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 3k60_1_B DATA FIRST_RESID 2 DATA SEQUENCE STETFAFNAD IRQLMSLIIN TFYSNKEIFL RELISNASDA LDKIRYESIT DATA SEQUENCE DTQKLSAEPE FFIRIIPDKT NNTLTIEDSG IGMTKNDLIN NLGTIARSGT DATA SEQUENCE KAFMEAIQAS GDISMIGQFG VGFYSAYLVA DHVVVISKNN DDEQYVWESA DATA SEQUENCE AGGSFTVTKD ETNEKLGRGT KIILHLKEDQ LEYLEEKRIK DLVKKHSEFI DATA SEQUENCE SFPIKLYCEX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXHEWEELN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.628 174.600 0.046 0.000 1.055 2 S CA 0.000 58.215 58.200 0.026 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 T N 2.656 117.226 114.554 0.026 0.000 2.771 3 T HA 0.464 4.813 4.350 -0.001 0.000 0.281 3 T C -0.905 173.793 174.700 -0.003 0.000 0.982 3 T CA -0.431 61.690 62.100 0.035 0.000 0.978 3 T CB 0.978 69.856 68.868 0.016 0.000 0.930 3 T HN 0.494 nan 8.240 nan 0.000 0.447 4 E N 2.048 122.264 120.200 0.028 0.000 2.216 4 E HA 0.413 4.762 4.350 -0.001 0.000 0.279 4 E C -0.489 176.009 176.600 -0.171 0.000 0.997 4 E CA -0.629 55.703 56.400 -0.112 0.000 0.817 4 E CB 1.256 30.915 29.700 -0.069 0.000 1.096 4 E HN 0.389 nan 8.360 nan 0.000 0.393 5 T N 3.066 117.378 114.554 -0.403 0.000 2.797 5 T HA 0.460 4.810 4.350 -0.001 0.000 0.279 5 T C -0.925 173.360 174.700 -0.692 0.000 0.991 5 T CA -0.531 61.336 62.100 -0.389 0.000 0.979 5 T CB 0.241 68.947 68.868 -0.270 0.000 0.943 5 T HN 0.196 nan 8.240 nan 0.000 0.444 6 F N 1.678 121.179 119.950 -0.747 0.000 2.493 6 F HA 0.641 5.168 4.527 -0.001 0.000 0.329 6 F C 0.530 175.861 175.800 -0.782 0.000 1.126 6 F CA -1.302 56.205 58.000 -0.822 0.000 0.937 6 F CB 1.187 39.413 39.000 -1.290 0.000 1.146 6 F HN 0.625 nan 8.300 nan 0.000 0.442 7 A N 3.223 125.888 122.820 -0.258 0.000 2.440 7 A HA 0.463 4.783 4.320 -0.001 0.000 0.251 7 A C -0.543 177.022 177.584 -0.030 0.000 1.089 7 A CA -0.314 51.637 52.037 -0.143 0.000 0.779 7 A CB -0.169 18.805 19.000 -0.045 0.000 1.022 7 A HN 0.535 nan 8.150 nan 0.000 0.492 8 F N 2.419 122.447 119.950 0.131 0.000 2.608 8 F HA 0.013 4.540 4.527 -0.001 0.000 0.380 8 F C 1.177 177.055 175.800 0.131 0.000 1.083 8 F CA 0.687 58.813 58.000 0.209 0.000 1.266 8 F CB 0.235 39.331 39.000 0.159 0.000 1.076 8 F HN 0.546 nan 8.300 nan 0.000 0.574 9 N N 1.806 120.719 118.700 0.355 0.000 2.399 9 N HA 0.189 4.928 4.740 -0.001 0.000 0.250 9 N C 0.952 176.556 175.510 0.156 0.000 1.272 9 N CA 0.377 53.552 53.050 0.210 0.000 0.928 9 N CB 0.762 39.356 38.487 0.180 0.000 1.158 9 N HN 0.662 nan 8.380 nan 0.000 0.463 10 A N 0.583 123.463 122.820 0.099 0.000 1.972 10 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 10 A C 1.550 179.156 177.584 0.037 0.000 1.169 10 A CA 1.712 53.784 52.037 0.059 0.000 0.635 10 A CB -0.403 18.625 19.000 0.046 0.000 0.810 10 A HN 0.819 nan 8.150 nan 0.000 0.446 11 D N 0.451 120.881 120.400 0.049 0.000 2.117 11 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 11 D C 1.724 178.019 176.300 -0.009 0.000 0.982 11 D CA 1.146 55.165 54.000 0.031 0.000 0.828 11 D CB -0.565 40.264 40.800 0.049 0.000 0.967 11 D HN 0.357 nan 8.370 nan 0.000 0.464 12 I N 0.806 121.372 120.570 -0.005 0.000 2.315 12 I HA -0.146 4.023 4.170 -0.001 0.000 0.248 12 I C 2.625 178.580 176.117 -0.271 0.000 1.117 12 I CA 0.618 61.835 61.300 -0.138 0.000 1.404 12 I CB -0.897 37.086 38.000 -0.028 0.000 1.071 12 I HN 0.023 nan 8.210 nan 0.000 0.419 13 R N 1.376 121.781 120.500 -0.158 0.000 2.091 13 R HA -0.214 4.125 4.340 -0.001 0.000 0.238 13 R C 2.283 178.496 176.300 -0.145 0.000 1.136 13 R CA 1.806 57.797 56.100 -0.181 0.000 0.959 13 R CB -0.623 29.640 30.300 -0.063 0.000 0.856 13 R HN 0.429 nan 8.270 nan 0.000 0.437 14 Q N -0.632 119.118 119.800 -0.083 0.000 2.123 14 Q HA -0.094 4.245 4.340 -0.001 0.000 0.199 14 Q C 1.909 177.875 176.000 -0.057 0.000 0.966 14 Q CA 1.337 57.108 55.803 -0.053 0.000 0.845 14 Q CB -0.146 28.582 28.738 -0.017 0.000 0.907 14 Q HN 0.352 nan 8.270 nan 0.000 0.439 15 L N 0.356 121.532 121.223 -0.077 0.000 2.012 15 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 15 L C 2.078 178.904 176.870 -0.074 0.000 1.073 15 L CA 1.855 56.662 54.840 -0.056 0.000 0.748 15 L CB -0.398 41.619 42.059 -0.071 0.000 0.891 15 L HN 0.319 nan 8.230 nan 0.000 0.431 16 M N -1.217 118.268 119.600 -0.192 0.000 2.108 16 M HA -0.227 4.252 4.480 -0.001 0.000 0.261 16 M C 2.284 178.545 176.300 -0.065 0.000 1.066 16 M CA 2.035 57.231 55.300 -0.175 0.000 1.107 16 M CB -0.514 31.877 32.600 -0.349 0.000 1.356 16 M HN 0.303 nan 8.290 nan 0.000 0.406 17 S N 0.861 116.516 115.700 -0.074 0.000 2.368 17 S HA -0.125 4.344 4.470 -0.001 0.000 0.225 17 S C 1.745 176.346 174.600 0.001 0.000 1.030 17 S CA 1.126 59.303 58.200 -0.039 0.000 0.999 17 S CB -0.404 62.767 63.200 -0.048 0.000 0.844 17 S HN 0.320 nan 8.310 nan 0.000 0.459 18 L N 2.028 123.258 121.223 0.012 0.000 2.017 18 L HA 0.005 4.344 4.340 -0.001 0.000 0.208 18 L C 1.928 178.857 176.870 0.099 0.000 1.073 18 L CA 1.556 56.419 54.840 0.039 0.000 0.745 18 L CB -0.672 41.414 42.059 0.045 0.000 0.894 18 L HN 0.291 nan 8.230 nan 0.000 0.432 19 I N -0.891 119.769 120.570 0.150 0.000 2.208 19 I HA -0.349 3.820 4.170 -0.001 0.000 0.245 19 I C 2.427 178.732 176.117 0.313 0.000 1.097 19 I CA 1.638 63.114 61.300 0.294 0.000 1.363 19 I CB -0.225 37.901 38.000 0.210 0.000 1.051 19 I HN 0.263 nan 8.210 nan 0.000 0.413 20 I N 0.587 121.272 120.570 0.191 0.000 2.252 20 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 20 I C 2.216 178.425 176.117 0.154 0.000 1.102 20 I CA 1.523 62.947 61.300 0.207 0.000 1.385 20 I CB -0.398 37.664 38.000 0.105 0.000 1.064 20 I HN 0.297 nan 8.210 nan 0.000 0.414 21 N N 0.018 118.755 118.700 0.060 0.000 2.331 21 N HA -0.131 4.608 4.740 -0.001 0.000 0.180 21 N C 1.580 177.077 175.510 -0.022 0.000 1.019 21 N CA 1.492 54.545 53.050 0.005 0.000 0.881 21 N CB 0.112 38.585 38.487 -0.022 0.000 0.972 21 N HN 0.154 nan 8.380 nan 0.000 0.435 22 T N -1.561 112.953 114.554 -0.066 0.000 3.009 22 T HA 0.133 4.482 4.350 -0.001 0.000 0.258 22 T C 0.336 174.721 174.700 -0.526 0.000 1.063 22 T CA 0.708 62.590 62.100 -0.363 0.000 1.139 22 T CB -0.024 68.491 68.868 -0.589 0.000 0.890 22 T HN 0.188 nan 8.240 nan 0.000 0.471 23 F N -0.864 119.142 119.950 0.093 0.000 2.724 23 F HA 0.410 4.935 4.527 -0.002 0.000 0.310 23 F C 1.095 176.962 175.800 0.112 0.000 1.107 23 F CA -1.069 56.981 58.000 0.083 0.000 1.218 23 F CB 0.128 39.159 39.000 0.053 0.000 1.042 23 F HN 0.020 nan 8.300 nan 0.000 0.540 24 Y N 1.250 121.633 120.300 0.138 0.000 2.333 24 Y HA -0.218 4.331 4.550 -0.001 0.000 0.290 24 Y C 2.490 178.450 175.900 0.100 0.000 1.144 24 Y CA 1.670 59.835 58.100 0.108 0.000 1.228 24 Y CB -0.088 38.412 38.460 0.067 0.000 0.985 24 Y HN 0.118 nan 8.280 nan 0.000 0.542 25 S N -1.658 114.136 115.700 0.156 0.000 2.548 25 S HA 0.000 4.469 4.470 -0.001 0.000 0.215 25 S C 0.772 175.427 174.600 0.091 0.000 0.976 25 S CA 0.108 58.365 58.200 0.096 0.000 0.908 25 S CB -0.291 62.964 63.200 0.092 0.000 0.781 25 S HN 0.538 nan 8.310 nan 0.000 0.519 26 N N 0.732 119.511 118.700 0.133 0.000 2.679 26 N HA 0.258 4.997 4.740 -0.001 0.000 0.302 26 N C 0.399 176.004 175.510 0.159 0.000 1.941 26 N CA -0.223 52.925 53.050 0.164 0.000 0.875 26 N CB 0.283 38.902 38.487 0.220 0.000 1.278 26 N HN 0.168 nan 8.380 nan 0.000 0.490 27 K N 0.369 120.829 120.400 0.101 0.000 2.283 27 K HA -0.148 4.172 4.320 -0.001 0.000 0.202 27 K C 1.565 178.237 176.600 0.120 0.000 1.048 27 K CA 1.046 57.372 56.287 0.066 0.000 0.948 27 K CB 0.152 32.647 32.500 -0.008 0.000 0.742 27 K HN 0.562 nan 8.250 nan 0.000 0.458 28 E N 1.772 122.071 120.200 0.165 0.000 2.265 28 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 28 E C 1.871 178.416 176.600 -0.093 0.000 0.996 28 E CA 1.025 57.506 56.400 0.134 0.000 0.832 28 E CB -0.745 29.114 29.700 0.265 0.000 0.756 28 E HN 0.532 nan 8.360 nan 0.000 0.491 29 I N -0.187 120.302 120.570 -0.134 0.000 2.700 29 I HA -0.165 4.004 4.170 -0.001 0.000 0.261 29 I C 2.403 178.300 176.117 -0.366 0.000 1.219 29 I CA 0.793 61.881 61.300 -0.353 0.000 1.463 29 I CB -0.836 36.943 38.000 -0.369 0.000 1.092 29 I HN 0.102 nan 8.210 nan 0.000 0.452 30 F N 1.460 121.212 119.950 -0.329 0.000 2.120 30 F HA -0.208 4.318 4.527 -0.002 0.000 0.300 30 F C 1.970 177.598 175.800 -0.288 0.000 1.095 30 F CA 1.516 59.317 58.000 -0.332 0.000 1.249 30 F CB -0.990 37.802 39.000 -0.347 0.000 0.995 30 F HN 0.148 nan 8.300 nan 0.000 0.480 31 L N 1.183 121.413 121.223 -1.654 0.000 2.056 31 L HA -0.071 4.268 4.340 -0.001 0.000 0.207 31 L C 2.788 179.350 176.870 -0.514 0.000 1.078 31 L CA 1.771 55.903 54.840 -1.181 0.000 0.749 31 L CB -1.037 40.382 42.059 -1.067 0.000 0.901 31 L HN 0.312 nan 8.230 nan 0.000 0.433 32 R N -0.623 119.623 120.500 -0.423 0.000 2.096 32 R HA -0.191 4.148 4.340 -0.001 0.000 0.240 32 R C 2.054 178.211 176.300 -0.237 0.000 1.139 32 R CA 1.785 57.726 56.100 -0.265 0.000 0.952 32 R CB -0.169 29.934 30.300 -0.327 0.000 0.854 32 R HN 0.405 nan 8.270 nan 0.000 0.436 33 E N 0.696 120.726 120.200 -0.283 0.000 2.072 33 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 33 E C 2.146 178.610 176.600 -0.227 0.000 0.985 33 E CA 1.013 57.266 56.400 -0.245 0.000 0.801 33 E CB -0.218 29.322 29.700 -0.266 0.000 0.750 33 E HN 0.435 nan 8.360 nan 0.000 0.452 34 L N 0.348 121.440 121.223 -0.219 0.000 2.056 34 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 34 L C 2.530 179.330 176.870 -0.117 0.000 1.078 34 L CA 0.823 55.564 54.840 -0.165 0.000 0.749 34 L CB -0.365 41.626 42.059 -0.113 0.000 0.901 34 L HN 0.075 nan 8.230 nan 0.000 0.433 35 I N -1.012 119.490 120.570 -0.113 0.000 2.315 35 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 35 I C 2.829 178.922 176.117 -0.039 0.000 1.117 35 I CA 1.113 62.381 61.300 -0.053 0.000 1.404 35 I CB -0.224 37.753 38.000 -0.039 0.000 1.071 35 I HN 0.218 nan 8.210 nan 0.000 0.419 36 S N 1.193 116.850 115.700 -0.072 0.000 2.356 36 S HA -0.191 4.279 4.470 -0.001 0.000 0.223 36 S C 1.904 176.467 174.600 -0.061 0.000 1.032 36 S CA 1.723 59.890 58.200 -0.056 0.000 1.005 36 S CB -0.249 62.901 63.200 -0.084 0.000 0.867 36 S HN 0.390 nan 8.310 nan 0.000 0.449 37 N N 1.681 120.309 118.700 -0.120 0.000 2.120 37 N HA 0.022 4.761 4.740 -0.001 0.000 0.188 37 N C 1.872 177.378 175.510 -0.006 0.000 1.024 37 N CA 1.405 54.384 53.050 -0.119 0.000 0.852 37 N CB -0.880 37.375 38.487 -0.387 0.000 1.003 37 N HN 0.521 nan 8.380 nan 0.000 0.424 38 A N -0.012 122.794 122.820 -0.023 0.000 1.902 38 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 38 A C 2.436 179.969 177.584 -0.085 0.000 1.181 38 A CA 1.959 53.978 52.037 -0.030 0.000 0.623 38 A CB -1.013 17.973 19.000 -0.023 0.000 0.818 38 A HN 0.327 nan 8.150 nan 0.000 0.443 39 S N -0.202 115.483 115.700 -0.025 0.000 2.370 39 S HA -0.207 4.263 4.470 -0.001 0.000 0.226 39 S C 1.651 176.257 174.600 0.012 0.000 1.033 39 S CA 1.824 60.049 58.200 0.042 0.000 1.011 39 S CB -0.565 62.733 63.200 0.163 0.000 0.852 39 S HN 0.564 nan 8.310 nan 0.000 0.457 40 D N 1.373 121.777 120.400 0.005 0.000 2.117 40 D HA -0.011 4.628 4.640 -0.001 0.000 0.197 40 D C 2.219 178.493 176.300 -0.043 0.000 0.987 40 D CA 1.371 55.373 54.000 0.004 0.000 0.829 40 D CB -0.689 40.121 40.800 0.017 0.000 0.961 40 D HN 0.507 nan 8.370 nan 0.000 0.460 41 A N 0.358 123.138 122.820 -0.067 0.000 1.930 41 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 41 A C 2.359 179.817 177.584 -0.210 0.000 1.175 41 A CA 0.780 52.755 52.037 -0.104 0.000 0.627 41 A CB -0.648 18.304 19.000 -0.080 0.000 0.815 41 A HN 0.194 nan 8.150 nan 0.000 0.443 42 L N -0.720 120.270 121.223 -0.388 0.000 2.072 42 L HA -0.150 4.190 4.340 -0.001 0.000 0.205 42 L C 2.098 178.613 176.870 -0.591 0.000 1.079 42 L CA 1.175 55.562 54.840 -0.756 0.000 0.752 42 L CB -0.534 40.565 42.059 -1.600 0.000 0.906 42 L HN 0.259 nan 8.230 nan 0.000 0.436 43 D N 0.229 120.499 120.400 -0.216 0.000 2.116 43 D HA -0.238 4.401 4.640 -0.001 0.000 0.193 43 D C 2.118 178.416 176.300 -0.002 0.000 0.998 43 D CA 1.341 55.381 54.000 0.067 0.000 0.836 43 D CB 0.025 40.882 40.800 0.095 0.000 0.951 43 D HN 0.186 nan 8.370 nan 0.000 0.449 44 K N -0.119 120.257 120.400 -0.040 0.000 2.001 44 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 44 K C 2.135 178.750 176.600 0.025 0.000 1.048 44 K CA 0.698 56.990 56.287 0.009 0.000 0.932 44 K CB -0.216 32.275 32.500 -0.016 0.000 0.715 44 K HN -0.000 nan 8.250 nan 0.000 0.437 45 I N 1.448 121.992 120.570 -0.043 0.000 2.315 45 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 45 I C 2.302 178.442 176.117 0.037 0.000 1.117 45 I CA 1.293 62.600 61.300 0.012 0.000 1.404 45 I CB -0.282 37.745 38.000 0.046 0.000 1.071 45 I HN 0.137 nan 8.210 nan 0.000 0.419 46 R N -0.917 119.490 120.500 -0.154 0.000 2.073 46 R HA -0.266 4.073 4.340 -0.001 0.000 0.234 46 R C 2.487 178.816 176.300 0.047 0.000 1.134 46 R CA 1.992 57.986 56.100 -0.177 0.000 0.952 46 R CB -0.724 29.302 30.300 -0.458 0.000 0.850 46 R HN 0.453 nan 8.270 nan 0.000 0.433 47 Y N 1.725 122.000 120.300 -0.041 0.000 2.114 47 Y HA -0.176 4.373 4.550 -0.002 0.000 0.284 47 Y C 1.814 177.720 175.900 0.010 0.000 1.143 47 Y CA 2.098 60.193 58.100 -0.008 0.000 1.135 47 Y CB -0.179 38.273 38.460 -0.012 0.000 0.980 47 Y HN 0.180 nan 8.280 nan 0.000 0.499 48 E N -0.630 119.558 120.200 -0.020 0.000 2.209 48 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 48 E C 2.178 178.717 176.600 -0.102 0.000 0.993 48 E CA 1.431 57.774 56.400 -0.095 0.000 0.819 48 E CB -0.248 29.461 29.700 0.015 0.000 0.745 48 E HN 0.582 nan 8.360 nan 0.000 0.477 49 S N 0.144 115.827 115.700 -0.029 0.000 2.501 49 S HA 0.044 4.514 4.470 -0.001 0.000 0.220 49 S C 1.911 176.504 174.600 -0.010 0.000 0.997 49 S CA -0.069 58.140 58.200 0.015 0.000 0.919 49 S CB -0.183 63.089 63.200 0.121 0.000 0.778 49 S HN 0.147 nan 8.310 nan 0.000 0.523 50 I N 2.713 123.246 120.570 -0.061 0.000 2.361 50 I HA -0.139 4.030 4.170 -0.001 0.000 0.251 50 I C 2.557 178.628 176.117 -0.077 0.000 1.133 50 I CA 1.687 62.951 61.300 -0.059 0.000 1.413 50 I CB -0.431 37.515 38.000 -0.089 0.000 1.073 50 I HN 0.585 nan 8.210 nan 0.000 0.424 51 T N -4.261 110.220 114.554 -0.122 0.000 3.054 51 T HA 0.090 4.439 4.350 -0.001 0.000 0.255 51 T C 0.360 175.022 174.700 -0.063 0.000 1.035 51 T CA -0.197 61.846 62.100 -0.094 0.000 0.941 51 T CB 0.207 69.002 68.868 -0.122 0.000 1.026 51 T HN 0.037 nan 8.240 nan 0.000 0.533 52 D N 1.762 122.129 120.400 -0.054 0.000 2.586 52 D HA 0.188 4.828 4.640 -0.001 0.000 0.254 52 D C 1.276 177.566 176.300 -0.017 0.000 1.248 52 D CA -0.043 53.937 54.000 -0.033 0.000 0.843 52 D CB 1.113 41.892 40.800 -0.034 0.000 1.332 52 D HN 0.209 nan 8.370 nan 0.000 0.523 53 T N -0.637 113.909 114.554 -0.013 0.000 2.929 53 T HA -0.177 4.172 4.350 -0.001 0.000 0.271 53 T C 1.591 176.286 174.700 -0.010 0.000 1.085 53 T CA 0.981 63.077 62.100 -0.006 0.000 1.125 53 T CB -0.017 68.846 68.868 -0.008 0.000 0.874 53 T HN 0.284 nan 8.240 nan 0.000 0.494 54 Q N 0.834 120.627 119.800 -0.011 0.000 2.291 54 Q HA -0.028 4.311 4.340 -0.001 0.000 0.206 54 Q C 2.212 178.206 176.000 -0.011 0.000 0.976 54 Q CA 0.991 56.787 55.803 -0.012 0.000 0.875 54 Q CB -0.197 28.535 28.738 -0.011 0.000 0.927 54 Q HN 0.594 nan 8.270 nan 0.000 0.450 55 K N 0.207 120.603 120.400 -0.006 0.000 2.362 55 K HA -0.068 4.252 4.320 -0.001 0.000 0.200 55 K C 1.432 178.031 176.600 -0.001 0.000 1.046 55 K CA 0.626 56.912 56.287 -0.001 0.000 0.952 55 K CB 0.145 32.648 32.500 0.006 0.000 0.753 55 K HN 0.236 nan 8.250 nan 0.000 0.466 56 L N 0.277 121.494 121.223 -0.010 0.000 2.592 56 L HA 0.033 4.372 4.340 -0.001 0.000 0.227 56 L C 1.715 178.555 176.870 -0.051 0.000 1.127 56 L CA -0.040 54.777 54.840 -0.039 0.000 0.884 56 L CB 0.046 42.064 42.059 -0.068 0.000 1.065 56 L HN 0.041 nan 8.230 nan 0.000 0.457 57 S N 1.163 116.844 115.700 -0.032 0.000 2.389 57 S HA -0.296 4.174 4.470 -0.001 0.000 0.231 57 S C 2.130 176.712 174.600 -0.030 0.000 1.052 57 S CA 1.827 60.010 58.200 -0.029 0.000 1.053 57 S CB -0.176 63.013 63.200 -0.019 0.000 0.886 57 S HN 0.585 nan 8.310 nan 0.000 0.456 58 A N -0.261 122.542 122.820 -0.028 0.000 2.119 58 A HA 0.210 4.529 4.320 -0.001 0.000 0.216 58 A C 0.786 178.354 177.584 -0.027 0.000 1.152 58 A CA 0.699 52.723 52.037 -0.022 0.000 0.708 58 A CB 0.097 19.088 19.000 -0.015 0.000 0.805 58 A HN 0.351 nan 8.150 nan 0.000 0.460 59 E N -1.494 118.675 120.200 -0.052 0.000 2.651 59 E HA 0.269 4.618 4.350 -0.001 0.000 0.360 59 E C -2.764 173.745 176.600 -0.150 0.000 0.932 59 E CA -1.098 55.263 56.400 -0.065 0.000 0.761 59 E CB 0.980 30.650 29.700 -0.050 0.000 1.462 59 E HN 0.009 nan 8.360 nan 0.000 0.392 60 P HA 0.046 nan 4.420 nan 0.000 0.227 60 P C -0.408 176.638 177.300 -0.424 0.000 1.161 60 P CA 0.508 63.459 63.100 -0.248 0.000 0.788 60 P CB 0.343 31.956 31.700 -0.146 0.000 0.822 61 E N 0.250 120.282 120.200 -0.279 0.000 2.266 61 E HA 0.258 4.607 4.350 -0.001 0.000 0.277 61 E C -0.423 175.966 176.600 -0.352 0.000 1.018 61 E CA -0.509 55.757 56.400 -0.224 0.000 0.840 61 E CB 0.700 30.457 29.700 0.094 0.000 1.082 61 E HN 0.174 nan 8.360 nan 0.000 0.395 62 F N 2.937 122.899 119.950 0.021 0.000 2.410 62 F HA 0.442 4.968 4.527 -0.002 0.000 0.349 62 F C 0.093 175.902 175.800 0.015 0.000 1.117 62 F CA -0.971 56.958 58.000 -0.119 0.000 1.104 62 F CB 0.587 39.599 39.000 0.021 0.000 1.122 62 F HN 0.329 nan 8.300 nan 0.000 0.483 63 F N 1.315 121.327 119.950 0.104 0.000 2.693 63 F HA 0.759 5.285 4.527 -0.001 0.000 0.309 63 F C -1.949 173.851 175.800 0.001 0.000 1.129 63 F CA -1.971 56.054 58.000 0.041 0.000 0.948 63 F CB 1.056 40.025 39.000 -0.051 0.000 1.315 63 F HN 0.203 nan 8.300 nan 0.000 0.447 64 I N 2.689 123.450 120.570 0.319 0.000 2.439 64 I HA 0.527 4.696 4.170 -0.001 0.000 0.285 64 I C -0.770 175.487 176.117 0.233 0.000 1.021 64 I CA -0.681 60.758 61.300 0.233 0.000 1.091 64 I CB 2.052 40.135 38.000 0.138 0.000 1.242 64 I HN 0.599 nan 8.210 nan 0.000 0.439 65 R N 6.485 127.130 120.500 0.240 0.000 2.445 65 R HA 0.721 5.060 4.340 -0.001 0.000 0.308 65 R C -1.011 175.442 176.300 0.256 0.000 0.961 65 R CA -0.706 55.513 56.100 0.198 0.000 0.862 65 R CB 2.326 32.658 30.300 0.053 0.000 1.144 65 R HN 0.524 nan 8.270 nan 0.000 0.447 66 I N 4.605 125.363 120.570 0.313 0.000 2.406 66 I HA 0.394 4.563 4.170 -0.001 0.000 0.290 66 I C -0.387 175.880 176.117 0.250 0.000 0.999 66 I CA -0.570 60.869 61.300 0.233 0.000 1.124 66 I CB 1.571 39.675 38.000 0.174 0.000 1.289 66 I HN 0.450 nan 8.210 nan 0.000 0.441 67 I N 7.921 128.595 120.570 0.172 0.000 2.493 67 I HA 0.341 4.510 4.170 -0.001 0.000 0.279 67 I C -2.593 173.571 176.117 0.078 0.000 1.045 67 I CA -1.852 59.514 61.300 0.109 0.000 1.106 67 I CB 1.502 39.528 38.000 0.042 0.000 1.216 67 I HN 0.229 nan 8.210 nan 0.000 0.459 68 P HA 0.240 nan 4.420 nan 0.000 0.278 68 P C -0.985 176.345 177.300 0.050 0.000 1.238 68 P CA -0.172 62.970 63.100 0.069 0.000 0.794 68 P CB 0.997 32.740 31.700 0.072 0.000 0.955 69 D N 1.725 122.142 120.400 0.028 0.000 2.336 69 D HA 0.101 4.740 4.640 -0.001 0.000 0.248 69 D C 0.470 176.777 176.300 0.013 0.000 1.326 69 D CA -0.367 53.643 54.000 0.017 0.000 0.973 69 D CB 0.871 41.669 40.800 -0.003 0.000 1.255 69 D HN 0.103 nan 8.370 nan 0.000 0.558 70 K N 0.941 121.351 120.400 0.017 0.000 2.365 70 K HA -0.028 4.291 4.320 -0.001 0.000 0.199 70 K C 1.485 178.093 176.600 0.013 0.000 1.045 70 K CA 0.603 56.898 56.287 0.014 0.000 0.962 70 K CB 0.312 32.818 32.500 0.010 0.000 0.759 70 K HN 0.298 nan 8.250 nan 0.000 0.469 71 T N 2.339 116.900 114.554 0.012 0.000 2.708 71 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 71 T C 1.313 176.023 174.700 0.017 0.000 1.037 71 T CA 1.865 63.973 62.100 0.014 0.000 1.146 71 T CB -0.146 68.730 68.868 0.014 0.000 0.865 71 T HN 0.434 nan 8.240 nan 0.000 0.435 72 N N -0.213 118.495 118.700 0.014 0.000 2.177 72 N HA 0.096 4.836 4.740 -0.001 0.000 0.218 72 N C -0.377 175.141 175.510 0.014 0.000 1.182 72 N CA -0.200 52.864 53.050 0.022 0.000 0.882 72 N CB -0.357 38.145 38.487 0.026 0.000 1.052 72 N HN 0.020 nan 8.380 nan 0.000 0.519 73 N N 0.282 118.985 118.700 0.006 0.000 2.738 73 N HA -0.144 4.595 4.740 -0.001 0.000 0.249 73 N C -1.067 174.422 175.510 -0.035 0.000 1.047 73 N CA 1.518 54.572 53.050 0.006 0.000 0.707 73 N CB -1.906 36.599 38.487 0.031 0.000 0.937 73 N HN 0.768 nan 8.380 nan 0.000 0.545 74 T N -2.575 111.934 114.554 -0.076 0.000 2.856 74 T HA 0.658 5.007 4.350 -0.001 0.000 0.283 74 T C -0.181 174.487 174.700 -0.053 0.000 1.008 74 T CA -1.009 61.001 62.100 -0.150 0.000 0.997 74 T CB 2.604 71.297 68.868 -0.292 0.000 0.992 74 T HN 0.132 nan 8.240 nan 0.000 0.454 75 L N 2.528 123.734 121.223 -0.029 0.000 2.305 75 L HA 0.674 5.013 4.340 -0.001 0.000 0.284 75 L C -0.468 176.427 176.870 0.042 0.000 1.013 75 L CA -0.023 54.842 54.840 0.042 0.000 0.819 75 L CB 1.725 43.847 42.059 0.104 0.000 1.227 75 L HN 0.938 nan 8.230 nan 0.000 0.417 76 T N 6.366 120.956 114.554 0.061 0.000 2.807 76 T HA 0.621 4.970 4.350 -0.001 0.000 0.279 76 T C -0.505 174.258 174.700 0.105 0.000 0.993 76 T CA -0.287 61.857 62.100 0.073 0.000 0.970 76 T CB 1.023 69.927 68.868 0.061 0.000 0.950 76 T HN 0.314 nan 8.240 nan 0.000 0.441 77 I N 4.131 124.763 120.570 0.104 0.000 2.382 77 I HA 0.402 4.571 4.170 -0.001 0.000 0.286 77 I C 0.220 176.407 176.117 0.116 0.000 1.002 77 I CA -0.955 60.410 61.300 0.109 0.000 1.135 77 I CB 1.335 39.381 38.000 0.077 0.000 1.288 77 I HN 0.777 nan 8.210 nan 0.000 0.448 78 E N 4.713 125.001 120.200 0.146 0.000 2.288 78 E HA 0.737 5.086 4.350 -0.001 0.000 0.268 78 E C -1.678 175.026 176.600 0.172 0.000 0.885 78 E CA -0.829 55.663 56.400 0.154 0.000 0.767 78 E CB 2.639 32.448 29.700 0.182 0.000 1.220 78 E HN 0.571 nan 8.360 nan 0.000 0.427 79 D N -0.094 120.343 120.400 0.062 0.000 2.596 79 D HA 0.225 4.864 4.640 -0.001 0.000 0.234 79 D C -0.633 175.457 176.300 -0.349 0.000 1.181 79 D CA -0.941 52.981 54.000 -0.130 0.000 0.856 79 D CB 1.685 42.413 40.800 -0.120 0.000 1.498 79 D HN 0.325 nan 8.370 nan 0.000 0.446 80 S N -0.336 114.912 115.700 -0.753 0.000 2.526 80 S HA 0.467 4.936 4.470 -0.001 0.000 0.247 80 S C 0.995 175.410 174.600 -0.308 0.000 1.076 80 S CA -0.533 57.289 58.200 -0.630 0.000 1.105 80 S CB -0.371 62.206 63.200 -1.040 0.000 0.793 80 S HN 0.695 nan 8.310 nan 0.000 0.458 81 G N 1.308 109.953 108.800 -0.258 0.000 2.529 81 G HA2 0.339 4.299 3.960 -0.001 0.000 0.277 81 G HA3 0.339 4.299 3.960 -0.001 0.000 0.277 81 G C 0.709 175.534 174.900 -0.124 0.000 1.383 81 G CA -0.512 44.467 45.100 -0.201 0.000 1.050 81 G HN 0.444 nan 8.290 nan 0.000 0.526 82 I N -0.142 120.364 120.570 -0.107 0.000 2.830 82 I HA 0.174 4.343 4.170 -0.001 0.000 0.263 82 I C 1.430 177.496 176.117 -0.085 0.000 1.230 82 I CA 1.377 62.632 61.300 -0.076 0.000 1.480 82 I CB -0.606 37.354 38.000 -0.066 0.000 1.095 82 I HN 0.949 nan 8.210 nan 0.000 0.455 83 G N 1.089 109.825 108.800 -0.107 0.000 2.860 83 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.553 83 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.553 83 G C -0.493 174.316 174.900 -0.152 0.000 1.439 83 G CA -0.281 44.751 45.100 -0.114 0.000 0.879 83 G HN 0.231 nan 8.290 nan 0.000 0.545 84 M N 1.200 120.701 119.600 -0.165 0.000 2.395 84 M HA 0.457 4.936 4.480 -0.001 0.000 0.307 84 M C 0.944 177.165 176.300 -0.132 0.000 1.091 84 M CA -0.362 54.814 55.300 -0.207 0.000 0.919 84 M CB 2.424 34.822 32.600 -0.338 0.000 1.662 84 M HN 1.083 nan 8.290 nan 0.000 0.440 85 T N -1.460 113.015 114.554 -0.132 0.000 2.698 85 T HA 0.215 4.564 4.350 -0.001 0.000 0.295 85 T C 1.034 175.610 174.700 -0.208 0.000 1.007 85 T CA -0.427 61.605 62.100 -0.114 0.000 0.980 85 T CB 1.035 69.839 68.868 -0.106 0.000 1.036 85 T HN 0.829 nan 8.240 nan 0.000 0.526 86 K N 0.348 120.531 120.400 -0.362 0.000 2.032 86 K HA -0.179 4.140 4.320 -0.001 0.000 0.209 86 K C 1.968 178.376 176.600 -0.321 0.000 1.048 86 K CA 1.656 57.583 56.287 -0.599 0.000 0.927 86 K CB -0.346 31.512 32.500 -1.070 0.000 0.712 86 K HN 0.518 nan 8.250 nan 0.000 0.441 87 N N 1.489 120.049 118.700 -0.233 0.000 2.223 87 N HA -0.136 4.603 4.740 -0.001 0.000 0.185 87 N C 1.225 176.632 175.510 -0.171 0.000 1.016 87 N CA 1.251 54.205 53.050 -0.159 0.000 0.863 87 N CB -0.364 38.059 38.487 -0.107 0.000 0.983 87 N HN 0.298 nan 8.380 nan 0.000 0.429 88 D N 0.870 121.152 120.400 -0.197 0.000 2.097 88 D HA -0.073 4.566 4.640 -0.001 0.000 0.195 88 D C 2.197 178.313 176.300 -0.307 0.000 0.989 88 D CA 0.466 54.324 54.000 -0.236 0.000 0.827 88 D CB -0.352 40.298 40.800 -0.251 0.000 0.966 88 D HN 0.208 nan 8.370 nan 0.000 0.456 89 L N 0.472 121.509 121.223 -0.309 0.000 2.013 89 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 89 L C 2.549 179.224 176.870 -0.325 0.000 1.073 89 L CA 0.957 55.583 54.840 -0.357 0.000 0.753 89 L CB -0.347 41.590 42.059 -0.203 0.000 0.890 89 L HN 0.043 nan 8.230 nan 0.000 0.432 90 I N -0.428 120.005 120.570 -0.229 0.000 2.202 90 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 90 I C 2.218 178.232 176.117 -0.172 0.000 1.091 90 I CA 1.047 62.218 61.300 -0.216 0.000 1.368 90 I CB -0.423 37.435 38.000 -0.237 0.000 1.058 90 I HN 0.327 nan 8.210 nan 0.000 0.410 91 N N 1.069 119.675 118.700 -0.156 0.000 2.106 91 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 91 N C 1.602 177.031 175.510 -0.134 0.000 1.029 91 N CA 1.253 54.236 53.050 -0.113 0.000 0.848 91 N CB -0.611 37.816 38.487 -0.101 0.000 1.007 91 N HN 0.312 nan 8.380 nan 0.000 0.423 92 N N 0.607 119.176 118.700 -0.217 0.000 2.244 92 N HA 0.009 4.748 4.740 -0.001 0.000 0.183 92 N C 1.564 176.963 175.510 -0.186 0.000 1.016 92 N CA 0.591 53.508 53.050 -0.222 0.000 0.866 92 N CB -0.078 38.171 38.487 -0.397 0.000 0.980 92 N HN 0.292 nan 8.380 nan 0.000 0.430 93 L N -1.513 119.526 121.223 -0.306 0.000 2.556 93 L HA 0.305 4.644 4.340 -0.001 0.000 0.226 93 L C 1.869 178.725 176.870 -0.023 0.000 1.089 93 L CA 0.206 54.874 54.840 -0.286 0.000 0.864 93 L CB 0.168 41.692 42.059 -0.891 0.000 1.067 93 L HN 0.086 nan 8.230 nan 0.000 0.477 94 G N -0.205 108.557 108.800 -0.063 0.000 2.887 94 G HA2 0.052 4.012 3.960 -0.001 0.000 0.211 94 G HA3 0.052 4.012 3.960 -0.001 0.000 0.211 94 G C 0.595 175.599 174.900 0.173 0.000 1.152 94 G CA 0.784 45.968 45.100 0.140 0.000 0.769 94 G HN 0.325 nan 8.290 nan 0.000 0.541 95 T N -2.924 111.683 114.554 0.089 0.000 2.883 95 T HA 0.511 4.860 4.350 -0.001 0.000 0.301 95 T C 1.029 175.746 174.700 0.028 0.000 1.158 95 T CA -0.720 61.420 62.100 0.067 0.000 1.007 95 T CB 1.723 70.615 68.868 0.041 0.000 1.186 95 T HN -0.135 nan 8.240 nan 0.000 0.499 96 I N 1.053 121.625 120.570 0.003 0.000 2.233 96 I HA 0.342 4.511 4.170 -0.001 0.000 0.243 96 I C 1.402 177.411 176.117 -0.180 0.000 1.093 96 I CA 1.080 62.337 61.300 -0.073 0.000 1.380 96 I CB -0.330 37.632 38.000 -0.063 0.000 1.067 96 I HN 0.949 nan 8.210 nan 0.000 0.413 97 A N -0.472 122.281 122.820 -0.111 0.000 2.566 97 A HA 0.388 4.707 4.320 -0.001 0.000 0.290 97 A C 0.622 178.206 177.584 0.000 0.000 1.071 97 A CA -0.635 51.339 52.037 -0.105 0.000 0.658 97 A CB 0.666 19.552 19.000 -0.191 0.000 1.285 97 A HN 0.068 nan 8.150 nan 0.000 0.427 98 R N 0.034 120.546 120.500 0.020 0.000 2.148 98 R HA 0.129 4.468 4.340 -0.001 0.000 0.227 98 R C 0.424 176.761 176.300 0.063 0.000 1.103 98 R CA 1.860 57.983 56.100 0.037 0.000 0.983 98 R CB -0.019 30.299 30.300 0.030 0.000 0.874 98 R HN 0.787 nan 8.270 nan 0.000 0.451 99 S N -2.717 113.043 115.700 0.100 0.000 2.537 99 S HA 0.454 4.923 4.470 -0.001 0.000 0.271 99 S C -0.546 174.165 174.600 0.186 0.000 1.148 99 S CA -0.075 58.193 58.200 0.112 0.000 0.868 99 S CB 1.744 64.994 63.200 0.083 0.000 1.115 99 S HN 0.478 nan 8.310 nan 0.000 0.461 100 G N 2.083 110.972 108.800 0.148 0.000 2.147 100 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.244 100 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.244 100 G C 0.902 175.974 174.900 0.288 0.000 1.005 100 G CA 1.398 46.589 45.100 0.152 0.000 0.713 100 G HN 1.622 nan 8.290 nan 0.000 0.515 101 T N -1.400 113.305 114.554 0.252 0.000 2.699 101 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 101 T C 2.069 176.890 174.700 0.201 0.000 1.036 101 T CA 2.038 64.287 62.100 0.247 0.000 1.147 101 T CB -0.204 68.741 68.868 0.128 0.000 0.862 101 T HN 0.643 nan 8.240 nan 0.000 0.446 102 K N 1.735 122.208 120.400 0.121 0.000 2.044 102 K HA -0.100 4.219 4.320 -0.001 0.000 0.210 102 K C 2.614 179.249 176.600 0.058 0.000 1.049 102 K CA 1.541 57.873 56.287 0.075 0.000 0.927 102 K CB -0.726 31.801 32.500 0.045 0.000 0.713 102 K HN 0.450 nan 8.250 nan 0.000 0.443 103 A N 0.439 123.271 122.820 0.021 0.000 1.930 103 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 103 A C 1.918 179.446 177.584 -0.093 0.000 1.175 103 A CA 1.158 53.149 52.037 -0.077 0.000 0.627 103 A CB -0.734 18.160 19.000 -0.177 0.000 0.815 103 A HN 0.364 nan 8.150 nan 0.000 0.443 104 F N -0.311 119.651 119.950 0.020 0.000 2.095 104 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 104 F C 2.596 178.413 175.800 0.028 0.000 1.104 104 F CA 1.870 59.885 58.000 0.025 0.000 1.232 104 F CB -0.409 38.609 39.000 0.030 0.000 0.987 104 F HN 0.119 nan 8.300 nan 0.000 0.475 105 M N -0.694 119.030 119.600 0.206 0.000 2.200 105 M HA -0.164 4.315 4.480 -0.001 0.000 0.265 105 M C 2.035 178.382 176.300 0.078 0.000 1.066 105 M CA 1.444 56.821 55.300 0.127 0.000 1.127 105 M CB -0.475 32.182 32.600 0.094 0.000 1.379 105 M HN 0.142 nan 8.290 nan 0.000 0.420 106 E N 0.619 120.850 120.200 0.052 0.000 2.118 106 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 106 E C 2.068 178.679 176.600 0.018 0.000 0.992 106 E CA 1.339 57.752 56.400 0.022 0.000 0.804 106 E CB -0.167 29.534 29.700 0.003 0.000 0.741 106 E HN 0.501 nan 8.360 nan 0.000 0.458 107 A N 1.158 123.990 122.820 0.019 0.000 1.902 107 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 107 A C 2.181 179.794 177.584 0.048 0.000 1.181 107 A CA 1.128 53.175 52.037 0.017 0.000 0.623 107 A CB -0.580 18.419 19.000 -0.002 0.000 0.818 107 A HN 0.138 nan 8.150 nan 0.000 0.443 108 I N -0.567 120.053 120.570 0.084 0.000 2.226 108 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 108 I C 2.792 178.941 176.117 0.054 0.000 1.100 108 I CA 1.906 63.266 61.300 0.100 0.000 1.374 108 I CB -0.336 37.746 38.000 0.137 0.000 1.057 108 I HN 0.550 nan 8.210 nan 0.000 0.413 109 Q N 1.436 121.257 119.800 0.035 0.000 2.050 109 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 109 Q C 2.188 178.183 176.000 -0.009 0.000 0.980 109 Q CA 2.395 58.200 55.803 0.004 0.000 0.840 109 Q CB -0.263 28.479 28.738 0.006 0.000 0.898 109 Q HN 0.469 nan 8.270 nan 0.000 0.424 110 A N 0.103 122.923 122.820 0.000 0.000 1.930 110 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 110 A C 2.242 179.822 177.584 -0.006 0.000 1.175 110 A CA 1.797 53.830 52.037 -0.006 0.000 0.627 110 A CB -0.745 18.252 19.000 -0.005 0.000 0.815 110 A HN 0.607 nan 8.150 nan 0.000 0.443 111 S N -2.009 113.695 115.700 0.005 0.000 2.503 111 S HA 0.354 4.823 4.470 -0.001 0.000 0.217 111 S C 1.484 176.086 174.600 0.004 0.000 0.999 111 S CA 1.099 59.305 58.200 0.011 0.000 0.914 111 S CB -0.410 62.807 63.200 0.029 0.000 0.782 111 S HN 1.905 nan 8.310 nan 0.000 0.520 112 G N 1.139 109.929 108.800 -0.018 0.000 2.225 112 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.267 112 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.267 112 G C -0.331 174.564 174.900 -0.010 0.000 1.024 112 G CA 0.545 45.592 45.100 -0.088 0.000 0.784 112 G HN 0.862 nan 8.290 nan 0.000 0.507 113 D N -1.405 119.078 120.400 0.137 0.000 2.857 113 D HA 0.558 5.197 4.640 -0.001 0.000 0.227 113 D C 1.144 177.601 176.300 0.262 0.000 1.192 113 D CA -0.414 53.749 54.000 0.273 0.000 0.857 113 D CB 0.979 41.864 40.800 0.141 0.000 1.645 113 D HN 0.398 nan 8.370 nan 0.000 0.482 114 I N 0.413 121.122 120.570 0.232 0.000 4.227 114 I HA 0.194 4.363 4.170 -0.001 0.000 0.334 114 I C 1.327 177.452 176.117 0.014 0.000 1.341 114 I CA -0.147 61.210 61.300 0.095 0.000 1.123 114 I CB 0.309 38.312 38.000 0.005 0.000 1.097 114 I HN 0.260 nan 8.210 nan 0.000 0.399 115 S N 2.984 118.684 115.700 -0.000 0.000 2.399 115 S HA -0.209 4.260 4.470 -0.001 0.000 0.231 115 S C 2.135 176.734 174.600 -0.001 0.000 1.022 115 S CA 1.342 59.525 58.200 -0.029 0.000 0.983 115 S CB -0.639 62.540 63.200 -0.035 0.000 0.803 115 S HN 0.705 nan 8.310 nan 0.000 0.480 116 M N 0.771 120.387 119.600 0.027 0.000 2.117 116 M HA 0.165 4.644 4.480 -0.001 0.000 0.262 116 M C 0.670 177.000 176.300 0.051 0.000 1.065 116 M CA 1.110 56.430 55.300 0.034 0.000 1.114 116 M CB -0.973 31.652 32.600 0.042 0.000 1.361 116 M HN 0.143 nan 8.290 nan 0.000 0.408 117 I N 1.845 122.460 120.570 0.074 0.000 2.588 117 I HA 0.078 4.247 4.170 -0.001 0.000 0.283 117 I C 1.541 177.693 176.117 0.058 0.000 1.119 117 I CA 0.020 61.389 61.300 0.115 0.000 1.419 117 I CB 1.201 39.296 38.000 0.157 0.000 1.394 117 I HN 0.347 nan 8.210 nan 0.000 0.562 118 G N 4.775 113.619 108.800 0.072 0.000 2.744 118 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.211 118 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.211 118 G C 0.597 175.498 174.900 0.002 0.000 1.146 118 G CA -0.208 44.910 45.100 0.031 0.000 0.787 118 G HN 0.548 nan 8.290 nan 0.000 0.534 119 Q N 0.106 119.884 119.800 -0.036 0.000 2.269 119 Q HA 0.004 4.343 4.340 -0.001 0.000 0.300 119 Q C 0.703 176.690 176.000 -0.020 0.000 1.070 119 Q CA -0.342 55.411 55.803 -0.082 0.000 0.957 119 Q CB 0.648 29.230 28.738 -0.260 0.000 1.131 119 Q HN 0.339 nan 8.270 nan 0.000 0.377 120 F N 3.289 123.164 119.950 -0.124 0.000 2.065 120 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 120 F C 1.927 177.665 175.800 -0.103 0.000 1.112 120 F CA 2.329 60.253 58.000 -0.128 0.000 1.212 120 F CB -0.218 38.670 39.000 -0.186 0.000 0.975 120 F HN 0.707 nan 8.300 nan 0.000 0.476 121 G N -0.289 108.580 108.800 0.115 0.000 2.440 121 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 121 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 121 G C 1.737 176.736 174.900 0.165 0.000 1.154 121 G CA 1.194 46.370 45.100 0.128 0.000 0.767 121 G HN 0.362 nan 8.290 nan 0.000 0.552 122 V N 1.496 121.449 119.914 0.065 0.000 2.332 122 V HA -0.120 3.999 4.120 -0.001 0.000 0.248 122 V C 3.103 179.196 176.094 -0.001 0.000 1.055 122 V CA 2.178 64.513 62.300 0.059 0.000 1.038 122 V CB -1.024 30.805 31.823 0.009 0.000 0.651 122 V HN 0.456 nan 8.190 nan 0.000 0.450 123 G N -1.173 107.562 108.800 -0.108 0.000 2.394 123 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.215 123 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.215 123 G C 1.549 176.316 174.900 -0.223 0.000 1.165 123 G CA 0.853 45.837 45.100 -0.194 0.000 0.784 123 G HN 0.505 nan 8.290 nan 0.000 0.535 124 F N 0.620 120.297 119.950 -0.455 0.000 2.134 124 F HA -0.056 4.470 4.527 -0.001 0.000 0.299 124 F C 2.212 177.807 175.800 -0.342 0.000 1.097 124 F CA 1.059 58.745 58.000 -0.524 0.000 1.264 124 F CB -0.127 38.437 39.000 -0.727 0.000 1.001 124 F HN 0.159 nan 8.300 nan 0.000 0.479 125 Y N 0.790 121.023 120.300 -0.112 0.000 2.616 125 Y HA -0.091 4.458 4.550 -0.002 0.000 0.296 125 Y C 2.778 178.622 175.900 -0.092 0.000 1.154 125 Y CA 0.884 58.944 58.100 -0.067 0.000 1.325 125 Y CB -1.057 37.464 38.460 0.103 0.000 1.007 125 Y HN 0.245 nan 8.280 nan 0.000 0.542 126 S N -0.717 114.938 115.700 -0.076 0.000 2.469 126 S HA -0.190 4.279 4.470 -0.001 0.000 0.238 126 S C 2.270 176.783 174.600 -0.145 0.000 0.998 126 S CA 0.649 58.786 58.200 -0.104 0.000 0.957 126 S CB -0.546 62.531 63.200 -0.205 0.000 0.764 126 S HN 0.365 nan 8.310 nan 0.000 0.514 127 A N 0.873 123.498 122.820 -0.326 0.000 1.978 127 A HA -0.022 4.297 4.320 -0.001 0.000 0.220 127 A C 1.766 179.063 177.584 -0.477 0.000 1.170 127 A CA 1.248 52.999 52.037 -0.476 0.000 0.636 127 A CB -1.112 17.419 19.000 -0.781 0.000 0.810 127 A HN 0.672 nan 8.150 nan 0.000 0.448 128 Y N -0.157 120.035 120.300 -0.179 0.000 2.632 128 Y HA 0.098 4.647 4.550 -0.001 0.000 0.301 128 Y C 1.786 177.659 175.900 -0.046 0.000 1.172 128 Y CA 0.257 58.315 58.100 -0.070 0.000 1.328 128 Y CB -0.365 38.110 38.460 0.026 0.000 1.016 128 Y HN 0.212 nan 8.280 nan 0.000 0.529 129 L N -0.733 120.490 121.223 -0.001 0.000 2.141 129 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 129 L C 1.864 178.652 176.870 -0.136 0.000 1.094 129 L CA 1.269 56.098 54.840 -0.019 0.000 0.763 129 L CB -0.246 41.785 42.059 -0.046 0.000 0.908 129 L HN 0.299 nan 8.230 nan 0.000 0.437 130 V N -5.641 114.094 119.914 -0.300 0.000 3.548 130 V HA 0.510 4.629 4.120 -0.001 0.000 0.279 130 V C 0.607 176.557 176.094 -0.240 0.000 1.446 130 V CA 0.001 62.096 62.300 -0.342 0.000 1.023 130 V CB 0.051 31.424 31.823 -0.749 0.000 0.820 130 V HN 0.083 nan 8.190 nan 0.000 0.438 131 A N 1.657 124.337 122.820 -0.234 0.000 2.340 131 A HA 0.734 5.053 4.320 -0.001 0.000 0.331 131 A C 0.171 177.786 177.584 0.053 0.000 1.140 131 A CA 0.231 52.189 52.037 -0.132 0.000 0.801 131 A CB 1.466 20.306 19.000 -0.267 0.000 1.234 131 A HN 0.460 nan 8.150 nan 0.000 0.469 132 D N -0.697 119.797 120.400 0.157 0.000 2.398 132 D HA 0.122 4.761 4.640 -0.001 0.000 0.210 132 D C 0.222 176.757 176.300 0.391 0.000 1.094 132 D CA 0.515 54.680 54.000 0.275 0.000 0.839 132 D CB 0.129 41.049 40.800 0.200 0.000 0.963 132 D HN 0.470 nan 8.370 nan 0.000 0.506 133 H N -0.377 118.816 119.070 0.206 0.000 3.026 133 H HA 0.470 5.025 4.556 -0.002 0.000 0.352 133 H C -1.941 173.508 175.328 0.201 0.000 1.090 133 H CA -0.657 55.520 56.048 0.215 0.000 1.268 133 H CB 2.153 31.918 29.762 0.004 0.000 1.816 133 H HN -0.174 nan 8.280 nan 0.000 0.518 134 V N 5.037 124.893 119.914 -0.096 0.000 2.656 134 V HA 0.354 4.473 4.120 -0.001 0.000 0.307 134 V C -0.300 175.940 176.094 0.244 0.000 1.051 134 V CA -0.792 61.574 62.300 0.109 0.000 0.893 134 V CB 2.007 33.834 31.823 0.006 0.000 0.999 134 V HN 0.463 nan 8.190 nan 0.000 0.426 135 V N 4.705 124.828 119.914 0.348 0.000 2.459 135 V HA 0.549 4.668 4.120 -0.001 0.000 0.295 135 V C -0.401 175.918 176.094 0.375 0.000 1.029 135 V CA -0.600 61.928 62.300 0.381 0.000 0.874 135 V CB 2.049 34.083 31.823 0.350 0.000 0.985 135 V HN 0.613 nan 8.190 nan 0.000 0.438 136 V N 6.429 126.596 119.914 0.422 0.000 2.378 136 V HA 0.514 4.633 4.120 -0.001 0.000 0.288 136 V C -0.265 175.950 176.094 0.202 0.000 1.016 136 V CA -0.343 62.105 62.300 0.246 0.000 0.840 136 V CB 1.538 33.390 31.823 0.048 0.000 0.994 136 V HN 0.678 nan 8.190 nan 0.000 0.431 137 I N 3.730 124.387 120.570 0.146 0.000 2.354 137 I HA 0.620 4.789 4.170 -0.001 0.000 0.292 137 I C 0.146 176.306 176.117 0.071 0.000 0.989 137 I CA 0.073 61.445 61.300 0.119 0.000 1.188 137 I CB 1.855 39.921 38.000 0.110 0.000 1.342 137 I HN 0.600 nan 8.210 nan 0.000 0.457 138 S N 4.781 120.518 115.700 0.062 0.000 2.546 138 S HA 0.669 5.138 4.470 -0.001 0.000 0.274 138 S C -1.217 173.405 174.600 0.036 0.000 1.121 138 S CA -0.658 57.550 58.200 0.015 0.000 0.887 138 S CB 1.598 64.763 63.200 -0.058 0.000 1.094 138 S HN 0.525 nan 8.310 nan 0.000 0.474 139 K N 2.993 123.398 120.400 0.008 0.000 2.578 139 K HA 0.438 4.757 4.320 -0.001 0.000 0.250 139 K C -1.275 175.319 176.600 -0.011 0.000 0.955 139 K CA -0.523 55.775 56.287 0.018 0.000 0.825 139 K CB 1.045 33.556 32.500 0.017 0.000 1.151 139 K HN 0.593 nan 8.250 nan 0.000 0.432 140 N N 3.280 121.976 118.700 -0.007 0.000 2.417 140 N HA 0.200 4.939 4.740 -0.001 0.000 0.300 140 N C 0.020 175.525 175.510 -0.008 0.000 1.102 140 N CA -0.301 52.733 53.050 -0.025 0.000 0.886 140 N CB 1.228 39.688 38.487 -0.045 0.000 1.203 140 N HN 0.554 nan 8.380 nan 0.000 0.496 141 N N 1.442 120.134 118.700 -0.013 0.000 2.184 141 N HA -0.158 4.581 4.740 -0.001 0.000 0.190 141 N C 0.068 175.579 175.510 0.001 0.000 1.011 141 N CA 1.333 54.379 53.050 -0.006 0.000 0.867 141 N CB -0.005 38.477 38.487 -0.009 0.000 0.993 141 N HN 0.609 nan 8.380 nan 0.000 0.433 142 D N -0.221 120.177 120.400 -0.003 0.000 2.340 142 D HA 0.053 4.692 4.640 -0.001 0.000 0.220 142 D C -0.068 176.241 176.300 0.016 0.000 1.039 142 D CA 0.476 54.477 54.000 0.001 0.000 0.866 142 D CB 0.342 41.136 40.800 -0.009 0.000 0.913 142 D HN 0.207 nan 8.370 nan 0.000 0.523 143 D N -0.559 119.860 120.400 0.032 0.000 2.664 143 D HA 0.142 4.782 4.640 -0.001 0.000 0.292 143 D C -0.465 175.896 176.300 0.102 0.000 1.214 143 D CA -0.469 53.576 54.000 0.076 0.000 0.932 143 D CB 1.600 42.447 40.800 0.078 0.000 1.420 143 D HN -0.351 nan 8.370 nan 0.000 0.471 144 E N 0.241 120.542 120.200 0.168 0.000 2.342 144 E HA 0.129 4.478 4.350 -0.001 0.000 0.257 144 E C -0.252 176.423 176.600 0.126 0.000 1.150 144 E CA -0.313 56.145 56.400 0.096 0.000 0.926 144 E CB 0.484 30.190 29.700 0.012 0.000 1.074 144 E HN 0.342 nan 8.360 nan 0.000 0.449 145 Q N 0.753 120.551 119.800 -0.003 0.000 2.313 145 Q HA 0.126 4.465 4.340 -0.001 0.000 0.266 145 Q C -1.391 174.551 176.000 -0.097 0.000 0.989 145 Q CA 0.288 56.097 55.803 0.010 0.000 0.890 145 Q CB 0.310 29.040 28.738 -0.014 0.000 1.200 145 Q HN 0.359 nan 8.270 nan 0.000 0.396 146 Y N 1.356 121.674 120.300 0.029 0.000 2.570 146 Y HA 0.576 5.125 4.550 -0.002 0.000 0.345 146 Y C -0.724 175.223 175.900 0.079 0.000 1.014 146 Y CA -0.915 57.217 58.100 0.053 0.000 1.063 146 Y CB 2.153 40.643 38.460 0.050 0.000 1.272 146 Y HN 0.321 nan 8.280 nan 0.000 0.477 147 V N 1.207 121.288 119.914 0.278 0.000 2.531 147 V HA 0.252 4.371 4.120 -0.001 0.000 0.301 147 V C -1.402 174.886 176.094 0.323 0.000 1.034 147 V CA -1.100 61.349 62.300 0.248 0.000 0.865 147 V CB 1.606 33.533 31.823 0.174 0.000 0.995 147 V HN 0.784 nan 8.190 nan 0.000 0.424 148 W N 4.039 125.405 121.300 0.110 0.000 2.573 148 W HA 0.693 5.352 4.660 -0.002 0.000 0.326 148 W C -0.328 176.272 176.519 0.136 0.000 1.049 148 W CA -0.135 57.275 57.345 0.107 0.000 1.220 148 W CB 1.329 30.775 29.460 -0.023 0.000 1.373 148 W HN 0.547 nan 8.180 nan 0.000 0.507 149 E N 3.797 123.806 120.200 -0.318 0.000 2.292 149 E HA 0.482 4.831 4.350 -0.001 0.000 0.272 149 E C -1.554 174.641 176.600 -0.674 0.000 0.881 149 E CA -0.803 55.428 56.400 -0.282 0.000 0.754 149 E CB 2.367 32.068 29.700 0.001 0.000 1.201 149 E HN 0.248 nan 8.360 nan 0.000 0.425 150 S N 0.474 115.870 115.700 -0.507 0.000 2.543 150 S HA 0.508 4.977 4.470 -0.001 0.000 0.274 150 S C -1.058 173.542 174.600 0.001 0.000 1.149 150 S CA -0.063 58.025 58.200 -0.187 0.000 0.866 150 S CB 1.510 64.691 63.200 -0.031 0.000 1.111 150 S HN 0.542 nan 8.310 nan 0.000 0.457 151 A N 2.555 125.506 122.820 0.218 0.000 2.379 151 A HA 0.676 4.995 4.320 -0.001 0.000 0.236 151 A C 1.248 178.954 177.584 0.203 0.000 1.272 151 A CA 0.705 52.955 52.037 0.355 0.000 0.886 151 A CB -0.996 18.232 19.000 0.379 0.000 0.962 151 A HN 2.316 nan 8.150 nan 0.000 0.504 152 A N -1.452 121.418 122.820 0.083 0.000 2.832 152 A HA -0.103 4.216 4.320 -0.001 0.000 0.280 152 A C 1.196 178.781 177.584 0.001 0.000 1.464 152 A CA 1.151 53.070 52.037 -0.196 0.000 0.804 152 A CB -1.828 16.675 19.000 -0.829 0.000 1.020 152 A HN 1.682 nan 8.150 nan 0.000 0.563 153 G N -2.375 106.533 108.800 0.180 0.000 4.637 153 G HA2 0.577 4.536 3.960 -0.001 0.000 0.308 153 G HA3 0.577 4.536 3.960 -0.001 0.000 0.308 153 G C 1.439 176.455 174.900 0.193 0.000 1.377 153 G CA 1.197 46.382 45.100 0.142 0.000 1.176 153 G HN 2.154 nan 8.290 nan 0.000 0.601 154 G N -0.331 108.665 108.800 0.327 0.000 2.268 154 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.240 154 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.240 154 G C 0.412 175.470 174.900 0.264 0.000 1.010 154 G CA 0.414 45.706 45.100 0.320 0.000 0.618 154 G HN 1.018 nan 8.290 nan 0.000 0.516 155 S N -0.477 115.301 115.700 0.129 0.000 2.564 155 S HA 0.812 5.282 4.470 -0.001 0.000 0.274 155 S C -0.905 173.498 174.600 -0.328 0.000 1.124 155 S CA -0.183 57.879 58.200 -0.230 0.000 0.869 155 S CB 1.442 64.546 63.200 -0.159 0.000 1.105 155 S HN 1.310 nan 8.310 nan 0.000 0.472 156 F N 0.075 119.677 119.950 -0.579 0.000 2.603 156 F HA 0.891 5.417 4.527 -0.001 0.000 0.317 156 F C -0.163 175.437 175.800 -0.333 0.000 1.066 156 F CA -0.797 56.846 58.000 -0.595 0.000 0.941 156 F CB 1.080 39.544 39.000 -0.892 0.000 1.291 156 F HN 0.486 nan 8.300 nan 0.000 0.472 157 T N -0.316 114.128 114.554 -0.183 0.000 2.908 157 T HA 0.815 5.165 4.350 -0.001 0.000 0.290 157 T C -1.324 173.434 174.700 0.097 0.000 1.034 157 T CA -0.820 61.265 62.100 -0.026 0.000 1.010 157 T CB 1.648 70.496 68.868 -0.033 0.000 1.068 157 T HN 0.729 nan 8.240 nan 0.000 0.481 158 V N 1.930 121.999 119.914 0.259 0.000 2.588 158 V HA 0.721 4.840 4.120 -0.001 0.000 0.304 158 V C -0.333 175.940 176.094 0.300 0.000 1.042 158 V CA -0.615 61.872 62.300 0.312 0.000 0.877 158 V CB 2.009 34.047 31.823 0.357 0.000 0.996 158 V HN 1.214 nan 8.190 nan 0.000 0.425 159 T N 3.633 118.376 114.554 0.315 0.000 2.952 159 T HA 0.362 4.711 4.350 -0.001 0.000 0.305 159 T C -0.494 174.304 174.700 0.164 0.000 1.064 159 T CA -0.769 61.471 62.100 0.234 0.000 1.008 159 T CB 1.861 70.800 68.868 0.119 0.000 1.078 159 T HN 0.657 nan 8.240 nan 0.000 0.459 160 K N 2.110 122.473 120.400 -0.062 0.000 2.484 160 K HA 0.009 4.328 4.320 -0.001 0.000 0.280 160 K C -0.226 176.192 176.600 -0.303 0.000 1.013 160 K CA -0.099 55.809 56.287 -0.632 0.000 1.029 160 K CB 0.362 32.587 32.500 -0.459 0.000 0.902 160 K HN 0.501 nan 8.250 nan 0.000 0.481 161 D N 4.337 124.546 120.400 -0.318 0.000 2.336 161 D HA 0.029 4.668 4.640 -0.001 0.000 0.249 161 D C -0.216 176.025 176.300 -0.098 0.000 1.213 161 D CA 0.314 54.240 54.000 -0.124 0.000 0.870 161 D CB 0.792 41.551 40.800 -0.069 0.000 1.076 161 D HN 0.566 nan 8.370 nan 0.000 0.483 162 E N 1.298 121.463 120.200 -0.057 0.000 2.562 162 E HA 0.031 4.380 4.350 -0.001 0.000 0.214 162 E C 1.082 177.672 176.600 -0.016 0.000 0.979 162 E CA 0.137 56.513 56.400 -0.040 0.000 1.002 162 E CB 0.867 30.545 29.700 -0.038 0.000 1.048 162 E HN 0.556 nan 8.360 nan 0.000 0.488 163 T N -2.459 112.092 114.554 -0.005 0.000 3.058 163 T HA 0.133 4.482 4.350 -0.001 0.000 0.247 163 T C 0.902 175.612 174.700 0.016 0.000 0.987 163 T CA -0.355 61.750 62.100 0.009 0.000 1.062 163 T CB 0.096 68.975 68.868 0.019 0.000 1.048 163 T HN -0.161 nan 8.240 nan 0.000 0.468 164 N N 2.560 121.273 118.700 0.022 0.000 2.467 164 N HA 0.165 4.904 4.740 -0.001 0.000 0.262 164 N C -0.108 175.416 175.510 0.023 0.000 1.234 164 N CA -0.205 52.864 53.050 0.031 0.000 0.952 164 N CB 0.838 39.353 38.487 0.047 0.000 1.158 164 N HN 0.579 nan 8.380 nan 0.000 0.463 165 E N 1.034 121.250 120.200 0.027 0.000 2.481 165 E HA -0.109 4.240 4.350 -0.001 0.000 0.263 165 E C -0.478 176.137 176.600 0.025 0.000 0.992 165 E CA -0.012 56.402 56.400 0.024 0.000 0.938 165 E CB 0.528 30.244 29.700 0.027 0.000 0.933 165 E HN 0.097 nan 8.360 nan 0.000 0.453 166 K N 4.694 125.106 120.400 0.019 0.000 2.368 166 K HA 0.074 4.393 4.320 -0.001 0.000 0.282 166 K C 0.931 177.548 176.600 0.030 0.000 1.035 166 K CA 0.126 56.424 56.287 0.019 0.000 0.973 166 K CB 0.633 33.140 32.500 0.011 0.000 0.957 166 K HN 0.592 nan 8.250 nan 0.000 0.474 167 L N 1.214 122.457 121.223 0.034 0.000 2.240 167 L HA -0.083 4.256 4.340 -0.001 0.000 0.211 167 L C 1.655 178.549 176.870 0.040 0.000 1.106 167 L CA 1.155 56.023 54.840 0.047 0.000 0.793 167 L CB -0.379 41.706 42.059 0.043 0.000 0.927 167 L HN 1.041 nan 8.230 nan 0.000 0.446 168 G N 0.420 109.234 108.800 0.022 0.000 4.039 168 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.220 168 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.220 168 G C 0.556 175.455 174.900 -0.002 0.000 1.391 168 G CA 0.404 45.511 45.100 0.011 0.000 0.920 168 G HN 0.356 nan 8.290 nan 0.000 0.599 169 R N 0.098 120.591 120.500 -0.011 0.000 2.563 169 R HA 0.550 4.889 4.340 -0.001 0.000 0.262 169 R C 0.076 176.340 176.300 -0.059 0.000 1.128 169 R CA 0.713 56.793 56.100 -0.033 0.000 0.969 169 R CB 0.867 31.141 30.300 -0.043 0.000 1.251 169 R HN 2.243 nan 8.270 nan 0.000 0.442 170 G N 0.991 109.756 108.800 -0.059 0.000 2.270 170 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.268 170 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.268 170 G C -1.496 173.376 174.900 -0.046 0.000 1.312 170 G CA -0.442 44.610 45.100 -0.081 0.000 1.050 170 G HN 0.561 nan 8.290 nan 0.000 0.474 171 T N 0.468 115.003 114.554 -0.031 0.000 2.952 171 T HA 0.639 4.988 4.350 -0.001 0.000 0.305 171 T C -0.775 173.955 174.700 0.049 0.000 1.064 171 T CA -0.579 61.523 62.100 0.002 0.000 1.008 171 T CB 2.024 70.888 68.868 -0.007 0.000 1.078 171 T HN 0.674 nan 8.240 nan 0.000 0.459 172 K N 3.490 123.934 120.400 0.072 0.000 2.502 172 K HA 0.615 4.934 4.320 -0.001 0.000 0.254 172 K C -1.238 175.432 176.600 0.117 0.000 0.947 172 K CA -0.638 55.708 56.287 0.099 0.000 0.834 172 K CB 0.907 33.467 32.500 0.100 0.000 1.112 172 K HN 0.562 nan 8.250 nan 0.000 0.427 173 I N 6.205 126.850 120.570 0.124 0.000 2.378 173 I HA 0.360 4.529 4.170 -0.001 0.000 0.291 173 I C -0.321 175.871 176.117 0.124 0.000 0.992 173 I CA -0.915 60.474 61.300 0.149 0.000 1.154 173 I CB 1.583 39.678 38.000 0.159 0.000 1.315 173 I HN 0.469 nan 8.210 nan 0.000 0.448 174 I N 7.171 127.829 120.570 0.145 0.000 2.382 174 I HA 0.336 4.505 4.170 -0.001 0.000 0.285 174 I C -0.453 175.722 176.117 0.095 0.000 1.007 174 I CA -0.498 60.862 61.300 0.099 0.000 1.142 174 I CB 1.250 39.324 38.000 0.124 0.000 1.289 174 I HN 0.294 nan 8.210 nan 0.000 0.453 175 L N 6.218 127.443 121.223 0.003 0.000 2.264 175 L HA 0.353 4.692 4.340 -0.001 0.000 0.289 175 L C -0.489 176.345 176.870 -0.059 0.000 1.044 175 L CA -0.751 54.075 54.840 -0.024 0.000 0.807 175 L CB 0.327 42.321 42.059 -0.109 0.000 1.192 175 L HN 0.532 nan 8.230 nan 0.000 0.425 176 H N 3.862 122.958 119.070 0.043 0.000 2.911 176 H HA 0.314 4.869 4.556 -0.001 0.000 0.273 176 H C -0.049 175.294 175.328 0.025 0.000 1.157 176 H CA -0.237 55.851 56.048 0.067 0.000 1.402 176 H CB 0.304 30.148 29.762 0.138 0.000 1.463 176 H HN 0.398 nan 8.280 nan 0.000 0.475 177 L N 3.025 124.283 121.223 0.058 0.000 2.426 177 L HA 0.116 4.455 4.340 -0.001 0.000 0.271 177 L C 0.746 177.649 176.870 0.055 0.000 1.169 177 L CA -0.245 54.606 54.840 0.018 0.000 0.836 177 L CB 0.501 42.569 42.059 0.015 0.000 1.112 177 L HN 0.532 nan 8.230 nan 0.000 0.465 178 K N 1.375 121.799 120.400 0.040 0.000 2.336 178 K HA -0.042 4.277 4.320 -0.001 0.000 0.262 178 K C 0.980 177.609 176.600 0.049 0.000 0.992 178 K CA -0.112 56.209 56.287 0.057 0.000 0.927 178 K CB 0.599 33.132 32.500 0.056 0.000 0.956 178 K HN 0.599 nan 8.250 nan 0.000 0.495 179 E N 1.171 121.401 120.200 0.050 0.000 2.153 179 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 179 E C 0.770 177.387 176.600 0.030 0.000 0.988 179 E CA 1.839 58.263 56.400 0.039 0.000 0.811 179 E CB -0.101 29.622 29.700 0.038 0.000 0.746 179 E HN 0.634 nan 8.360 nan 0.000 0.466 180 D N -0.266 120.153 120.400 0.032 0.000 2.325 180 D HA -0.052 4.587 4.640 -0.001 0.000 0.225 180 D C 0.478 176.786 176.300 0.013 0.000 1.096 180 D CA 0.047 54.059 54.000 0.021 0.000 0.844 180 D CB 0.088 40.905 40.800 0.028 0.000 0.925 180 D HN 0.136 nan 8.370 nan 0.000 0.513 181 Q N 0.397 120.214 119.800 0.029 0.000 2.141 181 Q HA 0.274 4.613 4.340 -0.001 0.000 0.248 181 Q C 1.490 177.526 176.000 0.060 0.000 0.834 181 Q CA -0.125 55.717 55.803 0.065 0.000 1.096 181 Q CB 0.972 29.779 28.738 0.115 0.000 1.189 181 Q HN 0.358 nan 8.270 nan 0.000 0.471 182 L N 0.590 121.815 121.223 0.003 0.000 2.610 182 L HA -0.064 4.275 4.340 -0.001 0.000 0.232 182 L C 2.081 178.922 176.870 -0.048 0.000 1.149 182 L CA 0.649 55.491 54.840 0.005 0.000 0.872 182 L CB -0.214 41.847 42.059 0.003 0.000 0.992 182 L HN 0.324 nan 8.230 nan 0.000 0.447 183 E N 0.106 120.203 120.200 -0.172 0.000 2.265 183 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 183 E C 1.206 177.646 176.600 -0.268 0.000 0.996 183 E CA 1.257 57.492 56.400 -0.274 0.000 0.832 183 E CB -0.364 29.075 29.700 -0.436 0.000 0.756 183 E HN 0.555 nan 8.360 nan 0.000 0.491 184 Y N 0.742 121.081 120.300 0.064 0.000 2.502 184 Y HA 0.175 4.725 4.550 -0.000 0.000 0.295 184 Y C 1.474 177.427 175.900 0.088 0.000 1.193 184 Y CA 0.020 58.188 58.100 0.114 0.000 1.295 184 Y CB 0.221 38.806 38.460 0.209 0.000 1.059 184 Y HN 0.028 nan 8.280 nan 0.000 0.514 185 L N -0.421 120.878 121.223 0.127 0.000 2.640 185 L HA 0.112 4.451 4.340 -0.001 0.000 0.230 185 L C 0.306 177.208 176.870 0.054 0.000 1.123 185 L CA 0.079 54.972 54.840 0.088 0.000 0.900 185 L CB 0.110 42.201 42.059 0.055 0.000 1.146 185 L HN 0.048 nan 8.230 nan 0.000 0.484 186 E N 0.938 121.161 120.200 0.038 0.000 2.259 186 E HA 0.069 4.418 4.350 -0.001 0.000 0.281 186 E C 0.407 177.024 176.600 0.028 0.000 1.027 186 E CA -0.103 56.306 56.400 0.014 0.000 0.838 186 E CB 1.422 31.113 29.700 -0.014 0.000 1.066 186 E HN 0.200 nan 8.360 nan 0.000 0.401 187 E N 2.392 122.601 120.200 0.015 0.000 2.070 187 E HA -0.257 4.092 4.350 -0.001 0.000 0.197 187 E C 1.745 178.358 176.600 0.020 0.000 1.004 187 E CA 1.398 57.807 56.400 0.016 0.000 0.805 187 E CB 0.097 29.794 29.700 -0.007 0.000 0.744 187 E HN 0.375 nan 8.360 nan 0.000 0.451 188 K N 0.885 121.290 120.400 0.009 0.000 2.009 188 K HA -0.236 4.083 4.320 -0.001 0.000 0.210 188 K C 2.315 178.926 176.600 0.019 0.000 1.049 188 K CA 1.358 57.650 56.287 0.008 0.000 0.929 188 K CB -0.030 32.468 32.500 -0.003 0.000 0.714 188 K HN -0.142 nan 8.250 nan 0.000 0.440 189 R N 1.257 121.768 120.500 0.019 0.000 2.096 189 R HA -0.093 4.246 4.340 -0.001 0.000 0.240 189 R C 2.090 178.441 176.300 0.085 0.000 1.139 189 R CA 1.740 57.862 56.100 0.036 0.000 0.952 189 R CB -0.610 29.691 30.300 0.002 0.000 0.854 189 R HN 0.331 nan 8.270 nan 0.000 0.436 190 I N 0.252 120.878 120.570 0.093 0.000 2.142 190 I HA -0.292 3.877 4.170 -0.001 0.000 0.240 190 I C 2.208 178.363 176.117 0.063 0.000 1.078 190 I CA 1.598 62.957 61.300 0.099 0.000 1.343 190 I CB -0.314 37.746 38.000 0.100 0.000 1.046 190 I HN 0.180 nan 8.210 nan 0.000 0.405 191 K N 0.683 121.113 120.400 0.049 0.000 2.044 191 K HA -0.224 4.096 4.320 -0.001 0.000 0.210 191 K C 1.754 178.369 176.600 0.025 0.000 1.049 191 K CA 1.913 58.221 56.287 0.035 0.000 0.927 191 K CB -0.269 32.246 32.500 0.026 0.000 0.713 191 K HN 0.282 nan 8.250 nan 0.000 0.443 192 D N 0.701 121.115 120.400 0.023 0.000 2.144 192 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 192 D C 1.818 178.120 176.300 0.003 0.000 0.984 192 D CA 0.821 54.827 54.000 0.009 0.000 0.834 192 D CB -0.122 40.684 40.800 0.010 0.000 0.955 192 D HN 0.010 nan 8.370 nan 0.000 0.465 193 L N 0.441 121.683 121.223 0.033 0.000 2.072 193 L HA -0.087 4.252 4.340 -0.001 0.000 0.205 193 L C 2.301 179.187 176.870 0.026 0.000 1.079 193 L CA 1.080 55.946 54.840 0.043 0.000 0.752 193 L CB -0.476 41.637 42.059 0.089 0.000 0.906 193 L HN -0.124 nan 8.230 nan 0.000 0.436 194 V N -0.370 119.560 119.914 0.027 0.000 2.343 194 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 194 V C 2.590 178.702 176.094 0.030 0.000 1.051 194 V CA 1.908 64.227 62.300 0.031 0.000 1.036 194 V CB -0.666 31.178 31.823 0.035 0.000 0.654 194 V HN 0.472 nan 8.190 nan 0.000 0.451 195 K N 0.382 120.789 120.400 0.012 0.000 2.057 195 K HA -0.244 4.075 4.320 -0.001 0.000 0.207 195 K C 2.309 178.906 176.600 -0.005 0.000 1.049 195 K CA 1.839 58.131 56.287 0.008 0.000 0.931 195 K CB -0.133 32.366 32.500 -0.002 0.000 0.714 195 K HN 0.402 nan 8.250 nan 0.000 0.440 196 K N -0.746 119.609 120.400 -0.075 0.000 2.057 196 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 196 K C 1.556 178.014 176.600 -0.237 0.000 1.050 196 K CA 1.447 57.608 56.287 -0.210 0.000 0.935 196 K CB 0.071 32.344 32.500 -0.378 0.000 0.715 196 K HN 0.305 nan 8.250 nan 0.000 0.439 197 H N -1.788 117.293 119.070 0.018 0.000 2.885 197 H HA 0.258 4.813 4.556 -0.001 0.000 0.260 197 H C 0.483 175.822 175.328 0.018 0.000 0.985 197 H CA 0.335 56.384 56.048 0.001 0.000 1.210 197 H CB 1.321 31.058 29.762 -0.042 0.000 1.466 197 H HN 0.056 nan 8.280 nan 0.000 0.493 198 S N 0.086 115.871 115.700 0.142 0.000 3.009 198 S HA 0.020 4.489 4.470 -0.001 0.000 0.254 198 S C 1.494 176.168 174.600 0.123 0.000 1.004 198 S CA -0.217 58.053 58.200 0.116 0.000 1.119 198 S CB 1.382 64.621 63.200 0.066 0.000 1.075 198 S HN 0.367 nan 8.310 nan 0.000 0.618 199 E N 1.373 121.665 120.200 0.154 0.000 2.209 199 E HA -0.083 4.266 4.350 -0.001 0.000 0.196 199 E C 0.656 177.265 176.600 0.016 0.000 0.993 199 E CA 1.396 57.845 56.400 0.083 0.000 0.819 199 E CB -0.146 29.606 29.700 0.086 0.000 0.745 199 E HN 0.601 nan 8.360 nan 0.000 0.477 200 F N -0.017 119.932 119.950 -0.001 0.000 2.797 200 F HA 0.192 4.718 4.527 -0.002 0.000 0.302 200 F C 0.357 176.145 175.800 -0.020 0.000 1.130 200 F CA -0.792 57.201 58.000 -0.012 0.000 1.387 200 F CB 0.299 39.291 39.000 -0.013 0.000 1.107 200 F HN -0.044 nan 8.300 nan 0.000 0.577 201 I N 0.690 121.334 120.570 0.122 0.000 2.775 201 I HA -0.164 4.005 4.170 -0.001 0.000 0.290 201 I C 1.616 177.730 176.117 -0.004 0.000 1.203 201 I CA 0.457 61.804 61.300 0.079 0.000 1.433 201 I CB 0.834 38.898 38.000 0.108 0.000 1.354 201 I HN 0.057 nan 8.210 nan 0.000 0.579 202 S N 4.803 120.434 115.700 -0.115 0.000 2.548 202 S HA 0.245 4.714 4.470 -0.001 0.000 0.215 202 S C 0.273 174.613 174.600 -0.434 0.000 0.976 202 S CA -0.237 57.777 58.200 -0.310 0.000 0.908 202 S CB -0.313 62.623 63.200 -0.440 0.000 0.781 202 S HN 0.304 nan 8.310 nan 0.000 0.519 203 F N 2.261 122.214 119.950 0.007 0.000 2.425 203 F HA 0.535 5.061 4.527 -0.002 0.000 0.331 203 F C -2.592 173.239 175.800 0.052 0.000 1.085 203 F CA -2.939 55.079 58.000 0.031 0.000 1.028 203 F CB 0.490 39.500 39.000 0.017 0.000 1.177 203 F HN -0.149 nan 8.300 nan 0.000 0.487 204 P HA 0.041 nan 4.420 nan 0.000 0.260 204 P C -0.600 176.805 177.300 0.175 0.000 1.185 204 P CA 0.569 63.772 63.100 0.172 0.000 0.763 204 P CB 0.188 31.989 31.700 0.168 0.000 0.776 205 I N 4.560 125.209 120.570 0.130 0.000 2.330 205 I HA 0.262 4.431 4.170 -0.001 0.000 0.289 205 I C 0.653 176.846 176.117 0.128 0.000 1.001 205 I CA -0.413 60.965 61.300 0.130 0.000 1.193 205 I CB 0.898 38.963 38.000 0.108 0.000 1.345 205 I HN 0.092 nan 8.210 nan 0.000 0.461 206 K N 6.321 126.810 120.400 0.148 0.000 2.270 206 K HA 0.610 4.929 4.320 -0.001 0.000 0.255 206 K C -1.240 175.595 176.600 0.392 0.000 0.936 206 K CA -0.928 55.488 56.287 0.215 0.000 0.809 206 K CB 2.855 35.399 32.500 0.074 0.000 1.131 206 K HN 0.296 nan 8.250 nan 0.000 0.427 207 L N 2.847 124.312 121.223 0.402 0.000 2.322 207 L HA 0.343 4.682 4.340 -0.001 0.000 0.281 207 L C -1.288 175.744 176.870 0.270 0.000 1.014 207 L CA -0.641 54.399 54.840 0.334 0.000 0.815 207 L CB 0.822 42.981 42.059 0.167 0.000 1.247 207 L HN 0.494 nan 8.230 nan 0.000 0.421 208 Y N 4.845 125.056 120.300 -0.148 0.000 2.436 208 Y HA 0.386 4.935 4.550 -0.001 0.000 0.343 208 Y C -0.153 175.553 175.900 -0.324 0.000 1.008 208 Y CA -0.126 57.581 58.100 -0.653 0.000 1.241 208 Y CB 0.364 38.288 38.460 -0.895 0.000 1.153 208 Y HN 0.721 nan 8.280 nan 0.000 0.521 209 C N 4.748 123.678 119.300 -0.616 0.000 2.486 209 C HA 0.778 5.237 4.460 -0.001 0.000 0.348 209 C C -0.319 174.390 174.990 -0.468 0.000 1.203 209 C CA -0.526 58.260 59.018 -0.387 0.000 1.911 209 C CB 1.540 29.149 27.740 -0.220 0.000 2.340 209 C HN 0.939 nan 8.230 nan 0.000 0.511 305 E N 0.849 120.713 120.200 -0.561 0.000 2.314 305 E HA 0.530 4.879 4.350 -0.001 0.000 0.272 305 E C -0.952 175.415 176.600 -0.388 0.000 0.884 305 E CA -1.151 55.053 56.400 -0.326 0.000 0.753 305 E CB 2.074 31.687 29.700 -0.145 0.000 1.213 305 E HN 0.514 nan 8.360 nan 0.000 0.432 306 W N 1.296 122.569 121.300 -0.046 0.000 2.086 306 W HA 0.346 5.005 4.660 -0.001 0.000 0.355 306 W C 0.279 176.790 176.519 -0.012 0.000 1.313 306 W CA 0.140 57.494 57.345 0.015 0.000 1.358 306 W CB 0.773 30.267 29.460 0.056 0.000 1.166 306 W HN 0.638 nan 8.180 nan 0.000 0.630 307 E N 0.969 121.352 120.200 0.304 0.000 2.343 307 E HA 0.077 4.427 4.350 -0.001 0.000 0.288 307 E C -1.587 175.108 176.600 0.159 0.000 0.907 307 E CA -0.624 55.872 56.400 0.160 0.000 0.792 307 E CB 1.206 30.952 29.700 0.077 0.000 1.275 307 E HN 0.466 nan 8.360 nan 0.000 0.402 308 E N 4.875 125.142 120.200 0.111 0.000 2.223 308 E HA 0.154 4.503 4.350 -0.001 0.000 0.282 308 E C 0.507 177.146 176.600 0.066 0.000 1.046 308 E CA -0.098 56.355 56.400 0.089 0.000 0.857 308 E CB 0.755 30.492 29.700 0.062 0.000 1.055 308 E HN 0.604 nan 8.360 nan 0.000 0.409 309 L N 3.183 124.447 121.223 0.070 0.000 2.529 309 L HA 0.149 4.488 4.340 -0.001 0.000 0.223 309 L C 0.938 177.822 176.870 0.024 0.000 1.113 309 L CA -0.178 54.690 54.840 0.047 0.000 0.861 309 L CB -0.312 41.782 42.059 0.058 0.000 1.012 309 L HN 0.441 nan 8.230 nan 0.000 0.461 310 N N 0.000 118.716 118.700 0.027 0.000 1.763 310 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 310 N CA 0.000 53.051 53.050 0.001 0.000 0.885 310 N CB 0.000 38.501 38.487 0.023 0.000 1.341 310 N HN 0.000 nan 8.380 nan 0.000 0.667