REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3c7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTPFGLDLG NNNSVLAVAR NRGIDIVVNE VSNRSTPSVV GFGPKNRYLG DATA SEQUENCE ETGKNKQTSN IKNTVANLKR IIGLDYHHPD FEQESKHFTS KLVELDDKKT DATA SEQUENCE GAEVRFAGEK HVFSATQLAA MFIDKVKDTV KQDTKANITD VCIAVPPWYT DATA SEQUENCE EEQRYNIADA ARIAGLNPVR IVNDVTAAGV SYGIFKTDLP EGEEKPRIVA DATA SEQUENCE FVDIGHSSYT CSIMAFKKGQ LKVLGTACDK HFGGRDFDLA ITEHFADEFK DATA SEQUENCE TKYKIDIREN PKAYNRILTA AEKLKKVLSA NTNAPFSVES VMNDVDVSSQ DATA SEQUENCE LSREELEELV KPLLERVTEP VTKALAQAKL SAEEVDFVEI IGGTTRIPTL DATA SEQUENCE KQSISEAFGK PLSTTLNQDE AIAKGAAFIC AIHSPTLRVR PFKFEDIHPY DATA SEQUENCE SVSYSWDKQV EDEDHMEVFP AGSSFPSTKL ITLNRTGDFS MAASYTDITQ DATA SEQUENCE LPPNTPEQIA NWEITGVQLP EGQDSVPVKL KLRCDPSGLH TIEEAYTIED DATA SEQUENCE IEVEEPIPLP EDAPEDAEQE FKKVTKTVKK DDLTIVAHTF GLDAKKLNEL DATA SEQUENCE IEKENEMLAQ DKLVAETEDR KNTLEEYIYT LRGKLEEEYA PFASDAEKTK DATA SEQUENCE LQGMLNKAEE WLYDEGFDSI KAKYIAKYEE LASLGNIIRG RYLAKEEEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 S N -0.677 115.030 115.700 0.012 0.000 2.600 2 S HA 0.802 5.267 4.470 -0.008 0.000 0.300 2 S C -0.021 174.594 174.600 0.024 0.000 1.087 2 S CA -0.632 57.577 58.200 0.015 0.000 0.965 2 S CB 2.173 65.385 63.200 0.020 0.000 1.089 2 S HN 0.331 nan 8.310 nan 0.000 0.496 3 T N 3.565 118.136 114.554 0.028 0.000 2.856 3 T HA 0.460 4.805 4.350 -0.008 0.000 0.292 3 T C -2.599 172.148 174.700 0.078 0.000 0.980 3 T CA -0.854 61.269 62.100 0.039 0.000 1.091 3 T CB 0.533 69.416 68.868 0.025 0.000 0.936 3 T HN 0.432 nan 8.240 nan 0.000 0.503 4 P HA 0.263 nan 4.420 nan 0.000 0.271 4 P C -1.118 176.295 177.300 0.189 0.000 1.226 4 P CA -0.403 62.758 63.100 0.101 0.000 0.765 4 P CB 0.160 31.888 31.700 0.047 0.000 0.835 5 F N 3.788 123.746 119.950 0.014 0.000 2.499 5 F HA 0.682 5.204 4.527 -0.008 0.000 0.333 5 F C -0.388 175.426 175.800 0.024 0.000 1.138 5 F CA -1.312 56.696 58.000 0.013 0.000 0.945 5 F CB 1.149 40.151 39.000 0.003 0.000 1.181 5 F HN 0.328 nan 8.300 nan 0.000 0.435 6 G N 6.002 114.827 108.800 0.042 0.000 2.379 6 G HA2 0.569 4.525 3.960 -0.008 0.000 0.327 6 G HA3 0.569 4.525 3.960 -0.008 0.000 0.327 6 G C -2.150 172.637 174.900 -0.189 0.000 1.145 6 G CA -0.691 44.314 45.100 -0.158 0.000 0.905 6 G HN 0.806 nan 8.290 nan 0.000 0.466 7 L N 1.369 122.401 121.223 -0.319 0.000 2.362 7 L HA 0.676 5.012 4.340 -0.008 0.000 0.275 7 L C -1.232 175.609 176.870 -0.049 0.000 0.998 7 L CA -0.966 53.797 54.840 -0.128 0.000 0.820 7 L CB 2.352 44.264 42.059 -0.246 0.000 1.270 7 L HN 0.401 nan 8.230 nan 0.000 0.415 8 D N 4.666 125.080 120.400 0.023 0.000 2.467 8 D HA 0.168 4.803 4.640 -0.008 0.000 0.220 8 D C -0.668 175.640 176.300 0.012 0.000 1.103 8 D CA 0.036 54.034 54.000 -0.003 0.000 0.886 8 D CB 0.585 41.389 40.800 0.007 0.000 1.025 8 D HN 0.704 nan 8.370 nan 0.000 0.514 9 L N 4.228 125.438 121.223 -0.022 0.000 2.423 9 L HA 0.435 4.771 4.340 -0.008 0.000 0.249 9 L C 0.769 177.598 176.870 -0.068 0.000 1.276 9 L CA -0.394 54.439 54.840 -0.011 0.000 1.199 9 L CB -0.043 42.008 42.059 -0.014 0.000 1.407 9 L HN 0.412 nan 8.230 nan 0.000 0.410 10 G N 0.360 109.131 108.800 -0.049 0.000 2.503 10 G HA2 -0.069 3.887 3.960 -0.008 0.000 0.257 10 G HA3 -0.069 3.887 3.960 -0.008 0.000 0.257 10 G C 0.671 175.524 174.900 -0.079 0.000 1.214 10 G CA -0.390 44.681 45.100 -0.049 0.000 0.839 10 G HN 0.573 nan 8.290 nan 0.000 0.559 11 N N 0.338 119.020 118.700 -0.029 0.000 2.223 11 N HA -0.156 4.579 4.740 -0.008 0.000 0.185 11 N C 1.810 177.190 175.510 -0.217 0.000 1.016 11 N CA 1.931 54.961 53.050 -0.035 0.000 0.863 11 N CB -0.077 38.503 38.487 0.155 0.000 0.983 11 N HN 0.678 nan 8.380 nan 0.000 0.429 12 N N -1.038 117.461 118.700 -0.334 0.000 2.278 12 N HA -0.076 4.660 4.740 -0.008 0.000 0.181 12 N C -0.959 174.387 175.510 -0.274 0.000 1.023 12 N CA 0.618 53.343 53.050 -0.541 0.000 0.862 12 N CB 0.065 38.208 38.487 -0.573 0.000 1.003 12 N HN 0.361 nan 8.380 nan 0.000 0.431 13 N N -0.954 117.651 118.700 -0.159 0.000 2.405 13 N HA 0.193 4.928 4.740 -0.008 0.000 0.274 13 N C -1.913 173.595 175.510 -0.003 0.000 1.170 13 N CA -0.669 52.341 53.050 -0.067 0.000 0.848 13 N CB 1.795 40.263 38.487 -0.032 0.000 1.629 13 N HN -0.193 nan 8.380 nan 0.000 0.481 14 S N 0.099 115.858 115.700 0.098 0.000 2.585 14 S HA 0.635 5.101 4.470 -0.008 0.000 0.277 14 S C -0.416 174.259 174.600 0.125 0.000 1.241 14 S CA -0.733 57.558 58.200 0.151 0.000 1.041 14 S CB 1.066 64.476 63.200 0.350 0.000 0.987 14 S HN 0.445 nan 8.310 nan 0.000 0.512 15 V N 3.753 123.727 119.914 0.101 0.000 2.378 15 V HA 0.325 4.441 4.120 -0.008 0.000 0.288 15 V C -0.954 175.216 176.094 0.126 0.000 1.016 15 V CA -0.861 61.492 62.300 0.088 0.000 0.840 15 V CB 0.982 32.838 31.823 0.055 0.000 0.994 15 V HN 0.578 nan 8.190 nan 0.000 0.431 16 L N 4.786 126.092 121.223 0.138 0.000 2.281 16 L HA 0.755 5.091 4.340 -0.008 0.000 0.285 16 L C 0.518 177.484 176.870 0.158 0.000 1.074 16 L CA 0.086 55.058 54.840 0.220 0.000 0.817 16 L CB 0.682 42.793 42.059 0.087 0.000 1.168 16 L HN 0.789 nan 8.230 nan 0.000 0.434 17 A N 3.398 126.355 122.820 0.230 0.000 2.380 17 A HA 0.920 5.236 4.320 -0.008 0.000 0.315 17 A C -0.695 177.011 177.584 0.203 0.000 1.101 17 A CA -0.544 51.587 52.037 0.157 0.000 0.771 17 A CB 2.039 21.112 19.000 0.123 0.000 1.287 17 A HN 0.668 nan 8.150 nan 0.000 0.436 18 V N -1.263 118.723 119.914 0.120 0.000 2.876 18 V HA 0.921 5.037 4.120 -0.008 0.000 0.312 18 V C -0.034 176.113 176.094 0.089 0.000 1.085 18 V CA -0.410 61.960 62.300 0.117 0.000 0.945 18 V CB 1.380 33.235 31.823 0.054 0.000 1.017 18 V HN 1.843 nan 8.190 nan 0.000 0.428 19 A N 5.183 128.053 122.820 0.084 0.000 2.276 19 A HA 0.963 5.279 4.320 -0.008 0.000 0.300 19 A C 0.161 177.769 177.584 0.040 0.000 1.235 19 A CA -0.330 51.745 52.037 0.063 0.000 0.867 19 A CB 0.340 19.365 19.000 0.042 0.000 1.137 19 A HN 1.581 nan 8.150 nan 0.000 0.527 20 R N 1.346 121.868 120.500 0.037 0.000 2.833 20 R HA 0.348 4.683 4.340 -0.008 0.000 0.259 20 R C -0.604 175.709 176.300 0.021 0.000 1.047 20 R CA -0.447 55.666 56.100 0.023 0.000 0.916 20 R CB -0.042 30.267 30.300 0.015 0.000 1.259 20 R HN 0.605 nan 8.270 nan 0.000 0.482 21 N N 1.738 120.447 118.700 0.014 0.000 2.727 21 N HA -0.230 4.506 4.740 -0.008 0.000 0.249 21 N C -0.779 174.743 175.510 0.021 0.000 1.048 21 N CA 1.133 54.191 53.050 0.012 0.000 0.714 21 N CB -0.639 37.852 38.487 0.007 0.000 0.959 21 N HN 0.797 nan 8.380 nan 0.000 0.544 22 R N -3.886 116.630 120.500 0.026 0.000 3.641 22 R HA -0.187 4.149 4.340 -0.008 0.000 0.286 22 R C 0.550 176.887 176.300 0.061 0.000 1.153 22 R CA 0.986 57.108 56.100 0.037 0.000 0.775 22 R CB -2.285 28.033 30.300 0.029 0.000 1.215 22 R HN 0.568 nan 8.270 nan 0.000 0.474 23 G N -0.359 108.483 108.800 0.070 0.000 2.606 23 G HA2 0.631 4.586 3.960 -0.008 0.000 0.300 23 G HA3 0.631 4.586 3.960 -0.008 0.000 0.300 23 G C -1.453 173.512 174.900 0.108 0.000 1.360 23 G CA -0.963 44.199 45.100 0.103 0.000 0.783 23 G HN 0.021 nan 8.290 nan 0.000 0.484 24 I N 1.496 122.144 120.570 0.130 0.000 2.410 24 I HA 0.385 4.550 4.170 -0.008 0.000 0.286 24 I C -1.172 174.980 176.117 0.059 0.000 1.009 24 I CA -0.528 60.843 61.300 0.119 0.000 1.111 24 I CB 2.011 40.127 38.000 0.193 0.000 1.262 24 I HN 0.212 nan 8.210 nan 0.000 0.443 25 D N 5.959 126.384 120.400 0.042 0.000 2.326 25 D HA 0.507 5.143 4.640 -0.008 0.000 0.248 25 D C -0.170 176.142 176.300 0.021 0.000 1.001 25 D CA -0.362 53.646 54.000 0.014 0.000 0.961 25 D CB 1.854 42.655 40.800 0.002 0.000 1.183 25 D HN 0.061 nan 8.370 nan 0.000 0.502 26 I N 0.810 121.384 120.570 0.005 0.000 2.488 26 I HA 0.222 4.388 4.170 -0.008 0.000 0.299 26 I C 0.146 176.260 176.117 -0.006 0.000 0.984 26 I CA -0.749 60.558 61.300 0.011 0.000 1.250 26 I CB 1.449 39.450 38.000 0.003 0.000 1.389 26 I HN 0.014 nan 8.210 nan 0.000 0.488 27 V N 5.962 125.869 119.914 -0.012 0.000 2.370 27 V HA 0.257 4.372 4.120 -0.008 0.000 0.279 27 V C 0.223 176.295 176.094 -0.037 0.000 1.029 27 V CA -0.752 61.524 62.300 -0.041 0.000 0.870 27 V CB 1.647 33.420 31.823 -0.083 0.000 0.984 27 V HN 0.532 nan 8.190 nan 0.000 0.451 28 V N 3.172 123.063 119.914 -0.039 0.000 2.686 28 V HA 0.569 4.685 4.120 -0.008 0.000 0.295 28 V C 0.250 176.317 176.094 -0.046 0.000 1.057 28 V CA -0.760 61.519 62.300 -0.035 0.000 1.012 28 V CB 1.138 32.943 31.823 -0.030 0.000 1.006 28 V HN 0.955 nan 8.190 nan 0.000 0.477 29 N N 2.618 121.293 118.700 -0.041 0.000 2.514 29 N HA 0.191 4.927 4.740 -0.008 0.000 0.299 29 N C 1.109 176.592 175.510 -0.046 0.000 1.292 29 N CA -0.031 52.988 53.050 -0.052 0.000 0.963 29 N CB -0.002 38.456 38.487 -0.049 0.000 1.124 29 N HN 0.735 nan 8.380 nan 0.000 0.580 30 E N -0.556 119.614 120.200 -0.049 0.000 2.118 30 E HA -0.178 4.168 4.350 -0.008 0.000 0.195 30 E C 1.386 177.966 176.600 -0.035 0.000 0.992 30 E CA 1.892 58.266 56.400 -0.044 0.000 0.804 30 E CB -0.921 28.752 29.700 -0.046 0.000 0.741 30 E HN 0.504 nan 8.360 nan 0.000 0.458 31 V N -1.664 118.232 119.914 -0.030 0.000 3.499 31 V HA 0.276 4.392 4.120 -0.008 0.000 0.308 31 V C 0.454 176.535 176.094 -0.022 0.000 1.319 31 V CA 0.329 62.614 62.300 -0.024 0.000 1.194 31 V CB -0.528 31.283 31.823 -0.021 0.000 1.072 31 V HN 0.166 nan 8.190 nan 0.000 0.426 32 S N 0.465 116.150 115.700 -0.025 0.000 3.382 32 S HA -0.174 4.292 4.470 -0.008 0.000 0.293 32 S C 0.325 174.913 174.600 -0.019 0.000 1.262 32 S CA 1.146 59.332 58.200 -0.023 0.000 0.969 32 S CB -1.884 61.304 63.200 -0.021 0.000 1.136 32 S HN 0.873 nan 8.310 nan 0.000 0.635 33 N N 0.781 119.471 118.700 -0.016 0.000 2.515 33 N HA 0.307 5.042 4.740 -0.008 0.000 0.279 33 N C 0.989 176.493 175.510 -0.010 0.000 1.164 33 N CA -0.394 52.649 53.050 -0.011 0.000 0.982 33 N CB 0.503 38.987 38.487 -0.006 0.000 1.170 33 N HN 0.340 nan 8.380 nan 0.000 0.474 34 R N -0.416 120.081 120.500 -0.006 0.000 2.317 34 R HA 0.086 4.422 4.340 -0.008 0.000 0.208 34 R C 0.048 176.353 176.300 0.009 0.000 0.914 34 R CA 0.090 56.188 56.100 -0.003 0.000 1.060 34 R CB 0.103 30.399 30.300 -0.006 0.000 1.015 34 R HN 0.549 nan 8.270 nan 0.000 0.498 35 S N -0.292 115.416 115.700 0.014 0.000 2.668 35 S HA 0.253 4.718 4.470 -0.008 0.000 0.277 35 S C -0.352 174.275 174.600 0.045 0.000 1.170 35 S CA -0.845 57.375 58.200 0.033 0.000 0.994 35 S CB 1.984 65.202 63.200 0.029 0.000 1.051 35 S HN -0.021 nan 8.310 nan 0.000 0.484 36 T N 5.211 119.812 114.554 0.078 0.000 2.919 36 T HA 0.401 4.746 4.350 -0.008 0.000 0.302 36 T C -2.666 172.137 174.700 0.172 0.000 1.031 36 T CA -0.727 61.445 62.100 0.120 0.000 1.127 36 T CB 0.344 69.278 68.868 0.111 0.000 0.952 36 T HN 0.498 nan 8.240 nan 0.000 0.540 37 P HA 0.256 nan 4.420 nan 0.000 0.281 37 P C -0.396 176.927 177.300 0.037 0.000 1.252 37 P CA -0.445 62.685 63.100 0.050 0.000 0.778 37 P CB 0.459 32.170 31.700 0.018 0.000 0.895 38 S N 1.771 117.316 115.700 -0.259 0.000 4.069 38 S HA 0.190 4.655 4.470 -0.008 0.000 0.192 38 S C 0.223 174.480 174.600 -0.571 0.000 1.441 38 S CA -0.244 57.449 58.200 -0.844 0.000 0.994 38 S CB -0.826 61.947 63.200 -0.711 0.000 1.456 38 S HN 0.183 nan 8.310 nan 0.000 0.458 39 V N 1.660 121.423 119.914 -0.252 0.000 2.495 39 V HA 0.453 4.569 4.120 -0.008 0.000 0.298 39 V C -0.049 176.048 176.094 0.005 0.000 1.031 39 V CA -0.748 61.489 62.300 -0.105 0.000 0.871 39 V CB 1.928 33.730 31.823 -0.035 0.000 0.988 39 V HN 0.222 nan 8.190 nan 0.000 0.432 40 V N 3.614 123.499 119.914 -0.048 0.000 2.417 40 V HA 0.883 4.998 4.120 -0.008 0.000 0.291 40 V C 0.555 176.499 176.094 -0.249 0.000 1.024 40 V CA 0.028 62.238 62.300 -0.150 0.000 0.861 40 V CB 1.634 33.346 31.823 -0.184 0.000 0.985 40 V HN 1.035 nan 8.190 nan 0.000 0.436 41 G N 3.448 112.015 108.800 -0.388 0.000 2.574 41 G HA2 0.769 4.724 3.960 -0.008 0.000 0.299 41 G HA3 0.769 4.724 3.960 -0.008 0.000 0.299 41 G C -1.693 172.815 174.900 -0.654 0.000 1.298 41 G CA -0.510 44.423 45.100 -0.278 0.000 0.952 41 G HN 0.387 nan 8.290 nan 0.000 0.477 42 F N 0.518 120.404 119.950 -0.107 0.000 2.477 42 F HA 0.590 5.114 4.527 -0.005 0.000 0.335 42 F C 0.959 176.633 175.800 -0.210 0.000 1.130 42 F CA -0.456 57.430 58.000 -0.191 0.000 0.948 42 F CB 2.291 41.245 39.000 -0.077 0.000 1.154 42 F HN 0.711 nan 8.300 nan 0.000 0.439 43 G N 1.897 110.457 108.800 -0.400 0.000 2.546 43 G HA2 0.457 4.412 3.960 -0.008 0.000 0.239 43 G HA3 0.457 4.412 3.960 -0.008 0.000 0.239 43 G C -2.290 172.667 174.900 0.095 0.000 1.476 43 G CA -0.929 44.015 45.100 -0.260 0.000 1.064 43 G HN 0.443 nan 8.290 nan 0.000 0.561 44 P HA 0.309 nan 4.420 nan 0.000 0.302 44 P C 0.208 177.493 177.300 -0.024 0.000 1.455 44 P CA 0.247 63.366 63.100 0.031 0.000 1.200 44 P CB 1.196 32.945 31.700 0.082 0.000 1.586 45 K N -0.100 120.295 120.400 -0.009 0.000 2.591 45 K HA 0.120 4.435 4.320 -0.008 0.000 0.207 45 K C -0.302 176.309 176.600 0.019 0.000 1.711 45 K CA 0.214 56.501 56.287 -0.001 0.000 1.059 45 K CB 0.812 33.350 32.500 0.063 0.000 1.449 45 K HN 0.214 nan 8.250 nan 0.000 0.605 46 N N -1.100 117.632 118.700 0.053 0.000 3.308 46 N HA 0.293 5.028 4.740 -0.008 0.000 0.276 46 N C -1.577 173.971 175.510 0.064 0.000 1.533 46 N CA -1.046 52.070 53.050 0.110 0.000 0.878 46 N CB 1.102 39.657 38.487 0.113 0.000 1.566 46 N HN -0.189 nan 8.380 nan 0.000 0.546 47 R N -0.604 119.902 120.500 0.009 0.000 2.540 47 R HA 0.355 4.691 4.340 -0.008 0.000 0.287 47 R C -1.248 174.916 176.300 -0.226 0.000 0.980 47 R CA -0.697 55.237 56.100 -0.276 0.000 0.966 47 R CB 0.952 31.056 30.300 -0.327 0.000 1.106 47 R HN 0.491 nan 8.270 nan 0.000 0.480 48 Y N 2.788 123.003 120.300 -0.141 0.000 2.434 48 Y HA 0.333 4.882 4.550 -0.003 0.000 0.341 48 Y C -0.054 175.758 175.900 -0.146 0.000 0.965 48 Y CA -0.819 57.220 58.100 -0.101 0.000 1.205 48 Y CB 0.565 38.996 38.460 -0.048 0.000 1.121 48 Y HN 0.221 nan 8.280 nan 0.000 0.507 49 L N 3.439 124.680 121.223 0.031 0.000 2.298 49 L HA 0.647 4.982 4.340 -0.008 0.000 0.284 49 L C 0.904 177.791 176.870 0.027 0.000 1.013 49 L CA -0.292 54.536 54.840 -0.020 0.000 0.824 49 L CB 1.406 43.415 42.059 -0.084 0.000 1.221 49 L HN 0.909 nan 8.230 nan 0.000 0.418 50 G N 2.904 111.796 108.800 0.153 0.000 2.559 50 G HA2 -0.394 3.561 3.960 -0.008 0.000 0.282 50 G HA3 -0.394 3.561 3.960 -0.008 0.000 0.282 50 G C 0.768 175.741 174.900 0.123 0.000 1.177 50 G CA 0.673 45.908 45.100 0.226 0.000 0.960 50 G HN 0.646 nan 8.290 nan 0.000 0.540 51 E N 0.195 120.428 120.200 0.055 0.000 2.058 51 E HA -0.039 4.307 4.350 -0.008 0.000 0.194 51 E C 2.854 179.462 176.600 0.013 0.000 0.997 51 E CA 2.765 59.181 56.400 0.028 0.000 0.801 51 E CB -0.648 29.053 29.700 0.001 0.000 0.746 51 E HN 0.588 nan 8.360 nan 0.000 0.450 52 T N -0.525 114.033 114.554 0.007 0.000 2.652 52 T HA -0.178 4.167 4.350 -0.008 0.000 0.267 52 T C 1.880 176.582 174.700 0.003 0.000 1.039 52 T CA 1.416 63.505 62.100 -0.018 0.000 1.153 52 T CB -1.156 67.709 68.868 -0.005 0.000 0.863 52 T HN 0.426 nan 8.240 nan 0.000 0.428 53 G N 1.684 110.528 108.800 0.074 0.000 2.597 53 G HA2 -0.383 3.572 3.960 -0.008 0.000 0.222 53 G HA3 -0.383 3.572 3.960 -0.008 0.000 0.222 53 G C 1.491 176.423 174.900 0.052 0.000 1.135 53 G CA 1.557 46.714 45.100 0.095 0.000 0.759 53 G HN 0.496 nan 8.290 nan 0.000 0.595 54 K N 0.107 120.524 120.400 0.028 0.000 2.057 54 K HA -0.124 4.192 4.320 -0.008 0.000 0.207 54 K C 2.451 179.054 176.600 0.005 0.000 1.049 54 K CA 1.243 57.538 56.287 0.014 0.000 0.931 54 K CB -0.199 32.304 32.500 0.006 0.000 0.714 54 K HN 0.265 nan 8.250 nan 0.000 0.440 55 N N 1.080 119.771 118.700 -0.014 0.000 2.005 55 N HA -0.193 4.542 4.740 -0.008 0.000 0.199 55 N C 1.333 176.830 175.510 -0.021 0.000 1.054 55 N CA 1.820 54.851 53.050 -0.030 0.000 0.864 55 N CB -0.241 38.206 38.487 -0.067 0.000 1.063 55 N HN 0.017 nan 8.380 nan 0.000 0.428 56 K N 0.707 121.084 120.400 -0.038 0.000 2.366 56 K HA -0.197 4.119 4.320 -0.008 0.000 0.202 56 K C 1.642 178.278 176.600 0.060 0.000 1.045 56 K CA 0.643 56.932 56.287 0.003 0.000 0.934 56 K CB -0.411 32.104 32.500 0.024 0.000 0.746 56 K HN 0.241 nan 8.250 nan 0.000 0.470 57 Q N 0.095 119.928 119.800 0.054 0.000 2.294 57 Q HA -0.239 4.097 4.340 -0.008 0.000 0.215 57 Q C 1.172 177.216 176.000 0.072 0.000 1.000 57 Q CA 2.607 58.449 55.803 0.064 0.000 0.916 57 Q CB -0.351 28.414 28.738 0.045 0.000 0.932 57 Q HN 0.455 nan 8.270 nan 0.000 0.420 58 T N -1.733 112.857 114.554 0.059 0.000 3.042 58 T HA 0.105 4.450 4.350 -0.008 0.000 0.245 58 T C 1.796 176.536 174.700 0.067 0.000 1.029 58 T CA 0.498 62.634 62.100 0.060 0.000 1.120 58 T CB -0.029 68.865 68.868 0.043 0.000 0.917 58 T HN 0.226 nan 8.240 nan 0.000 0.467 59 S N 2.683 118.421 115.700 0.064 0.000 2.338 59 S HA -0.052 4.413 4.470 -0.008 0.000 0.218 59 S C 1.736 176.401 174.600 0.109 0.000 1.032 59 S CA 0.867 59.112 58.200 0.076 0.000 0.999 59 S CB -0.365 62.874 63.200 0.065 0.000 0.905 59 S HN 0.285 nan 8.310 nan 0.000 0.439 60 N N 1.395 120.177 118.700 0.136 0.000 2.313 60 N HA 0.223 4.959 4.740 -0.008 0.000 0.207 60 N C 1.114 176.726 175.510 0.170 0.000 1.141 60 N CA -0.216 52.945 53.050 0.185 0.000 0.830 60 N CB -0.537 38.110 38.487 0.267 0.000 1.008 60 N HN 0.510 nan 8.380 nan 0.000 0.481 61 I N 0.019 120.671 120.570 0.137 0.000 2.227 61 I HA -0.361 3.804 4.170 -0.008 0.000 0.250 61 I C 1.523 177.731 176.117 0.151 0.000 1.087 61 I CA 1.583 62.963 61.300 0.132 0.000 1.352 61 I CB 0.227 38.296 38.000 0.115 0.000 1.043 61 I HN -0.005 nan 8.210 nan 0.000 0.425 62 K N 0.948 121.439 120.400 0.152 0.000 2.103 62 K HA -0.010 4.306 4.320 -0.008 0.000 0.204 62 K C 0.940 177.656 176.600 0.193 0.000 1.052 62 K CA 0.956 57.338 56.287 0.158 0.000 0.945 62 K CB -0.496 32.084 32.500 0.134 0.000 0.722 62 K HN 0.503 nan 8.250 nan 0.000 0.443 63 N N 1.039 119.871 118.700 0.221 0.000 2.376 63 N HA 0.025 4.760 4.740 -0.008 0.000 0.249 63 N C -0.622 175.091 175.510 0.339 0.000 1.140 63 N CA 0.120 53.348 53.050 0.295 0.000 0.870 63 N CB 0.838 39.515 38.487 0.317 0.000 1.124 63 N HN -0.112 nan 8.380 nan 0.000 0.505 64 T N 0.747 115.456 114.554 0.259 0.000 2.770 64 T HA 0.389 4.735 4.350 -0.008 0.000 0.283 64 T C -0.047 174.776 174.700 0.205 0.000 0.988 64 T CA -0.422 61.801 62.100 0.205 0.000 0.957 64 T CB 1.946 70.903 68.868 0.149 0.000 0.930 64 T HN -0.200 nan 8.240 nan 0.000 0.443 65 V N 3.018 123.049 119.914 0.196 0.000 2.334 65 V HA 0.823 4.939 4.120 -0.008 0.000 0.281 65 V C 0.338 176.463 176.094 0.050 0.000 1.016 65 V CA -0.719 61.711 62.300 0.216 0.000 0.832 65 V CB 0.632 32.658 31.823 0.339 0.000 0.999 65 V HN 1.050 nan 8.190 nan 0.000 0.439 66 A N 3.480 126.242 122.820 -0.097 0.000 2.858 66 A HA 0.748 5.063 4.320 -0.008 0.000 0.232 66 A C 0.740 178.118 177.584 -0.342 0.000 1.258 66 A CA -0.541 51.374 52.037 -0.202 0.000 0.909 66 A CB 0.502 19.378 19.000 -0.206 0.000 1.491 66 A HN 0.785 nan 8.150 nan 0.000 0.472 67 N N -0.957 117.575 118.700 -0.280 0.000 2.741 67 N HA -0.162 4.573 4.740 -0.008 0.000 0.251 67 N C 1.044 176.577 175.510 0.038 0.000 1.112 67 N CA 0.960 53.909 53.050 -0.168 0.000 0.750 67 N CB -1.366 36.889 38.487 -0.386 0.000 1.119 67 N HN 0.582 nan 8.380 nan 0.000 0.561 68 L N 0.496 121.715 121.223 -0.008 0.000 2.030 68 L HA -0.294 4.042 4.340 -0.008 0.000 0.222 68 L C 2.497 179.442 176.870 0.125 0.000 1.082 68 L CA 2.876 57.750 54.840 0.056 0.000 0.785 68 L CB -0.645 41.366 42.059 -0.079 0.000 0.895 68 L HN 0.484 nan 8.230 nan 0.000 0.439 69 K N -0.108 120.351 120.400 0.098 0.000 2.365 69 K HA -0.111 4.205 4.320 -0.008 0.000 0.199 69 K C 1.907 178.702 176.600 0.326 0.000 1.045 69 K CA 0.964 57.361 56.287 0.184 0.000 0.962 69 K CB -0.104 32.441 32.500 0.074 0.000 0.759 69 K HN 0.268 nan 8.250 nan 0.000 0.469 70 R N 0.845 121.522 120.500 0.296 0.000 2.254 70 R HA 0.191 4.526 4.340 -0.008 0.000 0.195 70 R C 1.919 178.372 176.300 0.256 0.000 0.957 70 R CA 0.766 57.075 56.100 0.347 0.000 1.024 70 R CB -0.088 30.381 30.300 0.282 0.000 0.952 70 R HN 0.438 nan 8.270 nan 0.000 0.484 71 I N -1.684 119.030 120.570 0.240 0.000 3.793 71 I HA 0.169 4.335 4.170 -0.008 0.000 0.315 71 I C 0.369 176.566 176.117 0.133 0.000 1.275 71 I CA -0.177 61.220 61.300 0.161 0.000 1.214 71 I CB 0.179 38.270 38.000 0.151 0.000 1.018 71 I HN -0.159 nan 8.210 nan 0.000 0.439 72 I N 3.951 124.602 120.570 0.134 0.000 2.668 72 I HA 0.015 4.181 4.170 -0.008 0.000 0.285 72 I C 1.638 177.743 176.117 -0.019 0.000 1.168 72 I CA 1.425 62.762 61.300 0.062 0.000 1.424 72 I CB -0.033 38.000 38.000 0.055 0.000 1.377 72 I HN 0.610 nan 8.210 nan 0.000 0.560 73 G N 5.810 114.604 108.800 -0.010 0.000 2.205 73 G HA2 -0.309 3.647 3.960 -0.008 0.000 0.269 73 G HA3 -0.309 3.647 3.960 -0.008 0.000 0.269 73 G C 0.357 175.271 174.900 0.022 0.000 0.977 73 G CA 0.080 45.157 45.100 -0.039 0.000 0.652 73 G HN 0.541 nan 8.290 nan 0.000 0.539 74 L N 1.626 122.890 121.223 0.068 0.000 2.562 74 L HA 0.465 4.801 4.340 -0.008 0.000 0.271 74 L C 0.276 177.257 176.870 0.186 0.000 1.167 74 L CA -0.407 54.502 54.840 0.113 0.000 0.917 74 L CB 0.220 42.336 42.059 0.096 0.000 1.187 74 L HN 0.199 nan 8.230 nan 0.000 0.482 75 D N 3.149 123.682 120.400 0.222 0.000 2.383 75 D HA -0.030 4.606 4.640 -0.008 0.000 0.252 75 D C 0.652 177.107 176.300 0.259 0.000 1.166 75 D CA 0.299 54.438 54.000 0.231 0.000 0.879 75 D CB 0.552 41.481 40.800 0.215 0.000 1.164 75 D HN 0.550 nan 8.370 nan 0.000 0.462 76 Y N 3.035 123.379 120.300 0.074 0.000 2.315 76 Y HA -0.218 4.329 4.550 -0.006 0.000 0.288 76 Y C 1.427 177.056 175.900 -0.452 0.000 1.154 76 Y CA 1.726 59.718 58.100 -0.179 0.000 1.229 76 Y CB 0.162 38.465 38.460 -0.262 0.000 0.980 76 Y HN 0.622 nan 8.280 nan 0.000 0.540 77 H N -1.589 117.432 119.070 -0.081 0.000 2.586 77 H HA 0.031 4.582 4.556 -0.007 0.000 0.273 77 H C 0.193 175.507 175.328 -0.023 0.000 0.997 77 H CA 0.186 56.154 56.048 -0.133 0.000 1.177 77 H CB -0.362 29.381 29.762 -0.031 0.000 1.471 77 H HN 0.227 nan 8.280 nan 0.000 0.538 78 H N 3.130 122.232 119.070 0.054 0.000 3.209 78 H HA -0.068 4.484 4.556 -0.008 0.000 0.297 78 H C -1.634 173.729 175.328 0.060 0.000 0.936 78 H CA -0.768 55.325 56.048 0.075 0.000 1.392 78 H CB 0.915 30.742 29.762 0.110 0.000 1.349 78 H HN 0.100 nan 8.280 nan 0.000 0.568 79 P HA -0.111 nan 4.420 nan 0.000 0.227 79 P C 0.159 177.594 177.300 0.225 0.000 1.145 79 P CA 1.329 64.493 63.100 0.107 0.000 0.769 79 P CB 0.350 32.034 31.700 -0.026 0.000 0.769 80 D N -3.750 116.932 120.400 0.470 0.000 2.500 80 D HA 0.098 4.734 4.640 -0.008 0.000 0.217 80 D C 1.193 177.531 176.300 0.063 0.000 1.159 80 D CA -0.369 53.732 54.000 0.169 0.000 0.828 80 D CB -0.595 40.247 40.800 0.070 0.000 1.039 80 D HN 0.035 nan 8.370 nan 0.000 0.512 81 F N 2.542 122.469 119.950 -0.038 0.000 2.106 81 F HA -0.356 4.166 4.527 -0.009 0.000 0.299 81 F C 2.246 177.990 175.800 -0.094 0.000 1.082 81 F CA 2.013 59.939 58.000 -0.123 0.000 1.244 81 F CB 0.239 39.102 39.000 -0.229 0.000 0.997 81 F HN -0.124 nan 8.300 nan 0.000 0.486 82 E N 0.286 120.554 120.200 0.113 0.000 2.132 82 E HA -0.323 4.023 4.350 -0.008 0.000 0.218 82 E C 2.112 178.681 176.600 -0.053 0.000 1.058 82 E CA 2.430 58.843 56.400 0.022 0.000 0.882 82 E CB -0.550 29.156 29.700 0.011 0.000 0.774 82 E HN 0.521 nan 8.360 nan 0.000 0.467 83 Q N -0.683 119.072 119.800 -0.075 0.000 2.291 83 Q HA -0.139 4.197 4.340 -0.008 0.000 0.206 83 Q C 1.827 177.877 176.000 0.084 0.000 0.976 83 Q CA 1.160 56.926 55.803 -0.061 0.000 0.875 83 Q CB 0.069 28.654 28.738 -0.255 0.000 0.927 83 Q HN 0.379 nan 8.270 nan 0.000 0.450 84 E N -0.063 120.127 120.200 -0.017 0.000 2.057 84 E HA -0.056 4.289 4.350 -0.008 0.000 0.190 84 E C 2.097 178.787 176.600 0.151 0.000 0.969 84 E CA 1.178 57.614 56.400 0.059 0.000 0.812 84 E CB -0.269 29.351 29.700 -0.134 0.000 0.777 84 E HN 0.304 nan 8.360 nan 0.000 0.455 85 S N 1.342 116.955 115.700 -0.143 0.000 2.402 85 S HA -0.126 4.339 4.470 -0.008 0.000 0.229 85 S C 1.940 176.597 174.600 0.096 0.000 1.021 85 S CA 1.232 59.407 58.200 -0.041 0.000 0.974 85 S CB -0.178 62.889 63.200 -0.220 0.000 0.800 85 S HN 0.115 nan 8.310 nan 0.000 0.484 86 K N 0.925 121.319 120.400 -0.009 0.000 2.148 86 K HA -0.264 4.051 4.320 -0.008 0.000 0.213 86 K C 1.563 178.052 176.600 -0.186 0.000 1.050 86 K CA 2.142 58.344 56.287 -0.142 0.000 0.932 86 K CB -0.371 31.968 32.500 -0.268 0.000 0.717 86 K HN 0.650 nan 8.250 nan 0.000 0.462 87 H N -1.823 117.310 119.070 0.104 0.000 2.551 87 H HA 0.079 4.630 4.556 -0.008 0.000 0.271 87 H C 0.224 175.565 175.328 0.022 0.000 0.984 87 H CA -0.015 56.071 56.048 0.064 0.000 1.164 87 H CB 0.163 29.937 29.762 0.020 0.000 1.437 87 H HN 0.039 nan 8.280 nan 0.000 0.550 88 F N -0.118 119.889 119.950 0.095 0.000 2.291 88 F HA 0.176 4.698 4.527 -0.009 0.000 0.305 88 F C 1.710 177.560 175.800 0.084 0.000 1.171 88 F CA 0.225 58.277 58.000 0.086 0.000 1.090 88 F CB 1.393 40.426 39.000 0.055 0.000 1.436 88 F HN -0.174 nan 8.300 nan 0.000 0.509 89 T N -2.036 112.723 114.554 0.341 0.000 3.200 89 T HA 0.092 4.438 4.350 -0.008 0.000 0.259 89 T C -0.206 174.629 174.700 0.226 0.000 0.855 89 T CA 0.379 62.609 62.100 0.216 0.000 0.865 89 T CB -0.506 68.453 68.868 0.152 0.000 1.270 89 T HN 0.501 nan 8.240 nan 0.000 0.563 90 S N 2.221 118.103 115.700 0.303 0.000 2.654 90 S HA 0.599 5.064 4.470 -0.008 0.000 0.283 90 S C -0.272 174.454 174.600 0.210 0.000 1.180 90 S CA -0.896 57.455 58.200 0.251 0.000 1.021 90 S CB 1.318 64.689 63.200 0.286 0.000 1.018 90 S HN 0.607 nan 8.310 nan 0.000 0.532 91 K N 1.558 122.045 120.400 0.146 0.000 2.322 91 K HA 0.339 4.654 4.320 -0.008 0.000 0.283 91 K C -1.021 175.631 176.600 0.086 0.000 1.042 91 K CA -0.442 55.911 56.287 0.109 0.000 0.958 91 K CB 0.077 32.629 32.500 0.086 0.000 0.984 91 K HN 0.623 nan 8.250 nan 0.000 0.473 92 L N 3.868 125.142 121.223 0.084 0.000 2.307 92 L HA 0.449 4.784 4.340 -0.008 0.000 0.282 92 L C -0.148 176.853 176.870 0.218 0.000 1.051 92 L CA -1.130 53.780 54.840 0.117 0.000 0.804 92 L CB 1.575 43.699 42.059 0.107 0.000 1.197 92 L HN 0.626 nan 8.230 nan 0.000 0.431 93 V N -0.742 119.245 119.914 0.121 0.000 2.962 93 V HA 0.533 4.648 4.120 -0.008 0.000 0.313 93 V C -0.438 175.394 176.094 -0.436 0.000 1.099 93 V CA -0.949 61.281 62.300 -0.116 0.000 0.971 93 V CB 1.848 33.600 31.823 -0.118 0.000 1.028 93 V HN 0.832 nan 8.190 nan 0.000 0.430 94 E N 1.431 120.913 120.200 -1.198 0.000 2.390 94 E HA 0.522 4.867 4.350 -0.008 0.000 0.261 94 E C -1.094 175.271 176.600 -0.391 0.000 1.076 94 E CA -0.471 55.272 56.400 -1.095 0.000 0.905 94 E CB 1.270 30.197 29.700 -1.290 0.000 0.984 94 E HN 0.688 nan 8.360 nan 0.000 0.427 95 L N 1.798 122.905 121.223 -0.194 0.000 2.293 95 L HA 0.237 4.573 4.340 -0.008 0.000 0.264 95 L C 1.137 177.968 176.870 -0.065 0.000 1.029 95 L CA -0.815 53.968 54.840 -0.095 0.000 0.897 95 L CB 0.905 42.948 42.059 -0.026 0.000 1.497 95 L HN 0.655 nan 8.230 nan 0.000 0.495 96 D N 0.101 120.478 120.400 -0.037 0.000 2.144 96 D HA -0.166 4.470 4.640 -0.008 0.000 0.199 96 D C 0.670 176.967 176.300 -0.005 0.000 0.984 96 D CA 1.529 55.515 54.000 -0.025 0.000 0.834 96 D CB -0.166 40.624 40.800 -0.017 0.000 0.955 96 D HN 0.622 nan 8.370 nan 0.000 0.465 97 D N 0.378 120.785 120.400 0.012 0.000 2.336 97 D HA -0.051 4.585 4.640 -0.008 0.000 0.229 97 D C 0.571 176.903 176.300 0.052 0.000 1.061 97 D CA 0.040 54.060 54.000 0.033 0.000 0.875 97 D CB 0.033 40.860 40.800 0.046 0.000 0.904 97 D HN -0.077 nan 8.370 nan 0.000 0.525 98 K N -1.341 119.087 120.400 0.047 0.000 3.500 98 K HA -0.134 4.181 4.320 -0.008 0.000 0.313 98 K C -0.098 176.590 176.600 0.147 0.000 1.338 98 K CA 0.775 57.120 56.287 0.097 0.000 0.963 98 K CB -1.291 31.280 32.500 0.118 0.000 1.267 98 K HN 0.288 nan 8.250 nan 0.000 0.448 99 K N 1.061 121.528 120.400 0.111 0.000 2.106 99 K HA 0.364 4.680 4.320 -0.008 0.000 0.246 99 K C 0.535 177.241 176.600 0.177 0.000 0.987 99 K CA -0.250 56.126 56.287 0.149 0.000 0.904 99 K CB 0.762 33.327 32.500 0.108 0.000 1.071 99 K HN -0.038 nan 8.250 nan 0.000 0.453 100 T N 0.012 114.711 114.554 0.241 0.000 2.913 100 T HA 0.614 4.959 4.350 -0.008 0.000 0.287 100 T C 0.328 175.129 174.700 0.167 0.000 1.008 100 T CA -0.509 61.771 62.100 0.300 0.000 1.067 100 T CB 1.357 70.463 68.868 0.397 0.000 0.996 100 T HN 0.657 nan 8.240 nan 0.000 0.513 101 G N -0.416 108.466 108.800 0.138 0.000 2.663 101 G HA2 0.690 4.645 3.960 -0.008 0.000 0.299 101 G HA3 0.690 4.645 3.960 -0.008 0.000 0.299 101 G C -2.013 172.939 174.900 0.086 0.000 1.372 101 G CA -0.563 44.600 45.100 0.104 0.000 0.781 101 G HN 0.912 nan 8.290 nan 0.000 0.491 102 A N -0.332 122.555 122.820 0.111 0.000 2.393 102 A HA 0.797 5.113 4.320 -0.008 0.000 0.306 102 A C -0.681 176.943 177.584 0.067 0.000 1.050 102 A CA -0.509 51.596 52.037 0.113 0.000 0.724 102 A CB 1.849 20.969 19.000 0.201 0.000 1.248 102 A HN 0.556 nan 8.150 nan 0.000 0.424 103 E N 1.231 121.461 120.200 0.050 0.000 2.134 103 E HA 0.543 4.888 4.350 -0.008 0.000 0.278 103 E C -1.102 175.523 176.600 0.041 0.000 0.959 103 E CA -0.427 55.980 56.400 0.012 0.000 0.783 103 E CB 1.299 31.005 29.700 0.009 0.000 1.095 103 E HN 0.756 nan 8.360 nan 0.000 0.399 104 V N 1.527 121.440 119.914 -0.000 0.000 2.888 104 V HA 0.534 4.650 4.120 -0.008 0.000 0.309 104 V C -0.590 175.550 176.094 0.078 0.000 1.114 104 V CA -1.236 61.081 62.300 0.029 0.000 0.940 104 V CB 1.726 33.485 31.823 -0.107 0.000 1.021 104 V HN 0.636 nan 8.190 nan 0.000 0.426 105 R N 3.055 123.638 120.500 0.138 0.000 2.242 105 R HA 0.632 4.968 4.340 -0.008 0.000 0.334 105 R C -1.319 175.132 176.300 0.252 0.000 1.071 105 R CA -0.146 56.052 56.100 0.163 0.000 0.922 105 R CB 0.426 30.805 30.300 0.132 0.000 1.023 105 R HN 0.855 nan 8.270 nan 0.000 0.458 106 F N 3.164 123.151 119.950 0.062 0.000 2.604 106 F HA 0.395 4.936 4.527 0.023 0.000 0.316 106 F C -0.420 175.391 175.800 0.019 0.000 1.136 106 F CA -0.190 57.825 58.000 0.025 0.000 0.989 106 F CB 1.552 40.497 39.000 -0.092 0.000 1.258 106 F HN 0.712 nan 8.300 nan 0.000 0.451 107 A N 3.814 126.157 122.820 -0.795 0.000 2.704 107 A HA 0.176 4.491 4.320 -0.008 0.000 0.299 107 A C 1.922 179.384 177.584 -0.204 0.000 1.507 107 A CA 1.984 53.673 52.037 -0.581 0.000 0.776 107 A CB -2.153 16.345 19.000 -0.837 0.000 1.027 107 A HN 2.931 nan 8.150 nan 0.000 0.475 108 G N -1.904 106.845 108.800 -0.086 0.000 2.900 108 G HA2 -0.295 3.661 3.960 -0.008 0.000 0.223 108 G HA3 -0.295 3.661 3.960 -0.008 0.000 0.223 108 G C 0.154 175.071 174.900 0.029 0.000 1.293 108 G CA 0.869 45.962 45.100 -0.011 0.000 0.792 108 G HN 1.243 nan 8.290 nan 0.000 0.527 109 E N 1.459 121.690 120.200 0.052 0.000 2.371 109 E HA 0.489 4.834 4.350 -0.008 0.000 0.257 109 E C 0.165 176.842 176.600 0.129 0.000 1.134 109 E CA -0.751 55.690 56.400 0.068 0.000 0.919 109 E CB 0.482 30.203 29.700 0.034 0.000 1.025 109 E HN 0.095 nan 8.360 nan 0.000 0.438 110 K N 1.715 122.138 120.400 0.038 0.000 2.436 110 K HA 0.135 4.450 4.320 -0.008 0.000 0.275 110 K C -0.690 175.888 176.600 -0.037 0.000 0.999 110 K CA 0.530 56.828 56.287 0.018 0.000 0.980 110 K CB 0.198 32.671 32.500 -0.045 0.000 0.919 110 K HN 0.438 nan 8.250 nan 0.000 0.484 111 H N -1.028 117.956 119.070 -0.142 0.000 2.768 111 H HA 0.451 4.993 4.556 -0.023 0.000 0.371 111 H C -1.031 174.026 175.328 -0.452 0.000 1.151 111 H CA -0.657 55.187 56.048 -0.340 0.000 1.165 111 H CB 1.635 31.146 29.762 -0.419 0.000 1.722 111 H HN 0.134 nan 8.280 nan 0.000 0.543 112 V N 3.715 123.358 119.914 -0.452 0.000 2.448 112 V HA 0.379 4.495 4.120 -0.008 0.000 0.295 112 V C -0.984 174.832 176.094 -0.463 0.000 1.025 112 V CA -0.651 61.442 62.300 -0.346 0.000 0.859 112 V CB 0.728 32.443 31.823 -0.180 0.000 0.988 112 V HN 0.505 nan 8.190 nan 0.000 0.431 113 F N 2.083 122.027 119.950 -0.009 0.000 2.532 113 F HA 0.621 5.144 4.527 -0.008 0.000 0.321 113 F C 0.723 176.553 175.800 0.049 0.000 1.089 113 F CA -0.642 57.371 58.000 0.022 0.000 0.926 113 F CB 2.252 41.259 39.000 0.013 0.000 1.168 113 F HN 0.532 nan 8.300 nan 0.000 0.459 114 S N 1.121 116.983 115.700 0.270 0.000 2.617 114 S HA 0.568 5.034 4.470 -0.008 0.000 0.269 114 S C 1.049 175.760 174.600 0.185 0.000 1.292 114 S CA -0.257 58.052 58.200 0.180 0.000 1.010 114 S CB 1.509 64.793 63.200 0.139 0.000 0.944 114 S HN 0.846 nan 8.310 nan 0.000 0.536 115 A N 1.937 124.851 122.820 0.157 0.000 1.986 115 A HA -0.060 4.255 4.320 -0.008 0.000 0.220 115 A C 2.163 179.830 177.584 0.140 0.000 1.171 115 A CA 2.184 54.314 52.037 0.155 0.000 0.640 115 A CB -1.861 17.226 19.000 0.144 0.000 0.811 115 A HN 0.905 nan 8.150 nan 0.000 0.451 116 T N -0.742 113.888 114.554 0.127 0.000 2.833 116 T HA -0.159 4.186 4.350 -0.008 0.000 0.269 116 T C 2.004 176.773 174.700 0.116 0.000 1.054 116 T CA 1.646 63.816 62.100 0.117 0.000 1.135 116 T CB -0.124 68.809 68.868 0.109 0.000 0.869 116 T HN 0.640 nan 8.240 nan 0.000 0.466 117 Q N -0.302 119.576 119.800 0.130 0.000 2.250 117 Q HA 0.193 4.528 4.340 -0.008 0.000 0.200 117 Q C 2.206 178.235 176.000 0.049 0.000 0.941 117 Q CA 0.333 56.205 55.803 0.115 0.000 0.872 117 Q CB 0.007 28.865 28.738 0.200 0.000 0.965 117 Q HN 0.464 nan 8.270 nan 0.000 0.480 118 L N -0.201 121.073 121.223 0.085 0.000 2.027 118 L HA -0.102 4.234 4.340 -0.008 0.000 0.206 118 L C 2.400 179.317 176.870 0.079 0.000 1.074 118 L CA 1.136 56.018 54.840 0.070 0.000 0.745 118 L CB -0.418 41.734 42.059 0.156 0.000 0.898 118 L HN 0.185 nan 8.230 nan 0.000 0.433 119 A N -0.231 122.654 122.820 0.108 0.000 2.015 119 A HA -0.055 4.260 4.320 -0.008 0.000 0.219 119 A C 2.457 180.122 177.584 0.134 0.000 1.163 119 A CA 1.391 53.504 52.037 0.128 0.000 0.646 119 A CB -0.527 18.549 19.000 0.126 0.000 0.806 119 A HN 0.392 nan 8.150 nan 0.000 0.448 120 A N -0.636 122.240 122.820 0.094 0.000 1.969 120 A HA -0.027 4.289 4.320 -0.008 0.000 0.218 120 A C 2.178 179.792 177.584 0.049 0.000 1.169 120 A CA 1.544 53.626 52.037 0.075 0.000 0.635 120 A CB -0.456 18.581 19.000 0.063 0.000 0.810 120 A HN 0.514 nan 8.150 nan 0.000 0.445 121 M N -2.102 117.510 119.600 0.021 0.000 2.086 121 M HA -0.073 4.402 4.480 -0.008 0.000 0.261 121 M C 2.095 178.398 176.300 0.006 0.000 1.067 121 M CA 1.851 57.129 55.300 -0.037 0.000 1.116 121 M CB -0.377 32.142 32.600 -0.135 0.000 1.348 121 M HN 0.556 nan 8.290 nan 0.000 0.407 122 F N 1.211 121.121 119.950 -0.068 0.000 2.075 122 F HA -0.193 4.328 4.527 -0.009 0.000 0.297 122 F C 2.027 177.824 175.800 -0.006 0.000 1.113 122 F CA 1.605 59.577 58.000 -0.046 0.000 1.218 122 F CB -0.320 38.662 39.000 -0.030 0.000 0.984 122 F HN -0.020 nan 8.300 nan 0.000 0.472 123 I N 0.188 120.813 120.570 0.092 0.000 2.248 123 I HA -0.353 3.813 4.170 -0.008 0.000 0.248 123 I C 2.186 178.287 176.117 -0.027 0.000 1.107 123 I CA 1.681 63.007 61.300 0.042 0.000 1.373 123 I CB -0.637 37.434 38.000 0.120 0.000 1.055 123 I HN 0.223 nan 8.210 nan 0.000 0.418 124 D N 0.962 121.339 120.400 -0.038 0.000 2.097 124 D HA -0.214 4.421 4.640 -0.008 0.000 0.195 124 D C 2.049 178.281 176.300 -0.114 0.000 0.989 124 D CA 1.348 55.319 54.000 -0.049 0.000 0.827 124 D CB 0.023 40.800 40.800 -0.038 0.000 0.966 124 D HN 0.130 nan 8.370 nan 0.000 0.456 125 K N 0.772 121.058 120.400 -0.190 0.000 2.001 125 K HA -0.165 4.151 4.320 -0.008 0.000 0.214 125 K C 2.125 178.564 176.600 -0.270 0.000 1.050 125 K CA 2.222 58.367 56.287 -0.237 0.000 0.934 125 K CB -0.781 31.531 32.500 -0.314 0.000 0.718 125 K HN 0.151 nan 8.250 nan 0.000 0.443 126 V N -0.312 119.372 119.914 -0.384 0.000 2.490 126 V HA -0.172 3.944 4.120 -0.008 0.000 0.250 126 V C 2.327 178.279 176.094 -0.236 0.000 1.061 126 V CA 2.161 64.280 62.300 -0.302 0.000 1.064 126 V CB -0.828 30.828 31.823 -0.277 0.000 0.670 126 V HN 0.479 nan 8.190 nan 0.000 0.461 127 K N 0.533 120.852 120.400 -0.135 0.000 2.057 127 K HA -0.296 4.019 4.320 -0.008 0.000 0.207 127 K C 2.058 178.541 176.600 -0.195 0.000 1.049 127 K CA 2.183 58.394 56.287 -0.128 0.000 0.931 127 K CB -0.463 32.052 32.500 0.025 0.000 0.714 127 K HN 0.579 nan 8.250 nan 0.000 0.440 128 D N 0.156 120.464 120.400 -0.153 0.000 2.084 128 D HA -0.112 4.524 4.640 -0.008 0.000 0.196 128 D C 1.551 177.753 176.300 -0.163 0.000 0.985 128 D CA 1.638 55.557 54.000 -0.135 0.000 0.826 128 D CB -0.425 40.310 40.800 -0.109 0.000 0.978 128 D HN 0.177 nan 8.370 nan 0.000 0.456 129 T N 0.116 114.561 114.554 -0.183 0.000 2.624 129 T HA -0.184 4.162 4.350 -0.008 0.000 0.266 129 T C 2.045 176.623 174.700 -0.204 0.000 1.050 129 T CA 2.006 64.000 62.100 -0.178 0.000 1.163 129 T CB -0.472 68.287 68.868 -0.182 0.000 0.861 129 T HN 0.023 nan 8.240 nan 0.000 0.443 130 V N 1.034 120.764 119.914 -0.307 0.000 2.453 130 V HA -0.092 4.023 4.120 -0.008 0.000 0.247 130 V C 2.461 178.410 176.094 -0.241 0.000 1.048 130 V CA 1.314 63.403 62.300 -0.351 0.000 1.049 130 V CB -0.460 30.947 31.823 -0.693 0.000 0.672 130 V HN 0.443 nan 8.190 nan 0.000 0.457 131 K N 0.080 120.355 120.400 -0.208 0.000 2.074 131 K HA -0.255 4.060 4.320 -0.008 0.000 0.209 131 K C 2.226 178.764 176.600 -0.103 0.000 1.048 131 K CA 1.853 58.061 56.287 -0.132 0.000 0.926 131 K CB -0.187 32.252 32.500 -0.102 0.000 0.713 131 K HN 0.580 nan 8.250 nan 0.000 0.444 132 Q N -0.036 119.700 119.800 -0.105 0.000 2.187 132 Q HA -0.109 4.227 4.340 -0.008 0.000 0.199 132 Q C 1.735 177.689 176.000 -0.076 0.000 0.957 132 Q CA 0.758 56.512 55.803 -0.082 0.000 0.857 132 Q CB 0.092 28.782 28.738 -0.080 0.000 0.929 132 Q HN 0.289 nan 8.270 nan 0.000 0.453 133 D N 0.330 120.676 120.400 -0.091 0.000 2.183 133 D HA -0.090 4.546 4.640 -0.008 0.000 0.205 133 D C 1.794 178.053 176.300 -0.069 0.000 0.962 133 D CA 1.577 55.531 54.000 -0.078 0.000 0.849 133 D CB 0.343 41.089 40.800 -0.089 0.000 0.978 133 D HN 0.275 nan 8.370 nan 0.000 0.488 134 T N -1.829 112.677 114.554 -0.080 0.000 2.985 134 T HA -0.005 4.341 4.350 -0.008 0.000 0.266 134 T C 1.319 175.991 174.700 -0.048 0.000 1.076 134 T CA 0.488 62.551 62.100 -0.061 0.000 1.135 134 T CB 0.228 69.055 68.868 -0.068 0.000 0.890 134 T HN 0.002 nan 8.240 nan 0.000 0.480 135 K N 0.156 120.525 120.400 -0.052 0.000 3.529 135 K HA -0.159 4.156 4.320 -0.008 0.000 0.313 135 K C 0.546 177.125 176.600 -0.035 0.000 1.316 135 K CA 1.076 57.338 56.287 -0.041 0.000 0.988 135 K CB -2.194 30.286 32.500 -0.033 0.000 1.252 135 K HN 0.742 nan 8.250 nan 0.000 0.438 136 A N 0.733 123.530 122.820 -0.037 0.000 2.468 136 A HA 0.633 4.948 4.320 -0.008 0.000 0.277 136 A C -0.123 177.445 177.584 -0.027 0.000 1.203 136 A CA -0.318 51.703 52.037 -0.027 0.000 0.932 136 A CB 0.725 19.712 19.000 -0.021 0.000 1.438 136 A HN 0.156 nan 8.150 nan 0.000 0.468 137 N N -0.287 118.405 118.700 -0.014 0.000 2.498 137 N HA 0.502 5.238 4.740 -0.008 0.000 0.287 137 N C -1.306 174.206 175.510 0.004 0.000 1.097 137 N CA -0.185 52.861 53.050 -0.006 0.000 0.973 137 N CB 0.636 39.123 38.487 0.001 0.000 1.153 137 N HN 0.331 nan 8.380 nan 0.000 0.472 138 I N 2.816 123.393 120.570 0.012 0.000 2.468 138 I HA 0.232 4.398 4.170 -0.008 0.000 0.284 138 I C 0.707 176.866 176.117 0.070 0.000 1.038 138 I CA -0.319 61.008 61.300 0.044 0.000 1.083 138 I CB 0.655 38.664 38.000 0.014 0.000 1.223 138 I HN 0.763 nan 8.210 nan 0.000 0.443 139 T N 0.341 114.945 114.554 0.083 0.000 3.358 139 T HA 0.212 4.557 4.350 -0.008 0.000 0.263 139 T C 0.310 175.053 174.700 0.071 0.000 0.998 139 T CA -0.123 62.018 62.100 0.068 0.000 1.130 139 T CB 0.243 69.137 68.868 0.044 0.000 1.165 139 T HN 0.263 nan 8.240 nan 0.000 0.426 140 D N 1.734 122.174 120.400 0.066 0.000 2.350 140 D HA 0.587 5.223 4.640 -0.008 0.000 0.249 140 D C -0.753 175.570 176.300 0.038 0.000 1.119 140 D CA -0.085 53.940 54.000 0.041 0.000 0.886 140 D CB 1.789 42.615 40.800 0.042 0.000 1.195 140 D HN 0.156 nan 8.370 nan 0.000 0.437 141 V N 1.627 121.518 119.914 -0.038 0.000 2.709 141 V HA 0.270 4.386 4.120 -0.008 0.000 0.308 141 V C -0.530 175.470 176.094 -0.158 0.000 1.062 141 V CA -0.890 61.302 62.300 -0.180 0.000 0.901 141 V CB 2.419 34.091 31.823 -0.251 0.000 1.003 141 V HN 0.779 nan 8.190 nan 0.000 0.425 142 C N 7.069 126.258 119.300 -0.184 0.000 2.298 142 C HA 0.722 5.177 4.460 -0.008 0.000 0.323 142 C C -0.287 174.609 174.990 -0.157 0.000 1.284 142 C CA -0.445 58.512 59.018 -0.101 0.000 1.577 142 C CB -0.946 26.794 27.740 0.000 0.000 2.249 142 C HN 0.792 nan 8.230 nan 0.000 0.497 143 I N 5.381 125.879 120.570 -0.121 0.000 2.460 143 I HA 0.533 4.698 4.170 -0.008 0.000 0.298 143 I C 0.606 176.663 176.117 -0.100 0.000 0.989 143 I CA -0.266 60.958 61.300 -0.125 0.000 1.173 143 I CB 1.771 39.712 38.000 -0.099 0.000 1.338 143 I HN 0.819 nan 8.210 nan 0.000 0.456 144 A N 6.472 129.225 122.820 -0.112 0.000 2.290 144 A HA 0.728 5.044 4.320 -0.008 0.000 0.310 144 A C -0.433 177.013 177.584 -0.230 0.000 1.202 144 A CA -0.434 51.522 52.037 -0.135 0.000 0.837 144 A CB 0.854 19.790 19.000 -0.107 0.000 1.139 144 A HN 0.561 nan 8.150 nan 0.000 0.509 145 V N -0.207 119.515 119.914 -0.320 0.000 3.074 145 V HA 0.777 4.893 4.120 -0.008 0.000 0.314 145 V C -2.879 172.851 176.094 -0.608 0.000 1.117 145 V CA -2.830 59.094 62.300 -0.627 0.000 1.014 145 V CB 1.802 33.094 31.823 -0.885 0.000 1.057 145 V HN 0.697 nan 8.190 nan 0.000 0.438 146 P HA 0.215 nan 4.420 nan 0.000 0.265 146 P C -2.374 174.552 177.300 -0.623 0.000 1.193 146 P CA -1.114 61.493 63.100 -0.822 0.000 0.765 146 P CB 0.288 30.935 31.700 -1.755 0.000 0.823 147 P HA -0.148 nan 4.420 nan 0.000 0.218 147 P C 1.583 178.898 177.300 0.024 0.000 1.146 147 P CA 1.586 64.642 63.100 -0.073 0.000 0.813 147 P CB -0.523 31.185 31.700 0.013 0.000 0.778 148 W N -2.441 118.905 121.300 0.077 0.000 2.425 148 W HA -0.048 4.607 4.660 -0.008 0.000 0.277 148 W C 0.076 176.717 176.519 0.203 0.000 1.231 148 W CA -0.405 57.008 57.345 0.114 0.000 1.248 148 W CB -1.826 27.677 29.460 0.071 0.000 1.117 148 W HN -0.106 nan 8.180 nan 0.000 0.568 149 Y N 4.004 124.151 120.300 -0.254 0.000 3.059 149 Y HA -0.104 4.441 4.550 -0.008 0.000 0.343 149 Y C 1.722 177.660 175.900 0.062 0.000 1.273 149 Y CA 0.885 58.894 58.100 -0.152 0.000 1.572 149 Y CB 0.251 38.515 38.460 -0.327 0.000 1.228 149 Y HN -0.081 nan 8.280 nan 0.000 0.610 150 T N -0.249 114.356 114.554 0.085 0.000 2.847 150 T HA 0.169 4.515 4.350 -0.008 0.000 0.279 150 T C 1.157 175.892 174.700 0.058 0.000 0.984 150 T CA -0.349 61.803 62.100 0.087 0.000 0.988 150 T CB 1.082 69.964 68.868 0.023 0.000 1.040 150 T HN 0.747 nan 8.240 nan 0.000 0.528 151 E N -0.056 120.238 120.200 0.156 0.000 2.265 151 E HA -0.205 4.141 4.350 -0.008 0.000 0.196 151 E C 1.841 178.573 176.600 0.220 0.000 0.996 151 E CA 1.345 57.892 56.400 0.246 0.000 0.832 151 E CB -0.027 29.940 29.700 0.445 0.000 0.756 151 E HN 0.861 nan 8.360 nan 0.000 0.491 152 E N 0.468 120.548 120.200 -0.200 0.000 2.006 152 E HA -0.265 4.081 4.350 -0.008 0.000 0.192 152 E C 2.157 178.646 176.600 -0.186 0.000 0.993 152 E CA 1.752 57.794 56.400 -0.597 0.000 0.808 152 E CB -0.100 29.001 29.700 -0.999 0.000 0.764 152 E HN 0.419 nan 8.360 nan 0.000 0.449 153 Q N -0.066 119.573 119.800 -0.269 0.000 2.291 153 Q HA -0.168 4.167 4.340 -0.008 0.000 0.206 153 Q C 2.183 178.075 176.000 -0.180 0.000 0.976 153 Q CA 1.077 56.646 55.803 -0.390 0.000 0.875 153 Q CB -0.276 27.878 28.738 -0.972 0.000 0.927 153 Q HN 0.174 nan 8.270 nan 0.000 0.450 154 R N -0.108 120.379 120.500 -0.022 0.000 2.115 154 R HA -0.082 4.254 4.340 -0.008 0.000 0.230 154 R C 1.658 177.971 176.300 0.022 0.000 1.111 154 R CA 1.430 57.571 56.100 0.069 0.000 0.976 154 R CB -0.162 30.144 30.300 0.011 0.000 0.870 154 R HN 0.325 nan 8.270 nan 0.000 0.445 155 Y N 0.582 120.915 120.300 0.055 0.000 2.243 155 Y HA -0.111 4.435 4.550 -0.008 0.000 0.293 155 Y C 2.052 177.993 175.900 0.070 0.000 1.124 155 Y CA 0.989 59.143 58.100 0.090 0.000 1.159 155 Y CB 0.061 38.617 38.460 0.160 0.000 1.008 155 Y HN 0.080 nan 8.280 nan 0.000 0.527 156 N N 0.302 119.116 118.700 0.191 0.000 2.084 156 N HA -0.188 4.548 4.740 -0.008 0.000 0.190 156 N C 1.776 177.358 175.510 0.119 0.000 1.030 156 N CA 1.367 54.492 53.050 0.126 0.000 0.849 156 N CB -0.608 37.910 38.487 0.051 0.000 1.012 156 N HN 0.284 nan 8.380 nan 0.000 0.423 157 I N 1.030 121.673 120.570 0.121 0.000 2.614 157 I HA -0.084 4.082 4.170 -0.008 0.000 0.258 157 I C 1.888 178.064 176.117 0.098 0.000 1.189 157 I CA 0.400 61.782 61.300 0.136 0.000 1.462 157 I CB -0.283 37.846 38.000 0.216 0.000 1.092 157 I HN 0.085 nan 8.210 nan 0.000 0.442 158 A N -0.400 122.473 122.820 0.087 0.000 1.897 158 A HA -0.147 4.168 4.320 -0.008 0.000 0.215 158 A C 2.036 179.668 177.584 0.081 0.000 1.181 158 A CA 1.666 53.739 52.037 0.060 0.000 0.620 158 A CB -0.656 18.363 19.000 0.031 0.000 0.821 158 A HN 0.386 nan 8.150 nan 0.000 0.443 159 D N 0.286 120.755 120.400 0.115 0.000 2.178 159 D HA -0.042 4.594 4.640 -0.008 0.000 0.201 159 D C 2.198 178.555 176.300 0.094 0.000 0.980 159 D CA 1.236 55.303 54.000 0.111 0.000 0.842 159 D CB -0.312 40.566 40.800 0.130 0.000 0.948 159 D HN 0.409 nan 8.370 nan 0.000 0.472 160 A N 1.526 124.404 122.820 0.095 0.000 1.859 160 A HA -0.172 4.144 4.320 -0.008 0.000 0.217 160 A C 2.401 180.031 177.584 0.077 0.000 1.198 160 A CA 2.640 54.731 52.037 0.090 0.000 0.629 160 A CB -1.003 18.057 19.000 0.100 0.000 0.830 160 A HN 0.242 nan 8.150 nan 0.000 0.446 161 A N -0.599 122.261 122.820 0.067 0.000 1.997 161 A HA -0.240 4.076 4.320 -0.008 0.000 0.221 161 A C 2.243 179.859 177.584 0.053 0.000 1.172 161 A CA 1.837 53.905 52.037 0.052 0.000 0.645 161 A CB -0.505 18.510 19.000 0.026 0.000 0.813 161 A HN 0.608 nan 8.150 nan 0.000 0.454 162 R N -1.011 119.524 120.500 0.058 0.000 2.075 162 R HA 0.066 4.401 4.340 -0.008 0.000 0.226 162 R C 2.022 178.355 176.300 0.057 0.000 1.114 162 R CA 1.256 57.390 56.100 0.056 0.000 0.972 162 R CB -0.456 29.882 30.300 0.063 0.000 0.869 162 R HN 0.549 nan 8.270 nan 0.000 0.437 163 I N 1.110 121.717 120.570 0.062 0.000 2.151 163 I HA -0.286 3.880 4.170 -0.008 0.000 0.243 163 I C 2.024 178.171 176.117 0.050 0.000 1.080 163 I CA 1.569 62.905 61.300 0.060 0.000 1.339 163 I CB -0.245 37.795 38.000 0.067 0.000 1.039 163 I HN 0.164 nan 8.210 nan 0.000 0.409 164 A N 0.333 123.182 122.820 0.049 0.000 2.291 164 A HA 0.365 4.681 4.320 -0.008 0.000 0.220 164 A C 1.678 179.289 177.584 0.045 0.000 1.262 164 A CA 0.586 52.648 52.037 0.041 0.000 0.867 164 A CB -1.059 17.966 19.000 0.042 0.000 0.888 164 A HN 0.643 nan 8.150 nan 0.000 0.487 165 G N -1.146 107.682 108.800 0.046 0.000 2.153 165 G HA2 -0.237 3.719 3.960 -0.008 0.000 0.252 165 G HA3 -0.237 3.719 3.960 -0.008 0.000 0.252 165 G C -0.022 174.907 174.900 0.048 0.000 0.994 165 G CA 0.614 45.740 45.100 0.043 0.000 0.698 165 G HN 0.514 nan 8.290 nan 0.000 0.521 166 L N 0.037 121.293 121.223 0.055 0.000 2.331 166 L HA 0.522 4.858 4.340 -0.008 0.000 0.275 166 L C 0.356 177.248 176.870 0.037 0.000 1.022 166 L CA -1.202 53.672 54.840 0.057 0.000 0.812 166 L CB 1.635 43.740 42.059 0.077 0.000 1.257 166 L HN 0.234 nan 8.230 nan 0.000 0.435 167 N N 3.139 121.856 118.700 0.028 0.000 2.420 167 N HA 0.279 5.014 4.740 -0.008 0.000 0.249 167 N C -2.578 172.924 175.510 -0.014 0.000 1.033 167 N CA -1.798 51.259 53.050 0.012 0.000 0.944 167 N CB 1.160 39.654 38.487 0.013 0.000 1.113 167 N HN 0.167 nan 8.380 nan 0.000 0.502 168 P HA 0.013 nan 4.420 nan 0.000 0.256 168 P C 1.210 178.453 177.300 -0.095 0.000 1.688 168 P CA -0.448 62.620 63.100 -0.053 0.000 1.162 168 P CB 0.185 31.865 31.700 -0.034 0.000 1.870 169 V N 0.933 120.772 119.914 -0.124 0.000 2.568 169 V HA -0.113 4.003 4.120 -0.008 0.000 0.253 169 V C 0.962 176.854 176.094 -0.336 0.000 1.072 169 V CA 1.238 63.369 62.300 -0.283 0.000 1.084 169 V CB -1.146 30.507 31.823 -0.283 0.000 0.676 169 V HN 0.439 nan 8.190 nan 0.000 0.469 170 R N -0.735 119.686 120.500 -0.131 0.000 2.644 170 R HA 0.501 4.836 4.340 -0.008 0.000 0.257 170 R C -1.927 174.366 176.300 -0.011 0.000 1.082 170 R CA -0.817 55.257 56.100 -0.045 0.000 0.927 170 R CB 1.419 31.777 30.300 0.096 0.000 1.258 170 R HN 0.103 nan 8.270 nan 0.000 0.459 171 I N 4.204 124.769 120.570 -0.008 0.000 2.315 171 I HA 0.373 4.538 4.170 -0.008 0.000 0.291 171 I C -0.197 175.946 176.117 0.044 0.000 1.006 171 I CA -0.801 60.496 61.300 -0.005 0.000 1.265 171 I CB 1.194 39.181 38.000 -0.021 0.000 1.387 171 I HN 0.396 nan 8.210 nan 0.000 0.475 172 V N 7.427 127.358 119.914 0.028 0.000 2.628 172 V HA 0.423 4.538 4.120 -0.008 0.000 0.306 172 V C 0.110 176.206 176.094 0.002 0.000 1.045 172 V CA -0.876 61.464 62.300 0.068 0.000 0.905 172 V CB 2.189 34.052 31.823 0.068 0.000 0.997 172 V HN 0.664 nan 8.190 nan 0.000 0.436 173 N N 4.194 122.916 118.700 0.037 0.000 2.452 173 N HA 0.014 4.750 4.740 -0.008 0.000 0.266 173 N C 0.558 176.021 175.510 -0.078 0.000 1.209 173 N CA 0.168 53.198 53.050 -0.032 0.000 0.929 173 N CB 1.315 39.816 38.487 0.022 0.000 1.063 173 N HN 0.882 nan 8.380 nan 0.000 0.472 174 D N 2.846 123.172 120.400 -0.124 0.000 2.120 174 D HA -0.195 4.441 4.640 -0.008 0.000 0.191 174 D C 1.526 177.759 176.300 -0.112 0.000 0.994 174 D CA 1.487 55.417 54.000 -0.117 0.000 0.838 174 D CB -0.675 40.049 40.800 -0.126 0.000 0.976 174 D HN 0.252 nan 8.370 nan 0.000 0.447 175 V N 0.804 120.661 119.914 -0.095 0.000 2.546 175 V HA -0.250 3.865 4.120 -0.008 0.000 0.254 175 V C 2.635 178.598 176.094 -0.218 0.000 1.076 175 V CA 2.206 64.437 62.300 -0.115 0.000 1.087 175 V CB -1.245 30.554 31.823 -0.041 0.000 0.674 175 V HN 0.355 nan 8.190 nan 0.000 0.470 176 T N 0.373 114.823 114.554 -0.174 0.000 2.857 176 T HA -0.064 4.282 4.350 -0.008 0.000 0.266 176 T C 2.139 176.668 174.700 -0.286 0.000 1.048 176 T CA 1.384 63.355 62.100 -0.215 0.000 1.139 176 T CB -0.368 68.428 68.868 -0.119 0.000 0.874 176 T HN 0.603 nan 8.240 nan 0.000 0.455 177 A N 1.569 124.255 122.820 -0.224 0.000 1.940 177 A HA 0.068 4.383 4.320 -0.008 0.000 0.219 177 A C 2.614 180.064 177.584 -0.223 0.000 1.176 177 A CA 1.882 53.786 52.037 -0.221 0.000 0.631 177 A CB -1.034 17.889 19.000 -0.128 0.000 0.814 177 A HN 0.514 nan 8.150 nan 0.000 0.446 178 A N -0.555 122.131 122.820 -0.224 0.000 1.930 178 A HA 0.168 4.484 4.320 -0.008 0.000 0.217 178 A C 2.413 179.781 177.584 -0.361 0.000 1.175 178 A CA 1.797 53.698 52.037 -0.227 0.000 0.627 178 A CB -1.357 17.529 19.000 -0.191 0.000 0.815 178 A HN 0.728 nan 8.150 nan 0.000 0.443 179 G N -0.381 108.093 108.800 -0.543 0.000 2.446 179 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.217 179 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.217 179 G C 1.522 176.385 174.900 -0.061 0.000 1.168 179 G CA 1.316 46.187 45.100 -0.382 0.000 0.771 179 G HN 0.314 nan 8.290 nan 0.000 0.551 180 V N 0.741 120.482 119.914 -0.288 0.000 2.343 180 V HA -0.189 3.926 4.120 -0.008 0.000 0.247 180 V C 3.087 178.834 176.094 -0.579 0.000 1.051 180 V CA 2.121 64.117 62.300 -0.507 0.000 1.036 180 V CB -0.533 30.877 31.823 -0.687 0.000 0.654 180 V HN 0.379 nan 8.190 nan 0.000 0.451 181 S N -1.245 114.253 115.700 -0.338 0.000 2.377 181 S HA -0.313 4.153 4.470 -0.008 0.000 0.224 181 S C 1.826 176.345 174.600 -0.136 0.000 1.042 181 S CA 2.459 60.550 58.200 -0.182 0.000 1.086 181 S CB -0.517 62.699 63.200 0.027 0.000 0.995 181 S HN 0.672 nan 8.310 nan 0.000 0.428 182 Y N 1.816 122.031 120.300 -0.142 0.000 2.040 182 Y HA -0.229 4.316 4.550 -0.008 0.000 0.275 182 Y C 2.487 178.229 175.900 -0.265 0.000 1.171 182 Y CA 1.830 59.855 58.100 -0.126 0.000 1.123 182 Y CB -1.077 37.364 38.460 -0.032 0.000 0.963 182 Y HN 0.286 nan 8.280 nan 0.000 0.493 183 G N 0.424 109.212 108.800 -0.020 0.000 2.440 183 G HA2 -0.288 3.668 3.960 -0.008 0.000 0.218 183 G HA3 -0.288 3.668 3.960 -0.008 0.000 0.218 183 G C 1.626 176.290 174.900 -0.394 0.000 1.154 183 G CA 1.372 46.487 45.100 0.024 0.000 0.767 183 G HN 0.691 nan 8.290 nan 0.000 0.552 184 I N -3.550 116.466 120.570 -0.924 0.000 3.059 184 I HA 0.243 4.408 4.170 -0.008 0.000 0.270 184 I C 2.119 177.725 176.117 -0.851 0.000 1.238 184 I CA 0.602 61.272 61.300 -1.051 0.000 1.478 184 I CB -0.208 36.840 38.000 -1.588 0.000 1.097 184 I HN 0.122 nan 8.210 nan 0.000 0.455 185 F N 1.744 121.479 119.950 -0.357 0.000 2.289 185 F HA 0.234 4.756 4.527 -0.008 0.000 0.280 185 F C 1.220 176.844 175.800 -0.294 0.000 1.045 185 F CA -0.418 57.413 58.000 -0.282 0.000 1.236 185 F CB -0.340 38.507 39.000 -0.256 0.000 1.116 185 F HN -0.267 nan 8.300 nan 0.000 0.550 186 K N 1.648 121.897 120.400 -0.253 0.000 2.600 186 K HA -0.070 4.246 4.320 -0.008 0.000 0.280 186 K C 0.867 177.343 176.600 -0.207 0.000 0.971 186 K CA 1.005 57.081 56.287 -0.352 0.000 1.053 186 K CB -0.049 32.019 32.500 -0.721 0.000 0.856 186 K HN 0.369 nan 8.250 nan 0.000 0.495 187 T N -2.708 111.753 114.554 -0.154 0.000 2.969 187 T HA -0.014 4.332 4.350 -0.008 0.000 0.250 187 T C 0.190 174.858 174.700 -0.054 0.000 1.021 187 T CA -0.076 61.974 62.100 -0.083 0.000 1.003 187 T CB 0.138 68.967 68.868 -0.064 0.000 1.040 187 T HN 0.580 nan 8.240 nan 0.000 0.492 188 D N 1.838 122.203 120.400 -0.058 0.000 2.607 188 D HA 0.333 4.968 4.640 -0.008 0.000 0.318 188 D C -0.091 176.210 176.300 0.002 0.000 1.212 188 D CA -0.613 53.376 54.000 -0.019 0.000 0.861 188 D CB -0.352 40.443 40.800 -0.009 0.000 1.064 188 D HN 0.304 nan 8.370 nan 0.000 0.500 189 L N 0.076 121.307 121.223 0.013 0.000 2.476 189 L HA 0.305 4.640 4.340 -0.008 0.000 0.264 189 L C -1.770 175.149 176.870 0.081 0.000 1.224 189 L CA -1.600 53.281 54.840 0.069 0.000 0.821 189 L CB -0.030 42.093 42.059 0.107 0.000 1.101 189 L HN 0.001 nan 8.230 nan 0.000 0.488 190 P HA 0.028 nan 4.420 nan 0.000 0.270 190 P C -0.800 176.544 177.300 0.073 0.000 1.223 190 P CA -0.237 62.916 63.100 0.087 0.000 0.785 190 P CB 0.390 32.150 31.700 0.101 0.000 0.923 191 E N 0.463 120.695 120.200 0.054 0.000 2.374 191 E HA 0.087 4.433 4.350 -0.008 0.000 0.260 191 E C 1.812 178.436 176.600 0.040 0.000 1.101 191 E CA -0.001 56.424 56.400 0.042 0.000 0.907 191 E CB 0.296 30.015 29.700 0.032 0.000 1.014 191 E HN 0.562 nan 8.360 nan 0.000 0.427 192 G N 1.907 110.725 108.800 0.030 0.000 2.503 192 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.221 192 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.221 192 G C 0.949 175.859 174.900 0.018 0.000 1.131 192 G CA 0.835 45.947 45.100 0.020 0.000 0.756 192 G HN 0.395 nan 8.290 nan 0.000 0.572 193 E N 0.392 120.603 120.200 0.019 0.000 2.502 193 E HA 0.208 4.553 4.350 -0.008 0.000 0.194 193 E C 0.920 177.532 176.600 0.021 0.000 1.062 193 E CA 0.104 56.514 56.400 0.016 0.000 0.867 193 E CB 0.271 29.979 29.700 0.014 0.000 0.888 193 E HN 0.584 nan 8.360 nan 0.000 0.510 194 E N 0.651 120.868 120.200 0.028 0.000 2.254 194 E HA 0.247 4.593 4.350 -0.008 0.000 0.261 194 E C -0.350 176.273 176.600 0.038 0.000 1.051 194 E CA -1.056 55.364 56.400 0.033 0.000 0.902 194 E CB 0.748 30.472 29.700 0.040 0.000 1.168 194 E HN -0.089 nan 8.360 nan 0.000 0.423 195 K N 1.030 121.454 120.400 0.040 0.000 2.326 195 K HA 0.222 4.538 4.320 -0.008 0.000 0.275 195 K C -2.477 174.162 176.600 0.065 0.000 1.018 195 K CA -1.273 55.040 56.287 0.044 0.000 0.962 195 K CB 0.028 32.550 32.500 0.036 0.000 0.953 195 K HN 0.061 nan 8.250 nan 0.000 0.475 196 P HA 0.131 nan 4.420 nan 0.000 0.278 196 P C -1.063 176.322 177.300 0.141 0.000 1.266 196 P CA -0.653 62.512 63.100 0.109 0.000 0.807 196 P CB 0.829 32.580 31.700 0.085 0.000 1.094 197 R N 1.435 122.069 120.500 0.224 0.000 2.254 197 R HA 0.324 4.660 4.340 -0.008 0.000 0.318 197 R C -0.388 176.087 176.300 0.292 0.000 1.031 197 R CA -0.651 55.606 56.100 0.261 0.000 0.905 197 R CB 0.119 30.624 30.300 0.343 0.000 1.050 197 R HN 0.326 nan 8.270 nan 0.000 0.456 198 I N 6.150 126.832 120.570 0.187 0.000 2.301 198 I HA 0.170 4.335 4.170 -0.008 0.000 0.292 198 I C -0.203 176.009 176.117 0.158 0.000 1.046 198 I CA -0.565 60.830 61.300 0.158 0.000 1.282 198 I CB 1.066 39.115 38.000 0.082 0.000 1.409 198 I HN 0.309 nan 8.210 nan 0.000 0.484 199 V N 6.134 126.179 119.914 0.219 0.000 2.384 199 V HA 0.654 4.769 4.120 -0.008 0.000 0.287 199 V C 0.521 176.570 176.094 -0.076 0.000 1.020 199 V CA -0.844 61.461 62.300 0.008 0.000 0.850 199 V CB 1.560 33.285 31.823 -0.162 0.000 0.987 199 V HN 0.823 nan 8.190 nan 0.000 0.436 200 A N 5.198 127.881 122.820 -0.228 0.000 2.309 200 A HA 0.834 5.150 4.320 -0.008 0.000 0.298 200 A C -0.901 176.450 177.584 -0.390 0.000 1.165 200 A CA -0.173 51.766 52.037 -0.162 0.000 0.821 200 A CB 0.203 19.090 19.000 -0.189 0.000 1.102 200 A HN 0.650 nan 8.150 nan 0.000 0.500 201 F N 1.654 121.573 119.950 -0.052 0.000 2.482 201 F HA 0.511 5.034 4.527 -0.007 0.000 0.331 201 F C -0.030 175.777 175.800 0.012 0.000 1.115 201 F CA -0.563 57.408 58.000 -0.048 0.000 0.955 201 F CB 2.371 41.356 39.000 -0.025 0.000 1.136 201 F HN 0.250 nan 8.300 nan 0.000 0.452 202 V N 2.693 122.698 119.914 0.152 0.000 2.407 202 V HA 0.281 4.396 4.120 -0.008 0.000 0.291 202 V C -1.069 175.137 176.094 0.187 0.000 1.018 202 V CA -0.612 61.809 62.300 0.203 0.000 0.842 202 V CB 1.616 33.547 31.823 0.181 0.000 0.996 202 V HN 0.633 nan 8.190 nan 0.000 0.426 203 D N 5.483 126.017 120.400 0.222 0.000 2.462 203 D HA 0.389 5.024 4.640 -0.008 0.000 0.249 203 D C -0.675 175.754 176.300 0.215 0.000 1.117 203 D CA -0.349 53.754 54.000 0.173 0.000 0.900 203 D CB 1.010 41.888 40.800 0.131 0.000 1.039 203 D HN 0.324 nan 8.370 nan 0.000 0.516 204 I N 3.141 123.801 120.570 0.151 0.000 2.301 204 I HA 0.446 4.612 4.170 -0.008 0.000 0.292 204 I C 1.316 177.500 176.117 0.113 0.000 1.046 204 I CA -0.206 61.184 61.300 0.150 0.000 1.282 204 I CB 1.611 39.640 38.000 0.049 0.000 1.409 204 I HN 0.329 nan 8.210 nan 0.000 0.484 205 G N 3.493 112.381 108.800 0.147 0.000 3.075 205 G HA2 0.057 4.013 3.960 -0.008 0.000 0.156 205 G HA3 0.057 4.013 3.960 -0.008 0.000 0.156 205 G C 0.911 175.888 174.900 0.129 0.000 1.403 205 G CA 0.032 45.203 45.100 0.117 0.000 1.033 205 G HN 0.663 nan 8.290 nan 0.000 0.589 206 H N -0.475 118.617 119.070 0.037 0.000 2.436 206 H HA -0.016 4.535 4.556 -0.007 0.000 0.294 206 H C 1.946 177.296 175.328 0.037 0.000 1.048 206 H CA 2.103 58.161 56.048 0.016 0.000 1.353 206 H CB 0.393 30.149 29.762 -0.009 0.000 1.414 206 H HN 0.409 nan 8.280 nan 0.000 0.536 207 S N -0.970 114.756 115.700 0.044 0.000 2.648 207 S HA 0.219 4.685 4.470 -0.008 0.000 0.270 207 S C 0.015 174.687 174.600 0.121 0.000 1.080 207 S CA -0.436 57.755 58.200 -0.015 0.000 1.159 207 S CB 0.660 63.853 63.200 -0.013 0.000 1.091 207 S HN 0.115 nan 8.310 nan 0.000 0.605 208 S N 0.984 116.815 115.700 0.219 0.000 2.521 208 S HA 0.567 5.033 4.470 -0.008 0.000 0.295 208 S C -1.562 173.240 174.600 0.337 0.000 1.098 208 S CA -0.668 57.704 58.200 0.287 0.000 0.999 208 S CB 1.420 64.886 63.200 0.443 0.000 1.034 208 S HN 0.501 nan 8.310 nan 0.000 0.483 209 Y N 1.975 122.366 120.300 0.152 0.000 2.360 209 Y HA 0.633 5.178 4.550 -0.008 0.000 0.337 209 Y C -0.614 175.318 175.900 0.053 0.000 1.039 209 Y CA -0.324 57.798 58.100 0.036 0.000 1.109 209 Y CB 1.082 39.401 38.460 -0.235 0.000 1.201 209 Y HN 0.580 nan 8.280 nan 0.000 0.458 210 T N 5.271 119.857 114.554 0.054 0.000 2.956 210 T HA 0.304 4.650 4.350 -0.008 0.000 0.312 210 T C -1.916 172.753 174.700 -0.052 0.000 1.151 210 T CA -0.614 61.429 62.100 -0.095 0.000 1.024 210 T CB 1.172 70.073 68.868 0.054 0.000 1.140 210 T HN 0.748 nan 8.240 nan 0.000 0.473 211 C N 3.827 123.067 119.300 -0.100 0.000 2.442 211 C HA 0.844 5.300 4.460 -0.008 0.000 0.335 211 C C -0.347 174.693 174.990 0.083 0.000 1.134 211 C CA -0.343 58.714 59.018 0.065 0.000 1.344 211 C CB -0.789 26.992 27.740 0.069 0.000 1.956 211 C HN 1.016 nan 8.230 nan 0.000 0.438 212 S N 6.008 121.792 115.700 0.140 0.000 2.536 212 S HA 0.829 5.295 4.470 -0.008 0.000 0.287 212 S C -1.039 173.672 174.600 0.185 0.000 1.101 212 S CA -0.628 57.646 58.200 0.122 0.000 0.950 212 S CB 1.252 64.492 63.200 0.067 0.000 1.056 212 S HN 0.737 nan 8.310 nan 0.000 0.481 213 I N 2.699 123.355 120.570 0.143 0.000 2.378 213 I HA 0.460 4.625 4.170 -0.008 0.000 0.291 213 I C -0.321 175.851 176.117 0.091 0.000 0.992 213 I CA -0.600 60.792 61.300 0.152 0.000 1.154 213 I CB 1.657 39.739 38.000 0.136 0.000 1.315 213 I HN 0.562 nan 8.210 nan 0.000 0.448 214 M N 4.944 124.606 119.600 0.102 0.000 2.644 214 M HA 0.717 5.192 4.480 -0.008 0.000 0.304 214 M C -0.620 175.601 176.300 -0.132 0.000 1.215 214 M CA -0.651 54.593 55.300 -0.094 0.000 0.871 214 M CB 2.375 34.799 32.600 -0.293 0.000 1.740 214 M HN 0.577 nan 8.290 nan 0.000 0.464 215 A N 1.804 124.490 122.820 -0.224 0.000 2.271 215 A HA 0.843 5.159 4.320 -0.008 0.000 0.317 215 A C -1.466 175.992 177.584 -0.209 0.000 1.245 215 A CA -0.390 51.584 52.037 -0.104 0.000 0.857 215 A CB 0.172 19.152 19.000 -0.033 0.000 1.175 215 A HN 0.669 nan 8.150 nan 0.000 0.512 216 F N 1.371 121.395 119.950 0.123 0.000 2.492 216 F HA 0.683 5.206 4.527 -0.008 0.000 0.327 216 F C 0.528 176.395 175.800 0.112 0.000 1.079 216 F CA -0.143 57.947 58.000 0.151 0.000 0.967 216 F CB 2.442 41.600 39.000 0.263 0.000 1.169 216 F HN 0.515 nan 8.300 nan 0.000 0.472 217 K N 0.742 121.313 120.400 0.286 0.000 2.556 217 K HA 0.298 4.613 4.320 -0.008 0.000 0.274 217 K C -1.333 175.370 176.600 0.172 0.000 0.966 217 K CA -1.310 55.085 56.287 0.180 0.000 0.865 217 K CB 2.183 34.737 32.500 0.090 0.000 1.444 217 K HN 0.413 nan 8.250 nan 0.000 0.433 218 K N 0.798 121.275 120.400 0.127 0.000 2.441 218 K HA -0.087 4.229 4.320 -0.008 0.000 0.273 218 K C 0.743 177.403 176.600 0.101 0.000 1.090 218 K CA 1.523 57.880 56.287 0.116 0.000 1.158 218 K CB -0.277 32.268 32.500 0.073 0.000 0.847 218 K HN 0.886 nan 8.250 nan 0.000 0.483 219 G N 2.258 111.164 108.800 0.177 0.000 2.143 219 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.249 219 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.249 219 G C -0.157 174.511 174.900 -0.387 0.000 0.981 219 G CA 0.294 45.442 45.100 0.080 0.000 0.665 219 G HN 0.594 nan 8.290 nan 0.000 0.528 220 Q N -0.773 118.779 119.800 -0.412 0.000 2.313 220 Q HA 0.565 4.900 4.340 -0.008 0.000 0.260 220 Q C -1.227 174.613 176.000 -0.267 0.000 0.972 220 Q CA -1.037 54.488 55.803 -0.464 0.000 0.886 220 Q CB 1.568 30.194 28.738 -0.187 0.000 1.373 220 Q HN 0.933 nan 8.270 nan 0.000 0.416 221 L N 0.976 121.989 121.223 -0.350 0.000 2.401 221 L HA 0.775 5.110 4.340 -0.008 0.000 0.266 221 L C -1.696 175.038 176.870 -0.227 0.000 0.991 221 L CA -0.492 54.170 54.840 -0.297 0.000 0.818 221 L CB 2.058 43.908 42.059 -0.348 0.000 1.321 221 L HN 0.514 nan 8.230 nan 0.000 0.413 222 K N 2.422 122.677 120.400 -0.243 0.000 2.426 222 K HA 0.706 5.022 4.320 -0.008 0.000 0.254 222 K C -1.538 174.964 176.600 -0.163 0.000 0.936 222 K CA -0.771 55.419 56.287 -0.161 0.000 0.801 222 K CB 2.090 34.520 32.500 -0.117 0.000 1.139 222 K HN 0.672 nan 8.250 nan 0.000 0.424 223 V N 6.622 126.462 119.914 -0.124 0.000 2.455 223 V HA 0.103 4.219 4.120 -0.008 0.000 0.273 223 V C 1.161 177.228 176.094 -0.045 0.000 1.045 223 V CA -0.151 62.094 62.300 -0.091 0.000 0.976 223 V CB 1.000 32.779 31.823 -0.074 0.000 0.993 223 V HN 0.859 nan 8.190 nan 0.000 0.475 224 L N 3.763 124.971 121.223 -0.025 0.000 2.202 224 L HA 0.440 4.775 4.340 -0.008 0.000 0.205 224 L C 1.104 177.986 176.870 0.019 0.000 1.083 224 L CA 1.021 55.862 54.840 0.000 0.000 0.790 224 L CB 0.159 42.223 42.059 0.008 0.000 0.942 224 L HN 0.818 nan 8.230 nan 0.000 0.452 225 G N -1.316 107.500 108.800 0.027 0.000 2.752 225 G HA2 0.504 4.460 3.960 -0.008 0.000 0.298 225 G HA3 0.504 4.460 3.960 -0.008 0.000 0.298 225 G C -1.328 173.593 174.900 0.036 0.000 1.434 225 G CA -0.274 44.844 45.100 0.031 0.000 1.004 225 G HN -0.258 nan 8.290 nan 0.000 0.560 226 T N 0.123 114.691 114.554 0.025 0.000 2.886 226 T HA 0.831 5.176 4.350 -0.008 0.000 0.292 226 T C -0.423 174.280 174.700 0.005 0.000 1.012 226 T CA -0.039 62.074 62.100 0.022 0.000 0.982 226 T CB 1.808 70.692 68.868 0.026 0.000 1.018 226 T HN 1.600 nan 8.240 nan 0.000 0.451 227 A N 1.709 124.517 122.820 -0.019 0.000 2.465 227 A HA 0.700 5.015 4.320 -0.008 0.000 0.292 227 A C -0.640 176.868 177.584 -0.127 0.000 1.041 227 A CA -0.787 51.219 52.037 -0.052 0.000 0.718 227 A CB 0.576 19.537 19.000 -0.065 0.000 1.266 227 A HN 1.002 nan 8.150 nan 0.000 0.403 228 C N 0.744 119.990 119.300 -0.089 0.000 2.614 228 C HA 0.850 5.306 4.460 -0.008 0.000 0.320 228 C C -0.454 174.444 174.990 -0.153 0.000 1.200 228 C CA -0.689 58.261 59.018 -0.114 0.000 1.700 228 C CB 1.782 29.600 27.740 0.130 0.000 2.275 228 C HN 0.845 nan 8.230 nan 0.000 0.492 229 D N 1.081 121.371 120.400 -0.184 0.000 2.438 229 D HA 0.184 4.819 4.640 -0.008 0.000 0.257 229 D C 0.686 176.957 176.300 -0.048 0.000 1.148 229 D CA -0.288 53.681 54.000 -0.052 0.000 0.902 229 D CB 0.699 41.546 40.800 0.078 0.000 1.062 229 D HN 0.786 nan 8.370 nan 0.000 0.518 230 K N 1.630 121.839 120.400 -0.319 0.000 2.589 230 K HA -0.022 4.293 4.320 -0.008 0.000 0.192 230 K C -0.129 176.055 176.600 -0.693 0.000 1.029 230 K CA 0.641 56.538 56.287 -0.650 0.000 1.031 230 K CB 0.083 31.616 32.500 -1.612 0.000 0.821 230 K HN 0.234 nan 8.250 nan 0.000 0.502 231 H N 0.351 119.406 119.070 -0.025 0.000 2.386 231 H HA 0.254 4.805 4.556 -0.008 0.000 0.232 231 H C -1.793 173.639 175.328 0.173 0.000 1.416 231 H CA -0.613 55.450 56.048 0.026 0.000 1.285 231 H CB -0.260 29.497 29.762 -0.008 0.000 1.625 231 H HN 0.253 nan 8.280 nan 0.000 0.521 232 F N 0.557 120.571 119.950 0.105 0.000 3.306 232 F HA 0.464 4.987 4.527 -0.008 0.000 0.370 232 F C -0.995 174.906 175.800 0.168 0.000 1.251 232 F CA -0.381 57.716 58.000 0.162 0.000 1.276 232 F CB 0.797 39.937 39.000 0.233 0.000 1.682 232 F HN 0.365 nan 8.300 nan 0.000 0.697 233 G N 1.903 110.877 108.800 0.290 0.000 2.606 233 G HA2 0.402 4.357 3.960 -0.008 0.000 0.300 233 G HA3 0.402 4.357 3.960 -0.008 0.000 0.300 233 G C 0.560 175.517 174.900 0.095 0.000 1.360 233 G CA -0.129 45.113 45.100 0.237 0.000 0.783 233 G HN 0.905 nan 8.290 nan 0.000 0.484 234 G N 0.152 108.924 108.800 -0.047 0.000 2.547 234 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.221 234 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.221 234 G C 1.748 176.621 174.900 -0.044 0.000 1.140 234 G CA 1.758 46.788 45.100 -0.117 0.000 0.760 234 G HN 0.925 nan 8.290 nan 0.000 0.583 235 R N 0.039 120.375 120.500 -0.275 0.000 2.152 235 R HA -0.024 4.311 4.340 -0.008 0.000 0.232 235 R C 1.497 177.802 176.300 0.009 0.000 1.117 235 R CA 1.695 57.658 56.100 -0.229 0.000 0.981 235 R CB -0.411 29.556 30.300 -0.555 0.000 0.870 235 R HN 0.169 nan 8.270 nan 0.000 0.451 236 D N 0.298 120.714 120.400 0.028 0.000 2.234 236 D HA -0.058 4.578 4.640 -0.008 0.000 0.205 236 D C 1.548 177.808 176.300 -0.067 0.000 0.962 236 D CA 0.891 54.888 54.000 -0.006 0.000 0.855 236 D CB -0.128 40.595 40.800 -0.128 0.000 0.951 236 D HN 0.219 nan 8.370 nan 0.000 0.500 237 F N 1.552 121.395 119.950 -0.179 0.000 2.206 237 F HA -0.059 4.463 4.527 -0.008 0.000 0.298 237 F C 2.120 177.847 175.800 -0.122 0.000 1.090 237 F CA 0.628 58.532 58.000 -0.161 0.000 1.323 237 F CB -0.405 38.507 39.000 -0.146 0.000 1.028 237 F HN -0.165 nan 8.300 nan 0.000 0.492 238 D N 0.408 120.879 120.400 0.119 0.000 2.123 238 D HA -0.156 4.479 4.640 -0.008 0.000 0.196 238 D C 2.519 178.820 176.300 0.002 0.000 0.992 238 D CA 1.156 55.188 54.000 0.053 0.000 0.833 238 D CB -0.574 40.271 40.800 0.074 0.000 0.954 238 D HN 0.213 nan 8.370 nan 0.000 0.455 239 L N 0.747 121.978 121.223 0.014 0.000 1.994 239 L HA -0.173 4.163 4.340 -0.008 0.000 0.208 239 L C 2.637 179.464 176.870 -0.073 0.000 1.071 239 L CA 1.164 55.999 54.840 -0.009 0.000 0.745 239 L CB -0.623 41.447 42.059 0.018 0.000 0.892 239 L HN -0.018 nan 8.230 nan 0.000 0.431 240 A N 0.548 123.302 122.820 -0.111 0.000 1.909 240 A HA -0.293 4.023 4.320 -0.008 0.000 0.221 240 A C 2.159 179.630 177.584 -0.188 0.000 1.223 240 A CA 2.403 54.340 52.037 -0.166 0.000 0.658 240 A CB -0.933 17.919 19.000 -0.245 0.000 0.831 240 A HN 0.409 nan 8.150 nan 0.000 0.462 241 I N -1.351 119.085 120.570 -0.223 0.000 2.162 241 I HA -0.195 3.971 4.170 -0.008 0.000 0.238 241 I C 2.620 178.520 176.117 -0.360 0.000 1.076 241 I CA 1.707 62.783 61.300 -0.373 0.000 1.353 241 I CB -0.925 36.849 38.000 -0.375 0.000 1.063 241 I HN 0.265 nan 8.210 nan 0.000 0.408 242 T N 0.486 114.908 114.554 -0.220 0.000 2.714 242 T HA -0.236 4.109 4.350 -0.008 0.000 0.268 242 T C 1.784 176.390 174.700 -0.158 0.000 1.036 242 T CA 1.581 63.577 62.100 -0.175 0.000 1.148 242 T CB -0.283 68.451 68.868 -0.223 0.000 0.856 242 T HN 0.302 nan 8.240 nan 0.000 0.462 243 E N 0.082 120.212 120.200 -0.117 0.000 2.106 243 E HA -0.098 4.247 4.350 -0.008 0.000 0.192 243 E C 1.932 178.467 176.600 -0.108 0.000 0.984 243 E CA 1.143 57.504 56.400 -0.065 0.000 0.806 243 E CB -0.480 29.195 29.700 -0.041 0.000 0.750 243 E HN 0.751 nan 8.360 nan 0.000 0.458 244 H N -0.342 118.555 119.070 -0.288 0.000 2.319 244 H HA -0.138 4.413 4.556 -0.008 0.000 0.299 244 H C 1.759 176.886 175.328 -0.335 0.000 1.092 244 H CA 1.818 57.665 56.048 -0.335 0.000 1.302 244 H CB -0.124 29.352 29.762 -0.477 0.000 1.373 244 H HN 0.017 nan 8.280 nan 0.000 0.497 245 F N 0.666 120.454 119.950 -0.269 0.000 2.186 245 F HA 0.022 4.545 4.527 -0.008 0.000 0.299 245 F C 2.785 177.994 175.800 -0.984 0.000 1.090 245 F CA 0.897 58.458 58.000 -0.730 0.000 1.307 245 F CB -1.274 37.309 39.000 -0.695 0.000 1.019 245 F HN 0.383 nan 8.300 nan 0.000 0.489 246 A N -0.049 122.587 122.820 -0.306 0.000 1.948 246 A HA -0.217 4.099 4.320 -0.008 0.000 0.220 246 A C 2.064 179.569 177.584 -0.133 0.000 1.177 246 A CA 2.136 54.083 52.037 -0.150 0.000 0.636 246 A CB -0.801 18.209 19.000 0.016 0.000 0.815 246 A HN 0.264 nan 8.150 nan 0.000 0.449 247 D N -0.445 119.848 120.400 -0.178 0.000 2.084 247 D HA -0.112 4.523 4.640 -0.008 0.000 0.196 247 D C 1.992 178.225 176.300 -0.111 0.000 0.985 247 D CA 1.328 55.248 54.000 -0.133 0.000 0.826 247 D CB -0.431 40.264 40.800 -0.176 0.000 0.978 247 D HN 0.603 nan 8.370 nan 0.000 0.456 248 E N -0.206 119.870 120.200 -0.205 0.000 2.070 248 E HA -0.174 4.171 4.350 -0.008 0.000 0.197 248 E C 1.699 178.449 176.600 0.249 0.000 1.004 248 E CA 0.827 57.206 56.400 -0.034 0.000 0.805 248 E CB -0.183 29.485 29.700 -0.054 0.000 0.744 248 E HN 0.296 nan 8.360 nan 0.000 0.451 249 F N 0.752 120.772 119.950 0.116 0.000 2.802 249 F HA 0.073 4.595 4.527 -0.008 0.000 0.300 249 F C 1.969 177.842 175.800 0.123 0.000 1.168 249 F CA 0.329 58.394 58.000 0.108 0.000 1.433 249 F CB -0.463 38.509 39.000 -0.047 0.000 1.115 249 F HN -0.086 nan 8.300 nan 0.000 0.582 250 K N -0.294 120.241 120.400 0.226 0.000 2.242 250 K HA -0.009 4.307 4.320 -0.008 0.000 0.200 250 K C 1.510 178.195 176.600 0.142 0.000 1.050 250 K CA 0.947 57.323 56.287 0.149 0.000 0.981 250 K CB 0.216 32.763 32.500 0.079 0.000 0.795 250 K HN 0.140 nan 8.250 nan 0.000 0.477 251 T N 1.453 116.097 114.554 0.149 0.000 3.311 251 T HA -0.072 4.273 4.350 -0.008 0.000 0.202 251 T C 1.054 175.840 174.700 0.143 0.000 0.880 251 T CA 0.839 63.008 62.100 0.117 0.000 2.029 251 T CB -0.222 68.695 68.868 0.081 0.000 1.693 251 T HN 0.257 nan 8.240 nan 0.000 0.438 252 K N 0.600 121.098 120.400 0.164 0.000 2.720 252 K HA -0.035 4.280 4.320 -0.008 0.000 0.206 252 K C 0.158 176.739 176.600 -0.032 0.000 1.000 252 K CA 1.187 57.516 56.287 0.069 0.000 1.067 252 K CB -0.322 32.212 32.500 0.056 0.000 0.861 252 K HN 0.543 nan 8.250 nan 0.000 0.492 253 Y N -0.718 119.637 120.300 0.092 0.000 2.463 253 Y HA 0.109 4.655 4.550 -0.007 0.000 0.288 253 Y C -0.418 175.519 175.900 0.061 0.000 1.041 253 Y CA -0.733 57.404 58.100 0.062 0.000 1.054 253 Y CB 0.718 39.214 38.460 0.060 0.000 1.380 253 Y HN 0.043 nan 8.280 nan 0.000 0.581 254 K N 2.475 123.012 120.400 0.228 0.000 3.777 254 K HA -0.156 4.159 4.320 -0.008 0.000 0.276 254 K C -1.025 175.667 176.600 0.153 0.000 0.877 254 K CA 0.672 57.054 56.287 0.159 0.000 0.724 254 K CB -1.581 30.978 32.500 0.099 0.000 1.589 254 K HN 0.448 nan 8.250 nan 0.000 0.444 255 I N -1.030 119.649 120.570 0.182 0.000 2.465 255 I HA 0.425 4.590 4.170 -0.008 0.000 0.291 255 I C -0.330 175.879 176.117 0.153 0.000 1.014 255 I CA -0.764 60.620 61.300 0.140 0.000 1.093 255 I CB 1.901 39.969 38.000 0.114 0.000 1.267 255 I HN 0.045 nan 8.210 nan 0.000 0.431 256 D N 5.854 126.326 120.400 0.120 0.000 2.453 256 D HA 0.295 4.930 4.640 -0.008 0.000 0.223 256 D C 1.732 178.114 176.300 0.138 0.000 1.183 256 D CA -0.361 53.709 54.000 0.117 0.000 0.933 256 D CB 0.462 41.311 40.800 0.081 0.000 1.038 256 D HN 0.609 nan 8.370 nan 0.000 0.513 257 I N 0.636 121.320 120.570 0.189 0.000 2.423 257 I HA -0.212 3.953 4.170 -0.008 0.000 0.254 257 I C 1.053 177.329 176.117 0.265 0.000 1.151 257 I CA 0.844 62.283 61.300 0.232 0.000 1.421 257 I CB -0.226 37.945 38.000 0.285 0.000 1.079 257 I HN 0.132 nan 8.210 nan 0.000 0.431 258 R N 1.896 122.530 120.500 0.222 0.000 2.845 258 R HA 0.060 4.395 4.340 -0.008 0.000 0.220 258 R C 0.392 176.704 176.300 0.021 0.000 1.528 258 R CA 0.222 56.370 56.100 0.081 0.000 1.374 258 R CB -0.425 29.898 30.300 0.038 0.000 1.104 258 R HN 0.606 nan 8.270 nan 0.000 0.510 259 E N -0.127 120.111 120.200 0.064 0.000 2.571 259 E HA 0.093 4.439 4.350 -0.008 0.000 0.222 259 E C -0.346 176.284 176.600 0.049 0.000 0.904 259 E CA -0.024 56.402 56.400 0.043 0.000 1.157 259 E CB 0.557 30.290 29.700 0.054 0.000 1.158 259 E HN 0.097 nan 8.360 nan 0.000 0.540 260 N N 1.383 120.130 118.700 0.078 0.000 2.352 260 N HA 0.180 4.915 4.740 -0.008 0.000 0.291 260 N C -2.020 173.556 175.510 0.111 0.000 1.040 260 N CA -1.861 51.241 53.050 0.086 0.000 0.864 260 N CB 2.516 41.059 38.487 0.094 0.000 1.440 260 N HN -0.274 nan 8.380 nan 0.000 0.483 261 P HA -0.196 nan 4.420 nan 0.000 0.211 261 P C 0.849 178.232 177.300 0.139 0.000 1.179 261 P CA 1.886 65.050 63.100 0.108 0.000 0.910 261 P CB 0.324 32.075 31.700 0.086 0.000 0.785 262 K N 0.126 120.591 120.400 0.108 0.000 2.160 262 K HA -0.106 4.209 4.320 -0.008 0.000 0.206 262 K C 2.189 178.853 176.600 0.106 0.000 1.047 262 K CA 1.745 58.091 56.287 0.098 0.000 0.930 262 K CB -1.015 31.529 32.500 0.074 0.000 0.720 262 K HN 0.034 nan 8.250 nan 0.000 0.450 263 A N 1.235 124.129 122.820 0.123 0.000 1.835 263 A HA -0.103 4.213 4.320 -0.008 0.000 0.213 263 A C 2.109 179.795 177.584 0.169 0.000 1.210 263 A CA 0.942 53.053 52.037 0.123 0.000 0.605 263 A CB -1.072 18.001 19.000 0.121 0.000 0.860 263 A HN 0.393 nan 8.150 nan 0.000 0.447 264 Y N 1.267 121.617 120.300 0.085 0.000 2.096 264 Y HA -0.349 4.196 4.550 -0.008 0.000 0.278 264 Y C 2.383 178.344 175.900 0.101 0.000 1.192 264 Y CA 2.464 60.622 58.100 0.096 0.000 1.143 264 Y CB -0.396 38.108 38.460 0.074 0.000 0.963 264 Y HN 0.455 nan 8.280 nan 0.000 0.505 265 N N -0.046 118.798 118.700 0.240 0.000 2.104 265 N HA -0.169 4.567 4.740 -0.008 0.000 0.190 265 N C 1.688 177.252 175.510 0.090 0.000 1.024 265 N CA 1.620 54.766 53.050 0.158 0.000 0.853 265 N CB -0.159 38.420 38.487 0.153 0.000 1.008 265 N HN 0.312 nan 8.380 nan 0.000 0.424 266 R N -0.377 120.170 120.500 0.079 0.000 2.189 266 R HA 0.045 4.381 4.340 -0.008 0.000 0.218 266 R C 1.440 177.780 176.300 0.066 0.000 1.074 266 R CA 0.432 56.564 56.100 0.054 0.000 0.991 266 R CB 0.013 30.331 30.300 0.029 0.000 0.883 266 R HN 0.319 nan 8.270 nan 0.000 0.457 267 I N 0.676 121.295 120.570 0.082 0.000 2.333 267 I HA -0.176 3.990 4.170 -0.008 0.000 0.246 267 I C 2.298 178.512 176.117 0.163 0.000 1.106 267 I CA 0.635 62.043 61.300 0.180 0.000 1.411 267 I CB -0.805 37.291 38.000 0.158 0.000 1.082 267 I HN 0.101 nan 8.210 nan 0.000 0.420 268 L N 1.178 122.402 121.223 0.002 0.000 1.944 268 L HA -0.265 4.071 4.340 -0.008 0.000 0.218 268 L C 2.529 179.455 176.870 0.094 0.000 1.075 268 L CA 2.367 57.211 54.840 0.007 0.000 0.767 268 L CB -1.253 40.809 42.059 0.005 0.000 0.890 268 L HN 0.178 nan 8.230 nan 0.000 0.434 269 T N -0.105 114.504 114.554 0.092 0.000 2.721 269 T HA -0.258 4.088 4.350 -0.008 0.000 0.268 269 T C 1.759 176.534 174.700 0.125 0.000 1.038 269 T CA 1.570 63.726 62.100 0.093 0.000 1.145 269 T CB -0.593 68.315 68.868 0.067 0.000 0.858 269 T HN 0.564 nan 8.240 nan 0.000 0.459 270 A N 0.793 123.718 122.820 0.176 0.000 1.970 270 A HA 0.429 4.745 4.320 -0.008 0.000 0.216 270 A C 2.595 180.478 177.584 0.499 0.000 1.170 270 A CA 1.341 53.537 52.037 0.264 0.000 0.645 270 A CB -0.823 18.262 19.000 0.142 0.000 0.816 270 A HN 0.490 nan 8.150 nan 0.000 0.447 271 A N -0.155 122.909 122.820 0.406 0.000 1.845 271 A HA -0.201 4.114 4.320 -0.008 0.000 0.215 271 A C 2.005 179.678 177.584 0.148 0.000 1.195 271 A CA 1.707 53.878 52.037 0.223 0.000 0.616 271 A CB -0.661 18.381 19.000 0.069 0.000 0.832 271 A HN 0.505 nan 8.150 nan 0.000 0.443 272 E N 0.124 120.398 120.200 0.122 0.000 2.086 272 E HA -0.286 4.059 4.350 -0.008 0.000 0.205 272 E C 2.046 178.702 176.600 0.094 0.000 1.027 272 E CA 2.074 58.530 56.400 0.094 0.000 0.830 272 E CB -0.208 29.548 29.700 0.094 0.000 0.751 272 E HN 0.656 nan 8.360 nan 0.000 0.456 273 K N 0.136 120.607 120.400 0.119 0.000 2.057 273 K HA -0.173 4.142 4.320 -0.008 0.000 0.207 273 K C 2.380 179.051 176.600 0.117 0.000 1.049 273 K CA 1.143 57.492 56.287 0.103 0.000 0.931 273 K CB -0.320 32.239 32.500 0.099 0.000 0.714 273 K HN 0.108 nan 8.250 nan 0.000 0.440 274 L N 2.092 123.426 121.223 0.185 0.000 1.989 274 L HA -0.232 4.104 4.340 -0.008 0.000 0.211 274 L C 2.412 179.341 176.870 0.099 0.000 1.071 274 L CA 1.888 56.842 54.840 0.190 0.000 0.749 274 L CB -0.450 41.785 42.059 0.293 0.000 0.890 274 L HN 0.055 nan 8.230 nan 0.000 0.431 275 K N -0.079 120.361 120.400 0.067 0.000 2.015 275 K HA -0.313 4.003 4.320 -0.008 0.000 0.216 275 K C 2.230 178.840 176.600 0.016 0.000 1.052 275 K CA 2.386 58.688 56.287 0.026 0.000 0.937 275 K CB -0.253 32.259 32.500 0.020 0.000 0.719 275 K HN 0.312 nan 8.250 nan 0.000 0.446 276 K N 0.134 120.546 120.400 0.021 0.000 2.127 276 K HA -0.155 4.160 4.320 -0.008 0.000 0.208 276 K C 1.971 178.581 176.600 0.016 0.000 1.047 276 K CA 1.697 57.990 56.287 0.010 0.000 0.927 276 K CB -0.107 32.403 32.500 0.017 0.000 0.716 276 K HN 0.037 nan 8.250 nan 0.000 0.450 277 V N 0.883 120.818 119.914 0.034 0.000 2.453 277 V HA -0.169 3.947 4.120 -0.008 0.000 0.247 277 V C 1.839 177.951 176.094 0.029 0.000 1.048 277 V CA 1.404 63.726 62.300 0.036 0.000 1.049 277 V CB -0.240 31.617 31.823 0.057 0.000 0.672 277 V HN 0.273 nan 8.190 nan 0.000 0.457 278 L N -0.410 120.830 121.223 0.027 0.000 2.552 278 L HA -0.007 4.329 4.340 -0.008 0.000 0.227 278 L C 2.213 179.087 176.870 0.007 0.000 1.146 278 L CA 0.563 55.413 54.840 0.017 0.000 0.858 278 L CB -0.249 41.817 42.059 0.011 0.000 0.969 278 L HN 0.218 nan 8.230 nan 0.000 0.451 279 S N -0.535 115.166 115.700 0.001 0.000 2.522 279 S HA 0.064 4.530 4.470 -0.008 0.000 0.227 279 S C 1.778 176.376 174.600 -0.003 0.000 0.986 279 S CA 0.905 59.101 58.200 -0.007 0.000 0.929 279 S CB 0.224 63.412 63.200 -0.020 0.000 0.769 279 S HN 0.524 nan 8.310 nan 0.000 0.529 280 A N 0.721 123.543 122.820 0.003 0.000 2.141 280 A HA 0.340 4.656 4.320 -0.008 0.000 0.201 280 A C 0.588 178.177 177.584 0.008 0.000 1.344 280 A CA -0.219 51.820 52.037 0.004 0.000 0.971 280 A CB 0.415 19.417 19.000 0.004 0.000 1.035 280 A HN 0.310 nan 8.150 nan 0.000 0.480 281 N N -0.788 117.920 118.700 0.013 0.000 2.381 281 N HA 0.328 5.063 4.740 -0.008 0.000 0.294 281 N C 0.047 175.566 175.510 0.016 0.000 1.216 281 N CA 0.358 53.417 53.050 0.016 0.000 0.803 281 N CB 1.627 40.127 38.487 0.022 0.000 1.372 281 N HN 0.074 nan 8.380 nan 0.000 0.500 282 T N -1.901 112.663 114.554 0.017 0.000 3.057 282 T HA 0.156 4.502 4.350 -0.008 0.000 0.254 282 T C 0.419 175.131 174.700 0.020 0.000 1.094 282 T CA 0.428 62.538 62.100 0.015 0.000 1.088 282 T CB 0.235 69.111 68.868 0.014 0.000 0.934 282 T HN 0.333 nan 8.240 nan 0.000 0.497 283 N N 0.571 119.288 118.700 0.029 0.000 2.277 283 N HA 0.667 5.402 4.740 -0.008 0.000 0.286 283 N C -1.883 173.659 175.510 0.054 0.000 1.140 283 N CA -0.360 52.715 53.050 0.040 0.000 0.799 283 N CB 2.471 40.983 38.487 0.040 0.000 1.596 283 N HN 0.293 nan 8.380 nan 0.000 0.473 284 A N 2.267 125.133 122.820 0.076 0.000 2.465 284 A HA 0.585 4.901 4.320 -0.008 0.000 0.292 284 A C -2.817 174.854 177.584 0.145 0.000 1.041 284 A CA -1.055 51.042 52.037 0.100 0.000 0.718 284 A CB 1.718 20.781 19.000 0.105 0.000 1.266 284 A HN 0.365 nan 8.150 nan 0.000 0.403 285 P HA 0.455 nan 4.420 nan 0.000 0.272 285 P C -0.998 176.435 177.300 0.222 0.000 1.223 285 P CA 0.078 63.261 63.100 0.140 0.000 0.784 285 P CB 0.670 32.416 31.700 0.077 0.000 0.923 286 F N 1.384 121.341 119.950 0.012 0.000 2.573 286 F HA 0.454 4.977 4.527 -0.008 0.000 0.316 286 F C -1.334 174.404 175.800 -0.102 0.000 1.148 286 F CA -0.018 57.962 58.000 -0.033 0.000 0.940 286 F CB 1.758 40.725 39.000 -0.055 0.000 1.214 286 F HN 0.475 nan 8.300 nan 0.000 0.448 287 S N 4.732 119.992 115.700 -0.733 0.000 2.562 287 S HA 0.803 5.269 4.470 -0.008 0.000 0.274 287 S C -2.150 172.092 174.600 -0.597 0.000 1.160 287 S CA -0.751 57.116 58.200 -0.555 0.000 0.933 287 S CB 1.221 64.266 63.200 -0.259 0.000 1.100 287 S HN 0.574 nan 8.310 nan 0.000 0.468 288 V N 2.635 122.235 119.914 -0.523 0.000 2.656 288 V HA 0.551 4.667 4.120 -0.008 0.000 0.307 288 V C -0.624 175.314 176.094 -0.260 0.000 1.051 288 V CA -0.704 61.376 62.300 -0.367 0.000 0.893 288 V CB 1.915 33.542 31.823 -0.326 0.000 0.999 288 V HN 0.933 nan 8.190 nan 0.000 0.426 289 E N 1.842 121.935 120.200 -0.179 0.000 2.229 289 E HA 0.334 4.680 4.350 -0.008 0.000 0.283 289 E C 0.390 176.927 176.600 -0.106 0.000 1.030 289 E CA -0.121 56.202 56.400 -0.128 0.000 0.836 289 E CB 1.287 30.932 29.700 -0.092 0.000 1.068 289 E HN 0.753 nan 8.360 nan 0.000 0.401 290 S N 0.522 116.164 115.700 -0.097 0.000 3.628 290 S HA -0.183 4.283 4.470 -0.008 0.000 0.373 290 S C 1.420 175.981 174.600 -0.066 0.000 0.968 290 S CA 0.612 58.771 58.200 -0.067 0.000 1.215 290 S CB -2.042 61.134 63.200 -0.039 0.000 0.912 290 S HN 0.577 nan 8.310 nan 0.000 0.495 291 V N -1.694 118.156 119.914 -0.106 0.000 2.220 291 V HA -0.180 3.936 4.120 -0.008 0.000 0.250 291 V C 1.066 177.147 176.094 -0.022 0.000 1.056 291 V CA 2.090 64.343 62.300 -0.077 0.000 1.016 291 V CB -0.338 31.400 31.823 -0.142 0.000 0.639 291 V HN 0.662 nan 8.190 nan 0.000 0.446 292 M N -0.965 118.621 119.600 -0.024 0.000 2.642 292 M HA 0.440 4.915 4.480 -0.008 0.000 0.274 292 M C -0.349 175.955 176.300 0.006 0.000 1.052 292 M CA -0.701 54.605 55.300 0.009 0.000 0.955 292 M CB 0.369 32.988 32.600 0.032 0.000 1.638 292 M HN 0.239 nan 8.290 nan 0.000 0.539 293 N N 2.452 121.165 118.700 0.021 0.000 3.128 293 N HA -0.173 4.563 4.740 -0.008 0.000 0.298 293 N C -1.056 174.463 175.510 0.015 0.000 1.127 293 N CA 1.046 54.108 53.050 0.021 0.000 0.880 293 N CB -1.729 36.776 38.487 0.030 0.000 0.905 293 N HN 0.606 nan 8.380 nan 0.000 0.629 294 D N -2.262 118.142 120.400 0.006 0.000 2.733 294 D HA -0.170 4.465 4.640 -0.008 0.000 0.228 294 D C -0.494 175.806 176.300 -0.001 0.000 1.182 294 D CA 0.732 54.731 54.000 -0.001 0.000 0.620 294 D CB -0.949 39.852 40.800 0.002 0.000 1.027 294 D HN 0.366 nan 8.370 nan 0.000 0.415 295 V N -0.097 119.813 119.914 -0.006 0.000 2.481 295 V HA 0.289 4.405 4.120 -0.008 0.000 0.286 295 V C 0.573 176.633 176.094 -0.057 0.000 1.042 295 V CA -0.721 61.581 62.300 0.003 0.000 0.928 295 V CB 1.758 33.591 31.823 0.017 0.000 0.986 295 V HN 0.052 nan 8.190 nan 0.000 0.462 296 D N 3.288 123.673 120.400 -0.025 0.000 2.193 296 D HA 0.468 5.104 4.640 -0.008 0.000 0.244 296 D C -0.221 175.986 176.300 -0.156 0.000 1.064 296 D CA -0.149 53.794 54.000 -0.095 0.000 0.845 296 D CB 2.567 43.337 40.800 -0.051 0.000 1.148 296 D HN 0.512 nan 8.370 nan 0.000 0.464 297 V N -0.444 119.222 119.914 -0.415 0.000 2.547 297 V HA 0.813 4.929 4.120 -0.008 0.000 0.299 297 V C -0.184 175.683 176.094 -0.378 0.000 1.040 297 V CA -0.712 61.148 62.300 -0.733 0.000 0.913 297 V CB 1.542 32.573 31.823 -1.320 0.000 0.992 297 V HN 0.639 nan 8.190 nan 0.000 0.449 298 S N 2.018 117.613 115.700 -0.174 0.000 2.649 298 S HA 0.818 5.284 4.470 -0.008 0.000 0.274 298 S C -0.606 174.050 174.600 0.092 0.000 1.176 298 S CA -0.213 57.963 58.200 -0.040 0.000 0.988 298 S CB 1.393 64.596 63.200 0.005 0.000 1.071 298 S HN 1.362 nan 8.310 nan 0.000 0.478 299 S N 1.077 116.848 115.700 0.119 0.000 3.070 299 S HA 0.847 5.313 4.470 -0.008 0.000 0.320 299 S C -2.106 172.618 174.600 0.206 0.000 1.215 299 S CA -0.427 57.883 58.200 0.183 0.000 0.956 299 S CB 1.314 64.618 63.200 0.175 0.000 1.337 299 S HN 1.161 nan 8.310 nan 0.000 0.639 300 Q N 0.256 120.217 119.800 0.269 0.000 2.841 300 Q HA 0.658 4.994 4.340 -0.008 0.000 0.309 300 Q C -2.199 173.988 176.000 0.312 0.000 0.868 300 Q CA -0.731 55.238 55.803 0.276 0.000 0.760 300 Q CB 1.166 30.012 28.738 0.180 0.000 1.454 300 Q HN 0.673 nan 8.270 nan 0.000 0.449 301 L N 1.035 122.377 121.223 0.199 0.000 2.513 301 L HA 0.590 4.925 4.340 -0.008 0.000 0.261 301 L C -1.185 175.706 176.870 0.036 0.000 0.945 301 L CA 0.120 55.006 54.840 0.076 0.000 0.848 301 L CB 2.353 44.394 42.059 -0.029 0.000 1.334 301 L HN 0.942 nan 8.230 nan 0.000 0.407 302 S N 3.102 118.803 115.700 0.002 0.000 2.617 302 S HA 0.512 4.977 4.470 -0.008 0.000 0.283 302 S C 1.014 175.600 174.600 -0.024 0.000 1.189 302 S CA -0.448 57.753 58.200 0.002 0.000 1.036 302 S CB 1.805 65.011 63.200 0.010 0.000 1.014 302 S HN 0.820 nan 8.310 nan 0.000 0.522 303 R N 1.059 121.552 120.500 -0.011 0.000 2.113 303 R HA -0.189 4.146 4.340 -0.008 0.000 0.244 303 R C 1.888 178.173 176.300 -0.025 0.000 1.142 303 R CA 2.253 58.344 56.100 -0.015 0.000 0.953 303 R CB -0.511 29.788 30.300 -0.002 0.000 0.860 303 R HN 0.891 nan 8.270 nan 0.000 0.438 304 E N -0.152 120.037 120.200 -0.018 0.000 2.130 304 E HA -0.236 4.110 4.350 -0.008 0.000 0.196 304 E C 1.915 178.492 176.600 -0.039 0.000 0.998 304 E CA 1.684 58.072 56.400 -0.020 0.000 0.806 304 E CB -0.036 29.659 29.700 -0.009 0.000 0.738 304 E HN 0.575 nan 8.360 nan 0.000 0.459 305 E N 0.371 120.537 120.200 -0.057 0.000 2.158 305 E HA -0.124 4.222 4.350 -0.008 0.000 0.191 305 E C 2.127 178.631 176.600 -0.160 0.000 0.982 305 E CA 0.235 56.576 56.400 -0.099 0.000 0.823 305 E CB -0.003 29.629 29.700 -0.113 0.000 0.766 305 E HN 0.089 nan 8.360 nan 0.000 0.468 306 L N 1.809 122.945 121.223 -0.144 0.000 2.017 306 L HA -0.204 4.132 4.340 -0.008 0.000 0.208 306 L C 1.797 178.603 176.870 -0.107 0.000 1.073 306 L CA 1.939 56.688 54.840 -0.151 0.000 0.745 306 L CB -0.208 41.797 42.059 -0.089 0.000 0.894 306 L HN -0.007 nan 8.230 nan 0.000 0.432 307 E N -0.830 119.333 120.200 -0.062 0.000 2.106 307 E HA -0.200 4.145 4.350 -0.008 0.000 0.192 307 E C 2.099 178.662 176.600 -0.061 0.000 0.984 307 E CA 0.901 57.278 56.400 -0.039 0.000 0.806 307 E CB -0.195 29.496 29.700 -0.014 0.000 0.750 307 E HN 0.455 nan 8.360 nan 0.000 0.458 308 E N 0.991 121.150 120.200 -0.067 0.000 2.118 308 E HA -0.169 4.177 4.350 -0.008 0.000 0.195 308 E C 2.088 178.637 176.600 -0.085 0.000 0.992 308 E CA 0.753 57.116 56.400 -0.062 0.000 0.804 308 E CB -0.118 29.551 29.700 -0.050 0.000 0.741 308 E HN 0.258 nan 8.360 nan 0.000 0.458 309 L N 0.061 121.210 121.223 -0.124 0.000 2.079 309 L HA -0.187 4.149 4.340 -0.008 0.000 0.210 309 L C 2.201 178.970 176.870 -0.168 0.000 1.081 309 L CA 1.314 56.063 54.840 -0.153 0.000 0.752 309 L CB -0.111 41.812 42.059 -0.227 0.000 0.896 309 L HN 0.069 nan 8.230 nan 0.000 0.433 310 V N -5.783 114.024 119.914 -0.178 0.000 3.542 310 V HA 0.085 4.200 4.120 -0.008 0.000 0.296 310 V C 1.855 177.831 176.094 -0.197 0.000 1.364 310 V CA -0.103 62.040 62.300 -0.262 0.000 1.118 310 V CB -0.354 31.258 31.823 -0.353 0.000 0.972 310 V HN 0.270 nan 8.190 nan 0.000 0.430 311 K N 1.312 121.642 120.400 -0.117 0.000 2.173 311 K HA -0.152 4.164 4.320 -0.008 0.000 0.207 311 K C -0.359 176.197 176.600 -0.073 0.000 1.046 311 K CA 2.171 58.416 56.287 -0.071 0.000 0.929 311 K CB -1.335 31.136 32.500 -0.048 0.000 0.720 311 K HN 0.499 nan 8.250 nan 0.000 0.453 312 P HA -0.179 nan 4.420 nan 0.000 0.213 312 P C 1.313 178.560 177.300 -0.088 0.000 1.170 312 P CA 0.988 64.033 63.100 -0.091 0.000 0.898 312 P CB 0.034 31.660 31.700 -0.123 0.000 0.787 313 L N -1.346 119.751 121.223 -0.209 0.000 2.042 313 L HA -0.137 4.198 4.340 -0.008 0.000 0.210 313 L C 2.283 179.187 176.870 0.058 0.000 1.076 313 L CA 1.706 56.393 54.840 -0.255 0.000 0.749 313 L CB -1.855 39.713 42.059 -0.819 0.000 0.893 313 L HN 0.055 nan 8.230 nan 0.000 0.432 314 L N -0.549 120.677 121.223 0.006 0.000 2.633 314 L HA -0.138 4.197 4.340 -0.008 0.000 0.235 314 L C 2.079 179.010 176.870 0.101 0.000 1.163 314 L CA 0.586 55.485 54.840 0.098 0.000 0.859 314 L CB -0.179 41.907 42.059 0.045 0.000 0.973 314 L HN 0.370 nan 8.230 nan 0.000 0.451 315 E N -0.524 119.736 120.200 0.100 0.000 2.541 315 E HA 0.055 4.400 4.350 -0.008 0.000 0.219 315 E C 1.484 178.149 176.600 0.108 0.000 0.922 315 E CA -0.174 56.272 56.400 0.077 0.000 1.095 315 E CB 0.517 30.241 29.700 0.039 0.000 1.112 315 E HN 0.373 nan 8.360 nan 0.000 0.516 316 R N 0.266 120.879 120.500 0.188 0.000 2.334 316 R HA 0.127 4.463 4.340 -0.008 0.000 0.220 316 R C 1.656 178.079 176.300 0.206 0.000 0.917 316 R CA 0.064 56.299 56.100 0.224 0.000 1.073 316 R CB 0.684 31.189 30.300 0.342 0.000 1.056 316 R HN 0.019 nan 8.270 nan 0.000 0.506 317 V N 0.932 120.941 119.914 0.157 0.000 2.346 317 V HA -0.178 3.937 4.120 -0.008 0.000 0.244 317 V C 2.624 178.790 176.094 0.121 0.000 1.037 317 V CA 2.419 64.742 62.300 0.038 0.000 1.029 317 V CB -0.247 31.584 31.823 0.013 0.000 0.663 317 V HN 0.436 nan 8.190 nan 0.000 0.454 318 T N -1.281 113.316 114.554 0.073 0.000 2.995 318 T HA -0.190 4.156 4.350 -0.008 0.000 0.269 318 T C 1.680 176.386 174.700 0.010 0.000 1.091 318 T CA 1.490 63.604 62.100 0.025 0.000 1.128 318 T CB -0.238 68.626 68.868 -0.006 0.000 0.891 318 T HN 0.548 nan 8.240 nan 0.000 0.492 319 E N 2.994 123.218 120.200 0.039 0.000 2.086 319 E HA -0.155 4.190 4.350 -0.008 0.000 0.205 319 E C -0.615 175.970 176.600 -0.025 0.000 1.027 319 E CA 2.131 58.540 56.400 0.014 0.000 0.830 319 E CB -1.096 28.627 29.700 0.039 0.000 0.751 319 E HN 0.476 nan 8.360 nan 0.000 0.456 320 P HA -0.017 nan 4.420 nan 0.000 0.224 320 P C 1.359 178.593 177.300 -0.109 0.000 1.157 320 P CA 0.631 63.649 63.100 -0.136 0.000 0.799 320 P CB 0.137 31.607 31.700 -0.383 0.000 0.809 321 V N -0.204 119.659 119.914 -0.085 0.000 2.407 321 V HA -0.233 3.882 4.120 -0.008 0.000 0.248 321 V C 2.294 178.255 176.094 -0.222 0.000 1.055 321 V CA 2.509 64.683 62.300 -0.210 0.000 1.049 321 V CB -1.720 29.837 31.823 -0.442 0.000 0.662 321 V HN 0.193 nan 8.190 nan 0.000 0.455 322 T N -0.696 113.767 114.554 -0.152 0.000 2.770 322 T HA -0.205 4.140 4.350 -0.008 0.000 0.263 322 T C 1.974 176.630 174.700 -0.074 0.000 1.039 322 T CA 1.663 63.693 62.100 -0.116 0.000 1.142 322 T CB -0.195 68.626 68.868 -0.078 0.000 0.868 322 T HN 0.377 nan 8.240 nan 0.000 0.435 323 K N 0.965 121.330 120.400 -0.057 0.000 2.160 323 K HA -0.087 4.229 4.320 -0.008 0.000 0.206 323 K C 2.214 178.798 176.600 -0.027 0.000 1.047 323 K CA 1.243 57.510 56.287 -0.034 0.000 0.930 323 K CB -0.248 32.232 32.500 -0.033 0.000 0.720 323 K HN 0.304 nan 8.250 nan 0.000 0.450 324 A N 0.647 123.445 122.820 -0.037 0.000 1.843 324 A HA -0.053 4.263 4.320 -0.008 0.000 0.213 324 A C 2.032 179.618 177.584 0.004 0.000 1.202 324 A CA 1.128 53.162 52.037 -0.006 0.000 0.607 324 A CB -0.665 18.346 19.000 0.019 0.000 0.847 324 A HN 0.260 nan 8.150 nan 0.000 0.445 325 L N -0.241 120.971 121.223 -0.018 0.000 2.081 325 L HA -0.243 4.092 4.340 -0.008 0.000 0.212 325 L C 3.022 179.889 176.870 -0.006 0.000 1.080 325 L CA 1.211 56.045 54.840 -0.009 0.000 0.754 325 L CB -0.658 41.372 42.059 -0.047 0.000 0.893 325 L HN 0.438 nan 8.230 nan 0.000 0.433 326 A N -0.489 122.322 122.820 -0.015 0.000 1.877 326 A HA -0.280 4.035 4.320 -0.008 0.000 0.216 326 A C 2.333 179.922 177.584 0.007 0.000 1.186 326 A CA 1.942 53.975 52.037 -0.006 0.000 0.620 326 A CB -0.587 18.407 19.000 -0.009 0.000 0.822 326 A HN 0.514 nan 8.150 nan 0.000 0.443 327 Q N -0.555 119.251 119.800 0.010 0.000 2.046 327 Q HA -0.046 4.289 4.340 -0.008 0.000 0.200 327 Q C 1.916 177.930 176.000 0.023 0.000 0.975 327 Q CA 1.287 57.101 55.803 0.019 0.000 0.836 327 Q CB -0.318 28.431 28.738 0.018 0.000 0.896 327 Q HN 0.559 nan 8.270 nan 0.000 0.428 328 A N 0.850 123.684 122.820 0.024 0.000 2.264 328 A HA -0.049 4.267 4.320 -0.008 0.000 0.207 328 A C 0.353 177.951 177.584 0.024 0.000 1.196 328 A CA 0.515 52.568 52.037 0.027 0.000 0.778 328 A CB -0.436 18.585 19.000 0.035 0.000 0.779 328 A HN 0.473 nan 8.150 nan 0.000 0.483 329 K N -1.333 119.079 120.400 0.021 0.000 3.356 329 K HA -0.186 4.130 4.320 -0.008 0.000 0.270 329 K C -0.722 175.888 176.600 0.017 0.000 0.901 329 K CA 0.626 56.924 56.287 0.018 0.000 0.688 329 K CB -1.472 31.040 32.500 0.020 0.000 1.460 329 K HN 0.581 nan 8.250 nan 0.000 0.458 330 L N -0.183 121.050 121.223 0.017 0.000 2.323 330 L HA 0.422 4.758 4.340 -0.008 0.000 0.265 330 L C 0.402 177.279 176.870 0.012 0.000 1.012 330 L CA -0.801 54.050 54.840 0.019 0.000 0.820 330 L CB 2.093 44.171 42.059 0.032 0.000 1.334 330 L HN 0.211 nan 8.230 nan 0.000 0.427 331 S N 0.254 115.962 115.700 0.012 0.000 2.537 331 S HA 0.552 5.017 4.470 -0.008 0.000 0.301 331 S C 0.711 175.319 174.600 0.013 0.000 1.092 331 S CA -0.077 58.126 58.200 0.005 0.000 1.048 331 S CB 1.874 65.075 63.200 0.002 0.000 1.053 331 S HN 0.726 nan 8.310 nan 0.000 0.501 332 A N 1.673 124.497 122.820 0.007 0.000 2.024 332 A HA -0.095 4.221 4.320 -0.008 0.000 0.220 332 A C 2.031 179.641 177.584 0.044 0.000 1.164 332 A CA 1.536 53.592 52.037 0.032 0.000 0.643 332 A CB -0.728 18.277 19.000 0.007 0.000 0.806 332 A HN 0.955 nan 8.150 nan 0.000 0.451 333 E N 0.246 120.456 120.200 0.017 0.000 2.481 333 E HA -0.087 4.259 4.350 -0.008 0.000 0.195 333 E C 0.971 177.565 176.600 -0.010 0.000 1.047 333 E CA 0.775 57.175 56.400 0.001 0.000 0.867 333 E CB -0.382 29.314 29.700 -0.006 0.000 0.858 333 E HN 0.763 nan 8.360 nan 0.000 0.513 334 E N 0.871 121.074 120.200 0.005 0.000 2.427 334 E HA 0.049 4.394 4.350 -0.008 0.000 0.196 334 E C 0.049 176.651 176.600 0.003 0.000 1.028 334 E CA 0.061 56.462 56.400 0.003 0.000 0.864 334 E CB 0.550 30.259 29.700 0.014 0.000 0.813 334 E HN -0.006 nan 8.360 nan 0.000 0.514 335 V N 2.730 122.654 119.914 0.016 0.000 2.427 335 V HA -0.044 4.072 4.120 -0.008 0.000 0.268 335 V C 0.367 176.406 176.094 -0.091 0.000 1.046 335 V CA 0.182 62.490 62.300 0.014 0.000 0.970 335 V CB 1.103 32.986 31.823 0.099 0.000 1.001 335 V HN 0.076 nan 8.190 nan 0.000 0.476 336 D N 3.645 123.956 120.400 -0.148 0.000 2.091 336 D HA 0.062 4.698 4.640 -0.008 0.000 0.199 336 D C 0.085 175.912 176.300 -0.788 0.000 0.980 336 D CA 1.673 55.400 54.000 -0.455 0.000 0.831 336 D CB 0.078 40.621 40.800 -0.428 0.000 0.987 336 D HN 0.490 nan 8.370 nan 0.000 0.460 337 F N -0.950 118.945 119.950 -0.093 0.000 2.603 337 F HA 0.541 5.063 4.527 -0.008 0.000 0.317 337 F C -0.583 175.030 175.800 -0.310 0.000 1.066 337 F CA -1.354 56.546 58.000 -0.167 0.000 0.941 337 F CB 1.873 40.785 39.000 -0.147 0.000 1.291 337 F HN -0.446 nan 8.300 nan 0.000 0.472 338 V N 1.353 121.165 119.914 -0.170 0.000 2.380 338 V HA 0.359 4.474 4.120 -0.008 0.000 0.286 338 V C -0.747 175.131 176.094 -0.360 0.000 1.015 338 V CA -0.823 61.214 62.300 -0.437 0.000 0.834 338 V CB 1.160 32.600 31.823 -0.637 0.000 1.009 338 V HN 0.623 nan 8.190 nan 0.000 0.428 339 E N 5.211 125.117 120.200 -0.490 0.000 2.174 339 E HA 0.479 4.825 4.350 -0.008 0.000 0.282 339 E C -0.380 176.111 176.600 -0.183 0.000 0.992 339 E CA -0.425 55.772 56.400 -0.338 0.000 0.803 339 E CB 2.767 32.194 29.700 -0.454 0.000 1.090 339 E HN 0.789 nan 8.360 nan 0.000 0.396 340 I N 1.415 121.935 120.570 -0.084 0.000 2.365 340 I HA 0.515 4.680 4.170 -0.008 0.000 0.291 340 I C 0.305 176.442 176.117 0.034 0.000 1.004 340 I CA -0.798 60.494 61.300 -0.014 0.000 1.311 340 I CB 0.440 38.427 38.000 -0.021 0.000 1.401 340 I HN 0.388 nan 8.210 nan 0.000 0.491 341 I N 2.205 122.819 120.570 0.073 0.000 3.042 341 I HA 1.058 5.223 4.170 -0.008 0.000 0.310 341 I C 0.000 176.153 176.117 0.060 0.000 1.117 341 I CA -0.932 60.410 61.300 0.071 0.000 1.003 341 I CB 2.169 40.230 38.000 0.102 0.000 1.228 341 I HN 0.986 nan 8.210 nan 0.000 0.443 342 G N 1.668 110.494 108.800 0.044 0.000 2.906 342 G HA2 0.137 4.092 3.960 -0.008 0.000 0.686 342 G HA3 0.137 4.092 3.960 -0.008 0.000 0.686 342 G C 0.333 175.242 174.900 0.015 0.000 1.170 342 G CA -0.383 44.742 45.100 0.041 0.000 0.775 342 G HN 1.405 nan 8.290 nan 0.000 0.630 343 G N 0.463 109.270 108.800 0.012 0.000 2.505 343 G HA2 -0.044 3.911 3.960 -0.008 0.000 0.220 343 G HA3 -0.044 3.911 3.960 -0.008 0.000 0.220 343 G C 1.802 176.671 174.900 -0.051 0.000 1.145 343 G CA 2.398 47.492 45.100 -0.010 0.000 0.761 343 G HN 1.970 nan 8.290 nan 0.000 0.571 344 T N -0.475 114.031 114.554 -0.079 0.000 3.129 344 T HA 0.089 4.435 4.350 -0.008 0.000 0.251 344 T C 1.959 176.561 174.700 -0.163 0.000 1.117 344 T CA 1.192 63.176 62.100 -0.193 0.000 1.034 344 T CB -0.103 68.540 68.868 -0.374 0.000 0.968 344 T HN 0.370 nan 8.240 nan 0.000 0.526 345 T N -0.240 114.267 114.554 -0.078 0.000 3.284 345 T HA 0.175 4.520 4.350 -0.008 0.000 0.252 345 T C 1.552 176.223 174.700 -0.049 0.000 1.144 345 T CA -0.133 61.935 62.100 -0.053 0.000 1.021 345 T CB -0.318 68.537 68.868 -0.022 0.000 0.984 345 T HN 0.366 nan 8.240 nan 0.000 0.545 346 R N 0.177 120.637 120.500 -0.066 0.000 2.290 346 R HA 0.375 4.711 4.340 -0.008 0.000 0.197 346 R C 0.351 176.622 176.300 -0.049 0.000 0.913 346 R CA -0.047 56.025 56.100 -0.048 0.000 1.040 346 R CB 0.096 30.370 30.300 -0.043 0.000 0.992 346 R HN 0.450 nan 8.270 nan 0.000 0.500 347 I N 3.005 123.530 120.570 -0.074 0.000 2.505 347 I HA 0.025 4.191 4.170 -0.008 0.000 0.287 347 I C -1.609 174.499 176.117 -0.015 0.000 1.104 347 I CA -1.592 59.676 61.300 -0.053 0.000 1.387 347 I CB 0.949 38.896 38.000 -0.088 0.000 1.404 347 I HN -0.206 nan 8.210 nan 0.000 0.528 348 P HA -0.175 nan 4.420 nan 0.000 0.218 348 P C 1.692 179.004 177.300 0.020 0.000 1.148 348 P CA 1.177 64.281 63.100 0.006 0.000 0.822 348 P CB 0.175 31.878 31.700 0.006 0.000 0.784 349 T N -1.396 113.177 114.554 0.033 0.000 2.857 349 T HA -0.105 4.240 4.350 -0.008 0.000 0.266 349 T C 1.661 176.397 174.700 0.061 0.000 1.048 349 T CA 0.703 62.830 62.100 0.045 0.000 1.139 349 T CB -0.705 68.194 68.868 0.052 0.000 0.874 349 T HN -0.164 nan 8.240 nan 0.000 0.455 350 L N 1.243 122.512 121.223 0.076 0.000 2.056 350 L HA 0.129 4.465 4.340 -0.008 0.000 0.207 350 L C 2.427 179.322 176.870 0.041 0.000 1.078 350 L CA 1.825 56.717 54.840 0.086 0.000 0.749 350 L CB -0.869 41.244 42.059 0.091 0.000 0.901 350 L HN 0.193 nan 8.230 nan 0.000 0.433 351 K N -0.795 119.617 120.400 0.021 0.000 2.044 351 K HA -0.276 4.040 4.320 -0.008 0.000 0.210 351 K C 2.094 178.710 176.600 0.027 0.000 1.049 351 K CA 2.082 58.377 56.287 0.014 0.000 0.927 351 K CB -0.253 32.249 32.500 0.004 0.000 0.713 351 K HN 0.516 nan 8.250 nan 0.000 0.443 352 Q N 0.397 120.216 119.800 0.032 0.000 2.079 352 Q HA -0.124 4.212 4.340 -0.008 0.000 0.200 352 Q C 2.147 178.177 176.000 0.050 0.000 0.974 352 Q CA 1.410 57.236 55.803 0.037 0.000 0.840 352 Q CB -0.038 28.719 28.738 0.031 0.000 0.898 352 Q HN 0.137 nan 8.270 nan 0.000 0.430 353 S N 0.334 116.066 115.700 0.054 0.000 2.442 353 S HA -0.107 4.358 4.470 -0.008 0.000 0.236 353 S C 1.790 176.433 174.600 0.072 0.000 1.007 353 S CA 0.993 59.230 58.200 0.061 0.000 0.965 353 S CB -0.282 62.962 63.200 0.072 0.000 0.773 353 S HN 0.568 nan 8.310 nan 0.000 0.504 354 I N -0.302 120.315 120.570 0.080 0.000 2.731 354 I HA 0.031 4.196 4.170 -0.008 0.000 0.260 354 I C 2.195 178.429 176.117 0.195 0.000 1.138 354 I CA 1.107 62.490 61.300 0.139 0.000 1.461 354 I CB -0.614 37.456 38.000 0.116 0.000 1.128 354 I HN 0.332 nan 8.210 nan 0.000 0.438 355 S N 1.729 117.500 115.700 0.117 0.000 2.370 355 S HA -0.289 4.177 4.470 -0.008 0.000 0.226 355 S C 1.925 176.604 174.600 0.132 0.000 1.033 355 S CA 2.075 60.341 58.200 0.111 0.000 1.011 355 S CB -0.521 62.713 63.200 0.058 0.000 0.852 355 S HN 0.785 nan 8.310 nan 0.000 0.457 356 E N 0.014 120.271 120.200 0.096 0.000 2.481 356 E HA 0.180 4.526 4.350 -0.008 0.000 0.195 356 E C 1.694 178.329 176.600 0.059 0.000 1.047 356 E CA 0.646 57.087 56.400 0.069 0.000 0.867 356 E CB -0.212 29.514 29.700 0.044 0.000 0.858 356 E HN 0.567 nan 8.360 nan 0.000 0.513 357 A N 0.190 123.061 122.820 0.084 0.000 2.123 357 A HA 0.125 4.441 4.320 -0.008 0.000 0.214 357 A C 1.226 178.731 177.584 -0.131 0.000 1.152 357 A CA 0.378 52.411 52.037 -0.006 0.000 0.728 357 A CB -0.272 18.735 19.000 0.011 0.000 0.814 357 A HN 0.319 nan 8.150 nan 0.000 0.464 358 F N -1.840 118.116 119.950 0.009 0.000 2.789 358 F HA 0.344 4.866 4.527 -0.008 0.000 0.320 358 F C 1.675 177.471 175.800 -0.007 0.000 1.079 358 F CA 0.522 58.523 58.000 0.001 0.000 1.205 358 F CB 0.653 39.651 39.000 -0.003 0.000 1.046 358 F HN 0.290 nan 8.300 nan 0.000 0.586 359 G N 2.073 110.968 108.800 0.159 0.000 2.221 359 G HA2 -0.285 3.671 3.960 -0.008 0.000 0.265 359 G HA3 -0.285 3.671 3.960 -0.008 0.000 0.265 359 G C -0.055 174.890 174.900 0.075 0.000 1.041 359 G CA 0.713 45.865 45.100 0.086 0.000 0.807 359 G HN 0.458 nan 8.290 nan 0.000 0.502 360 K N -1.910 118.543 120.400 0.089 0.000 2.522 360 K HA 0.695 5.011 4.320 -0.008 0.000 0.275 360 K C -3.384 173.233 176.600 0.028 0.000 1.006 360 K CA -2.331 53.979 56.287 0.038 0.000 0.890 360 K CB 1.349 33.853 32.500 0.007 0.000 1.475 360 K HN -0.057 nan 8.250 nan 0.000 0.441 361 P HA 0.131 nan 4.420 nan 0.000 0.272 361 P C -0.410 176.887 177.300 -0.006 0.000 1.223 361 P CA -0.326 62.781 63.100 0.012 0.000 0.784 361 P CB 0.407 32.120 31.700 0.021 0.000 0.923 362 L N 0.999 122.213 121.223 -0.015 0.000 2.453 362 L HA 0.301 4.637 4.340 -0.008 0.000 0.261 362 L C 0.629 177.482 176.870 -0.028 0.000 1.179 362 L CA 0.237 55.050 54.840 -0.044 0.000 0.813 362 L CB 0.270 42.306 42.059 -0.039 0.000 1.110 362 L HN 0.396 nan 8.230 nan 0.000 0.466 363 S N -0.628 115.040 115.700 -0.053 0.000 2.568 363 S HA 0.625 5.090 4.470 -0.008 0.000 0.293 363 S C -0.155 174.410 174.600 -0.059 0.000 1.089 363 S CA -0.634 57.539 58.200 -0.044 0.000 0.945 363 S CB 2.057 65.231 63.200 -0.044 0.000 1.077 363 S HN 0.722 nan 8.310 nan 0.000 0.485 364 T N -1.836 112.689 114.554 -0.048 0.000 3.816 364 T HA 0.265 4.611 4.350 -0.008 0.000 0.232 364 T C 0.454 175.136 174.700 -0.030 0.000 1.125 364 T CA -0.379 61.702 62.100 -0.033 0.000 1.609 364 T CB -0.348 68.503 68.868 -0.027 0.000 0.805 364 T HN 0.627 nan 8.240 nan 0.000 0.647 365 T N -0.615 113.924 114.554 -0.024 0.000 3.054 365 T HA 0.437 4.782 4.350 -0.008 0.000 0.255 365 T C 0.501 175.193 174.700 -0.014 0.000 1.035 365 T CA -0.387 61.688 62.100 -0.041 0.000 0.941 365 T CB -0.095 68.722 68.868 -0.084 0.000 1.026 365 T HN 0.488 nan 8.240 nan 0.000 0.533 366 L N 1.966 123.216 121.223 0.046 0.000 2.360 366 L HA 0.446 4.781 4.340 -0.008 0.000 0.271 366 L C 0.580 177.458 176.870 0.014 0.000 1.057 366 L CA -1.091 53.788 54.840 0.064 0.000 0.803 366 L CB 0.956 43.115 42.059 0.167 0.000 1.207 366 L HN 0.194 nan 8.230 nan 0.000 0.445 367 N N 2.147 120.840 118.700 -0.012 0.000 2.400 367 N HA -0.031 4.705 4.740 -0.008 0.000 0.267 367 N C 0.139 175.651 175.510 0.004 0.000 1.208 367 N CA -0.213 52.824 53.050 -0.023 0.000 0.951 367 N CB 0.780 39.237 38.487 -0.048 0.000 1.227 367 N HN 0.589 nan 8.380 nan 0.000 0.488 368 Q N 1.574 121.378 119.800 0.008 0.000 2.292 368 Q HA 0.093 4.428 4.340 -0.008 0.000 0.235 368 Q C -0.715 175.295 176.000 0.017 0.000 0.910 368 Q CA 0.276 56.093 55.803 0.023 0.000 0.952 368 Q CB 0.416 29.166 28.738 0.021 0.000 1.089 368 Q HN 0.373 nan 8.270 nan 0.000 0.431 369 D N 0.047 120.454 120.400 0.012 0.000 2.042 369 D HA 0.020 4.655 4.640 -0.008 0.000 0.351 369 D C 0.544 176.851 176.300 0.011 0.000 1.053 369 D CA 0.320 54.326 54.000 0.010 0.000 0.903 369 D CB 0.491 41.293 40.800 0.002 0.000 1.749 369 D HN 0.357 nan 8.370 nan 0.000 0.537 370 E N 0.166 120.371 120.200 0.008 0.000 2.526 370 E HA 0.335 4.681 4.350 -0.008 0.000 0.208 370 E C 1.556 178.166 176.600 0.016 0.000 0.997 370 E CA 0.229 56.635 56.400 0.010 0.000 0.961 370 E CB 0.995 30.693 29.700 -0.002 0.000 1.030 370 E HN 0.109 nan 8.360 nan 0.000 0.483 371 A N 1.126 123.958 122.820 0.019 0.000 1.898 371 A HA -0.161 4.154 4.320 -0.008 0.000 0.216 371 A C 2.059 179.646 177.584 0.005 0.000 1.181 371 A CA 1.134 53.189 52.037 0.029 0.000 0.620 371 A CB -0.399 18.631 19.000 0.051 0.000 0.819 371 A HN 0.128 nan 8.150 nan 0.000 0.442 372 I N 0.185 120.751 120.570 -0.006 0.000 2.286 372 I HA -0.209 3.957 4.170 -0.008 0.000 0.248 372 I C 2.759 178.864 176.117 -0.020 0.000 1.115 372 I CA 1.374 62.654 61.300 -0.033 0.000 1.392 372 I CB -0.384 37.594 38.000 -0.036 0.000 1.065 372 I HN 0.291 nan 8.210 nan 0.000 0.418 373 A N 0.144 122.968 122.820 0.007 0.000 1.874 373 A HA -0.104 4.211 4.320 -0.008 0.000 0.214 373 A C 2.346 179.959 177.584 0.048 0.000 1.189 373 A CA 1.076 53.129 52.037 0.027 0.000 0.615 373 A CB -0.368 18.660 19.000 0.047 0.000 0.830 373 A HN 0.235 nan 8.150 nan 0.000 0.443 374 K N -0.633 119.801 120.400 0.057 0.000 2.032 374 K HA -0.142 4.173 4.320 -0.008 0.000 0.209 374 K C 2.104 178.767 176.600 0.105 0.000 1.048 374 K CA 1.331 57.675 56.287 0.095 0.000 0.927 374 K CB -0.530 32.033 32.500 0.105 0.000 0.712 374 K HN 0.467 nan 8.250 nan 0.000 0.441 375 G N 0.804 109.629 108.800 0.042 0.000 2.432 375 G HA2 -0.253 3.703 3.960 -0.008 0.000 0.219 375 G HA3 -0.253 3.703 3.960 -0.008 0.000 0.219 375 G C 1.557 176.464 174.900 0.012 0.000 1.135 375 G CA 1.032 46.109 45.100 -0.039 0.000 0.767 375 G HN 0.379 nan 8.290 nan 0.000 0.550 376 A N 0.999 123.827 122.820 0.012 0.000 1.930 376 A HA 0.358 4.673 4.320 -0.008 0.000 0.217 376 A C 2.753 180.370 177.584 0.055 0.000 1.175 376 A CA 2.018 54.063 52.037 0.013 0.000 0.627 376 A CB -0.584 18.404 19.000 -0.021 0.000 0.815 376 A HN 0.702 nan 8.150 nan 0.000 0.443 377 A N -1.369 121.499 122.820 0.081 0.000 1.968 377 A HA 0.075 4.391 4.320 -0.008 0.000 0.217 377 A C 1.953 179.601 177.584 0.107 0.000 1.169 377 A CA 1.226 53.320 52.037 0.095 0.000 0.638 377 A CB -0.659 18.417 19.000 0.127 0.000 0.812 377 A HN 0.627 nan 8.150 nan 0.000 0.446 378 F N 0.922 120.865 119.950 -0.011 0.000 2.065 378 F HA -0.234 4.288 4.527 -0.008 0.000 0.298 378 F C 1.956 177.745 175.800 -0.018 0.000 1.112 378 F CA 2.061 60.036 58.000 -0.041 0.000 1.212 378 F CB -0.258 38.662 39.000 -0.132 0.000 0.975 378 F HN 0.189 nan 8.300 nan 0.000 0.476 379 I N -0.551 120.145 120.570 0.210 0.000 2.194 379 I HA -0.414 3.752 4.170 -0.008 0.000 0.246 379 I C 2.829 178.977 176.117 0.052 0.000 1.093 379 I CA 1.472 62.869 61.300 0.161 0.000 1.355 379 I CB -0.762 37.384 38.000 0.244 0.000 1.046 379 I HN 0.438 nan 8.210 nan 0.000 0.413 380 C N 0.830 120.174 119.300 0.073 0.000 2.413 380 C HA -0.191 4.265 4.460 -0.008 0.000 0.276 380 C C 3.202 178.208 174.990 0.027 0.000 1.248 380 C CA 1.132 60.209 59.018 0.098 0.000 1.742 380 C CB -1.085 26.684 27.740 0.050 0.000 2.017 380 C HN 0.590 nan 8.230 nan 0.000 0.481 381 A N 0.467 123.233 122.820 -0.090 0.000 1.908 381 A HA -0.120 4.196 4.320 -0.008 0.000 0.218 381 A C 2.062 179.504 177.584 -0.236 0.000 1.181 381 A CA 1.995 53.931 52.037 -0.169 0.000 0.627 381 A CB -0.773 18.068 19.000 -0.265 0.000 0.818 381 A HN 0.667 nan 8.150 nan 0.000 0.445 382 I N -0.790 119.557 120.570 -0.372 0.000 2.093 382 I HA -0.399 3.767 4.170 -0.008 0.000 0.239 382 I C 2.141 178.093 176.117 -0.275 0.000 1.026 382 I CA 2.288 63.369 61.300 -0.366 0.000 1.295 382 I CB -0.793 36.964 38.000 -0.405 0.000 1.007 382 I HN 0.513 nan 8.210 nan 0.000 0.401 383 H N -0.369 118.668 119.070 -0.055 0.000 2.563 383 H HA 0.040 4.592 4.556 -0.007 0.000 0.272 383 H C 1.143 176.453 175.328 -0.030 0.000 1.005 383 H CA 0.096 56.126 56.048 -0.031 0.000 1.171 383 H CB -0.103 29.650 29.762 -0.014 0.000 1.351 383 H HN 0.145 nan 8.280 nan 0.000 0.602 384 S N 1.576 117.295 115.700 0.032 0.000 2.510 384 S HA 0.038 4.504 4.470 -0.008 0.000 0.279 384 S C -1.505 173.099 174.600 0.006 0.000 1.284 384 S CA -1.449 56.761 58.200 0.017 0.000 1.059 384 S CB 0.794 63.986 63.200 -0.013 0.000 0.901 384 S HN 0.112 nan 8.310 nan 0.000 0.491 385 P HA 0.084 nan 4.420 nan 0.000 0.236 385 P C 0.692 177.993 177.300 0.001 0.000 1.177 385 P CA 0.587 63.693 63.100 0.010 0.000 0.773 385 P CB -0.046 31.663 31.700 0.015 0.000 0.878 386 T N -2.735 111.818 114.554 -0.001 0.000 3.275 386 T HA 0.494 4.839 4.350 -0.008 0.000 0.265 386 T C -0.091 174.601 174.700 -0.013 0.000 0.978 386 T CA -0.333 61.765 62.100 -0.005 0.000 0.923 386 T CB -0.966 67.902 68.868 0.000 0.000 1.126 386 T HN -0.120 nan 8.240 nan 0.000 0.538 387 L N 0.234 121.443 121.223 -0.024 0.000 2.482 387 L HA 0.565 4.901 4.340 -0.008 0.000 0.263 387 L C -0.460 176.383 176.870 -0.045 0.000 0.957 387 L CA -1.081 53.737 54.840 -0.037 0.000 0.836 387 L CB 2.908 44.932 42.059 -0.058 0.000 1.324 387 L HN 0.030 nan 8.230 nan 0.000 0.406 388 R N 1.978 122.456 120.500 -0.036 0.000 2.246 388 R HA 0.554 4.890 4.340 -0.008 0.000 0.332 388 R C -0.642 175.635 176.300 -0.038 0.000 0.974 388 R CA -0.492 55.588 56.100 -0.033 0.000 0.837 388 R CB 1.508 31.800 30.300 -0.014 0.000 1.145 388 R HN 0.471 nan 8.270 nan 0.000 0.467 389 V N 1.467 121.341 119.914 -0.066 0.000 2.743 389 V HA 0.482 4.598 4.120 -0.008 0.000 0.301 389 V C 0.307 176.426 176.094 0.041 0.000 1.057 389 V CA -1.062 61.195 62.300 -0.073 0.000 1.006 389 V CB 1.414 33.069 31.823 -0.281 0.000 1.024 389 V HN 0.723 nan 8.190 nan 0.000 0.473 390 R N 3.633 124.209 120.500 0.127 0.000 2.504 390 R HA 0.199 4.534 4.340 -0.008 0.000 0.291 390 R C -2.350 174.091 176.300 0.234 0.000 0.974 390 R CA -0.639 55.562 56.100 0.169 0.000 1.077 390 R CB -0.046 30.362 30.300 0.181 0.000 0.926 390 R HN 0.711 nan 8.270 nan 0.000 0.407 391 P HA 0.066 nan 4.420 nan 0.000 0.271 391 P C -1.364 176.115 177.300 0.298 0.000 1.220 391 P CA 0.230 63.438 63.100 0.180 0.000 0.768 391 P CB 0.364 32.121 31.700 0.095 0.000 0.848 392 F N 2.401 122.434 119.950 0.138 0.000 2.630 392 F HA 0.374 4.897 4.527 -0.008 0.000 0.325 392 F C -0.710 175.191 175.800 0.169 0.000 1.184 392 F CA -0.862 57.223 58.000 0.143 0.000 1.011 392 F CB 1.793 40.881 39.000 0.147 0.000 1.268 392 F HN 0.055 nan 8.300 nan 0.000 0.480 393 K N 7.161 127.282 120.400 -0.465 0.000 2.265 393 K HA 0.570 4.885 4.320 -0.008 0.000 0.267 393 K C -1.830 174.582 176.600 -0.313 0.000 0.994 393 K CA -0.512 55.598 56.287 -0.294 0.000 0.860 393 K CB 0.909 33.266 32.500 -0.239 0.000 1.099 393 K HN 0.547 nan 8.250 nan 0.000 0.448 394 F N 1.049 120.853 119.950 -0.242 0.000 2.539 394 F HA 0.488 5.010 4.527 -0.008 0.000 0.318 394 F C -1.132 174.546 175.800 -0.203 0.000 1.135 394 F CA -0.889 56.986 58.000 -0.209 0.000 0.915 394 F CB 1.513 40.487 39.000 -0.045 0.000 1.176 394 F HN 0.382 nan 8.300 nan 0.000 0.440 395 E N 3.202 123.323 120.200 -0.132 0.000 2.165 395 E HA 0.240 4.586 4.350 -0.008 0.000 0.266 395 E C -1.290 175.169 176.600 -0.235 0.000 0.889 395 E CA -0.931 55.324 56.400 -0.242 0.000 0.756 395 E CB 1.986 31.576 29.700 -0.183 0.000 1.131 395 E HN 0.559 nan 8.360 nan 0.000 0.411 396 D N 1.596 121.706 120.400 -0.483 0.000 2.432 396 D HA 0.317 4.953 4.640 -0.008 0.000 0.258 396 D C -0.781 175.362 176.300 -0.261 0.000 1.146 396 D CA -0.606 53.120 54.000 -0.456 0.000 1.015 396 D CB 1.203 41.514 40.800 -0.816 0.000 1.107 396 D HN 0.223 nan 8.370 nan 0.000 0.529 397 I N 0.930 121.504 120.570 0.008 0.000 2.440 397 I HA 0.111 4.276 4.170 -0.008 0.000 0.294 397 I C -0.247 176.105 176.117 0.392 0.000 0.995 397 I CA -0.194 61.205 61.300 0.165 0.000 1.306 397 I CB 1.031 39.082 38.000 0.086 0.000 1.407 397 I HN 0.264 nan 8.210 nan 0.000 0.501 398 H N 8.478 127.698 119.070 0.250 0.000 2.439 398 H HA 0.384 4.935 4.556 -0.007 0.000 0.239 398 H C -2.235 173.151 175.328 0.097 0.000 1.432 398 H CA -2.079 54.102 56.048 0.222 0.000 1.373 398 H CB 0.941 30.867 29.762 0.273 0.000 1.463 398 H HN 0.420 nan 8.280 nan 0.000 0.530 399 P HA -0.115 nan 4.420 nan 0.000 0.216 399 P C -0.447 176.763 177.300 -0.151 0.000 1.150 399 P CA 1.230 64.173 63.100 -0.261 0.000 0.837 399 P CB 0.006 31.299 31.700 -0.677 0.000 0.786 400 Y N -1.141 119.209 120.300 0.082 0.000 2.360 400 Y HA 0.446 4.991 4.550 -0.008 0.000 0.337 400 Y C 1.039 177.105 175.900 0.278 0.000 1.039 400 Y CA -1.794 56.401 58.100 0.158 0.000 1.109 400 Y CB 0.579 39.144 38.460 0.175 0.000 1.201 400 Y HN -0.280 nan 8.280 nan 0.000 0.458 401 S N 2.080 118.048 115.700 0.446 0.000 2.531 401 S HA 0.469 4.935 4.470 -0.008 0.000 0.279 401 S C -0.773 174.060 174.600 0.387 0.000 1.305 401 S CA -0.441 58.000 58.200 0.403 0.000 1.058 401 S CB -0.141 63.226 63.200 0.278 0.000 0.899 401 S HN 0.454 nan 8.310 nan 0.000 0.493 402 V N 5.522 125.674 119.914 0.396 0.000 2.483 402 V HA 0.442 4.558 4.120 -0.008 0.000 0.297 402 V C -0.064 176.184 176.094 0.256 0.000 1.027 402 V CA -0.689 61.749 62.300 0.230 0.000 0.855 402 V CB 1.746 33.690 31.823 0.202 0.000 0.995 402 V HN 0.963 nan 8.190 nan 0.000 0.424 403 S N 3.525 119.320 115.700 0.158 0.000 2.722 403 S HA 0.783 5.249 4.470 -0.008 0.000 0.292 403 S C -1.092 173.667 174.600 0.265 0.000 1.135 403 S CA -0.551 57.777 58.200 0.213 0.000 1.003 403 S CB 1.362 64.650 63.200 0.147 0.000 1.067 403 S HN 0.572 nan 8.310 nan 0.000 0.546 404 Y N 0.603 120.970 120.300 0.111 0.000 2.462 404 Y HA 0.527 5.072 4.550 -0.007 0.000 0.346 404 Y C 0.412 176.397 175.900 0.143 0.000 0.976 404 Y CA -0.647 57.563 58.100 0.183 0.000 1.044 404 Y CB 2.071 40.674 38.460 0.238 0.000 1.230 404 Y HN 0.807 nan 8.280 nan 0.000 0.455 405 S N 1.397 117.242 115.700 0.241 0.000 2.634 405 S HA 0.850 5.315 4.470 -0.008 0.000 0.296 405 S C -1.584 173.161 174.600 0.242 0.000 1.104 405 S CA -0.720 57.454 58.200 -0.043 0.000 0.920 405 S CB 2.060 65.209 63.200 -0.086 0.000 1.111 405 S HN 0.731 nan 8.310 nan 0.000 0.493 406 W N -0.901 120.512 121.300 0.189 0.000 3.275 406 W HA 0.525 5.180 4.660 -0.008 0.000 0.306 406 W C -1.940 174.676 176.519 0.162 0.000 1.259 406 W CA -0.873 56.599 57.345 0.211 0.000 1.194 406 W CB -0.310 29.286 29.460 0.227 0.000 1.375 406 W HN 0.457 nan 8.180 nan 0.000 0.564 407 D N 2.710 123.378 120.400 0.447 0.000 2.661 407 D HA -0.097 4.538 4.640 -0.008 0.000 0.244 407 D C 0.262 176.750 176.300 0.313 0.000 1.196 407 D CA 0.590 54.772 54.000 0.304 0.000 0.881 407 D CB 0.817 41.804 40.800 0.312 0.000 1.141 407 D HN 0.446 nan 8.370 nan 0.000 0.530 408 K N 3.875 124.380 120.400 0.174 0.000 2.081 408 K HA -0.028 4.287 4.320 -0.008 0.000 0.230 408 K C 0.583 177.254 176.600 0.118 0.000 1.199 408 K CA -0.006 56.377 56.287 0.159 0.000 1.130 408 K CB 0.111 32.649 32.500 0.062 0.000 1.386 408 K HN 0.370 nan 8.250 nan 0.000 0.280 409 Q N 0.587 120.451 119.800 0.106 0.000 1.596 409 Q HA -0.040 4.296 4.340 -0.008 0.000 0.516 409 Q C 1.480 177.494 176.000 0.024 0.000 0.916 409 Q CA 0.233 56.062 55.803 0.044 0.000 0.888 409 Q CB -0.203 28.538 28.738 0.005 0.000 1.242 409 Q HN 0.273 nan 8.270 nan 0.000 0.383 410 V N 0.878 120.786 119.914 -0.009 0.000 3.444 410 V HA -0.088 4.028 4.120 -0.008 0.000 0.271 410 V C 0.310 176.403 176.094 -0.002 0.000 1.188 410 V CA 0.733 63.025 62.300 -0.014 0.000 1.168 410 V CB -0.433 31.366 31.823 -0.040 0.000 0.810 410 V HN 0.290 nan 8.190 nan 0.000 0.500 411 E N 0.080 120.298 120.200 0.030 0.000 2.331 411 E HA 0.124 4.469 4.350 -0.008 0.000 0.272 411 E C 0.709 177.358 176.600 0.082 0.000 1.036 411 E CA 0.055 56.498 56.400 0.071 0.000 0.864 411 E CB 1.224 31.037 29.700 0.187 0.000 1.035 411 E HN 0.391 nan 8.360 nan 0.000 0.408 412 D N 1.892 122.330 120.400 0.062 0.000 2.084 412 D HA -0.097 4.538 4.640 -0.008 0.000 0.196 412 D C -0.043 176.277 176.300 0.034 0.000 0.985 412 D CA 1.139 55.161 54.000 0.037 0.000 0.826 412 D CB 0.173 40.984 40.800 0.018 0.000 0.978 412 D HN 0.339 nan 8.370 nan 0.000 0.456 413 E N 0.707 120.942 120.200 0.057 0.000 2.250 413 E HA 0.182 4.527 4.350 -0.008 0.000 0.269 413 E C -0.263 176.305 176.600 -0.052 0.000 1.018 413 E CA -0.229 56.146 56.400 -0.042 0.000 0.873 413 E CB 1.051 30.683 29.700 -0.113 0.000 1.134 413 E HN 0.218 nan 8.360 nan 0.000 0.403 414 D N -0.700 119.484 120.400 -0.360 0.000 2.593 414 D HA 0.113 4.749 4.640 -0.008 0.000 0.241 414 D C -0.196 175.316 176.300 -1.314 0.000 1.257 414 D CA -0.327 53.210 54.000 -0.772 0.000 0.828 414 D CB -0.429 40.197 40.800 -0.291 0.000 1.049 414 D HN 0.553 nan 8.370 nan 0.000 0.490 415 H N -2.305 115.857 119.070 -1.513 0.000 2.919 415 H HA 0.513 5.065 4.556 -0.007 0.000 0.270 415 H C -1.449 173.584 175.328 -0.492 0.000 1.412 415 H CA -1.218 54.151 56.048 -1.131 0.000 1.261 415 H CB 0.442 29.894 29.762 -0.516 0.000 1.850 415 H HN 0.025 nan 8.280 nan 0.000 0.478 416 M N -0.581 118.981 119.600 -0.064 0.000 2.605 416 M HA 0.383 4.859 4.480 -0.008 0.000 0.281 416 M C -1.407 174.986 176.300 0.156 0.000 1.166 416 M CA -0.908 54.433 55.300 0.068 0.000 0.875 416 M CB 2.427 35.105 32.600 0.130 0.000 1.732 416 M HN 0.790 nan 8.290 nan 0.000 0.504 417 E N 1.032 121.305 120.200 0.122 0.000 2.415 417 E HA 0.255 4.600 4.350 -0.008 0.000 0.263 417 E C -0.674 175.946 176.600 0.033 0.000 0.995 417 E CA -0.106 56.361 56.400 0.112 0.000 0.915 417 E CB 1.124 30.888 29.700 0.106 0.000 0.951 417 E HN 0.611 nan 8.360 nan 0.000 0.449 418 V N 4.801 124.702 119.914 -0.022 0.000 2.911 418 V HA 0.101 4.217 4.120 -0.008 0.000 0.237 418 V C -0.189 175.567 176.094 -0.564 0.000 1.156 418 V CA 0.242 62.314 62.300 -0.380 0.000 1.180 418 V CB 0.194 31.635 31.823 -0.636 0.000 0.932 418 V HN 0.521 nan 8.190 nan 0.000 0.483 419 F N 2.773 122.798 119.950 0.125 0.000 2.434 419 F HA 0.549 5.072 4.527 -0.007 0.000 0.367 419 F C -2.350 173.524 175.800 0.123 0.000 1.093 419 F CA -3.205 54.806 58.000 0.019 0.000 1.085 419 F CB 0.773 39.694 39.000 -0.133 0.000 1.322 419 F HN 0.001 nan 8.300 nan 0.000 0.452 420 P HA 0.099 nan 4.420 nan 0.000 0.271 420 P C -0.382 177.116 177.300 0.330 0.000 1.244 420 P CA -0.303 62.941 63.100 0.241 0.000 0.793 420 P CB 0.798 32.591 31.700 0.156 0.000 0.984 421 A N 0.138 123.125 122.820 0.278 0.000 2.450 421 A HA 0.478 4.794 4.320 -0.008 0.000 0.255 421 A C 1.358 179.071 177.584 0.216 0.000 1.096 421 A CA 0.539 52.742 52.037 0.275 0.000 0.778 421 A CB -1.253 17.875 19.000 0.214 0.000 1.031 421 A HN 0.854 nan 8.150 nan 0.000 0.494 422 G N 1.598 110.529 108.800 0.218 0.000 2.175 422 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.244 422 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.244 422 G C 0.628 175.617 174.900 0.150 0.000 0.982 422 G CA 0.671 45.862 45.100 0.151 0.000 0.641 422 G HN 1.962 nan 8.290 nan 0.000 0.527 423 S N -0.087 115.727 115.700 0.190 0.000 2.596 423 S HA 0.704 5.170 4.470 -0.008 0.000 0.260 423 S C 0.604 175.307 174.600 0.170 0.000 1.336 423 S CA 0.482 58.770 58.200 0.147 0.000 0.993 423 S CB 1.673 64.950 63.200 0.128 0.000 0.923 423 S HN 0.710 nan 8.310 nan 0.000 0.567 424 S N 0.520 116.280 115.700 0.100 0.000 2.693 424 S HA 0.770 5.236 4.470 -0.008 0.000 0.276 424 S C -0.478 174.196 174.600 0.124 0.000 1.192 424 S CA -0.703 57.538 58.200 0.068 0.000 0.994 424 S CB 0.267 63.444 63.200 -0.038 0.000 1.012 424 S HN 0.701 nan 8.310 nan 0.000 0.550 425 F N -0.748 119.184 119.950 -0.029 0.000 2.599 425 F HA 0.779 5.301 4.527 -0.008 0.000 0.311 425 F C -3.290 172.443 175.800 -0.111 0.000 1.076 425 F CA -2.946 54.998 58.000 -0.094 0.000 0.937 425 F CB 0.273 39.226 39.000 -0.079 0.000 1.282 425 F HN 0.267 nan 8.300 nan 0.000 0.460 426 P HA 0.319 nan 4.420 nan 0.000 0.272 426 P C -1.082 176.206 177.300 -0.020 0.000 1.240 426 P CA -0.316 62.814 63.100 0.049 0.000 0.791 426 P CB 1.359 33.049 31.700 -0.017 0.000 0.978 427 S N -0.257 115.412 115.700 -0.052 0.000 2.543 427 S HA 0.551 5.017 4.470 -0.008 0.000 0.271 427 S C -1.205 173.439 174.600 0.073 0.000 1.148 427 S CA -0.453 57.752 58.200 0.010 0.000 0.914 427 S CB 0.718 63.946 63.200 0.046 0.000 1.096 427 S HN 0.303 nan 8.310 nan 0.000 0.471 428 T N 3.660 118.278 114.554 0.107 0.000 2.855 428 T HA 0.597 4.942 4.350 -0.008 0.000 0.281 428 T C -0.989 173.778 174.700 0.111 0.000 1.007 428 T CA -0.624 61.548 62.100 0.120 0.000 1.009 428 T CB 1.450 70.346 68.868 0.045 0.000 0.983 428 T HN 0.493 nan 8.240 nan 0.000 0.455 429 K N 2.483 122.920 120.400 0.061 0.000 2.426 429 K HA 0.583 4.898 4.320 -0.008 0.000 0.254 429 K C -1.359 175.174 176.600 -0.112 0.000 0.936 429 K CA -0.522 55.721 56.287 -0.074 0.000 0.801 429 K CB 1.000 33.340 32.500 -0.268 0.000 1.139 429 K HN 0.431 nan 8.250 nan 0.000 0.424 430 L N 6.193 127.357 121.223 -0.099 0.000 2.276 430 L HA 0.526 4.861 4.340 -0.008 0.000 0.286 430 L C -0.069 176.703 176.870 -0.162 0.000 1.061 430 L CA -0.367 54.403 54.840 -0.116 0.000 0.807 430 L CB 0.571 42.584 42.059 -0.076 0.000 1.177 430 L HN 0.619 nan 8.230 nan 0.000 0.429 431 I N -0.845 119.598 120.570 -0.211 0.000 3.067 431 I HA 0.700 4.866 4.170 -0.008 0.000 0.312 431 I C -0.724 175.230 176.117 -0.273 0.000 1.073 431 I CA -0.513 60.638 61.300 -0.248 0.000 1.016 431 I CB 2.475 40.279 38.000 -0.327 0.000 1.227 431 I HN 0.312 nan 8.210 nan 0.000 0.456 432 T N 4.259 118.640 114.554 -0.288 0.000 2.840 432 T HA 0.568 4.914 4.350 -0.008 0.000 0.287 432 T C -0.482 173.999 174.700 -0.365 0.000 0.991 432 T CA -0.377 61.546 62.100 -0.295 0.000 0.964 432 T CB 1.255 69.992 68.868 -0.218 0.000 0.954 432 T HN 0.384 nan 8.240 nan 0.000 0.438 433 L N 3.343 124.309 121.223 -0.428 0.000 2.317 433 L HA 0.507 4.842 4.340 -0.008 0.000 0.281 433 L C 0.179 176.810 176.870 -0.398 0.000 1.024 433 L CA -1.090 53.437 54.840 -0.523 0.000 0.810 433 L CB 1.351 42.948 42.059 -0.769 0.000 1.240 433 L HN 0.502 nan 8.230 nan 0.000 0.427 434 N N 2.608 121.118 118.700 -0.317 0.000 2.472 434 N HA 0.312 5.047 4.740 -0.008 0.000 0.277 434 N C -0.750 174.598 175.510 -0.269 0.000 1.081 434 N CA -0.504 52.404 53.050 -0.237 0.000 0.973 434 N CB 1.189 39.586 38.487 -0.150 0.000 1.105 434 N HN 0.299 nan 8.380 nan 0.000 0.470 435 R N 0.534 120.889 120.500 -0.241 0.000 2.476 435 R HA 0.249 4.585 4.340 -0.008 0.000 0.305 435 R C 1.066 177.294 176.300 -0.120 0.000 0.965 435 R CA -0.588 55.356 56.100 -0.260 0.000 0.867 435 R CB 0.529 30.627 30.300 -0.337 0.000 1.176 435 R HN 0.610 nan 8.270 nan 0.000 0.447 436 T N -1.682 112.825 114.554 -0.079 0.000 3.067 436 T HA 0.287 4.633 4.350 -0.008 0.000 0.261 436 T C 0.907 175.612 174.700 0.008 0.000 1.110 436 T CA 0.715 62.800 62.100 -0.025 0.000 1.113 436 T CB 0.294 69.157 68.868 -0.009 0.000 0.917 436 T HN 0.579 nan 8.240 nan 0.000 0.499 437 G N 0.163 108.980 108.800 0.028 0.000 2.348 437 G HA2 0.401 4.357 3.960 -0.008 0.000 0.296 437 G HA3 0.401 4.357 3.960 -0.008 0.000 0.296 437 G C -2.115 172.911 174.900 0.210 0.000 1.258 437 G CA -0.852 44.301 45.100 0.089 0.000 0.868 437 G HN 0.098 nan 8.290 nan 0.000 0.488 438 D N 0.378 120.904 120.400 0.210 0.000 2.515 438 D HA 0.465 5.101 4.640 -0.008 0.000 0.232 438 D C 0.114 176.640 176.300 0.377 0.000 1.157 438 D CA 1.249 55.404 54.000 0.258 0.000 0.871 438 D CB 0.209 41.078 40.800 0.115 0.000 1.200 438 D HN 0.539 nan 8.370 nan 0.000 0.466 439 F N -2.326 117.658 119.950 0.055 0.000 2.745 439 F HA 0.631 5.154 4.527 -0.007 0.000 0.316 439 F C -0.866 174.998 175.800 0.106 0.000 1.155 439 F CA -1.076 56.972 58.000 0.081 0.000 0.937 439 F CB 1.127 40.179 39.000 0.086 0.000 1.361 439 F HN 0.059 nan 8.300 nan 0.000 0.472 440 S N 1.470 117.279 115.700 0.182 0.000 2.536 440 S HA 0.794 5.260 4.470 -0.008 0.000 0.298 440 S C -0.895 173.864 174.600 0.266 0.000 1.083 440 S CA -0.788 57.480 58.200 0.113 0.000 0.995 440 S CB 1.714 64.988 63.200 0.123 0.000 1.058 440 S HN 0.586 nan 8.310 nan 0.000 0.488 441 M N 1.814 121.578 119.600 0.274 0.000 2.593 441 M HA 0.764 5.239 4.480 -0.008 0.000 0.290 441 M C -1.156 175.429 176.300 0.475 0.000 1.244 441 M CA -0.730 54.823 55.300 0.422 0.000 0.857 441 M CB 2.346 35.204 32.600 0.430 0.000 1.738 441 M HN 0.742 nan 8.290 nan 0.000 0.461 442 A N 1.272 124.339 122.820 0.413 0.000 2.520 442 A HA 0.925 5.241 4.320 -0.008 0.000 0.298 442 A C -1.642 176.014 177.584 0.120 0.000 1.051 442 A CA -0.627 51.568 52.037 0.264 0.000 0.690 442 A CB 1.602 20.633 19.000 0.052 0.000 1.281 442 A HN 0.897 nan 8.150 nan 0.000 0.402 443 A N 0.961 123.761 122.820 -0.034 0.000 2.330 443 A HA 0.952 5.268 4.320 -0.008 0.000 0.327 443 A C 0.106 177.495 177.584 -0.325 0.000 1.155 443 A CA 0.166 51.933 52.037 -0.449 0.000 0.803 443 A CB 0.908 19.517 19.000 -0.652 0.000 1.208 443 A HN 2.498 nan 8.150 nan 0.000 0.477 444 S N 0.841 116.350 115.700 -0.319 0.000 2.636 444 S HA 0.652 5.118 4.470 -0.008 0.000 0.268 444 S C -1.432 172.984 174.600 -0.306 0.000 1.159 444 S CA -0.680 57.326 58.200 -0.324 0.000 0.815 444 S CB 0.240 63.348 63.200 -0.153 0.000 1.130 444 S HN 0.577 nan 8.310 nan 0.000 0.471 445 Y N 1.806 122.084 120.300 -0.037 0.000 2.359 445 Y HA 0.311 4.856 4.550 -0.008 0.000 0.334 445 Y C 2.116 178.013 175.900 -0.004 0.000 1.058 445 Y CA -0.065 58.029 58.100 -0.011 0.000 1.244 445 Y CB 0.595 39.024 38.460 -0.052 0.000 1.187 445 Y HN 0.803 nan 8.280 nan 0.000 0.510 446 T N 0.386 115.041 114.554 0.169 0.000 2.803 446 T HA -0.175 4.171 4.350 -0.008 0.000 0.269 446 T C 0.244 174.999 174.700 0.091 0.000 1.052 446 T CA 1.731 63.898 62.100 0.112 0.000 1.136 446 T CB -0.147 68.806 68.868 0.142 0.000 0.864 446 T HN 0.531 nan 8.240 nan 0.000 0.467 447 D N -0.379 120.087 120.400 0.109 0.000 2.330 447 D HA 0.221 4.856 4.640 -0.008 0.000 0.249 447 D C 0.377 176.696 176.300 0.031 0.000 1.306 447 D CA -0.581 53.456 54.000 0.063 0.000 0.956 447 D CB 0.254 41.096 40.800 0.070 0.000 1.261 447 D HN -0.123 nan 8.370 nan 0.000 0.544 448 I N 2.676 123.252 120.570 0.010 0.000 2.700 448 I HA -0.150 4.016 4.170 -0.008 0.000 0.261 448 I C 2.147 178.210 176.117 -0.090 0.000 1.219 448 I CA 1.671 62.941 61.300 -0.050 0.000 1.463 448 I CB -0.292 37.692 38.000 -0.027 0.000 1.092 448 I HN 0.540 nan 8.210 nan 0.000 0.452 449 T N -2.848 111.678 114.554 -0.047 0.000 3.163 449 T HA -0.068 4.278 4.350 -0.008 0.000 0.260 449 T C 1.586 176.262 174.700 -0.039 0.000 1.156 449 T CA 0.547 62.623 62.100 -0.040 0.000 1.072 449 T CB -0.154 68.706 68.868 -0.014 0.000 0.937 449 T HN 0.248 nan 8.240 nan 0.000 0.528 450 Q N 0.044 119.812 119.800 -0.054 0.000 2.302 450 Q HA 0.390 4.726 4.340 -0.008 0.000 0.202 450 Q C 0.357 176.288 176.000 -0.115 0.000 0.936 450 Q CA 0.311 56.103 55.803 -0.018 0.000 0.886 450 Q CB -0.102 28.673 28.738 0.062 0.000 0.986 450 Q HN 0.474 nan 8.270 nan 0.000 0.487 451 L N 1.077 122.109 121.223 -0.319 0.000 2.399 451 L HA 0.325 4.661 4.340 -0.008 0.000 0.265 451 L C -2.051 174.670 176.870 -0.248 0.000 1.089 451 L CA -1.830 52.696 54.840 -0.524 0.000 0.802 451 L CB -0.196 41.349 42.059 -0.857 0.000 1.180 451 L HN -0.104 nan 8.230 nan 0.000 0.454 452 P HA 0.110 nan 4.420 nan 0.000 0.268 452 P C -2.465 174.783 177.300 -0.086 0.000 1.204 452 P CA -0.877 62.185 63.100 -0.063 0.000 0.768 452 P CB -0.290 31.415 31.700 0.009 0.000 0.842 453 P HA -0.193 nan 4.420 nan 0.000 0.261 453 P C -0.027 177.208 177.300 -0.107 0.000 1.140 453 P CA 1.176 64.227 63.100 -0.082 0.000 0.757 453 P CB -0.439 31.216 31.700 -0.075 0.000 0.735 454 N N -1.422 117.218 118.700 -0.100 0.000 2.850 454 N HA -0.144 4.591 4.740 -0.008 0.000 0.249 454 N C -0.585 174.886 175.510 -0.065 0.000 1.060 454 N CA 0.912 53.908 53.050 -0.090 0.000 0.825 454 N CB -1.645 36.763 38.487 -0.132 0.000 1.132 454 N HN 0.380 nan 8.380 nan 0.000 0.564 455 T N 0.791 115.292 114.554 -0.088 0.000 2.834 455 T HA 0.135 4.480 4.350 -0.008 0.000 0.298 455 T C -1.034 173.646 174.700 -0.034 0.000 0.966 455 T CA -1.093 60.953 62.100 -0.090 0.000 1.141 455 T CB 1.151 69.877 68.868 -0.238 0.000 0.905 455 T HN -0.017 nan 8.240 nan 0.000 0.535 456 P HA -0.183 nan 4.420 nan 0.000 0.215 456 P C 1.045 178.402 177.300 0.094 0.000 1.163 456 P CA 1.332 64.488 63.100 0.093 0.000 0.894 456 P CB 0.274 32.084 31.700 0.184 0.000 0.791 457 E N -3.522 116.798 120.200 0.201 0.000 3.975 457 E HA -0.232 4.114 4.350 -0.008 0.000 0.144 457 E C 0.387 177.082 176.600 0.159 0.000 0.880 457 E CA 0.528 57.081 56.400 0.256 0.000 2.812 457 E CB -1.651 28.107 29.700 0.096 0.000 1.450 457 E HN 0.217 nan 8.360 nan 0.000 0.664 458 Q N 1.435 121.267 119.800 0.054 0.000 2.313 458 Q HA 0.360 4.696 4.340 -0.008 0.000 0.266 458 Q C 0.846 176.806 176.000 -0.067 0.000 0.989 458 Q CA 0.722 56.493 55.803 -0.053 0.000 0.890 458 Q CB 0.825 29.511 28.738 -0.087 0.000 1.200 458 Q HN 0.455 nan 8.270 nan 0.000 0.396 459 I N 1.966 122.420 120.570 -0.193 0.000 3.565 459 I HA 0.481 4.646 4.170 -0.008 0.000 0.287 459 I C 0.246 176.125 176.117 -0.397 0.000 1.193 459 I CA 0.385 61.572 61.300 -0.189 0.000 1.402 459 I CB 0.579 38.438 38.000 -0.234 0.000 1.284 459 I HN 0.683 nan 8.210 nan 0.000 0.454 460 A N 1.011 123.545 122.820 -0.477 0.000 2.544 460 A HA 0.594 4.909 4.320 -0.008 0.000 0.291 460 A C -1.789 175.221 177.584 -0.956 0.000 1.055 460 A CA -0.702 50.869 52.037 -0.776 0.000 0.651 460 A CB 1.077 19.561 19.000 -0.859 0.000 1.296 460 A HN 0.230 nan 8.150 nan 0.000 0.431 461 N N -0.229 117.787 118.700 -1.140 0.000 2.396 461 N HA 0.549 5.285 4.740 -0.008 0.000 0.275 461 N C -1.485 173.538 175.510 -0.812 0.000 1.218 461 N CA -0.564 52.027 53.050 -0.765 0.000 0.812 461 N CB 1.488 39.832 38.487 -0.239 0.000 1.592 461 N HN 0.786 nan 8.380 nan 0.000 0.480 462 W N 0.134 121.361 121.300 -0.122 0.000 2.929 462 W HA 0.418 5.074 4.660 -0.007 0.000 0.345 462 W C -0.698 175.704 176.519 -0.195 0.000 1.151 462 W CA -0.525 56.679 57.345 -0.234 0.000 1.111 462 W CB 1.896 31.272 29.460 -0.141 0.000 1.449 462 W HN 0.441 nan 8.180 nan 0.000 0.572 463 E N 1.114 121.300 120.200 -0.023 0.000 2.234 463 E HA 0.435 4.780 4.350 -0.008 0.000 0.266 463 E C -1.199 175.322 176.600 -0.130 0.000 0.877 463 E CA -0.781 55.584 56.400 -0.059 0.000 0.758 463 E CB 2.520 32.214 29.700 -0.010 0.000 1.170 463 E HN 0.116 nan 8.360 nan 0.000 0.415 464 I N 1.954 122.335 120.570 -0.315 0.000 2.377 464 I HA 0.328 4.494 4.170 -0.008 0.000 0.293 464 I C -0.191 175.801 176.117 -0.207 0.000 0.987 464 I CA -0.099 60.993 61.300 -0.347 0.000 1.185 464 I CB 1.940 39.543 38.000 -0.663 0.000 1.341 464 I HN 0.397 nan 8.210 nan 0.000 0.455 465 T N 3.694 118.198 114.554 -0.082 0.000 2.893 465 T HA 0.620 4.965 4.350 -0.008 0.000 0.291 465 T C 0.582 175.293 174.700 0.019 0.000 1.028 465 T CA -0.143 61.949 62.100 -0.014 0.000 0.995 465 T CB 1.735 70.602 68.868 -0.003 0.000 1.051 465 T HN 0.967 nan 8.240 nan 0.000 0.470 466 G N 1.104 109.927 108.800 0.039 0.000 2.159 466 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.227 466 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.227 466 G C 0.166 175.104 174.900 0.062 0.000 0.986 466 G CA -0.284 44.843 45.100 0.046 0.000 0.651 466 G HN 0.791 nan 8.290 nan 0.000 0.523 467 V N 1.414 121.380 119.914 0.087 0.000 2.540 467 V HA 0.380 4.495 4.120 -0.008 0.000 0.297 467 V C 0.626 176.760 176.094 0.067 0.000 1.024 467 V CA 1.038 63.398 62.300 0.100 0.000 1.105 467 V CB 1.576 33.493 31.823 0.157 0.000 0.938 467 V HN 0.520 nan 8.190 nan 0.000 0.482 468 Q N 4.627 124.457 119.800 0.050 0.000 2.269 468 Q HA 0.357 4.692 4.340 -0.008 0.000 0.263 468 Q C -1.664 174.350 176.000 0.024 0.000 0.983 468 Q CA -0.934 54.891 55.803 0.035 0.000 0.777 468 Q CB 1.762 30.520 28.738 0.033 0.000 1.273 468 Q HN 0.573 nan 8.270 nan 0.000 0.440 469 L N 6.215 127.449 121.223 0.018 0.000 2.455 469 L HA 0.174 4.510 4.340 -0.008 0.000 0.272 469 L C -1.438 175.436 176.870 0.008 0.000 1.174 469 L CA -0.719 54.126 54.840 0.008 0.000 0.869 469 L CB -0.027 42.034 42.059 0.004 0.000 1.130 469 L HN 0.581 nan 8.230 nan 0.000 0.474 470 P HA -0.208 nan 4.420 nan 0.000 0.214 470 P C -0.512 176.791 177.300 0.005 0.000 1.164 470 P CA 1.250 64.353 63.100 0.005 0.000 0.942 470 P CB 0.206 31.907 31.700 0.001 0.000 0.791 471 E N -3.805 116.397 120.200 0.003 0.000 3.448 471 E HA 0.242 4.588 4.350 -0.008 0.000 0.323 471 E C -0.013 176.587 176.600 0.001 0.000 1.133 471 E CA 0.456 56.857 56.400 0.003 0.000 0.622 471 E CB -0.402 29.300 29.700 0.003 0.000 1.163 471 E HN 0.384 nan 8.360 nan 0.000 0.510 472 G N 2.372 111.172 108.800 0.001 0.000 2.195 472 G HA2 -0.261 3.695 3.960 -0.008 0.000 0.246 472 G HA3 -0.261 3.695 3.960 -0.008 0.000 0.246 472 G C 0.213 175.111 174.900 -0.003 0.000 0.984 472 G CA 0.167 45.266 45.100 -0.001 0.000 0.633 472 G HN 0.320 nan 8.290 nan 0.000 0.525 473 Q N 0.322 120.120 119.800 -0.004 0.000 2.259 473 Q HA 0.425 4.760 4.340 -0.008 0.000 0.249 473 Q C 0.162 176.158 176.000 -0.007 0.000 0.914 473 Q CA -0.368 55.431 55.803 -0.008 0.000 0.904 473 Q CB 1.427 30.159 28.738 -0.010 0.000 1.213 473 Q HN 0.199 nan 8.270 nan 0.000 0.428 474 D N 0.145 120.539 120.400 -0.011 0.000 2.355 474 D HA 0.011 4.647 4.640 -0.008 0.000 0.206 474 D C 0.464 176.755 176.300 -0.015 0.000 1.010 474 D CA 0.653 54.648 54.000 -0.010 0.000 0.875 474 D CB 0.633 41.428 40.800 -0.009 0.000 0.966 474 D HN 0.509 nan 8.370 nan 0.000 0.512 475 S N -1.194 114.492 115.700 -0.024 0.000 2.685 475 S HA 0.686 5.151 4.470 -0.008 0.000 0.282 475 S C -1.046 173.526 174.600 -0.045 0.000 1.159 475 S CA -0.825 57.352 58.200 -0.039 0.000 0.833 475 S CB 2.754 65.924 63.200 -0.050 0.000 1.151 475 S HN -0.144 nan 8.310 nan 0.000 0.485 476 V N 1.741 121.615 119.914 -0.066 0.000 2.777 476 V HA 0.652 4.767 4.120 -0.008 0.000 0.306 476 V C -2.600 173.428 176.094 -0.110 0.000 1.112 476 V CA -1.212 61.047 62.300 -0.067 0.000 0.917 476 V CB 1.283 33.081 31.823 -0.041 0.000 1.018 476 V HN 1.119 nan 8.190 nan 0.000 0.426 477 P HA 0.559 4.975 4.420 -0.008 0.000 0.287 477 P C -0.994 176.205 177.300 -0.168 0.000 1.294 477 P CA -0.234 62.773 63.100 -0.155 0.000 0.776 477 P CB 1.172 32.795 31.700 -0.129 0.000 0.889 478 V N 0.039 119.820 119.914 -0.221 0.000 2.398 478 V HA 0.449 4.564 4.120 -0.008 0.000 0.286 478 V C -0.168 175.726 176.094 -0.334 0.000 1.026 478 V CA -0.968 61.191 62.300 -0.235 0.000 0.868 478 V CB 1.666 33.421 31.823 -0.113 0.000 0.982 478 V HN 0.344 nan 8.190 nan 0.000 0.443 479 K N 5.342 125.430 120.400 -0.520 0.000 2.316 479 K HA 0.528 4.844 4.320 -0.008 0.000 0.289 479 K C -0.807 175.484 176.600 -0.515 0.000 1.070 479 K CA -0.184 55.767 56.287 -0.559 0.000 0.928 479 K CB 1.567 33.642 32.500 -0.708 0.000 1.039 479 K HN 0.654 nan 8.250 nan 0.000 0.480 480 L N 2.132 123.168 121.223 -0.312 0.000 2.375 480 L HA 0.381 4.716 4.340 -0.008 0.000 0.268 480 L C 0.483 177.251 176.870 -0.171 0.000 1.058 480 L CA -0.467 54.245 54.840 -0.213 0.000 0.803 480 L CB 0.883 42.829 42.059 -0.188 0.000 1.212 480 L HN 0.427 nan 8.230 nan 0.000 0.451 481 K N 2.856 123.185 120.400 -0.118 0.000 2.624 481 K HA 0.419 4.735 4.320 -0.008 0.000 0.200 481 K C -1.319 175.217 176.600 -0.106 0.000 1.036 481 K CA -0.407 55.833 56.287 -0.079 0.000 1.029 481 K CB 0.425 32.925 32.500 -0.000 0.000 1.317 481 K HN 0.479 nan 8.250 nan 0.000 0.555 482 L N 2.878 123.996 121.223 -0.175 0.000 2.380 482 L HA 0.397 4.732 4.340 -0.008 0.000 0.273 482 L C 0.128 177.042 176.870 0.074 0.000 1.138 482 L CA -0.401 54.317 54.840 -0.203 0.000 0.832 482 L CB 0.472 42.176 42.059 -0.593 0.000 1.124 482 L HN 0.423 nan 8.230 nan 0.000 0.454 483 R N 2.340 122.943 120.500 0.172 0.000 2.533 483 R HA 0.369 4.704 4.340 -0.008 0.000 0.288 483 R C -1.596 174.705 176.300 0.001 0.000 1.039 483 R CA -0.377 55.804 56.100 0.135 0.000 0.909 483 R CB 1.456 31.787 30.300 0.051 0.000 1.195 483 R HN 0.722 nan 8.270 nan 0.000 0.438 484 C N 5.973 125.040 119.300 -0.388 0.000 2.256 484 C HA 0.449 4.905 4.460 -0.008 0.000 0.333 484 C C -0.056 174.776 174.990 -0.263 0.000 1.183 484 C CA -0.434 58.226 59.018 -0.597 0.000 1.692 484 C CB -1.033 26.017 27.740 -1.149 0.000 2.274 484 C HN 0.945 nan 8.230 nan 0.000 0.509 485 D N 5.973 126.274 120.400 -0.164 0.000 2.447 485 D HA 0.261 4.896 4.640 -0.008 0.000 0.265 485 D C -2.139 174.201 176.300 0.067 0.000 1.250 485 D CA -1.839 52.139 54.000 -0.037 0.000 1.046 485 D CB 0.023 40.814 40.800 -0.015 0.000 1.095 485 D HN 0.235 nan 8.370 nan 0.000 0.555 486 P HA 0.081 nan 4.420 nan 0.000 0.242 486 P C 0.368 177.814 177.300 0.243 0.000 1.197 486 P CA 0.704 63.901 63.100 0.161 0.000 0.765 486 P CB 0.164 31.927 31.700 0.106 0.000 0.936 487 S N -1.898 113.873 115.700 0.118 0.000 2.540 487 S HA 0.364 4.830 4.470 -0.008 0.000 0.218 487 S C 1.613 176.190 174.600 -0.037 0.000 0.977 487 S CA 0.407 58.648 58.200 0.069 0.000 0.918 487 S CB -0.058 63.113 63.200 -0.049 0.000 0.806 487 S HN 0.295 nan 8.310 nan 0.000 0.496 488 G N 1.433 110.102 108.800 -0.218 0.000 2.176 488 G HA2 -0.195 3.761 3.960 -0.008 0.000 0.232 488 G HA3 -0.195 3.761 3.960 -0.008 0.000 0.232 488 G C -0.053 174.515 174.900 -0.552 0.000 0.986 488 G CA -0.432 44.156 45.100 -0.853 0.000 0.643 488 G HN 0.428 nan 8.290 nan 0.000 0.522 489 L N 1.267 122.305 121.223 -0.308 0.000 2.331 489 L HA 0.462 4.797 4.340 -0.008 0.000 0.278 489 L C 0.441 177.259 176.870 -0.086 0.000 1.106 489 L CA -0.787 53.971 54.840 -0.137 0.000 0.824 489 L CB 0.589 42.532 42.059 -0.192 0.000 1.142 489 L HN 0.154 nan 8.230 nan 0.000 0.443 490 H N 1.080 120.292 119.070 0.238 0.000 2.846 490 H HA 0.285 4.837 4.556 -0.008 0.000 0.278 490 H C 0.426 176.072 175.328 0.530 0.000 1.117 490 H CA -0.144 56.108 56.048 0.342 0.000 1.406 490 H CB 0.803 30.786 29.762 0.367 0.000 1.445 490 H HN 0.629 nan 8.280 nan 0.000 0.469 491 T N 0.658 115.514 114.554 0.502 0.000 2.883 491 T HA 0.663 5.009 4.350 -0.008 0.000 0.284 491 T C -0.249 174.502 174.700 0.086 0.000 1.041 491 T CA -0.982 61.382 62.100 0.441 0.000 1.007 491 T CB 1.333 70.375 68.868 0.290 0.000 1.220 491 T HN 0.384 nan 8.240 nan 0.000 0.552 492 I N 1.271 121.717 120.570 -0.207 0.000 2.468 492 I HA 0.332 4.498 4.170 -0.008 0.000 0.284 492 I C 0.929 176.952 176.117 -0.157 0.000 1.038 492 I CA -0.510 60.553 61.300 -0.395 0.000 1.083 492 I CB 2.006 39.462 38.000 -0.906 0.000 1.223 492 I HN 0.893 nan 8.210 nan 0.000 0.443 493 E N 5.029 125.186 120.200 -0.072 0.000 2.447 493 E HA 0.097 4.443 4.350 -0.008 0.000 0.195 493 E C 0.065 176.669 176.600 0.007 0.000 1.028 493 E CA 0.562 56.959 56.400 -0.004 0.000 0.876 493 E CB 0.836 30.544 29.700 0.014 0.000 0.885 493 E HN 0.658 nan 8.360 nan 0.000 0.500 494 E N -1.007 119.190 120.200 -0.004 0.000 2.857 494 E HA 0.371 4.716 4.350 -0.008 0.000 0.309 494 E C -2.154 174.491 176.600 0.075 0.000 1.113 494 E CA -0.268 56.165 56.400 0.055 0.000 0.906 494 E CB 1.175 30.930 29.700 0.092 0.000 1.191 494 E HN 0.055 nan 8.360 nan 0.000 0.449 495 A N 3.332 126.223 122.820 0.119 0.000 2.459 495 A HA 0.753 5.068 4.320 -0.008 0.000 0.296 495 A C -1.918 175.767 177.584 0.169 0.000 1.039 495 A CA -0.563 51.511 52.037 0.061 0.000 0.698 495 A CB 0.689 19.684 19.000 -0.008 0.000 1.261 495 A HN 0.604 nan 8.150 nan 0.000 0.405 496 Y N -0.655 119.644 120.300 -0.001 0.000 2.571 496 Y HA 0.769 5.315 4.550 -0.008 0.000 0.341 496 Y C 0.147 176.048 175.900 0.002 0.000 1.076 496 Y CA -0.724 57.377 58.100 0.003 0.000 1.029 496 Y CB 0.798 39.254 38.460 -0.007 0.000 1.308 496 Y HN 0.670 nan 8.280 nan 0.000 0.461 497 T N 1.701 116.315 114.554 0.100 0.000 2.904 497 T HA 0.652 4.998 4.350 -0.008 0.000 0.290 497 T C -0.108 174.647 174.700 0.092 0.000 1.018 497 T CA -0.466 61.653 62.100 0.032 0.000 1.075 497 T CB 0.997 69.890 68.868 0.042 0.000 0.986 497 T HN 0.881 nan 8.240 nan 0.000 0.523 498 I N -1.307 119.278 120.570 0.024 0.000 2.892 498 I HA 0.872 5.037 4.170 -0.008 0.000 0.306 498 I C -0.823 175.304 176.117 0.017 0.000 1.078 498 I CA -1.323 60.007 61.300 0.050 0.000 1.032 498 I CB 2.419 40.436 38.000 0.028 0.000 1.229 498 I HN 0.961 nan 8.210 nan 0.000 0.435 499 E N 1.694 121.907 120.200 0.022 0.000 2.372 499 E HA 0.441 4.786 4.350 -0.008 0.000 0.279 499 E C -1.990 174.615 176.600 0.009 0.000 0.946 499 E CA -0.906 55.499 56.400 0.009 0.000 0.769 499 E CB 1.794 31.501 29.700 0.012 0.000 1.230 499 E HN 0.523 nan 8.360 nan 0.000 0.442 500 D N 2.295 122.696 120.400 0.002 0.000 2.255 500 D HA 0.498 5.133 4.640 -0.008 0.000 0.249 500 D C 0.037 176.340 176.300 0.004 0.000 1.078 500 D CA -0.042 53.960 54.000 0.002 0.000 0.896 500 D CB 1.063 41.862 40.800 -0.002 0.000 1.194 500 D HN 0.544 nan 8.370 nan 0.000 0.429 501 I N -3.015 117.558 120.570 0.006 0.000 2.994 501 I HA 0.490 4.656 4.170 -0.008 0.000 0.306 501 I C -0.875 175.247 176.117 0.009 0.000 1.195 501 I CA -1.047 60.257 61.300 0.007 0.000 1.001 501 I CB 2.482 40.487 38.000 0.008 0.000 1.244 501 I HN -0.002 nan 8.210 nan 0.000 0.437 502 E N 3.212 123.418 120.200 0.010 0.000 2.109 502 E HA 0.409 4.755 4.350 -0.008 0.000 0.278 502 E C -1.145 175.467 176.600 0.019 0.000 0.954 502 E CA -0.752 55.657 56.400 0.014 0.000 0.779 502 E CB 2.777 32.485 29.700 0.013 0.000 1.093 502 E HN 0.403 nan 8.360 nan 0.000 0.401 503 V N 4.106 124.034 119.914 0.023 0.000 2.257 503 V HA 0.049 4.165 4.120 -0.008 0.000 0.269 503 V C 0.235 176.357 176.094 0.045 0.000 1.040 503 V CA -0.488 61.829 62.300 0.029 0.000 0.813 503 V CB 0.517 32.352 31.823 0.021 0.000 1.065 503 V HN 0.607 nan 8.190 nan 0.000 0.457 504 E N 3.960 124.198 120.200 0.063 0.000 2.493 504 E HA 0.064 4.410 4.350 -0.008 0.000 0.255 504 E C -0.165 176.514 176.600 0.131 0.000 0.999 504 E CA 0.425 56.891 56.400 0.111 0.000 0.934 504 E CB 0.740 30.519 29.700 0.132 0.000 0.940 504 E HN 0.659 nan 8.360 nan 0.000 0.473 505 E N 4.050 124.310 120.200 0.100 0.000 2.227 505 E HA 0.332 4.678 4.350 -0.008 0.000 0.268 505 E C -2.435 174.120 176.600 -0.075 0.000 0.907 505 E CA -2.269 54.147 56.400 0.027 0.000 0.786 505 E CB 1.653 31.349 29.700 -0.006 0.000 1.191 505 E HN 0.241 nan 8.360 nan 0.000 0.411 506 P HA 0.179 nan 4.420 nan 0.000 0.278 506 P C -0.694 176.403 177.300 -0.338 0.000 1.238 506 P CA -0.112 62.602 63.100 -0.645 0.000 0.794 506 P CB 0.679 31.988 31.700 -0.651 0.000 0.955 507 I N 4.304 124.685 120.570 -0.316 0.000 2.336 507 I HA 0.210 4.376 4.170 -0.008 0.000 0.292 507 I C -1.421 174.613 176.117 -0.139 0.000 0.991 507 I CA -2.215 58.991 61.300 -0.158 0.000 1.227 507 I CB 1.785 39.733 38.000 -0.088 0.000 1.366 507 I HN 0.313 nan 8.210 nan 0.000 0.466 508 P HA -0.106 nan 4.420 nan 0.000 0.202 508 P C 0.321 177.585 177.300 -0.060 0.000 1.189 508 P CA 0.319 63.372 63.100 -0.079 0.000 0.921 508 P CB 0.162 31.828 31.700 -0.057 0.000 0.756 509 L N -0.897 120.301 121.223 -0.042 0.000 3.795 509 L HA -0.116 4.220 4.340 -0.008 0.000 0.489 509 L C -1.989 174.866 176.870 -0.025 0.000 1.259 509 L CA 0.386 55.208 54.840 -0.029 0.000 0.765 509 L CB -1.940 40.105 42.059 -0.023 0.000 1.519 509 L HN 0.201 nan 8.230 nan 0.000 0.842 510 P HA 0.187 nan 4.420 nan 0.000 0.259 510 P C 0.894 178.185 177.300 -0.015 0.000 1.530 510 P CA -0.051 63.037 63.100 -0.021 0.000 1.022 510 P CB 0.584 32.270 31.700 -0.023 0.000 1.514 511 E N 0.463 120.655 120.200 -0.014 0.000 2.022 511 E HA -0.003 4.343 4.350 -0.008 0.000 0.190 511 E C 0.204 176.799 176.600 -0.008 0.000 0.973 511 E CA 0.994 57.388 56.400 -0.011 0.000 0.816 511 E CB -0.823 28.871 29.700 -0.010 0.000 0.781 511 E HN 0.300 nan 8.360 nan 0.000 0.456 512 D N 0.206 120.601 120.400 -0.007 0.000 2.361 512 D HA 0.310 4.946 4.640 -0.008 0.000 0.239 512 D C -0.410 175.887 176.300 -0.006 0.000 1.200 512 D CA 0.259 54.256 54.000 -0.005 0.000 0.915 512 D CB 0.594 41.391 40.800 -0.004 0.000 1.170 512 D HN 0.136 nan 8.370 nan 0.000 0.444 513 A N 1.431 124.249 122.820 -0.004 0.000 3.159 513 A HA 0.353 4.668 4.320 -0.008 0.000 0.330 513 A C -2.280 175.304 177.584 -0.001 0.000 1.032 513 A CA -1.062 50.973 52.037 -0.003 0.000 0.841 513 A CB 0.248 19.246 19.000 -0.003 0.000 1.093 513 A HN 0.339 nan 8.150 nan 0.000 0.478 514 P HA 0.220 nan 4.420 nan 0.000 0.237 514 P C -0.179 177.124 177.300 0.004 0.000 1.788 514 P CA 0.125 63.226 63.100 0.002 0.000 1.061 514 P CB 0.246 31.948 31.700 0.003 0.000 1.967 515 E N 0.506 120.708 120.200 0.003 0.000 3.253 515 E HA -0.253 4.092 4.350 -0.008 0.000 0.284 515 E C 0.256 176.860 176.600 0.006 0.000 0.958 515 E CA 1.535 57.937 56.400 0.004 0.000 0.917 515 E CB -1.768 27.935 29.700 0.005 0.000 1.466 515 E HN 0.794 nan 8.360 nan 0.000 0.455 516 D N -1.084 119.320 120.400 0.005 0.000 4.044 516 D HA -0.117 4.519 4.640 -0.008 0.000 0.242 516 D C -0.566 175.741 176.300 0.012 0.000 1.076 516 D CA 1.318 55.322 54.000 0.007 0.000 1.171 516 D CB -1.014 39.790 40.800 0.006 0.000 0.866 516 D HN 0.646 nan 8.370 nan 0.000 0.413 517 A N 3.160 125.988 122.820 0.014 0.000 2.517 517 A HA 0.547 4.863 4.320 -0.008 0.000 0.296 517 A C 0.249 177.848 177.584 0.024 0.000 0.983 517 A CA 0.689 52.739 52.037 0.022 0.000 0.634 517 A CB 0.599 19.610 19.000 0.019 0.000 1.341 517 A HN 1.221 nan 8.150 nan 0.000 0.438 518 E N -1.072 119.150 120.200 0.036 0.000 2.613 518 E HA -0.138 4.207 4.350 -0.008 0.000 0.307 518 E C -0.379 176.252 176.600 0.053 0.000 0.978 518 E CA 1.268 57.692 56.400 0.040 0.000 0.929 518 E CB -1.584 28.131 29.700 0.025 0.000 1.402 518 E HN 1.069 nan 8.360 nan 0.000 0.399 519 Q N 1.544 121.394 119.800 0.084 0.000 2.307 519 Q HA 0.227 4.563 4.340 -0.008 0.000 0.261 519 Q C -0.566 175.564 176.000 0.217 0.000 1.051 519 Q CA 0.462 56.327 55.803 0.104 0.000 0.911 519 Q CB 0.672 29.496 28.738 0.145 0.000 1.227 519 Q HN 0.376 nan 8.270 nan 0.000 0.418 520 E N 3.181 123.444 120.200 0.105 0.000 2.214 520 E HA 0.438 4.783 4.350 -0.008 0.000 0.274 520 E C -0.838 175.843 176.600 0.135 0.000 0.977 520 E CA -0.569 55.948 56.400 0.194 0.000 0.827 520 E CB 1.032 30.782 29.700 0.084 0.000 1.130 520 E HN 0.402 nan 8.360 nan 0.000 0.394 521 F N 0.882 120.831 119.950 -0.002 0.000 2.577 521 F HA 0.442 4.964 4.527 -0.008 0.000 0.318 521 F C 0.151 175.949 175.800 -0.003 0.000 1.065 521 F CA -0.933 57.065 58.000 -0.002 0.000 0.929 521 F CB 1.712 40.710 39.000 -0.002 0.000 1.237 521 F HN 0.127 nan 8.300 nan 0.000 0.468 522 K N 1.767 122.265 120.400 0.163 0.000 2.345 522 K HA 0.440 4.755 4.320 -0.008 0.000 0.255 522 K C -0.999 175.651 176.600 0.084 0.000 0.934 522 K CA -0.846 55.496 56.287 0.091 0.000 0.801 522 K CB 1.486 34.011 32.500 0.042 0.000 1.137 522 K HN 0.551 nan 8.250 nan 0.000 0.424 523 K N 1.933 122.371 120.400 0.063 0.000 2.350 523 K HA 0.236 4.552 4.320 -0.008 0.000 0.279 523 K C -0.723 175.896 176.600 0.032 0.000 1.027 523 K CA -0.432 55.883 56.287 0.046 0.000 0.969 523 K CB 1.124 33.642 32.500 0.031 0.000 0.954 523 K HN 0.144 nan 8.250 nan 0.000 0.474 524 V N 2.472 122.403 119.914 0.028 0.000 2.577 524 V HA 0.168 4.283 4.120 -0.008 0.000 0.303 524 V C -0.228 175.874 176.094 0.014 0.000 1.042 524 V CA -1.034 61.277 62.300 0.018 0.000 0.872 524 V CB 1.978 33.810 31.823 0.016 0.000 0.998 524 V HN 0.926 nan 8.190 nan 0.000 0.423 525 T N 2.098 116.657 114.554 0.009 0.000 2.749 525 T HA 0.558 4.903 4.350 -0.008 0.000 0.295 525 T C -0.405 174.298 174.700 0.005 0.000 0.936 525 T CA -0.778 61.326 62.100 0.006 0.000 1.060 525 T CB 0.945 69.814 68.868 0.003 0.000 0.904 525 T HN 0.341 nan 8.240 nan 0.000 0.500 526 K N 2.599 123.002 120.400 0.006 0.000 2.413 526 K HA 0.406 4.722 4.320 -0.008 0.000 0.257 526 K C -0.067 176.538 176.600 0.007 0.000 0.946 526 K CA -0.532 55.758 56.287 0.006 0.000 0.823 526 K CB 1.957 34.461 32.500 0.007 0.000 1.109 526 K HN 0.828 nan 8.250 nan 0.000 0.427 527 T N 1.724 116.282 114.554 0.007 0.000 2.817 527 T HA 0.508 4.853 4.350 -0.008 0.000 0.293 527 T C -0.446 174.267 174.700 0.021 0.000 0.964 527 T CA -0.334 61.773 62.100 0.011 0.000 1.085 527 T CB 0.285 69.157 68.868 0.006 0.000 0.921 527 T HN 0.168 nan 8.240 nan 0.000 0.502 528 V N 5.349 125.280 119.914 0.029 0.000 2.971 528 V HA 0.465 4.580 4.120 -0.008 0.000 0.309 528 V C 0.023 176.152 176.094 0.060 0.000 1.130 528 V CA -1.348 60.972 62.300 0.033 0.000 0.964 528 V CB 2.247 34.081 31.823 0.018 0.000 1.029 528 V HN 0.941 nan 8.190 nan 0.000 0.427 529 K N 2.650 123.087 120.400 0.062 0.000 2.489 529 K HA 0.080 4.395 4.320 -0.008 0.000 0.278 529 K C 0.574 177.218 176.600 0.073 0.000 1.000 529 K CA 0.295 56.643 56.287 0.101 0.000 1.012 529 K CB 0.661 33.142 32.500 -0.032 0.000 0.903 529 K HN 0.793 nan 8.250 nan 0.000 0.485 530 K N 2.850 123.312 120.400 0.102 0.000 2.183 530 K HA 0.037 4.353 4.320 -0.008 0.000 0.218 530 K C -0.397 176.239 176.600 0.059 0.000 1.025 530 K CA 0.298 56.623 56.287 0.063 0.000 0.944 530 K CB 0.338 32.870 32.500 0.053 0.000 0.936 530 K HN 0.573 nan 8.250 nan 0.000 0.460 531 D N 1.269 121.717 120.400 0.079 0.000 2.350 531 D HA 0.222 4.857 4.640 -0.008 0.000 0.245 531 D C -1.305 175.059 176.300 0.107 0.000 1.036 531 D CA -0.395 53.647 54.000 0.070 0.000 0.848 531 D CB 1.758 42.593 40.800 0.058 0.000 1.307 531 D HN 0.185 nan 8.370 nan 0.000 0.469 532 D N 1.489 121.936 120.400 0.078 0.000 2.312 532 D HA 0.256 4.891 4.640 -0.008 0.000 0.252 532 D C 0.167 176.514 176.300 0.079 0.000 1.150 532 D CA -0.117 53.939 54.000 0.094 0.000 0.870 532 D CB 1.387 42.213 40.800 0.043 0.000 1.153 532 D HN 0.203 nan 8.370 nan 0.000 0.457 533 L N 1.229 122.507 121.223 0.092 0.000 2.387 533 L HA 0.422 4.757 4.340 -0.008 0.000 0.266 533 L C 0.751 177.642 176.870 0.034 0.000 1.059 533 L CA -0.726 54.149 54.840 0.058 0.000 0.801 533 L CB 1.131 43.225 42.059 0.059 0.000 1.223 533 L HN 0.126 nan 8.230 nan 0.000 0.456 534 T N 1.968 116.531 114.554 0.014 0.000 2.794 534 T HA 0.581 4.927 4.350 -0.008 0.000 0.280 534 T C -0.149 174.544 174.700 -0.012 0.000 0.987 534 T CA -0.249 61.856 62.100 0.008 0.000 0.993 534 T CB 0.996 69.872 68.868 0.014 0.000 0.939 534 T HN 0.261 nan 8.240 nan 0.000 0.449 535 I N 3.671 124.243 120.570 0.004 0.000 2.330 535 I HA 0.373 4.539 4.170 -0.008 0.000 0.289 535 I C 0.084 176.216 176.117 0.026 0.000 1.001 535 I CA -1.202 60.104 61.300 0.010 0.000 1.193 535 I CB 1.428 39.444 38.000 0.026 0.000 1.345 535 I HN 0.370 nan 8.210 nan 0.000 0.461 536 V N 3.451 123.354 119.914 -0.018 0.000 2.370 536 V HA 0.812 4.928 4.120 -0.008 0.000 0.279 536 V C 0.380 176.313 176.094 -0.268 0.000 1.029 536 V CA -0.555 61.694 62.300 -0.085 0.000 0.870 536 V CB 1.045 32.833 31.823 -0.059 0.000 0.984 536 V HN 0.756 nan 8.190 nan 0.000 0.451 537 A N 4.441 127.162 122.820 -0.165 0.000 2.310 537 A HA 0.761 5.076 4.320 -0.008 0.000 0.299 537 A C -0.335 176.988 177.584 -0.435 0.000 1.147 537 A CA -0.490 51.386 52.037 -0.269 0.000 0.818 537 A CB 0.324 19.361 19.000 0.062 0.000 1.096 537 A HN 0.995 nan 8.150 nan 0.000 0.495 538 H N 1.933 120.735 119.070 -0.447 0.000 2.866 538 H HA 0.464 5.016 4.556 -0.007 0.000 0.287 538 H C -0.023 174.970 175.328 -0.558 0.000 1.106 538 H CA -0.095 55.711 56.048 -0.404 0.000 1.396 538 H CB 0.780 30.326 29.762 -0.359 0.000 1.469 538 H HN 0.822 nan 8.280 nan 0.000 0.500 539 T N -2.207 112.122 114.554 -0.374 0.000 2.858 539 T HA 0.315 4.660 4.350 -0.008 0.000 0.285 539 T C 0.995 175.340 174.700 -0.591 0.000 1.052 539 T CA -0.727 61.014 62.100 -0.598 0.000 1.009 539 T CB 0.791 69.296 68.868 -0.606 0.000 1.241 539 T HN 0.027 nan 8.240 nan 0.000 0.542 540 F N 1.370 120.916 119.950 -0.674 0.000 2.451 540 F HA 0.232 4.754 4.527 -0.008 0.000 0.299 540 F C 2.142 177.736 175.800 -0.344 0.000 1.101 540 F CA 0.488 58.222 58.000 -0.445 0.000 1.436 540 F CB -0.999 37.807 39.000 -0.324 0.000 1.074 540 F HN 0.841 nan 8.300 nan 0.000 0.553 541 G N 0.706 109.294 108.800 -0.352 0.000 2.630 541 G HA2 0.249 4.204 3.960 -0.008 0.000 0.236 541 G HA3 0.249 4.204 3.960 -0.008 0.000 0.236 541 G C -0.202 174.718 174.900 0.032 0.000 1.248 541 G CA -0.528 44.596 45.100 0.040 0.000 0.844 541 G HN 0.097 nan 8.290 nan 0.000 0.588 542 L N 1.049 122.322 121.223 0.083 0.000 2.379 542 L HA 0.283 4.619 4.340 -0.008 0.000 0.269 542 L C 0.256 177.155 176.870 0.049 0.000 1.084 542 L CA -1.060 53.815 54.840 0.059 0.000 0.802 542 L CB 1.183 43.286 42.059 0.073 0.000 1.175 542 L HN 0.587 nan 8.230 nan 0.000 0.448 543 D N 1.395 121.815 120.400 0.033 0.000 2.339 543 D HA 0.088 4.724 4.640 -0.008 0.000 0.245 543 D C 0.809 177.133 176.300 0.039 0.000 1.115 543 D CA -0.263 53.756 54.000 0.032 0.000 0.917 543 D CB 1.382 42.191 40.800 0.015 0.000 1.192 543 D HN 0.591 nan 8.370 nan 0.000 0.428 544 A N 1.751 124.595 122.820 0.040 0.000 1.997 544 A HA -0.278 4.037 4.320 -0.008 0.000 0.221 544 A C 2.034 179.641 177.584 0.037 0.000 1.172 544 A CA 1.768 53.830 52.037 0.041 0.000 0.645 544 A CB -0.576 18.448 19.000 0.039 0.000 0.813 544 A HN 0.683 nan 8.150 nan 0.000 0.454 545 K N -0.471 119.948 120.400 0.031 0.000 1.967 545 K HA -0.174 4.142 4.320 -0.008 0.000 0.212 545 K C 2.156 178.776 176.600 0.033 0.000 1.044 545 K CA 1.722 58.026 56.287 0.028 0.000 0.942 545 K CB -0.210 32.302 32.500 0.020 0.000 0.726 545 K HN 0.262 nan 8.250 nan 0.000 0.440 546 K N 1.071 121.490 120.400 0.032 0.000 2.280 546 K HA -0.123 4.192 4.320 -0.008 0.000 0.202 546 K C 1.884 178.515 176.600 0.050 0.000 1.047 546 K CA 0.807 57.118 56.287 0.039 0.000 0.942 546 K CB -0.228 32.293 32.500 0.036 0.000 0.739 546 K HN 0.136 nan 8.250 nan 0.000 0.457 547 L N 0.863 122.116 121.223 0.051 0.000 1.993 547 L HA -0.097 4.238 4.340 -0.008 0.000 0.206 547 L C 1.659 178.564 176.870 0.057 0.000 1.074 547 L CA 1.660 56.535 54.840 0.058 0.000 0.746 547 L CB -0.681 41.413 42.059 0.059 0.000 0.896 547 L HN 0.267 nan 8.230 nan 0.000 0.435 548 N N -0.211 118.519 118.700 0.050 0.000 2.184 548 N HA -0.251 4.485 4.740 -0.008 0.000 0.190 548 N C 1.633 177.175 175.510 0.052 0.000 1.011 548 N CA 1.653 54.732 53.050 0.048 0.000 0.867 548 N CB -0.181 38.331 38.487 0.041 0.000 0.993 548 N HN 0.544 nan 8.380 nan 0.000 0.433 549 E N 0.977 121.208 120.200 0.053 0.000 2.007 549 E HA -0.062 4.284 4.350 -0.008 0.000 0.194 549 E C 2.194 178.838 176.600 0.074 0.000 0.999 549 E CA 0.602 57.037 56.400 0.058 0.000 0.811 549 E CB -0.168 29.564 29.700 0.053 0.000 0.762 549 E HN 0.235 nan 8.360 nan 0.000 0.450 550 L N 1.008 122.279 121.223 0.079 0.000 2.137 550 L HA -0.234 4.101 4.340 -0.008 0.000 0.213 550 L C 2.399 179.324 176.870 0.092 0.000 1.085 550 L CA 1.016 55.914 54.840 0.097 0.000 0.760 550 L CB -0.501 41.615 42.059 0.095 0.000 0.893 550 L HN 0.278 nan 8.230 nan 0.000 0.434 551 I N -0.850 119.765 120.570 0.076 0.000 2.546 551 I HA -0.220 3.946 4.170 -0.008 0.000 0.255 551 I C 2.353 178.511 176.117 0.067 0.000 1.163 551 I CA 1.013 62.353 61.300 0.067 0.000 1.457 551 I CB -0.193 37.842 38.000 0.057 0.000 1.092 551 I HN 0.321 nan 8.210 nan 0.000 0.434 552 E N 1.015 121.257 120.200 0.071 0.000 2.170 552 E HA -0.130 4.215 4.350 -0.008 0.000 0.191 552 E C 2.043 178.696 176.600 0.088 0.000 0.981 552 E CA 0.484 56.926 56.400 0.070 0.000 0.830 552 E CB 0.320 30.058 29.700 0.063 0.000 0.775 552 E HN 0.342 nan 8.360 nan 0.000 0.470 553 K N 0.616 121.082 120.400 0.110 0.000 2.001 553 K HA -0.190 4.125 4.320 -0.008 0.000 0.208 553 K C 2.069 178.749 176.600 0.134 0.000 1.048 553 K CA 1.432 57.810 56.287 0.151 0.000 0.932 553 K CB -0.023 32.599 32.500 0.203 0.000 0.715 553 K HN -0.085 nan 8.250 nan 0.000 0.437 554 E N 1.048 121.309 120.200 0.101 0.000 2.160 554 E HA -0.190 4.156 4.350 -0.008 0.000 0.195 554 E C 1.618 178.253 176.600 0.059 0.000 0.991 554 E CA 1.274 57.712 56.400 0.063 0.000 0.810 554 E CB -0.095 29.632 29.700 0.044 0.000 0.742 554 E HN 0.164 nan 8.360 nan 0.000 0.466 555 N N 0.325 119.064 118.700 0.064 0.000 2.166 555 N HA -0.132 4.604 4.740 -0.008 0.000 0.186 555 N C 1.418 176.965 175.510 0.062 0.000 1.019 555 N CA 1.315 54.397 53.050 0.055 0.000 0.856 555 N CB -0.030 38.488 38.487 0.051 0.000 0.993 555 N HN 0.368 nan 8.380 nan 0.000 0.426 556 E N -0.014 120.235 120.200 0.082 0.000 2.028 556 E HA -0.025 4.321 4.350 -0.008 0.000 0.190 556 E C 2.050 178.715 176.600 0.109 0.000 0.984 556 E CA 0.726 57.181 56.400 0.093 0.000 0.800 556 E CB -0.072 29.694 29.700 0.111 0.000 0.758 556 E HN 0.287 nan 8.360 nan 0.000 0.448 557 M N 0.459 120.140 119.600 0.136 0.000 2.149 557 M HA -0.159 4.316 4.480 -0.008 0.000 0.261 557 M C 2.346 178.709 176.300 0.105 0.000 1.064 557 M CA 0.925 56.326 55.300 0.168 0.000 1.102 557 M CB -0.116 32.573 32.600 0.149 0.000 1.369 557 M HN 0.144 nan 8.290 nan 0.000 0.408 558 L N 0.439 121.699 121.223 0.062 0.000 2.044 558 L HA 0.009 4.344 4.340 -0.008 0.000 0.205 558 L C 2.359 179.250 176.870 0.035 0.000 1.075 558 L CA 2.021 56.880 54.840 0.032 0.000 0.747 558 L CB -0.788 41.282 42.059 0.019 0.000 0.903 558 L HN 0.161 nan 8.230 nan 0.000 0.435 559 A N -1.339 121.507 122.820 0.043 0.000 2.206 559 A HA -0.140 4.175 4.320 -0.008 0.000 0.211 559 A C 2.217 179.827 177.584 0.044 0.000 1.158 559 A CA 1.111 53.170 52.037 0.037 0.000 0.761 559 A CB -0.575 18.446 19.000 0.035 0.000 0.801 559 A HN 0.679 nan 8.150 nan 0.000 0.473 560 Q N -0.524 119.313 119.800 0.062 0.000 2.302 560 Q HA -0.113 4.223 4.340 -0.008 0.000 0.202 560 Q C 0.734 176.771 176.000 0.061 0.000 0.936 560 Q CA 1.052 56.892 55.803 0.062 0.000 0.886 560 Q CB 0.057 28.843 28.738 0.080 0.000 0.986 560 Q HN 0.535 nan 8.270 nan 0.000 0.487 561 D N 0.460 120.898 120.400 0.063 0.000 2.137 561 D HA -0.099 4.537 4.640 -0.008 0.000 0.202 561 D C 1.556 177.874 176.300 0.030 0.000 0.970 561 D CA 0.811 54.842 54.000 0.051 0.000 0.837 561 D CB 0.179 41.002 40.800 0.038 0.000 0.981 561 D HN 0.071 nan 8.370 nan 0.000 0.475 562 K N 0.466 120.878 120.400 0.021 0.000 2.283 562 K HA -0.035 4.281 4.320 -0.008 0.000 0.202 562 K C 2.014 178.618 176.600 0.007 0.000 1.048 562 K CA 0.086 56.377 56.287 0.007 0.000 0.948 562 K CB -0.199 32.302 32.500 0.001 0.000 0.742 562 K HN 0.161 nan 8.250 nan 0.000 0.458 563 L N 0.381 121.615 121.223 0.017 0.000 2.068 563 L HA -0.071 4.264 4.340 -0.008 0.000 0.204 563 L C 2.022 178.902 176.870 0.017 0.000 1.076 563 L CA 0.933 55.784 54.840 0.017 0.000 0.753 563 L CB -0.332 41.742 42.059 0.025 0.000 0.910 563 L HN -0.211 nan 8.230 nan 0.000 0.439 564 V N 0.008 119.938 119.914 0.027 0.000 2.636 564 V HA -0.334 3.781 4.120 -0.008 0.000 0.258 564 V C 2.389 178.489 176.094 0.010 0.000 1.092 564 V CA 1.740 64.059 62.300 0.031 0.000 1.110 564 V CB -1.209 30.645 31.823 0.052 0.000 0.685 564 V HN 0.583 nan 8.190 nan 0.000 0.481 565 A N -1.253 121.566 122.820 -0.001 0.000 2.108 565 A HA 0.066 4.382 4.320 -0.008 0.000 0.206 565 A C 2.116 179.674 177.584 -0.044 0.000 1.212 565 A CA 0.580 52.603 52.037 -0.023 0.000 0.843 565 A CB -0.133 18.857 19.000 -0.017 0.000 0.902 565 A HN 0.479 nan 8.150 nan 0.000 0.477 566 E N -0.384 119.796 120.200 -0.033 0.000 2.347 566 E HA -0.085 4.261 4.350 -0.008 0.000 0.196 566 E C 1.477 178.046 176.600 -0.051 0.000 1.008 566 E CA 1.230 57.605 56.400 -0.042 0.000 0.852 566 E CB 0.092 29.777 29.700 -0.025 0.000 0.783 566 E HN 0.522 nan 8.360 nan 0.000 0.505 567 T N 0.522 115.050 114.554 -0.044 0.000 2.866 567 T HA -0.120 4.225 4.350 -0.008 0.000 0.250 567 T C 1.469 176.066 174.700 -0.171 0.000 1.033 567 T CA 1.156 63.230 62.100 -0.043 0.000 1.145 567 T CB -0.050 68.831 68.868 0.020 0.000 0.866 567 T HN 0.403 nan 8.240 nan 0.000 0.434 568 E N 1.054 121.148 120.200 -0.176 0.000 2.472 568 E HA -0.127 4.219 4.350 -0.008 0.000 0.200 568 E C 0.939 177.400 176.600 -0.231 0.000 1.046 568 E CA 0.823 57.069 56.400 -0.256 0.000 0.871 568 E CB -0.110 29.481 29.700 -0.181 0.000 0.806 568 E HN 0.363 nan 8.360 nan 0.000 0.533 569 D N 1.374 121.669 120.400 -0.175 0.000 2.123 569 D HA -0.092 4.544 4.640 -0.008 0.000 0.200 569 D C 1.960 178.150 176.300 -0.183 0.000 0.976 569 D CA 0.768 54.677 54.000 -0.151 0.000 0.831 569 D CB -0.013 40.718 40.800 -0.117 0.000 0.974 569 D HN 0.199 nan 8.370 nan 0.000 0.469 570 R N 1.145 121.524 120.500 -0.202 0.000 2.073 570 R HA -0.027 4.308 4.340 -0.008 0.000 0.229 570 R C 2.101 178.265 176.300 -0.226 0.000 1.120 570 R CA 0.409 56.395 56.100 -0.189 0.000 0.967 570 R CB -0.774 29.471 30.300 -0.091 0.000 0.862 570 R HN 0.231 nan 8.270 nan 0.000 0.436 571 K N 1.004 121.083 120.400 -0.535 0.000 2.293 571 K HA -0.173 4.142 4.320 -0.008 0.000 0.204 571 K C 1.648 178.087 176.600 -0.268 0.000 1.045 571 K CA 1.412 57.273 56.287 -0.709 0.000 0.933 571 K CB -0.039 31.820 32.500 -1.068 0.000 0.736 571 K HN 0.165 nan 8.250 nan 0.000 0.463 572 N N -0.889 117.685 118.700 -0.209 0.000 2.499 572 N HA -0.043 4.692 4.740 -0.008 0.000 0.182 572 N C 1.138 176.607 175.510 -0.069 0.000 1.034 572 N CA 0.973 53.950 53.050 -0.122 0.000 0.882 572 N CB 0.174 38.594 38.487 -0.113 0.000 1.125 572 N HN 0.071 nan 8.380 nan 0.000 0.436 573 T N 2.297 116.796 114.554 -0.092 0.000 2.759 573 T HA -0.141 4.205 4.350 -0.008 0.000 0.269 573 T C 1.915 176.671 174.700 0.095 0.000 1.042 573 T CA 0.902 62.964 62.100 -0.064 0.000 1.140 573 T CB -0.231 68.482 68.868 -0.258 0.000 0.864 573 T HN 0.140 nan 8.240 nan 0.000 0.455 574 L N 1.431 122.709 121.223 0.091 0.000 1.937 574 L HA -0.060 4.276 4.340 -0.008 0.000 0.213 574 L C 2.543 179.466 176.870 0.089 0.000 1.077 574 L CA 2.331 57.297 54.840 0.210 0.000 0.758 574 L CB -0.906 41.243 42.059 0.151 0.000 0.888 574 L HN 0.270 nan 8.230 nan 0.000 0.433 575 E N -0.732 119.449 120.200 -0.032 0.000 2.164 575 E HA -0.352 3.994 4.350 -0.008 0.000 0.206 575 E C 2.124 178.504 176.600 -0.368 0.000 1.032 575 E CA 2.068 58.333 56.400 -0.226 0.000 0.832 575 E CB -0.405 29.188 29.700 -0.178 0.000 0.742 575 E HN 0.674 nan 8.360 nan 0.000 0.460 576 E N -0.733 119.404 120.200 -0.106 0.000 2.047 576 E HA -0.218 4.128 4.350 -0.008 0.000 0.191 576 E C 1.980 178.626 176.600 0.077 0.000 0.987 576 E CA 1.096 57.497 56.400 0.002 0.000 0.799 576 E CB -0.364 29.383 29.700 0.079 0.000 0.752 576 E HN 0.452 nan 8.360 nan 0.000 0.449 577 Y N 1.530 121.829 120.300 -0.001 0.000 2.207 577 Y HA -0.197 4.348 4.550 -0.008 0.000 0.287 577 Y C 2.151 178.027 175.900 -0.040 0.000 1.156 577 Y CA 1.289 59.398 58.100 0.015 0.000 1.182 577 Y CB -0.328 38.164 38.460 0.055 0.000 0.979 577 Y HN 0.054 nan 8.280 nan 0.000 0.521 578 I N -1.303 119.196 120.570 -0.117 0.000 2.099 578 I HA -0.410 3.755 4.170 -0.008 0.000 0.239 578 I C 2.045 178.112 176.117 -0.083 0.000 1.066 578 I CA 1.569 62.758 61.300 -0.185 0.000 1.324 578 I CB -0.596 37.279 38.000 -0.209 0.000 1.037 578 I HN 0.142 nan 8.210 nan 0.000 0.401 579 Y N 0.165 120.461 120.300 -0.007 0.000 2.097 579 Y HA -0.292 4.254 4.550 -0.007 0.000 0.282 579 Y C 2.930 178.806 175.900 -0.041 0.000 1.152 579 Y CA 1.723 59.817 58.100 -0.009 0.000 1.136 579 Y CB -1.703 36.769 38.460 0.020 0.000 0.975 579 Y HN 0.170 nan 8.280 nan 0.000 0.498 580 T N -0.289 114.335 114.554 0.118 0.000 3.051 580 T HA -0.095 4.251 4.350 -0.008 0.000 0.269 580 T C 1.868 176.539 174.700 -0.048 0.000 1.127 580 T CA 0.635 62.761 62.100 0.042 0.000 1.107 580 T CB -0.440 68.472 68.868 0.074 0.000 0.898 580 T HN 0.153 nan 8.240 nan 0.000 0.517 581 L N 1.568 122.696 121.223 -0.158 0.000 2.130 581 L HA 0.259 4.595 4.340 -0.008 0.000 0.200 581 L C 2.648 179.483 176.870 -0.059 0.000 1.075 581 L CA 1.598 56.318 54.840 -0.200 0.000 0.768 581 L CB -0.565 41.207 42.059 -0.478 0.000 0.933 581 L HN 0.301 nan 8.230 nan 0.000 0.451 582 R N -0.772 119.705 120.500 -0.038 0.000 2.105 582 R HA -0.077 4.258 4.340 -0.008 0.000 0.239 582 R C 1.845 178.147 176.300 0.004 0.000 1.135 582 R CA 1.498 57.600 56.100 0.004 0.000 0.967 582 R CB -1.541 28.778 30.300 0.032 0.000 0.861 582 R HN 0.364 nan 8.270 nan 0.000 0.442 583 G N 0.205 109.005 108.800 0.000 0.000 2.776 583 G HA2 -0.066 3.889 3.960 -0.008 0.000 0.209 583 G HA3 -0.066 3.889 3.960 -0.008 0.000 0.209 583 G C 1.018 175.876 174.900 -0.071 0.000 1.145 583 G CA 0.072 45.158 45.100 -0.023 0.000 0.791 583 G HN 0.333 nan 8.290 nan 0.000 0.530 584 K N -0.906 119.444 120.400 -0.084 0.000 2.502 584 K HA 0.305 4.621 4.320 -0.008 0.000 0.211 584 K C 1.943 178.432 176.600 -0.185 0.000 1.259 584 K CA -0.324 55.811 56.287 -0.253 0.000 0.983 584 K CB 0.256 32.525 32.500 -0.385 0.000 1.054 584 K HN 0.172 nan 8.250 nan 0.000 0.572 585 L N 1.195 122.464 121.223 0.077 0.000 2.187 585 L HA -0.212 4.124 4.340 -0.008 0.000 0.213 585 L C 1.588 178.500 176.870 0.070 0.000 1.100 585 L CA 1.455 56.388 54.840 0.155 0.000 0.765 585 L CB -0.027 42.091 42.059 0.098 0.000 0.904 585 L HN 0.149 nan 8.230 nan 0.000 0.437 586 E N -0.856 119.345 120.200 0.002 0.000 2.175 586 E HA -0.114 4.232 4.350 -0.008 0.000 0.195 586 E C 1.874 178.455 176.600 -0.031 0.000 0.934 586 E CA 0.327 56.727 56.400 -0.001 0.000 0.870 586 E CB 0.204 29.901 29.700 -0.004 0.000 0.838 586 E HN 0.162 nan 8.360 nan 0.000 0.474 587 E N -0.008 120.136 120.200 -0.092 0.000 2.435 587 E HA -0.028 4.318 4.350 -0.008 0.000 0.195 587 E C 0.762 177.274 176.600 -0.147 0.000 1.029 587 E CA 0.850 57.188 56.400 -0.104 0.000 0.865 587 E CB 0.331 29.962 29.700 -0.115 0.000 0.833 587 E HN 0.204 nan 8.360 nan 0.000 0.510 588 E N -2.371 117.665 120.200 -0.273 0.000 2.820 588 E HA 0.044 4.389 4.350 -0.008 0.000 0.210 588 E C 0.487 177.019 176.600 -0.114 0.000 1.005 588 E CA 0.029 56.232 56.400 -0.328 0.000 1.678 588 E CB 0.129 29.284 29.700 -0.908 0.000 2.013 588 E HN 0.172 nan 8.360 nan 0.000 1.011 589 Y N 0.596 120.910 120.300 0.024 0.000 2.466 589 Y HA 0.346 4.892 4.550 -0.008 0.000 0.272 589 Y C 1.919 177.930 175.900 0.185 0.000 1.169 589 Y CA 0.341 58.517 58.100 0.127 0.000 1.285 589 Y CB -0.345 38.117 38.460 0.004 0.000 1.078 589 Y HN 0.097 nan 8.280 nan 0.000 0.523 590 A N 1.352 124.318 122.820 0.243 0.000 1.851 590 A HA -0.131 4.184 4.320 -0.008 0.000 0.216 590 A C -0.009 177.689 177.584 0.190 0.000 1.195 590 A CA 1.509 53.651 52.037 0.175 0.000 0.622 590 A CB -1.697 17.366 19.000 0.106 0.000 0.831 590 A HN 0.252 nan 8.150 nan 0.000 0.444 591 P HA -0.037 nan 4.420 nan 0.000 0.228 591 P C 0.440 177.775 177.300 0.058 0.000 1.151 591 P CA 0.932 64.122 63.100 0.150 0.000 0.770 591 P CB -0.056 31.775 31.700 0.218 0.000 0.786 592 F N -1.705 118.362 119.950 0.194 0.000 2.740 592 F HA 0.384 4.907 4.527 -0.007 0.000 0.304 592 F C 1.322 177.213 175.800 0.151 0.000 1.098 592 F CA -0.253 57.877 58.000 0.218 0.000 1.258 592 F CB -0.106 39.160 39.000 0.443 0.000 1.061 592 F HN -0.271 nan 8.300 nan 0.000 0.598 593 A N -0.244 122.746 122.820 0.283 0.000 2.282 593 A HA 0.579 4.894 4.320 -0.008 0.000 0.319 593 A C 0.498 178.133 177.584 0.085 0.000 1.121 593 A CA -0.256 51.867 52.037 0.145 0.000 0.836 593 A CB 0.560 19.631 19.000 0.119 0.000 1.146 593 A HN 0.054 nan 8.150 nan 0.000 0.494 594 S N -1.218 114.511 115.700 0.048 0.000 2.626 594 S HA 0.071 4.536 4.470 -0.008 0.000 0.257 594 S C 0.857 175.474 174.600 0.029 0.000 1.288 594 S CA 0.139 58.355 58.200 0.027 0.000 0.980 594 S CB 0.498 63.707 63.200 0.015 0.000 0.975 594 S HN 0.761 nan 8.310 nan 0.000 0.577 595 D N 0.036 120.447 120.400 0.019 0.000 2.259 595 D HA 0.156 4.791 4.640 -0.008 0.000 0.216 595 D C 1.849 178.158 176.300 0.014 0.000 0.961 595 D CA 1.001 55.013 54.000 0.018 0.000 0.878 595 D CB -0.173 40.635 40.800 0.013 0.000 1.009 595 D HN 0.509 nan 8.370 nan 0.000 0.490 596 A N 1.003 123.829 122.820 0.010 0.000 2.066 596 A HA -0.085 4.230 4.320 -0.008 0.000 0.218 596 A C 1.877 179.465 177.584 0.006 0.000 1.157 596 A CA 0.869 52.910 52.037 0.007 0.000 0.670 596 A CB -0.190 18.813 19.000 0.005 0.000 0.804 596 A HN 0.069 nan 8.150 nan 0.000 0.453 597 E N 0.519 120.724 120.200 0.008 0.000 2.204 597 E HA -0.119 4.227 4.350 -0.008 0.000 0.194 597 E C 1.654 178.257 176.600 0.005 0.000 0.989 597 E CA 0.929 57.332 56.400 0.005 0.000 0.824 597 E CB -0.201 29.503 29.700 0.007 0.000 0.756 597 E HN 0.655 nan 8.360 nan 0.000 0.477 598 K N -0.060 120.349 120.400 0.014 0.000 2.167 598 K HA 0.014 4.329 4.320 -0.008 0.000 0.203 598 K C 1.651 178.257 176.600 0.010 0.000 1.052 598 K CA 1.032 57.329 56.287 0.017 0.000 0.956 598 K CB 0.133 32.650 32.500 0.028 0.000 0.735 598 K HN -0.038 nan 8.250 nan 0.000 0.451 599 T N 1.145 115.704 114.554 0.009 0.000 3.129 599 T HA 0.017 4.363 4.350 -0.008 0.000 0.251 599 T C 1.381 176.083 174.700 0.003 0.000 1.117 599 T CA 0.445 62.549 62.100 0.007 0.000 1.034 599 T CB 0.205 69.078 68.868 0.008 0.000 0.968 599 T HN 0.194 nan 8.240 nan 0.000 0.526 600 K N 0.551 120.951 120.400 -0.000 0.000 2.007 600 K HA 0.008 4.323 4.320 -0.008 0.000 0.206 600 K C 0.980 177.575 176.600 -0.009 0.000 1.047 600 K CA 0.882 57.166 56.287 -0.005 0.000 0.937 600 K CB 0.008 32.502 32.500 -0.009 0.000 0.718 600 K HN 0.182 nan 8.250 nan 0.000 0.438 601 L N -0.384 120.831 121.223 -0.014 0.000 2.606 601 L HA 0.046 4.382 4.340 -0.008 0.000 0.147 601 L C 1.468 178.334 176.870 -0.007 0.000 1.620 601 L CA 0.933 55.762 54.840 -0.019 0.000 3.110 601 L CB -0.563 41.474 42.059 -0.037 0.000 3.027 601 L HN 0.556 nan 8.230 nan 0.000 0.899 602 Q N -1.711 118.085 119.800 -0.007 0.000 5.068 602 Q HA -0.194 4.142 4.340 -0.008 0.000 0.262 602 Q C 0.856 176.864 176.000 0.013 0.000 2.401 602 Q CA 1.185 56.991 55.803 0.005 0.000 0.358 602 Q CB -2.030 26.714 28.738 0.010 0.000 0.184 602 Q HN 1.165 nan 8.270 nan 0.000 0.618 603 G N 0.851 109.661 108.800 0.017 0.000 2.261 603 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.228 603 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.228 603 G C 0.719 175.627 174.900 0.014 0.000 2.090 603 G CA 0.708 45.816 45.100 0.013 0.000 1.588 603 G HN 0.567 nan 8.290 nan 0.000 0.520 604 M N 0.621 120.223 119.600 0.002 0.000 2.476 604 M HA 0.370 4.846 4.480 -0.008 0.000 0.262 604 M C 2.278 178.577 176.300 -0.001 0.000 1.111 604 M CA 0.893 56.193 55.300 0.000 0.000 1.127 604 M CB -0.068 32.522 32.600 -0.015 0.000 1.376 604 M HN 0.331 nan 8.290 nan 0.000 0.465 605 L N 0.709 121.928 121.223 -0.007 0.000 2.127 605 L HA -0.215 4.121 4.340 -0.008 0.000 0.211 605 L C 1.693 178.590 176.870 0.045 0.000 1.089 605 L CA 1.896 56.736 54.840 -0.000 0.000 0.757 605 L CB -1.060 40.995 42.059 -0.006 0.000 0.899 605 L HN 0.426 nan 8.230 nan 0.000 0.434 606 N N -1.061 117.670 118.700 0.051 0.000 2.270 606 N HA -0.156 4.580 4.740 -0.008 0.000 0.181 606 N C 1.599 177.169 175.510 0.101 0.000 1.016 606 N CA 0.611 53.705 53.050 0.073 0.000 0.870 606 N CB 0.065 38.583 38.487 0.053 0.000 0.979 606 N HN 0.276 nan 8.380 nan 0.000 0.431 607 K N 1.254 121.713 120.400 0.098 0.000 2.031 607 K HA 0.073 4.388 4.320 -0.008 0.000 0.205 607 K C 1.936 178.669 176.600 0.222 0.000 1.049 607 K CA 0.941 57.315 56.287 0.145 0.000 0.939 607 K CB -0.189 32.385 32.500 0.123 0.000 0.717 607 K HN 0.067 nan 8.250 nan 0.000 0.438 608 A N 0.981 123.883 122.820 0.135 0.000 2.125 608 A HA -0.206 4.110 4.320 -0.008 0.000 0.219 608 A C 2.026 179.741 177.584 0.218 0.000 1.156 608 A CA 1.710 53.805 52.037 0.097 0.000 0.671 608 A CB -0.409 18.566 19.000 -0.042 0.000 0.794 608 A HN 0.382 nan 8.150 nan 0.000 0.459 609 E N 0.969 121.303 120.200 0.222 0.000 2.012 609 E HA -0.179 4.166 4.350 -0.008 0.000 0.192 609 E C 1.855 178.712 176.600 0.428 0.000 0.977 609 E CA 1.314 57.881 56.400 0.278 0.000 0.832 609 E CB -0.407 29.415 29.700 0.203 0.000 0.790 609 E HN 0.704 nan 8.360 nan 0.000 0.466 610 E N -0.543 119.846 120.200 0.314 0.000 2.463 610 E HA -0.209 4.137 4.350 -0.008 0.000 0.201 610 E C 1.768 178.609 176.600 0.403 0.000 1.045 610 E CA 0.587 57.176 56.400 0.316 0.000 0.872 610 E CB -0.607 29.152 29.700 0.099 0.000 0.797 610 E HN 0.488 nan 8.360 nan 0.000 0.538 611 W N 1.212 122.635 121.300 0.204 0.000 2.318 611 W HA -0.156 4.500 4.660 -0.008 0.000 0.313 611 W C 1.089 177.714 176.519 0.176 0.000 1.221 611 W CA 0.897 58.330 57.345 0.146 0.000 1.266 611 W CB 0.003 29.517 29.460 0.091 0.000 1.150 611 W HN 0.095 nan 8.180 nan 0.000 0.496 612 L N 0.639 122.187 121.223 0.543 0.000 2.762 612 L HA -0.065 4.270 4.340 -0.008 0.000 0.250 612 L C 0.077 176.926 176.870 -0.035 0.000 1.160 612 L CA 1.224 56.237 54.840 0.288 0.000 0.951 612 L CB -1.651 40.516 42.059 0.179 0.000 1.148 612 L HN 0.148 nan 8.230 nan 0.000 0.424 613 Y N -2.000 118.400 120.300 0.166 0.000 2.499 613 Y HA 0.095 4.641 4.550 -0.007 0.000 0.253 613 Y C 1.553 177.493 175.900 0.067 0.000 1.105 613 Y CA -0.047 58.154 58.100 0.167 0.000 1.240 613 Y CB 0.752 39.285 38.460 0.123 0.000 1.289 613 Y HN 0.318 nan 8.280 nan 0.000 0.534 614 D N -1.711 118.737 120.400 0.081 0.000 2.315 614 D HA 0.019 4.654 4.640 -0.008 0.000 0.272 614 D C 0.137 176.335 176.300 -0.169 0.000 1.238 614 D CA 0.308 54.294 54.000 -0.024 0.000 1.160 614 D CB 0.070 40.849 40.800 -0.036 0.000 1.780 614 D HN 0.004 nan 8.370 nan 0.000 0.484 615 E N 1.133 121.094 120.200 -0.399 0.000 2.546 615 E HA 0.546 4.892 4.350 -0.008 0.000 0.227 615 E C -0.511 174.997 176.600 -1.820 0.000 1.009 615 E CA -0.340 55.640 56.400 -0.700 0.000 0.813 615 E CB 1.481 30.889 29.700 -0.487 0.000 1.269 615 E HN 0.338 nan 8.360 nan 0.000 0.432 616 G N 0.720 108.422 108.800 -1.830 0.000 2.566 616 G HA2 0.267 4.223 3.960 -0.008 0.000 0.311 616 G HA3 0.267 4.223 3.960 -0.008 0.000 0.311 616 G C 0.070 174.913 174.900 -0.095 0.000 1.322 616 G CA -0.655 44.093 45.100 -0.586 0.000 0.969 616 G HN 0.295 nan 8.290 nan 0.000 0.490 617 F N 1.993 121.877 119.950 -0.111 0.000 2.069 617 F HA -0.016 4.505 4.527 -0.011 0.000 0.298 617 F C 1.040 176.897 175.800 0.095 0.000 1.113 617 F CA 1.840 59.827 58.000 -0.020 0.000 1.214 617 F CB 0.458 39.438 39.000 -0.034 0.000 0.978 617 F HN 0.423 nan 8.300 nan 0.000 0.474 618 D N 0.078 120.582 120.400 0.174 0.000 2.375 618 D HA 0.178 4.814 4.640 -0.008 0.000 0.259 618 D C -0.147 176.255 176.300 0.168 0.000 1.235 618 D CA -0.158 53.944 54.000 0.170 0.000 0.924 618 D CB 1.050 41.908 40.800 0.097 0.000 1.143 618 D HN 0.160 nan 8.370 nan 0.000 0.529 619 S N 2.188 117.997 115.700 0.182 0.000 2.140 619 S HA 0.533 4.999 4.470 -0.008 0.000 0.218 619 S C 0.640 175.309 174.600 0.115 0.000 1.282 619 S CA -0.474 57.712 58.200 -0.022 0.000 1.050 619 S CB 0.211 63.217 63.200 -0.323 0.000 0.907 619 S HN 0.586 nan 8.310 nan 0.000 0.420 620 I N -0.144 120.467 120.570 0.068 0.000 2.689 620 I HA 0.487 4.652 4.170 -0.008 0.000 0.299 620 I C 0.732 176.967 176.117 0.195 0.000 1.059 620 I CA -0.725 60.657 61.300 0.136 0.000 1.055 620 I CB 1.528 39.574 38.000 0.077 0.000 1.243 620 I HN 0.757 nan 8.210 nan 0.000 0.425 621 K N 3.435 123.963 120.400 0.213 0.000 2.207 621 K HA -0.254 4.061 4.320 -0.008 0.000 0.208 621 K C 1.764 178.442 176.600 0.129 0.000 1.046 621 K CA 2.530 58.931 56.287 0.190 0.000 0.929 621 K CB 0.057 32.613 32.500 0.094 0.000 0.720 621 K HN 0.870 nan 8.250 nan 0.000 0.463 622 A N 1.110 123.980 122.820 0.083 0.000 1.902 622 A HA -0.164 4.152 4.320 -0.008 0.000 0.217 622 A C 1.826 179.428 177.584 0.030 0.000 1.181 622 A CA 1.613 53.679 52.037 0.047 0.000 0.623 622 A CB -0.212 18.812 19.000 0.039 0.000 0.818 622 A HN 0.184 nan 8.150 nan 0.000 0.443 623 K N -1.479 118.932 120.400 0.018 0.000 2.314 623 K HA 0.072 4.388 4.320 -0.008 0.000 0.198 623 K C 1.482 177.975 176.600 -0.178 0.000 1.045 623 K CA 0.715 56.977 56.287 -0.042 0.000 0.988 623 K CB -0.501 32.042 32.500 0.072 0.000 0.783 623 K HN 0.613 nan 8.250 nan 0.000 0.484 624 Y N 1.378 121.686 120.300 0.013 0.000 2.373 624 Y HA -0.006 4.538 4.550 -0.010 0.000 0.293 624 Y C 1.973 177.825 175.900 -0.080 0.000 1.129 624 Y CA 0.706 58.776 58.100 -0.050 0.000 1.226 624 Y CB -0.315 38.148 38.460 0.004 0.000 1.000 624 Y HN -0.006 nan 8.280 nan 0.000 0.549 625 I N -3.598 117.014 120.570 0.070 0.000 3.645 625 I HA 0.198 4.363 4.170 -0.008 0.000 0.300 625 I C 2.238 178.381 176.117 0.042 0.000 1.260 625 I CA 0.688 62.005 61.300 0.029 0.000 1.365 625 I CB -0.776 37.208 38.000 -0.026 0.000 1.077 625 I HN -0.010 nan 8.210 nan 0.000 0.439 626 A N 2.968 125.778 122.820 -0.018 0.000 1.841 626 A HA -0.164 4.151 4.320 -0.008 0.000 0.216 626 A C 2.384 179.914 177.584 -0.090 0.000 1.199 626 A CA 1.653 53.661 52.037 -0.047 0.000 0.621 626 A CB -0.521 18.443 19.000 -0.062 0.000 0.835 626 A HN 0.264 nan 8.150 nan 0.000 0.445 627 K N -1.404 118.863 120.400 -0.223 0.000 2.103 627 K HA -0.196 4.119 4.320 -0.008 0.000 0.207 627 K C 1.878 178.404 176.600 -0.123 0.000 1.048 627 K CA 1.732 57.844 56.287 -0.292 0.000 0.930 627 K CB -0.597 31.514 32.500 -0.649 0.000 0.716 627 K HN 0.697 nan 8.250 nan 0.000 0.444 628 Y N 2.601 122.806 120.300 -0.158 0.000 2.224 628 Y HA -0.221 4.324 4.550 -0.007 0.000 0.289 628 Y C 2.084 177.927 175.900 -0.095 0.000 1.146 628 Y CA 1.432 59.473 58.100 -0.099 0.000 1.182 628 Y CB 0.158 38.553 38.460 -0.108 0.000 0.983 628 Y HN 0.044 nan 8.280 nan 0.000 0.524 629 E N 0.871 121.102 120.200 0.052 0.000 2.000 629 E HA -0.264 4.082 4.350 -0.008 0.000 0.199 629 E C 2.135 178.680 176.600 -0.092 0.000 1.011 629 E CA 1.853 58.247 56.400 -0.010 0.000 0.836 629 E CB -0.957 28.750 29.700 0.012 0.000 0.778 629 E HN 0.803 nan 8.360 nan 0.000 0.462 630 E N 1.056 121.212 120.200 -0.074 0.000 2.265 630 E HA -0.152 4.194 4.350 -0.008 0.000 0.196 630 E C 2.333 178.886 176.600 -0.078 0.000 0.996 630 E CA 0.713 57.072 56.400 -0.068 0.000 0.832 630 E CB -0.431 29.235 29.700 -0.055 0.000 0.756 630 E HN 0.221 nan 8.360 nan 0.000 0.491 631 L N 0.672 121.834 121.223 -0.101 0.000 2.156 631 L HA -0.063 4.272 4.340 -0.008 0.000 0.208 631 L C 2.642 179.504 176.870 -0.014 0.000 1.095 631 L CA 1.064 55.867 54.840 -0.063 0.000 0.770 631 L CB -0.272 41.763 42.059 -0.041 0.000 0.914 631 L HN 0.227 nan 8.230 nan 0.000 0.439 632 A N -1.634 121.095 122.820 -0.153 0.000 2.067 632 A HA -0.138 4.177 4.320 -0.008 0.000 0.217 632 A C 2.441 179.971 177.584 -0.091 0.000 1.156 632 A CA 1.337 53.266 52.037 -0.181 0.000 0.683 632 A CB -0.349 18.345 19.000 -0.511 0.000 0.808 632 A HN 0.323 nan 8.150 nan 0.000 0.455 633 S N -0.204 115.448 115.700 -0.080 0.000 2.365 633 S HA -0.139 4.326 4.470 -0.008 0.000 0.225 633 S C 1.761 176.334 174.600 -0.045 0.000 1.039 633 S CA 1.673 59.841 58.200 -0.053 0.000 1.033 633 S CB -0.277 62.896 63.200 -0.045 0.000 0.887 633 S HN 0.367 nan 8.310 nan 0.000 0.447 634 L N 1.159 122.355 121.223 -0.045 0.000 2.313 634 L HA 0.190 4.526 4.340 -0.008 0.000 0.214 634 L C 2.232 179.061 176.870 -0.069 0.000 1.119 634 L CA 1.150 55.960 54.840 -0.051 0.000 0.809 634 L CB -2.357 39.672 42.059 -0.050 0.000 0.933 634 L HN 0.380 nan 8.230 nan 0.000 0.449 635 G N 0.999 109.773 108.800 -0.044 0.000 2.609 635 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.167 635 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.167 635 G C 1.014 175.864 174.900 -0.085 0.000 1.668 635 G CA 0.766 45.837 45.100 -0.048 0.000 0.886 635 G HN 0.466 nan 8.290 nan 0.000 0.378 636 N N 0.466 119.141 118.700 -0.042 0.000 1.300 636 N HA -0.406 4.330 4.740 -0.008 0.000 0.110 636 N C 1.993 177.464 175.510 -0.065 0.000 0.359 636 N CA 2.194 55.217 53.050 -0.046 0.000 0.807 636 N CB -0.855 37.614 38.487 -0.030 0.000 0.661 636 N HN 0.444 nan 8.380 nan 0.000 1.393 637 I N 0.702 121.243 120.570 -0.049 0.000 3.586 637 I HA -0.448 3.717 4.170 -0.008 0.000 0.172 637 I C 2.350 178.436 176.117 -0.052 0.000 0.781 637 I CA 2.175 63.450 61.300 -0.041 0.000 1.025 637 I CB -0.716 37.259 38.000 -0.041 0.000 0.795 637 I HN 0.288 nan 8.210 nan 0.000 0.304 638 I N -0.297 120.205 120.570 -0.112 0.000 2.076 638 I HA -0.339 3.827 4.170 -0.008 0.000 0.237 638 I C 2.812 178.790 176.117 -0.232 0.000 1.059 638 I CA 1.808 63.011 61.300 -0.162 0.000 1.317 638 I CB -0.544 37.281 38.000 -0.290 0.000 1.037 638 I HN 0.288 nan 8.210 nan 0.000 0.398 639 R N 1.017 121.240 120.500 -0.462 0.000 2.178 639 R HA -0.229 4.106 4.340 -0.008 0.000 0.257 639 R C 2.101 178.391 176.300 -0.016 0.000 1.163 639 R CA 2.039 57.904 56.100 -0.391 0.000 0.981 639 R CB -0.544 29.610 30.300 -0.243 0.000 0.878 639 R HN 0.532 nan 8.270 nan 0.000 0.454 640 G N 0.884 109.688 108.800 0.007 0.000 2.408 640 G HA2 -0.231 3.725 3.960 -0.008 0.000 0.213 640 G HA3 -0.231 3.725 3.960 -0.008 0.000 0.213 640 G C 1.351 176.324 174.900 0.122 0.000 1.177 640 G CA 0.499 45.641 45.100 0.070 0.000 0.802 640 G HN 0.485 nan 8.290 nan 0.000 0.533 641 R N -0.686 119.892 120.500 0.131 0.000 2.293 641 R HA -0.055 4.281 4.340 -0.008 0.000 0.219 641 R C 2.097 178.601 176.300 0.340 0.000 1.091 641 R CA 1.281 57.492 56.100 0.185 0.000 1.004 641 R CB -0.674 29.720 30.300 0.157 0.000 0.865 641 R HN 0.472 nan 8.270 nan 0.000 0.469 642 Y N 1.235 121.629 120.300 0.157 0.000 2.206 642 Y HA 0.004 4.550 4.550 -0.007 0.000 0.292 642 Y C 2.030 177.813 175.900 -0.194 0.000 1.123 642 Y CA 0.999 59.014 58.100 -0.140 0.000 1.142 642 Y CB -0.176 38.142 38.460 -0.237 0.000 1.006 642 Y HN 0.028 nan 8.280 nan 0.000 0.518 643 L N 0.022 121.371 121.223 0.210 0.000 2.044 643 L HA -0.031 4.305 4.340 -0.008 0.000 0.205 643 L C 2.361 179.248 176.870 0.027 0.000 1.075 643 L CA 1.524 56.444 54.840 0.135 0.000 0.747 643 L CB -0.586 41.582 42.059 0.181 0.000 0.903 643 L HN 0.320 nan 8.230 nan 0.000 0.435 644 A N -1.329 121.525 122.820 0.056 0.000 2.206 644 A HA -0.088 4.228 4.320 -0.008 0.000 0.211 644 A C 2.033 179.645 177.584 0.046 0.000 1.158 644 A CA 0.813 52.877 52.037 0.044 0.000 0.761 644 A CB -0.225 18.805 19.000 0.050 0.000 0.801 644 A HN 0.352 nan 8.150 nan 0.000 0.473 645 K N -1.203 119.237 120.400 0.066 0.000 2.353 645 K HA 0.104 4.420 4.320 -0.008 0.000 0.195 645 K C 1.281 177.935 176.600 0.091 0.000 1.031 645 K CA 0.615 56.976 56.287 0.124 0.000 1.079 645 K CB 0.484 33.160 32.500 0.293 0.000 0.857 645 K HN 0.659 nan 8.250 nan 0.000 0.535 646 E N 0.653 120.822 120.200 -0.052 0.000 2.414 646 E HA -0.045 4.300 4.350 -0.008 0.000 0.208 646 E C 1.438 177.997 176.600 -0.069 0.000 0.820 646 E CA 0.055 56.399 56.400 -0.095 0.000 1.143 646 E CB 0.463 29.959 29.700 -0.341 0.000 1.150 646 E HN 0.168 nan 8.360 nan 0.000 0.540 647 E N 1.095 121.258 120.200 -0.063 0.000 2.048 647 E HA -0.269 4.077 4.350 -0.008 0.000 0.202 647 E C 1.850 178.444 176.600 -0.009 0.000 1.021 647 E CA 2.250 58.636 56.400 -0.024 0.000 0.825 647 E CB 0.070 29.767 29.700 -0.004 0.000 0.756 647 E HN 0.349 nan 8.360 nan 0.000 0.454 648 E N 0.148 120.348 120.200 -0.001 0.000 2.201 648 E HA 0.016 4.362 4.350 -0.008 0.000 0.193 648 E C 0.706 177.309 176.600 0.005 0.000 0.957 648 E CA 0.121 56.523 56.400 0.004 0.000 0.858 648 E CB -0.040 29.665 29.700 0.008 0.000 0.816 648 E HN 0.030 nan 8.360 nan 0.000 0.475 649 K N 0.000 120.405 120.400 0.009 0.000 2.780 649 K HA 0.000 4.316 4.320 -0.008 0.000 0.191 649 K CA 0.000 56.294 56.287 0.012 0.000 0.838 649 K CB 0.000 32.515 32.500 0.025 0.000 1.064 649 K HN 0.000 nan 8.250 nan 0.000 0.543