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 1mor_1_A DATA FIRST_RESID 243 DATA SEQUENCE GDKGIYRHYM QKEIYEQPNA IKNTLTGRIS HGQVDLSELG PNADELLSKV DATA SEQUENCE EHIQILACGT SYNSGMVSRY WFESLAGIPC DVEIASEFRY RKSAVRRNSL DATA SEQUENCE MITLSQSGET ADTLAGLRLS KELGYLGSLA ICNVPGSSLV RESDLALMTN DATA SEQUENCE AGTEIGVAST KAFTTQLTVL LMLVAKLSRL KGLDASIEHD IVHGLQALPS DATA SEQUENCE RIEQMLSQDK RIEALAEDFS DKHHALFLGR GDQYPIALEG ALKLKEISYI DATA SEQUENCE HAEAYAAGEL KHGPLALIDA DMPVIVVAPN NELLEKLKSN IEEVRARGGQ DATA SEQUENCE LYVFADQDAG FVSSDNMHII EMPHVEEVIA PIFYTVPLQL LAYHVALIKG DATA SEQUENCE TDVDQPRNLA KSVTVE 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 243 G HA2 0.000 nan 3.960 nan 0.000 0.244 243 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 243 G C 0.000 175.064 174.900 0.273 0.000 0.946 243 G CA 0.000 45.178 45.100 0.131 0.000 0.502 244 D N -0.424 120.159 120.400 0.306 0.000 2.756 244 D HA 0.520 5.167 4.640 0.011 0.000 0.226 244 D C 0.950 177.291 176.300 0.069 0.000 1.186 244 D CA -0.639 53.483 54.000 0.203 0.000 0.845 244 D CB 1.758 42.623 40.800 0.109 0.000 1.610 244 D HN -0.060 nan 8.370 nan 0.000 0.465 245 K N 1.468 121.786 120.400 -0.136 0.000 2.211 245 K HA 0.333 4.660 4.320 0.011 0.000 0.201 245 K C 1.421 178.039 176.600 0.029 0.000 1.052 245 K CA 0.405 56.575 56.287 -0.196 0.000 0.973 245 K CB -0.081 32.206 32.500 -0.354 0.000 0.766 245 K HN 0.622 nan 8.250 nan 0.000 0.466 246 G N 2.080 110.872 108.800 -0.013 0.000 2.557 246 G HA2 -0.377 3.590 3.960 0.011 0.000 0.292 246 G HA3 -0.377 3.590 3.960 0.011 0.000 0.292 246 G C 0.879 175.707 174.900 -0.120 0.000 1.162 246 G CA 0.391 45.473 45.100 -0.031 0.000 0.964 246 G HN 0.360 nan 8.290 nan 0.000 0.541 247 I N -1.352 119.061 120.570 -0.262 0.000 3.419 247 I HA 0.458 4.635 4.170 0.011 0.000 0.286 247 I C 1.020 176.873 176.117 -0.439 0.000 1.268 247 I CA -0.223 60.852 61.300 -0.375 0.000 1.414 247 I CB -0.134 37.592 38.000 -0.457 0.000 1.074 247 I HN 0.274 nan 8.210 nan 0.000 0.457 248 Y N 1.487 121.692 120.300 -0.158 0.000 2.336 248 Y HA 0.274 4.830 4.550 0.011 0.000 0.331 248 Y C 1.818 177.600 175.900 -0.197 0.000 1.211 248 Y CA -0.205 57.788 58.100 -0.178 0.000 1.346 248 Y CB 0.482 38.837 38.460 -0.175 0.000 1.271 248 Y HN -0.046 nan 8.280 nan 0.000 0.538 249 R N 0.196 120.685 120.500 -0.018 0.000 2.119 249 R HA -0.002 4.345 4.340 0.011 0.000 0.222 249 R C -0.395 175.677 176.300 -0.380 0.000 1.088 249 R CA 0.907 56.873 56.100 -0.223 0.000 0.984 249 R CB 0.206 30.359 30.300 -0.245 0.000 0.884 249 R HN 0.674 nan 8.270 nan 0.000 0.447 250 H N -2.388 116.706 119.070 0.039 0.000 2.895 250 H HA 0.083 4.646 4.556 0.011 0.000 0.373 250 H C -0.159 175.108 175.328 -0.103 0.000 1.174 250 H CA -0.718 55.335 56.048 0.008 0.000 1.144 250 H CB 1.086 30.948 29.762 0.166 0.000 1.793 250 H HN -0.047 nan 8.280 nan 0.000 0.551 251 Y N 0.354 120.740 120.300 0.142 0.000 2.224 251 Y HA -0.188 4.368 4.550 0.011 0.000 0.289 251 Y C 2.844 178.723 175.900 -0.034 0.000 1.146 251 Y CA 1.283 59.402 58.100 0.032 0.000 1.182 251 Y CB 0.039 38.517 38.460 0.031 0.000 0.983 251 Y HN 0.533 nan 8.280 nan 0.000 0.524 252 M N -0.072 119.615 119.600 0.145 0.000 2.159 252 M HA -0.299 4.188 4.480 0.011 0.000 0.263 252 M C 2.349 178.542 176.300 -0.179 0.000 1.063 252 M CA 1.755 57.054 55.300 -0.003 0.000 1.110 252 M CB -0.164 32.445 32.600 0.014 0.000 1.374 252 M HN 0.376 nan 8.290 nan 0.000 0.411 253 Q N 0.490 120.131 119.800 -0.265 0.000 2.046 253 Q HA -0.257 4.090 4.340 0.011 0.000 0.200 253 Q C 2.025 177.808 176.000 -0.362 0.000 0.975 253 Q CA 1.936 57.468 55.803 -0.452 0.000 0.836 253 Q CB -0.191 28.313 28.738 -0.391 0.000 0.896 253 Q HN 0.525 nan 8.270 nan 0.000 0.428 254 K N 0.371 120.448 120.400 -0.538 0.000 2.063 254 K HA -0.225 4.102 4.320 0.011 0.000 0.208 254 K C 1.642 177.976 176.600 -0.444 0.000 1.048 254 K CA 1.939 57.654 56.287 -0.953 0.000 0.928 254 K CB -0.037 32.131 32.500 -0.554 0.000 0.713 254 K HN 0.278 nan 8.250 nan 0.000 0.442 255 E N 0.434 120.507 120.200 -0.213 0.000 2.150 255 E HA -0.128 4.229 4.350 0.011 0.000 0.193 255 E C 2.032 178.551 176.600 -0.135 0.000 0.985 255 E CA 1.148 57.477 56.400 -0.118 0.000 0.814 255 E CB -0.035 29.637 29.700 -0.047 0.000 0.752 255 E HN 0.371 nan 8.360 nan 0.000 0.466 256 I N -0.076 120.382 120.570 -0.185 0.000 2.202 256 I HA -0.261 3.916 4.170 0.011 0.000 0.242 256 I C 1.731 177.675 176.117 -0.288 0.000 1.091 256 I CA 1.116 62.274 61.300 -0.237 0.000 1.368 256 I CB -0.139 37.672 38.000 -0.315 0.000 1.058 256 I HN 0.119 nan 8.210 nan 0.000 0.410 257 Y N 0.937 121.103 120.300 -0.223 0.000 2.421 257 Y HA -0.179 4.377 4.550 0.011 0.000 0.292 257 Y C 2.265 178.107 175.900 -0.096 0.000 1.136 257 Y CA 1.111 59.127 58.100 -0.140 0.000 1.255 257 Y CB -0.245 38.133 38.460 -0.135 0.000 0.991 257 Y HN 0.209 nan 8.280 nan 0.000 0.552 258 E N -0.364 119.819 120.200 -0.028 0.000 2.481 258 E HA -0.145 4.211 4.350 0.011 0.000 0.195 258 E C 1.732 178.323 176.600 -0.016 0.000 1.047 258 E CA 0.117 56.511 56.400 -0.010 0.000 0.867 258 E CB -0.013 29.670 29.700 -0.028 0.000 0.858 258 E HN 0.625 nan 8.360 nan 0.000 0.513 259 Q N 0.262 120.034 119.800 -0.046 0.000 2.112 259 Q HA -0.164 4.183 4.340 0.011 0.000 0.206 259 Q C -0.723 175.269 176.000 -0.013 0.000 0.987 259 Q CA 1.578 57.360 55.803 -0.036 0.000 0.858 259 Q CB -0.905 27.798 28.738 -0.059 0.000 0.905 259 Q HN 0.277 nan 8.270 nan 0.000 0.420 260 P HA -0.147 nan 4.420 nan 0.000 0.215 260 P C 0.605 177.913 177.300 0.015 0.000 1.157 260 P CA 1.277 64.384 63.100 0.012 0.000 0.868 260 P CB -0.015 31.700 31.700 0.024 0.000 0.788 261 N N -0.771 117.941 118.700 0.020 0.000 2.142 261 N HA -0.085 4.662 4.740 0.011 0.000 0.186 261 N C 1.725 177.242 175.510 0.012 0.000 1.023 261 N CA 1.516 54.578 53.050 0.020 0.000 0.852 261 N CB -1.085 37.419 38.487 0.029 0.000 0.998 261 N HN 0.040 nan 8.380 nan 0.000 0.424 262 A N 0.929 123.754 122.820 0.007 0.000 1.898 262 A HA -0.026 4.301 4.320 0.011 0.000 0.216 262 A C 2.262 179.846 177.584 0.001 0.000 1.181 262 A CA 0.834 52.873 52.037 0.004 0.000 0.620 262 A CB -0.603 18.397 19.000 -0.000 0.000 0.819 262 A HN 0.224 nan 8.150 nan 0.000 0.442 263 I N -0.745 119.825 120.570 -0.001 0.000 2.315 263 I HA -0.248 3.929 4.170 0.011 0.000 0.248 263 I C 2.460 178.575 176.117 -0.004 0.000 1.117 263 I CA 1.395 62.692 61.300 -0.005 0.000 1.404 263 I CB -0.275 37.723 38.000 -0.004 0.000 1.071 263 I HN 0.291 nan 8.210 nan 0.000 0.419 264 K N 0.771 121.172 120.400 0.002 0.000 2.026 264 K HA -0.160 4.167 4.320 0.011 0.000 0.208 264 K C 1.861 178.462 176.600 0.002 0.000 1.048 264 K CA 1.529 57.818 56.287 0.003 0.000 0.929 264 K CB -0.156 32.349 32.500 0.008 0.000 0.713 264 K HN 0.266 nan 8.250 nan 0.000 0.439 265 N N 0.026 118.728 118.700 0.004 0.000 2.289 265 N HA -0.101 4.646 4.740 0.011 0.000 0.184 265 N C 1.484 176.994 175.510 -0.000 0.000 1.016 265 N CA 1.269 54.321 53.050 0.003 0.000 0.872 265 N CB -0.356 38.135 38.487 0.006 0.000 0.973 265 N HN 0.144 nan 8.380 nan 0.000 0.433 266 T N 0.724 115.276 114.554 -0.004 0.000 3.023 266 T HA 0.162 4.519 4.350 0.011 0.000 0.266 266 T C 1.912 176.605 174.700 -0.011 0.000 1.093 266 T CA 0.246 62.341 62.100 -0.007 0.000 1.129 266 T CB 0.169 69.030 68.868 -0.011 0.000 0.899 266 T HN 0.142 nan 8.240 nan 0.000 0.491 267 L N 1.518 122.735 121.223 -0.011 0.000 2.375 267 L HA 0.079 4.426 4.340 0.011 0.000 0.215 267 L C 1.334 178.199 176.870 -0.008 0.000 1.108 267 L CA 0.351 55.182 54.840 -0.014 0.000 0.830 267 L CB -0.495 41.555 42.059 -0.015 0.000 0.959 267 L HN 0.316 nan 8.230 nan 0.000 0.457 268 T N -1.295 113.257 114.554 -0.004 0.000 2.765 268 T HA 0.304 4.661 4.350 0.011 0.000 0.284 268 T C 1.158 175.859 174.700 0.001 0.000 0.946 268 T CA 0.328 62.428 62.100 0.000 0.000 1.185 268 T CB 0.826 69.696 68.868 0.003 0.000 0.887 268 T HN 0.501 nan 8.240 nan 0.000 0.532 269 G N 4.022 112.824 108.800 0.003 0.000 2.175 269 G HA2 -0.253 3.714 3.960 0.011 0.000 0.244 269 G HA3 -0.253 3.714 3.960 0.011 0.000 0.244 269 G C 0.889 175.790 174.900 0.003 0.000 0.982 269 G CA 0.104 45.206 45.100 0.004 0.000 0.641 269 G HN 0.723 nan 8.290 nan 0.000 0.527 270 R N -0.496 120.003 120.500 -0.002 0.000 2.437 270 R HA 0.367 4.714 4.340 0.011 0.000 0.257 270 R C 0.246 176.542 176.300 -0.008 0.000 0.927 270 R CA 0.022 56.118 56.100 -0.006 0.000 1.078 270 R CB 0.751 31.043 30.300 -0.013 0.000 1.161 270 R HN 0.345 nan 8.270 nan 0.000 0.529 271 I N 1.123 121.692 120.570 -0.001 0.000 2.382 271 I HA 0.243 4.420 4.170 0.011 0.000 0.285 271 I C -0.493 175.637 176.117 0.022 0.000 1.007 271 I CA -0.130 61.172 61.300 0.003 0.000 1.142 271 I CB 1.818 39.816 38.000 -0.004 0.000 1.289 271 I HN -0.148 nan 8.210 nan 0.000 0.453 272 S N 4.624 120.349 115.700 0.041 0.000 2.746 272 S HA 0.347 4.824 4.470 0.011 0.000 0.273 272 S C -0.026 174.668 174.600 0.156 0.000 1.172 272 S CA -0.332 57.914 58.200 0.076 0.000 1.116 272 S CB 0.275 63.513 63.200 0.062 0.000 1.057 272 S HN 0.822 nan 8.310 nan 0.000 0.483 273 H N 1.831 120.915 119.070 0.022 0.000 2.931 273 H HA -0.159 4.403 4.556 0.011 0.000 0.290 273 H C 1.004 176.368 175.328 0.060 0.000 1.264 273 H CA 1.509 57.577 56.048 0.033 0.000 1.140 273 H CB -1.110 28.669 29.762 0.029 0.000 1.343 273 H HN 1.307 nan 8.280 nan 0.000 0.403 274 G N -0.140 108.692 108.800 0.053 0.000 2.143 274 G HA2 -0.294 3.673 3.960 0.011 0.000 0.248 274 G HA3 -0.294 3.673 3.960 0.011 0.000 0.248 274 G C 0.036 175.034 174.900 0.163 0.000 0.991 274 G CA 0.511 45.669 45.100 0.098 0.000 0.689 274 G HN 0.698 nan 8.290 nan 0.000 0.522 275 Q N -1.325 118.531 119.800 0.094 0.000 2.456 275 Q HA 0.591 4.938 4.340 0.011 0.000 0.284 275 Q C -0.300 175.699 176.000 -0.002 0.000 1.061 275 Q CA -1.054 54.764 55.803 0.025 0.000 0.799 275 Q CB 2.905 31.668 28.738 0.042 0.000 1.445 275 Q HN 0.169 nan 8.270 nan 0.000 0.411 276 V N 1.446 121.336 119.914 -0.040 0.000 2.555 276 V HA 0.090 4.217 4.120 0.011 0.000 0.286 276 V C -0.409 175.674 176.094 -0.018 0.000 1.044 276 V CA 0.072 62.350 62.300 -0.037 0.000 1.026 276 V CB 1.076 32.864 31.823 -0.058 0.000 0.981 276 V HN 0.652 nan 8.190 nan 0.000 0.480 277 D N 4.556 124.950 120.400 -0.010 0.000 2.472 277 D HA 0.349 4.996 4.640 0.011 0.000 0.234 277 D C -0.039 176.258 176.300 -0.005 0.000 1.088 277 D CA -0.222 53.777 54.000 -0.003 0.000 0.882 277 D CB 0.772 41.576 40.800 0.006 0.000 1.037 277 D HN 0.443 nan 8.370 nan 0.000 0.520 278 L N 2.838 124.057 121.223 -0.006 0.000 3.073 278 L HA 0.159 4.506 4.340 0.011 0.000 0.242 278 L C 1.195 178.065 176.870 -0.001 0.000 1.317 278 L CA -0.227 54.611 54.840 -0.003 0.000 1.081 278 L CB 0.151 42.209 42.059 -0.001 0.000 1.456 278 L HN 0.310 nan 8.230 nan 0.000 0.525 279 S N -1.838 113.862 115.700 -0.001 0.000 2.840 279 S HA -0.002 4.475 4.470 0.011 0.000 0.235 279 S C 1.095 175.695 174.600 0.001 0.000 0.968 279 S CA -0.161 58.039 58.200 -0.000 0.000 1.026 279 S CB -0.316 62.884 63.200 -0.001 0.000 0.788 279 S HN 0.686 nan 8.310 nan 0.000 0.487 280 E N 0.424 120.624 120.200 0.001 0.000 2.447 280 E HA 0.181 4.538 4.350 0.011 0.000 0.204 280 E C 1.473 178.074 176.600 0.002 0.000 0.977 280 E CA -0.251 56.150 56.400 0.001 0.000 0.950 280 E CB -0.402 29.299 29.700 0.001 0.000 0.975 280 E HN 0.509 nan 8.360 nan 0.000 0.496 281 L N 1.198 122.422 121.223 0.002 0.000 2.465 281 L HA 0.137 4.484 4.340 0.011 0.000 0.224 281 L C 1.051 177.923 176.870 0.002 0.000 1.145 281 L CA 0.829 55.670 54.840 0.003 0.000 0.834 281 L CB -0.377 41.684 42.059 0.004 0.000 0.944 281 L HN 0.404 nan 8.230 nan 0.000 0.451 282 G N -0.606 108.195 108.800 0.002 0.000 2.541 282 G HA2 -0.138 3.829 3.960 0.011 0.000 0.686 282 G HA3 -0.138 3.829 3.960 0.011 0.000 0.686 282 G C -2.474 172.426 174.900 0.001 0.000 1.286 282 G CA -0.402 44.698 45.100 0.001 0.000 0.894 282 G HN -0.093 nan 8.290 nan 0.000 0.575 283 P HA 0.087 nan 4.420 nan 0.000 0.224 283 P C 1.383 178.683 177.300 0.001 0.000 1.157 283 P CA 0.800 63.900 63.100 0.000 0.000 0.799 283 P CB 0.144 31.843 31.700 -0.000 0.000 0.809 284 N N -0.092 118.608 118.700 0.001 0.000 2.416 284 N HA 0.013 4.760 4.740 0.011 0.000 0.177 284 N C 1.732 177.244 175.510 0.003 0.000 1.036 284 N CA 0.926 53.977 53.050 0.002 0.000 0.901 284 N CB -0.503 37.986 38.487 0.003 0.000 0.976 284 N HN -0.002 nan 8.380 nan 0.000 0.444 285 A N 1.679 124.501 122.820 0.003 0.000 1.909 285 A HA -0.266 4.061 4.320 0.011 0.000 0.221 285 A C 1.818 179.405 177.584 0.004 0.000 1.223 285 A CA 2.339 54.378 52.037 0.004 0.000 0.658 285 A CB -0.921 18.081 19.000 0.004 0.000 0.831 285 A HN 0.207 nan 8.150 nan 0.000 0.462 286 D N -0.941 119.461 120.400 0.003 0.000 2.218 286 D HA -0.075 4.572 4.640 0.011 0.000 0.204 286 D C 1.981 178.282 176.300 0.003 0.000 0.976 286 D CA 1.318 55.319 54.000 0.002 0.000 0.853 286 D CB -0.171 40.629 40.800 -0.000 0.000 0.939 286 D HN 0.709 nan 8.370 nan 0.000 0.481 287 E N -0.392 119.810 120.200 0.003 0.000 2.047 287 E HA -0.147 4.210 4.350 0.011 0.000 0.191 287 E C 1.886 178.489 176.600 0.005 0.000 0.987 287 E CA 0.375 56.776 56.400 0.003 0.000 0.799 287 E CB -0.030 29.672 29.700 0.003 0.000 0.752 287 E HN 0.160 nan 8.360 nan 0.000 0.449 288 L N 1.167 122.393 121.223 0.006 0.000 1.961 288 L HA -0.182 4.165 4.340 0.011 0.000 0.210 288 L C 2.133 179.007 176.870 0.008 0.000 1.072 288 L CA 1.638 56.483 54.840 0.008 0.000 0.749 288 L CB -0.627 41.438 42.059 0.009 0.000 0.889 288 L HN 0.127 nan 8.230 nan 0.000 0.432 289 L N -0.235 120.993 121.223 0.007 0.000 2.089 289 L HA -0.270 4.077 4.340 0.011 0.000 0.213 289 L C 2.572 179.447 176.870 0.008 0.000 1.079 289 L CA 1.630 56.474 54.840 0.008 0.000 0.758 289 L CB -1.126 40.940 42.059 0.012 0.000 0.891 289 L HN 0.557 nan 8.230 nan 0.000 0.433 290 S N -0.773 114.931 115.700 0.007 0.000 2.423 290 S HA -0.145 4.331 4.470 0.011 0.000 0.231 290 S C 1.849 176.453 174.600 0.006 0.000 1.014 290 S CA 0.697 58.900 58.200 0.006 0.000 0.965 290 S CB -0.184 63.019 63.200 0.004 0.000 0.785 290 S HN 0.428 nan 8.310 nan 0.000 0.495 291 K N 0.931 121.335 120.400 0.006 0.000 2.305 291 K HA 0.197 4.524 4.320 0.011 0.000 0.199 291 K C -0.016 176.589 176.600 0.008 0.000 1.047 291 K CA 0.092 56.383 56.287 0.006 0.000 0.976 291 K CB -0.143 32.361 32.500 0.006 0.000 0.765 291 K HN 0.201 nan 8.250 nan 0.000 0.474 292 V N 2.766 122.684 119.914 0.008 0.000 2.583 292 V HA -0.126 4.001 4.120 0.011 0.000 0.302 292 V C 0.978 177.078 176.094 0.010 0.000 1.033 292 V CA 1.178 63.482 62.300 0.007 0.000 1.194 292 V CB 0.421 32.236 31.823 -0.013 0.000 0.879 292 V HN 0.307 nan 8.190 nan 0.000 0.482 293 E N 2.033 122.249 120.200 0.028 0.000 2.539 293 E HA 0.169 4.526 4.350 0.011 0.000 0.215 293 E C 0.211 176.863 176.600 0.087 0.000 0.965 293 E CA -0.021 56.403 56.400 0.041 0.000 1.019 293 E CB 0.582 30.304 29.700 0.037 0.000 1.059 293 E HN 0.800 nan 8.360 nan 0.000 0.496 294 H N -0.389 118.655 119.070 -0.043 0.000 3.079 294 H HA 0.386 4.949 4.556 0.011 0.000 0.356 294 H C -1.691 173.589 175.328 -0.081 0.000 1.221 294 H CA -0.544 55.473 56.048 -0.053 0.000 1.185 294 H CB 1.100 30.843 29.762 -0.031 0.000 1.882 294 H HN -0.076 nan 8.280 nan 0.000 0.543 295 I N 3.068 123.206 120.570 -0.720 0.000 2.509 295 I HA 0.153 4.330 4.170 0.011 0.000 0.293 295 I C -0.660 175.159 176.117 -0.497 0.000 1.020 295 I CA -0.712 60.293 61.300 -0.491 0.000 1.088 295 I CB 2.205 39.808 38.000 -0.661 0.000 1.267 295 I HN 0.399 nan 8.210 nan 0.000 0.430 296 Q N 6.434 126.149 119.800 -0.142 0.000 2.325 296 Q HA 0.637 4.984 4.340 0.011 0.000 0.270 296 Q C -1.605 174.298 176.000 -0.162 0.000 1.020 296 Q CA -0.201 55.578 55.803 -0.039 0.000 0.785 296 Q CB 1.588 30.402 28.738 0.127 0.000 1.259 296 Q HN 0.552 nan 8.270 nan 0.000 0.452 297 I N 4.422 124.906 120.570 -0.143 0.000 2.493 297 I HA 0.477 4.654 4.170 0.011 0.000 0.298 297 I C -0.676 175.361 176.117 -0.133 0.000 0.998 297 I CA -0.917 60.303 61.300 -0.133 0.000 1.137 297 I CB 1.490 39.444 38.000 -0.076 0.000 1.310 297 I HN 0.477 nan 8.210 nan 0.000 0.445 298 L N 5.340 126.473 121.223 -0.150 0.000 2.386 298 L HA 0.941 5.288 4.340 0.011 0.000 0.271 298 L C -0.371 176.483 176.870 -0.028 0.000 0.993 298 L CA -0.457 54.308 54.840 -0.125 0.000 0.819 298 L CB 1.933 43.842 42.059 -0.250 0.000 1.294 298 L HN 0.814 nan 8.230 nan 0.000 0.414 299 A N 1.668 124.518 122.820 0.050 0.000 2.515 299 A HA 0.750 5.077 4.320 0.011 0.000 0.292 299 A C -1.751 175.887 177.584 0.090 0.000 1.065 299 A CA -0.486 51.593 52.037 0.070 0.000 0.641 299 A CB 1.174 20.238 19.000 0.108 0.000 1.306 299 A HN 0.643 nan 8.150 nan 0.000 0.441 300 C N -0.656 118.687 119.300 0.071 0.000 2.848 300 C HA 0.931 5.398 4.460 0.011 0.000 0.317 300 C C 1.430 176.460 174.990 0.067 0.000 1.260 300 C CA 0.563 59.604 59.018 0.038 0.000 1.656 300 C CB 0.853 28.599 27.740 0.011 0.000 2.174 300 C HN 2.711 nan 8.230 nan 0.000 0.479 301 G N 1.850 110.671 108.800 0.034 0.000 2.611 301 G HA2 -0.314 3.653 3.960 0.011 0.000 0.301 301 G HA3 -0.314 3.653 3.960 0.011 0.000 0.301 301 G C 0.931 175.872 174.900 0.067 0.000 1.233 301 G CA 0.944 46.062 45.100 0.030 0.000 0.993 301 G HN 0.801 nan 8.290 nan 0.000 0.553 302 T N 0.941 115.506 114.554 0.019 0.000 2.867 302 T HA 0.012 4.368 4.350 0.011 0.000 0.268 302 T C 2.755 177.535 174.700 0.135 0.000 1.057 302 T CA 2.071 64.161 62.100 -0.016 0.000 1.136 302 T CB -0.372 68.435 68.868 -0.102 0.000 0.874 302 T HN 0.510 nan 8.240 nan 0.000 0.466 303 S N 0.402 116.187 115.700 0.142 0.000 2.419 303 S HA -0.091 4.386 4.470 0.011 0.000 0.233 303 S C 1.605 176.300 174.600 0.158 0.000 1.016 303 S CA 0.685 58.977 58.200 0.154 0.000 0.974 303 S CB -0.370 62.890 63.200 0.100 0.000 0.786 303 S HN 0.660 nan 8.310 nan 0.000 0.492 304 Y N 3.006 123.328 120.300 0.038 0.000 2.263 304 Y HA -0.028 4.528 4.550 0.011 0.000 0.292 304 Y C 1.850 177.770 175.900 0.033 0.000 1.130 304 Y CA 1.051 59.162 58.100 0.019 0.000 1.179 304 Y CB -0.461 37.999 38.460 0.000 0.000 0.998 304 Y HN 0.150 nan 8.280 nan 0.000 0.532 305 N N 0.127 118.843 118.700 0.027 0.000 2.120 305 N HA -0.179 4.568 4.740 0.011 0.000 0.188 305 N C 2.117 177.672 175.510 0.075 0.000 1.024 305 N CA 1.802 54.837 53.050 -0.025 0.000 0.852 305 N CB -0.712 37.776 38.487 0.002 0.000 1.003 305 N HN 0.554 nan 8.380 nan 0.000 0.424 306 S N -0.234 115.614 115.700 0.246 0.000 2.368 306 S HA -0.043 4.434 4.470 0.011 0.000 0.225 306 S C 2.206 176.724 174.600 -0.137 0.000 1.030 306 S CA 1.221 59.387 58.200 -0.058 0.000 0.999 306 S CB -1.109 61.963 63.200 -0.213 0.000 0.844 306 S HN 0.346 nan 8.310 nan 0.000 0.459 307 G N 2.007 110.747 108.800 -0.100 0.000 2.442 307 G HA2 -0.137 3.830 3.960 0.011 0.000 0.219 307 G HA3 -0.137 3.830 3.960 0.011 0.000 0.219 307 G C 1.491 176.289 174.900 -0.170 0.000 1.141 307 G CA 1.155 46.195 45.100 -0.101 0.000 0.763 307 G HN 0.380 nan 8.290 nan 0.000 0.554 308 M N 0.346 119.769 119.600 -0.296 0.000 2.213 308 M HA -0.015 4.472 4.480 0.011 0.000 0.263 308 M C 2.725 178.952 176.300 -0.122 0.000 1.062 308 M CA 0.702 55.844 55.300 -0.264 0.000 1.105 308 M CB -0.805 31.565 32.600 -0.384 0.000 1.385 308 M HN 0.136 nan 8.290 nan 0.000 0.417 309 V N 0.504 120.282 119.914 -0.226 0.000 2.270 309 V HA -0.250 3.877 4.120 0.011 0.000 0.245 309 V C 2.626 178.371 176.094 -0.582 0.000 1.043 309 V CA 2.107 64.159 62.300 -0.412 0.000 1.014 309 V CB -1.148 30.293 31.823 -0.637 0.000 0.645 309 V HN 0.601 nan 8.190 nan 0.000 0.447 310 S N 0.863 116.281 115.700 -0.470 0.000 2.402 310 S HA -0.336 4.141 4.470 0.011 0.000 0.233 310 S C 2.122 176.753 174.600 0.052 0.000 1.030 310 S CA 2.032 60.114 58.200 -0.197 0.000 1.003 310 S CB -0.691 62.550 63.200 0.068 0.000 0.813 310 S HN 0.599 nan 8.310 nan 0.000 0.477 311 R N -0.438 120.088 120.500 0.043 0.000 2.105 311 R HA -0.126 4.220 4.340 0.011 0.000 0.239 311 R C 1.917 178.205 176.300 -0.020 0.000 1.135 311 R CA 1.725 57.850 56.100 0.041 0.000 0.967 311 R CB -0.489 29.729 30.300 -0.137 0.000 0.861 311 R HN 0.598 nan 8.270 nan 0.000 0.442 312 Y N -0.929 119.320 120.300 -0.086 0.000 2.242 312 Y HA -0.233 4.324 4.550 0.011 0.000 0.291 312 Y C 2.128 178.079 175.900 0.086 0.000 1.137 312 Y CA 1.165 59.241 58.100 -0.040 0.000 1.181 312 Y CB -0.270 38.114 38.460 -0.128 0.000 0.989 312 Y HN 0.147 nan 8.280 nan 0.000 0.527 313 W N -0.820 120.529 121.300 0.081 0.000 2.378 313 W HA -0.164 4.503 4.660 0.012 0.000 0.313 313 W C 2.150 178.609 176.519 -0.100 0.000 1.197 313 W CA 0.887 58.186 57.345 -0.076 0.000 1.304 313 W CB -1.637 27.677 29.460 -0.243 0.000 1.148 313 W HN 0.066 nan 8.180 nan 0.000 0.494 314 F N 0.878 120.966 119.950 0.230 0.000 2.126 314 F HA -0.206 4.328 4.527 0.011 0.000 0.299 314 F C 2.346 178.180 175.800 0.056 0.000 1.096 314 F CA 1.833 59.890 58.000 0.096 0.000 1.255 314 F CB -1.017 37.998 39.000 0.025 0.000 0.997 314 F HN -0.027 nan 8.300 nan 0.000 0.479 315 E N -0.403 119.925 120.200 0.214 0.000 2.107 315 E HA -0.128 4.229 4.350 0.011 0.000 0.191 315 E C 2.328 178.995 176.600 0.113 0.000 0.982 315 E CA 1.508 57.981 56.400 0.122 0.000 0.809 315 E CB -0.283 29.450 29.700 0.055 0.000 0.756 315 E HN 0.439 nan 8.360 nan 0.000 0.459 316 S N 0.278 116.061 115.700 0.138 0.000 2.439 316 S HA 0.048 4.525 4.470 0.011 0.000 0.224 316 S C 2.039 176.695 174.600 0.094 0.000 1.029 316 S CA 0.188 58.460 58.200 0.120 0.000 0.946 316 S CB -0.153 63.137 63.200 0.150 0.000 0.797 316 S HN 0.093 nan 8.310 nan 0.000 0.504 317 L N 0.591 121.869 121.223 0.091 0.000 2.200 317 L HA 0.409 4.756 4.340 0.011 0.000 0.200 317 L C 2.741 179.630 176.870 0.031 0.000 1.072 317 L CA 0.934 55.794 54.840 0.034 0.000 0.787 317 L CB -0.436 41.605 42.059 -0.031 0.000 0.957 317 L HN 0.434 nan 8.230 nan 0.000 0.459 318 A N -0.385 122.475 122.820 0.067 0.000 2.308 318 A HA 0.348 4.674 4.320 0.011 0.000 0.217 318 A C 1.690 179.325 177.584 0.085 0.000 1.216 318 A CA 0.565 52.651 52.037 0.081 0.000 0.864 318 A CB -0.319 18.766 19.000 0.142 0.000 0.902 318 A HN 0.481 nan 8.150 nan 0.000 0.499 319 G N -0.246 108.605 108.800 0.084 0.000 2.212 319 G HA2 -0.267 3.700 3.960 0.011 0.000 0.267 319 G HA3 -0.267 3.700 3.960 0.011 0.000 0.267 319 G C 0.139 175.076 174.900 0.063 0.000 1.002 319 G CA 0.759 45.899 45.100 0.068 0.000 0.729 319 G HN 0.529 nan 8.290 nan 0.000 0.517 320 I N 1.089 121.706 120.570 0.079 0.000 2.331 320 I HA 0.256 4.433 4.170 0.011 0.000 0.292 320 I C -1.984 174.133 176.117 0.000 0.000 0.998 320 I CA -2.454 58.868 61.300 0.037 0.000 1.267 320 I CB 1.595 39.610 38.000 0.025 0.000 1.386 320 I HN -0.168 nan 8.210 nan 0.000 0.476 321 P HA -0.011 nan 4.420 nan 0.000 0.264 321 P C -0.842 176.312 177.300 -0.243 0.000 1.193 321 P CA -0.083 62.989 63.100 -0.046 0.000 0.763 321 P CB 0.441 32.184 31.700 0.072 0.000 0.810 322 C N 4.091 123.270 119.300 -0.202 0.000 2.626 322 C HA 0.517 4.983 4.460 0.011 0.000 0.310 322 C C -1.446 173.436 174.990 -0.179 0.000 1.191 322 C CA -0.324 58.507 59.018 -0.312 0.000 1.517 322 C CB 1.139 28.789 27.740 -0.149 0.000 2.102 322 C HN 0.518 nan 8.230 nan 0.000 0.479 323 D N 3.215 123.511 120.400 -0.174 0.000 2.780 323 D HA 0.557 5.204 4.640 0.011 0.000 0.242 323 D C -1.097 175.191 176.300 -0.021 0.000 1.135 323 D CA -0.035 53.961 54.000 -0.006 0.000 0.859 323 D CB 2.419 43.312 40.800 0.155 0.000 1.530 323 D HN 0.385 nan 8.370 nan 0.000 0.493 324 V N 1.684 121.603 119.914 0.008 0.000 2.495 324 V HA 0.476 4.603 4.120 0.011 0.000 0.298 324 V C -0.101 176.089 176.094 0.161 0.000 1.031 324 V CA -0.656 61.659 62.300 0.026 0.000 0.871 324 V CB 2.157 33.940 31.823 -0.068 0.000 0.988 324 V HN 0.490 nan 8.190 nan 0.000 0.432 325 E N 3.231 123.537 120.200 0.177 0.000 2.314 325 E HA 0.487 4.844 4.350 0.011 0.000 0.272 325 E C -1.058 175.641 176.600 0.166 0.000 0.884 325 E CA -0.863 55.663 56.400 0.209 0.000 0.753 325 E CB 1.814 31.602 29.700 0.147 0.000 1.213 325 E HN 0.538 nan 8.360 nan 0.000 0.432 326 I N 3.699 124.267 120.570 -0.003 0.000 2.741 326 I HA -0.074 4.103 4.170 0.011 0.000 0.288 326 I C 1.480 177.598 176.117 0.002 0.000 1.192 326 I CA 0.665 61.873 61.300 -0.155 0.000 1.426 326 I CB 0.488 38.333 38.000 -0.258 0.000 1.367 326 I HN 0.829 nan 8.210 nan 0.000 0.563 327 A N 5.771 128.595 122.820 0.007 0.000 1.908 327 A HA -0.211 4.116 4.320 0.011 0.000 0.218 327 A C 2.312 179.924 177.584 0.048 0.000 1.181 327 A CA 2.223 54.279 52.037 0.031 0.000 0.627 327 A CB -0.657 18.345 19.000 0.002 0.000 0.818 327 A HN 0.852 nan 8.150 nan 0.000 0.445 328 S N -0.613 115.108 115.700 0.035 0.000 2.399 328 S HA -0.166 4.311 4.470 0.011 0.000 0.231 328 S C 1.657 176.339 174.600 0.136 0.000 1.022 328 S CA 1.412 59.659 58.200 0.078 0.000 0.983 328 S CB -0.318 62.959 63.200 0.128 0.000 0.803 328 S HN 0.528 nan 8.310 nan 0.000 0.480 329 E N 0.628 120.897 120.200 0.115 0.000 2.107 329 E HA 0.042 4.399 4.350 0.011 0.000 0.191 329 E C 1.627 178.303 176.600 0.126 0.000 0.982 329 E CA 0.634 57.114 56.400 0.133 0.000 0.809 329 E CB -0.508 29.247 29.700 0.090 0.000 0.756 329 E HN 0.669 nan 8.360 nan 0.000 0.459 330 F N 2.680 122.619 119.950 -0.019 0.000 2.102 330 F HA -0.179 4.355 4.527 0.011 0.000 0.298 330 F C 2.450 178.200 175.800 -0.083 0.000 1.105 330 F CA 1.941 59.924 58.000 -0.029 0.000 1.239 330 F CB -0.099 38.879 39.000 -0.037 0.000 0.991 330 F HN -0.062 nan 8.300 nan 0.000 0.474 331 R N -1.225 119.207 120.500 -0.112 0.000 2.237 331 R HA -0.175 4.172 4.340 0.011 0.000 0.219 331 R C 0.773 176.750 176.300 -0.538 0.000 1.080 331 R CA 1.601 57.482 56.100 -0.366 0.000 0.995 331 R CB -0.956 29.102 30.300 -0.404 0.000 0.875 331 R HN 0.373 nan 8.270 nan 0.000 0.462 332 Y N 1.348 121.603 120.300 -0.076 0.000 2.507 332 Y HA 0.294 4.850 4.550 0.011 0.000 0.254 332 Y C 0.370 176.216 175.900 -0.091 0.000 1.171 332 Y CA -0.734 57.325 58.100 -0.068 0.000 1.238 332 Y CB 0.319 38.757 38.460 -0.036 0.000 1.148 332 Y HN 0.123 nan 8.280 nan 0.000 0.525 333 R N -0.675 119.790 120.500 -0.059 0.000 2.912 333 R HA 0.503 4.849 4.340 0.011 0.000 0.262 333 R C -0.779 175.429 176.300 -0.152 0.000 1.057 333 R CA -1.135 54.926 56.100 -0.065 0.000 0.981 333 R CB 1.402 31.678 30.300 -0.039 0.000 1.201 333 R HN -0.181 nan 8.270 nan 0.000 0.484 334 K N 2.002 122.344 120.400 -0.097 0.000 2.263 334 K HA 0.165 4.492 4.320 0.011 0.000 0.282 334 K C -0.855 175.691 176.600 -0.090 0.000 1.089 334 K CA -0.246 55.982 56.287 -0.098 0.000 0.907 334 K CB 0.873 33.341 32.500 -0.053 0.000 1.148 334 K HN 0.766 nan 8.250 nan 0.000 0.470 335 S N 1.825 117.450 115.700 -0.125 0.000 2.654 335 S HA 0.576 5.053 4.470 0.011 0.000 0.283 335 S C -0.179 174.414 174.600 -0.012 0.000 1.180 335 S CA -1.129 57.044 58.200 -0.045 0.000 1.021 335 S CB 1.797 64.999 63.200 0.003 0.000 1.018 335 S HN 0.558 nan 8.310 nan 0.000 0.532 336 A N 1.745 124.567 122.820 0.004 0.000 2.309 336 A HA 0.585 4.912 4.320 0.011 0.000 0.290 336 A C 0.009 177.568 177.584 -0.042 0.000 1.206 336 A CA -0.749 51.273 52.037 -0.025 0.000 0.850 336 A CB -0.253 18.729 19.000 -0.029 0.000 1.118 336 A HN 0.765 nan 8.150 nan 0.000 0.523 337 V N 3.209 123.069 119.914 -0.090 0.000 2.686 337 V HA 0.260 4.387 4.120 0.011 0.000 0.295 337 V C 0.740 176.688 176.094 -0.244 0.000 1.055 337 V CA -0.249 61.926 62.300 -0.208 0.000 1.050 337 V CB 0.759 32.394 31.823 -0.313 0.000 0.984 337 V HN 0.949 nan 8.190 nan 0.000 0.482 338 R N 2.129 122.419 120.500 -0.349 0.000 2.536 338 R HA 0.406 4.753 4.340 0.011 0.000 0.279 338 R C 0.293 176.441 176.300 -0.253 0.000 1.001 338 R CA -0.675 55.216 56.100 -0.348 0.000 1.027 338 R CB 0.684 30.575 30.300 -0.681 0.000 1.096 338 R HN 0.662 nan 8.270 nan 0.000 0.502 339 R N 2.468 122.871 120.500 -0.163 0.000 2.489 339 R HA -0.068 4.279 4.340 0.011 0.000 0.287 339 R C -0.544 175.715 176.300 -0.068 0.000 1.053 339 R CA 0.266 56.303 56.100 -0.103 0.000 1.036 339 R CB 0.222 30.482 30.300 -0.066 0.000 0.966 339 R HN 0.688 nan 8.270 nan 0.000 0.432 340 N N 1.617 120.281 118.700 -0.060 0.000 2.725 340 N HA -0.193 4.554 4.740 0.011 0.000 0.251 340 N C -1.156 174.368 175.510 0.023 0.000 1.031 340 N CA 1.081 54.121 53.050 -0.018 0.000 0.720 340 N CB -0.777 37.709 38.487 -0.001 0.000 0.930 340 N HN 0.434 nan 8.380 nan 0.000 0.543 341 S N 0.196 115.901 115.700 0.008 0.000 2.523 341 S HA 0.435 4.912 4.470 0.011 0.000 0.275 341 S C 0.144 174.875 174.600 0.219 0.000 1.281 341 S CA -0.660 57.631 58.200 0.151 0.000 1.050 341 S CB 0.898 64.146 63.200 0.079 0.000 0.937 341 S HN 0.334 nan 8.310 nan 0.000 0.492 342 L N 5.533 126.856 121.223 0.166 0.000 2.307 342 L HA 0.709 5.056 4.340 0.011 0.000 0.282 342 L C -0.482 176.430 176.870 0.070 0.000 1.051 342 L CA -0.367 54.532 54.840 0.099 0.000 0.804 342 L CB 1.347 43.401 42.059 -0.009 0.000 1.197 342 L HN 0.715 nan 8.230 nan 0.000 0.431 343 M N 6.386 125.981 119.600 -0.008 0.000 2.129 343 M HA 0.568 5.055 4.480 0.011 0.000 0.348 343 M C -1.547 174.654 176.300 -0.166 0.000 1.116 343 M CA 0.207 55.381 55.300 -0.211 0.000 1.022 343 M CB 0.552 32.869 32.600 -0.471 0.000 1.599 343 M HN 0.512 nan 8.290 nan 0.000 0.449 344 I N 4.415 124.882 120.570 -0.173 0.000 2.474 344 I HA 0.525 4.702 4.170 0.011 0.000 0.294 344 I C -0.278 175.764 176.117 -0.125 0.000 1.005 344 I CA -0.717 60.512 61.300 -0.118 0.000 1.113 344 I CB 2.331 40.278 38.000 -0.089 0.000 1.289 344 I HN 0.800 nan 8.210 nan 0.000 0.436 345 T N 4.472 118.971 114.554 -0.091 0.000 2.856 345 T HA 0.741 5.098 4.350 0.011 0.000 0.283 345 T C -0.717 173.962 174.700 -0.035 0.000 1.008 345 T CA -0.771 61.282 62.100 -0.079 0.000 0.997 345 T CB 1.561 70.380 68.868 -0.081 0.000 0.992 345 T HN 0.335 nan 8.240 nan 0.000 0.454 346 L N 2.443 123.656 121.223 -0.016 0.000 2.333 346 L HA 0.747 5.094 4.340 0.011 0.000 0.280 346 L C -0.036 176.843 176.870 0.015 0.000 1.004 346 L CA -0.607 54.237 54.840 0.007 0.000 0.820 346 L CB 1.987 44.059 42.059 0.022 0.000 1.247 346 L HN 0.894 nan 8.230 nan 0.000 0.416 347 S N 1.442 117.151 115.700 0.015 0.000 2.592 347 S HA 0.142 4.619 4.470 0.011 0.000 0.275 347 S C 0.135 174.745 174.600 0.017 0.000 1.169 347 S CA -0.493 57.717 58.200 0.017 0.000 0.958 347 S CB 1.811 65.014 63.200 0.005 0.000 1.095 347 S HN 0.687 nan 8.310 nan 0.000 0.471 348 Q N 2.957 122.771 119.800 0.024 0.000 2.020 348 Q HA -0.086 4.261 4.340 0.011 0.000 0.202 348 Q C 1.861 177.866 176.000 0.008 0.000 0.982 348 Q CA 2.809 58.624 55.803 0.020 0.000 0.838 348 Q CB -0.622 28.130 28.738 0.023 0.000 0.899 348 Q HN 0.862 nan 8.270 nan 0.000 0.423 349 S N -1.432 114.271 115.700 0.005 0.000 2.414 349 S HA 0.091 4.568 4.470 0.011 0.000 0.227 349 S C 1.511 176.110 174.600 -0.002 0.000 1.022 349 S CA 1.109 59.309 58.200 -0.001 0.000 0.958 349 S CB -0.246 62.953 63.200 -0.003 0.000 0.797 349 S HN 0.662 nan 8.310 nan 0.000 0.493 350 G N 0.983 109.782 108.800 -0.001 0.000 2.153 350 G HA2 -0.216 3.751 3.960 0.011 0.000 0.252 350 G HA3 -0.216 3.751 3.960 0.011 0.000 0.252 350 G C 0.432 175.328 174.900 -0.005 0.000 0.994 350 G CA 0.540 45.638 45.100 -0.004 0.000 0.698 350 G HN 0.537 nan 8.290 nan 0.000 0.521 351 E N -0.362 119.836 120.200 -0.004 0.000 2.641 351 E HA 0.103 4.460 4.350 0.011 0.000 0.224 351 E C 0.664 177.262 176.600 -0.003 0.000 0.951 351 E CA 0.233 56.630 56.400 -0.004 0.000 1.102 351 E CB 0.295 29.993 29.700 -0.004 0.000 1.091 351 E HN 0.355 nan 8.360 nan 0.000 0.507 352 T N 1.914 116.467 114.554 -0.002 0.000 2.792 352 T HA 0.106 4.463 4.350 0.011 0.000 0.286 352 T C 1.445 176.144 174.700 -0.002 0.000 0.970 352 T CA 0.557 62.657 62.100 -0.000 0.000 1.187 352 T CB 1.107 69.977 68.868 0.002 0.000 0.915 352 T HN 0.145 nan 8.240 nan 0.000 0.529 353 A N 4.124 126.945 122.820 0.002 0.000 1.892 353 A HA -0.154 4.172 4.320 0.011 0.000 0.218 353 A C 2.113 179.695 177.584 -0.004 0.000 1.188 353 A CA 1.539 53.577 52.037 0.002 0.000 0.631 353 A CB -0.354 18.652 19.000 0.010 0.000 0.822 353 A HN 0.769 nan 8.150 nan 0.000 0.447 354 D N -0.807 119.593 120.400 0.000 0.000 2.219 354 D HA -0.071 4.576 4.640 0.011 0.000 0.205 354 D C 1.951 178.241 176.300 -0.018 0.000 0.970 354 D CA 1.668 55.660 54.000 -0.014 0.000 0.851 354 D CB -0.564 40.237 40.800 0.002 0.000 0.943 354 D HN 0.446 nan 8.370 nan 0.000 0.488 355 T N 1.429 115.975 114.554 -0.013 0.000 2.737 355 T HA -0.101 4.256 4.350 0.011 0.000 0.265 355 T C 1.889 176.571 174.700 -0.030 0.000 1.038 355 T CA 0.223 62.309 62.100 -0.023 0.000 1.144 355 T CB -0.217 68.640 68.868 -0.018 0.000 0.866 355 T HN 0.008 nan 8.240 nan 0.000 0.434 356 L N 1.696 122.906 121.223 -0.022 0.000 2.012 356 L HA -0.011 4.336 4.340 0.011 0.000 0.210 356 L C 2.740 179.599 176.870 -0.019 0.000 1.073 356 L CA 1.896 56.724 54.840 -0.021 0.000 0.748 356 L CB -1.501 40.550 42.059 -0.014 0.000 0.891 356 L HN 0.271 nan 8.230 nan 0.000 0.431 357 A N -0.854 121.953 122.820 -0.021 0.000 1.883 357 A HA -0.162 4.165 4.320 0.011 0.000 0.217 357 A C 2.373 179.956 177.584 -0.002 0.000 1.186 357 A CA 1.856 53.876 52.037 -0.028 0.000 0.624 357 A CB -1.454 17.508 19.000 -0.064 0.000 0.822 357 A HN 0.503 nan 8.150 nan 0.000 0.444 358 G N -0.551 108.264 108.800 0.025 0.000 2.422 358 G HA2 -0.166 3.801 3.960 0.011 0.000 0.218 358 G HA3 -0.166 3.801 3.960 0.011 0.000 0.218 358 G C 1.557 176.484 174.900 0.045 0.000 1.146 358 G CA 0.883 46.066 45.100 0.137 0.000 0.769 358 G HN 0.440 nan 8.290 nan 0.000 0.547 359 L N 0.029 121.229 121.223 -0.038 0.000 1.955 359 L HA -0.120 4.226 4.340 0.011 0.000 0.213 359 L C 3.172 180.028 176.870 -0.023 0.000 1.072 359 L CA 1.778 56.576 54.840 -0.069 0.000 0.755 359 L CB -0.360 41.664 42.059 -0.057 0.000 0.888 359 L HN 0.207 nan 8.230 nan 0.000 0.432 360 R N -0.461 120.037 120.500 -0.004 0.000 2.094 360 R HA -0.269 4.078 4.340 0.011 0.000 0.239 360 R C 2.147 178.467 176.300 0.033 0.000 1.137 360 R CA 1.932 58.038 56.100 0.010 0.000 0.943 360 R CB -0.821 29.481 30.300 0.003 0.000 0.850 360 R HN 0.323 nan 8.270 nan 0.000 0.433 361 L N 1.227 122.479 121.223 0.049 0.000 2.081 361 L HA -0.220 4.127 4.340 0.011 0.000 0.212 361 L C 2.309 179.259 176.870 0.133 0.000 1.080 361 L CA 2.344 57.225 54.840 0.069 0.000 0.754 361 L CB -0.631 41.456 42.059 0.047 0.000 0.893 361 L HN 0.260 nan 8.230 nan 0.000 0.433 362 S N -1.178 114.616 115.700 0.156 0.000 2.419 362 S HA -0.237 4.239 4.470 0.011 0.000 0.233 362 S C 1.978 176.698 174.600 0.200 0.000 1.016 362 S CA 1.262 59.561 58.200 0.165 0.000 0.974 362 S CB -0.625 62.446 63.200 -0.216 0.000 0.786 362 S HN 0.614 nan 8.310 nan 0.000 0.492 363 K N 0.963 121.426 120.400 0.104 0.000 2.147 363 K HA -0.041 4.286 4.320 0.011 0.000 0.205 363 K C 1.981 178.638 176.600 0.095 0.000 1.049 363 K CA 1.600 57.941 56.287 0.090 0.000 0.936 363 K CB -0.167 32.361 32.500 0.047 0.000 0.722 363 K HN 0.583 nan 8.250 nan 0.000 0.446 364 E N 0.312 120.566 120.200 0.090 0.000 2.502 364 E HA -0.001 4.356 4.350 0.011 0.000 0.194 364 E C 1.198 177.846 176.600 0.079 0.000 1.062 364 E CA 0.209 56.649 56.400 0.067 0.000 0.867 364 E CB 0.257 29.983 29.700 0.044 0.000 0.888 364 E HN 0.203 nan 8.360 nan 0.000 0.510 365 L N -0.866 120.443 121.223 0.144 0.000 2.640 365 L HA 0.257 4.603 4.340 0.011 0.000 0.230 365 L C 1.038 177.928 176.870 0.033 0.000 1.123 365 L CA 0.162 55.078 54.840 0.127 0.000 0.900 365 L CB 0.663 42.886 42.059 0.273 0.000 1.146 365 L HN 0.228 nan 8.230 nan 0.000 0.484 366 G N -0.842 107.986 108.800 0.047 0.000 2.140 366 G HA2 -0.288 3.679 3.960 0.011 0.000 0.211 366 G HA3 -0.288 3.679 3.960 0.011 0.000 0.211 366 G C -0.214 174.603 174.900 -0.140 0.000 1.013 366 G CA -0.616 44.455 45.100 -0.049 0.000 0.705 366 G HN 0.144 nan 8.290 nan 0.000 0.508 367 Y N -0.846 119.466 120.300 0.019 0.000 2.346 367 Y HA 0.423 4.980 4.550 0.011 0.000 0.330 367 Y C 1.775 177.678 175.900 0.006 0.000 1.178 367 Y CA -0.353 57.755 58.100 0.015 0.000 1.331 367 Y CB 0.962 39.431 38.460 0.016 0.000 1.253 367 Y HN 0.067 nan 8.280 nan 0.000 0.529 368 L N 1.979 123.263 121.223 0.102 0.000 2.127 368 L HA -0.005 4.342 4.340 0.011 0.000 0.211 368 L C 1.057 177.971 176.870 0.073 0.000 1.089 368 L CA 1.983 56.860 54.840 0.062 0.000 0.757 368 L CB -0.807 41.279 42.059 0.046 0.000 0.899 368 L HN 0.858 nan 8.230 nan 0.000 0.434 369 G N -2.776 106.085 108.800 0.102 0.000 2.349 369 G HA2 0.437 4.404 3.960 0.011 0.000 0.294 369 G HA3 0.437 4.404 3.960 0.011 0.000 0.294 369 G C -1.644 173.280 174.900 0.040 0.000 1.380 369 G CA -0.019 45.118 45.100 0.061 0.000 0.811 369 G HN 0.163 nan 8.290 nan 0.000 0.519 370 S N -1.098 114.605 115.700 0.005 0.000 2.526 370 S HA 0.779 5.255 4.470 0.011 0.000 0.293 370 S C -1.287 173.295 174.600 -0.029 0.000 1.092 370 S CA -0.734 57.447 58.200 -0.033 0.000 0.980 370 S CB 1.930 65.103 63.200 -0.046 0.000 1.048 370 S HN 1.794 nan 8.310 nan 0.000 0.483 371 L N 2.771 123.969 121.223 -0.042 0.000 2.381 371 L HA 0.887 5.234 4.340 0.011 0.000 0.274 371 L C -0.492 176.359 176.870 -0.032 0.000 0.988 371 L CA -0.647 54.177 54.840 -0.027 0.000 0.824 371 L CB 1.370 43.419 42.059 -0.017 0.000 1.263 371 L HN 1.044 nan 8.230 nan 0.000 0.410 372 A N 6.235 129.042 122.820 -0.022 0.000 2.292 372 A HA 0.763 5.090 4.320 0.011 0.000 0.319 372 A C -0.602 176.978 177.584 -0.008 0.000 1.206 372 A CA -0.389 51.636 52.037 -0.020 0.000 0.835 372 A CB 0.287 19.276 19.000 -0.019 0.000 1.164 372 A HN 0.714 nan 8.150 nan 0.000 0.505 373 I N 2.453 123.021 120.570 -0.004 0.000 2.354 373 I HA 0.410 4.587 4.170 0.011 0.000 0.286 373 I C -0.256 175.863 176.117 0.003 0.000 1.007 373 I CA -0.187 61.116 61.300 0.005 0.000 1.167 373 I CB 1.170 39.179 38.000 0.015 0.000 1.320 373 I HN 0.737 nan 8.210 nan 0.000 0.458 374 C N 4.938 124.240 119.300 0.003 0.000 3.241 374 C HA 0.430 4.897 4.460 0.011 0.000 0.312 374 C C 0.565 175.558 174.990 0.004 0.000 1.350 374 C CA -0.465 58.554 59.018 0.003 0.000 1.415 374 C CB 2.074 29.814 27.740 -0.001 0.000 1.770 374 C HN 0.848 nan 8.230 nan 0.000 0.466 375 N N 0.352 119.055 118.700 0.005 0.000 2.220 375 N HA 0.284 5.030 4.740 0.011 0.000 0.195 375 N C -0.801 174.710 175.510 0.002 0.000 1.123 375 N CA 0.421 53.474 53.050 0.004 0.000 0.874 375 N CB 0.557 39.049 38.487 0.007 0.000 0.995 375 N HN 0.494 nan 8.380 nan 0.000 0.498 376 V N 3.419 123.333 119.914 0.000 0.000 2.350 376 V HA 0.438 4.564 4.120 0.011 0.000 0.285 376 V C -2.280 173.813 176.094 -0.002 0.000 1.014 376 V CA -1.771 60.529 62.300 -0.002 0.000 0.831 376 V CB 1.567 33.388 31.823 -0.004 0.000 1.000 376 V HN 0.073 nan 8.190 nan 0.000 0.433 377 P HA 0.124 nan 4.420 nan 0.000 0.268 377 P C 0.880 178.179 177.300 -0.002 0.000 1.204 377 P CA 0.997 64.096 63.100 -0.001 0.000 0.768 377 P CB 0.907 32.607 31.700 0.000 0.000 0.842 378 G N 2.061 110.860 108.800 -0.002 0.000 2.225 378 G HA2 -0.229 3.738 3.960 0.011 0.000 0.267 378 G HA3 -0.229 3.738 3.960 0.011 0.000 0.267 378 G C 0.297 175.195 174.900 -0.003 0.000 1.024 378 G CA 0.400 45.499 45.100 -0.002 0.000 0.784 378 G HN 0.860 nan 8.290 nan 0.000 0.507 379 S N -1.257 114.441 115.700 -0.004 0.000 2.693 379 S HA 0.726 5.203 4.470 0.011 0.000 0.276 379 S C 1.608 176.205 174.600 -0.005 0.000 1.192 379 S CA 0.481 58.679 58.200 -0.004 0.000 0.994 379 S CB 1.744 64.941 63.200 -0.005 0.000 1.012 379 S HN 0.566 nan 8.310 nan 0.000 0.550 380 S N 0.615 116.312 115.700 -0.006 0.000 2.365 380 S HA -0.129 4.348 4.470 0.011 0.000 0.225 380 S C 1.773 176.367 174.600 -0.009 0.000 1.039 380 S CA 1.592 59.788 58.200 -0.006 0.000 1.033 380 S CB -0.865 62.331 63.200 -0.006 0.000 0.887 380 S HN 0.598 nan 8.310 nan 0.000 0.447 381 L N 0.923 122.139 121.223 -0.011 0.000 2.131 381 L HA -0.086 4.260 4.340 0.011 0.000 0.210 381 L C 2.293 179.154 176.870 -0.014 0.000 1.092 381 L CA 0.689 55.520 54.840 -0.016 0.000 0.759 381 L CB -0.457 41.592 42.059 -0.018 0.000 0.903 381 L HN 0.197 nan 8.230 nan 0.000 0.435 382 V N -0.451 119.457 119.914 -0.010 0.000 2.283 382 V HA -0.246 3.881 4.120 0.011 0.000 0.243 382 V C 2.545 178.634 176.094 -0.007 0.000 1.039 382 V CA 1.645 63.940 62.300 -0.008 0.000 1.016 382 V CB -0.520 31.299 31.823 -0.005 0.000 0.650 382 V HN 0.392 nan 8.190 nan 0.000 0.449 383 R N 0.273 120.770 120.500 -0.006 0.000 2.091 383 R HA -0.166 4.180 4.340 0.011 0.000 0.238 383 R C 1.927 178.224 176.300 -0.005 0.000 1.136 383 R CA 1.748 57.846 56.100 -0.005 0.000 0.959 383 R CB -0.272 30.025 30.300 -0.004 0.000 0.856 383 R HN 0.629 nan 8.270 nan 0.000 0.437 384 E N 0.100 120.296 120.200 -0.008 0.000 2.465 384 E HA 0.099 4.456 4.350 0.011 0.000 0.191 384 E C -0.098 176.496 176.600 -0.011 0.000 1.053 384 E CA -0.136 56.259 56.400 -0.008 0.000 0.869 384 E CB 0.680 30.374 29.700 -0.009 0.000 0.977 384 E HN 0.044 nan 8.360 nan 0.000 0.483 385 S N 0.911 116.603 115.700 -0.013 0.000 2.654 385 S HA 0.075 4.551 4.470 0.011 0.000 0.283 385 S C 0.576 175.171 174.600 -0.009 0.000 1.180 385 S CA -0.770 57.420 58.200 -0.016 0.000 1.021 385 S CB 1.339 64.525 63.200 -0.022 0.000 1.018 385 S HN 0.078 nan 8.310 nan 0.000 0.532 386 D N 1.004 121.400 120.400 -0.007 0.000 2.084 386 D HA 0.042 4.689 4.640 0.011 0.000 0.196 386 D C 0.412 176.711 176.300 -0.002 0.000 0.985 386 D CA 1.311 55.310 54.000 -0.001 0.000 0.826 386 D CB 0.023 40.825 40.800 0.004 0.000 0.978 386 D HN 0.310 nan 8.370 nan 0.000 0.456 387 L N -0.423 120.798 121.223 -0.004 0.000 2.322 387 L HA 0.668 5.015 4.340 0.011 0.000 0.269 387 L C -0.469 176.398 176.870 -0.004 0.000 1.012 387 L CA -0.922 53.916 54.840 -0.002 0.000 0.815 387 L CB 2.142 44.201 42.059 -0.000 0.000 1.295 387 L HN -0.127 nan 8.230 nan 0.000 0.438 388 A N 2.568 125.387 122.820 -0.002 0.000 2.488 388 A HA 0.715 5.042 4.320 0.011 0.000 0.295 388 A C -1.401 176.184 177.584 0.001 0.000 1.045 388 A CA -0.363 51.673 52.037 -0.002 0.000 0.703 388 A CB 1.291 20.289 19.000 -0.003 0.000 1.271 388 A HN 0.606 nan 8.150 nan 0.000 0.400 389 L N 3.970 125.195 121.223 0.003 0.000 2.318 389 L HA 0.391 4.738 4.340 0.011 0.000 0.277 389 L C -0.365 176.507 176.870 0.003 0.000 1.008 389 L CA -0.600 54.243 54.840 0.004 0.000 0.846 389 L CB 1.400 43.464 42.059 0.009 0.000 1.220 389 L HN 0.666 nan 8.230 nan 0.000 0.423 390 M N 1.330 120.931 119.600 0.002 0.000 2.233 390 M HA 0.149 4.636 4.480 0.011 0.000 0.350 390 M C 1.431 177.731 176.300 0.000 0.000 1.176 390 M CA -0.048 55.252 55.300 0.001 0.000 1.150 390 M CB 0.861 33.462 32.600 0.001 0.000 1.530 390 M HN 0.592 nan 8.290 nan 0.000 0.459 391 T N -1.665 112.889 114.554 0.001 0.000 3.014 391 T HA -0.012 4.345 4.350 0.011 0.000 0.263 391 T C 0.652 175.352 174.700 -0.001 0.000 1.078 391 T CA 0.363 62.462 62.100 -0.001 0.000 1.135 391 T CB -0.174 68.694 68.868 -0.001 0.000 0.895 391 T HN 0.683 nan 8.240 nan 0.000 0.480 392 N N 1.053 119.754 118.700 0.001 0.000 2.740 392 N HA -0.162 4.585 4.740 0.011 0.000 0.248 392 N C 0.667 176.179 175.510 0.003 0.000 1.062 392 N CA 0.744 53.795 53.050 0.002 0.000 0.704 392 N CB -1.430 37.058 38.487 0.002 0.000 0.968 392 N HN 0.736 nan 8.380 nan 0.000 0.547 393 A N -0.343 122.479 122.820 0.004 0.000 2.218 393 A HA 0.508 4.835 4.320 0.011 0.000 0.209 393 A C 1.403 178.991 177.584 0.007 0.000 1.168 393 A CA 1.318 53.358 52.037 0.005 0.000 0.804 393 A CB 0.033 19.036 19.000 0.005 0.000 0.834 393 A HN 1.356 nan 8.150 nan 0.000 0.482 394 G N -1.338 107.466 108.800 0.007 0.000 2.756 394 G HA2 -0.071 3.896 3.960 0.011 0.000 0.678 394 G HA3 -0.071 3.896 3.960 0.011 0.000 0.678 394 G C -0.180 174.725 174.900 0.007 0.000 1.349 394 G CA -0.517 44.589 45.100 0.010 0.000 0.847 394 G HN 0.695 nan 8.290 nan 0.000 0.548 395 T N 0.924 115.482 114.554 0.006 0.000 2.908 395 T HA 0.359 4.716 4.350 0.011 0.000 0.301 395 T C 0.559 175.255 174.700 -0.006 0.000 1.019 395 T CA 0.992 63.090 62.100 -0.005 0.000 1.152 395 T CB 1.014 69.875 68.868 -0.012 0.000 0.966 395 T HN 0.621 nan 8.240 nan 0.000 0.540 396 E N 3.093 123.283 120.200 -0.017 0.000 2.114 396 E HA 0.236 4.593 4.350 0.011 0.000 0.266 396 E C 0.422 176.993 176.600 -0.049 0.000 0.896 396 E CA -0.601 55.789 56.400 -0.017 0.000 0.750 396 E CB 0.422 30.118 29.700 -0.006 0.000 1.121 396 E HN 0.439 nan 8.360 nan 0.000 0.413 397 I N 2.805 123.326 120.570 -0.080 0.000 2.731 397 I HA 0.082 4.259 4.170 0.011 0.000 0.260 397 I C 1.397 177.454 176.117 -0.101 0.000 1.138 397 I CA 0.530 61.722 61.300 -0.181 0.000 1.461 397 I CB -0.936 36.758 38.000 -0.510 0.000 1.128 397 I HN 0.514 nan 8.210 nan 0.000 0.438 398 G N 1.044 109.839 108.800 -0.008 0.000 2.353 398 G HA2 0.223 4.189 3.960 0.011 0.000 0.239 398 G HA3 0.223 4.189 3.960 0.011 0.000 0.239 398 G C 1.124 176.021 174.900 -0.006 0.000 1.295 398 G CA -0.257 44.859 45.100 0.026 0.000 0.884 398 G HN 0.023 nan 8.290 nan 0.000 0.537 399 V N 2.627 122.539 119.914 -0.002 0.000 2.407 399 V HA -0.063 4.064 4.120 0.011 0.000 0.248 399 V C 2.127 178.213 176.094 -0.012 0.000 1.055 399 V CA 2.013 64.308 62.300 -0.008 0.000 1.049 399 V CB -0.849 30.975 31.823 0.002 0.000 0.662 399 V HN 0.893 nan 8.190 nan 0.000 0.455 400 A N -0.299 122.511 122.820 -0.016 0.000 2.328 400 A HA 0.507 4.834 4.320 0.011 0.000 0.284 400 A C 0.354 177.916 177.584 -0.037 0.000 1.160 400 A CA 0.061 52.078 52.037 -0.035 0.000 0.818 400 A CB 0.636 19.608 19.000 -0.046 0.000 1.087 400 A HN 0.226 nan 8.150 nan 0.000 0.504 401 S N 0.727 116.402 115.700 -0.041 0.000 2.528 401 S HA 0.430 4.907 4.470 0.011 0.000 0.277 401 S C 1.321 175.903 174.600 -0.030 0.000 1.297 401 S CA 0.246 58.434 58.200 -0.020 0.000 1.052 401 S CB 0.365 63.572 63.200 0.012 0.000 0.917 401 S HN 0.998 nan 8.310 nan 0.000 0.492 402 T N 2.441 116.995 114.554 0.000 0.000 3.429 402 T HA 0.163 4.520 4.350 0.011 0.000 0.212 402 T C 1.581 176.317 174.700 0.061 0.000 0.980 402 T CA -0.092 62.011 62.100 0.005 0.000 1.201 402 T CB -0.561 68.277 68.868 -0.050 0.000 1.289 402 T HN 0.591 nan 8.240 nan 0.000 0.346 403 K N 2.199 122.610 120.400 0.019 0.000 2.209 403 K HA 0.212 4.539 4.320 0.011 0.000 0.204 403 K C 2.406 179.031 176.600 0.042 0.000 1.048 403 K CA 1.256 57.556 56.287 0.021 0.000 0.940 403 K CB -0.579 31.918 32.500 -0.005 0.000 0.729 403 K HN 0.386 nan 8.250 nan 0.000 0.451 404 A N 0.994 123.847 122.820 0.056 0.000 2.015 404 A HA -0.072 4.254 4.320 0.011 0.000 0.219 404 A C 1.892 179.536 177.584 0.100 0.000 1.163 404 A CA 0.891 52.964 52.037 0.060 0.000 0.646 404 A CB -0.630 18.402 19.000 0.053 0.000 0.806 404 A HN 0.501 nan 8.150 nan 0.000 0.448 405 F N 1.783 121.719 119.950 -0.023 0.000 2.149 405 F HA -0.121 4.413 4.527 0.013 0.000 0.294 405 F C 2.677 178.471 175.800 -0.009 0.000 1.095 405 F CA 2.270 60.256 58.000 -0.022 0.000 1.276 405 F CB -0.641 38.335 39.000 -0.039 0.000 1.023 405 F HN 0.302 nan 8.300 nan 0.000 0.480 406 T N -2.463 112.082 114.554 -0.015 0.000 2.821 406 T HA -0.188 4.169 4.350 0.011 0.000 0.267 406 T C 2.022 176.666 174.700 -0.093 0.000 1.046 406 T CA 1.757 63.798 62.100 -0.098 0.000 1.139 406 T CB -1.481 67.396 68.868 0.015 0.000 0.871 406 T HN 0.456 nan 8.240 nan 0.000 0.454 407 T N 0.038 114.564 114.554 -0.047 0.000 2.904 407 T HA -0.054 4.303 4.350 0.011 0.000 0.267 407 T C 2.110 176.780 174.700 -0.050 0.000 1.059 407 T CA 0.945 63.023 62.100 -0.036 0.000 1.137 407 T CB -0.549 68.311 68.868 -0.014 0.000 0.879 407 T HN 0.460 nan 8.240 nan 0.000 0.467 408 Q N 0.643 120.399 119.800 -0.073 0.000 2.084 408 Q HA 0.103 4.449 4.340 0.011 0.000 0.202 408 Q C 2.400 178.350 176.000 -0.084 0.000 0.978 408 Q CA 1.373 57.135 55.803 -0.069 0.000 0.844 408 Q CB -0.441 28.254 28.738 -0.071 0.000 0.898 408 Q HN 0.513 nan 8.270 nan 0.000 0.426 409 L N -0.155 120.967 121.223 -0.169 0.000 2.083 409 L HA -0.180 4.167 4.340 0.011 0.000 0.209 409 L C 2.341 179.255 176.870 0.073 0.000 1.083 409 L CA 1.077 55.893 54.840 -0.039 0.000 0.752 409 L CB -0.575 41.408 42.059 -0.126 0.000 0.899 409 L HN 0.270 nan 8.230 nan 0.000 0.433 410 T N -0.462 114.083 114.554 -0.016 0.000 2.674 410 T HA -0.161 4.196 4.350 0.011 0.000 0.265 410 T C 2.017 176.686 174.700 -0.052 0.000 1.039 410 T CA 1.477 63.552 62.100 -0.043 0.000 1.150 410 T CB -0.259 68.585 68.868 -0.040 0.000 0.864 410 T HN 0.058 nan 8.240 nan 0.000 0.427 411 V N 1.555 121.452 119.914 -0.027 0.000 2.332 411 V HA -0.139 3.988 4.120 0.011 0.000 0.248 411 V C 2.490 178.582 176.094 -0.002 0.000 1.055 411 V CA 1.505 63.795 62.300 -0.016 0.000 1.038 411 V CB -0.744 31.078 31.823 -0.002 0.000 0.651 411 V HN 0.414 nan 8.190 nan 0.000 0.450 412 L N -1.044 120.200 121.223 0.034 0.000 2.131 412 L HA -0.164 4.183 4.340 0.011 0.000 0.210 412 L C 2.382 179.209 176.870 -0.072 0.000 1.092 412 L CA 0.943 55.822 54.840 0.065 0.000 0.759 412 L CB -0.482 41.672 42.059 0.158 0.000 0.903 412 L HN 0.311 nan 8.230 nan 0.000 0.435 413 L N -0.652 120.482 121.223 -0.149 0.000 2.093 413 L HA -0.179 4.168 4.340 0.011 0.000 0.208 413 L C 2.417 179.106 176.870 -0.302 0.000 1.085 413 L CA 1.724 56.291 54.840 -0.454 0.000 0.755 413 L CB -0.396 41.243 42.059 -0.700 0.000 0.904 413 L HN 0.192 nan 8.230 nan 0.000 0.435 414 M N -1.857 117.636 119.600 -0.179 0.000 2.108 414 M HA -0.245 4.242 4.480 0.011 0.000 0.261 414 M C 2.123 178.372 176.300 -0.086 0.000 1.066 414 M CA 1.585 56.812 55.300 -0.122 0.000 1.107 414 M CB -0.438 32.117 32.600 -0.074 0.000 1.356 414 M HN 0.279 nan 8.290 nan 0.000 0.406 415 L N -0.088 121.111 121.223 -0.041 0.000 2.083 415 L HA -0.123 4.224 4.340 0.011 0.000 0.209 415 L C 2.173 179.069 176.870 0.042 0.000 1.083 415 L CA 1.382 56.250 54.840 0.047 0.000 0.752 415 L CB -0.403 41.757 42.059 0.168 0.000 0.899 415 L HN 0.032 nan 8.230 nan 0.000 0.433 416 V N -0.445 119.387 119.914 -0.135 0.000 2.407 416 V HA -0.273 3.854 4.120 0.011 0.000 0.248 416 V C 2.691 178.717 176.094 -0.113 0.000 1.055 416 V CA 1.479 63.658 62.300 -0.201 0.000 1.049 416 V CB -1.326 30.227 31.823 -0.450 0.000 0.662 416 V HN 0.564 nan 8.190 nan 0.000 0.455 417 A N 0.496 123.226 122.820 -0.151 0.000 1.845 417 A HA -0.271 4.056 4.320 0.011 0.000 0.215 417 A C 2.248 179.780 177.584 -0.087 0.000 1.195 417 A CA 2.338 54.291 52.037 -0.139 0.000 0.616 417 A CB -0.593 18.310 19.000 -0.162 0.000 0.832 417 A HN 0.480 nan 8.150 nan 0.000 0.443 418 K N 0.099 120.463 120.400 -0.059 0.000 2.059 418 K HA -0.123 4.203 4.320 0.011 0.000 0.212 418 K C 1.750 178.346 176.600 -0.007 0.000 1.050 418 K CA 1.937 58.206 56.287 -0.030 0.000 0.927 418 K CB -0.585 31.908 32.500 -0.011 0.000 0.714 418 K HN 0.473 nan 8.250 nan 0.000 0.447 419 L N 0.672 121.911 121.223 0.028 0.000 2.141 419 L HA -0.116 4.231 4.340 0.011 0.000 0.209 419 L C 2.403 179.288 176.870 0.025 0.000 1.094 419 L CA 1.366 56.235 54.840 0.048 0.000 0.763 419 L CB -0.736 41.392 42.059 0.115 0.000 0.908 419 L HN 0.357 nan 8.230 nan 0.000 0.437 420 S N -0.492 115.210 115.700 0.002 0.000 2.419 420 S HA -0.193 4.284 4.470 0.011 0.000 0.233 420 S C 2.079 176.663 174.600 -0.027 0.000 1.016 420 S CA 0.654 58.846 58.200 -0.013 0.000 0.974 420 S CB -0.274 62.900 63.200 -0.043 0.000 0.786 420 S HN 0.364 nan 8.310 nan 0.000 0.492 421 R N 1.153 121.628 120.500 -0.040 0.000 2.056 421 R HA 0.158 4.505 4.340 0.011 0.000 0.227 421 R C 2.345 178.631 176.300 -0.023 0.000 1.149 421 R CA 1.459 57.531 56.100 -0.046 0.000 0.937 421 R CB -0.703 29.560 30.300 -0.062 0.000 0.835 421 R HN 0.451 nan 8.270 nan 0.000 0.430 422 L N 1.235 122.450 121.223 -0.013 0.000 2.270 422 L HA -0.202 4.145 4.340 0.011 0.000 0.217 422 L C 1.800 178.670 176.870 -0.000 0.000 1.107 422 L CA 1.215 56.052 54.840 -0.004 0.000 0.772 422 L CB -0.413 41.647 42.059 0.002 0.000 0.902 422 L HN 0.087 nan 8.230 nan 0.000 0.439 423 K N 0.520 120.921 120.400 0.003 0.000 2.404 423 K HA 0.181 4.508 4.320 0.011 0.000 0.194 423 K C 1.020 177.621 176.600 0.001 0.000 1.023 423 K CA 0.668 56.959 56.287 0.006 0.000 1.094 423 K CB 0.334 32.842 32.500 0.015 0.000 0.841 423 K HN 0.304 nan 8.250 nan 0.000 0.523 424 G N 2.534 111.330 108.800 -0.006 0.000 2.359 424 G HA2 -0.258 3.709 3.960 0.011 0.000 0.298 424 G HA3 -0.258 3.709 3.960 0.011 0.000 0.298 424 G C -0.150 174.745 174.900 -0.009 0.000 1.030 424 G CA 0.120 45.214 45.100 -0.009 0.000 1.149 424 G HN 0.186 nan 8.290 nan 0.000 0.512 425 L N -0.424 120.790 121.223 -0.015 0.000 2.400 425 L HA 0.516 4.863 4.340 0.011 0.000 0.264 425 L C 0.910 177.767 176.870 -0.022 0.000 1.061 425 L CA -1.226 53.606 54.840 -0.013 0.000 0.799 425 L CB 0.549 42.601 42.059 -0.012 0.000 1.240 425 L HN 0.193 nan 8.230 nan 0.000 0.461 426 D N 0.479 120.870 120.400 -0.015 0.000 2.583 426 D HA -0.032 4.614 4.640 0.011 0.000 0.232 426 D C 0.677 176.953 176.300 -0.042 0.000 1.128 426 D CA 0.519 54.511 54.000 -0.014 0.000 0.859 426 D CB 1.387 42.187 40.800 -0.000 0.000 1.169 426 D HN 0.600 nan 8.370 nan 0.000 0.481 427 A N 3.092 125.886 122.820 -0.044 0.000 2.216 427 A HA -0.108 4.218 4.320 0.011 0.000 0.214 427 A C 2.129 179.629 177.584 -0.139 0.000 1.160 427 A CA 1.419 53.378 52.037 -0.129 0.000 0.725 427 A CB -0.486 18.448 19.000 -0.109 0.000 0.784 427 A HN 0.619 nan 8.150 nan 0.000 0.472 428 S N 0.682 116.378 115.700 -0.007 0.000 2.359 428 S HA -0.214 4.263 4.470 0.011 0.000 0.224 428 S C 1.775 176.356 174.600 -0.031 0.000 1.035 428 S CA 1.462 59.689 58.200 0.046 0.000 1.018 428 S CB -0.846 62.382 63.200 0.047 0.000 0.876 428 S HN 0.477 nan 8.310 nan 0.000 0.448 429 I N 2.512 123.044 120.570 -0.063 0.000 2.087 429 I HA -0.281 3.896 4.170 0.011 0.000 0.240 429 I C 2.980 179.004 176.117 -0.154 0.000 1.054 429 I CA 2.236 63.481 61.300 -0.092 0.000 1.311 429 I CB -0.502 37.450 38.000 -0.080 0.000 1.024 429 I HN 0.458 nan 8.210 nan 0.000 0.402 430 E N -0.041 120.029 120.200 -0.217 0.000 2.153 430 E HA -0.260 4.097 4.350 0.011 0.000 0.194 430 E C 2.181 178.602 176.600 -0.299 0.000 0.988 430 E CA 1.217 57.453 56.400 -0.272 0.000 0.811 430 E CB 0.023 29.534 29.700 -0.315 0.000 0.746 430 E HN 0.553 nan 8.360 nan 0.000 0.466 431 H N 0.639 119.582 119.070 -0.212 0.000 2.363 431 H HA -0.073 4.490 4.556 0.011 0.000 0.301 431 H C 1.691 176.662 175.328 -0.595 0.000 1.074 431 H CA 1.495 57.301 56.048 -0.404 0.000 1.354 431 H CB -0.247 29.372 29.762 -0.238 0.000 1.397 431 H HN 0.257 nan 8.280 nan 0.000 0.516 432 D N 0.584 120.895 120.400 -0.149 0.000 2.133 432 D HA -0.121 4.526 4.640 0.011 0.000 0.195 432 D C 2.398 178.609 176.300 -0.149 0.000 0.997 432 D CA 0.733 54.681 54.000 -0.086 0.000 0.840 432 D CB -0.407 40.370 40.800 -0.038 0.000 0.947 432 D HN 0.327 nan 8.370 nan 0.000 0.452 433 I N 0.112 120.561 120.570 -0.201 0.000 2.226 433 I HA -0.223 3.953 4.170 0.011 0.000 0.245 433 I C 2.338 178.334 176.117 -0.203 0.000 1.100 433 I CA 0.593 61.755 61.300 -0.230 0.000 1.374 433 I CB -0.120 37.715 38.000 -0.275 0.000 1.057 433 I HN -0.093 nan 8.210 nan 0.000 0.413 434 V N 0.417 120.195 119.914 -0.227 0.000 2.407 434 V HA -0.281 3.846 4.120 0.011 0.000 0.248 434 V C 2.481 178.517 176.094 -0.096 0.000 1.055 434 V CA 1.777 63.974 62.300 -0.172 0.000 1.049 434 V CB -0.981 30.747 31.823 -0.158 0.000 0.662 434 V HN 0.418 nan 8.190 nan 0.000 0.455 435 H N 0.657 119.709 119.070 -0.029 0.000 2.326 435 H HA -0.039 4.524 4.556 0.011 0.000 0.301 435 H C 2.481 177.775 175.328 -0.057 0.000 1.081 435 H CA 1.487 57.512 56.048 -0.038 0.000 1.334 435 H CB -1.030 28.713 29.762 -0.031 0.000 1.385 435 H HN 0.440 nan 8.280 nan 0.000 0.504 436 G N 1.161 109.982 108.800 0.034 0.000 2.476 436 G HA2 -0.221 3.745 3.960 0.011 0.000 0.218 436 G HA3 -0.221 3.745 3.960 0.011 0.000 0.218 436 G C 1.910 176.780 174.900 -0.050 0.000 1.164 436 G CA 0.903 45.982 45.100 -0.034 0.000 0.768 436 G HN 0.306 nan 8.290 nan 0.000 0.560 437 L N -0.031 121.149 121.223 -0.071 0.000 2.131 437 L HA -0.133 4.214 4.340 0.011 0.000 0.210 437 L C 3.156 180.008 176.870 -0.031 0.000 1.092 437 L CA 1.178 55.978 54.840 -0.066 0.000 0.759 437 L CB -0.398 41.609 42.059 -0.087 0.000 0.903 437 L HN 0.329 nan 8.230 nan 0.000 0.435 438 Q N -0.357 119.439 119.800 -0.007 0.000 2.172 438 Q HA -0.106 4.241 4.340 0.011 0.000 0.200 438 Q C 2.407 178.407 176.000 -0.000 0.000 0.964 438 Q CA 1.313 57.119 55.803 0.006 0.000 0.855 438 Q CB -0.172 28.585 28.738 0.032 0.000 0.918 438 Q HN 0.548 nan 8.270 nan 0.000 0.444 439 A N 0.864 123.682 122.820 -0.005 0.000 2.014 439 A HA -0.112 4.215 4.320 0.011 0.000 0.218 439 A C 2.005 179.578 177.584 -0.019 0.000 1.163 439 A CA 0.497 52.524 52.037 -0.018 0.000 0.652 439 A CB -0.422 18.558 19.000 -0.033 0.000 0.808 439 A HN 0.297 nan 8.150 nan 0.000 0.449 440 L N 0.765 121.977 121.223 -0.019 0.000 1.991 440 L HA -0.149 4.198 4.340 0.011 0.000 0.221 440 L C -0.722 176.161 176.870 0.021 0.000 1.079 440 L CA 2.881 57.720 54.840 -0.002 0.000 0.778 440 L CB -1.307 40.748 42.059 -0.007 0.000 0.893 440 L HN 0.194 nan 8.230 nan 0.000 0.437 441 P HA -0.148 nan 4.420 nan 0.000 0.216 441 P C 1.682 179.001 177.300 0.032 0.000 1.150 441 P CA 2.133 65.246 63.100 0.021 0.000 0.843 441 P CB -0.270 31.438 31.700 0.014 0.000 0.787 442 S N -2.240 113.477 115.700 0.029 0.000 2.503 442 S HA 0.106 4.583 4.470 0.011 0.000 0.217 442 S C 1.898 176.534 174.600 0.059 0.000 0.999 442 S CA -0.093 58.130 58.200 0.037 0.000 0.914 442 S CB -0.482 62.733 63.200 0.024 0.000 0.782 442 S HN -0.085 nan 8.310 nan 0.000 0.520 443 R N 1.477 122.012 120.500 0.059 0.000 2.096 443 R HA 0.209 4.556 4.340 0.011 0.000 0.235 443 R C 2.002 178.480 176.300 0.297 0.000 1.127 443 R CA 1.051 57.220 56.100 0.115 0.000 0.968 443 R CB -0.968 29.327 30.300 -0.008 0.000 0.861 443 R HN 0.499 nan 8.270 nan 0.000 0.440 444 I N 0.400 121.078 120.570 0.180 0.000 2.353 444 I HA -0.180 3.997 4.170 0.011 0.000 0.248 444 I C 2.021 178.160 176.117 0.036 0.000 1.119 444 I CA 1.039 62.395 61.300 0.094 0.000 1.417 444 I CB -0.146 37.877 38.000 0.039 0.000 1.078 444 I HN 0.147 nan 8.210 nan 0.000 0.421 445 E N 0.277 120.509 120.200 0.053 0.000 2.150 445 E HA -0.248 4.109 4.350 0.011 0.000 0.193 445 E C 2.174 178.811 176.600 0.061 0.000 0.985 445 E CA 0.860 57.290 56.400 0.049 0.000 0.814 445 E CB 0.062 29.795 29.700 0.055 0.000 0.752 445 E HN 0.435 nan 8.360 nan 0.000 0.466 446 Q N -0.269 119.586 119.800 0.091 0.000 2.050 446 Q HA -0.208 4.139 4.340 0.011 0.000 0.202 446 Q C 2.118 178.169 176.000 0.084 0.000 0.980 446 Q CA 1.505 57.375 55.803 0.111 0.000 0.840 446 Q CB -0.047 28.794 28.738 0.170 0.000 0.898 446 Q HN 0.219 nan 8.270 nan 0.000 0.424 447 M N 0.245 119.873 119.600 0.046 0.000 2.175 447 M HA -0.106 4.380 4.480 0.011 0.000 0.264 447 M C 1.581 177.817 176.300 -0.107 0.000 1.063 447 M CA 1.452 56.666 55.300 -0.144 0.000 1.119 447 M CB -0.092 32.238 32.600 -0.450 0.000 1.377 447 M HN 0.171 nan 8.290 nan 0.000 0.415 448 L N -0.359 120.814 121.223 -0.082 0.000 2.353 448 L HA -0.152 4.195 4.340 0.011 0.000 0.220 448 L C 2.242 179.144 176.870 0.053 0.000 1.133 448 L CA 1.240 56.037 54.840 -0.073 0.000 0.798 448 L CB -0.964 41.042 42.059 -0.088 0.000 0.922 448 L HN 0.519 nan 8.230 nan 0.000 0.445 449 S N -1.491 114.242 115.700 0.055 0.000 2.527 449 S HA -0.075 4.401 4.470 0.011 0.000 0.222 449 S C 1.622 176.262 174.600 0.066 0.000 0.985 449 S CA 0.100 58.346 58.200 0.078 0.000 0.921 449 S CB -0.023 63.219 63.200 0.071 0.000 0.772 449 S HN 0.402 nan 8.310 nan 0.000 0.529 450 Q N 1.321 121.148 119.800 0.045 0.000 2.403 450 Q HA 0.109 4.456 4.340 0.011 0.000 0.203 450 Q C 1.070 177.102 176.000 0.053 0.000 0.932 450 Q CA 0.651 56.481 55.803 0.045 0.000 0.945 450 Q CB -0.500 28.258 28.738 0.034 0.000 1.045 450 Q HN 0.724 nan 8.270 nan 0.000 0.511 451 D N 1.935 122.382 120.400 0.079 0.000 2.157 451 D HA -0.227 4.419 4.640 0.011 0.000 0.191 451 D C 1.415 177.741 176.300 0.044 0.000 1.004 451 D CA 1.697 55.768 54.000 0.118 0.000 0.854 451 D CB 0.280 41.230 40.800 0.249 0.000 0.936 451 D HN 0.145 nan 8.370 nan 0.000 0.446 452 K N -0.608 119.813 120.400 0.035 0.000 2.209 452 K HA -0.080 4.247 4.320 0.011 0.000 0.204 452 K C 2.383 178.968 176.600 -0.025 0.000 1.048 452 K CA 0.894 57.173 56.287 -0.014 0.000 0.940 452 K CB -0.015 32.490 32.500 0.009 0.000 0.729 452 K HN 0.201 nan 8.250 nan 0.000 0.451 453 R N 0.288 120.794 120.500 0.009 0.000 2.115 453 R HA -0.002 4.345 4.340 0.011 0.000 0.226 453 R C 2.051 178.364 176.300 0.021 0.000 1.100 453 R CA 0.729 56.842 56.100 0.021 0.000 0.980 453 R CB -0.093 30.236 30.300 0.048 0.000 0.875 453 R HN 0.097 nan 8.270 nan 0.000 0.445 454 I N 0.976 121.558 120.570 0.020 0.000 2.353 454 I HA -0.168 4.008 4.170 0.011 0.000 0.248 454 I C 2.354 178.430 176.117 -0.068 0.000 1.119 454 I CA 1.227 62.554 61.300 0.045 0.000 1.417 454 I CB -1.080 36.984 38.000 0.106 0.000 1.078 454 I HN 0.248 nan 8.210 nan 0.000 0.421 455 E N 1.468 121.499 120.200 -0.282 0.000 2.085 455 E HA -0.234 4.122 4.350 0.011 0.000 0.194 455 E C 2.290 178.799 176.600 -0.151 0.000 0.994 455 E CA 1.740 57.858 56.400 -0.470 0.000 0.801 455 E CB 0.063 29.418 29.700 -0.575 0.000 0.743 455 E HN 0.417 nan 8.360 nan 0.000 0.453 456 A N 0.841 123.614 122.820 -0.078 0.000 1.898 456 A HA -0.143 4.183 4.320 0.011 0.000 0.216 456 A C 2.150 179.744 177.584 0.016 0.000 1.181 456 A CA 1.288 53.312 52.037 -0.021 0.000 0.620 456 A CB -0.665 18.331 19.000 -0.007 0.000 0.819 456 A HN 0.402 nan 8.150 nan 0.000 0.442 457 L N -0.151 121.095 121.223 0.038 0.000 2.131 457 L HA -0.049 4.298 4.340 0.011 0.000 0.210 457 L C 2.586 179.546 176.870 0.150 0.000 1.092 457 L CA 1.984 56.880 54.840 0.094 0.000 0.759 457 L CB -0.652 41.465 42.059 0.098 0.000 0.903 457 L HN 0.340 nan 8.230 nan 0.000 0.435 458 A N -0.729 122.150 122.820 0.099 0.000 1.978 458 A HA -0.245 4.082 4.320 0.011 0.000 0.220 458 A C 2.114 179.780 177.584 0.137 0.000 1.170 458 A CA 1.829 53.941 52.037 0.124 0.000 0.636 458 A CB -0.614 18.449 19.000 0.106 0.000 0.810 458 A HN 0.651 nan 8.150 nan 0.000 0.448 459 E N -0.343 119.904 120.200 0.078 0.000 2.153 459 E HA -0.200 4.157 4.350 0.011 0.000 0.194 459 E C 1.050 177.665 176.600 0.025 0.000 0.988 459 E CA 1.204 57.629 56.400 0.042 0.000 0.811 459 E CB -0.209 29.500 29.700 0.016 0.000 0.746 459 E HN 0.551 nan 8.360 nan 0.000 0.466 460 D N -0.766 119.649 120.400 0.025 0.000 2.317 460 D HA -0.048 4.599 4.640 0.011 0.000 0.211 460 D C 0.841 176.980 176.300 -0.269 0.000 0.966 460 D CA 0.681 54.605 54.000 -0.127 0.000 0.876 460 D CB 0.082 40.748 40.800 -0.223 0.000 0.927 460 D HN 0.129 nan 8.370 nan 0.000 0.519 461 F N -0.268 119.613 119.950 -0.114 0.000 2.717 461 F HA 0.067 4.602 4.527 0.013 0.000 0.297 461 F C 2.324 178.075 175.800 -0.082 0.000 1.113 461 F CA -0.011 57.924 58.000 -0.108 0.000 1.319 461 F CB 0.016 38.952 39.000 -0.107 0.000 1.097 461 F HN -0.133 nan 8.300 nan 0.000 0.595 462 S N -0.129 115.623 115.700 0.087 0.000 2.440 462 S HA -0.195 4.281 4.470 0.011 0.000 0.238 462 S C 1.275 175.857 174.600 -0.030 0.000 1.010 462 S CA 1.622 59.839 58.200 0.028 0.000 0.972 462 S CB -0.504 62.708 63.200 0.020 0.000 0.774 462 S HN 0.508 nan 8.310 nan 0.000 0.501 463 D N -0.295 120.061 120.400 -0.074 0.000 2.440 463 D HA 0.190 4.837 4.640 0.011 0.000 0.216 463 D C 0.007 176.125 176.300 -0.303 0.000 1.150 463 D CA -0.294 53.623 54.000 -0.139 0.000 0.832 463 D CB -0.018 40.729 40.800 -0.088 0.000 0.992 463 D HN 0.155 nan 8.370 nan 0.000 0.502 464 K N 0.360 120.613 120.400 -0.246 0.000 2.098 464 K HA 0.258 4.585 4.320 0.011 0.000 0.261 464 K C 0.178 176.561 176.600 -0.362 0.000 0.987 464 K CA -0.468 55.651 56.287 -0.280 0.000 0.916 464 K CB 1.136 33.574 32.500 -0.102 0.000 1.039 464 K HN 0.165 nan 8.250 nan 0.000 0.455 465 H N -0.557 118.544 119.070 0.052 0.000 2.622 465 H HA 0.170 4.736 4.556 0.016 0.000 0.269 465 H C -0.045 175.149 175.328 -0.224 0.000 0.977 465 H CA 0.155 56.155 56.048 -0.080 0.000 1.179 465 H CB 0.453 30.113 29.762 -0.169 0.000 1.458 465 H HN 0.415 nan 8.280 nan 0.000 0.531 466 H N -0.545 118.624 119.070 0.165 0.000 2.985 466 H HA 0.754 5.312 4.556 0.005 0.000 0.360 466 H C -0.945 174.458 175.328 0.125 0.000 1.221 466 H CA -0.992 55.128 56.048 0.121 0.000 1.121 466 H CB 2.295 32.088 29.762 0.053 0.000 1.854 466 H HN 0.159 nan 8.280 nan 0.000 0.551 467 A N 1.436 124.423 122.820 0.280 0.000 2.566 467 A HA 0.462 4.789 4.320 0.011 0.000 0.297 467 A C -2.039 175.706 177.584 0.269 0.000 1.059 467 A CA -0.524 51.682 52.037 0.280 0.000 0.691 467 A CB 1.935 21.177 19.000 0.403 0.000 1.282 467 A HN 0.373 nan 8.150 nan 0.000 0.401 468 L N 1.756 123.100 121.223 0.202 0.000 2.325 468 L HA 0.821 5.168 4.340 0.011 0.000 0.281 468 L C -1.756 175.252 176.870 0.230 0.000 1.004 468 L CA -0.289 54.679 54.840 0.213 0.000 0.823 468 L CB 0.787 42.901 42.059 0.092 0.000 1.236 468 L HN 0.538 nan 8.230 nan 0.000 0.415 469 F N 5.649 125.690 119.950 0.151 0.000 2.415 469 F HA 0.582 5.114 4.527 0.009 0.000 0.348 469 F C -0.225 175.684 175.800 0.182 0.000 1.119 469 F CA -0.440 57.651 58.000 0.153 0.000 1.069 469 F CB 1.194 40.260 39.000 0.110 0.000 1.124 469 F HN 0.218 nan 8.300 nan 0.000 0.472 470 L N 2.690 124.087 121.223 0.291 0.000 2.342 470 L HA 0.967 5.314 4.340 0.011 0.000 0.271 470 L C 0.132 177.138 176.870 0.226 0.000 1.008 470 L CA -0.800 54.193 54.840 0.255 0.000 0.818 470 L CB 2.156 44.316 42.059 0.168 0.000 1.296 470 L HN 0.736 nan 8.230 nan 0.000 0.427 471 G N 1.186 110.127 108.800 0.235 0.000 2.673 471 G HA2 0.554 4.520 3.960 0.011 0.000 0.292 471 G HA3 0.554 4.520 3.960 0.011 0.000 0.292 471 G C -2.196 172.792 174.900 0.147 0.000 1.450 471 G CA -0.632 44.575 45.100 0.179 0.000 0.837 471 G HN 0.510 nan 8.290 nan 0.000 0.505 472 R N 0.422 120.960 120.500 0.062 0.000 2.686 472 R HA 0.628 4.975 4.340 0.011 0.000 0.286 472 R C 0.911 177.168 176.300 -0.071 0.000 0.969 472 R CA 0.645 56.751 56.100 0.009 0.000 0.898 472 R CB 1.520 31.823 30.300 0.005 0.000 1.183 472 R HN 1.947 nan 8.270 nan 0.000 0.456 473 G N 3.574 112.295 108.800 -0.131 0.000 2.596 473 G HA2 -0.434 3.532 3.960 0.011 0.000 0.295 473 G HA3 -0.434 3.532 3.960 0.011 0.000 0.295 473 G C 0.401 174.666 174.900 -1.060 0.000 1.240 473 G CA 0.702 45.498 45.100 -0.507 0.000 0.985 473 G HN 0.877 nan 8.290 nan 0.000 0.555 474 D N 0.153 120.003 120.400 -0.917 0.000 2.351 474 D HA -0.050 4.597 4.640 0.011 0.000 0.216 474 D C 1.896 177.969 176.300 -0.379 0.000 0.968 474 D CA 1.834 55.398 54.000 -0.728 0.000 0.899 474 D CB -0.189 40.381 40.800 -0.384 0.000 0.907 474 D HN 0.485 nan 8.370 nan 0.000 0.514 475 Q N -1.043 118.608 119.800 -0.248 0.000 2.384 475 Q HA -0.019 4.327 4.340 0.011 0.000 0.207 475 Q C 1.417 177.399 176.000 -0.030 0.000 0.904 475 Q CA -0.019 55.719 55.803 -0.108 0.000 0.933 475 Q CB -0.264 28.428 28.738 -0.077 0.000 1.077 475 Q HN 0.471 nan 8.270 nan 0.000 0.522 476 Y N 2.943 123.146 120.300 -0.162 0.000 2.145 476 Y HA -0.091 4.465 4.550 0.011 0.000 0.286 476 Y C -0.940 174.949 175.900 -0.018 0.000 1.145 476 Y CA 1.173 59.242 58.100 -0.052 0.000 1.148 476 Y CB -1.158 37.284 38.460 -0.030 0.000 0.981 476 Y HN 0.060 nan 8.280 nan 0.000 0.507 477 P HA -0.136 nan 4.420 nan 0.000 0.223 477 P C 1.581 178.762 177.300 -0.198 0.000 1.151 477 P CA 1.318 64.188 63.100 -0.383 0.000 0.787 477 P CB -0.019 31.540 31.700 -0.235 0.000 0.788 478 I N -0.533 119.974 120.570 -0.105 0.000 2.500 478 I HA -0.049 4.128 4.170 0.011 0.000 0.252 478 I C 2.189 178.279 176.117 -0.045 0.000 1.142 478 I CA 0.788 62.074 61.300 -0.024 0.000 1.451 478 I CB -1.843 36.179 38.000 0.036 0.000 1.093 478 I HN -0.092 nan 8.210 nan 0.000 0.430 479 A N 1.200 124.018 122.820 -0.003 0.000 1.902 479 A HA -0.142 4.185 4.320 0.011 0.000 0.217 479 A C 2.392 179.921 177.584 -0.091 0.000 1.181 479 A CA 1.184 53.279 52.037 0.096 0.000 0.623 479 A CB -0.774 18.361 19.000 0.224 0.000 0.818 479 A HN 0.365 nan 8.150 nan 0.000 0.443 480 L N -0.846 120.262 121.223 -0.192 0.000 2.012 480 L HA -0.236 4.111 4.340 0.011 0.000 0.210 480 L C 2.699 179.413 176.870 -0.259 0.000 1.073 480 L CA 1.947 56.655 54.840 -0.221 0.000 0.748 480 L CB -0.558 41.343 42.059 -0.263 0.000 0.891 480 L HN 0.468 nan 8.230 nan 0.000 0.431 481 E N 0.527 120.553 120.200 -0.290 0.000 2.150 481 E HA -0.136 4.221 4.350 0.011 0.000 0.193 481 E C 2.065 178.419 176.600 -0.411 0.000 0.985 481 E CA 1.343 57.507 56.400 -0.393 0.000 0.814 481 E CB -0.333 29.015 29.700 -0.586 0.000 0.752 481 E HN 0.345 nan 8.360 nan 0.000 0.466 482 G N 0.284 108.829 108.800 -0.424 0.000 2.404 482 G HA2 -0.216 3.751 3.960 0.011 0.000 0.215 482 G HA3 -0.216 3.751 3.960 0.011 0.000 0.215 482 G C 1.718 175.966 174.900 -1.088 0.000 1.174 482 G CA 1.047 45.798 45.100 -0.581 0.000 0.780 482 G HN 0.439 nan 8.290 nan 0.000 0.537 483 A N 0.399 122.457 122.820 -1.269 0.000 1.902 483 A HA 0.070 4.397 4.320 0.011 0.000 0.217 483 A C 2.354 179.695 177.584 -0.405 0.000 1.181 483 A CA 1.691 53.166 52.037 -0.936 0.000 0.623 483 A CB -0.447 18.269 19.000 -0.474 0.000 0.818 483 A HN 0.460 nan 8.150 nan 0.000 0.443 484 L N -0.319 120.713 121.223 -0.318 0.000 2.046 484 L HA -0.142 4.205 4.340 0.011 0.000 0.208 484 L C 2.136 178.897 176.870 -0.183 0.000 1.077 484 L CA 2.108 56.833 54.840 -0.192 0.000 0.747 484 L CB -0.458 41.497 42.059 -0.174 0.000 0.896 484 L HN 0.171 nan 8.230 nan 0.000 0.432 485 K N -0.411 119.844 120.400 -0.242 0.000 2.057 485 K HA -0.119 4.208 4.320 0.011 0.000 0.207 485 K C 2.219 178.737 176.600 -0.136 0.000 1.049 485 K CA 1.451 57.629 56.287 -0.182 0.000 0.931 485 K CB -0.562 31.817 32.500 -0.201 0.000 0.714 485 K HN 0.400 nan 8.250 nan 0.000 0.440 486 L N 0.976 122.109 121.223 -0.151 0.000 2.083 486 L HA -0.200 4.147 4.340 0.011 0.000 0.209 486 L C 2.430 179.291 176.870 -0.015 0.000 1.083 486 L CA 1.347 56.152 54.840 -0.058 0.000 0.752 486 L CB -0.233 41.841 42.059 0.024 0.000 0.899 486 L HN 0.216 nan 8.230 nan 0.000 0.433 487 K N -0.089 120.307 120.400 -0.007 0.000 2.002 487 K HA -0.214 4.113 4.320 0.011 0.000 0.209 487 K C 1.926 178.575 176.600 0.081 0.000 1.048 487 K CA 1.649 57.970 56.287 0.057 0.000 0.930 487 K CB -0.102 32.421 32.500 0.038 0.000 0.714 487 K HN 0.362 nan 8.250 nan 0.000 0.438 488 E N 0.484 120.697 120.200 0.022 0.000 2.038 488 E HA -0.194 4.162 4.350 0.011 0.000 0.195 488 E C 2.028 178.655 176.600 0.045 0.000 1.000 488 E CA 1.744 58.169 56.400 0.042 0.000 0.803 488 E CB -0.096 29.593 29.700 -0.018 0.000 0.750 488 E HN 0.481 nan 8.360 nan 0.000 0.448 489 I N -2.479 118.037 120.570 -0.090 0.000 4.070 489 I HA 0.165 4.342 4.170 0.011 0.000 0.328 489 I C 1.784 177.603 176.117 -0.496 0.000 1.298 489 I CA 0.294 61.453 61.300 -0.235 0.000 1.173 489 I CB 0.627 38.533 38.000 -0.157 0.000 1.051 489 I HN -0.063 nan 8.210 nan 0.000 0.409 490 S N -0.870 114.600 115.700 -0.383 0.000 2.526 490 S HA 0.124 4.600 4.470 0.011 0.000 0.220 490 S C 0.580 174.974 174.600 -0.344 0.000 1.017 490 S CA -0.206 57.753 58.200 -0.401 0.000 0.930 490 S CB -0.342 62.757 63.200 -0.168 0.000 0.856 490 S HN 0.465 nan 8.310 nan 0.000 0.497 491 Y N 0.237 120.537 120.300 0.000 0.000 3.929 491 Y HA -0.169 4.386 4.550 0.007 0.000 0.225 491 Y C 0.100 176.021 175.900 0.035 0.000 1.200 491 Y CA -0.531 57.574 58.100 0.009 0.000 1.791 491 Y CB -2.964 35.498 38.460 0.002 0.000 1.561 491 Y HN 0.425 nan 8.280 nan 0.000 0.657 492 I N 0.491 121.151 120.570 0.150 0.000 2.440 492 I HA 0.127 4.304 4.170 0.011 0.000 0.294 492 I C 1.314 177.553 176.117 0.203 0.000 0.995 492 I CA -0.589 60.801 61.300 0.151 0.000 1.306 492 I CB 1.012 39.091 38.000 0.132 0.000 1.407 492 I HN 0.285 nan 8.210 nan 0.000 0.501 493 H N 6.257 125.364 119.070 0.061 0.000 3.198 493 H HA 0.375 4.935 4.556 0.008 0.000 0.255 493 H C -0.244 175.179 175.328 0.157 0.000 1.729 493 H CA -0.759 55.336 56.048 0.078 0.000 1.495 493 H CB 0.171 29.948 29.762 0.024 0.000 1.807 493 H HN 0.704 nan 8.280 nan 0.000 0.554 494 A N 4.463 127.452 122.820 0.281 0.000 2.301 494 A HA 0.272 4.599 4.320 0.011 0.000 0.298 494 A C -0.191 177.514 177.584 0.202 0.000 1.185 494 A CA -0.600 51.587 52.037 0.250 0.000 0.830 494 A CB 0.765 19.903 19.000 0.230 0.000 1.112 494 A HN 0.844 nan 8.150 nan 0.000 0.508 495 E N 1.492 121.816 120.200 0.207 0.000 2.266 495 E HA 0.635 4.991 4.350 0.011 0.000 0.268 495 E C -0.689 176.084 176.600 0.288 0.000 0.879 495 E CA -0.771 55.753 56.400 0.207 0.000 0.762 495 E CB 1.906 31.708 29.700 0.170 0.000 1.199 495 E HN 0.845 nan 8.360 nan 0.000 0.422 496 A N 3.353 126.331 122.820 0.263 0.000 2.312 496 A HA 0.646 4.972 4.320 0.011 0.000 0.328 496 A C -1.680 176.178 177.584 0.456 0.000 1.158 496 A CA -0.306 51.929 52.037 0.330 0.000 0.821 496 A CB 0.608 19.710 19.000 0.169 0.000 1.170 496 A HN 0.629 nan 8.150 nan 0.000 0.490 497 Y N -0.288 120.192 120.300 0.300 0.000 2.544 497 Y HA 0.515 5.072 4.550 0.013 0.000 0.342 497 Y C 0.290 176.309 175.900 0.198 0.000 1.062 497 Y CA -0.133 58.112 58.100 0.243 0.000 1.023 497 Y CB 1.934 40.485 38.460 0.152 0.000 1.308 497 Y HN 0.980 nan 8.280 nan 0.000 0.457 498 A N 2.109 124.892 122.820 -0.063 0.000 2.488 498 A HA 0.484 4.811 4.320 0.011 0.000 0.249 498 A C 1.079 178.691 177.584 0.047 0.000 1.083 498 A CA 0.372 52.252 52.037 -0.261 0.000 0.768 498 A CB 0.063 18.747 19.000 -0.526 0.000 1.017 498 A HN 1.168 nan 8.150 nan 0.000 0.496 499 A N 2.844 125.700 122.820 0.059 0.000 1.978 499 A HA 0.026 4.352 4.320 0.011 0.000 0.220 499 A C 2.097 179.723 177.584 0.070 0.000 1.170 499 A CA 2.129 54.218 52.037 0.087 0.000 0.636 499 A CB -0.913 18.123 19.000 0.060 0.000 0.810 499 A HN 1.409 nan 8.150 nan 0.000 0.448 500 G N -1.249 107.580 108.800 0.048 0.000 2.598 500 G HA2 -0.035 3.932 3.960 0.011 0.000 0.215 500 G HA3 -0.035 3.932 3.960 0.011 0.000 0.215 500 G C 1.159 176.133 174.900 0.125 0.000 1.131 500 G CA 0.596 45.733 45.100 0.062 0.000 0.785 500 G HN 0.498 nan 8.290 nan 0.000 0.539 501 E N -0.208 120.103 120.200 0.185 0.000 2.474 501 E HA 0.085 4.442 4.350 0.011 0.000 0.195 501 E C 2.164 178.935 176.600 0.285 0.000 1.039 501 E CA -0.340 56.260 56.400 0.334 0.000 0.881 501 E CB 0.287 30.183 29.700 0.327 0.000 0.970 501 E HN 0.381 nan 8.360 nan 0.000 0.486 502 L N 1.849 123.159 121.223 0.145 0.000 2.021 502 L HA -0.235 4.112 4.340 0.011 0.000 0.215 502 L C 2.146 178.974 176.870 -0.071 0.000 1.074 502 L CA 1.936 56.776 54.840 -0.000 0.000 0.760 502 L CB -0.266 41.787 42.059 -0.010 0.000 0.889 502 L HN -0.122 nan 8.230 nan 0.000 0.433 503 K N -1.326 118.994 120.400 -0.133 0.000 2.362 503 K HA -0.128 4.199 4.320 0.011 0.000 0.200 503 K C 1.752 178.208 176.600 -0.240 0.000 1.046 503 K CA 1.165 57.321 56.287 -0.219 0.000 0.952 503 K CB -0.307 32.009 32.500 -0.307 0.000 0.753 503 K HN 0.548 nan 8.250 nan 0.000 0.466 504 H N -1.680 117.414 119.070 0.041 0.000 2.543 504 H HA 0.224 4.787 4.556 0.011 0.000 0.269 504 H C 1.080 176.438 175.328 0.050 0.000 1.005 504 H CA 0.989 57.070 56.048 0.056 0.000 1.146 504 H CB 0.741 30.558 29.762 0.091 0.000 1.353 504 H HN 0.448 nan 8.280 nan 0.000 0.595 505 G N 0.259 109.103 108.800 0.072 0.000 4.328 505 G HA2 -0.109 3.858 3.960 0.011 0.000 0.133 505 G HA3 -0.109 3.858 3.960 0.011 0.000 0.133 505 G C -1.365 173.478 174.900 -0.096 0.000 1.397 505 G CA -0.233 44.875 45.100 0.013 0.000 1.001 505 G HN 0.094 nan 8.290 nan 0.000 0.325 506 P HA 0.046 nan 4.420 nan 0.000 0.221 506 P C 1.941 179.135 177.300 -0.177 0.000 1.145 506 P CA 0.480 63.407 63.100 -0.287 0.000 0.795 506 P CB 0.057 31.427 31.700 -0.549 0.000 0.775 507 L N 0.137 121.278 121.223 -0.136 0.000 2.127 507 L HA -0.102 4.245 4.340 0.011 0.000 0.211 507 L C 2.191 179.013 176.870 -0.082 0.000 1.089 507 L CA 1.793 56.574 54.840 -0.099 0.000 0.757 507 L CB -1.440 40.568 42.059 -0.086 0.000 0.899 507 L HN -0.079 nan 8.230 nan 0.000 0.434 508 A N -1.226 121.550 122.820 -0.073 0.000 2.121 508 A HA -0.082 4.245 4.320 0.011 0.000 0.218 508 A C 2.118 179.662 177.584 -0.067 0.000 1.154 508 A CA 1.432 53.435 52.037 -0.057 0.000 0.679 508 A CB -0.631 18.345 19.000 -0.041 0.000 0.795 508 A HN 0.519 nan 8.150 nan 0.000 0.458 509 L N -0.195 120.975 121.223 -0.089 0.000 2.307 509 L HA 0.106 4.453 4.340 0.011 0.000 0.211 509 L C 0.073 176.874 176.870 -0.116 0.000 1.099 509 L CA -0.303 54.471 54.840 -0.110 0.000 0.816 509 L CB -0.349 41.626 42.059 -0.141 0.000 0.952 509 L HN 0.178 nan 8.230 nan 0.000 0.455 510 I N 2.393 122.906 120.570 -0.095 0.000 2.668 510 I HA 0.001 4.178 4.170 0.011 0.000 0.285 510 I C 0.013 176.092 176.117 -0.062 0.000 1.168 510 I CA 0.660 61.914 61.300 -0.077 0.000 1.424 510 I CB -0.484 37.480 38.000 -0.060 0.000 1.377 510 I HN 0.256 nan 8.210 nan 0.000 0.560 511 D N 4.481 124.849 120.400 -0.054 0.000 2.921 511 D HA 0.395 5.042 4.640 0.011 0.000 0.329 511 D C 0.414 176.703 176.300 -0.018 0.000 1.293 511 D CA -0.289 53.690 54.000 -0.035 0.000 0.964 511 D CB 0.488 41.267 40.800 -0.035 0.000 1.435 511 D HN 0.265 nan 8.370 nan 0.000 0.548 512 A N -0.713 122.103 122.820 -0.007 0.000 2.070 512 A HA -0.083 4.244 4.320 0.011 0.000 0.220 512 A C 1.425 179.013 177.584 0.007 0.000 1.159 512 A CA 1.984 54.021 52.037 -0.001 0.000 0.656 512 A CB -0.772 18.229 19.000 0.001 0.000 0.800 512 A HN 0.516 nan 8.150 nan 0.000 0.453 513 D N -1.722 118.699 120.400 0.035 0.000 2.328 513 D HA 0.138 4.785 4.640 0.011 0.000 0.221 513 D C 0.335 176.703 176.300 0.113 0.000 1.072 513 D CA 0.151 54.207 54.000 0.093 0.000 0.850 513 D CB -0.043 40.881 40.800 0.206 0.000 0.922 513 D HN 0.374 nan 8.370 nan 0.000 0.516 514 M N 1.380 121.004 119.600 0.041 0.000 1.986 514 M HA 0.319 4.806 4.480 0.011 0.000 0.247 514 M C -2.720 173.604 176.300 0.041 0.000 0.851 514 M CA -1.898 53.434 55.300 0.054 0.000 0.785 514 M CB 1.690 34.269 32.600 -0.035 0.000 1.554 514 M HN -0.306 nan 8.290 nan 0.000 0.361 515 P HA 0.089 nan 4.420 nan 0.000 0.268 515 P C -0.874 176.504 177.300 0.129 0.000 1.205 515 P CA -0.102 63.039 63.100 0.069 0.000 0.771 515 P CB 0.848 32.446 31.700 -0.169 0.000 0.858 516 V N 4.810 124.820 119.914 0.161 0.000 2.398 516 V HA 0.351 4.478 4.120 0.011 0.000 0.286 516 V C 0.622 176.802 176.094 0.143 0.000 1.026 516 V CA -0.505 61.859 62.300 0.107 0.000 0.868 516 V CB 1.077 32.935 31.823 0.059 0.000 0.982 516 V HN 0.383 nan 8.190 nan 0.000 0.443 517 I N 4.994 125.557 120.570 -0.011 0.000 2.404 517 I HA 0.491 4.668 4.170 0.011 0.000 0.293 517 I C -0.612 175.539 176.117 0.056 0.000 0.992 517 I CA -0.752 60.544 61.300 -0.006 0.000 1.149 517 I CB 2.033 39.792 38.000 -0.402 0.000 1.315 517 I HN 0.299 nan 8.210 nan 0.000 0.446 518 V N 6.831 126.830 119.914 0.142 0.000 2.459 518 V HA 0.343 4.470 4.120 0.011 0.000 0.295 518 V C -0.026 176.189 176.094 0.203 0.000 1.029 518 V CA -0.782 61.598 62.300 0.133 0.000 0.874 518 V CB 1.876 33.738 31.823 0.066 0.000 0.985 518 V HN 0.382 nan 8.190 nan 0.000 0.438 519 V N 4.028 124.036 119.914 0.158 0.000 2.318 519 V HA 0.585 4.712 4.120 0.011 0.000 0.271 519 V C 0.839 176.899 176.094 -0.056 0.000 1.030 519 V CA -0.009 62.353 62.300 0.103 0.000 0.844 519 V CB 0.584 32.451 31.823 0.073 0.000 1.015 519 V HN 1.375 nan 8.190 nan 0.000 0.460 520 A N 5.990 128.734 122.820 -0.128 0.000 2.362 520 A HA -0.106 4.221 4.320 0.011 0.000 0.290 520 A C -1.401 176.161 177.584 -0.036 0.000 1.441 520 A CA 0.194 52.102 52.037 -0.216 0.000 0.743 520 A CB -1.523 17.075 19.000 -0.670 0.000 1.125 520 A HN 0.656 nan 8.150 nan 0.000 0.378 521 P HA 0.364 nan 4.420 nan 0.000 0.276 521 P C 0.070 177.474 177.300 0.173 0.000 1.244 521 P CA -0.372 62.768 63.100 0.066 0.000 0.801 521 P CB 0.699 32.402 31.700 0.005 0.000 1.006 522 N N 0.653 119.439 118.700 0.142 0.000 2.448 522 N HA 0.026 4.773 4.740 0.011 0.000 0.274 522 N C 0.807 176.470 175.510 0.256 0.000 1.239 522 N CA -0.449 52.725 53.050 0.207 0.000 0.982 522 N CB -0.646 37.914 38.487 0.121 0.000 1.199 522 N HN 0.285 nan 8.380 nan 0.000 0.576 523 N N -0.684 118.197 118.700 0.301 0.000 2.120 523 N HA -0.231 4.516 4.740 0.011 0.000 0.188 523 N C 1.217 176.793 175.510 0.111 0.000 1.024 523 N CA 1.338 54.559 53.050 0.285 0.000 0.852 523 N CB -0.060 38.583 38.487 0.260 0.000 1.003 523 N HN 0.715 nan 8.380 nan 0.000 0.424 524 E N 0.050 120.300 120.200 0.083 0.000 2.077 524 E HA -0.188 4.168 4.350 0.011 0.000 0.193 524 E C 1.901 178.511 176.600 0.017 0.000 0.989 524 E CA 0.848 57.273 56.400 0.043 0.000 0.800 524 E CB -0.276 29.449 29.700 0.043 0.000 0.746 524 E HN 0.389 nan 8.360 nan 0.000 0.452 525 L N 1.045 122.279 121.223 0.018 0.000 2.027 525 L HA -0.125 4.222 4.340 0.011 0.000 0.206 525 L C 2.524 179.365 176.870 -0.048 0.000 1.074 525 L CA 1.311 56.148 54.840 -0.004 0.000 0.745 525 L CB -0.973 41.092 42.059 0.010 0.000 0.898 525 L HN 0.236 nan 8.230 nan 0.000 0.433 526 L N -0.288 120.878 121.223 -0.095 0.000 2.042 526 L HA -0.216 4.131 4.340 0.011 0.000 0.210 526 L C 2.462 179.240 176.870 -0.153 0.000 1.076 526 L CA 1.736 56.450 54.840 -0.209 0.000 0.749 526 L CB -0.855 40.906 42.059 -0.497 0.000 0.893 526 L HN 0.342 nan 8.230 nan 0.000 0.432 527 E N -0.139 120.005 120.200 -0.093 0.000 2.058 527 E HA -0.216 4.141 4.350 0.011 0.000 0.194 527 E C 2.211 178.776 176.600 -0.059 0.000 0.997 527 E CA 1.514 57.876 56.400 -0.063 0.000 0.801 527 E CB -0.071 29.615 29.700 -0.024 0.000 0.746 527 E HN 0.463 nan 8.360 nan 0.000 0.450 528 K N -0.235 120.137 120.400 -0.047 0.000 2.025 528 K HA -0.063 4.263 4.320 0.011 0.000 0.207 528 K C 2.251 178.818 176.600 -0.055 0.000 1.049 528 K CA 1.241 57.503 56.287 -0.042 0.000 0.933 528 K CB -0.254 32.229 32.500 -0.028 0.000 0.714 528 K HN 0.150 nan 8.250 nan 0.000 0.438 529 L N 1.083 122.267 121.223 -0.063 0.000 2.131 529 L HA -0.168 4.179 4.340 0.011 0.000 0.210 529 L C 2.480 179.299 176.870 -0.086 0.000 1.092 529 L CA 0.862 55.661 54.840 -0.068 0.000 0.759 529 L CB -0.415 41.604 42.059 -0.067 0.000 0.903 529 L HN 0.090 nan 8.230 nan 0.000 0.435 530 K N 0.299 120.637 120.400 -0.104 0.000 2.057 530 K HA -0.146 4.180 4.320 0.011 0.000 0.207 530 K C 2.316 178.863 176.600 -0.088 0.000 1.049 530 K CA 1.804 58.024 56.287 -0.112 0.000 0.931 530 K CB -0.523 31.903 32.500 -0.124 0.000 0.714 530 K HN 0.067 nan 8.250 nan 0.000 0.440 531 S N 0.392 116.048 115.700 -0.073 0.000 2.382 531 S HA -0.085 4.392 4.470 0.011 0.000 0.228 531 S C 1.631 176.194 174.600 -0.061 0.000 1.027 531 S CA 1.306 59.470 58.200 -0.060 0.000 0.991 531 S CB -0.346 62.824 63.200 -0.050 0.000 0.823 531 S HN 0.409 nan 8.310 nan 0.000 0.469 532 N N 1.197 119.858 118.700 -0.064 0.000 2.142 532 N HA -0.020 4.727 4.740 0.011 0.000 0.186 532 N C 1.624 177.095 175.510 -0.065 0.000 1.023 532 N CA 1.097 54.109 53.050 -0.064 0.000 0.852 532 N CB -0.616 37.833 38.487 -0.064 0.000 0.998 532 N HN 0.389 nan 8.380 nan 0.000 0.424 533 I N 1.971 122.498 120.570 -0.072 0.000 2.454 533 I HA -0.156 4.021 4.170 0.011 0.000 0.254 533 I C 1.881 177.953 176.117 -0.074 0.000 1.156 533 I CA 1.091 62.346 61.300 -0.076 0.000 1.433 533 I CB -0.083 37.860 38.000 -0.094 0.000 1.082 533 I HN 0.004 nan 8.210 nan 0.000 0.432 534 E N 0.502 120.659 120.200 -0.072 0.000 2.150 534 E HA -0.210 4.147 4.350 0.011 0.000 0.193 534 E C 1.993 178.561 176.600 -0.054 0.000 0.985 534 E CA 1.000 57.361 56.400 -0.065 0.000 0.814 534 E CB -0.195 29.469 29.700 -0.060 0.000 0.752 534 E HN 0.620 nan 8.360 nan 0.000 0.466 535 E N 0.336 120.504 120.200 -0.052 0.000 2.265 535 E HA -0.107 4.250 4.350 0.011 0.000 0.196 535 E C 1.612 178.185 176.600 -0.044 0.000 0.996 535 E CA 1.112 57.485 56.400 -0.046 0.000 0.832 535 E CB 0.156 29.828 29.700 -0.047 0.000 0.756 535 E HN 0.151 nan 8.360 nan 0.000 0.491 536 V N -1.577 118.308 119.914 -0.048 0.000 3.176 536 V HA 0.240 4.366 4.120 0.011 0.000 0.332 536 V C 1.687 177.754 176.094 -0.044 0.000 1.414 536 V CA -0.263 62.010 62.300 -0.045 0.000 1.133 536 V CB 0.235 32.029 31.823 -0.049 0.000 1.088 536 V HN 0.045 nan 8.190 nan 0.000 0.473 537 R N 1.689 122.161 120.500 -0.046 0.000 2.081 537 R HA -0.077 4.270 4.340 0.011 0.000 0.235 537 R C 2.060 178.339 176.300 -0.035 0.000 1.131 537 R CA 1.948 58.021 56.100 -0.045 0.000 0.960 537 R CB -0.426 29.845 30.300 -0.048 0.000 0.856 537 R HN 0.584 nan 8.270 nan 0.000 0.436 538 A N 1.163 123.964 122.820 -0.031 0.000 2.076 538 A HA -0.115 4.212 4.320 0.011 0.000 0.220 538 A C 1.826 179.397 177.584 -0.022 0.000 1.160 538 A CA 1.159 53.181 52.037 -0.024 0.000 0.653 538 A CB -0.286 18.701 19.000 -0.022 0.000 0.801 538 A HN 0.368 nan 8.150 nan 0.000 0.455 539 R N -1.543 118.942 120.500 -0.025 0.000 2.359 539 R HA 0.239 4.585 4.340 0.011 0.000 0.231 539 R C 0.957 177.245 176.300 -0.021 0.000 0.913 539 R CA 0.480 56.567 56.100 -0.023 0.000 1.075 539 R CB 0.079 30.363 30.300 -0.027 0.000 1.087 539 R HN 0.645 nan 8.270 nan 0.000 0.515 540 G N 1.124 109.911 108.800 -0.023 0.000 2.182 540 G HA2 -0.232 3.735 3.960 0.011 0.000 0.248 540 G HA3 -0.232 3.735 3.960 0.011 0.000 0.248 540 G C 0.318 175.204 174.900 -0.022 0.000 1.042 540 G CA -0.101 44.987 45.100 -0.020 0.000 0.775 540 G HN 0.477 nan 8.290 nan 0.000 0.501 541 G N -0.669 108.112 108.800 -0.032 0.000 2.406 541 G HA2 0.511 4.478 3.960 0.011 0.000 0.251 541 G HA3 0.511 4.478 3.960 0.011 0.000 0.251 541 G C -0.047 174.828 174.900 -0.042 0.000 1.271 541 G CA -0.073 45.008 45.100 -0.032 0.000 0.859 541 G HN 0.349 nan 8.290 nan 0.000 0.540 542 Q N 0.388 120.174 119.800 -0.024 0.000 2.365 542 Q HA 0.411 4.757 4.340 0.011 0.000 0.269 542 Q C -1.201 174.756 176.000 -0.073 0.000 1.061 542 Q CA -0.965 54.798 55.803 -0.067 0.000 0.816 542 Q CB 2.752 31.491 28.738 0.001 0.000 1.325 542 Q HN 0.407 nan 8.270 nan 0.000 0.446 543 L N 2.661 123.759 121.223 -0.209 0.000 2.313 543 L HA 0.431 4.778 4.340 0.011 0.000 0.283 543 L C -1.662 175.068 176.870 -0.234 0.000 1.013 543 L CA -0.422 54.335 54.840 -0.137 0.000 0.816 543 L CB 0.721 42.681 42.059 -0.165 0.000 1.236 543 L HN 0.425 nan 8.230 nan 0.000 0.419 544 Y N 4.406 124.729 120.300 0.038 0.000 2.334 544 Y HA 0.581 5.137 4.550 0.010 0.000 0.336 544 Y C -0.204 175.662 175.900 -0.056 0.000 0.960 544 Y CA -0.772 57.348 58.100 0.032 0.000 1.164 544 Y CB 1.740 40.257 38.460 0.096 0.000 1.155 544 Y HN 0.261 nan 8.280 nan 0.000 0.478 545 V N 5.038 124.946 119.914 -0.010 0.000 2.384 545 V HA 0.310 4.437 4.120 0.011 0.000 0.287 545 V C -0.631 175.438 176.094 -0.041 0.000 1.020 545 V CA -1.075 61.226 62.300 0.001 0.000 0.850 545 V CB 0.655 32.452 31.823 -0.043 0.000 0.987 545 V HN 0.486 nan 8.190 nan 0.000 0.436 546 F N 3.825 123.884 119.950 0.182 0.000 2.413 546 F HA 0.697 5.230 4.527 0.010 0.000 0.359 546 F C 0.666 176.647 175.800 0.301 0.000 1.122 546 F CA 0.068 58.231 58.000 0.272 0.000 1.160 546 F CB 1.087 40.291 39.000 0.340 0.000 1.146 546 F HN 0.605 nan 8.300 nan 0.000 0.514 547 A N 2.415 125.511 122.820 0.460 0.000 2.515 547 A HA 0.491 4.818 4.320 0.011 0.000 0.296 547 A C -1.265 176.560 177.584 0.402 0.000 1.094 547 A CA -0.871 51.428 52.037 0.436 0.000 0.718 547 A CB 1.188 20.525 19.000 0.560 0.000 1.307 547 A HN 0.473 nan 8.150 nan 0.000 0.408 548 D N 0.881 121.477 120.400 0.326 0.000 2.425 548 D HA 0.080 4.727 4.640 0.011 0.000 0.247 548 D C 1.602 177.975 176.300 0.122 0.000 1.147 548 D CA 0.293 54.447 54.000 0.257 0.000 0.879 548 D CB 1.117 42.044 40.800 0.210 0.000 1.179 548 D HN 0.578 nan 8.370 nan 0.000 0.456 549 Q N 2.663 122.543 119.800 0.133 0.000 2.152 549 Q HA -0.238 4.109 4.340 0.011 0.000 0.206 549 Q C 0.479 176.473 176.000 -0.011 0.000 0.985 549 Q CA 1.529 57.371 55.803 0.065 0.000 0.863 549 Q CB -0.122 28.663 28.738 0.079 0.000 0.904 549 Q HN 0.384 nan 8.270 nan 0.000 0.422 550 D N 0.975 121.377 120.400 0.003 0.000 2.378 550 D HA -0.005 4.642 4.640 0.011 0.000 0.222 550 D C 1.469 177.681 176.300 -0.146 0.000 0.980 550 D CA 1.082 55.048 54.000 -0.057 0.000 0.907 550 D CB -0.019 40.751 40.800 -0.049 0.000 0.899 550 D HN 0.507 nan 8.370 nan 0.000 0.527 551 A N -0.028 122.625 122.820 -0.279 0.000 2.123 551 A HA 0.346 4.673 4.320 0.011 0.000 0.214 551 A C 1.819 179.063 177.584 -0.566 0.000 1.152 551 A CA 0.886 52.577 52.037 -0.577 0.000 0.728 551 A CB -0.335 17.980 19.000 -1.142 0.000 0.814 551 A HN 0.223 nan 8.150 nan 0.000 0.464 552 G N -1.121 107.472 108.800 -0.344 0.000 2.246 552 G HA2 -0.235 3.732 3.960 0.011 0.000 0.273 552 G HA3 -0.235 3.732 3.960 0.011 0.000 0.273 552 G C -0.209 174.655 174.900 -0.059 0.000 1.055 552 G CA 0.179 45.184 45.100 -0.158 0.000 0.851 552 G HN 0.240 nan 8.290 nan 0.000 0.500 553 F N -0.734 119.232 119.950 0.027 0.000 2.389 553 F HA 0.587 5.121 4.527 0.012 0.000 0.337 553 F C 0.883 176.685 175.800 0.005 0.000 1.112 553 F CA -1.370 56.637 58.000 0.013 0.000 1.192 553 F CB 1.498 40.507 39.000 0.015 0.000 1.185 553 F HN 0.134 nan 8.300 nan 0.000 0.552 554 V N 0.091 120.119 119.914 0.190 0.000 2.604 554 V HA 0.492 4.619 4.120 0.011 0.000 0.305 554 V C -0.111 176.000 176.094 0.029 0.000 1.043 554 V CA -1.255 61.098 62.300 0.089 0.000 0.888 554 V CB 1.248 33.101 31.823 0.050 0.000 0.995 554 V HN 0.711 nan 8.190 nan 0.000 0.429 555 S N 2.792 118.500 115.700 0.014 0.000 2.568 555 S HA 0.436 4.913 4.470 0.011 0.000 0.282 555 S C 0.603 175.163 174.600 -0.067 0.000 1.338 555 S CA 0.045 58.220 58.200 -0.042 0.000 1.045 555 S CB 0.840 64.040 63.200 0.000 0.000 0.873 555 S HN 1.223 nan 8.310 nan 0.000 0.516 556 S N 0.577 116.193 115.700 -0.141 0.000 2.837 556 S HA 0.424 4.901 4.470 0.011 0.000 0.314 556 S C 0.578 175.079 174.600 -0.165 0.000 1.098 556 S CA -0.372 57.749 58.200 -0.131 0.000 0.903 556 S CB 0.554 63.671 63.200 -0.137 0.000 1.310 556 S HN 0.639 nan 8.310 nan 0.000 0.581 557 D N 0.601 120.922 120.400 -0.131 0.000 2.149 557 D HA -0.134 4.513 4.640 0.011 0.000 0.201 557 D C 1.020 177.215 176.300 -0.175 0.000 0.972 557 D CA 1.604 55.547 54.000 -0.094 0.000 0.835 557 D CB -1.078 39.690 40.800 -0.054 0.000 0.966 557 D HN 0.827 nan 8.370 nan 0.000 0.476 558 N N -1.217 117.325 118.700 -0.263 0.000 2.234 558 N HA 0.099 4.846 4.740 0.011 0.000 0.227 558 N C 0.103 175.262 175.510 -0.585 0.000 1.151 558 N CA -0.388 52.468 53.050 -0.323 0.000 0.865 558 N CB 0.286 38.670 38.487 -0.172 0.000 1.066 558 N HN 0.053 nan 8.380 nan 0.000 0.515 559 M N 1.829 120.986 119.600 -0.739 0.000 2.053 559 M HA 0.240 4.727 4.480 0.011 0.000 0.297 559 M C -1.731 174.102 176.300 -0.779 0.000 0.921 559 M CA -0.611 54.289 55.300 -0.666 0.000 0.918 559 M CB 1.014 33.402 32.600 -0.355 0.000 1.499 559 M HN 0.090 nan 8.290 nan 0.000 0.422 560 H N 6.269 125.161 119.070 -0.297 0.000 2.641 560 H HA 0.335 4.898 4.556 0.011 0.000 0.295 560 H C -0.365 174.880 175.328 -0.139 0.000 1.070 560 H CA -0.575 55.334 56.048 -0.230 0.000 1.257 560 H CB 0.670 30.224 29.762 -0.345 0.000 1.393 560 H HN 0.576 nan 8.280 nan 0.000 0.464 561 I N 4.696 125.267 120.570 0.002 0.000 2.471 561 I HA 0.031 4.208 4.170 0.011 0.000 0.286 561 I C 0.685 176.822 176.117 0.034 0.000 1.079 561 I CA -0.371 60.951 61.300 0.037 0.000 1.398 561 I CB 0.167 38.233 38.000 0.109 0.000 1.403 561 I HN 0.413 nan 8.210 nan 0.000 0.530 562 I N 6.345 126.898 120.570 -0.028 0.000 2.412 562 I HA 0.186 4.362 4.170 0.011 0.000 0.279 562 I C 0.620 176.778 176.117 0.068 0.000 1.063 562 I CA -0.184 61.078 61.300 -0.064 0.000 1.193 562 I CB 0.287 38.093 38.000 -0.323 0.000 1.370 562 I HN 0.468 nan 8.210 nan 0.000 0.479 563 E N 5.924 126.190 120.200 0.110 0.000 2.384 563 E HA 0.287 4.643 4.350 0.011 0.000 0.266 563 E C -0.380 176.326 176.600 0.178 0.000 1.012 563 E CA -0.028 56.466 56.400 0.157 0.000 0.901 563 E CB 0.786 30.557 29.700 0.118 0.000 0.967 563 E HN 0.321 nan 8.360 nan 0.000 0.435 564 M N 3.090 122.832 119.600 0.235 0.000 2.530 564 M HA 0.386 4.873 4.480 0.011 0.000 0.307 564 M C -2.474 173.978 176.300 0.253 0.000 1.161 564 M CA -3.280 52.166 55.300 0.244 0.000 0.903 564 M CB 1.195 33.971 32.600 0.293 0.000 1.711 564 M HN 0.138 nan 8.290 nan 0.000 0.451 565 P HA 0.022 nan 4.420 nan 0.000 0.267 565 P C -0.578 176.822 177.300 0.166 0.000 1.200 565 P CA 0.190 63.413 63.100 0.205 0.000 0.772 565 P CB 0.111 31.938 31.700 0.212 0.000 0.855 566 H N 1.656 120.740 119.070 0.023 0.000 2.790 566 H HA 0.400 4.963 4.556 0.011 0.000 0.358 566 H C -0.600 174.625 175.328 -0.171 0.000 1.103 566 H CA 0.304 56.337 56.048 -0.025 0.000 1.426 566 H CB 0.397 30.146 29.762 -0.023 0.000 1.424 566 H HN 0.150 nan 8.280 nan 0.000 0.599 567 V N 3.732 123.092 119.914 -0.924 0.000 3.147 567 V HA 0.223 4.350 4.120 0.011 0.000 0.306 567 V C -0.999 174.688 176.094 -0.677 0.000 1.209 567 V CA -0.944 60.900 62.300 -0.759 0.000 1.023 567 V CB 2.231 33.442 31.823 -1.021 0.000 1.059 567 V HN 0.979 nan 8.190 nan 0.000 0.435 568 E N 2.436 122.420 120.200 -0.361 0.000 2.415 568 E HA 0.116 4.472 4.350 0.011 0.000 0.263 568 E C 0.911 177.432 176.600 -0.132 0.000 0.995 568 E CA 0.514 56.807 56.400 -0.178 0.000 0.915 568 E CB 0.598 30.239 29.700 -0.098 0.000 0.951 568 E HN 0.663 nan 8.360 nan 0.000 0.449 569 E N 1.548 121.710 120.200 -0.063 0.000 2.097 569 E HA -0.238 4.119 4.350 0.011 0.000 0.196 569 E C 1.694 178.313 176.600 0.031 0.000 1.000 569 E CA 1.125 57.524 56.400 -0.001 0.000 0.804 569 E CB 0.073 29.790 29.700 0.028 0.000 0.740 569 E HN 0.359 nan 8.360 nan 0.000 0.454 570 V N 1.458 121.362 119.914 -0.016 0.000 2.490 570 V HA -0.191 3.936 4.120 0.011 0.000 0.250 570 V C 1.919 177.995 176.094 -0.030 0.000 1.061 570 V CA 1.819 64.079 62.300 -0.065 0.000 1.064 570 V CB -0.274 31.435 31.823 -0.189 0.000 0.670 570 V HN 0.333 nan 8.190 nan 0.000 0.461 571 I N -2.467 118.100 120.570 -0.006 0.000 3.928 571 I HA 0.434 4.610 4.170 0.011 0.000 0.335 571 I C 2.012 178.226 176.117 0.162 0.000 1.325 571 I CA 0.666 61.999 61.300 0.054 0.000 1.107 571 I CB -0.294 37.694 38.000 -0.019 0.000 1.014 571 I HN 0.058 nan 8.210 nan 0.000 0.400 572 A N 2.675 125.599 122.820 0.173 0.000 1.892 572 A HA -0.052 4.274 4.320 0.011 0.000 0.218 572 A C 0.167 177.995 177.584 0.405 0.000 1.188 572 A CA 1.922 54.136 52.037 0.294 0.000 0.631 572 A CB -1.886 17.254 19.000 0.233 0.000 0.822 572 A HN 0.388 nan 8.150 nan 0.000 0.447 573 P HA -0.128 nan 4.420 nan 0.000 0.216 573 P C 1.297 178.736 177.300 0.231 0.000 1.150 573 P CA 1.017 64.245 63.100 0.214 0.000 0.837 573 P CB -0.152 31.592 31.700 0.074 0.000 0.786 574 I N -2.604 118.113 120.570 0.244 0.000 2.353 574 I HA -0.192 3.985 4.170 0.011 0.000 0.248 574 I C 2.239 178.471 176.117 0.191 0.000 1.119 574 I CA 1.152 62.557 61.300 0.175 0.000 1.417 574 I CB -0.673 37.412 38.000 0.140 0.000 1.078 574 I HN -0.130 nan 8.210 nan 0.000 0.421 575 F N 1.509 121.488 119.950 0.049 0.000 2.113 575 F HA -0.231 4.303 4.527 0.012 0.000 0.297 575 F C 2.215 177.927 175.800 -0.147 0.000 1.103 575 F CA 1.555 59.516 58.000 -0.064 0.000 1.248 575 F CB -0.541 38.398 39.000 -0.102 0.000 0.999 575 F HN -0.064 nan 8.300 nan 0.000 0.475 576 Y N 0.221 120.554 120.300 0.056 0.000 2.639 576 Y HA -0.119 4.437 4.550 0.011 0.000 0.297 576 Y C 2.438 178.254 175.900 -0.140 0.000 1.151 576 Y CA 1.418 59.466 58.100 -0.087 0.000 1.335 576 Y CB -0.905 37.575 38.460 0.035 0.000 0.994 576 Y HN 0.035 nan 8.280 nan 0.000 0.548 577 T N -1.142 113.434 114.554 0.037 0.000 2.812 577 T HA -0.129 4.228 4.350 0.011 0.000 0.264 577 T C 2.159 176.797 174.700 -0.104 0.000 1.042 577 T CA 1.311 63.423 62.100 0.022 0.000 1.140 577 T CB -0.502 68.480 68.868 0.190 0.000 0.870 577 T HN 0.091 nan 8.240 nan 0.000 0.445 578 V N 2.900 122.711 119.914 -0.171 0.000 2.252 578 V HA -0.153 3.974 4.120 0.011 0.000 0.249 578 V C -0.342 175.609 176.094 -0.238 0.000 1.056 578 V CA 1.805 63.972 62.300 -0.221 0.000 1.022 578 V CB -1.841 29.820 31.823 -0.271 0.000 0.641 578 V HN 0.387 nan 8.190 nan 0.000 0.445 579 P HA -0.145 nan 4.420 nan 0.000 0.216 579 P C 1.856 179.006 177.300 -0.250 0.000 1.150 579 P CA 1.573 64.510 63.100 -0.271 0.000 0.837 579 P CB -0.095 31.353 31.700 -0.419 0.000 0.786 580 L N -1.017 120.038 121.223 -0.281 0.000 2.179 580 L HA -0.089 4.258 4.340 0.011 0.000 0.208 580 L C 2.789 179.586 176.870 -0.122 0.000 1.096 580 L CA 1.189 55.920 54.840 -0.181 0.000 0.779 580 L CB -1.064 40.911 42.059 -0.141 0.000 0.922 580 L HN -0.020 nan 8.230 nan 0.000 0.443 581 Q N 0.285 120.008 119.800 -0.128 0.000 2.079 581 Q HA -0.158 4.189 4.340 0.011 0.000 0.200 581 Q C 2.357 178.330 176.000 -0.046 0.000 0.974 581 Q CA 1.291 57.030 55.803 -0.105 0.000 0.840 581 Q CB -0.137 28.527 28.738 -0.123 0.000 0.898 581 Q HN 0.485 nan 8.270 nan 0.000 0.430 582 L N 0.160 121.364 121.223 -0.033 0.000 2.156 582 L HA -0.157 4.190 4.340 0.011 0.000 0.208 582 L C 2.292 179.273 176.870 0.185 0.000 1.095 582 L CA 0.266 55.161 54.840 0.091 0.000 0.770 582 L CB -0.296 41.828 42.059 0.107 0.000 0.914 582 L HN 0.255 nan 8.230 nan 0.000 0.439 583 L N 0.298 121.568 121.223 0.078 0.000 2.017 583 L HA -0.161 4.185 4.340 0.011 0.000 0.208 583 L C 2.630 179.509 176.870 0.016 0.000 1.073 583 L CA 2.126 56.994 54.840 0.047 0.000 0.745 583 L CB -0.755 41.269 42.059 -0.057 0.000 0.894 583 L HN 0.140 nan 8.230 nan 0.000 0.432 584 A N -1.464 121.348 122.820 -0.013 0.000 1.902 584 A HA -0.290 4.037 4.320 0.011 0.000 0.217 584 A C 2.321 179.878 177.584 -0.044 0.000 1.181 584 A CA 1.845 53.858 52.037 -0.041 0.000 0.623 584 A CB -1.258 17.705 19.000 -0.062 0.000 0.818 584 A HN 0.651 nan 8.150 nan 0.000 0.443 585 Y N 0.132 120.355 120.300 -0.128 0.000 2.145 585 Y HA -0.254 4.304 4.550 0.014 0.000 0.286 585 Y C 2.540 178.310 175.900 -0.217 0.000 1.145 585 Y CA 2.270 60.255 58.100 -0.191 0.000 1.148 585 Y CB -0.380 37.944 38.460 -0.226 0.000 0.981 585 Y HN 0.486 nan 8.280 nan 0.000 0.507 586 H N -1.397 117.628 119.070 -0.074 0.000 2.428 586 H HA -0.085 4.478 4.556 0.010 0.000 0.296 586 H C 2.483 177.730 175.328 -0.136 0.000 1.062 586 H CA 1.610 57.589 56.048 -0.115 0.000 1.350 586 H CB -0.386 29.389 29.762 0.023 0.000 1.403 586 H HN 0.308 nan 8.280 nan 0.000 0.533 587 V N 1.140 121.048 119.914 -0.010 0.000 2.343 587 V HA -0.232 3.895 4.120 0.011 0.000 0.247 587 V C 2.820 178.843 176.094 -0.119 0.000 1.051 587 V CA 1.524 63.804 62.300 -0.032 0.000 1.036 587 V CB -0.964 30.849 31.823 -0.016 0.000 0.654 587 V HN 0.439 nan 8.190 nan 0.000 0.451 588 A N -0.555 122.136 122.820 -0.214 0.000 1.933 588 A HA -0.159 4.168 4.320 0.011 0.000 0.218 588 A C 2.256 179.678 177.584 -0.270 0.000 1.175 588 A CA 1.695 53.564 52.037 -0.280 0.000 0.628 588 A CB -0.518 18.275 19.000 -0.345 0.000 0.814 588 A HN 0.477 nan 8.150 nan 0.000 0.444 589 L N -0.703 120.313 121.223 -0.345 0.000 2.093 589 L HA -0.164 4.182 4.340 0.011 0.000 0.208 589 L C 2.470 179.282 176.870 -0.096 0.000 1.085 589 L CA 1.282 55.980 54.840 -0.237 0.000 0.755 589 L CB -0.395 41.492 42.059 -0.288 0.000 0.904 589 L HN 0.423 nan 8.230 nan 0.000 0.435 590 I N -0.323 120.206 120.570 -0.069 0.000 2.202 590 I HA -0.306 3.871 4.170 0.011 0.000 0.242 590 I C 2.375 178.474 176.117 -0.030 0.000 1.091 590 I CA 1.378 62.664 61.300 -0.025 0.000 1.368 590 I CB -0.198 37.799 38.000 -0.004 0.000 1.058 590 I HN 0.166 nan 8.210 nan 0.000 0.410 591 K N 0.598 120.967 120.400 -0.052 0.000 2.288 591 K HA 0.032 4.359 4.320 0.011 0.000 0.201 591 K C 1.155 177.733 176.600 -0.036 0.000 1.048 591 K CA 0.800 57.062 56.287 -0.042 0.000 0.956 591 K CB -0.068 32.390 32.500 -0.069 0.000 0.746 591 K HN 0.487 nan 8.250 nan 0.000 0.461 592 G N 2.673 111.442 108.800 -0.052 0.000 2.212 592 G HA2 -0.265 3.702 3.960 0.011 0.000 0.255 592 G HA3 -0.265 3.702 3.960 0.011 0.000 0.255 592 G C 0.159 175.043 174.900 -0.027 0.000 1.062 592 G CA 0.451 45.536 45.100 -0.025 0.000 0.815 592 G HN 0.416 nan 8.290 nan 0.000 0.497 593 T N -2.404 112.097 114.554 -0.089 0.000 2.882 593 T HA 0.496 4.852 4.350 0.011 0.000 0.287 593 T C 0.166 174.814 174.700 -0.087 0.000 1.014 593 T CA -0.117 61.924 62.100 -0.098 0.000 1.049 593 T CB 2.010 70.679 68.868 -0.332 0.000 1.001 593 T HN 0.078 nan 8.240 nan 0.000 0.525 594 D N 1.674 122.073 120.400 -0.003 0.000 2.441 594 D HA 0.102 4.749 4.640 0.011 0.000 0.243 594 D C 1.353 177.611 176.300 -0.070 0.000 1.257 594 D CA -0.188 53.815 54.000 0.006 0.000 1.027 594 D CB 0.014 40.861 40.800 0.079 0.000 1.084 594 D HN 0.400 nan 8.370 nan 0.000 0.514 595 V N 3.283 123.063 119.914 -0.223 0.000 2.287 595 V HA -0.241 3.886 4.120 0.011 0.000 0.248 595 V C 1.797 177.824 176.094 -0.113 0.000 1.053 595 V CA 1.581 63.724 62.300 -0.263 0.000 1.027 595 V CB -0.171 31.314 31.823 -0.563 0.000 0.646 595 V HN 0.447 nan 8.190 nan 0.000 0.447 596 D N -0.650 119.719 120.400 -0.051 0.000 2.277 596 D HA -0.028 4.619 4.640 0.011 0.000 0.208 596 D C 1.209 177.537 176.300 0.047 0.000 0.962 596 D CA 0.837 54.874 54.000 0.061 0.000 0.865 596 D CB 0.043 40.960 40.800 0.195 0.000 0.939 596 D HN 0.522 nan 8.370 nan 0.000 0.510 597 Q N 0.630 120.456 119.800 0.044 0.000 3.300 597 Q HA 0.215 4.562 4.340 0.011 0.000 0.271 597 Q C -2.563 173.475 176.000 0.065 0.000 0.926 597 Q CA -1.464 54.366 55.803 0.045 0.000 0.788 597 Q CB 2.390 31.157 28.738 0.049 0.000 1.385 597 Q HN 0.070 nan 8.270 nan 0.000 0.424 598 P HA -0.076 nan 4.420 nan 0.000 0.269 598 P C -0.342 177.037 177.300 0.131 0.000 1.209 598 P CA -0.010 63.196 63.100 0.178 0.000 0.776 598 P CB 0.532 32.350 31.700 0.198 0.000 0.876 599 R N 2.061 122.625 120.500 0.107 0.000 2.640 599 R HA 0.001 4.348 4.340 0.011 0.000 0.270 599 R C 0.030 176.289 176.300 -0.069 0.000 1.024 599 R CA 0.161 56.227 56.100 -0.055 0.000 1.085 599 R CB -0.884 29.288 30.300 -0.214 0.000 0.963 599 R HN 0.503 nan 8.270 nan 0.000 0.426 600 N N -0.950 117.718 118.700 -0.053 0.000 2.863 600 N HA -0.195 4.552 4.740 0.011 0.000 0.245 600 N C -1.203 174.291 175.510 -0.026 0.000 1.001 600 N CA 1.012 54.034 53.050 -0.047 0.000 0.901 600 N CB -0.583 37.859 38.487 -0.075 0.000 1.124 600 N HN 0.330 nan 8.380 nan 0.000 0.582 601 L N 0.038 121.256 121.223 -0.008 0.000 2.322 601 L HA 0.912 5.259 4.340 0.011 0.000 0.269 601 L C 0.153 177.023 176.870 -0.001 0.000 1.012 601 L CA -0.900 53.939 54.840 -0.001 0.000 0.815 601 L CB 1.632 43.700 42.059 0.015 0.000 1.295 601 L HN 0.113 nan 8.230 nan 0.000 0.438 602 A N 0.978 123.796 122.820 -0.004 0.000 2.515 602 A HA 0.605 4.932 4.320 0.011 0.000 0.296 602 A C 0.475 178.055 177.584 -0.007 0.000 1.094 602 A CA -0.404 51.630 52.037 -0.005 0.000 0.718 602 A CB 1.374 20.370 19.000 -0.006 0.000 1.307 602 A HN 0.629 nan 8.150 nan 0.000 0.408 603 K N 0.748 121.141 120.400 -0.011 0.000 2.026 603 K HA -0.046 4.281 4.320 0.011 0.000 0.208 603 K C 0.563 177.157 176.600 -0.009 0.000 1.048 603 K CA 2.246 58.525 56.287 -0.013 0.000 0.929 603 K CB -0.130 32.357 32.500 -0.022 0.000 0.713 603 K HN 0.985 nan 8.250 nan 0.000 0.439 604 S N -1.297 114.398 115.700 -0.008 0.000 2.548 604 S HA 0.448 4.924 4.470 0.011 0.000 0.276 604 S C -0.961 173.637 174.600 -0.003 0.000 1.129 604 S CA -1.144 57.053 58.200 -0.005 0.000 0.931 604 S CB 2.029 65.226 63.200 -0.004 0.000 1.068 604 S HN -0.159 nan 8.310 nan 0.000 0.480 605 V N 3.568 123.481 119.914 -0.001 0.000 2.284 605 V HA 0.277 4.404 4.120 0.011 0.000 0.260 605 V C 1.426 177.521 176.094 0.003 0.000 1.084 605 V CA 0.072 62.372 62.300 0.001 0.000 0.894 605 V CB -0.108 31.717 31.823 0.003 0.000 1.119 605 V HN 1.139 nan 8.190 nan 0.000 0.484 606 T N 0.733 115.288 114.554 0.002 0.000 3.129 606 T HA 0.155 4.511 4.350 0.011 0.000 0.251 606 T C 0.402 175.105 174.700 0.005 0.000 1.117 606 T CA 0.325 62.426 62.100 0.002 0.000 1.034 606 T CB 0.155 69.023 68.868 -0.001 0.000 0.968 606 T HN 0.552 nan 8.240 nan 0.000 0.526 607 V N -1.219 118.699 119.914 0.007 0.000 2.864 607 V HA 0.796 4.923 4.120 0.011 0.000 0.314 607 V C -0.993 175.111 176.094 0.018 0.000 1.073 607 V CA -1.422 60.884 62.300 0.010 0.000 0.956 607 V CB 2.251 34.078 31.823 0.007 0.000 1.023 607 V HN 0.344 nan 8.190 nan 0.000 0.435 608 E N 0.000 120.214 120.200 0.024 0.000 2.725 608 E HA 0.000 4.357 4.350 0.011 0.000 0.291 608 E CA 0.000 56.422 56.400 0.037 0.000 0.976 608 E CB 0.000 29.733 29.700 0.055 0.000 0.812 608 E HN 0.000 nan 8.360 nan 0.000 0.440