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 1w8x_1_D DATA FIRST_RESID 4 DATA SEQUENCE VQQLTPAQQA ALRNQQAMAA NLQARQIVLQ QSYPVIQQVE TQTFDPANRS DATA SEQUENCE VFDVTPANVG IVKGFLVKVT AAITNNHATE AVALTDFGPA NLVQRVIYYD DATA SEQUENCE PDNQRHTETS GWHLHFVNTA KQGAPFLSSM VTDSPIKYGD VMNVIDAPAT DATA SEQUENCE IAAGATGELT MYYWVPLAYS ETDLTGAVLA NVPQSKQRLK LEFANNNTAF DATA SEQUENCE AAVGANPLEA IYQGAGAADC EFEEISYTVY QSYLDQLPVG QNGYILPLID DATA SEQUENCE LSTLYNLENS AQAGLTPNVD FVVQYANLYR YLSTIAVFDN GGSFNAGTDI DATA SEQUENCE NYLSQRTANF SDTRKLDPKT WAAQTRRRIA TDFPKGVYYC DNRDKPIYTL DATA SEQUENCE QYGNVGFVVN PKTVNQNARL LMGYEYFTSR TELVNAGTIS TT 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.126 176.094 -1.613 0.000 1.182 4 V CA 0.000 60.692 62.300 -2.680 0.000 1.235 4 V CB 0.000 27.066 31.823 -7.928 0.000 1.184 5 Q N 1.486 120.889 119.800 -0.663 0.000 2.259 5 Q HA 0.648 4.988 4.340 0.000 0.000 0.246 5 Q C -0.704 175.205 176.000 -0.152 0.000 0.920 5 Q CA -0.020 55.601 55.803 -0.305 0.000 0.895 5 Q CB 1.691 30.315 28.738 -0.191 0.000 1.220 5 Q HN 0.602 nan 8.270 nan 0.000 0.439 6 Q N 1.146 120.913 119.800 -0.054 0.000 2.413 6 Q HA 0.298 4.638 4.340 0.000 0.000 0.276 6 Q C -0.453 175.545 176.000 -0.003 0.000 1.099 6 Q CA -0.589 55.210 55.803 -0.006 0.000 0.814 6 Q CB 1.733 30.498 28.738 0.046 0.000 1.379 6 Q HN 0.426 nan 8.270 nan 0.000 0.436 7 L N -0.436 120.796 121.223 0.014 0.000 2.334 7 L HA 0.358 4.698 4.340 0.000 0.000 0.195 7 L C 0.789 177.678 176.870 0.032 0.000 1.281 7 L CA 1.072 55.928 54.840 0.027 0.000 1.004 7 L CB -0.348 41.729 42.059 0.031 0.000 1.119 7 L HN 0.731 nan 8.230 nan 0.000 0.575 8 T N -1.857 112.716 114.554 0.032 0.000 2.611 8 T HA 0.272 4.622 4.350 0.000 0.000 0.269 8 T C -2.263 172.457 174.700 0.034 0.000 1.032 8 T CA -0.183 61.929 62.100 0.020 0.000 1.178 8 T CB 0.342 69.216 68.868 0.009 0.000 1.651 8 T HN 0.023 nan 8.240 nan 0.000 0.456 9 P HA 0.238 nan 4.420 nan 0.000 0.245 9 P C 0.883 178.197 177.300 0.023 0.000 1.212 9 P CA 0.400 63.510 63.100 0.017 0.000 0.774 9 P CB -0.410 31.294 31.700 0.006 0.000 0.999 10 A N 0.537 123.376 122.820 0.032 0.000 2.070 10 A HA -0.203 4.117 4.320 0.000 0.000 0.220 10 A C 2.254 179.868 177.584 0.051 0.000 1.159 10 A CA 1.123 53.182 52.037 0.036 0.000 0.656 10 A CB -0.930 18.092 19.000 0.036 0.000 0.800 10 A HN 0.241 nan 8.150 nan 0.000 0.453 11 Q N -0.567 119.278 119.800 0.074 0.000 2.135 11 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 11 Q C 2.165 178.190 176.000 0.042 0.000 0.981 11 Q CA 1.821 57.684 55.803 0.101 0.000 0.856 11 Q CB -0.233 28.593 28.738 0.147 0.000 0.902 11 Q HN 0.810 nan 8.270 nan 0.000 0.425 12 Q N 0.044 119.854 119.800 0.017 0.000 2.083 12 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 12 Q C 2.119 178.123 176.000 0.006 0.000 0.969 12 Q CA 1.091 56.894 55.803 -0.001 0.000 0.838 12 Q CB -0.160 28.572 28.738 -0.010 0.000 0.900 12 Q HN 0.368 nan 8.270 nan 0.000 0.436 13 A N 0.967 123.795 122.820 0.014 0.000 2.070 13 A HA -0.067 4.253 4.320 0.000 0.000 0.220 13 A C 2.145 179.740 177.584 0.019 0.000 1.159 13 A CA 1.499 53.545 52.037 0.014 0.000 0.656 13 A CB -0.437 18.573 19.000 0.016 0.000 0.800 13 A HN 0.382 nan 8.150 nan 0.000 0.453 14 A N -0.851 121.986 122.820 0.028 0.000 1.943 14 A HA 0.271 4.591 4.320 0.000 0.000 0.213 14 A C 1.887 179.487 177.584 0.027 0.000 1.181 14 A CA 1.028 53.085 52.037 0.033 0.000 0.653 14 A CB -0.351 18.680 19.000 0.051 0.000 0.833 14 A HN 0.353 nan 8.150 nan 0.000 0.451 15 L N -1.513 119.722 121.223 0.020 0.000 1.994 15 L HA -0.023 4.317 4.340 0.000 0.000 0.208 15 L C 1.574 178.448 176.870 0.006 0.000 1.071 15 L CA 2.085 56.931 54.840 0.011 0.000 0.745 15 L CB -0.595 41.461 42.059 -0.005 0.000 0.892 15 L HN 0.516 nan 8.230 nan 0.000 0.431 16 R N -2.132 118.369 120.500 0.002 0.000 3.728 16 R HA -0.165 4.175 4.340 0.000 0.000 0.478 16 R C -0.298 176.000 176.300 -0.002 0.000 0.932 16 R CA 0.809 56.910 56.100 0.002 0.000 1.317 16 R CB -1.933 28.370 30.300 0.007 0.000 1.987 16 R HN 0.338 nan 8.270 nan 0.000 0.509 17 N N 0.541 119.237 118.700 -0.007 0.000 2.628 17 N HA 0.121 4.861 4.740 0.000 0.000 0.299 17 N C 0.327 175.828 175.510 -0.015 0.000 1.834 17 N CA -0.241 52.805 53.050 -0.008 0.000 0.871 17 N CB 0.762 39.246 38.487 -0.004 0.000 1.377 17 N HN 0.214 nan 8.380 nan 0.000 0.493 18 Q N 0.208 120.003 119.800 -0.008 0.000 2.156 18 Q HA -0.284 4.056 4.340 0.000 0.000 0.211 18 Q C 1.148 177.142 176.000 -0.011 0.000 0.995 18 Q CA 1.815 57.611 55.803 -0.011 0.000 0.877 18 Q CB -0.049 28.684 28.738 -0.008 0.000 0.920 18 Q HN 0.561 nan 8.270 nan 0.000 0.416 19 Q N 0.043 119.838 119.800 -0.007 0.000 2.096 19 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 19 Q C 2.203 178.198 176.000 -0.008 0.000 0.982 19 Q CA 1.337 57.137 55.803 -0.006 0.000 0.850 19 Q CB -0.299 28.438 28.738 -0.003 0.000 0.901 19 Q HN 0.432 nan 8.270 nan 0.000 0.422 20 A N 1.179 123.993 122.820 -0.009 0.000 1.877 20 A HA -0.172 4.148 4.320 0.000 0.000 0.216 20 A C 2.133 179.705 177.584 -0.020 0.000 1.186 20 A CA 1.490 53.520 52.037 -0.012 0.000 0.620 20 A CB -0.507 18.486 19.000 -0.012 0.000 0.822 20 A HN 0.277 nan 8.150 nan 0.000 0.443 21 M N -0.605 118.979 119.600 -0.026 0.000 2.132 21 M HA -0.107 4.373 4.480 0.000 0.000 0.263 21 M C 2.558 178.840 176.300 -0.030 0.000 1.065 21 M CA 1.340 56.618 55.300 -0.036 0.000 1.122 21 M CB -0.515 32.062 32.600 -0.040 0.000 1.365 21 M HN 0.479 nan 8.290 nan 0.000 0.411 22 A N 0.670 123.477 122.820 -0.022 0.000 1.902 22 A HA -0.066 4.254 4.320 0.000 0.000 0.217 22 A C 2.399 179.974 177.584 -0.015 0.000 1.181 22 A CA 2.042 54.069 52.037 -0.017 0.000 0.623 22 A CB -0.897 18.096 19.000 -0.012 0.000 0.818 22 A HN 0.491 nan 8.150 nan 0.000 0.443 23 A N 0.215 123.027 122.820 -0.013 0.000 1.873 23 A HA -0.196 4.124 4.320 0.000 0.000 0.215 23 A C 1.959 179.536 177.584 -0.012 0.000 1.186 23 A CA 2.051 54.083 52.037 -0.008 0.000 0.616 23 A CB -0.849 18.148 19.000 -0.004 0.000 0.823 23 A HN 0.657 nan 8.150 nan 0.000 0.442 24 N N -0.274 118.415 118.700 -0.019 0.000 2.036 24 N HA -0.200 4.540 4.740 0.000 0.000 0.195 24 N C 1.583 177.076 175.510 -0.029 0.000 1.037 24 N CA 1.897 54.931 53.050 -0.026 0.000 0.855 24 N CB -0.363 38.100 38.487 -0.041 0.000 1.033 24 N HN 0.294 nan 8.380 nan 0.000 0.423 25 L N 1.051 122.254 121.223 -0.032 0.000 2.079 25 L HA -0.143 4.197 4.340 0.000 0.000 0.210 25 L C 2.360 179.217 176.870 -0.021 0.000 1.081 25 L CA 1.772 56.594 54.840 -0.031 0.000 0.752 25 L CB -1.182 40.858 42.059 -0.032 0.000 0.896 25 L HN 0.432 nan 8.230 nan 0.000 0.433 26 Q N -0.721 119.070 119.800 -0.015 0.000 1.965 26 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 26 Q C 2.194 178.190 176.000 -0.007 0.000 0.981 26 Q CA 1.907 57.704 55.803 -0.010 0.000 0.834 26 Q CB -0.329 28.405 28.738 -0.006 0.000 0.900 26 Q HN 0.583 nan 8.270 nan 0.000 0.426 27 A N 1.636 124.453 122.820 -0.005 0.000 1.971 27 A HA -0.303 4.017 4.320 0.000 0.000 0.222 27 A C 2.158 179.738 177.584 -0.007 0.000 1.182 27 A CA 1.976 54.013 52.037 -0.001 0.000 0.649 27 A CB -0.921 18.081 19.000 0.003 0.000 0.818 27 A HN 0.522 nan 8.150 nan 0.000 0.458 28 R N -0.492 120.000 120.500 -0.014 0.000 2.073 28 R HA -0.192 4.148 4.340 0.000 0.000 0.234 28 R C 2.341 178.631 176.300 -0.017 0.000 1.134 28 R CA 1.865 57.953 56.100 -0.019 0.000 0.952 28 R CB -0.367 29.918 30.300 -0.025 0.000 0.850 28 R HN 0.737 nan 8.270 nan 0.000 0.433 29 Q N 0.104 119.895 119.800 -0.015 0.000 2.124 29 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 29 Q C 2.276 178.269 176.000 -0.011 0.000 0.977 29 Q CA 1.537 57.332 55.803 -0.014 0.000 0.850 29 Q CB -0.096 28.634 28.738 -0.012 0.000 0.901 29 Q HN 0.475 nan 8.270 nan 0.000 0.429 30 I N 0.173 120.740 120.570 -0.006 0.000 2.252 30 I HA -0.232 3.938 4.170 0.000 0.000 0.245 30 I C 2.309 178.424 176.117 -0.003 0.000 1.102 30 I CA 0.747 62.047 61.300 0.000 0.000 1.385 30 I CB -0.269 37.736 38.000 0.008 0.000 1.064 30 I HN 0.008 nan 8.210 nan 0.000 0.414 31 V N 1.204 121.111 119.914 -0.010 0.000 2.295 31 V HA -0.276 3.844 4.120 0.000 0.000 0.246 31 V C 2.406 178.486 176.094 -0.023 0.000 1.049 31 V CA 1.761 64.049 62.300 -0.020 0.000 1.024 31 V CB -0.437 31.369 31.823 -0.028 0.000 0.648 31 V HN 0.360 nan 8.190 nan 0.000 0.447 32 L N -0.371 120.836 121.223 -0.026 0.000 2.083 32 L HA -0.238 4.102 4.340 0.000 0.000 0.209 32 L C 2.623 179.472 176.870 -0.035 0.000 1.083 32 L CA 1.986 56.803 54.840 -0.037 0.000 0.752 32 L CB -0.563 41.474 42.059 -0.037 0.000 0.899 32 L HN 0.439 nan 8.230 nan 0.000 0.433 33 Q N -0.601 119.187 119.800 -0.020 0.000 2.083 33 Q HA -0.194 4.146 4.340 0.000 0.000 0.198 33 Q C 2.166 178.169 176.000 0.005 0.000 0.969 33 Q CA 1.137 56.934 55.803 -0.010 0.000 0.838 33 Q CB 0.212 28.948 28.738 -0.004 0.000 0.900 33 Q HN 0.457 nan 8.270 nan 0.000 0.436 34 Q N 0.303 120.109 119.800 0.010 0.000 2.250 34 Q HA 0.053 4.393 4.340 0.000 0.000 0.200 34 Q C 1.239 177.264 176.000 0.042 0.000 0.941 34 Q CA 0.750 56.569 55.803 0.027 0.000 0.872 34 Q CB 0.424 29.178 28.738 0.025 0.000 0.965 34 Q HN 0.346 nan 8.270 nan 0.000 0.480 35 S N -0.568 115.147 115.700 0.024 0.000 2.634 35 S HA 0.321 4.791 4.470 0.000 0.000 0.261 35 S C -0.581 174.064 174.600 0.074 0.000 1.271 35 S CA -0.634 57.591 58.200 0.042 0.000 0.985 35 S CB 0.785 63.986 63.200 0.003 0.000 0.968 35 S HN 0.205 nan 8.310 nan 0.000 0.568 36 Y N 0.840 121.119 120.300 -0.035 0.000 2.391 36 Y HA 0.525 5.075 4.550 0.000 0.000 0.341 36 Y C -2.829 173.015 175.900 -0.093 0.000 0.965 36 Y CA -2.284 55.785 58.100 -0.052 0.000 1.067 36 Y CB 1.907 40.343 38.460 -0.041 0.000 1.199 36 Y HN 0.517 nan 8.280 nan 0.000 0.450 37 P HA 0.234 nan 4.420 nan 0.000 0.276 37 P C -1.402 175.742 177.300 -0.261 0.000 1.230 37 P CA 0.031 62.914 63.100 -0.362 0.000 0.776 37 P CB 1.054 32.514 31.700 -0.400 0.000 0.888 38 V N 4.734 124.434 119.914 -0.357 0.000 2.760 38 V HA 0.466 4.586 4.120 0.000 0.000 0.309 38 V C -0.276 175.628 176.094 -0.316 0.000 1.077 38 V CA -0.633 61.449 62.300 -0.364 0.000 0.910 38 V CB 2.344 33.753 31.823 -0.690 0.000 1.008 38 V HN 0.472 nan 8.190 nan 0.000 0.424 39 I N 3.702 124.225 120.570 -0.079 0.000 2.418 39 I HA 0.627 4.797 4.170 0.000 0.000 0.287 39 I C -0.743 175.491 176.117 0.196 0.000 1.008 39 I CA -0.094 61.251 61.300 0.074 0.000 1.104 39 I CB 1.519 39.555 38.000 0.060 0.000 1.264 39 I HN 0.843 nan 8.210 nan 0.000 0.438 40 Q N 6.678 126.681 119.800 0.340 0.000 2.331 40 Q HA 0.296 4.636 4.340 0.000 0.000 0.272 40 Q C -1.442 174.783 176.000 0.375 0.000 1.062 40 Q CA -0.756 55.269 55.803 0.368 0.000 0.806 40 Q CB 2.245 31.199 28.738 0.360 0.000 1.312 40 Q HN 0.728 nan 8.270 nan 0.000 0.431 41 Q N 2.044 121.998 119.800 0.256 0.000 2.311 41 Q HA 0.166 4.506 4.340 0.000 0.000 0.272 41 Q C 0.203 176.214 176.000 0.018 0.000 1.012 41 Q CA 0.176 55.923 55.803 -0.092 0.000 0.891 41 Q CB 0.976 29.584 28.738 -0.218 0.000 1.201 41 Q HN 0.643 nan 8.270 nan 0.000 0.391 42 V N 0.088 120.008 119.914 0.011 0.000 3.572 42 V HA 0.430 4.550 4.120 0.000 0.000 0.260 42 V C 0.072 176.180 176.094 0.023 0.000 1.324 42 V CA 0.422 62.758 62.300 0.060 0.000 1.068 42 V CB 0.401 32.300 31.823 0.128 0.000 0.837 42 V HN 0.834 nan 8.190 nan 0.000 0.450 43 E N -0.618 119.574 120.200 -0.014 0.000 2.400 43 E HA 0.520 4.870 4.350 0.000 0.000 0.285 43 E C -1.581 174.963 176.600 -0.094 0.000 1.005 43 E CA -0.294 56.095 56.400 -0.018 0.000 0.816 43 E CB 2.193 31.936 29.700 0.071 0.000 1.220 43 E HN 0.269 nan 8.360 nan 0.000 0.426 44 T N 2.561 116.997 114.554 -0.198 0.000 2.909 44 T HA 0.559 4.909 4.350 0.000 0.000 0.299 44 T C -1.393 173.004 174.700 -0.503 0.000 1.073 44 T CA -0.641 61.249 62.100 -0.350 0.000 0.999 44 T CB 1.780 70.514 68.868 -0.223 0.000 1.098 44 T HN 0.475 nan 8.240 nan 0.000 0.477 45 Q N 0.793 120.110 119.800 -0.806 0.000 2.438 45 Q HA 0.555 4.895 4.340 0.000 0.000 0.272 45 Q C -1.824 173.880 176.000 -0.493 0.000 0.994 45 Q CA -0.582 54.825 55.803 -0.660 0.000 0.887 45 Q CB 1.929 30.168 28.738 -0.832 0.000 1.432 45 Q HN 0.656 nan 8.270 nan 0.000 0.392 46 T N 3.631 118.055 114.554 -0.217 0.000 2.841 46 T HA 0.815 5.165 4.350 0.000 0.000 0.283 46 T C -1.158 173.561 174.700 0.031 0.000 1.000 46 T CA -0.399 61.612 62.100 -0.147 0.000 0.977 46 T CB 0.468 69.253 68.868 -0.139 0.000 0.979 46 T HN 0.476 nan 8.240 nan 0.000 0.446 47 F N -0.495 119.360 119.950 -0.158 0.000 2.779 47 F HA 0.740 5.267 4.527 0.000 0.000 0.316 47 F C -1.731 174.052 175.800 -0.028 0.000 1.164 47 F CA -1.262 56.710 58.000 -0.046 0.000 0.924 47 F CB 1.242 40.281 39.000 0.065 0.000 1.348 47 F HN 0.330 nan 8.300 nan 0.000 0.467 48 D N 1.379 121.861 120.400 0.136 0.000 2.381 48 D HA 0.427 5.067 4.640 0.000 0.000 0.235 48 D C -2.170 174.267 176.300 0.228 0.000 1.068 48 D CA -2.407 51.625 54.000 0.053 0.000 0.832 48 D CB 2.290 43.142 40.800 0.087 0.000 1.101 48 D HN 0.205 nan 8.370 nan 0.000 0.515 49 P HA -0.117 nan 4.420 nan 0.000 0.220 49 P C 0.902 178.329 177.300 0.211 0.000 1.144 49 P CA 0.998 64.236 63.100 0.230 0.000 0.800 49 P CB 0.313 32.022 31.700 0.014 0.000 0.772 50 A N -0.739 122.191 122.820 0.183 0.000 2.015 50 A HA -0.172 4.148 4.320 0.000 0.000 0.219 50 A C 2.057 179.714 177.584 0.122 0.000 1.163 50 A CA 1.576 53.703 52.037 0.150 0.000 0.646 50 A CB -0.822 18.255 19.000 0.129 0.000 0.806 50 A HN 0.162 nan 8.150 nan 0.000 0.448 51 N N -1.412 117.370 118.700 0.137 0.000 2.387 51 N HA 0.103 4.843 4.740 0.000 0.000 0.176 51 N C 0.747 176.297 175.510 0.067 0.000 1.022 51 N CA 0.574 53.685 53.050 0.100 0.000 0.883 51 N CB 0.206 38.759 38.487 0.110 0.000 1.019 51 N HN 0.558 nan 8.380 nan 0.000 0.435 52 R N -0.742 119.822 120.500 0.107 0.000 2.664 52 R HA 0.262 4.602 4.340 0.000 0.000 0.266 52 R C -0.927 175.373 176.300 -0.001 0.000 1.046 52 R CA -0.070 56.000 56.100 -0.049 0.000 0.885 52 R CB 0.729 30.888 30.300 -0.234 0.000 1.254 52 R HN 0.059 nan 8.270 nan 0.000 0.465 53 S N 0.104 115.724 115.700 -0.134 0.000 2.800 53 S HA 0.214 4.684 4.470 0.000 0.000 0.266 53 S C -0.678 173.937 174.600 0.024 0.000 1.029 53 S CA -0.319 57.932 58.200 0.085 0.000 1.302 53 S CB 0.858 64.184 63.200 0.210 0.000 1.212 53 S HN 0.146 nan 8.310 nan 0.000 0.683 54 V N 2.882 122.579 119.914 -0.363 0.000 2.448 54 V HA 0.678 4.798 4.120 0.000 0.000 0.295 54 V C -1.345 174.362 176.094 -0.644 0.000 1.025 54 V CA -0.423 61.699 62.300 -0.298 0.000 0.859 54 V CB 1.002 32.691 31.823 -0.223 0.000 0.988 54 V HN 0.425 nan 8.190 nan 0.000 0.431 55 F N 2.141 122.018 119.950 -0.121 0.000 2.576 55 F HA 0.509 5.036 4.527 0.000 0.000 0.313 55 F C -0.073 175.646 175.800 -0.135 0.000 1.078 55 F CA -0.850 57.080 58.000 -0.117 0.000 0.921 55 F CB 1.963 40.908 39.000 -0.091 0.000 1.232 55 F HN 0.382 nan 8.300 nan 0.000 0.459 56 D N 2.591 123.026 120.400 0.059 0.000 2.453 56 D HA 0.361 5.001 4.640 0.000 0.000 0.238 56 D C -1.178 175.128 176.300 0.010 0.000 1.088 56 D CA -0.085 53.906 54.000 -0.016 0.000 0.854 56 D CB 1.645 42.411 40.800 -0.056 0.000 1.076 56 D HN 0.220 nan 8.370 nan 0.000 0.533 57 V N 3.364 123.258 119.914 -0.035 0.000 2.546 57 V HA 0.276 4.396 4.120 0.000 0.000 0.284 57 V C 0.687 176.742 176.094 -0.064 0.000 1.050 57 V CA -0.226 62.058 62.300 -0.027 0.000 0.981 57 V CB 1.681 33.458 31.823 -0.077 0.000 0.990 57 V HN 0.530 nan 8.190 nan 0.000 0.474 58 T N 7.275 121.815 114.554 -0.023 0.000 2.801 58 T HA 0.385 4.735 4.350 0.000 0.000 0.306 58 T C -2.333 172.372 174.700 0.009 0.000 1.020 58 T CA -0.869 61.218 62.100 -0.022 0.000 0.948 58 T CB 1.204 70.066 68.868 -0.010 0.000 0.962 58 T HN 0.474 nan 8.240 nan 0.000 0.465 59 P HA 0.387 nan 4.420 nan 0.000 0.273 59 P C -0.713 176.646 177.300 0.098 0.000 1.250 59 P CA -0.562 62.623 63.100 0.141 0.000 0.793 59 P CB 0.473 32.359 31.700 0.311 0.000 1.011 60 A N 1.173 124.043 122.820 0.083 0.000 2.327 60 A HA 0.230 4.550 4.320 0.000 0.000 0.283 60 A C 0.010 177.570 177.584 -0.040 0.000 1.127 60 A CA -0.475 51.559 52.037 -0.004 0.000 0.810 60 A CB -0.375 18.589 19.000 -0.060 0.000 1.066 60 A HN 0.573 nan 8.150 nan 0.000 0.492 61 N N 0.911 119.588 118.700 -0.038 0.000 2.868 61 N HA 0.363 5.103 4.740 0.000 0.000 0.252 61 N C -1.167 174.296 175.510 -0.080 0.000 1.130 61 N CA -0.030 53.001 53.050 -0.033 0.000 1.026 61 N CB 0.940 39.427 38.487 0.000 0.000 1.335 61 N HN 0.390 nan 8.380 nan 0.000 0.516 62 V N 1.558 121.367 119.914 -0.176 0.000 2.733 62 V HA 0.676 4.796 4.120 0.000 0.000 0.306 62 V C 0.637 176.626 176.094 -0.175 0.000 1.084 62 V CA 0.174 62.348 62.300 -0.211 0.000 0.905 62 V CB 0.942 32.538 31.823 -0.378 0.000 1.010 62 V HN 0.758 nan 8.190 nan 0.000 0.424 63 G N 6.259 115.039 108.800 -0.032 0.000 2.594 63 G HA2 -0.266 3.694 3.960 0.000 0.000 0.297 63 G HA3 -0.266 3.694 3.960 0.000 0.000 0.297 63 G C -0.096 174.811 174.900 0.011 0.000 1.273 63 G CA 0.545 45.655 45.100 0.017 0.000 0.974 63 G HN 1.247 nan 8.290 nan 0.000 0.552 64 I N 0.764 121.362 120.570 0.046 0.000 2.312 64 I HA 0.373 4.543 4.170 0.000 0.000 0.290 64 I C 0.390 176.547 176.117 0.066 0.000 1.008 64 I CA -0.721 60.597 61.300 0.031 0.000 1.226 64 I CB 1.570 39.574 38.000 0.006 0.000 1.371 64 I HN 0.320 nan 8.210 nan 0.000 0.468 65 V N 7.708 127.632 119.914 0.017 0.000 2.461 65 V HA 0.182 4.302 4.120 0.000 0.000 0.275 65 V C 0.924 176.958 176.094 -0.101 0.000 1.047 65 V CA -0.280 61.993 62.300 -0.044 0.000 0.955 65 V CB 1.113 32.864 31.823 -0.120 0.000 0.988 65 V HN 0.754 nan 8.190 nan 0.000 0.471 66 K N 2.932 123.274 120.400 -0.097 0.000 2.276 66 K HA 0.458 4.778 4.320 0.000 0.000 0.198 66 K C 0.809 177.318 176.600 -0.151 0.000 1.052 66 K CA 0.724 56.993 56.287 -0.029 0.000 0.984 66 K CB 0.761 33.328 32.500 0.112 0.000 0.836 66 K HN 0.899 nan 8.250 nan 0.000 0.490 67 G N 0.217 108.711 108.800 -0.511 0.000 2.320 67 G HA2 0.389 4.349 3.960 0.000 0.000 0.296 67 G HA3 0.389 4.349 3.960 0.000 0.000 0.296 67 G C -1.974 172.059 174.900 -1.445 0.000 1.306 67 G CA -0.995 43.439 45.100 -1.109 0.000 0.836 67 G HN -0.002 nan 8.290 nan 0.000 0.517 68 F N -0.455 118.894 119.950 -1.002 0.000 2.547 68 F HA 0.641 5.168 4.527 0.000 0.000 0.316 68 F C -0.225 175.437 175.800 -0.230 0.000 1.121 68 F CA -0.806 56.952 58.000 -0.404 0.000 0.911 68 F CB 2.397 41.260 39.000 -0.228 0.000 1.179 68 F HN 0.413 nan 8.300 nan 0.000 0.443 69 L N 4.622 126.100 121.223 0.425 0.000 2.265 69 L HA 0.697 5.037 4.340 0.000 0.000 0.289 69 L C -1.032 176.176 176.870 0.563 0.000 1.033 69 L CA -0.477 54.751 54.840 0.647 0.000 0.814 69 L CB 1.070 43.562 42.059 0.721 0.000 1.203 69 L HN 0.400 nan 8.230 nan 0.000 0.423 70 V N 5.647 125.857 119.914 0.493 0.000 2.347 70 V HA 0.400 4.520 4.120 0.000 0.000 0.280 70 V C 0.040 176.329 176.094 0.325 0.000 1.021 70 V CA -0.789 61.741 62.300 0.383 0.000 0.847 70 V CB 1.186 33.166 31.823 0.263 0.000 0.990 70 V HN 0.713 nan 8.190 nan 0.000 0.444 71 K N 4.281 124.788 120.400 0.178 0.000 2.211 71 K HA 0.704 5.024 4.320 0.000 0.000 0.275 71 K C -1.391 175.207 176.600 -0.003 0.000 1.024 71 K CA -0.389 55.747 56.287 -0.252 0.000 0.887 71 K CB 1.598 33.959 32.500 -0.231 0.000 1.084 71 K HN 0.504 nan 8.250 nan 0.000 0.463 72 V N 3.528 123.425 119.914 -0.029 0.000 2.531 72 V HA 0.360 4.480 4.120 0.000 0.000 0.301 72 V C -0.378 175.747 176.094 0.051 0.000 1.034 72 V CA -0.833 61.551 62.300 0.140 0.000 0.865 72 V CB 1.669 33.703 31.823 0.350 0.000 0.995 72 V HN 1.000 nan 8.190 nan 0.000 0.424 73 T N 1.327 115.900 114.554 0.032 0.000 2.887 73 T HA 0.957 5.307 4.350 0.000 0.000 0.288 73 T C -0.489 174.227 174.700 0.028 0.000 1.021 73 T CA -0.538 61.580 62.100 0.030 0.000 1.000 73 T CB 2.271 71.143 68.868 0.007 0.000 1.034 73 T HN 1.354 nan 8.240 nan 0.000 0.467 74 A N 0.835 123.706 122.820 0.085 0.000 2.594 74 A HA 0.909 5.229 4.320 0.000 0.000 0.295 74 A C -0.957 176.718 177.584 0.152 0.000 1.071 74 A CA -0.807 51.311 52.037 0.135 0.000 0.685 74 A CB 1.270 20.454 19.000 0.308 0.000 1.285 74 A HN 1.659 nan 8.150 nan 0.000 0.405 75 A N 1.352 124.265 122.820 0.154 0.000 2.318 75 A HA 0.766 5.086 4.320 0.000 0.000 0.317 75 A C -0.835 176.815 177.584 0.110 0.000 1.159 75 A CA -0.288 51.808 52.037 0.099 0.000 0.799 75 A CB 0.374 19.402 19.000 0.047 0.000 1.194 75 A HN 0.747 nan 8.150 nan 0.000 0.479 76 I N 2.095 122.675 120.570 0.017 0.000 2.406 76 I HA 0.340 4.510 4.170 0.000 0.000 0.290 76 I C -0.262 175.759 176.117 -0.161 0.000 0.999 76 I CA -0.229 61.007 61.300 -0.107 0.000 1.124 76 I CB 2.412 40.326 38.000 -0.142 0.000 1.289 76 I HN 0.560 nan 8.210 nan 0.000 0.441 77 T N 4.458 118.900 114.554 -0.186 0.000 2.771 77 T HA 0.214 4.564 4.350 0.000 0.000 0.281 77 T C -0.052 174.492 174.700 -0.260 0.000 0.982 77 T CA -0.536 61.457 62.100 -0.179 0.000 0.978 77 T CB 0.799 69.601 68.868 -0.110 0.000 0.930 77 T HN 0.383 nan 8.240 nan 0.000 0.447 78 N N 2.954 121.514 118.700 -0.233 0.000 2.521 78 N HA 0.073 4.813 4.740 0.000 0.000 0.236 78 N C 0.653 176.083 175.510 -0.132 0.000 1.067 78 N CA -0.245 52.668 53.050 -0.228 0.000 0.939 78 N CB 0.192 38.556 38.487 -0.204 0.000 1.201 78 N HN 0.666 nan 8.380 nan 0.000 0.511 79 N N 2.278 120.903 118.700 -0.125 0.000 2.383 79 N HA -0.109 4.631 4.740 0.000 0.000 0.192 79 N C -0.191 175.287 175.510 -0.054 0.000 1.141 79 N CA -0.205 52.796 53.050 -0.083 0.000 0.851 79 N CB 0.105 38.539 38.487 -0.088 0.000 0.976 79 N HN 0.566 nan 8.380 nan 0.000 0.465 80 H N -0.307 118.696 119.070 -0.112 0.000 2.852 80 H HA 0.166 4.722 4.556 0.000 0.000 0.362 80 H C 1.243 176.532 175.328 -0.065 0.000 1.122 80 H CA 0.743 56.741 56.048 -0.084 0.000 1.419 80 H CB 1.342 31.053 29.762 -0.085 0.000 1.401 80 H HN 0.178 nan 8.280 nan 0.000 0.609 81 A N 2.402 125.016 122.820 -0.343 0.000 1.898 81 A HA -0.112 4.208 4.320 0.000 0.000 0.216 81 A C 1.883 179.496 177.584 0.048 0.000 1.181 81 A CA 2.081 54.037 52.037 -0.135 0.000 0.620 81 A CB -0.468 18.410 19.000 -0.204 0.000 0.819 81 A HN 0.870 nan 8.150 nan 0.000 0.442 82 T N -4.815 109.902 114.554 0.272 0.000 3.046 82 T HA 0.207 4.557 4.350 0.000 0.000 0.270 82 T C -0.076 174.702 174.700 0.129 0.000 0.920 82 T CA -0.296 61.911 62.100 0.178 0.000 0.874 82 T CB 0.206 69.141 68.868 0.111 0.000 1.214 82 T HN 0.177 nan 8.240 nan 0.000 0.536 83 E N 1.601 121.864 120.200 0.106 0.000 2.204 83 E HA 0.755 5.105 4.350 0.000 0.000 0.276 83 E C -0.251 176.236 176.600 -0.187 0.000 0.974 83 E CA -0.450 55.819 56.400 -0.218 0.000 0.815 83 E CB 2.016 31.364 29.700 -0.588 0.000 1.119 83 E HN 0.515 nan 8.360 nan 0.000 0.393 84 A N 1.915 124.661 122.820 -0.124 0.000 2.247 84 A HA 0.727 5.047 4.320 0.000 0.000 0.313 84 A C -0.111 177.418 177.584 -0.091 0.000 1.109 84 A CA -0.542 51.438 52.037 -0.095 0.000 0.890 84 A CB 0.782 19.751 19.000 -0.052 0.000 1.239 84 A HN 0.399 nan 8.150 nan 0.000 0.506 85 V N -4.076 115.803 119.914 -0.059 0.000 3.078 85 V HA 0.950 5.070 4.120 0.000 0.000 0.311 85 V C -0.243 175.934 176.094 0.138 0.000 1.138 85 V CA -0.330 61.984 62.300 0.024 0.000 1.007 85 V CB 1.126 32.965 31.823 0.027 0.000 1.045 85 V HN 1.911 nan 8.190 nan 0.000 0.432 86 A N 2.442 125.401 122.820 0.231 0.000 2.454 86 A HA 0.852 5.172 4.320 0.000 0.000 0.302 86 A C -0.561 177.154 177.584 0.219 0.000 1.079 86 A CA -0.994 51.197 52.037 0.257 0.000 0.731 86 A CB 1.466 20.530 19.000 0.107 0.000 1.299 86 A HN 1.105 nan 8.150 nan 0.000 0.413 87 L N 1.884 123.125 121.223 0.030 0.000 2.543 87 L HA 0.124 4.464 4.340 0.000 0.000 0.285 87 L C 1.489 178.259 176.870 -0.167 0.000 1.236 87 L CA 0.160 54.809 54.840 -0.318 0.000 0.871 87 L CB 0.373 42.279 42.059 -0.255 0.000 1.121 87 L HN 0.997 nan 8.230 nan 0.000 0.501 88 T N -1.878 112.549 114.554 -0.212 0.000 2.770 88 T HA 0.084 4.434 4.350 0.000 0.000 0.281 88 T C 0.757 175.369 174.700 -0.146 0.000 0.981 88 T CA -0.787 61.206 62.100 -0.179 0.000 0.955 88 T CB 0.786 69.513 68.868 -0.235 0.000 1.060 88 T HN 0.504 nan 8.240 nan 0.000 0.531 89 D N -0.223 120.064 120.400 -0.190 0.000 2.178 89 D HA -0.016 4.624 4.640 0.000 0.000 0.201 89 D C 1.527 177.969 176.300 0.237 0.000 0.980 89 D CA 1.062 55.042 54.000 -0.033 0.000 0.842 89 D CB -0.227 40.506 40.800 -0.111 0.000 0.948 89 D HN 0.472 nan 8.370 nan 0.000 0.472 90 F N 0.189 120.064 119.950 -0.124 0.000 2.473 90 F HA 0.245 4.772 4.527 0.000 0.000 0.294 90 F C 2.186 177.932 175.800 -0.091 0.000 1.103 90 F CA 0.414 58.377 58.000 -0.062 0.000 1.442 90 F CB -0.950 37.982 39.000 -0.114 0.000 1.097 90 F HN -0.027 nan 8.300 nan 0.000 0.547 91 G N 2.677 111.494 108.800 0.028 0.000 2.672 91 G HA2 -0.339 3.621 3.960 0.000 0.000 0.324 91 G HA3 -0.339 3.621 3.960 0.000 0.000 0.324 91 G C -1.118 173.754 174.900 -0.047 0.000 1.286 91 G CA 0.556 45.593 45.100 -0.106 0.000 1.004 91 G HN 0.209 nan 8.290 nan 0.000 0.548 92 P HA 0.037 nan 4.420 nan 0.000 0.228 92 P C 1.603 178.914 177.300 0.019 0.000 1.151 92 P CA 2.278 65.387 63.100 0.015 0.000 0.770 92 P CB -0.379 31.323 31.700 0.003 0.000 0.786 93 A N 0.055 122.847 122.820 -0.047 0.000 2.172 93 A HA -0.094 4.226 4.320 0.000 0.000 0.216 93 A C 1.839 179.558 177.584 0.224 0.000 1.154 93 A CA 0.996 53.000 52.037 -0.055 0.000 0.701 93 A CB -0.972 17.886 19.000 -0.236 0.000 0.789 93 A HN 0.125 nan 8.150 nan 0.000 0.465 94 N N -0.382 118.448 118.700 0.217 0.000 2.268 94 N HA 0.184 4.924 4.740 0.000 0.000 0.204 94 N C 1.055 176.708 175.510 0.238 0.000 1.124 94 N CA 0.077 53.278 53.050 0.251 0.000 0.838 94 N CB 0.104 38.719 38.487 0.213 0.000 0.994 94 N HN 0.468 nan 8.380 nan 0.000 0.489 95 L N -0.254 121.144 121.223 0.291 0.000 2.201 95 L HA -0.004 4.336 4.340 0.000 0.000 0.212 95 L C 0.304 177.352 176.870 0.297 0.000 1.105 95 L CA 0.787 55.827 54.840 0.333 0.000 0.775 95 L CB 0.226 42.504 42.059 0.365 0.000 0.913 95 L HN -0.120 nan 8.230 nan 0.000 0.440 96 V N -0.102 119.911 119.914 0.165 0.000 2.384 96 V HA 0.130 4.250 4.120 0.000 0.000 0.287 96 V C 0.532 176.532 176.094 -0.157 0.000 1.020 96 V CA -0.550 61.615 62.300 -0.225 0.000 0.850 96 V CB 1.711 33.084 31.823 -0.750 0.000 0.987 96 V HN 0.162 nan 8.190 nan 0.000 0.436 97 Q N 3.506 123.225 119.800 -0.136 0.000 2.123 97 Q HA 0.195 4.535 4.340 0.000 0.000 0.196 97 Q C 0.468 176.375 176.000 -0.155 0.000 0.958 97 Q CA 1.017 56.783 55.803 -0.062 0.000 0.841 97 Q CB 0.465 29.200 28.738 -0.005 0.000 0.915 97 Q HN 0.627 nan 8.270 nan 0.000 0.455 98 R N -1.055 119.303 120.500 -0.237 0.000 2.710 98 R HA 0.632 4.972 4.340 0.000 0.000 0.270 98 R C -1.379 174.733 176.300 -0.314 0.000 1.021 98 R CA -0.519 55.431 56.100 -0.249 0.000 0.889 98 R CB 2.250 32.451 30.300 -0.165 0.000 1.243 98 R HN -0.187 nan 8.270 nan 0.000 0.464 99 V N 2.564 122.310 119.914 -0.280 0.000 2.841 99 V HA 0.620 4.740 4.120 0.000 0.000 0.310 99 V C -0.770 175.211 176.094 -0.189 0.000 1.090 99 V CA -0.678 61.458 62.300 -0.274 0.000 0.930 99 V CB 2.328 33.965 31.823 -0.310 0.000 1.014 99 V HN 0.565 nan 8.190 nan 0.000 0.425 100 I N 3.689 124.167 120.570 -0.152 0.000 2.607 100 I HA 0.452 4.622 4.170 0.000 0.000 0.290 100 I C -1.741 174.325 176.117 -0.085 0.000 1.129 100 I CA -0.705 60.516 61.300 -0.132 0.000 1.042 100 I CB 2.376 40.309 38.000 -0.112 0.000 1.242 100 I HN 0.688 nan 8.210 nan 0.000 0.421 101 Y N 6.254 126.410 120.300 -0.241 0.000 2.376 101 Y HA 0.593 5.143 4.550 0.000 0.000 0.340 101 Y C -1.709 174.066 175.900 -0.208 0.000 0.965 101 Y CA -0.696 57.297 58.100 -0.178 0.000 1.078 101 Y CB 1.281 39.644 38.460 -0.162 0.000 1.193 101 Y HN 0.361 nan 8.280 nan 0.000 0.452 102 Y N 4.653 124.445 120.300 -0.847 0.000 2.364 102 Y HA 0.294 4.844 4.550 0.000 0.000 0.340 102 Y C -0.101 175.259 175.900 -0.899 0.000 0.975 102 Y CA -1.029 56.730 58.100 -0.568 0.000 1.089 102 Y CB 1.167 39.441 38.460 -0.311 0.000 1.192 102 Y HN 0.716 nan 8.280 nan 0.000 0.454 103 D N 2.685 122.937 120.400 -0.247 0.000 2.451 103 D HA 0.238 4.878 4.640 0.000 0.000 0.259 103 D C -2.208 174.092 176.300 0.001 0.000 1.201 103 D CA -2.288 51.665 54.000 -0.078 0.000 1.028 103 D CB 0.386 41.328 40.800 0.237 0.000 1.095 103 D HN 0.169 nan 8.370 nan 0.000 0.539 104 P HA -0.061 nan 4.420 nan 0.000 0.221 104 P C -0.042 177.284 177.300 0.043 0.000 1.145 104 P CA 1.015 64.137 63.100 0.036 0.000 0.795 104 P CB 0.104 31.836 31.700 0.054 0.000 0.775 105 D N -1.682 118.762 120.400 0.073 0.000 2.358 105 D HA 0.034 4.675 4.640 0.000 0.000 0.224 105 D C 0.463 176.808 176.300 0.074 0.000 1.123 105 D CA 0.050 54.092 54.000 0.070 0.000 0.833 105 D CB -1.061 39.790 40.800 0.085 0.000 0.946 105 D HN 0.208 nan 8.370 nan 0.000 0.505 106 N N 0.637 119.383 118.700 0.076 0.000 2.800 106 N HA -0.260 4.480 4.740 0.000 0.000 0.250 106 N C -0.165 175.460 175.510 0.191 0.000 1.078 106 N CA 0.187 53.301 53.050 0.106 0.000 0.804 106 N CB -0.425 38.091 38.487 0.049 0.000 1.135 106 N HN 0.157 nan 8.380 nan 0.000 0.565 107 Q N 1.618 121.522 119.800 0.173 0.000 2.256 107 Q HA 0.355 4.695 4.340 0.000 0.000 0.254 107 Q C -0.516 175.577 176.000 0.154 0.000 0.916 107 Q CA -0.244 55.646 55.803 0.145 0.000 0.932 107 Q CB 0.877 29.678 28.738 0.104 0.000 1.207 107 Q HN 0.182 nan 8.270 nan 0.000 0.426 108 R N 2.945 123.448 120.500 0.004 0.000 2.441 108 R HA 0.283 4.623 4.340 0.000 0.000 0.284 108 R C 0.261 176.570 176.300 0.015 0.000 1.070 108 R CA -0.142 55.862 56.100 -0.160 0.000 1.047 108 R CB 0.689 30.777 30.300 -0.354 0.000 1.016 108 R HN 0.821 nan 8.270 nan 0.000 0.477 109 H N 0.192 119.225 119.070 -0.061 0.000 5.067 109 H HA 0.147 4.703 4.556 0.000 0.000 0.118 109 H C 0.075 175.324 175.328 -0.132 0.000 1.355 109 H CA -0.365 55.663 56.048 -0.034 0.000 0.741 109 H CB 0.280 30.092 29.762 0.083 0.000 1.615 109 H HN 0.380 nan 8.280 nan 0.000 0.266 110 T N 1.535 116.095 114.554 0.010 0.000 2.916 110 T HA 0.088 4.438 4.350 0.000 0.000 0.303 110 T C 0.110 174.746 174.700 -0.108 0.000 1.025 110 T CA 0.467 62.494 62.100 -0.122 0.000 1.142 110 T CB 0.318 69.076 68.868 -0.184 0.000 0.947 110 T HN 0.394 nan 8.240 nan 0.000 0.544 111 E N 2.209 122.349 120.200 -0.100 0.000 2.642 111 E HA 0.431 4.781 4.350 0.000 0.000 0.284 111 E C -0.775 175.782 176.600 -0.071 0.000 1.039 111 E CA -0.474 55.869 56.400 -0.096 0.000 0.777 111 E CB 0.909 30.562 29.700 -0.079 0.000 1.473 111 E HN 0.589 nan 8.360 nan 0.000 0.388 112 T N 0.976 115.461 114.554 -0.114 0.000 2.671 112 T HA 0.464 4.814 4.350 0.000 0.000 0.300 112 T C -0.912 173.655 174.700 -0.223 0.000 1.238 112 T CA -0.193 61.834 62.100 -0.121 0.000 1.020 112 T CB 1.048 69.914 68.868 -0.003 0.000 1.503 112 T HN 0.419 nan 8.240 nan 0.000 0.497 113 S N -0.053 115.442 115.700 -0.342 0.000 2.617 113 S HA 0.490 4.960 4.470 0.000 0.000 0.269 113 S C 1.618 175.954 174.600 -0.440 0.000 1.292 113 S CA 0.051 57.973 58.200 -0.463 0.000 1.010 113 S CB 0.862 63.546 63.200 -0.861 0.000 0.944 113 S HN 1.071 nan 8.310 nan 0.000 0.536 114 G N 1.069 109.669 108.800 -0.333 0.000 2.418 114 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 114 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 114 G C 1.321 176.211 174.900 -0.018 0.000 1.158 114 G CA 0.749 45.704 45.100 -0.241 0.000 0.771 114 G HN 0.959 nan 8.290 nan 0.000 0.545 115 W N 0.197 121.454 121.300 -0.072 0.000 2.388 115 W HA -0.025 4.635 4.660 0.000 0.000 0.294 115 W C 1.786 177.993 176.519 -0.519 0.000 1.212 115 W CA 0.838 57.955 57.345 -0.381 0.000 1.271 115 W CB -1.033 28.165 29.460 -0.435 0.000 1.126 115 W HN 0.416 nan 8.180 nan 0.000 0.535 116 H N 1.264 119.974 119.070 -0.600 0.000 2.357 116 H HA -0.179 4.377 4.556 0.000 0.000 0.301 116 H C 2.351 177.573 175.328 -0.177 0.000 1.082 116 H CA 1.780 57.607 56.048 -0.369 0.000 1.342 116 H CB -0.122 29.256 29.762 -0.640 0.000 1.389 116 H HN 0.118 nan 8.280 nan 0.000 0.511 117 L N 1.062 122.064 121.223 -0.370 0.000 2.042 117 L HA -0.217 4.123 4.340 0.000 0.000 0.210 117 L C 2.588 179.359 176.870 -0.164 0.000 1.076 117 L CA 2.455 57.112 54.840 -0.305 0.000 0.749 117 L CB -1.110 40.838 42.059 -0.184 0.000 0.893 117 L HN 0.375 nan 8.230 nan 0.000 0.432 118 H N -1.044 117.951 119.070 -0.125 0.000 2.353 118 H HA -0.186 4.370 4.556 0.000 0.000 0.300 118 H C 1.929 177.237 175.328 -0.033 0.000 1.090 118 H CA 2.223 58.192 56.048 -0.132 0.000 1.327 118 H CB -0.583 29.073 29.762 -0.177 0.000 1.383 118 H HN 0.473 nan 8.280 nan 0.000 0.508 119 F N -0.731 119.102 119.950 -0.194 0.000 2.171 119 F HA -0.163 4.364 4.527 0.000 0.000 0.300 119 F C 2.539 178.272 175.800 -0.112 0.000 1.090 119 F CA 0.564 58.502 58.000 -0.104 0.000 1.293 119 F CB -0.059 38.927 39.000 -0.023 0.000 1.013 119 F HN 0.086 nan 8.300 nan 0.000 0.486 120 V N 0.257 120.155 119.914 -0.026 0.000 2.427 120 V HA -0.287 3.833 4.120 0.000 0.000 0.248 120 V C 1.668 177.699 176.094 -0.105 0.000 1.051 120 V CA 1.956 64.223 62.300 -0.055 0.000 1.048 120 V CB -0.772 30.946 31.823 -0.174 0.000 0.666 120 V HN 0.377 nan 8.190 nan 0.000 0.456 121 N N -0.307 118.243 118.700 -0.249 0.000 2.104 121 N HA -0.190 4.550 4.740 0.000 0.000 0.190 121 N C 1.835 177.208 175.510 -0.228 0.000 1.024 121 N CA 1.827 54.610 53.050 -0.445 0.000 0.853 121 N CB -0.198 37.626 38.487 -1.105 0.000 1.008 121 N HN 0.419 nan 8.380 nan 0.000 0.424 122 T N 0.571 115.022 114.554 -0.173 0.000 2.737 122 T HA -0.088 4.262 4.350 0.000 0.000 0.265 122 T C 2.058 176.716 174.700 -0.069 0.000 1.038 122 T CA 1.187 63.255 62.100 -0.055 0.000 1.144 122 T CB -0.331 68.478 68.868 -0.098 0.000 0.866 122 T HN 0.331 nan 8.240 nan 0.000 0.434 123 A N 1.898 124.685 122.820 -0.056 0.000 1.908 123 A HA -0.153 4.167 4.320 0.000 0.000 0.218 123 A C 2.278 179.843 177.584 -0.031 0.000 1.181 123 A CA 1.395 53.361 52.037 -0.117 0.000 0.627 123 A CB -0.332 18.560 19.000 -0.181 0.000 0.818 123 A HN 0.289 nan 8.150 nan 0.000 0.445 124 K N -0.630 119.759 120.400 -0.019 0.000 2.155 124 K HA -0.138 4.182 4.320 0.000 0.000 0.203 124 K C 2.146 178.723 176.600 -0.039 0.000 1.052 124 K CA 1.444 57.709 56.287 -0.036 0.000 0.948 124 K CB -0.238 32.214 32.500 -0.080 0.000 0.728 124 K HN 0.766 nan 8.250 nan 0.000 0.448 125 Q N -0.068 119.727 119.800 -0.008 0.000 2.187 125 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 125 Q C 0.653 176.635 176.000 -0.030 0.000 0.957 125 Q CA 1.316 57.120 55.803 0.002 0.000 0.857 125 Q CB 0.240 29.031 28.738 0.088 0.000 0.929 125 Q HN 0.442 nan 8.270 nan 0.000 0.453 126 G N -0.629 108.146 108.800 -0.043 0.000 2.141 126 G HA2 -0.162 3.798 3.960 0.000 0.000 0.231 126 G HA3 -0.162 3.798 3.960 0.000 0.000 0.231 126 G C -0.060 174.791 174.900 -0.081 0.000 0.984 126 G CA 0.185 45.251 45.100 -0.057 0.000 0.660 126 G HN 0.825 nan 8.290 nan 0.000 0.525 127 A N -1.274 121.495 122.820 -0.085 0.000 2.586 127 A HA 0.795 5.115 4.320 0.000 0.000 0.291 127 A C -3.143 174.398 177.584 -0.070 0.000 1.062 127 A CA -0.764 51.216 52.037 -0.096 0.000 0.666 127 A CB 0.705 19.660 19.000 -0.076 0.000 1.281 127 A HN 0.151 nan 8.150 nan 0.000 0.421 128 P HA 0.117 nan 4.420 nan 0.000 0.258 128 P C -0.350 177.009 177.300 0.099 0.000 1.172 128 P CA 0.552 63.660 63.100 0.014 0.000 0.762 128 P CB -0.161 31.549 31.700 0.017 0.000 0.764 129 F N 5.759 125.710 119.950 0.001 0.000 2.604 129 F HA -0.067 4.460 4.527 0.000 0.000 0.393 129 F C 1.177 176.994 175.800 0.029 0.000 1.043 129 F CA 0.377 58.387 58.000 0.017 0.000 1.227 129 F CB -0.398 38.638 39.000 0.059 0.000 1.016 129 F HN 0.274 nan 8.300 nan 0.000 0.556 130 L N 3.587 124.438 121.223 -0.620 0.000 3.839 130 L HA -0.323 4.017 4.340 0.000 0.000 0.416 130 L C 0.621 177.336 176.870 -0.258 0.000 1.195 130 L CA 0.557 55.051 54.840 -0.577 0.000 0.946 130 L CB -2.341 39.222 42.059 -0.826 0.000 1.891 130 L HN 0.734 nan 8.230 nan 0.000 0.963 131 S N -1.836 113.777 115.700 -0.146 0.000 2.645 131 S HA 0.531 5.001 4.470 0.000 0.000 0.266 131 S C 0.316 174.865 174.600 -0.086 0.000 1.258 131 S CA -0.030 58.124 58.200 -0.077 0.000 0.990 131 S CB 2.194 65.375 63.200 -0.032 0.000 0.967 131 S HN 0.278 nan 8.310 nan 0.000 0.556 132 S N 1.552 117.218 115.700 -0.056 0.000 2.498 132 S HA 0.403 4.873 4.470 0.000 0.000 0.324 132 S C -0.357 174.220 174.600 -0.039 0.000 1.071 132 S CA -0.836 57.335 58.200 -0.049 0.000 1.113 132 S CB -0.044 63.140 63.200 -0.028 0.000 0.976 132 S HN 0.786 nan 8.310 nan 0.000 0.462 133 M N 5.983 125.552 119.600 -0.051 0.000 2.238 133 M HA 0.382 4.862 4.480 0.000 0.000 0.347 133 M C -1.087 175.192 176.300 -0.035 0.000 1.173 133 M CA -0.230 55.042 55.300 -0.047 0.000 1.147 133 M CB 0.636 33.198 32.600 -0.064 0.000 1.547 133 M HN 0.423 nan 8.290 nan 0.000 0.455 134 V N 4.663 124.562 119.914 -0.025 0.000 2.465 134 V HA 0.501 4.621 4.120 0.000 0.000 0.279 134 V C 0.426 176.509 176.094 -0.019 0.000 1.045 134 V CA -0.241 62.051 62.300 -0.013 0.000 0.938 134 V CB 1.063 32.882 31.823 -0.006 0.000 0.986 134 V HN 1.022 nan 8.190 nan 0.000 0.467 135 T N -0.228 114.319 114.554 -0.012 0.000 2.838 135 T HA 0.347 4.697 4.350 0.000 0.000 0.292 135 T C 0.259 174.961 174.700 0.004 0.000 1.113 135 T CA -0.279 61.812 62.100 -0.016 0.000 1.008 135 T CB 1.903 70.747 68.868 -0.040 0.000 1.259 135 T HN 0.632 nan 8.240 nan 0.000 0.520 136 D N -0.060 120.341 120.400 0.002 0.000 2.336 136 D HA 0.074 4.714 4.640 0.000 0.000 0.229 136 D C 0.657 176.973 176.300 0.027 0.000 1.061 136 D CA -0.177 53.830 54.000 0.012 0.000 0.875 136 D CB -0.381 40.423 40.800 0.005 0.000 0.904 136 D HN 0.390 nan 8.370 nan 0.000 0.525 137 S N 1.787 117.513 115.700 0.043 0.000 2.544 137 S HA 0.080 4.550 4.470 0.000 0.000 0.290 137 S C -1.047 173.606 174.600 0.088 0.000 1.276 137 S CA -0.928 57.322 58.200 0.085 0.000 1.075 137 S CB 0.996 64.294 63.200 0.164 0.000 0.849 137 S HN 0.100 nan 8.310 nan 0.000 0.494 138 P HA 0.067 nan 4.420 nan 0.000 0.225 138 P C 0.115 177.430 177.300 0.025 0.000 1.156 138 P CA 0.323 63.445 63.100 0.037 0.000 0.787 138 P CB -0.040 31.674 31.700 0.023 0.000 0.802 139 I N 1.167 121.764 120.570 0.046 0.000 2.648 139 I HA -0.020 4.150 4.170 0.000 0.000 0.284 139 I C 1.321 177.379 176.117 -0.100 0.000 1.153 139 I CA 0.274 61.541 61.300 -0.055 0.000 1.426 139 I CB 0.181 38.139 38.000 -0.070 0.000 1.381 139 I HN -0.270 nan 8.210 nan 0.000 0.571 140 K N 6.635 126.928 120.400 -0.178 0.000 3.233 140 K HA 0.085 4.405 4.320 0.000 0.000 0.283 140 K C -0.709 175.800 176.600 -0.152 0.000 1.209 140 K CA -0.007 56.206 56.287 -0.124 0.000 1.197 140 K CB -0.564 31.883 32.500 -0.088 0.000 1.431 140 K HN 0.388 nan 8.250 nan 0.000 0.326 141 Y N 0.427 120.715 120.300 -0.020 0.000 2.296 141 Y HA 0.303 4.853 4.550 0.000 0.000 0.343 141 Y C 1.546 177.432 175.900 -0.023 0.000 1.292 141 Y CA 0.576 58.661 58.100 -0.025 0.000 1.490 141 Y CB 0.917 39.360 38.460 -0.028 0.000 1.359 141 Y HN 0.449 nan 8.280 nan 0.000 0.599 142 G N 0.164 109.057 108.800 0.155 0.000 2.332 142 G HA2 -0.044 3.916 3.960 0.000 0.000 0.265 142 G HA3 -0.044 3.916 3.960 0.000 0.000 0.265 142 G C -1.790 173.133 174.900 0.038 0.000 1.329 142 G CA -0.862 44.282 45.100 0.073 0.000 0.949 142 G HN 0.525 nan 8.290 nan 0.000 0.476 143 D N 0.523 120.936 120.400 0.021 0.000 2.508 143 D HA 0.443 5.083 4.640 0.000 0.000 0.224 143 D C 1.376 177.683 176.300 0.011 0.000 1.171 143 D CA 0.095 54.102 54.000 0.011 0.000 1.006 143 D CB 0.694 41.501 40.800 0.011 0.000 1.073 143 D HN 0.244 nan 8.370 nan 0.000 0.513 144 V N 2.833 122.752 119.914 0.009 0.000 2.575 144 V HA -0.031 4.089 4.120 0.000 0.000 0.242 144 V C 1.878 177.975 176.094 0.005 0.000 1.045 144 V CA 0.783 63.086 62.300 0.004 0.000 1.065 144 V CB -0.123 31.699 31.823 -0.002 0.000 0.717 144 V HN 0.555 nan 8.190 nan 0.000 0.467 145 M N -0.413 119.189 119.600 0.003 0.000 2.371 145 M HA 0.283 4.763 4.480 0.000 0.000 0.246 145 M C 0.368 176.682 176.300 0.023 0.000 1.103 145 M CA 0.090 55.395 55.300 0.009 0.000 1.010 145 M CB -0.648 31.948 32.600 -0.006 0.000 1.457 145 M HN 0.387 nan 8.290 nan 0.000 0.486 146 N N 1.152 119.865 118.700 0.021 0.000 2.699 146 N HA -0.142 4.598 4.740 0.000 0.000 0.256 146 N C 1.022 176.570 175.510 0.063 0.000 0.993 146 N CA 0.264 53.336 53.050 0.038 0.000 0.759 146 N CB -1.231 37.284 38.487 0.047 0.000 0.906 146 N HN 0.156 nan 8.380 nan 0.000 0.541 147 V N -0.198 119.735 119.914 0.032 0.000 2.287 147 V HA -0.110 4.010 4.120 0.000 0.000 0.248 147 V C 1.408 177.599 176.094 0.163 0.000 1.053 147 V CA 1.559 63.889 62.300 0.049 0.000 1.027 147 V CB 0.020 31.761 31.823 -0.138 0.000 0.646 147 V HN 0.410 nan 8.190 nan 0.000 0.447 148 I N 0.428 121.048 120.570 0.084 0.000 2.410 148 I HA 0.486 4.656 4.170 0.000 0.000 0.286 148 I C -1.140 175.014 176.117 0.061 0.000 1.009 148 I CA -0.304 61.056 61.300 0.100 0.000 1.111 148 I CB 1.757 39.796 38.000 0.065 0.000 1.262 148 I HN 0.222 nan 8.210 nan 0.000 0.443 149 D N 5.447 125.888 120.400 0.069 0.000 2.736 149 D HA 0.803 5.443 4.640 0.000 0.000 0.223 149 D C -1.611 174.733 176.300 0.073 0.000 1.231 149 D CA -0.304 53.733 54.000 0.062 0.000 0.818 149 D CB 2.318 43.158 40.800 0.066 0.000 1.587 149 D HN 0.680 nan 8.370 nan 0.000 0.463 150 A N 2.623 125.488 122.820 0.075 0.000 2.555 150 A HA 0.631 4.951 4.320 0.000 0.000 0.297 150 A C -2.847 174.815 177.584 0.130 0.000 1.060 150 A CA -1.205 50.900 52.037 0.114 0.000 0.710 150 A CB 1.154 20.204 19.000 0.084 0.000 1.282 150 A HN 0.433 nan 8.150 nan 0.000 0.399 151 P HA 0.338 nan 4.420 nan 0.000 0.268 151 P C 1.075 178.505 177.300 0.218 0.000 1.204 151 P CA 0.534 63.733 63.100 0.165 0.000 0.768 151 P CB 1.114 32.897 31.700 0.139 0.000 0.842 152 A N 3.027 125.930 122.820 0.138 0.000 1.978 152 A HA -0.021 4.299 4.320 0.000 0.000 0.220 152 A C 1.006 178.708 177.584 0.196 0.000 1.170 152 A CA 1.995 54.107 52.037 0.124 0.000 0.636 152 A CB -0.902 18.142 19.000 0.073 0.000 0.810 152 A HN 0.643 nan 8.150 nan 0.000 0.448 153 T N -3.854 110.806 114.554 0.178 0.000 2.883 153 T HA 0.676 5.026 4.350 0.000 0.000 0.301 153 T C -0.874 173.848 174.700 0.037 0.000 1.158 153 T CA -0.621 61.567 62.100 0.146 0.000 1.007 153 T CB 1.492 70.400 68.868 0.068 0.000 1.186 153 T HN 0.167 nan 8.240 nan 0.000 0.499 154 I N 1.737 122.251 120.570 -0.093 0.000 2.439 154 I HA 0.572 4.742 4.170 0.000 0.000 0.283 154 I C 0.615 176.652 176.117 -0.133 0.000 1.023 154 I CA -1.105 60.085 61.300 -0.182 0.000 1.100 154 I CB 1.446 39.201 38.000 -0.408 0.000 1.238 154 I HN 1.034 nan 8.210 nan 0.000 0.445 155 A N 4.727 127.498 122.820 -0.082 0.000 2.346 155 A HA 0.704 5.024 4.320 0.000 0.000 0.252 155 A C 0.642 178.187 177.584 -0.066 0.000 1.089 155 A CA -0.270 51.731 52.037 -0.060 0.000 0.797 155 A CB 0.439 19.418 19.000 -0.035 0.000 1.047 155 A HN 0.837 nan 8.150 nan 0.000 0.494 156 A N -0.033 122.763 122.820 -0.039 0.000 2.566 156 A HA 0.452 4.772 4.320 0.000 0.000 0.245 156 A C 1.623 179.192 177.584 -0.024 0.000 1.056 156 A CA 0.961 52.992 52.037 -0.011 0.000 0.757 156 A CB -1.115 17.910 19.000 0.043 0.000 0.979 156 A HN 2.751 nan 8.150 nan 0.000 0.508 157 G N 0.884 109.661 108.800 -0.039 0.000 2.199 157 G HA2 0.139 4.099 3.960 0.000 0.000 0.254 157 G HA3 0.139 4.099 3.960 0.000 0.000 0.254 157 G C 0.565 175.433 174.900 -0.055 0.000 0.982 157 G CA 0.571 45.644 45.100 -0.044 0.000 0.632 157 G HN 2.181 nan 8.290 nan 0.000 0.529 158 A N -0.482 122.297 122.820 -0.068 0.000 2.264 158 A HA 0.846 5.166 4.320 0.000 0.000 0.304 158 A C 0.258 177.787 177.584 -0.092 0.000 1.100 158 A CA 0.686 52.681 52.037 -0.070 0.000 0.839 158 A CB 1.051 20.012 19.000 -0.066 0.000 1.121 158 A HN 0.710 nan 8.150 nan 0.000 0.496 159 T N 0.532 115.043 114.554 -0.073 0.000 2.812 159 T HA 0.611 4.961 4.350 0.000 0.000 0.282 159 T C 0.153 174.818 174.700 -0.058 0.000 0.990 159 T CA 0.056 62.112 62.100 -0.074 0.000 0.960 159 T CB 1.497 70.338 68.868 -0.047 0.000 0.948 159 T HN 1.045 nan 8.240 nan 0.000 0.438 160 G N 1.905 110.663 108.800 -0.070 0.000 2.400 160 G HA2 0.635 4.595 3.960 0.000 0.000 0.333 160 G HA3 0.635 4.595 3.960 0.000 0.000 0.333 160 G C -0.879 174.037 174.900 0.027 0.000 1.143 160 G CA -0.576 44.510 45.100 -0.024 0.000 0.914 160 G HN 0.497 nan 8.290 nan 0.000 0.480 161 E N 0.639 120.871 120.200 0.053 0.000 2.158 161 E HA 0.477 4.827 4.350 0.000 0.000 0.271 161 E C -0.907 175.753 176.600 0.100 0.000 0.911 161 E CA -0.516 55.926 56.400 0.070 0.000 0.767 161 E CB 2.377 32.107 29.700 0.050 0.000 1.120 161 E HN 0.133 nan 8.360 nan 0.000 0.405 162 L N 1.416 122.711 121.223 0.121 0.000 2.341 162 L HA 0.538 4.878 4.340 0.000 0.000 0.267 162 L C 0.057 176.991 176.870 0.107 0.000 1.009 162 L CA -0.469 54.450 54.840 0.133 0.000 0.819 162 L CB 2.101 44.271 42.059 0.185 0.000 1.323 162 L HN 0.328 nan 8.230 nan 0.000 0.425 163 T N 2.240 116.851 114.554 0.096 0.000 2.921 163 T HA 0.736 5.086 4.350 0.000 0.000 0.297 163 T C -1.090 173.655 174.700 0.075 0.000 1.013 163 T CA -0.364 61.784 62.100 0.080 0.000 0.990 163 T CB 1.639 70.575 68.868 0.112 0.000 1.023 163 T HN 0.439 nan 8.240 nan 0.000 0.447 164 M N 3.174 122.787 119.600 0.022 0.000 2.501 164 M HA 0.684 5.164 4.480 0.000 0.000 0.293 164 M C -2.375 173.877 176.300 -0.079 0.000 1.192 164 M CA -0.757 54.532 55.300 -0.017 0.000 0.886 164 M CB 1.695 34.261 32.600 -0.057 0.000 1.710 164 M HN 0.619 nan 8.290 nan 0.000 0.457 165 Y N 2.720 122.987 120.300 -0.054 0.000 2.462 165 Y HA 0.706 5.256 4.550 0.000 0.000 0.346 165 Y C -1.529 174.414 175.900 0.073 0.000 0.976 165 Y CA -0.330 57.851 58.100 0.135 0.000 1.044 165 Y CB 2.062 40.657 38.460 0.224 0.000 1.230 165 Y HN 0.623 nan 8.280 nan 0.000 0.455 166 Y N 1.206 121.801 120.300 0.491 0.000 2.477 166 Y HA 0.284 4.834 4.550 0.000 0.000 0.347 166 Y C -1.020 175.097 175.900 0.363 0.000 0.981 166 Y CA -1.554 56.727 58.100 0.302 0.000 1.033 166 Y CB 2.037 40.562 38.460 0.108 0.000 1.245 166 Y HN 0.644 nan 8.280 nan 0.000 0.455 167 W N 5.005 126.388 121.300 0.139 0.000 2.361 167 W HA 0.666 5.326 4.660 0.000 0.000 0.314 167 W C -1.902 174.641 176.519 0.040 0.000 1.041 167 W CA -1.021 56.397 57.345 0.121 0.000 1.241 167 W CB 1.452 30.942 29.460 0.050 0.000 1.279 167 W HN 0.311 nan 8.180 nan 0.000 0.436 168 V N 9.396 129.024 119.914 -0.478 0.000 2.334 168 V HA 0.190 4.310 4.120 0.000 0.000 0.267 168 V C -1.587 174.014 176.094 -0.821 0.000 1.040 168 V CA -1.521 60.511 62.300 -0.447 0.000 0.866 168 V CB 0.942 32.633 31.823 -0.221 0.000 1.019 168 V HN 0.356 nan 8.190 nan 0.000 0.468 169 P HA 0.393 nan 4.420 nan 0.000 0.286 169 P C 0.034 177.234 177.300 -0.167 0.000 1.261 169 P CA -0.311 62.626 63.100 -0.272 0.000 0.821 169 P CB 2.527 34.389 31.700 0.270 0.000 1.013 170 L N 1.306 122.473 121.223 -0.093 0.000 2.675 170 L HA 0.324 4.664 4.340 0.000 0.000 0.178 170 L C 1.362 178.366 176.870 0.224 0.000 1.135 170 L CA 0.100 54.903 54.840 -0.061 0.000 0.855 170 L CB -0.778 41.107 42.059 -0.289 0.000 1.235 170 L HN 0.325 nan 8.230 nan 0.000 0.499 171 A N -0.907 122.013 122.820 0.165 0.000 2.407 171 A HA -0.013 4.307 4.320 0.000 0.000 0.248 171 A C 0.524 178.270 177.584 0.270 0.000 1.082 171 A CA 0.026 52.182 52.037 0.199 0.000 0.785 171 A CB -0.014 19.063 19.000 0.129 0.000 1.020 171 A HN 0.361 nan 8.150 nan 0.000 0.489 172 Y N 2.252 122.556 120.300 0.007 0.000 2.181 172 Y HA -0.024 4.526 4.550 0.000 0.000 0.288 172 Y C 1.276 177.138 175.900 -0.064 0.000 1.146 172 Y CA 1.787 59.727 58.100 -0.268 0.000 1.164 172 Y CB 0.021 38.376 38.460 -0.175 0.000 0.982 172 Y HN 0.878 nan 8.280 nan 0.000 0.515 173 S N -2.423 113.260 115.700 -0.029 0.000 2.790 173 S HA 0.269 4.739 4.470 0.000 0.000 0.292 173 S C 0.347 174.932 174.600 -0.026 0.000 1.197 173 S CA -0.622 57.515 58.200 -0.104 0.000 0.851 173 S CB 1.080 64.202 63.200 -0.129 0.000 1.217 173 S HN 0.082 nan 8.310 nan 0.000 0.526 174 E N 1.096 121.251 120.200 -0.075 0.000 2.274 174 E HA 0.002 4.352 4.350 0.000 0.000 0.194 174 E C 1.690 178.264 176.600 -0.044 0.000 0.996 174 E CA 1.816 58.173 56.400 -0.072 0.000 0.840 174 E CB -0.319 29.309 29.700 -0.119 0.000 0.772 174 E HN 0.847 nan 8.360 nan 0.000 0.491 175 T N -2.436 112.104 114.554 -0.024 0.000 2.985 175 T HA 0.057 4.407 4.350 0.000 0.000 0.254 175 T C 0.445 175.153 174.700 0.014 0.000 1.021 175 T CA -0.306 61.787 62.100 -0.012 0.000 0.957 175 T CB 0.440 69.300 68.868 -0.013 0.000 1.047 175 T HN -0.208 nan 8.240 nan 0.000 0.511 176 D N 1.199 121.630 120.400 0.052 0.000 2.453 176 D HA 0.311 4.951 4.640 0.000 0.000 0.238 176 D C 0.629 176.966 176.300 0.062 0.000 1.088 176 D CA -0.671 53.371 54.000 0.070 0.000 0.854 176 D CB 1.021 41.927 40.800 0.178 0.000 1.076 176 D HN 0.216 nan 8.370 nan 0.000 0.533 177 L N 2.493 123.723 121.223 0.011 0.000 2.627 177 L HA 0.085 4.425 4.340 0.000 0.000 0.233 177 L C 0.775 177.636 176.870 -0.015 0.000 1.144 177 L CA 0.160 55.007 54.840 0.011 0.000 0.892 177 L CB -0.345 41.712 42.059 -0.004 0.000 1.039 177 L HN 0.254 nan 8.230 nan 0.000 0.442 178 T N 0.863 115.367 114.554 -0.083 0.000 2.871 178 T HA 0.225 4.575 4.350 0.000 0.000 0.296 178 T C 1.260 175.915 174.700 -0.074 0.000 0.998 178 T CA 1.056 63.015 62.100 -0.234 0.000 1.162 178 T CB 0.841 69.318 68.868 -0.653 0.000 0.947 178 T HN 0.632 nan 8.240 nan 0.000 0.536 179 G N 2.047 110.841 108.800 -0.011 0.000 2.195 179 G HA2 -0.093 3.867 3.960 0.000 0.000 0.246 179 G HA3 -0.093 3.867 3.960 0.000 0.000 0.246 179 G C 0.363 175.372 174.900 0.183 0.000 0.984 179 G CA -0.030 45.180 45.100 0.183 0.000 0.633 179 G HN 1.159 nan 8.290 nan 0.000 0.525 180 A N -0.476 122.403 122.820 0.099 0.000 2.386 180 A HA 0.650 4.970 4.320 0.000 0.000 0.246 180 A C 0.404 178.028 177.584 0.067 0.000 1.089 180 A CA 0.747 52.818 52.037 0.057 0.000 0.790 180 A CB 0.874 19.894 19.000 0.034 0.000 1.042 180 A HN 1.195 nan 8.150 nan 0.000 0.497 181 V N 1.874 121.805 119.914 0.028 0.000 2.448 181 V HA 0.289 4.409 4.120 0.000 0.000 0.295 181 V C -0.475 175.649 176.094 0.051 0.000 1.025 181 V CA -0.509 61.828 62.300 0.062 0.000 0.859 181 V CB 1.341 33.200 31.823 0.059 0.000 0.988 181 V HN 0.767 nan 8.190 nan 0.000 0.431 182 L N 5.176 126.436 121.223 0.062 0.000 2.325 182 L HA 0.588 4.928 4.340 0.000 0.000 0.284 182 L C 0.869 177.773 176.870 0.058 0.000 1.089 182 L CA 0.710 55.578 54.840 0.047 0.000 0.836 182 L CB 0.991 43.082 42.059 0.054 0.000 1.184 182 L HN 0.748 nan 8.230 nan 0.000 0.444 183 A N 3.278 126.122 122.820 0.040 0.000 2.469 183 A HA 0.213 4.533 4.320 0.000 0.000 0.245 183 A C 1.292 178.892 177.584 0.027 0.000 1.221 183 A CA -0.134 51.926 52.037 0.039 0.000 0.946 183 A CB -0.258 18.762 19.000 0.033 0.000 1.049 183 A HN 0.732 nan 8.150 nan 0.000 0.529 184 N N -0.109 118.612 118.700 0.034 0.000 2.520 184 N HA -0.069 4.671 4.740 0.000 0.000 0.185 184 N C 1.008 176.569 175.510 0.085 0.000 1.068 184 N CA 1.143 54.229 53.050 0.061 0.000 0.911 184 N CB 0.272 38.810 38.487 0.085 0.000 0.961 184 N HN 0.287 nan 8.380 nan 0.000 0.446 185 V N 0.486 120.449 119.914 0.081 0.000 3.271 185 V HA 0.317 4.437 4.120 0.000 0.000 0.327 185 V C -2.446 173.682 176.094 0.057 0.000 1.389 185 V CA -0.465 61.884 62.300 0.082 0.000 1.156 185 V CB -0.345 31.537 31.823 0.098 0.000 1.103 185 V HN 0.127 nan 8.190 nan 0.000 0.453 186 P HA 0.223 nan 4.420 nan 0.000 0.400 186 P C -0.592 176.724 177.300 0.027 0.000 1.528 186 P CA -0.390 62.730 63.100 0.034 0.000 1.457 186 P CB 1.670 33.392 31.700 0.037 0.000 2.968 187 Q N -0.198 119.613 119.800 0.018 0.000 2.364 187 Q HA 0.030 4.370 4.340 0.000 0.000 0.207 187 Q C 0.955 176.959 176.000 0.005 0.000 0.970 187 Q CA 0.695 56.505 55.803 0.011 0.000 0.888 187 Q CB 0.076 28.818 28.738 0.008 0.000 0.951 187 Q HN 0.457 nan 8.270 nan 0.000 0.469 188 S N 1.801 117.504 115.700 0.006 0.000 2.544 188 S HA 0.005 4.475 4.470 0.000 0.000 0.290 188 S C -0.018 174.578 174.600 -0.005 0.000 1.276 188 S CA -0.373 57.826 58.200 -0.003 0.000 1.075 188 S CB 0.292 63.493 63.200 0.002 0.000 0.849 188 S HN 0.223 nan 8.310 nan 0.000 0.494 189 K N 4.327 124.714 120.400 -0.021 0.000 2.202 189 K HA 0.280 4.600 4.320 0.000 0.000 0.264 189 K C -0.111 176.462 176.600 -0.046 0.000 1.010 189 K CA -0.591 55.680 56.287 -0.027 0.000 0.940 189 K CB 0.540 33.017 32.500 -0.038 0.000 0.983 189 K HN 0.615 nan 8.250 nan 0.000 0.475 190 Q N 1.096 120.875 119.800 -0.035 0.000 2.212 190 Q HA 0.324 4.664 4.340 0.000 0.000 0.238 190 Q C -0.770 175.148 176.000 -0.137 0.000 0.955 190 Q CA -0.719 55.031 55.803 -0.088 0.000 0.906 190 Q CB 1.519 30.287 28.738 0.049 0.000 1.215 190 Q HN 0.462 nan 8.270 nan 0.000 0.478 191 R N 1.217 121.569 120.500 -0.246 0.000 2.483 191 R HA 0.378 4.718 4.340 0.000 0.000 0.303 191 R C -1.628 174.556 176.300 -0.193 0.000 0.987 191 R CA -0.735 55.260 56.100 -0.176 0.000 0.881 191 R CB 1.190 31.402 30.300 -0.146 0.000 1.177 191 R HN 0.330 nan 8.270 nan 0.000 0.451 192 L N 3.790 124.909 121.223 -0.173 0.000 2.301 192 L HA 0.390 4.730 4.340 0.000 0.000 0.278 192 L C -0.864 175.907 176.870 -0.165 0.000 1.022 192 L CA -0.256 54.468 54.840 -0.193 0.000 0.854 192 L CB 0.807 42.603 42.059 -0.438 0.000 1.226 192 L HN 0.397 nan 8.230 nan 0.000 0.429 193 K N 6.141 126.472 120.400 -0.114 0.000 2.201 193 K HA 0.597 4.917 4.320 0.000 0.000 0.278 193 K C -1.218 175.259 176.600 -0.204 0.000 1.027 193 K CA -0.408 55.809 56.287 -0.117 0.000 0.909 193 K CB 1.343 33.817 32.500 -0.043 0.000 1.062 193 K HN 0.541 nan 8.250 nan 0.000 0.465 194 L N 2.474 123.551 121.223 -0.244 0.000 2.381 194 L HA 0.359 4.699 4.340 0.000 0.000 0.274 194 L C -0.433 176.201 176.870 -0.394 0.000 0.988 194 L CA -0.621 53.956 54.840 -0.439 0.000 0.824 194 L CB 1.932 43.591 42.059 -0.667 0.000 1.263 194 L HN 0.649 nan 8.230 nan 0.000 0.410 195 E N 3.211 123.159 120.200 -0.420 0.000 2.129 195 E HA 0.449 4.799 4.350 0.000 0.000 0.268 195 E C -1.301 175.122 176.600 -0.296 0.000 0.900 195 E CA -0.608 55.650 56.400 -0.235 0.000 0.755 195 E CB 1.032 30.649 29.700 -0.139 0.000 1.117 195 E HN 0.300 nan 8.360 nan 0.000 0.410 196 F N 1.903 121.865 119.950 0.021 0.000 2.370 196 F HA 0.463 4.990 4.527 0.000 0.000 0.319 196 F C 1.076 176.903 175.800 0.046 0.000 1.129 196 F CA -0.545 57.493 58.000 0.063 0.000 1.109 196 F CB 0.838 39.969 39.000 0.219 0.000 1.262 196 F HN 0.508 nan 8.300 nan 0.000 0.534 197 A N 1.660 124.627 122.820 0.244 0.000 2.448 197 A HA 0.395 4.715 4.320 0.000 0.000 0.239 197 A C -0.260 177.382 177.584 0.097 0.000 1.080 197 A CA -0.163 51.975 52.037 0.170 0.000 0.779 197 A CB -0.198 18.952 19.000 0.249 0.000 1.026 197 A HN 0.893 nan 8.150 nan 0.000 0.499 198 N N -0.714 118.099 118.700 0.188 0.000 3.102 198 N HA 0.255 4.995 4.740 0.000 0.000 0.299 198 N C -0.120 175.639 175.510 0.415 0.000 1.482 198 N CA -0.821 52.368 53.050 0.231 0.000 0.785 198 N CB 0.351 38.947 38.487 0.182 0.000 1.680 198 N HN 0.298 nan 8.380 nan 0.000 0.594 199 N N -0.566 118.402 118.700 0.446 0.000 2.520 199 N HA -0.037 4.703 4.740 0.000 0.000 0.185 199 N C -0.027 175.694 175.510 0.352 0.000 1.068 199 N CA 0.667 54.020 53.050 0.504 0.000 0.911 199 N CB -0.535 38.202 38.487 0.417 0.000 0.961 199 N HN 0.579 nan 8.380 nan 0.000 0.446 200 N N -1.025 117.813 118.700 0.230 0.000 2.388 200 N HA -0.025 4.715 4.740 0.000 0.000 0.176 200 N C 1.503 177.084 175.510 0.117 0.000 1.062 200 N CA 0.803 53.953 53.050 0.167 0.000 0.895 200 N CB 0.389 38.954 38.487 0.131 0.000 1.018 200 N HN 0.244 nan 8.380 nan 0.000 0.456 201 T N -2.849 111.758 114.554 0.088 0.000 3.000 201 T HA 0.311 4.661 4.350 0.000 0.000 0.248 201 T C 1.851 176.516 174.700 -0.058 0.000 1.034 201 T CA 0.159 62.287 62.100 0.046 0.000 1.060 201 T CB 0.096 69.011 68.868 0.078 0.000 0.983 201 T HN 0.039 nan 8.240 nan 0.000 0.482 202 A N 0.808 123.483 122.820 -0.242 0.000 2.066 202 A HA 0.408 4.728 4.320 0.000 0.000 0.218 202 A C 0.290 177.369 177.584 -0.841 0.000 1.157 202 A CA 0.178 51.836 52.037 -0.632 0.000 0.670 202 A CB -0.627 17.772 19.000 -1.002 0.000 0.804 202 A HN 0.600 nan 8.150 nan 0.000 0.453 203 F N -0.854 119.155 119.950 0.098 0.000 2.477 203 F HA 0.648 5.175 4.527 0.000 0.000 0.335 203 F C 0.221 176.055 175.800 0.057 0.000 1.130 203 F CA -0.808 57.234 58.000 0.069 0.000 0.948 203 F CB 1.750 40.769 39.000 0.032 0.000 1.154 203 F HN 0.051 nan 8.300 nan 0.000 0.439 204 A N 2.208 125.139 122.820 0.186 0.000 2.318 204 A HA 0.854 5.174 4.320 0.000 0.000 0.324 204 A C -0.217 177.425 177.584 0.097 0.000 1.170 204 A CA -0.634 51.469 52.037 0.110 0.000 0.810 204 A CB 0.681 19.713 19.000 0.054 0.000 1.198 204 A HN 0.942 nan 8.150 nan 0.000 0.484 205 A N 1.798 124.664 122.820 0.076 0.000 2.366 205 A HA 0.525 4.845 4.320 0.000 0.000 0.249 205 A C 0.432 178.035 177.584 0.032 0.000 1.084 205 A CA -0.294 51.772 52.037 0.049 0.000 0.794 205 A CB -0.007 19.020 19.000 0.045 0.000 1.034 205 A HN 1.215 nan 8.150 nan 0.000 0.491 206 V N 1.376 121.299 119.914 0.016 0.000 2.694 206 V HA 0.353 4.473 4.120 0.000 0.000 0.306 206 V C 1.705 177.805 176.094 0.011 0.000 1.054 206 V CA 1.856 64.161 62.300 0.009 0.000 1.161 206 V CB 0.015 31.836 31.823 -0.002 0.000 0.916 206 V HN 1.982 nan 8.190 nan 0.000 0.490 207 G N 3.133 111.939 108.800 0.009 0.000 2.225 207 G HA2 -0.127 3.833 3.960 0.000 0.000 0.254 207 G HA3 -0.127 3.833 3.960 0.000 0.000 0.254 207 G C 0.384 175.290 174.900 0.010 0.000 0.988 207 G CA 0.288 45.392 45.100 0.006 0.000 0.625 207 G HN 1.524 nan 8.290 nan 0.000 0.527 208 A N -0.232 122.599 122.820 0.020 0.000 2.264 208 A HA 0.674 4.994 4.320 0.000 0.000 0.304 208 A C 0.472 178.074 177.584 0.030 0.000 1.100 208 A CA 0.021 52.074 52.037 0.026 0.000 0.839 208 A CB 0.451 19.473 19.000 0.037 0.000 1.121 208 A HN 0.491 nan 8.150 nan 0.000 0.496 209 N N 1.162 119.884 118.700 0.037 0.000 2.452 209 N HA 0.137 4.877 4.740 0.000 0.000 0.266 209 N C -1.777 173.757 175.510 0.040 0.000 1.209 209 N CA -1.281 51.806 53.050 0.061 0.000 0.929 209 N CB 1.007 39.533 38.487 0.066 0.000 1.063 209 N HN 0.350 nan 8.380 nan 0.000 0.472 210 P HA 0.001 nan 4.420 nan 0.000 0.261 210 P C 1.505 178.637 177.300 -0.281 0.000 1.268 210 P CA -0.136 62.898 63.100 -0.111 0.000 0.833 210 P CB 0.472 32.087 31.700 -0.141 0.000 1.231 211 L N 1.554 122.629 121.223 -0.247 0.000 2.010 211 L HA -0.188 4.152 4.340 0.000 0.000 0.219 211 L C 1.736 178.403 176.870 -0.338 0.000 1.077 211 L CA 2.208 56.773 54.840 -0.458 0.000 0.773 211 L CB -0.884 41.148 42.059 -0.045 0.000 0.892 211 L HN -0.120 nan 8.230 nan 0.000 0.436 212 E N -0.006 120.156 120.200 -0.063 0.000 2.474 212 E HA 0.288 4.638 4.350 0.000 0.000 0.195 212 E C 0.686 177.307 176.600 0.036 0.000 1.039 212 E CA 0.574 57.021 56.400 0.078 0.000 0.881 212 E CB -0.064 29.719 29.700 0.140 0.000 0.970 212 E HN 0.577 nan 8.360 nan 0.000 0.486 213 A N 0.749 123.539 122.820 -0.050 0.000 2.271 213 A HA 0.506 4.826 4.320 0.000 0.000 0.288 213 A C 1.108 178.646 177.584 -0.077 0.000 1.094 213 A CA -0.444 51.557 52.037 -0.059 0.000 0.828 213 A CB 0.530 19.501 19.000 -0.048 0.000 1.091 213 A HN 0.047 nan 8.150 nan 0.000 0.493 214 I N -1.564 118.951 120.570 -0.091 0.000 3.039 214 I HA 0.120 4.290 4.170 0.000 0.000 0.270 214 I C -0.354 175.577 176.117 -0.309 0.000 1.150 214 I CA 0.658 61.872 61.300 -0.142 0.000 1.448 214 I CB -0.011 37.966 38.000 -0.039 0.000 1.197 214 I HN 0.585 nan 8.210 nan 0.000 0.450 215 Y N 0.348 120.669 120.300 0.035 0.000 2.499 215 Y HA 0.563 5.113 4.550 0.000 0.000 0.347 215 Y C -0.237 175.717 175.900 0.091 0.000 0.987 215 Y CA -0.738 57.418 58.100 0.092 0.000 1.044 215 Y CB 1.762 40.329 38.460 0.179 0.000 1.245 215 Y HN -0.062 nan 8.280 nan 0.000 0.461 216 Q N 1.308 121.231 119.800 0.206 0.000 2.389 216 Q HA 0.772 5.112 4.340 0.000 0.000 0.277 216 Q C -0.977 175.079 176.000 0.095 0.000 1.082 216 Q CA -0.641 55.234 55.803 0.120 0.000 0.810 216 Q CB 2.694 31.459 28.738 0.044 0.000 1.374 216 Q HN 0.970 nan 8.270 nan 0.000 0.422 217 G N 0.339 109.171 108.800 0.053 0.000 2.336 217 G HA2 0.351 4.311 3.960 0.000 0.000 0.300 217 G HA3 0.351 4.311 3.960 0.000 0.000 0.300 217 G C -0.206 174.668 174.900 -0.044 0.000 1.375 217 G CA -0.129 44.974 45.100 0.004 0.000 0.885 217 G HN 0.739 nan 8.290 nan 0.000 0.599 218 A N -0.837 121.928 122.820 -0.093 0.000 2.024 218 A HA 0.291 4.611 4.320 0.000 0.000 0.220 218 A C 2.282 179.675 177.584 -0.319 0.000 1.164 218 A CA 2.804 54.745 52.037 -0.159 0.000 0.643 218 A CB -0.493 18.409 19.000 -0.163 0.000 0.806 218 A HN 2.033 nan 8.150 nan 0.000 0.451 219 G N -1.698 106.888 108.800 -0.356 0.000 3.189 219 G HA2 0.347 4.307 3.960 0.000 0.000 0.225 219 G HA3 0.347 4.307 3.960 0.000 0.000 0.225 219 G C 1.269 176.075 174.900 -0.156 0.000 1.159 219 G CA 0.865 45.689 45.100 -0.460 0.000 0.763 219 G HN 0.626 nan 8.290 nan 0.000 0.549 220 A N 1.454 124.221 122.820 -0.087 0.000 1.892 220 A HA 0.101 4.421 4.320 0.000 0.000 0.218 220 A C 2.772 180.347 177.584 -0.016 0.000 1.188 220 A CA 2.236 54.263 52.037 -0.017 0.000 0.631 220 A CB -0.736 18.317 19.000 0.088 0.000 0.822 220 A HN 0.805 nan 8.150 nan 0.000 0.447 221 A N -0.645 122.193 122.820 0.030 0.000 2.032 221 A HA -0.174 4.146 4.320 0.000 0.000 0.221 221 A C 1.347 178.937 177.584 0.011 0.000 1.165 221 A CA 1.808 53.875 52.037 0.050 0.000 0.645 221 A CB -0.358 18.685 19.000 0.071 0.000 0.807 221 A HN 0.489 nan 8.150 nan 0.000 0.453 222 D N -1.237 119.161 120.400 -0.003 0.000 2.424 222 D HA 0.199 4.839 4.640 0.000 0.000 0.220 222 D C -0.360 175.824 176.300 -0.194 0.000 1.150 222 D CA -0.043 53.926 54.000 -0.052 0.000 0.831 222 D CB -0.097 40.711 40.800 0.013 0.000 0.981 222 D HN 0.291 nan 8.370 nan 0.000 0.500 223 C N 1.540 120.601 119.300 -0.399 0.000 2.398 223 C HA 0.571 5.031 4.460 0.000 0.000 0.364 223 C C 0.528 175.008 174.990 -0.850 0.000 1.219 223 C CA -0.508 58.032 59.018 -0.797 0.000 2.312 223 C CB 0.876 27.759 27.740 -1.429 0.000 2.428 223 C HN 0.399 nan 8.230 nan 0.000 0.564 224 E N 0.605 120.399 120.200 -0.677 0.000 2.407 224 E HA 0.457 4.807 4.350 0.000 0.000 0.279 224 E C -1.733 174.820 176.600 -0.079 0.000 1.012 224 E CA -0.686 55.588 56.400 -0.211 0.000 0.800 224 E CB 0.625 30.301 29.700 -0.039 0.000 1.276 224 E HN 0.401 nan 8.360 nan 0.000 0.452 225 F N 1.461 121.530 119.950 0.198 0.000 2.427 225 F HA 0.156 4.683 4.527 0.000 0.000 0.352 225 F C 1.782 177.604 175.800 0.036 0.000 1.100 225 F CA 0.046 58.130 58.000 0.139 0.000 1.191 225 F CB 1.441 40.514 39.000 0.121 0.000 1.128 225 F HN 0.764 nan 8.300 nan 0.000 0.533 226 E N 2.423 122.733 120.200 0.183 0.000 2.076 226 E HA -0.047 4.303 4.350 0.000 0.000 0.190 226 E C -0.243 176.394 176.600 0.061 0.000 0.979 226 E CA 0.891 57.340 56.400 0.083 0.000 0.807 226 E CB 0.366 30.089 29.700 0.038 0.000 0.761 226 E HN 0.806 nan 8.360 nan 0.000 0.454 227 E N -1.012 119.224 120.200 0.059 0.000 2.398 227 E HA 0.351 4.701 4.350 0.000 0.000 0.280 227 E C -1.304 175.163 176.600 -0.223 0.000 1.122 227 E CA -0.688 55.639 56.400 -0.120 0.000 0.873 227 E CB 0.543 30.163 29.700 -0.132 0.000 1.294 227 E HN 0.045 nan 8.360 nan 0.000 0.435 228 I N 0.956 121.158 120.570 -0.612 0.000 2.647 228 I HA 0.565 4.735 4.170 0.000 0.000 0.295 228 I C -0.898 174.792 176.117 -0.713 0.000 1.078 228 I CA -0.943 59.931 61.300 -0.710 0.000 1.048 228 I CB 2.217 39.532 38.000 -1.142 0.000 1.239 228 I HN 0.562 nan 8.210 nan 0.000 0.421 229 S N 4.174 119.653 115.700 -0.369 0.000 2.549 229 S HA 0.782 5.252 4.470 0.000 0.000 0.280 229 S C -1.591 172.947 174.600 -0.103 0.000 1.109 229 S CA -0.435 57.609 58.200 -0.261 0.000 0.905 229 S CB 1.448 64.534 63.200 -0.188 0.000 1.081 229 S HN 0.484 nan 8.310 nan 0.000 0.477 230 Y N -0.179 120.037 120.300 -0.140 0.000 2.562 230 Y HA 0.829 5.379 4.550 0.000 0.000 0.345 230 Y C -0.869 175.005 175.900 -0.044 0.000 1.045 230 Y CA -0.841 57.236 58.100 -0.038 0.000 1.028 230 Y CB 1.410 39.917 38.460 0.077 0.000 1.297 230 Y HN 0.436 nan 8.280 nan 0.000 0.463 231 T N 2.887 117.554 114.554 0.188 0.000 2.928 231 T HA 0.536 4.886 4.350 0.000 0.000 0.296 231 T C -1.452 173.333 174.700 0.140 0.000 1.000 231 T CA -0.653 61.470 62.100 0.038 0.000 0.989 231 T CB 1.526 70.358 68.868 -0.060 0.000 1.005 231 T HN 0.625 nan 8.240 nan 0.000 0.442 232 V N 4.070 124.039 119.914 0.093 0.000 2.398 232 V HA 0.488 4.608 4.120 0.000 0.000 0.286 232 V C -1.147 174.980 176.094 0.056 0.000 1.026 232 V CA -0.767 61.630 62.300 0.161 0.000 0.868 232 V CB 0.903 32.822 31.823 0.160 0.000 0.982 232 V HN 0.818 nan 8.190 nan 0.000 0.443 233 Y N 2.976 123.458 120.300 0.303 0.000 2.352 233 Y HA 0.500 5.050 4.550 0.000 0.000 0.339 233 Y C 0.296 176.393 175.900 0.328 0.000 0.992 233 Y CA -0.333 57.943 58.100 0.292 0.000 1.100 233 Y CB 1.730 40.359 38.460 0.282 0.000 1.192 233 Y HN 0.565 nan 8.280 nan 0.000 0.458 234 Q N 2.164 122.231 119.800 0.445 0.000 2.271 234 Q HA 0.443 4.783 4.340 0.000 0.000 0.258 234 Q C -0.887 175.281 176.000 0.279 0.000 0.936 234 Q CA -0.572 55.410 55.803 0.298 0.000 0.909 234 Q CB 1.325 30.266 28.738 0.339 0.000 1.253 234 Q HN 0.654 nan 8.270 nan 0.000 0.440 235 S N 4.384 120.152 115.700 0.114 0.000 2.433 235 S HA 0.622 5.092 4.470 0.000 0.000 0.310 235 S C -1.369 173.312 174.600 0.136 0.000 1.097 235 S CA -0.377 57.914 58.200 0.153 0.000 1.103 235 S CB 0.228 63.625 63.200 0.329 0.000 0.992 235 S HN 0.572 nan 8.310 nan 0.000 0.469 236 Y N 2.081 122.381 120.300 -0.000 0.000 2.689 236 Y HA 0.727 5.277 4.550 0.000 0.000 0.333 236 Y C -1.811 174.086 175.900 -0.005 0.000 1.190 236 Y CA -1.583 56.503 58.100 -0.023 0.000 1.063 236 Y CB 0.884 39.330 38.460 -0.024 0.000 1.294 236 Y HN 0.415 nan 8.280 nan 0.000 0.466 237 L N 2.403 123.705 121.223 0.132 0.000 2.313 237 L HA 0.478 4.818 4.340 0.000 0.000 0.283 237 L C -0.854 176.111 176.870 0.159 0.000 1.013 237 L CA -0.570 54.292 54.840 0.037 0.000 0.816 237 L CB 1.440 43.503 42.059 0.007 0.000 1.236 237 L HN 0.689 nan 8.230 nan 0.000 0.419 238 D N 1.806 122.279 120.400 0.121 0.000 2.449 238 D HA 0.236 4.876 4.640 0.000 0.000 0.250 238 D C -0.340 176.021 176.300 0.102 0.000 1.050 238 D CA -0.016 54.090 54.000 0.178 0.000 1.024 238 D CB 1.427 42.369 40.800 0.236 0.000 1.218 238 D HN 0.362 nan 8.370 nan 0.000 0.566 239 Q N 0.162 120.015 119.800 0.089 0.000 2.470 239 Q HA -0.172 4.168 4.340 0.000 0.000 0.294 239 Q C -0.481 175.536 176.000 0.028 0.000 1.356 239 Q CA 0.362 56.207 55.803 0.069 0.000 0.805 239 Q CB -1.843 26.945 28.738 0.082 0.000 1.157 239 Q HN 0.470 nan 8.270 nan 0.000 0.431 240 L N 2.005 123.196 121.223 -0.053 0.000 2.490 240 L HA 0.118 4.458 4.340 0.000 0.000 0.274 240 L C -1.055 175.789 176.870 -0.044 0.000 1.201 240 L CA -1.090 53.658 54.840 -0.154 0.000 0.869 240 L CB -0.208 41.552 42.059 -0.499 0.000 1.123 240 L HN 0.010 nan 8.230 nan 0.000 0.484 241 P HA 0.138 nan 4.420 nan 0.000 0.271 241 P C -0.821 176.573 177.300 0.157 0.000 1.216 241 P CA -0.177 62.964 63.100 0.068 0.000 0.771 241 P CB 1.385 33.109 31.700 0.041 0.000 0.864 242 V N 2.468 122.486 119.914 0.174 0.000 2.667 242 V HA 0.770 4.890 4.120 0.000 0.000 0.308 242 V C 0.889 177.044 176.094 0.100 0.000 1.048 242 V CA -0.194 62.221 62.300 0.191 0.000 0.928 242 V CB 1.750 33.669 31.823 0.160 0.000 1.004 242 V HN 0.898 nan 8.190 nan 0.000 0.444 243 G N 1.194 110.041 108.800 0.080 0.000 3.222 243 G HA2 0.387 4.347 3.960 0.000 0.000 0.263 243 G HA3 0.387 4.347 3.960 0.000 0.000 0.263 243 G C -0.026 174.891 174.900 0.029 0.000 1.312 243 G CA -0.364 44.765 45.100 0.049 0.000 0.934 243 G HN 0.534 nan 8.290 nan 0.000 0.577 244 Q N -0.273 119.539 119.800 0.020 0.000 2.500 244 Q HA -0.036 4.304 4.340 0.000 0.000 0.213 244 Q C 1.354 177.358 176.000 0.006 0.000 0.974 244 Q CA 0.768 56.578 55.803 0.010 0.000 0.918 244 Q CB 0.105 28.848 28.738 0.009 0.000 0.980 244 Q HN 0.339 nan 8.270 nan 0.000 0.505 245 N N -0.704 118.003 118.700 0.012 0.000 2.388 245 N HA 0.112 4.852 4.740 0.000 0.000 0.176 245 N C 0.630 176.139 175.510 -0.002 0.000 1.062 245 N CA 1.000 54.056 53.050 0.010 0.000 0.895 245 N CB 1.152 39.652 38.487 0.022 0.000 1.018 245 N HN 0.286 nan 8.380 nan 0.000 0.456 246 G N -0.051 108.749 108.800 0.001 0.000 2.443 246 G HA2 -0.216 3.744 3.960 0.000 0.000 0.209 246 G HA3 -0.216 3.744 3.960 0.000 0.000 0.209 246 G C -0.885 174.061 174.900 0.077 0.000 1.176 246 G CA -0.815 44.268 45.100 -0.029 0.000 1.074 246 G HN 0.171 nan 8.290 nan 0.000 0.577 247 Y N 0.818 121.129 120.300 0.018 0.000 2.805 247 Y HA 0.223 4.773 4.550 0.000 0.000 0.331 247 Y C 1.445 177.356 175.900 0.017 0.000 1.241 247 Y CA -0.106 58.006 58.100 0.020 0.000 1.546 247 Y CB 0.159 38.633 38.460 0.024 0.000 1.248 247 Y HN 0.281 nan 8.280 nan 0.000 0.559 248 I N 6.727 127.407 120.570 0.183 0.000 2.308 248 I HA 0.122 4.292 4.170 0.000 0.000 0.293 248 I C -0.474 175.676 176.117 0.056 0.000 1.078 248 I CA 0.265 61.620 61.300 0.091 0.000 1.292 248 I CB 0.055 38.092 38.000 0.062 0.000 1.423 248 I HN 0.365 nan 8.210 nan 0.000 0.493 249 L N 8.630 129.884 121.223 0.053 0.000 2.401 249 L HA 0.509 4.849 4.340 0.000 0.000 0.266 249 L C -2.425 174.454 176.870 0.015 0.000 0.991 249 L CA -1.881 52.975 54.840 0.027 0.000 0.818 249 L CB 2.534 44.619 42.059 0.044 0.000 1.321 249 L HN 0.342 nan 8.230 nan 0.000 0.413 250 P HA 0.165 nan 4.420 nan 0.000 0.273 250 P C 0.647 177.941 177.300 -0.010 0.000 1.428 250 P CA -0.231 62.863 63.100 -0.011 0.000 0.995 250 P CB 0.652 32.338 31.700 -0.023 0.000 1.286 251 L N 2.695 123.916 121.223 -0.003 0.000 2.131 251 L HA -0.156 4.184 4.340 0.000 0.000 0.210 251 L C 2.371 179.233 176.870 -0.014 0.000 1.092 251 L CA 1.309 56.150 54.840 0.001 0.000 0.759 251 L CB -0.522 41.542 42.059 0.008 0.000 0.903 251 L HN 0.279 nan 8.230 nan 0.000 0.435 252 I N -0.428 120.123 120.570 -0.033 0.000 2.233 252 I HA -0.231 3.939 4.170 0.000 0.000 0.243 252 I C 2.110 178.178 176.117 -0.081 0.000 1.093 252 I CA 1.005 62.271 61.300 -0.056 0.000 1.380 252 I CB -0.417 37.540 38.000 -0.071 0.000 1.067 252 I HN 0.200 nan 8.210 nan 0.000 0.413 253 D N 1.337 121.687 120.400 -0.083 0.000 2.106 253 D HA -0.176 4.464 4.640 0.000 0.000 0.191 253 D C 2.193 178.461 176.300 -0.054 0.000 0.997 253 D CA 1.477 55.417 54.000 -0.099 0.000 0.834 253 D CB -0.396 40.362 40.800 -0.069 0.000 0.956 253 D HN 0.276 nan 8.370 nan 0.000 0.448 254 L N 0.408 121.621 121.223 -0.017 0.000 2.465 254 L HA -0.016 4.324 4.340 0.000 0.000 0.224 254 L C 1.709 178.598 176.870 0.032 0.000 1.145 254 L CA 0.737 55.589 54.840 0.021 0.000 0.834 254 L CB -0.241 41.835 42.059 0.029 0.000 0.944 254 L HN 0.034 nan 8.230 nan 0.000 0.451 255 S N -3.012 112.691 115.700 0.004 0.000 2.568 255 S HA 0.152 4.622 4.470 0.000 0.000 0.232 255 S C 0.564 175.156 174.600 -0.013 0.000 0.975 255 S CA -0.536 57.669 58.200 0.009 0.000 0.949 255 S CB 0.078 63.281 63.200 0.005 0.000 0.829 255 S HN 0.111 nan 8.310 nan 0.000 0.479 256 T N 2.744 117.276 114.554 -0.037 0.000 2.855 256 T HA 0.602 4.952 4.350 0.000 0.000 0.281 256 T C -0.608 174.075 174.700 -0.029 0.000 1.007 256 T CA -0.615 61.442 62.100 -0.071 0.000 1.009 256 T CB 1.406 70.156 68.868 -0.198 0.000 0.983 256 T HN 0.240 nan 8.240 nan 0.000 0.455 257 L N 2.953 124.164 121.223 -0.021 0.000 2.295 257 L HA 0.505 4.845 4.340 0.000 0.000 0.285 257 L C -1.026 175.943 176.870 0.164 0.000 1.035 257 L CA -1.129 53.686 54.840 -0.041 0.000 0.806 257 L CB 0.870 42.787 42.059 -0.237 0.000 1.214 257 L HN 0.628 nan 8.230 nan 0.000 0.426 258 Y N 4.079 124.453 120.300 0.124 0.000 2.388 258 Y HA 0.488 5.038 4.550 0.000 0.000 0.328 258 Y C -0.926 174.942 175.900 -0.053 0.000 0.963 258 Y CA -1.135 57.112 58.100 0.245 0.000 1.240 258 Y CB 0.654 39.427 38.460 0.523 0.000 1.118 258 Y HN 0.530 nan 8.280 nan 0.000 0.484 259 N N 5.864 124.124 118.700 -0.734 0.000 2.312 259 N HA 0.572 5.312 4.740 0.000 0.000 0.296 259 N C -1.521 173.471 175.510 -0.863 0.000 1.193 259 N CA -0.660 51.895 53.050 -0.825 0.000 0.773 259 N CB 2.368 40.363 38.487 -0.819 0.000 1.435 259 N HN 0.568 nan 8.380 nan 0.000 0.484 260 L N 0.494 121.420 121.223 -0.495 0.000 2.346 260 L HA 0.585 4.925 4.340 0.000 0.000 0.276 260 L C 0.017 176.882 176.870 -0.008 0.000 1.006 260 L CA -0.546 54.179 54.840 -0.192 0.000 0.817 260 L CB 1.714 43.647 42.059 -0.211 0.000 1.272 260 L HN 0.379 nan 8.230 nan 0.000 0.421 261 E N 2.079 122.412 120.200 0.220 0.000 2.390 261 E HA 0.343 4.693 4.350 0.000 0.000 0.277 261 E C -1.507 175.193 176.600 0.166 0.000 0.939 261 E CA -0.819 55.712 56.400 0.218 0.000 0.769 261 E CB 3.089 33.002 29.700 0.355 0.000 1.251 261 E HN 0.669 nan 8.360 nan 0.000 0.450 262 N N -0.005 118.727 118.700 0.055 0.000 2.453 262 N HA 0.566 5.306 4.740 0.000 0.000 0.290 262 N C -1.085 174.462 175.510 0.063 0.000 1.250 262 N CA -0.610 52.401 53.050 -0.066 0.000 0.815 262 N CB 1.853 40.202 38.487 -0.230 0.000 1.381 262 N HN 0.472 nan 8.380 nan 0.000 0.510 263 S N -1.991 113.747 115.700 0.063 0.000 2.615 263 S HA 0.863 5.333 4.470 0.000 0.000 0.269 263 S C -1.656 173.011 174.600 0.111 0.000 1.161 263 S CA -0.901 57.368 58.200 0.115 0.000 0.817 263 S CB 1.099 64.408 63.200 0.183 0.000 1.131 263 S HN 1.091 nan 8.310 nan 0.000 0.467 264 A N 0.870 123.764 122.820 0.123 0.000 2.414 264 A HA 0.840 5.160 4.320 0.000 0.000 0.306 264 A C -1.154 176.518 177.584 0.146 0.000 1.054 264 A CA -0.683 51.438 52.037 0.140 0.000 0.724 264 A CB 1.606 20.688 19.000 0.137 0.000 1.267 264 A HN 0.689 nan 8.150 nan 0.000 0.418 265 Q N 0.094 120.005 119.800 0.185 0.000 2.372 265 Q HA 0.726 5.066 4.340 0.000 0.000 0.273 265 Q C -0.699 175.470 176.000 0.282 0.000 1.078 265 Q CA -0.599 55.361 55.803 0.260 0.000 0.806 265 Q CB 2.518 31.458 28.738 0.336 0.000 1.332 265 Q HN 1.084 nan 8.270 nan 0.000 0.435 266 A N -0.441 122.552 122.820 0.287 0.000 2.486 266 A HA 0.908 5.228 4.320 0.000 0.000 0.289 266 A C 0.210 177.912 177.584 0.196 0.000 1.176 266 A CA -0.136 51.971 52.037 0.117 0.000 0.757 266 A CB 1.610 20.649 19.000 0.066 0.000 1.337 266 A HN 1.004 nan 8.150 nan 0.000 0.423 267 G N -0.922 107.877 108.800 -0.000 0.000 2.155 267 G HA2 0.013 3.973 3.960 0.000 0.000 0.135 267 G HA3 0.013 3.973 3.960 0.000 0.000 0.135 267 G C -0.395 174.488 174.900 -0.027 0.000 1.023 267 G CA -0.078 45.081 45.100 0.098 0.000 0.688 267 G HN 0.781 nan 8.290 nan 0.000 0.499 268 L N 1.384 122.367 121.223 -0.401 0.000 2.397 268 L HA 0.682 5.022 4.340 0.000 0.000 0.271 268 L C 0.585 177.358 176.870 -0.161 0.000 1.148 268 L CA 0.300 54.867 54.840 -0.454 0.000 0.825 268 L CB 1.441 43.106 42.059 -0.656 0.000 1.117 268 L HN 0.162 nan 8.230 nan 0.000 0.456 269 T N 2.411 116.907 114.554 -0.097 0.000 2.916 269 T HA 0.371 4.721 4.350 0.000 0.000 0.298 269 T C -2.635 172.032 174.700 -0.055 0.000 1.031 269 T CA -1.388 60.682 62.100 -0.049 0.000 0.993 269 T CB 1.920 70.780 68.868 -0.012 0.000 1.045 269 T HN 0.214 nan 8.240 nan 0.000 0.454 270 P HA 0.054 nan 4.420 nan 0.000 0.261 270 P C 0.363 177.636 177.300 -0.045 0.000 1.173 270 P CA 0.440 63.514 63.100 -0.042 0.000 0.760 270 P CB 0.146 31.831 31.700 -0.024 0.000 0.783 271 N N -0.897 117.763 118.700 -0.067 0.000 2.753 271 N HA -0.144 4.596 4.740 0.000 0.000 0.251 271 N C -0.609 174.868 175.510 -0.055 0.000 1.097 271 N CA 0.755 53.768 53.050 -0.063 0.000 0.786 271 N CB -1.648 36.824 38.487 -0.025 0.000 1.137 271 N HN 0.186 nan 8.380 nan 0.000 0.566 272 V N 0.917 120.794 119.914 -0.062 0.000 2.555 272 V HA 0.233 4.353 4.120 0.000 0.000 0.302 272 V C 0.090 176.157 176.094 -0.044 0.000 1.038 272 V CA -0.848 61.434 62.300 -0.030 0.000 0.887 272 V CB 2.162 33.985 31.823 0.000 0.000 0.991 272 V HN -0.053 nan 8.190 nan 0.000 0.434 273 D N 3.314 123.700 120.400 -0.025 0.000 2.434 273 D HA 0.126 4.766 4.640 0.000 0.000 0.252 273 D C -0.571 175.748 176.300 0.031 0.000 1.185 273 D CA 0.494 54.476 54.000 -0.030 0.000 0.886 273 D CB 0.418 41.224 40.800 0.011 0.000 1.148 273 D HN 0.342 nan 8.370 nan 0.000 0.483 274 F N 3.596 123.455 119.950 -0.152 0.000 2.385 274 F HA 0.326 4.853 4.527 0.000 0.000 0.360 274 F C -0.718 175.028 175.800 -0.091 0.000 1.122 274 F CA -0.804 57.123 58.000 -0.121 0.000 1.090 274 F CB 0.809 39.709 39.000 -0.167 0.000 1.150 274 F HN -0.000 nan 8.300 nan 0.000 0.472 275 V N 6.966 126.613 119.914 -0.445 0.000 2.384 275 V HA 0.395 4.515 4.120 0.000 0.000 0.287 275 V C -0.569 175.276 176.094 -0.416 0.000 1.020 275 V CA -0.893 61.219 62.300 -0.313 0.000 0.850 275 V CB 1.417 33.136 31.823 -0.174 0.000 0.987 275 V HN 0.492 nan 8.190 nan 0.000 0.436 276 V N 5.463 125.230 119.914 -0.244 0.000 2.328 276 V HA 0.317 4.437 4.120 0.000 0.000 0.278 276 V C 0.227 176.189 176.094 -0.221 0.000 1.021 276 V CA -0.590 61.578 62.300 -0.220 0.000 0.838 276 V CB 1.085 32.843 31.823 -0.107 0.000 0.999 276 V HN 0.926 nan 8.190 nan 0.000 0.447 277 Q N 3.220 122.901 119.800 -0.198 0.000 2.352 277 Q HA 0.343 4.683 4.340 0.000 0.000 0.260 277 Q C -1.145 174.612 176.000 -0.407 0.000 0.976 277 Q CA -0.018 55.657 55.803 -0.214 0.000 0.881 277 Q CB 0.977 29.647 28.738 -0.114 0.000 1.235 277 Q HN 0.655 nan 8.270 nan 0.000 0.419 278 Y N 0.207 120.256 120.300 -0.419 0.000 2.320 278 Y HA 0.404 4.954 4.550 0.000 0.000 0.324 278 Y C 0.480 175.940 175.900 -0.734 0.000 1.190 278 Y CA -0.567 57.152 58.100 -0.634 0.000 1.215 278 Y CB 1.083 39.133 38.460 -0.684 0.000 1.221 278 Y HN 0.669 nan 8.280 nan 0.000 0.486 279 A N 2.419 124.968 122.820 -0.450 0.000 2.272 279 A HA 0.398 4.718 4.320 0.000 0.000 0.275 279 A C -0.252 177.130 177.584 -0.336 0.000 1.096 279 A CA -0.727 50.876 52.037 -0.723 0.000 0.822 279 A CB 0.057 18.820 19.000 -0.394 0.000 1.088 279 A HN 0.876 nan 8.150 nan 0.000 0.495 280 N N -1.425 117.110 118.700 -0.275 0.000 2.447 280 N HA 0.478 5.218 4.740 0.000 0.000 0.271 280 N C 0.206 175.612 175.510 -0.173 0.000 1.226 280 N CA -0.021 52.918 53.050 -0.186 0.000 0.980 280 N CB 1.024 39.434 38.487 -0.128 0.000 1.206 280 N HN 1.417 nan 8.380 nan 0.000 0.558 281 L N -3.371 117.800 121.223 -0.088 0.000 3.121 281 L HA -0.221 4.119 4.340 0.000 0.000 0.404 281 L C -1.047 176.103 176.870 0.466 0.000 0.695 281 L CA 1.600 56.546 54.840 0.176 0.000 3.096 281 L CB -1.768 40.336 42.059 0.075 0.000 0.683 281 L HN 0.745 nan 8.230 nan 0.000 0.743 282 Y N 1.897 122.210 120.300 0.021 0.000 2.309 282 Y HA 0.481 5.031 4.550 0.000 0.000 0.327 282 Y C 0.804 176.710 175.900 0.010 0.000 1.172 282 Y CA -0.925 57.050 58.100 -0.209 0.000 1.280 282 Y CB 0.503 38.364 38.460 -0.999 0.000 1.234 282 Y HN 0.069 nan 8.280 nan 0.000 0.512 283 R N 3.857 124.452 120.500 0.158 0.000 2.280 283 R HA 0.201 4.541 4.340 0.000 0.000 0.326 283 R C -1.694 174.678 176.300 0.120 0.000 1.080 283 R CA -0.642 55.550 56.100 0.153 0.000 1.002 283 R CB 0.267 30.581 30.300 0.024 0.000 1.136 283 R HN 0.577 nan 8.270 nan 0.000 0.509 284 Y N 2.952 123.362 120.300 0.184 0.000 2.531 284 Y HA 0.033 4.583 4.550 0.000 0.000 0.347 284 Y C 1.562 177.531 175.900 0.115 0.000 1.024 284 Y CA -0.187 58.036 58.100 0.206 0.000 1.306 284 Y CB 0.607 39.194 38.460 0.212 0.000 1.149 284 Y HN 0.439 nan 8.280 nan 0.000 0.527 285 L N 1.912 123.268 121.223 0.222 0.000 2.162 285 L HA 0.029 4.369 4.340 0.000 0.000 0.205 285 L C 0.766 177.750 176.870 0.189 0.000 1.086 285 L CA 0.624 55.535 54.840 0.119 0.000 0.778 285 L CB -0.127 41.928 42.059 -0.007 0.000 0.928 285 L HN 0.624 nan 8.230 nan 0.000 0.446 286 S N -1.966 113.905 115.700 0.285 0.000 2.570 286 S HA 0.601 5.071 4.470 0.000 0.000 0.270 286 S C -0.616 174.171 174.600 0.310 0.000 1.149 286 S CA -0.684 57.653 58.200 0.229 0.000 0.837 286 S CB 2.380 65.766 63.200 0.309 0.000 1.124 286 S HN -0.071 nan 8.310 nan 0.000 0.465 287 T N 1.973 116.621 114.554 0.156 0.000 2.881 287 T HA 0.612 4.962 4.350 0.000 0.000 0.290 287 T C -0.934 173.735 174.700 -0.051 0.000 1.000 287 T CA -0.420 61.720 62.100 0.066 0.000 0.978 287 T CB 0.881 69.828 68.868 0.130 0.000 0.997 287 T HN 0.660 nan 8.240 nan 0.000 0.443 288 I N 2.278 122.749 120.570 -0.165 0.000 2.465 288 I HA 0.711 4.881 4.170 0.000 0.000 0.291 288 I C -0.376 175.598 176.117 -0.239 0.000 1.014 288 I CA -0.979 60.279 61.300 -0.070 0.000 1.093 288 I CB 1.752 39.814 38.000 0.104 0.000 1.267 288 I HN 0.727 nan 8.210 nan 0.000 0.431 289 A N 6.363 129.106 122.820 -0.130 0.000 2.335 289 A HA 0.746 5.066 4.320 0.000 0.000 0.304 289 A C -1.100 176.589 177.584 0.175 0.000 1.118 289 A CA -0.472 51.506 52.037 -0.098 0.000 0.757 289 A CB 1.381 20.213 19.000 -0.280 0.000 1.188 289 A HN 0.394 nan 8.150 nan 0.000 0.460 290 V N 3.311 123.356 119.914 0.218 0.000 2.370 290 V HA 0.317 4.437 4.120 0.000 0.000 0.283 290 V C -0.664 175.648 176.094 0.363 0.000 1.023 290 V CA -0.389 62.087 62.300 0.292 0.000 0.857 290 V CB 1.206 33.168 31.823 0.232 0.000 0.985 290 V HN 0.778 nan 8.190 nan 0.000 0.443 291 F N 5.321 125.389 119.950 0.197 0.000 2.406 291 F HA 0.369 4.896 4.527 0.000 0.000 0.358 291 F C 0.438 176.142 175.800 -0.160 0.000 1.161 291 F CA -1.853 56.176 58.000 0.047 0.000 1.185 291 F CB 0.183 39.230 39.000 0.077 0.000 1.421 291 F HN 0.607 nan 8.300 nan 0.000 0.576 292 D N 4.136 124.536 120.400 -0.000 0.000 2.435 292 D HA -0.026 4.614 4.640 0.000 0.000 0.230 292 D C -0.066 175.910 176.300 -0.541 0.000 1.215 292 D CA 0.089 53.773 54.000 -0.526 0.000 0.947 292 D CB -0.312 40.428 40.800 -0.100 0.000 1.048 292 D HN 0.256 nan 8.370 nan 0.000 0.512 293 N N 2.866 120.992 118.700 -0.956 0.000 3.178 293 N HA 0.197 4.937 4.740 0.000 0.000 0.300 293 N C 0.739 175.954 175.510 -0.492 0.000 1.242 293 N CA 0.454 52.995 53.050 -0.848 0.000 1.192 293 N CB -0.467 37.324 38.487 -1.160 0.000 1.463 293 N HN 0.616 nan 8.380 nan 0.000 0.539 294 G N 0.781 109.389 108.800 -0.320 0.000 2.295 294 G HA2 -0.209 3.751 3.960 0.000 0.000 0.287 294 G HA3 -0.209 3.751 3.960 0.000 0.000 0.287 294 G C 0.966 175.741 174.900 -0.207 0.000 1.055 294 G CA 0.514 45.492 45.100 -0.203 0.000 0.922 294 G HN 1.084 nan 8.290 nan 0.000 0.503 295 G N -2.336 106.298 108.800 -0.277 0.000 2.195 295 G HA2 -0.053 3.907 3.960 0.000 0.000 0.246 295 G HA3 -0.053 3.907 3.960 0.000 0.000 0.246 295 G C 0.460 175.238 174.900 -0.203 0.000 0.984 295 G CA 0.682 45.688 45.100 -0.157 0.000 0.633 295 G HN 1.751 nan 8.290 nan 0.000 0.525 296 S N 0.113 115.561 115.700 -0.420 0.000 2.489 296 S HA 0.770 5.240 4.470 0.000 0.000 0.291 296 S C -0.823 173.386 174.600 -0.652 0.000 1.151 296 S CA -0.337 57.665 58.200 -0.330 0.000 1.082 296 S CB 0.931 63.972 63.200 -0.266 0.000 1.019 296 S HN 0.306 nan 8.310 nan 0.000 0.492 297 F N 2.913 122.761 119.950 -0.170 0.000 2.445 297 F HA 0.441 4.968 4.527 0.000 0.000 0.348 297 F C 0.469 176.210 175.800 -0.099 0.000 1.125 297 F CA -0.853 57.056 58.000 -0.152 0.000 0.983 297 F CB 1.171 40.083 39.000 -0.146 0.000 1.198 297 F HN 0.390 nan 8.300 nan 0.000 0.436 298 N N 1.419 120.119 118.700 -0.000 0.000 2.430 298 N HA 0.514 5.254 4.740 0.000 0.000 0.298 298 N C -0.488 175.090 175.510 0.114 0.000 1.130 298 N CA -0.707 52.364 53.050 0.035 0.000 0.894 298 N CB 2.197 40.670 38.487 -0.024 0.000 1.209 298 N HN 0.563 nan 8.380 nan 0.000 0.503 299 A N 0.520 123.403 122.820 0.106 0.000 3.037 299 A HA 0.469 4.789 4.320 0.000 0.000 0.272 299 A C 1.329 179.024 177.584 0.184 0.000 1.723 299 A CA 0.280 52.398 52.037 0.134 0.000 1.413 299 A CB -1.393 17.665 19.000 0.097 0.000 1.112 299 A HN 0.906 nan 8.150 nan 0.000 0.606 300 G N 1.129 110.102 108.800 0.289 0.000 2.257 300 G HA2 -0.418 3.542 3.960 0.000 0.000 0.267 300 G HA3 -0.418 3.542 3.960 0.000 0.000 0.267 300 G C 1.281 176.269 174.900 0.146 0.000 0.984 300 G CA 1.606 46.868 45.100 0.270 0.000 0.626 300 G HN 1.497 nan 8.290 nan 0.000 0.540 301 T N -0.728 113.892 114.554 0.111 0.000 3.007 301 T HA 0.059 4.409 4.350 0.000 0.000 0.270 301 T C 1.507 176.238 174.700 0.053 0.000 1.107 301 T CA 1.798 63.939 62.100 0.068 0.000 1.118 301 T CB -0.198 68.698 68.868 0.047 0.000 0.889 301 T HN 0.607 nan 8.240 nan 0.000 0.506 302 D N 0.410 120.852 120.400 0.071 0.000 2.368 302 D HA 0.228 4.868 4.640 0.000 0.000 0.218 302 D C 0.216 176.601 176.300 0.141 0.000 1.112 302 D CA -0.468 53.581 54.000 0.082 0.000 0.834 302 D CB -0.274 40.536 40.800 0.017 0.000 0.953 302 D HN 0.471 nan 8.370 nan 0.000 0.505 303 I N 0.421 121.030 120.570 0.066 0.000 2.545 303 I HA 0.222 4.392 4.170 0.000 0.000 0.292 303 I C 0.642 176.710 176.117 -0.081 0.000 1.040 303 I CA -0.882 60.385 61.300 -0.056 0.000 1.068 303 I CB 2.127 40.029 38.000 -0.163 0.000 1.251 303 I HN -0.270 nan 8.210 nan 0.000 0.424 304 N N 3.678 122.282 118.700 -0.160 0.000 2.197 304 N HA 0.014 4.754 4.740 0.000 0.000 0.184 304 N C -0.595 174.921 175.510 0.010 0.000 1.030 304 N CA 1.367 54.366 53.050 -0.084 0.000 0.851 304 N CB 0.290 38.684 38.487 -0.154 0.000 1.003 304 N HN 0.632 nan 8.380 nan 0.000 0.430 305 Y N -1.931 118.290 120.300 -0.133 0.000 2.713 305 Y HA 0.629 5.179 4.550 0.000 0.000 0.335 305 Y C -1.786 173.934 175.900 -0.300 0.000 1.222 305 Y CA -1.429 56.574 58.100 -0.162 0.000 1.061 305 Y CB 0.473 38.881 38.460 -0.086 0.000 1.314 305 Y HN -0.277 nan 8.280 nan 0.000 0.453 306 L N 1.697 122.837 121.223 -0.137 0.000 2.333 306 L HA 0.929 5.269 4.340 0.000 0.000 0.263 306 L C -0.093 176.638 176.870 -0.232 0.000 1.014 306 L CA -0.542 53.972 54.840 -0.543 0.000 0.820 306 L CB 2.203 43.428 42.059 -1.390 0.000 1.352 306 L HN 0.901 nan 8.230 nan 0.000 0.421 307 S N -0.169 115.310 115.700 -0.368 0.000 2.636 307 S HA 0.576 5.046 4.470 0.000 0.000 0.266 307 S C -2.099 172.397 174.600 -0.173 0.000 1.147 307 S CA -0.629 57.553 58.200 -0.031 0.000 0.815 307 S CB 1.539 64.758 63.200 0.031 0.000 1.119 307 S HN 0.577 nan 8.310 nan 0.000 0.470 308 Q N 1.125 120.937 119.800 0.020 0.000 2.321 308 Q HA 0.541 4.881 4.340 0.000 0.000 0.270 308 Q C -1.021 175.006 176.000 0.046 0.000 1.032 308 Q CA -0.596 55.243 55.803 0.060 0.000 0.784 308 Q CB 2.354 31.176 28.738 0.141 0.000 1.264 308 Q HN 0.559 nan 8.270 nan 0.000 0.448 309 R N 1.019 121.551 120.500 0.054 0.000 2.686 309 R HA 0.549 4.889 4.340 0.000 0.000 0.283 309 R C -1.188 175.145 176.300 0.054 0.000 0.978 309 R CA -0.338 55.789 56.100 0.046 0.000 0.897 309 R CB 1.736 32.056 30.300 0.033 0.000 1.192 309 R HN 0.699 nan 8.270 nan 0.000 0.457 310 T N 0.705 115.297 114.554 0.064 0.000 2.794 310 T HA 0.577 4.927 4.350 0.000 0.000 0.280 310 T C 0.227 174.988 174.700 0.100 0.000 0.987 310 T CA -0.759 61.387 62.100 0.076 0.000 0.993 310 T CB 1.678 70.598 68.868 0.086 0.000 0.939 310 T HN 0.688 nan 8.240 nan 0.000 0.449 311 A N 3.699 126.561 122.820 0.071 0.000 2.553 311 A HA 0.438 4.758 4.320 0.000 0.000 0.258 311 A C 1.035 178.655 177.584 0.061 0.000 1.069 311 A CA -0.035 52.033 52.037 0.051 0.000 0.767 311 A CB -1.014 18.004 19.000 0.030 0.000 0.997 311 A HN 1.033 nan 8.150 nan 0.000 0.512 312 N N 0.617 119.339 118.700 0.037 0.000 2.363 312 N HA -0.207 4.533 4.740 0.000 0.000 0.202 312 N C 0.656 176.107 175.510 -0.098 0.000 1.661 312 N CA 1.794 54.811 53.050 -0.056 0.000 3.433 312 N CB -1.375 37.050 38.487 -0.104 0.000 1.416 312 N HN 0.461 nan 8.380 nan 0.000 1.054 313 F N 1.512 121.455 119.950 -0.011 0.000 2.146 313 F HA 0.204 4.731 4.527 0.000 0.000 0.298 313 F C 1.768 177.560 175.800 -0.014 0.000 1.096 313 F CA 1.964 59.956 58.000 -0.012 0.000 1.275 313 F CB -0.262 38.731 39.000 -0.011 0.000 1.008 313 F HN 0.283 nan 8.300 nan 0.000 0.480 314 S N -1.003 114.791 115.700 0.157 0.000 4.014 314 S HA -0.190 4.280 4.470 0.000 0.000 0.638 314 S C -1.246 173.400 174.600 0.078 0.000 1.622 314 S CA -0.315 57.938 58.200 0.089 0.000 1.816 314 S CB -1.450 61.787 63.200 0.062 0.000 0.329 314 S HN 0.289 nan 8.310 nan 0.000 1.759 315 D N 1.244 121.666 120.400 0.036 0.000 2.302 315 D HA 0.490 5.130 4.640 0.000 0.000 0.248 315 D C 1.251 177.559 176.300 0.014 0.000 1.094 315 D CA 0.406 54.417 54.000 0.019 0.000 0.897 315 D CB 1.117 41.910 40.800 -0.012 0.000 1.200 315 D HN 0.644 nan 8.370 nan 0.000 0.429 316 T N -1.209 113.350 114.554 0.009 0.000 3.044 316 T HA 0.045 4.395 4.350 0.000 0.000 0.250 316 T C 0.692 175.389 174.700 -0.005 0.000 1.081 316 T CA -0.363 61.731 62.100 -0.010 0.000 1.040 316 T CB -0.057 68.794 68.868 -0.029 0.000 0.962 316 T HN 0.596 nan 8.240 nan 0.000 0.506 317 R N 0.284 120.797 120.500 0.022 0.000 2.747 317 R HA 0.304 4.644 4.340 0.000 0.000 0.200 317 R C -0.947 175.426 176.300 0.122 0.000 1.438 317 R CA -0.653 55.473 56.100 0.042 0.000 1.334 317 R CB -0.334 29.965 30.300 -0.002 0.000 1.523 317 R HN 0.084 nan 8.270 nan 0.000 0.741 318 K N 3.005 123.433 120.400 0.047 0.000 2.310 318 K HA 0.323 4.643 4.320 0.000 0.000 0.290 318 K C -0.967 175.658 176.600 0.041 0.000 1.077 318 K CA -0.175 56.115 56.287 0.005 0.000 0.922 318 K CB 0.520 32.914 32.500 -0.178 0.000 1.057 318 K HN 0.452 nan 8.250 nan 0.000 0.479 319 L N 3.321 124.655 121.223 0.185 0.000 2.371 319 L HA 0.340 4.680 4.340 0.000 0.000 0.262 319 L C -0.422 176.582 176.870 0.224 0.000 1.006 319 L CA -1.367 53.600 54.840 0.213 0.000 0.818 319 L CB 2.049 44.307 42.059 0.332 0.000 1.354 319 L HN 0.745 nan 8.230 nan 0.000 0.415 320 D N 0.511 121.016 120.400 0.174 0.000 2.368 320 D HA 0.136 4.776 4.640 0.000 0.000 0.240 320 D C -2.112 174.302 176.300 0.190 0.000 1.169 320 D CA -1.151 52.945 54.000 0.160 0.000 0.906 320 D CB 0.619 41.492 40.800 0.123 0.000 1.187 320 D HN 0.194 nan 8.370 nan 0.000 0.435 321 P HA -0.199 nan 4.420 nan 0.000 0.216 321 P C 1.002 178.474 177.300 0.287 0.000 1.153 321 P CA 1.530 64.735 63.100 0.174 0.000 0.858 321 P CB 0.110 31.882 31.700 0.119 0.000 0.789 322 K N -1.201 119.329 120.400 0.215 0.000 2.097 322 K HA -0.053 4.267 4.320 0.000 0.000 0.205 322 K C 1.950 178.675 176.600 0.208 0.000 1.050 322 K CA 1.596 58.003 56.287 0.201 0.000 0.938 322 K CB -0.699 31.885 32.500 0.139 0.000 0.718 322 K HN 0.156 nan 8.250 nan 0.000 0.442 323 T N 0.515 115.190 114.554 0.200 0.000 2.904 323 T HA -0.149 4.201 4.350 0.000 0.000 0.267 323 T C 1.177 176.011 174.700 0.223 0.000 1.059 323 T CA 0.642 62.846 62.100 0.172 0.000 1.137 323 T CB -0.131 68.819 68.868 0.136 0.000 0.879 323 T HN 0.430 nan 8.240 nan 0.000 0.467 324 W N 2.149 123.519 121.300 0.117 0.000 2.381 324 W HA -0.059 4.601 4.660 0.000 0.000 0.301 324 W C 2.441 179.079 176.519 0.197 0.000 1.205 324 W CA 1.211 58.646 57.345 0.150 0.000 1.285 324 W CB -0.559 28.998 29.460 0.162 0.000 1.133 324 W HN 0.288 nan 8.180 nan 0.000 0.521 325 A N 0.879 123.992 122.820 0.489 0.000 1.972 325 A HA -0.055 4.265 4.320 0.000 0.000 0.219 325 A C 2.178 179.882 177.584 0.200 0.000 1.169 325 A CA 2.450 54.709 52.037 0.369 0.000 0.635 325 A CB -1.190 18.001 19.000 0.319 0.000 0.810 325 A HN 0.285 nan 8.150 nan 0.000 0.446 326 A N -0.728 122.184 122.820 0.152 0.000 1.902 326 A HA -0.196 4.124 4.320 0.000 0.000 0.217 326 A C 2.095 179.710 177.584 0.052 0.000 1.181 326 A CA 1.692 53.782 52.037 0.087 0.000 0.623 326 A CB -0.463 18.581 19.000 0.073 0.000 0.818 326 A HN 0.509 nan 8.150 nan 0.000 0.443 327 Q N -0.442 119.366 119.800 0.013 0.000 2.124 327 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 327 Q C 2.116 178.131 176.000 0.025 0.000 0.977 327 Q CA 2.013 57.793 55.803 -0.038 0.000 0.850 327 Q CB -1.327 27.303 28.738 -0.181 0.000 0.901 327 Q HN 0.637 nan 8.270 nan 0.000 0.429 328 T N 1.245 115.851 114.554 0.088 0.000 2.821 328 T HA -0.074 4.276 4.350 0.000 0.000 0.267 328 T C 1.818 176.581 174.700 0.104 0.000 1.046 328 T CA 0.823 63.048 62.100 0.209 0.000 1.139 328 T CB -0.062 69.025 68.868 0.366 0.000 0.871 328 T HN 0.268 nan 8.240 nan 0.000 0.454 329 R N 0.723 121.264 120.500 0.067 0.000 2.159 329 R HA 0.016 4.356 4.340 0.000 0.000 0.237 329 R C 2.446 178.748 176.300 0.004 0.000 1.131 329 R CA 0.792 56.902 56.100 0.017 0.000 0.982 329 R CB -0.083 30.232 30.300 0.024 0.000 0.868 329 R HN 0.242 nan 8.270 nan 0.000 0.453 330 R N 0.151 120.664 120.500 0.022 0.000 2.235 330 R HA 0.016 4.356 4.340 0.000 0.000 0.213 330 R C 1.849 178.162 176.300 0.021 0.000 1.059 330 R CA 0.696 56.806 56.100 0.015 0.000 0.997 330 R CB 0.032 30.342 30.300 0.017 0.000 0.884 330 R HN 0.169 nan 8.270 nan 0.000 0.462 331 R N 0.451 120.976 120.500 0.042 0.000 2.146 331 R HA 0.152 4.492 4.340 0.000 0.000 0.206 331 R C 2.029 178.311 176.300 -0.030 0.000 1.049 331 R CA 0.771 56.903 56.100 0.054 0.000 1.029 331 R CB 0.030 30.442 30.300 0.186 0.000 0.949 331 R HN 0.314 nan 8.270 nan 0.000 0.471 332 I N -3.937 116.575 120.570 -0.097 0.000 4.050 332 I HA 0.479 4.649 4.170 0.000 0.000 0.327 332 I C 0.484 176.505 176.117 -0.160 0.000 1.473 332 I CA 0.096 61.284 61.300 -0.187 0.000 1.124 332 I CB 0.890 38.645 38.000 -0.408 0.000 1.129 332 I HN -0.036 nan 8.210 nan 0.000 0.428 333 A N 0.256 123.016 122.820 -0.100 0.000 2.861 333 A HA -0.216 4.104 4.320 0.000 0.000 0.261 333 A C 0.644 178.177 177.584 -0.085 0.000 1.351 333 A CA 1.689 53.680 52.037 -0.077 0.000 0.904 333 A CB -2.305 16.652 19.000 -0.071 0.000 1.076 333 A HN 0.815 nan 8.150 nan 0.000 0.729 334 T N -1.871 112.614 114.554 -0.115 0.000 2.654 334 T HA 0.494 4.844 4.350 0.000 0.000 0.303 334 T C -2.140 172.480 174.700 -0.133 0.000 1.656 334 T CA 0.133 62.169 62.100 -0.107 0.000 0.971 334 T CB 0.930 69.726 68.868 -0.120 0.000 1.811 334 T HN 0.282 nan 8.240 nan 0.000 0.483 335 D N 0.608 120.950 120.400 -0.098 0.000 2.181 335 D HA 0.517 5.157 4.640 0.000 0.000 0.248 335 D C -0.253 175.963 176.300 -0.140 0.000 1.020 335 D CA -0.112 53.853 54.000 -0.058 0.000 0.891 335 D CB 0.814 41.628 40.800 0.023 0.000 1.187 335 D HN 0.330 nan 8.370 nan 0.000 0.443 336 F N 0.635 120.517 119.950 -0.113 0.000 2.399 336 F HA 0.219 4.746 4.527 0.000 0.000 0.313 336 F C -1.330 174.362 175.800 -0.180 0.000 1.202 336 F CA -1.261 56.594 58.000 -0.242 0.000 1.192 336 F CB 0.034 38.786 39.000 -0.413 0.000 1.256 336 F HN 0.079 nan 8.300 nan 0.000 0.558 337 P HA -0.005 nan 4.420 nan 0.000 0.270 337 P C -1.197 176.128 177.300 0.042 0.000 1.227 337 P CA -0.265 62.891 63.100 0.093 0.000 0.788 337 P CB 0.325 32.175 31.700 0.250 0.000 0.926 338 K N 1.102 121.536 120.400 0.058 0.000 2.530 338 K HA 0.144 4.464 4.320 0.000 0.000 0.280 338 K C 1.285 177.942 176.600 0.096 0.000 1.004 338 K CA 1.234 57.556 56.287 0.059 0.000 1.071 338 K CB -0.730 31.826 32.500 0.093 0.000 0.876 338 K HN 0.857 nan 8.250 nan 0.000 0.487 339 G N 1.176 109.982 108.800 0.009 0.000 2.179 339 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 339 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 339 G C 0.019 174.863 174.900 -0.093 0.000 0.977 339 G CA 0.040 45.209 45.100 0.115 0.000 0.641 339 G HN 0.428 nan 8.290 nan 0.000 0.533 340 V N 1.042 120.734 119.914 -0.371 0.000 2.370 340 V HA 0.644 4.764 4.120 0.000 0.000 0.279 340 V C -0.301 175.421 176.094 -0.620 0.000 1.029 340 V CA -0.767 61.319 62.300 -0.357 0.000 0.870 340 V CB 0.821 32.414 31.823 -0.384 0.000 0.984 340 V HN 0.253 nan 8.190 nan 0.000 0.451 341 Y N 4.265 124.609 120.300 0.073 0.000 2.364 341 Y HA 0.603 5.153 4.550 0.000 0.000 0.340 341 Y C -0.485 175.599 175.900 0.308 0.000 0.975 341 Y CA -0.773 57.473 58.100 0.243 0.000 1.089 341 Y CB 1.742 40.288 38.460 0.143 0.000 1.192 341 Y HN 0.638 nan 8.280 nan 0.000 0.454 342 Y N 2.438 123.027 120.300 0.482 0.000 2.468 342 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 342 Y C -1.125 175.058 175.900 0.472 0.000 1.021 342 Y CA -1.802 56.482 58.100 0.307 0.000 1.079 342 Y CB 1.701 40.258 38.460 0.162 0.000 1.226 342 Y HN 0.798 nan 8.280 nan 0.000 0.460 343 C N 6.543 125.558 119.300 -0.477 0.000 2.505 343 C HA 0.366 4.826 4.460 0.000 0.000 0.342 343 C C -1.389 173.187 174.990 -0.689 0.000 1.121 343 C CA -0.701 58.095 59.018 -0.369 0.000 1.306 343 C CB -0.025 27.886 27.740 0.286 0.000 1.897 343 C HN 0.887 nan 8.230 nan 0.000 0.446 344 D N 3.975 124.057 120.400 -0.531 0.000 2.274 344 D HA 0.323 4.963 4.640 0.000 0.000 0.239 344 D C 0.036 176.290 176.300 -0.077 0.000 1.104 344 D CA 0.238 54.103 54.000 -0.225 0.000 0.840 344 D CB 0.791 41.597 40.800 0.010 0.000 1.100 344 D HN 0.709 nan 8.370 nan 0.000 0.477 345 N N 3.443 122.140 118.700 -0.005 0.000 2.451 345 N HA 0.101 4.841 4.740 0.000 0.000 0.271 345 N C 1.086 176.615 175.510 0.032 0.000 1.410 345 N CA -0.160 52.898 53.050 0.013 0.000 0.884 345 N CB 0.710 39.213 38.487 0.026 0.000 1.332 345 N HN 0.358 nan 8.380 nan 0.000 0.498 346 R N 0.483 121.012 120.500 0.049 0.000 2.081 346 R HA -0.045 4.295 4.340 0.000 0.000 0.235 346 R C 0.774 177.083 176.300 0.014 0.000 1.131 346 R CA 1.152 57.279 56.100 0.045 0.000 0.960 346 R CB 0.096 30.458 30.300 0.103 0.000 0.856 346 R HN 0.117 nan 8.270 nan 0.000 0.436 347 D N 0.386 120.796 120.400 0.017 0.000 2.224 347 D HA -0.041 4.599 4.640 0.000 0.000 0.205 347 D C 0.183 176.481 176.300 -0.005 0.000 0.965 347 D CA 1.252 55.254 54.000 0.004 0.000 0.852 347 D CB 0.240 41.043 40.800 0.005 0.000 0.947 347 D HN 0.116 nan 8.370 nan 0.000 0.494 348 K N 0.817 121.215 120.400 -0.003 0.000 2.752 348 K HA 0.286 4.606 4.320 0.000 0.000 0.199 348 K C -2.755 173.848 176.600 0.006 0.000 1.069 348 K CA -1.432 54.852 56.287 -0.005 0.000 1.033 348 K CB 2.479 34.971 32.500 -0.014 0.000 1.229 348 K HN -0.127 nan 8.250 nan 0.000 0.572 349 P HA -0.029 nan 4.420 nan 0.000 0.266 349 P C -0.094 177.251 177.300 0.075 0.000 1.195 349 P CA -0.191 62.940 63.100 0.052 0.000 0.768 349 P CB 0.460 32.188 31.700 0.047 0.000 0.838 350 I N 3.754 124.360 120.570 0.060 0.000 2.587 350 I HA -0.018 4.152 4.170 0.000 0.000 0.284 350 I C -0.045 176.194 176.117 0.203 0.000 1.134 350 I CA 0.416 61.698 61.300 -0.030 0.000 1.410 350 I CB -1.166 36.572 38.000 -0.437 0.000 1.392 350 I HN 0.419 nan 8.210 nan 0.000 0.545 351 Y N 6.030 126.329 120.300 -0.002 0.000 2.317 351 Y HA 0.154 4.704 4.550 0.000 0.000 0.329 351 Y C 1.139 177.042 175.900 0.005 0.000 1.101 351 Y CA -0.965 57.161 58.100 0.042 0.000 1.228 351 Y CB 1.359 39.844 38.460 0.042 0.000 1.123 351 Y HN 0.701 nan 8.280 nan 0.000 0.457 352 T N 0.909 115.334 114.554 -0.215 0.000 2.951 352 T HA -0.105 4.245 4.350 0.000 0.000 0.268 352 T C 1.723 176.240 174.700 -0.305 0.000 1.073 352 T CA 1.221 63.189 62.100 -0.218 0.000 1.134 352 T CB -0.154 68.616 68.868 -0.164 0.000 0.884 352 T HN 0.547 nan 8.240 nan 0.000 0.479 353 L N 0.164 121.135 121.223 -0.419 0.000 3.513 353 L HA -0.285 4.055 4.340 0.000 0.000 0.286 353 L C 0.861 177.625 176.870 -0.177 0.000 1.021 353 L CA 1.816 56.440 54.840 -0.360 0.000 0.829 353 L CB -1.684 40.231 42.059 -0.239 0.000 1.000 353 L HN 0.576 nan 8.230 nan 0.000 0.601 354 Q N -2.056 117.671 119.800 -0.120 0.000 2.312 354 Q HA 0.324 4.664 4.340 0.000 0.000 0.263 354 Q C -0.648 175.337 176.000 -0.026 0.000 0.995 354 Q CA -0.975 54.802 55.803 -0.042 0.000 0.853 354 Q CB 1.375 30.103 28.738 -0.017 0.000 1.300 354 Q HN 0.137 nan 8.270 nan 0.000 0.448 355 Y N 1.098 121.350 120.300 -0.080 0.000 2.745 355 Y HA 0.066 4.616 4.550 0.000 0.000 0.335 355 Y C 1.277 177.147 175.900 -0.050 0.000 1.212 355 Y CA 2.077 60.133 58.100 -0.073 0.000 1.535 355 Y CB 0.050 38.462 38.460 -0.080 0.000 1.220 355 Y HN 0.975 nan 8.280 nan 0.000 0.531 356 G N 4.002 112.623 108.800 -0.299 0.000 2.157 356 G HA2 -0.373 3.587 3.960 0.000 0.000 0.248 356 G HA3 -0.373 3.587 3.960 0.000 0.000 0.248 356 G C 0.949 175.826 174.900 -0.040 0.000 0.979 356 G CA 0.377 45.404 45.100 -0.123 0.000 0.650 356 G HN 0.658 nan 8.290 nan 0.000 0.529 357 N N -0.414 118.259 118.700 -0.045 0.000 2.272 357 N HA 0.044 4.784 4.740 0.000 0.000 0.185 357 N C 0.858 176.367 175.510 -0.001 0.000 1.014 357 N CA 1.622 54.662 53.050 -0.016 0.000 0.870 357 N CB 0.089 38.559 38.487 -0.027 0.000 0.975 357 N HN 0.527 nan 8.380 nan 0.000 0.433 358 V N -0.941 118.970 119.914 -0.005 0.000 2.735 358 V HA 0.796 4.916 4.120 0.000 0.000 0.310 358 V C 0.388 176.595 176.094 0.188 0.000 1.061 358 V CA -0.931 61.399 62.300 0.049 0.000 0.913 358 V CB 1.828 33.623 31.823 -0.047 0.000 1.005 358 V HN 0.145 nan 8.190 nan 0.000 0.428 359 G N 1.632 110.554 108.800 0.203 0.000 2.619 359 G HA2 0.670 4.630 3.960 0.000 0.000 0.296 359 G HA3 0.670 4.630 3.960 0.000 0.000 0.296 359 G C -1.928 173.123 174.900 0.252 0.000 1.334 359 G CA -0.635 44.572 45.100 0.178 0.000 0.934 359 G HN 0.486 nan 8.290 nan 0.000 0.476 360 F N 1.847 121.798 119.950 0.001 0.000 2.410 360 F HA 0.636 5.163 4.527 0.000 0.000 0.349 360 F C -0.216 175.562 175.800 -0.036 0.000 1.117 360 F CA -0.506 57.522 58.000 0.046 0.000 1.104 360 F CB 1.643 40.608 39.000 -0.057 0.000 1.122 360 F HN 0.271 nan 8.300 nan 0.000 0.483 361 V N 6.546 126.154 119.914 -0.510 0.000 2.513 361 V HA 0.587 4.707 4.120 0.000 0.000 0.299 361 V C -0.811 175.034 176.094 -0.415 0.000 1.035 361 V CA -0.871 61.244 62.300 -0.307 0.000 0.889 361 V CB 1.611 33.343 31.823 -0.151 0.000 0.988 361 V HN 0.561 nan 8.190 nan 0.000 0.440 362 V N 3.932 123.711 119.914 -0.224 0.000 2.482 362 V HA 0.437 4.557 4.120 0.000 0.000 0.295 362 V C -0.383 175.498 176.094 -0.355 0.000 1.026 362 V CA -0.632 61.469 62.300 -0.331 0.000 0.856 362 V CB 1.939 33.594 31.823 -0.279 0.000 1.001 362 V HN 0.896 nan 8.190 nan 0.000 0.424 363 N N 7.084 125.428 118.700 -0.593 0.000 2.546 363 N HA 0.371 5.111 4.740 0.000 0.000 0.238 363 N C -2.728 172.490 175.510 -0.486 0.000 0.984 363 N CA -1.616 51.069 53.050 -0.608 0.000 0.935 363 N CB 2.498 40.307 38.487 -1.130 0.000 1.122 363 N HN 0.333 nan 8.380 nan 0.000 0.510 364 P HA 0.144 nan 4.420 nan 0.000 0.279 364 P C 0.198 177.428 177.300 -0.118 0.000 1.239 364 P CA -0.197 62.767 63.100 -0.228 0.000 0.789 364 P CB 2.087 33.646 31.700 -0.235 0.000 0.933 365 K N 1.619 121.994 120.400 -0.041 0.000 2.128 365 K HA 0.045 4.365 4.320 0.000 0.000 0.202 365 K C 0.513 177.113 176.600 -0.000 0.000 1.050 365 K CA 1.033 57.306 56.287 -0.023 0.000 0.966 365 K CB 0.160 32.657 32.500 -0.004 0.000 0.759 365 K HN 0.646 nan 8.250 nan 0.000 0.454 366 T N -1.416 113.158 114.554 0.033 0.000 2.886 366 T HA 0.517 4.867 4.350 0.000 0.000 0.292 366 T C -0.861 173.871 174.700 0.052 0.000 1.012 366 T CA -0.926 61.184 62.100 0.017 0.000 0.982 366 T CB 2.018 70.879 68.868 -0.012 0.000 1.018 366 T HN -0.180 nan 8.240 nan 0.000 0.451 367 V N 4.160 124.086 119.914 0.020 0.000 2.443 367 V HA 0.467 4.587 4.120 0.000 0.000 0.293 367 V C -0.320 175.755 176.094 -0.032 0.000 1.021 367 V CA -1.029 61.290 62.300 0.031 0.000 0.848 367 V CB 1.320 33.152 31.823 0.015 0.000 0.998 367 V HN 0.900 nan 8.190 nan 0.000 0.424 368 N N 2.558 121.211 118.700 -0.079 0.000 2.413 368 N HA 0.305 5.045 4.740 0.000 0.000 0.266 368 N C -0.022 175.444 175.510 -0.072 0.000 1.238 368 N CA -0.654 52.341 53.050 -0.092 0.000 0.972 368 N CB 0.519 38.920 38.487 -0.143 0.000 1.210 368 N HN 0.541 nan 8.380 nan 0.000 0.547 369 Q N 1.221 120.984 119.800 -0.063 0.000 2.337 369 Q HA 0.066 4.406 4.340 0.000 0.000 0.270 369 Q C -0.093 175.875 176.000 -0.053 0.000 1.002 369 Q CA 0.368 56.143 55.803 -0.047 0.000 0.888 369 Q CB 0.095 28.811 28.738 -0.037 0.000 1.222 369 Q HN 0.471 nan 8.270 nan 0.000 0.400 370 N N -1.135 117.543 118.700 -0.037 0.000 2.776 370 N HA -0.178 4.562 4.740 0.000 0.000 0.249 370 N C -0.727 174.757 175.510 -0.043 0.000 1.111 370 N CA 0.991 54.022 53.050 -0.031 0.000 0.711 370 N CB -1.290 37.181 38.487 -0.026 0.000 1.065 370 N HN 0.676 nan 8.380 nan 0.000 0.556 371 A N 0.775 123.568 122.820 -0.045 0.000 2.351 371 A HA 0.702 5.022 4.320 0.000 0.000 0.257 371 A C 0.869 178.450 177.584 -0.005 0.000 1.087 371 A CA 0.180 52.205 52.037 -0.020 0.000 0.798 371 A CB 0.675 19.702 19.000 0.045 0.000 1.033 371 A HN 0.478 nan 8.150 nan 0.000 0.488 372 R N 0.543 121.075 120.500 0.053 0.000 2.709 372 R HA 0.575 4.915 4.340 0.000 0.000 0.270 372 R C -2.144 174.220 176.300 0.106 0.000 1.038 372 R CA -0.926 55.189 56.100 0.025 0.000 0.872 372 R CB 0.784 31.119 30.300 0.059 0.000 1.259 372 R HN 0.452 nan 8.270 nan 0.000 0.473 373 L N 2.528 123.800 121.223 0.083 0.000 2.296 373 L HA 0.485 4.825 4.340 0.000 0.000 0.286 373 L C -0.677 176.296 176.870 0.172 0.000 1.023 373 L CA -1.045 53.878 54.840 0.137 0.000 0.812 373 L CB 1.645 43.788 42.059 0.140 0.000 1.223 373 L HN 0.448 nan 8.230 nan 0.000 0.421 374 L N 4.773 126.124 121.223 0.213 0.000 2.262 374 L HA 0.420 4.760 4.340 0.000 0.000 0.288 374 L C -0.097 176.878 176.870 0.174 0.000 1.035 374 L CA -0.284 54.715 54.840 0.264 0.000 0.820 374 L CB 1.122 43.459 42.059 0.462 0.000 1.204 374 L HN 0.488 nan 8.230 nan 0.000 0.424 375 M N 2.405 122.007 119.600 0.004 0.000 2.367 375 M HA 0.548 5.028 4.480 0.000 0.000 0.339 375 M C 0.380 176.390 176.300 -0.483 0.000 1.177 375 M CA -0.379 54.741 55.300 -0.300 0.000 1.068 375 M CB 1.446 33.824 32.600 -0.371 0.000 1.602 375 M HN 0.564 nan 8.290 nan 0.000 0.457 376 G N 2.449 110.772 108.800 -0.795 0.000 2.687 376 G HA2 0.694 4.654 3.960 0.000 0.000 0.301 376 G HA3 0.694 4.654 3.960 0.000 0.000 0.301 376 G C -2.035 172.395 174.900 -0.783 0.000 1.416 376 G CA -0.285 44.135 45.100 -1.133 0.000 1.005 376 G HN 0.581 nan 8.290 nan 0.000 0.509 377 Y N 0.195 120.497 120.300 0.003 0.000 2.499 377 Y HA 0.568 5.118 4.550 0.000 0.000 0.347 377 Y C 0.283 176.415 175.900 0.387 0.000 0.987 377 Y CA -0.909 57.399 58.100 0.347 0.000 1.044 377 Y CB 2.741 41.529 38.460 0.546 0.000 1.245 377 Y HN 0.420 nan 8.280 nan 0.000 0.461 378 E N 2.361 122.867 120.200 0.511 0.000 2.176 378 E HA 0.416 4.766 4.350 0.000 0.000 0.267 378 E C -1.770 174.971 176.600 0.235 0.000 0.893 378 E CA -0.796 55.742 56.400 0.230 0.000 0.761 378 E CB 1.683 31.549 29.700 0.276 0.000 1.133 378 E HN 0.555 nan 8.360 nan 0.000 0.409 379 Y N 0.451 120.733 120.300 -0.030 0.000 2.609 379 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 379 Y C -1.745 174.099 175.900 -0.094 0.000 1.129 379 Y CA -1.513 56.487 58.100 -0.166 0.000 1.040 379 Y CB 0.976 39.183 38.460 -0.421 0.000 1.310 379 Y HN 0.312 nan 8.280 nan 0.000 0.460 380 F N 1.832 121.875 119.950 0.156 0.000 2.375 380 F HA 0.542 5.069 4.527 0.000 0.000 0.361 380 F C 0.311 176.160 175.800 0.082 0.000 1.117 380 F CA -0.844 57.200 58.000 0.073 0.000 1.037 380 F CB 2.133 41.127 39.000 -0.010 0.000 1.192 380 F HN 0.720 nan 8.300 nan 0.000 0.452 381 T N 1.822 116.530 114.554 0.257 0.000 2.932 381 T HA 0.328 4.678 4.350 0.000 0.000 0.289 381 T C -0.419 174.350 174.700 0.114 0.000 1.039 381 T CA -0.720 61.478 62.100 0.163 0.000 1.024 381 T CB 1.222 70.085 68.868 -0.009 0.000 1.090 381 T HN 0.562 nan 8.240 nan 0.000 0.496 382 S N 3.734 119.532 115.700 0.164 0.000 2.455 382 S HA 0.271 4.741 4.470 0.000 0.000 0.278 382 S C 1.306 175.964 174.600 0.097 0.000 1.216 382 S CA -0.593 57.668 58.200 0.102 0.000 1.055 382 S CB 0.636 63.900 63.200 0.106 0.000 0.939 382 S HN 0.796 nan 8.310 nan 0.000 0.494 383 R N 2.187 122.718 120.500 0.053 0.000 2.154 383 R HA -0.115 4.225 4.340 0.000 0.000 0.248 383 R C 1.879 178.215 176.300 0.059 0.000 1.155 383 R CA 2.054 58.178 56.100 0.038 0.000 0.979 383 R CB -1.028 29.277 30.300 0.009 0.000 0.869 383 R HN 0.739 nan 8.270 nan 0.000 0.452 384 T N 0.566 115.157 114.554 0.061 0.000 2.812 384 T HA -0.094 4.256 4.350 0.000 0.000 0.264 384 T C 1.518 176.262 174.700 0.073 0.000 1.042 384 T CA 1.105 63.240 62.100 0.059 0.000 1.140 384 T CB -0.048 68.849 68.868 0.049 0.000 0.870 384 T HN 0.379 nan 8.240 nan 0.000 0.445 385 E N 0.745 121.003 120.200 0.096 0.000 2.051 385 E HA -0.094 4.256 4.350 0.000 0.000 0.192 385 E C 2.048 178.723 176.600 0.126 0.000 0.991 385 E CA 0.923 57.387 56.400 0.107 0.000 0.799 385 E CB -0.256 29.530 29.700 0.144 0.000 0.748 385 E HN 0.278 nan 8.360 nan 0.000 0.449 386 L N 0.394 121.737 121.223 0.200 0.000 2.093 386 L HA -0.147 4.193 4.340 0.000 0.000 0.208 386 L C 2.390 179.342 176.870 0.136 0.000 1.085 386 L CA 1.015 56.005 54.840 0.250 0.000 0.755 386 L CB -0.937 41.309 42.059 0.312 0.000 0.904 386 L HN 0.065 nan 8.230 nan 0.000 0.435 387 V N -0.002 119.971 119.914 0.098 0.000 2.287 387 V HA -0.279 3.841 4.120 0.000 0.000 0.248 387 V C 2.042 178.168 176.094 0.053 0.000 1.053 387 V CA 2.353 64.694 62.300 0.068 0.000 1.027 387 V CB -0.202 31.654 31.823 0.055 0.000 0.646 387 V HN 0.578 nan 8.190 nan 0.000 0.447 388 N N -0.140 118.589 118.700 0.049 0.000 2.463 388 N HA 0.297 5.037 4.740 0.000 0.000 0.183 388 N C 0.751 176.273 175.510 0.019 0.000 1.064 388 N CA 0.988 54.057 53.050 0.031 0.000 0.879 388 N CB 0.384 38.888 38.487 0.027 0.000 1.148 388 N HN 0.517 nan 8.380 nan 0.000 0.451 389 A N 0.062 122.893 122.820 0.018 0.000 2.956 389 A HA 0.694 5.014 4.320 0.000 0.000 0.294 389 A C 0.212 177.779 177.584 -0.029 0.000 0.993 389 A CA -0.388 51.645 52.037 -0.006 0.000 1.032 389 A CB -0.232 18.768 19.000 -0.001 0.000 1.129 389 A HN 0.111 nan 8.150 nan 0.000 0.505 390 G N -0.343 108.434 108.800 -0.039 0.000 2.566 390 G HA2 0.598 4.558 3.960 0.000 0.000 0.311 390 G HA3 0.598 4.558 3.960 0.000 0.000 0.311 390 G C -0.635 174.233 174.900 -0.054 0.000 1.322 390 G CA -0.267 44.774 45.100 -0.098 0.000 0.969 390 G HN 0.141 nan 8.290 nan 0.000 0.490 391 T N 0.698 115.243 114.554 -0.016 0.000 2.804 391 T HA 0.582 4.932 4.350 0.000 0.000 0.290 391 T C -0.500 174.266 174.700 0.111 0.000 1.099 391 T CA -0.441 61.666 62.100 0.012 0.000 1.011 391 T CB 1.519 70.347 68.868 -0.067 0.000 1.291 391 T HN 0.390 nan 8.240 nan 0.000 0.523 392 I N 2.236 122.865 120.570 0.098 0.000 2.404 392 I HA 0.617 4.787 4.170 0.000 0.000 0.293 392 I C -0.573 175.630 176.117 0.144 0.000 0.992 392 I CA -0.306 61.057 61.300 0.106 0.000 1.149 392 I CB 1.703 39.752 38.000 0.082 0.000 1.315 392 I HN 0.863 nan 8.210 nan 0.000 0.446 393 S N 2.033 117.829 115.700 0.160 0.000 3.056 393 S HA 0.005 4.475 4.470 0.000 0.000 0.260 393 S C -0.468 174.205 174.600 0.122 0.000 0.486 393 S CA -0.872 57.389 58.200 0.102 0.000 0.578 393 S CB -0.091 63.140 63.200 0.052 0.000 0.758 393 S HN 0.623 nan 8.310 nan 0.000 0.680 394 T N 2.481 117.052 114.554 0.027 0.000 3.200 394 T HA 0.459 4.809 4.350 0.000 0.000 0.284 394 T C 0.524 175.193 174.700 -0.051 0.000 1.009 394 T CA 0.492 62.581 62.100 -0.018 0.000 0.907 394 T CB 0.141 68.945 68.868 -0.108 0.000 1.120 394 T HN 1.309 nan 8.240 nan 0.000 0.534 395 T N 0.000 114.537 114.554 -0.028 0.000 3.816 395 T HA 0.000 4.350 4.350 0.000 0.000 0.228 395 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 395 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 395 T HN 0.000 nan 8.240 nan 0.000 0.658