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 3bxx_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVCVTGASG FIGSWLVMRL LERGYTVRAT VRDPTNVKKV KHLLDLPKAE DATA SEQUENCE THLTLWKADL ADEGSFDEAI KGCTGVFHVA TPMDFESKDP ENEVIKPTIE DATA SEQUENCE GMLGIMKSCA AAKTVRRLVF TSSAGTVNIQ EHQLPVYDES CWSDMEFCRA DATA SEQUENCE KKMTAWMYFV SKTLAEQAAW KYAKENNIDF ITIIPTLVVG PFIMSSMPPS DATA SEQUENCE LITALSPITG NEAHYSIIRQ GQFVHLDDLC NAHIYLFENP KAEGRYICSS DATA SEQUENCE HDCIILDLAK MLREKYPEYN IPTEFKGVDE NLKSVCFSSK KLTDLGFEFK DATA SEQUENCE YSLEDMFTGA VDTCRAKGLL PPSH 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.695 176.600 0.159 0.000 1.382 6 E CA 0.000 56.433 56.400 0.056 0.000 0.976 6 E CB 0.000 29.732 29.700 0.054 0.000 0.812 7 T N 1.386 116.048 114.554 0.181 0.000 2.792 7 T HA 0.536 4.886 4.350 0.001 0.000 0.280 7 T C -0.792 174.012 174.700 0.174 0.000 0.990 7 T CA -0.526 61.683 62.100 0.182 0.000 0.960 7 T CB 1.218 70.161 68.868 0.126 0.000 0.939 7 T HN 0.564 nan 8.240 nan 0.000 0.439 8 V N 1.469 121.480 119.914 0.162 0.000 2.531 8 V HA 0.601 4.722 4.120 0.001 0.000 0.301 8 V C 0.328 176.449 176.094 0.046 0.000 1.034 8 V CA -1.326 61.014 62.300 0.067 0.000 0.865 8 V CB 0.645 32.477 31.823 0.015 0.000 0.995 8 V HN 0.995 nan 8.190 nan 0.000 0.424 9 C N 5.237 124.541 119.300 0.007 0.000 2.637 9 C HA 0.684 5.145 4.460 0.001 0.000 0.418 9 C C 0.349 175.394 174.990 0.092 0.000 1.319 9 C CA 0.347 59.377 59.018 0.021 0.000 1.949 9 C CB 0.039 27.761 27.740 -0.031 0.000 2.639 9 C HN 0.899 nan 8.230 nan 0.000 0.594 10 V N 6.907 126.882 119.914 0.102 0.000 2.380 10 V HA 0.313 4.434 4.120 0.001 0.000 0.286 10 V C 0.481 176.659 176.094 0.141 0.000 1.015 10 V CA -0.318 62.051 62.300 0.115 0.000 0.834 10 V CB 1.581 33.415 31.823 0.019 0.000 1.009 10 V HN 1.007 nan 8.190 nan 0.000 0.428 11 T N 0.637 115.299 114.554 0.181 0.000 2.884 11 T HA 0.528 4.879 4.350 0.001 0.000 0.298 11 T C 1.005 175.836 174.700 0.218 0.000 0.998 11 T CA 0.427 62.681 62.100 0.257 0.000 1.124 11 T CB 1.251 70.263 68.868 0.241 0.000 0.931 11 T HN 1.885 nan 8.240 nan 0.000 0.531 12 G N 1.653 110.586 108.800 0.221 0.000 2.248 12 G HA2 -0.017 3.943 3.960 0.001 0.000 0.263 12 G HA3 -0.017 3.943 3.960 0.001 0.000 0.263 12 G C 0.814 175.779 174.900 0.108 0.000 1.082 12 G CA -0.120 45.074 45.100 0.156 0.000 0.863 12 G HN 1.474 nan 8.290 nan 0.000 0.495 13 A N -0.067 122.814 122.820 0.102 0.000 2.172 13 A HA 0.270 4.590 4.320 0.001 0.000 0.216 13 A C 2.573 180.213 177.584 0.092 0.000 1.154 13 A CA 2.212 54.293 52.037 0.074 0.000 0.701 13 A CB -0.441 18.595 19.000 0.059 0.000 0.789 13 A HN 1.747 nan 8.150 nan 0.000 0.465 14 S N 0.028 115.789 115.700 0.102 0.000 2.402 14 S HA 0.146 4.617 4.470 0.001 0.000 0.229 14 S C 1.439 176.198 174.600 0.266 0.000 1.021 14 S CA 0.438 58.742 58.200 0.174 0.000 0.974 14 S CB -1.090 62.185 63.200 0.125 0.000 0.800 14 S HN 0.717 nan 8.310 nan 0.000 0.484 15 G N 0.531 109.424 108.800 0.155 0.000 2.661 15 G HA2 0.264 4.225 3.960 0.001 0.000 0.272 15 G HA3 0.264 4.225 3.960 0.001 0.000 0.272 15 G C 0.297 175.289 174.900 0.152 0.000 1.296 15 G CA -0.039 45.140 45.100 0.132 0.000 0.998 15 G HN 0.254 nan 8.290 nan 0.000 0.553 16 F N -0.340 119.581 119.950 -0.048 0.000 2.128 16 F HA 0.056 4.584 4.527 0.002 0.000 0.295 16 F C 2.361 178.134 175.800 -0.045 0.000 1.100 16 F CA 1.221 59.169 58.000 -0.088 0.000 1.260 16 F CB -0.116 38.762 39.000 -0.202 0.000 1.009 16 F HN 0.235 nan 8.300 nan 0.000 0.476 17 I N -0.029 120.455 120.570 -0.144 0.000 2.206 17 I HA -0.088 4.083 4.170 0.001 0.000 0.239 17 I C 2.822 178.858 176.117 -0.135 0.000 1.078 17 I CA 1.186 62.344 61.300 -0.238 0.000 1.367 17 I CB -1.421 36.483 38.000 -0.161 0.000 1.078 17 I HN 0.238 nan 8.210 nan 0.000 0.413 18 G N 1.148 109.906 108.800 -0.070 0.000 2.556 18 G HA2 -0.369 3.592 3.960 0.001 0.000 0.220 18 G HA3 -0.369 3.592 3.960 0.001 0.000 0.220 18 G C 1.779 176.679 174.900 0.001 0.000 1.156 18 G CA 1.683 46.759 45.100 -0.040 0.000 0.766 18 G HN 0.518 nan 8.290 nan 0.000 0.583 19 S N -0.672 115.076 115.700 0.080 0.000 2.344 19 S HA -0.168 4.303 4.470 0.001 0.000 0.217 19 S C 2.074 176.732 174.600 0.096 0.000 1.033 19 S CA 1.417 59.699 58.200 0.138 0.000 1.017 19 S CB -0.989 62.391 63.200 0.299 0.000 0.941 19 S HN 0.565 nan 8.310 nan 0.000 0.430 20 W N 1.855 123.096 121.300 -0.098 0.000 2.321 20 W HA -0.166 4.495 4.660 0.001 0.000 0.306 20 W C 2.179 178.605 176.519 -0.154 0.000 1.217 20 W CA 1.523 58.790 57.345 -0.130 0.000 1.257 20 W CB -0.625 28.709 29.460 -0.211 0.000 1.145 20 W HN 0.399 nan 8.180 nan 0.000 0.509 21 L N 0.544 121.769 121.223 0.002 0.000 2.081 21 L HA -0.224 4.117 4.340 0.001 0.000 0.212 21 L C 2.299 179.039 176.870 -0.218 0.000 1.080 21 L CA 1.817 56.545 54.840 -0.186 0.000 0.754 21 L CB -1.244 40.597 42.059 -0.363 0.000 0.893 21 L HN -0.196 nan 8.230 nan 0.000 0.433 22 V N -0.864 118.962 119.914 -0.147 0.000 2.407 22 V HA -0.278 3.842 4.120 0.001 0.000 0.245 22 V C 2.498 178.522 176.094 -0.117 0.000 1.041 22 V CA 1.770 64.000 62.300 -0.116 0.000 1.040 22 V CB -0.306 31.487 31.823 -0.050 0.000 0.671 22 V HN 0.574 nan 8.190 nan 0.000 0.455 23 M N -0.664 118.846 119.600 -0.150 0.000 2.108 23 M HA -0.213 4.268 4.480 0.001 0.000 0.261 23 M C 2.415 178.585 176.300 -0.218 0.000 1.066 23 M CA 1.915 57.089 55.300 -0.210 0.000 1.107 23 M CB -0.206 32.165 32.600 -0.382 0.000 1.356 23 M HN 0.145 nan 8.290 nan 0.000 0.406 24 R N 0.393 120.747 120.500 -0.244 0.000 2.062 24 R HA 0.024 4.365 4.340 0.001 0.000 0.229 24 R C 2.173 178.420 176.300 -0.089 0.000 1.128 24 R CA 1.193 57.191 56.100 -0.169 0.000 0.960 24 R CB -1.123 29.103 30.300 -0.123 0.000 0.855 24 R HN 0.480 nan 8.270 nan 0.000 0.432 25 L N 0.843 121.981 121.223 -0.141 0.000 2.187 25 L HA -0.175 4.166 4.340 0.001 0.000 0.213 25 L C 2.365 179.256 176.870 0.036 0.000 1.100 25 L CA 0.949 55.707 54.840 -0.136 0.000 0.765 25 L CB -0.344 41.532 42.059 -0.305 0.000 0.904 25 L HN 0.162 nan 8.230 nan 0.000 0.437 26 L N -0.745 120.476 121.223 -0.003 0.000 2.049 26 L HA -0.125 4.215 4.340 0.001 0.000 0.203 26 L C 2.493 179.374 176.870 0.019 0.000 1.074 26 L CA 1.086 55.940 54.840 0.024 0.000 0.749 26 L CB -0.564 41.506 42.059 0.018 0.000 0.907 26 L HN 0.305 nan 8.230 nan 0.000 0.439 27 E N 0.226 120.421 120.200 -0.008 0.000 2.273 27 E HA -0.258 4.093 4.350 0.001 0.000 0.198 27 E C 1.622 178.236 176.600 0.023 0.000 1.002 27 E CA 0.833 57.228 56.400 -0.008 0.000 0.828 27 E CB -0.153 29.522 29.700 -0.041 0.000 0.747 27 E HN 0.353 nan 8.360 nan 0.000 0.491 28 R N -0.215 120.327 120.500 0.069 0.000 2.552 28 R HA 0.110 4.450 4.340 0.001 0.000 0.314 28 R C 0.433 176.775 176.300 0.070 0.000 1.041 28 R CA 0.401 56.566 56.100 0.109 0.000 1.076 28 R CB 0.202 30.633 30.300 0.218 0.000 1.290 28 R HN 0.205 nan 8.270 nan 0.000 0.563 29 G N 0.735 109.529 108.800 -0.010 0.000 2.198 29 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 29 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 29 G C -0.385 174.396 174.900 -0.199 0.000 1.025 29 G CA 0.388 45.400 45.100 -0.147 0.000 0.769 29 G HN 0.318 nan 8.290 nan 0.000 0.507 30 Y N -0.413 119.813 120.300 -0.122 0.000 2.408 30 Y HA 0.643 5.194 4.550 0.001 0.000 0.324 30 Y C 1.235 177.058 175.900 -0.129 0.000 1.302 30 Y CA -0.194 57.861 58.100 -0.075 0.000 1.384 30 Y CB 1.243 39.710 38.460 0.012 0.000 1.367 30 Y HN 0.037 nan 8.280 nan 0.000 0.525 31 T N 2.017 116.678 114.554 0.178 0.000 2.809 31 T HA 0.479 4.830 4.350 0.001 0.000 0.296 31 T C -0.953 173.864 174.700 0.195 0.000 1.015 31 T CA -0.572 61.644 62.100 0.192 0.000 0.954 31 T CB 0.190 69.189 68.868 0.218 0.000 0.950 31 T HN 0.275 nan 8.240 nan 0.000 0.450 32 V N 4.846 124.861 119.914 0.168 0.000 2.539 32 V HA 0.491 4.612 4.120 0.001 0.000 0.292 32 V C 0.359 176.551 176.094 0.163 0.000 1.045 32 V CA -0.960 61.417 62.300 0.128 0.000 0.945 32 V CB 1.440 33.309 31.823 0.077 0.000 0.993 32 V HN 0.704 nan 8.190 nan 0.000 0.464 33 R N 2.972 123.562 120.500 0.151 0.000 2.247 33 R HA 0.646 4.986 4.340 0.001 0.000 0.329 33 R C -0.229 176.203 176.300 0.219 0.000 1.014 33 R CA -0.298 55.940 56.100 0.230 0.000 0.907 33 R CB 1.483 31.804 30.300 0.034 0.000 1.146 33 R HN 0.831 nan 8.270 nan 0.000 0.499 34 A N 2.321 125.304 122.820 0.272 0.000 2.320 34 A HA 0.281 4.602 4.320 0.001 0.000 0.287 34 A C 0.504 178.248 177.584 0.267 0.000 1.181 34 A CA -0.374 51.783 52.037 0.201 0.000 0.831 34 A CB 0.627 19.702 19.000 0.125 0.000 1.102 34 A HN 0.667 nan 8.150 nan 0.000 0.513 35 T N 0.155 114.845 114.554 0.227 0.000 2.907 35 T HA 0.676 5.027 4.350 0.001 0.000 0.284 35 T C -0.148 174.638 174.700 0.143 0.000 1.004 35 T CA 0.064 62.291 62.100 0.211 0.000 1.063 35 T CB 0.784 69.798 68.868 0.243 0.000 0.992 35 T HN 1.713 nan 8.240 nan 0.000 0.483 36 V N 1.391 121.355 119.914 0.083 0.000 3.188 36 V HA 0.597 4.718 4.120 0.001 0.000 0.305 36 V C 0.942 177.042 176.094 0.009 0.000 1.232 36 V CA -1.364 60.966 62.300 0.051 0.000 1.043 36 V CB 1.779 33.618 31.823 0.027 0.000 1.068 36 V HN 0.882 nan 8.190 nan 0.000 0.439 37 R N -0.148 120.355 120.500 0.005 0.000 2.119 37 R HA 0.160 4.501 4.340 0.001 0.000 0.222 37 R C -0.182 176.101 176.300 -0.028 0.000 1.088 37 R CA 1.363 57.450 56.100 -0.020 0.000 0.984 37 R CB 0.218 30.508 30.300 -0.017 0.000 0.884 37 R HN 0.900 nan 8.270 nan 0.000 0.447 38 D N -0.781 119.606 120.400 -0.023 0.000 2.386 38 D HA 0.131 4.772 4.640 0.001 0.000 0.247 38 D C -2.121 174.162 176.300 -0.029 0.000 1.336 38 D CA -2.072 51.911 54.000 -0.028 0.000 0.976 38 D CB 1.806 42.590 40.800 -0.028 0.000 1.257 38 D HN -0.173 nan 8.370 nan 0.000 0.570 39 P HA -0.019 nan 4.420 nan 0.000 0.229 39 P C 1.056 178.329 177.300 -0.044 0.000 1.160 39 P CA 0.675 63.747 63.100 -0.047 0.000 0.777 39 P CB -0.034 31.627 31.700 -0.064 0.000 0.814 40 T N -4.715 109.817 114.554 -0.036 0.000 3.160 40 T HA 0.011 4.362 4.350 0.001 0.000 0.257 40 T C 0.844 175.531 174.700 -0.021 0.000 1.147 40 T CA -0.128 61.954 62.100 -0.029 0.000 1.064 40 T CB -0.838 68.015 68.868 -0.025 0.000 0.949 40 T HN -0.086 nan 8.240 nan 0.000 0.526 41 N N 1.372 120.061 118.700 -0.019 0.000 2.462 41 N HA 0.207 4.948 4.740 0.001 0.000 0.242 41 N C 0.949 176.458 175.510 -0.001 0.000 1.010 41 N CA -0.354 52.692 53.050 -0.007 0.000 0.939 41 N CB 1.502 39.986 38.487 -0.005 0.000 1.127 41 N HN -0.014 nan 8.380 nan 0.000 0.509 42 V N 3.901 123.819 119.914 0.007 0.000 2.548 42 V HA -0.133 3.988 4.120 0.001 0.000 0.249 42 V C 2.073 178.196 176.094 0.049 0.000 1.055 42 V CA 1.147 63.455 62.300 0.013 0.000 1.065 42 V CB -0.286 31.546 31.823 0.015 0.000 0.681 42 V HN 0.569 nan 8.190 nan 0.000 0.462 43 K N 0.490 120.930 120.400 0.066 0.000 2.147 43 K HA -0.098 4.223 4.320 0.001 0.000 0.205 43 K C 1.937 178.664 176.600 0.212 0.000 1.049 43 K CA 1.060 57.419 56.287 0.119 0.000 0.936 43 K CB -0.234 32.315 32.500 0.080 0.000 0.722 43 K HN 0.400 nan 8.250 nan 0.000 0.446 44 K N 0.463 120.936 120.400 0.122 0.000 2.323 44 K HA 0.031 4.352 4.320 0.001 0.000 0.197 44 K C 1.957 178.480 176.600 -0.128 0.000 1.043 44 K CA 0.755 57.109 56.287 0.112 0.000 0.997 44 K CB 0.509 33.037 32.500 0.047 0.000 0.807 44 K HN 0.147 nan 8.250 nan 0.000 0.497 45 V N -2.702 117.111 119.914 -0.168 0.000 3.484 45 V HA 0.162 4.283 4.120 0.001 0.000 0.252 45 V C 2.184 178.123 176.094 -0.258 0.000 1.282 45 V CA 0.106 62.256 62.300 -0.249 0.000 1.104 45 V CB 0.086 31.835 31.823 -0.122 0.000 0.868 45 V HN -0.037 nan 8.190 nan 0.000 0.457 46 K N 1.483 121.804 120.400 -0.132 0.000 2.000 46 K HA -0.316 4.005 4.320 0.001 0.000 0.218 46 K C 2.421 178.991 176.600 -0.050 0.000 1.053 46 K CA 2.701 58.960 56.287 -0.046 0.000 0.946 46 K CB -0.654 31.872 32.500 0.044 0.000 0.723 46 K HN 0.858 nan 8.250 nan 0.000 0.446 47 H N 0.626 119.713 119.070 0.030 0.000 2.325 47 H HA -0.220 4.336 4.556 0.002 0.000 0.293 47 H C 2.253 177.594 175.328 0.021 0.000 1.106 47 H CA 1.904 57.973 56.048 0.034 0.000 1.247 47 H CB -1.079 28.722 29.762 0.065 0.000 1.359 47 H HN 0.268 nan 8.280 nan 0.000 0.488 48 L N 0.651 121.731 121.223 -0.239 0.000 1.955 48 L HA -0.186 4.155 4.340 0.001 0.000 0.213 48 L C 3.135 179.971 176.870 -0.057 0.000 1.072 48 L CA 1.239 56.013 54.840 -0.111 0.000 0.755 48 L CB -0.612 41.364 42.059 -0.139 0.000 0.888 48 L HN 0.172 nan 8.230 nan 0.000 0.432 49 L N -0.153 121.027 121.223 -0.072 0.000 2.447 49 L HA -0.224 4.117 4.340 0.001 0.000 0.225 49 L C 1.480 178.339 176.870 -0.019 0.000 1.148 49 L CA 0.682 55.498 54.840 -0.040 0.000 0.808 49 L CB -0.607 41.424 42.059 -0.047 0.000 0.928 49 L HN 0.359 nan 8.230 nan 0.000 0.448 50 D N -0.241 120.156 120.400 -0.005 0.000 2.349 50 D HA 0.111 4.752 4.640 0.001 0.000 0.215 50 D C 0.797 177.098 176.300 0.001 0.000 1.016 50 D CA 0.250 54.254 54.000 0.007 0.000 0.870 50 D CB 0.086 40.901 40.800 0.026 0.000 0.917 50 D HN 0.217 nan 8.370 nan 0.000 0.524 51 L N 3.182 124.402 121.223 -0.004 0.000 2.513 51 L HA 0.124 4.464 4.340 0.001 0.000 0.272 51 L C -1.833 175.032 176.870 -0.007 0.000 1.187 51 L CA -1.348 53.482 54.840 -0.016 0.000 0.895 51 L CB -0.027 42.019 42.059 -0.023 0.000 1.147 51 L HN -0.174 nan 8.230 nan 0.000 0.483 52 P HA 0.010 nan 4.420 nan 0.000 0.269 52 P C -0.272 177.043 177.300 0.026 0.000 1.209 52 P CA -0.133 62.969 63.100 0.004 0.000 0.776 52 P CB 0.691 32.390 31.700 -0.002 0.000 0.876 53 K N -0.170 120.256 120.400 0.043 0.000 3.512 53 K HA -0.219 4.102 4.320 0.001 0.000 0.309 53 K C 1.295 177.937 176.600 0.069 0.000 1.350 53 K CA 0.842 57.183 56.287 0.089 0.000 0.960 53 K CB -2.118 30.498 32.500 0.193 0.000 1.290 53 K HN 0.549 nan 8.250 nan 0.000 0.454 54 A N 1.205 124.044 122.820 0.032 0.000 1.933 54 A HA -0.203 4.118 4.320 0.001 0.000 0.218 54 A C 1.962 179.548 177.584 0.002 0.000 1.175 54 A CA 1.834 53.884 52.037 0.021 0.000 0.628 54 A CB -0.218 18.783 19.000 0.002 0.000 0.814 54 A HN 0.499 nan 8.150 nan 0.000 0.444 55 E N -0.725 119.463 120.200 -0.020 0.000 2.047 55 E HA -0.126 4.225 4.350 0.001 0.000 0.191 55 E C 2.128 178.681 176.600 -0.077 0.000 0.987 55 E CA 1.727 58.101 56.400 -0.043 0.000 0.799 55 E CB -0.313 29.360 29.700 -0.045 0.000 0.752 55 E HN 0.682 nan 8.360 nan 0.000 0.449 56 T N 0.070 114.538 114.554 -0.142 0.000 2.812 56 T HA -0.073 4.277 4.350 0.001 0.000 0.264 56 T C 1.567 176.048 174.700 -0.366 0.000 1.042 56 T CA 1.043 62.946 62.100 -0.327 0.000 1.140 56 T CB -0.113 68.386 68.868 -0.615 0.000 0.870 56 T HN 0.207 nan 8.240 nan 0.000 0.445 57 H N -0.626 118.465 119.070 0.035 0.000 2.615 57 H HA 0.376 4.933 4.556 0.001 0.000 0.275 57 H C 0.388 175.758 175.328 0.069 0.000 0.981 57 H CA -0.307 55.774 56.048 0.055 0.000 1.252 57 H CB -0.021 29.777 29.762 0.059 0.000 1.447 57 H HN 0.186 nan 8.280 nan 0.000 0.498 58 L N 3.007 124.319 121.223 0.149 0.000 2.290 58 L HA 0.282 4.622 4.340 0.001 0.000 0.284 58 L C 0.467 177.390 176.870 0.088 0.000 1.078 58 L CA -0.106 54.803 54.840 0.115 0.000 0.815 58 L CB 0.974 43.076 42.059 0.072 0.000 1.162 58 L HN 0.139 nan 8.230 nan 0.000 0.435 59 T N 4.511 119.147 114.554 0.137 0.000 2.932 59 T HA 0.716 5.067 4.350 0.001 0.000 0.289 59 T C -0.461 174.301 174.700 0.103 0.000 1.039 59 T CA -0.804 61.352 62.100 0.093 0.000 1.024 59 T CB 1.005 69.978 68.868 0.176 0.000 1.090 59 T HN 0.543 nan 8.240 nan 0.000 0.496 60 L N 1.376 122.516 121.223 -0.138 0.000 2.323 60 L HA 0.787 5.128 4.340 0.001 0.000 0.265 60 L C -1.238 175.359 176.870 -0.455 0.000 1.012 60 L CA -1.075 53.710 54.840 -0.091 0.000 0.820 60 L CB 2.180 44.182 42.059 -0.095 0.000 1.334 60 L HN 0.757 nan 8.230 nan 0.000 0.427 61 W N 0.423 121.707 121.300 -0.026 0.000 3.296 61 W HA 0.403 5.064 4.660 0.001 0.000 0.314 61 W C -0.693 175.777 176.519 -0.082 0.000 1.238 61 W CA -0.597 56.720 57.345 -0.046 0.000 1.193 61 W CB 1.753 31.193 29.460 -0.034 0.000 1.383 61 W HN 0.201 nan 8.180 nan 0.000 0.545 62 K N 2.149 122.618 120.400 0.114 0.000 2.347 62 K HA 0.802 5.122 4.320 0.001 0.000 0.262 62 K C -0.768 175.766 176.600 -0.110 0.000 1.052 62 K CA -0.159 56.121 56.287 -0.011 0.000 0.946 62 K CB 0.369 32.851 32.500 -0.031 0.000 1.220 62 K HN 0.539 nan 8.250 nan 0.000 0.450 63 A N 3.173 125.838 122.820 -0.258 0.000 2.498 63 A HA 0.487 4.808 4.320 0.001 0.000 0.298 63 A C -1.770 175.580 177.584 -0.391 0.000 1.075 63 A CA -0.772 50.928 52.037 -0.562 0.000 0.714 63 A CB 1.678 19.773 19.000 -1.507 0.000 1.299 63 A HN 0.698 nan 8.150 nan 0.000 0.407 64 D N 1.696 121.934 120.400 -0.270 0.000 2.788 64 D HA 0.368 5.009 4.640 0.001 0.000 0.247 64 D C 0.776 177.136 176.300 0.100 0.000 1.236 64 D CA -0.483 53.497 54.000 -0.033 0.000 0.898 64 D CB 1.452 42.240 40.800 -0.020 0.000 1.401 64 D HN 0.345 nan 8.370 nan 0.000 0.549 65 L N 2.813 124.201 121.223 0.274 0.000 2.089 65 L HA -0.230 4.111 4.340 0.001 0.000 0.213 65 L C 2.407 179.355 176.870 0.130 0.000 1.079 65 L CA 1.867 56.867 54.840 0.267 0.000 0.758 65 L CB -0.317 41.873 42.059 0.219 0.000 0.891 65 L HN 0.517 nan 8.230 nan 0.000 0.433 66 A N -1.429 121.442 122.820 0.086 0.000 2.172 66 A HA -0.099 4.222 4.320 0.001 0.000 0.216 66 A C 0.381 177.984 177.584 0.033 0.000 1.154 66 A CA 0.860 52.926 52.037 0.047 0.000 0.701 66 A CB -0.436 18.585 19.000 0.034 0.000 0.789 66 A HN 0.274 nan 8.150 nan 0.000 0.465 67 D N 0.482 120.902 120.400 0.033 0.000 2.329 67 D HA 0.300 4.941 4.640 0.001 0.000 0.232 67 D C -0.153 176.161 176.300 0.025 0.000 1.088 67 D CA -0.272 53.736 54.000 0.013 0.000 0.835 67 D CB 0.878 41.671 40.800 -0.013 0.000 1.078 67 D HN 0.454 nan 8.370 nan 0.000 0.495 68 E N 0.770 120.979 120.200 0.014 0.000 2.558 68 E HA 0.172 4.522 4.350 0.001 0.000 0.255 68 E C 1.099 177.707 176.600 0.014 0.000 0.968 68 E CA 0.404 56.811 56.400 0.012 0.000 0.939 68 E CB 0.170 29.869 29.700 -0.001 0.000 0.921 68 E HN 0.670 nan 8.360 nan 0.000 0.477 69 G N 3.448 112.263 108.800 0.024 0.000 2.233 69 G HA2 -0.376 3.585 3.960 0.001 0.000 0.270 69 G HA3 -0.376 3.585 3.960 0.001 0.000 0.270 69 G C 0.755 175.671 174.900 0.027 0.000 1.011 69 G CA 0.905 46.020 45.100 0.026 0.000 0.762 69 G HN 0.747 nan 8.290 nan 0.000 0.511 70 S N -1.521 114.191 115.700 0.020 0.000 2.603 70 S HA 0.242 4.713 4.470 0.001 0.000 0.229 70 S C 1.462 175.950 174.600 -0.186 0.000 0.972 70 S CA 1.016 59.165 58.200 -0.085 0.000 0.935 70 S CB -0.164 62.941 63.200 -0.158 0.000 0.769 70 S HN 0.351 nan 8.310 nan 0.000 0.536 71 F N 1.577 121.491 119.950 -0.061 0.000 2.704 71 F HA 0.290 4.818 4.527 0.001 0.000 0.304 71 F C 1.687 177.405 175.800 -0.136 0.000 1.094 71 F CA -0.558 57.385 58.000 -0.096 0.000 1.275 71 F CB 0.132 39.056 39.000 -0.126 0.000 1.073 71 F HN 0.065 nan 8.300 nan 0.000 0.586 72 D N 1.044 121.465 120.400 0.035 0.000 2.126 72 D HA -0.219 4.422 4.640 0.001 0.000 0.190 72 D C 1.811 178.046 176.300 -0.107 0.000 1.001 72 D CA 1.664 55.647 54.000 -0.028 0.000 0.841 72 D CB -0.184 40.605 40.800 -0.018 0.000 0.949 72 D HN 0.418 nan 8.370 nan 0.000 0.446 73 E N 0.185 120.306 120.200 -0.132 0.000 2.204 73 E HA -0.050 4.301 4.350 0.001 0.000 0.194 73 E C 1.799 177.958 176.600 -0.735 0.000 0.989 73 E CA 0.717 56.974 56.400 -0.238 0.000 0.824 73 E CB 0.065 29.773 29.700 0.013 0.000 0.756 73 E HN 0.190 nan 8.360 nan 0.000 0.477 74 A N 0.263 122.631 122.820 -0.755 0.000 2.195 74 A HA 0.109 4.430 4.320 0.001 0.000 0.210 74 A C 1.897 179.170 177.584 -0.518 0.000 1.165 74 A CA 0.130 51.509 52.037 -1.096 0.000 0.806 74 A CB 0.053 18.577 19.000 -0.794 0.000 0.847 74 A HN 0.083 nan 8.150 nan 0.000 0.482 75 I N -0.736 119.662 120.570 -0.287 0.000 2.628 75 I HA 0.007 4.178 4.170 0.001 0.000 0.255 75 I C 0.445 176.479 176.117 -0.139 0.000 1.119 75 I CA 0.102 61.304 61.300 -0.164 0.000 1.448 75 I CB 0.039 37.979 38.000 -0.101 0.000 1.133 75 I HN 0.053 nan 8.210 nan 0.000 0.438 76 K N 1.498 121.813 120.400 -0.142 0.000 2.510 76 K HA -0.104 4.216 4.320 0.001 0.000 0.272 76 K C 1.057 177.613 176.600 -0.073 0.000 1.025 76 K CA 1.092 57.323 56.287 -0.093 0.000 1.134 76 K CB -0.167 32.279 32.500 -0.090 0.000 0.827 76 K HN 0.513 nan 8.250 nan 0.000 0.485 77 G N 2.004 110.787 108.800 -0.029 0.000 2.184 77 G HA2 -0.322 3.638 3.960 0.001 0.000 0.264 77 G HA3 -0.322 3.638 3.960 0.001 0.000 0.264 77 G C 0.273 175.181 174.900 0.015 0.000 0.975 77 G CA 0.166 45.265 45.100 -0.000 0.000 0.642 77 G HN 0.643 nan 8.290 nan 0.000 0.536 78 C N 0.496 119.796 119.300 0.000 0.000 2.459 78 C HA 0.659 5.120 4.460 0.001 0.000 0.374 78 C C 2.325 177.353 174.990 0.064 0.000 1.241 78 C CA 0.531 59.566 59.018 0.028 0.000 2.352 78 C CB 1.171 28.905 27.740 -0.010 0.000 2.490 78 C HN 0.742 nan 8.230 nan 0.000 0.583 79 T N -0.006 114.624 114.554 0.127 0.000 2.953 79 T HA 0.244 4.594 4.350 0.001 0.000 0.247 79 T C 0.736 175.593 174.700 0.262 0.000 1.029 79 T CA 0.783 63.001 62.100 0.197 0.000 1.144 79 T CB -0.138 68.891 68.868 0.269 0.000 0.870 79 T HN 0.880 nan 8.240 nan 0.000 0.446 80 G N 0.204 109.111 108.800 0.179 0.000 2.498 80 G HA2 0.606 4.567 3.960 0.001 0.000 0.312 80 G HA3 0.606 4.567 3.960 0.001 0.000 0.312 80 G C -1.793 172.923 174.900 -0.307 0.000 1.230 80 G CA -0.697 44.278 45.100 -0.208 0.000 0.968 80 G HN 0.353 nan 8.290 nan 0.000 0.481 81 V N 0.891 120.561 119.914 -0.406 0.000 2.532 81 V HA 0.338 4.458 4.120 0.001 0.000 0.294 81 V C -1.307 174.593 176.094 -0.324 0.000 1.036 81 V CA -0.659 61.495 62.300 -0.243 0.000 0.876 81 V CB 1.232 32.971 31.823 -0.140 0.000 1.012 81 V HN 0.614 nan 8.190 nan 0.000 0.432 82 F N 3.546 123.429 119.950 -0.112 0.000 2.375 82 F HA 0.385 4.912 4.527 0.001 0.000 0.362 82 F C 0.688 176.527 175.800 0.065 0.000 1.129 82 F CA -0.377 57.606 58.000 -0.028 0.000 1.154 82 F CB 0.575 39.513 39.000 -0.103 0.000 1.205 82 F HN 0.589 nan 8.300 nan 0.000 0.513 83 H N 4.064 123.221 119.070 0.145 0.000 2.982 83 H HA 0.280 4.837 4.556 0.001 0.000 0.261 83 H C 0.301 175.696 175.328 0.111 0.000 1.603 83 H CA -0.662 55.452 56.048 0.110 0.000 1.398 83 H CB 0.174 30.026 29.762 0.150 0.000 1.693 83 H HN 0.439 nan 8.280 nan 0.000 0.535 84 V N 2.889 122.863 119.914 0.100 0.000 3.649 84 V HA 0.267 4.388 4.120 0.001 0.000 0.275 84 V C 1.391 177.463 176.094 -0.037 0.000 1.281 84 V CA 0.515 62.791 62.300 -0.041 0.000 1.143 84 V CB -0.966 30.834 31.823 -0.038 0.000 0.892 84 V HN 0.776 nan 8.190 nan 0.000 0.441 85 A N -0.245 122.603 122.820 0.047 0.000 2.304 85 A HA 0.727 5.048 4.320 0.001 0.000 0.301 85 A C 0.057 177.690 177.584 0.081 0.000 1.132 85 A CA -0.045 52.069 52.037 0.129 0.000 0.819 85 A CB 1.133 20.318 19.000 0.309 0.000 1.094 85 A HN 0.223 nan 8.150 nan 0.000 0.492 86 T N 2.351 116.963 114.554 0.097 0.000 3.012 86 T HA 0.585 4.936 4.350 0.001 0.000 0.330 86 T C -2.918 171.845 174.700 0.104 0.000 1.321 86 T CA -0.690 61.472 62.100 0.103 0.000 1.067 86 T CB 1.273 70.185 68.868 0.074 0.000 1.235 86 T HN 0.657 nan 8.240 nan 0.000 0.479 87 P HA 0.562 nan 4.420 nan 0.000 0.272 87 P C -0.272 177.094 177.300 0.109 0.000 1.223 87 P CA -0.423 62.722 63.100 0.076 0.000 0.784 87 P CB 0.416 32.142 31.700 0.044 0.000 0.923 88 M N 0.475 120.148 119.600 0.123 0.000 2.823 88 M HA 0.385 4.866 4.480 0.001 0.000 0.282 88 M C -0.110 176.265 176.300 0.126 0.000 1.177 88 M CA -0.536 54.910 55.300 0.244 0.000 0.871 88 M CB -0.121 32.591 32.600 0.186 0.000 1.595 88 M HN 0.474 nan 8.290 nan 0.000 0.524 89 D N -0.576 119.916 120.400 0.153 0.000 2.590 89 D HA 0.406 5.047 4.640 0.001 0.000 0.280 89 D C 0.116 176.480 176.300 0.107 0.000 1.197 89 D CA -0.255 53.739 54.000 -0.010 0.000 0.967 89 D CB -0.203 40.487 40.800 -0.183 0.000 0.987 89 D HN 0.494 nan 8.370 nan 0.000 0.508 90 F N 2.099 122.043 119.950 -0.010 0.000 2.149 90 F HA 0.065 4.593 4.527 0.001 0.000 0.294 90 F C 2.147 177.942 175.800 -0.010 0.000 1.095 90 F CA 1.886 59.887 58.000 0.000 0.000 1.276 90 F CB -0.154 38.850 39.000 0.006 0.000 1.023 90 F HN 0.301 nan 8.300 nan 0.000 0.480 91 E N -0.438 119.699 120.200 -0.106 0.000 2.230 91 E HA 0.091 4.441 4.350 0.001 0.000 0.192 91 E C 1.383 177.900 176.600 -0.139 0.000 0.987 91 E CA 0.807 57.089 56.400 -0.196 0.000 0.841 91 E CB -0.991 28.678 29.700 -0.052 0.000 0.783 91 E HN 0.355 nan 8.360 nan 0.000 0.481 92 S N -1.711 113.937 115.700 -0.086 0.000 3.641 92 S HA -0.215 4.256 4.470 0.001 0.000 0.346 92 S C 1.389 175.956 174.600 -0.055 0.000 1.074 92 S CA 1.360 59.516 58.200 -0.073 0.000 1.026 92 S CB -2.223 60.931 63.200 -0.077 0.000 0.908 92 S HN 1.115 nan 8.310 nan 0.000 0.479 93 K N 0.153 120.525 120.400 -0.046 0.000 2.306 93 K HA 0.272 4.593 4.320 0.001 0.000 0.200 93 K C 0.400 176.991 176.600 -0.015 0.000 1.083 93 K CA 0.880 57.151 56.287 -0.028 0.000 0.959 93 K CB 0.274 32.757 32.500 -0.028 0.000 0.994 93 K HN 0.402 nan 8.250 nan 0.000 0.492 94 D N -0.313 120.074 120.400 -0.022 0.000 2.381 94 D HA 0.225 4.865 4.640 0.001 0.000 0.245 94 D C -2.421 173.852 176.300 -0.045 0.000 1.297 94 D CA -1.714 52.278 54.000 -0.013 0.000 0.931 94 D CB 1.970 42.768 40.800 -0.004 0.000 1.334 94 D HN -0.001 nan 8.370 nan 0.000 0.535 95 P HA -0.049 nan 4.420 nan 0.000 0.220 95 P C 1.146 178.332 177.300 -0.190 0.000 1.152 95 P CA 0.596 63.574 63.100 -0.204 0.000 0.812 95 P CB 0.813 32.285 31.700 -0.380 0.000 0.792 96 E N 0.438 120.590 120.200 -0.080 0.000 2.049 96 E HA -0.185 4.165 4.350 0.001 0.000 0.198 96 E C 1.807 178.386 176.600 -0.034 0.000 1.007 96 E CA 1.118 57.503 56.400 -0.026 0.000 0.809 96 E CB -0.707 29.028 29.700 0.058 0.000 0.749 96 E HN 0.373 nan 8.360 nan 0.000 0.450 97 N N 0.760 119.447 118.700 -0.022 0.000 2.171 97 N HA -0.132 4.609 4.740 0.001 0.000 0.184 97 N C 1.884 177.379 175.510 -0.025 0.000 1.021 97 N CA 0.727 53.767 53.050 -0.016 0.000 0.854 97 N CB -0.194 38.291 38.487 -0.004 0.000 0.994 97 N HN 0.313 nan 8.380 nan 0.000 0.426 98 E N 0.434 120.610 120.200 -0.040 0.000 2.152 98 E HA -0.065 4.286 4.350 0.001 0.000 0.192 98 E C 1.271 177.837 176.600 -0.058 0.000 0.983 98 E CA 0.745 57.124 56.400 -0.036 0.000 0.818 98 E CB 0.442 30.122 29.700 -0.033 0.000 0.758 98 E HN 0.064 nan 8.360 nan 0.000 0.467 99 V N -0.206 119.639 119.914 -0.116 0.000 3.001 99 V HA -0.002 4.119 4.120 0.001 0.000 0.228 99 V C 2.094 178.115 176.094 -0.121 0.000 1.204 99 V CA 0.152 62.359 62.300 -0.156 0.000 1.247 99 V CB -0.296 31.328 31.823 -0.331 0.000 1.093 99 V HN 0.162 nan 8.190 nan 0.000 0.504 100 I N 0.854 121.336 120.570 -0.146 0.000 2.113 100 I HA -0.247 3.924 4.170 0.001 0.000 0.238 100 I C 2.582 178.679 176.117 -0.034 0.000 1.070 100 I CA 2.163 63.410 61.300 -0.089 0.000 1.332 100 I CB -0.410 37.543 38.000 -0.077 0.000 1.044 100 I HN 0.313 nan 8.210 nan 0.000 0.402 101 K N 1.277 121.660 120.400 -0.029 0.000 2.009 101 K HA -0.175 4.146 4.320 0.001 0.000 0.210 101 K C -0.601 175.996 176.600 -0.005 0.000 1.049 101 K CA 1.905 58.185 56.287 -0.011 0.000 0.929 101 K CB -0.958 31.538 32.500 -0.008 0.000 0.714 101 K HN 0.161 nan 8.250 nan 0.000 0.440 102 P HA -0.063 nan 4.420 nan 0.000 0.220 102 P C 0.707 178.030 177.300 0.038 0.000 1.148 102 P CA 1.301 64.414 63.100 0.021 0.000 0.803 102 P CB 0.006 31.725 31.700 0.032 0.000 0.782 103 T N -0.812 113.764 114.554 0.037 0.000 2.851 103 T HA -0.000 4.351 4.350 0.001 0.000 0.262 103 T C 1.801 176.525 174.700 0.041 0.000 1.043 103 T CA 0.905 63.049 62.100 0.074 0.000 1.140 103 T CB -0.708 68.205 68.868 0.076 0.000 0.872 103 T HN 0.047 nan 8.240 nan 0.000 0.446 104 I N 1.055 121.627 120.570 0.005 0.000 2.110 104 I HA -0.107 4.064 4.170 0.001 0.000 0.236 104 I C 2.609 178.685 176.117 -0.068 0.000 1.068 104 I CA 1.419 62.698 61.300 -0.034 0.000 1.333 104 I CB -0.279 37.707 38.000 -0.023 0.000 1.054 104 I HN 0.168 nan 8.210 nan 0.000 0.402 105 E N 0.687 120.857 120.200 -0.050 0.000 2.268 105 E HA -0.119 4.231 4.350 0.001 0.000 0.195 105 E C 2.152 178.709 176.600 -0.072 0.000 0.995 105 E CA 0.887 57.247 56.400 -0.067 0.000 0.836 105 E CB -0.207 29.468 29.700 -0.041 0.000 0.763 105 E HN 0.579 nan 8.360 nan 0.000 0.491 106 G N 1.272 110.049 108.800 -0.038 0.000 2.484 106 G HA2 -0.337 3.624 3.960 0.001 0.000 0.215 106 G HA3 -0.337 3.624 3.960 0.001 0.000 0.215 106 G C 1.511 176.317 174.900 -0.156 0.000 1.219 106 G CA 1.073 46.148 45.100 -0.042 0.000 0.791 106 G HN 0.185 nan 8.290 nan 0.000 0.550 107 M N 0.563 120.093 119.600 -0.115 0.000 2.113 107 M HA -0.087 4.394 4.480 0.001 0.000 0.255 107 M C 2.404 178.498 176.300 -0.344 0.000 1.073 107 M CA 1.560 56.738 55.300 -0.204 0.000 1.091 107 M CB -0.587 31.866 32.600 -0.244 0.000 1.309 107 M HN 0.201 nan 8.290 nan 0.000 0.407 108 L N -1.084 119.937 121.223 -0.337 0.000 2.093 108 L HA -0.071 4.270 4.340 0.001 0.000 0.208 108 L C 2.559 179.182 176.870 -0.412 0.000 1.085 108 L CA 1.108 55.673 54.840 -0.459 0.000 0.755 108 L CB -1.667 40.155 42.059 -0.395 0.000 0.904 108 L HN 0.577 nan 8.230 nan 0.000 0.435 109 G N 0.625 109.259 108.800 -0.276 0.000 2.476 109 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 109 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 109 G C 1.585 176.342 174.900 -0.239 0.000 1.164 109 G CA 0.958 45.937 45.100 -0.203 0.000 0.768 109 G HN 0.299 nan 8.290 nan 0.000 0.560 110 I N -0.028 120.336 120.570 -0.344 0.000 2.406 110 I HA -0.078 4.092 4.170 0.001 0.000 0.249 110 I C 2.938 178.867 176.117 -0.313 0.000 1.122 110 I CA 0.548 61.606 61.300 -0.402 0.000 1.431 110 I CB -0.202 37.388 38.000 -0.683 0.000 1.087 110 I HN 0.197 nan 8.210 nan 0.000 0.424 111 M N 0.635 120.021 119.600 -0.356 0.000 2.180 111 M HA -0.284 4.196 4.480 0.001 0.000 0.260 111 M C 2.340 178.517 176.300 -0.205 0.000 1.071 111 M CA 2.083 57.187 55.300 -0.326 0.000 1.096 111 M CB -0.473 31.844 32.600 -0.472 0.000 1.276 111 M HN 0.054 nan 8.290 nan 0.000 0.426 112 K N -0.250 120.001 120.400 -0.248 0.000 2.044 112 K HA -0.238 4.083 4.320 0.001 0.000 0.224 112 K C 1.935 178.498 176.600 -0.062 0.000 1.056 112 K CA 2.391 58.618 56.287 -0.099 0.000 0.962 112 K CB -0.561 31.861 32.500 -0.130 0.000 0.730 112 K HN 0.255 nan 8.250 nan 0.000 0.453 113 S N 0.443 116.089 115.700 -0.090 0.000 2.380 113 S HA -0.234 4.237 4.470 0.001 0.000 0.229 113 S C 2.235 176.795 174.600 -0.066 0.000 1.043 113 S CA 1.483 59.643 58.200 -0.068 0.000 1.038 113 S CB -0.486 62.672 63.200 -0.069 0.000 0.872 113 S HN 0.384 nan 8.310 nan 0.000 0.456 114 C N 1.385 120.632 119.300 -0.088 0.000 2.413 114 C HA -0.086 4.375 4.460 0.001 0.000 0.278 114 C C 3.050 178.022 174.990 -0.030 0.000 1.224 114 C CA 0.561 59.540 59.018 -0.065 0.000 1.732 114 C CB -1.629 26.060 27.740 -0.084 0.000 2.050 114 C HN 0.696 nan 8.230 nan 0.000 0.463 115 A N 0.808 123.620 122.820 -0.013 0.000 1.869 115 A HA -0.144 4.177 4.320 0.001 0.000 0.218 115 A C 2.390 179.975 177.584 0.001 0.000 1.203 115 A CA 2.974 55.015 52.037 0.007 0.000 0.638 115 A CB -1.330 17.692 19.000 0.038 0.000 0.831 115 A HN 0.681 nan 8.150 nan 0.000 0.450 116 A N -0.292 122.527 122.820 -0.002 0.000 1.873 116 A HA 0.027 4.348 4.320 0.001 0.000 0.218 116 A C 2.568 180.147 177.584 -0.009 0.000 1.193 116 A CA 2.911 54.945 52.037 -0.005 0.000 0.629 116 A CB -1.363 17.632 19.000 -0.009 0.000 0.826 116 A HN 1.457 nan 8.150 nan 0.000 0.447 117 A N -1.490 121.319 122.820 -0.017 0.000 2.054 117 A HA -0.203 4.118 4.320 0.001 0.000 0.223 117 A C 1.467 179.047 177.584 -0.006 0.000 1.169 117 A CA 2.558 54.584 52.037 -0.018 0.000 0.655 117 A CB -0.502 18.480 19.000 -0.029 0.000 0.812 117 A HN 0.662 nan 8.150 nan 0.000 0.462 118 K N -3.653 116.746 120.400 -0.001 0.000 3.349 118 K HA -0.163 4.158 4.320 0.001 0.000 0.310 118 K C 0.720 177.326 176.600 0.011 0.000 1.267 118 K CA 1.610 57.900 56.287 0.005 0.000 0.920 118 K CB -1.979 30.523 32.500 0.005 0.000 1.240 118 K HN 0.576 nan 8.250 nan 0.000 0.453 119 T N -1.357 113.205 114.554 0.013 0.000 2.958 119 T HA 0.164 4.515 4.350 0.001 0.000 0.256 119 T C 0.172 174.897 174.700 0.041 0.000 0.983 119 T CA 0.026 62.141 62.100 0.025 0.000 0.924 119 T CB 0.701 69.585 68.868 0.026 0.000 1.136 119 T HN -0.062 nan 8.240 nan 0.000 0.506 120 V N 4.746 124.681 119.914 0.034 0.000 2.381 120 V HA 0.129 4.250 4.120 0.001 0.000 0.257 120 V C 1.674 177.811 176.094 0.072 0.000 1.057 120 V CA 0.071 62.402 62.300 0.051 0.000 1.013 120 V CB 0.230 32.061 31.823 0.014 0.000 1.069 120 V HN 0.437 nan 8.190 nan 0.000 0.484 121 R N 4.804 125.370 120.500 0.109 0.000 2.236 121 R HA 0.102 4.443 4.340 0.001 0.000 0.208 121 R C 0.942 177.314 176.300 0.120 0.000 1.036 121 R CA 0.647 56.800 56.100 0.087 0.000 1.001 121 R CB 0.366 30.693 30.300 0.045 0.000 0.896 121 R HN 0.577 nan 8.270 nan 0.000 0.464 122 R N 0.083 120.706 120.500 0.206 0.000 2.633 122 R HA 0.261 4.602 4.340 0.001 0.000 0.255 122 R C -2.073 174.316 176.300 0.148 0.000 1.106 122 R CA -0.644 55.589 56.100 0.222 0.000 0.959 122 R CB 1.332 31.798 30.300 0.277 0.000 1.259 122 R HN 0.173 nan 8.270 nan 0.000 0.453 123 L N 5.324 126.631 121.223 0.140 0.000 2.272 123 L HA 0.529 4.869 4.340 0.001 0.000 0.289 123 L C -0.918 176.069 176.870 0.194 0.000 1.032 123 L CA -0.910 53.993 54.840 0.105 0.000 0.810 123 L CB 1.699 43.833 42.059 0.124 0.000 1.205 123 L HN 0.439 nan 8.230 nan 0.000 0.422 124 V N 5.358 125.255 119.914 -0.029 0.000 2.407 124 V HA 0.256 4.377 4.120 0.001 0.000 0.278 124 V C -0.357 175.889 176.094 0.254 0.000 1.037 124 V CA -0.484 61.846 62.300 0.051 0.000 0.900 124 V CB 1.322 33.112 31.823 -0.054 0.000 0.983 124 V HN 0.501 nan 8.190 nan 0.000 0.459 125 F N 3.868 123.884 119.950 0.110 0.000 2.411 125 F HA 0.538 5.066 4.527 0.001 0.000 0.352 125 F C 0.552 176.414 175.800 0.102 0.000 1.123 125 F CA -0.423 57.670 58.000 0.154 0.000 1.044 125 F CB 1.365 40.510 39.000 0.241 0.000 1.135 125 F HN 0.489 nan 8.300 nan 0.000 0.461 126 T N 5.433 119.666 114.554 -0.534 0.000 2.737 126 T HA 0.244 4.595 4.350 0.001 0.000 0.296 126 T C 0.246 174.340 174.700 -1.010 0.000 0.922 126 T CA 0.031 61.859 62.100 -0.454 0.000 1.079 126 T CB 0.841 69.634 68.868 -0.124 0.000 0.892 126 T HN 0.676 nan 8.240 nan 0.000 0.514 127 S N 2.266 117.603 115.700 -0.604 0.000 2.561 127 S HA 0.781 5.252 4.470 0.001 0.000 0.282 127 S C -0.104 174.445 174.600 -0.085 0.000 1.123 127 S CA -0.665 57.330 58.200 -0.342 0.000 1.011 127 S CB 1.172 64.420 63.200 0.080 0.000 1.244 127 S HN 0.689 nan 8.310 nan 0.000 0.503 128 S N -0.834 114.909 115.700 0.070 0.000 2.540 128 S HA 0.637 5.108 4.470 0.001 0.000 0.275 128 S C 0.706 175.369 174.600 0.106 0.000 1.123 128 S CA -0.023 58.224 58.200 0.078 0.000 0.907 128 S CB 1.062 64.338 63.200 0.126 0.000 1.081 128 S HN 1.032 nan 8.310 nan 0.000 0.476 129 A N 3.474 126.308 122.820 0.022 0.000 1.927 129 A HA 0.009 4.330 4.320 0.001 0.000 0.220 129 A C 1.929 179.572 177.584 0.098 0.000 1.185 129 A CA 2.283 54.304 52.037 -0.026 0.000 0.639 129 A CB -1.587 17.196 19.000 -0.363 0.000 0.820 129 A HN 1.422 nan 8.150 nan 0.000 0.451 130 G N -1.256 107.600 108.800 0.093 0.000 2.882 130 G HA2 0.103 4.064 3.960 0.001 0.000 0.206 130 G HA3 0.103 4.064 3.960 0.001 0.000 0.206 130 G C 1.256 176.251 174.900 0.159 0.000 1.155 130 G CA 1.439 46.584 45.100 0.075 0.000 0.800 130 G HN 0.742 nan 8.290 nan 0.000 0.524 131 T N -2.910 111.771 114.554 0.212 0.000 3.067 131 T HA 0.096 4.447 4.350 0.001 0.000 0.257 131 T C 2.060 176.861 174.700 0.168 0.000 1.105 131 T CA 0.944 63.216 62.100 0.287 0.000 1.104 131 T CB 0.228 69.338 68.868 0.404 0.000 0.925 131 T HN -0.027 nan 8.240 nan 0.000 0.498 132 V N 2.974 122.914 119.914 0.043 0.000 2.391 132 V HA 0.146 4.267 4.120 0.001 0.000 0.237 132 V C 1.966 177.907 176.094 -0.255 0.000 1.046 132 V CA 1.328 63.546 62.300 -0.137 0.000 1.053 132 V CB -0.421 31.277 31.823 -0.208 0.000 0.704 132 V HN 0.753 nan 8.190 nan 0.000 0.475 133 N N 0.257 118.752 118.700 -0.342 0.000 2.467 133 N HA 0.109 4.850 4.740 0.001 0.000 0.278 133 N C -0.469 174.861 175.510 -0.300 0.000 1.306 133 N CA -0.162 52.514 53.050 -0.623 0.000 0.905 133 N CB 0.474 38.335 38.487 -1.044 0.000 1.236 133 N HN 0.292 nan 8.380 nan 0.000 0.509 134 I N 2.613 123.070 120.570 -0.189 0.000 2.361 134 I HA 0.230 4.401 4.170 0.001 0.000 0.282 134 I C -0.089 176.048 176.117 0.033 0.000 1.075 134 I CA -0.036 61.178 61.300 -0.143 0.000 1.205 134 I CB 0.324 38.101 38.000 -0.371 0.000 1.406 134 I HN 0.381 nan 8.210 nan 0.000 0.481 135 Q N 2.880 122.622 119.800 -0.097 0.000 2.522 135 Q HA 0.364 4.705 4.340 0.001 0.000 0.285 135 Q C -0.080 175.462 176.000 -0.762 0.000 0.982 135 Q CA -0.742 54.789 55.803 -0.453 0.000 0.805 135 Q CB 1.999 30.620 28.738 -0.196 0.000 1.457 135 Q HN 0.333 nan 8.270 nan 0.000 0.394 136 E N 0.423 119.834 120.200 -1.315 0.000 2.023 136 E HA -0.142 4.209 4.350 0.001 0.000 0.196 136 E C -0.113 176.065 176.600 -0.703 0.000 1.003 136 E CA 1.562 57.283 56.400 -1.132 0.000 0.809 136 E CB 0.228 29.293 29.700 -1.060 0.000 0.755 136 E HN 0.505 nan 8.360 nan 0.000 0.449 137 H N 0.138 119.090 119.070 -0.196 0.000 2.472 137 H HA 0.281 4.838 4.556 0.001 0.000 0.338 137 H C -0.394 174.919 175.328 -0.023 0.000 1.133 137 H CA -0.686 55.315 56.048 -0.079 0.000 1.216 137 H CB 1.223 30.947 29.762 -0.064 0.000 1.497 137 H HN 0.139 nan 8.280 nan 0.000 0.500 138 Q N 2.392 122.274 119.800 0.138 0.000 2.274 138 Q HA 0.272 4.613 4.340 0.001 0.000 0.256 138 Q C 0.400 176.444 176.000 0.074 0.000 0.927 138 Q CA -0.564 55.348 55.803 0.181 0.000 0.939 138 Q CB 2.029 30.873 28.738 0.177 0.000 1.201 138 Q HN 0.478 nan 8.270 nan 0.000 0.426 139 L N 5.036 126.213 121.223 -0.076 0.000 2.483 139 L HA 0.017 4.358 4.340 0.001 0.000 0.276 139 L C -0.964 175.751 176.870 -0.258 0.000 1.213 139 L CA -1.047 53.562 54.840 -0.384 0.000 0.843 139 L CB 0.193 41.685 42.059 -0.945 0.000 1.107 139 L HN 0.413 nan 8.230 nan 0.000 0.487 140 P HA -0.012 nan 4.420 nan 0.000 0.233 140 P C -0.051 177.182 177.300 -0.112 0.000 1.167 140 P CA 0.680 63.722 63.100 -0.097 0.000 0.770 140 P CB 0.572 32.225 31.700 -0.078 0.000 0.837 141 V N -0.653 119.110 119.914 -0.252 0.000 2.969 141 V HA 0.311 4.431 4.120 0.001 0.000 0.304 141 V C -1.295 174.526 176.094 -0.455 0.000 1.192 141 V CA -0.780 61.391 62.300 -0.215 0.000 0.962 141 V CB 2.444 34.194 31.823 -0.122 0.000 1.045 141 V HN -0.160 nan 8.190 nan 0.000 0.428 142 Y N 3.265 123.397 120.300 -0.281 0.000 2.377 142 Y HA 0.690 5.241 4.550 0.001 0.000 0.339 142 Y C 0.105 175.770 175.900 -0.393 0.000 1.011 142 Y CA -0.572 57.260 58.100 -0.446 0.000 1.093 142 Y CB 1.862 39.801 38.460 -0.868 0.000 1.201 142 Y HN 0.852 nan 8.280 nan 0.000 0.455 143 D N -0.115 120.166 120.400 -0.197 0.000 2.714 143 D HA 0.226 4.867 4.640 0.001 0.000 0.278 143 D C 0.090 176.259 176.300 -0.218 0.000 1.102 143 D CA -0.701 53.192 54.000 -0.178 0.000 1.108 143 D CB 0.716 41.432 40.800 -0.140 0.000 1.444 143 D HN 0.372 nan 8.370 nan 0.000 0.568 144 E N -0.675 119.399 120.200 -0.210 0.000 2.333 144 E HA -0.078 4.272 4.350 0.001 0.000 0.198 144 E C 1.611 178.005 176.600 -0.343 0.000 1.007 144 E CA 1.336 57.573 56.400 -0.272 0.000 0.845 144 E CB -0.213 29.337 29.700 -0.249 0.000 0.766 144 E HN 0.475 nan 8.360 nan 0.000 0.507 145 S N -0.929 114.617 115.700 -0.256 0.000 2.527 145 S HA 0.002 4.473 4.470 0.001 0.000 0.222 145 S C 0.734 175.188 174.600 -0.243 0.000 0.985 145 S CA -0.371 57.709 58.200 -0.201 0.000 0.921 145 S CB -0.207 62.932 63.200 -0.102 0.000 0.772 145 S HN 0.146 nan 8.310 nan 0.000 0.529 146 C N 2.394 121.506 119.300 -0.313 0.000 2.325 146 C HA 0.592 5.053 4.460 0.001 0.000 0.347 146 C C -0.272 174.469 174.990 -0.415 0.000 1.263 146 C CA -1.264 57.630 59.018 -0.206 0.000 1.806 146 C CB -1.643 26.084 27.740 -0.022 0.000 2.405 146 C HN 0.648 nan 8.230 nan 0.000 0.537 147 W N 1.841 123.174 121.300 0.056 0.000 2.627 147 W HA 0.491 5.151 4.660 0.001 0.000 0.339 147 W C 0.492 177.052 176.519 0.068 0.000 1.058 147 W CA -0.349 57.039 57.345 0.073 0.000 1.223 147 W CB 0.932 30.442 29.460 0.082 0.000 1.389 147 W HN 0.559 nan 8.180 nan 0.000 0.541 148 S N 1.088 116.986 115.700 0.330 0.000 2.589 148 S HA -0.044 4.427 4.470 0.001 0.000 0.265 148 S C -0.441 174.298 174.600 0.232 0.000 1.342 148 S CA -0.251 58.074 58.200 0.208 0.000 1.005 148 S CB 0.339 63.644 63.200 0.176 0.000 0.909 148 S HN 0.382 nan 8.310 nan 0.000 0.555 149 D N 1.530 122.049 120.400 0.199 0.000 2.411 149 D HA 0.176 4.816 4.640 0.001 0.000 0.225 149 D C 0.836 177.286 176.300 0.250 0.000 1.156 149 D CA -0.333 53.788 54.000 0.201 0.000 0.874 149 D CB 0.340 41.228 40.800 0.146 0.000 1.034 149 D HN 0.237 nan 8.370 nan 0.000 0.502 150 M N 2.101 121.822 119.600 0.202 0.000 2.296 150 M HA -0.062 4.419 4.480 0.001 0.000 0.265 150 M C 1.524 177.914 176.300 0.149 0.000 1.064 150 M CA 0.931 56.341 55.300 0.184 0.000 1.109 150 M CB -0.427 32.262 32.600 0.148 0.000 1.396 150 M HN 0.522 nan 8.290 nan 0.000 0.430 151 E N -0.399 119.886 120.200 0.142 0.000 2.077 151 E HA -0.201 4.150 4.350 0.001 0.000 0.193 151 E C 1.839 178.521 176.600 0.137 0.000 0.989 151 E CA 1.132 57.600 56.400 0.113 0.000 0.800 151 E CB -0.231 29.529 29.700 0.100 0.000 0.746 151 E HN 0.424 nan 8.360 nan 0.000 0.452 152 F N 0.984 120.951 119.950 0.028 0.000 2.186 152 F HA -0.183 4.345 4.527 0.001 0.000 0.299 152 F C 2.198 178.015 175.800 0.029 0.000 1.090 152 F CA 0.897 58.906 58.000 0.016 0.000 1.307 152 F CB -0.361 38.648 39.000 0.014 0.000 1.019 152 F HN 0.011 nan 8.300 nan 0.000 0.489 153 C N 1.312 120.626 119.300 0.023 0.000 2.432 153 C HA -0.125 4.336 4.460 0.001 0.000 0.277 153 C C 2.829 177.722 174.990 -0.161 0.000 1.249 153 C CA 0.979 59.980 59.018 -0.027 0.000 1.725 153 C CB -1.112 26.776 27.740 0.247 0.000 2.028 153 C HN 0.411 nan 8.230 nan 0.000 0.477 154 R N 0.935 121.362 120.500 -0.122 0.000 2.115 154 R HA 0.009 4.350 4.340 0.001 0.000 0.226 154 R C 2.312 178.457 176.300 -0.258 0.000 1.100 154 R CA 1.297 57.256 56.100 -0.235 0.000 0.980 154 R CB -0.669 29.562 30.300 -0.116 0.000 0.875 154 R HN 0.552 nan 8.270 nan 0.000 0.445 155 A N 1.631 124.341 122.820 -0.183 0.000 1.898 155 A HA -0.125 4.196 4.320 0.001 0.000 0.216 155 A C 1.966 179.415 177.584 -0.226 0.000 1.181 155 A CA 1.244 53.184 52.037 -0.160 0.000 0.620 155 A CB -0.032 18.925 19.000 -0.072 0.000 0.819 155 A HN 0.055 nan 8.150 nan 0.000 0.442 156 K N -1.468 118.731 120.400 -0.335 0.000 2.244 156 K HA 0.059 4.380 4.320 0.001 0.000 0.200 156 K C -0.196 176.228 176.600 -0.293 0.000 1.052 156 K CA 0.287 56.378 56.287 -0.327 0.000 0.980 156 K CB 0.172 32.361 32.500 -0.519 0.000 0.838 156 K HN 0.245 nan 8.250 nan 0.000 0.481 157 K N 1.863 122.031 120.400 -0.387 0.000 3.393 157 K HA -0.134 4.186 4.320 0.001 0.000 0.272 157 K C 0.417 176.925 176.600 -0.153 0.000 1.004 157 K CA 0.567 56.553 56.287 -0.500 0.000 0.764 157 K CB -1.686 30.457 32.500 -0.595 0.000 1.373 157 K HN 0.405 nan 8.250 nan 0.000 0.458 158 M N -1.730 117.875 119.600 0.009 0.000 2.197 158 M HA 0.251 4.732 4.480 0.001 0.000 0.305 158 M C 0.345 176.780 176.300 0.225 0.000 1.162 158 M CA 0.256 55.623 55.300 0.112 0.000 1.099 158 M CB -0.252 32.425 32.600 0.128 0.000 1.430 158 M HN 0.058 nan 8.290 nan 0.000 0.481 159 T N 2.115 116.764 114.554 0.159 0.000 2.946 159 T HA 0.301 4.652 4.350 0.001 0.000 0.312 159 T C 1.104 175.857 174.700 0.089 0.000 1.066 159 T CA 1.491 63.663 62.100 0.120 0.000 1.138 159 T CB 0.018 68.921 68.868 0.059 0.000 1.014 159 T HN 1.312 nan 8.240 nan 0.000 0.544 160 A N 2.276 125.093 122.820 -0.006 0.000 2.979 160 A HA -0.145 4.176 4.320 0.001 0.000 0.260 160 A C 1.540 178.726 177.584 -0.663 0.000 1.282 160 A CA 1.529 53.459 52.037 -0.177 0.000 0.971 160 A CB -2.588 16.263 19.000 -0.248 0.000 1.124 160 A HN 1.086 nan 8.150 nan 0.000 0.826 161 W N 0.312 121.377 121.300 -0.393 0.000 2.342 161 W HA -0.286 4.375 4.660 0.001 0.000 0.297 161 W C 2.037 178.383 176.519 -0.287 0.000 1.213 161 W CA 2.078 59.251 57.345 -0.286 0.000 1.251 161 W CB -1.429 27.999 29.460 -0.053 0.000 1.136 161 W HN 0.775 nan 8.180 nan 0.000 0.526 162 M N 0.188 119.077 119.600 -1.185 0.000 2.108 162 M HA -0.218 4.263 4.480 0.001 0.000 0.261 162 M C 1.921 177.801 176.300 -0.699 0.000 1.066 162 M CA 1.788 56.361 55.300 -1.213 0.000 1.107 162 M CB -2.169 29.606 32.600 -1.376 0.000 1.356 162 M HN -0.062 nan 8.290 nan 0.000 0.406 163 Y N 0.644 120.651 120.300 -0.489 0.000 2.274 163 Y HA -0.111 4.439 4.550 0.001 0.000 0.290 163 Y C 2.071 177.922 175.900 -0.083 0.000 1.145 163 Y CA 1.413 59.340 58.100 -0.288 0.000 1.203 163 Y CB -0.846 37.426 38.460 -0.314 0.000 0.984 163 Y HN 0.118 nan 8.280 nan 0.000 0.533 164 F N -1.499 118.557 119.950 0.176 0.000 2.094 164 F HA -0.097 4.431 4.527 0.001 0.000 0.291 164 F C 2.361 178.270 175.800 0.181 0.000 1.109 164 F CA 0.368 58.483 58.000 0.191 0.000 1.221 164 F CB -1.495 37.632 39.000 0.212 0.000 1.014 164 F HN -0.254 nan 8.300 nan 0.000 0.473 165 V N 0.595 120.715 119.914 0.343 0.000 2.407 165 V HA -0.276 3.844 4.120 0.001 0.000 0.248 165 V C 2.541 178.739 176.094 0.172 0.000 1.055 165 V CA 2.053 64.519 62.300 0.275 0.000 1.049 165 V CB -1.243 30.766 31.823 0.310 0.000 0.662 165 V HN 0.508 nan 8.190 nan 0.000 0.455 166 S N 0.015 115.763 115.700 0.080 0.000 2.348 166 S HA -0.204 4.266 4.470 0.001 0.000 0.221 166 S C 1.988 176.671 174.600 0.139 0.000 1.033 166 S CA 0.998 59.229 58.200 0.052 0.000 1.010 166 S CB -0.382 62.791 63.200 -0.045 0.000 0.891 166 S HN 0.457 nan 8.310 nan 0.000 0.442 167 K N 1.278 121.800 120.400 0.205 0.000 2.097 167 K HA 0.040 4.361 4.320 0.001 0.000 0.205 167 K C 2.401 179.198 176.600 0.328 0.000 1.050 167 K CA 1.574 58.037 56.287 0.295 0.000 0.938 167 K CB -1.378 31.306 32.500 0.307 0.000 0.718 167 K HN 0.533 nan 8.250 nan 0.000 0.442 168 T N 2.241 116.984 114.554 0.315 0.000 2.746 168 T HA -0.052 4.298 4.350 0.001 0.000 0.267 168 T C 2.062 176.883 174.700 0.201 0.000 1.039 168 T CA 0.961 63.262 62.100 0.335 0.000 1.142 168 T CB -0.146 68.921 68.868 0.332 0.000 0.866 168 T HN 0.079 nan 8.240 nan 0.000 0.444 169 L N 0.409 121.719 121.223 0.146 0.000 2.217 169 L HA 0.078 4.419 4.340 0.001 0.000 0.211 169 L C 2.881 179.770 176.870 0.033 0.000 1.107 169 L CA 0.725 55.607 54.840 0.071 0.000 0.783 169 L CB -0.496 41.603 42.059 0.068 0.000 0.919 169 L HN 0.241 nan 8.230 nan 0.000 0.442 170 A N -0.217 122.634 122.820 0.052 0.000 1.855 170 A HA -0.207 4.114 4.320 0.001 0.000 0.213 170 A C 2.259 179.783 177.584 -0.101 0.000 1.195 170 A CA 1.436 53.454 52.037 -0.032 0.000 0.610 170 A CB -0.452 18.553 19.000 0.007 0.000 0.837 170 A HN 0.382 nan 8.150 nan 0.000 0.444 171 E N -0.375 119.846 120.200 0.036 0.000 2.077 171 E HA -0.264 4.087 4.350 0.001 0.000 0.193 171 E C 2.186 178.860 176.600 0.124 0.000 0.989 171 E CA 1.452 57.910 56.400 0.096 0.000 0.800 171 E CB -0.144 29.896 29.700 0.566 0.000 0.746 171 E HN 0.730 nan 8.360 nan 0.000 0.452 172 Q N -0.167 119.663 119.800 0.050 0.000 2.050 172 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 172 Q C 2.167 178.184 176.000 0.029 0.000 0.980 172 Q CA 1.540 57.310 55.803 -0.055 0.000 0.840 172 Q CB -0.169 28.406 28.738 -0.273 0.000 0.898 172 Q HN 0.348 nan 8.270 nan 0.000 0.424 173 A N 0.720 123.528 122.820 -0.020 0.000 1.972 173 A HA -0.143 4.178 4.320 0.001 0.000 0.219 173 A C 2.207 179.768 177.584 -0.039 0.000 1.169 173 A CA 1.594 53.615 52.037 -0.026 0.000 0.635 173 A CB -0.698 18.265 19.000 -0.062 0.000 0.810 173 A HN 0.420 nan 8.150 nan 0.000 0.446 174 A N -1.469 121.273 122.820 -0.129 0.000 1.929 174 A HA -0.073 4.248 4.320 0.001 0.000 0.216 174 A C 1.971 179.484 177.584 -0.118 0.000 1.176 174 A CA 1.128 53.006 52.037 -0.265 0.000 0.628 174 A CB -0.750 17.961 19.000 -0.481 0.000 0.816 174 A HN 0.753 nan 8.150 nan 0.000 0.444 175 W N -0.092 121.318 121.300 0.183 0.000 2.407 175 W HA -0.046 4.615 4.660 0.001 0.000 0.305 175 W C 2.322 178.909 176.519 0.114 0.000 1.196 175 W CA 1.231 58.709 57.345 0.222 0.000 1.311 175 W CB -0.092 29.487 29.460 0.199 0.000 1.135 175 W HN 0.258 nan 8.180 nan 0.000 0.514 176 K N -0.163 120.411 120.400 0.291 0.000 2.077 176 K HA -0.344 3.977 4.320 0.001 0.000 0.213 176 K C 1.989 178.677 176.600 0.145 0.000 1.051 176 K CA 2.241 58.628 56.287 0.167 0.000 0.929 176 K CB -0.777 31.786 32.500 0.106 0.000 0.715 176 K HN 0.205 nan 8.250 nan 0.000 0.451 177 Y N 0.078 120.380 120.300 0.003 0.000 2.220 177 Y HA -0.094 4.457 4.550 0.001 0.000 0.291 177 Y C 2.037 177.908 175.900 -0.049 0.000 1.129 177 Y CA 1.449 59.517 58.100 -0.055 0.000 1.161 177 Y CB -0.308 38.069 38.460 -0.138 0.000 0.997 177 Y HN 0.215 nan 8.280 nan 0.000 0.522 178 A N 0.108 122.989 122.820 0.102 0.000 1.858 178 A HA -0.211 4.109 4.320 0.001 0.000 0.216 178 A C 2.135 179.779 177.584 0.100 0.000 1.190 178 A CA 2.062 54.140 52.037 0.069 0.000 0.617 178 A CB -0.695 18.392 19.000 0.145 0.000 0.827 178 A HN 0.368 nan 8.150 nan 0.000 0.443 179 K N 0.310 120.824 120.400 0.191 0.000 2.057 179 K HA -0.134 4.187 4.320 0.001 0.000 0.207 179 K C 1.768 178.385 176.600 0.029 0.000 1.049 179 K CA 1.988 58.358 56.287 0.138 0.000 0.931 179 K CB -0.402 32.201 32.500 0.171 0.000 0.714 179 K HN 0.606 nan 8.250 nan 0.000 0.440 180 E N -0.398 119.786 120.200 -0.027 0.000 2.267 180 E HA -0.129 4.222 4.350 0.001 0.000 0.197 180 E C 0.579 177.083 176.600 -0.160 0.000 0.998 180 E CA 0.955 57.297 56.400 -0.098 0.000 0.830 180 E CB 0.039 29.658 29.700 -0.134 0.000 0.751 180 E HN 0.349 nan 8.360 nan 0.000 0.491 181 N N 0.624 119.204 118.700 -0.200 0.000 2.159 181 N HA -0.029 4.712 4.740 0.001 0.000 0.217 181 N C -0.818 174.639 175.510 -0.089 0.000 1.223 181 N CA 0.178 53.110 53.050 -0.196 0.000 0.896 181 N CB 0.430 38.700 38.487 -0.362 0.000 1.064 181 N HN 0.085 nan 8.380 nan 0.000 0.518 182 N N 1.075 119.753 118.700 -0.036 0.000 2.669 182 N HA -0.206 4.534 4.740 0.001 0.000 0.266 182 N C -0.798 174.728 175.510 0.028 0.000 1.024 182 N CA 0.543 53.605 53.050 0.021 0.000 0.766 182 N CB -2.008 36.497 38.487 0.029 0.000 0.898 182 N HN 0.200 nan 8.380 nan 0.000 0.548 183 I N -0.060 120.530 120.570 0.033 0.000 2.395 183 I HA 0.153 4.324 4.170 0.001 0.000 0.289 183 I C 0.819 177.013 176.117 0.130 0.000 1.023 183 I CA -0.665 60.663 61.300 0.047 0.000 1.350 183 I CB 0.915 38.914 38.000 -0.002 0.000 1.409 183 I HN 0.266 nan 8.210 nan 0.000 0.507 184 D N 6.600 127.080 120.400 0.135 0.000 2.339 184 D HA 0.204 4.845 4.640 0.001 0.000 0.256 184 D C -1.287 175.188 176.300 0.291 0.000 1.214 184 D CA 0.326 54.441 54.000 0.192 0.000 0.877 184 D CB 0.147 41.025 40.800 0.129 0.000 1.111 184 D HN 0.215 nan 8.370 nan 0.000 0.478 185 F N 5.362 125.395 119.950 0.138 0.000 2.574 185 F HA 0.415 4.943 4.527 0.001 0.000 0.313 185 F C -1.717 174.215 175.800 0.219 0.000 1.130 185 F CA -1.262 56.788 58.000 0.083 0.000 0.936 185 F CB 0.981 39.941 39.000 -0.067 0.000 1.219 185 F HN 0.116 nan 8.300 nan 0.000 0.445 186 I N 3.739 124.212 120.570 -0.161 0.000 2.603 186 I HA 0.479 4.650 4.170 0.001 0.000 0.300 186 I C 0.112 175.969 176.117 -0.433 0.000 1.017 186 I CA -0.537 60.704 61.300 -0.097 0.000 1.098 186 I CB 1.845 39.886 38.000 0.069 0.000 1.279 186 I HN 0.672 nan 8.210 nan 0.000 0.437 187 T N 3.002 117.516 114.554 -0.068 0.000 2.932 187 T HA 0.843 5.193 4.350 0.001 0.000 0.289 187 T C -0.438 174.333 174.700 0.118 0.000 1.039 187 T CA -0.691 61.432 62.100 0.039 0.000 1.024 187 T CB 1.988 71.015 68.868 0.265 0.000 1.090 187 T HN 0.346 nan 8.240 nan 0.000 0.496 188 I N 1.941 122.516 120.570 0.008 0.000 2.439 188 I HA 0.365 4.535 4.170 0.001 0.000 0.285 188 I C -0.892 175.212 176.117 -0.021 0.000 1.021 188 I CA -1.087 60.190 61.300 -0.038 0.000 1.091 188 I CB 1.689 39.508 38.000 -0.302 0.000 1.242 188 I HN 0.566 nan 8.210 nan 0.000 0.439 189 I N 8.708 129.310 120.570 0.053 0.000 2.281 189 I HA 0.262 4.433 4.170 0.001 0.000 0.293 189 I C -2.242 173.901 176.117 0.043 0.000 1.085 189 I CA -1.443 59.894 61.300 0.061 0.000 1.257 189 I CB 0.236 38.310 38.000 0.123 0.000 1.430 189 I HN 0.287 nan 8.210 nan 0.000 0.489 190 P HA 0.371 nan 4.420 nan 0.000 0.282 190 P C -0.126 177.107 177.300 -0.110 0.000 1.259 190 P CA -0.566 62.522 63.100 -0.019 0.000 0.826 190 P CB 1.185 32.887 31.700 0.004 0.000 1.064 191 T N -0.899 113.551 114.554 -0.173 0.000 2.906 191 T HA 0.406 4.756 4.350 0.001 0.000 0.283 191 T C 0.124 174.716 174.700 -0.180 0.000 1.098 191 T CA -0.740 61.160 62.100 -0.334 0.000 0.960 191 T CB -0.238 68.329 68.868 -0.501 0.000 1.776 191 T HN 0.181 nan 8.240 nan 0.000 0.594 192 L N 2.055 123.164 121.223 -0.191 0.000 2.530 192 L HA 0.354 4.695 4.340 0.001 0.000 0.273 192 L C -0.490 176.388 176.870 0.013 0.000 1.141 192 L CA -0.031 54.764 54.840 -0.074 0.000 0.905 192 L CB -0.114 41.919 42.059 -0.042 0.000 1.202 192 L HN 0.499 nan 8.230 nan 0.000 0.473 193 V N 6.720 126.637 119.914 0.005 0.000 2.405 193 V HA 0.278 4.399 4.120 0.001 0.000 0.264 193 V C 0.184 176.295 176.094 0.027 0.000 1.048 193 V CA -0.327 62.002 62.300 0.049 0.000 0.966 193 V CB 0.846 32.734 31.823 0.109 0.000 1.015 193 V HN 0.510 nan 8.190 nan 0.000 0.477 194 V N 4.137 123.983 119.914 -0.114 0.000 2.769 194 V HA 1.051 5.172 4.120 0.001 0.000 0.312 194 V C 0.506 176.347 176.094 -0.420 0.000 1.061 194 V CA 0.285 62.407 62.300 -0.297 0.000 0.931 194 V CB 1.636 33.103 31.823 -0.594 0.000 1.010 194 V HN 1.114 nan 8.190 nan 0.000 0.433 195 G N 4.166 112.742 108.800 -0.375 0.000 2.333 195 G HA2 0.425 4.386 3.960 0.001 0.000 0.288 195 G HA3 0.425 4.386 3.960 0.001 0.000 0.288 195 G C -3.464 171.295 174.900 -0.236 0.000 1.286 195 G CA -0.449 44.297 45.100 -0.590 0.000 0.865 195 G HN 0.555 nan 8.290 nan 0.000 0.506 196 P HA 0.710 nan 4.420 nan 0.000 0.279 196 P C -1.022 176.203 177.300 -0.125 0.000 1.282 196 P CA -0.308 62.701 63.100 -0.152 0.000 0.788 196 P CB 0.782 32.404 31.700 -0.129 0.000 1.139 197 F N -2.719 117.178 119.950 -0.089 0.000 2.779 197 F HA 0.530 5.058 4.527 0.001 0.000 0.316 197 F C 0.634 176.570 175.800 0.227 0.000 1.164 197 F CA -0.978 57.036 58.000 0.023 0.000 0.924 197 F CB 0.169 39.284 39.000 0.191 0.000 1.348 197 F HN 0.236 nan 8.300 nan 0.000 0.467 198 I N -0.204 120.626 120.570 0.433 0.000 4.323 198 I HA 0.258 4.428 4.170 0.001 0.000 0.328 198 I C 0.749 176.916 176.117 0.083 0.000 1.310 198 I CA -0.265 61.167 61.300 0.219 0.000 1.186 198 I CB 0.385 38.509 38.000 0.207 0.000 1.130 198 I HN 0.678 nan 8.210 nan 0.000 0.411 199 M N 1.817 121.426 119.600 0.015 0.000 2.198 199 M HA 0.143 4.624 4.480 0.001 0.000 0.292 199 M C 1.209 177.476 176.300 -0.055 0.000 1.150 199 M CA 0.989 55.998 55.300 -0.485 0.000 1.168 199 M CB 0.363 32.728 32.600 -0.393 0.000 1.388 199 M HN 0.193 nan 8.290 nan 0.000 0.447 200 S N -0.633 115.014 115.700 -0.088 0.000 2.535 200 S HA 0.144 4.615 4.470 0.001 0.000 0.214 200 S C 0.445 175.095 174.600 0.083 0.000 0.980 200 S CA -0.033 58.198 58.200 0.051 0.000 0.907 200 S CB -0.349 62.887 63.200 0.059 0.000 0.790 200 S HN 0.882 nan 8.310 nan 0.000 0.510 201 S N 0.955 116.684 115.700 0.049 0.000 2.536 201 S HA 0.688 5.159 4.470 0.001 0.000 0.298 201 S C -0.446 174.101 174.600 -0.088 0.000 1.083 201 S CA -0.868 57.335 58.200 0.005 0.000 0.995 201 S CB 1.132 64.321 63.200 -0.017 0.000 1.058 201 S HN 0.329 nan 8.310 nan 0.000 0.488 202 M N 2.655 122.184 119.600 -0.118 0.000 2.261 202 M HA 0.289 4.769 4.480 0.001 0.000 0.350 202 M C -2.607 173.444 176.300 -0.414 0.000 1.343 202 M CA -0.839 54.301 55.300 -0.266 0.000 1.003 202 M CB -0.234 32.259 32.600 -0.179 0.000 1.848 202 M HN 0.440 nan 8.290 nan 0.000 0.456 203 P HA 0.295 nan 4.420 nan 0.000 0.287 203 P C -2.345 174.569 177.300 -0.644 0.000 1.281 203 P CA -1.278 61.350 63.100 -0.788 0.000 0.781 203 P CB 0.538 31.322 31.700 -1.526 0.000 0.903 204 P HA -0.253 nan 4.420 nan 0.000 0.218 204 P C 1.238 178.317 177.300 -0.368 0.000 1.147 204 P CA 1.760 64.664 63.100 -0.327 0.000 0.827 204 P CB -0.232 31.331 31.700 -0.229 0.000 0.778 205 S N -1.642 113.779 115.700 -0.466 0.000 2.436 205 S HA 0.012 4.482 4.470 0.001 0.000 0.228 205 S C 1.816 176.148 174.600 -0.447 0.000 1.014 205 S CA 0.592 58.553 58.200 -0.397 0.000 0.950 205 S CB -1.259 61.747 63.200 -0.322 0.000 0.784 205 S HN 0.114 nan 8.310 nan 0.000 0.504 206 L N 0.649 121.514 121.223 -0.596 0.000 2.418 206 L HA 0.225 4.566 4.340 0.001 0.000 0.218 206 L C 2.179 178.814 176.870 -0.391 0.000 1.125 206 L CA 0.373 54.916 54.840 -0.496 0.000 0.835 206 L CB -0.529 41.188 42.059 -0.570 0.000 0.953 206 L HN 0.265 nan 8.230 nan 0.000 0.454 207 I N -0.061 120.258 120.570 -0.419 0.000 2.248 207 I HA -0.315 3.856 4.170 0.001 0.000 0.248 207 I C 2.336 178.131 176.117 -0.536 0.000 1.107 207 I CA 1.697 62.743 61.300 -0.423 0.000 1.373 207 I CB -0.357 37.377 38.000 -0.444 0.000 1.055 207 I HN 0.281 nan 8.210 nan 0.000 0.418 208 T N 0.148 114.380 114.554 -0.537 0.000 2.852 208 T HA 0.062 4.413 4.350 0.001 0.000 0.256 208 T C 2.097 176.739 174.700 -0.096 0.000 1.038 208 T CA 0.946 62.837 62.100 -0.349 0.000 1.141 208 T CB -0.298 68.468 68.868 -0.170 0.000 0.869 208 T HN 0.409 nan 8.240 nan 0.000 0.439 209 A N 1.779 124.528 122.820 -0.119 0.000 1.883 209 A HA 0.026 4.347 4.320 0.001 0.000 0.217 209 A C 2.083 179.706 177.584 0.065 0.000 1.186 209 A CA 1.231 53.260 52.037 -0.012 0.000 0.624 209 A CB -0.929 17.887 19.000 -0.306 0.000 0.822 209 A HN 0.486 nan 8.150 nan 0.000 0.444 210 L N 1.146 122.321 121.223 -0.081 0.000 2.627 210 L HA -0.046 4.295 4.340 0.001 0.000 0.233 210 L C 2.355 179.219 176.870 -0.010 0.000 1.144 210 L CA 0.644 55.455 54.840 -0.049 0.000 0.892 210 L CB -0.482 41.495 42.059 -0.137 0.000 1.039 210 L HN 0.550 nan 8.230 nan 0.000 0.442 211 S N 0.080 115.802 115.700 0.038 0.000 2.383 211 S HA -0.110 4.361 4.470 0.001 0.000 0.229 211 S C -0.576 174.181 174.600 0.262 0.000 1.030 211 S CA 0.705 59.003 58.200 0.164 0.000 1.002 211 S CB -1.569 61.812 63.200 0.301 0.000 0.829 211 S HN 0.296 nan 8.310 nan 0.000 0.467 212 P HA 0.000 nan 4.420 nan 0.000 0.218 212 P C 1.208 178.599 177.300 0.153 0.000 1.148 212 P CA 0.968 64.166 63.100 0.164 0.000 0.822 212 P CB -0.130 31.597 31.700 0.044 0.000 0.784 213 I N -1.679 118.915 120.570 0.040 0.000 2.703 213 I HA -0.080 4.090 4.170 0.001 0.000 0.259 213 I C 1.985 178.119 176.117 0.028 0.000 1.151 213 I CA 1.650 62.910 61.300 -0.065 0.000 1.470 213 I CB -0.725 37.047 38.000 -0.379 0.000 1.112 213 I HN 0.047 nan 8.210 nan 0.000 0.437 214 T N -2.495 112.077 114.554 0.030 0.000 3.060 214 T HA 0.261 4.612 4.350 0.001 0.000 0.249 214 T C 1.666 176.405 174.700 0.065 0.000 1.079 214 T CA 0.566 62.693 62.100 0.045 0.000 1.013 214 T CB 0.555 69.428 68.868 0.008 0.000 0.975 214 T HN 0.479 nan 8.240 nan 0.000 0.518 215 G N 1.895 110.782 108.800 0.144 0.000 2.302 215 G HA2 -0.340 3.620 3.960 0.001 0.000 0.263 215 G HA3 -0.340 3.620 3.960 0.001 0.000 0.263 215 G C 0.207 175.119 174.900 0.021 0.000 0.995 215 G CA 0.175 45.367 45.100 0.154 0.000 0.622 215 G HN 0.777 nan 8.290 nan 0.000 0.538 216 N N 1.623 120.340 118.700 0.028 0.000 2.142 216 N HA 0.022 4.762 4.740 0.001 0.000 0.282 216 N C 1.310 176.715 175.510 -0.174 0.000 1.342 216 N CA 1.315 54.362 53.050 -0.005 0.000 0.831 216 N CB 0.174 38.730 38.487 0.114 0.000 1.083 216 N HN 0.710 nan 8.380 nan 0.000 0.492 217 E N 2.431 122.422 120.200 -0.349 0.000 2.447 217 E HA 0.059 4.410 4.350 0.001 0.000 0.204 217 E C 1.564 177.989 176.600 -0.291 0.000 0.977 217 E CA 0.229 56.211 56.400 -0.697 0.000 0.950 217 E CB 0.022 29.358 29.700 -0.606 0.000 0.975 217 E HN 0.674 nan 8.360 nan 0.000 0.496 218 A N 2.177 124.882 122.820 -0.191 0.000 1.940 218 A HA -0.255 4.066 4.320 0.001 0.000 0.221 218 A C 1.774 179.232 177.584 -0.210 0.000 1.190 218 A CA 1.662 53.566 52.037 -0.223 0.000 0.647 218 A CB -0.853 17.922 19.000 -0.376 0.000 0.821 218 A HN 0.302 nan 8.150 nan 0.000 0.457 219 H N -2.967 116.114 119.070 0.018 0.000 2.551 219 H HA 0.023 4.580 4.556 0.001 0.000 0.266 219 H C 1.535 176.991 175.328 0.214 0.000 0.977 219 H CA 0.716 56.817 56.048 0.089 0.000 1.163 219 H CB -0.101 29.707 29.762 0.076 0.000 1.381 219 H HN 0.595 nan 8.280 nan 0.000 0.581 220 Y N 1.981 122.354 120.300 0.122 0.000 2.207 220 Y HA -0.229 4.322 4.550 0.001 0.000 0.287 220 Y C 2.884 178.816 175.900 0.054 0.000 1.156 220 Y CA 1.164 59.314 58.100 0.083 0.000 1.182 220 Y CB -0.651 37.866 38.460 0.094 0.000 0.979 220 Y HN 0.235 nan 8.280 nan 0.000 0.521 221 S N -0.269 115.562 115.700 0.218 0.000 2.419 221 S HA -0.138 4.333 4.470 0.001 0.000 0.233 221 S C 1.938 176.597 174.600 0.099 0.000 1.016 221 S CA 1.207 59.489 58.200 0.137 0.000 0.974 221 S CB -0.765 62.510 63.200 0.123 0.000 0.786 221 S HN 0.366 nan 8.310 nan 0.000 0.492 222 I N 2.575 123.211 120.570 0.110 0.000 2.286 222 I HA -0.037 4.133 4.170 0.001 0.000 0.245 222 I C 2.391 178.510 176.117 0.003 0.000 1.104 222 I CA 1.374 62.712 61.300 0.064 0.000 1.397 222 I CB -0.803 37.248 38.000 0.085 0.000 1.072 222 I HN 0.486 nan 8.210 nan 0.000 0.417 223 I N -1.364 119.228 120.570 0.036 0.000 3.793 223 I HA 0.069 4.240 4.170 0.001 0.000 0.315 223 I C 2.380 178.477 176.117 -0.032 0.000 1.275 223 I CA 0.142 61.450 61.300 0.013 0.000 1.214 223 I CB -0.379 37.698 38.000 0.127 0.000 1.018 223 I HN 0.044 nan 8.210 nan 0.000 0.439 224 R N 2.347 122.828 120.500 -0.031 0.000 2.115 224 R HA -0.163 4.178 4.340 0.001 0.000 0.239 224 R C 0.769 177.041 176.300 -0.046 0.000 1.133 224 R CA 2.066 58.137 56.100 -0.049 0.000 0.935 224 R CB -0.092 30.214 30.300 0.009 0.000 0.853 224 R HN 0.563 nan 8.270 nan 0.000 0.433 225 Q N 0.032 119.816 119.800 -0.027 0.000 2.849 225 Q HA 0.304 4.645 4.340 0.001 0.000 0.289 225 Q C -0.868 175.089 176.000 -0.072 0.000 1.012 225 Q CA -0.426 55.366 55.803 -0.019 0.000 0.899 225 Q CB 1.932 30.680 28.738 0.016 0.000 1.235 225 Q HN 0.449 nan 8.270 nan 0.000 0.457 226 G N 1.138 109.867 108.800 -0.118 0.000 2.528 226 G HA2 0.504 4.465 3.960 0.001 0.000 0.289 226 G HA3 0.504 4.465 3.960 0.001 0.000 0.289 226 G C -0.600 173.945 174.900 -0.592 0.000 1.192 226 G CA -0.149 44.710 45.100 -0.401 0.000 0.921 226 G HN 0.320 nan 8.290 nan 0.000 0.512 227 Q N -1.062 118.102 119.800 -1.061 0.000 2.340 227 Q HA 0.631 4.971 4.340 0.001 0.000 0.276 227 Q C -1.459 173.938 176.000 -1.005 0.000 1.048 227 Q CA -0.392 54.955 55.803 -0.759 0.000 0.832 227 Q CB 2.490 30.987 28.738 -0.402 0.000 1.373 227 Q HN 0.498 nan 8.270 nan 0.000 0.409 228 F N -0.429 119.516 119.950 -0.010 0.000 2.664 228 F HA 0.900 5.428 4.527 0.001 0.000 0.317 228 F C -0.812 174.988 175.800 0.000 0.000 1.108 228 F CA -1.266 56.730 58.000 -0.006 0.000 0.957 228 F CB 1.598 40.636 39.000 0.062 0.000 1.365 228 F HN 0.353 nan 8.300 nan 0.000 0.475 229 V N 0.010 120.037 119.914 0.188 0.000 3.012 229 V HA 0.346 4.467 4.120 0.001 0.000 0.307 229 V C -1.180 174.972 176.094 0.096 0.000 1.166 229 V CA -0.507 61.872 62.300 0.132 0.000 0.974 229 V CB 2.114 34.004 31.823 0.112 0.000 1.040 229 V HN 0.872 nan 8.190 nan 0.000 0.428 230 H N 3.567 122.656 119.070 0.031 0.000 2.615 230 H HA 0.208 4.765 4.556 0.001 0.000 0.363 230 H C 0.558 175.793 175.328 -0.154 0.000 1.148 230 H CA 0.344 56.315 56.048 -0.128 0.000 1.401 230 H CB 1.993 31.610 29.762 -0.240 0.000 1.461 230 H HN 0.669 nan 8.280 nan 0.000 0.588 231 L N 2.979 123.864 121.223 -0.564 0.000 2.156 231 L HA -0.097 4.243 4.340 0.001 0.000 0.208 231 L C 1.827 178.503 176.870 -0.323 0.000 1.095 231 L CA 1.679 56.199 54.840 -0.533 0.000 0.770 231 L CB -0.607 40.846 42.059 -1.011 0.000 0.914 231 L HN 0.674 nan 8.230 nan 0.000 0.439 232 D N -0.696 119.636 120.400 -0.113 0.000 2.144 232 D HA -0.181 4.460 4.640 0.001 0.000 0.200 232 D C 1.648 178.169 176.300 0.369 0.000 0.978 232 D CA 1.113 55.268 54.000 0.258 0.000 0.833 232 D CB 0.065 41.063 40.800 0.330 0.000 0.961 232 D HN 0.383 nan 8.370 nan 0.000 0.470 233 D N -0.266 120.374 120.400 0.399 0.000 2.117 233 D HA -0.121 4.520 4.640 0.001 0.000 0.198 233 D C 2.112 178.695 176.300 0.471 0.000 0.982 233 D CA 0.367 54.704 54.000 0.562 0.000 0.828 233 D CB -0.265 40.971 40.800 0.728 0.000 0.967 233 D HN 0.225 nan 8.370 nan 0.000 0.464 234 L N 0.695 122.106 121.223 0.313 0.000 2.046 234 L HA -0.125 4.215 4.340 0.001 0.000 0.208 234 L C 2.223 179.286 176.870 0.321 0.000 1.077 234 L CA 1.540 56.523 54.840 0.239 0.000 0.747 234 L CB -0.574 41.584 42.059 0.164 0.000 0.896 234 L HN 0.025 nan 8.230 nan 0.000 0.432 235 C N -0.005 119.445 119.300 0.250 0.000 2.462 235 C HA -0.131 4.330 4.460 0.001 0.000 0.278 235 C C 2.498 177.617 174.990 0.215 0.000 1.253 235 C CA 1.225 60.358 59.018 0.191 0.000 1.713 235 C CB -1.490 26.361 27.740 0.184 0.000 2.049 235 C HN 0.671 nan 8.230 nan 0.000 0.477 236 N N 1.216 120.086 118.700 0.284 0.000 2.091 236 N HA -0.188 4.553 4.740 0.001 0.000 0.193 236 N C 1.777 177.473 175.510 0.310 0.000 1.021 236 N CA 1.512 54.766 53.050 0.340 0.000 0.862 236 N CB -0.233 38.513 38.487 0.432 0.000 1.018 236 N HN 0.564 nan 8.380 nan 0.000 0.429 237 A N 0.582 123.429 122.820 0.045 0.000 1.972 237 A HA -0.160 4.161 4.320 0.001 0.000 0.219 237 A C 1.636 179.150 177.584 -0.117 0.000 1.169 237 A CA 1.366 53.095 52.037 -0.514 0.000 0.635 237 A CB -0.696 17.752 19.000 -0.920 0.000 0.810 237 A HN 0.343 nan 8.150 nan 0.000 0.446 238 H N -0.350 118.711 119.070 -0.015 0.000 2.387 238 H HA -0.014 4.543 4.556 0.001 0.000 0.299 238 H C 1.858 177.338 175.328 0.252 0.000 1.090 238 H CA 1.957 58.066 56.048 0.101 0.000 1.332 238 H CB -0.146 29.604 29.762 -0.019 0.000 1.386 238 H HN 0.513 nan 8.280 nan 0.000 0.516 239 I N -0.917 119.824 120.570 0.286 0.000 2.193 239 I HA -0.265 3.905 4.170 0.001 0.000 0.240 239 I C 2.012 178.335 176.117 0.344 0.000 1.084 239 I CA 1.105 62.596 61.300 0.318 0.000 1.365 239 I CB -0.425 37.702 38.000 0.211 0.000 1.064 239 I HN 0.194 nan 8.210 nan 0.000 0.410 240 Y N 1.933 122.331 120.300 0.164 0.000 2.030 240 Y HA -0.293 4.258 4.550 0.001 0.000 0.272 240 Y C 2.172 178.098 175.900 0.044 0.000 1.185 240 Y CA 1.835 60.004 58.100 0.114 0.000 1.120 240 Y CB -0.452 38.081 38.460 0.122 0.000 0.955 240 Y HN 0.022 nan 8.280 nan 0.000 0.495 241 L N -0.462 120.802 121.223 0.068 0.000 2.633 241 L HA -0.134 4.207 4.340 0.001 0.000 0.235 241 L C 1.588 178.479 176.870 0.035 0.000 1.163 241 L CA 0.545 55.329 54.840 -0.094 0.000 0.859 241 L CB -0.537 41.374 42.059 -0.247 0.000 0.973 241 L HN 0.342 nan 8.230 nan 0.000 0.451 242 F N -0.145 119.799 119.950 -0.010 0.000 2.514 242 F HA 0.081 4.609 4.527 0.001 0.000 0.281 242 F C 2.196 177.992 175.800 -0.006 0.000 1.060 242 F CA 0.564 58.562 58.000 -0.004 0.000 1.397 242 F CB 0.168 39.216 39.000 0.080 0.000 1.129 242 F HN -0.037 nan 8.300 nan 0.000 0.620 243 E N 0.074 120.204 120.200 -0.117 0.000 2.106 243 E HA -0.171 4.180 4.350 0.001 0.000 0.192 243 E C 0.348 176.790 176.600 -0.262 0.000 0.984 243 E CA 0.567 56.839 56.400 -0.212 0.000 0.806 243 E CB -0.380 29.307 29.700 -0.023 0.000 0.750 243 E HN 0.136 nan 8.360 nan 0.000 0.458 244 N N 1.701 120.196 118.700 -0.342 0.000 2.399 244 N HA -0.004 4.737 4.740 0.001 0.000 0.259 244 N C -1.765 173.623 175.510 -0.204 0.000 1.160 244 N CA -1.431 51.408 53.050 -0.353 0.000 0.946 244 N CB 1.048 39.156 38.487 -0.631 0.000 1.156 244 N HN -0.080 nan 8.380 nan 0.000 0.489 245 P HA -0.086 nan 4.420 nan 0.000 0.223 245 P C -0.104 177.171 177.300 -0.041 0.000 1.151 245 P CA 1.011 64.052 63.100 -0.098 0.000 0.787 245 P CB 0.048 31.700 31.700 -0.081 0.000 0.788 246 K N -0.209 120.175 120.400 -0.026 0.000 3.165 246 K HA 0.580 4.900 4.320 0.001 0.000 0.259 246 K C -0.211 176.432 176.600 0.072 0.000 1.282 246 K CA -0.594 55.707 56.287 0.023 0.000 1.259 246 K CB -0.092 32.424 32.500 0.026 0.000 1.546 246 K HN -0.124 nan 8.250 nan 0.000 0.384 247 A N 1.877 124.749 122.820 0.087 0.000 2.343 247 A HA 0.572 4.893 4.320 0.001 0.000 0.308 247 A C -1.216 176.513 177.584 0.242 0.000 1.092 247 A CA -0.752 51.403 52.037 0.195 0.000 0.751 247 A CB 0.950 19.979 19.000 0.048 0.000 1.203 247 A HN 0.581 nan 8.150 nan 0.000 0.452 248 E N 1.624 122.011 120.200 0.312 0.000 2.416 248 E HA 0.802 5.153 4.350 0.001 0.000 0.273 248 E C 0.434 177.155 176.600 0.202 0.000 0.935 248 E CA -0.237 56.307 56.400 0.240 0.000 0.784 248 E CB 0.577 30.352 29.700 0.125 0.000 1.301 248 E HN 2.086 nan 8.360 nan 0.000 0.454 249 G N 0.718 109.620 108.800 0.170 0.000 2.601 249 G HA2 -0.264 3.696 3.960 0.001 0.000 0.252 249 G HA3 -0.264 3.696 3.960 0.001 0.000 0.252 249 G C -0.584 174.408 174.900 0.154 0.000 1.294 249 G CA 0.035 45.086 45.100 -0.082 0.000 0.912 249 G HN 0.661 nan 8.290 nan 0.000 0.574 250 R N -1.104 119.367 120.500 -0.049 0.000 2.549 250 R HA 0.638 4.978 4.340 0.001 0.000 0.267 250 R C -1.131 175.092 176.300 -0.129 0.000 1.045 250 R CA -0.361 55.807 56.100 0.114 0.000 1.115 250 R CB 0.825 31.151 30.300 0.043 0.000 1.121 250 R HN 0.470 nan 8.270 nan 0.000 0.543 251 Y N 0.262 120.585 120.300 0.039 0.000 2.361 251 Y HA 0.341 4.892 4.550 0.001 0.000 0.328 251 Y C 0.019 175.933 175.900 0.023 0.000 1.044 251 Y CA -0.671 57.438 58.100 0.016 0.000 1.085 251 Y CB 1.301 39.758 38.460 -0.005 0.000 1.194 251 Y HN 0.376 nan 8.280 nan 0.000 0.438 252 I N 1.986 122.649 120.570 0.154 0.000 2.882 252 I HA 0.087 4.258 4.170 0.001 0.000 0.286 252 I C 0.112 176.362 176.117 0.221 0.000 1.139 252 I CA 0.228 61.641 61.300 0.188 0.000 1.379 252 I CB 0.653 38.772 38.000 0.198 0.000 1.410 252 I HN 0.706 nan 8.210 nan 0.000 0.594 253 C N 4.532 123.955 119.300 0.206 0.000 3.421 253 C HA 0.335 4.796 4.460 0.001 0.000 0.194 253 C C -0.005 175.089 174.990 0.174 0.000 1.418 253 C CA -0.371 58.801 59.018 0.257 0.000 1.226 253 C CB -0.857 26.976 27.740 0.155 0.000 1.875 253 C HN 0.730 nan 8.230 nan 0.000 0.561 254 S N 0.763 116.534 115.700 0.119 0.000 2.449 254 S HA 0.529 5.000 4.470 0.001 0.000 0.310 254 S C 0.994 175.452 174.600 -0.237 0.000 1.096 254 S CA 0.346 58.536 58.200 -0.017 0.000 1.095 254 S CB 1.380 64.604 63.200 0.040 0.000 1.007 254 S HN 0.897 nan 8.310 nan 0.000 0.474 255 S N 3.416 118.895 115.700 -0.368 0.000 2.497 255 S HA 0.304 4.775 4.470 0.001 0.000 0.218 255 S C 0.111 174.551 174.600 -0.266 0.000 1.023 255 S CA 0.044 57.883 58.200 -0.601 0.000 0.913 255 S CB -0.267 62.580 63.200 -0.589 0.000 0.800 255 S HN 0.816 nan 8.310 nan 0.000 0.505 256 H N 1.342 120.396 119.070 -0.028 0.000 2.928 256 H HA 0.686 5.243 4.556 0.001 0.000 0.371 256 H C -1.461 173.957 175.328 0.148 0.000 1.186 256 H CA -0.832 55.279 56.048 0.104 0.000 1.134 256 H CB 1.508 31.379 29.762 0.182 0.000 1.824 256 H HN 0.343 nan 8.280 nan 0.000 0.554 257 D N 0.769 121.320 120.400 0.252 0.000 2.613 257 D HA 0.372 5.013 4.640 0.001 0.000 0.230 257 D C -0.713 175.696 176.300 0.181 0.000 1.365 257 D CA -0.530 53.572 54.000 0.170 0.000 0.976 257 D CB 0.503 41.351 40.800 0.081 0.000 1.415 257 D HN 0.651 nan 8.370 nan 0.000 0.589 258 C N 1.379 120.830 119.300 0.252 0.000 2.994 258 C HA 0.834 5.295 4.460 0.001 0.000 0.304 258 C C 0.816 175.872 174.990 0.110 0.000 1.273 258 C CA -0.977 58.130 59.018 0.149 0.000 1.537 258 C CB 0.632 28.439 27.740 0.113 0.000 2.001 258 C HN 0.744 nan 8.230 nan 0.000 0.471 259 I N 0.610 121.201 120.570 0.037 0.000 3.327 259 I HA 0.232 4.403 4.170 0.001 0.000 0.280 259 I C 1.476 177.552 176.117 -0.069 0.000 1.207 259 I CA -0.363 60.929 61.300 -0.012 0.000 1.280 259 I CB 0.323 38.311 38.000 -0.020 0.000 1.417 259 I HN 0.938 nan 8.210 nan 0.000 0.639 260 I N 0.517 120.985 120.570 -0.170 0.000 2.179 260 I HA -0.238 3.933 4.170 0.001 0.000 0.242 260 I C 2.183 178.018 176.117 -0.469 0.000 1.088 260 I CA 1.585 62.656 61.300 -0.383 0.000 1.357 260 I CB -0.008 37.620 38.000 -0.620 0.000 1.051 260 I HN 0.641 nan 8.210 nan 0.000 0.409 261 L N 1.069 122.098 121.223 -0.324 0.000 2.011 261 L HA -0.377 3.963 4.340 0.001 0.000 0.225 261 L C 2.166 178.997 176.870 -0.065 0.000 1.084 261 L CA 2.218 57.004 54.840 -0.091 0.000 0.791 261 L CB -1.417 40.653 42.059 0.017 0.000 0.898 261 L HN 0.328 nan 8.230 nan 0.000 0.440 262 D N -1.148 119.211 120.400 -0.068 0.000 2.092 262 D HA -0.205 4.435 4.640 0.001 0.000 0.193 262 D C 2.221 178.450 176.300 -0.118 0.000 0.994 262 D CA 1.207 55.171 54.000 -0.060 0.000 0.828 262 D CB -0.480 40.301 40.800 -0.032 0.000 0.963 262 D HN 0.205 nan 8.370 nan 0.000 0.450 263 L N 0.614 121.732 121.223 -0.175 0.000 2.043 263 L HA -0.205 4.136 4.340 0.001 0.000 0.212 263 L C 2.055 178.765 176.870 -0.267 0.000 1.075 263 L CA 1.997 56.646 54.840 -0.318 0.000 0.752 263 L CB -0.678 41.148 42.059 -0.387 0.000 0.891 263 L HN 0.020 nan 8.230 nan 0.000 0.432 264 A N -0.664 122.052 122.820 -0.173 0.000 1.845 264 A HA -0.285 4.035 4.320 0.001 0.000 0.215 264 A C 2.419 180.002 177.584 -0.001 0.000 1.195 264 A CA 2.020 54.039 52.037 -0.031 0.000 0.616 264 A CB -0.769 18.327 19.000 0.161 0.000 0.832 264 A HN 0.465 nan 8.150 nan 0.000 0.443 265 K N -1.117 119.286 120.400 0.005 0.000 2.077 265 K HA -0.258 4.063 4.320 0.001 0.000 0.213 265 K C 2.175 178.762 176.600 -0.022 0.000 1.051 265 K CA 2.162 58.453 56.287 0.006 0.000 0.929 265 K CB -0.264 32.235 32.500 -0.001 0.000 0.715 265 K HN 0.526 nan 8.250 nan 0.000 0.451 266 M N 0.689 120.247 119.600 -0.070 0.000 2.108 266 M HA -0.193 4.288 4.480 0.001 0.000 0.261 266 M C 1.845 178.110 176.300 -0.058 0.000 1.066 266 M CA 1.684 56.930 55.300 -0.091 0.000 1.107 266 M CB -0.225 32.273 32.600 -0.169 0.000 1.356 266 M HN 0.241 nan 8.290 nan 0.000 0.406 267 L N -0.967 120.234 121.223 -0.037 0.000 2.240 267 L HA -0.109 4.232 4.340 0.001 0.000 0.211 267 L C 2.677 179.642 176.870 0.159 0.000 1.106 267 L CA 0.588 55.490 54.840 0.104 0.000 0.793 267 L CB -0.573 41.531 42.059 0.075 0.000 0.927 267 L HN 0.309 nan 8.230 nan 0.000 0.446 268 R N 0.366 120.922 120.500 0.094 0.000 2.075 268 R HA -0.159 4.182 4.340 0.001 0.000 0.232 268 R C 2.064 178.405 176.300 0.067 0.000 1.126 268 R CA 1.524 57.686 56.100 0.102 0.000 0.963 268 R CB 0.043 30.390 30.300 0.079 0.000 0.858 268 R HN 0.397 nan 8.270 nan 0.000 0.435 269 E N -0.131 120.083 120.200 0.023 0.000 2.072 269 E HA -0.182 4.169 4.350 0.001 0.000 0.190 269 E C 1.920 178.484 176.600 -0.060 0.000 0.982 269 E CA 1.074 57.466 56.400 -0.013 0.000 0.803 269 E CB 0.094 29.778 29.700 -0.026 0.000 0.755 269 E HN 0.141 nan 8.360 nan 0.000 0.453 270 K N -0.143 120.196 120.400 -0.102 0.000 2.148 270 K HA -0.084 4.237 4.320 0.001 0.000 0.204 270 K C -0.186 176.126 176.600 -0.479 0.000 1.050 270 K CA 0.958 57.059 56.287 -0.309 0.000 0.942 270 K CB 0.240 32.505 32.500 -0.392 0.000 0.724 270 K HN 0.050 nan 8.250 nan 0.000 0.446 271 Y N 0.096 120.430 120.300 0.056 0.000 2.662 271 Y HA 0.252 4.803 4.550 0.001 0.000 0.358 271 Y C -2.060 173.878 175.900 0.064 0.000 1.041 271 Y CA -2.390 55.758 58.100 0.080 0.000 1.184 271 Y CB 1.514 40.117 38.460 0.238 0.000 1.114 271 Y HN 0.077 nan 8.280 nan 0.000 0.650 272 P HA -0.188 nan 4.420 nan 0.000 0.219 272 P C 1.142 178.468 177.300 0.043 0.000 1.150 272 P CA 1.433 64.575 63.100 0.069 0.000 0.814 272 P CB 0.443 32.157 31.700 0.023 0.000 0.787 273 E N -0.418 119.760 120.200 -0.037 0.000 2.393 273 E HA -0.191 4.159 4.350 0.001 0.000 0.201 273 E C -0.291 176.174 176.600 -0.225 0.000 1.025 273 E CA 0.803 57.115 56.400 -0.148 0.000 0.856 273 E CB -1.019 28.530 29.700 -0.253 0.000 0.771 273 E HN 0.320 nan 8.360 nan 0.000 0.526 274 Y N 0.689 120.977 120.300 -0.019 0.000 2.331 274 Y HA 0.338 4.888 4.550 0.001 0.000 0.338 274 Y C 1.030 177.020 175.900 0.150 0.000 0.976 274 Y CA -0.677 57.364 58.100 -0.099 0.000 1.137 274 Y CB 0.593 38.955 38.460 -0.163 0.000 1.172 274 Y HN 0.083 nan 8.280 nan 0.000 0.478 275 N N 5.355 124.383 118.700 0.546 0.000 2.498 275 N HA 0.311 5.052 4.740 0.001 0.000 0.277 275 N C -0.312 175.357 175.510 0.264 0.000 1.208 275 N CA 0.024 53.266 53.050 0.321 0.000 1.029 275 N CB -0.626 37.986 38.487 0.208 0.000 1.403 275 N HN 0.594 nan 8.380 nan 0.000 0.500 276 I N 2.072 122.767 120.570 0.208 0.000 2.385 276 I HA 0.354 4.525 4.170 0.001 0.000 0.294 276 I C -1.743 174.411 176.117 0.062 0.000 0.988 276 I CA -2.055 59.335 61.300 0.150 0.000 1.265 276 I CB 2.086 40.186 38.000 0.166 0.000 1.388 276 I HN 0.399 nan 8.210 nan 0.000 0.480 277 P HA 0.082 nan 4.420 nan 0.000 0.276 277 P C 0.411 177.604 177.300 -0.180 0.000 1.230 277 P CA -0.216 62.755 63.100 -0.215 0.000 0.776 277 P CB 0.940 32.313 31.700 -0.545 0.000 0.888 278 T N -1.655 112.826 114.554 -0.122 0.000 3.065 278 T HA 0.089 4.440 4.350 0.001 0.000 0.252 278 T C 0.455 175.130 174.700 -0.041 0.000 1.099 278 T CA 0.249 62.337 62.100 -0.020 0.000 1.063 278 T CB 0.051 68.918 68.868 -0.001 0.000 0.948 278 T HN 0.347 nan 8.240 nan 0.000 0.506 279 E N 0.489 120.559 120.200 -0.216 0.000 2.277 279 E HA 0.613 4.964 4.350 0.001 0.000 0.266 279 E C -1.591 174.763 176.600 -0.409 0.000 0.901 279 E CA -0.801 55.518 56.400 -0.135 0.000 0.782 279 E CB 1.959 31.615 29.700 -0.074 0.000 1.228 279 E HN 0.304 nan 8.360 nan 0.000 0.424 280 F N 0.407 120.370 119.950 0.022 0.000 2.569 280 F HA 0.319 4.847 4.527 0.002 0.000 0.312 280 F C 0.534 176.369 175.800 0.059 0.000 1.109 280 F CA -1.001 57.024 58.000 0.042 0.000 0.919 280 F CB 1.858 40.850 39.000 -0.013 0.000 1.211 280 F HN 0.135 nan 8.300 nan 0.000 0.446 281 K N 0.894 121.438 120.400 0.240 0.000 2.436 281 K HA 0.396 4.717 4.320 0.001 0.000 0.275 281 K C 1.185 177.883 176.600 0.163 0.000 0.999 281 K CA 1.232 57.618 56.287 0.164 0.000 0.980 281 K CB 0.414 32.997 32.500 0.138 0.000 0.919 281 K HN 0.914 nan 8.250 nan 0.000 0.484 282 G N 1.622 110.492 108.800 0.115 0.000 2.205 282 G HA2 -0.256 3.705 3.960 0.001 0.000 0.269 282 G HA3 -0.256 3.705 3.960 0.001 0.000 0.269 282 G C -0.167 174.790 174.900 0.094 0.000 0.977 282 G CA 0.511 45.669 45.100 0.097 0.000 0.652 282 G HN 0.461 nan 8.290 nan 0.000 0.539 283 V N 1.444 121.426 119.914 0.114 0.000 2.350 283 V HA 0.461 4.582 4.120 0.001 0.000 0.276 283 V C 0.505 176.651 176.094 0.087 0.000 1.028 283 V CA -0.917 61.439 62.300 0.093 0.000 0.860 283 V CB 1.601 33.479 31.823 0.091 0.000 0.990 283 V HN 0.317 nan 8.190 nan 0.000 0.453 284 D N 2.909 123.347 120.400 0.063 0.000 2.440 284 D HA 0.140 4.781 4.640 0.001 0.000 0.269 284 D C 0.822 177.151 176.300 0.047 0.000 1.249 284 D CA -0.210 53.821 54.000 0.052 0.000 1.055 284 D CB 1.429 42.254 40.800 0.041 0.000 1.104 284 D HN 0.712 nan 8.370 nan 0.000 0.561 285 E N -0.874 119.349 120.200 0.038 0.000 2.526 285 E HA 0.083 4.434 4.350 0.001 0.000 0.208 285 E C 0.210 176.824 176.600 0.023 0.000 0.997 285 E CA -0.115 56.304 56.400 0.031 0.000 0.961 285 E CB 0.212 29.931 29.700 0.032 0.000 1.030 285 E HN 0.236 nan 8.360 nan 0.000 0.483 286 N N 0.766 119.480 118.700 0.023 0.000 2.280 286 N HA 0.035 4.776 4.740 0.001 0.000 0.192 286 N C 0.119 175.641 175.510 0.019 0.000 1.109 286 N CA -0.053 53.008 53.050 0.019 0.000 0.855 286 N CB 0.459 38.957 38.487 0.017 0.000 0.974 286 N HN 0.173 nan 8.380 nan 0.000 0.482 287 L N 2.393 123.630 121.223 0.023 0.000 2.462 287 L HA 0.058 4.399 4.340 0.001 0.000 0.272 287 L C 0.620 177.503 176.870 0.022 0.000 1.166 287 L CA -0.066 54.789 54.840 0.025 0.000 0.880 287 L CB 0.392 42.468 42.059 0.028 0.000 1.142 287 L HN -0.060 nan 8.230 nan 0.000 0.473 288 K N 4.367 124.780 120.400 0.023 0.000 2.185 288 K HA 0.229 4.550 4.320 0.001 0.000 0.271 288 K C -0.281 176.336 176.600 0.028 0.000 1.013 288 K CA -0.233 56.067 56.287 0.020 0.000 0.943 288 K CB 1.363 33.871 32.500 0.014 0.000 0.998 288 K HN 0.687 nan 8.250 nan 0.000 0.468 289 S N 1.680 117.397 115.700 0.029 0.000 2.585 289 S HA 0.266 4.737 4.470 0.001 0.000 0.273 289 S C -0.506 174.126 174.600 0.052 0.000 1.339 289 S CA -0.692 57.532 58.200 0.039 0.000 1.028 289 S CB 0.513 63.739 63.200 0.043 0.000 0.906 289 S HN 0.369 nan 8.310 nan 0.000 0.528 290 V N 3.135 123.094 119.914 0.075 0.000 2.547 290 V HA 0.514 4.635 4.120 0.001 0.000 0.299 290 V C 0.051 176.236 176.094 0.153 0.000 1.040 290 V CA -0.852 61.525 62.300 0.127 0.000 0.913 290 V CB 1.195 33.132 31.823 0.189 0.000 0.992 290 V HN 1.023 nan 8.190 nan 0.000 0.449 291 C N 5.781 125.182 119.300 0.168 0.000 2.345 291 C HA 0.702 5.163 4.460 0.001 0.000 0.323 291 C C -0.706 174.433 174.990 0.249 0.000 1.276 291 C CA -0.697 58.421 59.018 0.166 0.000 1.543 291 C CB -0.159 27.626 27.740 0.076 0.000 2.211 291 C HN 0.679 nan 8.230 nan 0.000 0.493 292 F N 4.291 124.261 119.950 0.032 0.000 2.391 292 F HA 0.388 4.916 4.527 0.002 0.000 0.359 292 F C 0.970 176.787 175.800 0.030 0.000 1.122 292 F CA 0.288 58.313 58.000 0.042 0.000 1.120 292 F CB 1.549 40.546 39.000 -0.004 0.000 1.142 292 F HN 0.669 nan 8.300 nan 0.000 0.483 293 S N 2.140 117.902 115.700 0.104 0.000 2.474 293 S HA 0.177 4.648 4.470 0.001 0.000 0.276 293 S C 0.850 175.523 174.600 0.121 0.000 1.227 293 S CA -0.441 57.807 58.200 0.080 0.000 1.050 293 S CB 0.542 63.751 63.200 0.014 0.000 0.939 293 S HN 0.623 nan 8.310 nan 0.000 0.490 294 S N 4.696 120.502 115.700 0.177 0.000 2.575 294 S HA 0.111 4.582 4.470 0.001 0.000 0.215 294 S C 1.700 176.432 174.600 0.219 0.000 0.966 294 S CA -0.319 58.041 58.200 0.266 0.000 0.911 294 S CB -0.023 63.477 63.200 0.500 0.000 0.780 294 S HN 0.781 nan 8.310 nan 0.000 0.514 295 K N 2.420 122.905 120.400 0.141 0.000 2.049 295 K HA -0.281 4.039 4.320 0.001 0.000 0.219 295 K C 2.113 178.773 176.600 0.100 0.000 1.056 295 K CA 1.770 58.119 56.287 0.104 0.000 0.946 295 K CB -0.219 32.313 32.500 0.053 0.000 0.723 295 K HN 0.239 nan 8.250 nan 0.000 0.453 296 K N 0.507 120.947 120.400 0.067 0.000 2.059 296 K HA -0.219 4.102 4.320 0.001 0.000 0.212 296 K C 2.228 178.947 176.600 0.198 0.000 1.050 296 K CA 1.738 58.059 56.287 0.056 0.000 0.927 296 K CB -0.219 32.224 32.500 -0.094 0.000 0.714 296 K HN 0.131 nan 8.250 nan 0.000 0.447 297 L N 0.919 122.308 121.223 0.276 0.000 2.056 297 L HA -0.138 4.203 4.340 0.001 0.000 0.207 297 L C 2.292 179.265 176.870 0.172 0.000 1.078 297 L CA 2.349 57.365 54.840 0.294 0.000 0.749 297 L CB -0.648 41.534 42.059 0.205 0.000 0.901 297 L HN 0.438 nan 8.230 nan 0.000 0.433 298 T N -5.320 109.325 114.554 0.152 0.000 3.055 298 T HA -0.068 4.283 4.350 0.001 0.000 0.265 298 T C 1.489 176.241 174.700 0.088 0.000 1.111 298 T CA 0.775 62.932 62.100 0.095 0.000 1.118 298 T CB -0.485 68.450 68.868 0.113 0.000 0.909 298 T HN 0.192 nan 8.240 nan 0.000 0.501 299 D N 1.359 121.825 120.400 0.110 0.000 2.351 299 D HA 0.056 4.697 4.640 0.001 0.000 0.216 299 D C 1.460 177.829 176.300 0.116 0.000 0.968 299 D CA 0.584 54.642 54.000 0.096 0.000 0.899 299 D CB -0.155 40.698 40.800 0.089 0.000 0.907 299 D HN 0.466 nan 8.370 nan 0.000 0.514 300 L N -2.287 119.032 121.223 0.159 0.000 2.616 300 L HA 0.372 4.712 4.340 0.001 0.000 0.229 300 L C 1.700 178.693 176.870 0.205 0.000 1.110 300 L CA 0.333 55.297 54.840 0.206 0.000 0.884 300 L CB 0.536 42.786 42.059 0.319 0.000 1.115 300 L HN 0.090 nan 8.230 nan 0.000 0.481 301 G N -0.178 108.682 108.800 0.100 0.000 2.284 301 G HA2 -0.284 3.677 3.960 0.001 0.000 0.201 301 G HA3 -0.284 3.677 3.960 0.001 0.000 0.201 301 G C 0.198 175.004 174.900 -0.156 0.000 0.998 301 G CA -0.444 44.674 45.100 0.030 0.000 0.651 301 G HN 0.095 nan 8.290 nan 0.000 0.489 302 F N 2.650 122.273 119.950 -0.545 0.000 2.629 302 F HA 0.498 5.026 4.527 0.001 0.000 0.377 302 F C 0.513 176.022 175.800 -0.485 0.000 1.101 302 F CA 0.525 58.042 58.000 -0.805 0.000 1.301 302 F CB 0.553 38.993 39.000 -0.933 0.000 1.062 302 F HN 0.200 nan 8.300 nan 0.000 0.583 303 E N 4.867 124.364 120.200 -1.171 0.000 2.210 303 E HA 0.276 4.626 4.350 0.001 0.000 0.266 303 E C -1.387 174.626 176.600 -0.978 0.000 0.883 303 E CA -0.817 55.103 56.400 -0.799 0.000 0.761 303 E CB 1.181 30.619 29.700 -0.437 0.000 1.156 303 E HN 0.370 nan 8.360 nan 0.000 0.412 304 F N 2.942 122.720 119.950 -0.287 0.000 2.466 304 F HA 0.157 4.684 4.527 0.002 0.000 0.363 304 F C 1.390 177.137 175.800 -0.088 0.000 1.109 304 F CA -0.280 57.678 58.000 -0.070 0.000 1.161 304 F CB 0.666 39.738 39.000 0.120 0.000 1.117 304 F HN 0.241 nan 8.300 nan 0.000 0.539 305 K N 3.570 123.994 120.400 0.041 0.000 2.404 305 K HA 0.111 4.431 4.320 0.001 0.000 0.194 305 K C -0.720 175.683 176.600 -0.329 0.000 1.023 305 K CA 0.259 56.422 56.287 -0.208 0.000 1.094 305 K CB 0.100 32.361 32.500 -0.399 0.000 0.841 305 K HN 0.497 nan 8.250 nan 0.000 0.523 306 Y N -0.456 119.893 120.300 0.080 0.000 2.545 306 Y HA 0.192 4.743 4.550 0.001 0.000 0.348 306 Y C 0.561 176.530 175.900 0.116 0.000 1.002 306 Y CA -1.086 57.018 58.100 0.006 0.000 1.039 306 Y CB 1.700 40.039 38.460 -0.201 0.000 1.271 306 Y HN -0.156 nan 8.280 nan 0.000 0.467 307 S N 0.532 116.358 115.700 0.210 0.000 2.718 307 S HA 0.354 4.824 4.470 0.001 0.000 0.300 307 S C 0.552 175.007 174.600 -0.241 0.000 1.117 307 S CA -0.764 57.479 58.200 0.071 0.000 1.002 307 S CB 1.343 64.610 63.200 0.112 0.000 1.092 307 S HN 0.735 nan 8.310 nan 0.000 0.542 308 L N 0.866 121.720 121.223 -0.616 0.000 2.081 308 L HA -0.124 4.217 4.340 0.001 0.000 0.212 308 L C 2.239 179.071 176.870 -0.062 0.000 1.080 308 L CA 2.062 56.682 54.840 -0.367 0.000 0.754 308 L CB -0.816 41.050 42.059 -0.322 0.000 0.893 308 L HN 0.822 nan 8.230 nan 0.000 0.433 309 E N -0.524 119.660 120.200 -0.027 0.000 2.047 309 E HA -0.175 4.176 4.350 0.001 0.000 0.191 309 E C 1.919 178.587 176.600 0.113 0.000 0.987 309 E CA 1.247 57.667 56.400 0.033 0.000 0.799 309 E CB -0.363 29.345 29.700 0.012 0.000 0.752 309 E HN 0.472 nan 8.360 nan 0.000 0.449 310 D N 0.234 120.708 120.400 0.124 0.000 2.106 310 D HA -0.200 4.441 4.640 0.001 0.000 0.191 310 D C 1.945 178.375 176.300 0.218 0.000 0.997 310 D CA 1.219 55.331 54.000 0.188 0.000 0.834 310 D CB -0.309 40.643 40.800 0.254 0.000 0.956 310 D HN 0.170 nan 8.370 nan 0.000 0.448 311 M N -0.399 119.334 119.600 0.221 0.000 2.255 311 M HA -0.232 4.249 4.480 0.001 0.000 0.260 311 M C 2.299 178.564 176.300 -0.058 0.000 1.069 311 M CA 1.660 56.993 55.300 0.054 0.000 1.089 311 M CB -0.550 32.034 32.600 -0.026 0.000 1.269 311 M HN -0.019 nan 8.290 nan 0.000 0.434 312 F N 0.208 120.123 119.950 -0.057 0.000 2.234 312 F HA -0.167 4.361 4.527 0.001 0.000 0.299 312 F C 2.972 178.821 175.800 0.081 0.000 1.087 312 F CA 1.729 59.713 58.000 -0.027 0.000 1.340 312 F CB -1.274 37.696 39.000 -0.050 0.000 1.031 312 F HN 0.350 nan 8.300 nan 0.000 0.500 313 T N -2.503 112.219 114.554 0.279 0.000 2.867 313 T HA -0.053 4.298 4.350 0.001 0.000 0.268 313 T C 2.353 177.149 174.700 0.160 0.000 1.057 313 T CA 1.238 63.501 62.100 0.271 0.000 1.136 313 T CB -1.009 67.982 68.868 0.205 0.000 0.874 313 T HN 0.269 nan 8.240 nan 0.000 0.466 314 G N 0.779 109.637 108.800 0.097 0.000 2.422 314 G HA2 0.171 4.132 3.960 0.001 0.000 0.218 314 G HA3 0.171 4.132 3.960 0.001 0.000 0.218 314 G C 1.816 176.706 174.900 -0.017 0.000 1.140 314 G CA 0.725 45.845 45.100 0.033 0.000 0.775 314 G HN 0.741 nan 8.290 nan 0.000 0.545 315 A N 0.171 122.965 122.820 -0.043 0.000 1.843 315 A HA 0.198 4.518 4.320 0.001 0.000 0.213 315 A C 2.578 180.159 177.584 -0.005 0.000 1.202 315 A CA 1.559 53.578 52.037 -0.029 0.000 0.607 315 A CB -0.717 18.155 19.000 -0.213 0.000 0.847 315 A HN 0.186 nan 8.150 nan 0.000 0.445 316 V N 0.963 120.856 119.914 -0.035 0.000 2.255 316 V HA -0.289 3.832 4.120 0.001 0.000 0.247 316 V C 2.270 178.360 176.094 -0.007 0.000 1.051 316 V CA 2.479 64.732 62.300 -0.079 0.000 1.018 316 V CB -1.011 30.646 31.823 -0.278 0.000 0.641 316 V HN 0.503 nan 8.190 nan 0.000 0.445 317 D N 0.040 120.466 120.400 0.044 0.000 2.133 317 D HA -0.178 4.463 4.640 0.001 0.000 0.192 317 D C 2.274 178.556 176.300 -0.030 0.000 1.001 317 D CA 2.200 56.221 54.000 0.036 0.000 0.844 317 D CB -0.507 40.328 40.800 0.057 0.000 0.944 317 D HN 0.452 nan 8.370 nan 0.000 0.447 318 T N -0.305 114.192 114.554 -0.095 0.000 2.857 318 T HA -0.094 4.257 4.350 0.001 0.000 0.266 318 T C 2.277 176.858 174.700 -0.198 0.000 1.048 318 T CA 0.761 62.703 62.100 -0.262 0.000 1.139 318 T CB -0.526 67.949 68.868 -0.655 0.000 0.874 318 T HN 0.220 nan 8.240 nan 0.000 0.455 319 C N 1.621 120.909 119.300 -0.020 0.000 2.413 319 C HA -0.048 4.413 4.460 0.001 0.000 0.277 319 C C 2.940 177.945 174.990 0.025 0.000 1.228 319 C CA 0.455 59.520 59.018 0.077 0.000 1.731 319 C CB -0.908 26.879 27.740 0.080 0.000 2.042 319 C HN 0.531 nan 8.230 nan 0.000 0.468 320 R N 1.085 121.592 120.500 0.012 0.000 2.097 320 R HA -0.193 4.148 4.340 0.001 0.000 0.236 320 R C 2.411 178.714 176.300 0.006 0.000 1.135 320 R CA 1.878 57.990 56.100 0.020 0.000 0.934 320 R CB -1.041 29.276 30.300 0.029 0.000 0.846 320 R HN 0.572 nan 8.270 nan 0.000 0.431 321 A N 1.610 124.422 122.820 -0.014 0.000 1.917 321 A HA -0.199 4.122 4.320 0.001 0.000 0.219 321 A C 1.831 179.402 177.584 -0.021 0.000 1.182 321 A CA 1.626 53.648 52.037 -0.024 0.000 0.633 321 A CB -0.293 18.678 19.000 -0.049 0.000 0.819 321 A HN 0.267 nan 8.150 nan 0.000 0.448 322 K N -1.586 118.800 120.400 -0.024 0.000 2.417 322 K HA 0.249 4.570 4.320 0.001 0.000 0.196 322 K C 0.880 177.492 176.600 0.021 0.000 1.023 322 K CA 0.440 56.724 56.287 -0.004 0.000 1.122 322 K CB -0.032 32.468 32.500 0.000 0.000 0.850 322 K HN 0.688 nan 8.250 nan 0.000 0.521 323 G N 1.522 110.334 108.800 0.020 0.000 2.160 323 G HA2 -0.270 3.690 3.960 0.001 0.000 0.251 323 G HA3 -0.270 3.690 3.960 0.001 0.000 0.251 323 G C 0.593 175.512 174.900 0.032 0.000 1.008 323 G CA 0.200 45.316 45.100 0.026 0.000 0.724 323 G HN 0.251 nan 8.290 nan 0.000 0.514 324 L N -1.209 120.038 121.223 0.040 0.000 2.130 324 L HA 0.408 4.748 4.340 0.001 0.000 0.200 324 L C 1.660 178.544 176.870 0.023 0.000 1.075 324 L CA 0.563 55.424 54.840 0.035 0.000 0.768 324 L CB -0.021 42.074 42.059 0.060 0.000 0.933 324 L HN 0.293 nan 8.230 nan 0.000 0.451 325 L N 1.010 122.248 121.223 0.025 0.000 2.307 325 L HA 0.426 4.766 4.340 0.001 0.000 0.284 325 L C -2.196 174.715 176.870 0.068 0.000 1.023 325 L CA -1.886 52.967 54.840 0.022 0.000 0.810 325 L CB 1.844 43.889 42.059 -0.024 0.000 1.231 325 L HN -0.160 nan 8.230 nan 0.000 0.423 326 P HA 0.067 nan 4.420 nan 0.000 0.267 326 P C -2.247 175.130 177.300 0.130 0.000 1.201 326 P CA -0.828 62.345 63.100 0.122 0.000 0.775 326 P CB -0.086 31.717 31.700 0.171 0.000 0.854 327 P HA -0.052 nan 4.420 nan 0.000 0.230 327 P C -0.275 176.861 177.300 -0.273 0.000 1.158 327 P CA 1.033 64.101 63.100 -0.052 0.000 0.769 327 P CB 0.094 31.767 31.700 -0.044 0.000 0.807 328 S N -3.691 111.844 115.700 -0.275 0.000 2.688 328 S HA 0.285 4.756 4.470 0.001 0.000 0.269 328 S C -1.025 173.480 174.600 -0.158 0.000 1.060 328 S CA -1.054 56.813 58.200 -0.555 0.000 0.844 328 S CB 0.595 63.586 63.200 -0.348 0.000 1.095 328 S HN 0.098 nan 8.310 nan 0.000 0.466 329 H N 0.000 119.092 119.070 0.036 0.000 2.539 329 H HA 0.000 4.556 4.556 0.001 0.000 0.296 329 H CA 0.000 56.100 56.048 0.086 0.000 1.023 329 H CB 0.000 29.849 29.762 0.144 0.000 1.292 329 H HN 0.000 nan 8.280 nan 0.000 0.496