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 2xvz_1_A DATA FIRST_RESID 7 DATA SEQUENCE AQKTGILLVA FGTSVEEARP ALDKMGDRVR AAHPDIPVRW AYTAKMIRAK DATA SEQUENCE LRAEGIAAPS PAEALAGMAE EGFTHVAVQS LHTIPGEEFH GLLETAHAFQ DATA SEQUENCE GLPKGLTRVS VGLPLIGTTA DAEAVAEALV ASLPADRKPG EPVVFMGHGT DATA SEQUENCE PHPADICYPG LQYYLWRLDP DLLVGTVEGS PSFDNVMAEL DVRKAKRVWL DATA SEQUENCE MPLMAVAGDH ARNDMAGDED DSWTSQLARR GIEAKPVLHG TAESDAVAAI DATA SEQUENCE WLRHLDDALA RLN 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.588 177.584 0.007 0.000 1.274 7 A CA 0.000 52.039 52.037 0.003 0.000 0.836 7 A CB 0.000 19.004 19.000 0.007 0.000 0.831 8 Q N 1.491 121.301 119.800 0.018 0.000 2.286 8 Q HA 0.180 4.509 4.340 -0.018 0.000 0.290 8 Q C -0.573 175.438 176.000 0.018 0.000 1.049 8 Q CA 0.925 56.753 55.803 0.041 0.000 0.923 8 Q CB 0.422 29.149 28.738 -0.018 0.000 1.183 8 Q HN 0.441 nan 8.270 nan 0.000 0.383 9 K N 2.658 123.103 120.400 0.074 0.000 2.581 9 K HA 0.319 4.628 4.320 -0.018 0.000 0.249 9 K C -1.478 175.229 176.600 0.179 0.000 0.966 9 K CA -0.342 55.956 56.287 0.019 0.000 0.811 9 K CB 1.458 33.864 32.500 -0.156 0.000 1.223 9 K HN 0.488 nan 8.250 nan 0.000 0.438 10 T N 1.604 116.265 114.554 0.178 0.000 2.829 10 T HA 0.618 4.957 4.350 -0.018 0.000 0.282 10 T C -0.208 174.692 174.700 0.334 0.000 0.990 10 T CA -0.557 61.676 62.100 0.222 0.000 1.028 10 T CB 1.574 70.491 68.868 0.082 0.000 0.951 10 T HN 0.691 nan 8.240 nan 0.000 0.460 11 G N 1.469 110.411 108.800 0.237 0.000 2.642 11 G HA2 0.752 4.701 3.960 -0.018 0.000 0.293 11 G HA3 0.752 4.701 3.960 -0.018 0.000 0.293 11 G C -1.499 173.299 174.900 -0.169 0.000 1.341 11 G CA -0.708 44.389 45.100 -0.004 0.000 0.916 11 G HN 0.706 nan 8.290 nan 0.000 0.474 12 I N 0.407 120.832 120.570 -0.242 0.000 2.436 12 I HA 0.331 4.490 4.170 -0.018 0.000 0.289 12 I C -1.078 174.829 176.117 -0.350 0.000 1.010 12 I CA -0.768 60.375 61.300 -0.261 0.000 1.098 12 I CB 2.266 40.126 38.000 -0.233 0.000 1.266 12 I HN 0.259 nan 8.210 nan 0.000 0.434 13 L N 7.998 129.012 121.223 -0.348 0.000 2.277 13 L HA 0.505 4.834 4.340 -0.018 0.000 0.284 13 L C -0.908 175.688 176.870 -0.456 0.000 1.028 13 L CA -0.110 54.490 54.840 -0.399 0.000 0.835 13 L CB 0.706 42.562 42.059 -0.339 0.000 1.215 13 L HN 0.430 nan 8.230 nan 0.000 0.425 14 L N 5.911 126.708 121.223 -0.709 0.000 2.290 14 L HA 0.515 4.844 4.340 -0.018 0.000 0.284 14 L C -0.610 175.833 176.870 -0.711 0.000 1.078 14 L CA -0.702 53.604 54.840 -0.890 0.000 0.815 14 L CB 1.401 42.478 42.059 -1.637 0.000 1.162 14 L HN 0.299 nan 8.230 nan 0.000 0.435 15 V N 2.942 122.602 119.914 -0.424 0.000 2.407 15 V HA 0.641 4.750 4.120 -0.018 0.000 0.291 15 V C 0.171 176.156 176.094 -0.181 0.000 1.018 15 V CA -0.488 61.665 62.300 -0.244 0.000 0.842 15 V CB 1.469 33.218 31.823 -0.123 0.000 0.996 15 V HN 0.878 nan 8.190 nan 0.000 0.426 16 A N 3.198 125.967 122.820 -0.085 0.000 2.320 16 A HA 0.745 5.054 4.320 -0.018 0.000 0.334 16 A C 0.377 177.990 177.584 0.049 0.000 1.147 16 A CA -0.523 51.505 52.037 -0.015 0.000 0.820 16 A CB 0.838 19.945 19.000 0.178 0.000 1.218 16 A HN 0.760 nan 8.150 nan 0.000 0.482 17 F N 2.053 121.943 119.950 -0.100 0.000 2.065 17 F HA 0.217 4.734 4.527 -0.017 0.000 0.298 17 F C 1.255 177.164 175.800 0.183 0.000 1.112 17 F CA 2.444 60.493 58.000 0.081 0.000 1.212 17 F CB -0.204 38.868 39.000 0.121 0.000 0.975 17 F HN 1.341 nan 8.300 nan 0.000 0.476 18 G N -0.797 108.200 108.800 0.328 0.000 2.497 18 G HA2 0.214 4.163 3.960 -0.018 0.000 0.686 18 G HA3 0.214 4.163 3.960 -0.018 0.000 0.686 18 G C -0.929 174.089 174.900 0.196 0.000 1.288 18 G CA -0.432 44.830 45.100 0.271 0.000 0.899 18 G HN 0.479 nan 8.290 nan 0.000 0.608 19 T N -1.706 112.884 114.554 0.060 0.000 2.903 19 T HA 0.719 5.058 4.350 -0.018 0.000 0.299 19 T C 1.174 175.822 174.700 -0.087 0.000 1.093 19 T CA 0.856 62.967 62.100 0.018 0.000 1.002 19 T CB 1.497 70.381 68.868 0.027 0.000 1.127 19 T HN 2.082 nan 8.240 nan 0.000 0.488 20 S N 1.756 117.408 115.700 -0.079 0.000 2.559 20 S HA 0.233 4.692 4.470 -0.018 0.000 0.226 20 S C 0.486 175.036 174.600 -0.082 0.000 1.000 20 S CA 0.088 58.222 58.200 -0.111 0.000 0.948 20 S CB -0.349 62.782 63.200 -0.114 0.000 0.870 20 S HN 0.845 nan 8.310 nan 0.000 0.497 21 V N 0.397 120.275 119.914 -0.059 0.000 2.383 21 V HA 0.539 4.648 4.120 -0.018 0.000 0.275 21 V C 1.211 177.277 176.094 -0.047 0.000 1.036 21 V CA -0.627 61.644 62.300 -0.049 0.000 0.889 21 V CB 1.171 32.970 31.823 -0.041 0.000 0.985 21 V HN 0.130 nan 8.190 nan 0.000 0.459 22 E N 3.212 123.384 120.200 -0.047 0.000 2.114 22 E HA -0.269 4.070 4.350 -0.018 0.000 0.199 22 E C 1.784 178.365 176.600 -0.031 0.000 1.008 22 E CA 2.324 58.698 56.400 -0.043 0.000 0.810 22 E CB 0.088 29.765 29.700 -0.038 0.000 0.739 22 E HN 0.972 nan 8.360 nan 0.000 0.456 23 E N 0.229 120.415 120.200 -0.024 0.000 2.265 23 E HA -0.098 4.241 4.350 -0.018 0.000 0.196 23 E C 1.825 178.424 176.600 -0.001 0.000 0.996 23 E CA 0.904 57.297 56.400 -0.011 0.000 0.832 23 E CB -0.004 29.688 29.700 -0.014 0.000 0.756 23 E HN 0.240 nan 8.360 nan 0.000 0.491 24 A N 0.889 123.704 122.820 -0.009 0.000 1.997 24 A HA 0.005 4.314 4.320 -0.018 0.000 0.212 24 A C 1.992 179.574 177.584 -0.005 0.000 1.178 24 A CA 0.357 52.397 52.037 0.004 0.000 0.698 24 A CB -0.108 18.896 19.000 0.005 0.000 0.842 24 A HN 0.022 nan 8.150 nan 0.000 0.458 25 R N 0.151 120.631 120.500 -0.033 0.000 2.127 25 R HA -0.113 4.216 4.340 -0.018 0.000 0.238 25 R C -1.029 175.232 176.300 -0.066 0.000 1.134 25 R CA 1.603 57.663 56.100 -0.068 0.000 0.975 25 R CB -1.044 29.197 30.300 -0.098 0.000 0.865 25 R HN 0.316 nan 8.270 nan 0.000 0.447 26 P HA -0.194 nan 4.420 nan 0.000 0.216 26 P C 0.789 178.088 177.300 -0.003 0.000 1.154 26 P CA 2.126 65.217 63.100 -0.016 0.000 0.865 26 P CB -0.095 31.610 31.700 0.009 0.000 0.789 27 A N -1.075 121.755 122.820 0.017 0.000 1.972 27 A HA -0.171 4.138 4.320 -0.018 0.000 0.219 27 A C 2.199 179.795 177.584 0.019 0.000 1.169 27 A CA 1.341 53.400 52.037 0.037 0.000 0.635 27 A CB -1.512 17.529 19.000 0.069 0.000 0.810 27 A HN 0.137 nan 8.150 nan 0.000 0.446 28 L N -0.542 120.658 121.223 -0.038 0.000 2.027 28 L HA -0.171 4.158 4.340 -0.018 0.000 0.206 28 L C 2.097 178.925 176.870 -0.069 0.000 1.074 28 L CA 1.503 56.279 54.840 -0.106 0.000 0.745 28 L CB -0.800 41.035 42.059 -0.375 0.000 0.898 28 L HN 0.337 nan 8.230 nan 0.000 0.433 29 D N 0.288 120.626 120.400 -0.103 0.000 2.149 29 D HA -0.225 4.405 4.640 -0.018 0.000 0.198 29 D C 2.084 178.413 176.300 0.048 0.000 0.990 29 D CA 1.303 55.282 54.000 -0.035 0.000 0.839 29 D CB -0.026 40.741 40.800 -0.054 0.000 0.948 29 D HN 0.226 nan 8.370 nan 0.000 0.460 30 K N -0.146 120.280 120.400 0.043 0.000 2.097 30 K HA -0.114 4.195 4.320 -0.018 0.000 0.206 30 K C 2.033 178.686 176.600 0.089 0.000 1.049 30 K CA 0.714 57.035 56.287 0.057 0.000 0.933 30 K CB -0.022 32.505 32.500 0.045 0.000 0.717 30 K HN -0.082 nan 8.250 nan 0.000 0.442 31 M N -0.112 119.560 119.600 0.121 0.000 2.132 31 M HA 0.023 4.492 4.480 -0.018 0.000 0.263 31 M C 1.836 178.242 176.300 0.177 0.000 1.065 31 M CA 1.832 57.217 55.300 0.141 0.000 1.122 31 M CB -0.642 32.038 32.600 0.134 0.000 1.365 31 M HN 0.221 nan 8.290 nan 0.000 0.411 32 G N -0.136 108.851 108.800 0.311 0.000 2.476 32 G HA2 -0.273 3.676 3.960 -0.018 0.000 0.218 32 G HA3 -0.273 3.676 3.960 -0.018 0.000 0.218 32 G C 1.194 176.189 174.900 0.159 0.000 1.164 32 G CA 1.401 46.689 45.100 0.313 0.000 0.768 32 G HN 0.467 nan 8.290 nan 0.000 0.560 33 D N 0.585 121.056 120.400 0.119 0.000 2.092 33 D HA -0.085 4.544 4.640 -0.018 0.000 0.193 33 D C 2.667 179.003 176.300 0.061 0.000 0.994 33 D CA 0.738 54.783 54.000 0.076 0.000 0.828 33 D CB -0.369 40.465 40.800 0.056 0.000 0.963 33 D HN 0.270 nan 8.370 nan 0.000 0.450 34 R N 0.513 121.050 120.500 0.062 0.000 2.103 34 R HA -0.118 4.212 4.340 -0.018 0.000 0.242 34 R C 2.425 178.751 176.300 0.045 0.000 1.142 34 R CA 0.974 57.102 56.100 0.047 0.000 0.960 34 R CB -0.704 29.632 30.300 0.060 0.000 0.858 34 R HN 0.154 nan 8.270 nan 0.000 0.439 35 V N 0.880 120.833 119.914 0.065 0.000 2.307 35 V HA -0.219 3.891 4.120 -0.018 0.000 0.245 35 V C 2.397 178.550 176.094 0.099 0.000 1.045 35 V CA 1.638 63.992 62.300 0.091 0.000 1.024 35 V CB -0.516 31.331 31.823 0.040 0.000 0.651 35 V HN 0.296 nan 8.190 nan 0.000 0.449 36 R N 0.254 120.797 120.500 0.072 0.000 2.083 36 R HA -0.179 4.150 4.340 -0.018 0.000 0.237 36 R C 2.445 178.766 176.300 0.035 0.000 1.137 36 R CA 1.661 57.800 56.100 0.064 0.000 0.951 36 R CB -0.692 29.645 30.300 0.062 0.000 0.851 36 R HN 0.534 nan 8.270 nan 0.000 0.434 37 A N 0.787 123.616 122.820 0.016 0.000 1.978 37 A HA -0.113 4.196 4.320 -0.018 0.000 0.220 37 A C 2.217 179.761 177.584 -0.065 0.000 1.170 37 A CA 1.803 53.832 52.037 -0.013 0.000 0.636 37 A CB -0.457 18.538 19.000 -0.008 0.000 0.810 37 A HN 0.435 nan 8.150 nan 0.000 0.448 38 A N -2.194 120.552 122.820 -0.123 0.000 2.132 38 A HA 0.141 4.450 4.320 -0.018 0.000 0.213 38 A C 0.831 178.061 177.584 -0.590 0.000 1.154 38 A CA 0.409 52.243 52.037 -0.337 0.000 0.753 38 A CB -0.092 18.670 19.000 -0.396 0.000 0.826 38 A HN 0.552 nan 8.150 nan 0.000 0.469 39 H N -0.761 118.312 119.070 0.004 0.000 2.429 39 H HA 0.192 4.737 4.556 -0.018 0.000 0.231 39 H C -2.257 173.076 175.328 0.008 0.000 1.416 39 H CA -1.346 54.704 56.048 0.004 0.000 1.443 39 H CB 0.619 30.380 29.762 -0.002 0.000 1.591 39 H HN 0.279 nan 8.280 nan 0.000 0.507 40 P HA -0.063 nan 4.420 nan 0.000 0.223 40 P C 0.537 177.872 177.300 0.058 0.000 1.151 40 P CA 0.958 64.088 63.100 0.050 0.000 0.787 40 P CB 0.606 32.321 31.700 0.024 0.000 0.788 41 D N -0.616 119.824 120.400 0.067 0.000 2.402 41 D HA 0.202 4.831 4.640 -0.018 0.000 0.216 41 D C 0.592 176.932 176.300 0.066 0.000 1.128 41 D CA 0.053 54.087 54.000 0.056 0.000 0.833 41 D CB 0.795 41.620 40.800 0.042 0.000 0.971 41 D HN 0.275 nan 8.370 nan 0.000 0.503 42 I N 1.976 122.595 120.570 0.082 0.000 2.378 42 I HA 0.243 4.402 4.170 -0.018 0.000 0.291 42 I C -2.333 173.834 176.117 0.083 0.000 0.992 42 I CA -2.091 59.256 61.300 0.077 0.000 1.154 42 I CB 1.833 39.853 38.000 0.034 0.000 1.315 42 I HN -0.446 nan 8.210 nan 0.000 0.448 43 P HA 0.108 nan 4.420 nan 0.000 0.268 43 P C -0.857 176.448 177.300 0.009 0.000 1.204 43 P CA -0.085 63.099 63.100 0.141 0.000 0.768 43 P CB 0.740 32.654 31.700 0.358 0.000 0.842 44 V N 5.255 125.153 119.914 -0.027 0.000 2.409 44 V HA 0.431 4.540 4.120 -0.018 0.000 0.291 44 V C 0.278 176.280 176.094 -0.152 0.000 1.020 44 V CA -0.554 61.664 62.300 -0.135 0.000 0.848 44 V CB 1.464 33.227 31.823 -0.100 0.000 0.990 44 V HN 0.484 nan 8.190 nan 0.000 0.430 45 R N 2.460 122.790 120.500 -0.284 0.000 2.832 45 R HA 0.527 4.856 4.340 -0.018 0.000 0.271 45 R C -1.568 174.494 176.300 -0.397 0.000 0.996 45 R CA -0.630 55.337 56.100 -0.222 0.000 0.977 45 R CB 2.395 32.546 30.300 -0.248 0.000 1.168 45 R HN 0.613 nan 8.270 nan 0.000 0.482 46 W N -0.148 121.035 121.300 -0.196 0.000 2.627 46 W HA 0.667 5.316 4.660 -0.018 0.000 0.339 46 W C -0.203 176.087 176.519 -0.381 0.000 1.058 46 W CA -0.205 56.955 57.345 -0.308 0.000 1.223 46 W CB 2.066 31.357 29.460 -0.283 0.000 1.389 46 W HN 0.670 nan 8.180 nan 0.000 0.541 47 A N 1.836 124.472 122.820 -0.308 0.000 2.593 47 A HA 0.893 5.202 4.320 -0.018 0.000 0.290 47 A C -2.367 174.842 177.584 -0.625 0.000 1.126 47 A CA -0.740 51.089 52.037 -0.348 0.000 0.695 47 A CB 1.249 20.145 19.000 -0.174 0.000 1.290 47 A HN 0.525 nan 8.150 nan 0.000 0.414 48 Y N -0.530 119.784 120.300 0.024 0.000 2.421 48 Y HA 0.424 4.963 4.550 -0.018 0.000 0.339 48 Y C 1.380 177.249 175.900 -0.052 0.000 0.996 48 Y CA -0.124 57.965 58.100 -0.018 0.000 1.046 48 Y CB 2.243 40.666 38.460 -0.062 0.000 1.226 48 Y HN 0.733 nan 8.280 nan 0.000 0.445 49 T N -1.609 112.995 114.554 0.083 0.000 3.043 49 T HA 0.247 4.586 4.350 -0.018 0.000 0.263 49 T C 0.897 175.557 174.700 -0.068 0.000 1.094 49 T CA 0.457 62.594 62.100 0.062 0.000 1.127 49 T CB -0.054 68.949 68.868 0.225 0.000 0.905 49 T HN 0.637 nan 8.240 nan 0.000 0.490 50 A N 1.457 124.094 122.820 -0.306 0.000 2.347 50 A HA 0.473 4.783 4.320 -0.018 0.000 0.287 50 A C 1.347 178.816 177.584 -0.191 0.000 1.199 50 A CA -0.561 51.224 52.037 -0.420 0.000 0.851 50 A CB 0.319 18.679 19.000 -1.068 0.000 1.118 50 A HN 0.382 nan 8.150 nan 0.000 0.525 51 K N 2.478 122.822 120.400 -0.092 0.000 2.020 51 K HA -0.179 4.130 4.320 -0.018 0.000 0.212 51 K C 1.845 178.404 176.600 -0.068 0.000 1.050 51 K CA 2.282 58.537 56.287 -0.053 0.000 0.929 51 K CB -0.207 32.283 32.500 -0.016 0.000 0.714 51 K HN 0.852 nan 8.250 nan 0.000 0.443 52 M N 0.229 119.792 119.600 -0.063 0.000 2.149 52 M HA -0.194 4.276 4.480 -0.018 0.000 0.261 52 M C 2.251 178.497 176.300 -0.090 0.000 1.064 52 M CA 1.285 56.553 55.300 -0.053 0.000 1.102 52 M CB -0.220 32.369 32.600 -0.018 0.000 1.369 52 M HN 0.319 nan 8.290 nan 0.000 0.408 53 I N 0.065 120.549 120.570 -0.144 0.000 2.353 53 I HA -0.266 3.894 4.170 -0.018 0.000 0.248 53 I C 2.241 178.227 176.117 -0.219 0.000 1.119 53 I CA 1.294 62.483 61.300 -0.184 0.000 1.417 53 I CB -0.234 37.625 38.000 -0.234 0.000 1.078 53 I HN 0.316 nan 8.210 nan 0.000 0.421 54 R N 0.654 121.042 120.500 -0.187 0.000 2.096 54 R HA -0.154 4.175 4.340 -0.018 0.000 0.235 54 R C 2.342 178.572 176.300 -0.118 0.000 1.127 54 R CA 1.504 57.510 56.100 -0.158 0.000 0.968 54 R CB -0.417 29.843 30.300 -0.068 0.000 0.861 54 R HN 0.403 nan 8.270 nan 0.000 0.440 55 A N 1.602 124.368 122.820 -0.090 0.000 1.877 55 A HA -0.202 4.107 4.320 -0.018 0.000 0.216 55 A C 1.944 179.482 177.584 -0.077 0.000 1.186 55 A CA 1.494 53.491 52.037 -0.067 0.000 0.620 55 A CB -0.247 18.725 19.000 -0.047 0.000 0.822 55 A HN 0.192 nan 8.150 nan 0.000 0.443 56 K N -0.396 119.949 120.400 -0.092 0.000 2.097 56 K HA 0.050 4.359 4.320 -0.018 0.000 0.205 56 K C 1.794 178.328 176.600 -0.110 0.000 1.050 56 K CA 1.153 57.385 56.287 -0.091 0.000 0.938 56 K CB -0.306 32.139 32.500 -0.090 0.000 0.718 56 K HN 0.459 nan 8.250 nan 0.000 0.442 57 L N 0.457 121.587 121.223 -0.154 0.000 2.056 57 L HA -0.125 4.204 4.340 -0.018 0.000 0.207 57 L C 2.409 179.208 176.870 -0.118 0.000 1.078 57 L CA 1.154 55.891 54.840 -0.171 0.000 0.749 57 L CB -0.310 41.578 42.059 -0.284 0.000 0.901 57 L HN 0.115 nan 8.230 nan 0.000 0.433 58 R N 0.105 120.546 120.500 -0.099 0.000 2.096 58 R HA -0.139 4.191 4.340 -0.018 0.000 0.235 58 R C 2.416 178.684 176.300 -0.053 0.000 1.127 58 R CA 1.307 57.369 56.100 -0.063 0.000 0.968 58 R CB -0.549 29.723 30.300 -0.047 0.000 0.861 58 R HN 0.350 nan 8.270 nan 0.000 0.440 59 A N 1.494 124.280 122.820 -0.056 0.000 1.978 59 A HA -0.181 4.129 4.320 -0.018 0.000 0.220 59 A C 1.565 179.122 177.584 -0.045 0.000 1.170 59 A CA 1.351 53.361 52.037 -0.045 0.000 0.636 59 A CB -0.226 18.747 19.000 -0.044 0.000 0.810 59 A HN 0.342 nan 8.150 nan 0.000 0.448 60 E N -1.402 118.765 120.200 -0.056 0.000 2.476 60 E HA 0.280 4.619 4.350 -0.018 0.000 0.191 60 E C 0.904 177.476 176.600 -0.047 0.000 1.064 60 E CA 0.216 56.585 56.400 -0.052 0.000 0.866 60 E CB -0.133 29.529 29.700 -0.063 0.000 0.952 60 E HN 0.744 nan 8.360 nan 0.000 0.492 61 G N 1.785 110.558 108.800 -0.044 0.000 2.137 61 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.237 61 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.237 61 G C 0.041 174.919 174.900 -0.037 0.000 1.002 61 G CA -0.126 44.953 45.100 -0.035 0.000 0.702 61 G HN 0.217 nan 8.290 nan 0.000 0.515 62 I N 1.119 121.658 120.570 -0.052 0.000 2.404 62 I HA 0.624 4.783 4.170 -0.018 0.000 0.293 62 I C 0.910 176.999 176.117 -0.046 0.000 0.992 62 I CA -0.656 60.612 61.300 -0.055 0.000 1.149 62 I CB 1.860 39.807 38.000 -0.088 0.000 1.315 62 I HN 0.293 nan 8.210 nan 0.000 0.446 63 A N 5.274 128.086 122.820 -0.014 0.000 2.520 63 A HA 0.575 4.884 4.320 -0.018 0.000 0.245 63 A C 0.317 177.922 177.584 0.034 0.000 1.072 63 A CA 0.075 52.120 52.037 0.013 0.000 0.761 63 A CB 0.004 19.026 19.000 0.036 0.000 1.004 63 A HN 0.893 nan 8.150 nan 0.000 0.499 64 A N 4.956 127.800 122.820 0.040 0.000 3.156 64 A HA 0.621 4.930 4.320 -0.018 0.000 0.311 64 A C -2.829 174.861 177.584 0.176 0.000 1.129 64 A CA -1.168 50.927 52.037 0.096 0.000 0.809 64 A CB 0.462 19.330 19.000 -0.220 0.000 1.257 64 A HN 0.610 nan 8.150 nan 0.000 0.491 65 P HA 0.243 nan 4.420 nan 0.000 0.271 65 P C 0.560 177.936 177.300 0.125 0.000 1.218 65 P CA 0.272 63.441 63.100 0.115 0.000 0.780 65 P CB 1.145 32.882 31.700 0.062 0.000 0.901 66 S N 2.482 118.224 115.700 0.069 0.000 2.608 66 S HA 0.192 4.651 4.470 -0.018 0.000 0.261 66 S C -1.668 172.926 174.600 -0.011 0.000 1.314 66 S CA -0.831 57.397 58.200 0.047 0.000 0.992 66 S CB -0.451 62.771 63.200 0.037 0.000 0.935 66 S HN 0.246 nan 8.310 nan 0.000 0.564 67 P HA -0.066 nan 4.420 nan 0.000 0.216 67 P C 1.644 178.826 177.300 -0.197 0.000 1.150 67 P CA 1.941 64.971 63.100 -0.117 0.000 0.837 67 P CB -0.287 31.361 31.700 -0.086 0.000 0.786 68 A N 0.135 122.903 122.820 -0.088 0.000 1.865 68 A HA -0.278 4.031 4.320 -0.018 0.000 0.217 68 A C 2.145 179.695 177.584 -0.057 0.000 1.191 68 A CA 1.984 54.008 52.037 -0.021 0.000 0.623 68 A CB -1.371 17.752 19.000 0.206 0.000 0.826 68 A HN 0.191 nan 8.150 nan 0.000 0.444 69 E N -0.330 119.865 120.200 -0.008 0.000 2.085 69 E HA -0.137 4.202 4.350 -0.018 0.000 0.194 69 E C 2.337 178.899 176.600 -0.062 0.000 0.994 69 E CA 1.009 57.411 56.400 0.003 0.000 0.801 69 E CB -0.335 29.378 29.700 0.021 0.000 0.743 69 E HN 0.629 nan 8.360 nan 0.000 0.453 70 A N 1.177 123.926 122.820 -0.118 0.000 1.877 70 A HA -0.172 4.137 4.320 -0.018 0.000 0.216 70 A C 2.204 179.638 177.584 -0.250 0.000 1.186 70 A CA 1.224 53.166 52.037 -0.158 0.000 0.620 70 A CB -0.648 18.245 19.000 -0.178 0.000 0.822 70 A HN 0.135 nan 8.150 nan 0.000 0.443 71 L N -0.995 119.964 121.223 -0.441 0.000 2.156 71 L HA -0.096 4.233 4.340 -0.018 0.000 0.208 71 L C 3.035 179.682 176.870 -0.373 0.000 1.095 71 L CA 0.789 55.267 54.840 -0.604 0.000 0.770 71 L CB -0.459 40.891 42.059 -1.181 0.000 0.914 71 L HN 0.431 nan 8.230 nan 0.000 0.439 72 A N 0.370 123.075 122.820 -0.192 0.000 1.933 72 A HA -0.106 4.203 4.320 -0.018 0.000 0.218 72 A C 2.394 180.028 177.584 0.083 0.000 1.175 72 A CA 1.684 53.832 52.037 0.184 0.000 0.628 72 A CB -1.138 18.032 19.000 0.283 0.000 0.814 72 A HN 0.423 nan 8.150 nan 0.000 0.444 73 G N -0.747 108.064 108.800 0.018 0.000 2.402 73 G HA2 -0.184 3.765 3.960 -0.018 0.000 0.216 73 G HA3 -0.184 3.765 3.960 -0.018 0.000 0.216 73 G C 1.643 176.579 174.900 0.061 0.000 1.162 73 G CA 1.096 46.217 45.100 0.034 0.000 0.777 73 G HN 0.453 nan 8.290 nan 0.000 0.539 74 M N 0.777 120.378 119.600 0.002 0.000 2.159 74 M HA 0.023 4.492 4.480 -0.018 0.000 0.263 74 M C 3.043 179.490 176.300 0.244 0.000 1.063 74 M CA 1.235 56.580 55.300 0.074 0.000 1.110 74 M CB -0.199 32.245 32.600 -0.260 0.000 1.374 74 M HN 0.320 nan 8.290 nan 0.000 0.411 75 A N 0.051 122.951 122.820 0.134 0.000 1.883 75 A HA -0.210 4.100 4.320 -0.018 0.000 0.217 75 A C 1.940 179.598 177.584 0.125 0.000 1.186 75 A CA 2.027 54.151 52.037 0.144 0.000 0.624 75 A CB -0.668 18.423 19.000 0.152 0.000 0.822 75 A HN 0.382 nan 8.150 nan 0.000 0.444 76 E N 0.382 120.649 120.200 0.112 0.000 2.118 76 E HA -0.162 4.177 4.350 -0.018 0.000 0.195 76 E C 1.646 178.295 176.600 0.082 0.000 0.992 76 E CA 1.511 57.962 56.400 0.085 0.000 0.804 76 E CB -0.279 29.465 29.700 0.074 0.000 0.741 76 E HN 0.751 nan 8.360 nan 0.000 0.458 77 E N -1.382 118.897 120.200 0.133 0.000 2.512 77 E HA 0.092 4.431 4.350 -0.018 0.000 0.195 77 E C 0.871 177.453 176.600 -0.028 0.000 1.083 77 E CA 0.368 56.822 56.400 0.090 0.000 0.873 77 E CB 0.062 29.885 29.700 0.204 0.000 0.897 77 E HN 0.400 nan 8.360 nan 0.000 0.514 78 G N 1.005 109.814 108.800 0.015 0.000 2.176 78 G HA2 -0.296 3.653 3.960 -0.018 0.000 0.253 78 G HA3 -0.296 3.653 3.960 -0.018 0.000 0.253 78 G C 0.078 174.922 174.900 -0.094 0.000 0.979 78 G CA -0.309 44.757 45.100 -0.056 0.000 0.641 78 G HN 0.220 nan 8.290 nan 0.000 0.530 79 F N 1.188 121.141 119.950 0.004 0.000 2.595 79 F HA 0.378 4.894 4.527 -0.018 0.000 0.359 79 F C 2.024 177.826 175.800 0.004 0.000 1.147 79 F CA 1.402 59.407 58.000 0.007 0.000 1.341 79 F CB 1.020 40.013 39.000 -0.013 0.000 1.104 79 F HN 0.150 nan 8.300 nan 0.000 0.603 80 T N -2.483 112.193 114.554 0.203 0.000 2.964 80 T HA 0.206 4.545 4.350 -0.018 0.000 0.249 80 T C -0.140 174.480 174.700 -0.132 0.000 1.000 80 T CA 0.062 62.200 62.100 0.063 0.000 0.992 80 T CB -0.110 68.842 68.868 0.141 0.000 1.087 80 T HN 0.492 nan 8.240 nan 0.000 0.489 81 H N 0.388 119.516 119.070 0.095 0.000 2.906 81 H HA 0.731 5.277 4.556 -0.018 0.000 0.324 81 H C -1.430 173.919 175.328 0.034 0.000 0.973 81 H CA -0.559 55.518 56.048 0.048 0.000 1.321 81 H CB 1.893 31.675 29.762 0.034 0.000 1.535 81 H HN 0.081 nan 8.280 nan 0.000 0.518 82 V N 2.027 121.968 119.914 0.045 0.000 2.540 82 V HA 0.698 4.807 4.120 -0.018 0.000 0.302 82 V C -0.176 175.881 176.094 -0.062 0.000 1.035 82 V CA -0.890 61.383 62.300 -0.045 0.000 0.873 82 V CB 1.860 33.596 31.823 -0.144 0.000 0.992 82 V HN 0.909 nan 8.190 nan 0.000 0.428 83 A N 4.710 127.475 122.820 -0.091 0.000 2.253 83 A HA 0.733 5.042 4.320 -0.018 0.000 0.316 83 A C -0.513 176.991 177.584 -0.133 0.000 1.327 83 A CA -0.414 51.569 52.037 -0.090 0.000 0.917 83 A CB 0.761 19.703 19.000 -0.097 0.000 1.162 83 A HN 0.672 nan 8.150 nan 0.000 0.535 84 V N 3.327 123.175 119.914 -0.111 0.000 2.406 84 V HA 0.334 4.443 4.120 -0.018 0.000 0.272 84 V C 0.067 176.115 176.094 -0.077 0.000 1.043 84 V CA -0.229 61.993 62.300 -0.129 0.000 0.915 84 V CB 1.070 32.823 31.823 -0.117 0.000 0.988 84 V HN 0.929 nan 8.190 nan 0.000 0.466 85 Q N 4.282 124.012 119.800 -0.117 0.000 2.357 85 Q HA 0.442 4.771 4.340 -0.018 0.000 0.266 85 Q C -0.135 175.827 176.000 -0.064 0.000 1.021 85 Q CA -0.348 55.427 55.803 -0.046 0.000 0.784 85 Q CB 1.643 30.337 28.738 -0.073 0.000 1.243 85 Q HN 0.880 nan 8.270 nan 0.000 0.465 86 S N 3.401 119.159 115.700 0.097 0.000 2.584 86 S HA 0.393 4.852 4.470 -0.018 0.000 0.273 86 S C 0.378 174.928 174.600 -0.083 0.000 1.311 86 S CA -0.659 57.598 58.200 0.094 0.000 1.034 86 S CB 0.621 64.166 63.200 0.576 0.000 0.939 86 S HN 0.708 nan 8.310 nan 0.000 0.513 87 L N 1.727 122.745 121.223 -0.342 0.000 2.851 87 L HA 0.308 4.637 4.340 -0.018 0.000 0.237 87 L C -0.011 176.743 176.870 -0.193 0.000 1.257 87 L CA -0.427 54.022 54.840 -0.652 0.000 1.061 87 L CB -1.025 40.517 42.059 -0.862 0.000 1.372 87 L HN 0.701 nan 8.230 nan 0.000 0.493 88 H N -1.209 117.996 119.070 0.225 0.000 2.607 88 H HA 0.128 4.673 4.556 -0.018 0.000 0.367 88 H C 1.210 176.782 175.328 0.406 0.000 1.181 88 H CA 0.202 56.427 56.048 0.294 0.000 1.402 88 H CB 0.972 30.877 29.762 0.238 0.000 1.474 88 H HN -0.067 nan 8.280 nan 0.000 0.596 89 T N 1.103 115.904 114.554 0.412 0.000 3.010 89 T HA 0.126 4.465 4.350 -0.018 0.000 0.252 89 T C 0.693 175.425 174.700 0.054 0.000 1.047 89 T CA 0.721 62.970 62.100 0.249 0.000 1.140 89 T CB 0.080 69.089 68.868 0.235 0.000 0.885 89 T HN 0.544 nan 8.240 nan 0.000 0.464 90 I N -1.280 119.308 120.570 0.030 0.000 2.892 90 I HA 0.553 4.712 4.170 -0.018 0.000 0.306 90 I C -2.845 173.181 176.117 -0.150 0.000 1.078 90 I CA -3.141 58.087 61.300 -0.119 0.000 1.032 90 I CB 2.288 40.163 38.000 -0.208 0.000 1.229 90 I HN -0.329 nan 8.210 nan 0.000 0.435 91 P HA 0.222 nan 4.420 nan 0.000 0.220 91 P C 0.250 177.595 177.300 0.076 0.000 1.806 91 P CA 0.124 63.073 63.100 -0.252 0.000 0.976 91 P CB 0.093 31.602 31.700 -0.317 0.000 1.952 92 G N 1.170 109.941 108.800 -0.048 0.000 2.666 92 G HA2 0.027 3.977 3.960 -0.018 0.000 0.207 92 G HA3 0.027 3.977 3.960 -0.018 0.000 0.207 92 G C 0.950 175.598 174.900 -0.420 0.000 1.481 92 G CA -0.038 44.840 45.100 -0.370 0.000 1.071 92 G HN 0.161 nan 8.290 nan 0.000 0.572 93 E N -0.116 119.842 120.200 -0.403 0.000 2.051 93 E HA -0.107 4.232 4.350 -0.018 0.000 0.192 93 E C 2.340 178.910 176.600 -0.050 0.000 0.991 93 E CA 1.808 58.108 56.400 -0.168 0.000 0.799 93 E CB -0.179 29.515 29.700 -0.010 0.000 0.748 93 E HN 0.568 nan 8.360 nan 0.000 0.449 94 E N -0.642 119.524 120.200 -0.055 0.000 2.051 94 E HA -0.186 4.154 4.350 -0.018 0.000 0.192 94 E C 2.068 178.536 176.600 -0.221 0.000 0.991 94 E CA 1.140 57.493 56.400 -0.077 0.000 0.799 94 E CB -0.406 29.315 29.700 0.035 0.000 0.748 94 E HN 0.340 nan 8.360 nan 0.000 0.449 95 F N 1.587 121.250 119.950 -0.480 0.000 2.134 95 F HA -0.202 4.315 4.527 -0.017 0.000 0.299 95 F C 2.128 177.794 175.800 -0.222 0.000 1.097 95 F CA 1.824 59.592 58.000 -0.386 0.000 1.264 95 F CB -0.320 38.486 39.000 -0.323 0.000 1.001 95 F HN 0.017 nan 8.300 nan 0.000 0.479 96 H N -0.455 118.458 119.070 -0.261 0.000 2.387 96 H HA -0.020 4.525 4.556 -0.018 0.000 0.299 96 H C 2.535 177.719 175.328 -0.241 0.000 1.090 96 H CA 1.645 57.531 56.048 -0.269 0.000 1.332 96 H CB -0.937 28.775 29.762 -0.083 0.000 1.386 96 H HN 0.407 nan 8.280 nan 0.000 0.516 97 G N 0.162 108.923 108.800 -0.065 0.000 2.408 97 G HA2 -0.221 3.728 3.960 -0.018 0.000 0.217 97 G HA3 -0.221 3.728 3.960 -0.018 0.000 0.217 97 G C 1.645 176.491 174.900 -0.091 0.000 1.150 97 G CA 0.745 45.819 45.100 -0.044 0.000 0.776 97 G HN 0.316 nan 8.290 nan 0.000 0.542 98 L N -0.119 121.005 121.223 -0.166 0.000 2.131 98 L HA 0.108 4.437 4.340 -0.018 0.000 0.210 98 L C 2.429 179.161 176.870 -0.230 0.000 1.092 98 L CA 1.171 55.910 54.840 -0.168 0.000 0.759 98 L CB -0.348 41.617 42.059 -0.157 0.000 0.903 98 L HN 0.144 nan 8.230 nan 0.000 0.435 99 L N -0.585 120.407 121.223 -0.386 0.000 2.109 99 L HA -0.119 4.211 4.340 -0.018 0.000 0.207 99 L C 2.460 179.254 176.870 -0.126 0.000 1.086 99 L CA 1.558 56.197 54.840 -0.336 0.000 0.760 99 L CB -0.712 41.035 42.059 -0.520 0.000 0.910 99 L HN 0.381 nan 8.230 nan 0.000 0.437 100 E N -1.470 118.676 120.200 -0.090 0.000 2.072 100 E HA -0.188 4.152 4.350 -0.018 0.000 0.191 100 E C 1.861 178.500 176.600 0.065 0.000 0.985 100 E CA 1.647 58.047 56.400 -0.001 0.000 0.801 100 E CB 0.112 29.814 29.700 0.002 0.000 0.750 100 E HN 0.469 nan 8.360 nan 0.000 0.452 101 T N 0.588 115.171 114.554 0.049 0.000 2.746 101 T HA -0.142 4.198 4.350 -0.018 0.000 0.267 101 T C 1.887 176.695 174.700 0.181 0.000 1.039 101 T CA 1.170 63.345 62.100 0.126 0.000 1.142 101 T CB -0.223 68.691 68.868 0.077 0.000 0.866 101 T HN 0.243 nan 8.240 nan 0.000 0.444 102 A N 1.455 124.314 122.820 0.064 0.000 1.883 102 A HA -0.217 4.092 4.320 -0.018 0.000 0.217 102 A C 2.176 179.833 177.584 0.122 0.000 1.186 102 A CA 1.833 53.904 52.037 0.058 0.000 0.624 102 A CB -1.021 17.965 19.000 -0.023 0.000 0.822 102 A HN 0.673 nan 8.150 nan 0.000 0.444 103 H N 0.019 119.100 119.070 0.019 0.000 2.353 103 H HA -0.077 4.468 4.556 -0.018 0.000 0.300 103 H C 2.269 177.614 175.328 0.028 0.000 1.090 103 H CA 1.651 57.706 56.048 0.011 0.000 1.327 103 H CB -0.185 29.569 29.762 -0.013 0.000 1.383 103 H HN 0.410 nan 8.280 nan 0.000 0.508 104 A N 0.375 123.260 122.820 0.108 0.000 1.940 104 A HA -0.170 4.139 4.320 -0.018 0.000 0.219 104 A C 2.185 179.692 177.584 -0.127 0.000 1.176 104 A CA 1.410 53.441 52.037 -0.011 0.000 0.631 104 A CB -1.048 17.958 19.000 0.010 0.000 0.814 104 A HN 0.392 nan 8.150 nan 0.000 0.446 105 F N 0.102 120.005 119.950 -0.078 0.000 2.367 105 F HA 0.037 4.553 4.527 -0.018 0.000 0.298 105 F C 1.547 177.283 175.800 -0.107 0.000 1.094 105 F CA 0.961 58.914 58.000 -0.079 0.000 1.409 105 F CB -0.134 38.827 39.000 -0.064 0.000 1.064 105 F HN 0.424 nan 8.300 nan 0.000 0.528 106 Q N 0.150 119.956 119.800 0.011 0.000 2.313 106 Q HA 0.378 4.708 4.340 -0.018 0.000 0.266 106 Q C 0.932 176.859 176.000 -0.123 0.000 0.989 106 Q CA 0.561 56.325 55.803 -0.064 0.000 0.890 106 Q CB 0.983 29.670 28.738 -0.085 0.000 1.200 106 Q HN 0.411 nan 8.270 nan 0.000 0.396 107 G N 2.792 111.537 108.800 -0.092 0.000 2.179 107 G HA2 -0.265 3.684 3.960 -0.018 0.000 0.260 107 G HA3 -0.265 3.684 3.960 -0.018 0.000 0.260 107 G C 0.036 174.885 174.900 -0.085 0.000 0.977 107 G CA 0.081 45.125 45.100 -0.092 0.000 0.641 107 G HN 0.592 nan 8.290 nan 0.000 0.533 108 L N 1.168 122.338 121.223 -0.088 0.000 2.483 108 L HA 0.269 4.599 4.340 -0.018 0.000 0.276 108 L C -1.436 175.400 176.870 -0.057 0.000 1.213 108 L CA -1.563 53.223 54.840 -0.091 0.000 0.843 108 L CB 0.234 42.215 42.059 -0.130 0.000 1.107 108 L HN -0.070 nan 8.230 nan 0.000 0.487 109 P HA -0.023 nan 4.420 nan 0.000 0.261 109 P C -0.330 176.957 177.300 -0.021 0.000 1.183 109 P CA 0.080 63.159 63.100 -0.034 0.000 0.761 109 P CB 0.311 31.990 31.700 -0.034 0.000 0.785 110 K N 0.017 120.408 120.400 -0.014 0.000 3.274 110 K HA -0.164 4.145 4.320 -0.018 0.000 0.305 110 K C 0.824 177.429 176.600 0.007 0.000 1.225 110 K CA 1.412 57.697 56.287 -0.004 0.000 0.904 110 K CB -2.479 30.020 32.500 -0.001 0.000 1.227 110 K HN 0.704 nan 8.250 nan 0.000 0.453 111 G N 0.285 109.088 108.800 0.005 0.000 2.940 111 G HA2 0.600 4.549 3.960 -0.018 0.000 0.164 111 G HA3 0.600 4.549 3.960 -0.018 0.000 0.164 111 G C -0.144 174.768 174.900 0.021 0.000 1.326 111 G CA -0.991 44.128 45.100 0.032 0.000 1.020 111 G HN 0.055 nan 8.290 nan 0.000 0.586 112 L N 0.837 122.084 121.223 0.039 0.000 2.455 112 L HA 0.147 4.476 4.340 -0.018 0.000 0.272 112 L C 1.756 178.576 176.870 -0.083 0.000 1.174 112 L CA -0.286 54.549 54.840 -0.008 0.000 0.869 112 L CB 1.086 43.161 42.059 0.026 0.000 1.130 112 L HN 0.512 nan 8.230 nan 0.000 0.474 113 T N 1.070 115.508 114.554 -0.193 0.000 2.851 113 T HA -0.039 4.301 4.350 -0.018 0.000 0.262 113 T C 0.677 175.231 174.700 -0.243 0.000 1.043 113 T CA 0.979 62.933 62.100 -0.243 0.000 1.140 113 T CB -0.058 68.583 68.868 -0.378 0.000 0.872 113 T HN 0.350 nan 8.240 nan 0.000 0.446 114 R N 0.628 120.932 120.500 -0.327 0.000 2.533 114 R HA 0.535 4.864 4.340 -0.018 0.000 0.288 114 R C -2.287 173.960 176.300 -0.089 0.000 1.039 114 R CA -0.380 55.621 56.100 -0.166 0.000 0.909 114 R CB 1.518 31.770 30.300 -0.081 0.000 1.195 114 R HN -0.046 nan 8.270 nan 0.000 0.438 115 V N 4.044 123.932 119.914 -0.042 0.000 2.443 115 V HA 0.529 4.638 4.120 -0.018 0.000 0.293 115 V C -0.490 175.596 176.094 -0.014 0.000 1.021 115 V CA -0.624 61.657 62.300 -0.032 0.000 0.848 115 V CB 1.549 33.354 31.823 -0.030 0.000 0.998 115 V HN 0.934 nan 8.190 nan 0.000 0.424 116 S N 4.273 119.965 115.700 -0.013 0.000 2.638 116 S HA 0.871 5.330 4.470 -0.018 0.000 0.298 116 S C -0.759 173.833 174.600 -0.014 0.000 1.111 116 S CA -0.770 57.429 58.200 -0.001 0.000 1.027 116 S CB 2.185 65.392 63.200 0.012 0.000 1.064 116 S HN 0.404 nan 8.310 nan 0.000 0.525 117 V N 1.397 121.314 119.914 0.004 0.000 2.531 117 V HA 0.680 4.789 4.120 -0.018 0.000 0.301 117 V C 0.813 176.958 176.094 0.085 0.000 1.034 117 V CA -0.512 61.801 62.300 0.022 0.000 0.865 117 V CB 1.410 33.215 31.823 -0.029 0.000 0.995 117 V HN 1.176 nan 8.190 nan 0.000 0.424 118 G N 3.934 112.799 108.800 0.107 0.000 2.415 118 G HA2 0.532 4.481 3.960 -0.018 0.000 0.269 118 G HA3 0.532 4.481 3.960 -0.018 0.000 0.269 118 G C -0.260 174.743 174.900 0.172 0.000 1.209 118 G CA -0.583 44.594 45.100 0.128 0.000 0.835 118 G HN 0.651 nan 8.290 nan 0.000 0.534 119 L N 3.370 124.576 121.223 -0.028 0.000 2.483 119 L HA 0.131 4.460 4.340 -0.018 0.000 0.276 119 L C -1.244 175.578 176.870 -0.081 0.000 1.213 119 L CA -1.237 53.452 54.840 -0.252 0.000 0.843 119 L CB 0.756 42.456 42.059 -0.598 0.000 1.107 119 L HN 0.394 nan 8.230 nan 0.000 0.487 120 P HA -0.030 nan 4.420 nan 0.000 0.288 120 P C 0.649 178.010 177.300 0.102 0.000 1.291 120 P CA -0.481 62.666 63.100 0.078 0.000 0.766 120 P CB 0.740 32.353 31.700 -0.145 0.000 1.242 121 L N -0.009 121.240 121.223 0.043 0.000 1.994 121 L HA -0.027 4.302 4.340 -0.018 0.000 0.208 121 L C 1.386 178.154 176.870 -0.171 0.000 1.071 121 L CA 1.746 56.390 54.840 -0.327 0.000 0.745 121 L CB -0.859 40.880 42.059 -0.534 0.000 0.892 121 L HN 0.231 nan 8.230 nan 0.000 0.431 122 I N 0.247 120.722 120.570 -0.158 0.000 2.224 122 I HA 0.146 4.305 4.170 -0.018 0.000 0.293 122 I C 1.236 177.255 176.117 -0.163 0.000 1.155 122 I CA 0.011 61.215 61.300 -0.161 0.000 1.297 122 I CB -0.074 37.818 38.000 -0.179 0.000 1.487 122 I HN 0.218 nan 8.210 nan 0.000 0.564 123 G N 4.085 112.797 108.800 -0.145 0.000 2.618 123 G HA2 0.033 3.982 3.960 -0.018 0.000 0.222 123 G HA3 0.033 3.982 3.960 -0.018 0.000 0.222 123 G C 0.704 175.516 174.900 -0.147 0.000 1.520 123 G CA 0.423 45.400 45.100 -0.206 0.000 0.930 123 G HN 0.474 nan 8.290 nan 0.000 0.547 124 T N -1.448 113.033 114.554 -0.123 0.000 2.770 124 T HA 0.340 4.679 4.350 -0.018 0.000 0.281 124 T C 1.810 176.449 174.700 -0.102 0.000 0.981 124 T CA 0.924 62.969 62.100 -0.092 0.000 0.955 124 T CB 0.916 69.738 68.868 -0.075 0.000 1.060 124 T HN 0.380 nan 8.240 nan 0.000 0.531 125 T N -1.441 113.069 114.554 -0.074 0.000 2.833 125 T HA -0.037 4.302 4.350 -0.018 0.000 0.269 125 T C 2.284 176.837 174.700 -0.244 0.000 1.054 125 T CA 0.883 62.922 62.100 -0.101 0.000 1.135 125 T CB -0.945 67.954 68.868 0.053 0.000 0.869 125 T HN 0.807 nan 8.240 nan 0.000 0.466 126 A N 2.410 125.140 122.820 -0.150 0.000 1.898 126 A HA -0.112 4.197 4.320 -0.018 0.000 0.216 126 A C 2.219 179.697 177.584 -0.178 0.000 1.181 126 A CA 1.581 53.527 52.037 -0.151 0.000 0.620 126 A CB -0.708 18.247 19.000 -0.076 0.000 0.819 126 A HN 0.480 nan 8.150 nan 0.000 0.442 127 D N 0.360 120.677 120.400 -0.140 0.000 2.123 127 D HA -0.123 4.506 4.640 -0.018 0.000 0.196 127 D C 2.234 178.394 176.300 -0.233 0.000 0.992 127 D CA 1.592 55.510 54.000 -0.137 0.000 0.833 127 D CB -0.440 40.331 40.800 -0.047 0.000 0.954 127 D HN 0.440 nan 8.370 nan 0.000 0.455 128 A N 1.015 123.656 122.820 -0.299 0.000 1.933 128 A HA -0.224 4.085 4.320 -0.018 0.000 0.218 128 A C 2.124 179.404 177.584 -0.506 0.000 1.175 128 A CA 1.757 53.576 52.037 -0.363 0.000 0.628 128 A CB -0.555 18.251 19.000 -0.322 0.000 0.814 128 A HN 0.261 nan 8.150 nan 0.000 0.444 129 E N -0.347 119.424 120.200 -0.715 0.000 2.107 129 E HA -0.055 4.284 4.350 -0.018 0.000 0.191 129 E C 2.092 178.544 176.600 -0.246 0.000 0.982 129 E CA 0.825 56.914 56.400 -0.518 0.000 0.809 129 E CB -0.204 29.216 29.700 -0.466 0.000 0.756 129 E HN 0.549 nan 8.360 nan 0.000 0.459 130 A N 0.393 123.075 122.820 -0.229 0.000 1.930 130 A HA -0.092 4.217 4.320 -0.018 0.000 0.217 130 A C 2.338 179.811 177.584 -0.185 0.000 1.175 130 A CA 1.098 53.032 52.037 -0.173 0.000 0.627 130 A CB -0.468 18.435 19.000 -0.161 0.000 0.815 130 A HN 0.202 nan 8.150 nan 0.000 0.443 131 V N 0.042 119.823 119.914 -0.221 0.000 2.295 131 V HA -0.265 3.844 4.120 -0.018 0.000 0.246 131 V C 3.078 179.046 176.094 -0.210 0.000 1.049 131 V CA 1.935 64.094 62.300 -0.235 0.000 1.024 131 V CB -1.379 30.292 31.823 -0.254 0.000 0.648 131 V HN 0.606 nan 8.190 nan 0.000 0.447 132 A N -0.182 122.530 122.820 -0.179 0.000 1.892 132 A HA -0.308 4.002 4.320 -0.018 0.000 0.218 132 A C 2.176 179.696 177.584 -0.106 0.000 1.188 132 A CA 2.276 54.230 52.037 -0.138 0.000 0.631 132 A CB -0.584 18.397 19.000 -0.032 0.000 0.822 132 A HN 0.659 nan 8.150 nan 0.000 0.447 133 E N -0.487 119.660 120.200 -0.088 0.000 2.077 133 E HA -0.116 4.223 4.350 -0.018 0.000 0.193 133 E C 2.345 178.906 176.600 -0.065 0.000 0.989 133 E CA 0.948 57.311 56.400 -0.061 0.000 0.800 133 E CB -0.311 29.353 29.700 -0.059 0.000 0.746 133 E HN 0.637 nan 8.360 nan 0.000 0.452 134 A N 1.350 124.112 122.820 -0.096 0.000 1.933 134 A HA -0.142 4.167 4.320 -0.018 0.000 0.218 134 A C 2.217 179.763 177.584 -0.063 0.000 1.175 134 A CA 0.936 52.921 52.037 -0.086 0.000 0.628 134 A CB -0.599 18.327 19.000 -0.123 0.000 0.814 134 A HN 0.114 nan 8.150 nan 0.000 0.444 135 L N -0.621 120.537 121.223 -0.109 0.000 2.012 135 L HA -0.183 4.146 4.340 -0.018 0.000 0.210 135 L C 2.559 179.470 176.870 0.070 0.000 1.073 135 L CA 1.262 56.051 54.840 -0.085 0.000 0.748 135 L CB -0.670 41.117 42.059 -0.453 0.000 0.891 135 L HN 0.248 nan 8.230 nan 0.000 0.431 136 V N 0.197 120.132 119.914 0.036 0.000 2.332 136 V HA -0.329 3.780 4.120 -0.018 0.000 0.248 136 V C 2.701 178.819 176.094 0.040 0.000 1.055 136 V CA 1.950 64.293 62.300 0.070 0.000 1.038 136 V CB -0.846 31.001 31.823 0.040 0.000 0.651 136 V HN 0.515 nan 8.190 nan 0.000 0.450 137 A N 0.149 122.977 122.820 0.013 0.000 2.067 137 A HA -0.149 4.160 4.320 -0.018 0.000 0.219 137 A C 2.422 180.012 177.584 0.010 0.000 1.158 137 A CA 1.808 53.846 52.037 0.001 0.000 0.661 137 A CB -0.516 18.477 19.000 -0.012 0.000 0.801 137 A HN 0.687 nan 8.150 nan 0.000 0.452 138 S N -0.586 115.136 115.700 0.036 0.000 2.562 138 S HA 0.224 4.683 4.470 -0.018 0.000 0.221 138 S C 0.619 175.248 174.600 0.049 0.000 0.975 138 S CA -0.385 57.845 58.200 0.051 0.000 0.918 138 S CB -0.699 62.552 63.200 0.085 0.000 0.772 138 S HN 0.382 nan 8.310 nan 0.000 0.531 139 L N 2.128 123.371 121.223 0.033 0.000 2.483 139 L HA 0.276 4.605 4.340 -0.018 0.000 0.276 139 L C -2.150 174.648 176.870 -0.119 0.000 1.213 139 L CA -1.701 53.114 54.840 -0.042 0.000 0.843 139 L CB -0.438 41.570 42.059 -0.085 0.000 1.107 139 L HN 0.097 nan 8.230 nan 0.000 0.487 140 P HA 0.038 nan 4.420 nan 0.000 0.268 140 P C 0.109 177.243 177.300 -0.277 0.000 1.205 140 P CA -0.137 62.827 63.100 -0.228 0.000 0.771 140 P CB 0.950 32.443 31.700 -0.346 0.000 0.858 141 A N 2.712 125.443 122.820 -0.149 0.000 2.024 141 A HA -0.194 4.116 4.320 -0.018 0.000 0.220 141 A C 1.530 179.036 177.584 -0.130 0.000 1.164 141 A CA 1.700 53.669 52.037 -0.113 0.000 0.643 141 A CB -0.843 18.127 19.000 -0.050 0.000 0.806 141 A HN 0.474 nan 8.150 nan 0.000 0.451 142 D N -0.899 119.410 120.400 -0.150 0.000 2.347 142 D HA -0.021 4.608 4.640 -0.018 0.000 0.213 142 D C 1.063 177.268 176.300 -0.159 0.000 0.985 142 D CA 0.146 54.109 54.000 -0.061 0.000 0.879 142 D CB -0.207 40.678 40.800 0.142 0.000 0.919 142 D HN 0.241 nan 8.370 nan 0.000 0.526 143 R N 2.112 122.219 120.500 -0.654 0.000 2.538 143 R HA 0.004 4.333 4.340 -0.018 0.000 0.282 143 R C -0.164 176.002 176.300 -0.225 0.000 1.009 143 R CA 0.424 56.053 56.100 -0.786 0.000 1.063 143 R CB 0.269 29.837 30.300 -1.219 0.000 0.945 143 R HN -0.038 nan 8.270 nan 0.000 0.414 144 K N 5.608 126.004 120.400 -0.006 0.000 2.098 144 K HA 0.353 4.662 4.320 -0.018 0.000 0.258 144 K C -2.240 174.371 176.600 0.019 0.000 0.973 144 K CA -1.835 54.469 56.287 0.027 0.000 0.898 144 K CB 0.936 33.490 32.500 0.088 0.000 1.057 144 K HN 0.434 nan 8.250 nan 0.000 0.447 145 P HA -0.068 nan 4.420 nan 0.000 0.266 145 P C 0.566 177.889 177.300 0.039 0.000 1.195 145 P CA 0.845 63.956 63.100 0.018 0.000 0.768 145 P CB 0.541 32.249 31.700 0.014 0.000 0.838 146 G N 1.503 110.330 108.800 0.044 0.000 2.284 146 G HA2 -0.253 3.696 3.960 -0.018 0.000 0.247 146 G HA3 -0.253 3.696 3.960 -0.018 0.000 0.247 146 G C -0.047 174.901 174.900 0.080 0.000 1.012 146 G CA -0.246 44.886 45.100 0.053 0.000 0.618 146 G HN 0.580 nan 8.290 nan 0.000 0.521 147 E N 2.367 122.634 120.200 0.111 0.000 2.223 147 E HA 0.397 4.736 4.350 -0.018 0.000 0.282 147 E C -2.308 174.407 176.600 0.193 0.000 1.046 147 E CA -1.760 54.749 56.400 0.181 0.000 0.857 147 E CB 1.061 30.952 29.700 0.319 0.000 1.055 147 E HN 0.234 nan 8.360 nan 0.000 0.409 148 P HA -0.008 nan 4.420 nan 0.000 0.269 148 P C -0.874 176.538 177.300 0.187 0.000 1.215 148 P CA -0.135 63.057 63.100 0.153 0.000 0.780 148 P CB 0.649 32.420 31.700 0.118 0.000 0.898 149 V N 2.996 122.976 119.914 0.109 0.000 2.487 149 V HA 0.259 4.369 4.120 -0.018 0.000 0.298 149 V C -0.098 175.941 176.094 -0.092 0.000 1.028 149 V CA -0.692 61.599 62.300 -0.015 0.000 0.860 149 V CB 2.140 33.842 31.823 -0.202 0.000 0.991 149 V HN 0.194 nan 8.190 nan 0.000 0.427 150 V N 5.275 125.150 119.914 -0.065 0.000 2.350 150 V HA 0.460 4.570 4.120 -0.018 0.000 0.276 150 V C -0.472 175.592 176.094 -0.049 0.000 1.028 150 V CA -0.382 61.946 62.300 0.046 0.000 0.860 150 V CB 0.992 32.936 31.823 0.202 0.000 0.990 150 V HN 0.640 nan 8.190 nan 0.000 0.453 151 F N 4.613 124.687 119.950 0.207 0.000 2.411 151 F HA 0.492 5.008 4.527 -0.019 0.000 0.350 151 F C 0.417 176.342 175.800 0.209 0.000 1.114 151 F CA -0.424 57.683 58.000 0.178 0.000 1.135 151 F CB 1.398 40.474 39.000 0.128 0.000 1.120 151 F HN 0.387 nan 8.300 nan 0.000 0.495 152 M N 4.347 124.129 119.600 0.302 0.000 2.063 152 M HA 0.510 4.980 4.480 -0.018 0.000 0.348 152 M C -0.027 176.292 176.300 0.033 0.000 1.180 152 M CA -0.129 55.253 55.300 0.136 0.000 1.059 152 M CB 0.184 32.636 32.600 -0.246 0.000 1.544 152 M HN 0.722 nan 8.290 nan 0.000 0.447 153 G N 1.689 110.468 108.800 -0.035 0.000 2.502 153 G HA2 0.187 4.136 3.960 -0.018 0.000 0.305 153 G HA3 0.187 4.136 3.960 -0.018 0.000 0.305 153 G C 0.317 175.059 174.900 -0.263 0.000 1.190 153 G CA -0.331 44.680 45.100 -0.148 0.000 0.933 153 G HN 0.871 nan 8.290 nan 0.000 0.503 154 H N 0.437 119.375 119.070 -0.220 0.000 2.299 154 H HA 0.074 4.619 4.556 -0.018 0.000 0.302 154 H C 1.574 176.747 175.328 -0.259 0.000 1.078 154 H CA 1.936 57.825 56.048 -0.264 0.000 1.323 154 H CB -0.314 29.352 29.762 -0.160 0.000 1.381 154 H HN 1.121 nan 8.280 nan 0.000 0.498 155 G N -0.433 108.356 108.800 -0.018 0.000 2.705 155 G HA2 -0.067 3.883 3.960 -0.018 0.000 0.686 155 G HA3 -0.067 3.883 3.960 -0.018 0.000 0.686 155 G C -0.577 174.410 174.900 0.146 0.000 1.285 155 G CA 0.312 45.439 45.100 0.045 0.000 0.800 155 G HN 0.684 nan 8.290 nan 0.000 0.611 156 T N 1.967 116.625 114.554 0.173 0.000 2.885 156 T HA 0.757 5.096 4.350 -0.018 0.000 0.322 156 T C -1.644 173.135 174.700 0.131 0.000 1.387 156 T CA -0.212 61.961 62.100 0.122 0.000 1.041 156 T CB 2.194 71.140 68.868 0.131 0.000 1.287 156 T HN 0.496 nan 8.240 nan 0.000 0.491 157 P HA 0.005 nan 4.420 nan 0.000 0.229 157 P C 0.547 177.900 177.300 0.089 0.000 1.160 157 P CA 0.220 63.373 63.100 0.087 0.000 0.777 157 P CB -0.236 31.505 31.700 0.067 0.000 0.814 158 H N 1.749 120.836 119.070 0.027 0.000 2.929 158 H HA 0.007 4.552 4.556 -0.018 0.000 0.358 158 H C -1.257 174.076 175.328 0.010 0.000 1.111 158 H CA -0.488 55.562 56.048 0.005 0.000 1.409 158 H CB 0.829 30.594 29.762 0.005 0.000 1.373 158 H HN -0.134 nan 8.280 nan 0.000 0.610 159 P HA -0.103 nan 4.420 nan 0.000 0.221 159 P C 0.893 178.223 177.300 0.051 0.000 1.145 159 P CA 1.702 64.693 63.100 -0.182 0.000 0.795 159 P CB -0.087 31.433 31.700 -0.299 0.000 0.775 160 A N -0.343 122.683 122.820 0.344 0.000 2.216 160 A HA -0.188 4.121 4.320 -0.018 0.000 0.214 160 A C 1.983 179.611 177.584 0.073 0.000 1.160 160 A CA 1.445 53.613 52.037 0.217 0.000 0.725 160 A CB -1.449 17.692 19.000 0.234 0.000 0.784 160 A HN 0.101 nan 8.150 nan 0.000 0.472 161 D N -0.172 120.311 120.400 0.139 0.000 2.228 161 D HA -0.185 4.444 4.640 -0.018 0.000 0.203 161 D C 1.421 177.795 176.300 0.124 0.000 0.988 161 D CA 1.098 55.211 54.000 0.189 0.000 0.864 161 D CB -0.242 40.686 40.800 0.214 0.000 0.928 161 D HN 0.406 nan 8.370 nan 0.000 0.469 162 I N -0.267 120.336 120.570 0.057 0.000 2.657 162 I HA -0.242 3.917 4.170 -0.018 0.000 0.261 162 I C 1.677 177.785 176.117 -0.015 0.000 1.212 162 I CA 0.736 62.055 61.300 0.032 0.000 1.453 162 I CB -0.158 37.850 38.000 0.014 0.000 1.092 162 I HN 0.166 nan 8.210 nan 0.000 0.452 163 C N -0.164 119.064 119.300 -0.120 0.000 2.432 163 C HA -0.149 4.300 4.460 -0.018 0.000 0.280 163 C C 2.392 177.255 174.990 -0.212 0.000 1.353 163 C CA 0.498 59.388 59.018 -0.213 0.000 1.766 163 C CB -1.401 26.113 27.740 -0.377 0.000 1.924 163 C HN 0.528 nan 8.230 nan 0.000 0.509 164 Y N 1.592 121.910 120.300 0.029 0.000 2.153 164 Y HA -0.037 4.502 4.550 -0.019 0.000 0.289 164 Y C 0.263 176.155 175.900 -0.013 0.000 1.127 164 Y CA 1.213 59.325 58.100 0.019 0.000 1.131 164 Y CB -2.320 36.166 38.460 0.043 0.000 0.995 164 Y HN 0.264 nan 8.280 nan 0.000 0.505 165 P HA -0.094 nan 4.420 nan 0.000 0.218 165 P C 1.781 179.086 177.300 0.008 0.000 1.149 165 P CA 2.041 65.163 63.100 0.036 0.000 0.817 165 P CB -0.275 31.453 31.700 0.046 0.000 0.785 166 G N 0.665 109.481 108.800 0.027 0.000 2.446 166 G HA2 -0.257 3.692 3.960 -0.018 0.000 0.217 166 G HA3 -0.257 3.692 3.960 -0.018 0.000 0.217 166 G C 1.502 176.489 174.900 0.145 0.000 1.168 166 G CA 0.697 45.829 45.100 0.053 0.000 0.771 166 G HN 0.260 nan 8.290 nan 0.000 0.551 167 L N 0.361 121.649 121.223 0.108 0.000 2.083 167 L HA -0.018 4.311 4.340 -0.018 0.000 0.209 167 L C 2.794 179.664 176.870 0.001 0.000 1.083 167 L CA 2.446 57.354 54.840 0.113 0.000 0.752 167 L CB -0.576 41.496 42.059 0.021 0.000 0.899 167 L HN 0.329 nan 8.230 nan 0.000 0.433 168 Q N -1.183 118.542 119.800 -0.126 0.000 2.096 168 Q HA -0.316 4.013 4.340 -0.018 0.000 0.204 168 Q C 2.166 177.853 176.000 -0.522 0.000 0.982 168 Q CA 2.346 57.880 55.803 -0.449 0.000 0.850 168 Q CB -0.855 27.533 28.738 -0.584 0.000 0.901 168 Q HN 0.644 nan 8.270 nan 0.000 0.422 169 Y N -0.284 119.803 120.300 -0.356 0.000 2.062 169 Y HA -0.373 4.167 4.550 -0.017 0.000 0.276 169 Y C 1.665 177.431 175.900 -0.223 0.000 1.189 169 Y CA 2.456 60.414 58.100 -0.237 0.000 1.130 169 Y CB -0.660 37.592 38.460 -0.347 0.000 0.959 169 Y HN 0.269 nan 8.280 nan 0.000 0.499 170 Y N -0.383 119.901 120.300 -0.027 0.000 2.200 170 Y HA -0.202 4.338 4.550 -0.017 0.000 0.290 170 Y C 2.457 178.286 175.900 -0.118 0.000 1.137 170 Y CA 1.595 59.640 58.100 -0.092 0.000 1.163 170 Y CB -0.783 37.681 38.460 0.007 0.000 0.988 170 Y HN 0.133 nan 8.280 nan 0.000 0.518 171 L N -1.989 119.236 121.223 0.004 0.000 2.083 171 L HA -0.266 4.063 4.340 -0.018 0.000 0.209 171 L C 2.146 179.073 176.870 0.096 0.000 1.083 171 L CA 1.004 55.843 54.840 -0.001 0.000 0.752 171 L CB -0.507 41.510 42.059 -0.071 0.000 0.899 171 L HN 0.368 nan 8.230 nan 0.000 0.433 172 W N 0.246 121.505 121.300 -0.069 0.000 2.436 172 W HA -0.049 4.610 4.660 -0.002 0.000 0.284 172 W C 2.663 179.106 176.519 -0.127 0.000 1.225 172 W CA 0.574 57.868 57.345 -0.084 0.000 1.271 172 W CB -0.567 28.831 29.460 -0.103 0.000 1.114 172 W HN 0.121 nan 8.180 nan 0.000 0.559 173 R N 0.014 120.523 120.500 0.016 0.000 2.200 173 R HA -0.127 4.202 4.340 -0.018 0.000 0.234 173 R C 1.870 178.178 176.300 0.013 0.000 1.127 173 R CA 1.006 57.069 56.100 -0.062 0.000 0.989 173 R CB -0.401 29.810 30.300 -0.149 0.000 0.869 173 R HN 0.262 nan 8.270 nan 0.000 0.459 174 L N -1.267 119.989 121.223 0.054 0.000 2.357 174 L HA 0.153 4.482 4.340 -0.018 0.000 0.211 174 L C 0.229 177.143 176.870 0.073 0.000 1.075 174 L CA 0.223 55.096 54.840 0.056 0.000 0.830 174 L CB 0.308 42.400 42.059 0.056 0.000 0.996 174 L HN -0.016 nan 8.230 nan 0.000 0.467 175 D N -0.781 119.692 120.400 0.122 0.000 2.688 175 D HA 0.117 4.746 4.640 -0.018 0.000 0.210 175 D C -2.267 174.154 176.300 0.201 0.000 1.333 175 D CA -1.178 52.899 54.000 0.128 0.000 0.920 175 D CB 2.104 42.981 40.800 0.128 0.000 1.554 175 D HN -0.257 nan 8.370 nan 0.000 0.579 176 P HA -0.002 nan 4.420 nan 0.000 0.225 176 P C 0.235 177.619 177.300 0.140 0.000 1.148 176 P CA 0.674 63.785 63.100 0.018 0.000 0.779 176 P CB 0.559 32.194 31.700 -0.108 0.000 0.780 177 D N -0.398 120.108 120.400 0.176 0.000 2.340 177 D HA 0.143 4.772 4.640 -0.018 0.000 0.217 177 D C 0.634 177.082 176.300 0.247 0.000 1.081 177 D CA 0.144 54.255 54.000 0.186 0.000 0.842 177 D CB 0.258 41.128 40.800 0.116 0.000 0.934 177 D HN 0.274 nan 8.370 nan 0.000 0.511 178 L N 1.233 122.653 121.223 0.328 0.000 2.276 178 L HA 0.402 4.731 4.340 -0.018 0.000 0.286 178 L C -0.050 177.008 176.870 0.312 0.000 1.061 178 L CA -0.343 54.694 54.840 0.328 0.000 0.807 178 L CB 1.311 43.591 42.059 0.368 0.000 1.177 178 L HN -0.315 nan 8.230 nan 0.000 0.429 179 L N 3.737 125.128 121.223 0.280 0.000 2.354 179 L HA 0.665 4.994 4.340 -0.018 0.000 0.269 179 L C -0.643 176.363 176.870 0.227 0.000 1.005 179 L CA -0.931 54.028 54.840 0.198 0.000 0.819 179 L CB 2.639 44.811 42.059 0.188 0.000 1.311 179 L HN 0.229 nan 8.230 nan 0.000 0.423 180 V N 1.000 120.978 119.914 0.107 0.000 2.459 180 V HA 0.814 4.923 4.120 -0.018 0.000 0.295 180 V C 0.277 176.453 176.094 0.137 0.000 1.029 180 V CA -0.357 62.045 62.300 0.169 0.000 0.874 180 V CB 1.592 33.475 31.823 0.101 0.000 0.985 180 V HN 0.889 nan 8.190 nan 0.000 0.438 181 G N 2.235 111.166 108.800 0.218 0.000 2.605 181 G HA2 0.818 4.767 3.960 -0.018 0.000 0.296 181 G HA3 0.818 4.767 3.960 -0.018 0.000 0.296 181 G C -0.670 174.393 174.900 0.271 0.000 1.304 181 G CA -0.276 44.965 45.100 0.234 0.000 0.941 181 G HN 0.827 nan 8.290 nan 0.000 0.475 182 T N -2.333 112.357 114.554 0.227 0.000 2.896 182 T HA 0.469 4.808 4.350 -0.018 0.000 0.297 182 T C 0.784 175.599 174.700 0.192 0.000 1.108 182 T CA -0.443 61.679 62.100 0.037 0.000 1.004 182 T CB 1.600 70.302 68.868 -0.277 0.000 1.159 182 T HN 0.367 nan 8.240 nan 0.000 0.499 183 V N 0.968 120.872 119.914 -0.017 0.000 2.453 183 V HA 0.054 4.163 4.120 -0.018 0.000 0.247 183 V C 1.921 178.039 176.094 0.040 0.000 1.048 183 V CA 1.595 63.872 62.300 -0.039 0.000 1.049 183 V CB -0.693 30.883 31.823 -0.412 0.000 0.672 183 V HN 1.010 nan 8.190 nan 0.000 0.457 184 E N -1.322 118.898 120.200 0.033 0.000 2.641 184 E HA 0.340 4.679 4.350 -0.018 0.000 0.224 184 E C 0.787 177.434 176.600 0.079 0.000 0.951 184 E CA 0.396 56.844 56.400 0.080 0.000 1.102 184 E CB 1.187 30.959 29.700 0.120 0.000 1.091 184 E HN 0.566 nan 8.360 nan 0.000 0.507 185 G N 0.175 109.010 108.800 0.058 0.000 3.291 185 G HA2 0.409 4.358 3.960 -0.018 0.000 0.173 185 G HA3 0.409 4.358 3.960 -0.018 0.000 0.173 185 G C -1.030 173.911 174.900 0.068 0.000 1.099 185 G CA -0.315 44.830 45.100 0.075 0.000 0.794 185 G HN -0.000 nan 8.290 nan 0.000 0.651 186 S N 0.528 116.279 115.700 0.085 0.000 2.532 186 S HA 0.729 5.189 4.470 -0.018 0.000 0.299 186 S C -2.941 171.719 174.600 0.099 0.000 1.105 186 S CA -1.107 57.142 58.200 0.081 0.000 1.018 186 S CB 1.964 65.214 63.200 0.084 0.000 1.021 186 S HN 0.196 nan 8.310 nan 0.000 0.483 187 P HA 0.214 nan 4.420 nan 0.000 0.272 187 P C -0.646 176.684 177.300 0.050 0.000 1.223 187 P CA -0.321 62.809 63.100 0.049 0.000 0.784 187 P CB 0.649 32.370 31.700 0.036 0.000 0.923 188 S N 1.559 117.284 115.700 0.042 0.000 2.669 188 S HA 0.236 4.696 4.470 -0.018 0.000 0.270 188 S C 0.891 175.507 174.600 0.028 0.000 1.225 188 S CA -0.348 57.892 58.200 0.068 0.000 0.991 188 S CB 0.014 63.246 63.200 0.053 0.000 0.987 188 S HN 0.314 nan 8.310 nan 0.000 0.552 189 F N 1.375 121.249 119.950 -0.127 0.000 2.161 189 F HA -0.101 4.417 4.527 -0.016 0.000 0.300 189 F C 1.719 177.340 175.800 -0.300 0.000 1.089 189 F CA 1.849 59.593 58.000 -0.426 0.000 1.282 189 F CB -0.683 37.930 39.000 -0.645 0.000 1.010 189 F HN 0.627 nan 8.300 nan 0.000 0.485 190 D N 0.020 120.268 120.400 -0.253 0.000 2.123 190 D HA -0.213 4.416 4.640 -0.018 0.000 0.196 190 D C 1.885 178.028 176.300 -0.261 0.000 0.992 190 D CA 1.666 55.502 54.000 -0.274 0.000 0.833 190 D CB -0.731 40.005 40.800 -0.107 0.000 0.954 190 D HN 0.474 nan 8.370 nan 0.000 0.455 191 N N -0.012 118.588 118.700 -0.166 0.000 2.104 191 N HA -0.128 4.602 4.740 -0.018 0.000 0.190 191 N C 1.921 177.335 175.510 -0.160 0.000 1.024 191 N CA 0.765 53.749 53.050 -0.110 0.000 0.853 191 N CB 0.056 38.523 38.487 -0.035 0.000 1.008 191 N HN -0.015 nan 8.380 nan 0.000 0.424 192 V N 1.274 121.025 119.914 -0.273 0.000 2.358 192 V HA -0.203 3.907 4.120 -0.018 0.000 0.246 192 V C 2.204 178.065 176.094 -0.387 0.000 1.047 192 V CA 1.506 63.630 62.300 -0.294 0.000 1.035 192 V CB -0.386 31.221 31.823 -0.361 0.000 0.658 192 V HN 0.355 nan 8.190 nan 0.000 0.452 193 M N -0.353 118.867 119.600 -0.632 0.000 2.117 193 M HA -0.157 4.312 4.480 -0.018 0.000 0.262 193 M C 2.357 178.503 176.300 -0.257 0.000 1.065 193 M CA 2.013 57.015 55.300 -0.497 0.000 1.114 193 M CB -0.517 31.718 32.600 -0.607 0.000 1.361 193 M HN 0.418 nan 8.290 nan 0.000 0.408 194 A N 0.252 122.947 122.820 -0.207 0.000 1.940 194 A HA -0.171 4.138 4.320 -0.018 0.000 0.219 194 A C 1.945 179.483 177.584 -0.077 0.000 1.176 194 A CA 1.538 53.506 52.037 -0.116 0.000 0.631 194 A CB -0.573 18.376 19.000 -0.085 0.000 0.814 194 A HN 0.449 nan 8.150 nan 0.000 0.446 195 E N 0.130 120.293 120.200 -0.061 0.000 2.110 195 E HA -0.164 4.175 4.350 -0.018 0.000 0.193 195 E C 2.029 178.616 176.600 -0.021 0.000 0.988 195 E CA 1.077 57.475 56.400 -0.004 0.000 0.804 195 E CB -0.446 29.299 29.700 0.076 0.000 0.745 195 E HN 0.701 nan 8.360 nan 0.000 0.458 196 L N 1.220 122.407 121.223 -0.060 0.000 2.093 196 L HA -0.171 4.159 4.340 -0.018 0.000 0.208 196 L C 2.020 178.861 176.870 -0.048 0.000 1.085 196 L CA 0.947 55.757 54.840 -0.050 0.000 0.755 196 L CB -0.357 41.655 42.059 -0.080 0.000 0.904 196 L HN -0.019 nan 8.230 nan 0.000 0.435 197 D N -0.028 120.333 120.400 -0.064 0.000 2.117 197 D HA -0.142 4.487 4.640 -0.018 0.000 0.198 197 D C 2.254 178.530 176.300 -0.040 0.000 0.982 197 D CA 1.719 55.687 54.000 -0.053 0.000 0.828 197 D CB -0.214 40.550 40.800 -0.061 0.000 0.967 197 D HN 0.339 nan 8.370 nan 0.000 0.464 198 V N -0.864 119.026 119.914 -0.040 0.000 2.809 198 V HA -0.038 4.072 4.120 -0.018 0.000 0.256 198 V C 1.912 177.987 176.094 -0.033 0.000 1.080 198 V CA 1.123 63.401 62.300 -0.037 0.000 1.102 198 V CB -0.584 31.213 31.823 -0.043 0.000 0.705 198 V HN -0.051 nan 8.190 nan 0.000 0.475 199 R N 0.151 120.636 120.500 -0.026 0.000 2.300 199 R HA 0.245 4.574 4.340 -0.018 0.000 0.199 199 R C 0.739 177.032 176.300 -0.011 0.000 0.920 199 R CA 0.025 56.115 56.100 -0.017 0.000 1.046 199 R CB -0.127 30.172 30.300 -0.001 0.000 0.984 199 R HN 0.505 nan 8.270 nan 0.000 0.493 200 K N 0.164 120.554 120.400 -0.016 0.000 3.003 200 K HA -0.226 4.083 4.320 -0.018 0.000 0.257 200 K C -0.394 176.203 176.600 -0.005 0.000 0.958 200 K CA 0.434 56.712 56.287 -0.014 0.000 0.707 200 K CB -1.511 30.981 32.500 -0.013 0.000 1.279 200 K HN 0.299 nan 8.250 nan 0.000 0.479 201 A N 1.153 123.973 122.820 -0.001 0.000 2.488 201 A HA 0.108 4.417 4.320 -0.018 0.000 0.249 201 A C 1.083 178.670 177.584 0.004 0.000 1.083 201 A CA -0.035 52.010 52.037 0.012 0.000 0.768 201 A CB 0.414 19.427 19.000 0.022 0.000 1.017 201 A HN 0.200 nan 8.150 nan 0.000 0.496 202 K N 1.247 121.652 120.400 0.008 0.000 2.284 202 K HA 0.075 4.385 4.320 -0.018 0.000 0.198 202 K C 0.777 177.366 176.600 -0.018 0.000 1.048 202 K CA 0.771 57.056 56.287 -0.004 0.000 0.987 202 K CB 0.166 32.666 32.500 -0.001 0.000 0.800 202 K HN 0.714 nan 8.250 nan 0.000 0.486 203 R N 0.703 121.197 120.500 -0.009 0.000 2.532 203 R HA 0.414 4.743 4.340 -0.018 0.000 0.297 203 R C -1.594 174.685 176.300 -0.035 0.000 0.984 203 R CA -0.320 55.744 56.100 -0.059 0.000 0.884 203 R CB 1.584 31.861 30.300 -0.039 0.000 1.182 203 R HN -0.234 nan 8.270 nan 0.000 0.442 204 V N 4.600 124.442 119.914 -0.119 0.000 2.588 204 V HA 0.454 4.564 4.120 -0.018 0.000 0.304 204 V C -1.006 174.982 176.094 -0.175 0.000 1.042 204 V CA -0.799 61.482 62.300 -0.031 0.000 0.877 204 V CB 1.623 33.454 31.823 0.014 0.000 0.996 204 V HN 0.712 nan 8.190 nan 0.000 0.425 205 W N 4.959 126.253 121.300 -0.010 0.000 2.376 205 W HA 0.738 5.386 4.660 -0.021 0.000 0.322 205 W C -0.613 175.877 176.519 -0.048 0.000 1.160 205 W CA -0.488 56.837 57.345 -0.033 0.000 1.218 205 W CB 0.879 30.304 29.460 -0.059 0.000 1.205 205 W HN 0.290 nan 8.180 nan 0.000 0.559 206 L N 4.144 125.456 121.223 0.149 0.000 2.356 206 L HA 0.588 4.917 4.340 -0.018 0.000 0.277 206 L C -0.208 176.702 176.870 0.068 0.000 0.996 206 L CA -0.661 54.243 54.840 0.106 0.000 0.822 206 L CB 1.123 43.269 42.059 0.145 0.000 1.256 206 L HN 0.286 nan 8.230 nan 0.000 0.413 207 M N 3.823 123.423 119.600 0.001 0.000 2.393 207 M HA 0.489 4.959 4.480 -0.018 0.000 0.299 207 M C -2.630 173.749 176.300 0.132 0.000 1.103 207 M CA -1.635 53.697 55.300 0.053 0.000 0.910 207 M CB 2.829 35.437 32.600 0.012 0.000 1.659 207 M HN 0.199 nan 8.290 nan 0.000 0.445 208 P HA 0.064 nan 4.420 nan 0.000 0.271 208 P C -0.005 177.430 177.300 0.225 0.000 1.216 208 P CA -0.392 62.776 63.100 0.113 0.000 0.776 208 P CB 0.718 32.461 31.700 0.071 0.000 0.881 209 L N 2.591 123.942 121.223 0.213 0.000 2.477 209 L HA 0.146 4.475 4.340 -0.018 0.000 0.220 209 L C 0.898 177.893 176.870 0.209 0.000 1.106 209 L CA 0.975 55.954 54.840 0.232 0.000 0.851 209 L CB -0.772 41.433 42.059 0.243 0.000 0.994 209 L HN 0.307 nan 8.230 nan 0.000 0.462 210 M N -2.449 117.257 119.600 0.177 0.000 2.227 210 M HA 0.333 4.802 4.480 -0.018 0.000 0.316 210 M C 1.501 177.945 176.300 0.240 0.000 1.144 210 M CA 0.580 55.999 55.300 0.199 0.000 1.121 210 M CB -0.349 32.322 32.600 0.119 0.000 1.440 210 M HN -0.035 nan 8.290 nan 0.000 0.473 211 A N 1.830 124.813 122.820 0.271 0.000 1.908 211 A HA 0.089 4.398 4.320 -0.018 0.000 0.218 211 A C 1.133 178.812 177.584 0.158 0.000 1.181 211 A CA 1.919 54.100 52.037 0.241 0.000 0.627 211 A CB -0.712 18.277 19.000 -0.019 0.000 0.818 211 A HN 0.933 nan 8.150 nan 0.000 0.445 212 V N -4.546 115.443 119.914 0.125 0.000 2.628 212 V HA 0.803 4.912 4.120 -0.018 0.000 0.306 212 V C 0.029 176.176 176.094 0.089 0.000 1.045 212 V CA -0.744 61.617 62.300 0.103 0.000 0.905 212 V CB 1.317 33.190 31.823 0.083 0.000 0.997 212 V HN 0.808 nan 8.190 nan 0.000 0.436 213 A N 4.128 126.992 122.820 0.073 0.000 2.797 213 A HA 0.696 5.006 4.320 -0.018 0.000 0.296 213 A C 0.850 178.441 177.584 0.012 0.000 1.580 213 A CA 0.450 52.507 52.037 0.034 0.000 1.277 213 A CB -1.089 17.921 19.000 0.016 0.000 1.101 213 A HN 1.666 nan 8.150 nan 0.000 0.562 214 G N 1.105 109.914 108.800 0.014 0.000 2.829 214 G HA2 0.283 4.233 3.960 -0.018 0.000 0.173 214 G HA3 0.283 4.233 3.960 -0.018 0.000 0.173 214 G C 0.697 175.570 174.900 -0.044 0.000 1.476 214 G CA 0.522 45.626 45.100 0.007 0.000 1.072 214 G HN 0.612 nan 8.290 nan 0.000 0.577 215 D N -1.988 118.367 120.400 -0.075 0.000 2.149 215 D HA -0.143 4.487 4.640 -0.018 0.000 0.201 215 D C 1.891 178.070 176.300 -0.202 0.000 0.972 215 D CA 1.159 55.073 54.000 -0.144 0.000 0.835 215 D CB -0.165 40.539 40.800 -0.161 0.000 0.966 215 D HN 0.324 nan 8.370 nan 0.000 0.476 216 H N 0.136 119.100 119.070 -0.177 0.000 2.352 216 H HA -0.048 4.497 4.556 -0.018 0.000 0.299 216 H C 2.193 177.338 175.328 -0.306 0.000 1.097 216 H CA 1.581 57.459 56.048 -0.284 0.000 1.311 216 H CB -0.475 29.047 29.762 -0.400 0.000 1.377 216 H HN 0.383 nan 8.280 nan 0.000 0.504 217 A N 0.962 123.713 122.820 -0.115 0.000 1.930 217 A HA -0.143 4.166 4.320 -0.018 0.000 0.217 217 A C 2.502 180.000 177.584 -0.144 0.000 1.175 217 A CA 1.326 53.275 52.037 -0.148 0.000 0.627 217 A CB -0.255 18.695 19.000 -0.084 0.000 0.815 217 A HN 0.291 nan 8.150 nan 0.000 0.443 218 R N -1.107 119.322 120.500 -0.118 0.000 2.173 218 R HA 0.059 4.388 4.340 -0.018 0.000 0.208 218 R C 1.256 177.490 176.300 -0.110 0.000 1.035 218 R CA 1.022 57.060 56.100 -0.103 0.000 1.004 218 R CB 0.023 30.274 30.300 -0.082 0.000 0.917 218 R HN 0.510 nan 8.270 nan 0.000 0.462 219 N N -0.169 118.452 118.700 -0.131 0.000 2.607 219 N HA -0.026 4.703 4.740 -0.018 0.000 0.207 219 N C 0.880 176.300 175.510 -0.150 0.000 1.040 219 N CA 0.755 53.731 53.050 -0.123 0.000 0.947 219 N CB -0.012 38.405 38.487 -0.117 0.000 1.293 219 N HN 0.001 nan 8.380 nan 0.000 0.446 220 D N 0.983 121.264 120.400 -0.199 0.000 2.162 220 D HA -0.031 4.598 4.640 -0.018 0.000 0.203 220 D C 1.833 177.805 176.300 -0.546 0.000 0.967 220 D CA 0.624 54.447 54.000 -0.295 0.000 0.840 220 D CB 0.127 40.769 40.800 -0.264 0.000 0.972 220 D HN 0.186 nan 8.370 nan 0.000 0.482 221 M N -0.080 119.178 119.600 -0.568 0.000 2.191 221 M HA 0.048 4.518 4.480 -0.018 0.000 0.262 221 M C 1.172 177.336 176.300 -0.226 0.000 1.083 221 M CA 1.308 56.258 55.300 -0.583 0.000 1.154 221 M CB 0.365 32.662 32.600 -0.504 0.000 1.344 221 M HN -0.024 nan 8.290 nan 0.000 0.431 222 A N -0.049 122.670 122.820 -0.169 0.000 2.571 222 A HA 0.448 4.757 4.320 -0.018 0.000 0.274 222 A C 0.854 178.390 177.584 -0.080 0.000 1.196 222 A CA -0.019 51.961 52.037 -0.096 0.000 0.957 222 A CB -0.541 18.408 19.000 -0.086 0.000 1.150 222 A HN 0.492 nan 8.150 nan 0.000 0.539 223 G N -0.523 108.223 108.800 -0.090 0.000 2.690 223 G HA2 0.251 4.200 3.960 -0.018 0.000 0.239 223 G HA3 0.251 4.200 3.960 -0.018 0.000 0.239 223 G C 0.096 174.970 174.900 -0.044 0.000 1.233 223 G CA 0.031 45.091 45.100 -0.066 0.000 0.847 223 G HN 0.142 nan 8.290 nan 0.000 0.588 224 D N -0.561 119.817 120.400 -0.036 0.000 2.269 224 D HA -0.028 4.601 4.640 -0.018 0.000 0.208 224 D C 1.597 177.887 176.300 -0.017 0.000 0.963 224 D CA 0.620 54.605 54.000 -0.025 0.000 0.864 224 D CB 0.153 40.939 40.800 -0.024 0.000 0.936 224 D HN 0.662 nan 8.370 nan 0.000 0.505 225 E N 1.184 121.373 120.200 -0.018 0.000 2.392 225 E HA -0.036 4.303 4.350 -0.018 0.000 0.256 225 E C 0.130 176.731 176.600 0.002 0.000 1.145 225 E CA -0.025 56.370 56.400 -0.008 0.000 0.929 225 E CB 0.748 30.442 29.700 -0.010 0.000 0.998 225 E HN -0.146 nan 8.360 nan 0.000 0.442 226 D N 0.580 120.986 120.400 0.011 0.000 2.178 226 D HA -0.159 4.470 4.640 -0.018 0.000 0.201 226 D C 1.123 177.446 176.300 0.038 0.000 0.980 226 D CA 1.684 55.698 54.000 0.023 0.000 0.842 226 D CB -0.137 40.678 40.800 0.024 0.000 0.948 226 D HN 0.622 nan 8.370 nan 0.000 0.472 227 D N 0.216 120.639 120.400 0.038 0.000 2.340 227 D HA -0.051 4.578 4.640 -0.018 0.000 0.220 227 D C 0.379 176.716 176.300 0.062 0.000 1.039 227 D CA -0.021 54.016 54.000 0.061 0.000 0.866 227 D CB -0.272 40.565 40.800 0.061 0.000 0.913 227 D HN 0.072 nan 8.370 nan 0.000 0.523 228 S N -0.419 115.298 115.700 0.027 0.000 2.573 228 S HA -0.029 4.430 4.470 -0.018 0.000 0.277 228 S C 1.025 175.664 174.600 0.065 0.000 1.346 228 S CA -0.696 57.506 58.200 0.002 0.000 1.034 228 S CB 0.790 63.967 63.200 -0.038 0.000 0.879 228 S HN 0.157 nan 8.310 nan 0.000 0.528 229 W N 1.633 122.710 121.300 -0.373 0.000 2.318 229 W HA -0.116 4.535 4.660 -0.016 0.000 0.313 229 W C 3.082 179.493 176.519 -0.180 0.000 1.221 229 W CA 1.922 58.929 57.345 -0.563 0.000 1.266 229 W CB -1.942 27.074 29.460 -0.740 0.000 1.150 229 W HN 0.997 nan 8.180 nan 0.000 0.496 230 T N -3.393 111.218 114.554 0.095 0.000 2.821 230 T HA -0.128 4.212 4.350 -0.018 0.000 0.267 230 T C 1.928 176.658 174.700 0.050 0.000 1.046 230 T CA 1.808 63.943 62.100 0.059 0.000 1.139 230 T CB -0.826 68.046 68.868 0.007 0.000 0.871 230 T HN -0.032 nan 8.240 nan 0.000 0.454 231 S N 1.774 117.499 115.700 0.042 0.000 2.368 231 S HA -0.138 4.322 4.470 -0.018 0.000 0.225 231 S C 2.306 176.944 174.600 0.063 0.000 1.030 231 S CA 1.339 59.562 58.200 0.039 0.000 0.999 231 S CB -0.435 62.783 63.200 0.029 0.000 0.844 231 S HN 0.641 nan 8.310 nan 0.000 0.459 232 Q N 0.436 120.298 119.800 0.105 0.000 2.119 232 Q HA 0.014 4.343 4.340 -0.018 0.000 0.201 232 Q C 2.186 178.265 176.000 0.131 0.000 0.972 232 Q CA 0.958 56.849 55.803 0.146 0.000 0.847 232 Q CB -0.336 28.565 28.738 0.272 0.000 0.903 232 Q HN 0.483 nan 8.270 nan 0.000 0.433 233 L N 0.115 121.427 121.223 0.148 0.000 2.056 233 L HA -0.141 4.188 4.340 -0.018 0.000 0.207 233 L C 2.540 179.434 176.870 0.040 0.000 1.078 233 L CA 0.866 55.764 54.840 0.096 0.000 0.749 233 L CB -0.632 41.492 42.059 0.107 0.000 0.901 233 L HN 0.193 nan 8.230 nan 0.000 0.433 234 A N 0.147 122.986 122.820 0.031 0.000 1.940 234 A HA -0.213 4.096 4.320 -0.018 0.000 0.219 234 A C 2.392 179.983 177.584 0.010 0.000 1.176 234 A CA 1.492 53.534 52.037 0.009 0.000 0.631 234 A CB -0.490 18.511 19.000 0.002 0.000 0.814 234 A HN 0.323 nan 8.150 nan 0.000 0.446 235 R N -0.476 120.037 120.500 0.022 0.000 2.148 235 R HA -0.099 4.230 4.340 -0.018 0.000 0.227 235 R C 1.707 178.013 176.300 0.009 0.000 1.103 235 R CA 1.404 57.513 56.100 0.016 0.000 0.983 235 R CB -0.190 30.124 30.300 0.024 0.000 0.874 235 R HN 0.741 nan 8.270 nan 0.000 0.451 236 R N -0.408 120.097 120.500 0.009 0.000 2.480 236 R HA 0.178 4.507 4.340 -0.018 0.000 0.277 236 R C 0.556 176.851 176.300 -0.008 0.000 1.008 236 R CA 0.578 56.676 56.100 -0.004 0.000 1.090 236 R CB 0.273 30.565 30.300 -0.014 0.000 1.234 236 R HN 0.129 nan 8.270 nan 0.000 0.549 237 G N 1.239 110.036 108.800 -0.006 0.000 2.148 237 G HA2 -0.277 3.672 3.960 -0.018 0.000 0.254 237 G HA3 -0.277 3.672 3.960 -0.018 0.000 0.254 237 G C 0.015 174.906 174.900 -0.015 0.000 0.981 237 G CA 0.196 45.290 45.100 -0.011 0.000 0.670 237 G HN 0.388 nan 8.290 nan 0.000 0.528 238 I N 0.865 121.426 120.570 -0.015 0.000 2.365 238 I HA 0.239 4.398 4.170 -0.018 0.000 0.291 238 I C 0.842 176.936 176.117 -0.039 0.000 1.004 238 I CA -0.462 60.825 61.300 -0.023 0.000 1.311 238 I CB 1.398 39.389 38.000 -0.015 0.000 1.401 238 I HN 0.153 nan 8.210 nan 0.000 0.491 239 E N 6.099 126.263 120.200 -0.061 0.000 2.081 239 E HA 0.282 4.621 4.350 -0.018 0.000 0.270 239 E C -0.479 176.031 176.600 -0.150 0.000 1.180 239 E CA -0.502 55.839 56.400 -0.099 0.000 0.926 239 E CB 0.599 30.234 29.700 -0.108 0.000 1.035 239 E HN 0.690 nan 8.360 nan 0.000 0.418 240 A N 5.539 128.281 122.820 -0.129 0.000 2.328 240 A HA 0.236 4.545 4.320 -0.018 0.000 0.284 240 A C -0.297 177.136 177.584 -0.250 0.000 1.160 240 A CA -0.508 51.442 52.037 -0.146 0.000 0.818 240 A CB 0.544 19.512 19.000 -0.053 0.000 1.087 240 A HN 0.476 nan 8.150 nan 0.000 0.504 241 K N 4.260 124.422 120.400 -0.397 0.000 2.499 241 K HA 0.310 4.619 4.320 -0.018 0.000 0.215 241 K C -2.946 173.517 176.600 -0.227 0.000 1.041 241 K CA -1.707 54.264 56.287 -0.527 0.000 1.031 241 K CB 1.326 32.989 32.500 -1.395 0.000 1.479 241 K HN 0.514 nan 8.250 nan 0.000 0.518 242 P HA 0.159 nan 4.420 nan 0.000 0.275 242 P C -0.273 177.038 177.300 0.019 0.000 1.227 242 P CA -0.435 62.652 63.100 -0.021 0.000 0.781 242 P CB 1.248 32.923 31.700 -0.042 0.000 0.906 243 V N 4.891 124.841 119.914 0.060 0.000 2.376 243 V HA 0.193 4.303 4.120 -0.018 0.000 0.287 243 V C 0.694 176.758 176.094 -0.050 0.000 1.015 243 V CA -0.457 61.877 62.300 0.056 0.000 0.834 243 V CB 1.176 33.109 31.823 0.185 0.000 1.001 243 V HN 0.385 nan 8.190 nan 0.000 0.428 244 L N 5.965 127.063 121.223 -0.208 0.000 2.480 244 L HA 0.405 4.735 4.340 -0.018 0.000 0.243 244 L C -0.186 176.467 176.870 -0.362 0.000 1.315 244 L CA 0.112 54.814 54.840 -0.230 0.000 1.231 244 L CB -0.775 41.166 42.059 -0.195 0.000 1.444 244 L HN 0.600 nan 8.230 nan 0.000 0.409 245 H N 0.436 119.545 119.070 0.065 0.000 2.689 245 H HA 0.382 4.927 4.556 -0.018 0.000 0.346 245 H C 0.279 175.662 175.328 0.092 0.000 1.037 245 H CA -0.736 55.356 56.048 0.073 0.000 1.234 245 H CB 2.029 31.837 29.762 0.078 0.000 1.572 245 H HN 0.395 nan 8.280 nan 0.000 0.524 246 G N 0.582 109.510 108.800 0.214 0.000 2.606 246 G HA2 0.131 4.080 3.960 -0.018 0.000 0.252 246 G HA3 0.131 4.080 3.960 -0.018 0.000 0.252 246 G C 1.095 176.125 174.900 0.218 0.000 1.206 246 G CA 0.114 45.327 45.100 0.188 0.000 0.861 246 G HN 0.635 nan 8.290 nan 0.000 0.561 247 T N -1.807 112.894 114.554 0.245 0.000 2.962 247 T HA -0.016 4.324 4.350 -0.018 0.000 0.270 247 T C 2.404 177.289 174.700 0.308 0.000 1.088 247 T CA 1.414 63.666 62.100 0.252 0.000 1.127 247 T CB -0.163 68.843 68.868 0.231 0.000 0.883 247 T HN 0.698 nan 8.240 nan 0.000 0.493 248 A N 2.027 125.054 122.820 0.344 0.000 2.125 248 A HA -0.091 4.218 4.320 -0.018 0.000 0.219 248 A C 2.254 179.947 177.584 0.181 0.000 1.156 248 A CA 1.206 53.419 52.037 0.293 0.000 0.671 248 A CB -0.526 18.546 19.000 0.120 0.000 0.794 248 A HN 0.700 nan 8.150 nan 0.000 0.459 249 E N 0.139 120.425 120.200 0.143 0.000 2.285 249 E HA -0.018 4.321 4.350 -0.018 0.000 0.194 249 E C 0.733 177.365 176.600 0.054 0.000 0.997 249 E CA 0.473 56.917 56.400 0.072 0.000 0.845 249 E CB -0.076 29.637 29.700 0.022 0.000 0.782 249 E HN 0.457 nan 8.360 nan 0.000 0.491 250 S N 1.250 117.002 115.700 0.087 0.000 2.499 250 S HA 0.016 4.475 4.470 -0.018 0.000 0.275 250 S C 0.612 175.246 174.600 0.058 0.000 1.257 250 S CA -0.723 57.511 58.200 0.057 0.000 1.050 250 S CB 0.942 64.177 63.200 0.057 0.000 0.937 250 S HN -0.052 nan 8.310 nan 0.000 0.490 251 D N 4.471 124.890 120.400 0.031 0.000 2.144 251 D HA -0.064 4.566 4.640 -0.018 0.000 0.199 251 D C 2.098 178.404 176.300 0.011 0.000 0.984 251 D CA 1.586 55.602 54.000 0.026 0.000 0.834 251 D CB -0.472 40.334 40.800 0.010 0.000 0.955 251 D HN 0.688 nan 8.370 nan 0.000 0.465 252 A N 0.671 123.487 122.820 -0.006 0.000 1.930 252 A HA -0.104 4.205 4.320 -0.018 0.000 0.217 252 A C 2.527 180.071 177.584 -0.066 0.000 1.175 252 A CA 1.060 53.077 52.037 -0.035 0.000 0.627 252 A CB -0.588 18.391 19.000 -0.036 0.000 0.815 252 A HN 0.145 nan 8.150 nan 0.000 0.443 253 V N -0.181 119.700 119.914 -0.056 0.000 2.358 253 V HA -0.187 3.923 4.120 -0.018 0.000 0.246 253 V C 3.022 179.053 176.094 -0.105 0.000 1.047 253 V CA 1.754 63.975 62.300 -0.131 0.000 1.035 253 V CB -1.267 30.500 31.823 -0.093 0.000 0.658 253 V HN 0.581 nan 8.190 nan 0.000 0.452 254 A N 0.263 123.137 122.820 0.090 0.000 1.972 254 A HA -0.110 4.199 4.320 -0.018 0.000 0.219 254 A C 2.417 180.077 177.584 0.127 0.000 1.169 254 A CA 1.923 54.113 52.037 0.256 0.000 0.635 254 A CB -0.749 18.379 19.000 0.214 0.000 0.810 254 A HN 0.582 nan 8.150 nan 0.000 0.446 255 A N -0.127 122.701 122.820 0.014 0.000 2.024 255 A HA -0.116 4.193 4.320 -0.018 0.000 0.220 255 A C 2.053 179.574 177.584 -0.104 0.000 1.164 255 A CA 1.596 53.615 52.037 -0.030 0.000 0.643 255 A CB -0.582 18.390 19.000 -0.047 0.000 0.806 255 A HN 0.542 nan 8.150 nan 0.000 0.451 256 I N -2.186 118.253 120.570 -0.218 0.000 2.286 256 I HA -0.221 3.938 4.170 -0.018 0.000 0.245 256 I C 2.466 178.218 176.117 -0.608 0.000 1.104 256 I CA 0.729 61.762 61.300 -0.444 0.000 1.397 256 I CB -0.344 37.344 38.000 -0.520 0.000 1.072 256 I HN 0.468 nan 8.210 nan 0.000 0.417 257 W N 1.232 122.349 121.300 -0.305 0.000 2.335 257 W HA -0.179 4.471 4.660 -0.017 0.000 0.311 257 W C 2.457 178.910 176.519 -0.110 0.000 1.213 257 W CA 1.113 58.349 57.345 -0.181 0.000 1.274 257 W CB -1.049 28.377 29.460 -0.057 0.000 1.148 257 W HN 0.175 nan 8.180 nan 0.000 0.498 258 L N -0.350 120.962 121.223 0.149 0.000 2.042 258 L HA -0.233 4.096 4.340 -0.018 0.000 0.210 258 L C 2.664 179.584 176.870 0.083 0.000 1.076 258 L CA 1.485 56.390 54.840 0.108 0.000 0.749 258 L CB -0.918 41.185 42.059 0.073 0.000 0.893 258 L HN -0.091 nan 8.230 nan 0.000 0.432 259 R N -0.892 119.606 120.500 -0.004 0.000 2.092 259 R HA -0.132 4.198 4.340 -0.018 0.000 0.231 259 R C 2.268 178.650 176.300 0.137 0.000 1.119 259 R CA 1.294 57.409 56.100 0.025 0.000 0.970 259 R CB -0.196 30.075 30.300 -0.049 0.000 0.864 259 R HN 0.528 nan 8.270 nan 0.000 0.440 260 H N -0.735 118.371 119.070 0.060 0.000 2.389 260 H HA -0.133 4.412 4.556 -0.018 0.000 0.299 260 H C 1.958 177.324 175.328 0.064 0.000 1.081 260 H CA 0.951 57.035 56.048 0.060 0.000 1.345 260 H CB 0.162 29.975 29.762 0.085 0.000 1.393 260 H HN 0.102 nan 8.280 nan 0.000 0.520 261 L N 1.316 122.657 121.223 0.196 0.000 2.027 261 L HA -0.156 4.173 4.340 -0.018 0.000 0.206 261 L C 1.435 178.347 176.870 0.070 0.000 1.074 261 L CA 1.689 56.588 54.840 0.098 0.000 0.745 261 L CB -0.456 41.649 42.059 0.076 0.000 0.898 261 L HN 0.116 nan 8.230 nan 0.000 0.433 262 D N 0.003 120.477 120.400 0.124 0.000 2.133 262 D HA -0.199 4.430 4.640 -0.018 0.000 0.195 262 D C 1.753 178.095 176.300 0.071 0.000 0.997 262 D CA 1.561 55.628 54.000 0.112 0.000 0.840 262 D CB -0.259 40.617 40.800 0.126 0.000 0.947 262 D HN 0.447 nan 8.370 nan 0.000 0.452 263 D N 0.288 120.737 120.400 0.081 0.000 2.144 263 D HA -0.061 4.569 4.640 -0.018 0.000 0.200 263 D C 2.026 178.348 176.300 0.037 0.000 0.978 263 D CA 1.135 55.169 54.000 0.057 0.000 0.833 263 D CB -0.263 40.573 40.800 0.060 0.000 0.961 263 D HN 0.164 nan 8.370 nan 0.000 0.470 264 A N 0.756 123.598 122.820 0.037 0.000 1.898 264 A HA -0.081 4.228 4.320 -0.018 0.000 0.216 264 A C 2.383 179.966 177.584 -0.002 0.000 1.181 264 A CA 0.720 52.768 52.037 0.018 0.000 0.620 264 A CB -0.770 18.241 19.000 0.019 0.000 0.819 264 A HN 0.171 nan 8.150 nan 0.000 0.442 265 L N -0.577 120.631 121.223 -0.026 0.000 2.043 265 L HA -0.256 4.073 4.340 -0.018 0.000 0.212 265 L C 3.065 179.930 176.870 -0.010 0.000 1.075 265 L CA 1.312 56.127 54.840 -0.043 0.000 0.752 265 L CB -0.550 41.448 42.059 -0.101 0.000 0.891 265 L HN 0.436 nan 8.230 nan 0.000 0.432 266 A N -0.271 122.553 122.820 0.007 0.000 1.969 266 A HA -0.162 4.147 4.320 -0.018 0.000 0.218 266 A C 2.317 179.911 177.584 0.016 0.000 1.169 266 A CA 1.153 53.198 52.037 0.013 0.000 0.635 266 A CB -0.452 18.561 19.000 0.021 0.000 0.810 266 A HN 0.324 nan 8.150 nan 0.000 0.445 267 R N -0.464 120.048 120.500 0.019 0.000 2.285 267 R HA 0.057 4.387 4.340 -0.018 0.000 0.213 267 R C 1.263 177.587 176.300 0.039 0.000 1.068 267 R CA 0.576 56.692 56.100 0.026 0.000 1.004 267 R CB -0.378 29.936 30.300 0.025 0.000 0.873 267 R HN 0.518 nan 8.270 nan 0.000 0.467 268 L N 0.523 121.772 121.223 0.043 0.000 2.478 268 L HA -0.039 4.290 4.340 -0.018 0.000 0.223 268 L C -0.207 176.702 176.870 0.064 0.000 1.140 268 L CA 0.079 54.972 54.840 0.088 0.000 0.842 268 L CB -0.554 41.559 42.059 0.090 0.000 0.953 268 L HN 0.208 nan 8.230 nan 0.000 0.452 269 N N 0.000 118.713 118.700 0.022 0.000 1.763 269 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 269 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 269 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 269 N HN 0.000 nan 8.380 nan 0.000 0.667