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 3lmy_1_B DATA FIRST_RESID 54 DATA SEQUENCE PALWPLPLSV KMTPNLLHLA PENFYISHSP NSTAGPScTL LEEAFRRYHG DATA SEQUENCE YIFGXXXXXX XXXXXXXXTQ VQQLLVSITL QSEcDAFPNI SSDESYTLLV DATA SEQUENCE KEPVAVLKAN RVWGALRGLE TFSQLVYQDS YGTFTINEST IIDSPRFSHR DATA SEQUENCE GILIDTSRHY LPVKIILKTL DAMAFNKFNV LHWHIVDDQS FPYQSITFPE DATA SEQUENCE LSNKGSYSLS HVYTPNDVRM VIEYARLRGI RVLPEFDTPG HTLSWGKGQK DATA SEQUENCE DLLTPcYSXX XXXDSFGPIN PTLNTTYSFL TTFFKEISEV FPDQFIHLGG DATA SEQUENCE DEVEFKcWES NPKIQDFMRQ KGFGTDFKKL ESFYIQKVLD IIATINKGSI DATA SEQUENCE VWQEVFDDKA KLAPGTIVEV WKDSAYPEEL SRVTASGFPV ILSAPWYLDL DATA SEQUENCE ISYGQDWRKY YKVEPLDFGG TQKQKQLFIG GEACLWGEYV DATNLTPRLW DATA SEQUENCE PRASAVGERL WSSKDVRDMD DAYDRLTRHR cRMVERGIAA QPLYAGYcN 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 54 P HA 0.000 nan 4.420 nan 0.000 0.216 54 P C 0.000 177.207 177.300 -0.154 0.000 1.155 54 P CA 0.000 62.938 63.100 -0.271 0.000 0.800 54 P CB 0.000 31.582 31.700 -0.196 0.000 0.726 55 A N 2.980 125.746 122.820 -0.091 0.000 2.285 55 A HA 0.678 4.998 4.320 -0.000 0.000 0.310 55 A C -0.521 177.068 177.584 0.008 0.000 1.266 55 A CA -0.669 51.347 52.037 -0.035 0.000 0.832 55 A CB 0.563 19.543 19.000 -0.033 0.000 1.163 55 A HN 0.494 nan 8.150 nan 0.000 0.499 56 L N 3.185 124.416 121.223 0.014 0.000 2.275 56 L HA 0.485 4.825 4.340 -0.000 0.000 0.288 56 L C -0.554 176.331 176.870 0.026 0.000 1.046 56 L CA -0.284 54.556 54.840 -0.001 0.000 0.805 56 L CB 1.055 43.097 42.059 -0.028 0.000 1.193 56 L HN 0.762 nan 8.230 nan 0.000 0.426 57 W N 6.390 127.511 121.300 -0.298 0.000 3.211 57 W HA 0.354 5.013 4.660 -0.000 0.000 0.335 57 W C -2.757 173.477 176.519 -0.476 0.000 1.113 57 W CA -1.868 55.198 57.345 -0.464 0.000 1.235 57 W CB 2.476 31.393 29.460 -0.904 0.000 1.365 57 W HN 0.220 nan 8.180 nan 0.000 0.476 58 P HA 0.027 nan 4.420 nan 0.000 0.272 58 P C -0.251 176.787 177.300 -0.436 0.000 1.223 58 P CA -0.337 62.307 63.100 -0.760 0.000 0.784 58 P CB 0.825 32.219 31.700 -0.509 0.000 0.923 59 L N 4.772 125.777 121.223 -0.363 0.000 2.534 59 L HA 0.170 4.509 4.340 -0.000 0.000 0.271 59 L C -2.110 174.760 176.870 -0.001 0.000 1.178 59 L CA -1.227 53.526 54.840 -0.145 0.000 0.907 59 L CB -0.823 41.168 42.059 -0.113 0.000 1.164 59 L HN 0.303 nan 8.230 nan 0.000 0.482 60 P HA -0.050 nan 4.420 nan 0.000 0.269 60 P C 0.550 177.916 177.300 0.110 0.000 1.217 60 P CA -0.246 62.945 63.100 0.153 0.000 0.783 60 P CB 0.533 32.299 31.700 0.110 0.000 0.898 61 L N 1.217 122.504 121.223 0.106 0.000 2.046 61 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 61 L C 0.694 177.559 176.870 -0.009 0.000 1.077 61 L CA 1.993 56.844 54.840 0.018 0.000 0.747 61 L CB -0.359 41.672 42.059 -0.045 0.000 0.896 61 L HN 0.311 nan 8.230 nan 0.000 0.432 62 S N -0.966 114.724 115.700 -0.016 0.000 2.594 62 S HA 0.669 5.138 4.470 -0.000 0.000 0.296 62 S C -1.233 173.363 174.600 -0.006 0.000 1.124 62 S CA -0.661 57.529 58.200 -0.017 0.000 1.011 62 S CB 1.328 64.509 63.200 -0.032 0.000 1.016 62 S HN -0.029 nan 8.310 nan 0.000 0.485 63 V N 5.559 125.475 119.914 0.003 0.000 2.482 63 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 63 V C -0.976 175.124 176.094 0.009 0.000 1.026 63 V CA -0.741 61.566 62.300 0.011 0.000 0.856 63 V CB 1.827 33.658 31.823 0.013 0.000 1.001 63 V HN 0.858 nan 8.190 nan 0.000 0.424 64 K N 5.725 126.133 120.400 0.013 0.000 2.527 64 K HA 0.620 4.940 4.320 -0.000 0.000 0.240 64 K C -0.653 175.957 176.600 0.016 0.000 0.989 64 K CA -0.402 55.892 56.287 0.012 0.000 0.985 64 K CB 1.401 33.907 32.500 0.010 0.000 1.221 64 K HN 0.492 nan 8.250 nan 0.000 0.458 65 M N 1.684 121.292 119.600 0.013 0.000 2.314 65 M HA 0.276 4.755 4.480 -0.000 0.000 0.342 65 M C 0.702 177.010 176.300 0.014 0.000 1.171 65 M CA -0.418 54.891 55.300 0.015 0.000 1.098 65 M CB 1.277 33.882 32.600 0.009 0.000 1.559 65 M HN 0.642 nan 8.290 nan 0.000 0.459 66 T N -1.139 113.425 114.554 0.017 0.000 2.938 66 T HA 0.652 5.001 4.350 -0.000 0.000 0.285 66 T C -2.240 172.471 174.700 0.017 0.000 1.028 66 T CA -1.441 60.668 62.100 0.015 0.000 1.005 66 T CB 1.845 70.722 68.868 0.014 0.000 1.157 66 T HN 0.519 nan 8.240 nan 0.000 0.550 67 P HA 0.213 nan 4.420 nan 0.000 0.262 67 P C -0.588 176.726 177.300 0.023 0.000 1.304 67 P CA -0.365 62.748 63.100 0.022 0.000 0.859 67 P CB -0.075 31.637 31.700 0.019 0.000 1.310 68 N N 1.635 120.343 118.700 0.013 0.000 2.405 68 N HA 0.116 4.856 4.740 -0.000 0.000 0.260 68 N C 0.254 175.755 175.510 -0.015 0.000 1.152 68 N CA 0.051 53.100 53.050 -0.003 0.000 0.948 68 N CB 0.794 39.276 38.487 -0.008 0.000 1.111 68 N HN 0.195 nan 8.380 nan 0.000 0.485 69 L N 2.659 123.862 121.223 -0.033 0.000 2.416 69 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 69 L C 0.551 177.276 176.870 -0.241 0.000 1.161 69 L CA -0.156 54.634 54.840 -0.083 0.000 0.845 69 L CB 0.361 42.394 42.059 -0.044 0.000 1.119 69 L HN 0.243 nan 8.230 nan 0.000 0.464 70 L N 2.558 123.631 121.223 -0.250 0.000 2.303 70 L HA 0.613 4.953 4.340 -0.000 0.000 0.266 70 L C -0.597 176.065 176.870 -0.348 0.000 1.011 70 L CA -0.995 53.658 54.840 -0.311 0.000 0.818 70 L CB 1.947 43.949 42.059 -0.095 0.000 1.326 70 L HN 0.523 nan 8.230 nan 0.000 0.435 71 H N 1.192 120.272 119.070 0.017 0.000 2.797 71 H HA 0.636 5.192 4.556 -0.000 0.000 0.372 71 H C -1.214 174.151 175.328 0.062 0.000 1.168 71 H CA -0.762 55.298 56.048 0.021 0.000 1.163 71 H CB 2.280 32.057 29.762 0.025 0.000 1.778 71 H HN 0.184 nan 8.280 nan 0.000 0.551 72 L N 1.007 122.365 121.223 0.224 0.000 2.362 72 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 72 L C 0.161 177.093 176.870 0.104 0.000 0.998 72 L CA -0.645 54.279 54.840 0.139 0.000 0.820 72 L CB 1.795 43.840 42.059 -0.023 0.000 1.270 72 L HN 0.724 nan 8.230 nan 0.000 0.415 73 A N 4.745 127.596 122.820 0.052 0.000 2.280 73 A HA 0.680 5.000 4.320 -0.000 0.000 0.320 73 A C -1.768 175.648 177.584 -0.280 0.000 1.366 73 A CA -1.296 50.708 52.037 -0.055 0.000 0.938 73 A CB 0.287 19.293 19.000 0.009 0.000 1.157 73 A HN 0.585 nan 8.150 nan 0.000 0.536 74 P HA -0.215 nan 4.420 nan 0.000 0.215 74 P C 0.668 177.739 177.300 -0.383 0.000 1.163 74 P CA 1.365 63.793 63.100 -1.119 0.000 0.894 74 P CB 0.228 31.385 31.700 -0.904 0.000 0.791 75 E N -1.264 118.833 120.200 -0.172 0.000 2.321 75 E HA 0.001 4.351 4.350 -0.000 0.000 0.189 75 E C 0.441 177.062 176.600 0.035 0.000 1.125 75 E CA 0.199 56.569 56.400 -0.050 0.000 1.005 75 E CB -0.665 29.013 29.700 -0.036 0.000 1.140 75 E HN 0.184 nan 8.360 nan 0.000 0.457 76 N N -0.135 118.611 118.700 0.077 0.000 2.127 76 N HA 0.004 4.744 4.740 -0.000 0.000 0.229 76 N C -1.507 174.074 175.510 0.118 0.000 1.374 76 N CA -0.220 52.913 53.050 0.137 0.000 0.763 76 N CB 0.251 38.763 38.487 0.040 0.000 1.269 76 N HN 0.009 nan 8.380 nan 0.000 0.516 77 F N 1.667 121.681 119.950 0.107 0.000 2.518 77 F HA 0.575 5.101 4.527 -0.000 0.000 0.323 77 F C -1.623 174.448 175.800 0.452 0.000 1.129 77 F CA -0.640 57.407 58.000 0.078 0.000 0.920 77 F CB 0.828 39.885 39.000 0.095 0.000 1.160 77 F HN -0.160 nan 8.300 nan 0.000 0.440 78 Y N 5.957 125.903 120.300 -0.590 0.000 2.468 78 Y HA 0.607 5.157 4.550 -0.000 0.000 0.342 78 Y C -0.285 175.253 175.900 -0.604 0.000 1.021 78 Y CA -2.443 55.430 58.100 -0.379 0.000 1.079 78 Y CB 1.292 39.581 38.460 -0.285 0.000 1.226 78 Y HN 0.388 nan 8.280 nan 0.000 0.460 79 I N 2.997 123.448 120.570 -0.198 0.000 2.354 79 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 79 I C -0.170 175.528 176.117 -0.699 0.000 0.989 79 I CA -0.211 60.744 61.300 -0.575 0.000 1.188 79 I CB 1.155 38.762 38.000 -0.656 0.000 1.342 79 I HN 0.669 nan 8.210 nan 0.000 0.457 80 S N 3.740 119.019 115.700 -0.701 0.000 2.705 80 S HA 0.517 4.987 4.470 -0.000 0.000 0.280 80 S C -0.905 173.499 174.600 -0.327 0.000 1.174 80 S CA -1.086 56.868 58.200 -0.408 0.000 0.823 80 S CB 1.486 64.626 63.200 -0.100 0.000 1.162 80 S HN 0.478 nan 8.310 nan 0.000 0.487 81 H N 1.560 120.698 119.070 0.113 0.000 2.548 81 H HA 0.507 5.062 4.556 -0.000 0.000 0.331 81 H C 0.607 175.949 175.328 0.024 0.000 1.093 81 H CA 0.007 56.121 56.048 0.111 0.000 1.367 81 H CB 1.270 31.105 29.762 0.121 0.000 1.455 81 H HN 0.804 nan 8.280 nan 0.000 0.519 82 S N 3.421 119.185 115.700 0.106 0.000 2.601 82 S HA 0.118 4.587 4.470 -0.000 0.000 0.271 82 S C -1.604 173.032 174.600 0.060 0.000 1.305 82 S CA -1.254 56.974 58.200 0.047 0.000 1.022 82 S CB 1.583 64.791 63.200 0.013 0.000 0.940 82 S HN 0.358 nan 8.310 nan 0.000 0.525 83 P HA -0.093 nan 4.420 nan 0.000 0.219 83 P C 0.534 177.846 177.300 0.020 0.000 1.146 83 P CA 1.182 64.298 63.100 0.027 0.000 0.808 83 P CB -0.329 31.381 31.700 0.015 0.000 0.779 84 N N -1.671 117.040 118.700 0.019 0.000 2.235 84 N HA 0.011 4.750 4.740 -0.000 0.000 0.209 84 N C 0.190 175.710 175.510 0.017 0.000 1.122 84 N CA -0.120 52.938 53.050 0.013 0.000 0.845 84 N CB -0.547 37.947 38.487 0.011 0.000 1.004 84 N HN -0.116 nan 8.380 nan 0.000 0.499 85 S N 0.430 116.148 115.700 0.030 0.000 2.564 85 S HA 0.092 4.562 4.470 -0.000 0.000 0.278 85 S C 1.354 175.959 174.600 0.008 0.000 1.333 85 S CA -0.069 58.152 58.200 0.036 0.000 1.048 85 S CB 0.497 63.748 63.200 0.086 0.000 0.900 85 S HN 0.451 nan 8.310 nan 0.000 0.505 86 T N 1.902 116.455 114.554 -0.002 0.000 3.160 86 T HA 0.346 4.696 4.350 -0.000 0.000 0.257 86 T C 0.368 175.035 174.700 -0.055 0.000 1.147 86 T CA 0.229 62.313 62.100 -0.026 0.000 1.064 86 T CB -0.326 68.528 68.868 -0.023 0.000 0.949 86 T HN 0.740 nan 8.240 nan 0.000 0.526 87 A N 0.327 123.113 122.820 -0.055 0.000 2.318 87 A HA 0.802 5.121 4.320 -0.000 0.000 0.324 87 A C 0.567 177.966 177.584 -0.307 0.000 1.170 87 A CA -0.524 51.440 52.037 -0.120 0.000 0.810 87 A CB 1.085 20.068 19.000 -0.028 0.000 1.198 87 A HN 0.501 nan 8.150 nan 0.000 0.484 88 G N 1.235 109.810 108.800 -0.374 0.000 2.531 88 G HA2 0.548 4.508 3.960 -0.000 0.000 0.313 88 G HA3 0.548 4.508 3.960 -0.000 0.000 0.313 88 G C -1.905 172.565 174.900 -0.717 0.000 1.238 88 G CA -1.501 43.312 45.100 -0.478 0.000 0.994 88 G HN 0.384 nan 8.290 nan 0.000 0.493 89 P HA -0.080 nan 4.420 nan 0.000 0.217 89 P C 2.072 179.287 177.300 -0.141 0.000 1.150 89 P CA 1.706 64.698 63.100 -0.179 0.000 0.832 89 P CB 0.054 31.721 31.700 -0.055 0.000 0.787 90 S N -1.654 113.959 115.700 -0.146 0.000 2.520 90 S HA -0.154 4.315 4.470 -0.000 0.000 0.249 90 S C 1.119 175.646 174.600 -0.122 0.000 0.983 90 S CA 0.394 58.527 58.200 -0.111 0.000 0.958 90 S CB -1.824 61.316 63.200 -0.099 0.000 0.750 90 S HN 0.243 nan 8.310 nan 0.000 0.527 91 c N 3.362 121.866 118.600 -0.160 0.000 2.227 91 c HA 0.437 5.007 4.570 -0.000 0.000 0.333 91 c C 1.907 175.906 174.090 -0.152 0.000 1.145 91 c CA -0.437 55.797 56.329 -0.159 0.000 1.643 91 c CB -1.295 41.101 42.510 -0.189 0.000 2.185 91 c HN 0.543 nan 8.230 nan 0.000 0.497 92 T N 4.558 119.035 114.554 -0.129 0.000 2.720 92 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 92 T C 1.752 176.364 174.700 -0.146 0.000 1.037 92 T CA 2.071 64.100 62.100 -0.118 0.000 1.144 92 T CB -0.231 68.585 68.868 -0.087 0.000 0.864 92 T HN 0.837 nan 8.240 nan 0.000 0.444 93 L N 0.164 121.292 121.223 -0.158 0.000 2.083 93 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 93 L C 2.138 178.884 176.870 -0.206 0.000 1.083 93 L CA 1.479 56.227 54.840 -0.153 0.000 0.752 93 L CB -0.234 41.726 42.059 -0.165 0.000 0.899 93 L HN 0.257 nan 8.230 nan 0.000 0.433 94 L N -0.842 120.199 121.223 -0.303 0.000 2.162 94 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 94 L C 2.693 179.013 176.870 -0.918 0.000 1.086 94 L CA 0.247 54.742 54.840 -0.575 0.000 0.778 94 L CB -0.477 41.280 42.059 -0.503 0.000 0.928 94 L HN 0.225 nan 8.230 nan 0.000 0.446 95 E N 0.505 120.398 120.200 -0.511 0.000 2.033 95 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 95 E C 2.035 178.509 176.600 -0.210 0.000 1.011 95 E CA 1.335 57.537 56.400 -0.330 0.000 0.815 95 E CB -0.182 29.436 29.700 -0.138 0.000 0.755 95 E HN 0.384 nan 8.360 nan 0.000 0.451 96 E N 0.357 120.467 120.200 -0.150 0.000 2.150 96 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 96 E C 1.963 178.554 176.600 -0.015 0.000 0.985 96 E CA 0.910 57.268 56.400 -0.071 0.000 0.814 96 E CB -0.300 29.358 29.700 -0.070 0.000 0.752 96 E HN 0.230 nan 8.360 nan 0.000 0.466 97 A N 1.339 124.153 122.820 -0.011 0.000 1.877 97 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 97 A C 1.989 179.820 177.584 0.412 0.000 1.186 97 A CA 1.089 53.246 52.037 0.199 0.000 0.620 97 A CB -0.729 18.368 19.000 0.162 0.000 0.822 97 A HN 0.111 nan 8.150 nan 0.000 0.443 98 F N -0.060 119.942 119.950 0.086 0.000 2.087 98 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 98 F C 2.453 178.326 175.800 0.122 0.000 1.100 98 F CA 1.519 59.566 58.000 0.077 0.000 1.226 98 F CB -1.179 37.804 39.000 -0.028 0.000 0.983 98 F HN 0.262 nan 8.300 nan 0.000 0.479 99 R N 0.698 121.342 120.500 0.240 0.000 2.062 99 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 99 R C 2.549 178.872 176.300 0.039 0.000 1.136 99 R CA 1.650 57.820 56.100 0.116 0.000 0.948 99 R CB -0.195 30.122 30.300 0.027 0.000 0.845 99 R HN 0.333 nan 8.270 nan 0.000 0.430 100 R N -1.206 119.255 120.500 -0.066 0.000 2.148 100 R HA -0.143 4.197 4.340 -0.000 0.000 0.227 100 R C 1.630 177.541 176.300 -0.648 0.000 1.103 100 R CA 1.460 57.321 56.100 -0.399 0.000 0.983 100 R CB -0.680 29.353 30.300 -0.446 0.000 0.874 100 R HN 0.270 nan 8.270 nan 0.000 0.451 101 Y N 0.843 121.123 120.300 -0.033 0.000 2.242 101 Y HA -0.172 4.378 4.550 -0.000 0.000 0.291 101 Y C 2.753 178.702 175.900 0.082 0.000 1.137 101 Y CA 1.597 59.763 58.100 0.109 0.000 1.181 101 Y CB -0.537 38.047 38.460 0.208 0.000 0.989 101 Y HN 0.232 nan 8.280 nan 0.000 0.527 102 H N -0.293 118.880 119.070 0.172 0.000 2.289 102 H HA -0.178 4.378 4.556 -0.000 0.000 0.296 102 H C 2.371 177.780 175.328 0.134 0.000 1.091 102 H CA 1.771 57.952 56.048 0.222 0.000 1.274 102 H CB -0.602 29.300 29.762 0.235 0.000 1.364 102 H HN 0.451 nan 8.280 nan 0.000 0.490 103 G N -0.207 108.671 108.800 0.130 0.000 2.476 103 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 103 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 103 G C 1.386 176.263 174.900 -0.038 0.000 1.164 103 G CA 1.179 46.276 45.100 -0.006 0.000 0.768 103 G HN 0.415 nan 8.290 nan 0.000 0.560 104 Y N 0.738 120.999 120.300 -0.064 0.000 2.224 104 Y HA 0.038 4.588 4.550 -0.000 0.000 0.289 104 Y C 2.776 178.574 175.900 -0.171 0.000 1.146 104 Y CA 0.158 58.174 58.100 -0.140 0.000 1.182 104 Y CB -0.624 37.700 38.460 -0.227 0.000 0.983 104 Y HN 0.177 nan 8.280 nan 0.000 0.524 105 I N -1.875 118.626 120.570 -0.115 0.000 2.315 105 I HA -0.280 3.889 4.170 -0.000 0.000 0.248 105 I C 1.461 177.177 176.117 -0.669 0.000 1.117 105 I CA 1.572 62.559 61.300 -0.523 0.000 1.404 105 I CB -0.314 37.111 38.000 -0.958 0.000 1.071 105 I HN 0.055 nan 8.210 nan 0.000 0.419 106 F N -0.241 119.609 119.950 -0.167 0.000 2.532 106 F HA 0.471 4.997 4.527 -0.000 0.000 0.278 106 F C 1.372 177.184 175.800 0.021 0.000 0.975 106 F CA 0.538 58.398 58.000 -0.235 0.000 1.292 106 F CB -0.694 38.037 39.000 -0.449 0.000 1.112 106 F HN 0.073 nan 8.300 nan 0.000 0.703 123 Q N 1.686 121.497 119.800 0.019 0.000 2.256 123 Q HA 0.627 4.967 4.340 -0.000 0.000 0.257 123 Q C -0.946 175.098 176.000 0.073 0.000 0.936 123 Q CA -0.579 55.262 55.803 0.063 0.000 0.903 123 Q CB 1.309 30.086 28.738 0.065 0.000 1.263 123 Q HN 0.223 nan 8.270 nan 0.000 0.440 124 V N 5.432 125.432 119.914 0.144 0.000 2.318 124 V HA 0.074 4.194 4.120 -0.000 0.000 0.271 124 V C 0.716 176.961 176.094 0.252 0.000 1.030 124 V CA -0.395 62.028 62.300 0.205 0.000 0.844 124 V CB 1.117 33.137 31.823 0.329 0.000 1.015 124 V HN 0.898 nan 8.190 nan 0.000 0.460 125 Q N 2.576 122.397 119.800 0.035 0.000 2.172 125 Q HA 0.028 4.368 4.340 -0.000 0.000 0.200 125 Q C 0.505 176.235 176.000 -0.450 0.000 0.964 125 Q CA 1.026 56.741 55.803 -0.146 0.000 0.855 125 Q CB 0.571 29.179 28.738 -0.217 0.000 0.918 125 Q HN 0.758 nan 8.270 nan 0.000 0.444 126 Q N -0.496 119.030 119.800 -0.458 0.000 2.482 126 Q HA 0.455 4.795 4.340 -0.000 0.000 0.286 126 Q C -2.049 173.632 176.000 -0.531 0.000 1.007 126 Q CA -0.617 54.771 55.803 -0.691 0.000 0.801 126 Q CB 2.070 30.552 28.738 -0.426 0.000 1.455 126 Q HN 0.062 nan 8.270 nan 0.000 0.398 127 L N 2.690 123.545 121.223 -0.614 0.000 2.377 127 L HA 0.477 4.817 4.340 -0.000 0.000 0.270 127 L C -1.795 174.822 176.870 -0.421 0.000 0.991 127 L CA -0.154 54.413 54.840 -0.455 0.000 0.851 127 L CB 1.167 42.868 42.059 -0.597 0.000 1.218 127 L HN 0.570 nan 8.230 nan 0.000 0.420 128 L N 5.849 126.904 121.223 -0.280 0.000 2.313 128 L HA 0.418 4.758 4.340 -0.000 0.000 0.282 128 L C -0.431 176.328 176.870 -0.185 0.000 1.092 128 L CA -0.618 54.095 54.840 -0.212 0.000 0.831 128 L CB 1.352 43.341 42.059 -0.116 0.000 1.159 128 L HN 0.342 nan 8.230 nan 0.000 0.442 129 V N 2.916 122.720 119.914 -0.183 0.000 2.370 129 V HA 0.211 4.331 4.120 -0.000 0.000 0.279 129 V C 0.317 176.437 176.094 0.044 0.000 1.029 129 V CA -0.252 62.008 62.300 -0.067 0.000 0.870 129 V CB 1.414 33.228 31.823 -0.015 0.000 0.984 129 V HN 0.742 nan 8.190 nan 0.000 0.451 130 S N 5.785 121.507 115.700 0.036 0.000 2.433 130 S HA 0.614 5.084 4.470 -0.000 0.000 0.310 130 S C -0.465 174.167 174.600 0.054 0.000 1.097 130 S CA -0.614 57.616 58.200 0.050 0.000 1.103 130 S CB 0.304 63.523 63.200 0.032 0.000 0.992 130 S HN 0.480 nan 8.310 nan 0.000 0.469 131 I N 5.294 125.896 120.570 0.053 0.000 2.312 131 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 131 I C 1.458 177.588 176.117 0.021 0.000 1.008 131 I CA -0.153 61.164 61.300 0.030 0.000 1.226 131 I CB 0.596 38.597 38.000 0.003 0.000 1.371 131 I HN 0.605 nan 8.210 nan 0.000 0.468 132 T N 5.704 120.274 114.554 0.026 0.000 2.770 132 T HA 0.141 4.491 4.350 -0.000 0.000 0.258 132 T C 1.174 175.884 174.700 0.018 0.000 1.039 132 T CA 0.776 62.890 62.100 0.024 0.000 1.143 132 T CB 0.074 68.961 68.868 0.031 0.000 0.866 132 T HN 0.309 nan 8.240 nan 0.000 0.428 133 L N 0.479 121.713 121.223 0.019 0.000 2.569 133 L HA 0.387 4.727 4.340 -0.000 0.000 0.247 133 L C 0.516 177.388 176.870 0.004 0.000 1.135 133 L CA -1.106 53.745 54.840 0.018 0.000 0.812 133 L CB 0.235 42.314 42.059 0.033 0.000 1.431 133 L HN 0.033 nan 8.230 nan 0.000 0.499 134 Q N 0.053 119.856 119.800 0.006 0.000 2.263 134 Q HA -0.050 4.289 4.340 -0.000 0.000 0.289 134 Q C 1.139 177.120 176.000 -0.031 0.000 1.061 134 Q CA 0.321 56.118 55.803 -0.009 0.000 0.927 134 Q CB 0.881 29.622 28.738 0.006 0.000 1.154 134 Q HN 0.700 nan 8.270 nan 0.000 0.378 135 S N 2.956 118.614 115.700 -0.070 0.000 2.368 135 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 135 S C 0.213 174.682 174.600 -0.218 0.000 1.030 135 S CA 1.166 59.282 58.200 -0.140 0.000 0.999 135 S CB -0.069 63.042 63.200 -0.150 0.000 0.844 135 S HN 0.868 nan 8.310 nan 0.000 0.459 136 E N -1.141 118.974 120.200 -0.141 0.000 2.957 136 E HA -0.186 4.163 4.350 -0.000 0.000 0.287 136 E C 0.901 177.360 176.600 -0.235 0.000 0.976 136 E CA 0.425 56.764 56.400 -0.103 0.000 0.907 136 E CB -2.749 26.985 29.700 0.057 0.000 1.456 136 E HN 0.664 nan 8.360 nan 0.000 0.421 137 c N 0.198 118.639 118.600 -0.266 0.000 2.392 137 c HA -0.215 4.354 4.570 -0.000 0.000 0.276 137 c C 1.946 175.926 174.090 -0.183 0.000 1.212 137 c CA 1.454 57.623 56.329 -0.267 0.000 1.791 137 c CB -0.544 41.850 42.510 -0.193 0.000 2.063 137 c HN 0.482 nan 8.230 nan 0.000 0.481 138 D N -0.248 120.081 120.400 -0.117 0.000 2.360 138 D HA 0.308 4.948 4.640 -0.000 0.000 0.210 138 D C 0.840 177.077 176.300 -0.106 0.000 1.047 138 D CA 0.468 54.406 54.000 -0.103 0.000 0.854 138 D CB -0.016 40.741 40.800 -0.071 0.000 0.936 138 D HN 0.521 nan 8.370 nan 0.000 0.514 139 A N -0.181 122.635 122.820 -0.006 0.000 2.242 139 A HA 0.584 4.904 4.320 -0.000 0.000 0.304 139 A C -0.435 177.149 177.584 0.001 0.000 1.100 139 A CA -0.419 51.661 52.037 0.071 0.000 0.860 139 A CB 0.371 19.515 19.000 0.240 0.000 1.168 139 A HN -0.030 nan 8.150 nan 0.000 0.503 140 F N 0.573 120.656 119.950 0.222 0.000 2.397 140 F HA 0.452 4.979 4.527 -0.000 0.000 0.331 140 F C -1.554 174.216 175.800 -0.050 0.000 1.090 140 F CA -1.904 56.170 58.000 0.122 0.000 1.065 140 F CB 0.945 39.989 39.000 0.073 0.000 1.184 140 F HN 0.332 nan 8.300 nan 0.000 0.499 141 P HA 0.174 nan 4.420 nan 0.000 0.272 141 P C -1.312 175.870 177.300 -0.196 0.000 1.230 141 P CA -0.321 62.376 63.100 -0.673 0.000 0.788 141 P CB 1.009 32.063 31.700 -1.077 0.000 0.949 142 N N 0.078 118.679 118.700 -0.165 0.000 2.697 142 N HA 0.144 4.883 4.740 -0.000 0.000 0.272 142 N C 0.485 175.994 175.510 -0.002 0.000 1.381 142 N CA -0.918 52.127 53.050 -0.008 0.000 0.797 142 N CB -0.198 38.330 38.487 0.067 0.000 1.523 142 N HN 0.197 nan 8.380 nan 0.000 0.518 143 I N -0.342 120.280 120.570 0.085 0.000 2.623 143 I HA -0.128 4.041 4.170 -0.000 0.000 0.261 143 I C 0.562 176.713 176.117 0.055 0.000 1.204 143 I CA 1.765 63.106 61.300 0.068 0.000 1.444 143 I CB -0.524 37.533 38.000 0.096 0.000 1.094 143 I HN 0.633 nan 8.210 nan 0.000 0.451 144 S N -1.699 114.034 115.700 0.055 0.000 2.855 144 S HA 0.368 4.838 4.470 -0.000 0.000 0.249 144 S C 0.508 175.139 174.600 0.051 0.000 1.033 144 S CA -0.546 57.688 58.200 0.057 0.000 1.038 144 S CB -0.694 62.551 63.200 0.076 0.000 0.960 144 S HN 0.208 nan 8.310 nan 0.000 0.548 145 S N 3.023 118.719 115.700 -0.006 0.000 2.563 145 S HA 0.169 4.639 4.470 -0.000 0.000 0.284 145 S C -0.140 174.531 174.600 0.119 0.000 1.331 145 S CA -0.025 58.180 58.200 0.008 0.000 1.047 145 S CB 0.347 63.299 63.200 -0.414 0.000 0.859 145 S HN 0.588 nan 8.310 nan 0.000 0.514 146 D N 1.049 121.613 120.400 0.272 0.000 2.313 146 D HA 0.157 4.797 4.640 -0.000 0.000 0.239 146 D C 0.110 176.598 176.300 0.313 0.000 1.142 146 D CA -0.253 53.888 54.000 0.234 0.000 0.847 146 D CB 0.598 41.519 40.800 0.201 0.000 1.082 146 D HN 0.545 nan 8.370 nan 0.000 0.480 147 E N 1.379 121.730 120.200 0.251 0.000 2.558 147 E HA 0.083 4.433 4.350 -0.000 0.000 0.205 147 E C 0.149 176.978 176.600 0.383 0.000 1.006 147 E CA -0.264 56.347 56.400 0.352 0.000 0.961 147 E CB 0.468 30.378 29.700 0.350 0.000 1.044 147 E HN 0.481 nan 8.360 nan 0.000 0.465 148 S N 0.690 116.542 115.700 0.254 0.000 2.592 148 S HA 0.383 4.853 4.470 -0.000 0.000 0.271 148 S C -0.331 174.466 174.600 0.329 0.000 1.326 148 S CA -0.589 57.731 58.200 0.201 0.000 1.024 148 S CB 0.419 63.660 63.200 0.067 0.000 0.921 148 S HN 0.272 nan 8.310 nan 0.000 0.527 149 Y N -2.003 118.376 120.300 0.131 0.000 2.677 149 Y HA 0.727 5.277 4.550 -0.000 0.000 0.334 149 Y C -0.789 175.164 175.900 0.088 0.000 1.196 149 Y CA -0.799 57.364 58.100 0.105 0.000 1.059 149 Y CB 0.784 39.313 38.460 0.116 0.000 1.315 149 Y HN 0.936 nan 8.280 nan 0.000 0.455 150 T N 0.459 115.093 114.554 0.135 0.000 2.906 150 T HA 0.769 5.119 4.350 -0.000 0.000 0.295 150 T C -1.714 173.117 174.700 0.219 0.000 1.075 150 T CA -0.814 61.328 62.100 0.070 0.000 1.005 150 T CB 2.050 70.930 68.868 0.019 0.000 1.136 150 T HN 1.003 nan 8.240 nan 0.000 0.498 151 L N 2.128 123.464 121.223 0.189 0.000 2.446 151 L HA 0.528 4.867 4.340 -0.000 0.000 0.268 151 L C -1.479 175.477 176.870 0.142 0.000 0.975 151 L CA -0.986 53.978 54.840 0.207 0.000 0.848 151 L CB 1.298 43.544 42.059 0.312 0.000 1.225 151 L HN 0.658 nan 8.230 nan 0.000 0.410 152 L N 5.779 127.069 121.223 0.112 0.000 2.277 152 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 152 L C -0.339 176.598 176.870 0.111 0.000 1.028 152 L CA -0.696 54.198 54.840 0.090 0.000 0.835 152 L CB 1.552 43.645 42.059 0.057 0.000 1.215 152 L HN 0.231 nan 8.230 nan 0.000 0.425 153 V N 4.823 124.814 119.914 0.128 0.000 2.322 153 V HA 0.278 4.398 4.120 -0.000 0.000 0.258 153 V C 0.214 176.365 176.094 0.095 0.000 1.074 153 V CA -0.212 62.179 62.300 0.153 0.000 0.909 153 V CB 0.178 32.096 31.823 0.159 0.000 1.090 153 V HN 0.812 nan 8.190 nan 0.000 0.486 154 K N 3.093 123.544 120.400 0.085 0.000 2.533 154 K HA 0.693 5.013 4.320 -0.000 0.000 0.272 154 K C -0.987 175.640 176.600 0.045 0.000 0.985 154 K CA -0.982 55.336 56.287 0.050 0.000 0.876 154 K CB 2.698 35.219 32.500 0.036 0.000 1.452 154 K HN 0.337 nan 8.250 nan 0.000 0.439 155 E N 1.562 121.777 120.200 0.025 0.000 2.191 155 E HA 0.244 4.594 4.350 -0.000 0.000 0.278 155 E C -1.735 174.867 176.600 0.005 0.000 0.972 155 E CA -2.179 54.231 56.400 0.017 0.000 0.804 155 E CB 1.245 30.950 29.700 0.007 0.000 1.110 155 E HN 0.567 nan 8.360 nan 0.000 0.394 156 P HA 0.159 nan 4.420 nan 0.000 0.264 156 P C -0.404 176.886 177.300 -0.017 0.000 1.259 156 P CA 0.033 63.128 63.100 -0.008 0.000 0.841 156 P CB 0.547 32.232 31.700 -0.025 0.000 1.232 157 V N 0.790 120.692 119.914 -0.021 0.000 2.443 157 V HA 0.630 4.750 4.120 -0.000 0.000 0.293 157 V C 0.163 176.248 176.094 -0.015 0.000 1.021 157 V CA -1.300 60.972 62.300 -0.046 0.000 0.848 157 V CB 1.319 33.098 31.823 -0.074 0.000 0.998 157 V HN 0.147 nan 8.190 nan 0.000 0.424 158 A N 4.521 127.344 122.820 0.005 0.000 2.371 158 A HA 0.757 5.076 4.320 -0.000 0.000 0.257 158 A C -0.388 177.167 177.584 -0.049 0.000 1.089 158 A CA -0.304 51.753 52.037 0.033 0.000 0.794 158 A CB 0.931 20.020 19.000 0.148 0.000 1.029 158 A HN 0.738 nan 8.150 nan 0.000 0.488 159 V N 3.005 122.909 119.914 -0.018 0.000 2.444 159 V HA 0.334 4.454 4.120 -0.000 0.000 0.294 159 V C -0.824 175.262 176.094 -0.012 0.000 1.022 159 V CA -0.457 61.821 62.300 -0.036 0.000 0.850 159 V CB 1.386 33.204 31.823 -0.009 0.000 0.992 159 V HN 0.796 nan 8.190 nan 0.000 0.426 160 L N 6.050 127.240 121.223 -0.055 0.000 2.262 160 L HA 0.558 4.898 4.340 -0.000 0.000 0.288 160 L C -0.204 176.684 176.870 0.031 0.000 1.035 160 L CA 0.145 54.984 54.840 -0.003 0.000 0.820 160 L CB 0.827 42.836 42.059 -0.084 0.000 1.204 160 L HN 0.640 nan 8.230 nan 0.000 0.424 161 K N 4.427 124.878 120.400 0.085 0.000 2.244 161 K HA 0.888 5.208 4.320 -0.000 0.000 0.260 161 K C -1.419 175.256 176.600 0.125 0.000 0.951 161 K CA -0.472 55.864 56.287 0.081 0.000 0.826 161 K CB 1.427 33.967 32.500 0.065 0.000 1.108 161 K HN 0.787 nan 8.250 nan 0.000 0.433 162 A N 3.166 126.049 122.820 0.105 0.000 2.572 162 A HA 0.294 4.614 4.320 -0.000 0.000 0.295 162 A C -0.272 177.364 177.584 0.086 0.000 1.072 162 A CA -0.822 51.293 52.037 0.130 0.000 0.691 162 A CB 1.363 20.459 19.000 0.161 0.000 1.291 162 A HN 0.827 nan 8.150 nan 0.000 0.404 163 N N 0.410 119.168 118.700 0.095 0.000 2.166 163 N HA -0.057 4.682 4.740 -0.000 0.000 0.186 163 N C 0.260 175.799 175.510 0.048 0.000 1.019 163 N CA 1.296 54.389 53.050 0.072 0.000 0.856 163 N CB -0.085 38.453 38.487 0.085 0.000 0.993 163 N HN 0.587 nan 8.380 nan 0.000 0.426 164 R N -1.352 119.174 120.500 0.044 0.000 2.774 164 R HA 0.254 4.593 4.340 -0.000 0.000 0.272 164 R C 0.989 177.198 176.300 -0.151 0.000 1.000 164 R CA -0.707 55.354 56.100 -0.065 0.000 0.906 164 R CB 0.491 30.782 30.300 -0.014 0.000 1.227 164 R HN -0.272 nan 8.270 nan 0.000 0.468 165 V N 0.783 120.471 119.914 -0.375 0.000 2.357 165 V HA -0.297 3.822 4.120 -0.000 0.000 0.257 165 V C 1.508 177.386 176.094 -0.359 0.000 1.082 165 V CA 2.394 64.406 62.300 -0.480 0.000 1.078 165 V CB -0.339 30.994 31.823 -0.817 0.000 0.663 165 V HN 0.688 nan 8.190 nan 0.000 0.455 166 W N -0.336 121.009 121.300 0.075 0.000 2.379 166 W HA 0.045 4.705 4.660 -0.000 0.000 0.307 166 W C 2.518 179.109 176.519 0.121 0.000 1.200 166 W CA 0.770 58.173 57.345 0.096 0.000 1.297 166 W CB -1.173 28.354 29.460 0.112 0.000 1.140 166 W HN 0.250 nan 8.180 nan 0.000 0.507 167 G N 0.763 109.749 108.800 0.311 0.000 2.418 167 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.217 167 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.217 167 G C 1.702 176.665 174.900 0.105 0.000 1.158 167 G CA 1.549 46.830 45.100 0.301 0.000 0.771 167 G HN 0.314 nan 8.290 nan 0.000 0.545 168 A N 0.823 123.677 122.820 0.057 0.000 1.892 168 A HA -0.043 4.276 4.320 -0.000 0.000 0.218 168 A C 2.440 179.980 177.584 -0.073 0.000 1.188 168 A CA 1.524 53.552 52.037 -0.016 0.000 0.631 168 A CB -0.549 18.461 19.000 0.016 0.000 0.822 168 A HN 0.363 nan 8.150 nan 0.000 0.447 169 L N -1.101 120.121 121.223 -0.001 0.000 2.079 169 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 169 L C 2.886 179.712 176.870 -0.075 0.000 1.081 169 L CA 1.282 56.132 54.840 0.016 0.000 0.752 169 L CB -0.481 41.662 42.059 0.140 0.000 0.896 169 L HN 0.387 nan 8.230 nan 0.000 0.433 170 R N -0.223 120.216 120.500 -0.101 0.000 2.075 170 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 170 R C 2.281 178.224 176.300 -0.595 0.000 1.114 170 R CA 1.106 57.062 56.100 -0.240 0.000 0.972 170 R CB -1.123 29.132 30.300 -0.076 0.000 0.869 170 R HN 0.350 nan 8.270 nan 0.000 0.437 171 G N 2.657 110.883 108.800 -0.957 0.000 2.681 171 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.220 171 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.220 171 G C 1.610 176.239 174.900 -0.451 0.000 1.210 171 G CA 1.208 45.709 45.100 -0.999 0.000 0.783 171 G HN 0.193 nan 8.290 nan 0.000 0.609 172 L N 0.133 121.115 121.223 -0.402 0.000 2.034 172 L HA -0.211 4.129 4.340 -0.000 0.000 0.217 172 L C 2.825 179.347 176.870 -0.580 0.000 1.077 172 L CA 1.900 56.430 54.840 -0.517 0.000 0.769 172 L CB -0.495 41.101 42.059 -0.771 0.000 0.890 172 L HN 0.297 nan 8.230 nan 0.000 0.435 173 E N 0.030 119.927 120.200 -0.505 0.000 2.051 173 E HA -0.175 4.174 4.350 -0.000 0.000 0.192 173 E C 2.052 178.597 176.600 -0.092 0.000 0.991 173 E CA 2.138 58.431 56.400 -0.179 0.000 0.799 173 E CB -0.327 29.363 29.700 -0.017 0.000 0.748 173 E HN 0.349 nan 8.360 nan 0.000 0.449 174 T N 0.500 114.972 114.554 -0.136 0.000 2.652 174 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 174 T C 1.570 176.282 174.700 0.021 0.000 1.039 174 T CA 1.473 63.550 62.100 -0.038 0.000 1.153 174 T CB -0.713 68.177 68.868 0.037 0.000 0.863 174 T HN 0.244 nan 8.240 nan 0.000 0.428 175 F N 2.635 122.520 119.950 -0.109 0.000 2.065 175 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 175 F C 2.735 178.496 175.800 -0.064 0.000 1.112 175 F CA 1.956 59.914 58.000 -0.071 0.000 1.212 175 F CB -0.656 38.290 39.000 -0.089 0.000 0.975 175 F HN 0.245 nan 8.300 nan 0.000 0.476 176 S N -0.259 115.500 115.700 0.097 0.000 2.400 176 S HA -0.299 4.171 4.470 -0.000 0.000 0.232 176 S C 1.809 176.354 174.600 -0.092 0.000 1.025 176 S CA 1.494 59.714 58.200 0.034 0.000 0.993 176 S CB -0.955 62.390 63.200 0.242 0.000 0.808 176 S HN 0.677 nan 8.310 nan 0.000 0.478 177 Q N 0.724 120.480 119.800 -0.074 0.000 2.224 177 Q HA 0.082 4.422 4.340 -0.000 0.000 0.203 177 Q C 2.169 178.112 176.000 -0.095 0.000 0.970 177 Q CA 1.214 56.974 55.803 -0.073 0.000 0.865 177 Q CB -0.433 28.281 28.738 -0.039 0.000 0.922 177 Q HN 0.614 nan 8.270 nan 0.000 0.445 178 L N -0.028 121.091 121.223 -0.173 0.000 2.209 178 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 178 L C 0.769 177.595 176.870 -0.073 0.000 1.094 178 L CA -0.006 54.748 54.840 -0.144 0.000 0.790 178 L CB 0.156 42.084 42.059 -0.218 0.000 0.932 178 L HN -0.073 nan 8.230 nan 0.000 0.447 179 V N 1.099 120.864 119.914 -0.249 0.000 2.508 179 V HA 0.051 4.171 4.120 -0.000 0.000 0.281 179 V C -0.470 175.620 176.094 -0.007 0.000 1.041 179 V CA -0.211 61.960 62.300 -0.214 0.000 1.016 179 V CB -0.273 31.303 31.823 -0.412 0.000 0.984 179 V HN 0.213 nan 8.190 nan 0.000 0.478 180 Y N 1.920 122.171 120.300 -0.081 0.000 2.562 180 Y HA 0.730 5.279 4.550 -0.000 0.000 0.345 180 Y C -0.567 175.284 175.900 -0.081 0.000 1.045 180 Y CA -1.621 56.435 58.100 -0.074 0.000 1.028 180 Y CB 1.279 39.688 38.460 -0.084 0.000 1.297 180 Y HN 0.520 nan 8.280 nan 0.000 0.463 181 Q N 2.606 122.337 119.800 -0.115 0.000 2.259 181 Q HA 0.248 4.588 4.340 -0.000 0.000 0.249 181 Q C -0.559 175.394 176.000 -0.078 0.000 0.914 181 Q CA -0.840 54.786 55.803 -0.296 0.000 0.904 181 Q CB 1.278 29.749 28.738 -0.444 0.000 1.213 181 Q HN 0.802 nan 8.270 nan 0.000 0.428 182 D N -0.004 120.334 120.400 -0.102 0.000 2.376 182 D HA 0.011 4.650 4.640 -0.000 0.000 0.268 182 D C 0.392 176.669 176.300 -0.039 0.000 1.252 182 D CA -0.293 53.725 54.000 0.029 0.000 1.041 182 D CB 0.183 41.027 40.800 0.073 0.000 1.109 182 D HN 0.353 nan 8.370 nan 0.000 0.552 183 S N -1.738 113.928 115.700 -0.056 0.000 2.419 183 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 183 S C 1.338 175.699 174.600 -0.398 0.000 1.016 183 S CA 0.843 58.887 58.200 -0.262 0.000 0.974 183 S CB -0.605 62.332 63.200 -0.438 0.000 0.786 183 S HN 0.476 nan 8.310 nan 0.000 0.492 184 Y N 0.681 120.935 120.300 -0.076 0.000 2.458 184 Y HA 0.410 4.959 4.550 -0.000 0.000 0.256 184 Y C 1.842 177.669 175.900 -0.122 0.000 1.159 184 Y CA -0.045 58.004 58.100 -0.085 0.000 1.261 184 Y CB 0.260 38.673 38.460 -0.078 0.000 1.119 184 Y HN 0.336 nan 8.280 nan 0.000 0.524 185 G N -0.443 108.314 108.800 -0.071 0.000 2.201 185 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.212 185 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.212 185 G C 0.235 174.920 174.900 -0.359 0.000 0.994 185 G CA 0.018 44.995 45.100 -0.206 0.000 0.644 185 G HN 0.201 nan 8.290 nan 0.000 0.508 186 T N 2.250 116.662 114.554 -0.235 0.000 2.853 186 T HA 0.460 4.809 4.350 -0.000 0.000 0.298 186 T C 0.311 174.807 174.700 -0.340 0.000 0.978 186 T CA 0.115 62.060 62.100 -0.259 0.000 1.152 186 T CB 0.495 69.212 68.868 -0.251 0.000 0.914 186 T HN 0.193 nan 8.240 nan 0.000 0.539 187 F N 2.625 122.516 119.950 -0.098 0.000 2.484 187 F HA 0.355 4.881 4.527 -0.000 0.000 0.360 187 F C 1.389 177.105 175.800 -0.140 0.000 1.101 187 F CA -0.004 57.927 58.000 -0.115 0.000 1.251 187 F CB 0.536 39.547 39.000 0.018 0.000 1.132 187 F HN 0.453 nan 8.300 nan 0.000 0.570 188 T N 4.568 119.003 114.554 -0.199 0.000 2.894 188 T HA 0.678 5.028 4.350 -0.000 0.000 0.309 188 T C -1.350 173.057 174.700 -0.489 0.000 1.208 188 T CA -0.647 61.255 62.100 -0.331 0.000 1.016 188 T CB 2.107 70.624 68.868 -0.585 0.000 1.192 188 T HN 0.544 nan 8.240 nan 0.000 0.491 189 I N 1.646 122.080 120.570 -0.226 0.000 2.775 189 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 189 I C -1.574 174.554 176.117 0.017 0.000 1.287 189 I CA -0.810 60.445 61.300 -0.075 0.000 1.029 189 I CB 2.129 40.038 38.000 -0.152 0.000 1.282 189 I HN 0.508 nan 8.210 nan 0.000 0.426 190 N N 5.096 123.857 118.700 0.101 0.000 2.529 190 N HA 0.203 4.943 4.740 -0.000 0.000 0.278 190 N C -0.879 174.652 175.510 0.035 0.000 1.146 190 N CA -0.232 52.857 53.050 0.065 0.000 0.980 190 N CB 0.646 39.180 38.487 0.077 0.000 1.124 190 N HN 0.487 nan 8.380 nan 0.000 0.458 191 E N 0.499 120.713 120.200 0.024 0.000 2.442 191 E HA 0.174 4.524 4.350 -0.000 0.000 0.262 191 E C -0.482 176.139 176.600 0.035 0.000 1.004 191 E CA 0.432 56.850 56.400 0.030 0.000 0.928 191 E CB 0.286 29.997 29.700 0.019 0.000 0.937 191 E HN 0.709 nan 8.360 nan 0.000 0.446 192 S N 1.185 116.912 115.700 0.045 0.000 2.614 192 S HA 0.237 4.707 4.470 -0.000 0.000 0.280 192 S C -0.853 173.781 174.600 0.057 0.000 1.111 192 S CA -1.119 57.108 58.200 0.045 0.000 0.847 192 S CB 1.615 64.841 63.200 0.042 0.000 1.079 192 S HN 0.276 nan 8.310 nan 0.000 0.452 193 T N 2.216 116.797 114.554 0.046 0.000 2.779 193 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 193 T C -0.575 174.151 174.700 0.043 0.000 0.987 193 T CA -0.447 61.681 62.100 0.047 0.000 0.966 193 T CB 0.515 69.401 68.868 0.029 0.000 0.933 193 T HN 0.601 nan 8.240 nan 0.000 0.442 194 I N 4.071 124.676 120.570 0.058 0.000 2.418 194 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 194 I C -0.618 175.479 176.117 -0.032 0.000 1.008 194 I CA -0.796 60.529 61.300 0.040 0.000 1.104 194 I CB 1.625 39.691 38.000 0.109 0.000 1.264 194 I HN 0.458 nan 8.210 nan 0.000 0.438 195 I N 5.542 126.066 120.570 -0.078 0.000 2.362 195 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 195 I C -0.950 175.035 176.117 -0.219 0.000 0.994 195 I CA -0.301 60.905 61.300 -0.157 0.000 1.158 195 I CB 1.662 39.607 38.000 -0.092 0.000 1.315 195 I HN 0.456 nan 8.210 nan 0.000 0.451 196 D N 4.167 124.303 120.400 -0.440 0.000 2.732 196 D HA 0.690 5.329 4.640 -0.000 0.000 0.229 196 D C -1.210 174.968 176.300 -0.204 0.000 1.152 196 D CA -0.061 53.751 54.000 -0.314 0.000 0.854 196 D CB 2.232 42.808 40.800 -0.374 0.000 1.590 196 D HN 0.563 nan 8.370 nan 0.000 0.468 197 S N 1.398 117.023 115.700 -0.125 0.000 2.567 197 S HA 0.686 5.156 4.470 -0.000 0.000 0.270 197 S C -3.079 170.939 174.600 -0.970 0.000 1.152 197 S CA -1.220 56.782 58.200 -0.330 0.000 0.835 197 S CB 2.133 65.194 63.200 -0.231 0.000 1.115 197 S HN 0.228 nan 8.310 nan 0.000 0.459 198 P HA 0.255 nan 4.420 nan 0.000 0.276 198 P C 0.491 177.334 177.300 -0.761 0.000 1.230 198 P CA -0.390 61.776 63.100 -1.556 0.000 0.776 198 P CB 0.981 32.096 31.700 -0.976 0.000 0.888 199 R N 2.411 122.507 120.500 -0.673 0.000 2.091 199 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 199 R C -0.062 175.832 176.300 -0.676 0.000 1.136 199 R CA 1.394 57.115 56.100 -0.630 0.000 0.959 199 R CB -0.116 29.781 30.300 -0.672 0.000 0.856 199 R HN 0.373 nan 8.270 nan 0.000 0.437 200 F N -1.522 118.377 119.950 -0.084 0.000 2.593 200 F HA 0.270 4.797 4.527 -0.000 0.000 0.320 200 F C 1.141 176.943 175.800 0.003 0.000 1.060 200 F CA -0.854 57.164 58.000 0.030 0.000 0.940 200 F CB 2.232 41.325 39.000 0.155 0.000 1.268 200 F HN -0.092 nan 8.300 nan 0.000 0.475 201 S N -1.269 114.592 115.700 0.269 0.000 2.475 201 S HA 0.046 4.516 4.470 -0.000 0.000 0.224 201 S C 0.249 174.946 174.600 0.163 0.000 1.042 201 S CA 0.298 58.589 58.200 0.151 0.000 0.935 201 S CB -0.426 62.842 63.200 0.113 0.000 0.801 201 S HN 0.696 nan 8.310 nan 0.000 0.509 202 H N 1.826 120.945 119.070 0.082 0.000 2.661 202 H HA 0.529 5.085 4.556 -0.000 0.000 0.290 202 H C -0.672 174.705 175.328 0.080 0.000 1.082 202 H CA -0.723 55.344 56.048 0.031 0.000 1.234 202 H CB 0.281 30.001 29.762 -0.069 0.000 1.387 202 H HN 0.083 nan 8.280 nan 0.000 0.476 203 R N 4.384 124.947 120.500 0.106 0.000 2.407 203 R HA 0.346 4.686 4.340 -0.000 0.000 0.298 203 R C -0.542 175.930 176.300 0.288 0.000 1.166 203 R CA -0.678 55.539 56.100 0.195 0.000 1.006 203 R CB 1.713 32.077 30.300 0.107 0.000 1.145 203 R HN 0.656 nan 8.270 nan 0.000 0.538 204 G N 2.141 111.138 108.800 0.328 0.000 2.568 204 G HA2 0.655 4.615 3.960 -0.000 0.000 0.313 204 G HA3 0.655 4.615 3.960 -0.000 0.000 0.313 204 G C -0.780 174.208 174.900 0.146 0.000 1.227 204 G CA -0.447 44.794 45.100 0.236 0.000 0.979 204 G HN 0.235 nan 8.290 nan 0.000 0.486 205 I N 0.674 121.204 120.570 -0.066 0.000 2.466 205 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 205 I C -0.562 175.418 176.117 -0.228 0.000 1.026 205 I CA -0.665 60.467 61.300 -0.280 0.000 1.078 205 I CB 1.528 39.263 38.000 -0.442 0.000 1.249 205 I HN 0.388 nan 8.210 nan 0.000 0.429 206 L N 8.153 129.161 121.223 -0.360 0.000 2.289 206 L HA 0.663 5.002 4.340 -0.000 0.000 0.285 206 L C -0.605 175.936 176.870 -0.548 0.000 1.049 206 L CA -0.424 54.093 54.840 -0.538 0.000 0.804 206 L CB 1.011 42.520 42.059 -0.918 0.000 1.195 206 L HN 0.587 nan 8.230 nan 0.000 0.428 207 I N 0.987 121.311 120.570 -0.411 0.000 2.646 207 I HA 0.560 4.730 4.170 -0.000 0.000 0.299 207 I C -1.260 174.727 176.117 -0.216 0.000 1.036 207 I CA -0.733 60.368 61.300 -0.332 0.000 1.074 207 I CB 1.964 39.797 38.000 -0.278 0.000 1.258 207 I HN 0.449 nan 8.210 nan 0.000 0.430 208 D N 3.638 123.945 120.400 -0.156 0.000 2.414 208 D HA 0.260 4.900 4.640 -0.000 0.000 0.232 208 D C 0.413 176.805 176.300 0.153 0.000 1.070 208 D CA -0.391 53.614 54.000 0.008 0.000 0.839 208 D CB 1.789 42.576 40.800 -0.022 0.000 1.079 208 D HN 0.780 nan 8.370 nan 0.000 0.521 209 T N -0.094 114.621 114.554 0.268 0.000 3.134 209 T HA 0.124 4.474 4.350 -0.000 0.000 0.260 209 T C 1.187 176.102 174.700 0.359 0.000 1.027 209 T CA -0.070 62.239 62.100 0.349 0.000 0.913 209 T CB 0.302 69.508 68.868 0.564 0.000 1.046 209 T HN 0.145 nan 8.240 nan 0.000 0.553 210 S N 0.442 116.307 115.700 0.276 0.000 2.566 210 S HA 0.209 4.679 4.470 -0.000 0.000 0.234 210 S C 2.004 176.731 174.600 0.211 0.000 1.075 210 S CA -0.155 58.167 58.200 0.203 0.000 0.926 210 S CB 0.004 63.295 63.200 0.152 0.000 0.811 210 S HN 0.300 nan 8.310 nan 0.000 0.518 211 R N 0.477 121.095 120.500 0.197 0.000 2.090 211 R HA 0.267 4.607 4.340 -0.000 0.000 0.228 211 R C 0.051 176.286 176.300 -0.108 0.000 1.110 211 R CA 1.140 57.292 56.100 0.087 0.000 0.973 211 R CB -0.302 30.049 30.300 0.084 0.000 0.869 211 R HN 0.487 nan 8.270 nan 0.000 0.440 212 H N -2.578 116.634 119.070 0.237 0.000 2.690 212 H HA 0.256 4.812 4.556 -0.000 0.000 0.368 212 H C -1.473 174.069 175.328 0.357 0.000 1.150 212 H CA -0.989 55.206 56.048 0.245 0.000 1.174 212 H CB 1.367 31.200 29.762 0.119 0.000 1.684 212 H HN -0.009 nan 8.280 nan 0.000 0.538 213 Y N 2.589 123.122 120.300 0.388 0.000 2.319 213 Y HA 0.342 4.892 4.550 -0.000 0.000 0.328 213 Y C -1.082 174.999 175.900 0.302 0.000 1.133 213 Y CA -0.468 57.852 58.100 0.367 0.000 1.265 213 Y CB 0.439 39.136 38.460 0.396 0.000 1.218 213 Y HN 0.437 nan 8.280 nan 0.000 0.508 214 L N 9.174 130.243 121.223 -0.258 0.000 2.296 214 L HA 0.436 4.776 4.340 -0.000 0.000 0.286 214 L C -2.242 174.344 176.870 -0.472 0.000 1.023 214 L CA -2.333 52.379 54.840 -0.213 0.000 0.812 214 L CB 1.508 43.511 42.059 -0.094 0.000 1.223 214 L HN 0.570 nan 8.230 nan 0.000 0.421 215 P HA 0.023 nan 4.420 nan 0.000 0.271 215 P C 1.182 178.466 177.300 -0.027 0.000 1.220 215 P CA -0.184 62.903 63.100 -0.023 0.000 0.768 215 P CB 1.398 33.145 31.700 0.079 0.000 0.848 216 V N 4.156 124.108 119.914 0.064 0.000 2.251 216 V HA -0.354 3.766 4.120 -0.000 0.000 0.259 216 V C 2.613 178.635 176.094 -0.119 0.000 1.078 216 V CA 2.797 65.092 62.300 -0.007 0.000 1.072 216 V CB -1.221 30.641 31.823 0.065 0.000 0.681 216 V HN 0.694 nan 8.190 nan 0.000 0.454 217 K N -0.926 119.422 120.400 -0.086 0.000 2.163 217 K HA -0.280 4.040 4.320 -0.000 0.000 0.210 217 K C 1.924 178.451 176.600 -0.122 0.000 1.048 217 K CA 2.508 58.731 56.287 -0.107 0.000 0.928 217 K CB -0.330 32.139 32.500 -0.052 0.000 0.716 217 K HN 0.564 nan 8.250 nan 0.000 0.459 218 I N -0.173 120.335 120.570 -0.104 0.000 2.852 218 I HA -0.088 4.082 4.170 -0.000 0.000 0.264 218 I C 1.549 177.579 176.117 -0.145 0.000 1.179 218 I CA 0.466 61.707 61.300 -0.098 0.000 1.480 218 I CB 0.180 38.143 38.000 -0.062 0.000 1.111 218 I HN 0.140 nan 8.210 nan 0.000 0.441 219 I N 0.447 120.891 120.570 -0.210 0.000 2.286 219 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 219 I C 2.164 178.117 176.117 -0.273 0.000 1.115 219 I CA 1.410 62.530 61.300 -0.300 0.000 1.392 219 I CB -0.285 37.439 38.000 -0.461 0.000 1.065 219 I HN 0.203 nan 8.210 nan 0.000 0.418 220 L N 0.128 121.159 121.223 -0.320 0.000 2.072 220 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 220 L C 2.449 179.209 176.870 -0.183 0.000 1.079 220 L CA 1.329 55.901 54.840 -0.446 0.000 0.752 220 L CB -0.686 40.859 42.059 -0.857 0.000 0.906 220 L HN 0.153 nan 8.230 nan 0.000 0.436 221 K N -0.259 120.057 120.400 -0.139 0.000 2.147 221 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 221 K C 2.070 178.610 176.600 -0.100 0.000 1.049 221 K CA 1.697 57.932 56.287 -0.086 0.000 0.936 221 K CB -0.299 32.166 32.500 -0.059 0.000 0.722 221 K HN 0.295 nan 8.250 nan 0.000 0.446 222 T N 1.958 116.471 114.554 -0.068 0.000 2.777 222 T HA -0.067 4.282 4.350 -0.000 0.000 0.266 222 T C 1.859 176.533 174.700 -0.044 0.000 1.040 222 T CA 0.854 62.954 62.100 -0.000 0.000 1.141 222 T CB -0.154 68.702 68.868 -0.020 0.000 0.868 222 T HN 0.107 nan 8.240 nan 0.000 0.444 223 L N 1.018 122.212 121.223 -0.048 0.000 2.079 223 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 223 L C 2.489 179.296 176.870 -0.106 0.000 1.081 223 L CA 1.199 56.041 54.840 0.002 0.000 0.752 223 L CB -0.560 41.595 42.059 0.160 0.000 0.896 223 L HN 0.200 nan 8.230 nan 0.000 0.433 224 D N -0.016 120.271 120.400 -0.188 0.000 2.117 224 D HA -0.153 4.486 4.640 -0.000 0.000 0.197 224 D C 2.196 177.805 176.300 -1.152 0.000 0.987 224 D CA 1.522 55.153 54.000 -0.615 0.000 0.829 224 D CB 0.052 40.545 40.800 -0.511 0.000 0.961 224 D HN 0.339 nan 8.370 nan 0.000 0.460 225 A N 0.482 122.832 122.820 -0.784 0.000 1.930 225 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 225 A C 2.274 179.464 177.584 -0.657 0.000 1.175 225 A CA 0.995 52.467 52.037 -0.941 0.000 0.627 225 A CB -0.447 17.733 19.000 -1.367 0.000 0.815 225 A HN 0.121 nan 8.150 nan 0.000 0.443 226 M N -0.433 119.016 119.600 -0.252 0.000 2.065 226 M HA -0.181 4.299 4.480 -0.000 0.000 0.259 226 M C 2.591 178.962 176.300 0.118 0.000 1.069 226 M CA 1.556 56.919 55.300 0.105 0.000 1.110 226 M CB -0.529 32.135 32.600 0.107 0.000 1.328 226 M HN 0.480 nan 8.290 nan 0.000 0.405 227 A N 0.848 123.633 122.820 -0.059 0.000 1.870 227 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 227 A C 1.807 179.474 177.584 0.139 0.000 1.224 227 A CA 2.154 54.191 52.037 -0.000 0.000 0.650 227 A CB -1.366 17.561 19.000 -0.123 0.000 0.836 227 A HN 0.472 nan 8.150 nan 0.000 0.454 228 F N 0.328 120.266 119.950 -0.020 0.000 2.225 228 F HA -0.171 4.356 4.527 -0.000 0.000 0.302 228 F C 2.004 177.851 175.800 0.078 0.000 1.068 228 F CA 1.093 59.075 58.000 -0.030 0.000 1.327 228 F CB -0.897 37.990 39.000 -0.190 0.000 1.043 228 F HN 0.323 nan 8.300 nan 0.000 0.506 229 N N 0.106 118.990 118.700 0.306 0.000 2.230 229 N HA -0.012 4.728 4.740 -0.000 0.000 0.202 229 N C 0.152 175.757 175.510 0.159 0.000 1.119 229 N CA 0.065 53.330 53.050 0.358 0.000 0.851 229 N CB 0.228 39.123 38.487 0.680 0.000 0.990 229 N HN 0.234 nan 8.380 nan 0.000 0.497 230 K N 0.297 120.747 120.400 0.083 0.000 3.016 230 K HA -0.192 4.128 4.320 -0.000 0.000 0.262 230 K C -0.599 176.063 176.600 0.103 0.000 1.043 230 K CA 0.634 56.912 56.287 -0.014 0.000 0.761 230 K CB -1.970 30.267 32.500 -0.439 0.000 1.230 230 K HN 0.135 nan 8.250 nan 0.000 0.485 231 F N 1.678 121.723 119.950 0.158 0.000 2.410 231 F HA 0.086 4.613 4.527 -0.000 0.000 0.334 231 F C 1.653 177.521 175.800 0.114 0.000 1.134 231 F CA 0.126 58.220 58.000 0.158 0.000 1.227 231 F CB 0.492 39.586 39.000 0.157 0.000 1.194 231 F HN 0.184 nan 8.300 nan 0.000 0.571 232 N N -0.323 118.535 118.700 0.263 0.000 2.232 232 N HA 0.162 4.902 4.740 -0.000 0.000 0.240 232 N C -1.407 174.117 175.510 0.024 0.000 1.307 232 N CA 0.141 53.267 53.050 0.127 0.000 0.859 232 N CB 0.279 38.826 38.487 0.100 0.000 1.260 232 N HN 0.193 nan 8.380 nan 0.000 0.501 233 V N 1.455 121.382 119.914 0.021 0.000 2.569 233 V HA 0.407 4.526 4.120 -0.000 0.000 0.301 233 V C -1.257 174.834 176.094 -0.006 0.000 1.044 233 V CA -0.907 61.348 62.300 -0.076 0.000 0.874 233 V CB 2.249 33.859 31.823 -0.355 0.000 1.002 233 V HN 0.212 nan 8.190 nan 0.000 0.424 234 L N 5.028 126.257 121.223 0.009 0.000 2.264 234 L HA 0.512 4.851 4.340 -0.000 0.000 0.287 234 L C -0.053 176.863 176.870 0.078 0.000 1.039 234 L CA 0.113 54.956 54.840 0.004 0.000 0.829 234 L CB 0.639 42.672 42.059 -0.043 0.000 1.211 234 L HN 0.787 nan 8.230 nan 0.000 0.427 235 H N 5.348 124.387 119.070 -0.052 0.000 2.911 235 H HA 0.110 4.666 4.556 -0.000 0.000 0.273 235 H C -1.216 174.101 175.328 -0.018 0.000 1.157 235 H CA -0.698 55.329 56.048 -0.035 0.000 1.402 235 H CB 0.422 30.151 29.762 -0.054 0.000 1.463 235 H HN 0.760 nan 8.280 nan 0.000 0.475 236 W N 7.489 128.809 121.300 0.034 0.000 2.228 236 W HA 0.117 4.777 4.660 -0.001 0.000 0.364 236 W C -0.740 175.688 176.519 -0.152 0.000 0.917 236 W CA -1.220 56.059 57.345 -0.110 0.000 1.513 236 W CB -0.928 28.441 29.460 -0.151 0.000 1.494 236 W HN 0.700 nan 8.180 nan 0.000 0.346 237 H N 5.090 124.200 119.070 0.066 0.000 3.330 237 H HA 0.046 4.602 4.556 -0.000 0.000 0.260 237 H C 1.447 176.703 175.328 -0.121 0.000 1.439 237 H CA 0.588 56.572 56.048 -0.106 0.000 1.540 237 H CB 0.141 29.783 29.762 -0.200 0.000 1.698 237 H HN 0.592 nan 8.280 nan 0.000 0.516 238 I N 4.062 124.310 120.570 -0.536 0.000 2.584 238 I HA -0.034 4.136 4.170 -0.000 0.000 0.255 238 I C -0.125 175.754 176.117 -0.396 0.000 1.145 238 I CA 0.482 61.402 61.300 -0.634 0.000 1.462 238 I CB 0.417 37.593 38.000 -1.374 0.000 1.102 238 I HN 0.401 nan 8.210 nan 0.000 0.433 239 V N -1.935 117.662 119.914 -0.528 0.000 2.960 239 V HA 0.653 4.772 4.120 -0.000 0.000 0.315 239 V C -0.801 175.247 176.094 -0.077 0.000 1.087 239 V CA -0.681 61.400 62.300 -0.366 0.000 0.982 239 V CB 1.858 33.232 31.823 -0.750 0.000 1.039 239 V HN 0.167 nan 8.190 nan 0.000 0.437 240 D N -0.320 120.158 120.400 0.130 0.000 3.213 240 D HA 0.139 4.779 4.640 -0.000 0.000 0.357 240 D C -0.048 176.423 176.300 0.284 0.000 1.446 240 D CA -0.081 54.088 54.000 0.281 0.000 0.893 240 D CB 1.809 42.800 40.800 0.317 0.000 1.466 240 D HN 0.573 nan 8.370 nan 0.000 0.541 241 D N -0.174 120.381 120.400 0.258 0.000 2.123 241 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 241 D C 1.494 177.856 176.300 0.104 0.000 0.992 241 D CA 1.551 55.655 54.000 0.174 0.000 0.833 241 D CB 0.200 41.074 40.800 0.122 0.000 0.954 241 D HN 0.224 nan 8.370 nan 0.000 0.455 242 Q N -0.172 119.666 119.800 0.062 0.000 2.389 242 Q HA 0.049 4.388 4.340 -0.000 0.000 0.204 242 Q C 0.211 176.084 176.000 -0.212 0.000 0.944 242 Q CA 0.055 55.848 55.803 -0.016 0.000 0.908 242 Q CB 0.516 29.278 28.738 0.040 0.000 1.002 242 Q HN 0.206 nan 8.270 nan 0.000 0.493 243 S N -1.801 113.783 115.700 -0.193 0.000 2.680 243 S HA 0.400 4.870 4.470 -0.000 0.000 0.284 243 S C -1.791 172.768 174.600 -0.069 0.000 1.055 243 S CA -0.999 56.990 58.200 -0.351 0.000 0.849 243 S CB -0.050 62.501 63.200 -1.082 0.000 1.068 243 S HN 0.067 nan 8.310 nan 0.000 0.453 244 F N 3.869 123.719 119.950 -0.166 0.000 2.564 244 F HA 0.573 5.100 4.527 -0.000 0.000 0.361 244 F C -2.096 173.700 175.800 -0.007 0.000 1.161 244 F CA -2.009 55.941 58.000 -0.084 0.000 1.198 244 F CB 2.099 41.008 39.000 -0.151 0.000 1.424 244 F HN 0.465 nan 8.300 nan 0.000 0.517 245 P HA -0.128 nan 4.420 nan 0.000 0.231 245 P C 0.211 177.686 177.300 0.291 0.000 1.168 245 P CA 0.607 63.830 63.100 0.204 0.000 0.779 245 P CB -0.167 31.724 31.700 0.317 0.000 0.844 246 Y N 2.713 123.075 120.300 0.104 0.000 2.677 246 Y HA 0.041 4.590 4.550 -0.000 0.000 0.335 246 Y C 0.726 176.853 175.900 0.380 0.000 1.162 246 Y CA -0.217 58.000 58.100 0.194 0.000 1.483 246 Y CB -0.166 38.321 38.460 0.045 0.000 1.209 246 Y HN -0.057 nan 8.280 nan 0.000 0.528 247 Q N 5.374 124.881 119.800 -0.488 0.000 2.337 247 Q HA 0.250 4.590 4.340 -0.000 0.000 0.255 247 Q C -0.708 174.903 176.000 -0.649 0.000 0.997 247 Q CA -0.388 55.207 55.803 -0.347 0.000 0.925 247 Q CB 0.671 29.312 28.738 -0.162 0.000 1.212 247 Q HN 0.727 nan 8.270 nan 0.000 0.436 248 S N 4.003 119.567 115.700 -0.227 0.000 2.499 248 S HA 0.301 4.770 4.470 -0.000 0.000 0.279 248 S C 0.941 175.529 174.600 -0.019 0.000 1.219 248 S CA -0.559 57.636 58.200 -0.009 0.000 1.062 248 S CB 0.620 64.072 63.200 0.420 0.000 0.978 248 S HN 0.790 nan 8.310 nan 0.000 0.489 249 I N 3.580 124.118 120.570 -0.052 0.000 2.333 249 I HA -0.078 4.092 4.170 -0.000 0.000 0.246 249 I C 2.646 178.697 176.117 -0.110 0.000 1.106 249 I CA 1.314 62.569 61.300 -0.074 0.000 1.411 249 I CB -0.406 37.548 38.000 -0.076 0.000 1.082 249 I HN 0.834 nan 8.210 nan 0.000 0.420 250 T N -1.479 112.970 114.554 -0.176 0.000 3.023 250 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 250 T C 0.482 174.787 174.700 -0.659 0.000 1.093 250 T CA 0.709 62.553 62.100 -0.426 0.000 1.129 250 T CB -0.293 68.251 68.868 -0.539 0.000 0.899 250 T HN 0.095 nan 8.240 nan 0.000 0.491 251 F N 1.245 121.247 119.950 0.087 0.000 2.660 251 F HA 0.453 4.980 4.527 -0.000 0.000 0.352 251 F C -2.256 173.555 175.800 0.019 0.000 1.257 251 F CA -2.768 55.286 58.000 0.090 0.000 1.200 251 F CB 1.752 40.873 39.000 0.201 0.000 1.473 251 F HN -0.088 nan 8.300 nan 0.000 0.561 252 P HA -0.163 nan 4.420 nan 0.000 0.219 252 P C 1.375 178.685 177.300 0.015 0.000 1.146 252 P CA 1.325 64.447 63.100 0.037 0.000 0.808 252 P CB 0.373 32.078 31.700 0.007 0.000 0.779 253 E N -0.676 119.541 120.200 0.028 0.000 2.268 253 E HA -0.071 4.278 4.350 -0.000 0.000 0.195 253 E C 2.051 178.571 176.600 -0.133 0.000 0.995 253 E CA 0.564 56.941 56.400 -0.039 0.000 0.836 253 E CB -0.838 28.843 29.700 -0.032 0.000 0.763 253 E HN 0.331 nan 8.360 nan 0.000 0.491 254 L N 1.062 122.171 121.223 -0.190 0.000 1.990 254 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 254 L C 2.589 179.196 176.870 -0.439 0.000 1.072 254 L CA 2.032 56.540 54.840 -0.552 0.000 0.755 254 L CB -0.616 40.945 42.059 -0.830 0.000 0.889 254 L HN 0.196 nan 8.230 nan 0.000 0.432 255 S N -1.469 114.149 115.700 -0.137 0.000 2.421 255 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 255 S C 1.747 176.339 174.600 -0.014 0.000 1.035 255 S CA 0.398 58.619 58.200 0.034 0.000 0.953 255 S CB -0.382 62.897 63.200 0.131 0.000 0.810 255 S HN 0.303 nan 8.310 nan 0.000 0.497 256 N N 2.384 121.063 118.700 -0.035 0.000 2.060 256 N HA -0.078 4.662 4.740 -0.000 0.000 0.195 256 N C 1.482 176.967 175.510 -0.042 0.000 1.028 256 N CA 1.641 54.672 53.050 -0.032 0.000 0.861 256 N CB -0.367 38.102 38.487 -0.031 0.000 1.029 256 N HN 0.402 nan 8.380 nan 0.000 0.428 257 K N -0.982 119.375 120.400 -0.071 0.000 2.356 257 K HA 0.238 4.558 4.320 -0.000 0.000 0.195 257 K C 1.619 178.171 176.600 -0.080 0.000 1.037 257 K CA 0.428 56.669 56.287 -0.077 0.000 1.014 257 K CB 0.142 32.582 32.500 -0.100 0.000 0.815 257 K HN 0.237 nan 8.250 nan 0.000 0.507 258 G N -0.352 108.396 108.800 -0.086 0.000 2.784 258 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.208 258 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.208 258 G C 0.339 175.227 174.900 -0.020 0.000 1.120 258 G CA 0.110 45.178 45.100 -0.052 0.000 0.774 258 G HN 0.309 nan 8.290 nan 0.000 0.528 259 S N -0.589 115.111 115.700 -0.001 0.000 2.587 259 S HA 0.158 4.627 4.470 -0.000 0.000 0.260 259 S C 1.034 175.570 174.600 -0.107 0.000 1.353 259 S CA -0.203 57.975 58.200 -0.037 0.000 0.995 259 S CB 0.488 63.696 63.200 0.013 0.000 0.912 259 S HN 0.156 nan 8.310 nan 0.000 0.568 260 Y N 1.000 121.248 120.300 -0.088 0.000 2.263 260 Y HA 0.135 4.685 4.550 -0.000 0.000 0.292 260 Y C 1.746 177.539 175.900 -0.179 0.000 1.130 260 Y CA 1.129 59.109 58.100 -0.200 0.000 1.179 260 Y CB -0.359 37.831 38.460 -0.451 0.000 0.998 260 Y HN 0.989 nan 8.280 nan 0.000 0.532 261 S N -2.736 112.999 115.700 0.058 0.000 2.636 261 S HA 0.204 4.674 4.470 -0.000 0.000 0.266 261 S C -0.200 174.447 174.600 0.079 0.000 1.147 261 S CA -0.743 57.509 58.200 0.087 0.000 0.815 261 S CB 0.200 63.492 63.200 0.155 0.000 1.119 261 S HN -0.136 nan 8.310 nan 0.000 0.470 262 L N 2.126 123.374 121.223 0.040 0.000 2.362 262 L HA 0.169 4.509 4.340 -0.000 0.000 0.219 262 L C 2.191 179.033 176.870 -0.047 0.000 1.134 262 L CA 2.152 56.989 54.840 -0.005 0.000 0.807 262 L CB -1.018 41.036 42.059 -0.008 0.000 0.927 262 L HN 0.916 nan 8.230 nan 0.000 0.447 263 S N -2.785 112.885 115.700 -0.050 0.000 2.573 263 S HA 0.158 4.628 4.470 -0.000 0.000 0.244 263 S C 0.115 174.367 174.600 -0.580 0.000 0.984 263 S CA -0.361 57.704 58.200 -0.225 0.000 1.001 263 S CB -0.636 62.436 63.200 -0.213 0.000 0.788 263 S HN 0.454 nan 8.310 nan 0.000 0.456 264 H N 0.077 118.823 119.070 -0.541 0.000 2.511 264 H HA 0.619 5.175 4.556 -0.000 0.000 0.228 264 H C -0.797 174.006 175.328 -0.876 0.000 1.424 264 H CA -0.314 54.989 56.048 -1.243 0.000 1.321 264 H CB 0.601 29.940 29.762 -0.705 0.000 1.720 264 H HN 0.190 nan 8.280 nan 0.000 0.512 265 V N 0.561 120.174 119.914 -0.501 0.000 3.102 265 V HA 0.359 4.479 4.120 -0.000 0.000 0.312 265 V C -1.071 174.949 176.094 -0.124 0.000 1.135 265 V CA -0.967 61.236 62.300 -0.161 0.000 1.022 265 V CB 2.271 34.053 31.823 -0.068 0.000 1.056 265 V HN 0.317 nan 8.190 nan 0.000 0.436 266 Y N 0.971 121.433 120.300 0.270 0.000 2.388 266 Y HA 0.479 5.029 4.550 -0.000 0.000 0.328 266 Y C 0.903 176.857 175.900 0.089 0.000 0.963 266 Y CA -0.810 57.441 58.100 0.251 0.000 1.240 266 Y CB 1.472 40.138 38.460 0.344 0.000 1.118 266 Y HN 0.759 nan 8.280 nan 0.000 0.484 267 T N 0.164 114.831 114.554 0.188 0.000 2.802 267 T HA 0.114 4.463 4.350 -0.000 0.000 0.305 267 T C -1.818 172.925 174.700 0.071 0.000 1.053 267 T CA -1.551 60.594 62.100 0.076 0.000 1.058 267 T CB 1.046 69.948 68.868 0.057 0.000 0.988 267 T HN 0.284 nan 8.240 nan 0.000 0.539 268 P HA -0.077 nan 4.420 nan 0.000 0.218 268 P C 1.257 178.574 177.300 0.028 0.000 1.146 268 P CA 1.042 64.139 63.100 -0.006 0.000 0.813 268 P CB -0.040 31.644 31.700 -0.027 0.000 0.778 269 N N -1.173 117.555 118.700 0.047 0.000 2.207 269 N HA -0.109 4.630 4.740 -0.000 0.000 0.182 269 N C 1.383 176.946 175.510 0.088 0.000 1.020 269 N CA 1.000 54.084 53.050 0.056 0.000 0.858 269 N CB -0.382 38.133 38.487 0.048 0.000 0.991 269 N HN -0.079 nan 8.380 nan 0.000 0.427 270 D N -0.023 120.455 120.400 0.131 0.000 2.127 270 D HA -0.167 4.473 4.640 -0.000 0.000 0.190 270 D C 1.936 178.348 176.300 0.187 0.000 1.000 270 D CA 1.259 55.372 54.000 0.188 0.000 0.839 270 D CB -0.594 40.412 40.800 0.342 0.000 0.955 270 D HN 0.096 nan 8.370 nan 0.000 0.446 271 V N 0.920 120.958 119.914 0.208 0.000 2.469 271 V HA -0.225 3.895 4.120 -0.000 0.000 0.251 271 V C 2.527 178.672 176.094 0.085 0.000 1.064 271 V CA 1.485 63.902 62.300 0.194 0.000 1.066 271 V CB -0.439 31.433 31.823 0.082 0.000 0.667 271 V HN 0.132 nan 8.190 nan 0.000 0.461 272 R N -1.009 119.525 120.500 0.055 0.000 2.090 272 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 272 R C 2.319 178.677 176.300 0.097 0.000 1.110 272 R CA 1.519 57.650 56.100 0.052 0.000 0.973 272 R CB -0.221 30.106 30.300 0.044 0.000 0.869 272 R HN 0.459 nan 8.270 nan 0.000 0.440 273 M N 0.029 119.686 119.600 0.095 0.000 2.132 273 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 273 M C 1.900 178.263 176.300 0.105 0.000 1.065 273 M CA 1.379 56.736 55.300 0.096 0.000 1.122 273 M CB 0.240 32.877 32.600 0.060 0.000 1.365 273 M HN -0.022 nan 8.290 nan 0.000 0.411 274 V N 0.574 120.531 119.914 0.073 0.000 2.307 274 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 274 V C 2.194 178.369 176.094 0.135 0.000 1.045 274 V CA 1.810 64.125 62.300 0.025 0.000 1.024 274 V CB -0.639 31.127 31.823 -0.095 0.000 0.651 274 V HN 0.485 nan 8.190 nan 0.000 0.449 275 I N -0.355 120.319 120.570 0.173 0.000 2.163 275 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 275 I C 2.728 179.022 176.117 0.294 0.000 1.085 275 I CA 1.525 62.956 61.300 0.219 0.000 1.347 275 I CB -0.382 37.707 38.000 0.147 0.000 1.044 275 I HN 0.301 nan 8.210 nan 0.000 0.408 276 E N 0.167 120.526 120.200 0.264 0.000 2.106 276 E HA -0.230 4.119 4.350 -0.000 0.000 0.192 276 E C 2.049 178.780 176.600 0.219 0.000 0.984 276 E CA 1.263 57.811 56.400 0.247 0.000 0.806 276 E CB -0.240 29.572 29.700 0.186 0.000 0.750 276 E HN 0.502 nan 8.360 nan 0.000 0.458 277 Y N 0.814 121.163 120.300 0.082 0.000 2.224 277 Y HA -0.210 4.339 4.550 -0.000 0.000 0.289 277 Y C 2.161 178.099 175.900 0.063 0.000 1.146 277 Y CA 1.745 59.876 58.100 0.051 0.000 1.182 277 Y CB -0.211 38.258 38.460 0.015 0.000 0.983 277 Y HN 0.062 nan 8.280 nan 0.000 0.524 278 A N 0.262 123.232 122.820 0.251 0.000 1.873 278 A HA -0.184 4.135 4.320 -0.000 0.000 0.215 278 A C 2.347 180.027 177.584 0.159 0.000 1.186 278 A CA 1.627 53.769 52.037 0.175 0.000 0.616 278 A CB -0.766 18.334 19.000 0.168 0.000 0.823 278 A HN 0.482 nan 8.150 nan 0.000 0.442 279 R N -0.275 120.355 120.500 0.217 0.000 2.091 279 R HA -0.094 4.245 4.340 -0.000 0.000 0.238 279 R C 1.764 178.183 176.300 0.198 0.000 1.136 279 R CA 1.585 57.822 56.100 0.228 0.000 0.959 279 R CB -0.447 29.970 30.300 0.195 0.000 0.856 279 R HN 0.542 nan 8.270 nan 0.000 0.437 280 L N -0.023 121.255 121.223 0.092 0.000 2.549 280 L HA -0.100 4.240 4.340 -0.000 0.000 0.230 280 L C 1.510 178.405 176.870 0.042 0.000 1.162 280 L CA 1.031 55.888 54.840 0.027 0.000 0.834 280 L CB -0.083 41.930 42.059 -0.077 0.000 0.947 280 L HN 0.162 nan 8.230 nan 0.000 0.452 281 R N -0.813 119.733 120.500 0.077 0.000 2.596 281 R HA 0.206 4.546 4.340 -0.000 0.000 0.369 281 R C 1.001 177.416 176.300 0.192 0.000 1.042 281 R CA 0.388 56.547 56.100 0.098 0.000 1.120 281 R CB 0.908 31.210 30.300 0.003 0.000 1.353 281 R HN 0.203 nan 8.270 nan 0.000 0.564 282 G N 1.765 110.744 108.800 0.298 0.000 2.249 282 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.273 282 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.273 282 G C 0.029 174.968 174.900 0.065 0.000 1.036 282 G CA 0.266 45.525 45.100 0.265 0.000 0.824 282 G HN 0.279 nan 8.290 nan 0.000 0.504 283 I N -0.236 120.383 120.570 0.082 0.000 2.404 283 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 283 I C 0.857 177.011 176.117 0.061 0.000 0.992 283 I CA -1.029 60.308 61.300 0.063 0.000 1.149 283 I CB 1.414 39.465 38.000 0.085 0.000 1.315 283 I HN 0.012 nan 8.210 nan 0.000 0.446 284 R N 4.319 124.832 120.500 0.022 0.000 2.390 284 R HA 0.441 4.781 4.340 -0.000 0.000 0.291 284 R C -0.935 175.410 176.300 0.075 0.000 1.070 284 R CA -0.564 55.561 56.100 0.041 0.000 1.014 284 R CB 1.185 31.477 30.300 -0.015 0.000 1.007 284 R HN 0.346 nan 8.270 nan 0.000 0.466 285 V N 5.172 125.163 119.914 0.128 0.000 2.318 285 V HA 0.148 4.268 4.120 -0.000 0.000 0.271 285 V C -0.451 175.729 176.094 0.144 0.000 1.030 285 V CA -0.663 61.749 62.300 0.188 0.000 0.844 285 V CB 0.920 32.947 31.823 0.340 0.000 1.015 285 V HN 0.460 nan 8.190 nan 0.000 0.460 286 L N 9.523 130.784 121.223 0.063 0.000 2.259 286 L HA 0.644 4.984 4.340 -0.000 0.000 0.288 286 L C -2.294 174.490 176.870 -0.144 0.000 1.051 286 L CA -1.617 53.201 54.840 -0.037 0.000 0.824 286 L CB 1.220 43.240 42.059 -0.065 0.000 1.206 286 L HN 0.355 nan 8.230 nan 0.000 0.429 287 P HA 0.222 nan 4.420 nan 0.000 0.284 287 P C -1.358 175.722 177.300 -0.368 0.000 1.253 287 P CA -0.386 62.330 63.100 -0.641 0.000 0.800 287 P CB 1.208 32.083 31.700 -1.376 0.000 0.961 288 E N 2.307 122.245 120.200 -0.437 0.000 2.158 288 E HA 0.397 4.747 4.350 -0.000 0.000 0.271 288 E C -1.510 174.761 176.600 -0.548 0.000 0.911 288 E CA -0.633 55.603 56.400 -0.272 0.000 0.767 288 E CB 0.521 30.125 29.700 -0.160 0.000 1.120 288 E HN 0.248 nan 8.360 nan 0.000 0.405 289 F N 3.571 123.573 119.950 0.087 0.000 2.363 289 F HA 0.198 4.724 4.527 -0.000 0.000 0.366 289 F C 0.064 176.115 175.800 0.419 0.000 1.083 289 F CA -0.943 57.227 58.000 0.283 0.000 1.176 289 F CB 0.853 40.127 39.000 0.455 0.000 1.432 289 F HN 0.424 nan 8.300 nan 0.000 0.482 290 D N 2.425 123.047 120.400 0.370 0.000 2.424 290 D HA 0.349 4.989 4.640 -0.000 0.000 0.244 290 D C -0.044 176.428 176.300 0.286 0.000 1.134 290 D CA 0.629 54.839 54.000 0.351 0.000 0.881 290 D CB 0.869 41.847 40.800 0.296 0.000 1.191 290 D HN 0.524 nan 8.370 nan 0.000 0.445 291 T N 0.627 115.344 114.554 0.272 0.000 2.840 291 T HA 0.426 4.776 4.350 -0.000 0.000 0.317 291 T C -2.435 172.453 174.700 0.314 0.000 1.401 291 T CA -1.109 61.086 62.100 0.158 0.000 1.028 291 T CB 1.971 70.959 68.868 0.201 0.000 1.317 291 T HN 0.124 nan 8.240 nan 0.000 0.495 292 P HA 0.207 nan 4.420 nan 0.000 0.240 292 P C 0.913 178.099 177.300 -0.189 0.000 1.190 292 P CA 0.390 63.404 63.100 -0.143 0.000 0.781 292 P CB -0.126 31.317 31.700 -0.430 0.000 0.931 293 G N -0.826 107.906 108.800 -0.113 0.000 2.543 293 G HA2 0.160 4.120 3.960 -0.000 0.000 0.290 293 G HA3 0.160 4.120 3.960 -0.000 0.000 0.290 293 G C -0.123 174.731 174.900 -0.076 0.000 1.310 293 G CA -0.284 44.699 45.100 -0.195 0.000 1.025 293 G HN 0.233 nan 8.290 nan 0.000 0.502 294 H N -1.610 117.414 119.070 -0.078 0.000 2.776 294 H HA -0.195 4.361 4.556 -0.000 0.000 0.300 294 H C 1.429 176.779 175.328 0.036 0.000 1.161 294 H CA 1.465 57.517 56.048 0.006 0.000 1.147 294 H CB -1.885 27.927 29.762 0.084 0.000 1.366 294 H HN 0.671 nan 8.280 nan 0.000 0.397 295 T N -3.487 111.044 114.554 -0.038 0.000 3.084 295 T HA 0.193 4.543 4.350 -0.000 0.000 0.270 295 T C 1.816 176.520 174.700 0.007 0.000 1.008 295 T CA -0.216 61.748 62.100 -0.228 0.000 0.900 295 T CB 0.288 68.685 68.868 -0.786 0.000 1.084 295 T HN 0.124 nan 8.240 nan 0.000 0.538 296 L N 2.764 124.014 121.223 0.045 0.000 2.064 296 L HA -0.190 4.149 4.340 -0.000 0.000 0.216 296 L C 2.593 179.524 176.870 0.102 0.000 1.077 296 L CA 2.686 57.556 54.840 0.049 0.000 0.766 296 L CB -1.055 41.030 42.059 0.043 0.000 0.890 296 L HN 0.637 nan 8.230 nan 0.000 0.435 297 S N -2.337 113.504 115.700 0.236 0.000 2.461 297 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 297 S C 1.502 176.220 174.600 0.198 0.000 1.005 297 S CA 0.422 58.736 58.200 0.191 0.000 0.942 297 S CB -0.664 62.651 63.200 0.193 0.000 0.776 297 S HN 0.493 nan 8.310 nan 0.000 0.514 298 W N 2.636 123.920 121.300 -0.027 0.000 2.421 298 W HA 0.287 4.947 4.660 -0.000 0.000 0.270 298 W C 2.508 178.817 176.519 -0.350 0.000 1.233 298 W CA -0.196 57.013 57.345 -0.227 0.000 1.226 298 W CB -1.358 28.004 29.460 -0.164 0.000 1.121 298 W HN 0.421 nan 8.180 nan 0.000 0.579 299 G N 1.067 109.818 108.800 -0.081 0.000 2.440 299 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 299 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 299 G C 1.701 176.418 174.900 -0.305 0.000 1.154 299 G CA 1.082 46.000 45.100 -0.303 0.000 0.767 299 G HN 0.079 nan 8.290 nan 0.000 0.552 300 K N 0.615 120.885 120.400 -0.217 0.000 2.103 300 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 300 K C 2.213 178.702 176.600 -0.185 0.000 1.048 300 K CA 1.192 57.370 56.287 -0.181 0.000 0.930 300 K CB -0.653 31.774 32.500 -0.122 0.000 0.716 300 K HN 0.327 nan 8.250 nan 0.000 0.444 301 G N 0.465 109.130 108.800 -0.224 0.000 3.502 301 G HA2 0.036 3.996 3.960 -0.000 0.000 0.267 301 G HA3 0.036 3.996 3.960 -0.000 0.000 0.267 301 G C -0.212 174.542 174.900 -0.244 0.000 1.090 301 G CA -0.079 44.895 45.100 -0.209 0.000 0.795 301 G HN 0.163 nan 8.290 nan 0.000 0.535 302 Q N 1.203 120.822 119.800 -0.302 0.000 2.709 302 Q HA 0.268 4.608 4.340 -0.000 0.000 0.232 302 Q C -0.712 175.082 176.000 -0.344 0.000 0.856 302 Q CA -0.608 54.961 55.803 -0.390 0.000 0.788 302 Q CB 0.699 29.033 28.738 -0.673 0.000 1.386 302 Q HN -0.033 nan 8.270 nan 0.000 0.453 303 K N 2.472 122.726 120.400 -0.243 0.000 2.326 303 K HA 0.197 4.517 4.320 -0.000 0.000 0.275 303 K C -0.203 176.281 176.600 -0.193 0.000 1.018 303 K CA 0.119 56.288 56.287 -0.197 0.000 0.962 303 K CB 0.475 32.906 32.500 -0.116 0.000 0.953 303 K HN 0.751 nan 8.250 nan 0.000 0.475 304 D N -0.105 120.198 120.400 -0.162 0.000 2.946 304 D HA -0.199 4.440 4.640 -0.000 0.000 0.202 304 D C 0.913 177.111 176.300 -0.170 0.000 1.068 304 D CA 0.817 54.748 54.000 -0.116 0.000 1.011 304 D CB -0.959 39.794 40.800 -0.078 0.000 1.105 304 D HN 0.438 nan 8.370 nan 0.000 0.425 305 L N 0.318 121.379 121.223 -0.270 0.000 2.044 305 L HA 0.083 4.422 4.340 -0.000 0.000 0.205 305 L C 0.883 177.618 176.870 -0.225 0.000 1.075 305 L CA 1.395 56.051 54.840 -0.307 0.000 0.747 305 L CB 0.008 41.788 42.059 -0.464 0.000 0.903 305 L HN 0.111 nan 8.230 nan 0.000 0.435 306 L N 0.611 121.687 121.223 -0.244 0.000 2.331 306 L HA 0.189 4.529 4.340 -0.000 0.000 0.278 306 L C 0.202 177.114 176.870 0.070 0.000 1.106 306 L CA -0.538 54.218 54.840 -0.141 0.000 0.824 306 L CB 0.700 42.597 42.059 -0.271 0.000 1.142 306 L HN 0.008 nan 8.230 nan 0.000 0.443 307 T N 4.450 119.086 114.554 0.137 0.000 2.831 307 T HA 0.092 4.442 4.350 -0.000 0.000 0.291 307 T C -2.280 172.589 174.700 0.280 0.000 0.981 307 T CA -0.625 61.607 62.100 0.220 0.000 1.174 307 T CB 0.075 69.128 68.868 0.309 0.000 0.929 307 T HN 0.331 nan 8.240 nan 0.000 0.532 308 P HA 0.266 nan 4.420 nan 0.000 0.276 308 P C -0.540 176.726 177.300 -0.057 0.000 1.235 308 P CA -0.600 62.479 63.100 -0.035 0.000 0.772 308 P CB 0.248 31.883 31.700 -0.108 0.000 0.871 309 c N 4.071 122.548 118.600 -0.206 0.000 2.388 309 c HA 0.396 4.966 4.570 -0.000 0.000 0.362 309 c C 0.059 174.037 174.090 -0.188 0.000 1.266 309 c CA -0.193 56.095 56.329 -0.069 0.000 2.028 309 c CB -1.008 41.446 42.510 -0.095 0.000 2.440 309 c HN 0.492 nan 8.230 nan 0.000 0.547 310 Y N 1.158 121.420 120.300 -0.062 0.000 2.361 310 Y HA 0.552 5.102 4.550 -0.000 0.000 0.332 310 Y C 0.794 176.667 175.900 -0.046 0.000 1.101 310 Y CA 0.058 58.126 58.100 -0.053 0.000 1.137 310 Y CB 1.328 39.772 38.460 -0.027 0.000 1.207 310 Y HN 0.714 nan 8.280 nan 0.000 0.463 318 S N -0.200 115.336 115.700 -0.273 0.000 2.368 318 S HA 0.068 4.538 4.470 -0.000 0.000 0.225 318 S C 0.214 174.284 174.600 -0.883 0.000 1.030 318 S CA 1.073 58.904 58.200 -0.614 0.000 0.999 318 S CB -0.040 62.774 63.200 -0.643 0.000 0.844 318 S HN 0.358 nan 8.310 nan 0.000 0.459 319 F N -0.968 118.930 119.950 -0.086 0.000 2.576 319 F HA 0.669 5.196 4.527 -0.000 0.000 0.313 319 F C 0.636 176.377 175.800 -0.099 0.000 1.078 319 F CA -0.836 57.113 58.000 -0.085 0.000 0.921 319 F CB 1.500 40.452 39.000 -0.082 0.000 1.232 319 F HN 0.038 nan 8.300 nan 0.000 0.459 320 G N 0.594 109.459 108.800 0.108 0.000 3.217 320 G HA2 0.684 4.643 3.960 -0.000 0.000 0.213 320 G HA3 0.684 4.643 3.960 -0.000 0.000 0.213 320 G C -2.968 171.879 174.900 -0.087 0.000 1.294 320 G CA -1.869 43.200 45.100 -0.053 0.000 0.987 320 G HN 0.300 nan 8.290 nan 0.000 0.584 321 P HA 0.106 nan 4.420 nan 0.000 0.271 321 P C 0.185 177.448 177.300 -0.061 0.000 1.233 321 P CA -0.089 62.880 63.100 -0.219 0.000 0.795 321 P CB 0.436 31.879 31.700 -0.428 0.000 0.936 322 I N 1.071 121.541 120.570 -0.167 0.000 2.880 322 I HA -0.110 4.060 4.170 -0.000 0.000 0.296 322 I C 1.231 177.322 176.117 -0.043 0.000 1.220 322 I CA 0.332 61.522 61.300 -0.184 0.000 1.435 322 I CB -0.117 37.694 38.000 -0.314 0.000 1.339 322 I HN 0.343 nan 8.210 nan 0.000 0.583 323 N N 9.023 127.691 118.700 -0.055 0.000 2.405 323 N HA 0.118 4.858 4.740 -0.000 0.000 0.260 323 N C -1.854 173.557 175.510 -0.166 0.000 1.152 323 N CA -2.012 51.005 53.050 -0.056 0.000 0.948 323 N CB 0.812 39.269 38.487 -0.051 0.000 1.111 323 N HN 0.260 nan 8.380 nan 0.000 0.485 324 P HA 0.075 nan 4.420 nan 0.000 0.253 324 P C 0.410 177.705 177.300 -0.009 0.000 1.260 324 P CA 0.493 63.587 63.100 -0.010 0.000 0.800 324 P CB -0.012 31.713 31.700 0.043 0.000 1.162 325 T N -3.965 110.401 114.554 -0.313 0.000 3.010 325 T HA 0.234 4.584 4.350 -0.000 0.000 0.257 325 T C 0.622 175.200 174.700 -0.203 0.000 1.020 325 T CA -0.117 61.590 62.100 -0.655 0.000 0.938 325 T CB -0.345 67.945 68.868 -0.963 0.000 1.049 325 T HN -0.063 nan 8.240 nan 0.000 0.522 326 L N 2.094 123.285 121.223 -0.054 0.000 2.334 326 L HA 0.497 4.837 4.340 -0.000 0.000 0.277 326 L C 1.148 178.115 176.870 0.162 0.000 1.075 326 L CA -1.056 53.802 54.840 0.030 0.000 0.804 326 L CB 0.641 42.687 42.059 -0.022 0.000 1.174 326 L HN -0.090 nan 8.230 nan 0.000 0.438 327 N N 1.040 119.845 118.700 0.174 0.000 2.069 327 N HA -0.172 4.567 4.740 -0.000 0.000 0.191 327 N C 1.848 177.469 175.510 0.185 0.000 1.031 327 N CA 1.938 55.119 53.050 0.218 0.000 0.852 327 N CB -0.335 38.246 38.487 0.158 0.000 1.018 327 N HN 0.865 nan 8.380 nan 0.000 0.423 328 T N -2.259 112.360 114.554 0.109 0.000 2.737 328 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 328 T C 2.003 176.749 174.700 0.077 0.000 1.040 328 T CA 1.939 64.091 62.100 0.086 0.000 1.142 328 T CB -1.043 67.843 68.868 0.030 0.000 0.861 328 T HN 0.081 nan 8.240 nan 0.000 0.456 329 T N 1.202 115.747 114.554 -0.015 0.000 2.622 329 T HA -0.091 4.258 4.350 -0.000 0.000 0.266 329 T C 1.582 176.243 174.700 -0.066 0.000 1.047 329 T CA 1.872 63.897 62.100 -0.125 0.000 1.159 329 T CB -0.629 68.023 68.868 -0.360 0.000 0.863 329 T HN 0.618 nan 8.240 nan 0.000 0.422 330 Y N 1.243 121.656 120.300 0.188 0.000 2.439 330 Y HA 0.051 4.601 4.550 -0.000 0.000 0.292 330 Y C 2.865 178.867 175.900 0.169 0.000 1.130 330 Y CA 0.182 58.384 58.100 0.169 0.000 1.254 330 Y CB -0.667 37.861 38.460 0.114 0.000 1.000 330 Y HN 0.121 nan 8.280 nan 0.000 0.554 331 S N 0.608 116.481 115.700 0.289 0.000 2.398 331 S HA -0.264 4.206 4.470 -0.000 0.000 0.220 331 S C 1.845 176.612 174.600 0.278 0.000 1.038 331 S CA 1.761 60.111 58.200 0.249 0.000 1.080 331 S CB -0.907 62.429 63.200 0.227 0.000 1.039 331 S HN 0.529 nan 8.310 nan 0.000 0.419 332 F N 2.220 122.246 119.950 0.127 0.000 2.063 332 F HA -0.221 4.305 4.527 -0.000 0.000 0.298 332 F C 1.946 177.830 175.800 0.139 0.000 1.105 332 F CA 1.661 59.713 58.000 0.086 0.000 1.215 332 F CB -0.656 38.256 39.000 -0.147 0.000 0.972 332 F HN 0.143 nan 8.300 nan 0.000 0.483 333 L N -0.357 120.869 121.223 0.006 0.000 2.187 333 L HA -0.259 4.080 4.340 -0.000 0.000 0.213 333 L C 2.264 179.229 176.870 0.159 0.000 1.100 333 L CA 1.762 56.602 54.840 0.001 0.000 0.765 333 L CB -1.020 41.191 42.059 0.253 0.000 0.904 333 L HN 0.311 nan 8.230 nan 0.000 0.437 334 T N -1.671 112.990 114.554 0.179 0.000 2.698 334 T HA -0.148 4.201 4.350 -0.000 0.000 0.260 334 T C 1.869 176.653 174.700 0.141 0.000 1.044 334 T CA 1.752 63.960 62.100 0.181 0.000 1.149 334 T CB -0.384 68.575 68.868 0.151 0.000 0.864 334 T HN 0.296 nan 8.240 nan 0.000 0.419 335 T N 2.140 116.780 114.554 0.145 0.000 2.685 335 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 335 T C 1.558 176.328 174.700 0.117 0.000 1.034 335 T CA 1.478 63.660 62.100 0.136 0.000 1.149 335 T CB -0.638 68.377 68.868 0.246 0.000 0.860 335 T HN 0.295 nan 8.240 nan 0.000 0.449 336 F N 0.850 120.750 119.950 -0.084 0.000 2.075 336 F HA -0.024 4.503 4.527 -0.000 0.000 0.297 336 F C 1.739 177.348 175.800 -0.318 0.000 1.113 336 F CA 1.172 59.006 58.000 -0.277 0.000 1.218 336 F CB -0.406 38.078 39.000 -0.860 0.000 0.984 336 F HN 0.083 nan 8.300 nan 0.000 0.472 337 F N 0.430 120.345 119.950 -0.059 0.000 2.407 337 F HA -0.022 4.504 4.527 -0.000 0.000 0.299 337 F C 2.205 177.921 175.800 -0.140 0.000 1.097 337 F CA 0.888 58.806 58.000 -0.137 0.000 1.422 337 F CB -0.836 38.156 39.000 -0.014 0.000 1.067 337 F HN -0.107 nan 8.300 nan 0.000 0.539 338 K N 1.240 121.676 120.400 0.060 0.000 2.032 338 K HA -0.243 4.076 4.320 -0.000 0.000 0.209 338 K C 2.015 178.578 176.600 -0.062 0.000 1.048 338 K CA 1.908 58.197 56.287 0.003 0.000 0.927 338 K CB -0.533 31.969 32.500 0.003 0.000 0.712 338 K HN 0.398 nan 8.250 nan 0.000 0.441 339 E N -0.425 119.685 120.200 -0.150 0.000 2.028 339 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 339 E C 1.894 178.394 176.600 -0.167 0.000 0.988 339 E CA 1.191 57.484 56.400 -0.178 0.000 0.799 339 E CB -0.079 29.470 29.700 -0.252 0.000 0.755 339 E HN 0.173 nan 8.360 nan 0.000 0.447 340 I N 1.961 122.350 120.570 -0.302 0.000 2.185 340 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 340 I C 2.785 178.935 176.117 0.056 0.000 1.088 340 I CA 1.811 63.016 61.300 -0.158 0.000 1.347 340 I CB -1.765 36.043 38.000 -0.319 0.000 1.041 340 I HN 0.261 nan 8.210 nan 0.000 0.415 341 S N 0.355 116.068 115.700 0.022 0.000 2.400 341 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 341 S C 1.785 176.389 174.600 0.008 0.000 1.025 341 S CA 1.571 59.785 58.200 0.023 0.000 0.993 341 S CB -0.413 62.789 63.200 0.003 0.000 0.808 341 S HN 0.596 nan 8.310 nan 0.000 0.478 342 E N 0.159 120.351 120.200 -0.013 0.000 2.250 342 E HA 0.110 4.459 4.350 -0.000 0.000 0.192 342 E C 2.052 178.626 176.600 -0.043 0.000 0.986 342 E CA 0.643 57.027 56.400 -0.027 0.000 0.849 342 E CB 0.019 29.697 29.700 -0.036 0.000 0.797 342 E HN 0.396 nan 8.360 nan 0.000 0.482 343 V N 0.581 120.469 119.914 -0.043 0.000 2.346 343 V HA -0.091 4.029 4.120 -0.000 0.000 0.244 343 V C 0.536 176.464 176.094 -0.277 0.000 1.037 343 V CA 1.118 63.329 62.300 -0.148 0.000 1.029 343 V CB -0.161 31.569 31.823 -0.155 0.000 0.663 343 V HN 0.098 nan 8.190 nan 0.000 0.454 344 F N 1.608 121.521 119.950 -0.062 0.000 2.404 344 F HA 0.349 4.876 4.527 -0.000 0.000 0.358 344 F C -1.029 174.677 175.800 -0.156 0.000 1.120 344 F CA -2.057 55.892 58.000 -0.086 0.000 1.144 344 F CB 0.718 39.697 39.000 -0.035 0.000 1.133 344 F HN 0.051 nan 8.300 nan 0.000 0.495 345 P HA -0.153 nan 4.420 nan 0.000 0.226 345 P C 0.234 177.413 177.300 -0.202 0.000 1.153 345 P CA 0.753 63.651 63.100 -0.337 0.000 0.777 345 P CB 0.194 31.265 31.700 -1.048 0.000 0.794 346 D N 0.242 120.586 120.400 -0.093 0.000 2.449 346 D HA -0.089 4.551 4.640 -0.000 0.000 0.236 346 D C 1.298 177.601 176.300 0.005 0.000 1.149 346 D CA 0.195 54.195 54.000 -0.001 0.000 0.878 346 D CB 1.089 41.928 40.800 0.066 0.000 1.198 346 D HN -0.167 nan 8.370 nan 0.000 0.446 347 Q N 2.948 122.761 119.800 0.023 0.000 2.045 347 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 347 Q C -0.283 175.561 176.000 -0.260 0.000 0.991 347 Q CA 1.669 57.395 55.803 -0.128 0.000 0.851 347 Q CB -0.169 28.487 28.738 -0.137 0.000 0.911 347 Q HN 0.471 nan 8.270 nan 0.000 0.418 348 F N -0.453 119.466 119.950 -0.051 0.000 2.397 348 F HA 0.491 5.018 4.527 -0.000 0.000 0.331 348 F C 0.008 175.749 175.800 -0.100 0.000 1.090 348 F CA -1.000 56.949 58.000 -0.085 0.000 1.065 348 F CB 1.097 40.038 39.000 -0.097 0.000 1.184 348 F HN -0.144 nan 8.300 nan 0.000 0.499 349 I N 1.961 122.556 120.570 0.042 0.000 2.474 349 I HA 0.206 4.376 4.170 -0.000 0.000 0.294 349 I C -0.555 175.549 176.117 -0.021 0.000 1.005 349 I CA -0.731 60.569 61.300 -0.001 0.000 1.113 349 I CB 1.517 39.503 38.000 -0.024 0.000 1.289 349 I HN 0.515 nan 8.210 nan 0.000 0.436 350 H N 6.826 125.829 119.070 -0.111 0.000 2.705 350 H HA 0.303 4.859 4.556 -0.000 0.000 0.291 350 H C 0.440 175.741 175.328 -0.045 0.000 1.085 350 H CA 0.089 56.032 56.048 -0.175 0.000 1.357 350 H CB 1.284 30.858 29.762 -0.313 0.000 1.419 350 H HN 0.601 nan 8.280 nan 0.000 0.462 351 L N 3.901 125.157 121.223 0.054 0.000 2.341 351 L HA 0.057 4.397 4.340 -0.000 0.000 0.214 351 L C 1.790 178.850 176.870 0.317 0.000 1.115 351 L CA 0.789 55.724 54.840 0.158 0.000 0.820 351 L CB -0.128 41.930 42.059 -0.001 0.000 0.944 351 L HN 0.924 nan 8.230 nan 0.000 0.452 352 G N 0.129 109.170 108.800 0.401 0.000 2.650 352 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.264 352 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.264 352 G C 0.736 175.986 174.900 0.583 0.000 1.263 352 G CA -0.147 45.279 45.100 0.544 0.000 0.960 352 G HN 0.799 nan 8.290 nan 0.000 0.548 353 G N -0.114 109.009 108.800 0.539 0.000 2.134 353 G HA2 0.154 4.114 3.960 -0.000 0.000 0.209 353 G HA3 0.154 4.114 3.960 -0.000 0.000 0.209 353 G C -0.008 175.129 174.900 0.396 0.000 0.993 353 G CA 1.256 46.607 45.100 0.419 0.000 0.669 353 G HN 2.038 nan 8.290 nan 0.000 0.519 354 D N 0.301 120.926 120.400 0.376 0.000 2.229 354 D HA 0.426 5.066 4.640 -0.000 0.000 0.249 354 D C 0.530 176.858 176.300 0.047 0.000 1.027 354 D CA -0.079 53.995 54.000 0.124 0.000 0.923 354 D CB 0.661 41.188 40.800 -0.455 0.000 1.174 354 D HN 0.423 nan 8.370 nan 0.000 0.443 355 E N -0.531 119.682 120.200 0.022 0.000 2.269 355 E HA -0.148 4.201 4.350 -0.000 0.000 0.223 355 E C -0.533 175.931 176.600 -0.228 0.000 1.244 355 E CA 0.085 56.441 56.400 -0.074 0.000 0.713 355 E CB -1.256 28.394 29.700 -0.083 0.000 1.178 355 E HN 0.304 nan 8.360 nan 0.000 0.370 356 V N 1.476 121.232 119.914 -0.264 0.000 2.470 356 V HA 0.044 4.164 4.120 -0.000 0.000 0.276 356 V C 0.903 176.550 176.094 -0.745 0.000 1.040 356 V CA 0.128 62.157 62.300 -0.451 0.000 1.008 356 V CB 1.230 32.846 31.823 -0.346 0.000 0.990 356 V HN 0.158 nan 8.190 nan 0.000 0.477 357 E N 3.263 123.070 120.200 -0.656 0.000 2.229 357 E HA 0.257 4.607 4.350 -0.000 0.000 0.283 357 E C -0.050 176.183 176.600 -0.611 0.000 1.030 357 E CA -0.162 55.889 56.400 -0.581 0.000 0.836 357 E CB 1.147 30.606 29.700 -0.401 0.000 1.068 357 E HN 0.560 nan 8.360 nan 0.000 0.401 358 F N 1.742 121.484 119.950 -0.346 0.000 2.656 358 F HA 0.131 4.658 4.527 -0.000 0.000 0.291 358 F C 1.923 177.504 175.800 -0.364 0.000 1.122 358 F CA 0.025 57.788 58.000 -0.394 0.000 1.427 358 F CB -0.069 38.835 39.000 -0.160 0.000 1.125 358 F HN 0.302 nan 8.300 nan 0.000 0.583 359 K N -0.568 119.792 120.400 -0.067 0.000 2.211 359 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 359 K C 2.241 178.801 176.600 -0.066 0.000 1.047 359 K CA 1.390 57.647 56.287 -0.050 0.000 0.935 359 K CB -0.511 31.963 32.500 -0.045 0.000 0.728 359 K HN 0.355 nan 8.250 nan 0.000 0.452 360 c N -0.014 118.515 118.600 -0.118 0.000 2.587 360 c HA -0.070 4.499 4.570 -0.000 0.000 0.282 360 c C 2.260 176.378 174.090 0.047 0.000 1.277 360 c CA 0.120 56.410 56.329 -0.065 0.000 1.702 360 c CB -1.019 41.411 42.510 -0.134 0.000 2.113 360 c HN 0.597 nan 8.230 nan 0.000 0.490 361 W N 1.217 122.425 121.300 -0.153 0.000 2.290 361 W HA -0.158 4.501 4.660 -0.000 0.000 0.318 361 W C 2.498 178.845 176.519 -0.285 0.000 1.248 361 W CA 1.687 58.899 57.345 -0.222 0.000 1.263 361 W CB -1.572 27.662 29.460 -0.376 0.000 1.147 361 W HN 0.542 nan 8.180 nan 0.000 0.494 362 E N 0.133 120.190 120.200 -0.238 0.000 2.130 362 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 362 E C 2.220 178.869 176.600 0.081 0.000 0.998 362 E CA 2.173 58.522 56.400 -0.085 0.000 0.806 362 E CB -0.170 29.510 29.700 -0.032 0.000 0.738 362 E HN 0.242 nan 8.360 nan 0.000 0.459 363 S N 0.153 115.891 115.700 0.063 0.000 2.496 363 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 363 S C 0.790 175.417 174.600 0.045 0.000 0.996 363 S CA -0.193 58.053 58.200 0.075 0.000 0.927 363 S CB -0.000 63.262 63.200 0.104 0.000 0.774 363 S HN 0.094 nan 8.310 nan 0.000 0.524 364 N N 2.407 121.148 118.700 0.068 0.000 2.455 364 N HA 0.292 5.032 4.740 -0.000 0.000 0.280 364 N C -2.260 173.178 175.510 -0.121 0.000 1.055 364 N CA -1.840 51.192 53.050 -0.031 0.000 0.961 364 N CB 1.976 40.566 38.487 0.172 0.000 1.121 364 N HN 0.055 nan 8.380 nan 0.000 0.476 365 P HA 0.124 nan 4.420 nan 0.000 0.234 365 P C 0.690 177.942 177.300 -0.081 0.000 1.175 365 P CA 0.744 63.742 63.100 -0.170 0.000 0.801 365 P CB 0.625 32.182 31.700 -0.237 0.000 0.891 366 K N -0.279 120.080 120.400 -0.068 0.000 2.209 366 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 366 K C 1.946 178.563 176.600 0.029 0.000 1.048 366 K CA 0.991 57.275 56.287 -0.005 0.000 0.940 366 K CB -0.537 31.971 32.500 0.012 0.000 0.729 366 K HN 0.132 nan 8.250 nan 0.000 0.451 367 I N 0.782 121.370 120.570 0.030 0.000 2.193 367 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 367 I C 2.340 178.533 176.117 0.128 0.000 1.084 367 I CA 0.967 62.305 61.300 0.064 0.000 1.365 367 I CB -0.208 37.818 38.000 0.043 0.000 1.064 367 I HN 0.139 nan 8.210 nan 0.000 0.410 368 Q N 0.331 120.200 119.800 0.114 0.000 2.165 368 Q HA -0.348 3.992 4.340 -0.000 0.000 0.215 368 Q C 1.825 177.839 176.000 0.025 0.000 1.010 368 Q CA 2.364 58.216 55.803 0.082 0.000 0.896 368 Q CB -0.724 28.039 28.738 0.041 0.000 0.956 368 Q HN 0.513 nan 8.270 nan 0.000 0.413 369 D N -0.752 119.661 120.400 0.021 0.000 2.097 369 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 369 D C 1.658 177.951 176.300 -0.010 0.000 0.984 369 D CA 0.566 54.565 54.000 -0.003 0.000 0.826 369 D CB -0.266 40.542 40.800 0.013 0.000 0.973 369 D HN 0.154 nan 8.370 nan 0.000 0.460 370 F N 0.493 120.368 119.950 -0.125 0.000 2.102 370 F HA -0.190 4.336 4.527 -0.000 0.000 0.298 370 F C 2.229 177.853 175.800 -0.292 0.000 1.105 370 F CA 1.169 59.052 58.000 -0.195 0.000 1.239 370 F CB -0.252 38.647 39.000 -0.168 0.000 0.991 370 F HN -0.092 nan 8.300 nan 0.000 0.474 371 M N 0.008 119.563 119.600 -0.075 0.000 2.113 371 M HA -0.311 4.169 4.480 -0.000 0.000 0.255 371 M C 2.358 178.450 176.300 -0.347 0.000 1.073 371 M CA 1.714 56.890 55.300 -0.207 0.000 1.091 371 M CB -1.566 30.987 32.600 -0.078 0.000 1.309 371 M HN 0.175 nan 8.290 nan 0.000 0.407 372 R N 0.201 120.558 120.500 -0.238 0.000 2.091 372 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 372 R C 2.109 178.222 176.300 -0.312 0.000 1.136 372 R CA 1.790 57.757 56.100 -0.222 0.000 0.959 372 R CB -0.109 30.106 30.300 -0.141 0.000 0.856 372 R HN 0.594 nan 8.270 nan 0.000 0.437 373 Q N -0.524 119.036 119.800 -0.400 0.000 2.245 373 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 373 Q C 1.359 177.011 176.000 -0.580 0.000 0.955 373 Q CA 0.740 56.285 55.803 -0.431 0.000 0.870 373 Q CB 0.253 28.728 28.738 -0.439 0.000 0.945 373 Q HN 0.055 nan 8.270 nan 0.000 0.461 374 K N 0.004 119.875 120.400 -0.882 0.000 2.374 374 K HA 0.106 4.425 4.320 -0.000 0.000 0.196 374 K C 0.535 176.578 176.600 -0.928 0.000 1.023 374 K CA 0.489 56.090 56.287 -1.144 0.000 1.103 374 K CB 0.781 32.071 32.500 -2.016 0.000 0.848 374 K HN 0.323 nan 8.250 nan 0.000 0.528 375 G N 2.192 110.648 108.800 -0.573 0.000 2.390 375 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.299 375 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.299 375 G C 0.216 175.039 174.900 -0.127 0.000 1.002 375 G CA 0.031 44.960 45.100 -0.286 0.000 0.979 375 G HN 0.233 nan 8.290 nan 0.000 0.513 376 F N 0.769 120.594 119.950 -0.210 0.000 2.773 376 F HA 0.350 4.877 4.527 -0.000 0.000 0.304 376 F C 2.199 177.859 175.800 -0.234 0.000 1.129 376 F CA -0.099 57.774 58.000 -0.211 0.000 1.378 376 F CB -0.593 38.262 39.000 -0.242 0.000 1.095 376 F HN 0.637 nan 8.300 nan 0.000 0.565 377 G N 1.359 110.127 108.800 -0.054 0.000 2.685 377 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.329 377 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.329 377 G C 0.950 175.732 174.900 -0.196 0.000 1.271 377 G CA 1.313 46.351 45.100 -0.104 0.000 1.003 377 G HN 0.450 nan 8.290 nan 0.000 0.549 378 T N -2.589 111.825 114.554 -0.234 0.000 3.288 378 T HA 0.425 4.774 4.350 -0.000 0.000 0.293 378 T C -0.055 174.350 174.700 -0.492 0.000 1.008 378 T CA 0.807 62.656 62.100 -0.419 0.000 0.929 378 T CB 0.766 69.521 68.868 -0.190 0.000 1.152 378 T HN 0.508 nan 8.240 nan 0.000 0.517 379 D N 1.188 121.359 120.400 -0.383 0.000 2.402 379 D HA 0.229 4.869 4.640 -0.000 0.000 0.235 379 D C 0.117 176.137 176.300 -0.467 0.000 1.226 379 D CA -1.110 52.704 54.000 -0.310 0.000 0.918 379 D CB -0.180 40.512 40.800 -0.180 0.000 1.043 379 D HN 0.212 nan 8.370 nan 0.000 0.506 380 F N 2.141 121.868 119.950 -0.372 0.000 2.604 380 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 380 F C 2.205 177.695 175.800 -0.516 0.000 1.131 380 F CA 0.462 58.104 58.000 -0.598 0.000 1.457 380 F CB -0.017 38.326 39.000 -1.094 0.000 1.095 380 F HN 0.270 nan 8.300 nan 0.000 0.574 381 K N 0.466 120.765 120.400 -0.168 0.000 2.097 381 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 381 K C 1.997 178.606 176.600 0.014 0.000 1.049 381 K CA 1.254 57.620 56.287 0.133 0.000 0.933 381 K CB -0.136 32.442 32.500 0.131 0.000 0.717 381 K HN 0.186 nan 8.250 nan 0.000 0.442 382 K N 0.524 120.796 120.400 -0.214 0.000 2.103 382 K HA -0.163 4.156 4.320 -0.000 0.000 0.207 382 K C 2.024 178.289 176.600 -0.560 0.000 1.048 382 K CA 1.012 56.986 56.287 -0.522 0.000 0.930 382 K CB -0.098 31.837 32.500 -0.942 0.000 0.716 382 K HN 0.025 nan 8.250 nan 0.000 0.444 383 L N 1.439 122.493 121.223 -0.282 0.000 2.095 383 L HA -0.086 4.254 4.340 -0.000 0.000 0.204 383 L C 2.084 179.133 176.870 0.297 0.000 1.080 383 L CA 1.695 56.572 54.840 0.063 0.000 0.759 383 L CB -0.319 41.806 42.059 0.110 0.000 0.914 383 L HN 0.137 nan 8.230 nan 0.000 0.439 384 E N -1.029 119.427 120.200 0.426 0.000 2.085 384 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 384 E C 2.167 179.028 176.600 0.434 0.000 0.994 384 E CA 1.416 58.174 56.400 0.596 0.000 0.801 384 E CB -0.010 30.090 29.700 0.667 0.000 0.743 384 E HN 0.525 nan 8.360 nan 0.000 0.453 385 S N -0.233 115.631 115.700 0.272 0.000 2.368 385 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 385 S C 1.461 176.180 174.600 0.199 0.000 1.030 385 S CA 0.879 59.189 58.200 0.183 0.000 0.999 385 S CB -0.356 62.892 63.200 0.080 0.000 0.844 385 S HN 0.355 nan 8.310 nan 0.000 0.459 386 F N 1.289 121.313 119.950 0.123 0.000 2.069 386 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 386 F C 2.066 178.011 175.800 0.241 0.000 1.113 386 F CA 1.922 60.033 58.000 0.186 0.000 1.214 386 F CB -0.888 38.296 39.000 0.306 0.000 0.978 386 F HN 0.338 nan 8.300 nan 0.000 0.474 387 Y N 0.353 120.795 120.300 0.238 0.000 2.114 387 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 387 Y C 2.278 178.262 175.900 0.140 0.000 1.143 387 Y CA 2.044 60.289 58.100 0.243 0.000 1.135 387 Y CB -0.981 37.696 38.460 0.362 0.000 0.980 387 Y HN 0.162 nan 8.280 nan 0.000 0.499 388 I N 0.841 121.444 120.570 0.055 0.000 2.286 388 I HA -0.272 3.897 4.170 -0.000 0.000 0.248 388 I C 2.393 178.422 176.117 -0.147 0.000 1.115 388 I CA 1.736 62.988 61.300 -0.080 0.000 1.392 388 I CB -0.733 37.353 38.000 0.144 0.000 1.065 388 I HN 0.420 nan 8.210 nan 0.000 0.418 389 Q N 0.557 120.281 119.800 -0.126 0.000 2.084 389 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 389 Q C 2.167 178.031 176.000 -0.227 0.000 0.978 389 Q CA 1.918 57.627 55.803 -0.155 0.000 0.844 389 Q CB -0.084 28.567 28.738 -0.145 0.000 0.898 389 Q HN 0.460 nan 8.270 nan 0.000 0.426 390 K N -0.939 119.258 120.400 -0.338 0.000 2.057 390 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 390 K C 2.013 178.488 176.600 -0.208 0.000 1.050 390 K CA 1.388 57.462 56.287 -0.354 0.000 0.935 390 K CB -0.101 32.015 32.500 -0.640 0.000 0.715 390 K HN 0.068 nan 8.250 nan 0.000 0.439 391 V N 2.130 121.906 119.914 -0.231 0.000 2.343 391 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 391 V C 2.233 178.198 176.094 -0.216 0.000 1.051 391 V CA 1.582 63.760 62.300 -0.202 0.000 1.036 391 V CB -0.446 31.206 31.823 -0.285 0.000 0.654 391 V HN 0.279 nan 8.190 nan 0.000 0.451 392 L N -0.103 121.002 121.223 -0.196 0.000 2.079 392 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 392 L C 2.271 179.051 176.870 -0.150 0.000 1.081 392 L CA 1.531 56.267 54.840 -0.173 0.000 0.752 392 L CB -0.717 41.258 42.059 -0.140 0.000 0.896 392 L HN 0.372 nan 8.230 nan 0.000 0.433 393 D N -0.037 120.281 120.400 -0.136 0.000 2.194 393 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 393 D C 2.307 178.552 176.300 -0.092 0.000 0.964 393 D CA 0.908 54.845 54.000 -0.106 0.000 0.846 393 D CB 0.032 40.770 40.800 -0.103 0.000 0.962 393 D HN 0.305 nan 8.370 nan 0.000 0.490 394 I N 0.924 121.437 120.570 -0.094 0.000 2.163 394 I HA -0.239 3.930 4.170 -0.000 0.000 0.243 394 I C 2.117 178.181 176.117 -0.089 0.000 1.085 394 I CA 0.678 61.946 61.300 -0.054 0.000 1.347 394 I CB -0.115 37.891 38.000 0.011 0.000 1.044 394 I HN -0.024 nan 8.210 nan 0.000 0.408 395 I N 1.157 121.621 120.570 -0.176 0.000 2.179 395 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 395 I C 2.909 178.942 176.117 -0.141 0.000 1.088 395 I CA 1.752 62.931 61.300 -0.201 0.000 1.357 395 I CB -1.752 36.076 38.000 -0.287 0.000 1.051 395 I HN 0.180 nan 8.210 nan 0.000 0.409 396 A N 0.377 123.122 122.820 -0.125 0.000 1.865 396 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 396 A C 2.459 179.998 177.584 -0.075 0.000 1.191 396 A CA 2.762 54.740 52.037 -0.098 0.000 0.623 396 A CB -1.338 17.613 19.000 -0.080 0.000 0.826 396 A HN 0.397 nan 8.150 nan 0.000 0.444 397 T N 0.734 115.251 114.554 -0.061 0.000 2.649 397 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 397 T C 1.483 176.162 174.700 -0.036 0.000 1.036 397 T CA 1.869 63.945 62.100 -0.040 0.000 1.157 397 T CB -0.648 68.203 68.868 -0.027 0.000 0.861 397 T HN 0.678 nan 8.240 nan 0.000 0.445 398 I N -1.504 119.040 120.570 -0.043 0.000 3.806 398 I HA 0.241 4.411 4.170 -0.000 0.000 0.321 398 I C -0.178 175.905 176.117 -0.057 0.000 1.315 398 I CA -0.066 61.211 61.300 -0.038 0.000 1.148 398 I CB -0.422 37.563 38.000 -0.024 0.000 1.028 398 I HN 0.098 nan 8.210 nan 0.000 0.415 399 N N 2.055 120.712 118.700 -0.071 0.000 2.747 399 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 399 N C -0.457 174.977 175.510 -0.126 0.000 1.107 399 N CA 0.969 53.967 53.050 -0.086 0.000 0.707 399 N CB -0.731 37.719 38.487 -0.061 0.000 1.054 399 N HN 0.602 nan 8.380 nan 0.000 0.555 400 K N -0.030 120.274 120.400 -0.159 0.000 2.295 400 K HA 0.688 5.008 4.320 -0.000 0.000 0.239 400 K C 0.911 177.323 176.600 -0.313 0.000 0.991 400 K CA -0.468 55.677 56.287 -0.237 0.000 0.845 400 K CB 1.465 33.853 32.500 -0.186 0.000 1.197 400 K HN 0.108 nan 8.250 nan 0.000 0.441 401 G N 0.090 108.562 108.800 -0.546 0.000 2.462 401 G HA2 0.401 4.360 3.960 -0.000 0.000 0.319 401 G HA3 0.401 4.360 3.960 -0.000 0.000 0.319 401 G C -0.741 174.024 174.900 -0.225 0.000 1.171 401 G CA -0.318 44.470 45.100 -0.521 0.000 0.920 401 G HN 0.352 nan 8.290 nan 0.000 0.499 402 S N -0.746 114.929 115.700 -0.041 0.000 2.501 402 S HA 0.615 5.085 4.470 -0.000 0.000 0.301 402 S C -0.303 174.287 174.600 -0.016 0.000 1.096 402 S CA -0.339 57.832 58.200 -0.048 0.000 1.063 402 S CB 1.263 64.380 63.200 -0.138 0.000 1.042 402 S HN 0.425 nan 8.310 nan 0.000 0.494 403 I N 1.938 122.385 120.570 -0.205 0.000 2.603 403 I HA 0.652 4.822 4.170 -0.000 0.000 0.300 403 I C -0.896 174.763 176.117 -0.763 0.000 1.017 403 I CA -0.885 60.109 61.300 -0.509 0.000 1.098 403 I CB 1.959 39.535 38.000 -0.708 0.000 1.279 403 I HN 0.240 nan 8.210 nan 0.000 0.437 404 V N 4.221 123.738 119.914 -0.662 0.000 2.851 404 V HA 0.335 4.455 4.120 -0.000 0.000 0.307 404 V C -1.089 174.899 176.094 -0.177 0.000 1.129 404 V CA -0.547 61.534 62.300 -0.365 0.000 0.932 404 V CB 2.398 34.134 31.823 -0.145 0.000 1.024 404 V HN 0.646 nan 8.190 nan 0.000 0.426 405 W N 3.001 124.430 121.300 0.215 0.000 2.112 405 W HA 0.189 4.849 4.660 -0.000 0.000 0.349 405 W C 1.805 178.521 176.519 0.329 0.000 1.289 405 W CA 0.274 57.815 57.345 0.327 0.000 1.256 405 W CB 0.454 30.074 29.460 0.267 0.000 1.148 405 W HN 0.771 nan 8.180 nan 0.000 0.590 406 Q N -0.002 120.235 119.800 0.728 0.000 2.197 406 Q HA -0.274 4.066 4.340 -0.000 0.000 0.207 406 Q C 1.199 177.452 176.000 0.423 0.000 0.984 406 Q CA 2.073 58.134 55.803 0.431 0.000 0.869 406 Q CB -0.295 28.603 28.738 0.267 0.000 0.906 406 Q HN 0.611 nan 8.270 nan 0.000 0.426 407 E N 1.196 121.672 120.200 0.460 0.000 2.085 407 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 407 E C 2.135 178.918 176.600 0.306 0.000 0.994 407 E CA 1.654 58.264 56.400 0.349 0.000 0.801 407 E CB -0.324 29.578 29.700 0.336 0.000 0.743 407 E HN 0.210 nan 8.360 nan 0.000 0.453 408 V N 0.750 120.853 119.914 0.315 0.000 2.370 408 V HA -0.301 3.819 4.120 -0.000 0.000 0.252 408 V C 1.968 178.192 176.094 0.217 0.000 1.068 408 V CA 2.130 64.575 62.300 0.241 0.000 1.061 408 V CB -0.517 31.425 31.823 0.198 0.000 0.656 408 V HN 0.291 nan 8.190 nan 0.000 0.455 409 F N 0.962 120.971 119.950 0.098 0.000 2.179 409 F HA -0.023 4.504 4.527 -0.000 0.000 0.292 409 F C 2.165 178.023 175.800 0.095 0.000 1.089 409 F CA 1.471 59.512 58.000 0.069 0.000 1.295 409 F CB -0.251 38.788 39.000 0.064 0.000 1.041 409 F HN 0.140 nan 8.300 nan 0.000 0.487 410 D N 0.667 121.223 120.400 0.260 0.000 2.106 410 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 410 D C 1.083 177.382 176.300 -0.002 0.000 0.997 410 D CA 1.714 55.781 54.000 0.111 0.000 0.834 410 D CB -0.757 40.164 40.800 0.202 0.000 0.956 410 D HN 0.347 nan 8.370 nan 0.000 0.448 411 D N 0.644 121.089 120.400 0.075 0.000 2.490 411 D HA 0.020 4.660 4.640 -0.000 0.000 0.255 411 D C 0.266 176.574 176.300 0.015 0.000 1.248 411 D CA 0.126 54.171 54.000 0.075 0.000 0.887 411 D CB -0.329 40.570 40.800 0.165 0.000 0.978 411 D HN 0.266 nan 8.370 nan 0.000 0.491 412 K N -1.480 118.871 120.400 -0.082 0.000 3.209 412 K HA -0.211 4.109 4.320 -0.000 0.000 0.289 412 K C 0.460 177.026 176.600 -0.058 0.000 1.191 412 K CA 0.728 56.946 56.287 -0.115 0.000 0.851 412 K CB -1.998 30.457 32.500 -0.075 0.000 1.242 412 K HN 0.312 nan 8.250 nan 0.000 0.480 413 A N 1.685 124.490 122.820 -0.024 0.000 2.429 413 A HA 0.183 4.502 4.320 -0.000 0.000 0.242 413 A C 0.410 177.985 177.584 -0.015 0.000 1.088 413 A CA 0.439 52.476 52.037 -0.000 0.000 0.784 413 A CB 0.270 19.285 19.000 0.025 0.000 1.038 413 A HN 0.294 nan 8.150 nan 0.000 0.501 414 K N 1.762 122.158 120.400 -0.006 0.000 2.356 414 K HA 0.459 4.779 4.320 -0.000 0.000 0.243 414 K C -1.123 175.470 176.600 -0.011 0.000 1.072 414 K CA -0.154 56.144 56.287 0.019 0.000 1.014 414 K CB -0.316 32.203 32.500 0.031 0.000 1.523 414 K HN 0.594 nan 8.250 nan 0.000 0.455 415 L N 3.236 124.409 121.223 -0.083 0.000 2.367 415 L HA 0.317 4.657 4.340 -0.000 0.000 0.275 415 L C 0.780 177.594 176.870 -0.093 0.000 1.129 415 L CA -0.674 54.008 54.840 -0.263 0.000 0.839 415 L CB 0.946 42.543 42.059 -0.770 0.000 1.133 415 L HN 0.563 nan 8.230 nan 0.000 0.453 416 A N 4.884 127.671 122.820 -0.056 0.000 2.492 416 A HA 0.339 4.658 4.320 -0.000 0.000 0.236 416 A C -2.176 175.512 177.584 0.174 0.000 1.078 416 A CA -0.908 51.159 52.037 0.049 0.000 0.773 416 A CB -0.600 18.398 19.000 -0.002 0.000 1.023 416 A HN 0.519 nan 8.150 nan 0.000 0.504 417 P HA 0.288 nan 4.420 nan 0.000 0.263 417 P C 0.960 178.384 177.300 0.206 0.000 1.195 417 P CA 1.804 65.064 63.100 0.266 0.000 0.762 417 P CB 0.664 32.452 31.700 0.147 0.000 0.799 418 G N 1.809 110.777 108.800 0.280 0.000 2.232 418 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 418 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 418 G C 0.327 175.350 174.900 0.204 0.000 0.996 418 G CA -0.054 45.177 45.100 0.217 0.000 0.626 418 G HN 0.576 nan 8.290 nan 0.000 0.509 419 T N 1.644 116.255 114.554 0.094 0.000 2.903 419 T HA 0.306 4.656 4.350 -0.000 0.000 0.299 419 T C 0.710 175.382 174.700 -0.046 0.000 1.041 419 T CA 0.691 62.770 62.100 -0.035 0.000 1.138 419 T CB 0.972 69.672 68.868 -0.281 0.000 1.040 419 T HN 0.392 nan 8.240 nan 0.000 0.524 420 I N 3.084 123.590 120.570 -0.107 0.000 2.336 420 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 420 I C 0.113 176.077 176.117 -0.255 0.000 0.991 420 I CA -0.821 60.348 61.300 -0.218 0.000 1.227 420 I CB 1.356 39.125 38.000 -0.386 0.000 1.366 420 I HN 0.323 nan 8.210 nan 0.000 0.466 421 V N 5.553 125.336 119.914 -0.219 0.000 2.567 421 V HA 0.289 4.409 4.120 -0.000 0.000 0.289 421 V C 0.035 176.025 176.094 -0.173 0.000 1.049 421 V CA -0.612 61.576 62.300 -0.188 0.000 0.969 421 V CB 1.490 33.181 31.823 -0.220 0.000 0.995 421 V HN 0.710 nan 8.190 nan 0.000 0.471 422 E N 2.590 122.764 120.200 -0.044 0.000 2.155 422 E HA 0.503 4.853 4.350 -0.000 0.000 0.264 422 E C -1.407 175.393 176.600 0.333 0.000 0.886 422 E CA -0.535 55.918 56.400 0.088 0.000 0.752 422 E CB 1.820 31.568 29.700 0.080 0.000 1.133 422 E HN 0.530 nan 8.360 nan 0.000 0.414 423 V N 6.955 126.987 119.914 0.196 0.000 2.432 423 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 423 V C 0.493 176.758 176.094 0.285 0.000 1.046 423 V CA -0.175 62.232 62.300 0.178 0.000 0.945 423 V CB 0.417 32.245 31.823 0.009 0.000 0.992 423 V HN 0.861 nan 8.190 nan 0.000 0.471 424 W N 3.160 124.540 121.300 0.133 0.000 2.413 424 W HA 0.385 5.045 4.660 -0.000 0.000 0.288 424 W C -0.009 176.412 176.519 -0.164 0.000 0.958 424 W CA -0.638 56.749 57.345 0.070 0.000 1.333 424 W CB 0.356 29.945 29.460 0.214 0.000 1.002 424 W HN 0.331 nan 8.180 nan 0.000 0.562 425 K N 2.751 122.585 120.400 -0.943 0.000 2.276 425 K HA 0.058 4.378 4.320 -0.000 0.000 0.285 425 K C 0.113 176.462 176.600 -0.418 0.000 1.062 425 K CA -0.070 55.642 56.287 -0.959 0.000 0.918 425 K CB 1.446 33.316 32.500 -1.051 0.000 1.055 425 K HN -0.269 nan 8.250 nan 0.000 0.477 426 D N 1.073 121.268 120.400 -0.341 0.000 2.378 426 D HA -0.053 4.587 4.640 -0.000 0.000 0.227 426 D C -0.323 175.976 176.300 -0.003 0.000 1.012 426 D CA 0.675 54.600 54.000 -0.125 0.000 0.905 426 D CB 0.322 41.035 40.800 -0.146 0.000 0.895 426 D HN 0.191 nan 8.370 nan 0.000 0.532 427 S N 0.085 115.735 115.700 -0.083 0.000 2.411 427 S HA 0.457 4.926 4.470 -0.000 0.000 0.304 427 S C 0.109 174.682 174.600 -0.045 0.000 1.098 427 S CA -0.008 58.154 58.200 -0.064 0.000 1.068 427 S CB 0.485 63.626 63.200 -0.098 0.000 1.032 427 S HN 0.376 nan 8.310 nan 0.000 0.511 428 A N 3.101 125.885 122.820 -0.060 0.000 2.362 428 A HA -0.228 4.092 4.320 -0.000 0.000 0.290 428 A C 0.617 178.143 177.584 -0.096 0.000 1.441 428 A CA 1.345 53.312 52.037 -0.116 0.000 0.743 428 A CB -2.273 16.679 19.000 -0.080 0.000 1.125 428 A HN 1.176 nan 8.150 nan 0.000 0.378 429 Y N -1.390 118.853 120.300 -0.096 0.000 2.373 429 Y HA 0.189 4.739 4.550 -0.000 0.000 0.293 429 Y C -0.527 175.317 175.900 -0.093 0.000 1.129 429 Y CA 0.421 58.455 58.100 -0.111 0.000 1.226 429 Y CB -1.488 36.893 38.460 -0.132 0.000 1.000 429 Y HN 0.410 nan 8.280 nan 0.000 0.549 430 P HA -0.159 nan 4.420 nan 0.000 0.215 430 P C 0.975 178.242 177.300 -0.055 0.000 1.153 430 P CA 2.410 65.424 63.100 -0.143 0.000 0.853 430 P CB -0.036 31.557 31.700 -0.178 0.000 0.788 431 E N -0.431 119.734 120.200 -0.059 0.000 2.153 431 E HA -0.191 4.158 4.350 -0.000 0.000 0.194 431 E C 1.873 178.459 176.600 -0.024 0.000 0.988 431 E CA 0.715 57.105 56.400 -0.017 0.000 0.811 431 E CB -0.520 29.172 29.700 -0.013 0.000 0.746 431 E HN 0.263 nan 8.360 nan 0.000 0.466 432 E N 1.326 121.504 120.200 -0.036 0.000 2.038 432 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 432 E C 2.284 178.794 176.600 -0.150 0.000 1.000 432 E CA 0.809 57.182 56.400 -0.045 0.000 0.803 432 E CB -0.302 29.381 29.700 -0.029 0.000 0.750 432 E HN 0.291 nan 8.360 nan 0.000 0.448 433 L N 0.518 121.598 121.223 -0.239 0.000 2.079 433 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 433 L C 2.586 179.116 176.870 -0.565 0.000 1.081 433 L CA 1.032 55.556 54.840 -0.527 0.000 0.752 433 L CB -0.427 41.087 42.059 -0.908 0.000 0.896 433 L HN 0.032 nan 8.230 nan 0.000 0.433 434 S N -0.468 115.050 115.700 -0.304 0.000 2.344 434 S HA -0.184 4.286 4.470 -0.000 0.000 0.217 434 S C 2.058 176.666 174.600 0.013 0.000 1.033 434 S CA 1.232 59.424 58.200 -0.013 0.000 1.017 434 S CB -0.196 63.066 63.200 0.103 0.000 0.941 434 S HN 0.323 nan 8.310 nan 0.000 0.430 435 R N 0.287 120.805 120.500 0.030 0.000 2.113 435 R HA -0.120 4.220 4.340 -0.000 0.000 0.244 435 R C 2.236 178.602 176.300 0.111 0.000 1.142 435 R CA 1.625 57.801 56.100 0.126 0.000 0.953 435 R CB -0.805 29.634 30.300 0.231 0.000 0.860 435 R HN 0.255 nan 8.270 nan 0.000 0.438 436 V N 0.621 120.446 119.914 -0.148 0.000 2.343 436 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 436 V C 2.368 178.406 176.094 -0.093 0.000 1.051 436 V CA 2.347 64.410 62.300 -0.395 0.000 1.036 436 V CB -0.621 30.861 31.823 -0.568 0.000 0.654 436 V HN 0.605 nan 8.190 nan 0.000 0.451 437 T N -1.626 112.893 114.554 -0.058 0.000 3.014 437 T HA 0.063 4.413 4.350 -0.000 0.000 0.263 437 T C 1.967 176.693 174.700 0.042 0.000 1.078 437 T CA 0.978 63.091 62.100 0.022 0.000 1.135 437 T CB -0.276 68.651 68.868 0.099 0.000 0.895 437 T HN 0.435 nan 8.240 nan 0.000 0.480 438 A N 2.270 125.127 122.820 0.061 0.000 1.873 438 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 438 A C 2.558 180.154 177.584 0.020 0.000 1.193 438 A CA 1.966 54.038 52.037 0.059 0.000 0.629 438 A CB -1.299 17.753 19.000 0.086 0.000 0.826 438 A HN 0.484 nan 8.150 nan 0.000 0.447 439 S N -1.203 114.530 115.700 0.056 0.000 2.571 439 S HA 0.216 4.686 4.470 -0.000 0.000 0.245 439 S C 1.486 175.834 174.600 -0.420 0.000 0.976 439 S CA 1.153 59.325 58.200 -0.046 0.000 0.954 439 S CB -0.648 62.725 63.200 0.287 0.000 0.756 439 S HN 1.711 nan 8.310 nan 0.000 0.535 440 G N 0.454 109.091 108.800 -0.272 0.000 2.168 440 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 440 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 440 G C -0.055 174.648 174.900 -0.329 0.000 0.977 440 G CA 0.060 44.977 45.100 -0.305 0.000 0.659 440 G HN 0.455 nan 8.290 nan 0.000 0.533 441 F N 1.987 121.959 119.950 0.036 0.000 2.399 441 F HA 0.521 5.048 4.527 -0.000 0.000 0.334 441 F C -1.339 174.432 175.800 -0.048 0.000 1.097 441 F CA -2.966 55.035 58.000 0.002 0.000 1.076 441 F CB 0.971 39.972 39.000 0.001 0.000 1.162 441 F HN -0.171 nan 8.300 nan 0.000 0.495 442 P HA 0.013 nan 4.420 nan 0.000 0.265 442 P C -0.679 176.561 177.300 -0.100 0.000 1.187 442 P CA 0.211 63.317 63.100 0.009 0.000 0.766 442 P CB 1.348 33.038 31.700 -0.016 0.000 0.820 443 V N 4.616 124.412 119.914 -0.196 0.000 2.789 443 V HA 0.522 4.642 4.120 -0.000 0.000 0.311 443 V C -0.501 175.260 176.094 -0.556 0.000 1.073 443 V CA -1.005 61.107 62.300 -0.314 0.000 0.921 443 V CB 1.890 33.563 31.823 -0.251 0.000 1.009 443 V HN 0.332 nan 8.190 nan 0.000 0.426 444 I N 5.879 126.151 120.570 -0.496 0.000 2.509 444 I HA 0.465 4.635 4.170 -0.000 0.000 0.293 444 I C -1.192 174.744 176.117 -0.302 0.000 1.020 444 I CA -0.835 60.141 61.300 -0.540 0.000 1.088 444 I CB 1.982 39.702 38.000 -0.467 0.000 1.267 444 I HN 0.452 nan 8.210 nan 0.000 0.430 445 L N 5.799 126.887 121.223 -0.225 0.000 2.307 445 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 445 L C 0.530 177.525 176.870 0.207 0.000 1.023 445 L CA 0.524 55.373 54.840 0.015 0.000 0.810 445 L CB 1.612 43.741 42.059 0.117 0.000 1.231 445 L HN 0.693 nan 8.230 nan 0.000 0.423 446 S N 2.520 118.364 115.700 0.240 0.000 2.679 446 S HA 0.236 4.706 4.470 -0.000 0.000 0.258 446 S C 1.576 176.352 174.600 0.292 0.000 1.068 446 S CA 0.206 58.675 58.200 0.448 0.000 1.115 446 S CB -0.062 63.526 63.200 0.647 0.000 1.078 446 S HN 0.745 nan 8.310 nan 0.000 0.603 447 A N 3.535 126.309 122.820 -0.077 0.000 1.915 447 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 447 A C -0.145 177.184 177.584 -0.424 0.000 1.198 447 A CA 2.185 53.995 52.037 -0.378 0.000 0.647 447 A CB -1.886 16.753 19.000 -0.602 0.000 0.825 447 A HN 0.622 nan 8.150 nan 0.000 0.456 448 P HA 0.036 nan 4.420 nan 0.000 0.257 448 P C -0.407 176.898 177.300 0.008 0.000 1.325 448 P CA 0.244 63.132 63.100 -0.353 0.000 0.850 448 P CB 0.004 31.373 31.700 -0.552 0.000 1.324 449 W N -0.529 120.901 121.300 0.217 0.000 1.894 449 W HA 0.287 4.947 4.660 -0.000 0.000 0.342 449 W C -0.575 176.031 176.519 0.145 0.000 0.861 449 W CA -0.847 56.553 57.345 0.091 0.000 2.584 449 W CB -0.487 29.020 29.460 0.079 0.000 1.373 449 W HN -0.111 nan 8.180 nan 0.000 0.599 450 Y N 1.550 121.951 120.300 0.169 0.000 2.627 450 Y HA 0.150 4.700 4.550 -0.000 0.000 0.347 450 Y C 1.528 177.492 175.900 0.107 0.000 1.099 450 Y CA -0.275 57.928 58.100 0.172 0.000 1.408 450 Y CB -0.041 38.558 38.460 0.231 0.000 1.247 450 Y HN -0.103 nan 8.280 nan 0.000 0.506 451 L N 1.614 122.837 121.223 -0.001 0.000 2.456 451 L HA -0.152 4.188 4.340 -0.000 0.000 0.224 451 L C 1.693 178.607 176.870 0.073 0.000 1.148 451 L CA 1.004 55.832 54.840 -0.020 0.000 0.825 451 L CB -0.174 41.773 42.059 -0.186 0.000 0.937 451 L HN 0.575 nan 8.230 nan 0.000 0.450 452 D N 0.633 121.097 120.400 0.107 0.000 2.277 452 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 452 D C 1.215 177.629 176.300 0.189 0.000 0.962 452 D CA 0.422 54.516 54.000 0.156 0.000 0.865 452 D CB -0.178 40.753 40.800 0.219 0.000 0.939 452 D HN 0.311 nan 8.370 nan 0.000 0.510 453 L N 2.630 123.998 121.223 0.242 0.000 2.416 453 L HA 0.226 4.565 4.340 -0.000 0.000 0.243 453 L C 0.798 177.787 176.870 0.200 0.000 1.373 453 L CA -0.603 54.364 54.840 0.212 0.000 1.227 453 L CB -0.756 41.450 42.059 0.246 0.000 1.428 453 L HN 0.069 nan 8.230 nan 0.000 0.425 454 I N -0.719 119.940 120.570 0.148 0.000 2.993 454 I HA 0.404 4.574 4.170 -0.000 0.000 0.286 454 I C 0.499 176.685 176.117 0.115 0.000 1.215 454 I CA 0.182 61.565 61.300 0.138 0.000 1.393 454 I CB 0.870 38.930 38.000 0.099 0.000 1.371 454 I HN 0.467 nan 8.210 nan 0.000 0.602 455 S N 2.635 118.407 115.700 0.120 0.000 2.565 455 S HA 0.297 4.767 4.470 -0.000 0.000 0.274 455 S C -0.916 173.773 174.600 0.149 0.000 1.144 455 S CA -0.925 57.348 58.200 0.121 0.000 0.849 455 S CB 0.512 63.769 63.200 0.096 0.000 1.103 455 S HN 0.791 nan 8.310 nan 0.000 0.455 456 Y N 2.629 122.954 120.300 0.041 0.000 2.717 456 Y HA 0.409 4.959 4.550 -0.000 0.000 0.330 456 Y C 1.009 176.942 175.900 0.056 0.000 1.217 456 Y CA 2.158 60.288 58.100 0.049 0.000 1.506 456 Y CB -0.372 38.111 38.460 0.039 0.000 1.268 456 Y HN 1.786 nan 8.280 nan 0.000 0.561 457 G N 4.765 113.190 108.800 -0.626 0.000 2.698 457 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.225 457 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.225 457 G C -0.608 174.194 174.900 -0.163 0.000 1.345 457 G CA -0.381 44.384 45.100 -0.559 0.000 0.871 457 G HN 0.751 nan 8.290 nan 0.000 0.540 458 Q N 1.036 120.773 119.800 -0.104 0.000 2.892 458 Q HA 0.064 4.403 4.340 -0.000 0.000 0.237 458 Q C 1.370 177.261 176.000 -0.183 0.000 1.157 458 Q CA 0.696 56.499 55.803 -0.000 0.000 0.939 458 Q CB -0.204 28.523 28.738 -0.018 0.000 1.715 458 Q HN 0.627 nan 8.270 nan 0.000 0.451 459 D N -0.217 120.124 120.400 -0.098 0.000 2.350 459 D HA -0.205 4.435 4.640 -0.000 0.000 0.216 459 D C 1.475 177.543 176.300 -0.386 0.000 0.968 459 D CA 0.386 54.231 54.000 -0.259 0.000 0.894 459 D CB -0.442 40.232 40.800 -0.210 0.000 0.909 459 D HN 0.654 nan 8.370 nan 0.000 0.520 460 W N 1.819 123.080 121.300 -0.066 0.000 2.421 460 W HA -0.030 4.629 4.660 -0.000 0.000 0.270 460 W C 1.326 177.939 176.519 0.157 0.000 1.233 460 W CA 0.194 57.610 57.345 0.118 0.000 1.226 460 W CB -0.760 28.806 29.460 0.175 0.000 1.121 460 W HN -0.032 nan 8.180 nan 0.000 0.579 461 R N 1.208 121.050 120.500 -1.098 0.000 2.096 461 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 461 R C 2.352 178.515 176.300 -0.228 0.000 1.127 461 R CA 1.816 57.379 56.100 -0.896 0.000 0.968 461 R CB -0.557 29.187 30.300 -0.926 0.000 0.861 461 R HN 0.150 nan 8.270 nan 0.000 0.440 462 K N 0.253 120.502 120.400 -0.251 0.000 2.026 462 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 462 K C 1.746 178.428 176.600 0.135 0.000 1.048 462 K CA 1.442 57.662 56.287 -0.111 0.000 0.929 462 K CB -0.061 32.294 32.500 -0.242 0.000 0.713 462 K HN 0.076 nan 8.250 nan 0.000 0.439 463 Y N -0.370 120.128 120.300 0.329 0.000 2.114 463 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 463 Y C 2.345 178.609 175.900 0.606 0.000 1.143 463 Y CA 1.196 59.629 58.100 0.556 0.000 1.135 463 Y CB -1.357 37.413 38.460 0.518 0.000 0.980 463 Y HN 0.162 nan 8.280 nan 0.000 0.499 464 Y N 1.208 121.837 120.300 0.550 0.000 2.139 464 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 464 Y C 2.201 178.313 175.900 0.354 0.000 1.179 464 Y CA 1.936 60.320 58.100 0.472 0.000 1.161 464 Y CB -0.362 38.404 38.460 0.510 0.000 0.970 464 Y HN 0.059 nan 8.280 nan 0.000 0.511 465 K N -0.298 120.283 120.400 0.303 0.000 2.283 465 K HA -0.030 4.289 4.320 -0.000 0.000 0.202 465 K C 0.411 177.101 176.600 0.150 0.000 1.048 465 K CA 0.537 56.919 56.287 0.159 0.000 0.948 465 K CB -0.268 32.304 32.500 0.120 0.000 0.742 465 K HN 0.006 nan 8.250 nan 0.000 0.458 466 V N 2.789 122.855 119.914 0.254 0.000 2.681 466 V HA -0.123 3.997 4.120 -0.000 0.000 0.306 466 V C 0.253 176.464 176.094 0.196 0.000 1.077 466 V CA 0.489 62.928 62.300 0.232 0.000 1.224 466 V CB 0.389 32.388 31.823 0.293 0.000 0.879 466 V HN 0.229 nan 8.190 nan 0.000 0.494 467 E N 8.196 128.469 120.200 0.122 0.000 2.102 467 E HA 0.399 4.749 4.350 -0.000 0.000 0.263 467 E C -2.010 174.632 176.600 0.070 0.000 0.894 467 E CA -2.418 54.039 56.400 0.094 0.000 0.746 467 E CB 1.723 31.444 29.700 0.035 0.000 1.129 467 E HN 0.328 nan 8.360 nan 0.000 0.416 468 P HA -0.056 nan 4.420 nan 0.000 0.222 468 P C 0.749 177.922 177.300 -0.212 0.000 1.147 468 P CA 0.777 63.822 63.100 -0.091 0.000 0.790 468 P CB 0.282 31.840 31.700 -0.238 0.000 0.780 469 L N -0.980 120.130 121.223 -0.189 0.000 2.558 469 L HA 0.058 4.398 4.340 -0.000 0.000 0.225 469 L C 0.163 176.782 176.870 -0.419 0.000 1.128 469 L CA 0.420 55.050 54.840 -0.350 0.000 0.868 469 L CB -0.544 41.349 42.059 -0.276 0.000 1.006 469 L HN -0.125 nan 8.230 nan 0.000 0.454 470 D N 2.142 122.441 120.400 -0.168 0.000 2.606 470 D HA 0.132 4.771 4.640 -0.000 0.000 0.234 470 D C -0.191 176.103 176.300 -0.010 0.000 1.140 470 D CA 0.540 54.467 54.000 -0.122 0.000 1.182 470 D CB -0.564 40.201 40.800 -0.058 0.000 1.130 470 D HN 0.121 nan 8.370 nan 0.000 0.485 471 F N -2.289 117.614 119.950 -0.079 0.000 2.664 471 F HA 0.684 5.210 4.527 -0.000 0.000 0.317 471 F C 0.461 176.237 175.800 -0.041 0.000 1.108 471 F CA -1.779 56.183 58.000 -0.064 0.000 0.957 471 F CB 0.709 39.685 39.000 -0.040 0.000 1.365 471 F HN -0.071 nan 8.300 nan 0.000 0.475 472 G N -0.130 108.785 108.800 0.192 0.000 2.355 472 G HA2 0.526 4.486 3.960 -0.000 0.000 0.276 472 G HA3 0.526 4.486 3.960 -0.000 0.000 0.276 472 G C -0.439 174.550 174.900 0.147 0.000 1.198 472 G CA -0.138 45.011 45.100 0.082 0.000 0.876 472 G HN 1.349 nan 8.290 nan 0.000 0.478 473 G N 0.755 109.564 108.800 0.016 0.000 2.556 473 G HA2 0.602 4.562 3.960 -0.000 0.000 0.294 473 G HA3 0.602 4.562 3.960 -0.000 0.000 0.294 473 G C -0.186 174.713 174.900 -0.001 0.000 1.516 473 G CA 0.054 45.193 45.100 0.065 0.000 0.824 473 G HN 1.056 nan 8.290 nan 0.000 0.535 474 T N -0.592 113.980 114.554 0.030 0.000 2.748 474 T HA 0.240 4.589 4.350 -0.000 0.000 0.304 474 T C 1.445 176.148 174.700 0.006 0.000 1.041 474 T CA 0.294 62.401 62.100 0.011 0.000 1.033 474 T CB 1.030 69.911 68.868 0.022 0.000 0.995 474 T HN 0.406 nan 8.240 nan 0.000 0.536 475 Q N 1.060 120.858 119.800 -0.002 0.000 1.943 475 Q HA -0.157 4.183 4.340 -0.000 0.000 0.213 475 Q C 2.326 178.344 176.000 0.029 0.000 1.017 475 Q CA 2.203 58.007 55.803 0.002 0.000 0.874 475 Q CB -0.668 28.070 28.738 -0.001 0.000 0.960 475 Q HN 0.825 nan 8.270 nan 0.000 0.417 476 K N 0.302 120.722 120.400 0.033 0.000 2.160 476 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 476 K C 2.152 178.797 176.600 0.074 0.000 1.047 476 K CA 1.325 57.640 56.287 0.047 0.000 0.930 476 K CB -0.134 32.386 32.500 0.034 0.000 0.720 476 K HN 0.327 nan 8.250 nan 0.000 0.450 477 Q N 1.353 121.203 119.800 0.082 0.000 2.030 477 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 477 Q C 1.741 177.867 176.000 0.211 0.000 0.986 477 Q CA 1.670 57.554 55.803 0.135 0.000 0.843 477 Q CB 0.168 28.995 28.738 0.149 0.000 0.904 477 Q HN 0.196 nan 8.270 nan 0.000 0.420 478 K N -0.106 120.397 120.400 0.172 0.000 2.155 478 K HA -0.149 4.171 4.320 -0.000 0.000 0.203 478 K C 2.040 178.791 176.600 0.251 0.000 1.052 478 K CA 1.164 57.579 56.287 0.213 0.000 0.948 478 K CB 0.024 32.522 32.500 -0.003 0.000 0.728 478 K HN 0.313 nan 8.250 nan 0.000 0.448 479 Q N 0.647 120.548 119.800 0.169 0.000 2.368 479 Q HA -0.083 4.257 4.340 -0.000 0.000 0.210 479 Q C 1.539 177.656 176.000 0.195 0.000 0.982 479 Q CA 0.806 56.708 55.803 0.165 0.000 0.884 479 Q CB -0.067 28.732 28.738 0.102 0.000 0.933 479 Q HN 0.301 nan 8.270 nan 0.000 0.460 480 L N -0.535 120.812 121.223 0.206 0.000 2.599 480 L HA 0.081 4.420 4.340 -0.000 0.000 0.230 480 L C 0.296 177.279 176.870 0.189 0.000 1.141 480 L CA -0.394 54.545 54.840 0.166 0.000 0.877 480 L CB 0.077 42.210 42.059 0.123 0.000 1.009 480 L HN 0.160 nan 8.230 nan 0.000 0.447 481 F N 1.811 121.856 119.950 0.159 0.000 2.404 481 F HA 0.227 4.754 4.527 -0.000 0.000 0.359 481 F C 1.084 176.952 175.800 0.114 0.000 1.134 481 F CA -0.842 57.232 58.000 0.123 0.000 1.160 481 F CB 0.534 39.685 39.000 0.252 0.000 1.186 481 F HN -0.021 nan 8.300 nan 0.000 0.526 482 I N 2.909 123.348 120.570 -0.218 0.000 3.956 482 I HA 0.670 4.840 4.170 -0.000 0.000 0.333 482 I C 0.761 176.807 176.117 -0.118 0.000 1.302 482 I CA 0.347 61.630 61.300 -0.027 0.000 1.122 482 I CB -0.293 37.677 38.000 -0.050 0.000 1.013 482 I HN 0.660 nan 8.210 nan 0.000 0.405 483 G N 0.284 108.716 108.800 -0.615 0.000 2.334 483 G HA2 0.420 4.380 3.960 -0.000 0.000 0.249 483 G HA3 0.420 4.380 3.960 -0.000 0.000 0.249 483 G C -0.822 173.884 174.900 -0.322 0.000 1.327 483 G CA -0.308 44.554 45.100 -0.397 0.000 0.979 483 G HN 0.586 nan 8.290 nan 0.000 0.471 484 G N -1.403 107.456 108.800 0.098 0.000 2.682 484 G HA2 0.718 4.677 3.960 -0.000 0.000 0.303 484 G HA3 0.718 4.677 3.960 -0.000 0.000 0.303 484 G C -1.779 173.340 174.900 0.365 0.000 1.341 484 G CA -0.137 45.144 45.100 0.302 0.000 0.784 484 G HN 0.723 nan 8.290 nan 0.000 0.497 485 E N -1.008 119.446 120.200 0.423 0.000 2.343 485 E HA 0.549 4.899 4.350 -0.000 0.000 0.278 485 E C -0.627 176.134 176.600 0.268 0.000 0.910 485 E CA -0.890 55.700 56.400 0.317 0.000 0.757 485 E CB 2.586 32.471 29.700 0.308 0.000 1.218 485 E HN 0.742 nan 8.360 nan 0.000 0.435 486 A N 1.447 124.305 122.820 0.063 0.000 2.310 486 A HA 0.544 4.864 4.320 -0.000 0.000 0.299 486 A C -0.577 176.877 177.584 -0.217 0.000 1.147 486 A CA -0.358 51.630 52.037 -0.081 0.000 0.818 486 A CB 0.541 19.396 19.000 -0.242 0.000 1.096 486 A HN 0.665 nan 8.150 nan 0.000 0.495 487 C N 1.995 121.122 119.300 -0.288 0.000 2.369 487 C HA 0.589 5.049 4.460 -0.000 0.000 0.322 487 C C -0.475 174.193 174.990 -0.537 0.000 1.258 487 C CA -0.286 58.389 59.018 -0.570 0.000 1.487 487 C CB 0.545 27.758 27.740 -0.878 0.000 2.165 487 C HN 0.783 nan 8.230 nan 0.000 0.483 488 L N 4.470 125.316 121.223 -0.629 0.000 2.408 488 L HA 0.491 4.831 4.340 -0.000 0.000 0.257 488 L C -0.729 175.838 176.870 -0.505 0.000 1.053 488 L CA -0.037 54.539 54.840 -0.439 0.000 0.922 488 L CB 0.026 41.877 42.059 -0.348 0.000 1.261 488 L HN 0.749 nan 8.230 nan 0.000 0.458 489 W N 2.584 123.736 121.300 -0.247 0.000 2.137 489 W HA 0.428 5.087 4.660 -0.000 0.000 0.344 489 W C 1.459 177.930 176.519 -0.079 0.000 1.286 489 W CA 0.127 57.347 57.345 -0.207 0.000 1.240 489 W CB 0.800 30.131 29.460 -0.215 0.000 1.141 489 W HN 0.631 nan 8.180 nan 0.000 0.579 490 G N 0.426 109.342 108.800 0.194 0.000 3.233 490 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.234 490 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.234 490 G C 0.921 175.949 174.900 0.212 0.000 1.137 490 G CA -0.130 45.079 45.100 0.181 0.000 0.763 490 G HN 0.502 nan 8.290 nan 0.000 0.549 491 E N 0.045 120.292 120.200 0.079 0.000 2.130 491 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 491 E C 0.846 177.195 176.600 -0.419 0.000 0.998 491 E CA 1.362 57.623 56.400 -0.232 0.000 0.806 491 E CB -0.167 29.264 29.700 -0.447 0.000 0.738 491 E HN 0.669 nan 8.360 nan 0.000 0.459 492 Y N -1.526 118.885 120.300 0.185 0.000 2.500 492 Y HA 0.288 4.838 4.550 -0.000 0.000 0.246 492 Y C -0.198 175.705 175.900 0.005 0.000 1.146 492 Y CA -0.375 57.790 58.100 0.109 0.000 1.230 492 Y CB 0.990 39.498 38.460 0.081 0.000 1.214 492 Y HN -0.223 nan 8.280 nan 0.000 0.526 493 V N 2.224 122.188 119.914 0.084 0.000 2.459 493 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 493 V C -0.547 175.433 176.094 -0.190 0.000 1.029 493 V CA -0.649 61.634 62.300 -0.028 0.000 0.874 493 V CB 1.554 33.386 31.823 0.016 0.000 0.985 493 V HN 0.302 nan 8.190 nan 0.000 0.438 494 D N 3.753 124.021 120.400 -0.220 0.000 2.867 494 D HA 0.520 5.160 4.640 -0.000 0.000 0.308 494 D C 1.031 177.294 176.300 -0.062 0.000 1.202 494 D CA 0.005 53.910 54.000 -0.157 0.000 1.035 494 D CB 1.237 41.864 40.800 -0.288 0.000 1.427 494 D HN 0.462 nan 8.370 nan 0.000 0.570 495 A N -0.724 122.084 122.820 -0.019 0.000 2.093 495 A HA -0.144 4.176 4.320 -0.000 0.000 0.222 495 A C 1.923 179.499 177.584 -0.013 0.000 1.162 495 A CA 3.067 55.099 52.037 -0.009 0.000 0.655 495 A CB -1.544 17.463 19.000 0.012 0.000 0.805 495 A HN 0.741 nan 8.150 nan 0.000 0.461 496 T N -1.836 112.703 114.554 -0.025 0.000 2.985 496 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 496 T C 1.082 175.775 174.700 -0.012 0.000 1.076 496 T CA 1.210 63.301 62.100 -0.015 0.000 1.135 496 T CB -0.304 68.554 68.868 -0.017 0.000 0.890 496 T HN 0.659 nan 8.240 nan 0.000 0.480 497 N N 0.097 118.784 118.700 -0.022 0.000 2.160 497 N HA 0.212 4.952 4.740 -0.000 0.000 0.226 497 N C 1.251 176.754 175.510 -0.012 0.000 1.256 497 N CA -0.255 52.790 53.050 -0.009 0.000 0.890 497 N CB -0.431 38.054 38.487 -0.003 0.000 1.116 497 N HN 0.398 nan 8.380 nan 0.000 0.517 498 L N 0.512 121.722 121.223 -0.021 0.000 2.017 498 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 498 L C 1.677 178.529 176.870 -0.029 0.000 1.073 498 L CA 1.643 56.460 54.840 -0.037 0.000 0.745 498 L CB -0.546 41.485 42.059 -0.046 0.000 0.894 498 L HN 0.089 nan 8.230 nan 0.000 0.432 499 T N 0.701 115.272 114.554 0.029 0.000 2.701 499 T HA -0.037 4.313 4.350 -0.000 0.000 0.263 499 T C -0.831 173.947 174.700 0.130 0.000 1.040 499 T CA 1.523 63.699 62.100 0.128 0.000 1.147 499 T CB -1.123 67.826 68.868 0.134 0.000 0.865 499 T HN 0.379 nan 8.240 nan 0.000 0.426 500 P HA -0.006 nan 4.420 nan 0.000 0.223 500 P C 1.320 178.636 177.300 0.028 0.000 1.151 500 P CA 0.975 64.113 63.100 0.063 0.000 0.787 500 P CB 0.014 31.740 31.700 0.042 0.000 0.788 501 R N -0.258 120.237 120.500 -0.009 0.000 2.073 501 R HA 0.016 4.355 4.340 -0.000 0.000 0.229 501 R C 2.431 178.665 176.300 -0.110 0.000 1.120 501 R CA 0.744 56.827 56.100 -0.030 0.000 0.967 501 R CB -0.797 29.488 30.300 -0.025 0.000 0.862 501 R HN 0.106 nan 8.270 nan 0.000 0.436 502 L N -0.445 120.623 121.223 -0.258 0.000 1.988 502 L HA -0.051 4.288 4.340 -0.000 0.000 0.207 502 L C 0.112 176.620 176.870 -0.603 0.000 1.071 502 L CA 1.003 55.472 54.840 -0.619 0.000 0.744 502 L CB -0.049 41.357 42.059 -1.088 0.000 0.893 502 L HN 0.176 nan 8.230 nan 0.000 0.433 503 W N -0.741 120.529 121.300 -0.050 0.000 2.469 503 W HA 0.317 4.977 4.660 -0.000 0.000 0.320 503 W C -1.805 174.671 176.519 -0.072 0.000 1.086 503 W CA -1.668 55.639 57.345 -0.063 0.000 1.211 503 W CB 0.058 29.466 29.460 -0.087 0.000 1.298 503 W HN -0.126 nan 8.180 nan 0.000 0.525 504 P HA 0.099 nan 4.420 nan 0.000 0.262 504 P C 1.079 178.447 177.300 0.114 0.000 1.304 504 P CA 0.293 63.459 63.100 0.111 0.000 0.859 504 P CB 0.324 31.920 31.700 -0.174 0.000 1.310 505 R N 0.470 121.035 120.500 0.108 0.000 2.096 505 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 505 R C 2.113 178.514 176.300 0.168 0.000 1.127 505 R CA 1.570 57.811 56.100 0.234 0.000 0.968 505 R CB -0.976 29.495 30.300 0.286 0.000 0.861 505 R HN 0.152 nan 8.270 nan 0.000 0.440 506 A N 0.694 123.459 122.820 -0.091 0.000 2.019 506 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 506 A C 2.138 179.925 177.584 0.338 0.000 1.164 506 A CA 1.479 53.434 52.037 -0.137 0.000 0.644 506 A CB -0.316 18.219 19.000 -0.776 0.000 0.805 506 A HN 0.208 nan 8.150 nan 0.000 0.449 507 S N -0.043 115.939 115.700 0.469 0.000 2.400 507 S HA -0.086 4.384 4.470 -0.000 0.000 0.232 507 S C 2.233 177.264 174.600 0.719 0.000 1.025 507 S CA 1.114 59.687 58.200 0.622 0.000 0.993 507 S CB -0.394 62.940 63.200 0.224 0.000 0.808 507 S HN 0.810 nan 8.310 nan 0.000 0.478 508 A N 1.098 124.273 122.820 0.592 0.000 1.877 508 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 508 A C 2.321 180.271 177.584 0.610 0.000 1.186 508 A CA 1.566 54.095 52.037 0.820 0.000 0.620 508 A CB -0.826 18.701 19.000 0.878 0.000 0.822 508 A HN 0.363 nan 8.150 nan 0.000 0.443 509 V N -0.001 120.076 119.914 0.272 0.000 2.427 509 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 509 V C 2.804 178.860 176.094 -0.065 0.000 1.051 509 V CA 1.626 63.813 62.300 -0.188 0.000 1.048 509 V CB -1.554 29.896 31.823 -0.621 0.000 0.666 509 V HN 0.609 nan 8.190 nan 0.000 0.456 510 G N 0.016 108.900 108.800 0.139 0.000 2.491 510 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.218 510 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.218 510 G C 1.524 176.409 174.900 -0.024 0.000 1.180 510 G CA 1.277 46.247 45.100 -0.215 0.000 0.774 510 G HN 0.593 nan 8.290 nan 0.000 0.562 511 E N -0.059 120.241 120.200 0.166 0.000 2.047 511 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 511 E C 2.508 179.147 176.600 0.066 0.000 0.987 511 E CA 1.068 57.447 56.400 -0.034 0.000 0.799 511 E CB -0.130 29.375 29.700 -0.326 0.000 0.752 511 E HN 0.252 nan 8.360 nan 0.000 0.449 512 R N 0.592 121.163 120.500 0.117 0.000 2.117 512 R HA -0.098 4.242 4.340 -0.000 0.000 0.243 512 R C 2.019 178.446 176.300 0.211 0.000 1.143 512 R CA 1.538 57.699 56.100 0.102 0.000 0.968 512 R CB -0.506 29.888 30.300 0.155 0.000 0.863 512 R HN 0.336 nan 8.270 nan 0.000 0.444 513 L N -1.078 120.255 121.223 0.183 0.000 2.509 513 L HA 0.001 4.340 4.340 -0.000 0.000 0.222 513 L C 1.953 179.007 176.870 0.307 0.000 1.123 513 L CA 0.219 55.260 54.840 0.336 0.000 0.856 513 L CB -0.259 41.893 42.059 0.154 0.000 0.985 513 L HN 0.387 nan 8.230 nan 0.000 0.456 514 W N 0.136 121.438 121.300 0.002 0.000 2.728 514 W HA 0.160 4.820 4.660 -0.000 0.000 0.270 514 W C 0.955 177.429 176.519 -0.075 0.000 1.150 514 W CA 0.118 57.438 57.345 -0.040 0.000 1.518 514 W CB 0.153 29.564 29.460 -0.082 0.000 1.069 514 W HN -0.115 nan 8.180 nan 0.000 0.590 515 S N 1.407 117.233 115.700 0.209 0.000 2.634 515 S HA 0.173 4.642 4.470 -0.000 0.000 0.261 515 S C 0.288 174.854 174.600 -0.056 0.000 1.271 515 S CA -0.430 57.825 58.200 0.092 0.000 0.985 515 S CB 1.108 64.341 63.200 0.055 0.000 0.968 515 S HN 0.009 nan 8.310 nan 0.000 0.568 516 S N 0.975 116.638 115.700 -0.062 0.000 2.573 516 S HA 0.058 4.528 4.470 -0.000 0.000 0.277 516 S C 1.445 176.004 174.600 -0.068 0.000 1.346 516 S CA -0.468 57.678 58.200 -0.090 0.000 1.034 516 S CB 0.402 63.562 63.200 -0.066 0.000 0.879 516 S HN 0.682 nan 8.310 nan 0.000 0.528 517 K N 1.393 121.744 120.400 -0.081 0.000 2.127 517 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 517 K C 0.997 177.576 176.600 -0.035 0.000 1.050 517 K CA 2.116 58.373 56.287 -0.051 0.000 0.929 517 K CB -0.125 32.338 32.500 -0.062 0.000 0.715 517 K HN 0.769 nan 8.250 nan 0.000 0.457 518 D N -0.556 119.825 120.400 -0.032 0.000 2.363 518 D HA -0.006 4.633 4.640 -0.000 0.000 0.214 518 D C -0.140 176.164 176.300 0.006 0.000 1.093 518 D CA -0.116 53.876 54.000 -0.013 0.000 0.837 518 D CB 0.112 40.903 40.800 -0.015 0.000 0.948 518 D HN -0.099 nan 8.370 nan 0.000 0.507 519 V N 2.067 121.982 119.914 0.002 0.000 2.341 519 V HA 0.165 4.285 4.120 -0.000 0.000 0.248 519 V C 1.103 177.240 176.094 0.071 0.000 1.107 519 V CA -0.012 62.311 62.300 0.040 0.000 1.069 519 V CB -0.665 31.173 31.823 0.025 0.000 1.177 519 V HN 0.317 nan 8.190 nan 0.000 0.492 520 R N 1.233 121.808 120.500 0.125 0.000 2.519 520 R HA 0.238 4.578 4.340 -0.000 0.000 0.375 520 R C 0.061 176.540 176.300 0.299 0.000 0.926 520 R CA -0.649 55.580 56.100 0.216 0.000 1.166 520 R CB 0.072 30.418 30.300 0.077 0.000 1.626 520 R HN 0.503 nan 8.270 nan 0.000 0.529 521 D N 1.530 122.063 120.400 0.221 0.000 2.502 521 D HA -0.049 4.591 4.640 -0.000 0.000 0.249 521 D C 1.162 177.606 176.300 0.241 0.000 1.188 521 D CA 0.123 54.235 54.000 0.188 0.000 0.890 521 D CB 0.807 41.686 40.800 0.132 0.000 1.140 521 D HN -0.045 nan 8.370 nan 0.000 0.505 522 M N 2.831 122.556 119.600 0.208 0.000 2.080 522 M HA -0.128 4.352 4.480 -0.000 0.000 0.260 522 M C 1.316 177.749 176.300 0.223 0.000 1.068 522 M CA 1.398 56.821 55.300 0.205 0.000 1.109 522 M CB -0.760 31.905 32.600 0.107 0.000 1.342 522 M HN 0.476 nan 8.290 nan 0.000 0.405 523 D N -0.082 120.414 120.400 0.160 0.000 2.178 523 D HA -0.145 4.495 4.640 -0.000 0.000 0.202 523 D C 1.684 178.110 176.300 0.210 0.000 0.974 523 D CA 1.168 55.265 54.000 0.163 0.000 0.841 523 D CB -0.263 40.593 40.800 0.092 0.000 0.953 523 D HN 0.409 nan 8.370 nan 0.000 0.478 524 D N 0.019 120.527 120.400 0.180 0.000 2.137 524 D HA 0.018 4.658 4.640 -0.000 0.000 0.202 524 D C 1.989 178.407 176.300 0.196 0.000 0.970 524 D CA 1.197 55.292 54.000 0.159 0.000 0.837 524 D CB 0.046 40.921 40.800 0.124 0.000 0.981 524 D HN 0.038 nan 8.370 nan 0.000 0.475 525 A N -0.154 122.805 122.820 0.231 0.000 1.859 525 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 525 A C 2.242 179.962 177.584 0.227 0.000 1.198 525 A CA 1.844 54.045 52.037 0.274 0.000 0.629 525 A CB -1.557 17.462 19.000 0.031 0.000 0.830 525 A HN 0.504 nan 8.150 nan 0.000 0.446 526 Y N 0.823 121.234 120.300 0.186 0.000 2.040 526 Y HA -0.312 4.237 4.550 -0.000 0.000 0.275 526 Y C 2.273 178.152 175.900 -0.036 0.000 1.171 526 Y CA 2.356 60.497 58.100 0.068 0.000 1.123 526 Y CB -0.408 38.175 38.460 0.204 0.000 0.963 526 Y HN 0.506 nan 8.280 nan 0.000 0.493 527 D N -0.251 120.228 120.400 0.131 0.000 2.156 527 D HA -0.267 4.373 4.640 -0.000 0.000 0.190 527 D C 2.262 178.509 176.300 -0.088 0.000 0.998 527 D CA 2.235 56.242 54.000 0.012 0.000 0.842 527 D CB -0.195 40.665 40.800 0.099 0.000 0.974 527 D HN 0.395 nan 8.370 nan 0.000 0.447 528 R N -0.264 120.251 120.500 0.026 0.000 2.115 528 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 528 R C 2.523 178.792 176.300 -0.052 0.000 1.133 528 R CA 1.262 57.412 56.100 0.084 0.000 0.935 528 R CB -0.753 29.713 30.300 0.277 0.000 0.853 528 R HN 0.229 nan 8.270 nan 0.000 0.433 529 L N 1.107 122.171 121.223 -0.265 0.000 2.021 529 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 529 L C 2.512 178.998 176.870 -0.641 0.000 1.074 529 L CA 2.560 56.884 54.840 -0.860 0.000 0.760 529 L CB -1.013 40.245 42.059 -1.337 0.000 0.889 529 L HN 0.444 nan 8.230 nan 0.000 0.433 530 T N -3.275 110.900 114.554 -0.633 0.000 2.759 530 T HA -0.255 4.095 4.350 -0.000 0.000 0.269 530 T C 2.055 176.528 174.700 -0.378 0.000 1.042 530 T CA 1.612 63.377 62.100 -0.559 0.000 1.140 530 T CB -0.443 68.036 68.868 -0.648 0.000 0.864 530 T HN 0.345 nan 8.240 nan 0.000 0.455 531 R N -0.161 120.161 120.500 -0.297 0.000 2.062 531 R HA 0.053 4.393 4.340 -0.000 0.000 0.226 531 R C 2.572 178.758 176.300 -0.190 0.000 1.125 531 R CA 1.274 57.246 56.100 -0.213 0.000 0.966 531 R CB -0.568 29.643 30.300 -0.149 0.000 0.861 531 R HN 0.563 nan 8.270 nan 0.000 0.433 532 H N 0.948 119.849 119.070 -0.282 0.000 2.387 532 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 532 H C 2.065 177.203 175.328 -0.316 0.000 1.099 532 H CA 1.708 57.589 56.048 -0.279 0.000 1.315 532 H CB 0.042 29.612 29.762 -0.320 0.000 1.380 532 H HN -0.066 nan 8.280 nan 0.000 0.513 533 R N 0.069 120.290 120.500 -0.466 0.000 2.091 533 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 533 R C 2.196 178.291 176.300 -0.343 0.000 1.136 533 R CA 1.608 57.448 56.100 -0.432 0.000 0.959 533 R CB -1.090 28.996 30.300 -0.356 0.000 0.856 533 R HN 0.482 nan 8.270 nan 0.000 0.437 534 c N 0.100 118.525 118.600 -0.291 0.000 2.446 534 c HA -0.024 4.546 4.570 -0.000 0.000 0.277 534 c C 2.877 176.825 174.090 -0.236 0.000 1.275 534 c CA 0.889 57.078 56.329 -0.232 0.000 1.727 534 c CB -1.022 41.362 42.510 -0.210 0.000 2.010 534 c HN 0.555 nan 8.230 nan 0.000 0.486 535 R N 0.561 120.900 120.500 -0.269 0.000 2.096 535 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 535 R C 2.213 178.291 176.300 -0.370 0.000 1.139 535 R CA 1.968 57.891 56.100 -0.295 0.000 0.952 535 R CB -0.381 29.746 30.300 -0.289 0.000 0.854 535 R HN 0.469 nan 8.270 nan 0.000 0.436 536 M N -0.099 119.236 119.600 -0.441 0.000 2.073 536 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 536 M C 2.286 178.443 176.300 -0.239 0.000 1.070 536 M CA 2.017 57.089 55.300 -0.380 0.000 1.103 536 M CB -0.339 32.004 32.600 -0.428 0.000 1.321 536 M HN 0.096 nan 8.290 nan 0.000 0.405 537 V N 0.170 119.962 119.914 -0.203 0.000 2.255 537 V HA -0.298 3.821 4.120 -0.000 0.000 0.247 537 V C 2.137 178.162 176.094 -0.115 0.000 1.051 537 V CA 2.116 64.338 62.300 -0.131 0.000 1.018 537 V CB -0.859 30.896 31.823 -0.113 0.000 0.641 537 V HN 0.492 nan 8.190 nan 0.000 0.445 538 E N 0.027 120.144 120.200 -0.139 0.000 2.086 538 E HA -0.249 4.100 4.350 -0.000 0.000 0.200 538 E C 2.167 178.704 176.600 -0.104 0.000 1.012 538 E CA 1.436 57.768 56.400 -0.113 0.000 0.812 538 E CB -0.139 29.483 29.700 -0.130 0.000 0.743 538 E HN 0.563 nan 8.360 nan 0.000 0.453 539 R N -0.713 119.681 120.500 -0.176 0.000 2.328 539 R HA 0.056 4.396 4.340 -0.000 0.000 0.206 539 R C 0.964 177.269 176.300 0.009 0.000 0.990 539 R CA 0.499 56.525 56.100 -0.122 0.000 1.085 539 R CB 0.265 30.328 30.300 -0.395 0.000 0.998 539 R HN 0.274 nan 8.270 nan 0.000 0.484 540 G N 0.906 109.697 108.800 -0.015 0.000 2.131 540 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.223 540 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.223 540 G C -0.074 174.821 174.900 -0.008 0.000 0.990 540 G CA -0.559 44.545 45.100 0.007 0.000 0.671 540 G HN 0.160 nan 8.290 nan 0.000 0.521 541 I N 1.348 121.892 120.570 -0.043 0.000 2.312 541 I HA 0.580 4.749 4.170 -0.000 0.000 0.290 541 I C 1.049 177.134 176.117 -0.052 0.000 1.008 541 I CA -1.057 60.200 61.300 -0.071 0.000 1.226 541 I CB 0.815 38.709 38.000 -0.178 0.000 1.371 541 I HN 0.328 nan 8.210 nan 0.000 0.468 542 A N 6.083 128.898 122.820 -0.008 0.000 3.046 542 A HA 0.497 4.817 4.320 -0.000 0.000 0.259 542 A C 0.938 178.542 177.584 0.032 0.000 1.843 542 A CA -0.313 51.727 52.037 0.004 0.000 1.451 542 A CB -0.790 18.218 19.000 0.014 0.000 1.025 542 A HN 0.773 nan 8.150 nan 0.000 0.625 543 A N 1.745 124.571 122.820 0.010 0.000 2.409 543 A HA 0.481 4.800 4.320 -0.000 0.000 0.262 543 A C 0.639 178.226 177.584 0.004 0.000 1.113 543 A CA -0.448 51.618 52.037 0.048 0.000 0.790 543 A CB 0.105 19.102 19.000 -0.005 0.000 1.046 543 A HN 0.871 nan 8.150 nan 0.000 0.496 544 Q N 2.567 122.384 119.800 0.027 0.000 2.382 544 Q HA 0.517 4.857 4.340 -0.000 0.000 0.229 544 Q C -2.531 173.459 176.000 -0.017 0.000 1.006 544 Q CA -1.723 54.086 55.803 0.011 0.000 0.916 544 Q CB -0.018 28.740 28.738 0.034 0.000 1.235 544 Q HN 0.439 nan 8.270 nan 0.000 0.512 545 P HA 0.027 nan 4.420 nan 0.000 0.274 545 P C -0.126 177.172 177.300 -0.003 0.000 1.260 545 P CA -0.245 62.839 63.100 -0.027 0.000 0.793 545 P CB 0.645 32.343 31.700 -0.004 0.000 1.048 546 L N -1.498 119.722 121.223 -0.005 0.000 2.316 546 L HA 0.191 4.531 4.340 -0.000 0.000 0.207 546 L C 0.523 177.582 176.870 0.316 0.000 1.070 546 L CA 0.994 55.880 54.840 0.077 0.000 0.820 546 L CB 0.023 42.014 42.059 -0.113 0.000 0.992 546 L HN 0.419 nan 8.230 nan 0.000 0.466 547 Y N -1.478 118.890 120.300 0.113 0.000 2.953 547 Y HA 0.534 5.084 4.550 -0.000 0.000 0.321 547 Y C -0.641 175.317 175.900 0.096 0.000 1.514 547 Y CA -1.168 57.013 58.100 0.135 0.000 1.091 547 Y CB 0.615 39.214 38.460 0.232 0.000 1.700 547 Y HN -0.147 nan 8.280 nan 0.000 0.436 548 A N 1.232 123.714 122.820 -0.562 0.000 2.466 548 A HA 0.567 4.887 4.320 -0.000 0.000 0.238 548 A C 0.575 178.140 177.584 -0.032 0.000 1.074 548 A CA 1.255 53.092 52.037 -0.334 0.000 0.774 548 A CB -0.927 17.762 19.000 -0.518 0.000 1.015 548 A HN 1.973 nan 8.150 nan 0.000 0.498 549 G N -0.655 108.156 108.800 0.019 0.000 2.320 549 G HA2 0.513 4.473 3.960 -0.000 0.000 0.274 549 G HA3 0.513 4.473 3.960 -0.000 0.000 0.274 549 G C -0.902 174.101 174.900 0.171 0.000 1.324 549 G CA 0.097 45.264 45.100 0.112 0.000 0.957 549 G HN 2.315 nan 8.290 nan 0.000 0.481 550 Y N -2.273 118.006 120.300 -0.034 0.000 2.744 550 Y HA 0.789 5.339 4.550 -0.000 0.000 0.330 550 Y C -0.279 175.589 175.900 -0.054 0.000 1.263 550 Y CA -1.572 56.502 58.100 -0.043 0.000 1.065 550 Y CB 0.654 39.093 38.460 -0.036 0.000 1.306 550 Y HN 0.937 nan 8.280 nan 0.000 0.459 551 c N 2.759 121.314 118.600 -0.074 0.000 2.435 551 c HA 0.795 5.365 4.570 -0.000 0.000 0.333 551 c C -0.592 173.445 174.090 -0.089 0.000 1.202 551 c CA -0.342 55.862 56.329 -0.209 0.000 1.830 551 c CB 0.274 42.710 42.510 -0.125 0.000 2.326 551 c HN 0.916 nan 8.230 nan 0.000 0.507 552 N N 0.000 118.588 118.700 -0.187 0.000 1.763 552 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 552 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 552 N CB 0.000 38.508 38.487 0.034 0.000 1.341 552 N HN 0.000 nan 8.380 nan 0.000 0.667