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 3ac2_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA TE 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 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.442 176.600 -0.264 0.000 0.988 231 K CA 0.000 56.191 56.287 -0.160 0.000 0.838 231 K CB 0.000 32.430 32.500 -0.116 0.000 1.064 232 P HA -0.009 nan 4.420 nan 0.000 0.272 232 P C 0.910 177.797 177.300 -0.687 0.000 1.240 232 P CA -0.426 62.184 63.100 -0.816 0.000 0.791 232 P CB 0.297 30.858 31.700 -1.898 0.000 0.978 233 W N 1.572 122.639 121.300 -0.388 0.000 2.313 233 W HA -0.200 4.455 4.660 -0.008 0.000 0.293 233 W C 1.274 177.774 176.519 -0.033 0.000 1.216 233 W CA 1.098 58.382 57.345 -0.102 0.000 1.223 233 W CB -1.609 27.892 29.460 0.068 0.000 1.138 233 W HN 0.525 nan 8.180 nan 0.000 0.535 234 W N 1.362 122.232 121.300 -0.716 0.000 2.800 234 W HA 0.235 4.890 4.660 -0.007 0.000 0.249 234 W C 1.407 177.776 176.519 -0.250 0.000 1.294 234 W CA 1.216 58.129 57.345 -0.720 0.000 1.402 234 W CB -1.046 27.736 29.460 -1.130 0.000 1.126 234 W HN -0.071 nan 8.180 nan 0.000 0.652 235 E N 0.139 120.053 120.200 -0.477 0.000 2.490 235 E HA -0.043 4.303 4.350 -0.008 0.000 0.209 235 E C -0.186 176.344 176.600 -0.118 0.000 0.971 235 E CA -0.130 56.130 56.400 -0.234 0.000 0.988 235 E CB 0.030 29.553 29.700 -0.296 0.000 1.029 235 E HN -0.002 nan 8.360 nan 0.000 0.496 236 D N 2.327 122.679 120.400 -0.079 0.000 2.382 236 D HA -0.068 4.567 4.640 -0.008 0.000 0.259 236 D C 1.261 177.600 176.300 0.065 0.000 1.224 236 D CA 0.130 54.160 54.000 0.051 0.000 0.894 236 D CB 0.823 41.700 40.800 0.128 0.000 1.127 236 D HN 0.008 nan 8.370 nan 0.000 0.487 237 E N 3.851 124.032 120.200 -0.032 0.000 2.333 237 E HA -0.197 4.148 4.350 -0.008 0.000 0.198 237 E C 1.314 177.747 176.600 -0.279 0.000 1.007 237 E CA 0.800 57.066 56.400 -0.222 0.000 0.845 237 E CB -0.298 29.139 29.700 -0.438 0.000 0.766 237 E HN 0.694 nan 8.360 nan 0.000 0.507 238 W N 1.600 122.899 121.300 -0.002 0.000 2.658 238 W HA 0.129 4.785 4.660 -0.007 0.000 0.263 238 W C 0.579 177.134 176.519 0.060 0.000 1.274 238 W CA -0.234 57.113 57.345 0.004 0.000 1.343 238 W CB 0.001 29.460 29.460 -0.002 0.000 1.106 238 W HN 0.091 nan 8.180 nan 0.000 0.615 239 E N 1.640 122.009 120.200 0.282 0.000 2.415 239 E HA 0.123 4.469 4.350 -0.008 0.000 0.263 239 E C -0.312 176.427 176.600 0.231 0.000 0.995 239 E CA 0.246 56.804 56.400 0.263 0.000 0.915 239 E CB 0.714 30.608 29.700 0.324 0.000 0.951 239 E HN -0.099 nan 8.360 nan 0.000 0.449 240 V N 2.321 122.376 119.914 0.234 0.000 2.823 240 V HA 0.714 4.829 4.120 -0.008 0.000 0.312 240 V C -2.507 173.707 176.094 0.199 0.000 1.072 240 V CA -2.671 59.781 62.300 0.253 0.000 0.937 240 V CB 1.638 33.679 31.823 0.363 0.000 1.013 240 V HN 0.588 nan 8.190 nan 0.000 0.430 241 P HA 0.274 nan 4.420 nan 0.000 0.268 241 P C 0.622 177.981 177.300 0.097 0.000 1.205 241 P CA -0.113 63.046 63.100 0.099 0.000 0.771 241 P CB 0.570 32.322 31.700 0.087 0.000 0.858 242 R N 2.212 122.736 120.500 0.039 0.000 2.139 242 R HA -0.226 4.110 4.340 -0.008 0.000 0.243 242 R C 1.126 177.464 176.300 0.064 0.000 1.145 242 R CA 1.693 57.825 56.100 0.053 0.000 0.976 242 R CB -0.074 30.197 30.300 -0.048 0.000 0.866 242 R HN 0.455 nan 8.270 nan 0.000 0.449 243 E N -0.709 119.507 120.200 0.027 0.000 2.265 243 E HA -0.130 4.216 4.350 -0.008 0.000 0.196 243 E C 1.727 178.317 176.600 -0.017 0.000 0.996 243 E CA 1.731 58.132 56.400 0.002 0.000 0.832 243 E CB -0.119 29.576 29.700 -0.009 0.000 0.756 243 E HN 0.523 nan 8.360 nan 0.000 0.491 244 T N -1.686 112.867 114.554 -0.002 0.000 3.098 244 T HA -0.012 4.333 4.350 -0.008 0.000 0.266 244 T C 0.627 175.274 174.700 -0.089 0.000 1.145 244 T CA 0.378 62.409 62.100 -0.114 0.000 1.092 244 T CB -0.135 68.668 68.868 -0.110 0.000 0.908 244 T HN -0.045 nan 8.240 nan 0.000 0.526 245 L N 0.951 122.192 121.223 0.030 0.000 2.322 245 L HA 0.564 4.899 4.340 -0.008 0.000 0.281 245 L C -0.125 176.744 176.870 -0.002 0.000 1.014 245 L CA -0.955 53.916 54.840 0.051 0.000 0.815 245 L CB 2.049 44.180 42.059 0.120 0.000 1.247 245 L HN -0.019 nan 8.230 nan 0.000 0.421 246 K N 3.594 123.988 120.400 -0.009 0.000 2.450 246 K HA 0.445 4.761 4.320 -0.008 0.000 0.257 246 K C -1.530 175.039 176.600 -0.052 0.000 0.953 246 K CA -0.821 55.451 56.287 -0.025 0.000 0.844 246 K CB 1.448 33.957 32.500 0.016 0.000 1.103 246 K HN 0.349 nan 8.250 nan 0.000 0.429 247 L N 4.937 126.060 121.223 -0.167 0.000 2.281 247 L HA 0.172 4.508 4.340 -0.008 0.000 0.285 247 L C 0.778 177.624 176.870 -0.040 0.000 1.074 247 L CA 0.226 54.916 54.840 -0.250 0.000 0.817 247 L CB 1.495 43.076 42.059 -0.797 0.000 1.168 247 L HN 0.533 nan 8.230 nan 0.000 0.434 248 V N 1.486 121.511 119.914 0.185 0.000 2.911 248 V HA 0.232 4.347 4.120 -0.008 0.000 0.237 248 V C 0.405 176.703 176.094 0.341 0.000 1.156 248 V CA 0.147 62.581 62.300 0.224 0.000 1.180 248 V CB 0.393 32.318 31.823 0.169 0.000 0.932 248 V HN 0.788 nan 8.190 nan 0.000 0.483 249 E N 0.667 121.068 120.200 0.336 0.000 2.290 249 E HA 0.363 4.708 4.350 -0.008 0.000 0.274 249 E C -0.787 175.685 176.600 -0.214 0.000 0.889 249 E CA -0.696 55.758 56.400 0.090 0.000 0.760 249 E CB 2.029 31.740 29.700 0.018 0.000 1.206 249 E HN 0.195 nan 8.360 nan 0.000 0.419 250 R N 4.938 125.000 120.500 -0.729 0.000 2.298 250 R HA 0.234 4.569 4.340 -0.008 0.000 0.310 250 R C 0.644 176.628 176.300 -0.526 0.000 1.068 250 R CA 0.040 55.433 56.100 -1.178 0.000 0.957 250 R CB 0.525 29.956 30.300 -1.449 0.000 1.003 250 R HN 0.646 nan 8.270 nan 0.000 0.454 251 L N 2.657 123.645 121.223 -0.392 0.000 2.357 251 L HA 0.359 4.694 4.340 -0.008 0.000 0.211 251 L C 1.102 177.883 176.870 -0.149 0.000 1.075 251 L CA 0.281 55.017 54.840 -0.174 0.000 0.830 251 L CB 0.379 42.406 42.059 -0.055 0.000 0.996 251 L HN 0.730 nan 8.230 nan 0.000 0.467 252 G N -0.463 108.230 108.800 -0.179 0.000 2.704 252 G HA2 0.707 4.662 3.960 -0.008 0.000 0.293 252 G HA3 0.707 4.662 3.960 -0.008 0.000 0.293 252 G C -2.010 172.824 174.900 -0.111 0.000 1.421 252 G CA 0.006 45.040 45.100 -0.110 0.000 0.870 252 G HN 0.046 nan 8.290 nan 0.000 0.492 253 A N -0.456 122.324 122.820 -0.066 0.000 2.488 253 A HA 0.987 5.303 4.320 -0.008 0.000 0.298 253 A C 0.050 177.620 177.584 -0.023 0.000 1.044 253 A CA 0.141 52.158 52.037 -0.033 0.000 0.693 253 A CB 1.776 20.749 19.000 -0.045 0.000 1.272 253 A HN 2.054 nan 8.150 nan 0.000 0.402 254 G N -0.628 108.165 108.800 -0.011 0.000 2.975 254 G HA2 0.451 4.407 3.960 -0.008 0.000 0.291 254 G HA3 0.451 4.407 3.960 -0.008 0.000 0.291 254 G C 0.388 175.209 174.900 -0.133 0.000 1.334 254 G CA 0.191 45.258 45.100 -0.056 0.000 0.843 254 G HN 0.744 nan 8.290 nan 0.000 0.548 255 Q N -1.407 118.206 119.800 -0.311 0.000 2.197 255 Q HA -0.100 4.236 4.340 -0.008 0.000 0.207 255 Q C 1.328 176.982 176.000 -0.578 0.000 0.984 255 Q CA 1.901 57.361 55.803 -0.571 0.000 0.869 255 Q CB -0.162 27.971 28.738 -1.008 0.000 0.906 255 Q HN 0.453 nan 8.270 nan 0.000 0.426 256 F N -1.589 118.389 119.950 0.047 0.000 2.678 256 F HA 0.407 4.929 4.527 -0.008 0.000 0.305 256 F C 1.014 176.851 175.800 0.062 0.000 1.090 256 F CA 0.493 58.529 58.000 0.060 0.000 1.272 256 F CB 1.149 40.210 39.000 0.101 0.000 1.060 256 F HN 0.135 nan 8.300 nan 0.000 0.576 257 G N -0.151 108.754 108.800 0.175 0.000 2.332 257 G HA2 0.198 4.153 3.960 -0.008 0.000 0.265 257 G HA3 0.198 4.153 3.960 -0.008 0.000 0.265 257 G C -1.423 173.569 174.900 0.154 0.000 1.329 257 G CA -0.986 44.206 45.100 0.154 0.000 0.949 257 G HN 0.017 nan 8.290 nan 0.000 0.476 258 E N -1.558 118.763 120.200 0.202 0.000 2.359 258 E HA 0.666 5.012 4.350 -0.008 0.000 0.266 258 E C -1.233 175.498 176.600 0.219 0.000 0.920 258 E CA -0.961 55.546 56.400 0.179 0.000 0.788 258 E CB 3.083 32.947 29.700 0.274 0.000 1.279 258 E HN 0.383 nan 8.360 nan 0.000 0.438 259 V N 1.389 121.351 119.914 0.080 0.000 2.588 259 V HA 0.422 4.537 4.120 -0.008 0.000 0.304 259 V C -1.396 174.681 176.094 -0.028 0.000 1.042 259 V CA -0.774 61.590 62.300 0.106 0.000 0.877 259 V CB 0.997 32.859 31.823 0.065 0.000 0.996 259 V HN 0.605 nan 8.190 nan 0.000 0.425 260 W N 4.006 125.289 121.300 -0.028 0.000 2.844 260 W HA 0.661 5.316 4.660 -0.008 0.000 0.340 260 W C -0.062 176.412 176.519 -0.075 0.000 1.093 260 W CA -0.707 56.603 57.345 -0.058 0.000 1.212 260 W CB 1.920 31.314 29.460 -0.111 0.000 1.422 260 W HN 0.326 nan 8.180 nan 0.000 0.515 261 M N 3.134 122.801 119.600 0.110 0.000 2.216 261 M HA 0.630 5.106 4.480 -0.008 0.000 0.356 261 M C -0.138 176.073 176.300 -0.148 0.000 1.205 261 M CA 0.567 55.782 55.300 -0.143 0.000 1.122 261 M CB 0.242 32.657 32.600 -0.309 0.000 1.571 261 M HN 0.667 nan 8.290 nan 0.000 0.464 262 G N 3.811 112.409 108.800 -0.337 0.000 2.721 262 G HA2 0.631 4.587 3.960 -0.008 0.000 0.296 262 G HA3 0.631 4.587 3.960 -0.008 0.000 0.296 262 G C -2.390 172.185 174.900 -0.543 0.000 1.383 262 G CA -0.453 44.470 45.100 -0.295 0.000 0.788 262 G HN 0.629 nan 8.290 nan 0.000 0.500 263 Y N -0.928 119.317 120.300 -0.091 0.000 2.462 263 Y HA 0.547 5.092 4.550 -0.007 0.000 0.346 263 Y C -0.930 174.949 175.900 -0.035 0.000 0.976 263 Y CA -0.710 57.347 58.100 -0.073 0.000 1.044 263 Y CB 2.497 40.909 38.460 -0.081 0.000 1.230 263 Y HN 0.611 nan 8.280 nan 0.000 0.455 264 Y N 3.336 123.648 120.300 0.018 0.000 2.335 264 Y HA 0.303 4.849 4.550 -0.007 0.000 0.339 264 Y C 0.367 176.311 175.900 0.073 0.000 0.987 264 Y CA -0.967 57.139 58.100 0.009 0.000 1.140 264 Y CB 0.601 39.011 38.460 -0.084 0.000 1.173 264 Y HN 0.864 nan 8.280 nan 0.000 0.486 265 N N 4.621 122.955 118.700 -0.610 0.000 2.727 265 N HA -0.281 4.455 4.740 -0.008 0.000 0.249 265 N C 0.880 176.238 175.510 -0.254 0.000 1.048 265 N CA 0.568 53.339 53.050 -0.465 0.000 0.714 265 N CB -0.984 37.197 38.487 -0.510 0.000 0.959 265 N HN 1.252 nan 8.380 nan 0.000 0.544 266 G N -0.947 107.702 108.800 -0.252 0.000 2.498 266 G HA2 -0.388 3.568 3.960 -0.008 0.000 0.229 266 G HA3 -0.388 3.568 3.960 -0.008 0.000 0.229 266 G C 0.438 175.060 174.900 -0.465 0.000 1.156 266 G CA 0.902 45.730 45.100 -0.453 0.000 0.680 266 G HN 0.668 nan 8.290 nan 0.000 0.512 267 H N -0.135 118.948 119.070 0.022 0.000 3.017 267 H HA 0.344 4.896 4.556 -0.008 0.000 0.255 267 H C 0.418 175.887 175.328 0.235 0.000 0.990 267 H CA 0.720 56.802 56.048 0.056 0.000 1.205 267 H CB 0.949 30.738 29.762 0.045 0.000 1.460 267 H HN 0.310 nan 8.280 nan 0.000 0.478 268 T N 1.853 116.646 114.554 0.398 0.000 2.753 268 T HA 0.144 4.489 4.350 -0.008 0.000 0.297 268 T C -0.144 174.667 174.700 0.184 0.000 0.981 268 T CA -0.642 61.647 62.100 0.315 0.000 0.956 268 T CB 1.477 70.549 68.868 0.340 0.000 0.936 268 T HN 0.145 nan 8.240 nan 0.000 0.463 269 K N 3.440 123.878 120.400 0.063 0.000 2.368 269 K HA 0.426 4.742 4.320 -0.008 0.000 0.282 269 K C -0.233 176.214 176.600 -0.255 0.000 1.035 269 K CA -0.395 55.688 56.287 -0.340 0.000 0.973 269 K CB 0.302 32.581 32.500 -0.368 0.000 0.957 269 K HN 0.505 nan 8.250 nan 0.000 0.474 270 V N 0.045 119.738 119.914 -0.368 0.000 3.007 270 V HA 0.771 4.886 4.120 -0.008 0.000 0.311 270 V C -0.802 175.225 176.094 -0.112 0.000 1.120 270 V CA -1.250 60.916 62.300 -0.224 0.000 0.980 270 V CB 1.557 33.152 31.823 -0.379 0.000 1.033 270 V HN 0.811 nan 8.190 nan 0.000 0.429 271 A N 2.163 125.033 122.820 0.084 0.000 2.309 271 A HA 0.824 5.140 4.320 -0.008 0.000 0.298 271 A C -0.427 177.189 177.584 0.054 0.000 1.165 271 A CA -0.588 51.532 52.037 0.138 0.000 0.821 271 A CB 1.110 20.232 19.000 0.204 0.000 1.102 271 A HN 1.419 nan 8.150 nan 0.000 0.500 272 V N 3.138 123.083 119.914 0.051 0.000 2.407 272 V HA 0.347 4.463 4.120 -0.008 0.000 0.291 272 V C 0.063 176.205 176.094 0.079 0.000 1.018 272 V CA -0.601 61.690 62.300 -0.014 0.000 0.842 272 V CB 1.283 32.968 31.823 -0.230 0.000 0.996 272 V HN 0.927 nan 8.190 nan 0.000 0.426 273 K N 3.731 124.215 120.400 0.140 0.000 2.240 273 K HA 0.589 4.904 4.320 -0.008 0.000 0.271 273 K C 0.068 176.907 176.600 0.398 0.000 1.018 273 K CA -0.197 56.245 56.287 0.258 0.000 0.874 273 K CB 1.092 33.742 32.500 0.248 0.000 1.098 273 K HN 0.806 nan 8.250 nan 0.000 0.458 274 S N 4.142 120.051 115.700 0.349 0.000 2.472 274 S HA 0.389 4.854 4.470 -0.008 0.000 0.303 274 S C -0.649 174.020 174.600 0.114 0.000 1.099 274 S CA -1.107 57.294 58.200 0.336 0.000 1.077 274 S CB 1.276 64.671 63.200 0.326 0.000 1.031 274 S HN 0.556 nan 8.310 nan 0.000 0.487 275 L N 2.547 123.587 121.223 -0.304 0.000 2.281 275 L HA 0.449 4.785 4.340 -0.008 0.000 0.285 275 L C 0.247 176.995 176.870 -0.205 0.000 1.074 275 L CA -0.173 54.309 54.840 -0.595 0.000 0.817 275 L CB 0.522 41.770 42.059 -1.351 0.000 1.168 275 L HN 0.883 nan 8.230 nan 0.000 0.434 276 K N 4.146 124.507 120.400 -0.064 0.000 2.363 276 K HA 0.099 4.415 4.320 -0.008 0.000 0.289 276 K C -0.192 176.392 176.600 -0.027 0.000 1.063 276 K CA -0.205 56.076 56.287 -0.010 0.000 0.967 276 K CB 0.298 32.818 32.500 0.033 0.000 0.987 276 K HN 0.671 nan 8.250 nan 0.000 0.473 277 Q N 2.244 122.019 119.800 -0.041 0.000 2.304 277 Q HA 0.017 4.352 4.340 -0.008 0.000 0.315 277 Q C 1.122 177.118 176.000 -0.007 0.000 1.075 277 Q CA 1.989 57.768 55.803 -0.039 0.000 0.988 277 Q CB 0.617 29.334 28.738 -0.036 0.000 1.146 277 Q HN 0.972 nan 8.270 nan 0.000 0.383 278 G N 1.017 109.819 108.800 0.002 0.000 2.241 278 G HA2 -0.369 3.587 3.960 -0.008 0.000 0.244 278 G HA3 -0.369 3.587 3.960 -0.008 0.000 0.244 278 G C 1.067 176.001 174.900 0.057 0.000 0.998 278 G CA 0.667 45.781 45.100 0.023 0.000 0.621 278 G HN 0.809 nan 8.290 nan 0.000 0.519 279 S N -0.143 115.610 115.700 0.088 0.000 2.447 279 S HA 0.385 4.851 4.470 -0.008 0.000 0.233 279 S C 1.052 175.826 174.600 0.291 0.000 1.006 279 S CA 1.717 60.030 58.200 0.188 0.000 0.957 279 S CB -0.312 63.029 63.200 0.235 0.000 0.773 279 S HN 1.901 nan 8.310 nan 0.000 0.507 280 M N -1.203 118.497 119.600 0.166 0.000 2.956 280 M HA 0.457 4.932 4.480 -0.008 0.000 0.272 280 M C -0.811 175.515 176.300 0.043 0.000 1.132 280 M CA -0.718 54.633 55.300 0.084 0.000 0.805 280 M CB 1.295 33.872 32.600 -0.037 0.000 1.639 280 M HN -0.100 nan 8.290 nan 0.000 0.520 281 S N 1.256 116.973 115.700 0.027 0.000 2.533 281 S HA 0.341 4.806 4.470 -0.008 0.000 0.282 281 S C -1.834 172.804 174.600 0.064 0.000 1.304 281 S CA -0.785 57.436 58.200 0.034 0.000 1.063 281 S CB 0.420 63.636 63.200 0.026 0.000 0.881 281 S HN 0.610 nan 8.310 nan 0.000 0.493 282 P HA -0.071 nan 4.420 nan 0.000 0.218 282 P C 0.943 178.325 177.300 0.137 0.000 1.149 282 P CA 1.108 64.260 63.100 0.085 0.000 0.817 282 P CB 0.012 31.731 31.700 0.031 0.000 0.785 283 D N -0.013 120.437 120.400 0.083 0.000 2.097 283 D HA -0.153 4.482 4.640 -0.008 0.000 0.195 283 D C 1.971 178.308 176.300 0.061 0.000 0.989 283 D CA 1.533 55.572 54.000 0.065 0.000 0.827 283 D CB -0.648 40.176 40.800 0.040 0.000 0.966 283 D HN 0.006 nan 8.370 nan 0.000 0.456 284 A N -0.614 122.240 122.820 0.057 0.000 1.933 284 A HA -0.089 4.226 4.320 -0.008 0.000 0.218 284 A C 2.149 179.765 177.584 0.052 0.000 1.175 284 A CA 1.140 53.194 52.037 0.027 0.000 0.628 284 A CB -1.145 17.854 19.000 -0.001 0.000 0.814 284 A HN 0.440 nan 8.150 nan 0.000 0.444 285 F N 0.453 120.376 119.950 -0.044 0.000 2.102 285 F HA -0.098 4.424 4.527 -0.008 0.000 0.298 285 F C 1.820 177.611 175.800 -0.016 0.000 1.105 285 F CA 1.737 59.719 58.000 -0.030 0.000 1.239 285 F CB -0.165 38.834 39.000 -0.001 0.000 0.991 285 F HN 0.123 nan 8.300 nan 0.000 0.474 286 L N -0.375 120.908 121.223 0.100 0.000 2.313 286 L HA -0.020 4.315 4.340 -0.008 0.000 0.214 286 L C 2.645 179.466 176.870 -0.083 0.000 1.119 286 L CA 0.656 55.496 54.840 0.000 0.000 0.809 286 L CB -0.970 41.149 42.059 0.100 0.000 0.933 286 L HN 0.224 nan 8.230 nan 0.000 0.449 287 A N 0.276 123.057 122.820 -0.064 0.000 1.986 287 A HA -0.284 4.031 4.320 -0.008 0.000 0.220 287 A C 2.261 179.777 177.584 -0.113 0.000 1.171 287 A CA 2.051 54.044 52.037 -0.074 0.000 0.640 287 A CB -0.426 18.546 19.000 -0.048 0.000 0.811 287 A HN 0.520 nan 8.150 nan 0.000 0.451 288 E N -0.177 119.927 120.200 -0.160 0.000 2.047 288 E HA -0.098 4.248 4.350 -0.008 0.000 0.191 288 E C 2.129 178.617 176.600 -0.188 0.000 0.987 288 E CA 1.028 57.332 56.400 -0.160 0.000 0.799 288 E CB -0.282 29.293 29.700 -0.209 0.000 0.752 288 E HN 0.536 nan 8.360 nan 0.000 0.449 289 A N 1.292 123.977 122.820 -0.225 0.000 1.902 289 A HA -0.201 4.114 4.320 -0.008 0.000 0.217 289 A C 1.928 179.330 177.584 -0.303 0.000 1.181 289 A CA 1.565 53.451 52.037 -0.251 0.000 0.623 289 A CB -0.619 18.257 19.000 -0.208 0.000 0.818 289 A HN 0.287 nan 8.150 nan 0.000 0.443 290 N N -0.007 118.557 118.700 -0.226 0.000 2.166 290 N HA -0.142 4.593 4.740 -0.008 0.000 0.186 290 N C 1.705 177.081 175.510 -0.222 0.000 1.019 290 N CA 1.454 54.373 53.050 -0.218 0.000 0.856 290 N CB -0.568 37.846 38.487 -0.123 0.000 0.993 290 N HN 0.577 nan 8.380 nan 0.000 0.426 291 L N 0.688 121.799 121.223 -0.186 0.000 2.046 291 L HA -0.057 4.278 4.340 -0.008 0.000 0.208 291 L C 2.142 178.802 176.870 -0.351 0.000 1.077 291 L CA 1.071 55.800 54.840 -0.185 0.000 0.747 291 L CB -0.140 41.854 42.059 -0.108 0.000 0.896 291 L HN 0.075 nan 8.230 nan 0.000 0.432 292 M N -0.687 118.667 119.600 -0.410 0.000 2.279 292 M HA -0.222 4.254 4.480 -0.008 0.000 0.264 292 M C 2.057 178.080 176.300 -0.462 0.000 1.062 292 M CA 1.550 56.542 55.300 -0.514 0.000 1.099 292 M CB -0.304 32.027 32.600 -0.449 0.000 1.394 292 M HN 0.136 nan 8.290 nan 0.000 0.426 293 K N 0.040 120.119 120.400 -0.535 0.000 2.152 293 K HA -0.154 4.161 4.320 -0.008 0.000 0.206 293 K C 1.880 178.319 176.600 -0.268 0.000 1.048 293 K CA 0.929 56.842 56.287 -0.624 0.000 0.933 293 K CB -0.033 31.994 32.500 -0.789 0.000 0.721 293 K HN 0.319 nan 8.250 nan 0.000 0.447 294 Q N -0.316 119.342 119.800 -0.236 0.000 2.392 294 Q HA 0.149 4.484 4.340 -0.008 0.000 0.203 294 Q C 0.165 176.063 176.000 -0.170 0.000 0.917 294 Q CA 0.501 56.225 55.803 -0.131 0.000 0.939 294 Q CB 0.743 29.439 28.738 -0.069 0.000 1.063 294 Q HN 0.260 nan 8.270 nan 0.000 0.516 295 L N 1.741 122.816 121.223 -0.247 0.000 2.488 295 L HA 0.316 4.651 4.340 -0.008 0.000 0.250 295 L C -0.821 176.023 176.870 -0.043 0.000 1.280 295 L CA -0.048 54.683 54.840 -0.182 0.000 0.929 295 L CB 0.962 42.705 42.059 -0.526 0.000 1.200 295 L HN -0.119 nan 8.230 nan 0.000 0.495 296 Q N 2.204 122.049 119.800 0.076 0.000 2.307 296 Q HA 0.523 4.859 4.340 -0.008 0.000 0.262 296 Q C -1.005 174.907 176.000 -0.147 0.000 0.961 296 Q CA -0.499 55.288 55.803 -0.027 0.000 0.882 296 Q CB 2.595 31.334 28.738 0.001 0.000 1.264 296 Q HN 0.319 nan 8.270 nan 0.000 0.446 297 H N 1.206 120.087 119.070 -0.316 0.000 3.060 297 H HA 0.045 4.597 4.556 -0.007 0.000 0.330 297 H C -0.034 175.138 175.328 -0.261 0.000 1.305 297 H CA -0.312 55.436 56.048 -0.499 0.000 1.209 297 H CB 1.625 30.822 29.762 -0.942 0.000 1.913 297 H HN 0.595 nan 8.280 nan 0.000 0.534 298 Q N 1.542 121.058 119.800 -0.472 0.000 2.197 298 Q HA -0.079 4.256 4.340 -0.008 0.000 0.207 298 Q C 1.379 177.390 176.000 0.019 0.000 0.984 298 Q CA 1.230 56.924 55.803 -0.182 0.000 0.869 298 Q CB 0.134 28.747 28.738 -0.208 0.000 0.906 298 Q HN 0.456 nan 8.270 nan 0.000 0.426 299 R N -0.178 120.474 120.500 0.252 0.000 2.310 299 R HA 0.126 4.462 4.340 -0.008 0.000 0.202 299 R C -0.132 176.233 176.300 0.108 0.000 0.933 299 R CA 0.024 56.214 56.100 0.150 0.000 1.054 299 R CB 0.186 30.555 30.300 0.114 0.000 0.985 299 R HN 0.077 nan 8.270 nan 0.000 0.489 300 L N 0.303 121.603 121.223 0.128 0.000 2.322 300 L HA 0.278 4.614 4.340 -0.008 0.000 0.281 300 L C 0.045 176.999 176.870 0.140 0.000 1.014 300 L CA -0.925 54.023 54.840 0.180 0.000 0.815 300 L CB 1.824 43.990 42.059 0.179 0.000 1.247 300 L HN -0.291 nan 8.230 nan 0.000 0.421 301 V N 3.725 123.765 119.914 0.210 0.000 2.539 301 V HA -0.042 4.074 4.120 -0.008 0.000 0.300 301 V C 0.869 177.030 176.094 0.112 0.000 1.019 301 V CA 0.206 62.602 62.300 0.159 0.000 1.160 301 V CB -0.251 31.675 31.823 0.173 0.000 0.901 301 V HN 0.665 nan 8.190 nan 0.000 0.481 302 R N 4.437 124.979 120.500 0.071 0.000 2.297 302 R HA 0.387 4.723 4.340 -0.008 0.000 0.308 302 R C -0.455 175.887 176.300 0.070 0.000 1.029 302 R CA -0.973 55.152 56.100 0.042 0.000 0.929 302 R CB 0.939 31.269 30.300 0.049 0.000 1.046 302 R HN 0.607 nan 8.270 nan 0.000 0.461 303 L N 5.092 126.320 121.223 0.008 0.000 2.462 303 L HA 0.000 4.336 4.340 -0.008 0.000 0.272 303 L C -0.065 176.923 176.870 0.196 0.000 1.166 303 L CA 0.645 55.499 54.840 0.023 0.000 0.880 303 L CB 0.578 42.501 42.059 -0.227 0.000 1.142 303 L HN 0.732 nan 8.230 nan 0.000 0.473 304 Y N 5.041 125.410 120.300 0.116 0.000 2.301 304 Y HA 0.586 5.131 4.550 -0.008 0.000 0.295 304 Y C 0.752 176.774 175.900 0.204 0.000 1.126 304 Y CA 0.717 58.890 58.100 0.123 0.000 1.154 304 Y CB 0.420 38.898 38.460 0.031 0.000 1.075 304 Y HN 0.745 nan 8.280 nan 0.000 0.534 305 A N -0.737 122.352 122.820 0.447 0.000 2.515 305 A HA 0.599 4.914 4.320 -0.008 0.000 0.292 305 A C -1.793 175.972 177.584 0.301 0.000 1.065 305 A CA -0.127 52.148 52.037 0.397 0.000 0.641 305 A CB 0.422 19.626 19.000 0.340 0.000 1.306 305 A HN 0.379 nan 8.150 nan 0.000 0.441 306 V N -2.262 117.821 119.914 0.282 0.000 3.007 306 V HA 0.909 5.024 4.120 -0.008 0.000 0.311 306 V C -0.906 175.319 176.094 0.218 0.000 1.120 306 V CA -0.866 61.572 62.300 0.231 0.000 0.980 306 V CB 1.549 33.477 31.823 0.174 0.000 1.033 306 V HN 1.111 nan 8.190 nan 0.000 0.429 307 V N 2.386 122.411 119.914 0.186 0.000 2.376 307 V HA 0.447 4.563 4.120 -0.008 0.000 0.287 307 V C 1.027 177.123 176.094 0.005 0.000 1.015 307 V CA 0.483 62.820 62.300 0.061 0.000 0.834 307 V CB 1.391 33.197 31.823 -0.028 0.000 1.001 307 V HN 1.152 nan 8.190 nan 0.000 0.428 308 T N 0.753 115.289 114.554 -0.029 0.000 3.206 308 T HA 0.209 4.555 4.350 -0.008 0.000 0.253 308 T C 0.293 174.928 174.700 -0.109 0.000 1.042 308 T CA -0.280 61.808 62.100 -0.019 0.000 0.931 308 T CB -0.191 68.709 68.868 0.053 0.000 1.029 308 T HN 0.751 nan 8.240 nan 0.000 0.564 309 Q N 0.213 119.900 119.800 -0.188 0.000 2.345 309 Q HA 0.529 4.864 4.340 -0.008 0.000 0.268 309 Q C -1.075 174.806 176.000 -0.198 0.000 1.054 309 Q CA -1.010 54.674 55.803 -0.199 0.000 0.835 309 Q CB 1.570 30.150 28.738 -0.264 0.000 1.339 309 Q HN 0.289 nan 8.270 nan 0.000 0.447 310 E N 2.544 122.647 120.200 -0.160 0.000 2.384 310 E HA 0.133 4.478 4.350 -0.008 0.000 0.266 310 E C -2.020 174.461 176.600 -0.198 0.000 1.012 310 E CA -1.614 54.687 56.400 -0.166 0.000 0.901 310 E CB 0.210 29.842 29.700 -0.114 0.000 0.967 310 E HN 0.472 nan 8.360 nan 0.000 0.435 311 P HA 0.137 nan 4.420 nan 0.000 0.282 311 P C -0.359 176.724 177.300 -0.362 0.000 1.262 311 P CA -0.037 62.919 63.100 -0.240 0.000 0.773 311 P CB 0.373 31.982 31.700 -0.152 0.000 0.879 312 I N 4.001 124.429 120.570 -0.235 0.000 2.618 312 I HA -0.016 4.149 4.170 -0.008 0.000 0.284 312 I C 0.166 176.345 176.117 0.103 0.000 1.146 312 I CA 0.356 61.584 61.300 -0.121 0.000 1.425 312 I CB -0.165 37.788 38.000 -0.079 0.000 1.383 312 I HN 0.276 nan 8.210 nan 0.000 0.562 313 Y N 6.326 126.715 120.300 0.148 0.000 2.393 313 Y HA 0.554 5.100 4.550 -0.008 0.000 0.341 313 Y C 0.120 176.189 175.900 0.280 0.000 0.988 313 Y CA -1.440 56.789 58.100 0.215 0.000 1.078 313 Y CB 1.371 39.904 38.460 0.122 0.000 1.203 313 Y HN 0.308 nan 8.280 nan 0.000 0.453 314 I N 5.142 125.982 120.570 0.449 0.000 2.339 314 I HA 0.350 4.516 4.170 -0.008 0.000 0.290 314 I C -0.903 175.319 176.117 0.176 0.000 0.994 314 I CA -0.592 60.836 61.300 0.214 0.000 1.191 314 I CB 0.998 38.998 38.000 -0.001 0.000 1.343 314 I HN 0.347 nan 8.210 nan 0.000 0.458 315 I N 6.053 126.727 120.570 0.172 0.000 2.354 315 I HA 0.415 4.581 4.170 -0.008 0.000 0.292 315 I C 0.409 176.627 176.117 0.168 0.000 0.989 315 I CA -0.031 61.356 61.300 0.145 0.000 1.188 315 I CB 1.863 39.957 38.000 0.157 0.000 1.342 315 I HN 0.563 nan 8.210 nan 0.000 0.457 316 T N 0.672 115.303 114.554 0.128 0.000 2.901 316 T HA 0.490 4.835 4.350 -0.008 0.000 0.293 316 T C -0.324 174.468 174.700 0.154 0.000 1.084 316 T CA -1.025 61.168 62.100 0.156 0.000 1.008 316 T CB 1.316 70.250 68.868 0.111 0.000 1.170 316 T HN 0.585 nan 8.240 nan 0.000 0.509 317 E N 0.584 120.894 120.200 0.184 0.000 2.765 317 E HA -0.080 4.265 4.350 -0.008 0.000 0.256 317 E C -1.153 175.521 176.600 0.123 0.000 0.935 317 E CA -0.022 56.474 56.400 0.159 0.000 0.954 317 E CB 0.090 29.861 29.700 0.119 0.000 0.908 317 E HN 0.584 nan 8.360 nan 0.000 0.500 318 Y N 5.547 125.847 120.300 -0.000 0.000 2.335 318 Y HA 0.172 4.717 4.550 -0.008 0.000 0.331 318 Y C -0.394 175.497 175.900 -0.016 0.000 1.094 318 Y CA -0.471 57.613 58.100 -0.027 0.000 1.253 318 Y CB 0.672 39.091 38.460 -0.068 0.000 1.203 318 Y HN 0.428 nan 8.280 nan 0.000 0.508 319 M N 5.834 125.029 119.600 -0.675 0.000 2.043 319 M HA 0.150 4.626 4.480 -0.008 0.000 0.322 319 M C 0.658 176.551 176.300 -0.680 0.000 0.962 319 M CA -0.510 54.504 55.300 -0.478 0.000 0.927 319 M CB 1.237 33.668 32.600 -0.282 0.000 1.466 319 M HN 0.796 nan 8.290 nan 0.000 0.412 320 E N 2.261 122.202 120.200 -0.431 0.000 2.204 320 E HA -0.080 4.265 4.350 -0.008 0.000 0.194 320 E C 0.833 177.319 176.600 -0.190 0.000 0.989 320 E CA 1.419 57.659 56.400 -0.267 0.000 0.824 320 E CB 0.341 30.028 29.700 -0.021 0.000 0.756 320 E HN 0.509 nan 8.360 nan 0.000 0.477 321 N N -0.156 118.403 118.700 -0.234 0.000 2.235 321 N HA 0.150 4.886 4.740 -0.008 0.000 0.209 321 N C 0.299 175.738 175.510 -0.119 0.000 1.122 321 N CA 0.736 53.670 53.050 -0.192 0.000 0.845 321 N CB 0.836 39.029 38.487 -0.490 0.000 1.004 321 N HN 0.243 nan 8.380 nan 0.000 0.499 322 G N 0.884 109.587 108.800 -0.162 0.000 2.562 322 G HA2 -0.298 3.658 3.960 -0.008 0.000 0.250 322 G HA3 -0.298 3.658 3.960 -0.008 0.000 0.250 322 G C -0.083 174.779 174.900 -0.064 0.000 1.269 322 G CA 0.036 45.078 45.100 -0.098 0.000 0.919 322 G HN 0.474 nan 8.290 nan 0.000 0.574 323 S N -0.446 115.246 115.700 -0.012 0.000 2.580 323 S HA 0.460 4.926 4.470 -0.008 0.000 0.274 323 S C 1.530 176.167 174.600 0.062 0.000 1.329 323 S CA 0.377 58.578 58.200 0.002 0.000 1.036 323 S CB 1.598 64.798 63.200 -0.000 0.000 0.919 323 S HN 1.893 nan 8.310 nan 0.000 0.515 324 L N 4.224 125.478 121.223 0.052 0.000 2.012 324 L HA -0.031 4.304 4.340 -0.008 0.000 0.210 324 L C 2.510 179.460 176.870 0.134 0.000 1.073 324 L CA 1.859 56.767 54.840 0.113 0.000 0.748 324 L CB -0.970 41.130 42.059 0.067 0.000 0.891 324 L HN 0.756 nan 8.230 nan 0.000 0.431 325 V N -0.099 119.866 119.914 0.086 0.000 2.380 325 V HA -0.320 3.795 4.120 -0.008 0.000 0.251 325 V C 2.077 178.222 176.094 0.084 0.000 1.063 325 V CA 2.450 64.801 62.300 0.084 0.000 1.055 325 V CB -0.513 31.353 31.823 0.071 0.000 0.657 325 V HN 0.595 nan 8.190 nan 0.000 0.455 326 D N -1.015 119.437 120.400 0.087 0.000 2.162 326 D HA -0.113 4.523 4.640 -0.008 0.000 0.203 326 D C 1.823 178.183 176.300 0.100 0.000 0.967 326 D CA 1.225 55.272 54.000 0.079 0.000 0.840 326 D CB -0.309 40.532 40.800 0.068 0.000 0.972 326 D HN 0.557 nan 8.370 nan 0.000 0.482 327 F N 1.663 121.621 119.950 0.014 0.000 2.171 327 F HA -0.043 4.479 4.527 -0.008 0.000 0.300 327 F C 1.936 177.764 175.800 0.046 0.000 1.090 327 F CA 0.888 58.899 58.000 0.018 0.000 1.293 327 F CB -0.247 38.755 39.000 0.003 0.000 1.013 327 F HN -0.150 nan 8.300 nan 0.000 0.486 328 L N 0.039 121.213 121.223 -0.080 0.000 2.549 328 L HA -0.128 4.208 4.340 -0.008 0.000 0.229 328 L C 1.802 178.654 176.870 -0.030 0.000 1.158 328 L CA 0.986 55.791 54.840 -0.059 0.000 0.842 328 L CB -0.478 41.628 42.059 0.080 0.000 0.952 328 L HN 0.144 nan 8.230 nan 0.000 0.452 329 K N -0.835 119.516 120.400 -0.081 0.000 2.354 329 K HA 0.063 4.379 4.320 -0.008 0.000 0.194 329 K C 0.998 177.524 176.600 -0.123 0.000 1.038 329 K CA 0.143 56.388 56.287 -0.070 0.000 1.052 329 K CB 0.345 32.833 32.500 -0.020 0.000 0.861 329 K HN 0.308 nan 8.250 nan 0.000 0.535 330 T N -0.863 113.574 114.554 -0.195 0.000 2.788 330 T HA 0.117 4.463 4.350 -0.008 0.000 0.287 330 T C -2.037 172.551 174.700 -0.187 0.000 1.007 330 T CA -1.535 60.465 62.100 -0.166 0.000 1.005 330 T CB 1.086 69.851 68.868 -0.171 0.000 1.012 330 T HN -0.264 nan 8.240 nan 0.000 0.530 331 P HA -0.092 nan 4.420 nan 0.000 0.215 331 P C 1.880 179.111 177.300 -0.115 0.000 1.157 331 P CA 1.184 64.224 63.100 -0.100 0.000 0.874 331 P CB -0.135 31.533 31.700 -0.052 0.000 0.790 332 S N -0.531 115.102 115.700 -0.112 0.000 2.353 332 S HA -0.145 4.320 4.470 -0.008 0.000 0.222 332 S C 2.246 176.707 174.600 -0.232 0.000 1.035 332 S CA 1.718 59.865 58.200 -0.088 0.000 1.025 332 S CB -1.660 61.573 63.200 0.055 0.000 0.902 332 S HN 0.280 nan 8.310 nan 0.000 0.440 333 G N 1.575 110.007 108.800 -0.613 0.000 2.469 333 G HA2 -0.197 3.759 3.960 -0.008 0.000 0.219 333 G HA3 -0.197 3.759 3.960 -0.008 0.000 0.219 333 G C 1.343 176.124 174.900 -0.198 0.000 1.150 333 G CA 0.885 45.581 45.100 -0.673 0.000 0.763 333 G HN 0.497 nan 8.290 nan 0.000 0.561 334 I N 0.054 120.489 120.570 -0.225 0.000 2.361 334 I HA -0.116 4.049 4.170 -0.008 0.000 0.251 334 I C 2.620 178.629 176.117 -0.180 0.000 1.133 334 I CA 1.108 62.239 61.300 -0.282 0.000 1.413 334 I CB -0.057 37.795 38.000 -0.246 0.000 1.073 334 I HN 0.099 nan 8.210 nan 0.000 0.424 335 K N 0.542 120.887 120.400 -0.091 0.000 2.432 335 K HA 0.092 4.407 4.320 -0.008 0.000 0.196 335 K C 0.405 177.021 176.600 0.026 0.000 1.038 335 K CA 0.169 56.437 56.287 -0.033 0.000 0.986 335 K CB 0.023 32.512 32.500 -0.018 0.000 0.782 335 K HN 0.250 nan 8.250 nan 0.000 0.485 336 L N 2.457 123.722 121.223 0.070 0.000 2.490 336 L HA -0.012 4.323 4.340 -0.008 0.000 0.274 336 L C 0.963 177.901 176.870 0.113 0.000 1.201 336 L CA -0.172 54.733 54.840 0.109 0.000 0.869 336 L CB 0.032 42.175 42.059 0.140 0.000 1.123 336 L HN 0.221 nan 8.230 nan 0.000 0.484 337 T N -0.612 113.996 114.554 0.090 0.000 2.788 337 T HA 0.096 4.442 4.350 -0.008 0.000 0.287 337 T C 1.128 175.876 174.700 0.081 0.000 1.007 337 T CA -0.691 61.458 62.100 0.082 0.000 1.005 337 T CB 1.235 70.150 68.868 0.077 0.000 1.012 337 T HN 0.478 nan 8.240 nan 0.000 0.530 338 I N 1.322 121.933 120.570 0.070 0.000 2.264 338 I HA -0.185 3.980 4.170 -0.008 0.000 0.248 338 I C 2.358 178.525 176.117 0.083 0.000 1.111 338 I CA 1.416 62.750 61.300 0.057 0.000 1.382 338 I CB -0.922 37.101 38.000 0.038 0.000 1.060 338 I HN 0.863 nan 8.210 nan 0.000 0.418 339 N N 0.535 119.305 118.700 0.116 0.000 2.061 339 N HA -0.317 4.419 4.740 -0.008 0.000 0.193 339 N C 2.013 177.633 175.510 0.184 0.000 1.030 339 N CA 1.883 55.056 53.050 0.205 0.000 0.856 339 N CB -0.115 38.496 38.487 0.207 0.000 1.023 339 N HN 0.264 nan 8.380 nan 0.000 0.424 340 K N 1.114 121.577 120.400 0.105 0.000 2.148 340 K HA 0.039 4.354 4.320 -0.008 0.000 0.204 340 K C 2.179 178.764 176.600 -0.025 0.000 1.050 340 K CA 0.742 57.044 56.287 0.024 0.000 0.942 340 K CB -0.285 32.251 32.500 0.059 0.000 0.724 340 K HN 0.237 nan 8.250 nan 0.000 0.446 341 L N 0.159 121.387 121.223 0.008 0.000 2.093 341 L HA -0.124 4.211 4.340 -0.008 0.000 0.208 341 L C 2.240 179.098 176.870 -0.020 0.000 1.085 341 L CA 0.963 55.792 54.840 -0.017 0.000 0.755 341 L CB -0.422 41.611 42.059 -0.043 0.000 0.904 341 L HN 0.149 nan 8.230 nan 0.000 0.435 342 L N -0.346 120.887 121.223 0.018 0.000 2.056 342 L HA -0.212 4.123 4.340 -0.008 0.000 0.207 342 L C 2.360 179.196 176.870 -0.058 0.000 1.078 342 L CA 1.123 56.002 54.840 0.064 0.000 0.749 342 L CB -0.551 41.627 42.059 0.198 0.000 0.901 342 L HN 0.306 nan 8.230 nan 0.000 0.433 343 D N 0.568 120.782 120.400 -0.310 0.000 2.103 343 D HA -0.255 4.380 4.640 -0.008 0.000 0.190 343 D C 2.278 178.387 176.300 -0.317 0.000 0.997 343 D CA 1.863 55.425 54.000 -0.731 0.000 0.833 343 D CB -0.092 40.086 40.800 -1.037 0.000 0.961 343 D HN 0.147 nan 8.370 nan 0.000 0.447 344 M N 0.134 119.623 119.600 -0.185 0.000 2.106 344 M HA -0.205 4.271 4.480 -0.008 0.000 0.259 344 M C 2.410 178.701 176.300 -0.015 0.000 1.068 344 M CA 1.840 57.091 55.300 -0.082 0.000 1.100 344 M CB -0.409 32.169 32.600 -0.036 0.000 1.351 344 M HN 0.154 nan 8.290 nan 0.000 0.404 345 A N 0.445 123.272 122.820 0.012 0.000 1.883 345 A HA -0.105 4.211 4.320 -0.008 0.000 0.217 345 A C 2.405 180.100 177.584 0.185 0.000 1.186 345 A CA 2.116 54.225 52.037 0.120 0.000 0.624 345 A CB -1.061 17.997 19.000 0.097 0.000 0.822 345 A HN 0.520 nan 8.150 nan 0.000 0.444 346 A N -0.701 122.162 122.820 0.072 0.000 1.908 346 A HA -0.261 4.055 4.320 -0.008 0.000 0.218 346 A C 2.126 179.715 177.584 0.009 0.000 1.181 346 A CA 1.799 53.857 52.037 0.036 0.000 0.627 346 A CB -0.668 18.333 19.000 0.000 0.000 0.818 346 A HN 0.685 nan 8.150 nan 0.000 0.445 347 Q N -0.639 119.150 119.800 -0.019 0.000 2.096 347 Q HA -0.157 4.178 4.340 -0.008 0.000 0.204 347 Q C 2.083 178.079 176.000 -0.008 0.000 0.982 347 Q CA 1.653 57.443 55.803 -0.022 0.000 0.850 347 Q CB -0.378 28.334 28.738 -0.043 0.000 0.901 347 Q HN 0.768 nan 8.270 nan 0.000 0.422 348 I N 0.644 121.236 120.570 0.036 0.000 2.179 348 I HA -0.265 3.901 4.170 -0.008 0.000 0.242 348 I C 2.453 178.527 176.117 -0.071 0.000 1.088 348 I CA 1.021 62.350 61.300 0.048 0.000 1.357 348 I CB -0.425 37.697 38.000 0.204 0.000 1.051 348 I HN 0.142 nan 8.210 nan 0.000 0.409 349 A N 0.127 122.893 122.820 -0.090 0.000 1.972 349 A HA -0.266 4.049 4.320 -0.008 0.000 0.219 349 A C 2.309 179.780 177.584 -0.189 0.000 1.169 349 A CA 1.907 53.762 52.037 -0.303 0.000 0.635 349 A CB -0.643 18.193 19.000 -0.273 0.000 0.810 349 A HN 0.519 nan 8.150 nan 0.000 0.446 350 E N -0.486 119.653 120.200 -0.102 0.000 2.077 350 E HA -0.122 4.223 4.350 -0.008 0.000 0.193 350 E C 2.078 178.599 176.600 -0.132 0.000 0.989 350 E CA 1.085 57.441 56.400 -0.073 0.000 0.800 350 E CB -0.424 29.264 29.700 -0.019 0.000 0.746 350 E HN 0.508 nan 8.360 nan 0.000 0.452 351 G N 0.895 109.611 108.800 -0.141 0.000 2.421 351 G HA2 -0.238 3.718 3.960 -0.008 0.000 0.216 351 G HA3 -0.238 3.718 3.960 -0.008 0.000 0.216 351 G C 1.491 176.268 174.900 -0.205 0.000 1.171 351 G CA 0.868 45.874 45.100 -0.158 0.000 0.775 351 G HN 0.176 nan 8.290 nan 0.000 0.543 352 M N 1.230 120.601 119.600 -0.383 0.000 2.279 352 M HA 0.098 4.573 4.480 -0.008 0.000 0.264 352 M C 2.867 178.854 176.300 -0.522 0.000 1.062 352 M CA 0.887 55.754 55.300 -0.721 0.000 1.099 352 M CB -1.088 30.491 32.600 -1.700 0.000 1.394 352 M HN 0.332 nan 8.290 nan 0.000 0.426 353 A N -0.641 122.029 122.820 -0.250 0.000 1.929 353 A HA -0.155 4.160 4.320 -0.008 0.000 0.216 353 A C 2.071 179.640 177.584 -0.025 0.000 1.176 353 A CA 0.896 52.913 52.037 -0.034 0.000 0.628 353 A CB -0.910 18.103 19.000 0.022 0.000 0.816 353 A HN 0.396 nan 8.150 nan 0.000 0.444 354 F N 1.009 120.821 119.950 -0.231 0.000 2.095 354 F HA -0.191 4.331 4.527 -0.007 0.000 0.298 354 F C 1.952 177.677 175.800 -0.125 0.000 1.104 354 F CA 1.690 59.548 58.000 -0.237 0.000 1.232 354 F CB -0.334 38.343 39.000 -0.538 0.000 0.987 354 F HN 0.193 nan 8.300 nan 0.000 0.475 355 I N 0.332 120.784 120.570 -0.196 0.000 2.127 355 I HA -0.345 3.821 4.170 -0.008 0.000 0.241 355 I C 2.552 178.612 176.117 -0.095 0.000 1.075 355 I CA 2.022 63.218 61.300 -0.173 0.000 1.334 355 I CB -0.789 37.190 38.000 -0.035 0.000 1.040 355 I HN 0.298 nan 8.210 nan 0.000 0.405 356 E N 1.403 121.574 120.200 -0.048 0.000 2.049 356 E HA -0.346 4.000 4.350 -0.008 0.000 0.198 356 E C 2.133 178.723 176.600 -0.017 0.000 1.007 356 E CA 2.052 58.477 56.400 0.041 0.000 0.809 356 E CB -0.230 29.562 29.700 0.154 0.000 0.749 356 E HN 0.528 nan 8.360 nan 0.000 0.450 357 E N -0.161 119.996 120.200 -0.070 0.000 2.118 357 E HA -0.222 4.124 4.350 -0.008 0.000 0.195 357 E C 1.805 178.330 176.600 -0.125 0.000 0.992 357 E CA 0.963 57.315 56.400 -0.081 0.000 0.804 357 E CB 0.055 29.717 29.700 -0.064 0.000 0.741 357 E HN 0.109 nan 8.360 nan 0.000 0.458 358 R N 0.534 120.894 120.500 -0.233 0.000 2.313 358 R HA 0.048 4.384 4.340 -0.008 0.000 0.199 358 R C 0.239 176.549 176.300 0.017 0.000 0.958 358 R CA 0.278 56.289 56.100 -0.148 0.000 1.047 358 R CB -0.634 29.469 30.300 -0.329 0.000 0.955 358 R HN 0.261 nan 8.270 nan 0.000 0.481 359 N N -0.656 118.032 118.700 -0.020 0.000 2.818 359 N HA -0.202 4.533 4.740 -0.008 0.000 0.250 359 N C -1.105 174.308 175.510 -0.162 0.000 1.108 359 N CA 0.801 53.803 53.050 -0.080 0.000 0.745 359 N CB -1.622 36.781 38.487 -0.140 0.000 1.104 359 N HN 0.258 nan 8.380 nan 0.000 0.557 360 Y N 0.250 120.504 120.300 -0.077 0.000 2.568 360 Y HA 0.738 5.284 4.550 -0.007 0.000 0.327 360 Y C 1.299 177.204 175.900 0.008 0.000 1.163 360 Y CA -0.862 57.212 58.100 -0.043 0.000 1.219 360 Y CB 1.128 39.554 38.460 -0.057 0.000 1.308 360 Y HN 0.080 nan 8.280 nan 0.000 0.503 361 I N -2.226 118.464 120.570 0.199 0.000 2.934 361 I HA 0.420 4.586 4.170 -0.008 0.000 0.306 361 I C 0.007 176.234 176.117 0.184 0.000 1.110 361 I CA -0.811 60.596 61.300 0.178 0.000 1.019 361 I CB 2.515 40.596 38.000 0.136 0.000 1.227 361 I HN 0.646 nan 8.210 nan 0.000 0.434 362 H N 3.207 122.327 119.070 0.084 0.000 2.422 362 H HA 0.285 4.836 4.556 -0.008 0.000 0.303 362 H C 0.712 176.027 175.328 -0.022 0.000 1.033 362 H CA 1.204 57.274 56.048 0.036 0.000 1.335 362 H CB 0.654 30.414 29.762 -0.002 0.000 1.458 362 H HN 0.798 nan 8.280 nan 0.000 0.556 363 R N -0.456 120.157 120.500 0.188 0.000 3.922 363 R HA -0.163 4.173 4.340 -0.008 0.000 0.447 363 R C -0.397 176.003 176.300 0.166 0.000 1.035 363 R CA 1.285 57.420 56.100 0.059 0.000 1.289 363 R CB -1.447 28.607 30.300 -0.410 0.000 1.906 363 R HN 0.297 nan 8.270 nan 0.000 0.540 364 D N 0.390 121.003 120.400 0.355 0.000 2.760 364 D HA 0.139 4.775 4.640 -0.008 0.000 0.314 364 D C -0.913 175.514 176.300 0.212 0.000 1.464 364 D CA -0.377 53.773 54.000 0.251 0.000 0.797 364 D CB 0.318 41.196 40.800 0.130 0.000 1.149 364 D HN 0.012 nan 8.370 nan 0.000 0.455 365 L N 2.556 123.882 121.223 0.172 0.000 2.361 365 L HA 0.416 4.752 4.340 -0.008 0.000 0.278 365 L C -0.052 176.884 176.870 0.109 0.000 1.113 365 L CA 0.551 55.380 54.840 -0.018 0.000 0.849 365 L CB -0.092 41.999 42.059 0.054 0.000 1.155 365 L HN 0.250 nan 8.230 nan 0.000 0.452 366 R N 3.610 124.120 120.500 0.017 0.000 2.825 366 R HA 0.522 4.857 4.340 -0.008 0.000 0.274 366 R C -0.254 176.052 176.300 0.010 0.000 1.026 366 R CA -0.289 55.833 56.100 0.037 0.000 0.867 366 R CB 0.130 30.183 30.300 -0.411 0.000 1.268 366 R HN 0.393 nan 8.270 nan 0.000 0.491 367 A N 1.270 124.148 122.820 0.097 0.000 2.024 367 A HA -0.048 4.268 4.320 -0.008 0.000 0.220 367 A C 2.113 179.701 177.584 0.008 0.000 1.164 367 A CA 1.957 54.031 52.037 0.062 0.000 0.643 367 A CB -0.722 18.341 19.000 0.104 0.000 0.806 367 A HN 0.877 nan 8.150 nan 0.000 0.451 368 A N -0.021 122.775 122.820 -0.039 0.000 2.019 368 A HA -0.125 4.190 4.320 -0.008 0.000 0.219 368 A C 1.431 178.977 177.584 -0.063 0.000 1.164 368 A CA 1.498 53.501 52.037 -0.058 0.000 0.644 368 A CB -0.332 18.600 19.000 -0.113 0.000 0.805 368 A HN 0.500 nan 8.150 nan 0.000 0.449 369 N N -0.103 118.549 118.700 -0.080 0.000 2.273 369 N HA 0.205 4.940 4.740 -0.008 0.000 0.231 369 N C -0.691 174.754 175.510 -0.107 0.000 1.134 369 N CA 0.087 53.084 53.050 -0.089 0.000 0.856 369 N CB 0.577 39.017 38.487 -0.078 0.000 1.068 369 N HN 0.238 nan 8.380 nan 0.000 0.510 370 I N 1.545 122.073 120.570 -0.070 0.000 2.377 370 I HA 0.370 4.535 4.170 -0.008 0.000 0.293 370 I C 0.308 176.394 176.117 -0.052 0.000 0.987 370 I CA -0.661 60.603 61.300 -0.059 0.000 1.185 370 I CB 1.369 39.353 38.000 -0.027 0.000 1.341 370 I HN -0.203 nan 8.210 nan 0.000 0.455 371 L N 5.775 126.959 121.223 -0.065 0.000 2.334 371 L HA 0.701 5.036 4.340 -0.008 0.000 0.272 371 L C -0.476 176.323 176.870 -0.119 0.000 1.020 371 L CA -1.076 53.711 54.840 -0.089 0.000 0.812 371 L CB 2.142 44.142 42.059 -0.099 0.000 1.264 371 L HN 0.176 nan 8.230 nan 0.000 0.439 372 V N 0.365 120.171 119.914 -0.181 0.000 2.487 372 V HA 0.351 4.467 4.120 -0.008 0.000 0.298 372 V C 0.214 176.137 176.094 -0.284 0.000 1.028 372 V CA -0.621 61.518 62.300 -0.269 0.000 0.860 372 V CB 1.702 33.237 31.823 -0.480 0.000 0.991 372 V HN 0.943 nan 8.190 nan 0.000 0.427 373 S N 2.206 117.768 115.700 -0.229 0.000 2.655 373 S HA 0.161 4.626 4.470 -0.008 0.000 0.265 373 S C 1.030 175.517 174.600 -0.188 0.000 1.240 373 S CA 0.098 58.190 58.200 -0.180 0.000 0.986 373 S CB 0.916 64.049 63.200 -0.111 0.000 0.985 373 S HN 0.865 nan 8.310 nan 0.000 0.562 374 D N -0.019 120.315 120.400 -0.110 0.000 2.309 374 D HA -0.138 4.498 4.640 -0.008 0.000 0.212 374 D C 1.433 177.698 176.300 -0.059 0.000 0.968 374 D CA 1.520 55.479 54.000 -0.069 0.000 0.882 374 D CB -1.002 39.795 40.800 -0.006 0.000 0.918 374 D HN 0.696 nan 8.370 nan 0.000 0.503 375 T N -1.905 112.611 114.554 -0.063 0.000 3.163 375 T HA 0.293 4.639 4.350 -0.008 0.000 0.252 375 T C 1.246 175.908 174.700 -0.064 0.000 1.056 375 T CA -0.476 61.599 62.100 -0.042 0.000 0.947 375 T CB -0.584 68.269 68.868 -0.025 0.000 1.016 375 T HN 0.252 nan 8.240 nan 0.000 0.554 376 L N 1.126 122.272 121.223 -0.129 0.000 3.717 376 L HA -0.180 4.155 4.340 -0.008 0.000 0.411 376 L C 0.329 177.127 176.870 -0.119 0.000 1.233 376 L CA 0.331 55.075 54.840 -0.161 0.000 0.917 376 L CB -2.951 39.070 42.059 -0.064 0.000 1.902 376 L HN 0.692 nan 8.230 nan 0.000 0.894 377 S N -1.921 113.710 115.700 -0.115 0.000 2.654 377 S HA 0.731 5.197 4.470 -0.008 0.000 0.283 377 S C -0.014 174.524 174.600 -0.104 0.000 1.180 377 S CA -0.798 57.348 58.200 -0.091 0.000 1.021 377 S CB 2.529 65.691 63.200 -0.063 0.000 1.018 377 S HN 0.266 nan 8.310 nan 0.000 0.532 378 C N 1.341 120.596 119.300 -0.075 0.000 2.493 378 C HA 0.759 5.214 4.460 -0.008 0.000 0.326 378 C C -0.021 174.946 174.990 -0.038 0.000 1.200 378 C CA -0.768 58.211 59.018 -0.064 0.000 1.739 378 C CB 0.962 28.677 27.740 -0.043 0.000 2.300 378 C HN 0.910 nan 8.230 nan 0.000 0.500 379 K N 2.183 122.562 120.400 -0.034 0.000 2.464 379 K HA 0.540 4.855 4.320 -0.008 0.000 0.253 379 K C -1.018 175.578 176.600 -0.006 0.000 0.933 379 K CA -0.599 55.687 56.287 -0.002 0.000 0.801 379 K CB 1.639 34.148 32.500 0.014 0.000 1.271 379 K HN 0.437 nan 8.250 nan 0.000 0.430 380 I N 2.067 122.648 120.570 0.019 0.000 2.648 380 I HA 0.224 4.390 4.170 -0.008 0.000 0.284 380 I C 0.531 176.627 176.117 -0.035 0.000 1.153 380 I CA 0.205 61.479 61.300 -0.044 0.000 1.426 380 I CB 0.196 38.184 38.000 -0.019 0.000 1.381 380 I HN 0.734 nan 8.210 nan 0.000 0.571 381 A N 4.336 127.016 122.820 -0.233 0.000 2.532 381 A HA 0.626 4.941 4.320 -0.008 0.000 0.290 381 A C -0.381 176.922 177.584 -0.469 0.000 1.143 381 A CA -0.458 51.433 52.037 -0.243 0.000 0.728 381 A CB 1.212 20.162 19.000 -0.084 0.000 1.317 381 A HN 0.770 nan 8.150 nan 0.000 0.414 382 D N -1.165 119.027 120.400 -0.347 0.000 3.729 382 D HA -0.141 4.494 4.640 -0.008 0.000 0.242 382 D C -0.845 175.142 176.300 -0.522 0.000 1.091 382 D CA 0.659 54.500 54.000 -0.265 0.000 1.096 382 D CB -1.074 39.645 40.800 -0.136 0.000 0.901 382 D HN 0.440 nan 8.370 nan 0.000 0.416 383 F N 0.450 120.300 119.950 -0.168 0.000 2.639 383 F HA 0.330 4.852 4.527 -0.008 0.000 0.300 383 F C 2.272 177.920 175.800 -0.252 0.000 1.109 383 F CA 0.175 58.009 58.000 -0.276 0.000 1.335 383 F CB 0.542 39.428 39.000 -0.191 0.000 1.014 383 F HN 0.354 nan 8.300 nan 0.000 0.537 384 G N 0.394 109.115 108.800 -0.131 0.000 2.442 384 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.219 384 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.219 384 G C 1.481 176.308 174.900 -0.122 0.000 1.141 384 G CA 0.800 45.828 45.100 -0.120 0.000 0.763 384 G HN 0.409 nan 8.290 nan 0.000 0.554 385 L N 0.543 121.663 121.223 -0.172 0.000 2.640 385 L HA 0.407 4.743 4.340 -0.008 0.000 0.230 385 L C 1.623 178.390 176.870 -0.172 0.000 1.123 385 L CA -0.376 54.370 54.840 -0.156 0.000 0.900 385 L CB 0.146 42.122 42.059 -0.139 0.000 1.146 385 L HN 0.190 nan 8.230 nan 0.000 0.484 386 A N 1.102 123.820 122.820 -0.169 0.000 2.498 386 A HA 0.463 4.779 4.320 -0.008 0.000 0.239 386 A C 0.006 177.611 177.584 0.035 0.000 1.068 386 A CA 0.257 52.261 52.037 -0.055 0.000 0.766 386 A CB 0.162 19.197 19.000 0.059 0.000 1.003 386 A HN 0.184 nan 8.150 nan 0.000 0.497 387 R N 0.831 121.383 120.500 0.088 0.000 2.651 387 R HA 0.361 4.696 4.340 -0.008 0.000 0.278 387 R C -1.279 175.005 176.300 -0.028 0.000 1.010 387 R CA -0.943 55.180 56.100 0.037 0.000 0.896 387 R CB 1.302 31.574 30.300 -0.045 0.000 1.211 387 R HN 0.725 nan 8.270 nan 0.000 0.456 388 L N 3.188 124.251 121.223 -0.267 0.000 2.416 388 L HA 0.303 4.638 4.340 -0.008 0.000 0.272 388 L C -0.388 176.275 176.870 -0.346 0.000 1.161 388 L CA 0.180 54.582 54.840 -0.730 0.000 0.845 388 L CB 0.364 41.985 42.059 -0.729 0.000 1.119 388 L HN 0.371 nan 8.230 nan 0.000 0.464 389 I N 4.254 124.641 120.570 -0.306 0.000 2.437 389 I HA 0.262 4.427 4.170 -0.008 0.000 0.298 389 I C 0.674 176.699 176.117 -0.153 0.000 0.984 389 I CA -0.324 60.880 61.300 -0.160 0.000 1.214 389 I CB 1.293 39.239 38.000 -0.089 0.000 1.365 389 I HN 0.704 nan 8.210 nan 0.000 0.469 390 E N 2.338 122.476 120.200 -0.102 0.000 2.079 390 E HA 0.028 4.374 4.350 -0.008 0.000 0.191 390 E C -0.153 176.415 176.600 -0.053 0.000 0.961 390 E CA 0.669 57.022 56.400 -0.078 0.000 0.823 390 E CB 0.238 29.901 29.700 -0.061 0.000 0.789 390 E HN 0.453 nan 8.360 nan 0.000 0.459 391 D N 0.403 120.780 120.400 -0.039 0.000 3.088 391 D HA 0.208 4.843 4.640 -0.008 0.000 0.310 391 D C -0.403 175.889 176.300 -0.013 0.000 1.351 391 D CA -0.104 53.882 54.000 -0.023 0.000 0.921 391 D CB 0.540 41.329 40.800 -0.018 0.000 1.045 391 D HN 0.032 nan 8.370 nan 0.000 0.504 392 N N 0.721 119.413 118.700 -0.013 0.000 2.624 392 N HA -0.250 4.485 4.740 -0.008 0.000 0.222 392 N C 0.169 175.691 175.510 0.020 0.000 0.908 392 N CA 1.986 55.038 53.050 0.003 0.000 1.919 392 N CB -0.123 38.367 38.487 0.005 0.000 0.893 392 N HN 0.476 nan 8.380 nan 0.000 0.549 396 A N 2.709 125.689 122.820 0.267 0.000 2.310 396 A HA 0.776 5.091 4.320 -0.008 0.000 0.260 396 A C 0.672 178.378 177.584 0.204 0.000 1.112 396 A CA -0.219 51.984 52.037 0.276 0.000 0.804 396 A CB 0.269 19.586 19.000 0.528 0.000 1.081 396 A HN 0.720 nan 8.150 nan 0.000 0.499 397 R N -0.979 119.623 120.500 0.169 0.000 2.738 397 R HA 0.195 4.530 4.340 -0.008 0.000 0.268 397 R C 1.055 177.424 176.300 0.117 0.000 1.062 397 R CA 0.380 56.547 56.100 0.111 0.000 1.158 397 R CB 0.081 30.423 30.300 0.070 0.000 1.046 397 R HN 0.850 nan 8.270 nan 0.000 0.493 398 E N 0.847 121.096 120.200 0.081 0.000 2.058 398 E HA -0.107 4.239 4.350 -0.008 0.000 0.194 398 E C 1.616 178.247 176.600 0.052 0.000 0.997 398 E CA 2.127 58.568 56.400 0.069 0.000 0.801 398 E CB -0.328 29.401 29.700 0.049 0.000 0.746 398 E HN 0.831 nan 8.360 nan 0.000 0.450 399 G N -0.175 108.643 108.800 0.031 0.000 2.509 399 G HA2 -0.050 3.905 3.960 -0.008 0.000 0.218 399 G HA3 -0.050 3.905 3.960 -0.008 0.000 0.218 399 G C 0.527 175.406 174.900 -0.035 0.000 1.124 399 G CA 0.437 45.538 45.100 0.002 0.000 0.776 399 G HN 0.427 nan 8.290 nan 0.000 0.547 400 A N -0.135 122.666 122.820 -0.031 0.000 2.477 400 A HA 0.584 4.899 4.320 -0.008 0.000 0.246 400 A C 0.049 177.413 177.584 -0.367 0.000 1.078 400 A CA 0.227 52.152 52.037 -0.187 0.000 0.770 400 A CB 0.410 19.370 19.000 -0.066 0.000 1.011 400 A HN 0.179 nan 8.150 nan 0.000 0.494 401 K N 0.957 120.981 120.400 -0.626 0.000 2.324 401 K HA 0.736 5.051 4.320 -0.008 0.000 0.253 401 K C -1.448 174.701 176.600 -0.752 0.000 0.932 401 K CA -0.032 55.967 56.287 -0.481 0.000 0.799 401 K CB 1.297 33.675 32.500 -0.204 0.000 1.154 401 K HN 0.556 nan 8.250 nan 0.000 0.425 402 F N 1.970 121.982 119.950 0.103 0.000 2.599 402 F HA 0.442 4.963 4.527 -0.011 0.000 0.311 402 F C -1.924 173.956 175.800 0.133 0.000 1.076 402 F CA -2.358 55.724 58.000 0.137 0.000 0.937 402 F CB 1.522 40.655 39.000 0.222 0.000 1.282 402 F HN 0.336 nan 8.300 nan 0.000 0.460 403 P HA 0.093 nan 4.420 nan 0.000 0.262 403 P C 0.808 178.322 177.300 0.356 0.000 1.199 403 P CA 0.041 63.335 63.100 0.323 0.000 0.763 403 P CB 0.372 32.282 31.700 0.349 0.000 0.790 404 I N 3.232 123.951 120.570 0.249 0.000 2.226 404 I HA -0.199 3.967 4.170 -0.008 0.000 0.245 404 I C 1.763 177.968 176.117 0.148 0.000 1.100 404 I CA 1.669 63.053 61.300 0.140 0.000 1.374 404 I CB -0.960 37.064 38.000 0.041 0.000 1.057 404 I HN 0.446 nan 8.210 nan 0.000 0.413 405 K N -0.806 119.725 120.400 0.219 0.000 2.211 405 K HA -0.154 4.161 4.320 -0.008 0.000 0.203 405 K C 1.989 178.678 176.600 0.148 0.000 1.050 405 K CA 1.078 57.422 56.287 0.095 0.000 0.945 405 K CB -0.023 32.416 32.500 -0.102 0.000 0.732 405 K HN 0.396 nan 8.250 nan 0.000 0.451 406 W N 1.074 122.537 121.300 0.272 0.000 2.996 406 W HA 0.101 4.755 4.660 -0.009 0.000 0.270 406 W C 0.149 176.874 176.519 0.342 0.000 1.280 406 W CA 0.125 57.660 57.345 0.316 0.000 1.549 406 W CB 0.380 29.988 29.460 0.248 0.000 1.079 406 W HN -0.160 nan 8.180 nan 0.000 0.629 407 T N 1.297 116.092 114.554 0.402 0.000 2.837 407 T HA 0.517 4.862 4.350 -0.008 0.000 0.285 407 T C 0.282 174.832 174.700 -0.250 0.000 0.984 407 T CA -0.422 61.775 62.100 0.162 0.000 1.049 407 T CB 2.073 71.033 68.868 0.153 0.000 0.947 407 T HN -0.046 nan 8.240 nan 0.000 0.472 408 A N 4.642 127.178 122.820 -0.472 0.000 2.483 408 A HA 0.345 4.660 4.320 -0.008 0.000 0.238 408 A C -1.203 175.869 177.584 -0.853 0.000 1.070 408 A CA -1.074 50.320 52.037 -1.071 0.000 0.770 408 A CB -0.197 18.492 19.000 -0.518 0.000 1.008 408 A HN 0.536 nan 8.150 nan 0.000 0.497 409 P HA -0.217 nan 4.420 nan 0.000 0.216 409 P C 1.408 178.363 177.300 -0.576 0.000 1.150 409 P CA 1.698 64.409 63.100 -0.649 0.000 0.843 409 P CB 0.119 31.470 31.700 -0.582 0.000 0.787 410 E N -0.012 119.876 120.200 -0.519 0.000 2.204 410 E HA -0.132 4.213 4.350 -0.008 0.000 0.194 410 E C 1.794 178.108 176.600 -0.477 0.000 0.989 410 E CA 1.597 57.725 56.400 -0.452 0.000 0.824 410 E CB -1.046 28.559 29.700 -0.159 0.000 0.756 410 E HN 0.151 nan 8.360 nan 0.000 0.477 411 A N 1.570 124.034 122.820 -0.593 0.000 1.898 411 A HA 0.046 4.361 4.320 -0.008 0.000 0.214 411 A C 2.385 179.655 177.584 -0.524 0.000 1.183 411 A CA 0.927 52.451 52.037 -0.854 0.000 0.622 411 A CB -0.542 17.526 19.000 -1.554 0.000 0.824 411 A HN 0.205 nan 8.150 nan 0.000 0.444 412 I N 0.328 120.661 120.570 -0.394 0.000 2.226 412 I HA -0.245 3.921 4.170 -0.008 0.000 0.245 412 I C 2.040 178.030 176.117 -0.211 0.000 1.100 412 I CA 1.155 62.346 61.300 -0.180 0.000 1.374 412 I CB -0.306 37.584 38.000 -0.182 0.000 1.057 412 I HN 0.283 nan 8.210 nan 0.000 0.413 413 N N -0.274 118.169 118.700 -0.427 0.000 2.250 413 N HA -0.109 4.627 4.740 -0.008 0.000 0.181 413 N C 1.199 176.506 175.510 -0.339 0.000 1.017 413 N CA 1.401 54.127 53.050 -0.541 0.000 0.866 413 N CB 0.008 37.892 38.487 -1.006 0.000 0.985 413 N HN 0.376 nan 8.380 nan 0.000 0.429 414 Y N -1.656 118.593 120.300 -0.086 0.000 2.471 414 Y HA 0.402 4.949 4.550 -0.005 0.000 0.249 414 Y C 1.578 177.460 175.900 -0.031 0.000 1.116 414 Y CA -0.323 57.744 58.100 -0.056 0.000 1.240 414 Y CB -0.036 38.382 38.460 -0.071 0.000 1.251 414 Y HN 0.022 nan 8.280 nan 0.000 0.527 415 G N 1.257 110.082 108.800 0.041 0.000 2.155 415 G HA2 -0.293 3.663 3.960 -0.008 0.000 0.257 415 G HA3 -0.293 3.663 3.960 -0.008 0.000 0.257 415 G C 0.229 175.169 174.900 0.066 0.000 0.983 415 G CA 0.551 45.710 45.100 0.099 0.000 0.676 415 G HN 0.464 nan 8.290 nan 0.000 0.528 416 T N -1.048 113.477 114.554 -0.048 0.000 2.728 416 T HA 0.680 5.026 4.350 -0.008 0.000 0.296 416 T C -0.311 174.290 174.700 -0.163 0.000 0.940 416 T CA -0.672 61.430 62.100 0.004 0.000 1.013 416 T CB 1.211 70.111 68.868 0.054 0.000 0.912 416 T HN 0.243 nan 8.240 nan 0.000 0.484 417 F N 2.444 122.372 119.950 -0.036 0.000 2.469 417 F HA 0.664 5.187 4.527 -0.007 0.000 0.332 417 F C 1.082 176.879 175.800 -0.005 0.000 1.103 417 F CA -0.479 57.491 58.000 -0.049 0.000 0.979 417 F CB 2.462 41.410 39.000 -0.087 0.000 1.137 417 F HN 0.915 nan 8.300 nan 0.000 0.463 418 T N -0.440 114.230 114.554 0.193 0.000 2.716 418 T HA 0.342 4.687 4.350 -0.008 0.000 0.286 418 T C 0.498 175.306 174.700 0.179 0.000 1.052 418 T CA -0.611 61.576 62.100 0.146 0.000 1.024 418 T CB 1.034 69.954 68.868 0.087 0.000 1.349 418 T HN 0.393 nan 8.240 nan 0.000 0.525 419 I N 0.901 121.567 120.570 0.160 0.000 2.454 419 I HA -0.006 4.159 4.170 -0.008 0.000 0.254 419 I C 1.947 178.193 176.117 0.215 0.000 1.156 419 I CA 1.495 62.930 61.300 0.225 0.000 1.433 419 I CB -0.536 37.589 38.000 0.209 0.000 1.082 419 I HN 0.515 nan 8.210 nan 0.000 0.432 420 K N 0.096 120.574 120.400 0.130 0.000 2.217 420 K HA 0.045 4.361 4.320 -0.008 0.000 0.202 420 K C 2.149 178.850 176.600 0.169 0.000 1.051 420 K CA 1.143 57.486 56.287 0.093 0.000 0.952 420 K CB -0.527 32.012 32.500 0.065 0.000 0.736 420 K HN 0.341 nan 8.250 nan 0.000 0.453 421 S N 1.680 117.488 115.700 0.179 0.000 2.383 421 S HA -0.108 4.357 4.470 -0.008 0.000 0.227 421 S C 1.353 176.159 174.600 0.343 0.000 1.026 421 S CA 1.184 59.503 58.200 0.197 0.000 0.981 421 S CB -0.147 63.123 63.200 0.116 0.000 0.818 421 S HN 0.262 nan 8.310 nan 0.000 0.472 422 D N 1.287 121.914 120.400 0.377 0.000 2.144 422 D HA -0.031 4.604 4.640 -0.008 0.000 0.200 422 D C 2.010 178.651 176.300 0.569 0.000 0.978 422 D CA 0.554 54.849 54.000 0.491 0.000 0.833 422 D CB -0.428 40.693 40.800 0.535 0.000 0.961 422 D HN 0.175 nan 8.370 nan 0.000 0.470 423 V N 0.868 120.957 119.914 0.292 0.000 2.332 423 V HA -0.215 3.901 4.120 -0.008 0.000 0.248 423 V C 2.188 178.438 176.094 0.261 0.000 1.055 423 V CA 1.349 63.632 62.300 -0.028 0.000 1.038 423 V CB -0.462 31.182 31.823 -0.299 0.000 0.651 423 V HN 0.401 nan 8.190 nan 0.000 0.450 424 W N 1.190 122.604 121.300 0.190 0.000 2.333 424 W HA -0.223 4.435 4.660 -0.002 0.000 0.316 424 W C 2.578 179.342 176.519 0.408 0.000 1.215 424 W CA 2.266 59.801 57.345 0.318 0.000 1.278 424 W CB -0.646 28.968 29.460 0.258 0.000 1.154 424 W HN 0.345 nan 8.180 nan 0.000 0.486 425 S N 0.795 116.927 115.700 0.720 0.000 2.370 425 S HA -0.259 4.207 4.470 -0.008 0.000 0.226 425 S C 1.577 176.480 174.600 0.504 0.000 1.033 425 S CA 1.697 60.276 58.200 0.631 0.000 1.011 425 S CB -1.174 62.361 63.200 0.557 0.000 0.852 425 S HN 0.322 nan 8.310 nan 0.000 0.457 426 F N 2.668 122.823 119.950 0.343 0.000 2.126 426 F HA -0.083 4.439 4.527 -0.008 0.000 0.299 426 F C 2.290 178.158 175.800 0.114 0.000 1.096 426 F CA 1.235 59.388 58.000 0.256 0.000 1.255 426 F CB -1.023 38.199 39.000 0.370 0.000 0.997 426 F HN 0.217 nan 8.300 nan 0.000 0.479 427 G N 1.066 109.867 108.800 0.002 0.000 2.446 427 G HA2 -0.256 3.700 3.960 -0.008 0.000 0.217 427 G HA3 -0.256 3.700 3.960 -0.008 0.000 0.217 427 G C 1.661 176.547 174.900 -0.023 0.000 1.168 427 G CA 1.168 46.055 45.100 -0.355 0.000 0.771 427 G HN 0.356 nan 8.290 nan 0.000 0.551 428 I N 0.777 121.527 120.570 0.300 0.000 2.179 428 I HA -0.092 4.073 4.170 -0.008 0.000 0.242 428 I C 2.721 178.870 176.117 0.052 0.000 1.088 428 I CA 0.726 62.121 61.300 0.159 0.000 1.357 428 I CB -1.293 36.716 38.000 0.014 0.000 1.051 428 I HN 0.179 nan 8.210 nan 0.000 0.409 429 L N 0.588 121.874 121.223 0.104 0.000 2.043 429 L HA -0.246 4.089 4.340 -0.008 0.000 0.212 429 L C 2.644 179.439 176.870 -0.125 0.000 1.075 429 L CA 1.417 56.291 54.840 0.057 0.000 0.752 429 L CB -0.184 41.903 42.059 0.046 0.000 0.891 429 L HN 0.162 nan 8.230 nan 0.000 0.432 430 L N -0.543 120.487 121.223 -0.323 0.000 2.043 430 L HA -0.268 4.068 4.340 -0.008 0.000 0.212 430 L C 2.744 179.531 176.870 -0.138 0.000 1.075 430 L CA 2.050 56.709 54.840 -0.301 0.000 0.752 430 L CB -1.208 40.616 42.059 -0.393 0.000 0.891 430 L HN 0.535 nan 8.230 nan 0.000 0.432 431 T N -3.067 111.441 114.554 -0.078 0.000 2.788 431 T HA -0.206 4.139 4.350 -0.008 0.000 0.268 431 T C 1.567 176.245 174.700 -0.037 0.000 1.044 431 T CA 1.412 63.490 62.100 -0.038 0.000 1.139 431 T CB -0.321 68.529 68.868 -0.029 0.000 0.867 431 T HN 0.423 nan 8.240 nan 0.000 0.454 432 E N 0.803 120.998 120.200 -0.008 0.000 2.106 432 E HA 0.016 4.361 4.350 -0.008 0.000 0.192 432 E C 2.209 178.797 176.600 -0.019 0.000 0.984 432 E CA 1.121 57.543 56.400 0.037 0.000 0.806 432 E CB -0.325 29.459 29.700 0.140 0.000 0.750 432 E HN 0.548 nan 8.360 nan 0.000 0.458 433 I N 0.460 120.994 120.570 -0.059 0.000 2.179 433 I HA -0.221 3.945 4.170 -0.008 0.000 0.242 433 I C 2.428 178.426 176.117 -0.199 0.000 1.088 433 I CA 0.774 62.007 61.300 -0.111 0.000 1.357 433 I CB -0.056 37.885 38.000 -0.099 0.000 1.051 433 I HN 0.012 nan 8.210 nan 0.000 0.409 434 V N 0.558 120.387 119.914 -0.141 0.000 2.871 434 V HA -0.142 3.974 4.120 -0.008 0.000 0.256 434 V C 2.122 178.148 176.094 -0.114 0.000 1.082 434 V CA 2.063 64.281 62.300 -0.138 0.000 1.105 434 V CB -0.435 31.348 31.823 -0.067 0.000 0.713 434 V HN 0.644 nan 8.190 nan 0.000 0.473 435 T N -3.730 110.781 114.554 -0.071 0.000 3.163 435 T HA 0.102 4.447 4.350 -0.008 0.000 0.252 435 T C 0.635 175.394 174.700 0.098 0.000 1.056 435 T CA -0.002 62.110 62.100 0.020 0.000 0.947 435 T CB -0.450 68.427 68.868 0.015 0.000 1.016 435 T HN 0.621 nan 8.240 nan 0.000 0.554 436 H N 1.042 120.111 119.070 -0.001 0.000 2.692 436 H HA -0.191 4.360 4.556 -0.008 0.000 0.316 436 H C 1.450 176.784 175.328 0.010 0.000 1.176 436 H CA 0.989 57.033 56.048 -0.006 0.000 1.142 436 H CB -1.789 27.956 29.762 -0.029 0.000 1.475 436 H HN 0.922 nan 8.280 nan 0.000 0.423 437 G N -0.014 108.832 108.800 0.075 0.000 2.141 437 G HA2 -0.317 3.639 3.960 -0.008 0.000 0.231 437 G HA3 -0.317 3.639 3.960 -0.008 0.000 0.231 437 G C 0.348 175.312 174.900 0.106 0.000 0.984 437 G CA 0.318 45.475 45.100 0.095 0.000 0.660 437 G HN 0.659 nan 8.290 nan 0.000 0.525 438 R N 0.079 120.630 120.500 0.085 0.000 2.694 438 R HA 0.440 4.776 4.340 -0.008 0.000 0.268 438 R C 0.883 177.237 176.300 0.090 0.000 1.061 438 R CA -0.485 55.660 56.100 0.075 0.000 1.133 438 R CB 0.120 30.446 30.300 0.043 0.000 1.020 438 R HN 0.281 nan 8.270 nan 0.000 0.475 439 I N 6.175 126.803 120.570 0.097 0.000 2.668 439 I HA 0.025 4.190 4.170 -0.008 0.000 0.285 439 I C -1.671 174.433 176.117 -0.023 0.000 1.168 439 I CA -1.535 59.825 61.300 0.101 0.000 1.424 439 I CB 0.647 38.725 38.000 0.131 0.000 1.377 439 I HN 0.508 nan 8.210 nan 0.000 0.560 440 P HA -0.049 nan 4.420 nan 0.000 0.269 440 P C -0.968 176.279 177.300 -0.088 0.000 1.217 440 P CA 0.015 62.935 63.100 -0.300 0.000 0.783 440 P CB 0.104 31.450 31.700 -0.590 0.000 0.898 441 Y N -2.178 118.026 120.300 -0.160 0.000 2.987 441 Y HA -0.165 4.381 4.550 -0.006 0.000 0.177 441 Y C -1.769 174.089 175.900 -0.070 0.000 1.560 441 Y CA -0.535 57.497 58.100 -0.115 0.000 0.893 441 Y CB -2.644 35.740 38.460 -0.127 0.000 1.372 441 Y HN 0.390 nan 8.280 nan 0.000 0.397 442 P HA 0.099 nan 4.420 nan 0.000 0.260 442 P C 1.108 178.432 177.300 0.040 0.000 1.172 442 P CA 2.212 65.328 63.100 0.026 0.000 0.760 442 P CB 0.603 32.301 31.700 -0.002 0.000 0.773 443 G N 2.173 110.996 108.800 0.037 0.000 2.162 443 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.260 443 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.260 443 G C 0.001 174.920 174.900 0.032 0.000 0.976 443 G CA -0.034 45.084 45.100 0.030 0.000 0.655 443 G HN 0.473 nan 8.290 nan 0.000 0.533 444 M N 1.454 121.080 119.600 0.043 0.000 2.383 444 M HA 0.494 4.970 4.480 -0.008 0.000 0.325 444 M C 0.829 177.134 176.300 0.009 0.000 1.092 444 M CA -0.315 55.000 55.300 0.025 0.000 0.961 444 M CB 1.966 34.582 32.600 0.027 0.000 1.672 444 M HN 0.321 nan 8.290 nan 0.000 0.438 445 T N -1.729 112.820 114.554 -0.007 0.000 2.788 445 T HA 0.250 4.596 4.350 -0.008 0.000 0.287 445 T C 0.926 175.596 174.700 -0.050 0.000 1.007 445 T CA -0.685 61.407 62.100 -0.013 0.000 1.005 445 T CB 0.643 69.506 68.868 -0.009 0.000 1.012 445 T HN 0.595 nan 8.240 nan 0.000 0.530 446 N N 1.749 120.425 118.700 -0.039 0.000 2.069 446 N HA -0.038 4.697 4.740 -0.008 0.000 0.191 446 N C -0.919 174.538 175.510 -0.087 0.000 1.031 446 N CA 1.267 54.277 53.050 -0.067 0.000 0.852 446 N CB -1.825 36.648 38.487 -0.023 0.000 1.018 446 N HN 0.557 nan 8.380 nan 0.000 0.423 447 P HA -0.090 nan 4.420 nan 0.000 0.216 447 P C 1.136 178.393 177.300 -0.072 0.000 1.150 447 P CA 1.248 64.312 63.100 -0.060 0.000 0.837 447 P CB 0.024 31.701 31.700 -0.038 0.000 0.786 448 E N -0.774 119.385 120.200 -0.067 0.000 2.072 448 E HA -0.106 4.239 4.350 -0.008 0.000 0.191 448 E C 1.983 178.519 176.600 -0.107 0.000 0.985 448 E CA 0.902 57.265 56.400 -0.062 0.000 0.801 448 E CB -0.592 29.087 29.700 -0.034 0.000 0.750 448 E HN 0.022 nan 8.360 nan 0.000 0.452 449 V N 1.633 121.429 119.914 -0.197 0.000 2.255 449 V HA -0.300 3.815 4.120 -0.008 0.000 0.247 449 V C 2.275 178.203 176.094 -0.276 0.000 1.051 449 V CA 1.770 63.838 62.300 -0.386 0.000 1.018 449 V CB -0.433 31.002 31.823 -0.646 0.000 0.641 449 V HN 0.264 nan 8.190 nan 0.000 0.445 450 I N 0.164 120.611 120.570 -0.204 0.000 2.163 450 I HA -0.331 3.834 4.170 -0.008 0.000 0.243 450 I C 2.757 178.803 176.117 -0.118 0.000 1.085 450 I CA 2.216 63.422 61.300 -0.155 0.000 1.347 450 I CB -0.524 37.399 38.000 -0.128 0.000 1.044 450 I HN 0.491 nan 8.210 nan 0.000 0.408 451 Q N 1.108 120.848 119.800 -0.099 0.000 2.119 451 Q HA -0.228 4.107 4.340 -0.008 0.000 0.201 451 Q C 1.783 177.729 176.000 -0.090 0.000 0.972 451 Q CA 1.796 57.549 55.803 -0.084 0.000 0.847 451 Q CB -0.260 28.440 28.738 -0.064 0.000 0.903 451 Q HN 0.432 nan 8.270 nan 0.000 0.433 452 N N 0.975 119.639 118.700 -0.059 0.000 2.084 452 N HA -0.082 4.654 4.740 -0.008 0.000 0.190 452 N C 1.940 177.440 175.510 -0.016 0.000 1.030 452 N CA 1.423 54.471 53.050 -0.003 0.000 0.849 452 N CB -0.300 38.260 38.487 0.121 0.000 1.012 452 N HN 0.243 nan 8.380 nan 0.000 0.423 453 L N 0.854 122.069 121.223 -0.013 0.000 2.046 453 L HA -0.141 4.195 4.340 -0.008 0.000 0.208 453 L C 1.933 178.799 176.870 -0.007 0.000 1.077 453 L CA 1.221 56.081 54.840 0.032 0.000 0.747 453 L CB -0.430 41.646 42.059 0.028 0.000 0.896 453 L HN 0.252 nan 8.230 nan 0.000 0.432 454 E N 0.021 120.185 120.200 -0.060 0.000 2.204 454 E HA -0.190 4.156 4.350 -0.008 0.000 0.195 454 E C 2.170 178.714 176.600 -0.093 0.000 0.990 454 E CA 0.733 57.092 56.400 -0.069 0.000 0.821 454 E CB -0.013 29.640 29.700 -0.077 0.000 0.750 454 E HN 0.456 nan 8.360 nan 0.000 0.477 455 R N -0.658 119.742 120.500 -0.166 0.000 2.276 455 R HA 0.024 4.359 4.340 -0.008 0.000 0.203 455 R C 1.311 177.482 176.300 -0.215 0.000 1.017 455 R CA 0.611 56.550 56.100 -0.269 0.000 1.010 455 R CB 0.357 30.317 30.300 -0.566 0.000 0.900 455 R HN 0.258 nan 8.270 nan 0.000 0.469 456 G N -0.365 108.384 108.800 -0.084 0.000 2.176 456 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.232 456 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.232 456 G C -0.213 174.801 174.900 0.189 0.000 0.986 456 G CA -0.410 44.717 45.100 0.045 0.000 0.643 456 G HN 0.130 nan 8.290 nan 0.000 0.522 457 Y N 0.952 121.288 120.300 0.060 0.000 2.326 457 Y HA 0.753 5.300 4.550 -0.006 0.000 0.333 457 Y C 1.278 177.228 175.900 0.083 0.000 1.240 457 Y CA -0.955 57.188 58.100 0.071 0.000 1.365 457 Y CB 0.537 39.032 38.460 0.058 0.000 1.289 457 Y HN 0.105 nan 8.280 nan 0.000 0.548 458 R N 0.668 121.321 120.500 0.256 0.000 3.029 458 R HA 0.378 4.714 4.340 -0.008 0.000 0.239 458 R C -0.419 175.939 176.300 0.097 0.000 1.351 458 R CA -1.564 54.610 56.100 0.123 0.000 1.052 458 R CB 0.917 31.310 30.300 0.155 0.000 1.354 458 R HN 0.763 nan 8.270 nan 0.000 0.499 459 M N 1.472 120.975 119.600 -0.161 0.000 2.260 459 M HA -0.007 4.468 4.480 -0.008 0.000 0.348 459 M C -0.261 176.089 176.300 0.083 0.000 1.342 459 M CA 0.133 55.321 55.300 -0.188 0.000 1.040 459 M CB 0.521 32.721 32.600 -0.667 0.000 1.810 459 M HN 0.151 nan 8.290 nan 0.000 0.453 460 V N 6.787 126.709 119.914 0.013 0.000 2.720 460 V HA -0.090 4.025 4.120 -0.008 0.000 0.307 460 V C 0.672 176.697 176.094 -0.114 0.000 1.071 460 V CA 0.415 62.690 62.300 -0.043 0.000 1.199 460 V CB -0.027 31.753 31.823 -0.071 0.000 0.900 460 V HN 0.812 nan 8.190 nan 0.000 0.494 461 R N 5.088 125.361 120.500 -0.378 0.000 2.501 461 R HA 0.038 4.373 4.340 -0.008 0.000 0.319 461 R C -2.198 173.938 176.300 -0.274 0.000 0.913 461 R CA -0.904 54.813 56.100 -0.637 0.000 1.104 461 R CB -0.320 29.538 30.300 -0.738 0.000 0.901 461 R HN 0.525 nan 8.270 nan 0.000 0.407 462 P HA -0.040 nan 4.420 nan 0.000 0.269 462 P C -0.727 176.516 177.300 -0.096 0.000 1.215 462 P CA -0.058 62.987 63.100 -0.091 0.000 0.780 462 P CB 0.494 32.167 31.700 -0.045 0.000 0.898 463 D N 2.326 122.686 120.400 -0.066 0.000 2.525 463 D HA -0.049 4.587 4.640 -0.008 0.000 0.235 463 D C 0.680 176.956 176.300 -0.040 0.000 1.137 463 D CA 0.778 54.746 54.000 -0.053 0.000 0.868 463 D CB -0.358 40.423 40.800 -0.032 0.000 1.180 463 D HN 0.340 nan 8.370 nan 0.000 0.465 464 N N 0.082 118.756 118.700 -0.044 0.000 2.725 464 N HA -0.218 4.518 4.740 -0.008 0.000 0.249 464 N C -0.534 174.957 175.510 -0.031 0.000 1.103 464 N CA 0.369 53.402 53.050 -0.030 0.000 0.707 464 N CB -1.644 36.840 38.487 -0.004 0.000 1.043 464 N HN 0.387 nan 8.380 nan 0.000 0.553 465 C N 1.715 120.985 119.300 -0.050 0.000 2.285 465 C HA 0.404 4.860 4.460 -0.008 0.000 0.335 465 C C -1.753 173.211 174.990 -0.044 0.000 1.267 465 C CA -1.555 57.440 59.018 -0.039 0.000 1.762 465 C CB -0.129 27.590 27.740 -0.036 0.000 2.365 465 C HN 0.186 nan 8.230 nan 0.000 0.527 466 P HA 0.082 nan 4.420 nan 0.000 0.265 466 P C 0.526 177.799 177.300 -0.045 0.000 1.193 466 P CA 0.523 63.580 63.100 -0.070 0.000 0.765 466 P CB 0.546 32.175 31.700 -0.118 0.000 0.823 467 E N 2.726 122.900 120.200 -0.043 0.000 2.160 467 E HA -0.235 4.110 4.350 -0.008 0.000 0.195 467 E C 1.242 177.853 176.600 0.018 0.000 0.991 467 E CA 1.668 58.080 56.400 0.020 0.000 0.810 467 E CB -0.254 29.448 29.700 0.004 0.000 0.742 467 E HN 0.503 nan 8.360 nan 0.000 0.466 468 E N -0.396 119.738 120.200 -0.110 0.000 2.058 468 E HA -0.201 4.145 4.350 -0.008 0.000 0.194 468 E C 2.006 178.593 176.600 -0.020 0.000 0.997 468 E CA 1.231 57.521 56.400 -0.184 0.000 0.801 468 E CB -0.222 29.074 29.700 -0.673 0.000 0.746 468 E HN 0.234 nan 8.360 nan 0.000 0.450 469 L N 0.169 121.368 121.223 -0.040 0.000 2.093 469 L HA -0.172 4.164 4.340 -0.008 0.000 0.208 469 L C 2.213 179.115 176.870 0.052 0.000 1.085 469 L CA 1.539 56.455 54.840 0.127 0.000 0.755 469 L CB -0.507 41.594 42.059 0.070 0.000 0.904 469 L HN 0.133 nan 8.230 nan 0.000 0.435 470 Y N -0.168 120.089 120.300 -0.072 0.000 2.181 470 Y HA -0.263 4.282 4.550 -0.008 0.000 0.288 470 Y C 2.496 178.326 175.900 -0.117 0.000 1.146 470 Y CA 1.859 59.899 58.100 -0.100 0.000 1.164 470 Y CB -0.169 38.254 38.460 -0.062 0.000 0.982 470 Y HN 0.295 nan 8.280 nan 0.000 0.515 471 Q N -0.420 119.318 119.800 -0.103 0.000 2.167 471 Q HA -0.120 4.216 4.340 -0.008 0.000 0.202 471 Q C 2.345 178.237 176.000 -0.181 0.000 0.970 471 Q CA 1.076 56.780 55.803 -0.165 0.000 0.855 471 Q CB -0.650 28.078 28.738 -0.018 0.000 0.911 471 Q HN 0.515 nan 8.270 nan 0.000 0.438 472 L N 0.123 121.296 121.223 -0.084 0.000 2.056 472 L HA -0.112 4.224 4.340 -0.008 0.000 0.207 472 L C 2.161 178.827 176.870 -0.342 0.000 1.078 472 L CA 1.444 56.228 54.840 -0.093 0.000 0.749 472 L CB -0.402 41.691 42.059 0.057 0.000 0.901 472 L HN 0.156 nan 8.230 nan 0.000 0.433 473 M N -1.108 118.164 119.600 -0.546 0.000 2.082 473 M HA -0.283 4.192 4.480 -0.008 0.000 0.258 473 M C 2.355 177.787 176.300 -1.447 0.000 1.069 473 M CA 1.917 56.529 55.300 -1.147 0.000 1.102 473 M CB -0.477 31.345 32.600 -1.297 0.000 1.336 473 M HN 0.155 nan 8.290 nan 0.000 0.404 474 R N 0.269 120.203 120.500 -0.943 0.000 2.105 474 R HA -0.115 4.220 4.340 -0.008 0.000 0.239 474 R C 2.160 178.252 176.300 -0.347 0.000 1.135 474 R CA 1.263 57.045 56.100 -0.529 0.000 0.967 474 R CB -0.652 29.416 30.300 -0.387 0.000 0.861 474 R HN 0.425 nan 8.270 nan 0.000 0.442 475 L N -0.075 120.956 121.223 -0.319 0.000 2.042 475 L HA -0.256 4.080 4.340 -0.008 0.000 0.210 475 L C 2.572 179.306 176.870 -0.225 0.000 1.076 475 L CA 1.147 55.864 54.840 -0.206 0.000 0.749 475 L CB -0.657 41.312 42.059 -0.150 0.000 0.893 475 L HN 0.341 nan 8.230 nan 0.000 0.432 476 C N -1.062 118.009 119.300 -0.382 0.000 2.419 476 C HA -0.160 4.295 4.460 -0.008 0.000 0.281 476 C C 1.958 176.798 174.990 -0.249 0.000 1.336 476 C CA 0.176 58.983 59.018 -0.352 0.000 1.770 476 C CB -1.024 26.396 27.740 -0.533 0.000 1.929 476 C HN 0.658 nan 8.230 nan 0.000 0.509 477 W N 1.127 122.179 121.300 -0.414 0.000 3.223 477 W HA 0.290 4.945 4.660 -0.007 0.000 0.389 477 W C 0.699 177.138 176.519 -0.133 0.000 1.118 477 W CA -1.110 55.816 57.345 -0.698 0.000 1.902 477 W CB -0.904 27.979 29.460 -0.962 0.000 1.094 477 W HN 0.336 nan 8.180 nan 0.000 0.666 478 K N 1.160 121.652 120.400 0.153 0.000 2.561 478 K HA -0.142 4.174 4.320 -0.008 0.000 0.280 478 K C 1.294 178.069 176.600 0.292 0.000 0.975 478 K CA 0.377 56.768 56.287 0.173 0.000 1.024 478 K CB 1.083 33.629 32.500 0.077 0.000 0.883 478 K HN -0.129 nan 8.250 nan 0.000 0.496 479 E N 3.203 123.533 120.200 0.217 0.000 2.038 479 E HA -0.168 4.177 4.350 -0.008 0.000 0.195 479 E C -0.158 176.524 176.600 0.137 0.000 1.000 479 E CA 1.579 58.092 56.400 0.189 0.000 0.803 479 E CB 0.261 30.032 29.700 0.119 0.000 0.750 479 E HN 0.336 nan 8.360 nan 0.000 0.448 480 R N 0.581 121.140 120.500 0.099 0.000 2.267 480 R HA 0.124 4.460 4.340 -0.008 0.000 0.319 480 R C -1.888 174.457 176.300 0.076 0.000 1.067 480 R CA -1.365 54.777 56.100 0.069 0.000 0.936 480 R CB 0.553 30.878 30.300 0.043 0.000 1.006 480 R HN 0.155 nan 8.270 nan 0.000 0.452 481 P HA -0.275 nan 4.420 nan 0.000 0.216 481 P C 1.072 178.396 177.300 0.040 0.000 1.154 481 P CA 1.360 64.501 63.100 0.069 0.000 0.865 481 P CB 0.164 31.891 31.700 0.046 0.000 0.789 482 E N -0.596 119.618 120.200 0.023 0.000 2.333 482 E HA -0.196 4.149 4.350 -0.008 0.000 0.198 482 E C 0.792 177.383 176.600 -0.015 0.000 1.007 482 E CA 1.230 57.631 56.400 0.001 0.000 0.845 482 E CB -0.961 28.739 29.700 -0.001 0.000 0.766 482 E HN 0.280 nan 8.360 nan 0.000 0.507 483 D N 1.074 121.471 120.400 -0.004 0.000 2.323 483 D HA 0.027 4.662 4.640 -0.008 0.000 0.209 483 D C 0.383 176.653 176.300 -0.051 0.000 0.973 483 D CA 0.249 54.233 54.000 -0.025 0.000 0.874 483 D CB 0.034 40.832 40.800 -0.004 0.000 0.930 483 D HN 0.186 nan 8.370 nan 0.000 0.521 484 R N 1.729 122.211 120.500 -0.030 0.000 2.594 484 R HA 0.216 4.552 4.340 -0.008 0.000 0.272 484 R C -2.075 174.145 176.300 -0.134 0.000 1.074 484 R CA -1.128 54.934 56.100 -0.062 0.000 1.105 484 R CB 0.082 30.382 30.300 0.000 0.000 1.008 484 R HN 0.050 nan 8.270 nan 0.000 0.472 485 P HA -0.001 nan 4.420 nan 0.000 0.274 485 P C -0.309 176.863 177.300 -0.215 0.000 1.256 485 P CA -0.382 62.569 63.100 -0.248 0.000 0.795 485 P CB 0.460 32.014 31.700 -0.244 0.000 1.038 486 T N -2.468 112.001 114.554 -0.143 0.000 2.868 486 T HA 0.186 4.532 4.350 -0.008 0.000 0.292 486 T C 0.992 175.621 174.700 -0.118 0.000 1.028 486 T CA -0.113 61.930 62.100 -0.095 0.000 1.059 486 T CB -0.144 68.730 68.868 0.009 0.000 0.991 486 T HN 0.109 nan 8.240 nan 0.000 0.531 487 F N 0.249 120.172 119.950 -0.045 0.000 2.325 487 F HA 0.099 4.621 4.527 -0.008 0.000 0.299 487 F C 2.295 178.036 175.800 -0.099 0.000 1.090 487 F CA 1.050 58.972 58.000 -0.131 0.000 1.392 487 F CB -0.574 38.325 39.000 -0.168 0.000 1.053 487 F HN 0.706 nan 8.300 nan 0.000 0.521 488 D N -1.015 119.467 120.400 0.136 0.000 2.144 488 D HA -0.276 4.359 4.640 -0.008 0.000 0.199 488 D C 2.143 178.475 176.300 0.053 0.000 0.984 488 D CA 1.183 55.229 54.000 0.077 0.000 0.834 488 D CB -0.274 40.570 40.800 0.073 0.000 0.955 488 D HN 0.347 nan 8.370 nan 0.000 0.465 489 Y N 0.624 120.894 120.300 -0.051 0.000 2.145 489 Y HA -0.115 4.431 4.550 -0.007 0.000 0.286 489 Y C 1.978 177.814 175.900 -0.107 0.000 1.145 489 Y CA 1.459 59.513 58.100 -0.078 0.000 1.148 489 Y CB -0.320 38.086 38.460 -0.090 0.000 0.981 489 Y HN -0.004 nan 8.280 nan 0.000 0.507 490 L N 0.138 121.356 121.223 -0.009 0.000 2.012 490 L HA -0.270 4.065 4.340 -0.008 0.000 0.210 490 L C 2.817 179.588 176.870 -0.165 0.000 1.073 490 L CA 1.879 56.655 54.840 -0.106 0.000 0.748 490 L CB -0.657 41.336 42.059 -0.111 0.000 0.891 490 L HN 0.195 nan 8.230 nan 0.000 0.431 491 R N -0.358 120.076 120.500 -0.109 0.000 2.080 491 R HA -0.218 4.117 4.340 -0.008 0.000 0.236 491 R C 2.534 178.757 176.300 -0.129 0.000 1.137 491 R CA 2.091 58.139 56.100 -0.086 0.000 0.943 491 R CB -0.402 29.873 30.300 -0.042 0.000 0.846 491 R HN 0.210 nan 8.270 nan 0.000 0.431 492 S N -0.364 115.231 115.700 -0.175 0.000 2.359 492 S HA -0.112 4.353 4.470 -0.008 0.000 0.224 492 S C 1.960 176.379 174.600 -0.301 0.000 1.035 492 S CA 1.540 59.619 58.200 -0.201 0.000 1.018 492 S CB -0.189 62.871 63.200 -0.233 0.000 0.876 492 S HN 0.280 nan 8.310 nan 0.000 0.448 493 V N 1.906 121.517 119.914 -0.506 0.000 2.295 493 V HA -0.139 3.976 4.120 -0.008 0.000 0.246 493 V C 2.336 178.011 176.094 -0.698 0.000 1.049 493 V CA 1.792 63.687 62.300 -0.676 0.000 1.024 493 V CB -0.680 30.617 31.823 -0.878 0.000 0.648 493 V HN 0.451 nan 8.190 nan 0.000 0.447 494 L N -0.394 120.545 121.223 -0.473 0.000 2.083 494 L HA -0.185 4.151 4.340 -0.008 0.000 0.209 494 L C 2.547 179.420 176.870 0.005 0.000 1.083 494 L CA 1.546 56.237 54.840 -0.249 0.000 0.752 494 L CB -0.610 41.419 42.059 -0.052 0.000 0.899 494 L HN 0.384 nan 8.230 nan 0.000 0.433 495 E N -0.045 120.161 120.200 0.011 0.000 2.110 495 E HA -0.229 4.117 4.350 -0.008 0.000 0.193 495 E C 1.696 178.375 176.600 0.130 0.000 0.988 495 E CA 1.274 57.770 56.400 0.160 0.000 0.804 495 E CB -0.041 29.720 29.700 0.101 0.000 0.745 495 E HN 0.454 nan 8.360 nan 0.000 0.458 496 D N -0.003 120.411 120.400 0.023 0.000 2.117 496 D HA -0.134 4.502 4.640 -0.008 0.000 0.197 496 D C 1.667 178.103 176.300 0.226 0.000 0.987 496 D CA 0.809 54.846 54.000 0.063 0.000 0.829 496 D CB -0.168 40.639 40.800 0.011 0.000 0.961 496 D HN 0.089 nan 8.370 nan 0.000 0.460 497 F N 0.373 120.347 119.950 0.041 0.000 2.134 497 F HA -0.104 4.418 4.527 -0.008 0.000 0.299 497 F C 2.207 178.071 175.800 0.107 0.000 1.097 497 F CA 0.176 58.209 58.000 0.055 0.000 1.264 497 F CB -1.295 37.739 39.000 0.057 0.000 1.001 497 F HN -0.042 nan 8.300 nan 0.000 0.479 498 F N 1.587 121.653 119.950 0.193 0.000 2.146 498 F HA -0.188 4.335 4.527 -0.008 0.000 0.298 498 F C 2.505 178.348 175.800 0.071 0.000 1.096 498 F CA 2.170 60.233 58.000 0.106 0.000 1.275 498 F CB -1.105 37.941 39.000 0.077 0.000 1.008 498 F HN 0.004 nan 8.300 nan 0.000 0.480 499 T N -1.570 112.799 114.554 -0.308 0.000 2.985 499 T HA 0.161 4.507 4.350 -0.008 0.000 0.266 499 T C 2.084 176.678 174.700 -0.176 0.000 1.076 499 T CA 0.636 62.490 62.100 -0.411 0.000 1.135 499 T CB -0.914 67.773 68.868 -0.302 0.000 0.890 499 T HN 0.272 nan 8.240 nan 0.000 0.480 500 A N 0.855 123.642 122.820 -0.055 0.000 2.119 500 A HA 0.219 4.535 4.320 -0.008 0.000 0.217 500 A C 1.740 179.309 177.584 -0.026 0.000 1.153 500 A CA 1.240 53.264 52.037 -0.021 0.000 0.692 500 A CB -0.632 18.383 19.000 0.026 0.000 0.799 500 A HN 0.537 nan 8.150 nan 0.000 0.458 501 T N -2.393 112.151 114.554 -0.017 0.000 2.780 501 T HA 0.655 5.001 4.350 -0.008 0.000 0.263 501 T C -0.205 174.496 174.700 0.001 0.000 0.993 501 T CA 0.896 63.002 62.100 0.010 0.000 1.010 501 T CB 1.227 70.134 68.868 0.064 0.000 1.642 501 T HN 1.001 nan 8.240 nan 0.000 0.587 502 E N 0.000 120.226 120.200 0.044 0.000 2.725 502 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 502 E CA 0.000 nan 56.400 nan 0.000 0.976 502 E CB 0.000 nan 29.700 nan 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440