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 2giy_1_B DATA FIRST_RESID 219 DATA SEQUENCE VRGVTVRMET PEAILFSPGE TFSTNVSIHA IAHDDQTYSM DVVWLRFDVP DATA SEQUENCE TScAEMRIYE ScLYHPQLPE cLSPADAPcA ASTWTSRLAV RSYAGcSRTN DATA SEQUENCE PPPRcSAEAH MEPVPGLAWQ AASVNLEFRD ASPQHSGLYL CVVYVNDHIH DATA SEQUENCE AWGHITISTA AQYRNAVVEQ PLDIEGRG 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 219 V HA 0.000 nan 4.120 nan 0.000 0.244 219 V C 0.000 176.082 176.094 -0.020 0.000 1.182 219 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 219 V CB 0.000 31.753 31.823 -0.117 0.000 1.184 220 R N 1.280 121.789 120.500 0.015 0.000 2.810 220 R HA 1.007 5.347 4.340 -0.000 0.000 0.266 220 R C 0.714 177.111 176.300 0.162 0.000 1.061 220 R CA 0.473 56.633 56.100 0.100 0.000 0.943 220 R CB 0.770 31.111 30.300 0.068 0.000 1.237 220 R HN 2.372 nan 8.270 nan 0.000 0.459 221 G N -1.234 107.656 108.800 0.150 0.000 2.584 221 G HA2 0.162 4.122 3.960 -0.000 0.000 0.229 221 G HA3 0.162 4.122 3.960 -0.000 0.000 0.229 221 G C -0.556 174.406 174.900 0.104 0.000 1.320 221 G CA 0.060 45.246 45.100 0.143 0.000 0.891 221 G HN 1.730 nan 8.290 nan 0.000 0.573 222 V N -0.212 119.747 119.914 0.074 0.000 2.789 222 V HA 0.750 4.870 4.120 -0.000 0.000 0.311 222 V C 0.172 176.313 176.094 0.078 0.000 1.073 222 V CA -0.170 62.047 62.300 -0.138 0.000 0.921 222 V CB 2.097 33.607 31.823 -0.521 0.000 1.009 222 V HN 1.087 nan 8.190 nan 0.000 0.426 223 T N 3.154 117.692 114.554 -0.026 0.000 2.797 223 T HA 0.651 5.001 4.350 -0.000 0.000 0.279 223 T C -0.624 174.095 174.700 0.031 0.000 0.991 223 T CA -0.347 61.820 62.100 0.112 0.000 0.979 223 T CB 1.560 70.565 68.868 0.228 0.000 0.943 223 T HN 0.397 nan 8.240 nan 0.000 0.444 224 V N 4.086 124.044 119.914 0.074 0.000 2.487 224 V HA 0.580 4.700 4.120 -0.000 0.000 0.298 224 V C 0.019 176.136 176.094 0.037 0.000 1.028 224 V CA -0.929 61.392 62.300 0.035 0.000 0.860 224 V CB 1.743 33.584 31.823 0.031 0.000 0.991 224 V HN 0.699 nan 8.190 nan 0.000 0.427 225 R N 4.631 125.156 120.500 0.042 0.000 2.562 225 R HA 0.761 5.101 4.340 -0.000 0.000 0.298 225 R C -1.028 175.292 176.300 0.034 0.000 0.961 225 R CA -0.602 55.519 56.100 0.035 0.000 0.881 225 R CB 1.728 32.055 30.300 0.045 0.000 1.159 225 R HN 0.796 nan 8.270 nan 0.000 0.450 226 M N 3.125 122.719 119.600 -0.011 0.000 2.393 226 M HA 0.416 4.896 4.480 -0.000 0.000 0.316 226 M C -1.480 174.800 176.300 -0.034 0.000 1.087 226 M CA -0.516 54.767 55.300 -0.028 0.000 0.937 226 M CB 2.017 34.572 32.600 -0.075 0.000 1.668 226 M HN 0.540 nan 8.290 nan 0.000 0.438 227 E N 2.670 122.865 120.200 -0.008 0.000 2.256 227 E HA 0.577 4.927 4.350 -0.000 0.000 0.268 227 E C -1.378 175.220 176.600 -0.003 0.000 0.877 227 E CA -0.340 56.054 56.400 -0.010 0.000 0.757 227 E CB 2.446 32.160 29.700 0.023 0.000 1.183 227 E HN 0.763 nan 8.360 nan 0.000 0.418 228 T N 2.029 116.569 114.554 -0.023 0.000 3.128 228 T HA 0.381 4.731 4.350 -0.000 0.000 0.363 228 T C -2.807 171.878 174.700 -0.025 0.000 1.610 228 T CA -1.054 61.047 62.100 0.002 0.000 1.126 228 T CB 1.152 70.041 68.868 0.035 0.000 1.416 228 T HN 0.091 nan 8.240 nan 0.000 0.480 229 P HA 0.268 nan 4.420 nan 0.000 0.270 229 P C 0.502 177.784 177.300 -0.029 0.000 1.223 229 P CA -0.200 62.893 63.100 -0.013 0.000 0.785 229 P CB 0.371 32.075 31.700 0.007 0.000 0.923 230 E N 0.563 120.736 120.200 -0.044 0.000 2.489 230 E HA 0.312 4.662 4.350 -0.000 0.000 0.193 230 E C 0.028 176.680 176.600 0.088 0.000 1.057 230 E CA -0.276 56.083 56.400 -0.069 0.000 0.866 230 E CB 0.216 29.873 29.700 -0.070 0.000 0.916 230 E HN 0.360 nan 8.360 nan 0.000 0.500 231 A N 1.018 123.890 122.820 0.086 0.000 2.574 231 A HA 0.641 4.961 4.320 -0.000 0.000 0.297 231 A C -1.421 176.186 177.584 0.037 0.000 1.062 231 A CA -0.789 51.324 52.037 0.126 0.000 0.686 231 A CB 1.333 20.419 19.000 0.143 0.000 1.285 231 A HN 0.200 nan 8.150 nan 0.000 0.403 232 I N 2.804 123.391 120.570 0.029 0.000 2.503 232 I HA 0.254 4.424 4.170 -0.000 0.000 0.282 232 I C -1.102 174.943 176.117 -0.119 0.000 1.059 232 I CA -0.524 60.728 61.300 -0.081 0.000 1.081 232 I CB 1.567 39.499 38.000 -0.113 0.000 1.210 232 I HN 0.389 nan 8.210 nan 0.000 0.450 233 L N 7.069 128.184 121.223 -0.180 0.000 2.276 233 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 233 L C -0.342 176.380 176.870 -0.247 0.000 1.061 233 L CA -0.171 54.534 54.840 -0.225 0.000 0.807 233 L CB 0.662 42.578 42.059 -0.239 0.000 1.177 233 L HN 0.450 nan 8.230 nan 0.000 0.429 234 F N 0.442 120.190 119.950 -0.335 0.000 2.611 234 F HA 0.795 5.322 4.527 -0.000 0.000 0.324 234 F C -0.091 175.624 175.800 -0.143 0.000 1.061 234 F CA -0.922 56.864 58.000 -0.357 0.000 0.954 234 F CB 1.421 40.041 39.000 -0.633 0.000 1.301 234 F HN 0.273 nan 8.300 nan 0.000 0.482 235 S N 1.164 116.950 115.700 0.143 0.000 2.578 235 S HA 0.598 5.068 4.470 -0.000 0.000 0.301 235 S C -2.836 171.941 174.600 0.295 0.000 1.091 235 S CA -1.340 56.913 58.200 0.089 0.000 1.032 235 S CB 1.606 64.835 63.200 0.048 0.000 1.064 235 S HN 0.431 nan 8.310 nan 0.000 0.508 236 P HA 0.230 nan 4.420 nan 0.000 0.265 236 P C 0.884 178.299 177.300 0.191 0.000 1.193 236 P CA 0.968 64.220 63.100 0.253 0.000 0.765 236 P CB 0.250 32.044 31.700 0.157 0.000 0.823 237 G N 1.469 110.382 108.800 0.190 0.000 2.195 237 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 237 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 237 G C 0.201 175.173 174.900 0.121 0.000 0.984 237 G CA -0.021 45.156 45.100 0.127 0.000 0.633 237 G HN 0.637 nan 8.290 nan 0.000 0.525 238 E N 0.772 121.076 120.200 0.174 0.000 2.343 238 E HA 0.566 4.916 4.350 -0.000 0.000 0.269 238 E C -0.522 176.184 176.600 0.176 0.000 1.047 238 E CA -0.047 56.461 56.400 0.180 0.000 0.874 238 E CB 0.643 30.481 29.700 0.231 0.000 1.033 238 E HN 0.066 nan 8.360 nan 0.000 0.409 239 T N 4.737 119.376 114.554 0.141 0.000 2.779 239 T HA 0.508 4.858 4.350 -0.000 0.000 0.280 239 T C -1.039 173.752 174.700 0.151 0.000 0.987 239 T CA -0.470 61.659 62.100 0.048 0.000 0.966 239 T CB 0.150 69.013 68.868 -0.008 0.000 0.933 239 T HN 0.430 nan 8.240 nan 0.000 0.442 240 F N 0.078 119.998 119.950 -0.050 0.000 2.745 240 F HA 0.890 5.417 4.527 -0.000 0.000 0.316 240 F C -0.612 175.188 175.800 -0.000 0.000 1.155 240 F CA -1.263 56.719 58.000 -0.031 0.000 0.937 240 F CB 1.267 40.237 39.000 -0.050 0.000 1.361 240 F HN 0.443 nan 8.300 nan 0.000 0.472 241 S N -0.163 115.640 115.700 0.171 0.000 2.569 241 S HA 0.697 5.167 4.470 -0.000 0.000 0.280 241 S C -0.736 173.991 174.600 0.213 0.000 1.111 241 S CA -0.102 58.138 58.200 0.067 0.000 0.887 241 S CB 1.435 64.650 63.200 0.025 0.000 1.095 241 S HN 1.191 nan 8.310 nan 0.000 0.476 242 T N 1.250 115.894 114.554 0.150 0.000 2.828 242 T HA 0.389 4.739 4.350 -0.000 0.000 0.290 242 T C 0.047 174.846 174.700 0.165 0.000 1.019 242 T CA -0.420 61.793 62.100 0.188 0.000 1.031 242 T CB 0.332 69.312 68.868 0.186 0.000 1.001 242 T HN 0.577 nan 8.240 nan 0.000 0.531 243 N N 0.726 119.525 118.700 0.166 0.000 2.679 243 N HA 0.278 5.018 4.740 -0.000 0.000 0.302 243 N C -1.275 174.310 175.510 0.125 0.000 1.941 243 N CA -0.469 52.656 53.050 0.125 0.000 0.875 243 N CB 0.227 38.769 38.487 0.092 0.000 1.278 243 N HN 0.523 nan 8.380 nan 0.000 0.490 244 V N 0.480 120.497 119.914 0.172 0.000 2.546 244 V HA 0.393 4.512 4.120 -0.000 0.000 0.284 244 V C 0.477 176.617 176.094 0.076 0.000 1.050 244 V CA -0.532 61.852 62.300 0.139 0.000 0.981 244 V CB 1.257 33.203 31.823 0.206 0.000 0.990 244 V HN 0.426 nan 8.190 nan 0.000 0.474 245 S N 5.616 121.337 115.700 0.035 0.000 2.456 245 S HA 0.731 5.200 4.470 -0.000 0.000 0.316 245 S C -0.797 173.770 174.600 -0.054 0.000 1.089 245 S CA -0.561 57.630 58.200 -0.016 0.000 1.101 245 S CB 0.300 63.525 63.200 0.041 0.000 0.995 245 S HN 0.535 nan 8.310 nan 0.000 0.468 246 I N 5.610 126.080 120.570 -0.167 0.000 2.466 246 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 246 I C -0.484 175.453 176.117 -0.299 0.000 1.026 246 I CA -0.676 60.536 61.300 -0.147 0.000 1.078 246 I CB 1.657 39.597 38.000 -0.100 0.000 1.249 246 I HN 0.576 nan 8.210 nan 0.000 0.429 247 H N 4.614 123.663 119.070 -0.036 0.000 2.538 247 H HA 0.695 5.251 4.556 -0.000 0.000 0.353 247 H C -0.759 174.537 175.328 -0.053 0.000 1.109 247 H CA -0.755 55.270 56.048 -0.038 0.000 1.192 247 H CB 2.392 32.139 29.762 -0.026 0.000 1.555 247 H HN 0.664 nan 8.280 nan 0.000 0.518 248 A N 4.393 127.239 122.820 0.044 0.000 2.318 248 A HA 0.572 4.892 4.320 -0.000 0.000 0.317 248 A C -0.423 177.133 177.584 -0.046 0.000 1.159 248 A CA -0.646 51.373 52.037 -0.030 0.000 0.799 248 A CB 0.517 19.491 19.000 -0.044 0.000 1.194 248 A HN 0.623 nan 8.150 nan 0.000 0.479 249 I N 2.472 122.960 120.570 -0.136 0.000 2.382 249 I HA 0.467 4.637 4.170 -0.000 0.000 0.286 249 I C 0.515 176.355 176.117 -0.462 0.000 1.002 249 I CA -0.417 60.749 61.300 -0.223 0.000 1.135 249 I CB 1.881 39.765 38.000 -0.194 0.000 1.288 249 I HN 0.699 nan 8.210 nan 0.000 0.448 250 A N 5.445 128.084 122.820 -0.302 0.000 2.309 250 A HA 0.361 4.681 4.320 -0.000 0.000 0.290 250 A C 0.530 177.952 177.584 -0.271 0.000 1.206 250 A CA -0.366 51.507 52.037 -0.273 0.000 0.850 250 A CB -0.012 18.990 19.000 0.004 0.000 1.118 250 A HN 0.765 nan 8.150 nan 0.000 0.523 251 H N 1.366 120.440 119.070 0.005 0.000 2.551 251 H HA 0.052 4.608 4.556 -0.000 0.000 0.266 251 H C -0.228 175.115 175.328 0.025 0.000 0.964 251 H CA 1.147 57.204 56.048 0.014 0.000 1.180 251 H CB 0.313 30.080 29.762 0.008 0.000 1.408 251 H HN 0.907 nan 8.280 nan 0.000 0.563 252 D N -1.308 119.158 120.400 0.111 0.000 2.781 252 D HA 0.078 4.718 4.640 -0.000 0.000 0.295 252 D C 0.015 176.362 176.300 0.077 0.000 1.143 252 D CA -0.675 53.379 54.000 0.090 0.000 1.076 252 D CB 0.463 41.316 40.800 0.089 0.000 1.444 252 D HN -0.281 nan 8.370 nan 0.000 0.567 253 D N -0.600 119.842 120.400 0.070 0.000 2.358 253 D HA 0.038 4.678 4.640 -0.000 0.000 0.224 253 D C -0.103 176.242 176.300 0.075 0.000 1.123 253 D CA 0.016 54.055 54.000 0.066 0.000 0.833 253 D CB 0.417 41.246 40.800 0.048 0.000 0.946 253 D HN 0.196 nan 8.370 nan 0.000 0.505 254 Q N 1.042 120.898 119.800 0.094 0.000 2.340 254 Q HA 0.119 4.459 4.340 -0.000 0.000 0.249 254 Q C 0.854 176.942 176.000 0.146 0.000 0.957 254 Q CA 0.123 55.989 55.803 0.104 0.000 0.882 254 Q CB 1.126 29.929 28.738 0.107 0.000 1.235 254 Q HN 0.165 nan 8.270 nan 0.000 0.439 255 T N -0.392 114.228 114.554 0.109 0.000 2.849 255 T HA 0.554 4.904 4.350 -0.000 0.000 0.284 255 T C -0.280 174.525 174.700 0.176 0.000 1.004 255 T CA -0.446 61.701 62.100 0.079 0.000 1.021 255 T CB 0.432 69.309 68.868 0.015 0.000 1.013 255 T HN 0.521 nan 8.240 nan 0.000 0.527 256 Y N -1.409 118.899 120.300 0.014 0.000 2.609 256 Y HA 0.677 5.227 4.550 -0.000 0.000 0.336 256 Y C -0.618 175.292 175.900 0.016 0.000 1.129 256 Y CA -1.292 56.815 58.100 0.011 0.000 1.040 256 Y CB 0.859 39.311 38.460 -0.013 0.000 1.310 256 Y HN 0.928 nan 8.280 nan 0.000 0.460 257 S N 3.573 119.390 115.700 0.194 0.000 2.638 257 S HA 0.813 5.283 4.470 -0.000 0.000 0.298 257 S C -0.739 173.998 174.600 0.229 0.000 1.111 257 S CA -0.753 57.522 58.200 0.126 0.000 1.027 257 S CB 1.944 65.209 63.200 0.109 0.000 1.064 257 S HN 1.071 nan 8.310 nan 0.000 0.525 258 M N 1.734 121.459 119.600 0.207 0.000 2.433 258 M HA 0.481 4.960 4.480 -0.000 0.000 0.290 258 M C -2.456 174.014 176.300 0.285 0.000 1.173 258 M CA -0.293 55.134 55.300 0.212 0.000 0.905 258 M CB 2.033 34.702 32.600 0.115 0.000 1.692 258 M HN 0.764 nan 8.290 nan 0.000 0.462 259 D N 3.867 124.423 120.400 0.259 0.000 2.696 259 D HA 0.387 5.026 4.640 -0.000 0.000 0.251 259 D C -1.226 175.244 176.300 0.283 0.000 1.188 259 D CA -0.240 53.920 54.000 0.266 0.000 0.876 259 D CB 2.802 43.688 40.800 0.144 0.000 1.334 259 D HN 0.358 nan 8.370 nan 0.000 0.540 260 V N 2.512 122.594 119.914 0.280 0.000 2.350 260 V HA 0.276 4.396 4.120 -0.000 0.000 0.276 260 V C 0.234 176.439 176.094 0.186 0.000 1.028 260 V CA -0.573 61.841 62.300 0.191 0.000 0.860 260 V CB 1.524 33.471 31.823 0.206 0.000 0.990 260 V HN 0.279 nan 8.190 nan 0.000 0.453 261 V N 4.458 124.424 119.914 0.087 0.000 2.495 261 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 261 V C -0.812 175.222 176.094 -0.099 0.000 1.031 261 V CA -0.840 61.500 62.300 0.067 0.000 0.871 261 V CB 1.848 33.723 31.823 0.087 0.000 0.988 261 V HN 0.874 nan 8.190 nan 0.000 0.432 262 W N 4.837 126.163 121.300 0.044 0.000 2.433 262 W HA 0.765 5.425 4.660 -0.000 0.000 0.315 262 W C -0.506 175.949 176.519 -0.106 0.000 1.087 262 W CA -0.353 57.011 57.345 0.032 0.000 1.205 262 W CB 1.413 30.923 29.460 0.083 0.000 1.288 262 W HN 0.324 nan 8.180 nan 0.000 0.504 263 L N 3.764 125.044 121.223 0.096 0.000 2.362 263 L HA 0.654 4.994 4.340 -0.000 0.000 0.271 263 L C -0.094 176.639 176.870 -0.228 0.000 1.002 263 L CA -1.312 53.390 54.840 -0.230 0.000 0.818 263 L CB 2.078 43.866 42.059 -0.452 0.000 1.298 263 L HN 0.349 nan 8.230 nan 0.000 0.420 264 R N 1.987 122.164 120.500 -0.539 0.000 2.599 264 R HA 0.682 5.021 4.340 -0.000 0.000 0.295 264 R C -2.003 173.833 176.300 -0.775 0.000 0.963 264 R CA -0.440 55.271 56.100 -0.648 0.000 0.883 264 R CB 1.545 31.514 30.300 -0.552 0.000 1.171 264 R HN 0.423 nan 8.270 nan 0.000 0.450 265 F N 1.914 121.738 119.950 -0.211 0.000 2.540 265 F HA 0.243 4.769 4.527 -0.000 0.000 0.317 265 F C 0.302 176.053 175.800 -0.081 0.000 1.104 265 F CA -0.828 57.116 58.000 -0.094 0.000 0.913 265 F CB 1.717 40.690 39.000 -0.045 0.000 1.170 265 F HN 0.447 nan 8.300 nan 0.000 0.450 266 D N 2.095 122.571 120.400 0.126 0.000 2.382 266 D HA 0.232 4.872 4.640 -0.000 0.000 0.245 266 D C -1.022 175.328 176.300 0.084 0.000 1.120 266 D CA 0.190 54.236 54.000 0.078 0.000 0.890 266 D CB 1.547 42.378 40.800 0.053 0.000 1.201 266 D HN 0.293 nan 8.370 nan 0.000 0.433 267 V N 5.495 125.445 119.914 0.061 0.000 2.305 267 V HA 0.239 4.359 4.120 -0.000 0.000 0.275 267 V C -2.078 174.026 176.094 0.018 0.000 1.020 267 V CA -1.440 60.878 62.300 0.031 0.000 0.811 267 V CB 1.122 32.957 31.823 0.020 0.000 1.031 267 V HN 0.545 nan 8.190 nan 0.000 0.439 268 P HA 0.098 nan 4.420 nan 0.000 0.266 268 P C 1.250 178.551 177.300 0.001 0.000 1.195 268 P CA 0.299 63.404 63.100 0.008 0.000 0.768 268 P CB 0.630 32.333 31.700 0.004 0.000 0.838 269 T N 0.485 115.042 114.554 0.005 0.000 2.759 269 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 269 T C 1.701 176.401 174.700 0.000 0.000 1.042 269 T CA 2.069 64.171 62.100 0.004 0.000 1.140 269 T CB -0.621 68.251 68.868 0.007 0.000 0.864 269 T HN 0.595 nan 8.240 nan 0.000 0.455 270 S N 0.091 115.791 115.700 0.001 0.000 2.474 270 S HA -0.019 4.451 4.470 -0.000 0.000 0.235 270 S C 1.062 175.660 174.600 -0.003 0.000 0.997 270 S CA -0.067 58.133 58.200 0.000 0.000 0.949 270 S CB -0.969 62.232 63.200 0.002 0.000 0.766 270 S HN 0.464 nan 8.310 nan 0.000 0.517 271 c N 2.491 121.086 118.600 -0.009 0.000 2.632 271 c HA 0.678 5.248 4.570 -0.000 0.000 0.415 271 c C 1.977 176.056 174.090 -0.019 0.000 1.332 271 c CA -0.154 56.166 56.329 -0.015 0.000 1.874 271 c CB -0.116 42.380 42.510 -0.024 0.000 2.596 271 c HN 0.647 nan 8.230 nan 0.000 0.590 272 A N 2.934 125.746 122.820 -0.013 0.000 2.016 272 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 272 A C 0.726 178.295 177.584 -0.025 0.000 1.162 272 A CA 0.978 53.008 52.037 -0.011 0.000 0.662 272 A CB -0.018 18.982 19.000 -0.001 0.000 0.812 272 A HN 0.964 nan 8.150 nan 0.000 0.450 273 E N -2.104 118.077 120.200 -0.032 0.000 2.401 273 E HA 0.500 4.850 4.350 -0.000 0.000 0.280 273 E C -1.505 175.065 176.600 -0.050 0.000 1.039 273 E CA -1.014 55.356 56.400 -0.048 0.000 0.814 273 E CB 0.512 30.198 29.700 -0.024 0.000 1.275 273 E HN -0.065 nan 8.360 nan 0.000 0.448 274 M N 1.788 121.348 119.600 -0.067 0.000 2.180 274 M HA 0.381 4.861 4.480 -0.000 0.000 0.350 274 M C -0.558 175.701 176.300 -0.068 0.000 1.125 274 M CA -0.324 54.931 55.300 -0.075 0.000 1.031 274 M CB 1.061 33.611 32.600 -0.083 0.000 1.623 274 M HN 0.517 nan 8.290 nan 0.000 0.451 275 R N 3.669 124.131 120.500 -0.064 0.000 2.294 275 R HA 0.632 4.972 4.340 -0.000 0.000 0.319 275 R C -0.618 175.649 176.300 -0.055 0.000 0.984 275 R CA -0.508 55.590 56.100 -0.003 0.000 0.861 275 R CB 1.309 31.683 30.300 0.122 0.000 1.104 275 R HN 0.620 nan 8.270 nan 0.000 0.451 276 I N 3.967 124.526 120.570 -0.018 0.000 2.304 276 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 276 I C -0.448 175.754 176.117 0.142 0.000 1.018 276 I CA -0.762 60.500 61.300 -0.063 0.000 1.260 276 I CB 0.589 38.537 38.000 -0.088 0.000 1.390 276 I HN 0.384 nan 8.210 nan 0.000 0.475 277 Y N 5.903 126.121 120.300 -0.136 0.000 2.616 277 Y HA 0.037 4.587 4.550 -0.000 0.000 0.350 277 Y C 1.477 177.319 175.900 -0.098 0.000 1.119 277 Y CA -0.590 57.462 58.100 -0.079 0.000 1.467 277 Y CB -0.256 38.169 38.460 -0.059 0.000 1.287 277 Y HN 0.634 nan 8.280 nan 0.000 0.504 278 E N 1.289 121.528 120.200 0.066 0.000 2.049 278 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 278 E C 1.685 178.349 176.600 0.106 0.000 1.007 278 E CA 2.134 58.534 56.400 0.001 0.000 0.809 278 E CB 0.270 30.085 29.700 0.193 0.000 0.749 278 E HN 0.565 nan 8.360 nan 0.000 0.450 279 S N -0.285 115.508 115.700 0.155 0.000 2.383 279 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 279 S C 2.050 176.801 174.600 0.252 0.000 1.030 279 S CA 1.118 59.448 58.200 0.216 0.000 1.002 279 S CB -0.394 62.875 63.200 0.115 0.000 0.829 279 S HN 0.471 nan 8.310 nan 0.000 0.467 280 c N 1.377 120.082 118.600 0.175 0.000 2.419 280 c HA 0.062 4.632 4.570 -0.000 0.000 0.281 280 c C 2.386 176.525 174.090 0.082 0.000 1.336 280 c CA 0.260 56.680 56.329 0.151 0.000 1.770 280 c CB -1.566 41.048 42.510 0.172 0.000 1.929 280 c HN 0.556 nan 8.230 nan 0.000 0.509 281 L N -0.661 120.558 121.223 -0.007 0.000 2.079 281 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 281 L C 2.217 178.981 176.870 -0.176 0.000 1.081 281 L CA 1.818 56.589 54.840 -0.115 0.000 0.752 281 L CB -0.689 41.011 42.059 -0.599 0.000 0.896 281 L HN 0.384 nan 8.230 nan 0.000 0.433 282 Y N -2.123 118.122 120.300 -0.091 0.000 2.457 282 Y HA -0.013 4.537 4.550 -0.000 0.000 0.292 282 Y C 1.052 176.670 175.900 -0.470 0.000 1.125 282 Y CA 0.525 58.481 58.100 -0.240 0.000 1.254 282 Y CB 0.032 38.307 38.460 -0.308 0.000 1.012 282 Y HN 0.175 nan 8.280 nan 0.000 0.555 283 H N -0.244 118.931 119.070 0.175 0.000 2.514 283 H HA 0.201 4.757 4.556 -0.000 0.000 0.226 283 H C -2.132 173.182 175.328 -0.024 0.000 1.421 283 H CA -1.737 54.358 56.048 0.079 0.000 1.394 283 H CB 0.557 30.370 29.762 0.085 0.000 1.701 283 H HN 0.142 nan 8.280 nan 0.000 0.515 284 P HA -0.071 nan 4.420 nan 0.000 0.239 284 P C 0.871 178.037 177.300 -0.224 0.000 1.184 284 P CA 0.729 63.655 63.100 -0.290 0.000 0.760 284 P CB 0.544 31.709 31.700 -0.891 0.000 0.884 285 Q N -0.953 118.787 119.800 -0.101 0.000 2.356 285 Q HA 0.143 4.483 4.340 -0.000 0.000 0.205 285 Q C 0.564 176.546 176.000 -0.030 0.000 0.901 285 Q CA -0.178 55.580 55.803 -0.075 0.000 0.938 285 Q CB 0.051 28.763 28.738 -0.043 0.000 1.081 285 Q HN 0.281 nan 8.270 nan 0.000 0.517 286 L N 1.777 123.000 121.223 0.000 0.000 2.461 286 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 286 L C -1.295 175.575 176.870 0.000 0.000 1.197 286 L CA -1.086 53.757 54.840 0.005 0.000 0.836 286 L CB -0.185 41.890 42.059 0.028 0.000 1.105 286 L HN -0.089 nan 8.230 nan 0.000 0.477 287 P HA -0.221 nan 4.420 nan 0.000 0.215 287 P C 1.092 178.402 177.300 0.017 0.000 1.163 287 P CA 1.424 64.525 63.100 0.001 0.000 0.894 287 P CB 0.046 31.745 31.700 -0.002 0.000 0.791 288 E N -0.997 119.222 120.200 0.032 0.000 2.409 288 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 288 E C 1.412 178.079 176.600 0.112 0.000 1.024 288 E CA 1.054 57.492 56.400 0.064 0.000 0.861 288 E CB -1.270 28.462 29.700 0.054 0.000 0.788 288 E HN 0.278 nan 8.360 nan 0.000 0.521 289 c N 0.536 119.183 118.600 0.079 0.000 2.518 289 c HA 0.224 4.794 4.570 -0.000 0.000 0.283 289 c C 2.675 176.765 174.090 -0.001 0.000 1.351 289 c CA -0.198 56.176 56.329 0.075 0.000 1.745 289 c CB -0.741 41.799 42.510 0.050 0.000 2.107 289 c HN 0.350 nan 8.230 nan 0.000 0.502 290 L N 0.494 121.709 121.223 -0.015 0.000 2.141 290 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 290 L C 0.894 177.753 176.870 -0.019 0.000 1.094 290 L CA 1.215 56.035 54.840 -0.033 0.000 0.763 290 L CB -0.314 41.724 42.059 -0.035 0.000 0.908 290 L HN 0.194 nan 8.230 nan 0.000 0.437 291 S N 0.396 116.095 115.700 -0.001 0.000 2.060 291 S HA 0.276 4.746 4.470 -0.000 0.000 0.156 291 S C -2.307 172.308 174.600 0.025 0.000 1.690 291 S CA -0.999 57.203 58.200 0.004 0.000 1.238 291 S CB 0.667 63.872 63.200 0.008 0.000 1.150 291 S HN 0.040 nan 8.310 nan 0.000 0.437 292 P HA 0.122 nan 4.420 nan 0.000 0.264 292 P C 0.786 178.132 177.300 0.077 0.000 1.193 292 P CA -0.038 63.083 63.100 0.035 0.000 0.763 292 P CB 0.954 32.484 31.700 -0.283 0.000 0.810 293 A N 4.084 127.010 122.820 0.177 0.000 1.940 293 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 293 A C 1.532 179.173 177.584 0.095 0.000 1.176 293 A CA 1.570 53.677 52.037 0.116 0.000 0.631 293 A CB -0.911 18.155 19.000 0.110 0.000 0.814 293 A HN 0.531 nan 8.150 nan 0.000 0.446 294 D N -0.075 120.409 120.400 0.140 0.000 2.332 294 D HA 0.300 4.940 4.640 -0.000 0.000 0.244 294 D C 1.722 178.022 176.300 -0.001 0.000 1.136 294 D CA 0.751 54.795 54.000 0.074 0.000 0.884 294 D CB -0.125 40.745 40.800 0.117 0.000 0.906 294 D HN 0.452 nan 8.370 nan 0.000 0.520 295 A N 2.405 125.222 122.820 -0.006 0.000 1.724 295 A HA -0.282 4.038 4.320 -0.000 0.000 0.348 295 A C -0.103 177.457 177.584 -0.040 0.000 4.921 295 A CA 2.552 54.574 52.037 -0.025 0.000 1.023 295 A CB -2.318 16.680 19.000 -0.004 0.000 0.540 295 A HN 0.353 nan 8.150 nan 0.000 0.472 296 P HA 0.124 nan 4.420 nan 0.000 0.230 296 P C 0.531 177.810 177.300 -0.036 0.000 1.168 296 P CA 1.339 64.426 63.100 -0.022 0.000 0.793 296 P CB -0.209 31.485 31.700 -0.009 0.000 0.851 297 c N 0.827 119.398 118.600 -0.047 0.000 2.395 297 c HA 0.756 5.326 4.570 -0.000 0.000 0.315 297 c C 0.876 174.898 174.090 -0.113 0.000 1.399 297 c CA -0.592 55.701 56.329 -0.060 0.000 1.788 297 c CB -1.585 40.905 42.510 -0.033 0.000 2.564 297 c HN 0.235 nan 8.230 nan 0.000 0.552 298 A N 0.475 123.181 122.820 -0.192 0.000 2.449 298 A HA 0.843 5.163 4.320 -0.000 0.000 0.302 298 A C -0.597 176.706 177.584 -0.467 0.000 1.048 298 A CA -0.206 51.608 52.037 -0.372 0.000 0.708 298 A CB 0.805 19.448 19.000 -0.594 0.000 1.274 298 A HN 0.620 nan 8.150 nan 0.000 0.410 299 A N 1.449 123.899 122.820 -0.616 0.000 2.316 299 A HA 0.597 4.917 4.320 -0.000 0.000 0.324 299 A C 0.682 177.910 177.584 -0.593 0.000 1.375 299 A CA 0.205 51.681 52.037 -0.934 0.000 0.882 299 A CB -0.177 17.976 19.000 -1.412 0.000 1.152 299 A HN 1.823 nan 8.150 nan 0.000 0.512 300 S N 0.380 115.861 115.700 -0.365 0.000 2.679 300 S HA 0.376 4.846 4.470 -0.000 0.000 0.258 300 S C 0.465 175.066 174.600 0.002 0.000 1.068 300 S CA 0.557 58.647 58.200 -0.184 0.000 1.115 300 S CB 0.263 63.255 63.200 -0.347 0.000 1.078 300 S HN 0.924 nan 8.310 nan 0.000 0.603 301 T N 0.932 115.558 114.554 0.119 0.000 2.739 301 T HA 0.636 4.986 4.350 -0.000 0.000 0.303 301 T C -2.447 172.459 174.700 0.344 0.000 1.389 301 T CA -0.599 61.508 62.100 0.011 0.000 1.001 301 T CB 1.308 70.097 68.868 -0.131 0.000 1.436 301 T HN 0.708 nan 8.240 nan 0.000 0.500 302 W N 0.093 121.455 121.300 0.102 0.000 3.146 302 W HA 0.599 5.259 4.660 -0.000 0.000 0.319 302 W C 0.324 176.843 176.519 0.001 0.000 1.258 302 W CA -0.166 57.198 57.345 0.033 0.000 1.189 302 W CB 0.128 29.571 29.460 -0.028 0.000 1.412 302 W HN 0.736 nan 8.180 nan 0.000 0.567 303 T N -2.285 112.388 114.554 0.199 0.000 3.114 303 T HA 0.267 4.617 4.350 -0.000 0.000 0.240 303 T C 0.685 175.483 174.700 0.163 0.000 0.983 303 T CA 0.899 63.060 62.100 0.102 0.000 1.151 303 T CB -0.585 68.308 68.868 0.042 0.000 0.974 303 T HN 0.751 nan 8.240 nan 0.000 0.442 304 S N 1.053 116.828 115.700 0.126 0.000 2.549 304 S HA 0.699 5.169 4.470 -0.000 0.000 0.297 304 S C -0.719 173.909 174.600 0.048 0.000 1.115 304 S CA -1.075 57.169 58.200 0.073 0.000 1.059 304 S CB 1.727 64.933 63.200 0.010 0.000 1.046 304 S HN 0.426 nan 8.310 nan 0.000 0.506 305 R N 1.320 121.832 120.500 0.019 0.000 2.294 305 R HA 0.355 4.695 4.340 -0.000 0.000 0.319 305 R C 0.751 177.029 176.300 -0.037 0.000 0.984 305 R CA -0.789 55.282 56.100 -0.048 0.000 0.861 305 R CB 1.137 31.424 30.300 -0.022 0.000 1.104 305 R HN 0.640 nan 8.270 nan 0.000 0.451 306 L N 2.506 123.702 121.223 -0.045 0.000 2.042 306 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 306 L C 0.195 177.017 176.870 -0.080 0.000 1.076 306 L CA 1.956 56.768 54.840 -0.046 0.000 0.749 306 L CB 0.014 42.079 42.059 0.010 0.000 0.893 306 L HN 0.794 nan 8.230 nan 0.000 0.432 307 A N -2.431 120.399 122.820 0.016 0.000 2.608 307 A HA 0.673 4.993 4.320 -0.000 0.000 0.292 307 A C -1.575 176.155 177.584 0.243 0.000 1.066 307 A CA -0.348 51.677 52.037 -0.019 0.000 0.676 307 A CB 1.432 20.200 19.000 -0.387 0.000 1.277 307 A HN -0.128 nan 8.150 nan 0.000 0.413 308 V N 0.938 121.076 119.914 0.373 0.000 2.752 308 V HA 0.589 4.709 4.120 -0.000 0.000 0.302 308 V C -0.359 176.020 176.094 0.476 0.000 1.133 308 V CA -0.468 62.071 62.300 0.398 0.000 0.919 308 V CB 1.863 33.842 31.823 0.260 0.000 1.026 308 V HN 0.966 nan 8.190 nan 0.000 0.429 309 R N 2.444 123.161 120.500 0.362 0.000 2.393 309 R HA 0.727 5.067 4.340 -0.000 0.000 0.315 309 R C -0.633 175.683 176.300 0.026 0.000 0.952 309 R CA -0.089 56.052 56.100 0.069 0.000 0.842 309 R CB 1.606 31.822 30.300 -0.140 0.000 1.163 309 R HN 0.777 nan 8.270 nan 0.000 0.450 310 S N 3.012 118.637 115.700 -0.125 0.000 2.549 310 S HA 0.537 5.007 4.470 -0.000 0.000 0.297 310 S C -1.450 172.987 174.600 -0.272 0.000 1.115 310 S CA -0.465 57.713 58.200 -0.037 0.000 1.059 310 S CB 0.960 64.179 63.200 0.032 0.000 1.046 310 S HN 0.424 nan 8.310 nan 0.000 0.506 311 Y N 0.221 120.516 120.300 -0.010 0.000 2.512 311 Y HA 0.732 5.282 4.550 -0.000 0.000 0.348 311 Y C 0.036 175.902 175.900 -0.057 0.000 0.990 311 Y CA -1.035 57.037 58.100 -0.048 0.000 1.033 311 Y CB 1.758 40.182 38.460 -0.060 0.000 1.259 311 Y HN 0.796 nan 8.280 nan 0.000 0.461 312 A N 0.407 123.260 122.820 0.056 0.000 2.515 312 A HA 0.662 4.982 4.320 -0.000 0.000 0.298 312 A C 0.472 178.020 177.584 -0.060 0.000 1.059 312 A CA -0.407 51.627 52.037 -0.004 0.000 0.698 312 A CB 1.076 20.077 19.000 0.001 0.000 1.289 312 A HN 1.646 nan 8.150 nan 0.000 0.404 313 G N -0.154 108.591 108.800 -0.092 0.000 2.160 313 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.251 313 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.251 313 G C 0.437 175.217 174.900 -0.201 0.000 1.008 313 G CA 0.213 45.248 45.100 -0.108 0.000 0.724 313 G HN 1.279 nan 8.290 nan 0.000 0.514 314 c N 0.697 119.053 118.600 -0.407 0.000 2.656 314 c HA 0.815 5.385 4.570 -0.000 0.000 0.391 314 c C 1.123 174.843 174.090 -0.618 0.000 1.300 314 c CA 0.523 56.459 56.329 -0.655 0.000 2.302 314 c CB 0.743 42.491 42.510 -1.270 0.000 2.655 314 c HN 1.590 nan 8.230 nan 0.000 0.656 315 S N 0.945 116.465 115.700 -0.300 0.000 2.656 315 S HA 0.379 4.849 4.470 -0.000 0.000 0.265 315 S C 0.165 174.810 174.600 0.074 0.000 1.132 315 S CA -0.935 57.269 58.200 0.008 0.000 0.819 315 S CB 0.640 63.840 63.200 0.000 0.000 1.119 315 S HN 0.682 nan 8.310 nan 0.000 0.476 316 R N 0.403 120.960 120.500 0.095 0.000 2.105 316 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 316 R C 2.043 178.363 176.300 0.033 0.000 1.135 316 R CA 2.143 58.281 56.100 0.062 0.000 0.967 316 R CB -0.825 29.505 30.300 0.049 0.000 0.861 316 R HN 0.904 nan 8.270 nan 0.000 0.442 317 T N -3.126 111.440 114.554 0.021 0.000 3.081 317 T HA 0.040 4.390 4.350 -0.000 0.000 0.250 317 T C 0.602 175.300 174.700 -0.004 0.000 1.100 317 T CA 0.235 62.340 62.100 0.009 0.000 1.038 317 T CB 0.114 68.987 68.868 0.009 0.000 0.962 317 T HN -0.005 nan 8.240 nan 0.000 0.516 318 N N 1.994 120.684 118.700 -0.017 0.000 2.703 318 N HA 0.388 5.128 4.740 -0.000 0.000 0.283 318 N C -3.266 172.210 175.510 -0.057 0.000 1.851 318 N CA -1.907 51.121 53.050 -0.037 0.000 0.826 318 N CB 0.993 39.449 38.487 -0.053 0.000 1.239 318 N HN 0.089 nan 8.380 nan 0.000 0.495 319 P HA 0.075 nan 4.420 nan 0.000 0.265 319 P C -1.773 175.505 177.300 -0.037 0.000 1.187 319 P CA -0.732 62.358 63.100 -0.016 0.000 0.766 319 P CB 0.563 32.266 31.700 0.006 0.000 0.820 320 P HA -0.290 nan 4.420 nan 0.000 0.230 320 P C -1.270 176.056 177.300 0.043 0.000 1.124 320 P CA 3.047 66.066 63.100 -0.136 0.000 0.985 320 P CB -1.821 29.726 31.700 -0.255 0.000 0.774 321 P HA -0.165 nan 4.420 nan 0.000 0.214 321 P C 1.387 178.733 177.300 0.077 0.000 1.163 321 P CA 1.906 65.059 63.100 0.089 0.000 0.889 321 P CB -0.458 31.257 31.700 0.025 0.000 0.790 322 R N -0.558 119.960 120.500 0.031 0.000 2.152 322 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 322 R C 1.926 178.230 176.300 0.008 0.000 1.117 322 R CA 1.627 57.731 56.100 0.007 0.000 0.981 322 R CB -1.304 28.990 30.300 -0.009 0.000 0.870 322 R HN 0.369 nan 8.270 nan 0.000 0.451 323 c N -0.537 118.085 118.600 0.038 0.000 2.625 323 c HA 0.276 4.846 4.570 -0.000 0.000 0.285 323 c C 1.103 175.236 174.090 0.073 0.000 1.279 323 c CA -1.313 55.034 56.329 0.029 0.000 1.698 323 c CB -1.097 41.392 42.510 -0.034 0.000 1.821 323 c HN 0.171 nan 8.230 nan 0.000 0.600 324 S N 0.489 116.213 115.700 0.040 0.000 2.558 324 S HA 0.446 4.916 4.470 -0.000 0.000 0.293 324 S C 0.921 175.395 174.600 -0.209 0.000 1.292 324 S CA 0.616 58.670 58.200 -0.242 0.000 1.063 324 S CB 0.667 63.716 63.200 -0.252 0.000 0.831 324 S HN 0.887 nan 8.310 nan 0.000 0.499 325 A N 4.887 127.542 122.820 -0.276 0.000 2.018 325 A HA 0.506 4.826 4.320 -0.000 0.000 0.201 325 A C 0.255 177.737 177.584 -0.169 0.000 1.892 325 A CA -0.205 51.734 52.037 -0.162 0.000 0.962 325 A CB 0.070 19.014 19.000 -0.094 0.000 1.195 325 A HN 0.787 nan 8.150 nan 0.000 0.615 326 E N -1.624 118.464 120.200 -0.188 0.000 2.433 326 E HA 0.701 5.051 4.350 -0.000 0.000 0.273 326 E C -1.180 175.275 176.600 -0.241 0.000 0.950 326 E CA -0.719 55.567 56.400 -0.190 0.000 0.796 326 E CB 2.322 31.967 29.700 -0.091 0.000 1.330 326 E HN 0.627 nan 8.360 nan 0.000 0.455 327 A N 1.436 124.050 122.820 -0.345 0.000 2.589 327 A HA 0.620 4.940 4.320 -0.000 0.000 0.296 327 A C -1.653 175.710 177.584 -0.369 0.000 1.062 327 A CA -0.671 51.258 52.037 -0.180 0.000 0.686 327 A CB 1.390 20.338 19.000 -0.087 0.000 1.282 327 A HN 0.609 nan 8.150 nan 0.000 0.404 328 H N 0.710 119.941 119.070 0.269 0.000 2.930 328 H HA 0.722 5.278 4.556 -0.000 0.000 0.371 328 H C -1.096 174.258 175.328 0.044 0.000 1.169 328 H CA -0.537 55.593 56.048 0.137 0.000 1.157 328 H CB 2.130 31.933 29.762 0.070 0.000 1.789 328 H HN 0.802 nan 8.280 nan 0.000 0.547 329 M N 1.716 121.324 119.600 0.014 0.000 2.322 329 M HA 0.268 4.748 4.480 -0.000 0.000 0.286 329 M C -1.267 174.940 176.300 -0.155 0.000 1.111 329 M CA -0.490 54.661 55.300 -0.248 0.000 0.941 329 M CB 2.590 34.837 32.600 -0.589 0.000 1.671 329 M HN 0.553 nan 8.290 nan 0.000 0.470 330 E N 4.962 125.067 120.200 -0.158 0.000 2.383 330 E HA 0.253 4.603 4.350 -0.000 0.000 0.264 330 E C -2.296 174.227 176.600 -0.129 0.000 1.050 330 E CA -1.507 54.829 56.400 -0.108 0.000 0.896 330 E CB 0.370 30.017 29.700 -0.089 0.000 0.982 330 E HN 0.397 nan 8.360 nan 0.000 0.424 331 P HA 0.079 nan 4.420 nan 0.000 0.275 331 P C -0.899 176.355 177.300 -0.078 0.000 1.276 331 P CA 0.069 63.117 63.100 -0.086 0.000 0.782 331 P CB 0.544 32.210 31.700 -0.056 0.000 0.851 332 V N 6.403 126.260 119.914 -0.094 0.000 2.686 332 V HA 0.297 4.417 4.120 -0.000 0.000 0.306 332 V C -2.326 173.749 176.094 -0.031 0.000 1.065 332 V CA -2.155 60.113 62.300 -0.054 0.000 0.894 332 V CB 2.172 33.962 31.823 -0.056 0.000 1.004 332 V HN 0.376 nan 8.190 nan 0.000 0.424 333 P HA 0.204 nan 4.420 nan 0.000 0.260 333 P C 1.000 178.365 177.300 0.108 0.000 1.185 333 P CA 1.532 64.664 63.100 0.053 0.000 0.763 333 P CB 0.408 32.143 31.700 0.058 0.000 0.776 334 G N 2.006 110.793 108.800 -0.022 0.000 2.189 334 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 334 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 334 G C -0.044 174.677 174.900 -0.299 0.000 0.975 334 G CA -0.046 44.981 45.100 -0.122 0.000 0.644 334 G HN 0.568 nan 8.290 nan 0.000 0.537 335 L N 0.974 122.005 121.223 -0.321 0.000 2.326 335 L HA 0.809 5.149 4.340 -0.000 0.000 0.278 335 L C 0.333 176.924 176.870 -0.465 0.000 1.092 335 L CA 0.707 55.216 54.840 -0.552 0.000 0.810 335 L CB 1.310 43.059 42.059 -0.515 0.000 1.153 335 L HN 1.256 nan 8.230 nan 0.000 0.439 336 A N 3.301 125.801 122.820 -0.533 0.000 2.540 336 A HA 0.787 5.107 4.320 -0.000 0.000 0.291 336 A C -2.295 175.133 177.584 -0.260 0.000 1.083 336 A CA -0.285 51.531 52.037 -0.367 0.000 0.650 336 A CB 0.746 19.618 19.000 -0.213 0.000 1.292 336 A HN 0.949 nan 8.150 nan 0.000 0.435 337 W N -0.093 121.076 121.300 -0.218 0.000 3.213 337 W HA 0.694 5.354 4.660 -0.000 0.000 0.318 337 W C -0.943 175.504 176.519 -0.120 0.000 1.248 337 W CA -1.431 55.807 57.345 -0.179 0.000 1.187 337 W CB 0.041 29.407 29.460 -0.156 0.000 1.403 337 W HN 0.673 nan 8.180 nan 0.000 0.556 338 Q N 1.939 121.798 119.800 0.098 0.000 2.454 338 Q HA 0.465 4.805 4.340 -0.000 0.000 0.247 338 Q C 0.477 176.390 176.000 -0.145 0.000 1.028 338 Q CA 0.135 55.927 55.803 -0.019 0.000 0.910 338 Q CB 0.962 29.681 28.738 -0.032 0.000 1.276 338 Q HN 0.636 nan 8.270 nan 0.000 0.489 339 A N 1.067 123.813 122.820 -0.124 0.000 2.540 339 A HA 0.349 4.669 4.320 -0.000 0.000 0.239 339 A C 0.969 178.421 177.584 -0.221 0.000 1.061 339 A CA 0.693 52.620 52.037 -0.182 0.000 0.758 339 A CB -0.326 18.607 19.000 -0.112 0.000 0.991 339 A HN 1.176 nan 8.150 nan 0.000 0.502 340 A N 1.390 124.027 122.820 -0.305 0.000 2.861 340 A HA -0.116 4.204 4.320 -0.000 0.000 0.261 340 A C 0.866 178.314 177.584 -0.228 0.000 1.351 340 A CA 1.418 53.301 52.037 -0.257 0.000 0.904 340 A CB -2.122 16.794 19.000 -0.141 0.000 1.076 340 A HN 2.258 nan 8.150 nan 0.000 0.729 341 S N -1.500 114.005 115.700 -0.324 0.000 2.578 341 S HA 0.630 5.100 4.470 -0.000 0.000 0.301 341 S C 1.110 175.570 174.600 -0.233 0.000 1.091 341 S CA 0.093 58.179 58.200 -0.190 0.000 1.032 341 S CB 1.849 64.992 63.200 -0.095 0.000 1.064 341 S HN 1.573 nan 8.310 nan 0.000 0.508 342 V N 1.102 121.039 119.914 0.038 0.000 3.643 342 V HA 0.428 4.548 4.120 -0.000 0.000 0.280 342 V C 0.508 176.941 176.094 0.565 0.000 1.351 342 V CA -0.363 62.113 62.300 0.295 0.000 1.073 342 V CB -0.756 31.247 31.823 0.300 0.000 0.863 342 V HN 0.654 nan 8.190 nan 0.000 0.436 343 N N 1.801 120.699 118.700 0.330 0.000 2.525 343 N HA 0.463 5.203 4.740 -0.000 0.000 0.271 343 N C -0.613 174.953 175.510 0.094 0.000 1.194 343 N CA -0.019 53.189 53.050 0.265 0.000 0.964 343 N CB 1.691 40.274 38.487 0.159 0.000 1.126 343 N HN 0.358 nan 8.380 nan 0.000 0.452 344 L N 1.561 122.657 121.223 -0.211 0.000 2.325 344 L HA 0.378 4.718 4.340 -0.000 0.000 0.279 344 L C 0.583 177.200 176.870 -0.421 0.000 1.054 344 L CA -0.426 54.121 54.840 -0.489 0.000 0.804 344 L CB 1.027 42.520 42.059 -0.943 0.000 1.200 344 L HN 0.293 nan 8.230 nan 0.000 0.436 345 E N 2.308 122.184 120.200 -0.541 0.000 2.199 345 E HA 0.448 4.798 4.350 -0.000 0.000 0.269 345 E C -1.577 174.521 176.600 -0.837 0.000 0.899 345 E CA -0.594 55.507 56.400 -0.499 0.000 0.772 345 E CB 2.136 31.660 29.700 -0.294 0.000 1.155 345 E HN 0.247 nan 8.360 nan 0.000 0.408 346 F N 2.137 121.542 119.950 -0.909 0.000 2.375 346 F HA 0.385 4.912 4.527 -0.000 0.000 0.361 346 F C 0.126 175.491 175.800 -0.726 0.000 1.117 346 F CA -0.904 56.503 58.000 -0.989 0.000 1.037 346 F CB 0.982 39.069 39.000 -1.522 0.000 1.192 346 F HN 0.114 nan 8.300 nan 0.000 0.452 347 R N 1.244 121.531 120.500 -0.356 0.000 2.312 347 R HA 0.329 4.669 4.340 -0.000 0.000 0.311 347 R C -0.355 175.864 176.300 -0.134 0.000 1.004 347 R CA -0.668 55.310 56.100 -0.203 0.000 0.902 347 R CB 0.218 30.425 30.300 -0.155 0.000 1.073 347 R HN 0.546 nan 8.270 nan 0.000 0.457 348 D N 1.400 121.766 120.400 -0.058 0.000 2.737 348 D HA -0.196 4.444 4.640 -0.000 0.000 0.238 348 D C -0.806 175.521 176.300 0.046 0.000 1.157 348 D CA 0.838 54.847 54.000 0.015 0.000 0.694 348 D CB -0.460 40.356 40.800 0.026 0.000 1.021 348 D HN 0.700 nan 8.370 nan 0.000 0.420 349 A N 0.677 123.495 122.820 -0.004 0.000 2.466 349 A HA 0.535 4.855 4.320 -0.000 0.000 0.238 349 A C 0.860 178.640 177.584 0.328 0.000 1.074 349 A CA 0.600 52.630 52.037 -0.011 0.000 0.774 349 A CB 0.661 19.456 19.000 -0.341 0.000 1.015 349 A HN 0.954 nan 8.150 nan 0.000 0.498 350 S N 0.497 116.558 115.700 0.601 0.000 2.651 350 S HA 0.679 5.148 4.470 -0.000 0.000 0.279 350 S C -2.636 172.269 174.600 0.508 0.000 1.148 350 S CA -1.005 57.465 58.200 0.451 0.000 0.837 350 S CB 1.351 64.692 63.200 0.235 0.000 1.138 350 S HN 0.233 nan 8.310 nan 0.000 0.478 351 P HA -0.128 nan 4.420 nan 0.000 0.223 351 P C 1.455 178.865 177.300 0.184 0.000 1.144 351 P CA 1.289 64.519 63.100 0.216 0.000 0.783 351 P CB -0.149 31.613 31.700 0.103 0.000 0.771 352 Q N -0.801 119.051 119.800 0.086 0.000 2.226 352 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 352 Q C 1.073 177.053 176.000 -0.035 0.000 0.975 352 Q CA 1.598 57.373 55.803 -0.047 0.000 0.866 352 Q CB -1.043 27.577 28.738 -0.196 0.000 0.915 352 Q HN 0.380 nan 8.270 nan 0.000 0.440 353 H N 0.494 119.733 119.070 0.281 0.000 2.548 353 H HA 0.217 4.773 4.556 -0.000 0.000 0.268 353 H C 0.277 175.863 175.328 0.429 0.000 0.975 353 H CA 0.255 56.500 56.048 0.328 0.000 1.195 353 H CB 0.480 30.347 29.762 0.176 0.000 1.397 353 H HN 0.110 nan 8.280 nan 0.000 0.572 354 S N 0.787 116.804 115.700 0.528 0.000 2.549 354 S HA 0.403 4.873 4.470 -0.000 0.000 0.286 354 S C 0.851 175.658 174.600 0.345 0.000 1.314 354 S CA 0.398 58.861 58.200 0.438 0.000 1.062 354 S CB 0.835 64.176 63.200 0.236 0.000 0.865 354 S HN 0.705 nan 8.310 nan 0.000 0.498 355 G N 0.915 109.947 108.800 0.387 0.000 2.317 355 G HA2 0.356 4.315 3.960 -0.000 0.000 0.293 355 G HA3 0.356 4.315 3.960 -0.000 0.000 0.293 355 G C -2.134 172.963 174.900 0.328 0.000 1.287 355 G CA -0.984 44.269 45.100 0.254 0.000 0.850 355 G HN 0.638 nan 8.290 nan 0.000 0.515 356 L N 0.419 121.771 121.223 0.215 0.000 2.272 356 L HA 0.830 5.170 4.340 -0.000 0.000 0.289 356 L C -1.433 175.629 176.870 0.321 0.000 1.032 356 L CA -1.165 53.871 54.840 0.327 0.000 0.810 356 L CB 0.532 42.741 42.059 0.249 0.000 1.205 356 L HN 0.477 nan 8.230 nan 0.000 0.422 357 Y N 5.315 125.866 120.300 0.419 0.000 2.364 357 Y HA 0.653 5.203 4.550 -0.000 0.000 0.340 357 Y C -0.645 175.558 175.900 0.506 0.000 0.975 357 Y CA -0.767 57.621 58.100 0.480 0.000 1.089 357 Y CB 1.750 40.528 38.460 0.530 0.000 1.192 357 Y HN 0.400 nan 8.280 nan 0.000 0.454 358 L N 3.064 124.618 121.223 0.552 0.000 2.346 358 L HA 0.522 4.862 4.340 -0.000 0.000 0.276 358 L C -0.790 176.110 176.870 0.050 0.000 1.006 358 L CA -0.614 54.444 54.840 0.362 0.000 0.817 358 L CB 1.774 44.025 42.059 0.320 0.000 1.272 358 L HN 0.774 nan 8.230 nan 0.000 0.421 359 C N 4.509 123.681 119.300 -0.213 0.000 2.281 359 C HA 0.815 5.275 4.460 -0.000 0.000 0.323 359 C C -0.409 174.413 174.990 -0.280 0.000 1.270 359 C CA -0.480 58.107 59.018 -0.719 0.000 1.559 359 C CB 0.053 27.140 27.740 -1.089 0.000 2.239 359 C HN 0.543 nan 8.230 nan 0.000 0.488 360 V N 7.095 126.856 119.914 -0.255 0.000 2.448 360 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 360 V C -0.231 175.786 176.094 -0.129 0.000 1.025 360 V CA -0.470 61.733 62.300 -0.162 0.000 0.859 360 V CB 1.700 33.378 31.823 -0.241 0.000 0.988 360 V HN 0.666 nan 8.190 nan 0.000 0.431 361 V N 5.543 125.376 119.914 -0.135 0.000 2.347 361 V HA 0.445 4.565 4.120 -0.000 0.000 0.280 361 V C -0.844 175.193 176.094 -0.096 0.000 1.021 361 V CA -0.672 61.597 62.300 -0.052 0.000 0.847 361 V CB 0.910 32.706 31.823 -0.044 0.000 0.990 361 V HN 0.715 nan 8.190 nan 0.000 0.444 362 Y N 3.203 123.502 120.300 -0.002 0.000 2.361 362 Y HA 0.661 5.211 4.550 -0.000 0.000 0.332 362 Y C 0.162 176.030 175.900 -0.054 0.000 1.101 362 Y CA -0.772 57.334 58.100 0.010 0.000 1.137 362 Y CB 1.928 40.423 38.460 0.057 0.000 1.207 362 Y HN 0.344 nan 8.280 nan 0.000 0.463 363 V N 3.687 123.583 119.914 -0.031 0.000 2.525 363 V HA 0.245 4.365 4.120 -0.000 0.000 0.299 363 V C -0.549 175.548 176.094 0.006 0.000 1.034 363 V CA -1.440 60.723 62.300 -0.228 0.000 0.863 363 V CB 1.453 32.671 31.823 -1.009 0.000 0.999 363 V HN 0.943 nan 8.190 nan 0.000 0.423 364 N N 4.038 122.814 118.700 0.127 0.000 2.727 364 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 364 N C 0.263 175.907 175.510 0.224 0.000 1.048 364 N CA 1.228 54.381 53.050 0.173 0.000 0.714 364 N CB -0.759 37.832 38.487 0.173 0.000 0.959 364 N HN 0.978 nan 8.380 nan 0.000 0.544 365 D N -2.549 117.994 120.400 0.238 0.000 3.012 365 D HA -0.246 4.394 4.640 -0.000 0.000 0.222 365 D C -0.054 176.538 176.300 0.487 0.000 1.167 365 D CA 1.476 55.641 54.000 0.275 0.000 0.854 365 D CB -1.309 39.592 40.800 0.169 0.000 1.107 365 D HN 0.795 nan 8.370 nan 0.000 0.421 366 H N -0.272 119.048 119.070 0.417 0.000 2.667 366 H HA 0.532 5.088 4.556 -0.000 0.000 0.353 366 H C -0.144 175.394 175.328 0.351 0.000 1.072 366 H CA -0.686 55.599 56.048 0.394 0.000 1.214 366 H CB 0.702 30.663 29.762 0.331 0.000 1.600 366 H HN -0.048 nan 8.280 nan 0.000 0.527 367 I N 5.574 125.901 120.570 -0.404 0.000 2.662 367 I HA -0.071 4.098 4.170 -0.000 0.000 0.285 367 I C 0.954 176.847 176.117 -0.373 0.000 1.161 367 I CA 0.765 61.720 61.300 -0.574 0.000 1.415 367 I CB 0.420 37.999 38.000 -0.702 0.000 1.385 367 I HN 0.750 nan 8.210 nan 0.000 0.552 368 H N 4.983 123.877 119.070 -0.292 0.000 2.885 368 H HA 0.483 5.039 4.556 -0.000 0.000 0.260 368 H C 0.270 175.569 175.328 -0.047 0.000 0.985 368 H CA -0.003 55.965 56.048 -0.133 0.000 1.210 368 H CB 1.167 30.881 29.762 -0.081 0.000 1.466 368 H HN 0.737 nan 8.280 nan 0.000 0.493 369 A N 0.941 123.798 122.820 0.062 0.000 2.599 369 A HA 0.445 4.765 4.320 -0.000 0.000 0.294 369 A C -2.043 175.595 177.584 0.091 0.000 1.055 369 A CA -0.783 51.285 52.037 0.052 0.000 0.683 369 A CB 1.401 20.403 19.000 0.004 0.000 1.278 369 A HN 0.341 nan 8.150 nan 0.000 0.412 370 W N 0.722 121.960 121.300 -0.104 0.000 3.146 370 W HA 0.747 5.407 4.660 -0.000 0.000 0.319 370 W C -0.550 175.939 176.519 -0.051 0.000 1.258 370 W CA -0.589 56.680 57.345 -0.128 0.000 1.189 370 W CB 0.910 30.270 29.460 -0.168 0.000 1.412 370 W HN 1.717 nan 8.180 nan 0.000 0.567 371 G N 1.356 110.169 108.800 0.022 0.000 2.660 371 G HA2 0.644 4.604 3.960 -0.000 0.000 0.290 371 G HA3 0.644 4.604 3.960 -0.000 0.000 0.290 371 G C -1.842 173.189 174.900 0.218 0.000 1.432 371 G CA -0.863 44.125 45.100 -0.186 0.000 0.807 371 G HN 1.090 nan 8.290 nan 0.000 0.485 372 H N -1.157 117.978 119.070 0.109 0.000 2.690 372 H HA 0.758 5.314 4.556 -0.000 0.000 0.368 372 H C -1.484 173.988 175.328 0.240 0.000 1.150 372 H CA -1.200 55.012 56.048 0.273 0.000 1.174 372 H CB 2.108 32.075 29.762 0.341 0.000 1.684 372 H HN 0.428 nan 8.280 nan 0.000 0.538 373 I N 2.232 123.026 120.570 0.373 0.000 2.512 373 I HA 0.113 4.283 4.170 -0.000 0.000 0.287 373 I C -0.447 175.920 176.117 0.416 0.000 1.069 373 I CA -0.541 60.945 61.300 0.310 0.000 1.056 373 I CB 2.389 40.585 38.000 0.326 0.000 1.229 373 I HN 0.526 nan 8.210 nan 0.000 0.429 374 T N 7.076 121.850 114.554 0.367 0.000 2.727 374 T HA 0.496 4.845 4.350 -0.000 0.000 0.298 374 T C 0.074 174.981 174.700 0.345 0.000 0.942 374 T CA -0.041 62.287 62.100 0.380 0.000 0.997 374 T CB 0.067 69.134 68.868 0.331 0.000 0.917 374 T HN 0.277 nan 8.240 nan 0.000 0.487 375 I N 3.493 124.281 120.570 0.362 0.000 2.330 375 I HA 0.492 4.662 4.170 -0.000 0.000 0.286 375 I C 0.392 176.744 176.117 0.392 0.000 1.025 375 I CA -0.254 61.189 61.300 0.238 0.000 1.197 375 I CB 0.901 38.842 38.000 -0.099 0.000 1.358 375 I HN 0.524 nan 8.210 nan 0.000 0.467 376 S N 3.892 119.753 115.700 0.268 0.000 2.615 376 S HA 0.526 4.996 4.470 -0.000 0.000 0.269 376 S C -0.313 173.938 174.600 -0.581 0.000 1.161 376 S CA -0.595 57.621 58.200 0.027 0.000 0.817 376 S CB 1.721 65.015 63.200 0.155 0.000 1.131 376 S HN 0.656 nan 8.310 nan 0.000 0.467 377 T N 0.805 114.922 114.554 -0.728 0.000 2.828 377 T HA 0.613 4.963 4.350 -0.000 0.000 0.290 377 T C 1.643 176.179 174.700 -0.274 0.000 1.019 377 T CA -0.024 61.669 62.100 -0.678 0.000 1.031 377 T CB 0.698 69.299 68.868 -0.446 0.000 1.001 377 T HN 1.104 nan 8.240 nan 0.000 0.531 378 A N 1.579 124.269 122.820 -0.217 0.000 1.908 378 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 378 A C 2.667 180.236 177.584 -0.024 0.000 1.181 378 A CA 1.872 53.843 52.037 -0.111 0.000 0.627 378 A CB -1.567 17.362 19.000 -0.119 0.000 0.818 378 A HN 1.281 nan 8.150 nan 0.000 0.445 379 A N -0.960 121.832 122.820 -0.047 0.000 1.972 379 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 379 A C 2.027 179.619 177.584 0.012 0.000 1.169 379 A CA 1.703 53.732 52.037 -0.013 0.000 0.635 379 A CB -0.431 18.555 19.000 -0.025 0.000 0.810 379 A HN 0.673 nan 8.150 nan 0.000 0.446 380 Q N -2.337 117.466 119.800 0.005 0.000 2.392 380 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 380 Q C -0.235 175.796 176.000 0.053 0.000 0.917 380 Q CA -0.387 55.430 55.803 0.022 0.000 0.939 380 Q CB 0.083 28.828 28.738 0.012 0.000 1.063 380 Q HN 0.715 nan 8.270 nan 0.000 0.516 381 Y N 2.292 122.569 120.300 -0.038 0.000 2.620 381 Y HA -0.031 4.519 4.550 -0.000 0.000 0.330 381 Y C -0.335 175.571 175.900 0.010 0.000 1.186 381 Y CA 0.309 58.402 58.100 -0.012 0.000 1.467 381 Y CB 0.391 38.833 38.460 -0.031 0.000 1.262 381 Y HN -0.138 nan 8.280 nan 0.000 0.550 382 R N 4.921 124.980 120.500 -0.735 0.000 2.574 382 R HA 0.226 4.566 4.340 -0.000 0.000 0.288 382 R C -0.929 174.909 176.300 -0.771 0.000 1.004 382 R CA -1.088 54.699 56.100 -0.521 0.000 0.895 382 R CB 1.246 31.410 30.300 -0.228 0.000 1.191 382 R HN 0.785 nan 8.270 nan 0.000 0.444 383 N N 1.053 119.493 118.700 -0.433 0.000 2.458 383 N HA 0.061 4.800 4.740 -0.000 0.000 0.258 383 N C -0.530 174.911 175.510 -0.114 0.000 1.219 383 N CA 0.486 53.419 53.050 -0.196 0.000 0.902 383 N CB 1.049 39.549 38.487 0.023 0.000 1.076 383 N HN 0.551 nan 8.380 nan 0.000 0.455 384 A N 2.638 125.446 122.820 -0.020 0.000 2.274 384 A HA 0.493 4.813 4.320 -0.000 0.000 0.309 384 A C -0.194 177.385 177.584 -0.009 0.000 1.226 384 A CA -0.598 51.431 52.037 -0.012 0.000 0.853 384 A CB 0.670 19.705 19.000 0.059 0.000 1.146 384 A HN 0.387 nan 8.150 nan 0.000 0.518 385 V N 3.479 123.373 119.914 -0.033 0.000 2.495 385 V HA 0.315 4.435 4.120 -0.000 0.000 0.298 385 V C -0.126 175.960 176.094 -0.014 0.000 1.031 385 V CA -0.613 61.684 62.300 -0.005 0.000 0.871 385 V CB 1.711 33.545 31.823 0.018 0.000 0.988 385 V HN 0.613 nan 8.190 nan 0.000 0.432 386 V N 4.454 124.375 119.914 0.011 0.000 2.368 386 V HA 0.274 4.394 4.120 -0.000 0.000 0.266 386 V C 0.346 176.490 176.094 0.084 0.000 1.045 386 V CA -0.524 61.819 62.300 0.071 0.000 0.899 386 V CB 0.980 32.895 31.823 0.154 0.000 1.006 386 V HN 0.792 nan 8.190 nan 0.000 0.470 387 E N 5.254 125.505 120.200 0.084 0.000 1.996 387 E HA 0.297 4.647 4.350 -0.000 0.000 0.280 387 E C -0.392 176.228 176.600 0.033 0.000 1.092 387 E CA -0.298 56.121 56.400 0.031 0.000 0.862 387 E CB 1.143 30.825 29.700 -0.030 0.000 1.066 387 E HN 0.736 nan 8.360 nan 0.000 0.396 388 Q N 2.245 122.073 119.800 0.046 0.000 2.297 388 Q HA 0.550 4.890 4.340 -0.000 0.000 0.269 388 Q C -2.122 173.891 176.000 0.022 0.000 1.051 388 Q CA -1.835 54.006 55.803 0.063 0.000 0.869 388 Q CB -0.066 28.736 28.738 0.106 0.000 1.346 388 Q HN 0.199 nan 8.270 nan 0.000 0.457 389 P HA 0.102 nan 4.420 nan 0.000 0.275 389 P C -0.522 176.783 177.300 0.008 0.000 1.270 389 P CA -0.483 62.619 63.100 0.003 0.000 0.791 389 P CB 0.602 32.304 31.700 0.004 0.000 1.089 390 L N 0.619 121.841 121.223 -0.001 0.000 2.506 390 L HA -0.001 4.338 4.340 -0.000 0.000 0.281 390 L C 1.286 178.161 176.870 0.008 0.000 1.228 390 L CA -0.110 54.731 54.840 0.002 0.000 0.850 390 L CB -0.436 41.621 42.059 -0.003 0.000 1.110 390 L HN 0.524 nan 8.230 nan 0.000 0.496 391 D N 1.869 122.275 120.400 0.010 0.000 2.414 391 D HA 0.049 4.689 4.640 -0.000 0.000 0.259 391 D C 1.136 177.439 176.300 0.006 0.000 1.269 391 D CA -0.386 53.621 54.000 0.012 0.000 1.028 391 D CB 0.502 41.310 40.800 0.014 0.000 1.093 391 D HN 0.552 nan 8.370 nan 0.000 0.545 392 I N -4.063 116.510 120.570 0.005 0.000 3.083 392 I HA -0.020 4.149 4.170 -0.000 0.000 0.273 392 I C 0.921 177.038 176.117 0.000 0.000 1.297 392 I CA 0.885 62.185 61.300 0.001 0.000 1.452 392 I CB -0.484 37.516 38.000 0.000 0.000 1.078 392 I HN 0.251 nan 8.210 nan 0.000 0.484 393 E N 1.395 121.595 120.200 0.001 0.000 2.474 393 E HA 0.203 4.553 4.350 -0.000 0.000 0.195 393 E C 1.341 177.941 176.600 -0.000 0.000 1.039 393 E CA 0.387 56.787 56.400 0.001 0.000 0.881 393 E CB 0.455 30.156 29.700 0.002 0.000 0.970 393 E HN 0.708 nan 8.360 nan 0.000 0.486 394 G N 2.351 111.151 108.800 -0.000 0.000 2.143 394 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.248 394 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.248 394 G C 0.036 174.936 174.900 -0.001 0.000 0.991 394 G CA 0.007 45.106 45.100 -0.001 0.000 0.689 394 G HN 0.142 nan 8.290 nan 0.000 0.522 395 R N -0.055 120.446 120.500 0.002 0.000 2.428 395 R HA 0.612 4.951 4.340 -0.000 0.000 0.294 395 R C 0.749 177.052 176.300 0.004 0.000 1.000 395 R CA 0.163 56.264 56.100 0.003 0.000 0.960 395 R CB 1.465 31.768 30.300 0.005 0.000 1.076 395 R HN 0.303 nan 8.270 nan 0.000 0.475 396 G N 0.000 108.801 108.800 0.002 0.000 5.446 396 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 396 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 396 G CA 0.000 45.101 45.100 0.001 0.000 0.502 396 G HN 0.000 nan 8.290 nan 0.000 0.925