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 2zw3_1_C DATA FIRST_RESID 2 DATA SEQUENCE DWGTLQTILG GVNKHSTSIG KIWLTVLFIF RIMILVVAAK EVWGDEQADF DATA SEQUENCE VcNTLQPGcK NVcYDHYFPI SHIRLWALQL IFVSTPALLV AMHVAYRRHE DATA SEQUENCE KKRKFIKGXX XXXXXXXXXX XXXKVRIEGS LWWTYTSSIF FRVIFEAAFM DATA SEQUENCE YVFYVMYDGF SMQRLVKcNA WPcPNTVDcF VSRPTEKTVF TVFMIAVSGI DATA SEQUENCE CILLNVTELC YLLIRY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.200 176.300 -0.167 0.000 2.045 2 D CA 0.000 53.718 54.000 -0.470 0.000 0.868 2 D CB 0.000 40.603 40.800 -0.328 0.000 0.688 3 W N 1.462 122.785 121.300 0.039 0.000 2.342 3 W HA 0.530 5.176 4.660 -0.023 0.000 0.310 3 W C 1.407 177.961 176.519 0.059 0.000 1.128 3 W CA -0.040 57.335 57.345 0.050 0.000 1.322 3 W CB 1.601 31.088 29.460 0.045 0.000 1.251 3 W HN 0.274 nan 8.180 nan 0.000 0.439 4 G N 0.732 109.723 108.800 0.318 0.000 2.611 4 G HA2 -0.400 3.547 3.960 -0.023 0.000 0.208 4 G HA3 -0.400 3.547 3.960 -0.023 0.000 0.208 4 G C 1.062 176.059 174.900 0.161 0.000 1.201 4 G CA 0.419 45.655 45.100 0.227 0.000 0.739 4 G HN 0.432 nan 8.290 nan 0.000 0.528 5 T N 1.030 115.657 114.554 0.122 0.000 2.881 5 T HA 0.133 4.469 4.350 -0.023 0.000 0.270 5 T C 2.426 177.172 174.700 0.077 0.000 1.068 5 T CA 1.930 64.079 62.100 0.082 0.000 1.131 5 T CB -0.219 68.678 68.868 0.049 0.000 0.871 5 T HN 0.386 nan 8.240 nan 0.000 0.479 6 L N -0.181 121.097 121.223 0.091 0.000 2.354 6 L HA 0.146 4.473 4.340 -0.023 0.000 0.212 6 L C 2.671 179.593 176.870 0.087 0.000 1.091 6 L CA 0.346 55.235 54.840 0.081 0.000 0.828 6 L CB -0.328 41.780 42.059 0.082 0.000 0.973 6 L HN 0.112 nan 8.230 nan 0.000 0.461 7 Q N -0.128 119.737 119.800 0.108 0.000 2.226 7 Q HA -0.119 4.207 4.340 -0.023 0.000 0.204 7 Q C 2.110 178.132 176.000 0.037 0.000 0.975 7 Q CA 1.692 57.543 55.803 0.080 0.000 0.866 7 Q CB -0.505 28.301 28.738 0.113 0.000 0.915 7 Q HN 0.370 nan 8.270 nan 0.000 0.440 8 T N -0.091 114.495 114.554 0.053 0.000 2.978 8 T HA 0.092 4.429 4.350 -0.023 0.000 0.262 8 T C 1.717 176.448 174.700 0.051 0.000 1.063 8 T CA 0.370 62.496 62.100 0.043 0.000 1.140 8 T CB -0.046 68.858 68.868 0.061 0.000 0.886 8 T HN 0.178 nan 8.240 nan 0.000 0.470 9 I N 0.832 121.435 120.570 0.055 0.000 2.264 9 I HA -0.139 4.018 4.170 -0.023 0.000 0.248 9 I C 2.022 178.175 176.117 0.059 0.000 1.111 9 I CA 1.403 62.736 61.300 0.055 0.000 1.382 9 I CB -0.222 37.808 38.000 0.051 0.000 1.060 9 I HN 0.221 nan 8.210 nan 0.000 0.418 10 L N -0.873 120.384 121.223 0.056 0.000 2.500 10 L HA 0.182 4.509 4.340 -0.023 0.000 0.219 10 L C 2.537 179.436 176.870 0.049 0.000 1.057 10 L CA 0.648 55.523 54.840 0.060 0.000 0.854 10 L CB -0.595 41.500 42.059 0.060 0.000 1.078 10 L HN 0.205 nan 8.230 nan 0.000 0.480 11 G N 0.207 109.019 108.800 0.020 0.000 2.414 11 G HA2 -0.163 3.783 3.960 -0.023 0.000 0.215 11 G HA3 -0.163 3.783 3.960 -0.023 0.000 0.215 11 G C 1.077 175.985 174.900 0.014 0.000 1.188 11 G CA 0.630 45.716 45.100 -0.024 0.000 0.783 11 G HN 0.405 nan 8.290 nan 0.000 0.537 12 G N 0.861 109.691 108.800 0.050 0.000 3.101 12 G HA2 0.439 4.386 3.960 -0.023 0.000 0.272 12 G HA3 0.439 4.386 3.960 -0.023 0.000 0.272 12 G C 0.306 175.291 174.900 0.141 0.000 0.801 12 G CA -0.322 44.846 45.100 0.113 0.000 1.978 12 G HN 0.301 nan 8.290 nan 0.000 0.591 13 V N 1.746 121.776 119.914 0.194 0.000 3.766 13 V HA 0.043 4.149 4.120 -0.023 0.000 0.286 13 V C 1.648 177.842 176.094 0.167 0.000 1.055 13 V CA -0.588 61.825 62.300 0.188 0.000 1.060 13 V CB 0.358 32.314 31.823 0.221 0.000 1.210 13 V HN 0.405 nan 8.190 nan 0.000 0.457 14 N N 1.020 119.805 118.700 0.142 0.000 2.028 14 N HA -0.001 4.725 4.740 -0.023 0.000 0.194 14 N C 0.788 176.316 175.510 0.030 0.000 1.050 14 N CA 2.093 55.194 53.050 0.085 0.000 0.848 14 N CB -0.350 38.187 38.487 0.084 0.000 1.038 14 N HN 0.832 nan 8.380 nan 0.000 0.423 15 K N 0.421 120.853 120.400 0.053 0.000 3.072 15 K HA 0.182 4.489 4.320 -0.023 0.000 0.216 15 K C -0.041 176.613 176.600 0.089 0.000 1.253 15 K CA -0.479 55.795 56.287 -0.022 0.000 0.891 15 K CB -1.326 31.182 32.500 0.013 0.000 1.224 15 K HN 0.561 nan 8.250 nan 0.000 0.570 16 H N -1.401 117.773 119.070 0.174 0.000 2.344 16 H HA 0.483 5.026 4.556 -0.023 0.000 0.307 16 H C 0.851 176.292 175.328 0.188 0.000 1.057 16 H CA 0.978 57.158 56.048 0.219 0.000 1.373 16 H CB 0.540 30.128 29.762 -0.290 0.000 1.421 16 H HN 0.812 nan 8.280 nan 0.000 0.532 17 S N 0.720 116.487 115.700 0.111 0.000 2.643 17 S HA 0.469 4.926 4.470 -0.023 0.000 0.270 17 S C -0.367 174.282 174.600 0.082 0.000 1.166 17 S CA -0.362 57.927 58.200 0.148 0.000 0.815 17 S CB 1.504 64.798 63.200 0.157 0.000 1.139 17 S HN 0.425 nan 8.310 nan 0.000 0.472 18 T N -1.246 113.372 114.554 0.107 0.000 3.250 18 T HA 0.719 5.056 4.350 -0.023 0.000 0.391 18 T C 0.350 175.118 174.700 0.113 0.000 1.502 18 T CA 0.509 62.657 62.100 0.080 0.000 1.320 18 T CB 0.072 68.978 68.868 0.064 0.000 1.102 18 T HN 1.480 nan 8.240 nan 0.000 0.610 19 S N 1.932 117.679 115.700 0.078 0.000 2.817 19 S HA 0.509 4.966 4.470 -0.023 0.000 0.262 19 S C 1.227 175.790 174.600 -0.061 0.000 1.051 19 S CA 0.006 58.233 58.200 0.046 0.000 1.185 19 S CB -0.337 62.843 63.200 -0.034 0.000 1.152 19 S HN 0.856 nan 8.310 nan 0.000 0.653 20 I N -0.028 120.512 120.570 -0.051 0.000 4.586 20 I HA -0.283 3.873 4.170 -0.023 0.000 0.195 20 I C 1.371 177.394 176.117 -0.157 0.000 1.533 20 I CA 0.768 61.997 61.300 -0.118 0.000 1.320 20 I CB -1.457 36.422 38.000 -0.200 0.000 2.386 20 I HN 0.406 nan 8.210 nan 0.000 0.279 21 G N 0.120 108.866 108.800 -0.089 0.000 3.324 21 G HA2 0.148 4.094 3.960 -0.023 0.000 0.251 21 G HA3 0.148 4.094 3.960 -0.023 0.000 0.251 21 G C 1.284 176.238 174.900 0.089 0.000 1.072 21 G CA -0.186 44.908 45.100 -0.011 0.000 0.787 21 G HN 0.142 nan 8.290 nan 0.000 0.537 22 K N 1.065 121.530 120.400 0.108 0.000 2.021 22 K HA 0.050 4.356 4.320 -0.023 0.000 0.205 22 K C 2.364 179.078 176.600 0.190 0.000 1.047 22 K CA 1.060 57.455 56.287 0.181 0.000 0.943 22 K CB -0.559 32.097 32.500 0.260 0.000 0.725 22 K HN 0.571 nan 8.250 nan 0.000 0.439 23 I N -3.068 117.615 120.570 0.188 0.000 2.339 23 I HA -0.017 4.140 4.170 -0.023 0.000 0.245 23 I C 2.220 178.472 176.117 0.225 0.000 1.096 23 I CA 0.514 61.925 61.300 0.185 0.000 1.408 23 I CB -0.758 37.342 38.000 0.167 0.000 1.092 23 I HN -0.074 nan 8.210 nan 0.000 0.423 24 W N 1.785 123.095 121.300 0.016 0.000 2.275 24 W HA -0.272 4.375 4.660 -0.022 0.000 0.321 24 W C 2.564 179.084 176.519 0.001 0.000 1.269 24 W CA 2.302 59.644 57.345 -0.005 0.000 1.274 24 W CB -0.699 28.745 29.460 -0.027 0.000 1.141 24 W HN 0.205 nan 8.180 nan 0.000 0.493 25 L N -0.793 120.564 121.223 0.223 0.000 2.083 25 L HA -0.216 4.110 4.340 -0.023 0.000 0.209 25 L C 2.231 179.175 176.870 0.123 0.000 1.083 25 L CA 2.006 56.924 54.840 0.130 0.000 0.752 25 L CB -0.664 41.455 42.059 0.100 0.000 0.899 25 L HN -0.146 nan 8.230 nan 0.000 0.433 26 T N -1.545 113.076 114.554 0.112 0.000 3.014 26 T HA -0.058 4.278 4.350 -0.023 0.000 0.263 26 T C 1.836 176.626 174.700 0.150 0.000 1.078 26 T CA 0.985 63.151 62.100 0.112 0.000 1.135 26 T CB 0.149 69.036 68.868 0.032 0.000 0.895 26 T HN 0.124 nan 8.240 nan 0.000 0.480 27 V N 1.863 121.832 119.914 0.091 0.000 2.407 27 V HA -0.115 3.991 4.120 -0.023 0.000 0.248 27 V C 2.414 178.542 176.094 0.056 0.000 1.055 27 V CA 1.411 63.743 62.300 0.053 0.000 1.049 27 V CB -0.583 31.222 31.823 -0.031 0.000 0.662 27 V HN 0.459 nan 8.190 nan 0.000 0.455 28 L N -1.419 119.803 121.223 -0.002 0.000 2.005 28 L HA -0.159 4.167 4.340 -0.023 0.000 0.207 28 L C 2.399 179.364 176.870 0.159 0.000 1.072 28 L CA 1.962 56.798 54.840 -0.007 0.000 0.744 28 L CB -0.740 41.242 42.059 -0.127 0.000 0.895 28 L HN 0.322 nan 8.230 nan 0.000 0.433 29 F N 1.061 121.030 119.950 0.031 0.000 2.111 29 F HA -0.345 4.168 4.527 -0.022 0.000 0.300 29 F C 2.318 178.156 175.800 0.064 0.000 1.088 29 F CA 1.825 59.853 58.000 0.047 0.000 1.243 29 F CB -0.092 38.931 39.000 0.037 0.000 0.996 29 F HN -0.063 nan 8.300 nan 0.000 0.483 30 I N -1.092 119.665 120.570 0.311 0.000 2.133 30 I HA -0.288 3.868 4.170 -0.023 0.000 0.238 30 I C 2.325 178.504 176.117 0.103 0.000 1.074 30 I CA 1.569 62.986 61.300 0.194 0.000 1.342 30 I CB -0.823 37.285 38.000 0.179 0.000 1.053 30 I HN 0.199 nan 8.210 nan 0.000 0.404 31 F N 2.084 122.015 119.950 -0.031 0.000 2.085 31 F HA -0.370 4.144 4.527 -0.022 0.000 0.299 31 F C 2.775 178.504 175.800 -0.118 0.000 1.096 31 F CA 2.119 60.072 58.000 -0.078 0.000 1.227 31 F CB -0.299 38.635 39.000 -0.109 0.000 0.983 31 F HN -0.117 nan 8.300 nan 0.000 0.482 32 R N 0.178 120.771 120.500 0.155 0.000 2.152 32 R HA -0.143 4.184 4.340 -0.023 0.000 0.232 32 R C 2.144 178.316 176.300 -0.214 0.000 1.117 32 R CA 1.659 57.733 56.100 -0.044 0.000 0.981 32 R CB -0.457 29.819 30.300 -0.041 0.000 0.870 32 R HN 0.522 nan 8.270 nan 0.000 0.451 33 I N 0.158 120.609 120.570 -0.198 0.000 3.251 33 I HA -0.115 4.041 4.170 -0.023 0.000 0.277 33 I C 1.556 177.591 176.117 -0.138 0.000 1.268 33 I CA 0.330 61.529 61.300 -0.168 0.000 1.449 33 I CB 0.252 38.174 38.000 -0.130 0.000 1.083 33 I HN 0.188 nan 8.210 nan 0.000 0.464 34 M N -0.418 119.067 119.600 -0.192 0.000 2.216 34 M HA -0.030 4.436 4.480 -0.023 0.000 0.264 34 M C 2.278 178.417 176.300 -0.268 0.000 1.080 34 M CA 1.515 56.693 55.300 -0.204 0.000 1.153 34 M CB -0.906 31.555 32.600 -0.233 0.000 1.356 34 M HN 0.236 nan 8.290 nan 0.000 0.432 35 I N -0.001 120.304 120.570 -0.443 0.000 2.226 35 I HA -0.302 3.854 4.170 -0.023 0.000 0.245 35 I C 2.236 178.199 176.117 -0.257 0.000 1.100 35 I CA 1.226 62.248 61.300 -0.462 0.000 1.374 35 I CB -0.006 37.607 38.000 -0.645 0.000 1.057 35 I HN 0.218 nan 8.210 nan 0.000 0.413 36 L N -0.112 120.985 121.223 -0.210 0.000 2.109 36 L HA -0.097 4.229 4.340 -0.023 0.000 0.207 36 L C 2.144 179.017 176.870 0.004 0.000 1.086 36 L CA 0.914 55.702 54.840 -0.088 0.000 0.760 36 L CB -0.014 41.981 42.059 -0.106 0.000 0.910 36 L HN 0.074 nan 8.230 nan 0.000 0.437 37 V N -0.720 119.181 119.914 -0.021 0.000 3.592 37 V HA -0.077 4.030 4.120 -0.023 0.000 0.272 37 V C 1.721 177.842 176.094 0.045 0.000 1.228 37 V CA 0.706 63.019 62.300 0.022 0.000 1.173 37 V CB 0.503 32.337 31.823 0.018 0.000 0.873 37 V HN 0.326 nan 8.190 nan 0.000 0.476 38 V N -0.775 119.175 119.914 0.059 0.000 2.721 38 V HA 0.151 4.258 4.120 -0.023 0.000 0.236 38 V C 2.456 178.685 176.094 0.226 0.000 1.116 38 V CA 1.321 63.693 62.300 0.120 0.000 1.148 38 V CB -0.004 31.877 31.823 0.096 0.000 0.886 38 V HN 0.509 nan 8.190 nan 0.000 0.490 39 A N 0.756 123.808 122.820 0.387 0.000 1.863 39 A HA -0.323 3.984 4.320 -0.023 0.000 0.218 39 A C 2.369 180.191 177.584 0.397 0.000 1.233 39 A CA 3.297 55.614 52.037 0.467 0.000 0.655 39 A CB -1.377 18.029 19.000 0.678 0.000 0.839 39 A HN 0.709 nan 8.150 nan 0.000 0.454 40 A N -0.343 122.667 122.820 0.316 0.000 1.859 40 A HA -0.273 4.034 4.320 -0.023 0.000 0.218 40 A C 1.975 179.713 177.584 0.258 0.000 1.242 40 A CA 2.459 54.658 52.037 0.271 0.000 0.661 40 A CB -0.688 18.390 19.000 0.129 0.000 0.842 40 A HN 0.511 nan 8.150 nan 0.000 0.455 41 K N -0.337 120.159 120.400 0.160 0.000 2.360 41 K HA -0.124 4.183 4.320 -0.023 0.000 0.201 41 K C 1.675 178.334 176.600 0.099 0.000 1.046 41 K CA 1.563 57.920 56.287 0.116 0.000 0.945 41 K CB -0.114 32.436 32.500 0.084 0.000 0.750 41 K HN 0.739 nan 8.250 nan 0.000 0.464 42 E N 0.418 120.682 120.200 0.107 0.000 2.121 42 E HA -0.078 4.258 4.350 -0.023 0.000 0.194 42 E C 1.707 178.293 176.600 -0.023 0.000 0.940 42 E CA 0.468 56.889 56.400 0.035 0.000 0.884 42 E CB 0.410 30.119 29.700 0.016 0.000 0.874 42 E HN 0.038 nan 8.360 nan 0.000 0.471 43 V N -1.411 118.471 119.914 -0.053 0.000 3.506 43 V HA 0.115 4.222 4.120 -0.023 0.000 0.263 43 V C 1.016 176.860 176.094 -0.416 0.000 1.203 43 V CA 0.446 62.557 62.300 -0.315 0.000 1.133 43 V CB -0.514 30.967 31.823 -0.571 0.000 0.802 43 V HN 0.345 nan 8.190 nan 0.000 0.459 44 W N 1.234 122.538 121.300 0.007 0.000 2.872 44 W HA 0.489 5.135 4.660 -0.022 0.000 0.266 44 W C 2.495 179.032 176.519 0.030 0.000 1.276 44 W CA 0.468 57.839 57.345 0.044 0.000 1.471 44 W CB -0.646 28.865 29.460 0.086 0.000 1.071 44 W HN 0.242 nan 8.180 nan 0.000 0.619 45 G N 1.339 110.236 108.800 0.162 0.000 2.606 45 G HA2 -0.391 3.555 3.960 -0.023 0.000 0.221 45 G HA3 -0.391 3.555 3.960 -0.023 0.000 0.221 45 G C 0.866 175.782 174.900 0.027 0.000 1.152 45 G CA 2.005 47.150 45.100 0.075 0.000 0.765 45 G HN 0.235 nan 8.290 nan 0.000 0.595 46 D N 0.456 120.851 120.400 -0.009 0.000 2.264 46 D HA -0.005 4.621 4.640 -0.023 0.000 0.208 46 D C 2.448 178.742 176.300 -0.008 0.000 0.966 46 D CA 1.090 55.071 54.000 -0.032 0.000 0.864 46 D CB -0.156 40.599 40.800 -0.074 0.000 0.933 46 D HN 0.749 nan 8.370 nan 0.000 0.499 47 E N 0.886 121.110 120.200 0.041 0.000 2.095 47 E HA -0.440 3.896 4.350 -0.023 0.000 0.212 47 E C 1.988 178.589 176.600 0.001 0.000 1.044 47 E CA 1.534 58.012 56.400 0.131 0.000 0.857 47 E CB -0.315 29.649 29.700 0.440 0.000 0.764 47 E HN 0.302 nan 8.360 nan 0.000 0.462 48 Q N 1.096 120.761 119.800 -0.224 0.000 2.089 48 Q HA 0.036 4.363 4.340 -0.023 0.000 0.195 48 Q C 2.127 178.040 176.000 -0.144 0.000 0.963 48 Q CA 1.625 57.140 55.803 -0.480 0.000 0.834 48 Q CB -0.326 28.011 28.738 -0.669 0.000 0.906 48 Q HN 0.393 nan 8.270 nan 0.000 0.452 49 A N 1.154 123.919 122.820 -0.091 0.000 1.862 49 A HA -0.248 4.059 4.320 -0.023 0.000 0.214 49 A C 1.554 179.137 177.584 -0.001 0.000 1.228 49 A CA 2.135 54.146 52.037 -0.042 0.000 0.665 49 A CB -1.330 17.647 19.000 -0.037 0.000 0.845 49 A HN 0.533 nan 8.150 nan 0.000 0.459 50 D N -1.308 119.096 120.400 0.006 0.000 2.348 50 D HA 0.129 4.756 4.640 -0.023 0.000 0.248 50 D C -0.248 176.093 176.300 0.068 0.000 1.142 50 D CA 0.080 54.086 54.000 0.011 0.000 0.904 50 D CB -0.522 40.268 40.800 -0.017 0.000 0.901 50 D HN 0.276 nan 8.370 nan 0.000 0.523 51 F N 1.877 121.788 119.950 -0.065 0.000 2.439 51 F HA 0.177 4.691 4.527 -0.022 0.000 0.356 51 F C 0.064 175.848 175.800 -0.027 0.000 1.161 51 F CA -1.182 56.790 58.000 -0.047 0.000 1.151 51 F CB 0.257 39.230 39.000 -0.046 0.000 1.222 51 F HN -0.229 nan 8.300 nan 0.000 0.558 52 V N 3.973 123.696 119.914 -0.317 0.000 2.350 52 V HA 0.412 4.518 4.120 -0.023 0.000 0.276 52 V C -0.246 175.652 176.094 -0.327 0.000 1.028 52 V CA -1.002 61.141 62.300 -0.261 0.000 0.860 52 V CB 0.247 31.976 31.823 -0.156 0.000 0.990 52 V HN 0.766 nan 8.190 nan 0.000 0.453 53 c N 5.218 123.645 118.600 -0.288 0.000 2.273 53 c HA 0.390 4.947 4.570 -0.023 0.000 0.328 53 c C 0.962 174.987 174.090 -0.108 0.000 1.275 53 c CA -0.380 55.820 56.329 -0.215 0.000 1.704 53 c CB 0.246 42.638 42.510 -0.197 0.000 2.326 53 c HN 0.953 nan 8.230 nan 0.000 0.517 54 N N 2.826 121.496 118.700 -0.050 0.000 2.819 54 N HA 0.095 4.821 4.740 -0.023 0.000 0.284 54 N C -0.209 175.268 175.510 -0.054 0.000 1.196 54 N CA 0.577 53.601 53.050 -0.042 0.000 1.114 54 N CB 0.024 38.513 38.487 0.004 0.000 1.437 54 N HN 0.879 nan 8.380 nan 0.000 0.518 55 T N 0.631 115.144 114.554 -0.067 0.000 2.840 55 T HA 0.356 4.692 4.350 -0.023 0.000 0.317 55 T C 0.113 174.772 174.700 -0.069 0.000 1.401 55 T CA -0.579 61.480 62.100 -0.068 0.000 1.028 55 T CB 0.389 69.210 68.868 -0.079 0.000 1.317 55 T HN -0.007 nan 8.240 nan 0.000 0.495 56 L N 1.766 122.950 121.223 -0.066 0.000 2.640 56 L HA 0.425 4.751 4.340 -0.023 0.000 0.230 56 L C 1.078 177.906 176.870 -0.071 0.000 1.123 56 L CA 0.197 54.999 54.840 -0.062 0.000 0.900 56 L CB -0.466 41.561 42.059 -0.053 0.000 1.146 56 L HN 0.597 nan 8.230 nan 0.000 0.484 57 Q N 1.268 121.016 119.800 -0.087 0.000 2.324 57 Q HA 0.149 4.476 4.340 -0.023 0.000 0.257 57 Q C -1.690 174.237 176.000 -0.122 0.000 1.080 57 Q CA -1.454 54.282 55.803 -0.112 0.000 0.907 57 Q CB 0.867 29.520 28.738 -0.142 0.000 1.274 57 Q HN -0.018 nan 8.270 nan 0.000 0.434 58 P HA -0.277 nan 4.420 nan 0.000 0.212 58 P C 0.926 178.164 177.300 -0.104 0.000 1.128 58 P CA 2.377 65.424 63.100 -0.089 0.000 0.961 58 P CB -0.108 31.547 31.700 -0.074 0.000 0.782 59 G N -1.136 107.566 108.800 -0.163 0.000 2.556 59 G HA2 -0.406 3.540 3.960 -0.023 0.000 0.220 59 G HA3 -0.406 3.540 3.960 -0.023 0.000 0.220 59 G C 1.811 176.645 174.900 -0.110 0.000 1.156 59 G CA 1.306 46.309 45.100 -0.160 0.000 0.766 59 G HN 0.409 nan 8.290 nan 0.000 0.583 60 c N 0.578 119.087 118.600 -0.151 0.000 2.284 60 c HA -0.235 4.321 4.570 -0.023 0.000 0.269 60 c C 2.862 176.950 174.090 -0.003 0.000 1.133 60 c CA 2.363 58.634 56.329 -0.097 0.000 1.794 60 c CB -0.821 41.621 42.510 -0.114 0.000 1.976 60 c HN 0.574 nan 8.230 nan 0.000 0.424 61 K N 0.182 120.587 120.400 0.008 0.000 2.044 61 K HA -0.212 4.094 4.320 -0.023 0.000 0.210 61 K C 1.702 178.413 176.600 0.186 0.000 1.049 61 K CA 2.496 58.834 56.287 0.086 0.000 0.927 61 K CB -0.705 31.820 32.500 0.043 0.000 0.713 61 K HN 0.564 nan 8.250 nan 0.000 0.443 62 N N 0.667 119.436 118.700 0.115 0.000 2.084 62 N HA -0.134 4.593 4.740 -0.023 0.000 0.190 62 N C 1.865 177.479 175.510 0.173 0.000 1.030 62 N CA 1.571 54.696 53.050 0.125 0.000 0.849 62 N CB -0.425 38.105 38.487 0.073 0.000 1.012 62 N HN 0.059 nan 8.380 nan 0.000 0.423 63 V N -0.109 119.892 119.914 0.146 0.000 2.427 63 V HA -0.200 3.907 4.120 -0.023 0.000 0.248 63 V C 2.384 178.614 176.094 0.226 0.000 1.051 63 V CA 1.081 63.483 62.300 0.170 0.000 1.048 63 V CB -0.753 31.149 31.823 0.131 0.000 0.666 63 V HN 0.364 nan 8.190 nan 0.000 0.456 64 c N -0.955 117.779 118.600 0.224 0.000 2.446 64 c HA -0.087 4.469 4.570 -0.023 0.000 0.279 64 c C 2.589 176.869 174.090 0.316 0.000 1.366 64 c CA 0.749 57.239 56.329 0.269 0.000 1.763 64 c CB -0.967 41.669 42.510 0.209 0.000 1.929 64 c HN 0.700 nan 8.230 nan 0.000 0.509 65 Y N 1.753 122.113 120.300 0.101 0.000 2.153 65 Y HA -0.121 4.416 4.550 -0.021 0.000 0.289 65 Y C 2.354 178.228 175.900 -0.043 0.000 1.127 65 Y CA 2.141 60.006 58.100 -0.392 0.000 1.131 65 Y CB -0.470 37.704 38.460 -0.478 0.000 0.995 65 Y HN 0.238 nan 8.280 nan 0.000 0.505 66 D N -0.461 120.080 120.400 0.234 0.000 2.095 66 D HA -0.303 4.324 4.640 -0.023 0.000 0.192 66 D C 1.946 178.355 176.300 0.181 0.000 0.990 66 D CA 2.024 56.146 54.000 0.203 0.000 0.836 66 D CB -0.727 40.199 40.800 0.210 0.000 0.979 66 D HN 0.475 nan 8.370 nan 0.000 0.447 67 H N -1.300 117.857 119.070 0.145 0.000 2.520 67 H HA -0.176 4.366 4.556 -0.023 0.000 0.295 67 H C 1.063 176.474 175.328 0.138 0.000 1.096 67 H CA 1.575 57.711 56.048 0.146 0.000 1.249 67 H CB -0.300 29.603 29.762 0.236 0.000 1.365 67 H HN 0.346 nan 8.280 nan 0.000 0.556 68 Y N -2.733 117.557 120.300 -0.016 0.000 2.430 68 Y HA 0.180 4.717 4.550 -0.020 0.000 0.254 68 Y C -0.124 175.915 175.900 0.231 0.000 1.088 68 Y CA -0.402 57.713 58.100 0.025 0.000 1.267 68 Y CB 0.921 39.456 38.460 0.125 0.000 1.204 68 Y HN -0.016 nan 8.280 nan 0.000 0.515 69 F N 0.353 120.100 119.950 -0.338 0.000 2.710 69 F HA 0.379 4.894 4.527 -0.019 0.000 0.345 69 F C -2.221 173.448 175.800 -0.218 0.000 1.362 69 F CA -3.385 54.395 58.000 -0.367 0.000 1.175 69 F CB 0.722 39.064 39.000 -1.096 0.000 1.561 69 F HN -0.110 nan 8.300 nan 0.000 0.593 70 P HA -0.001 nan 4.420 nan 0.000 0.213 70 P C 0.091 177.374 177.300 -0.027 0.000 1.170 70 P CA 1.439 64.505 63.100 -0.057 0.000 0.889 70 P CB 0.635 32.224 31.700 -0.185 0.000 0.782 71 I N -0.420 120.115 120.570 -0.058 0.000 2.428 71 I HA 0.185 4.342 4.170 -0.023 0.000 0.279 71 I C 0.435 176.499 176.117 -0.087 0.000 1.040 71 I CA -0.847 60.394 61.300 -0.098 0.000 1.171 71 I CB 0.901 38.762 38.000 -0.232 0.000 1.312 71 I HN -0.111 nan 8.210 nan 0.000 0.470 72 S N 3.870 119.545 115.700 -0.041 0.000 2.559 72 S HA -0.009 4.448 4.470 -0.023 0.000 0.282 72 S C 1.247 175.617 174.600 -0.384 0.000 1.336 72 S CA 0.113 58.253 58.200 -0.099 0.000 1.037 72 S CB 0.328 63.585 63.200 0.094 0.000 0.853 72 S HN 0.641 nan 8.310 nan 0.000 0.523 73 H N 0.938 119.463 119.070 -0.908 0.000 2.321 73 H HA -0.129 4.414 4.556 -0.022 0.000 0.295 73 H C 1.643 176.490 175.328 -0.801 0.000 1.102 73 H CA 1.720 57.149 56.048 -1.032 0.000 1.266 73 H CB -0.159 29.005 29.762 -0.997 0.000 1.363 73 H HN 0.480 nan 8.280 nan 0.000 0.492 74 I N 0.880 120.962 120.570 -0.813 0.000 2.916 74 I HA -0.130 4.027 4.170 -0.023 0.000 0.267 74 I C 1.993 178.001 176.117 -0.183 0.000 1.263 74 I CA 1.043 62.099 61.300 -0.406 0.000 1.471 74 I CB -0.342 37.298 38.000 -0.600 0.000 1.089 74 I HN 0.023 nan 8.210 nan 0.000 0.468 75 R N -1.252 119.103 120.500 -0.242 0.000 2.254 75 R HA 0.168 4.495 4.340 -0.023 0.000 0.195 75 R C 2.027 178.183 176.300 -0.241 0.000 0.957 75 R CA 0.297 56.291 56.100 -0.177 0.000 1.024 75 R CB 0.123 30.332 30.300 -0.151 0.000 0.952 75 R HN 0.274 nan 8.270 nan 0.000 0.484 76 L N -1.110 119.881 121.223 -0.386 0.000 2.022 76 L HA -0.097 4.230 4.340 -0.023 0.000 0.204 76 L C 1.634 178.452 176.870 -0.086 0.000 1.076 76 L CA 1.478 56.009 54.840 -0.514 0.000 0.749 76 L CB -0.472 40.875 42.059 -1.187 0.000 0.903 76 L HN 0.338 nan 8.230 nan 0.000 0.439 77 W N 0.031 121.454 121.300 0.205 0.000 2.274 77 W HA -0.372 4.274 4.660 -0.023 0.000 0.314 77 W C 2.618 179.143 176.519 0.010 0.000 1.254 77 W CA 0.700 58.101 57.345 0.095 0.000 1.265 77 W CB -0.476 28.970 29.460 -0.023 0.000 1.141 77 W HN 0.282 nan 8.180 nan 0.000 0.505 78 A N 0.112 123.040 122.820 0.179 0.000 1.845 78 A HA -0.182 4.125 4.320 -0.023 0.000 0.215 78 A C 1.888 179.521 177.584 0.083 0.000 1.195 78 A CA 1.650 53.732 52.037 0.075 0.000 0.616 78 A CB -1.153 17.848 19.000 0.003 0.000 0.832 78 A HN 0.287 nan 8.150 nan 0.000 0.443 79 L N -0.817 120.423 121.223 0.029 0.000 2.043 79 L HA -0.300 4.026 4.340 -0.023 0.000 0.212 79 L C 2.894 179.988 176.870 0.373 0.000 1.075 79 L CA 1.986 56.872 54.840 0.078 0.000 0.752 79 L CB -0.469 41.452 42.059 -0.231 0.000 0.891 79 L HN 0.611 nan 8.230 nan 0.000 0.432 80 Q N -0.083 119.990 119.800 0.455 0.000 1.985 80 Q HA -0.247 4.080 4.340 -0.023 0.000 0.207 80 Q C 2.267 178.434 176.000 0.279 0.000 0.996 80 Q CA 1.797 57.955 55.803 0.591 0.000 0.851 80 Q CB -0.146 28.950 28.738 0.597 0.000 0.921 80 Q HN 0.377 nan 8.270 nan 0.000 0.418 81 L N 0.499 121.823 121.223 0.169 0.000 2.261 81 L HA -0.200 4.126 4.340 -0.023 0.000 0.216 81 L C 2.254 179.172 176.870 0.080 0.000 1.114 81 L CA 1.218 56.060 54.840 0.004 0.000 0.777 81 L CB -0.704 41.282 42.059 -0.122 0.000 0.910 81 L HN 0.450 nan 8.230 nan 0.000 0.440 82 I N -1.404 119.259 120.570 0.154 0.000 2.162 82 I HA -0.276 3.881 4.170 -0.023 0.000 0.238 82 I C 2.405 178.631 176.117 0.181 0.000 1.076 82 I CA 1.102 62.499 61.300 0.161 0.000 1.353 82 I CB -0.296 37.801 38.000 0.161 0.000 1.063 82 I HN 0.000 nan 8.210 nan 0.000 0.408 83 F N 0.576 120.478 119.950 -0.079 0.000 2.075 83 F HA -0.192 4.321 4.527 -0.023 0.000 0.297 83 F C 2.476 178.252 175.800 -0.040 0.000 1.113 83 F CA 1.345 59.167 58.000 -0.297 0.000 1.218 83 F CB -1.037 37.458 39.000 -0.842 0.000 0.984 83 F HN -0.209 nan 8.300 nan 0.000 0.472 84 V N -1.196 118.860 119.914 0.235 0.000 2.867 84 V HA -0.249 3.857 4.120 -0.023 0.000 0.260 84 V C 2.412 178.715 176.094 0.350 0.000 1.099 84 V CA 1.846 64.318 62.300 0.286 0.000 1.122 84 V CB -0.732 31.222 31.823 0.218 0.000 0.708 84 V HN 0.381 nan 8.190 nan 0.000 0.490 85 S N -0.885 115.025 115.700 0.351 0.000 2.414 85 S HA -0.149 4.307 4.470 -0.023 0.000 0.227 85 S C 2.081 176.761 174.600 0.133 0.000 1.022 85 S CA 1.723 60.157 58.200 0.390 0.000 0.958 85 S CB -0.161 63.299 63.200 0.432 0.000 0.797 85 S HN 0.674 nan 8.310 nan 0.000 0.493 86 T N 2.848 117.443 114.554 0.069 0.000 2.674 86 T HA -0.029 4.307 4.350 -0.023 0.000 0.265 86 T C -0.734 173.965 174.700 -0.002 0.000 1.039 86 T CA 1.617 63.705 62.100 -0.020 0.000 1.150 86 T CB -1.333 67.442 68.868 -0.156 0.000 0.864 86 T HN 0.413 nan 8.240 nan 0.000 0.427 87 P HA -0.037 nan 4.420 nan 0.000 0.215 87 P C 1.514 178.790 177.300 -0.041 0.000 1.153 87 P CA 1.344 64.455 63.100 0.019 0.000 0.853 87 P CB -0.250 31.471 31.700 0.036 0.000 0.788 88 A N -0.616 122.160 122.820 -0.074 0.000 1.917 88 A HA -0.182 4.124 4.320 -0.023 0.000 0.219 88 A C 2.180 179.709 177.584 -0.092 0.000 1.182 88 A CA 1.665 53.615 52.037 -0.145 0.000 0.633 88 A CB -1.587 17.254 19.000 -0.266 0.000 0.819 88 A HN 0.155 nan 8.150 nan 0.000 0.448 89 L N -0.765 120.428 121.223 -0.051 0.000 2.477 89 L HA 0.089 4.415 4.340 -0.023 0.000 0.220 89 L C 2.314 179.191 176.870 0.012 0.000 1.106 89 L CA 0.039 54.871 54.840 -0.014 0.000 0.851 89 L CB -0.098 41.961 42.059 0.001 0.000 0.994 89 L HN 0.416 nan 8.230 nan 0.000 0.462 90 L N -0.332 120.896 121.223 0.008 0.000 2.072 90 L HA -0.111 4.215 4.340 -0.023 0.000 0.205 90 L C 2.383 179.302 176.870 0.081 0.000 1.079 90 L CA 1.437 56.292 54.840 0.026 0.000 0.752 90 L CB -0.147 41.916 42.059 0.007 0.000 0.906 90 L HN 0.029 nan 8.230 nan 0.000 0.436 91 V N 0.847 120.807 119.914 0.076 0.000 2.223 91 V HA -0.251 3.855 4.120 -0.023 0.000 0.244 91 V C 2.969 179.155 176.094 0.153 0.000 1.045 91 V CA 1.724 64.109 62.300 0.142 0.000 1.000 91 V CB -1.120 30.747 31.823 0.072 0.000 0.635 91 V HN 0.570 nan 8.190 nan 0.000 0.445 92 A N -0.916 121.956 122.820 0.087 0.000 2.042 92 A HA -0.333 3.974 4.320 -0.023 0.000 0.222 92 A C 2.117 179.769 177.584 0.113 0.000 1.167 92 A CA 2.709 54.798 52.037 0.087 0.000 0.649 92 A CB -0.584 18.444 19.000 0.046 0.000 0.809 92 A HN 0.511 nan 8.150 nan 0.000 0.457 93 M N -1.671 117.999 119.600 0.116 0.000 2.236 93 M HA -0.015 4.452 4.480 -0.023 0.000 0.266 93 M C 1.895 178.319 176.300 0.206 0.000 1.070 93 M CA 1.909 57.284 55.300 0.125 0.000 1.137 93 M CB -0.602 32.041 32.600 0.072 0.000 1.378 93 M HN 0.652 nan 8.290 nan 0.000 0.426 94 H N -1.305 117.829 119.070 0.108 0.000 2.421 94 H HA -0.104 4.439 4.556 -0.023 0.000 0.298 94 H C 1.893 177.347 175.328 0.211 0.000 1.087 94 H CA 1.437 57.576 56.048 0.153 0.000 1.330 94 H CB 0.321 30.161 29.762 0.130 0.000 1.388 94 H HN 0.295 nan 8.280 nan 0.000 0.526 95 V N 0.714 120.707 119.914 0.132 0.000 2.256 95 V HA -0.081 4.026 4.120 -0.023 0.000 0.240 95 V C 2.632 178.808 176.094 0.137 0.000 1.036 95 V CA 1.563 63.919 62.300 0.093 0.000 1.008 95 V CB -0.778 31.132 31.823 0.146 0.000 0.648 95 V HN 0.558 nan 8.190 nan 0.000 0.453 96 A N -1.741 121.172 122.820 0.156 0.000 2.131 96 A HA -0.233 4.073 4.320 -0.023 0.000 0.220 96 A C 1.991 179.686 177.584 0.184 0.000 1.158 96 A CA 2.167 54.294 52.037 0.150 0.000 0.665 96 A CB -0.699 18.374 19.000 0.122 0.000 0.795 96 A HN 0.817 nan 8.150 nan 0.000 0.460 97 Y N -0.379 119.972 120.300 0.085 0.000 2.190 97 Y HA 0.041 4.578 4.550 -0.022 0.000 0.290 97 Y C 2.496 178.472 175.900 0.127 0.000 1.115 97 Y CA 1.384 59.542 58.100 0.097 0.000 1.107 97 Y CB -0.233 38.288 38.460 0.102 0.000 1.033 97 Y HN 0.149 nan 8.280 nan 0.000 0.502 98 R N 0.115 120.728 120.500 0.187 0.000 2.127 98 R HA -0.170 4.157 4.340 -0.023 0.000 0.238 98 R C 2.458 178.773 176.300 0.025 0.000 1.134 98 R CA 1.532 57.675 56.100 0.071 0.000 0.975 98 R CB -0.278 30.060 30.300 0.064 0.000 0.865 98 R HN 0.335 nan 8.270 nan 0.000 0.447 99 R N -0.169 120.364 120.500 0.054 0.000 2.073 99 R HA -0.133 4.193 4.340 -0.023 0.000 0.229 99 R C 2.378 178.706 176.300 0.046 0.000 1.120 99 R CA 1.254 57.386 56.100 0.054 0.000 0.967 99 R CB -0.295 30.051 30.300 0.078 0.000 0.862 99 R HN 0.339 nan 8.270 nan 0.000 0.436 100 H N 0.343 119.390 119.070 -0.037 0.000 2.423 100 H HA -0.123 4.420 4.556 -0.022 0.000 0.297 100 H C 1.575 176.832 175.328 -0.119 0.000 1.075 100 H CA 1.865 57.876 56.048 -0.061 0.000 1.342 100 H CB 0.337 30.069 29.762 -0.051 0.000 1.395 100 H HN 0.247 nan 8.280 nan 0.000 0.530 101 E N 0.992 121.137 120.200 -0.093 0.000 2.001 101 E HA -0.101 4.236 4.350 -0.023 0.000 0.193 101 E C 2.401 178.899 176.600 -0.169 0.000 0.994 101 E CA 1.384 57.670 56.400 -0.190 0.000 0.815 101 E CB 0.019 29.546 29.700 -0.289 0.000 0.770 101 E HN 0.371 nan 8.360 nan 0.000 0.453 102 K N 0.540 120.909 120.400 -0.052 0.000 2.113 102 K HA -0.230 4.076 4.320 -0.023 0.000 0.208 102 K C 2.256 178.910 176.600 0.090 0.000 1.047 102 K CA 1.603 57.946 56.287 0.093 0.000 0.928 102 K CB -0.192 32.416 32.500 0.179 0.000 0.716 102 K HN 0.052 nan 8.250 nan 0.000 0.446 103 K N 1.209 121.600 120.400 -0.014 0.000 1.973 103 K HA -0.136 4.170 4.320 -0.023 0.000 0.210 103 K C 2.072 178.613 176.600 -0.099 0.000 1.045 103 K CA 1.251 57.518 56.287 -0.033 0.000 0.937 103 K CB -0.012 32.449 32.500 -0.065 0.000 0.721 103 K HN -0.045 nan 8.250 nan 0.000 0.438 104 R N 0.536 120.904 120.500 -0.221 0.000 2.323 104 R HA 0.001 4.327 4.340 -0.023 0.000 0.198 104 R C 1.162 177.325 176.300 -0.228 0.000 0.988 104 R CA 0.588 56.548 56.100 -0.233 0.000 1.041 104 R CB 0.256 30.348 30.300 -0.347 0.000 0.926 104 R HN 0.180 nan 8.270 nan 0.000 0.476 105 K N -1.298 118.922 120.400 -0.299 0.000 2.365 105 K HA 0.085 4.391 4.320 -0.023 0.000 0.195 105 K C 0.274 176.538 176.600 -0.560 0.000 1.079 105 K CA 0.398 56.398 56.287 -0.477 0.000 0.979 105 K CB 0.542 32.632 32.500 -0.684 0.000 0.929 105 K HN 0.053 nan 8.250 nan 0.000 0.523 106 F N 0.062 119.980 119.950 -0.053 0.000 2.654 106 F HA 0.277 4.790 4.527 -0.023 0.000 0.303 106 F C 1.430 177.206 175.800 -0.041 0.000 1.099 106 F CA -0.385 57.591 58.000 -0.041 0.000 1.270 106 F CB 0.103 39.081 39.000 -0.037 0.000 1.024 106 F HN -0.104 nan 8.300 nan 0.000 0.548 107 I N -0.420 120.183 120.570 0.055 0.000 2.867 107 I HA -0.084 4.073 4.170 -0.023 0.000 0.265 107 I C 1.835 177.957 176.117 0.008 0.000 1.162 107 I CA 1.179 62.493 61.300 0.023 0.000 1.471 107 I CB 0.127 38.118 38.000 -0.014 0.000 1.123 107 I HN 0.002 nan 8.210 nan 0.000 0.440 108 K N 0.049 120.441 120.400 -0.013 0.000 2.306 108 K HA 0.383 4.690 4.320 -0.023 0.000 0.200 108 K C 0.545 177.144 176.600 -0.002 0.000 1.083 108 K CA 0.574 56.853 56.287 -0.014 0.000 0.959 108 K CB 0.904 33.385 32.500 -0.032 0.000 0.994 108 K HN 0.404 nan 8.250 nan 0.000 0.492 126 V N 0.474 120.329 119.914 -0.098 0.000 2.951 126 V HA -0.027 4.080 4.120 -0.023 0.000 0.255 126 V C 1.778 177.832 176.094 -0.067 0.000 1.088 126 V CA 1.287 63.535 62.300 -0.088 0.000 1.109 126 V CB -0.221 31.556 31.823 -0.078 0.000 0.724 126 V HN 0.102 nan 8.190 nan 0.000 0.471 127 R N -0.620 119.847 120.500 -0.056 0.000 2.308 127 R HA 0.369 4.695 4.340 -0.023 0.000 0.202 127 R C 1.748 178.046 176.300 -0.003 0.000 0.898 127 R CA 0.335 56.426 56.100 -0.014 0.000 1.046 127 R CB -0.204 30.095 30.300 -0.001 0.000 1.026 127 R HN 0.462 nan 8.270 nan 0.000 0.512 128 I N -0.118 120.414 120.570 -0.063 0.000 2.406 128 I HA -0.103 4.053 4.170 -0.023 0.000 0.249 128 I C 1.781 177.789 176.117 -0.181 0.000 1.122 128 I CA 1.200 62.440 61.300 -0.099 0.000 1.431 128 I CB 0.213 38.121 38.000 -0.155 0.000 1.087 128 I HN 0.247 nan 8.210 nan 0.000 0.424 129 E N -0.037 120.017 120.200 -0.243 0.000 2.318 129 E HA -0.043 4.293 4.350 -0.023 0.000 0.193 129 E C 1.900 178.537 176.600 0.063 0.000 0.998 129 E CA 0.651 56.889 56.400 -0.271 0.000 0.859 129 E CB 0.177 29.671 29.700 -0.344 0.000 0.812 129 E HN 0.559 nan 8.360 nan 0.000 0.492 130 G N 0.446 109.275 108.800 0.048 0.000 2.605 130 G HA2 -0.195 3.752 3.960 -0.023 0.000 0.215 130 G HA3 -0.195 3.752 3.960 -0.023 0.000 0.215 130 G C 1.611 176.651 174.900 0.232 0.000 1.279 130 G CA 0.695 45.851 45.100 0.094 0.000 0.831 130 G HN 0.189 nan 8.290 nan 0.000 0.560 131 S N 0.039 115.865 115.700 0.209 0.000 2.359 131 S HA -0.052 4.405 4.470 -0.023 0.000 0.224 131 S C 2.194 177.033 174.600 0.399 0.000 1.035 131 S CA 0.865 59.244 58.200 0.298 0.000 1.018 131 S CB -0.259 63.075 63.200 0.224 0.000 0.876 131 S HN 0.137 nan 8.310 nan 0.000 0.448 132 L N -0.291 121.145 121.223 0.355 0.000 2.168 132 L HA 0.168 4.495 4.340 -0.023 0.000 0.203 132 L C 1.865 179.093 176.870 0.596 0.000 1.078 132 L CA 1.212 56.308 54.840 0.427 0.000 0.780 132 L CB -1.071 41.228 42.059 0.400 0.000 0.939 132 L HN 0.552 nan 8.230 nan 0.000 0.451 133 W N -1.538 119.860 121.300 0.163 0.000 2.525 133 W HA -0.248 4.398 4.660 -0.022 0.000 0.259 133 W C 2.342 179.061 176.519 0.333 0.000 1.253 133 W CA 0.003 57.448 57.345 0.166 0.000 1.262 133 W CB -0.060 29.460 29.460 0.100 0.000 1.122 133 W HN 0.375 nan 8.180 nan 0.000 0.607 134 W N 1.283 122.766 121.300 0.305 0.000 2.525 134 W HA -0.185 4.461 4.660 -0.022 0.000 0.288 134 W C 2.454 179.064 176.519 0.153 0.000 1.200 134 W CA 1.968 59.430 57.345 0.194 0.000 1.349 134 W CB -0.251 29.302 29.460 0.156 0.000 1.102 134 W HN -0.226 nan 8.180 nan 0.000 0.558 135 T N -2.280 112.394 114.554 0.200 0.000 2.867 135 T HA -0.315 4.021 4.350 -0.023 0.000 0.268 135 T C 1.584 176.280 174.700 -0.007 0.000 1.057 135 T CA 1.378 63.503 62.100 0.041 0.000 1.136 135 T CB -1.265 67.737 68.868 0.224 0.000 0.874 135 T HN 0.301 nan 8.240 nan 0.000 0.466 136 Y N 1.621 121.885 120.300 -0.059 0.000 2.224 136 Y HA -0.107 4.430 4.550 -0.022 0.000 0.289 136 Y C 2.811 178.587 175.900 -0.207 0.000 1.146 136 Y CA 1.678 59.681 58.100 -0.162 0.000 1.182 136 Y CB -0.565 37.718 38.460 -0.297 0.000 0.983 136 Y HN 0.212 nan 8.280 nan 0.000 0.524 137 T N -1.334 113.208 114.554 -0.022 0.000 2.777 137 T HA -0.158 4.178 4.350 -0.023 0.000 0.266 137 T C 2.127 176.619 174.700 -0.346 0.000 1.040 137 T CA 1.695 63.694 62.100 -0.169 0.000 1.141 137 T CB -0.395 68.339 68.868 -0.223 0.000 0.868 137 T HN 0.353 nan 8.240 nan 0.000 0.444 138 S N 0.349 115.755 115.700 -0.489 0.000 2.428 138 S HA -0.031 4.425 4.470 -0.023 0.000 0.230 138 S C 2.233 176.595 174.600 -0.396 0.000 1.014 138 S CA 1.084 58.973 58.200 -0.519 0.000 0.957 138 S CB -0.364 62.447 63.200 -0.649 0.000 0.784 138 S HN 0.593 nan 8.310 nan 0.000 0.499 139 S N 1.883 117.412 115.700 -0.285 0.000 2.343 139 S HA -0.066 4.391 4.470 -0.023 0.000 0.219 139 S C 1.802 176.277 174.600 -0.209 0.000 1.033 139 S CA 1.203 59.294 58.200 -0.182 0.000 1.014 139 S CB -0.559 62.483 63.200 -0.264 0.000 0.915 139 S HN 0.516 nan 8.310 nan 0.000 0.435 140 I N 0.563 120.935 120.570 -0.329 0.000 2.248 140 I HA -0.179 3.977 4.170 -0.023 0.000 0.248 140 I C 2.231 178.259 176.117 -0.147 0.000 1.107 140 I CA 1.748 62.891 61.300 -0.262 0.000 1.373 140 I CB -0.448 37.393 38.000 -0.265 0.000 1.055 140 I HN 0.400 nan 8.210 nan 0.000 0.418 141 F N 1.127 120.900 119.950 -0.295 0.000 2.113 141 F HA -0.253 4.261 4.527 -0.022 0.000 0.297 141 F C 2.137 177.798 175.800 -0.232 0.000 1.103 141 F CA 1.547 59.374 58.000 -0.288 0.000 1.248 141 F CB -0.380 38.382 39.000 -0.396 0.000 0.999 141 F HN -0.109 nan 8.300 nan 0.000 0.475 142 F N 1.456 121.192 119.950 -0.357 0.000 2.095 142 F HA -0.156 4.358 4.527 -0.022 0.000 0.298 142 F C 2.490 177.910 175.800 -0.633 0.000 1.104 142 F CA 1.650 59.284 58.000 -0.609 0.000 1.232 142 F CB -1.258 37.479 39.000 -0.440 0.000 0.987 142 F HN -0.051 nan 8.300 nan 0.000 0.475 143 R N -0.043 120.366 120.500 -0.152 0.000 2.115 143 R HA -0.179 4.148 4.340 -0.023 0.000 0.239 143 R C 1.894 178.113 176.300 -0.134 0.000 1.133 143 R CA 2.131 58.174 56.100 -0.095 0.000 0.935 143 R CB -1.292 28.960 30.300 -0.080 0.000 0.853 143 R HN 0.213 nan 8.270 nan 0.000 0.433 144 V N 0.638 120.432 119.914 -0.200 0.000 2.970 144 V HA -0.094 4.012 4.120 -0.023 0.000 0.260 144 V C 2.118 178.048 176.094 -0.273 0.000 1.100 144 V CA 1.102 63.287 62.300 -0.191 0.000 1.122 144 V CB -0.595 31.127 31.823 -0.169 0.000 0.721 144 V HN 0.288 nan 8.190 nan 0.000 0.483 145 I N -0.804 119.497 120.570 -0.449 0.000 2.353 145 I HA -0.131 4.025 4.170 -0.023 0.000 0.248 145 I C 2.196 178.167 176.117 -0.242 0.000 1.119 145 I CA 1.583 62.602 61.300 -0.468 0.000 1.417 145 I CB 0.058 37.646 38.000 -0.685 0.000 1.078 145 I HN 0.213 nan 8.210 nan 0.000 0.421 146 F N 0.311 120.124 119.950 -0.229 0.000 2.123 146 F HA -0.129 4.384 4.527 -0.022 0.000 0.289 146 F C 2.514 178.101 175.800 -0.355 0.000 1.099 146 F CA 0.184 57.969 58.000 -0.359 0.000 1.234 146 F CB -0.363 38.451 39.000 -0.311 0.000 1.034 146 F HN -0.110 nan 8.300 nan 0.000 0.479 147 E N 0.530 120.733 120.200 0.005 0.000 2.253 147 E HA -0.267 4.070 4.350 -0.023 0.000 0.202 147 E C 1.855 178.480 176.600 0.042 0.000 1.014 147 E CA 1.305 57.718 56.400 0.022 0.000 0.823 147 E CB -0.213 29.503 29.700 0.026 0.000 0.736 147 E HN 0.408 nan 8.360 nan 0.000 0.478 148 A N -0.359 122.465 122.820 0.006 0.000 2.229 148 A HA 0.382 4.688 4.320 -0.023 0.000 0.211 148 A C 2.158 179.797 177.584 0.092 0.000 1.193 148 A CA 0.742 52.800 52.037 0.036 0.000 0.879 148 A CB 0.200 19.183 19.000 -0.028 0.000 0.911 148 A HN 0.200 nan 8.150 nan 0.000 0.492 149 A N -0.368 122.489 122.820 0.061 0.000 1.930 149 A HA 0.093 4.399 4.320 -0.023 0.000 0.217 149 A C 1.810 179.636 177.584 0.405 0.000 1.175 149 A CA 1.435 53.560 52.037 0.148 0.000 0.627 149 A CB -0.552 18.506 19.000 0.096 0.000 0.815 149 A HN 0.397 nan 8.150 nan 0.000 0.443 150 F N -1.279 118.736 119.950 0.108 0.000 2.123 150 F HA 0.044 4.558 4.527 -0.022 0.000 0.289 150 F C 2.233 178.150 175.800 0.195 0.000 1.099 150 F CA 0.921 58.979 58.000 0.096 0.000 1.234 150 F CB -1.345 37.702 39.000 0.078 0.000 1.034 150 F HN 0.280 nan 8.300 nan 0.000 0.479 151 M N -0.054 119.789 119.600 0.406 0.000 2.195 151 M HA -0.334 4.133 4.480 -0.023 0.000 0.254 151 M C 1.996 178.470 176.300 0.289 0.000 1.083 151 M CA 1.807 57.284 55.300 0.295 0.000 1.069 151 M CB -1.099 31.604 32.600 0.170 0.000 1.364 151 M HN 0.237 nan 8.290 nan 0.000 0.403 152 Y N -0.416 119.980 120.300 0.159 0.000 2.092 152 Y HA -0.147 4.389 4.550 -0.022 0.000 0.282 152 Y C 2.109 178.093 175.900 0.139 0.000 1.126 152 Y CA 2.248 60.422 58.100 0.123 0.000 1.111 152 Y CB -0.858 37.651 38.460 0.082 0.000 0.987 152 Y HN 0.043 nan 8.280 nan 0.000 0.489 153 V N 0.090 120.063 119.914 0.100 0.000 2.231 153 V HA -0.366 3.741 4.120 -0.023 0.000 0.248 153 V C 2.246 178.257 176.094 -0.139 0.000 1.054 153 V CA 2.309 64.538 62.300 -0.118 0.000 1.015 153 V CB -1.046 30.695 31.823 -0.137 0.000 0.638 153 V HN 0.476 nan 8.190 nan 0.000 0.444 154 F N -1.818 118.049 119.950 -0.137 0.000 2.380 154 F HA -0.271 4.242 4.527 -0.023 0.000 0.299 154 F C 1.956 177.738 175.800 -0.029 0.000 1.064 154 F CA 1.772 59.657 58.000 -0.192 0.000 1.432 154 F CB -0.055 38.776 39.000 -0.282 0.000 1.089 154 F HN 0.215 nan 8.300 nan 0.000 0.562 155 Y N -2.644 117.673 120.300 0.029 0.000 2.526 155 Y HA 0.094 4.631 4.550 -0.022 0.000 0.265 155 Y C 1.713 177.548 175.900 -0.108 0.000 1.092 155 Y CA 0.308 58.417 58.100 0.013 0.000 1.277 155 Y CB 0.175 38.650 38.460 0.025 0.000 1.228 155 Y HN -0.243 nan 8.280 nan 0.000 0.507 156 V N -0.655 119.167 119.914 -0.154 0.000 2.575 156 V HA -0.178 3.928 4.120 -0.023 0.000 0.242 156 V C 2.074 178.003 176.094 -0.274 0.000 1.045 156 V CA 1.513 63.644 62.300 -0.282 0.000 1.065 156 V CB -0.240 31.232 31.823 -0.585 0.000 0.717 156 V HN 0.345 nan 8.190 nan 0.000 0.467 157 M N -0.108 119.301 119.600 -0.320 0.000 2.159 157 M HA -0.114 4.353 4.480 -0.023 0.000 0.263 157 M C 0.790 176.730 176.300 -0.600 0.000 1.063 157 M CA 1.982 56.998 55.300 -0.474 0.000 1.110 157 M CB -0.198 32.065 32.600 -0.562 0.000 1.374 157 M HN 0.355 nan 8.290 nan 0.000 0.411 158 Y N 1.583 121.702 120.300 -0.302 0.000 2.793 158 Y HA 0.206 4.742 4.550 -0.023 0.000 0.374 158 Y C -0.246 175.527 175.900 -0.212 0.000 1.135 158 Y CA -1.059 56.880 58.100 -0.269 0.000 1.451 158 Y CB -0.408 37.904 38.460 -0.247 0.000 1.541 158 Y HN 0.201 nan 8.280 nan 0.000 0.546 159 D N 1.580 121.891 120.400 -0.149 0.000 2.755 159 D HA -0.189 4.438 4.640 -0.023 0.000 0.227 159 D C 0.952 177.197 176.300 -0.093 0.000 1.211 159 D CA 1.904 55.831 54.000 -0.122 0.000 0.663 159 D CB -0.676 40.056 40.800 -0.115 0.000 0.983 159 D HN 0.896 nan 8.370 nan 0.000 0.407 160 G N 0.263 109.003 108.800 -0.100 0.000 2.545 160 G HA2 -0.218 3.728 3.960 -0.023 0.000 0.216 160 G HA3 -0.218 3.728 3.960 -0.023 0.000 0.216 160 G C 0.355 175.137 174.900 -0.195 0.000 1.314 160 G CA 0.009 45.052 45.100 -0.096 0.000 0.906 160 G HN 0.544 nan 8.290 nan 0.000 0.563 161 F N 0.813 120.579 119.950 -0.306 0.000 2.695 161 F HA 0.677 5.191 4.527 -0.021 0.000 0.303 161 F C 1.057 176.788 175.800 -0.116 0.000 1.091 161 F CA 0.796 58.532 58.000 -0.439 0.000 1.300 161 F CB 0.016 38.733 39.000 -0.472 0.000 1.071 161 F HN 1.159 nan 8.300 nan 0.000 0.578 162 S N 1.253 116.680 115.700 -0.456 0.000 2.998 162 S HA 0.734 5.190 4.470 -0.023 0.000 0.321 162 S C -0.690 173.838 174.600 -0.120 0.000 1.171 162 S CA -0.771 57.275 58.200 -0.258 0.000 0.882 162 S CB 1.629 64.571 63.200 -0.431 0.000 1.301 162 S HN 0.374 nan 8.310 nan 0.000 0.629 163 M N 0.248 119.807 119.600 -0.070 0.000 2.457 163 M HA 0.620 5.086 4.480 -0.023 0.000 0.300 163 M C -1.205 175.089 176.300 -0.011 0.000 1.141 163 M CA -0.670 54.623 55.300 -0.012 0.000 0.901 163 M CB 1.841 34.458 32.600 0.027 0.000 1.687 163 M HN 0.668 nan 8.290 nan 0.000 0.449 164 Q N 1.399 121.208 119.800 0.015 0.000 2.396 164 Q HA 0.383 4.709 4.340 -0.023 0.000 0.221 164 Q C 0.575 176.583 176.000 0.013 0.000 1.025 164 Q CA -0.498 55.303 55.803 -0.002 0.000 0.946 164 Q CB 1.194 29.926 28.738 -0.009 0.000 1.224 164 Q HN 0.697 nan 8.270 nan 0.000 0.539 165 R N -0.294 120.203 120.500 -0.004 0.000 2.075 165 R HA -0.004 4.323 4.340 -0.023 0.000 0.232 165 R C 0.554 176.833 176.300 -0.035 0.000 1.126 165 R CA 0.927 57.041 56.100 0.022 0.000 0.963 165 R CB -0.180 30.154 30.300 0.057 0.000 0.858 165 R HN 0.590 nan 8.270 nan 0.000 0.435 166 L N -2.353 118.741 121.223 -0.214 0.000 2.354 166 L HA 0.706 5.032 4.340 -0.023 0.000 0.264 166 L C -0.832 175.830 176.870 -0.347 0.000 1.008 166 L CA -0.847 53.635 54.840 -0.597 0.000 0.819 166 L CB 2.148 43.486 42.059 -1.203 0.000 1.339 166 L HN -0.322 nan 8.230 nan 0.000 0.420 167 V N 1.966 121.657 119.914 -0.371 0.000 2.864 167 V HA 0.545 4.652 4.120 -0.023 0.000 0.314 167 V C -0.575 175.328 176.094 -0.318 0.000 1.073 167 V CA -0.687 61.470 62.300 -0.239 0.000 0.956 167 V CB 2.255 33.968 31.823 -0.183 0.000 1.023 167 V HN 0.852 nan 8.190 nan 0.000 0.435 168 K N 3.870 124.154 120.400 -0.193 0.000 2.266 168 K HA 0.437 4.743 4.320 -0.023 0.000 0.274 168 K C -0.753 175.768 176.600 -0.131 0.000 1.090 168 K CA 0.053 56.250 56.287 -0.150 0.000 0.925 168 K CB 0.713 33.173 32.500 -0.066 0.000 1.225 168 K HN 0.727 nan 8.250 nan 0.000 0.458 169 c N 3.567 122.047 118.600 -0.200 0.000 2.295 169 c HA 0.377 4.934 4.570 -0.023 0.000 0.331 169 c C 0.844 174.937 174.090 0.005 0.000 1.280 169 c CA -0.717 55.508 56.329 -0.173 0.000 1.746 169 c CB -0.197 42.130 42.510 -0.305 0.000 2.328 169 c HN 0.980 nan 8.230 nan 0.000 0.521 170 N N 3.461 122.245 118.700 0.140 0.000 2.279 170 N HA 0.166 4.893 4.740 -0.023 0.000 0.226 170 N C 0.611 176.185 175.510 0.107 0.000 1.126 170 N CA -0.117 53.001 53.050 0.114 0.000 0.846 170 N CB 0.246 38.814 38.487 0.134 0.000 1.050 170 N HN 0.923 nan 8.380 nan 0.000 0.502 171 A N 0.829 123.721 122.820 0.120 0.000 2.587 171 A HA -0.158 4.149 4.320 -0.023 0.000 0.233 171 A C 1.054 178.680 177.584 0.070 0.000 1.049 171 A CA -0.130 51.960 52.037 0.088 0.000 0.754 171 A CB -0.120 18.947 19.000 0.112 0.000 0.977 171 A HN 0.661 nan 8.150 nan 0.000 0.509 172 W N 4.510 125.777 121.300 -0.054 0.000 2.287 172 W HA -0.220 4.430 4.660 -0.018 0.000 0.341 172 W C -1.288 175.221 176.519 -0.017 0.000 1.361 172 W CA 2.993 60.314 57.345 -0.040 0.000 1.241 172 W CB -1.519 27.915 29.460 -0.043 0.000 1.120 172 W HN 0.552 nan 8.180 nan 0.000 0.468 173 P HA 0.116 nan 4.420 nan 0.000 0.255 173 P C -0.151 176.753 177.300 -0.660 0.000 1.357 173 P CA 0.101 62.252 63.100 -1.583 0.000 0.839 173 P CB -1.018 29.618 31.700 -1.773 0.000 1.356 174 c N 1.433 119.812 118.600 -0.369 0.000 2.604 174 c HA 0.338 4.894 4.570 -0.023 0.000 0.396 174 c C -2.060 171.928 174.090 -0.170 0.000 1.282 174 c CA -1.524 54.679 56.329 -0.210 0.000 2.292 174 c CB -0.092 42.346 42.510 -0.121 0.000 2.633 174 c HN 0.190 nan 8.230 nan 0.000 0.620 175 P HA 0.174 nan 4.420 nan 0.000 0.275 175 P C 0.077 177.347 177.300 -0.049 0.000 1.276 175 P CA 0.717 63.770 63.100 -0.077 0.000 0.782 175 P CB 0.107 31.767 31.700 -0.067 0.000 0.851 176 N N 1.066 119.750 118.700 -0.027 0.000 1.175 176 N HA -0.180 4.546 4.740 -0.023 0.000 0.114 176 N C -0.289 175.214 175.510 -0.012 0.000 0.804 176 N CA 0.989 54.034 53.050 -0.009 0.000 0.858 176 N CB -1.958 36.524 38.487 -0.008 0.000 1.032 176 N HN 0.286 nan 8.380 nan 0.000 0.617 177 T N 1.693 116.241 114.554 -0.011 0.000 2.733 177 T HA 0.565 4.902 4.350 -0.023 0.000 0.294 177 T C 0.315 174.995 174.700 -0.034 0.000 0.956 177 T CA -0.579 61.512 62.100 -0.014 0.000 0.987 177 T CB 0.741 69.607 68.868 -0.004 0.000 0.920 177 T HN 0.546 nan 8.240 nan 0.000 0.470 178 V N 0.895 120.778 119.914 -0.052 0.000 2.881 178 V HA 0.738 4.845 4.120 -0.023 0.000 0.316 178 V C -0.567 175.466 176.094 -0.101 0.000 1.070 178 V CA -1.061 61.197 62.300 -0.069 0.000 0.976 178 V CB 1.846 33.622 31.823 -0.078 0.000 1.038 178 V HN 0.543 nan 8.190 nan 0.000 0.446 179 D N 1.062 121.405 120.400 -0.094 0.000 2.294 179 D HA 0.760 5.386 4.640 -0.023 0.000 0.250 179 D C -0.452 175.729 176.300 -0.199 0.000 1.058 179 D CA 0.087 53.992 54.000 -0.158 0.000 0.950 179 D CB 1.422 42.193 40.800 -0.049 0.000 1.158 179 D HN 0.989 nan 8.370 nan 0.000 0.453 180 c N 0.363 118.726 118.600 -0.396 0.000 3.288 180 c HA 0.634 5.191 4.570 -0.023 0.000 0.318 180 c C -1.299 172.417 174.090 -0.622 0.000 1.356 180 c CA -0.841 55.215 56.329 -0.455 0.000 1.359 180 c CB 0.843 42.911 42.510 -0.736 0.000 1.688 180 c HN 0.472 nan 8.230 nan 0.000 0.467 181 F N 0.544 120.175 119.950 -0.532 0.000 2.578 181 F HA 0.666 5.181 4.527 -0.021 0.000 0.311 181 F C 0.212 175.902 175.800 -0.182 0.000 1.094 181 F CA -0.686 57.153 58.000 -0.269 0.000 0.923 181 F CB 1.306 40.192 39.000 -0.191 0.000 1.230 181 F HN 0.338 nan 8.300 nan 0.000 0.450 182 V N 0.460 120.474 119.914 0.166 0.000 3.369 182 V HA 0.622 4.728 4.120 -0.023 0.000 0.309 182 V C -0.017 176.152 176.094 0.125 0.000 1.069 182 V CA -0.931 61.518 62.300 0.248 0.000 1.042 182 V CB 1.624 33.589 31.823 0.236 0.000 1.192 182 V HN 0.784 nan 8.190 nan 0.000 0.447 183 S N 1.447 117.184 115.700 0.061 0.000 2.451 183 S HA 0.426 4.883 4.470 -0.023 0.000 0.301 183 S C 0.390 174.925 174.600 -0.108 0.000 1.116 183 S CA -0.712 57.471 58.200 -0.029 0.000 1.093 183 S CB 0.790 63.958 63.200 -0.053 0.000 1.017 183 S HN 0.894 nan 8.310 nan 0.000 0.482 184 R N 0.191 120.628 120.500 -0.104 0.000 3.266 184 R HA -0.132 4.194 4.340 -0.023 0.000 0.245 184 R C -2.299 173.908 176.300 -0.155 0.000 0.941 184 R CA 0.602 56.617 56.100 -0.142 0.000 0.638 184 R CB -2.857 27.319 30.300 -0.206 0.000 1.019 184 R HN 0.515 nan 8.270 nan 0.000 0.462 185 P HA -0.197 nan 4.420 nan 0.000 0.223 185 P C 1.690 178.954 177.300 -0.060 0.000 1.144 185 P CA 1.973 65.034 63.100 -0.064 0.000 0.783 185 P CB 0.074 31.776 31.700 0.003 0.000 0.771 186 T N -2.698 111.821 114.554 -0.059 0.000 2.735 186 T HA -0.139 4.198 4.350 -0.023 0.000 0.256 186 T C 1.851 176.516 174.700 -0.059 0.000 1.042 186 T CA 1.012 63.091 62.100 -0.036 0.000 1.147 186 T CB -1.072 67.784 68.868 -0.019 0.000 0.865 186 T HN 0.098 nan 8.240 nan 0.000 0.421 187 E N 1.098 121.217 120.200 -0.134 0.000 2.171 187 E HA -0.206 4.131 4.350 -0.023 0.000 0.197 187 E C 2.258 178.692 176.600 -0.276 0.000 0.997 187 E CA 1.151 57.409 56.400 -0.236 0.000 0.810 187 E CB -0.089 29.413 29.700 -0.330 0.000 0.738 187 E HN 0.560 nan 8.360 nan 0.000 0.467 188 K N -0.632 119.614 120.400 -0.256 0.000 2.097 188 K HA -0.068 4.239 4.320 -0.023 0.000 0.205 188 K C 2.197 178.889 176.600 0.153 0.000 1.050 188 K CA 1.521 57.680 56.287 -0.214 0.000 0.938 188 K CB 0.007 32.228 32.500 -0.464 0.000 0.718 188 K HN 0.094 nan 8.250 nan 0.000 0.442 189 T N 1.007 115.624 114.554 0.105 0.000 2.698 189 T HA -0.092 4.245 4.350 -0.023 0.000 0.260 189 T C 1.956 176.807 174.700 0.253 0.000 1.044 189 T CA 1.007 63.224 62.100 0.194 0.000 1.149 189 T CB -0.215 68.711 68.868 0.097 0.000 0.864 189 T HN -0.105 nan 8.240 nan 0.000 0.419 190 V N 1.165 121.191 119.914 0.187 0.000 2.251 190 V HA -0.302 3.804 4.120 -0.023 0.000 0.259 190 V C 2.028 178.290 176.094 0.280 0.000 1.078 190 V CA 2.075 64.498 62.300 0.204 0.000 1.072 190 V CB -0.773 31.127 31.823 0.127 0.000 0.681 190 V HN 0.555 nan 8.190 nan 0.000 0.454 191 F N -0.530 119.410 119.950 -0.016 0.000 2.661 191 F HA -0.088 4.426 4.527 -0.021 0.000 0.298 191 F C 2.300 178.164 175.800 0.108 0.000 1.137 191 F CA 0.841 58.828 58.000 -0.021 0.000 1.454 191 F CB -0.187 38.842 39.000 0.048 0.000 1.103 191 F HN 0.199 nan 8.300 nan 0.000 0.577 192 T N -0.852 113.984 114.554 0.470 0.000 2.978 192 T HA -0.073 4.263 4.350 -0.023 0.000 0.262 192 T C 2.137 177.063 174.700 0.377 0.000 1.063 192 T CA 0.494 62.923 62.100 0.548 0.000 1.140 192 T CB -0.290 68.935 68.868 0.595 0.000 0.886 192 T HN -0.010 nan 8.240 nan 0.000 0.470 193 V N 1.353 121.481 119.914 0.358 0.000 2.214 193 V HA -0.165 3.942 4.120 -0.023 0.000 0.244 193 V C 2.180 178.442 176.094 0.280 0.000 1.045 193 V CA 1.819 64.326 62.300 0.346 0.000 0.993 193 V CB -0.731 31.331 31.823 0.400 0.000 0.633 193 V HN 0.313 nan 8.190 nan 0.000 0.449 194 F N -0.616 119.313 119.950 -0.035 0.000 2.045 194 F HA -0.286 4.228 4.527 -0.022 0.000 0.297 194 F C 2.522 178.186 175.800 -0.226 0.000 1.114 194 F CA 1.848 59.773 58.000 -0.125 0.000 1.207 194 F CB -0.975 37.898 39.000 -0.212 0.000 0.964 194 F HN 0.103 nan 8.300 nan 0.000 0.486 195 M N -1.469 117.988 119.600 -0.238 0.000 2.358 195 M HA -0.143 4.323 4.480 -0.023 0.000 0.264 195 M C 2.194 178.155 176.300 -0.565 0.000 1.064 195 M CA 1.227 56.071 55.300 -0.760 0.000 1.093 195 M CB -0.966 30.478 32.600 -1.927 0.000 1.401 195 M HN 0.192 nan 8.290 nan 0.000 0.440 196 I N 0.252 120.743 120.570 -0.132 0.000 2.852 196 I HA 0.016 4.173 4.170 -0.023 0.000 0.264 196 I C 2.344 178.487 176.117 0.043 0.000 1.179 196 I CA 0.587 61.959 61.300 0.120 0.000 1.480 196 I CB -0.336 37.858 38.000 0.323 0.000 1.111 196 I HN 0.108 nan 8.210 nan 0.000 0.441 197 A N -0.267 122.552 122.820 -0.002 0.000 1.841 197 A HA -0.135 4.171 4.320 -0.023 0.000 0.214 197 A C 2.294 179.822 177.584 -0.094 0.000 1.195 197 A CA 1.933 53.936 52.037 -0.056 0.000 0.611 197 A CB -1.221 17.712 19.000 -0.111 0.000 0.835 197 A HN 0.183 nan 8.150 nan 0.000 0.443 198 V N 0.100 119.939 119.914 -0.125 0.000 2.688 198 V HA -0.189 3.918 4.120 -0.023 0.000 0.256 198 V C 2.675 178.720 176.094 -0.080 0.000 1.084 198 V CA 2.153 64.374 62.300 -0.131 0.000 1.103 198 V CB -0.502 31.261 31.823 -0.100 0.000 0.688 198 V HN 0.625 nan 8.190 nan 0.000 0.480 199 S N -0.284 115.384 115.700 -0.054 0.000 2.436 199 S HA -0.016 4.441 4.470 -0.023 0.000 0.228 199 S C 1.943 176.549 174.600 0.009 0.000 1.014 199 S CA 1.178 59.385 58.200 0.010 0.000 0.950 199 S CB -0.072 63.183 63.200 0.093 0.000 0.784 199 S HN 0.665 nan 8.310 nan 0.000 0.504 200 G N 1.263 110.052 108.800 -0.017 0.000 2.417 200 G HA2 0.019 3.965 3.960 -0.023 0.000 0.212 200 G HA3 0.019 3.965 3.960 -0.023 0.000 0.212 200 G C 1.330 176.210 174.900 -0.033 0.000 1.187 200 G CA 0.410 45.493 45.100 -0.029 0.000 0.804 200 G HN 0.491 nan 8.290 nan 0.000 0.534 201 I N 0.697 121.237 120.570 -0.050 0.000 2.087 201 I HA -0.287 3.869 4.170 -0.023 0.000 0.240 201 I C 2.584 178.688 176.117 -0.022 0.000 1.054 201 I CA 0.984 62.256 61.300 -0.047 0.000 1.311 201 I CB -0.298 37.641 38.000 -0.102 0.000 1.024 201 I HN 0.154 nan 8.210 nan 0.000 0.402 202 C N 0.474 119.758 119.300 -0.027 0.000 2.443 202 C HA -0.063 4.384 4.460 -0.023 0.000 0.290 202 C C 2.584 177.579 174.990 0.009 0.000 1.476 202 C CA 0.479 59.501 59.018 0.005 0.000 1.772 202 C CB -1.386 26.367 27.740 0.020 0.000 1.714 202 C HN 0.428 nan 8.230 nan 0.000 0.562 203 I N -0.205 120.362 120.570 -0.004 0.000 2.339 203 I HA -0.120 4.036 4.170 -0.023 0.000 0.245 203 I C 2.302 178.407 176.117 -0.020 0.000 1.096 203 I CA 1.262 62.553 61.300 -0.015 0.000 1.408 203 I CB -0.211 37.778 38.000 -0.019 0.000 1.092 203 I HN 0.255 nan 8.210 nan 0.000 0.423 204 L N 0.244 121.459 121.223 -0.014 0.000 2.017 204 L HA -0.231 4.095 4.340 -0.023 0.000 0.208 204 L C 2.547 179.407 176.870 -0.017 0.000 1.073 204 L CA 1.372 56.204 54.840 -0.014 0.000 0.745 204 L CB -0.686 41.369 42.059 -0.006 0.000 0.894 204 L HN 0.274 nan 8.230 nan 0.000 0.432 205 L N -0.298 120.928 121.223 0.005 0.000 2.042 205 L HA -0.248 4.078 4.340 -0.023 0.000 0.210 205 L C 2.428 179.281 176.870 -0.029 0.000 1.076 205 L CA 1.306 56.148 54.840 0.004 0.000 0.749 205 L CB -0.869 41.233 42.059 0.072 0.000 0.893 205 L HN 0.421 nan 8.230 nan 0.000 0.432 206 N N -0.141 118.544 118.700 -0.025 0.000 2.120 206 N HA -0.158 4.569 4.740 -0.023 0.000 0.188 206 N C 1.780 177.256 175.510 -0.057 0.000 1.024 206 N CA 1.087 54.107 53.050 -0.050 0.000 0.852 206 N CB -0.232 38.224 38.487 -0.051 0.000 1.003 206 N HN 0.128 nan 8.380 nan 0.000 0.424 207 V N 0.543 120.430 119.914 -0.046 0.000 2.719 207 V HA -0.103 4.003 4.120 -0.023 0.000 0.252 207 V C 2.032 178.109 176.094 -0.028 0.000 1.065 207 V CA 1.430 63.710 62.300 -0.034 0.000 1.086 207 V CB -0.448 31.359 31.823 -0.027 0.000 0.700 207 V HN 0.275 nan 8.190 nan 0.000 0.467 208 T N -0.325 114.194 114.554 -0.059 0.000 2.821 208 T HA -0.157 4.179 4.350 -0.023 0.000 0.267 208 T C 1.727 176.333 174.700 -0.156 0.000 1.046 208 T CA 1.739 63.772 62.100 -0.112 0.000 1.139 208 T CB -0.060 68.696 68.868 -0.187 0.000 0.871 208 T HN 0.446 nan 8.240 nan 0.000 0.454 209 E N 0.466 120.592 120.200 -0.124 0.000 2.208 209 E HA 0.054 4.391 4.350 -0.023 0.000 0.193 209 E C 1.746 178.363 176.600 0.028 0.000 0.988 209 E CA 0.279 56.645 56.400 -0.057 0.000 0.828 209 E CB -0.207 29.473 29.700 -0.032 0.000 0.763 209 E HN 0.248 nan 8.360 nan 0.000 0.478 210 L N -0.531 120.694 121.223 0.004 0.000 2.313 210 L HA -0.029 4.297 4.340 -0.023 0.000 0.214 210 L C 2.018 178.917 176.870 0.048 0.000 1.119 210 L CA 0.945 55.796 54.840 0.018 0.000 0.809 210 L CB -0.263 41.800 42.059 0.007 0.000 0.933 210 L HN 0.269 nan 8.230 nan 0.000 0.449 211 C N -1.522 117.823 119.300 0.076 0.000 2.500 211 C HA -0.135 4.312 4.460 -0.023 0.000 0.279 211 C C 2.635 177.758 174.990 0.222 0.000 1.288 211 C CA 0.227 59.319 59.018 0.124 0.000 1.710 211 C CB -0.758 27.062 27.740 0.133 0.000 2.052 211 C HN 0.593 nan 8.230 nan 0.000 0.488 212 Y N 1.030 121.340 120.300 0.016 0.000 2.421 212 Y HA 0.066 4.602 4.550 -0.022 0.000 0.292 212 Y C 2.100 178.028 175.900 0.047 0.000 1.136 212 Y CA 1.201 59.320 58.100 0.031 0.000 1.255 212 Y CB -0.496 37.988 38.460 0.039 0.000 0.991 212 Y HN 0.321 nan 8.280 nan 0.000 0.552 213 L N -1.332 120.008 121.223 0.196 0.000 2.592 213 L HA 0.023 4.350 4.340 -0.023 0.000 0.227 213 L C 1.534 178.434 176.870 0.051 0.000 1.127 213 L CA 0.235 55.158 54.840 0.139 0.000 0.884 213 L CB -0.042 42.100 42.059 0.139 0.000 1.065 213 L HN 0.147 nan 8.230 nan 0.000 0.457 214 L N -1.151 120.084 121.223 0.021 0.000 2.556 214 L HA 0.097 4.424 4.340 -0.023 0.000 0.226 214 L C 2.038 178.888 176.870 -0.033 0.000 1.089 214 L CA 0.273 55.072 54.840 -0.068 0.000 0.864 214 L CB 0.290 42.316 42.059 -0.054 0.000 1.067 214 L HN 0.193 nan 8.230 nan 0.000 0.477 215 I N 0.344 120.923 120.570 0.014 0.000 2.162 215 I HA -0.221 3.935 4.170 -0.023 0.000 0.238 215 I C 2.410 178.547 176.117 0.034 0.000 1.076 215 I CA 1.280 62.581 61.300 0.001 0.000 1.353 215 I CB -0.139 37.820 38.000 -0.068 0.000 1.063 215 I HN 0.254 nan 8.210 nan 0.000 0.408 216 R N -0.392 120.135 120.500 0.045 0.000 2.334 216 R HA 0.045 4.372 4.340 -0.023 0.000 0.220 216 R C -0.138 176.280 176.300 0.196 0.000 0.917 216 R CA -0.299 55.853 56.100 0.087 0.000 1.073 216 R CB -0.373 29.957 30.300 0.051 0.000 1.056 216 R HN 0.183 nan 8.270 nan 0.000 0.506 217 Y N 0.000 120.335 120.300 0.059 0.000 2.660 217 Y HA 0.000 4.537 4.550 -0.022 0.000 0.201 217 Y CA 0.000 58.147 58.100 0.079 0.000 1.940 217 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 217 Y HN 0.000 nan 8.280 nan 0.000 0.758