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 1b74_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGIFDSGV GGLTVLKAIR NRYRKVDIVY LGDTARVPYG IRSKDTIIRY DATA SEQUENCE SLECAGFLKD KGVDIIVVAC NTASAYALER LKKEINVPVF GVIEPGVKEA DATA SEQUENCE LKKSRNKKIG VIGTPATVKS GAYQRKLEEG GADVFAKACP LFAPLAEEGL DATA SEQUENCE LEGEITRKVV EHYLKEFKGK IDTLILGCTH YPLLKKEIKK FLGDAEVVDS DATA SEQUENCE SEALSLSLHN FIKDDGSSSL ELFFTDLSPN LQFLIKLILG RDYPVKLAEG DATA SEQUENCE VF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 K N 1.329 121.737 120.400 0.013 0.000 2.323 2 K HA 0.769 5.088 4.320 -0.001 0.000 0.259 2 K C -1.918 174.699 176.600 0.027 0.000 0.947 2 K CA -0.547 55.754 56.287 0.024 0.000 0.819 2 K CB 1.528 34.042 32.500 0.025 0.000 1.109 2 K HN 0.742 nan 8.250 nan 0.000 0.429 3 I N 3.355 123.947 120.570 0.036 0.000 2.331 3 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 3 I C 0.539 176.703 176.117 0.077 0.000 0.998 3 I CA -0.743 60.583 61.300 0.044 0.000 1.267 3 I CB 1.774 39.789 38.000 0.024 0.000 1.386 3 I HN 0.745 nan 8.210 nan 0.000 0.476 4 G N 7.259 116.113 108.800 0.089 0.000 2.356 4 G HA2 0.741 4.701 3.960 -0.001 0.000 0.322 4 G HA3 0.741 4.701 3.960 -0.001 0.000 0.322 4 G C -0.743 174.245 174.900 0.146 0.000 1.125 4 G CA -0.420 44.749 45.100 0.115 0.000 0.885 4 G HN 0.503 nan 8.290 nan 0.000 0.467 5 I N 1.840 122.508 120.570 0.165 0.000 2.499 5 I HA 0.456 4.626 4.170 -0.001 0.000 0.288 5 I C -0.789 175.368 176.117 0.066 0.000 1.048 5 I CA -0.804 60.590 61.300 0.155 0.000 1.062 5 I CB 1.999 40.143 38.000 0.241 0.000 1.238 5 I HN 0.589 nan 8.210 nan 0.000 0.426 6 F N 4.056 123.928 119.950 -0.131 0.000 2.620 6 F HA 0.893 5.419 4.527 -0.001 0.000 0.320 6 F C -1.352 174.324 175.800 -0.208 0.000 1.069 6 F CA -0.542 57.280 58.000 -0.296 0.000 0.953 6 F CB 1.933 40.807 39.000 -0.210 0.000 1.322 6 F HN 0.313 nan 8.300 nan 0.000 0.479 7 D N -0.443 119.831 120.400 -0.210 0.000 2.653 7 D HA 0.234 4.874 4.640 -0.001 0.000 0.258 7 D C -0.046 176.149 176.300 -0.175 0.000 1.252 7 D CA 0.015 53.883 54.000 -0.220 0.000 0.777 7 D CB 2.300 43.069 40.800 -0.051 0.000 1.339 7 D HN 0.595 nan 8.370 nan 0.000 0.422 8 S N -0.446 115.045 115.700 -0.348 0.000 2.522 8 S HA 0.361 4.831 4.470 -0.001 0.000 0.227 8 S C 1.069 175.615 174.600 -0.090 0.000 0.986 8 S CA 0.785 58.714 58.200 -0.453 0.000 0.929 8 S CB 0.327 63.010 63.200 -0.861 0.000 0.769 8 S HN 0.507 nan 8.310 nan 0.000 0.529 9 G N 0.903 109.716 108.800 0.021 0.000 3.187 9 G HA2 0.450 4.410 3.960 -0.001 0.000 0.175 9 G HA3 0.450 4.410 3.960 -0.001 0.000 0.175 9 G C 0.264 175.359 174.900 0.325 0.000 1.112 9 G CA 0.056 45.252 45.100 0.161 0.000 0.821 9 G HN 0.681 nan 8.290 nan 0.000 0.636 10 V N -1.298 118.768 119.914 0.253 0.000 3.528 10 V HA 0.434 4.554 4.120 -0.001 0.000 0.294 10 V C 2.026 178.197 176.094 0.129 0.000 1.404 10 V CA 1.273 63.722 62.300 0.248 0.000 1.065 10 V CB 0.220 32.120 31.823 0.128 0.000 0.904 10 V HN 0.826 nan 8.190 nan 0.000 0.435 11 G N 1.711 110.578 108.800 0.110 0.000 2.422 11 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.218 11 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.218 11 G C 1.448 176.384 174.900 0.060 0.000 1.146 11 G CA 0.855 45.989 45.100 0.056 0.000 0.769 11 G HN 0.729 nan 8.290 nan 0.000 0.547 12 G N 0.701 109.585 108.800 0.141 0.000 2.498 12 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.219 12 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.219 12 G C 1.625 176.550 174.900 0.043 0.000 1.119 12 G CA 0.290 45.494 45.100 0.173 0.000 0.766 12 G HN 0.445 nan 8.290 nan 0.000 0.552 13 L N 0.523 121.672 121.223 -0.123 0.000 2.362 13 L HA -0.056 4.283 4.340 -0.001 0.000 0.219 13 L C 2.935 179.723 176.870 -0.136 0.000 1.134 13 L CA 1.001 55.675 54.840 -0.276 0.000 0.807 13 L CB -0.524 41.374 42.059 -0.268 0.000 0.927 13 L HN 0.168 nan 8.230 nan 0.000 0.447 14 T N -0.514 114.001 114.554 -0.064 0.000 2.698 14 T HA -0.119 4.231 4.350 -0.001 0.000 0.260 14 T C 2.061 176.745 174.700 -0.026 0.000 1.044 14 T CA 1.190 63.266 62.100 -0.040 0.000 1.149 14 T CB -0.217 68.640 68.868 -0.018 0.000 0.864 14 T HN 0.030 nan 8.240 nan 0.000 0.419 15 V N 2.140 122.051 119.914 -0.005 0.000 2.282 15 V HA -0.188 3.932 4.120 -0.001 0.000 0.249 15 V C 2.470 178.572 176.094 0.013 0.000 1.057 15 V CA 1.719 64.026 62.300 0.013 0.000 1.032 15 V CB -0.878 30.962 31.823 0.029 0.000 0.645 15 V HN 0.396 nan 8.190 nan 0.000 0.447 16 L N -0.425 120.796 121.223 -0.003 0.000 2.089 16 L HA -0.291 4.048 4.340 -0.001 0.000 0.213 16 L C 2.597 179.445 176.870 -0.036 0.000 1.079 16 L CA 1.984 56.812 54.840 -0.019 0.000 0.758 16 L CB -0.296 41.694 42.059 -0.115 0.000 0.891 16 L HN 0.292 nan 8.230 nan 0.000 0.433 17 K N -0.615 119.751 120.400 -0.057 0.000 2.103 17 K HA -0.080 4.240 4.320 -0.001 0.000 0.204 17 K C 2.125 178.711 176.600 -0.022 0.000 1.052 17 K CA 1.083 57.340 56.287 -0.050 0.000 0.945 17 K CB -0.223 32.243 32.500 -0.056 0.000 0.722 17 K HN 0.478 nan 8.250 nan 0.000 0.443 18 A N 1.445 124.259 122.820 -0.010 0.000 1.877 18 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 18 A C 2.092 179.677 177.584 0.002 0.000 1.186 18 A CA 1.271 53.304 52.037 -0.008 0.000 0.620 18 A CB -0.560 18.443 19.000 0.005 0.000 0.822 18 A HN 0.145 nan 8.150 nan 0.000 0.443 19 I N -1.327 119.284 120.570 0.067 0.000 2.072 19 I HA -0.253 3.917 4.170 -0.001 0.000 0.235 19 I C 2.762 178.969 176.117 0.150 0.000 1.058 19 I CA 1.264 62.681 61.300 0.196 0.000 1.320 19 I CB -0.402 37.706 38.000 0.179 0.000 1.047 19 I HN 0.243 nan 8.210 nan 0.000 0.397 20 R N 0.634 121.184 120.500 0.084 0.000 2.153 20 R HA -0.258 4.082 4.340 -0.001 0.000 0.252 20 R C 1.975 178.288 176.300 0.022 0.000 1.158 20 R CA 2.033 58.166 56.100 0.055 0.000 0.975 20 R CB -1.026 29.280 30.300 0.010 0.000 0.871 20 R HN 0.415 nan 8.270 nan 0.000 0.450 21 N N 0.448 119.139 118.700 -0.015 0.000 2.207 21 N HA -0.115 4.625 4.740 -0.001 0.000 0.182 21 N C 1.798 177.243 175.510 -0.108 0.000 1.020 21 N CA 1.237 54.260 53.050 -0.045 0.000 0.858 21 N CB -0.056 38.404 38.487 -0.045 0.000 0.991 21 N HN 0.148 nan 8.380 nan 0.000 0.427 22 R N -1.264 119.108 120.500 -0.212 0.000 2.075 22 R HA -0.016 4.324 4.340 -0.001 0.000 0.226 22 R C -0.041 175.896 176.300 -0.605 0.000 1.114 22 R CA 0.878 56.698 56.100 -0.468 0.000 0.972 22 R CB -0.070 29.812 30.300 -0.697 0.000 0.869 22 R HN 0.205 nan 8.270 nan 0.000 0.437 23 Y N 1.062 121.375 120.300 0.022 0.000 2.880 23 Y HA 0.286 4.835 4.550 -0.001 0.000 0.329 23 Y C 1.065 176.974 175.900 0.017 0.000 1.156 23 Y CA -0.674 57.437 58.100 0.018 0.000 1.348 23 Y CB 0.547 39.012 38.460 0.008 0.000 1.280 23 Y HN 0.012 nan 8.280 nan 0.000 0.516 24 R N 1.241 121.788 120.500 0.078 0.000 2.133 24 R HA -0.209 4.131 4.340 -0.001 0.000 0.247 24 R C 1.143 177.485 176.300 0.071 0.000 1.151 24 R CA 1.671 57.806 56.100 0.058 0.000 0.971 24 R CB 0.278 30.598 30.300 0.035 0.000 0.866 24 R HN 0.347 nan 8.270 nan 0.000 0.447 25 K N 0.030 120.481 120.400 0.085 0.000 2.348 25 K HA 0.131 4.451 4.320 -0.001 0.000 0.194 25 K C 0.300 176.942 176.600 0.070 0.000 1.052 25 K CA -0.025 56.303 56.287 0.068 0.000 1.004 25 K CB 0.069 32.602 32.500 0.056 0.000 0.873 25 K HN 0.018 nan 8.250 nan 0.000 0.523 26 V N 3.421 123.388 119.914 0.089 0.000 2.752 26 V HA -0.133 3.986 4.120 -0.001 0.000 0.306 26 V C -0.136 175.998 176.094 0.065 0.000 1.099 26 V CA 0.549 62.891 62.300 0.070 0.000 1.240 26 V CB 0.239 32.111 31.823 0.081 0.000 0.887 26 V HN 0.206 nan 8.190 nan 0.000 0.499 27 D N 5.534 125.965 120.400 0.053 0.000 2.283 27 D HA 0.535 5.174 4.640 -0.001 0.000 0.248 27 D C -0.241 176.099 176.300 0.067 0.000 1.072 27 D CA 0.182 54.218 54.000 0.060 0.000 0.929 27 D CB 1.565 42.398 40.800 0.054 0.000 1.182 27 D HN 0.385 nan 8.370 nan 0.000 0.433 28 I N 0.800 121.420 120.570 0.083 0.000 2.607 28 I HA 0.226 4.396 4.170 -0.001 0.000 0.290 28 I C -0.857 175.346 176.117 0.143 0.000 1.129 28 I CA -0.881 60.479 61.300 0.100 0.000 1.042 28 I CB 2.421 40.472 38.000 0.085 0.000 1.242 28 I HN -0.087 nan 8.210 nan 0.000 0.421 29 V N 5.837 125.855 119.914 0.173 0.000 2.487 29 V HA 0.384 4.503 4.120 -0.001 0.000 0.298 29 V C -1.227 175.037 176.094 0.285 0.000 1.028 29 V CA -0.750 61.704 62.300 0.256 0.000 0.860 29 V CB 1.858 33.810 31.823 0.215 0.000 0.991 29 V HN 0.510 nan 8.190 nan 0.000 0.427 30 Y N 5.386 125.800 120.300 0.191 0.000 2.393 30 Y HA 0.776 5.325 4.550 -0.001 0.000 0.341 30 Y C -0.962 174.980 175.900 0.070 0.000 0.988 30 Y CA -1.128 57.021 58.100 0.082 0.000 1.078 30 Y CB 1.862 40.303 38.460 -0.031 0.000 1.203 30 Y HN 0.574 nan 8.280 nan 0.000 0.453 31 L N 5.810 126.665 121.223 -0.612 0.000 2.372 31 L HA 0.768 5.108 4.340 -0.001 0.000 0.274 31 L C -0.663 175.730 176.870 -0.794 0.000 0.988 31 L CA -0.252 54.259 54.840 -0.549 0.000 0.833 31 L CB 1.476 43.341 42.059 -0.323 0.000 1.236 31 L HN 0.767 nan 8.230 nan 0.000 0.410 32 G N 2.268 110.607 108.800 -0.769 0.000 2.370 32 G HA2 0.317 4.276 3.960 -0.001 0.000 0.317 32 G HA3 0.317 4.276 3.960 -0.001 0.000 0.317 32 G C -0.799 174.060 174.900 -0.068 0.000 1.162 32 G CA -0.401 44.506 45.100 -0.322 0.000 0.922 32 G HN 0.597 nan 8.290 nan 0.000 0.454 33 D N 2.462 122.839 120.400 -0.039 0.000 2.619 33 D HA 0.106 4.746 4.640 -0.001 0.000 0.224 33 D C 2.019 178.367 176.300 0.080 0.000 1.133 33 D CA -0.105 53.900 54.000 0.009 0.000 1.017 33 D CB 0.224 41.067 40.800 0.070 0.000 1.077 33 D HN 0.321 nan 8.370 nan 0.000 0.503 34 T N -1.246 113.395 114.554 0.145 0.000 2.915 34 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 34 T C 1.971 176.727 174.700 0.094 0.000 1.071 34 T CA 0.724 62.910 62.100 0.144 0.000 1.132 34 T CB -0.081 68.894 68.868 0.178 0.000 0.878 34 T HN 0.223 nan 8.240 nan 0.000 0.479 35 A N 2.184 125.041 122.820 0.062 0.000 2.019 35 A HA -0.013 4.306 4.320 -0.001 0.000 0.219 35 A C 2.231 179.832 177.584 0.030 0.000 1.164 35 A CA 0.884 52.937 52.037 0.027 0.000 0.644 35 A CB -0.349 18.641 19.000 -0.016 0.000 0.805 35 A HN 0.575 nan 8.150 nan 0.000 0.449 36 R N -1.318 119.217 120.500 0.058 0.000 2.629 36 R HA 0.240 4.579 4.340 -0.001 0.000 0.386 36 R C 1.139 177.599 176.300 0.266 0.000 1.071 36 R CA 0.343 56.502 56.100 0.099 0.000 1.104 36 R CB 0.010 30.245 30.300 -0.108 0.000 1.370 36 R HN 0.205 nan 8.270 nan 0.000 0.574 37 V N 2.943 122.977 119.914 0.200 0.000 2.329 37 V HA -0.198 3.922 4.120 -0.001 0.000 0.265 37 V C -1.564 174.668 176.094 0.231 0.000 1.119 37 V CA 2.017 64.427 62.300 0.184 0.000 1.110 37 V CB -0.407 31.489 31.823 0.123 0.000 0.735 37 V HN 0.289 nan 8.190 nan 0.000 0.455 38 P HA 0.193 nan 4.420 nan 0.000 0.227 38 P C 0.160 177.663 177.300 0.339 0.000 1.815 38 P CA -0.239 63.006 63.100 0.241 0.000 1.134 38 P CB 0.199 31.997 31.700 0.163 0.000 1.795 39 Y N 1.908 122.305 120.300 0.163 0.000 2.070 39 Y HA -0.148 4.402 4.550 -0.001 0.000 0.279 39 Y C 2.777 178.751 175.900 0.123 0.000 1.134 39 Y CA 1.001 59.209 58.100 0.181 0.000 1.113 39 Y CB -0.721 37.857 38.460 0.196 0.000 0.981 39 Y HN 0.290 nan 8.280 nan 0.000 0.487 40 G N 0.523 109.515 108.800 0.320 0.000 2.833 40 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.218 40 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.218 40 G C 1.161 176.150 174.900 0.149 0.000 1.110 40 G CA 1.638 46.868 45.100 0.217 0.000 0.715 40 G HN 0.669 nan 8.290 nan 0.000 0.598 41 I N -3.379 117.264 120.570 0.122 0.000 3.039 41 I HA 0.398 4.567 4.170 -0.001 0.000 0.270 41 I C 1.067 177.195 176.117 0.018 0.000 1.150 41 I CA -0.609 60.734 61.300 0.071 0.000 1.448 41 I CB -0.019 38.024 38.000 0.071 0.000 1.197 41 I HN -0.239 nan 8.210 nan 0.000 0.450 42 R N 3.267 123.761 120.500 -0.011 0.000 2.811 42 R HA 0.119 4.458 4.340 -0.001 0.000 0.265 42 R C 0.603 176.802 176.300 -0.170 0.000 1.026 42 R CA 0.589 56.623 56.100 -0.110 0.000 1.142 42 R CB -0.354 29.819 30.300 -0.212 0.000 1.027 42 R HN 0.600 nan 8.270 nan 0.000 0.465 43 S N 0.212 115.787 115.700 -0.208 0.000 2.584 43 S HA 0.010 4.479 4.470 -0.001 0.000 0.270 43 S C 1.272 175.644 174.600 -0.380 0.000 1.346 43 S CA -0.315 57.736 58.200 -0.249 0.000 1.018 43 S CB 1.137 64.220 63.200 -0.195 0.000 0.899 43 S HN 0.660 nan 8.310 nan 0.000 0.542 44 K N 0.966 121.060 120.400 -0.511 0.000 2.052 44 K HA -0.267 4.053 4.320 -0.001 0.000 0.215 44 K C 1.285 177.642 176.600 -0.405 0.000 1.053 44 K CA 2.333 58.181 56.287 -0.732 0.000 0.934 44 K CB -0.525 31.567 32.500 -0.680 0.000 0.717 44 K HN 0.744 nan 8.250 nan 0.000 0.450 45 D N -0.411 119.821 120.400 -0.280 0.000 2.218 45 D HA -0.092 4.547 4.640 -0.001 0.000 0.204 45 D C 1.659 177.804 176.300 -0.258 0.000 0.976 45 D CA 1.250 55.127 54.000 -0.205 0.000 0.853 45 D CB 0.006 40.718 40.800 -0.147 0.000 0.939 45 D HN 0.366 nan 8.370 nan 0.000 0.481 46 T N 0.653 114.988 114.554 -0.365 0.000 2.942 46 T HA 0.027 4.377 4.350 -0.001 0.000 0.265 46 T C 2.189 176.413 174.700 -0.794 0.000 1.062 46 T CA 0.162 61.912 62.100 -0.584 0.000 1.139 46 T CB 0.191 68.686 68.868 -0.623 0.000 0.883 46 T HN 0.151 nan 8.240 nan 0.000 0.468 47 I N 0.674 120.924 120.570 -0.533 0.000 2.315 47 I HA -0.108 4.062 4.170 -0.001 0.000 0.248 47 I C 2.102 178.143 176.117 -0.126 0.000 1.117 47 I CA 1.235 62.324 61.300 -0.353 0.000 1.404 47 I CB -0.293 37.606 38.000 -0.169 0.000 1.071 47 I HN 0.226 nan 8.210 nan 0.000 0.419 48 I N 0.888 121.390 120.570 -0.112 0.000 2.252 48 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 48 I C 2.812 178.927 176.117 -0.004 0.000 1.102 48 I CA 1.304 62.596 61.300 -0.014 0.000 1.385 48 I CB -0.422 37.562 38.000 -0.026 0.000 1.064 48 I HN 0.275 nan 8.210 nan 0.000 0.414 49 R N 0.335 120.802 120.500 -0.055 0.000 2.075 49 R HA -0.197 4.142 4.340 -0.001 0.000 0.232 49 R C 2.280 178.656 176.300 0.128 0.000 1.126 49 R CA 1.433 57.542 56.100 0.014 0.000 0.963 49 R CB -1.043 29.253 30.300 -0.007 0.000 0.858 49 R HN 0.175 nan 8.270 nan 0.000 0.435 50 Y N 2.156 122.393 120.300 -0.105 0.000 2.165 50 Y HA -0.120 4.430 4.550 -0.001 0.000 0.286 50 Y C 2.793 178.674 175.900 -0.032 0.000 1.155 50 Y CA 0.876 58.911 58.100 -0.109 0.000 1.164 50 Y CB -0.710 37.561 38.460 -0.316 0.000 0.978 50 Y HN 0.128 nan 8.280 nan 0.000 0.513 51 S N 0.054 115.884 115.700 0.216 0.000 2.355 51 S HA -0.140 4.330 4.470 -0.001 0.000 0.222 51 S C 2.280 176.839 174.600 -0.068 0.000 1.031 51 S CA 1.005 59.294 58.200 0.148 0.000 0.993 51 S CB -0.647 62.742 63.200 0.315 0.000 0.859 51 S HN 0.333 nan 8.310 nan 0.000 0.453 52 L N 1.300 122.526 121.223 0.004 0.000 2.042 52 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 52 L C 2.538 179.372 176.870 -0.060 0.000 1.076 52 L CA 1.467 56.293 54.840 -0.023 0.000 0.749 52 L CB -0.625 41.436 42.059 0.003 0.000 0.893 52 L HN 0.407 nan 8.230 nan 0.000 0.432 53 E N -0.880 119.290 120.200 -0.049 0.000 2.072 53 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 53 E C 2.278 178.816 176.600 -0.104 0.000 0.985 53 E CA 1.540 57.910 56.400 -0.050 0.000 0.801 53 E CB -0.149 29.532 29.700 -0.032 0.000 0.750 53 E HN 0.548 nan 8.360 nan 0.000 0.452 54 C N 0.796 119.941 119.300 -0.258 0.000 2.457 54 C HA 0.043 4.502 4.460 -0.001 0.000 0.278 54 C C 2.874 177.613 174.990 -0.420 0.000 1.309 54 C CA 0.605 59.369 59.018 -0.424 0.000 1.735 54 C CB -0.839 26.427 27.740 -0.790 0.000 1.992 54 C HN 0.494 nan 8.230 nan 0.000 0.493 55 A N 1.076 123.610 122.820 -0.477 0.000 1.929 55 A HA 0.154 4.474 4.320 -0.001 0.000 0.216 55 A C 2.388 179.910 177.584 -0.104 0.000 1.176 55 A CA 1.849 53.734 52.037 -0.253 0.000 0.628 55 A CB -1.145 17.765 19.000 -0.150 0.000 0.816 55 A HN 0.526 nan 8.150 nan 0.000 0.444 56 G N -0.987 107.765 108.800 -0.081 0.000 2.418 56 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 56 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 56 G C 1.459 176.333 174.900 -0.042 0.000 1.158 56 G CA 1.172 46.244 45.100 -0.047 0.000 0.771 56 G HN 0.525 nan 8.290 nan 0.000 0.545 57 F N 1.201 121.065 119.950 -0.144 0.000 2.134 57 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 57 F C 2.358 178.047 175.800 -0.186 0.000 1.097 57 F CA 1.134 59.050 58.000 -0.139 0.000 1.264 57 F CB -0.166 38.762 39.000 -0.121 0.000 1.001 57 F HN 0.053 nan 8.300 nan 0.000 0.479 58 L N 0.156 121.391 121.223 0.021 0.000 2.056 58 L HA -0.193 4.147 4.340 -0.001 0.000 0.207 58 L C 2.705 179.477 176.870 -0.164 0.000 1.078 58 L CA 1.298 56.096 54.840 -0.070 0.000 0.749 58 L CB -0.814 41.269 42.059 0.039 0.000 0.901 58 L HN 0.046 nan 8.230 nan 0.000 0.433 59 K N 0.399 120.723 120.400 -0.126 0.000 2.032 59 K HA -0.205 4.115 4.320 -0.001 0.000 0.209 59 K C 1.446 177.934 176.600 -0.185 0.000 1.048 59 K CA 1.705 57.920 56.287 -0.120 0.000 0.927 59 K CB -0.268 32.181 32.500 -0.086 0.000 0.712 59 K HN 0.280 nan 8.250 nan 0.000 0.441 60 D N 0.496 120.743 120.400 -0.256 0.000 2.403 60 D HA -0.110 4.530 4.640 -0.001 0.000 0.227 60 D C 1.196 177.240 176.300 -0.425 0.000 0.995 60 D CA 0.789 54.592 54.000 -0.329 0.000 0.928 60 D CB 0.091 40.664 40.800 -0.378 0.000 0.887 60 D HN 0.146 nan 8.370 nan 0.000 0.529 61 K N -0.300 119.841 120.400 -0.431 0.000 2.410 61 K HA 0.205 4.525 4.320 -0.001 0.000 0.200 61 K C 0.828 177.305 176.600 -0.206 0.000 1.023 61 K CA 0.232 56.282 56.287 -0.395 0.000 1.149 61 K CB 0.324 32.530 32.500 -0.490 0.000 0.859 61 K HN 0.041 nan 8.250 nan 0.000 0.514 62 G N 0.983 109.680 108.800 -0.172 0.000 2.176 62 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.252 62 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.252 62 G C 0.065 174.928 174.900 -0.062 0.000 1.024 62 G CA 0.314 45.352 45.100 -0.102 0.000 0.755 62 G HN 0.349 nan 8.290 nan 0.000 0.507 63 V N -3.143 116.736 119.914 -0.058 0.000 2.953 63 V HA 0.656 4.775 4.120 -0.001 0.000 0.304 63 V C 0.994 177.086 176.094 -0.004 0.000 1.073 63 V CA 0.325 62.615 62.300 -0.016 0.000 1.064 63 V CB 1.519 33.344 31.823 0.003 0.000 1.047 63 V HN 0.054 nan 8.190 nan 0.000 0.478 64 D N 1.685 122.095 120.400 0.017 0.000 2.338 64 D HA 0.253 4.893 4.640 -0.001 0.000 0.208 64 D C 0.602 176.937 176.300 0.058 0.000 0.997 64 D CA 1.405 55.423 54.000 0.029 0.000 0.880 64 D CB 0.766 41.583 40.800 0.029 0.000 0.980 64 D HN 0.804 nan 8.370 nan 0.000 0.509 65 I N -2.763 117.852 120.570 0.074 0.000 3.102 65 I HA 0.485 4.654 4.170 -0.001 0.000 0.310 65 I C -1.630 174.556 176.117 0.115 0.000 1.246 65 I CA -1.034 60.339 61.300 0.121 0.000 0.979 65 I CB 2.808 40.943 38.000 0.224 0.000 1.267 65 I HN -0.370 nan 8.210 nan 0.000 0.451 66 I N 3.667 124.319 120.570 0.136 0.000 2.499 66 I HA 0.410 4.580 4.170 -0.001 0.000 0.288 66 I C -0.975 175.251 176.117 0.182 0.000 1.048 66 I CA -0.960 60.430 61.300 0.151 0.000 1.062 66 I CB 2.260 40.342 38.000 0.137 0.000 1.238 66 I HN 0.308 nan 8.210 nan 0.000 0.426 67 V N 6.915 126.925 119.914 0.160 0.000 2.328 67 V HA 0.208 4.327 4.120 -0.001 0.000 0.278 67 V C 0.045 176.123 176.094 -0.027 0.000 1.021 67 V CA -0.765 61.599 62.300 0.106 0.000 0.838 67 V CB 1.692 33.558 31.823 0.072 0.000 0.999 67 V HN 0.507 nan 8.190 nan 0.000 0.447 68 V N 5.052 124.891 119.914 -0.125 0.000 2.339 68 V HA 0.619 4.738 4.120 -0.001 0.000 0.261 68 V C 1.145 177.046 176.094 -0.323 0.000 1.058 68 V CA 0.433 62.438 62.300 -0.492 0.000 0.897 68 V CB 0.819 32.366 31.823 -0.460 0.000 1.052 68 V HN 0.941 nan 8.190 nan 0.000 0.480 69 A N 5.031 127.669 122.820 -0.304 0.000 2.235 69 A HA 0.145 4.465 4.320 -0.001 0.000 0.208 69 A C 1.151 178.656 177.584 -0.131 0.000 1.172 69 A CA 0.621 52.572 52.037 -0.142 0.000 0.786 69 A CB -0.637 18.330 19.000 -0.055 0.000 0.804 69 A HN 0.949 nan 8.150 nan 0.000 0.479 70 C N 0.148 119.322 119.300 -0.211 0.000 2.347 70 C HA 0.378 4.837 4.460 -0.001 0.000 0.353 70 C C 1.630 176.586 174.990 -0.056 0.000 1.273 70 C CA -0.676 58.263 59.018 -0.132 0.000 1.861 70 C CB -0.800 26.826 27.740 -0.190 0.000 2.420 70 C HN 0.694 nan 8.230 nan 0.000 0.542 71 N N 1.880 120.583 118.700 0.006 0.000 2.043 71 N HA -0.117 4.623 4.740 -0.001 0.000 0.193 71 N C 1.785 177.324 175.510 0.048 0.000 1.037 71 N CA 2.304 55.378 53.050 0.040 0.000 0.851 71 N CB -0.051 38.503 38.487 0.111 0.000 1.027 71 N HN 0.812 nan 8.380 nan 0.000 0.422 72 T N -0.030 114.593 114.554 0.115 0.000 2.720 72 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 72 T C 1.821 176.672 174.700 0.251 0.000 1.037 72 T CA 1.386 63.609 62.100 0.205 0.000 1.144 72 T CB -0.454 68.585 68.868 0.284 0.000 0.864 72 T HN 0.372 nan 8.240 nan 0.000 0.444 73 A N 0.906 123.860 122.820 0.222 0.000 1.898 73 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 73 A C 2.617 180.280 177.584 0.132 0.000 1.181 73 A CA 1.745 53.931 52.037 0.248 0.000 0.620 73 A CB -0.762 18.389 19.000 0.250 0.000 0.819 73 A HN 0.427 nan 8.150 nan 0.000 0.442 74 S N -0.074 115.640 115.700 0.024 0.000 2.368 74 S HA -0.061 4.408 4.470 -0.001 0.000 0.225 74 S C 2.267 176.819 174.600 -0.080 0.000 1.030 74 S CA 1.179 59.354 58.200 -0.042 0.000 0.999 74 S CB -0.409 62.738 63.200 -0.089 0.000 0.844 74 S HN 0.783 nan 8.310 nan 0.000 0.459 75 A N -0.294 122.455 122.820 -0.120 0.000 1.972 75 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 75 A C 1.638 179.014 177.584 -0.346 0.000 1.169 75 A CA 1.269 53.132 52.037 -0.290 0.000 0.635 75 A CB -0.462 18.301 19.000 -0.395 0.000 0.810 75 A HN 0.649 nan 8.150 nan 0.000 0.446 76 Y N -2.820 117.484 120.300 0.007 0.000 2.467 76 Y HA 0.422 4.971 4.550 -0.001 0.000 0.259 76 Y C 2.320 178.227 175.900 0.012 0.000 1.084 76 Y CA 0.315 58.419 58.100 0.006 0.000 1.275 76 Y CB 0.446 38.911 38.460 0.009 0.000 1.208 76 Y HN 0.245 nan 8.280 nan 0.000 0.511 77 A N -0.679 122.252 122.820 0.184 0.000 2.252 77 A HA 0.129 4.448 4.320 -0.001 0.000 0.213 77 A C 1.618 179.255 177.584 0.089 0.000 1.188 77 A CA 0.180 52.301 52.037 0.140 0.000 0.863 77 A CB -0.339 18.776 19.000 0.191 0.000 0.893 77 A HN 0.293 nan 8.150 nan 0.000 0.495 78 L N 0.618 121.872 121.223 0.050 0.000 2.013 78 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 78 L C 2.460 179.324 176.870 -0.011 0.000 1.073 78 L CA 2.135 56.978 54.840 0.005 0.000 0.753 78 L CB -0.518 41.517 42.059 -0.040 0.000 0.890 78 L HN 0.441 nan 8.230 nan 0.000 0.432 79 E N -0.650 119.546 120.200 -0.007 0.000 2.023 79 E HA -0.225 4.124 4.350 -0.001 0.000 0.196 79 E C 2.266 178.863 176.600 -0.005 0.000 1.003 79 E CA 1.077 57.469 56.400 -0.012 0.000 0.809 79 E CB -0.429 29.269 29.700 -0.004 0.000 0.755 79 E HN 0.427 nan 8.360 nan 0.000 0.449 80 R N 0.726 121.232 120.500 0.012 0.000 2.117 80 R HA -0.085 4.255 4.340 -0.001 0.000 0.243 80 R C 2.616 178.922 176.300 0.010 0.000 1.143 80 R CA 0.768 56.875 56.100 0.012 0.000 0.968 80 R CB -0.930 29.384 30.300 0.023 0.000 0.863 80 R HN 0.283 nan 8.270 nan 0.000 0.444 81 L N 0.642 121.877 121.223 0.020 0.000 2.017 81 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 81 L C 2.470 179.334 176.870 -0.010 0.000 1.073 81 L CA 1.541 56.392 54.840 0.019 0.000 0.745 81 L CB -0.503 41.589 42.059 0.054 0.000 0.894 81 L HN 0.167 nan 8.230 nan 0.000 0.432 82 K N 0.283 120.665 120.400 -0.030 0.000 2.063 82 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 82 K C 2.159 178.738 176.600 -0.036 0.000 1.048 82 K CA 1.433 57.688 56.287 -0.052 0.000 0.928 82 K CB -0.122 32.335 32.500 -0.072 0.000 0.713 82 K HN 0.164 nan 8.250 nan 0.000 0.442 83 K N 1.073 121.458 120.400 -0.025 0.000 2.288 83 K HA -0.135 4.184 4.320 -0.001 0.000 0.201 83 K C 1.059 177.649 176.600 -0.016 0.000 1.048 83 K CA 1.271 57.547 56.287 -0.019 0.000 0.956 83 K CB 0.293 32.785 32.500 -0.014 0.000 0.746 83 K HN 0.205 nan 8.250 nan 0.000 0.461 84 E N -0.122 120.069 120.200 -0.016 0.000 2.434 84 E HA 0.094 4.444 4.350 -0.001 0.000 0.207 84 E C -0.065 176.523 176.600 -0.021 0.000 0.929 84 E CA -0.104 56.286 56.400 -0.016 0.000 1.001 84 E CB 0.787 30.479 29.700 -0.012 0.000 1.016 84 E HN 0.135 nan 8.360 nan 0.000 0.502 85 I N 2.014 122.571 120.570 -0.023 0.000 2.354 85 I HA 0.146 4.315 4.170 -0.001 0.000 0.292 85 I C 0.287 176.388 176.117 -0.027 0.000 0.989 85 I CA -0.660 60.624 61.300 -0.026 0.000 1.188 85 I CB 1.012 38.998 38.000 -0.024 0.000 1.342 85 I HN -0.123 nan 8.210 nan 0.000 0.457 86 N N 5.660 124.344 118.700 -0.026 0.000 2.843 86 N HA 0.185 4.924 4.740 -0.001 0.000 0.284 86 N C -0.601 174.899 175.510 -0.017 0.000 1.274 86 N CA -0.061 52.976 53.050 -0.021 0.000 1.045 86 N CB -0.077 38.399 38.487 -0.019 0.000 1.370 86 N HN 0.515 nan 8.380 nan 0.000 0.525 87 V N -2.816 117.085 119.914 -0.022 0.000 3.102 87 V HA 0.769 4.889 4.120 -0.001 0.000 0.312 87 V C -2.693 173.373 176.094 -0.048 0.000 1.135 87 V CA -2.508 59.784 62.300 -0.013 0.000 1.022 87 V CB 1.541 33.366 31.823 0.002 0.000 1.056 87 V HN -0.105 nan 8.190 nan 0.000 0.436 88 P HA 0.338 nan 4.420 nan 0.000 0.267 88 P C -0.829 176.248 177.300 -0.373 0.000 1.209 88 P CA 0.191 63.171 63.100 -0.200 0.000 0.763 88 P CB 0.747 32.471 31.700 0.040 0.000 0.816 89 V N 5.295 124.857 119.914 -0.586 0.000 2.448 89 V HA 0.462 4.581 4.120 -0.001 0.000 0.295 89 V C -0.325 175.319 176.094 -0.750 0.000 1.025 89 V CA -0.348 61.688 62.300 -0.441 0.000 0.859 89 V CB 0.829 32.542 31.823 -0.184 0.000 0.988 89 V HN 0.337 nan 8.190 nan 0.000 0.431 90 F N 2.152 122.029 119.950 -0.122 0.000 2.507 90 F HA 0.800 5.326 4.527 -0.001 0.000 0.325 90 F C 0.774 176.507 175.800 -0.112 0.000 1.116 90 F CA -0.484 57.425 58.000 -0.151 0.000 0.930 90 F CB 2.142 41.020 39.000 -0.203 0.000 1.146 90 F HN 0.605 nan 8.300 nan 0.000 0.447 91 G N 0.627 109.453 108.800 0.044 0.000 2.509 91 G HA2 0.441 4.401 3.960 -0.001 0.000 0.328 91 G HA3 0.441 4.401 3.960 -0.001 0.000 0.328 91 G C -0.212 174.680 174.900 -0.014 0.000 1.194 91 G CA -0.562 44.527 45.100 -0.018 0.000 0.967 91 G HN 0.561 nan 8.290 nan 0.000 0.488 92 V N 0.614 120.503 119.914 -0.042 0.000 3.541 92 V HA 0.112 4.232 4.120 -0.001 0.000 0.267 92 V C 2.138 178.217 176.094 -0.024 0.000 1.213 92 V CA 0.547 62.838 62.300 -0.015 0.000 1.149 92 V CB -0.806 31.016 31.823 -0.003 0.000 0.822 92 V HN 0.626 nan 8.190 nan 0.000 0.462 93 I N -0.654 119.833 120.570 -0.139 0.000 2.162 93 I HA -0.077 4.092 4.170 -0.001 0.000 0.238 93 I C 2.535 178.541 176.117 -0.185 0.000 1.076 93 I CA 1.108 62.203 61.300 -0.343 0.000 1.353 93 I CB -0.477 37.147 38.000 -0.627 0.000 1.063 93 I HN 0.210 nan 8.210 nan 0.000 0.408 94 E N 0.833 120.963 120.200 -0.116 0.000 2.118 94 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 94 E C -0.451 176.160 176.600 0.018 0.000 0.992 94 E CA 1.469 57.845 56.400 -0.041 0.000 0.804 94 E CB -1.345 28.342 29.700 -0.022 0.000 0.741 94 E HN 0.426 nan 8.360 nan 0.000 0.458 95 P HA -0.024 nan 4.420 nan 0.000 0.229 95 P C 1.278 178.617 177.300 0.064 0.000 1.160 95 P CA 1.276 64.404 63.100 0.048 0.000 0.777 95 P CB -0.091 31.634 31.700 0.042 0.000 0.814 96 G N -0.343 108.513 108.800 0.093 0.000 2.411 96 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.213 96 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.213 96 G C 1.566 176.560 174.900 0.156 0.000 1.166 96 G CA 0.235 45.421 45.100 0.143 0.000 0.802 96 G HN 0.104 nan 8.290 nan 0.000 0.533 97 V N 0.842 120.860 119.914 0.173 0.000 2.295 97 V HA -0.142 3.978 4.120 -0.001 0.000 0.246 97 V C 2.871 179.014 176.094 0.082 0.000 1.049 97 V CA 2.116 64.506 62.300 0.149 0.000 1.024 97 V CB -0.331 31.560 31.823 0.113 0.000 0.648 97 V HN 0.157 nan 8.190 nan 0.000 0.447 98 K N 0.241 120.679 120.400 0.063 0.000 2.032 98 K HA -0.209 4.111 4.320 -0.001 0.000 0.209 98 K C 2.118 178.744 176.600 0.042 0.000 1.048 98 K CA 1.709 58.024 56.287 0.048 0.000 0.927 98 K CB -0.533 31.995 32.500 0.047 0.000 0.712 98 K HN 0.427 nan 8.250 nan 0.000 0.441 99 E N 0.038 120.266 120.200 0.046 0.000 2.150 99 E HA -0.045 4.304 4.350 -0.001 0.000 0.193 99 E C 1.583 178.201 176.600 0.029 0.000 0.985 99 E CA 1.258 57.679 56.400 0.035 0.000 0.814 99 E CB -0.184 29.538 29.700 0.037 0.000 0.752 99 E HN 0.268 nan 8.360 nan 0.000 0.466 100 A N 0.405 123.248 122.820 0.037 0.000 1.840 100 A HA -0.072 4.247 4.320 -0.001 0.000 0.214 100 A C 2.283 179.877 177.584 0.017 0.000 1.198 100 A CA 1.224 53.274 52.037 0.023 0.000 0.608 100 A CB -0.889 18.130 19.000 0.031 0.000 0.839 100 A HN 0.308 nan 8.150 nan 0.000 0.443 101 L N -0.266 120.973 121.223 0.027 0.000 2.051 101 L HA -0.296 4.044 4.340 -0.001 0.000 0.214 101 L C 2.718 179.596 176.870 0.014 0.000 1.076 101 L CA 2.261 57.114 54.840 0.021 0.000 0.758 101 L CB -0.485 41.590 42.059 0.026 0.000 0.890 101 L HN 0.541 nan 8.230 nan 0.000 0.433 102 K N 0.113 120.522 120.400 0.016 0.000 1.985 102 K HA -0.193 4.127 4.320 -0.001 0.000 0.210 102 K C 2.205 178.808 176.600 0.005 0.000 1.047 102 K CA 1.235 57.529 56.287 0.011 0.000 0.932 102 K CB 0.047 32.556 32.500 0.014 0.000 0.716 102 K HN 0.026 nan 8.250 nan 0.000 0.439 103 K N 1.256 121.658 120.400 0.004 0.000 2.280 103 K HA -0.011 4.309 4.320 -0.001 0.000 0.202 103 K C 1.349 177.943 176.600 -0.009 0.000 1.047 103 K CA 0.261 56.546 56.287 -0.003 0.000 0.942 103 K CB -0.264 32.235 32.500 -0.002 0.000 0.739 103 K HN 0.122 nan 8.250 nan 0.000 0.457 104 S N -0.273 115.421 115.700 -0.010 0.000 2.641 104 S HA 0.073 4.543 4.470 -0.001 0.000 0.251 104 S C 1.156 175.747 174.600 -0.016 0.000 1.332 104 S CA 0.272 58.462 58.200 -0.018 0.000 0.968 104 S CB 0.895 64.086 63.200 -0.016 0.000 0.987 104 S HN 0.214 nan 8.310 nan 0.000 0.587 105 R N -0.115 120.373 120.500 -0.020 0.000 3.062 105 R HA 0.269 4.609 4.340 -0.001 0.000 0.161 105 R C 1.139 177.430 176.300 -0.016 0.000 0.778 105 R CA 0.624 56.713 56.100 -0.017 0.000 1.168 105 R CB -0.348 29.939 30.300 -0.022 0.000 1.618 105 R HN 0.722 nan 8.270 nan 0.000 0.566 106 N N 0.482 119.169 118.700 -0.022 0.000 2.280 106 N HA 0.037 4.776 4.740 -0.001 0.000 0.192 106 N C -0.278 175.228 175.510 -0.007 0.000 1.109 106 N CA 0.082 53.122 53.050 -0.018 0.000 0.855 106 N CB 0.601 39.070 38.487 -0.030 0.000 0.974 106 N HN -0.042 nan 8.380 nan 0.000 0.482 107 K N 0.293 120.689 120.400 -0.007 0.000 3.069 107 K HA -0.169 4.151 4.320 -0.001 0.000 0.267 107 K C -1.020 175.595 176.600 0.025 0.000 1.082 107 K CA 0.746 57.037 56.287 0.006 0.000 0.782 107 K CB -1.517 30.990 32.500 0.012 0.000 1.230 107 K HN 0.405 nan 8.250 nan 0.000 0.488 108 K N 0.649 121.053 120.400 0.006 0.000 2.449 108 K HA 0.477 4.797 4.320 -0.001 0.000 0.257 108 K C -0.617 175.945 176.600 -0.065 0.000 0.989 108 K CA -0.600 55.711 56.287 0.040 0.000 0.916 108 K CB 1.175 33.662 32.500 -0.023 0.000 1.136 108 K HN 0.273 nan 8.250 nan 0.000 0.439 109 I N 0.320 120.894 120.570 0.007 0.000 2.533 109 I HA 0.556 4.726 4.170 -0.001 0.000 0.290 109 I C -0.473 175.573 176.117 -0.119 0.000 1.056 109 I CA -0.451 60.798 61.300 -0.085 0.000 1.057 109 I CB 1.700 39.667 38.000 -0.054 0.000 1.240 109 I HN 0.569 nan 8.210 nan 0.000 0.423 110 G N 6.020 114.636 108.800 -0.305 0.000 2.412 110 G HA2 0.614 4.574 3.960 -0.001 0.000 0.318 110 G HA3 0.614 4.574 3.960 -0.001 0.000 0.318 110 G C -1.327 173.452 174.900 -0.201 0.000 1.146 110 G CA -0.538 44.270 45.100 -0.488 0.000 0.882 110 G HN 0.520 nan 8.290 nan 0.000 0.501 111 V N 2.475 122.337 119.914 -0.087 0.000 2.482 111 V HA 0.329 4.448 4.120 -0.001 0.000 0.295 111 V C -0.277 175.874 176.094 0.095 0.000 1.026 111 V CA -0.511 61.740 62.300 -0.082 0.000 0.856 111 V CB 1.501 33.159 31.823 -0.275 0.000 1.001 111 V HN 0.652 nan 8.190 nan 0.000 0.424 112 I N 4.555 125.175 120.570 0.083 0.000 2.291 112 I HA 0.677 4.846 4.170 -0.001 0.000 0.290 112 I C 0.852 176.983 176.117 0.023 0.000 1.050 112 I CA 0.233 61.591 61.300 0.096 0.000 1.245 112 I CB 1.232 39.290 38.000 0.097 0.000 1.405 112 I HN 0.748 nan 8.210 nan 0.000 0.478 113 G N 3.447 112.272 108.800 0.041 0.000 2.730 113 G HA2 0.428 4.387 3.960 -0.001 0.000 0.289 113 G HA3 0.428 4.387 3.960 -0.001 0.000 0.289 113 G C -0.771 174.175 174.900 0.076 0.000 1.341 113 G CA -0.434 44.699 45.100 0.054 0.000 0.932 113 G HN 0.311 nan 8.290 nan 0.000 0.481 114 T N 2.168 116.778 114.554 0.093 0.000 2.926 114 T HA 0.250 4.599 4.350 -0.001 0.000 0.307 114 T C -0.806 173.958 174.700 0.107 0.000 1.059 114 T CA -0.740 61.423 62.100 0.105 0.000 1.122 114 T CB 1.501 70.443 68.868 0.123 0.000 0.972 114 T HN 0.301 nan 8.240 nan 0.000 0.545 115 P HA -0.166 nan 4.420 nan 0.000 0.217 115 P C 1.027 178.396 177.300 0.115 0.000 1.148 115 P CA 1.174 64.326 63.100 0.087 0.000 0.834 115 P CB 0.099 31.840 31.700 0.068 0.000 0.783 116 A N -0.221 122.688 122.820 0.149 0.000 1.935 116 A HA -0.080 4.239 4.320 -0.001 0.000 0.214 116 A C 2.418 180.160 177.584 0.264 0.000 1.178 116 A CA 2.091 54.264 52.037 0.226 0.000 0.640 116 A CB -1.686 17.455 19.000 0.235 0.000 0.825 116 A HN 0.348 nan 8.150 nan 0.000 0.447 117 T N -2.189 112.473 114.554 0.179 0.000 2.857 117 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 117 T C 1.709 176.462 174.700 0.087 0.000 1.048 117 T CA 1.643 63.804 62.100 0.102 0.000 1.139 117 T CB -0.533 68.414 68.868 0.132 0.000 0.874 117 T HN 0.032 nan 8.240 nan 0.000 0.455 118 V N 1.535 121.515 119.914 0.110 0.000 2.490 118 V HA -0.057 4.063 4.120 -0.001 0.000 0.250 118 V C 2.770 178.909 176.094 0.074 0.000 1.061 118 V CA 2.031 64.387 62.300 0.095 0.000 1.064 118 V CB -0.662 31.208 31.823 0.079 0.000 0.670 118 V HN 0.559 nan 8.190 nan 0.000 0.461 119 K N 0.556 121.012 120.400 0.093 0.000 2.155 119 K HA -0.140 4.180 4.320 -0.001 0.000 0.203 119 K C 2.361 179.012 176.600 0.086 0.000 1.052 119 K CA 1.384 57.733 56.287 0.102 0.000 0.948 119 K CB -0.119 32.470 32.500 0.148 0.000 0.728 119 K HN 0.635 nan 8.250 nan 0.000 0.448 120 S N -0.602 115.096 115.700 -0.002 0.000 2.399 120 S HA -0.057 4.412 4.470 -0.001 0.000 0.231 120 S C 1.603 176.141 174.600 -0.103 0.000 1.022 120 S CA 1.130 59.213 58.200 -0.195 0.000 0.983 120 S CB -0.528 62.213 63.200 -0.766 0.000 0.803 120 S HN 0.533 nan 8.310 nan 0.000 0.480 121 G N 0.673 109.442 108.800 -0.051 0.000 2.179 121 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.260 121 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.260 121 G C 0.974 175.853 174.900 -0.035 0.000 0.977 121 G CA 0.522 45.611 45.100 -0.019 0.000 0.641 121 G HN 1.212 nan 8.290 nan 0.000 0.533 122 A N -0.432 122.331 122.820 -0.096 0.000 1.883 122 A HA 0.122 4.442 4.320 -0.001 0.000 0.217 122 A C 1.937 179.470 177.584 -0.084 0.000 1.186 122 A CA 2.262 54.217 52.037 -0.137 0.000 0.624 122 A CB -0.504 18.345 19.000 -0.252 0.000 0.822 122 A HN 0.711 nan 8.150 nan 0.000 0.444 123 Y N 0.010 120.278 120.300 -0.053 0.000 2.163 123 Y HA -0.217 4.333 4.550 -0.001 0.000 0.288 123 Y C 2.821 178.705 175.900 -0.027 0.000 1.136 123 Y CA 1.941 60.023 58.100 -0.031 0.000 1.147 123 Y CB -0.616 37.834 38.460 -0.017 0.000 0.987 123 Y HN 0.390 nan 8.280 nan 0.000 0.509 124 Q N 0.006 119.895 119.800 0.147 0.000 2.014 124 Q HA -0.223 4.116 4.340 -0.001 0.000 0.207 124 Q C 2.273 178.292 176.000 0.033 0.000 0.993 124 Q CA 2.129 57.969 55.803 0.062 0.000 0.850 124 Q CB -0.390 28.366 28.738 0.030 0.000 0.916 124 Q HN 0.343 nan 8.270 nan 0.000 0.417 125 R N 0.587 121.096 120.500 0.015 0.000 2.094 125 R HA -0.137 4.203 4.340 -0.001 0.000 0.239 125 R C 2.203 178.506 176.300 0.004 0.000 1.137 125 R CA 1.649 57.748 56.100 -0.001 0.000 0.943 125 R CB -0.307 29.983 30.300 -0.017 0.000 0.850 125 R HN 0.218 nan 8.270 nan 0.000 0.433 126 K N 0.449 120.852 120.400 0.005 0.000 2.209 126 K HA -0.086 4.233 4.320 -0.001 0.000 0.204 126 K C 2.082 178.702 176.600 0.033 0.000 1.048 126 K CA 0.943 57.235 56.287 0.008 0.000 0.940 126 K CB -0.016 32.475 32.500 -0.015 0.000 0.729 126 K HN 0.213 nan 8.250 nan 0.000 0.451 127 L N 0.507 121.762 121.223 0.054 0.000 2.127 127 L HA -0.077 4.262 4.340 -0.001 0.000 0.203 127 L C 2.080 178.966 176.870 0.027 0.000 1.080 127 L CA 0.944 55.816 54.840 0.052 0.000 0.768 127 L CB -0.189 41.909 42.059 0.066 0.000 0.924 127 L HN 0.160 nan 8.230 nan 0.000 0.444 128 E N 0.466 120.676 120.200 0.017 0.000 2.106 128 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 128 E C 1.562 178.165 176.600 0.005 0.000 0.984 128 E CA 0.981 57.383 56.400 0.004 0.000 0.806 128 E CB 0.017 29.713 29.700 -0.007 0.000 0.750 128 E HN 0.464 nan 8.360 nan 0.000 0.458 129 E N -0.247 119.957 120.200 0.006 0.000 2.526 129 E HA -0.041 4.308 4.350 -0.001 0.000 0.198 129 E C 1.237 177.842 176.600 0.009 0.000 1.091 129 E CA 0.248 56.650 56.400 0.005 0.000 0.880 129 E CB 0.245 29.946 29.700 0.002 0.000 0.873 129 E HN 0.238 nan 8.360 nan 0.000 0.527 130 G N -0.256 108.552 108.800 0.013 0.000 3.228 130 G HA2 0.278 4.238 3.960 -0.001 0.000 0.245 130 G HA3 0.278 4.238 3.960 -0.001 0.000 0.245 130 G C 0.708 175.616 174.900 0.013 0.000 1.051 130 G CA -0.066 45.044 45.100 0.015 0.000 0.809 130 G HN 0.264 nan 8.290 nan 0.000 0.531 131 G N -0.433 108.374 108.800 0.010 0.000 2.470 131 G HA2 0.322 4.281 3.960 -0.001 0.000 0.286 131 G HA3 0.322 4.281 3.960 -0.001 0.000 0.286 131 G C 0.043 174.951 174.900 0.013 0.000 1.115 131 G CA 0.051 45.156 45.100 0.009 0.000 1.122 131 G HN 1.453 nan 8.290 nan 0.000 0.522 132 A N 0.454 123.282 122.820 0.014 0.000 2.414 132 A HA 0.743 5.062 4.320 -0.001 0.000 0.306 132 A C -0.560 177.036 177.584 0.020 0.000 1.054 132 A CA -0.690 51.360 52.037 0.022 0.000 0.724 132 A CB 1.400 20.415 19.000 0.026 0.000 1.267 132 A HN 0.199 nan 8.150 nan 0.000 0.418 133 D N 2.080 122.510 120.400 0.050 0.000 2.380 133 D HA 0.379 5.019 4.640 -0.001 0.000 0.230 133 D C -0.159 176.189 176.300 0.080 0.000 1.154 133 D CA 0.219 54.239 54.000 0.033 0.000 0.859 133 D CB 1.421 42.285 40.800 0.108 0.000 1.045 133 D HN 0.183 nan 8.370 nan 0.000 0.495 134 V N 3.018 122.900 119.914 -0.054 0.000 2.546 134 V HA 0.305 4.424 4.120 -0.001 0.000 0.284 134 V C 0.049 176.018 176.094 -0.207 0.000 1.050 134 V CA -0.410 61.870 62.300 -0.032 0.000 0.981 134 V CB 0.481 32.277 31.823 -0.045 0.000 0.990 134 V HN 0.314 nan 8.190 nan 0.000 0.474 135 F N 3.198 122.993 119.950 -0.259 0.000 2.434 135 F HA 0.725 5.251 4.527 -0.001 0.000 0.355 135 F C 0.343 175.979 175.800 -0.272 0.000 1.115 135 F CA -0.443 57.364 58.000 -0.321 0.000 1.010 135 F CB 1.540 40.117 39.000 -0.706 0.000 1.234 135 F HN 0.563 nan 8.300 nan 0.000 0.439 136 A N 3.938 126.834 122.820 0.126 0.000 2.386 136 A HA 0.889 5.208 4.320 -0.001 0.000 0.311 136 A C -0.917 176.824 177.584 0.261 0.000 1.068 136 A CA -0.766 51.398 52.037 0.212 0.000 0.743 136 A CB 1.708 20.755 19.000 0.078 0.000 1.258 136 A HN 0.481 nan 8.150 nan 0.000 0.429 137 K N 0.567 121.126 120.400 0.265 0.000 2.469 137 K HA 0.730 5.050 4.320 -0.001 0.000 0.254 137 K C -0.396 176.236 176.600 0.053 0.000 0.939 137 K CA -0.443 55.894 56.287 0.083 0.000 0.812 137 K CB 2.298 34.761 32.500 -0.062 0.000 1.301 137 K HN 0.934 nan 8.250 nan 0.000 0.433 138 A N 1.119 123.945 122.820 0.011 0.000 2.322 138 A HA 0.273 4.593 4.320 -0.001 0.000 0.269 138 A C -0.006 177.615 177.584 0.062 0.000 1.094 138 A CA -0.366 51.694 52.037 0.038 0.000 0.807 138 A CB 0.278 19.296 19.000 0.029 0.000 1.047 138 A HN 0.774 nan 8.150 nan 0.000 0.487 139 C N 3.186 122.528 119.300 0.070 0.000 2.634 139 C HA 0.324 4.784 4.460 -0.001 0.000 0.418 139 C C -1.692 173.321 174.990 0.038 0.000 1.373 139 C CA -0.387 58.675 59.018 0.073 0.000 1.756 139 C CB -0.367 27.433 27.740 0.099 0.000 2.589 139 C HN 0.629 nan 8.230 nan 0.000 0.602 140 P HA 0.189 nan 4.420 nan 0.000 0.282 140 P C -1.057 175.942 177.300 -0.500 0.000 1.274 140 P CA 0.197 63.089 63.100 -0.347 0.000 0.770 140 P CB 0.417 31.686 31.700 -0.718 0.000 0.867 141 L N 4.319 125.270 121.223 -0.453 0.000 2.422 141 L HA 0.261 4.601 4.340 -0.001 0.000 0.256 141 L C 0.817 177.543 176.870 -0.240 0.000 1.202 141 L CA -0.397 54.284 54.840 -0.265 0.000 1.119 141 L CB -0.673 41.328 42.059 -0.096 0.000 1.383 141 L HN 0.241 nan 8.230 nan 0.000 0.411 142 F N 0.909 120.846 119.950 -0.022 0.000 2.317 142 F HA 0.116 4.643 4.527 0.000 0.000 0.290 142 F C 2.470 178.258 175.800 -0.020 0.000 1.075 142 F CA 0.558 58.547 58.000 -0.018 0.000 1.380 142 F CB -0.612 38.376 39.000 -0.021 0.000 1.093 142 F HN 0.435 nan 8.300 nan 0.000 0.524 143 A N 1.259 124.165 122.820 0.142 0.000 1.997 143 A HA -0.184 4.135 4.320 -0.001 0.000 0.221 143 A C 0.018 177.627 177.584 0.043 0.000 1.172 143 A CA 1.836 53.911 52.037 0.063 0.000 0.645 143 A CB -2.166 16.829 19.000 -0.008 0.000 0.813 143 A HN 0.268 nan 8.150 nan 0.000 0.454 144 P HA -0.179 nan 4.420 nan 0.000 0.213 144 P C 1.480 178.805 177.300 0.042 0.000 1.170 144 P CA 1.412 64.533 63.100 0.035 0.000 0.902 144 P CB -0.283 31.440 31.700 0.038 0.000 0.789 145 L N -0.664 120.597 121.223 0.063 0.000 1.972 145 L HA 0.162 4.502 4.340 -0.001 0.000 0.209 145 L C 1.707 178.598 176.870 0.035 0.000 1.125 145 L CA 0.520 55.390 54.840 0.050 0.000 0.784 145 L CB -1.805 40.292 42.059 0.064 0.000 0.902 145 L HN -0.150 nan 8.230 nan 0.000 0.444 146 A N 0.178 123.021 122.820 0.038 0.000 2.406 146 A HA 0.223 4.543 4.320 -0.001 0.000 0.243 146 A C -0.005 177.589 177.584 0.016 0.000 1.082 146 A CA -0.139 51.900 52.037 0.003 0.000 0.786 146 A CB 0.007 18.974 19.000 -0.055 0.000 1.029 146 A HN 0.454 nan 8.150 nan 0.000 0.495 147 E N -0.166 120.029 120.200 -0.008 0.000 2.243 147 E HA 0.300 4.650 4.350 -0.001 0.000 0.260 147 E C -0.680 175.911 176.600 -0.015 0.000 0.985 147 E CA -0.756 55.636 56.400 -0.012 0.000 0.858 147 E CB 0.727 30.411 29.700 -0.027 0.000 1.210 147 E HN 0.599 nan 8.360 nan 0.000 0.411 148 E N 0.418 120.586 120.200 -0.052 0.000 2.405 148 E HA 0.020 4.369 4.350 -0.001 0.000 0.194 148 E C 1.016 177.581 176.600 -0.058 0.000 1.149 148 E CA 0.166 56.513 56.400 -0.090 0.000 0.933 148 E CB -0.404 29.067 29.700 -0.381 0.000 1.028 148 E HN 0.671 nan 8.360 nan 0.000 0.487 149 G N -0.074 108.702 108.800 -0.039 0.000 2.524 149 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.210 149 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.210 149 G C 1.241 176.126 174.900 -0.026 0.000 1.187 149 G CA -0.096 44.983 45.100 -0.034 0.000 0.825 149 G HN 0.141 nan 8.290 nan 0.000 0.558 150 L N 1.151 122.351 121.223 -0.038 0.000 1.961 150 L HA 0.049 4.388 4.340 -0.001 0.000 0.210 150 L C 1.818 178.660 176.870 -0.046 0.000 1.072 150 L CA 0.786 55.594 54.840 -0.054 0.000 0.749 150 L CB -1.692 40.316 42.059 -0.085 0.000 0.889 150 L HN 0.104 nan 8.230 nan 0.000 0.432 151 L N 1.734 122.933 121.223 -0.040 0.000 4.127 151 L HA 0.027 4.366 4.340 -0.001 0.000 0.248 151 L C 0.408 177.362 176.870 0.139 0.000 1.496 151 L CA 0.765 55.612 54.840 0.012 0.000 1.022 151 L CB -2.122 39.975 42.059 0.063 0.000 1.484 151 L HN 0.442 nan 8.230 nan 0.000 0.436 152 E N -0.568 119.669 120.200 0.061 0.000 2.294 152 E HA 0.500 4.850 4.350 -0.001 0.000 0.272 152 E C 0.464 177.084 176.600 0.034 0.000 0.896 152 E CA 0.244 56.694 56.400 0.083 0.000 0.802 152 E CB 1.513 31.242 29.700 0.049 0.000 1.267 152 E HN 0.363 nan 8.360 nan 0.000 0.406 153 G N 3.988 112.810 108.800 0.036 0.000 2.669 153 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.250 153 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.250 153 G C 0.844 175.739 174.900 -0.008 0.000 1.247 153 G CA 0.131 45.238 45.100 0.013 0.000 0.958 153 G HN 0.550 nan 8.290 nan 0.000 0.559 154 E N 0.188 120.379 120.200 -0.016 0.000 2.082 154 E HA -0.240 4.110 4.350 -0.001 0.000 0.215 154 E C 2.504 179.075 176.600 -0.049 0.000 1.048 154 E CA 1.957 58.340 56.400 -0.027 0.000 0.869 154 E CB -0.427 29.256 29.700 -0.028 0.000 0.773 154 E HN 0.752 nan 8.360 nan 0.000 0.466 155 I N 0.779 121.311 120.570 -0.063 0.000 2.493 155 I HA -0.218 3.951 4.170 -0.001 0.000 0.254 155 I C 1.965 178.007 176.117 -0.126 0.000 1.160 155 I CA 1.369 62.609 61.300 -0.101 0.000 1.445 155 I CB -0.011 37.917 38.000 -0.120 0.000 1.086 155 I HN 0.008 nan 8.210 nan 0.000 0.433 156 T N 0.886 115.382 114.554 -0.097 0.000 2.737 156 T HA -0.082 4.268 4.350 -0.001 0.000 0.265 156 T C 1.508 176.115 174.700 -0.155 0.000 1.038 156 T CA 1.150 63.166 62.100 -0.141 0.000 1.144 156 T CB -0.149 68.670 68.868 -0.082 0.000 0.866 156 T HN 0.366 nan 8.240 nan 0.000 0.434 157 R N 0.778 121.216 120.500 -0.104 0.000 2.721 157 R HA 0.276 4.615 4.340 -0.001 0.000 0.296 157 R C 1.284 177.515 176.300 -0.115 0.000 1.174 157 R CA 0.092 56.129 56.100 -0.105 0.000 1.129 157 R CB 0.279 30.554 30.300 -0.042 0.000 1.316 157 R HN 0.229 nan 8.270 nan 0.000 0.571 158 K N -0.998 119.327 120.400 -0.125 0.000 2.511 158 K HA 0.072 4.392 4.320 -0.001 0.000 0.206 158 K C 1.454 177.998 176.600 -0.092 0.000 1.333 158 K CA 0.162 56.390 56.287 -0.099 0.000 0.957 158 K CB 0.668 33.121 32.500 -0.077 0.000 1.172 158 K HN -0.021 nan 8.250 nan 0.000 0.547 159 V N 1.229 121.063 119.914 -0.133 0.000 2.488 159 V HA -0.125 3.995 4.120 -0.001 0.000 0.246 159 V C 1.944 177.949 176.094 -0.148 0.000 1.046 159 V CA 1.170 63.393 62.300 -0.129 0.000 1.053 159 V CB 0.182 31.869 31.823 -0.226 0.000 0.679 159 V HN -0.019 nan 8.190 nan 0.000 0.458 160 V N 0.243 120.014 119.914 -0.238 0.000 2.214 160 V HA -0.324 3.796 4.120 -0.001 0.000 0.245 160 V C 2.394 178.177 176.094 -0.519 0.000 1.047 160 V CA 2.712 64.819 62.300 -0.323 0.000 0.998 160 V CB -0.792 30.832 31.823 -0.332 0.000 0.633 160 V HN 0.696 nan 8.190 nan 0.000 0.446 161 E N -0.676 119.050 120.200 -0.791 0.000 2.095 161 E HA -0.356 3.994 4.350 -0.001 0.000 0.212 161 E C 2.303 178.693 176.600 -0.349 0.000 1.044 161 E CA 2.220 58.016 56.400 -1.006 0.000 0.857 161 E CB -0.377 29.075 29.700 -0.414 0.000 0.764 161 E HN 0.754 nan 8.360 nan 0.000 0.462 162 H N -1.337 117.639 119.070 -0.155 0.000 2.387 162 H HA -0.167 4.389 4.556 0.001 0.000 0.299 162 H C 1.764 177.115 175.328 0.039 0.000 1.090 162 H CA 1.741 57.796 56.048 0.012 0.000 1.332 162 H CB 0.000 29.826 29.762 0.106 0.000 1.386 162 H HN 0.292 nan 8.280 nan 0.000 0.516 163 Y N 0.731 120.868 120.300 -0.271 0.000 2.243 163 Y HA 0.022 4.571 4.550 -0.002 0.000 0.293 163 Y C 2.231 177.886 175.900 -0.408 0.000 1.124 163 Y CA 0.703 58.609 58.100 -0.323 0.000 1.159 163 Y CB 0.029 38.371 38.460 -0.196 0.000 1.008 163 Y HN 0.117 nan 8.280 nan 0.000 0.527 164 L N 0.238 121.306 121.223 -0.259 0.000 2.928 164 L HA 0.124 4.464 4.340 -0.001 0.000 0.236 164 L C 1.675 178.578 176.870 0.055 0.000 1.290 164 L CA 0.061 54.700 54.840 -0.336 0.000 1.099 164 L CB -0.157 41.848 42.059 -0.090 0.000 1.437 164 L HN 0.097 nan 8.230 nan 0.000 0.493 165 K N 1.565 121.952 120.400 -0.022 0.000 1.965 165 K HA -0.212 4.108 4.320 -0.001 0.000 0.214 165 K C 1.968 178.685 176.600 0.195 0.000 1.046 165 K CA 2.114 58.467 56.287 0.109 0.000 0.944 165 K CB 0.072 32.561 32.500 -0.019 0.000 0.726 165 K HN 0.521 nan 8.250 nan 0.000 0.441 166 E N -0.263 120.068 120.200 0.217 0.000 2.267 166 E HA -0.206 4.143 4.350 -0.001 0.000 0.197 166 E C 1.600 178.521 176.600 0.535 0.000 0.998 166 E CA 1.028 57.658 56.400 0.384 0.000 0.830 166 E CB -0.256 29.699 29.700 0.426 0.000 0.751 166 E HN 0.240 nan 8.360 nan 0.000 0.491 167 F N 2.606 122.622 119.950 0.109 0.000 2.293 167 F HA 0.033 4.560 4.527 -0.000 0.000 0.297 167 F C 2.039 177.764 175.800 -0.124 0.000 1.089 167 F CA 0.520 58.481 58.000 -0.066 0.000 1.377 167 F CB -0.780 38.221 39.000 0.002 0.000 1.051 167 F HN 0.057 nan 8.300 nan 0.000 0.511 168 K N 0.428 120.927 120.400 0.165 0.000 2.298 168 K HA -0.310 4.009 4.320 -0.001 0.000 0.206 168 K C 1.571 178.096 176.600 -0.125 0.000 0.807 168 K CA 2.270 58.536 56.287 -0.036 0.000 1.023 168 K CB -1.631 30.883 32.500 0.024 0.000 1.086 168 K HN 0.348 nan 8.250 nan 0.000 0.566 169 G N -0.468 108.274 108.800 -0.096 0.000 4.299 169 G HA2 0.245 4.204 3.960 -0.001 0.000 0.290 169 G HA3 0.245 4.204 3.960 -0.001 0.000 0.290 169 G C 0.398 175.212 174.900 -0.142 0.000 1.019 169 G CA -0.254 44.776 45.100 -0.117 0.000 0.790 169 G HN 0.269 nan 8.290 nan 0.000 0.452 170 K N -0.098 120.158 120.400 -0.240 0.000 2.365 170 K HA 0.326 4.645 4.320 -0.001 0.000 0.195 170 K C 0.982 177.296 176.600 -0.478 0.000 1.079 170 K CA 0.027 56.108 56.287 -0.342 0.000 0.979 170 K CB 0.596 32.844 32.500 -0.420 0.000 0.929 170 K HN 0.565 nan 8.250 nan 0.000 0.523 171 I N -1.154 119.090 120.570 -0.544 0.000 2.676 171 I HA 0.246 4.416 4.170 -0.001 0.000 0.309 171 I C 0.170 176.145 176.117 -0.236 0.000 0.990 171 I CA -0.432 60.597 61.300 -0.451 0.000 1.168 171 I CB 1.344 39.014 38.000 -0.550 0.000 1.343 171 I HN 0.001 nan 8.210 nan 0.000 0.482 172 D N 1.919 122.216 120.400 -0.170 0.000 2.510 172 D HA 0.111 4.751 4.640 -0.001 0.000 0.234 172 D C -0.222 176.031 176.300 -0.078 0.000 1.178 172 D CA 0.126 54.062 54.000 -0.106 0.000 0.816 172 D CB 0.972 41.723 40.800 -0.083 0.000 1.143 172 D HN 0.620 nan 8.370 nan 0.000 0.526 173 T N 1.000 115.501 114.554 -0.089 0.000 2.916 173 T HA 0.545 4.894 4.350 -0.001 0.000 0.305 173 T C -1.438 173.217 174.700 -0.075 0.000 1.119 173 T CA -0.606 61.458 62.100 -0.061 0.000 1.008 173 T CB 2.529 71.369 68.868 -0.046 0.000 1.129 173 T HN 0.107 nan 8.240 nan 0.000 0.480 174 L N 2.703 123.899 121.223 -0.045 0.000 2.431 174 L HA 0.699 5.038 4.340 -0.001 0.000 0.266 174 L C -1.614 175.232 176.870 -0.041 0.000 0.978 174 L CA -0.691 54.127 54.840 -0.037 0.000 0.822 174 L CB 1.493 43.567 42.059 0.026 0.000 1.310 174 L HN 0.681 nan 8.230 nan 0.000 0.409 175 I N 5.525 126.042 120.570 -0.089 0.000 2.312 175 I HA 0.225 4.395 4.170 -0.001 0.000 0.290 175 I C -0.564 175.486 176.117 -0.112 0.000 1.008 175 I CA -0.709 60.513 61.300 -0.129 0.000 1.226 175 I CB 1.489 39.303 38.000 -0.309 0.000 1.371 175 I HN 0.406 nan 8.210 nan 0.000 0.468 176 L N 7.210 128.405 121.223 -0.047 0.000 2.399 176 L HA 0.315 4.655 4.340 -0.001 0.000 0.257 176 L C 1.386 178.241 176.870 -0.025 0.000 1.236 176 L CA 0.357 55.186 54.840 -0.019 0.000 1.144 176 L CB 0.006 42.067 42.059 0.004 0.000 1.379 176 L HN 0.725 nan 8.230 nan 0.000 0.414 177 G N 1.995 110.757 108.800 -0.063 0.000 2.513 177 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.219 177 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.219 177 G C 0.349 175.260 174.900 0.018 0.000 1.160 177 G CA 1.027 46.122 45.100 -0.008 0.000 0.767 177 G HN 0.611 nan 8.290 nan 0.000 0.571 178 C N -1.967 117.329 119.300 -0.006 0.000 3.199 178 C HA 0.581 5.041 4.460 -0.001 0.000 0.392 178 C C -0.222 174.733 174.990 -0.058 0.000 1.050 178 C CA -0.783 58.208 59.018 -0.044 0.000 1.222 178 C CB 1.065 28.772 27.740 -0.055 0.000 1.595 178 C HN 0.437 nan 8.230 nan 0.000 0.560 179 T N 0.276 114.773 114.554 -0.094 0.000 2.779 179 T HA 0.699 5.048 4.350 -0.001 0.000 0.280 179 T C -1.146 173.504 174.700 -0.083 0.000 0.987 179 T CA -0.060 62.010 62.100 -0.052 0.000 0.966 179 T CB 0.562 69.426 68.868 -0.007 0.000 0.933 179 T HN 0.828 nan 8.240 nan 0.000 0.442 180 H N 2.369 121.459 119.070 0.034 0.000 2.759 180 H HA 0.301 4.857 4.556 -0.000 0.000 0.354 180 H C -1.141 174.222 175.328 0.059 0.000 1.074 180 H CA -0.961 55.124 56.048 0.062 0.000 1.226 180 H CB 1.200 30.986 29.762 0.040 0.000 1.648 180 H HN 0.748 nan 8.280 nan 0.000 0.529 181 Y N 4.911 125.318 120.300 0.178 0.000 3.073 181 Y HA -0.099 4.450 4.550 -0.001 0.000 0.343 181 Y C -1.676 174.298 175.900 0.123 0.000 1.274 181 Y CA -0.623 57.542 58.100 0.108 0.000 1.554 181 Y CB 0.709 39.222 38.460 0.087 0.000 1.250 181 Y HN 0.588 nan 8.280 nan 0.000 0.622 182 P HA 0.042 nan 4.420 nan 0.000 0.255 182 P C -0.230 176.747 177.300 -0.539 0.000 1.248 182 P CA 0.390 62.708 63.100 -1.303 0.000 0.807 182 P CB 0.266 31.413 31.700 -0.922 0.000 1.150 183 L N -0.165 120.897 121.223 -0.269 0.000 2.672 183 L HA 0.098 4.438 4.340 -0.001 0.000 0.238 183 L C 0.614 177.448 176.870 -0.059 0.000 1.392 183 L CA 0.014 54.771 54.840 -0.138 0.000 1.238 183 L CB -1.887 40.116 42.059 -0.092 0.000 1.548 183 L HN -0.051 nan 8.230 nan 0.000 0.423 184 L N 0.090 121.275 121.223 -0.063 0.000 2.470 184 L HA 0.063 4.403 4.340 -0.001 0.000 0.243 184 L C 1.883 178.765 176.870 0.021 0.000 1.227 184 L CA 0.555 55.409 54.840 0.022 0.000 0.824 184 L CB 0.130 42.233 42.059 0.072 0.000 1.175 184 L HN 0.324 nan 8.230 nan 0.000 0.503 185 K N -0.146 120.276 120.400 0.036 0.000 2.031 185 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 185 K C 1.696 178.319 176.600 0.038 0.000 1.049 185 K CA 0.943 57.251 56.287 0.035 0.000 0.939 185 K CB 0.126 32.645 32.500 0.032 0.000 0.717 185 K HN 0.321 nan 8.250 nan 0.000 0.438 186 K N 0.935 121.359 120.400 0.041 0.000 2.147 186 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 186 K C 1.835 178.461 176.600 0.044 0.000 1.049 186 K CA 1.149 57.461 56.287 0.042 0.000 0.936 186 K CB -0.017 32.509 32.500 0.044 0.000 0.722 186 K HN 0.296 nan 8.250 nan 0.000 0.446 187 E N 0.751 120.971 120.200 0.034 0.000 2.107 187 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 187 E C 2.168 178.799 176.600 0.053 0.000 0.982 187 E CA 0.801 57.215 56.400 0.024 0.000 0.809 187 E CB -0.330 29.349 29.700 -0.034 0.000 0.756 187 E HN 0.530 nan 8.360 nan 0.000 0.459 188 I N -1.290 119.313 120.570 0.054 0.000 2.500 188 I HA -0.054 4.115 4.170 -0.001 0.000 0.252 188 I C 1.917 178.113 176.117 0.132 0.000 1.142 188 I CA 0.844 62.205 61.300 0.102 0.000 1.451 188 I CB -0.253 37.792 38.000 0.074 0.000 1.093 188 I HN -0.164 nan 8.210 nan 0.000 0.430 189 K N 1.223 121.674 120.400 0.084 0.000 2.217 189 K HA -0.031 4.288 4.320 -0.001 0.000 0.202 189 K C 1.788 178.423 176.600 0.058 0.000 1.051 189 K CA 0.782 57.106 56.287 0.062 0.000 0.952 189 K CB -0.116 32.407 32.500 0.040 0.000 0.736 189 K HN 0.223 nan 8.250 nan 0.000 0.453 190 K N 0.301 120.748 120.400 0.079 0.000 2.296 190 K HA -0.044 4.275 4.320 -0.001 0.000 0.200 190 K C 1.669 178.338 176.600 0.115 0.000 1.048 190 K CA 0.766 57.099 56.287 0.076 0.000 0.966 190 K CB -0.264 32.281 32.500 0.074 0.000 0.754 190 K HN 0.134 nan 8.250 nan 0.000 0.466 191 F N 0.957 120.909 119.950 0.003 0.000 2.188 191 F HA 0.099 4.626 4.527 -0.000 0.000 0.289 191 F C 1.581 177.386 175.800 0.010 0.000 1.082 191 F CA 0.682 58.685 58.000 0.004 0.000 1.282 191 F CB -0.188 38.811 39.000 -0.002 0.000 1.060 191 F HN -0.201 nan 8.300 nan 0.000 0.493 192 L N 0.624 121.795 121.223 -0.088 0.000 2.362 192 L HA 0.117 4.457 4.340 -0.001 0.000 0.219 192 L C 1.211 177.990 176.870 -0.153 0.000 1.134 192 L CA 0.681 55.421 54.840 -0.167 0.000 0.807 192 L CB -1.790 40.290 42.059 0.035 0.000 0.927 192 L HN 0.470 nan 8.230 nan 0.000 0.447 193 G N 0.693 109.433 108.800 -0.100 0.000 2.795 193 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.664 193 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.664 193 G C -0.542 174.335 174.900 -0.037 0.000 1.381 193 G CA -0.302 44.755 45.100 -0.071 0.000 0.853 193 G HN 0.332 nan 8.290 nan 0.000 0.545 194 D N 0.425 120.809 120.400 -0.028 0.000 2.412 194 D HA 0.540 5.180 4.640 -0.001 0.000 0.257 194 D C 0.567 176.852 176.300 -0.025 0.000 1.217 194 D CA 1.456 55.445 54.000 -0.018 0.000 0.897 194 D CB 0.278 41.070 40.800 -0.015 0.000 1.132 194 D HN 1.143 nan 8.370 nan 0.000 0.493 195 A N 3.749 126.559 122.820 -0.016 0.000 2.423 195 A HA 0.555 4.875 4.320 -0.001 0.000 0.304 195 A C -0.558 177.018 177.584 -0.014 0.000 1.104 195 A CA -0.836 51.188 52.037 -0.022 0.000 0.757 195 A CB 1.367 20.355 19.000 -0.020 0.000 1.313 195 A HN 0.512 nan 8.150 nan 0.000 0.423 196 E N 0.563 120.751 120.200 -0.019 0.000 2.105 196 E HA 0.442 4.792 4.350 -0.001 0.000 0.285 196 E C -0.892 175.703 176.600 -0.009 0.000 1.055 196 E CA 0.156 56.549 56.400 -0.013 0.000 0.843 196 E CB 0.794 30.485 29.700 -0.015 0.000 1.067 196 E HN 0.336 nan 8.360 nan 0.000 0.398 197 V N 5.249 125.163 119.914 -0.001 0.000 2.432 197 V HA 0.157 4.277 4.120 -0.001 0.000 0.275 197 V C 0.168 176.264 176.094 0.003 0.000 1.043 197 V CA -0.813 61.489 62.300 0.004 0.000 0.925 197 V CB 1.491 33.321 31.823 0.013 0.000 0.985 197 V HN 0.436 nan 8.190 nan 0.000 0.466 198 V N 3.928 123.843 119.914 0.002 0.000 2.655 198 V HA 0.053 4.172 4.120 -0.001 0.000 0.300 198 V C 0.404 176.507 176.094 0.015 0.000 1.044 198 V CA 0.090 62.396 62.300 0.010 0.000 1.095 198 V CB 1.163 32.996 31.823 0.016 0.000 0.952 198 V HN 0.945 nan 8.190 nan 0.000 0.485 199 D N 2.905 123.315 120.400 0.017 0.000 2.485 199 D HA 0.251 4.891 4.640 -0.001 0.000 0.221 199 D C 1.128 177.444 176.300 0.026 0.000 1.112 199 D CA 0.025 54.035 54.000 0.017 0.000 0.911 199 D CB 0.977 41.784 40.800 0.011 0.000 1.019 199 D HN 0.476 nan 8.370 nan 0.000 0.516 200 S N 0.962 116.684 115.700 0.036 0.000 2.419 200 S HA -0.176 4.294 4.470 -0.001 0.000 0.235 200 S C 1.869 176.492 174.600 0.038 0.000 1.019 200 S CA 0.945 59.175 58.200 0.051 0.000 0.982 200 S CB 0.025 63.267 63.200 0.069 0.000 0.789 200 S HN 0.512 nan 8.310 nan 0.000 0.490 201 S N 1.255 116.971 115.700 0.026 0.000 2.362 201 S HA -0.086 4.384 4.470 -0.001 0.000 0.221 201 S C 1.931 176.543 174.600 0.020 0.000 1.032 201 S CA 1.257 59.469 58.200 0.020 0.000 0.973 201 S CB -0.270 62.938 63.200 0.012 0.000 0.849 201 S HN 0.465 nan 8.310 nan 0.000 0.465 202 E N 1.375 121.584 120.200 0.016 0.000 2.152 202 E HA 0.139 4.489 4.350 -0.001 0.000 0.192 202 E C 1.855 178.468 176.600 0.022 0.000 0.983 202 E CA 1.308 57.715 56.400 0.013 0.000 0.818 202 E CB -0.634 29.069 29.700 0.003 0.000 0.758 202 E HN 0.503 nan 8.360 nan 0.000 0.467 203 A N 0.575 123.410 122.820 0.026 0.000 1.898 203 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 203 A C 2.146 179.750 177.584 0.033 0.000 1.181 203 A CA 1.444 53.500 52.037 0.032 0.000 0.620 203 A CB -0.770 18.253 19.000 0.038 0.000 0.819 203 A HN 0.390 nan 8.150 nan 0.000 0.442 204 L N 0.018 121.258 121.223 0.029 0.000 1.988 204 L HA -0.096 4.244 4.340 -0.001 0.000 0.207 204 L C 2.601 179.478 176.870 0.012 0.000 1.071 204 L CA 2.792 57.642 54.840 0.015 0.000 0.744 204 L CB -1.075 40.993 42.059 0.016 0.000 0.893 204 L HN 0.363 nan 8.230 nan 0.000 0.433 205 S N -0.694 115.033 115.700 0.044 0.000 2.380 205 S HA -0.238 4.231 4.470 -0.001 0.000 0.229 205 S C 2.103 176.809 174.600 0.177 0.000 1.043 205 S CA 1.934 60.200 58.200 0.110 0.000 1.038 205 S CB -0.748 62.509 63.200 0.094 0.000 0.872 205 S HN 0.474 nan 8.310 nan 0.000 0.456 206 L N 2.254 123.540 121.223 0.106 0.000 2.056 206 L HA 0.050 4.389 4.340 -0.001 0.000 0.207 206 L C 2.479 179.437 176.870 0.148 0.000 1.078 206 L CA 2.675 57.587 54.840 0.121 0.000 0.749 206 L CB -1.447 40.641 42.059 0.049 0.000 0.901 206 L HN 0.530 nan 8.230 nan 0.000 0.433 207 S N -0.702 115.043 115.700 0.074 0.000 2.440 207 S HA -0.155 4.315 4.470 -0.001 0.000 0.238 207 S C 1.694 176.275 174.600 -0.031 0.000 1.010 207 S CA 1.348 59.572 58.200 0.039 0.000 0.972 207 S CB -0.834 62.368 63.200 0.004 0.000 0.774 207 S HN 0.564 nan 8.310 nan 0.000 0.501 208 L N 0.531 121.685 121.223 -0.115 0.000 2.627 208 L HA 0.269 4.609 4.340 -0.001 0.000 0.232 208 L C 2.086 178.916 176.870 -0.066 0.000 1.150 208 L CA 0.301 54.941 54.840 -0.333 0.000 0.917 208 L CB -0.633 41.112 42.059 -0.523 0.000 1.104 208 L HN 0.376 nan 8.230 nan 0.000 0.445 209 H N 1.161 120.282 119.070 0.085 0.000 2.352 209 H HA -0.171 4.385 4.556 -0.001 0.000 0.299 209 H C 1.883 177.260 175.328 0.082 0.000 1.097 209 H CA 2.263 58.403 56.048 0.154 0.000 1.311 209 H CB 0.153 30.031 29.762 0.195 0.000 1.377 209 H HN 0.384 nan 8.280 nan 0.000 0.504 210 N N -1.154 117.618 118.700 0.121 0.000 2.459 210 N HA -0.072 4.668 4.740 -0.001 0.000 0.181 210 N C 0.737 176.093 175.510 -0.256 0.000 1.046 210 N CA 0.684 53.685 53.050 -0.081 0.000 0.904 210 N CB 0.072 38.496 38.487 -0.105 0.000 0.964 210 N HN 0.324 nan 8.380 nan 0.000 0.444 211 F N 0.762 120.626 119.950 -0.143 0.000 2.530 211 F HA 0.262 4.789 4.527 -0.001 0.000 0.292 211 F C 0.908 176.605 175.800 -0.171 0.000 1.109 211 F CA -0.149 57.791 58.000 -0.100 0.000 1.450 211 F CB 0.361 39.343 39.000 -0.031 0.000 1.114 211 F HN -0.127 nan 8.300 nan 0.000 0.560 212 I N 2.135 122.631 120.570 -0.123 0.000 2.396 212 I HA 0.017 4.186 4.170 -0.001 0.000 0.289 212 I C 0.399 176.398 176.117 -0.196 0.000 1.056 212 I CA -0.180 60.967 61.300 -0.255 0.000 1.365 212 I CB 0.558 38.175 38.000 -0.639 0.000 1.407 212 I HN -0.110 nan 8.210 nan 0.000 0.509 213 K N 6.591 126.924 120.400 -0.112 0.000 2.267 213 K HA 0.062 4.382 4.320 -0.001 0.000 0.282 213 K C -0.434 176.139 176.600 -0.044 0.000 1.078 213 K CA -0.444 55.801 56.287 -0.070 0.000 0.903 213 K CB 0.574 33.051 32.500 -0.039 0.000 1.111 213 K HN 0.426 nan 8.250 nan 0.000 0.475 214 D N 4.070 124.465 120.400 -0.009 0.000 2.541 214 D HA 0.018 4.657 4.640 -0.001 0.000 0.231 214 D C -0.858 175.470 176.300 0.046 0.000 1.163 214 D CA 0.295 54.331 54.000 0.060 0.000 1.077 214 D CB -0.144 40.741 40.800 0.142 0.000 1.110 214 D HN 0.459 nan 8.370 nan 0.000 0.499 215 D N 0.442 120.859 120.400 0.030 0.000 2.596 215 D HA 0.779 5.419 4.640 -0.001 0.000 0.234 215 D C -0.039 176.279 176.300 0.029 0.000 1.181 215 D CA -0.166 53.851 54.000 0.028 0.000 0.856 215 D CB 1.528 42.337 40.800 0.015 0.000 1.498 215 D HN 0.345 nan 8.370 nan 0.000 0.446 216 G N -0.199 108.619 108.800 0.030 0.000 2.340 216 G HA2 0.189 4.149 3.960 -0.001 0.000 0.282 216 G HA3 0.189 4.149 3.960 -0.001 0.000 0.282 216 G C -0.415 174.506 174.900 0.036 0.000 1.312 216 G CA 0.045 45.164 45.100 0.032 0.000 0.942 216 G HN 0.693 nan 8.290 nan 0.000 0.495 217 S N -0.585 115.139 115.700 0.040 0.000 2.575 217 S HA 0.465 4.935 4.470 -0.001 0.000 0.237 217 S C 1.061 175.691 174.600 0.050 0.000 0.975 217 S CA 0.891 59.116 58.200 0.041 0.000 0.960 217 S CB 0.406 63.629 63.200 0.039 0.000 0.822 217 S HN 1.968 nan 8.310 nan 0.000 0.472 218 S N 1.876 117.610 115.700 0.056 0.000 3.581 218 S HA -0.158 4.311 4.470 -0.001 0.000 0.354 218 S C 0.478 175.123 174.600 0.074 0.000 1.059 218 S CA 0.662 58.901 58.200 0.064 0.000 1.060 218 S CB -2.323 60.914 63.200 0.061 0.000 0.908 218 S HN 0.994 nan 8.310 nan 0.000 0.475 219 S N 0.665 116.409 115.700 0.073 0.000 2.586 219 S HA 0.776 5.246 4.470 -0.001 0.000 0.274 219 S C -0.237 174.419 174.600 0.092 0.000 1.281 219 S CA -0.889 57.363 58.200 0.086 0.000 1.035 219 S CB 1.961 65.209 63.200 0.079 0.000 0.962 219 S HN 0.486 nan 8.310 nan 0.000 0.512 220 L N 1.520 122.808 121.223 0.109 0.000 2.410 220 L HA 0.581 4.920 4.340 -0.001 0.000 0.270 220 L C -1.127 175.807 176.870 0.106 0.000 0.983 220 L CA -0.297 54.595 54.840 0.086 0.000 0.822 220 L CB 1.873 43.945 42.059 0.022 0.000 1.285 220 L HN 0.894 nan 8.230 nan 0.000 0.409 221 E N 5.189 125.458 120.200 0.116 0.000 2.260 221 E HA 0.408 4.758 4.350 -0.001 0.000 0.266 221 E C -1.480 175.177 176.600 0.095 0.000 0.887 221 E CA -0.807 55.649 56.400 0.093 0.000 0.777 221 E CB 2.676 32.506 29.700 0.218 0.000 1.205 221 E HN 0.294 nan 8.360 nan 0.000 0.414 222 L N 3.583 124.777 121.223 -0.048 0.000 2.307 222 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 222 L C -0.629 176.116 176.870 -0.209 0.000 1.023 222 L CA -0.308 54.550 54.840 0.031 0.000 0.810 222 L CB -0.016 42.154 42.059 0.185 0.000 1.231 222 L HN 0.556 nan 8.230 nan 0.000 0.423 223 F N 2.990 122.897 119.950 -0.072 0.000 2.578 223 F HA 0.646 5.173 4.527 -0.001 0.000 0.311 223 F C -0.425 175.079 175.800 -0.493 0.000 1.094 223 F CA -0.485 57.460 58.000 -0.092 0.000 0.923 223 F CB 2.179 41.151 39.000 -0.047 0.000 1.230 223 F HN 0.151 nan 8.300 nan 0.000 0.450 224 F N -0.468 119.576 119.950 0.157 0.000 2.601 224 F HA 0.322 4.849 4.527 -0.001 0.000 0.309 224 F C 0.849 176.639 175.800 -0.015 0.000 1.089 224 F CA -0.927 57.105 58.000 0.053 0.000 0.940 224 F CB 2.333 41.377 39.000 0.074 0.000 1.273 224 F HN 0.473 nan 8.300 nan 0.000 0.450 225 T N -3.174 111.430 114.554 0.083 0.000 3.129 225 T HA 0.137 4.487 4.350 -0.001 0.000 0.251 225 T C -0.257 174.465 174.700 0.036 0.000 1.117 225 T CA 0.404 62.500 62.100 -0.007 0.000 1.034 225 T CB -0.254 68.563 68.868 -0.085 0.000 0.968 225 T HN 0.476 nan 8.240 nan 0.000 0.526 226 D N 0.161 120.618 120.400 0.095 0.000 2.891 226 D HA 0.250 4.889 4.640 -0.001 0.000 0.224 226 D C -0.553 175.786 176.300 0.065 0.000 1.321 226 D CA -0.646 53.391 54.000 0.062 0.000 0.929 226 D CB 1.088 41.916 40.800 0.046 0.000 1.551 226 D HN -0.099 nan 8.370 nan 0.000 0.574 227 L N 3.389 124.634 121.223 0.036 0.000 2.533 227 L HA 0.249 4.588 4.340 -0.001 0.000 0.239 227 L C 0.351 177.205 176.870 -0.027 0.000 1.376 227 L CA 0.107 54.946 54.840 -0.002 0.000 1.240 227 L CB -1.335 40.730 42.059 0.010 0.000 1.487 227 L HN 0.398 nan 8.230 nan 0.000 0.419 228 S N 1.831 117.510 115.700 -0.036 0.000 2.540 228 S HA -0.023 4.446 4.470 -0.001 0.000 0.272 228 S C -0.910 173.669 174.600 -0.034 0.000 1.357 228 S CA -0.863 57.321 58.200 -0.028 0.000 1.011 228 S CB 0.171 63.355 63.200 -0.026 0.000 0.852 228 S HN 0.361 nan 8.310 nan 0.000 0.535 229 P HA -0.153 nan 4.420 nan 0.000 0.205 229 P C 0.243 177.540 177.300 -0.005 0.000 1.046 229 P CA 1.497 64.591 63.100 -0.010 0.000 0.968 229 P CB -0.066 31.632 31.700 -0.003 0.000 0.753 230 N N -1.302 117.406 118.700 0.014 0.000 2.295 230 N HA 0.089 4.829 4.740 -0.001 0.000 0.221 230 N C 1.142 176.698 175.510 0.077 0.000 1.129 230 N CA -0.274 52.815 53.050 0.065 0.000 0.836 230 N CB -0.448 38.096 38.487 0.096 0.000 1.040 230 N HN 0.043 nan 8.380 nan 0.000 0.494 231 L N 0.568 121.776 121.223 -0.026 0.000 1.989 231 L HA -0.193 4.147 4.340 -0.001 0.000 0.211 231 L C 1.780 178.576 176.870 -0.123 0.000 1.071 231 L CA 1.986 56.745 54.840 -0.136 0.000 0.749 231 L CB -0.547 41.336 42.059 -0.292 0.000 0.890 231 L HN 0.063 nan 8.230 nan 0.000 0.431 232 Q N -1.051 118.706 119.800 -0.072 0.000 2.197 232 Q HA -0.226 4.114 4.340 -0.001 0.000 0.207 232 Q C 1.998 178.031 176.000 0.055 0.000 0.984 232 Q CA 2.458 58.250 55.803 -0.019 0.000 0.869 232 Q CB -0.538 28.205 28.738 0.009 0.000 0.906 232 Q HN 0.716 nan 8.270 nan 0.000 0.426 233 F N -0.628 119.293 119.950 -0.049 0.000 2.387 233 F HA 0.076 4.602 4.527 -0.001 0.000 0.294 233 F C 1.358 177.144 175.800 -0.022 0.000 1.093 233 F CA 0.384 58.368 58.000 -0.027 0.000 1.420 233 F CB 0.165 39.150 39.000 -0.025 0.000 1.086 233 F HN -0.038 nan 8.300 nan 0.000 0.531 234 L N 0.261 121.389 121.223 -0.158 0.000 2.131 234 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 234 L C 2.347 179.091 176.870 -0.209 0.000 1.092 234 L CA 1.244 55.953 54.840 -0.219 0.000 0.759 234 L CB -0.552 41.465 42.059 -0.070 0.000 0.903 234 L HN 0.237 nan 8.230 nan 0.000 0.435 235 I N -0.233 120.252 120.570 -0.142 0.000 2.202 235 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 235 I C 2.655 178.730 176.117 -0.071 0.000 1.091 235 I CA 1.268 62.521 61.300 -0.078 0.000 1.368 235 I CB -0.208 37.784 38.000 -0.013 0.000 1.058 235 I HN 0.211 nan 8.210 nan 0.000 0.410 236 K N 0.745 121.082 120.400 -0.105 0.000 2.147 236 K HA -0.162 4.157 4.320 -0.001 0.000 0.205 236 K C 2.010 178.511 176.600 -0.165 0.000 1.049 236 K CA 1.165 57.397 56.287 -0.093 0.000 0.936 236 K CB 0.166 32.612 32.500 -0.089 0.000 0.722 236 K HN 0.210 nan 8.250 nan 0.000 0.446 237 L N 0.797 121.832 121.223 -0.313 0.000 2.270 237 L HA 0.012 4.352 4.340 -0.001 0.000 0.210 237 L C 2.019 178.793 176.870 -0.160 0.000 1.104 237 L CA 1.067 55.736 54.840 -0.284 0.000 0.804 237 L CB -0.338 41.446 42.059 -0.458 0.000 0.937 237 L HN 0.266 nan 8.230 nan 0.000 0.450 238 I N -0.919 119.568 120.570 -0.137 0.000 2.494 238 I HA -0.185 3.984 4.170 -0.001 0.000 0.250 238 I C 2.149 178.223 176.117 -0.072 0.000 1.112 238 I CA 0.709 61.952 61.300 -0.095 0.000 1.438 238 I CB -0.023 37.921 38.000 -0.094 0.000 1.111 238 I HN 0.101 nan 8.210 nan 0.000 0.431 239 L N 0.390 121.577 121.223 -0.060 0.000 2.341 239 L HA 0.204 4.544 4.340 -0.001 0.000 0.214 239 L C 1.775 178.670 176.870 0.043 0.000 1.115 239 L CA 0.940 55.764 54.840 -0.026 0.000 0.820 239 L CB -0.348 41.683 42.059 -0.048 0.000 0.944 239 L HN 0.517 nan 8.230 nan 0.000 0.452 240 G N -0.748 108.065 108.800 0.022 0.000 2.232 240 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.226 240 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.226 240 G C 0.434 175.353 174.900 0.031 0.000 0.996 240 G CA -0.255 44.858 45.100 0.021 0.000 0.626 240 G HN 0.137 nan 8.290 nan 0.000 0.509 241 R N -0.132 120.415 120.500 0.078 0.000 2.929 241 R HA 0.497 4.836 4.340 -0.001 0.000 0.259 241 R C -1.689 174.635 176.300 0.040 0.000 1.141 241 R CA -0.758 55.354 56.100 0.020 0.000 0.991 241 R CB 0.167 30.435 30.300 -0.054 0.000 1.287 241 R HN 0.133 nan 8.270 nan 0.000 0.450 242 D N 1.113 121.477 120.400 -0.060 0.000 2.249 242 D HA 0.313 4.952 4.640 -0.001 0.000 0.246 242 D C -0.766 175.450 176.300 -0.140 0.000 1.114 242 D CA 0.282 54.261 54.000 -0.035 0.000 0.854 242 D CB 0.768 41.544 40.800 -0.042 0.000 1.132 242 D HN 0.199 nan 8.370 nan 0.000 0.461 243 Y N 2.072 122.368 120.300 -0.006 0.000 2.391 243 Y HA 0.271 4.821 4.550 -0.001 0.000 0.341 243 Y C -1.740 174.166 175.900 0.010 0.000 0.965 243 Y CA -1.905 56.197 58.100 0.004 0.000 1.067 243 Y CB 1.941 40.406 38.460 0.008 0.000 1.199 243 Y HN 0.169 nan 8.280 nan 0.000 0.450 244 P HA 0.193 nan 4.420 nan 0.000 0.276 244 P C -0.794 176.557 177.300 0.086 0.000 1.230 244 P CA -0.074 63.070 63.100 0.074 0.000 0.776 244 P CB 1.561 33.282 31.700 0.036 0.000 0.888 245 V N 0.662 120.620 119.914 0.075 0.000 2.919 245 V HA 0.748 4.867 4.120 -0.001 0.000 0.316 245 V C -0.624 175.483 176.094 0.023 0.000 1.077 245 V CA -0.937 61.418 62.300 0.092 0.000 0.977 245 V CB 2.127 34.103 31.823 0.255 0.000 1.039 245 V HN 0.300 nan 8.190 nan 0.000 0.441 246 K N 2.459 122.827 120.400 -0.054 0.000 2.340 246 K HA 0.727 5.047 4.320 -0.001 0.000 0.244 246 K C -0.952 175.735 176.600 0.144 0.000 0.973 246 K CA -0.663 55.611 56.287 -0.021 0.000 0.828 246 K CB 1.800 34.184 32.500 -0.194 0.000 1.226 246 K HN 0.883 nan 8.250 nan 0.000 0.437 247 L N 1.654 122.974 121.223 0.161 0.000 2.331 247 L HA 0.486 4.825 4.340 -0.001 0.000 0.278 247 L C -0.496 176.495 176.870 0.203 0.000 1.106 247 L CA -0.043 54.891 54.840 0.156 0.000 0.824 247 L CB 0.733 42.838 42.059 0.077 0.000 1.142 247 L HN 0.749 nan 8.230 nan 0.000 0.443 248 A N 4.580 127.476 122.820 0.127 0.000 2.515 248 A HA 0.319 4.638 4.320 -0.001 0.000 0.263 248 A C 0.576 178.068 177.584 -0.153 0.000 1.096 248 A CA 0.444 52.456 52.037 -0.041 0.000 0.769 248 A CB -0.589 18.107 19.000 -0.507 0.000 1.040 248 A HN 0.961 nan 8.150 nan 0.000 0.505 249 E N 0.698 120.744 120.200 -0.257 0.000 3.243 249 E HA -0.147 4.202 4.350 -0.001 0.000 0.333 249 E C 0.793 177.169 176.600 -0.373 0.000 0.867 249 E CA 0.365 56.305 56.400 -0.766 0.000 1.143 249 E CB -1.653 27.680 29.700 -0.612 0.000 1.539 249 E HN 0.980 nan 8.360 nan 0.000 0.393 250 G N 0.073 108.812 108.800 -0.100 0.000 3.142 250 G HA2 0.185 4.144 3.960 -0.001 0.000 0.178 250 G HA3 0.185 4.144 3.960 -0.001 0.000 0.178 250 G C 1.228 176.164 174.900 0.060 0.000 1.941 250 G CA 0.321 45.428 45.100 0.013 0.000 0.902 250 G HN 0.092 nan 8.290 nan 0.000 0.517 251 V N -0.714 119.290 119.914 0.151 0.000 2.490 251 V HA 0.123 4.243 4.120 -0.001 0.000 0.250 251 V C 1.349 177.631 176.094 0.314 0.000 1.061 251 V CA 0.991 63.400 62.300 0.182 0.000 1.064 251 V CB -1.299 30.624 31.823 0.166 0.000 0.670 251 V HN 0.473 nan 8.190 nan 0.000 0.461 252 F N 0.000 120.058 119.950 0.180 0.000 2.286 252 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 252 F CA 0.000 58.081 58.000 0.135 0.000 1.383 252 F CB 0.000 39.035 39.000 0.058 0.000 1.145 252 F HN 0.000 nan 8.300 nan 0.000 0.574