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 3ac1_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 0.000 176.441 176.600 -0.265 0.000 0.988 231 K CA 0.000 56.194 56.287 -0.156 0.000 0.838 231 K CB 0.000 32.434 32.500 -0.109 0.000 1.064 232 P HA 0.019 nan 4.420 nan 0.000 0.272 232 P C 0.984 177.827 177.300 -0.761 0.000 1.240 232 P CA -0.435 62.163 63.100 -0.837 0.000 0.791 232 P CB 0.311 30.941 31.700 -1.784 0.000 0.978 233 W N 1.410 122.413 121.300 -0.494 0.000 2.331 233 W HA -0.180 4.764 4.660 0.473 0.000 0.291 233 W C 1.263 177.744 176.519 -0.064 0.000 1.214 233 W CA 0.942 58.193 57.345 -0.157 0.000 1.228 233 W CB -1.599 27.876 29.460 0.025 0.000 1.135 233 W HN 0.517 nan 8.180 nan 0.000 0.537 234 W N 1.397 122.258 121.300 -0.732 0.000 2.800 234 W HA 0.216 5.158 4.660 0.470 0.000 0.249 234 W C 1.356 177.722 176.519 -0.256 0.000 1.294 234 W CA 1.254 58.161 57.345 -0.729 0.000 1.402 234 W CB -1.053 27.752 29.460 -1.091 0.000 1.126 234 W HN -0.070 nan 8.180 nan 0.000 0.652 235 E N 0.131 120.084 120.200 -0.412 0.000 2.490 235 E HA -0.047 4.584 4.350 0.469 0.000 0.209 235 E C -0.085 176.453 176.600 -0.105 0.000 0.971 235 E CA -0.162 56.122 56.400 -0.194 0.000 0.988 235 E CB 0.017 29.572 29.700 -0.242 0.000 1.029 235 E HN -0.030 nan 8.360 nan 0.000 0.496 236 D N 2.596 122.951 120.400 -0.075 0.000 2.382 236 D HA -0.075 4.846 4.640 0.469 0.000 0.259 236 D C 1.283 177.619 176.300 0.061 0.000 1.224 236 D CA 0.162 54.191 54.000 0.047 0.000 0.894 236 D CB 0.801 41.669 40.800 0.114 0.000 1.127 236 D HN 0.069 nan 8.370 nan 0.000 0.487 237 E N 3.766 123.950 120.200 -0.026 0.000 2.267 237 E HA -0.210 4.421 4.350 0.469 0.000 0.197 237 E C 1.347 177.777 176.600 -0.283 0.000 0.998 237 E CA 0.835 57.105 56.400 -0.217 0.000 0.830 237 E CB -0.276 29.165 29.700 -0.433 0.000 0.751 237 E HN 0.682 nan 8.360 nan 0.000 0.491 238 W N 1.615 122.908 121.300 -0.011 0.000 2.737 238 W HA 0.133 5.077 4.660 0.473 0.000 0.262 238 W C 0.629 177.173 176.519 0.042 0.000 1.282 238 W CA -0.192 57.147 57.345 -0.010 0.000 1.386 238 W CB 0.066 29.516 29.460 -0.016 0.000 1.099 238 W HN 0.088 nan 8.180 nan 0.000 0.621 239 E N 1.559 121.918 120.200 0.265 0.000 2.376 239 E HA 0.149 4.780 4.350 0.469 0.000 0.266 239 E C -0.305 176.423 176.600 0.214 0.000 1.009 239 E CA 0.206 56.754 56.400 0.247 0.000 0.902 239 E CB 0.814 30.695 29.700 0.301 0.000 0.972 239 E HN -0.108 nan 8.360 nan 0.000 0.439 240 V N 2.064 122.110 119.914 0.219 0.000 2.914 240 V HA 0.716 5.117 4.120 0.469 0.000 0.314 240 V C -2.495 173.715 176.094 0.194 0.000 1.084 240 V CA -2.691 59.752 62.300 0.239 0.000 0.963 240 V CB 1.579 33.606 31.823 0.340 0.000 1.025 240 V HN 0.605 nan 8.190 nan 0.000 0.432 241 P HA 0.284 nan 4.420 nan 0.000 0.268 241 P C 0.573 177.934 177.300 0.102 0.000 1.204 241 P CA -0.128 63.034 63.100 0.102 0.000 0.768 241 P CB 0.570 32.325 31.700 0.092 0.000 0.842 242 R N 2.248 122.773 120.500 0.042 0.000 2.159 242 R HA -0.213 4.408 4.340 0.469 0.000 0.237 242 R C 1.060 177.400 176.300 0.067 0.000 1.131 242 R CA 1.612 57.745 56.100 0.054 0.000 0.982 242 R CB -0.042 30.229 30.300 -0.049 0.000 0.868 242 R HN 0.438 nan 8.270 nan 0.000 0.453 243 E N -0.666 119.554 120.200 0.033 0.000 2.265 243 E HA -0.128 4.503 4.350 0.469 0.000 0.196 243 E C 1.757 178.355 176.600 -0.003 0.000 0.996 243 E CA 1.729 58.134 56.400 0.009 0.000 0.832 243 E CB -0.158 29.540 29.700 -0.003 0.000 0.756 243 E HN 0.516 nan 8.360 nan 0.000 0.491 244 T N -1.776 112.789 114.554 0.019 0.000 3.051 244 T HA -0.012 4.620 4.350 0.469 0.000 0.269 244 T C 0.643 175.321 174.700 -0.037 0.000 1.127 244 T CA 0.377 62.433 62.100 -0.073 0.000 1.107 244 T CB -0.141 68.701 68.868 -0.043 0.000 0.898 244 T HN -0.048 nan 8.240 nan 0.000 0.517 245 L N 0.829 122.091 121.223 0.065 0.000 2.329 245 L HA 0.583 5.204 4.340 0.469 0.000 0.279 245 L C -0.204 176.677 176.870 0.018 0.000 1.014 245 L CA -1.005 53.882 54.840 0.078 0.000 0.814 245 L CB 2.061 44.205 42.059 0.141 0.000 1.257 245 L HN -0.016 nan 8.230 nan 0.000 0.424 246 K N 3.364 123.768 120.400 0.007 0.000 2.535 246 K HA 0.469 5.070 4.320 0.469 0.000 0.253 246 K C -1.537 175.040 176.600 -0.040 0.000 0.953 246 K CA -0.770 55.508 56.287 -0.015 0.000 0.863 246 K CB 1.191 33.702 32.500 0.017 0.000 1.111 246 K HN 0.331 nan 8.250 nan 0.000 0.431 247 L N 4.917 126.045 121.223 -0.157 0.000 2.313 247 L HA 0.172 4.794 4.340 0.469 0.000 0.282 247 L C 0.757 177.602 176.870 -0.040 0.000 1.092 247 L CA 0.188 54.890 54.840 -0.230 0.000 0.831 247 L CB 1.343 42.939 42.059 -0.771 0.000 1.159 247 L HN 0.558 nan 8.230 nan 0.000 0.442 248 V N 1.276 121.296 119.914 0.177 0.000 2.911 248 V HA 0.221 4.623 4.120 0.469 0.000 0.237 248 V C 0.480 176.776 176.094 0.337 0.000 1.156 248 V CA 0.222 62.653 62.300 0.218 0.000 1.180 248 V CB 0.382 32.303 31.823 0.163 0.000 0.932 248 V HN 0.794 nan 8.190 nan 0.000 0.483 249 E N 0.731 121.135 120.200 0.340 0.000 2.263 249 E HA 0.357 4.989 4.350 0.469 0.000 0.268 249 E C -0.690 175.813 176.600 -0.163 0.000 0.884 249 E CA -0.673 55.795 56.400 0.113 0.000 0.766 249 E CB 1.910 31.627 29.700 0.028 0.000 1.196 249 E HN 0.201 nan 8.360 nan 0.000 0.416 250 R N 4.571 124.634 120.500 -0.727 0.000 2.347 250 R HA 0.181 4.802 4.340 0.469 0.000 0.304 250 R C 0.666 176.641 176.300 -0.541 0.000 1.072 250 R CA 0.167 55.525 56.100 -1.235 0.000 0.980 250 R CB 0.495 29.889 30.300 -1.509 0.000 0.986 250 R HN 0.633 nan 8.270 nan 0.000 0.448 251 L N 2.710 123.689 121.223 -0.406 0.000 2.357 251 L HA 0.368 4.989 4.340 0.469 0.000 0.211 251 L C 1.082 177.858 176.870 -0.157 0.000 1.075 251 L CA 0.320 55.053 54.840 -0.178 0.000 0.830 251 L CB 0.486 42.512 42.059 -0.056 0.000 0.996 251 L HN 0.771 nan 8.230 nan 0.000 0.467 252 G N -0.627 108.055 108.800 -0.196 0.000 2.677 252 G HA2 0.721 4.962 3.960 0.469 0.000 0.291 252 G HA3 0.721 4.962 3.960 0.469 0.000 0.291 252 G C -2.091 172.736 174.900 -0.122 0.000 1.435 252 G CA 0.077 45.104 45.100 -0.122 0.000 0.826 252 G HN 0.039 nan 8.290 nan 0.000 0.491 253 A N -0.857 121.921 122.820 -0.070 0.000 2.540 253 A HA 0.995 5.596 4.320 0.469 0.000 0.297 253 A C -0.059 177.510 177.584 -0.025 0.000 1.056 253 A CA 0.232 52.246 52.037 -0.039 0.000 0.700 253 A CB 1.679 20.645 19.000 -0.055 0.000 1.280 253 A HN 2.235 nan 8.150 nan 0.000 0.398 254 G N -0.683 108.109 108.800 -0.013 0.000 2.749 254 G HA2 0.458 4.700 3.960 0.469 0.000 0.300 254 G HA3 0.458 4.700 3.960 0.469 0.000 0.300 254 G C 0.324 175.154 174.900 -0.118 0.000 1.352 254 G CA 0.312 45.381 45.100 -0.053 0.000 0.789 254 G HN 0.781 nan 8.290 nan 0.000 0.509 255 Q N -1.337 118.287 119.800 -0.292 0.000 2.181 255 Q HA -0.049 4.573 4.340 0.469 0.000 0.205 255 Q C 1.136 176.845 176.000 -0.486 0.000 0.980 255 Q CA 1.754 57.249 55.803 -0.513 0.000 0.862 255 Q CB -0.150 28.041 28.738 -0.913 0.000 0.905 255 Q HN 0.446 nan 8.270 nan 0.000 0.429 256 F N -1.228 118.747 119.950 0.043 0.000 2.678 256 F HA 0.428 5.213 4.527 0.431 0.000 0.305 256 F C 0.953 176.784 175.800 0.051 0.000 1.090 256 F CA 0.441 58.472 58.000 0.052 0.000 1.272 256 F CB 1.169 40.224 39.000 0.091 0.000 1.060 256 F HN 0.130 nan 8.300 nan 0.000 0.576 257 G N -0.116 108.786 108.800 0.171 0.000 2.339 257 G HA2 0.189 4.430 3.960 0.469 0.000 0.275 257 G HA3 0.189 4.430 3.960 0.469 0.000 0.275 257 G C -1.464 173.527 174.900 0.150 0.000 1.323 257 G CA -1.038 44.152 45.100 0.150 0.000 0.927 257 G HN 0.010 nan 8.290 nan 0.000 0.486 258 E N -1.575 118.741 120.200 0.194 0.000 2.359 258 E HA 0.664 5.295 4.350 0.469 0.000 0.266 258 E C -1.225 175.501 176.600 0.211 0.000 0.920 258 E CA -0.982 55.520 56.400 0.171 0.000 0.788 258 E CB 3.075 32.939 29.700 0.275 0.000 1.279 258 E HN 0.382 nan 8.360 nan 0.000 0.438 259 V N 1.584 121.541 119.914 0.071 0.000 2.531 259 V HA 0.387 4.788 4.120 0.469 0.000 0.301 259 V C -1.404 174.676 176.094 -0.024 0.000 1.034 259 V CA -0.774 61.589 62.300 0.106 0.000 0.865 259 V CB 0.876 32.738 31.823 0.065 0.000 0.995 259 V HN 0.597 nan 8.190 nan 0.000 0.424 260 W N 3.955 125.234 121.300 -0.035 0.000 2.761 260 W HA 0.658 5.558 4.660 0.400 0.000 0.340 260 W C 0.042 176.511 176.519 -0.084 0.000 1.072 260 W CA -0.808 56.500 57.345 -0.062 0.000 1.215 260 W CB 1.768 31.161 29.460 -0.111 0.000 1.420 260 W HN 0.314 nan 8.180 nan 0.000 0.519 261 M N 3.009 122.672 119.600 0.104 0.000 2.185 261 M HA 0.565 5.326 4.480 0.469 0.000 0.357 261 M C -0.089 176.122 176.300 -0.147 0.000 1.260 261 M CA 0.660 55.861 55.300 -0.165 0.000 1.124 261 M CB 0.064 32.459 32.600 -0.341 0.000 1.600 261 M HN 0.680 nan 8.290 nan 0.000 0.467 262 G N 3.926 112.531 108.800 -0.326 0.000 2.827 262 G HA2 0.630 4.872 3.960 0.469 0.000 0.296 262 G HA3 0.630 4.872 3.960 0.469 0.000 0.296 262 G C -2.357 172.223 174.900 -0.535 0.000 1.362 262 G CA -0.443 44.488 45.100 -0.283 0.000 0.809 262 G HN 0.628 nan 8.290 nan 0.000 0.522 263 Y N -0.838 119.405 120.300 -0.094 0.000 2.409 263 Y HA 0.523 5.359 4.550 0.477 0.000 0.343 263 Y C -0.936 174.947 175.900 -0.028 0.000 0.973 263 Y CA -0.686 57.370 58.100 -0.073 0.000 1.064 263 Y CB 2.427 40.837 38.460 -0.083 0.000 1.207 263 Y HN 0.598 nan 8.280 nan 0.000 0.452 264 Y N 3.568 123.878 120.300 0.015 0.000 2.328 264 Y HA 0.288 5.118 4.550 0.467 0.000 0.337 264 Y C 0.445 176.393 175.900 0.081 0.000 1.008 264 Y CA -0.946 57.166 58.100 0.020 0.000 1.129 264 Y CB 0.561 38.985 38.460 -0.060 0.000 1.185 264 Y HN 0.855 nan 8.280 nan 0.000 0.476 265 N N 4.610 122.969 118.700 -0.568 0.000 2.727 265 N HA -0.287 4.734 4.740 0.469 0.000 0.249 265 N C 0.903 176.270 175.510 -0.239 0.000 1.048 265 N CA 0.552 53.338 53.050 -0.441 0.000 0.714 265 N CB -0.973 37.207 38.487 -0.512 0.000 0.959 265 N HN 1.242 nan 8.380 nan 0.000 0.544 266 G N -1.005 107.658 108.800 -0.229 0.000 2.458 266 G HA2 -0.392 3.849 3.960 0.469 0.000 0.237 266 G HA3 -0.392 3.849 3.960 0.469 0.000 0.237 266 G C 0.461 175.082 174.900 -0.465 0.000 1.113 266 G CA 0.938 45.784 45.100 -0.424 0.000 0.655 266 G HN 0.672 nan 8.290 nan 0.000 0.513 267 H N -0.160 118.926 119.070 0.027 0.000 2.855 267 H HA 0.336 5.174 4.556 0.469 0.000 0.259 267 H C 0.504 175.984 175.328 0.253 0.000 0.972 267 H CA 0.780 56.872 56.048 0.072 0.000 1.213 267 H CB 0.883 30.675 29.762 0.050 0.000 1.451 267 H HN 0.313 nan 8.280 nan 0.000 0.484 268 T N 1.816 116.607 114.554 0.395 0.000 2.753 268 T HA 0.147 4.778 4.350 0.469 0.000 0.297 268 T C -0.142 174.635 174.700 0.129 0.000 0.981 268 T CA -0.640 61.635 62.100 0.290 0.000 0.956 268 T CB 1.423 70.479 68.868 0.313 0.000 0.936 268 T HN 0.147 nan 8.240 nan 0.000 0.463 269 K N 3.403 123.799 120.400 -0.007 0.000 2.368 269 K HA 0.414 5.015 4.320 0.469 0.000 0.282 269 K C -0.183 176.236 176.600 -0.300 0.000 1.035 269 K CA -0.368 55.675 56.287 -0.407 0.000 0.973 269 K CB 0.263 32.526 32.500 -0.395 0.000 0.957 269 K HN 0.503 nan 8.250 nan 0.000 0.474 270 V N -0.091 119.580 119.914 -0.405 0.000 3.159 270 V HA 0.799 5.200 4.120 0.469 0.000 0.308 270 V C -0.949 175.051 176.094 -0.157 0.000 1.190 270 V CA -1.263 60.882 62.300 -0.258 0.000 1.037 270 V CB 1.576 33.154 31.823 -0.408 0.000 1.060 270 V HN 0.805 nan 8.190 nan 0.000 0.437 271 A N 1.586 124.433 122.820 0.044 0.000 2.301 271 A HA 0.849 5.451 4.320 0.469 0.000 0.312 271 A C -0.533 177.077 177.584 0.044 0.000 1.182 271 A CA -0.631 51.473 52.037 0.112 0.000 0.826 271 A CB 1.211 20.332 19.000 0.202 0.000 1.134 271 A HN 1.385 nan 8.150 nan 0.000 0.501 272 V N 3.004 122.942 119.914 0.041 0.000 2.444 272 V HA 0.375 4.776 4.120 0.469 0.000 0.294 272 V C 0.047 176.182 176.094 0.068 0.000 1.022 272 V CA -0.614 61.674 62.300 -0.020 0.000 0.850 272 V CB 1.468 33.158 31.823 -0.221 0.000 0.992 272 V HN 0.926 nan 8.190 nan 0.000 0.426 273 K N 3.487 123.964 120.400 0.128 0.000 2.213 273 K HA 0.619 5.220 4.320 0.469 0.000 0.270 273 K C -0.023 176.804 176.600 0.378 0.000 1.002 273 K CA -0.233 56.205 56.287 0.252 0.000 0.868 273 K CB 1.213 33.871 32.500 0.264 0.000 1.093 273 K HN 0.826 nan 8.250 nan 0.000 0.454 274 S N 4.003 119.898 115.700 0.325 0.000 2.501 274 S HA 0.400 5.151 4.470 0.469 0.000 0.301 274 S C -0.693 173.952 174.600 0.075 0.000 1.096 274 S CA -1.096 57.291 58.200 0.312 0.000 1.063 274 S CB 1.314 64.689 63.200 0.292 0.000 1.042 274 S HN 0.541 nan 8.310 nan 0.000 0.494 275 L N 2.452 123.471 121.223 -0.340 0.000 2.281 275 L HA 0.459 5.080 4.340 0.469 0.000 0.285 275 L C 0.235 176.982 176.870 -0.205 0.000 1.074 275 L CA -0.197 54.272 54.840 -0.618 0.000 0.817 275 L CB 0.593 41.875 42.059 -1.295 0.000 1.168 275 L HN 0.881 nan 8.230 nan 0.000 0.434 276 K N 4.184 124.542 120.400 -0.069 0.000 2.363 276 K HA 0.102 4.704 4.320 0.469 0.000 0.289 276 K C -0.225 176.360 176.600 -0.026 0.000 1.063 276 K CA -0.186 56.095 56.287 -0.010 0.000 0.967 276 K CB 0.295 32.816 32.500 0.034 0.000 0.987 276 K HN 0.688 nan 8.250 nan 0.000 0.473 277 Q N 2.052 121.830 119.800 -0.037 0.000 2.304 277 Q HA 0.055 4.676 4.340 0.469 0.000 0.301 277 Q C 1.137 177.135 176.000 -0.004 0.000 1.063 277 Q CA 1.852 57.634 55.803 -0.035 0.000 0.947 277 Q CB 0.746 29.463 28.738 -0.035 0.000 1.201 277 Q HN 0.969 nan 8.270 nan 0.000 0.389 278 G N 0.875 109.678 108.800 0.005 0.000 2.284 278 G HA2 -0.375 3.867 3.960 0.469 0.000 0.247 278 G HA3 -0.375 3.867 3.960 0.469 0.000 0.247 278 G C 1.082 176.017 174.900 0.058 0.000 1.012 278 G CA 0.696 45.811 45.100 0.025 0.000 0.618 278 G HN 0.790 nan 8.290 nan 0.000 0.521 279 S N -0.122 115.631 115.700 0.088 0.000 2.428 279 S HA 0.423 5.174 4.470 0.469 0.000 0.230 279 S C 1.056 175.826 174.600 0.282 0.000 1.014 279 S CA 1.653 59.967 58.200 0.189 0.000 0.957 279 S CB -0.289 63.048 63.200 0.227 0.000 0.784 279 S HN 1.820 nan 8.310 nan 0.000 0.499 280 M N -0.983 118.711 119.600 0.157 0.000 2.790 280 M HA 0.501 5.263 4.480 0.469 0.000 0.272 280 M C -0.686 175.638 176.300 0.040 0.000 1.168 280 M CA -0.764 54.581 55.300 0.076 0.000 0.829 280 M CB 1.408 33.984 32.600 -0.040 0.000 1.675 280 M HN -0.093 nan 8.290 nan 0.000 0.505 281 S N 0.812 116.527 115.700 0.026 0.000 2.549 281 S HA 0.326 5.077 4.470 0.469 0.000 0.286 281 S C -1.912 172.723 174.600 0.059 0.000 1.314 281 S CA -0.679 57.541 58.200 0.033 0.000 1.062 281 S CB 0.429 63.645 63.200 0.026 0.000 0.865 281 S HN 0.615 nan 8.310 nan 0.000 0.498 282 P HA -0.038 nan 4.420 nan 0.000 0.218 282 P C 0.903 178.280 177.300 0.128 0.000 1.149 282 P CA 1.024 64.174 63.100 0.083 0.000 0.817 282 P CB 0.032 31.754 31.700 0.036 0.000 0.785 283 D N -0.129 120.318 120.400 0.078 0.000 2.097 283 D HA -0.150 4.771 4.640 0.469 0.000 0.195 283 D C 1.949 178.283 176.300 0.057 0.000 0.989 283 D CA 1.438 55.474 54.000 0.061 0.000 0.827 283 D CB -0.608 40.213 40.800 0.036 0.000 0.966 283 D HN -0.029 nan 8.370 nan 0.000 0.456 284 A N -0.353 122.500 122.820 0.054 0.000 1.883 284 A HA -0.129 4.473 4.320 0.469 0.000 0.217 284 A C 2.208 179.826 177.584 0.056 0.000 1.186 284 A CA 1.415 53.469 52.037 0.029 0.000 0.624 284 A CB -1.308 17.694 19.000 0.003 0.000 0.822 284 A HN 0.449 nan 8.150 nan 0.000 0.444 285 F N 0.469 120.392 119.950 -0.045 0.000 2.095 285 F HA -0.139 4.466 4.527 0.130 0.000 0.298 285 F C 1.867 177.657 175.800 -0.016 0.000 1.104 285 F CA 1.877 59.859 58.000 -0.029 0.000 1.232 285 F CB -0.248 38.752 39.000 -0.000 0.000 0.987 285 F HN 0.128 nan 8.300 nan 0.000 0.475 286 L N -0.269 121.007 121.223 0.087 0.000 2.376 286 L HA -0.089 4.532 4.340 0.469 0.000 0.219 286 L C 2.650 179.463 176.870 -0.094 0.000 1.133 286 L CA 0.651 55.477 54.840 -0.023 0.000 0.816 286 L CB -0.995 41.111 42.059 0.078 0.000 0.933 286 L HN 0.257 nan 8.230 nan 0.000 0.449 287 A N 0.154 122.930 122.820 -0.074 0.000 1.948 287 A HA -0.290 4.311 4.320 0.469 0.000 0.220 287 A C 2.266 179.777 177.584 -0.122 0.000 1.177 287 A CA 2.040 54.028 52.037 -0.081 0.000 0.636 287 A CB -0.448 18.519 19.000 -0.055 0.000 0.815 287 A HN 0.496 nan 8.150 nan 0.000 0.449 288 E N -0.256 119.844 120.200 -0.167 0.000 2.058 288 E HA -0.164 4.468 4.350 0.469 0.000 0.194 288 E C 2.198 178.676 176.600 -0.202 0.000 0.997 288 E CA 1.165 57.462 56.400 -0.172 0.000 0.801 288 E CB -0.286 29.280 29.700 -0.223 0.000 0.746 288 E HN 0.557 nan 8.360 nan 0.000 0.450 289 A N 1.261 123.937 122.820 -0.239 0.000 1.908 289 A HA -0.231 4.371 4.320 0.469 0.000 0.218 289 A C 1.926 179.322 177.584 -0.312 0.000 1.181 289 A CA 1.733 53.612 52.037 -0.264 0.000 0.627 289 A CB -0.656 18.213 19.000 -0.219 0.000 0.818 289 A HN 0.285 nan 8.150 nan 0.000 0.445 290 N N -0.230 118.329 118.700 -0.235 0.000 2.166 290 N HA -0.127 4.894 4.740 0.469 0.000 0.186 290 N C 1.685 177.056 175.510 -0.232 0.000 1.019 290 N CA 1.437 54.352 53.050 -0.225 0.000 0.856 290 N CB -0.541 37.867 38.487 -0.132 0.000 0.993 290 N HN 0.543 nan 8.380 nan 0.000 0.426 291 L N 0.755 121.858 121.223 -0.200 0.000 2.046 291 L HA -0.052 4.570 4.340 0.469 0.000 0.208 291 L C 2.187 178.834 176.870 -0.372 0.000 1.077 291 L CA 1.145 55.860 54.840 -0.207 0.000 0.747 291 L CB -0.168 41.804 42.059 -0.145 0.000 0.896 291 L HN 0.078 nan 8.230 nan 0.000 0.432 292 M N -0.788 118.554 119.600 -0.431 0.000 2.279 292 M HA -0.229 4.533 4.480 0.469 0.000 0.264 292 M C 2.060 178.080 176.300 -0.466 0.000 1.062 292 M CA 1.566 56.539 55.300 -0.544 0.000 1.099 292 M CB -0.302 32.008 32.600 -0.484 0.000 1.394 292 M HN 0.141 nan 8.290 nan 0.000 0.426 293 K N 0.046 120.139 120.400 -0.512 0.000 2.218 293 K HA -0.172 4.429 4.320 0.469 0.000 0.205 293 K C 1.684 178.136 176.600 -0.247 0.000 1.046 293 K CA 0.919 56.883 56.287 -0.538 0.000 0.933 293 K CB -0.085 31.988 32.500 -0.713 0.000 0.728 293 K HN 0.361 nan 8.250 nan 0.000 0.454 294 Q N -0.299 119.360 119.800 -0.235 0.000 2.319 294 Q HA 0.167 4.789 4.340 0.469 0.000 0.202 294 Q C 0.286 176.178 176.000 -0.179 0.000 0.896 294 Q CA 0.439 56.157 55.803 -0.141 0.000 0.942 294 Q CB 0.779 29.465 28.738 -0.085 0.000 1.083 294 Q HN 0.267 nan 8.270 nan 0.000 0.510 295 L N 1.593 122.674 121.223 -0.237 0.000 2.678 295 L HA 0.313 4.934 4.340 0.469 0.000 0.250 295 L C -0.669 176.179 176.870 -0.036 0.000 1.455 295 L CA -0.040 54.716 54.840 -0.139 0.000 0.823 295 L CB 0.858 42.623 42.059 -0.489 0.000 1.107 295 L HN -0.117 nan 8.230 nan 0.000 0.514 296 Q N 1.572 121.399 119.800 0.046 0.000 2.314 296 Q HA 0.472 5.093 4.340 0.469 0.000 0.259 296 Q C -0.866 175.014 176.000 -0.200 0.000 0.951 296 Q CA -0.285 55.484 55.803 -0.056 0.000 0.909 296 Q CB 2.243 30.974 28.738 -0.011 0.000 1.236 296 Q HN 0.280 nan 8.270 nan 0.000 0.444 297 H N 1.333 120.168 119.070 -0.392 0.000 3.068 297 H HA 0.044 4.880 4.556 0.467 0.000 0.342 297 H C -0.028 175.119 175.328 -0.302 0.000 1.284 297 H CA -0.345 55.356 56.048 -0.578 0.000 1.181 297 H CB 1.615 30.673 29.762 -1.174 0.000 1.898 297 H HN 0.576 nan 8.280 nan 0.000 0.540 298 Q N 1.553 121.020 119.800 -0.554 0.000 2.248 298 Q HA -0.071 4.550 4.340 0.469 0.000 0.208 298 Q C 1.323 177.305 176.000 -0.030 0.000 0.984 298 Q CA 1.177 56.834 55.803 -0.244 0.000 0.875 298 Q CB 0.129 28.709 28.738 -0.264 0.000 0.910 298 Q HN 0.453 nan 8.270 nan 0.000 0.433 299 R N -0.191 120.437 120.500 0.214 0.000 2.310 299 R HA 0.141 4.762 4.340 0.469 0.000 0.202 299 R C -0.211 176.153 176.300 0.107 0.000 0.933 299 R CA 0.016 56.209 56.100 0.154 0.000 1.054 299 R CB 0.260 30.657 30.300 0.161 0.000 0.985 299 R HN 0.065 nan 8.270 nan 0.000 0.489 300 L N 0.059 121.351 121.223 0.116 0.000 2.365 300 L HA 0.307 4.929 4.340 0.469 0.000 0.273 300 L C -0.016 176.936 176.870 0.137 0.000 1.000 300 L CA -0.905 54.044 54.840 0.182 0.000 0.819 300 L CB 1.893 44.070 42.059 0.197 0.000 1.284 300 L HN -0.307 nan 8.230 nan 0.000 0.418 301 V N 3.314 123.356 119.914 0.214 0.000 2.557 301 V HA 0.065 4.466 4.120 0.469 0.000 0.301 301 V C 0.721 176.881 176.094 0.110 0.000 1.026 301 V CA -0.006 62.388 62.300 0.157 0.000 1.137 301 V CB 0.251 32.183 31.823 0.181 0.000 0.917 301 V HN 0.675 nan 8.190 nan 0.000 0.484 302 R N 4.295 124.837 120.500 0.070 0.000 2.312 302 R HA 0.424 5.045 4.340 0.469 0.000 0.311 302 R C -0.555 175.785 176.300 0.066 0.000 1.004 302 R CA -0.978 55.144 56.100 0.036 0.000 0.902 302 R CB 1.083 31.409 30.300 0.043 0.000 1.073 302 R HN 0.611 nan 8.270 nan 0.000 0.457 303 L N 4.883 126.107 121.223 0.001 0.000 2.513 303 L HA -0.009 4.612 4.340 0.469 0.000 0.272 303 L C -0.074 176.909 176.870 0.188 0.000 1.187 303 L CA 0.690 55.540 54.840 0.017 0.000 0.895 303 L CB 0.533 42.457 42.059 -0.224 0.000 1.147 303 L HN 0.745 nan 8.230 nan 0.000 0.483 304 Y N 4.971 125.336 120.300 0.107 0.000 2.353 304 Y HA 0.582 5.413 4.550 0.467 0.000 0.294 304 Y C 0.769 176.792 175.900 0.204 0.000 1.135 304 Y CA 0.768 58.934 58.100 0.111 0.000 1.176 304 Y CB 0.423 38.894 38.460 0.017 0.000 1.124 304 Y HN 0.758 nan 8.280 nan 0.000 0.537 305 A N -0.700 122.367 122.820 0.412 0.000 2.544 305 A HA 0.575 5.177 4.320 0.469 0.000 0.291 305 A C -1.804 175.950 177.584 0.284 0.000 1.055 305 A CA -0.144 52.122 52.037 0.381 0.000 0.651 305 A CB 0.347 19.530 19.000 0.305 0.000 1.296 305 A HN 0.392 nan 8.150 nan 0.000 0.431 306 V N -2.097 117.978 119.914 0.269 0.000 2.962 306 V HA 0.928 5.330 4.120 0.469 0.000 0.313 306 V C -0.897 175.322 176.094 0.208 0.000 1.099 306 V CA -0.853 61.578 62.300 0.218 0.000 0.971 306 V CB 1.602 33.520 31.823 0.158 0.000 1.028 306 V HN 1.143 nan 8.190 nan 0.000 0.430 307 V N 2.612 122.636 119.914 0.183 0.000 2.376 307 V HA 0.447 4.848 4.120 0.469 0.000 0.287 307 V C 0.967 177.064 176.094 0.006 0.000 1.015 307 V CA 0.462 62.800 62.300 0.063 0.000 0.834 307 V CB 1.430 33.236 31.823 -0.027 0.000 1.001 307 V HN 1.143 nan 8.190 nan 0.000 0.428 308 T N 0.416 114.956 114.554 -0.023 0.000 3.186 308 T HA 0.194 4.825 4.350 0.469 0.000 0.257 308 T C 0.264 174.900 174.700 -0.107 0.000 1.029 308 T CA -0.098 61.991 62.100 -0.017 0.000 0.916 308 T CB 0.041 68.936 68.868 0.046 0.000 1.041 308 T HN 0.618 nan 8.240 nan 0.000 0.562 309 Q N 1.220 120.908 119.800 -0.186 0.000 2.245 309 Q HA 0.316 4.937 4.340 0.469 0.000 0.256 309 Q C -0.769 175.112 176.000 -0.197 0.000 0.942 309 Q CA -0.674 55.008 55.803 -0.202 0.000 0.896 309 Q CB 1.098 29.682 28.738 -0.258 0.000 1.272 309 Q HN 0.397 nan 8.270 nan 0.000 0.442 310 E N 3.949 124.055 120.200 -0.158 0.000 2.376 310 E HA 0.120 4.751 4.350 0.469 0.000 0.266 310 E C -2.072 174.415 176.600 -0.188 0.000 1.009 310 E CA -1.577 54.728 56.400 -0.158 0.000 0.902 310 E CB 0.332 29.968 29.700 -0.107 0.000 0.972 310 E HN 0.489 nan 8.360 nan 0.000 0.439 311 P HA 0.125 nan 4.420 nan 0.000 0.276 311 P C -0.291 176.808 177.300 -0.335 0.000 1.243 311 P CA 0.033 63.004 63.100 -0.215 0.000 0.768 311 P CB 0.412 32.042 31.700 -0.117 0.000 0.856 312 I N 4.094 124.537 120.570 -0.212 0.000 2.618 312 I HA 0.014 4.465 4.170 0.469 0.000 0.284 312 I C 0.239 176.439 176.117 0.139 0.000 1.146 312 I CA 0.228 61.469 61.300 -0.100 0.000 1.425 312 I CB -0.126 37.852 38.000 -0.037 0.000 1.383 312 I HN 0.276 nan 8.210 nan 0.000 0.562 313 Y N 6.115 126.510 120.300 0.157 0.000 2.429 313 Y HA 0.570 5.394 4.550 0.457 0.000 0.342 313 Y C 0.125 176.195 175.900 0.284 0.000 1.004 313 Y CA -1.493 56.743 58.100 0.227 0.000 1.075 313 Y CB 1.377 39.913 38.460 0.127 0.000 1.214 313 Y HN 0.300 nan 8.280 nan 0.000 0.455 314 I N 4.813 125.647 120.570 0.440 0.000 2.362 314 I HA 0.362 4.813 4.170 0.469 0.000 0.289 314 I C -0.939 175.278 176.117 0.166 0.000 0.994 314 I CA -0.610 60.809 61.300 0.199 0.000 1.158 314 I CB 1.135 39.128 38.000 -0.011 0.000 1.315 314 I HN 0.345 nan 8.210 nan 0.000 0.451 315 I N 5.930 126.599 120.570 0.165 0.000 2.377 315 I HA 0.438 4.889 4.170 0.469 0.000 0.293 315 I C 0.419 176.633 176.117 0.162 0.000 0.987 315 I CA -0.022 61.361 61.300 0.139 0.000 1.185 315 I CB 1.941 40.035 38.000 0.157 0.000 1.341 315 I HN 0.577 nan 8.210 nan 0.000 0.455 316 T N 0.609 115.235 114.554 0.121 0.000 2.887 316 T HA 0.478 5.110 4.350 0.469 0.000 0.292 316 T C -0.380 174.405 174.700 0.143 0.000 1.087 316 T CA -1.010 61.179 62.100 0.149 0.000 1.009 316 T CB 1.328 70.263 68.868 0.112 0.000 1.203 316 T HN 0.588 nan 8.240 nan 0.000 0.518 317 E N 0.518 120.820 120.200 0.171 0.000 2.652 317 E HA -0.024 4.607 4.350 0.469 0.000 0.255 317 E C -1.187 175.490 176.600 0.127 0.000 0.952 317 E CA -0.212 56.279 56.400 0.153 0.000 0.947 317 E CB 0.143 29.915 29.700 0.119 0.000 0.912 317 E HN 0.578 nan 8.360 nan 0.000 0.489 318 Y N 5.601 125.892 120.300 -0.015 0.000 2.335 318 Y HA 0.151 4.974 4.550 0.455 0.000 0.331 318 Y C -0.413 175.472 175.900 -0.026 0.000 1.094 318 Y CA -0.478 57.599 58.100 -0.037 0.000 1.253 318 Y CB 0.654 39.067 38.460 -0.078 0.000 1.203 318 Y HN 0.443 nan 8.280 nan 0.000 0.508 319 M N 5.932 125.159 119.600 -0.622 0.000 2.072 319 M HA 0.151 4.912 4.480 0.469 0.000 0.331 319 M C 0.742 176.611 176.300 -0.717 0.000 1.004 319 M CA -0.385 54.626 55.300 -0.482 0.000 0.952 319 M CB 1.164 33.594 32.600 -0.284 0.000 1.511 319 M HN 0.804 nan 8.290 nan 0.000 0.422 320 E N 2.288 122.199 120.200 -0.481 0.000 2.268 320 E HA -0.064 4.567 4.350 0.469 0.000 0.195 320 E C 0.765 177.234 176.600 -0.218 0.000 0.995 320 E CA 1.215 57.419 56.400 -0.327 0.000 0.836 320 E CB 0.398 30.062 29.700 -0.060 0.000 0.763 320 E HN 0.525 nan 8.360 nan 0.000 0.491 321 N N -0.119 118.427 118.700 -0.256 0.000 2.214 321 N HA 0.145 5.166 4.740 0.469 0.000 0.214 321 N C 0.254 175.682 175.510 -0.136 0.000 1.132 321 N CA 0.704 53.633 53.050 -0.202 0.000 0.856 321 N CB 0.985 39.176 38.487 -0.492 0.000 1.020 321 N HN 0.244 nan 8.380 nan 0.000 0.509 322 G N 1.070 109.761 108.800 -0.181 0.000 2.569 322 G HA2 -0.303 3.939 3.960 0.469 0.000 0.259 322 G HA3 -0.303 3.939 3.960 0.469 0.000 0.259 322 G C -0.081 174.776 174.900 -0.072 0.000 1.263 322 G CA 0.061 45.095 45.100 -0.111 0.000 0.928 322 G HN 0.466 nan 8.290 nan 0.000 0.572 323 S N -0.413 115.276 115.700 -0.018 0.000 2.580 323 S HA 0.472 5.223 4.470 0.469 0.000 0.274 323 S C 1.473 176.106 174.600 0.053 0.000 1.329 323 S CA 0.331 58.528 58.200 -0.005 0.000 1.036 323 S CB 1.654 64.850 63.200 -0.005 0.000 0.919 323 S HN 1.849 nan 8.310 nan 0.000 0.515 324 L N 4.242 125.490 121.223 0.042 0.000 2.046 324 L HA -0.019 4.603 4.340 0.469 0.000 0.208 324 L C 2.470 179.412 176.870 0.119 0.000 1.077 324 L CA 1.739 56.640 54.840 0.101 0.000 0.747 324 L CB -0.940 41.151 42.059 0.053 0.000 0.896 324 L HN 0.753 nan 8.230 nan 0.000 0.432 325 V N -0.147 119.810 119.914 0.073 0.000 2.392 325 V HA -0.314 4.087 4.120 0.469 0.000 0.249 325 V C 2.121 178.260 176.094 0.076 0.000 1.059 325 V CA 2.401 64.744 62.300 0.072 0.000 1.051 325 V CB -0.483 31.375 31.823 0.058 0.000 0.658 325 V HN 0.577 nan 8.190 nan 0.000 0.455 326 D N -0.965 119.483 120.400 0.080 0.000 2.137 326 D HA -0.125 4.796 4.640 0.469 0.000 0.202 326 D C 1.859 178.220 176.300 0.103 0.000 0.970 326 D CA 1.260 55.305 54.000 0.076 0.000 0.837 326 D CB -0.357 40.483 40.800 0.066 0.000 0.981 326 D HN 0.521 nan 8.370 nan 0.000 0.475 327 F N 1.773 121.726 119.950 0.006 0.000 2.126 327 F HA -0.111 4.697 4.527 0.468 0.000 0.299 327 F C 2.030 177.854 175.800 0.041 0.000 1.096 327 F CA 1.041 59.048 58.000 0.012 0.000 1.255 327 F CB -0.343 38.655 39.000 -0.004 0.000 0.997 327 F HN -0.132 nan 8.300 nan 0.000 0.479 328 L N -0.155 121.040 121.223 -0.047 0.000 2.456 328 L HA -0.151 4.470 4.340 0.469 0.000 0.224 328 L C 1.850 178.714 176.870 -0.011 0.000 1.148 328 L CA 1.062 55.871 54.840 -0.053 0.000 0.825 328 L CB -0.503 41.583 42.059 0.045 0.000 0.937 328 L HN 0.117 nan 8.230 nan 0.000 0.450 329 K N -0.772 119.593 120.400 -0.058 0.000 2.367 329 K HA 0.047 4.648 4.320 0.469 0.000 0.194 329 K C 0.962 177.497 176.600 -0.110 0.000 1.027 329 K CA 0.146 56.401 56.287 -0.053 0.000 1.075 329 K CB 0.221 32.714 32.500 -0.012 0.000 0.845 329 K HN 0.316 nan 8.250 nan 0.000 0.529 330 T N -1.266 113.174 114.554 -0.190 0.000 2.849 330 T HA 0.141 4.772 4.350 0.469 0.000 0.284 330 T C -2.033 172.552 174.700 -0.193 0.000 1.004 330 T CA -1.710 60.287 62.100 -0.171 0.000 1.021 330 T CB 1.155 69.917 68.868 -0.176 0.000 1.013 330 T HN -0.267 nan 8.240 nan 0.000 0.527 331 P HA -0.079 nan 4.420 nan 0.000 0.216 331 P C 1.751 178.978 177.300 -0.122 0.000 1.150 331 P CA 1.065 64.104 63.100 -0.102 0.000 0.843 331 P CB -0.095 31.573 31.700 -0.053 0.000 0.787 332 S N -0.768 114.847 115.700 -0.141 0.000 2.368 332 S HA -0.075 4.676 4.470 0.469 0.000 0.224 332 S C 2.205 176.646 174.600 -0.265 0.000 1.029 332 S CA 1.529 59.660 58.200 -0.114 0.000 0.988 332 S CB -1.420 61.806 63.200 0.044 0.000 0.838 332 S HN 0.273 nan 8.310 nan 0.000 0.462 333 G N 1.552 109.961 108.800 -0.652 0.000 2.408 333 G HA2 -0.094 4.147 3.960 0.469 0.000 0.217 333 G HA3 -0.094 4.147 3.960 0.469 0.000 0.217 333 G C 1.331 176.145 174.900 -0.144 0.000 1.150 333 G CA 0.439 45.146 45.100 -0.656 0.000 0.776 333 G HN 0.471 nan 8.290 nan 0.000 0.542 334 I N 0.308 120.764 120.570 -0.191 0.000 2.286 334 I HA -0.146 4.305 4.170 0.469 0.000 0.248 334 I C 2.515 178.539 176.117 -0.155 0.000 1.115 334 I CA 1.123 62.272 61.300 -0.253 0.000 1.392 334 I CB -0.061 37.800 38.000 -0.233 0.000 1.065 334 I HN 0.119 nan 8.210 nan 0.000 0.418 335 K N 0.672 121.026 120.400 -0.078 0.000 2.486 335 K HA 0.086 4.687 4.320 0.469 0.000 0.194 335 K C 0.454 177.075 176.600 0.036 0.000 1.033 335 K CA 0.221 56.493 56.287 -0.024 0.000 1.004 335 K CB -0.016 32.475 32.500 -0.014 0.000 0.798 335 K HN 0.293 nan 8.250 nan 0.000 0.495 336 L N 2.444 123.718 121.223 0.086 0.000 2.453 336 L HA 0.003 4.624 4.340 0.469 0.000 0.272 336 L C 1.054 177.995 176.870 0.119 0.000 1.182 336 L CA -0.185 54.725 54.840 0.117 0.000 0.858 336 L CB 0.151 42.296 42.059 0.142 0.000 1.120 336 L HN 0.198 nan 8.230 nan 0.000 0.474 337 T N -0.695 113.915 114.554 0.093 0.000 2.788 337 T HA 0.116 4.748 4.350 0.469 0.000 0.287 337 T C 1.059 175.811 174.700 0.086 0.000 1.007 337 T CA -0.673 61.477 62.100 0.084 0.000 1.005 337 T CB 1.258 70.173 68.868 0.078 0.000 1.012 337 T HN 0.490 nan 8.240 nan 0.000 0.530 338 I N 1.190 121.805 120.570 0.075 0.000 2.361 338 I HA -0.140 4.311 4.170 0.469 0.000 0.251 338 I C 2.322 178.494 176.117 0.091 0.000 1.133 338 I CA 1.338 62.677 61.300 0.065 0.000 1.413 338 I CB -0.846 37.182 38.000 0.046 0.000 1.073 338 I HN 0.849 nan 8.210 nan 0.000 0.424 339 N N 0.625 119.398 118.700 0.121 0.000 2.069 339 N HA -0.307 4.714 4.740 0.469 0.000 0.191 339 N C 1.992 177.620 175.510 0.197 0.000 1.031 339 N CA 1.715 54.891 53.050 0.209 0.000 0.852 339 N CB -0.087 38.525 38.487 0.209 0.000 1.018 339 N HN 0.243 nan 8.380 nan 0.000 0.423 340 K N 1.124 121.595 120.400 0.117 0.000 2.155 340 K HA 0.062 4.663 4.320 0.469 0.000 0.203 340 K C 2.161 178.754 176.600 -0.012 0.000 1.052 340 K CA 0.683 56.994 56.287 0.039 0.000 0.948 340 K CB -0.272 32.269 32.500 0.068 0.000 0.728 340 K HN 0.232 nan 8.250 nan 0.000 0.448 341 L N 0.155 121.387 121.223 0.015 0.000 2.093 341 L HA -0.116 4.505 4.340 0.469 0.000 0.208 341 L C 2.193 179.054 176.870 -0.016 0.000 1.085 341 L CA 0.934 55.764 54.840 -0.016 0.000 0.755 341 L CB -0.396 41.639 42.059 -0.041 0.000 0.904 341 L HN 0.146 nan 8.230 nan 0.000 0.435 342 L N -0.403 120.834 121.223 0.024 0.000 2.109 342 L HA -0.201 4.421 4.340 0.469 0.000 0.207 342 L C 2.345 179.179 176.870 -0.060 0.000 1.086 342 L CA 1.064 55.943 54.840 0.065 0.000 0.760 342 L CB -0.542 41.635 42.059 0.196 0.000 0.910 342 L HN 0.287 nan 8.230 nan 0.000 0.437 343 D N 0.611 120.845 120.400 -0.278 0.000 2.106 343 D HA -0.250 4.671 4.640 0.469 0.000 0.191 343 D C 2.243 178.362 176.300 -0.302 0.000 0.997 343 D CA 1.875 55.474 54.000 -0.669 0.000 0.834 343 D CB -0.052 40.183 40.800 -0.941 0.000 0.956 343 D HN 0.172 nan 8.370 nan 0.000 0.448 344 M N 0.069 119.567 119.600 -0.170 0.000 2.159 344 M HA -0.103 4.658 4.480 0.469 0.000 0.263 344 M C 2.416 178.704 176.300 -0.021 0.000 1.063 344 M CA 1.599 56.849 55.300 -0.083 0.000 1.110 344 M CB -0.299 32.275 32.600 -0.043 0.000 1.374 344 M HN 0.113 nan 8.290 nan 0.000 0.411 345 A N 0.613 123.436 122.820 0.006 0.000 1.908 345 A HA -0.100 4.502 4.320 0.469 0.000 0.218 345 A C 2.414 180.103 177.584 0.175 0.000 1.181 345 A CA 2.071 54.173 52.037 0.109 0.000 0.627 345 A CB -1.002 18.047 19.000 0.082 0.000 0.818 345 A HN 0.505 nan 8.150 nan 0.000 0.445 346 A N -0.732 122.121 122.820 0.056 0.000 1.902 346 A HA -0.214 4.387 4.320 0.469 0.000 0.217 346 A C 2.105 179.688 177.584 -0.001 0.000 1.181 346 A CA 1.633 53.683 52.037 0.021 0.000 0.623 346 A CB -0.608 18.378 19.000 -0.023 0.000 0.818 346 A HN 0.669 nan 8.150 nan 0.000 0.443 347 Q N -0.507 119.276 119.800 -0.029 0.000 2.135 347 Q HA -0.160 4.461 4.340 0.469 0.000 0.204 347 Q C 2.023 178.019 176.000 -0.006 0.000 0.981 347 Q CA 1.649 57.438 55.803 -0.024 0.000 0.856 347 Q CB -0.388 28.323 28.738 -0.045 0.000 0.902 347 Q HN 0.766 nan 8.270 nan 0.000 0.425 348 I N 0.529 121.123 120.570 0.039 0.000 2.202 348 I HA -0.242 4.210 4.170 0.469 0.000 0.242 348 I C 2.461 178.552 176.117 -0.044 0.000 1.091 348 I CA 0.891 62.226 61.300 0.058 0.000 1.368 348 I CB -0.456 37.667 38.000 0.205 0.000 1.058 348 I HN 0.139 nan 8.210 nan 0.000 0.410 349 A N 0.317 123.104 122.820 -0.055 0.000 1.940 349 A HA -0.285 4.317 4.320 0.469 0.000 0.219 349 A C 2.316 179.791 177.584 -0.182 0.000 1.176 349 A CA 2.076 53.947 52.037 -0.278 0.000 0.631 349 A CB -0.678 18.175 19.000 -0.245 0.000 0.814 349 A HN 0.542 nan 8.150 nan 0.000 0.446 350 E N -0.563 119.579 120.200 -0.096 0.000 2.072 350 E HA -0.100 4.531 4.350 0.469 0.000 0.191 350 E C 2.088 178.615 176.600 -0.122 0.000 0.985 350 E CA 1.029 57.389 56.400 -0.067 0.000 0.801 350 E CB -0.441 29.253 29.700 -0.010 0.000 0.750 350 E HN 0.496 nan 8.360 nan 0.000 0.452 351 G N 0.971 109.696 108.800 -0.126 0.000 2.418 351 G HA2 -0.231 4.010 3.960 0.469 0.000 0.217 351 G HA3 -0.231 4.010 3.960 0.469 0.000 0.217 351 G C 1.515 176.302 174.900 -0.188 0.000 1.158 351 G CA 0.831 45.844 45.100 -0.144 0.000 0.771 351 G HN 0.177 nan 8.290 nan 0.000 0.545 352 M N 1.226 120.606 119.600 -0.367 0.000 2.213 352 M HA 0.085 4.846 4.480 0.469 0.000 0.263 352 M C 2.929 178.919 176.300 -0.517 0.000 1.062 352 M CA 0.980 55.858 55.300 -0.703 0.000 1.105 352 M CB -1.152 30.455 32.600 -1.656 0.000 1.385 352 M HN 0.325 nan 8.290 nan 0.000 0.417 353 A N -0.431 122.236 122.820 -0.254 0.000 1.930 353 A HA -0.186 4.415 4.320 0.469 0.000 0.217 353 A C 2.095 179.662 177.584 -0.029 0.000 1.175 353 A CA 1.176 53.192 52.037 -0.036 0.000 0.627 353 A CB -0.975 18.036 19.000 0.018 0.000 0.815 353 A HN 0.431 nan 8.150 nan 0.000 0.443 354 F N 0.757 120.567 119.950 -0.234 0.000 2.102 354 F HA -0.149 4.658 4.527 0.466 0.000 0.298 354 F C 1.929 177.654 175.800 -0.125 0.000 1.105 354 F CA 1.643 59.500 58.000 -0.239 0.000 1.239 354 F CB -0.301 38.370 39.000 -0.548 0.000 0.991 354 F HN 0.180 nan 8.300 nan 0.000 0.474 355 I N 0.532 120.987 120.570 -0.191 0.000 2.151 355 I HA -0.345 4.106 4.170 0.469 0.000 0.243 355 I C 2.567 178.621 176.117 -0.105 0.000 1.080 355 I CA 2.059 63.257 61.300 -0.171 0.000 1.339 355 I CB -0.724 37.266 38.000 -0.016 0.000 1.039 355 I HN 0.319 nan 8.210 nan 0.000 0.409 356 E N 1.213 121.380 120.200 -0.056 0.000 2.058 356 E HA -0.329 4.302 4.350 0.469 0.000 0.194 356 E C 2.145 178.731 176.600 -0.023 0.000 0.997 356 E CA 1.833 58.254 56.400 0.034 0.000 0.801 356 E CB -0.180 29.607 29.700 0.145 0.000 0.746 356 E HN 0.508 nan 8.360 nan 0.000 0.450 357 E N -0.162 119.988 120.200 -0.083 0.000 2.153 357 E HA -0.194 4.437 4.350 0.469 0.000 0.194 357 E C 1.687 178.206 176.600 -0.135 0.000 0.988 357 E CA 0.687 57.033 56.400 -0.090 0.000 0.811 357 E CB 0.116 29.771 29.700 -0.075 0.000 0.746 357 E HN 0.099 nan 8.360 nan 0.000 0.466 358 R N 0.627 120.982 120.500 -0.243 0.000 2.313 358 R HA 0.055 4.676 4.340 0.469 0.000 0.199 358 R C 0.232 176.535 176.300 0.005 0.000 0.958 358 R CA 0.189 56.196 56.100 -0.154 0.000 1.047 358 R CB -0.601 29.510 30.300 -0.315 0.000 0.955 358 R HN 0.228 nan 8.270 nan 0.000 0.481 359 N N -0.789 117.893 118.700 -0.031 0.000 2.818 359 N HA -0.201 4.820 4.740 0.469 0.000 0.250 359 N C -1.067 174.338 175.510 -0.174 0.000 1.108 359 N CA 0.799 53.795 53.050 -0.089 0.000 0.745 359 N CB -1.645 36.757 38.487 -0.142 0.000 1.104 359 N HN 0.260 nan 8.380 nan 0.000 0.557 360 Y N 0.330 120.582 120.300 -0.080 0.000 2.519 360 Y HA 0.724 5.557 4.550 0.470 0.000 0.324 360 Y C 1.322 177.225 175.900 0.006 0.000 1.214 360 Y CA -0.837 57.236 58.100 -0.044 0.000 1.260 360 Y CB 1.087 39.513 38.460 -0.057 0.000 1.311 360 Y HN 0.075 nan 8.280 nan 0.000 0.505 361 I N -2.120 118.572 120.570 0.202 0.000 2.934 361 I HA 0.414 4.865 4.170 0.469 0.000 0.306 361 I C 0.063 176.289 176.117 0.182 0.000 1.110 361 I CA -0.817 60.590 61.300 0.179 0.000 1.019 361 I CB 2.447 40.530 38.000 0.137 0.000 1.227 361 I HN 0.642 nan 8.210 nan 0.000 0.434 362 H N 3.438 122.562 119.070 0.090 0.000 2.406 362 H HA 0.275 5.112 4.556 0.468 0.000 0.304 362 H C 0.728 176.046 175.328 -0.016 0.000 1.042 362 H CA 1.296 57.371 56.048 0.045 0.000 1.360 362 H CB 0.625 30.391 29.762 0.006 0.000 1.448 362 H HN 0.801 nan 8.280 nan 0.000 0.553 363 R N -0.429 120.182 120.500 0.186 0.000 3.922 363 R HA -0.167 4.454 4.340 0.469 0.000 0.447 363 R C -0.509 175.886 176.300 0.158 0.000 1.035 363 R CA 1.265 57.392 56.100 0.045 0.000 1.289 363 R CB -1.510 28.530 30.300 -0.432 0.000 1.906 363 R HN 0.300 nan 8.270 nan 0.000 0.540 364 D N 0.369 120.983 120.400 0.356 0.000 2.908 364 D HA 0.143 5.064 4.640 0.469 0.000 0.361 364 D C -1.082 175.325 176.300 0.178 0.000 1.416 364 D CA -0.401 53.748 54.000 0.249 0.000 0.796 364 D CB 0.353 41.238 40.800 0.143 0.000 1.185 364 D HN 0.015 nan 8.370 nan 0.000 0.451 365 L N 2.631 123.929 121.223 0.124 0.000 2.369 365 L HA 0.435 5.056 4.340 0.469 0.000 0.279 365 L C -0.040 176.878 176.870 0.079 0.000 1.108 365 L CA 0.541 55.348 54.840 -0.055 0.000 0.852 365 L CB -0.255 41.839 42.059 0.059 0.000 1.169 365 L HN 0.260 nan 8.230 nan 0.000 0.452 366 R N 3.573 124.059 120.500 -0.023 0.000 2.728 366 R HA 0.610 5.231 4.340 0.469 0.000 0.274 366 R C -0.220 176.062 176.300 -0.029 0.000 1.032 366 R CA -0.333 55.757 56.100 -0.016 0.000 0.866 366 R CB 0.354 30.358 30.300 -0.492 0.000 1.263 366 R HN 0.314 nan 8.270 nan 0.000 0.475 367 A N 0.918 123.768 122.820 0.050 0.000 2.067 367 A HA 0.025 4.626 4.320 0.469 0.000 0.219 367 A C 2.085 179.660 177.584 -0.015 0.000 1.158 367 A CA 1.674 53.731 52.037 0.033 0.000 0.661 367 A CB -0.687 18.362 19.000 0.082 0.000 0.801 367 A HN 0.837 nan 8.150 nan 0.000 0.452 368 A N 0.211 122.993 122.820 -0.065 0.000 2.019 368 A HA -0.137 4.464 4.320 0.469 0.000 0.219 368 A C 1.443 178.981 177.584 -0.076 0.000 1.164 368 A CA 1.540 53.532 52.037 -0.076 0.000 0.644 368 A CB -0.343 18.581 19.000 -0.128 0.000 0.805 368 A HN 0.502 nan 8.150 nan 0.000 0.449 369 N N -0.268 118.375 118.700 -0.096 0.000 2.238 369 N HA 0.203 5.225 4.740 0.469 0.000 0.222 369 N C -0.608 174.829 175.510 -0.121 0.000 1.133 369 N CA 0.094 53.082 53.050 -0.104 0.000 0.854 369 N CB 0.605 39.033 38.487 -0.098 0.000 1.041 369 N HN 0.247 nan 8.380 nan 0.000 0.510 370 I N 1.491 122.011 120.570 -0.084 0.000 2.412 370 I HA 0.382 4.833 4.170 0.469 0.000 0.296 370 I C 0.268 176.348 176.117 -0.062 0.000 0.987 370 I CA -0.651 60.605 61.300 -0.072 0.000 1.180 370 I CB 1.499 39.474 38.000 -0.041 0.000 1.340 370 I HN -0.209 nan 8.210 nan 0.000 0.455 371 L N 5.590 126.769 121.223 -0.073 0.000 2.330 371 L HA 0.712 5.333 4.340 0.469 0.000 0.271 371 L C -0.524 176.271 176.870 -0.126 0.000 1.013 371 L CA -1.059 53.724 54.840 -0.096 0.000 0.816 371 L CB 2.267 44.266 42.059 -0.101 0.000 1.287 371 L HN 0.172 nan 8.230 nan 0.000 0.435 372 V N 0.306 120.107 119.914 -0.188 0.000 2.604 372 V HA 0.410 4.812 4.120 0.469 0.000 0.305 372 V C 0.141 176.060 176.094 -0.292 0.000 1.043 372 V CA -0.589 61.547 62.300 -0.274 0.000 0.888 372 V CB 1.912 33.455 31.823 -0.466 0.000 0.995 372 V HN 0.939 nan 8.190 nan 0.000 0.429 373 S N 1.811 117.364 115.700 -0.246 0.000 2.681 373 S HA 0.212 4.963 4.470 0.469 0.000 0.270 373 S C 0.963 175.440 174.600 -0.204 0.000 1.209 373 S CA 0.027 58.111 58.200 -0.193 0.000 0.988 373 S CB 1.117 64.243 63.200 -0.122 0.000 1.006 373 S HN 0.868 nan 8.310 nan 0.000 0.558 374 D N 0.061 120.385 120.400 -0.127 0.000 2.309 374 D HA -0.139 4.783 4.640 0.469 0.000 0.212 374 D C 1.420 177.679 176.300 -0.070 0.000 0.968 374 D CA 1.528 55.477 54.000 -0.084 0.000 0.882 374 D CB -0.969 39.819 40.800 -0.021 0.000 0.918 374 D HN 0.691 nan 8.370 nan 0.000 0.503 375 T N -1.945 112.565 114.554 -0.073 0.000 3.163 375 T HA 0.295 4.927 4.350 0.469 0.000 0.252 375 T C 1.229 175.888 174.700 -0.068 0.000 1.056 375 T CA -0.473 61.598 62.100 -0.049 0.000 0.947 375 T CB -0.643 68.207 68.868 -0.030 0.000 1.016 375 T HN 0.254 nan 8.240 nan 0.000 0.554 376 L N 1.176 122.319 121.223 -0.133 0.000 3.608 376 L HA -0.176 4.445 4.340 0.469 0.000 0.422 376 L C 0.302 177.098 176.870 -0.123 0.000 1.260 376 L CA 0.309 55.050 54.840 -0.165 0.000 0.889 376 L CB -2.930 39.089 42.059 -0.068 0.000 1.821 376 L HN 0.691 nan 8.230 nan 0.000 0.884 377 S N -2.027 113.599 115.700 -0.122 0.000 2.638 377 S HA 0.772 5.523 4.470 0.469 0.000 0.298 377 S C -0.104 174.430 174.600 -0.110 0.000 1.111 377 S CA -0.794 57.348 58.200 -0.097 0.000 1.027 377 S CB 2.630 65.788 63.200 -0.070 0.000 1.064 377 S HN 0.254 nan 8.310 nan 0.000 0.525 378 C N 1.343 120.594 119.300 -0.081 0.000 2.493 378 C HA 0.757 5.498 4.460 0.469 0.000 0.326 378 C C -0.035 174.928 174.990 -0.044 0.000 1.200 378 C CA -0.737 58.238 59.018 -0.071 0.000 1.739 378 C CB 1.041 28.751 27.740 -0.050 0.000 2.300 378 C HN 0.912 nan 8.230 nan 0.000 0.500 379 K N 2.091 122.467 120.400 -0.040 0.000 2.469 379 K HA 0.563 5.164 4.320 0.469 0.000 0.254 379 K C -1.071 175.521 176.600 -0.013 0.000 0.939 379 K CA -0.640 55.643 56.287 -0.007 0.000 0.812 379 K CB 1.698 34.204 32.500 0.009 0.000 1.301 379 K HN 0.413 nan 8.250 nan 0.000 0.433 380 I N 2.107 122.684 120.570 0.013 0.000 2.588 380 I HA 0.230 4.681 4.170 0.469 0.000 0.283 380 I C 0.578 176.654 176.117 -0.068 0.000 1.119 380 I CA 0.208 61.474 61.300 -0.055 0.000 1.419 380 I CB 0.289 38.278 38.000 -0.020 0.000 1.394 380 I HN 0.749 nan 8.210 nan 0.000 0.562 381 A N 4.394 127.065 122.820 -0.249 0.000 2.475 381 A HA 0.631 5.233 4.320 0.469 0.000 0.281 381 A C -0.337 176.933 177.584 -0.524 0.000 1.263 381 A CA -0.460 51.408 52.037 -0.281 0.000 0.776 381 A CB 0.841 19.787 19.000 -0.091 0.000 1.347 381 A HN 0.712 nan 8.150 nan 0.000 0.443 382 D N -1.532 118.667 120.400 -0.334 0.000 3.620 382 D HA -0.147 4.774 4.640 0.469 0.000 0.237 382 D C -0.683 175.336 176.300 -0.469 0.000 1.111 382 D CA 0.669 54.521 54.000 -0.246 0.000 1.070 382 D CB -1.170 39.556 40.800 -0.123 0.000 0.891 382 D HN 0.422 nan 8.370 nan 0.000 0.412 383 F N 0.165 120.019 119.950 -0.160 0.000 2.645 383 F HA 0.320 5.120 4.527 0.455 0.000 0.300 383 F C 2.323 177.973 175.800 -0.250 0.000 1.115 383 F CA 0.202 58.035 58.000 -0.278 0.000 1.355 383 F CB 0.440 39.318 39.000 -0.203 0.000 1.026 383 F HN 0.354 nan 8.300 nan 0.000 0.536 384 G N 0.286 109.025 108.800 -0.101 0.000 2.432 384 G HA2 -0.182 4.060 3.960 0.469 0.000 0.219 384 G HA3 -0.182 4.060 3.960 0.469 0.000 0.219 384 G C 1.515 176.353 174.900 -0.103 0.000 1.135 384 G CA 0.645 45.687 45.100 -0.097 0.000 0.767 384 G HN 0.400 nan 8.290 nan 0.000 0.550 385 L N 0.502 121.639 121.223 -0.145 0.000 2.585 385 L HA 0.360 4.982 4.340 0.469 0.000 0.226 385 L C 1.691 178.466 176.870 -0.158 0.000 1.113 385 L CA -0.384 54.374 54.840 -0.137 0.000 0.876 385 L CB -0.023 41.959 42.059 -0.127 0.000 1.072 385 L HN 0.197 nan 8.230 nan 0.000 0.468 386 A N 1.193 123.920 122.820 -0.155 0.000 2.498 386 A HA 0.423 5.024 4.320 0.469 0.000 0.239 386 A C 0.021 177.629 177.584 0.040 0.000 1.068 386 A CA 0.268 52.272 52.037 -0.056 0.000 0.766 386 A CB 0.187 19.209 19.000 0.037 0.000 1.003 386 A HN 0.199 nan 8.150 nan 0.000 0.497 387 R N 0.868 121.429 120.500 0.102 0.000 2.651 387 R HA 0.341 4.963 4.340 0.469 0.000 0.278 387 R C -1.499 174.778 176.300 -0.038 0.000 1.010 387 R CA -1.005 55.125 56.100 0.049 0.000 0.896 387 R CB 1.344 31.617 30.300 -0.045 0.000 1.211 387 R HN 0.654 nan 8.270 nan 0.000 0.456 388 L N 3.444 124.493 121.223 -0.290 0.000 2.418 388 L HA 0.230 4.851 4.340 0.469 0.000 0.274 388 L C -0.348 176.302 176.870 -0.366 0.000 1.135 388 L CA 0.071 54.453 54.840 -0.763 0.000 0.870 388 L CB 0.215 41.862 42.059 -0.685 0.000 1.154 388 L HN 0.368 nan 8.230 nan 0.000 0.462 389 I N 5.818 126.190 120.570 -0.329 0.000 2.352 389 I HA 0.156 4.607 4.170 0.469 0.000 0.290 389 I C 1.250 177.274 176.117 -0.154 0.000 1.036 389 I CA 0.048 61.248 61.300 -0.166 0.000 1.336 389 I CB 0.924 38.864 38.000 -0.099 0.000 1.407 389 I HN 0.688 nan 8.210 nan 0.000 0.497 390 E N 3.695 123.832 120.200 -0.106 0.000 2.075 390 E HA -0.019 4.613 4.350 0.469 0.000 0.190 390 E C -0.029 176.536 176.600 -0.057 0.000 0.969 390 E CA 0.861 57.212 56.400 -0.083 0.000 0.815 390 E CB 0.420 30.082 29.700 -0.064 0.000 0.776 390 E HN 0.478 nan 8.360 nan 0.000 0.457 391 D N 0.237 120.612 120.400 -0.041 0.000 2.963 391 D HA 0.169 5.091 4.640 0.469 0.000 0.361 391 D C -0.292 175.999 176.300 -0.015 0.000 1.317 391 D CA -0.310 53.674 54.000 -0.026 0.000 0.832 391 D CB 0.135 40.924 40.800 -0.019 0.000 1.135 391 D HN -0.095 nan 8.370 nan 0.000 0.476 392 N N 0.732 119.422 118.700 -0.017 0.000 2.887 392 N HA -0.245 4.776 4.740 0.469 0.000 0.219 392 N C 0.288 175.809 175.510 0.017 0.000 0.855 392 N CA 2.204 55.254 53.050 -0.001 0.000 1.164 392 N CB -0.282 38.206 38.487 0.003 0.000 0.969 392 N HN 0.687 nan 8.380 nan 0.000 0.610 396 A N 2.639 125.613 122.820 0.257 0.000 2.280 396 A HA 0.767 5.368 4.320 0.469 0.000 0.268 396 A C 0.715 178.414 177.584 0.192 0.000 1.111 396 A CA -0.504 51.688 52.037 0.258 0.000 0.814 396 A CB 0.305 19.598 19.000 0.488 0.000 1.093 396 A HN 0.886 nan 8.150 nan 0.000 0.498 397 R N -0.549 120.041 120.500 0.150 0.000 2.756 397 R HA 0.018 4.640 4.340 0.469 0.000 0.264 397 R C -0.007 176.357 176.300 0.106 0.000 1.026 397 R CA 0.039 56.198 56.100 0.098 0.000 1.121 397 R CB 0.286 30.621 30.300 0.058 0.000 0.999 397 R HN 0.699 nan 8.270 nan 0.000 0.449 398 E N 2.408 122.654 120.200 0.076 0.000 2.435 398 E HA 0.004 4.636 4.350 0.469 0.000 0.195 398 E C 1.180 177.808 176.600 0.047 0.000 1.029 398 E CA 0.910 57.354 56.400 0.073 0.000 0.865 398 E CB 0.384 30.122 29.700 0.063 0.000 0.833 398 E HN 0.856 nan 8.360 nan 0.000 0.510 399 G N 0.443 109.260 108.800 0.028 0.000 3.233 399 G HA2 0.262 4.503 3.960 0.469 0.000 0.227 399 G HA3 0.262 4.503 3.960 0.469 0.000 0.227 399 G C 0.459 175.337 174.900 -0.037 0.000 1.175 399 G CA 0.271 45.372 45.100 0.000 0.000 0.781 399 G HN 0.203 nan 8.290 nan 0.000 0.542 400 A N 1.256 124.057 122.820 -0.032 0.000 2.331 400 A HA 0.626 5.227 4.320 0.469 0.000 0.283 400 A C 0.362 177.725 177.584 -0.368 0.000 1.142 400 A CA -0.553 51.380 52.037 -0.172 0.000 0.812 400 A CB 0.517 19.494 19.000 -0.038 0.000 1.074 400 A HN 0.341 nan 8.150 nan 0.000 0.497 401 K N 2.158 122.169 120.400 -0.647 0.000 2.324 401 K HA 0.720 5.321 4.320 0.469 0.000 0.253 401 K C -1.862 174.282 176.600 -0.759 0.000 0.932 401 K CA -0.306 55.680 56.287 -0.502 0.000 0.799 401 K CB 1.508 33.884 32.500 -0.206 0.000 1.154 401 K HN 0.406 nan 8.250 nan 0.000 0.425 402 F N 0.872 120.888 119.950 0.109 0.000 2.588 402 F HA 0.386 5.192 4.527 0.465 0.000 0.314 402 F C -2.185 173.699 175.800 0.140 0.000 1.069 402 F CA -2.538 55.548 58.000 0.144 0.000 0.931 402 F CB 1.675 40.814 39.000 0.232 0.000 1.260 402 F HN 0.382 nan 8.300 nan 0.000 0.465 403 P HA 0.113 nan 4.420 nan 0.000 0.265 403 P C 0.831 178.355 177.300 0.374 0.000 1.222 403 P CA 0.083 63.387 63.100 0.340 0.000 0.767 403 P CB 0.337 32.249 31.700 0.353 0.000 0.801 404 I N 3.088 123.814 120.570 0.261 0.000 2.226 404 I HA -0.194 4.257 4.170 0.469 0.000 0.245 404 I C 1.738 177.945 176.117 0.151 0.000 1.100 404 I CA 1.642 63.032 61.300 0.150 0.000 1.374 404 I CB -0.774 37.257 38.000 0.050 0.000 1.057 404 I HN 0.437 nan 8.210 nan 0.000 0.413 405 K N -0.771 119.752 120.400 0.206 0.000 2.211 405 K HA -0.148 4.453 4.320 0.469 0.000 0.203 405 K C 1.940 178.607 176.600 0.111 0.000 1.050 405 K CA 1.020 57.347 56.287 0.067 0.000 0.945 405 K CB 0.014 32.434 32.500 -0.133 0.000 0.732 405 K HN 0.398 nan 8.250 nan 0.000 0.451 406 W N 1.113 122.574 121.300 0.267 0.000 3.013 406 W HA 0.104 5.053 4.660 0.480 0.000 0.280 406 W C 0.117 176.838 176.519 0.336 0.000 1.249 406 W CA 0.109 57.639 57.345 0.309 0.000 1.577 406 W CB 0.428 30.033 29.460 0.241 0.000 1.057 406 W HN -0.167 nan 8.180 nan 0.000 0.613 407 T N 1.354 116.147 114.554 0.398 0.000 2.837 407 T HA 0.507 5.138 4.350 0.469 0.000 0.285 407 T C 0.280 174.837 174.700 -0.238 0.000 0.984 407 T CA -0.414 61.782 62.100 0.161 0.000 1.049 407 T CB 2.057 71.014 68.868 0.149 0.000 0.947 407 T HN -0.040 nan 8.240 nan 0.000 0.472 408 A N 4.755 127.287 122.820 -0.480 0.000 2.498 408 A HA 0.345 4.947 4.320 0.469 0.000 0.239 408 A C -1.117 175.958 177.584 -0.849 0.000 1.068 408 A CA -1.099 50.284 52.037 -1.089 0.000 0.766 408 A CB -0.207 18.452 19.000 -0.569 0.000 1.003 408 A HN 0.537 nan 8.150 nan 0.000 0.497 409 P HA -0.252 nan 4.420 nan 0.000 0.216 409 P C 1.425 178.391 177.300 -0.557 0.000 1.154 409 P CA 1.805 64.530 63.100 -0.625 0.000 0.865 409 P CB 0.064 31.436 31.700 -0.546 0.000 0.789 410 E N 0.069 119.969 120.200 -0.499 0.000 2.204 410 E HA -0.159 4.472 4.350 0.469 0.000 0.195 410 E C 1.783 178.112 176.600 -0.450 0.000 0.990 410 E CA 1.726 57.874 56.400 -0.420 0.000 0.821 410 E CB -1.030 28.584 29.700 -0.144 0.000 0.750 410 E HN 0.183 nan 8.360 nan 0.000 0.477 411 A N 1.623 124.095 122.820 -0.580 0.000 1.898 411 A HA 0.058 4.660 4.320 0.469 0.000 0.214 411 A C 2.411 179.709 177.584 -0.476 0.000 1.183 411 A CA 0.882 52.425 52.037 -0.824 0.000 0.622 411 A CB -0.527 17.540 19.000 -1.554 0.000 0.824 411 A HN 0.210 nan 8.150 nan 0.000 0.444 412 I N 0.411 120.765 120.570 -0.361 0.000 2.163 412 I HA -0.283 4.168 4.170 0.469 0.000 0.243 412 I C 2.062 178.056 176.117 -0.204 0.000 1.085 412 I CA 1.357 62.556 61.300 -0.168 0.000 1.347 412 I CB -0.420 37.470 38.000 -0.183 0.000 1.044 412 I HN 0.293 nan 8.210 nan 0.000 0.408 413 N N -0.182 118.266 118.700 -0.419 0.000 2.250 413 N HA -0.121 4.900 4.740 0.469 0.000 0.181 413 N C 1.213 176.500 175.510 -0.371 0.000 1.017 413 N CA 1.431 54.150 53.050 -0.550 0.000 0.866 413 N CB -0.036 37.831 38.487 -1.034 0.000 0.985 413 N HN 0.398 nan 8.380 nan 0.000 0.429 414 Y N -1.757 118.498 120.300 -0.075 0.000 2.499 414 Y HA 0.407 5.238 4.550 0.469 0.000 0.253 414 Y C 1.561 177.452 175.900 -0.016 0.000 1.105 414 Y CA -0.332 57.741 58.100 -0.045 0.000 1.240 414 Y CB 0.033 38.456 38.460 -0.062 0.000 1.289 414 Y HN 0.029 nan 8.280 nan 0.000 0.534 415 G N 1.198 110.037 108.800 0.064 0.000 2.162 415 G HA2 -0.300 3.941 3.960 0.469 0.000 0.260 415 G HA3 -0.300 3.941 3.960 0.469 0.000 0.260 415 G C 0.292 175.253 174.900 0.103 0.000 0.976 415 G CA 0.557 45.742 45.100 0.141 0.000 0.655 415 G HN 0.483 nan 8.290 nan 0.000 0.533 416 T N -1.111 113.428 114.554 -0.026 0.000 2.743 416 T HA 0.682 5.313 4.350 0.469 0.000 0.293 416 T C -0.337 174.256 174.700 -0.178 0.000 0.945 416 T CA -0.661 61.445 62.100 0.010 0.000 1.030 416 T CB 1.237 70.140 68.868 0.058 0.000 0.912 416 T HN 0.271 nan 8.240 nan 0.000 0.483 417 F N 2.409 122.341 119.950 -0.030 0.000 2.482 417 F HA 0.647 5.459 4.527 0.474 0.000 0.331 417 F C 1.024 176.821 175.800 -0.004 0.000 1.115 417 F CA -0.515 57.459 58.000 -0.043 0.000 0.955 417 F CB 2.508 41.458 39.000 -0.083 0.000 1.136 417 F HN 0.936 nan 8.300 nan 0.000 0.452 418 T N -0.476 114.189 114.554 0.185 0.000 2.804 418 T HA 0.352 4.984 4.350 0.469 0.000 0.290 418 T C 0.492 175.298 174.700 0.176 0.000 1.099 418 T CA -0.624 61.561 62.100 0.142 0.000 1.011 418 T CB 1.167 70.086 68.868 0.085 0.000 1.291 418 T HN 0.387 nan 8.240 nan 0.000 0.523 419 I N 0.809 121.474 120.570 0.158 0.000 2.567 419 I HA -0.012 4.440 4.170 0.469 0.000 0.257 419 I C 1.910 178.150 176.117 0.205 0.000 1.184 419 I CA 1.423 62.854 61.300 0.220 0.000 1.451 419 I CB -0.565 37.556 38.000 0.202 0.000 1.089 419 I HN 0.513 nan 8.210 nan 0.000 0.441 420 K N 0.014 120.490 120.400 0.125 0.000 2.288 420 K HA 0.065 4.666 4.320 0.469 0.000 0.201 420 K C 2.121 178.820 176.600 0.165 0.000 1.048 420 K CA 1.062 57.404 56.287 0.093 0.000 0.956 420 K CB -0.466 32.072 32.500 0.063 0.000 0.746 420 K HN 0.339 nan 8.250 nan 0.000 0.461 421 S N 1.737 117.539 115.700 0.170 0.000 2.383 421 S HA -0.109 4.642 4.470 0.469 0.000 0.227 421 S C 1.340 176.138 174.600 0.330 0.000 1.026 421 S CA 1.186 59.496 58.200 0.185 0.000 0.981 421 S CB -0.158 63.096 63.200 0.091 0.000 0.818 421 S HN 0.263 nan 8.310 nan 0.000 0.472 422 D N 1.382 122.003 120.400 0.369 0.000 2.144 422 D HA -0.045 4.876 4.640 0.469 0.000 0.199 422 D C 2.030 178.664 176.300 0.556 0.000 0.984 422 D CA 0.622 54.910 54.000 0.481 0.000 0.834 422 D CB -0.472 40.638 40.800 0.516 0.000 0.955 422 D HN 0.197 nan 8.370 nan 0.000 0.465 423 V N 0.876 120.964 119.914 0.291 0.000 2.295 423 V HA -0.214 4.188 4.120 0.469 0.000 0.246 423 V C 2.205 178.464 176.094 0.275 0.000 1.049 423 V CA 1.362 63.656 62.300 -0.009 0.000 1.024 423 V CB -0.512 31.134 31.823 -0.295 0.000 0.648 423 V HN 0.390 nan 8.190 nan 0.000 0.447 424 W N 1.215 122.629 121.300 0.191 0.000 2.317 424 W HA -0.236 4.704 4.660 0.467 0.000 0.318 424 W C 2.581 179.341 176.519 0.403 0.000 1.227 424 W CA 2.323 59.861 57.345 0.321 0.000 1.269 424 W CB -0.646 28.967 29.460 0.256 0.000 1.155 424 W HN 0.332 nan 8.180 nan 0.000 0.484 425 S N 0.624 116.750 115.700 0.711 0.000 2.383 425 S HA -0.250 4.502 4.470 0.469 0.000 0.229 425 S C 1.559 176.460 174.600 0.502 0.000 1.030 425 S CA 1.686 60.260 58.200 0.623 0.000 1.002 425 S CB -1.053 62.473 63.200 0.544 0.000 0.829 425 S HN 0.334 nan 8.310 nan 0.000 0.467 426 F N 2.490 122.641 119.950 0.335 0.000 2.171 426 F HA -0.009 4.798 4.527 0.467 0.000 0.300 426 F C 2.247 178.117 175.800 0.117 0.000 1.090 426 F CA 1.178 59.327 58.000 0.249 0.000 1.293 426 F CB -0.896 38.315 39.000 0.353 0.000 1.013 426 F HN 0.217 nan 8.300 nan 0.000 0.486 427 G N 0.899 109.714 108.800 0.024 0.000 2.422 427 G HA2 -0.220 4.021 3.960 0.469 0.000 0.218 427 G HA3 -0.220 4.021 3.960 0.469 0.000 0.218 427 G C 1.619 176.534 174.900 0.025 0.000 1.146 427 G CA 1.055 45.962 45.100 -0.321 0.000 0.769 427 G HN 0.343 nan 8.290 nan 0.000 0.547 428 I N 0.673 121.419 120.570 0.294 0.000 2.252 428 I HA -0.034 4.418 4.170 0.469 0.000 0.245 428 I C 2.646 178.800 176.117 0.061 0.000 1.102 428 I CA 0.570 61.962 61.300 0.153 0.000 1.385 428 I CB -1.180 36.823 38.000 0.005 0.000 1.064 428 I HN 0.177 nan 8.210 nan 0.000 0.414 429 L N 0.563 121.844 121.223 0.097 0.000 2.042 429 L HA -0.217 4.404 4.340 0.469 0.000 0.210 429 L C 2.580 179.372 176.870 -0.129 0.000 1.076 429 L CA 1.365 56.234 54.840 0.048 0.000 0.749 429 L CB -0.151 41.918 42.059 0.016 0.000 0.893 429 L HN 0.142 nan 8.230 nan 0.000 0.432 430 L N -0.510 120.522 121.223 -0.319 0.000 2.079 430 L HA -0.238 4.383 4.340 0.469 0.000 0.210 430 L C 2.729 179.524 176.870 -0.125 0.000 1.081 430 L CA 1.887 56.553 54.840 -0.291 0.000 0.752 430 L CB -1.168 40.663 42.059 -0.380 0.000 0.896 430 L HN 0.524 nan 8.230 nan 0.000 0.433 431 T N -3.084 111.433 114.554 -0.062 0.000 2.788 431 T HA -0.195 4.437 4.350 0.469 0.000 0.268 431 T C 1.563 176.247 174.700 -0.026 0.000 1.044 431 T CA 1.311 63.396 62.100 -0.024 0.000 1.139 431 T CB -0.303 68.552 68.868 -0.023 0.000 0.867 431 T HN 0.417 nan 8.240 nan 0.000 0.454 432 E N 0.861 121.061 120.200 0.001 0.000 2.150 432 E HA 0.015 4.647 4.350 0.469 0.000 0.193 432 E C 2.186 178.777 176.600 -0.015 0.000 0.985 432 E CA 1.085 57.509 56.400 0.039 0.000 0.814 432 E CB -0.340 29.442 29.700 0.138 0.000 0.752 432 E HN 0.559 nan 8.360 nan 0.000 0.466 433 I N 0.453 120.990 120.570 -0.055 0.000 2.202 433 I HA -0.218 4.234 4.170 0.469 0.000 0.242 433 I C 2.439 178.448 176.117 -0.181 0.000 1.091 433 I CA 0.730 61.964 61.300 -0.110 0.000 1.368 433 I CB -0.102 37.837 38.000 -0.101 0.000 1.058 433 I HN 0.007 nan 8.210 nan 0.000 0.410 434 V N 0.748 120.595 119.914 -0.112 0.000 2.809 434 V HA -0.164 4.238 4.120 0.469 0.000 0.256 434 V C 2.120 178.189 176.094 -0.042 0.000 1.080 434 V CA 2.178 64.425 62.300 -0.089 0.000 1.102 434 V CB -0.486 31.315 31.823 -0.036 0.000 0.705 434 V HN 0.645 nan 8.190 nan 0.000 0.475 435 T N -3.802 110.740 114.554 -0.020 0.000 3.163 435 T HA 0.117 4.748 4.350 0.469 0.000 0.252 435 T C 0.628 175.408 174.700 0.133 0.000 1.056 435 T CA -0.052 62.082 62.100 0.056 0.000 0.947 435 T CB -0.452 68.434 68.868 0.031 0.000 1.016 435 T HN 0.617 nan 8.240 nan 0.000 0.554 436 H N 1.086 120.156 119.070 -0.000 0.000 2.713 436 H HA -0.195 4.642 4.556 0.469 0.000 0.311 436 H C 1.430 176.764 175.328 0.010 0.000 1.175 436 H CA 1.006 57.051 56.048 -0.005 0.000 1.143 436 H CB -1.732 28.013 29.762 -0.028 0.000 1.434 436 H HN 0.928 nan 8.280 nan 0.000 0.418 437 G N 0.061 108.906 108.800 0.075 0.000 2.131 437 G HA2 -0.311 3.930 3.960 0.469 0.000 0.223 437 G HA3 -0.311 3.930 3.960 0.469 0.000 0.223 437 G C 0.302 175.264 174.900 0.104 0.000 0.990 437 G CA 0.335 45.490 45.100 0.092 0.000 0.671 437 G HN 0.664 nan 8.290 nan 0.000 0.521 438 R N 0.006 120.557 120.500 0.085 0.000 2.694 438 R HA 0.491 5.113 4.340 0.469 0.000 0.268 438 R C 0.981 177.335 176.300 0.089 0.000 1.061 438 R CA -0.577 55.567 56.100 0.074 0.000 1.133 438 R CB 0.163 30.489 30.300 0.043 0.000 1.020 438 R HN 0.277 nan 8.270 nan 0.000 0.475 439 I N 5.765 126.393 120.570 0.096 0.000 2.683 439 I HA 0.041 4.492 4.170 0.469 0.000 0.286 439 I C -1.689 174.413 176.117 -0.025 0.000 1.175 439 I CA -1.617 59.744 61.300 0.101 0.000 1.429 439 I CB 0.625 38.701 38.000 0.126 0.000 1.371 439 I HN 0.504 nan 8.210 nan 0.000 0.569 440 P HA -0.036 nan 4.420 nan 0.000 0.269 440 P C -0.947 176.279 177.300 -0.124 0.000 1.217 440 P CA 0.048 62.958 63.100 -0.317 0.000 0.783 440 P CB 0.106 31.442 31.700 -0.608 0.000 0.898 441 Y N -2.207 117.998 120.300 -0.159 0.000 3.018 441 Y HA -0.156 4.674 4.550 0.468 0.000 0.181 441 Y C -1.781 174.075 175.900 -0.073 0.000 1.542 441 Y CA -0.434 57.594 58.100 -0.120 0.000 0.975 441 Y CB -2.808 35.571 38.460 -0.136 0.000 1.379 441 Y HN 0.400 nan 8.280 nan 0.000 0.423 442 P HA 0.115 nan 4.420 nan 0.000 0.261 442 P C 1.107 178.429 177.300 0.037 0.000 1.173 442 P CA 2.246 65.360 63.100 0.024 0.000 0.760 442 P CB 0.558 32.256 31.700 -0.003 0.000 0.783 443 G N 2.171 110.991 108.800 0.034 0.000 2.155 443 G HA2 -0.281 3.961 3.960 0.469 0.000 0.257 443 G HA3 -0.281 3.961 3.960 0.469 0.000 0.257 443 G C 0.001 174.919 174.900 0.030 0.000 0.983 443 G CA -0.004 45.112 45.100 0.028 0.000 0.676 443 G HN 0.476 nan 8.290 nan 0.000 0.528 444 M N 1.426 121.051 119.600 0.041 0.000 2.364 444 M HA 0.475 5.237 4.480 0.469 0.000 0.334 444 M C 0.847 177.152 176.300 0.008 0.000 1.107 444 M CA -0.343 54.971 55.300 0.022 0.000 0.988 444 M CB 1.875 34.489 32.600 0.022 0.000 1.673 444 M HN 0.312 nan 8.290 nan 0.000 0.441 445 T N -1.741 112.809 114.554 -0.008 0.000 2.788 445 T HA 0.243 4.874 4.350 0.469 0.000 0.287 445 T C 0.942 175.614 174.700 -0.047 0.000 1.007 445 T CA -0.715 61.377 62.100 -0.012 0.000 1.005 445 T CB 0.651 69.514 68.868 -0.009 0.000 1.012 445 T HN 0.590 nan 8.240 nan 0.000 0.530 446 N N 1.771 120.449 118.700 -0.036 0.000 2.069 446 N HA -0.042 4.979 4.740 0.469 0.000 0.191 446 N C -0.961 174.497 175.510 -0.086 0.000 1.031 446 N CA 1.248 54.260 53.050 -0.064 0.000 0.852 446 N CB -1.817 36.657 38.487 -0.021 0.000 1.018 446 N HN 0.553 nan 8.380 nan 0.000 0.423 447 P HA -0.088 nan 4.420 nan 0.000 0.215 447 P C 1.225 178.483 177.300 -0.071 0.000 1.153 447 P CA 1.257 64.322 63.100 -0.059 0.000 0.853 447 P CB 0.014 31.692 31.700 -0.037 0.000 0.788 448 E N -0.697 119.464 120.200 -0.065 0.000 2.077 448 E HA -0.113 4.518 4.350 0.469 0.000 0.193 448 E C 1.978 178.513 176.600 -0.108 0.000 0.989 448 E CA 0.956 57.319 56.400 -0.061 0.000 0.800 448 E CB -0.534 29.145 29.700 -0.036 0.000 0.746 448 E HN 0.008 nan 8.360 nan 0.000 0.452 449 V N 1.404 121.201 119.914 -0.194 0.000 2.261 449 V HA -0.281 4.120 4.120 0.469 0.000 0.246 449 V C 2.242 178.170 176.094 -0.276 0.000 1.047 449 V CA 1.672 63.742 62.300 -0.383 0.000 1.015 449 V CB -0.394 31.038 31.823 -0.651 0.000 0.642 449 V HN 0.266 nan 8.190 nan 0.000 0.446 450 I N -0.489 119.959 120.570 -0.202 0.000 2.208 450 I HA -0.335 4.117 4.170 0.469 0.000 0.245 450 I C 2.673 178.721 176.117 -0.116 0.000 1.097 450 I CA 1.691 62.900 61.300 -0.153 0.000 1.363 450 I CB -0.410 37.515 38.000 -0.126 0.000 1.051 450 I HN 0.365 nan 8.210 nan 0.000 0.413 451 Q N 0.368 120.110 119.800 -0.097 0.000 2.084 451 Q HA -0.187 4.435 4.340 0.469 0.000 0.202 451 Q C 2.063 178.014 176.000 -0.082 0.000 0.978 451 Q CA 1.563 57.319 55.803 -0.078 0.000 0.844 451 Q CB -0.166 28.538 28.738 -0.057 0.000 0.898 451 Q HN 0.569 nan 8.270 nan 0.000 0.426 452 N N 0.135 118.803 118.700 -0.054 0.000 2.171 452 N HA -0.097 4.924 4.740 0.469 0.000 0.184 452 N C 1.908 177.407 175.510 -0.017 0.000 1.021 452 N CA 0.784 53.834 53.050 -0.000 0.000 0.854 452 N CB -0.016 38.563 38.487 0.153 0.000 0.994 452 N HN 0.194 nan 8.380 nan 0.000 0.426 453 L N 1.633 122.846 121.223 -0.017 0.000 2.042 453 L HA -0.165 4.457 4.340 0.469 0.000 0.210 453 L C 2.069 178.934 176.870 -0.009 0.000 1.076 453 L CA 1.327 56.182 54.840 0.024 0.000 0.749 453 L CB -0.398 41.671 42.059 0.017 0.000 0.893 453 L HN 0.175 nan 8.230 nan 0.000 0.432 454 E N -0.214 119.950 120.200 -0.060 0.000 2.268 454 E HA -0.175 4.457 4.350 0.469 0.000 0.195 454 E C 2.216 178.762 176.600 -0.090 0.000 0.995 454 E CA 0.585 56.944 56.400 -0.067 0.000 0.836 454 E CB 0.002 29.656 29.700 -0.075 0.000 0.763 454 E HN 0.435 nan 8.360 nan 0.000 0.491 455 R N -0.601 119.804 120.500 -0.158 0.000 2.236 455 R HA -0.008 4.613 4.340 0.469 0.000 0.208 455 R C 1.320 177.481 176.300 -0.232 0.000 1.036 455 R CA 0.712 56.651 56.100 -0.268 0.000 1.001 455 R CB 0.305 30.275 30.300 -0.549 0.000 0.896 455 R HN 0.283 nan 8.270 nan 0.000 0.464 456 G N -0.744 107.993 108.800 -0.105 0.000 2.179 456 G HA2 -0.232 4.009 3.960 0.469 0.000 0.220 456 G HA3 -0.232 4.009 3.960 0.469 0.000 0.220 456 G C -0.225 174.776 174.900 0.168 0.000 0.990 456 G CA -0.486 44.631 45.100 0.027 0.000 0.646 456 G HN 0.105 nan 8.290 nan 0.000 0.517 457 Y N 0.948 121.282 120.300 0.057 0.000 2.314 457 Y HA 0.759 5.590 4.550 0.468 0.000 0.334 457 Y C 1.266 177.210 175.900 0.074 0.000 1.266 457 Y CA -0.883 57.257 58.100 0.066 0.000 1.391 457 Y CB 0.532 39.023 38.460 0.053 0.000 1.306 457 Y HN 0.100 nan 8.280 nan 0.000 0.558 458 R N 0.646 121.295 120.500 0.249 0.000 2.950 458 R HA 0.364 4.985 4.340 0.469 0.000 0.253 458 R C -0.478 175.866 176.300 0.073 0.000 1.168 458 R CA -1.548 54.611 56.100 0.099 0.000 1.014 458 R CB 1.135 31.511 30.300 0.127 0.000 1.228 458 R HN 0.771 nan 8.270 nan 0.000 0.487 459 M N 1.489 120.976 119.600 -0.187 0.000 2.251 459 M HA -0.006 4.756 4.480 0.469 0.000 0.343 459 M C -0.246 176.097 176.300 0.070 0.000 1.245 459 M CA 0.136 55.318 55.300 -0.197 0.000 1.061 459 M CB 0.521 32.714 32.600 -0.679 0.000 1.723 459 M HN 0.165 nan 8.290 nan 0.000 0.449 460 V N 6.627 126.548 119.914 0.012 0.000 2.814 460 V HA -0.074 4.327 4.120 0.469 0.000 0.307 460 V C 0.656 176.697 176.094 -0.089 0.000 1.089 460 V CA 0.311 62.592 62.300 -0.032 0.000 1.212 460 V CB 0.026 31.807 31.823 -0.070 0.000 0.912 460 V HN 0.822 nan 8.190 nan 0.000 0.497 461 R N 4.665 124.954 120.500 -0.350 0.000 2.485 461 R HA 0.045 4.666 4.340 0.469 0.000 0.304 461 R C -2.237 173.911 176.300 -0.253 0.000 0.934 461 R CA -0.844 54.894 56.100 -0.603 0.000 1.102 461 R CB -0.340 29.529 30.300 -0.718 0.000 0.906 461 R HN 0.528 nan 8.270 nan 0.000 0.407 462 P HA 0.002 nan 4.420 nan 0.000 0.272 462 P C -0.817 176.431 177.300 -0.086 0.000 1.223 462 P CA -0.208 62.843 63.100 -0.081 0.000 0.784 462 P CB 0.541 32.222 31.700 -0.032 0.000 0.923 463 D N 2.059 122.423 120.400 -0.060 0.000 2.455 463 D HA -0.023 4.898 4.640 0.469 0.000 0.241 463 D C 0.607 176.887 176.300 -0.034 0.000 1.138 463 D CA 0.650 54.620 54.000 -0.050 0.000 0.877 463 D CB -0.337 40.443 40.800 -0.033 0.000 1.187 463 D HN 0.342 nan 8.370 nan 0.000 0.451 464 N N -0.060 118.618 118.700 -0.037 0.000 2.735 464 N HA -0.213 4.808 4.740 0.469 0.000 0.248 464 N C -0.617 174.881 175.510 -0.020 0.000 1.083 464 N CA 0.360 53.397 53.050 -0.022 0.000 0.703 464 N CB -1.658 36.829 38.487 0.001 0.000 1.005 464 N HN 0.380 nan 8.380 nan 0.000 0.550 465 C N 1.430 120.707 119.300 -0.040 0.000 2.273 465 C HA 0.444 5.186 4.460 0.469 0.000 0.328 465 C C -1.832 173.137 174.990 -0.035 0.000 1.275 465 C CA -1.596 57.405 59.018 -0.027 0.000 1.704 465 C CB 0.030 27.755 27.740 -0.024 0.000 2.326 465 C HN 0.191 nan 8.230 nan 0.000 0.517 466 P HA 0.107 nan 4.420 nan 0.000 0.265 466 P C 0.500 177.773 177.300 -0.045 0.000 1.193 466 P CA 0.480 63.542 63.100 -0.063 0.000 0.765 466 P CB 0.579 32.218 31.700 -0.102 0.000 0.823 467 E N 2.562 122.733 120.200 -0.048 0.000 2.153 467 E HA -0.229 4.402 4.350 0.469 0.000 0.194 467 E C 1.226 177.829 176.600 0.005 0.000 0.988 467 E CA 1.648 58.053 56.400 0.008 0.000 0.811 467 E CB -0.235 29.463 29.700 -0.003 0.000 0.746 467 E HN 0.501 nan 8.360 nan 0.000 0.466 468 E N -0.365 119.761 120.200 -0.123 0.000 2.085 468 E HA -0.196 4.435 4.350 0.469 0.000 0.194 468 E C 1.982 178.565 176.600 -0.028 0.000 0.994 468 E CA 1.156 57.439 56.400 -0.195 0.000 0.801 468 E CB -0.206 29.080 29.700 -0.690 0.000 0.743 468 E HN 0.222 nan 8.360 nan 0.000 0.453 469 L N 0.143 121.344 121.223 -0.036 0.000 2.056 469 L HA -0.177 4.444 4.340 0.469 0.000 0.207 469 L C 2.196 179.105 176.870 0.065 0.000 1.078 469 L CA 1.595 56.511 54.840 0.126 0.000 0.749 469 L CB -0.529 41.578 42.059 0.081 0.000 0.901 469 L HN 0.131 nan 8.230 nan 0.000 0.433 470 Y N -0.130 120.131 120.300 -0.065 0.000 2.181 470 Y HA -0.264 4.567 4.550 0.468 0.000 0.288 470 Y C 2.512 178.343 175.900 -0.115 0.000 1.146 470 Y CA 1.872 59.916 58.100 -0.093 0.000 1.164 470 Y CB -0.172 38.257 38.460 -0.053 0.000 0.982 470 Y HN 0.299 nan 8.280 nan 0.000 0.515 471 Q N -0.437 119.317 119.800 -0.077 0.000 2.224 471 Q HA -0.140 4.481 4.340 0.469 0.000 0.203 471 Q C 2.322 178.222 176.000 -0.167 0.000 0.970 471 Q CA 1.117 56.835 55.803 -0.142 0.000 0.865 471 Q CB -0.643 28.094 28.738 -0.002 0.000 0.922 471 Q HN 0.500 nan 8.270 nan 0.000 0.445 472 L N 0.118 121.290 121.223 -0.084 0.000 2.056 472 L HA -0.096 4.525 4.340 0.469 0.000 0.207 472 L C 2.154 178.822 176.870 -0.337 0.000 1.078 472 L CA 1.454 56.238 54.840 -0.093 0.000 0.749 472 L CB -0.425 41.664 42.059 0.051 0.000 0.901 472 L HN 0.144 nan 8.230 nan 0.000 0.433 473 M N -1.108 118.162 119.600 -0.549 0.000 2.082 473 M HA -0.259 4.502 4.480 0.469 0.000 0.258 473 M C 2.324 177.739 176.300 -1.475 0.000 1.069 473 M CA 1.832 56.444 55.300 -1.146 0.000 1.102 473 M CB -0.450 31.349 32.600 -1.336 0.000 1.336 473 M HN 0.140 nan 8.290 nan 0.000 0.404 474 R N 0.261 120.179 120.500 -0.971 0.000 2.120 474 R HA -0.083 4.539 4.340 0.469 0.000 0.234 474 R C 2.113 178.196 176.300 -0.361 0.000 1.123 474 R CA 1.114 56.880 56.100 -0.557 0.000 0.975 474 R CB -0.541 29.529 30.300 -0.382 0.000 0.866 474 R HN 0.427 nan 8.270 nan 0.000 0.446 475 L N -0.274 120.747 121.223 -0.336 0.000 2.093 475 L HA -0.209 4.412 4.340 0.469 0.000 0.208 475 L C 2.418 179.155 176.870 -0.222 0.000 1.085 475 L CA 0.934 55.652 54.840 -0.203 0.000 0.755 475 L CB -0.496 41.484 42.059 -0.131 0.000 0.904 475 L HN 0.312 nan 8.230 nan 0.000 0.435 476 C N -1.089 117.977 119.300 -0.390 0.000 2.432 476 C HA -0.129 4.612 4.460 0.469 0.000 0.282 476 C C 1.789 176.645 174.990 -0.225 0.000 1.388 476 C CA 0.016 58.832 59.018 -0.336 0.000 1.777 476 C CB -0.983 26.463 27.740 -0.490 0.000 1.882 476 C HN 0.650 nan 8.230 nan 0.000 0.520 477 W N 1.300 122.368 121.300 -0.387 0.000 3.194 477 W HA 0.309 5.249 4.660 0.467 0.000 0.408 477 W C 0.608 177.053 176.519 -0.123 0.000 1.072 477 W CA -1.217 55.721 57.345 -0.678 0.000 1.953 477 W CB -0.919 27.972 29.460 -0.949 0.000 1.091 477 W HN 0.325 nan 8.180 nan 0.000 0.699 478 K N 1.066 121.565 120.400 0.166 0.000 2.485 478 K HA -0.098 4.503 4.320 0.469 0.000 0.277 478 K C 1.308 178.088 176.600 0.299 0.000 0.990 478 K CA 0.265 56.659 56.287 0.178 0.000 0.994 478 K CB 1.182 33.730 32.500 0.081 0.000 0.906 478 K HN -0.135 nan 8.250 nan 0.000 0.488 479 E N 3.112 123.448 120.200 0.227 0.000 2.023 479 E HA -0.183 4.448 4.350 0.469 0.000 0.196 479 E C -0.147 176.537 176.600 0.140 0.000 1.003 479 E CA 1.599 58.117 56.400 0.197 0.000 0.809 479 E CB 0.237 30.012 29.700 0.124 0.000 0.755 479 E HN 0.323 nan 8.360 nan 0.000 0.449 480 R N 0.506 121.066 120.500 0.101 0.000 2.347 480 R HA 0.090 4.711 4.340 0.469 0.000 0.304 480 R C -1.839 174.508 176.300 0.078 0.000 1.072 480 R CA -1.247 54.895 56.100 0.070 0.000 0.980 480 R CB 0.518 30.844 30.300 0.044 0.000 0.986 480 R HN 0.186 nan 8.270 nan 0.000 0.448 481 P HA -0.266 nan 4.420 nan 0.000 0.215 481 P C 1.036 178.361 177.300 0.041 0.000 1.157 481 P CA 1.328 64.468 63.100 0.068 0.000 0.874 481 P CB 0.157 31.884 31.700 0.044 0.000 0.790 482 E N -0.533 119.681 120.200 0.023 0.000 2.333 482 E HA -0.199 4.432 4.350 0.469 0.000 0.198 482 E C 0.756 177.348 176.600 -0.013 0.000 1.007 482 E CA 1.265 57.666 56.400 0.003 0.000 0.845 482 E CB -0.976 28.723 29.700 -0.000 0.000 0.766 482 E HN 0.269 nan 8.360 nan 0.000 0.507 483 D N 0.912 121.312 120.400 -0.001 0.000 2.347 483 D HA 0.046 4.967 4.640 0.469 0.000 0.213 483 D C 0.382 176.656 176.300 -0.043 0.000 0.985 483 D CA 0.207 54.195 54.000 -0.020 0.000 0.879 483 D CB 0.073 40.873 40.800 0.001 0.000 0.919 483 D HN 0.164 nan 8.370 nan 0.000 0.526 484 R N 1.522 122.007 120.500 -0.025 0.000 2.539 484 R HA 0.236 4.857 4.340 0.469 0.000 0.275 484 R C -2.083 174.144 176.300 -0.121 0.000 1.077 484 R CA -1.178 54.890 56.100 -0.053 0.000 1.097 484 R CB 0.284 30.587 30.300 0.005 0.000 1.018 484 R HN 0.042 nan 8.270 nan 0.000 0.483 485 P HA 0.021 nan 4.420 nan 0.000 0.277 485 P C -0.380 176.802 177.300 -0.198 0.000 1.271 485 P CA -0.404 62.566 63.100 -0.215 0.000 0.795 485 P CB 0.452 32.042 31.700 -0.182 0.000 1.101 486 T N -2.668 111.807 114.554 -0.132 0.000 2.828 486 T HA 0.213 4.844 4.350 0.469 0.000 0.290 486 T C 1.002 175.627 174.700 -0.125 0.000 1.019 486 T CA -0.149 61.892 62.100 -0.099 0.000 1.031 486 T CB -0.140 68.731 68.868 0.005 0.000 1.001 486 T HN 0.098 nan 8.240 nan 0.000 0.531 487 F N 0.279 120.200 119.950 -0.048 0.000 2.234 487 F HA 0.082 4.892 4.527 0.472 0.000 0.299 487 F C 2.302 178.038 175.800 -0.105 0.000 1.087 487 F CA 1.133 59.050 58.000 -0.137 0.000 1.340 487 F CB -0.596 38.302 39.000 -0.169 0.000 1.031 487 F HN 0.702 nan 8.300 nan 0.000 0.500 488 D N -0.992 119.488 120.400 0.133 0.000 2.117 488 D HA -0.274 4.647 4.640 0.469 0.000 0.197 488 D C 2.161 178.491 176.300 0.051 0.000 0.987 488 D CA 1.221 55.266 54.000 0.076 0.000 0.829 488 D CB -0.325 40.519 40.800 0.074 0.000 0.961 488 D HN 0.330 nan 8.370 nan 0.000 0.460 489 Y N 0.767 121.036 120.300 -0.051 0.000 2.114 489 Y HA -0.140 4.691 4.550 0.468 0.000 0.284 489 Y C 2.065 177.902 175.900 -0.104 0.000 1.143 489 Y CA 1.557 59.611 58.100 -0.076 0.000 1.135 489 Y CB -0.438 37.968 38.460 -0.088 0.000 0.980 489 Y HN 0.002 nan 8.280 nan 0.000 0.499 490 L N 0.114 121.301 121.223 -0.060 0.000 2.042 490 L HA -0.283 4.338 4.340 0.469 0.000 0.210 490 L C 2.829 179.581 176.870 -0.196 0.000 1.076 490 L CA 1.903 56.649 54.840 -0.157 0.000 0.749 490 L CB -0.634 41.341 42.059 -0.140 0.000 0.893 490 L HN 0.214 nan 8.230 nan 0.000 0.432 491 R N -0.419 120.004 120.500 -0.129 0.000 2.073 491 R HA -0.201 4.420 4.340 0.469 0.000 0.234 491 R C 2.544 178.758 176.300 -0.145 0.000 1.134 491 R CA 1.938 57.977 56.100 -0.100 0.000 0.952 491 R CB -0.323 29.947 30.300 -0.049 0.000 0.850 491 R HN 0.218 nan 8.270 nan 0.000 0.433 492 S N -0.285 115.302 115.700 -0.188 0.000 2.359 492 S HA -0.102 4.649 4.470 0.469 0.000 0.224 492 S C 1.949 176.366 174.600 -0.305 0.000 1.035 492 S CA 1.511 59.588 58.200 -0.206 0.000 1.018 492 S CB -0.163 62.913 63.200 -0.206 0.000 0.876 492 S HN 0.265 nan 8.310 nan 0.000 0.448 493 V N 1.753 121.356 119.914 -0.518 0.000 2.358 493 V HA -0.107 4.295 4.120 0.469 0.000 0.246 493 V C 2.344 178.001 176.094 -0.729 0.000 1.047 493 V CA 1.699 63.595 62.300 -0.673 0.000 1.035 493 V CB -0.635 30.663 31.823 -0.876 0.000 0.658 493 V HN 0.447 nan 8.190 nan 0.000 0.452 494 L N -0.437 120.485 121.223 -0.502 0.000 2.141 494 L HA -0.152 4.469 4.340 0.469 0.000 0.209 494 L C 2.522 179.369 176.870 -0.038 0.000 1.094 494 L CA 1.434 56.093 54.840 -0.302 0.000 0.763 494 L CB -0.517 41.490 42.059 -0.087 0.000 0.908 494 L HN 0.375 nan 8.230 nan 0.000 0.437 495 E N -0.139 120.049 120.200 -0.021 0.000 2.106 495 E HA -0.209 4.422 4.350 0.469 0.000 0.192 495 E C 1.592 178.269 176.600 0.127 0.000 0.984 495 E CA 1.090 57.573 56.400 0.138 0.000 0.806 495 E CB 0.005 29.757 29.700 0.086 0.000 0.750 495 E HN 0.458 nan 8.360 nan 0.000 0.458 496 D N 0.093 120.503 120.400 0.017 0.000 2.117 496 D HA -0.126 4.796 4.640 0.469 0.000 0.198 496 D C 1.660 178.097 176.300 0.228 0.000 0.982 496 D CA 0.788 54.827 54.000 0.065 0.000 0.828 496 D CB -0.153 40.655 40.800 0.012 0.000 0.967 496 D HN 0.097 nan 8.370 nan 0.000 0.464 497 F N 0.401 120.377 119.950 0.043 0.000 2.134 497 F HA -0.098 4.710 4.527 0.469 0.000 0.299 497 F C 2.191 178.056 175.800 0.108 0.000 1.097 497 F CA 0.113 58.147 58.000 0.056 0.000 1.264 497 F CB -1.296 37.738 39.000 0.056 0.000 1.001 497 F HN -0.049 nan 8.300 nan 0.000 0.479 498 F N 1.736 121.799 119.950 0.188 0.000 2.084 498 F HA -0.199 4.611 4.527 0.471 0.000 0.296 498 F C 2.571 178.414 175.800 0.073 0.000 1.111 498 F CA 2.309 60.372 58.000 0.104 0.000 1.224 498 F CB -1.165 37.878 39.000 0.071 0.000 0.991 498 F HN 0.002 nan 8.300 nan 0.000 0.471 499 T N -1.161 113.225 114.554 -0.280 0.000 2.915 499 T HA 0.052 4.684 4.350 0.469 0.000 0.269 499 T C 2.023 176.612 174.700 -0.186 0.000 1.071 499 T CA 0.822 62.678 62.100 -0.406 0.000 1.132 499 T CB -1.042 67.665 68.868 -0.269 0.000 0.878 499 T HN 0.306 nan 8.240 nan 0.000 0.479 500 A N 1.609 124.394 122.820 -0.057 0.000 2.206 500 A HA 0.281 4.883 4.320 0.469 0.000 0.211 500 A C 1.790 179.360 177.584 -0.024 0.000 1.158 500 A CA 0.919 52.942 52.037 -0.024 0.000 0.761 500 A CB -0.651 18.362 19.000 0.022 0.000 0.801 500 A HN 0.729 nan 8.150 nan 0.000 0.473 501 T N -4.277 110.268 114.554 -0.015 0.000 2.769 501 T HA 0.790 5.421 4.350 0.469 0.000 0.258 501 T C 0.001 174.700 174.700 -0.001 0.000 1.008 501 T CA 0.564 62.670 62.100 0.009 0.000 1.021 501 T CB 0.974 69.880 68.868 0.063 0.000 1.788 501 T HN 1.091 nan 8.240 nan 0.000 0.577 502 E N 0.000 120.226 120.200 0.044 0.000 2.725 502 E HA 0.000 4.631 4.350 0.469 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