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 1ezl_1_C DATA FIRST_RESID 261 DATA SEQUENCE AEASVDIQGN DQMQFNTNAI TVDKSAKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 261 A HA 0.000 nan 4.320 nan 0.000 0.244 261 A C 0.000 177.556 177.584 -0.047 0.000 1.274 261 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 261 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 262 E N 0.036 120.232 120.200 -0.008 0.000 4.474 262 E HA -0.325 4.026 4.350 0.001 0.000 0.187 262 E C 0.722 177.365 176.600 0.071 0.000 1.300 262 E CA 3.703 60.115 56.400 0.021 0.000 2.301 262 E CB -1.566 28.134 29.700 0.001 0.000 1.864 262 E HN 2.070 nan 8.360 nan 0.000 0.361 263 A N 0.382 123.214 122.820 0.020 0.000 3.041 263 A HA 0.655 4.975 4.320 0.001 0.000 0.307 263 A C -0.139 177.253 177.584 -0.319 0.000 1.116 263 A CA 0.752 52.838 52.037 0.081 0.000 1.001 263 A CB 0.003 19.030 19.000 0.045 0.000 1.112 263 A HN 0.869 nan 8.150 nan 0.000 0.556 264 S N -1.507 113.922 115.700 -0.453 0.000 2.595 264 S HA 0.722 5.192 4.470 0.001 0.000 0.270 264 S C -1.334 172.979 174.600 -0.478 0.000 1.145 264 S CA -0.283 57.414 58.200 -0.838 0.000 0.825 264 S CB 1.521 64.435 63.200 -0.477 0.000 1.107 264 S HN 1.421 nan 8.310 nan 0.000 0.461 265 V N 0.577 120.198 119.914 -0.489 0.000 3.120 265 V HA 0.627 4.747 4.120 0.001 0.000 0.303 265 V C -2.129 173.806 176.094 -0.264 0.000 1.238 265 V CA -0.609 61.563 62.300 -0.212 0.000 1.008 265 V CB 2.294 34.103 31.823 -0.023 0.000 1.064 265 V HN 1.069 nan 8.190 nan 0.000 0.434 266 D N 5.258 125.553 120.400 -0.175 0.000 2.344 266 D HA 0.523 5.163 4.640 0.001 0.000 0.239 266 D C -0.595 175.625 176.300 -0.133 0.000 1.064 266 D CA -0.050 53.854 54.000 -0.160 0.000 0.829 266 D CB 1.737 42.477 40.800 -0.099 0.000 1.129 266 D HN 0.398 nan 8.370 nan 0.000 0.506 267 I N 1.555 122.027 120.570 -0.163 0.000 2.412 267 I HA 0.280 4.450 4.170 0.001 0.000 0.296 267 I C 0.221 176.374 176.117 0.061 0.000 0.987 267 I CA -0.655 60.592 61.300 -0.089 0.000 1.180 267 I CB 1.407 39.263 38.000 -0.240 0.000 1.340 267 I HN 0.110 nan 8.210 nan 0.000 0.455 268 Q N 3.523 123.417 119.800 0.157 0.000 2.331 268 Q HA 0.624 4.965 4.340 0.001 0.000 0.267 268 Q C -0.001 176.161 176.000 0.269 0.000 1.006 268 Q CA -0.611 55.307 55.803 0.192 0.000 0.818 268 Q CB 2.791 31.612 28.738 0.137 0.000 1.276 268 Q HN 0.876 nan 8.270 nan 0.000 0.450 269 G N 2.169 111.116 108.800 0.245 0.000 2.372 269 G HA2 0.445 4.406 3.960 0.001 0.000 0.323 269 G HA3 0.445 4.406 3.960 0.001 0.000 0.323 269 G C -0.611 174.348 174.900 0.100 0.000 1.152 269 G CA -0.403 44.744 45.100 0.078 0.000 0.906 269 G HN 0.653 nan 8.290 nan 0.000 0.460 270 N N 0.359 119.071 118.700 0.020 0.000 2.619 270 N HA 0.298 5.038 4.740 0.001 0.000 0.294 270 N C 0.041 175.651 175.510 0.166 0.000 1.279 270 N CA -1.062 52.065 53.050 0.128 0.000 0.867 270 N CB 1.171 39.712 38.487 0.090 0.000 1.329 270 N HN 0.146 nan 8.380 nan 0.000 0.557 271 D N -0.787 119.711 120.400 0.163 0.000 2.378 271 D HA -0.062 4.579 4.640 0.001 0.000 0.222 271 D C 0.517 176.830 176.300 0.021 0.000 0.980 271 D CA 0.868 54.930 54.000 0.103 0.000 0.907 271 D CB 0.078 40.928 40.800 0.084 0.000 0.899 271 D HN 0.495 nan 8.370 nan 0.000 0.527 272 Q N -0.527 119.273 119.800 0.000 0.000 2.360 272 Q HA 0.152 4.492 4.340 0.001 0.000 0.202 272 Q C 0.774 176.711 176.000 -0.105 0.000 0.915 272 Q CA -0.236 55.545 55.803 -0.037 0.000 0.943 272 Q CB 0.547 29.272 28.738 -0.021 0.000 1.064 272 Q HN 0.268 nan 8.270 nan 0.000 0.511 273 M N 0.720 120.219 119.600 -0.168 0.000 2.705 273 M HA -0.229 4.252 4.480 0.001 0.000 0.213 273 M C -1.373 174.687 176.300 -0.400 0.000 0.480 273 M CA 0.662 55.737 55.300 -0.375 0.000 0.656 273 M CB -0.688 31.695 32.600 -0.362 0.000 2.443 273 M HN 0.146 nan 8.290 nan 0.000 0.703 274 Q N -0.247 119.355 119.800 -0.330 0.000 2.397 274 Q HA 0.603 4.944 4.340 0.001 0.000 0.275 274 Q C -0.803 175.082 176.000 -0.191 0.000 1.090 274 Q CA -0.764 54.896 55.803 -0.239 0.000 0.809 274 Q CB 1.911 30.602 28.738 -0.079 0.000 1.362 274 Q HN 0.382 nan 8.270 nan 0.000 0.431 275 F N 1.399 121.323 119.950 -0.043 0.000 2.368 275 F HA 0.095 4.623 4.527 0.000 0.000 0.308 275 F C 1.662 177.501 175.800 0.066 0.000 1.198 275 F CA -0.466 57.566 58.000 0.053 0.000 1.130 275 F CB 0.719 39.843 39.000 0.206 0.000 1.300 275 F HN 0.666 nan 8.300 nan 0.000 0.537 276 N N -0.789 118.103 118.700 0.320 0.000 2.299 276 N HA 0.033 4.773 4.740 0.001 0.000 0.187 276 N C -0.124 175.490 175.510 0.173 0.000 1.099 276 N CA 0.281 53.442 53.050 0.185 0.000 0.867 276 N CB 0.587 39.151 38.487 0.129 0.000 0.974 276 N HN 0.466 nan 8.380 nan 0.000 0.477 277 T N -0.570 114.125 114.554 0.234 0.000 2.883 277 T HA 0.447 4.798 4.350 0.001 0.000 0.301 277 T C -1.004 173.906 174.700 0.351 0.000 1.158 277 T CA -0.659 61.576 62.100 0.225 0.000 1.007 277 T CB 1.081 70.048 68.868 0.165 0.000 1.186 277 T HN 0.098 nan 8.240 nan 0.000 0.499 278 N N 0.696 119.570 118.700 0.289 0.000 2.160 278 N HA 0.526 5.266 4.740 0.001 0.000 0.226 278 N C -0.729 174.932 175.510 0.251 0.000 1.256 278 N CA -0.354 52.837 53.050 0.234 0.000 0.890 278 N CB 1.429 39.976 38.487 0.100 0.000 1.116 278 N HN 0.636 nan 8.380 nan 0.000 0.517 279 A N 0.982 124.005 122.820 0.339 0.000 2.427 279 A HA 0.738 5.058 4.320 0.001 0.000 0.298 279 A C -1.338 176.396 177.584 0.249 0.000 1.036 279 A CA -0.419 51.785 52.037 0.279 0.000 0.701 279 A CB 1.054 20.146 19.000 0.154 0.000 1.250 279 A HN 0.106 nan 8.150 nan 0.000 0.412 280 I N 2.155 122.868 120.570 0.238 0.000 2.548 280 I HA 0.386 4.556 4.170 0.001 0.000 0.287 280 I C -0.027 176.112 176.117 0.037 0.000 1.103 280 I CA -0.443 60.909 61.300 0.087 0.000 1.049 280 I CB 2.672 40.675 38.000 0.006 0.000 1.232 280 I HN 0.703 nan 8.210 nan 0.000 0.429 281 T N 4.093 118.634 114.554 -0.021 0.000 2.758 281 T HA 0.655 5.006 4.350 0.001 0.000 0.285 281 T C -0.447 174.146 174.700 -0.177 0.000 0.981 281 T CA -0.584 61.490 62.100 -0.044 0.000 0.965 281 T CB 1.248 70.112 68.868 -0.006 0.000 0.927 281 T HN 0.194 nan 8.240 nan 0.000 0.448 282 V N 3.887 123.646 119.914 -0.258 0.000 2.509 282 V HA 0.309 4.430 4.120 0.001 0.000 0.284 282 V C 0.571 176.545 176.094 -0.200 0.000 1.047 282 V CA -0.747 61.279 62.300 -0.458 0.000 0.952 282 V CB 1.157 32.611 31.823 -0.615 0.000 0.988 282 V HN 1.014 nan 8.190 nan 0.000 0.469 283 D N 2.746 123.069 120.400 -0.129 0.000 2.351 283 D HA 0.170 4.810 4.640 0.001 0.000 0.251 283 D C 1.008 177.283 176.300 -0.041 0.000 1.137 283 D CA -0.176 53.794 54.000 -0.050 0.000 0.879 283 D CB 1.115 41.910 40.800 -0.008 0.000 1.181 283 D HN 0.556 nan 8.370 nan 0.000 0.448 284 K N 1.658 122.042 120.400 -0.026 0.000 2.001 284 K HA -0.267 4.053 4.320 0.001 0.000 0.223 284 K C 1.872 178.462 176.600 -0.017 0.000 1.055 284 K CA 2.367 58.644 56.287 -0.017 0.000 0.965 284 K CB -0.418 32.079 32.500 -0.005 0.000 0.730 284 K HN 0.528 nan 8.250 nan 0.000 0.449 285 S N 0.162 115.855 115.700 -0.012 0.000 2.423 285 S HA -0.158 4.312 4.470 0.001 0.000 0.238 285 S C 0.913 175.504 174.600 -0.016 0.000 1.028 285 S CA 0.690 58.883 58.200 -0.011 0.000 1.000 285 S CB -0.937 62.258 63.200 -0.007 0.000 0.797 285 S HN 0.468 nan 8.310 nan 0.000 0.487 286 A N 1.311 124.121 122.820 -0.016 0.000 2.488 286 A HA 0.422 4.743 4.320 0.001 0.000 0.249 286 A C 1.080 178.640 177.584 -0.040 0.000 1.083 286 A CA -0.403 51.623 52.037 -0.019 0.000 0.768 286 A CB 0.256 19.265 19.000 0.015 0.000 1.017 286 A HN 0.235 nan 8.150 nan 0.000 0.496 287 K N 0.137 120.509 120.400 -0.046 0.000 2.167 287 K HA -0.022 4.299 4.320 0.001 0.000 0.203 287 K C 0.753 177.301 176.600 -0.087 0.000 1.052 287 K CA 1.718 57.972 56.287 -0.054 0.000 0.956 287 K CB 0.044 32.517 32.500 -0.044 0.000 0.735 287 K HN 0.928 nan 8.250 nan 0.000 0.451 288 Q N -1.649 118.081 119.800 -0.118 0.000 2.482 288 Q HA 0.445 4.785 4.340 0.001 0.000 0.286 288 Q C -1.409 174.456 176.000 -0.225 0.000 1.007 288 Q CA -1.006 54.675 55.803 -0.203 0.000 0.801 288 Q CB 1.480 30.126 28.738 -0.153 0.000 1.455 288 Q HN -0.044 nan 8.270 nan 0.000 0.398 289 F N 0.779 120.355 119.950 -0.625 0.000 2.561 289 F HA 0.561 5.088 4.527 0.000 0.000 0.313 289 F C -1.314 174.235 175.800 -0.418 0.000 1.126 289 F CA -0.195 57.482 58.000 -0.538 0.000 0.918 289 F CB 2.440 41.071 39.000 -0.616 0.000 1.199 289 F HN 0.643 nan 8.300 nan 0.000 0.444 290 T N 5.107 119.159 114.554 -0.837 0.000 2.902 290 T HA 0.640 4.990 4.350 0.001 0.000 0.283 290 T C -0.961 173.271 174.700 -0.781 0.000 1.009 290 T CA -0.632 61.116 62.100 -0.587 0.000 1.051 290 T CB 1.767 70.372 68.868 -0.439 0.000 0.999 290 T HN 0.359 nan 8.240 nan 0.000 0.474 291 V N 3.898 123.498 119.914 -0.524 0.000 2.407 291 V HA 0.375 4.495 4.120 0.001 0.000 0.291 291 V C -0.512 175.307 176.094 -0.457 0.000 1.018 291 V CA -1.046 60.863 62.300 -0.652 0.000 0.842 291 V CB 1.407 32.561 31.823 -1.115 0.000 0.996 291 V HN 0.783 nan 8.190 nan 0.000 0.426 292 N N 4.735 123.209 118.700 -0.378 0.000 2.457 292 N HA 0.490 5.230 4.740 0.001 0.000 0.250 292 N C -0.814 174.579 175.510 -0.194 0.000 0.982 292 N CA -0.337 52.572 53.050 -0.234 0.000 0.941 292 N CB 2.433 40.807 38.487 -0.189 0.000 1.120 292 N HN 0.595 nan 8.380 nan 0.000 0.505 293 L N 1.822 122.972 121.223 -0.121 0.000 2.334 293 L HA 0.644 4.984 4.340 0.001 0.000 0.276 293 L C -0.048 176.853 176.870 0.052 0.000 1.014 293 L CA -0.282 54.545 54.840 -0.022 0.000 0.815 293 L CB 1.531 43.618 42.059 0.047 0.000 1.268 293 L HN 0.536 nan 8.230 nan 0.000 0.428 294 S N 2.145 117.905 115.700 0.100 0.000 2.595 294 S HA 0.509 4.979 4.470 0.001 0.000 0.281 294 S C -0.950 173.785 174.600 0.225 0.000 1.117 294 S CA -0.624 57.653 58.200 0.128 0.000 0.873 294 S CB 1.359 64.606 63.200 0.078 0.000 1.108 294 S HN 0.845 nan 8.310 nan 0.000 0.477 295 H N 2.338 121.463 119.070 0.091 0.000 2.340 295 H HA 0.499 5.055 4.556 0.000 0.000 0.233 295 H C -2.748 172.611 175.328 0.051 0.000 1.435 295 H CA -2.190 53.916 56.048 0.096 0.000 1.389 295 H CB 0.355 30.146 29.762 0.047 0.000 1.491 295 H HN 0.484 nan 8.280 nan 0.000 0.518 296 P HA 0.267 nan 4.420 nan 0.000 0.271 296 P C 0.642 178.026 177.300 0.140 0.000 1.233 296 P CA 1.033 64.219 63.100 0.143 0.000 0.795 296 P CB 1.056 32.828 31.700 0.120 0.000 0.936 297 G N 0.679 109.499 108.800 0.033 0.000 2.352 297 G HA2 -0.135 3.826 3.960 0.001 0.000 0.324 297 G HA3 -0.135 3.826 3.960 0.001 0.000 0.324 297 G C -0.071 174.787 174.900 -0.071 0.000 1.249 297 G CA -0.178 44.925 45.100 0.006 0.000 1.053 297 G HN 0.506 nan 8.290 nan 0.000 0.492 298 N N -0.618 118.041 118.700 -0.068 0.000 2.145 298 N HA 0.161 4.902 4.740 0.001 0.000 0.219 298 N C 0.507 175.964 175.510 -0.088 0.000 1.266 298 N CA 0.017 53.023 53.050 -0.074 0.000 0.902 298 N CB 0.983 39.450 38.487 -0.033 0.000 1.078 298 N HN 0.464 nan 8.380 nan 0.000 0.513 299 L N 3.470 124.633 121.223 -0.099 0.000 2.326 299 L HA 0.362 4.702 4.340 0.001 0.000 0.278 299 L C -1.765 175.037 176.870 -0.113 0.000 1.092 299 L CA -1.461 53.335 54.840 -0.073 0.000 0.810 299 L CB 0.759 42.804 42.059 -0.023 0.000 1.153 299 L HN -0.160 nan 8.230 nan 0.000 0.439 300 P HA 0.007 nan 4.420 nan 0.000 0.288 300 P C 0.076 177.370 177.300 -0.010 0.000 1.291 300 P CA -0.325 62.749 63.100 -0.043 0.000 0.766 300 P CB 1.028 32.727 31.700 -0.001 0.000 1.242 301 K N 0.057 120.481 120.400 0.040 0.000 2.103 301 K HA -0.099 4.221 4.320 0.001 0.000 0.204 301 K C 1.803 178.547 176.600 0.239 0.000 1.052 301 K CA 1.196 57.550 56.287 0.112 0.000 0.945 301 K CB -0.386 32.188 32.500 0.124 0.000 0.722 301 K HN 0.434 nan 8.250 nan 0.000 0.443 302 N N 0.193 119.026 118.700 0.222 0.000 2.573 302 N HA -0.101 4.639 4.740 0.001 0.000 0.187 302 N C 1.095 176.850 175.510 0.408 0.000 1.107 302 N CA 0.981 54.215 53.050 0.308 0.000 0.918 302 N CB 0.302 38.889 38.487 0.167 0.000 0.966 302 N HN 0.041 nan 8.380 nan 0.000 0.448 303 V N -0.919 119.151 119.914 0.260 0.000 3.371 303 V HA 0.270 4.390 4.120 0.001 0.000 0.246 303 V C 0.669 176.706 176.094 -0.095 0.000 1.303 303 V CA 0.388 62.809 62.300 0.202 0.000 1.156 303 V CB 0.169 32.047 31.823 0.092 0.000 0.929 303 V HN 0.256 nan 8.190 nan 0.000 0.459 304 M N 1.183 120.604 119.600 -0.298 0.000 3.637 304 M HA 0.545 5.025 4.480 0.001 0.000 0.452 304 M C 0.177 176.093 176.300 -0.639 0.000 1.718 304 M CA -0.398 54.600 55.300 -0.503 0.000 0.690 304 M CB 0.391 32.881 32.600 -0.183 0.000 1.448 304 M HN 0.140 nan 8.290 nan 0.000 0.524 305 G N 0.743 109.109 108.800 -0.723 0.000 2.403 305 G HA2 0.475 4.435 3.960 0.001 0.000 0.259 305 G HA3 0.475 4.435 3.960 0.001 0.000 0.259 305 G C -0.975 173.911 174.900 -0.023 0.000 1.244 305 G CA -0.112 44.903 45.100 -0.142 0.000 0.849 305 G HN 0.570 nan 8.290 nan 0.000 0.532 306 H N 0.809 119.944 119.070 0.109 0.000 2.529 306 H HA 0.315 4.871 4.556 0.001 0.000 0.348 306 H C 0.180 175.657 175.328 0.249 0.000 1.079 306 H CA -0.844 55.279 56.048 0.126 0.000 1.198 306 H CB 1.611 31.326 29.762 -0.078 0.000 1.521 306 H HN 0.744 nan 8.280 nan 0.000 0.514 307 N N 0.752 119.709 118.700 0.428 0.000 2.531 307 N HA 0.348 5.088 4.740 0.001 0.000 0.290 307 N C -1.158 174.648 175.510 0.494 0.000 1.257 307 N CA -0.876 52.416 53.050 0.404 0.000 0.863 307 N CB 2.490 41.188 38.487 0.351 0.000 1.320 307 N HN 0.435 nan 8.380 nan 0.000 0.538 308 W N 1.166 122.604 121.300 0.230 0.000 2.554 308 W HA 0.535 5.195 4.660 0.000 0.000 0.324 308 W C -1.990 174.544 176.519 0.026 0.000 1.018 308 W CA -0.407 57.039 57.345 0.169 0.000 1.243 308 W CB 1.062 30.551 29.460 0.048 0.000 1.345 308 W HN 0.270 nan 8.180 nan 0.000 0.441 309 V N 7.390 126.950 119.914 -0.590 0.000 2.604 309 V HA 0.527 4.647 4.120 0.001 0.000 0.305 309 V C -0.950 174.361 176.094 -1.306 0.000 1.043 309 V CA -1.016 60.858 62.300 -0.709 0.000 0.888 309 V CB 1.478 32.928 31.823 -0.622 0.000 0.995 309 V HN 0.434 nan 8.190 nan 0.000 0.429 310 L N 4.280 124.987 121.223 -0.860 0.000 2.342 310 L HA 0.991 5.331 4.340 0.001 0.000 0.271 310 L C -0.075 176.670 176.870 -0.208 0.000 1.008 310 L CA 0.503 54.949 54.840 -0.657 0.000 0.818 310 L CB 2.077 43.797 42.059 -0.564 0.000 1.296 310 L HN 0.999 nan 8.230 nan 0.000 0.427 311 S N 0.350 116.083 115.700 0.055 0.000 2.636 311 S HA 0.565 5.035 4.470 0.001 0.000 0.266 311 S C -0.629 174.150 174.600 0.299 0.000 1.147 311 S CA -0.298 58.030 58.200 0.214 0.000 0.815 311 S CB 0.533 63.901 63.200 0.279 0.000 1.119 311 S HN 0.929 nan 8.310 nan 0.000 0.470 312 T N -0.652 114.033 114.554 0.219 0.000 2.860 312 T HA 0.601 4.952 4.350 0.001 0.000 0.299 312 T C 1.634 176.342 174.700 0.012 0.000 1.045 312 T CA -0.207 61.905 62.100 0.020 0.000 1.071 312 T CB 0.565 69.399 68.868 -0.056 0.000 0.985 312 T HN 1.493 nan 8.240 nan 0.000 0.537 313 A N 1.394 124.178 122.820 -0.061 0.000 2.019 313 A HA 0.192 4.512 4.320 0.001 0.000 0.219 313 A C 2.519 180.061 177.584 -0.070 0.000 1.164 313 A CA 1.436 53.441 52.037 -0.053 0.000 0.644 313 A CB -1.293 17.665 19.000 -0.070 0.000 0.805 313 A HN 1.174 nan 8.150 nan 0.000 0.449 314 A N -0.828 121.952 122.820 -0.067 0.000 2.016 314 A HA -0.056 4.265 4.320 0.001 0.000 0.217 314 A C 1.615 179.167 177.584 -0.055 0.000 1.162 314 A CA 1.402 53.402 52.037 -0.061 0.000 0.662 314 A CB -0.204 18.764 19.000 -0.053 0.000 0.812 314 A HN 0.410 nan 8.150 nan 0.000 0.450 315 D N -1.013 119.368 120.400 -0.031 0.000 2.349 315 D HA 0.023 4.663 4.640 0.001 0.000 0.215 315 D C 1.665 177.926 176.300 -0.066 0.000 1.016 315 D CA 0.242 54.230 54.000 -0.020 0.000 0.870 315 D CB 0.036 40.857 40.800 0.035 0.000 0.917 315 D HN 0.531 nan 8.370 nan 0.000 0.524 316 M N 0.430 119.944 119.600 -0.144 0.000 2.073 316 M HA -0.292 4.188 4.480 0.001 0.000 0.258 316 M C 2.053 178.060 176.300 -0.487 0.000 1.070 316 M CA 1.694 56.729 55.300 -0.441 0.000 1.103 316 M CB 0.136 32.456 32.600 -0.468 0.000 1.321 316 M HN -0.196 nan 8.290 nan 0.000 0.405 317 Q N 0.073 119.695 119.800 -0.298 0.000 2.224 317 Q HA -0.032 4.308 4.340 0.001 0.000 0.203 317 Q C 1.763 177.663 176.000 -0.166 0.000 0.970 317 Q CA 1.924 57.587 55.803 -0.233 0.000 0.865 317 Q CB -0.720 27.922 28.738 -0.160 0.000 0.922 317 Q HN 0.682 nan 8.270 nan 0.000 0.445 318 G N -1.247 107.477 108.800 -0.126 0.000 2.430 318 G HA2 -0.091 3.869 3.960 0.001 0.000 0.216 318 G HA3 -0.091 3.869 3.960 0.001 0.000 0.216 318 G C 1.353 176.220 174.900 -0.054 0.000 1.146 318 G CA 0.680 45.737 45.100 -0.072 0.000 0.793 318 G HN 0.286 nan 8.290 nan 0.000 0.537 319 V N 0.407 120.287 119.914 -0.057 0.000 2.407 319 V HA -0.096 4.025 4.120 0.001 0.000 0.245 319 V C 2.942 179.048 176.094 0.019 0.000 1.041 319 V CA 1.040 63.356 62.300 0.028 0.000 1.040 319 V CB 0.016 31.941 31.823 0.169 0.000 0.671 319 V HN 0.211 nan 8.190 nan 0.000 0.455 320 V N -0.326 119.523 119.914 -0.109 0.000 2.407 320 V HA -0.276 3.845 4.120 0.001 0.000 0.248 320 V C 2.586 178.644 176.094 -0.059 0.000 1.055 320 V CA 2.684 64.932 62.300 -0.087 0.000 1.049 320 V CB -0.663 31.022 31.823 -0.231 0.000 0.662 320 V HN 0.585 nan 8.190 nan 0.000 0.455 321 T N -0.656 113.852 114.554 -0.075 0.000 2.770 321 T HA -0.143 4.207 4.350 0.001 0.000 0.263 321 T C 1.587 176.273 174.700 -0.025 0.000 1.039 321 T CA 1.564 63.630 62.100 -0.056 0.000 1.142 321 T CB -0.289 68.541 68.868 -0.064 0.000 0.868 321 T HN 0.466 nan 8.240 nan 0.000 0.435 322 D N 0.535 120.927 120.400 -0.013 0.000 2.269 322 D HA 0.042 4.682 4.640 0.001 0.000 0.208 322 D C 2.156 178.471 176.300 0.025 0.000 0.963 322 D CA 0.744 54.746 54.000 0.003 0.000 0.864 322 D CB -0.568 40.233 40.800 0.002 0.000 0.936 322 D HN 0.465 nan 8.370 nan 0.000 0.505 323 G N 0.461 109.286 108.800 0.040 0.000 2.394 323 G HA2 -0.205 3.755 3.960 0.001 0.000 0.215 323 G HA3 -0.205 3.755 3.960 0.001 0.000 0.215 323 G C 1.516 176.490 174.900 0.124 0.000 1.165 323 G CA 0.224 45.376 45.100 0.087 0.000 0.784 323 G HN 0.107 nan 8.290 nan 0.000 0.535 324 M N 1.182 120.805 119.600 0.038 0.000 2.065 324 M HA -0.097 4.384 4.480 0.001 0.000 0.259 324 M C 2.941 179.289 176.300 0.080 0.000 1.069 324 M CA 1.843 57.138 55.300 -0.008 0.000 1.110 324 M CB -0.727 31.826 32.600 -0.079 0.000 1.328 324 M HN 0.314 nan 8.290 nan 0.000 0.405 325 A N -0.600 122.244 122.820 0.039 0.000 1.883 325 A HA -0.179 4.142 4.320 0.001 0.000 0.217 325 A C 2.208 179.816 177.584 0.041 0.000 1.186 325 A CA 2.398 54.454 52.037 0.033 0.000 0.624 325 A CB -1.086 17.921 19.000 0.010 0.000 0.822 325 A HN 0.601 nan 8.150 nan 0.000 0.444 326 S N -1.160 114.567 115.700 0.044 0.000 2.420 326 S HA 0.253 4.723 4.470 0.001 0.000 0.237 326 S C 1.182 175.742 174.600 -0.066 0.000 1.023 326 S CA 1.109 59.311 58.200 0.003 0.000 0.991 326 S CB -0.779 62.425 63.200 0.007 0.000 0.792 326 S HN 1.892 nan 8.310 nan 0.000 0.488 327 G N 0.067 108.810 108.800 -0.094 0.000 2.699 327 G HA2 -0.130 3.830 3.960 0.001 0.000 0.686 327 G HA3 -0.130 3.830 3.960 0.001 0.000 0.686 327 G C 0.030 174.373 174.900 -0.929 0.000 1.301 327 G CA -0.258 44.585 45.100 -0.428 0.000 0.816 327 G HN 0.272 nan 8.290 nan 0.000 0.595 328 L N 0.133 120.665 121.223 -1.151 0.000 2.083 328 L HA 0.064 4.404 4.340 0.001 0.000 0.209 328 L C 2.230 178.852 176.870 -0.414 0.000 1.083 328 L CA 3.022 57.295 54.840 -0.946 0.000 0.752 328 L CB -0.429 41.343 42.059 -0.480 0.000 0.899 328 L HN 0.753 nan 8.230 nan 0.000 0.433 329 D N -0.718 119.505 120.400 -0.295 0.000 2.178 329 D HA -0.133 4.507 4.640 0.001 0.000 0.202 329 D C 1.260 177.493 176.300 -0.111 0.000 0.974 329 D CA 0.885 54.795 54.000 -0.149 0.000 0.841 329 D CB 0.121 40.855 40.800 -0.109 0.000 0.953 329 D HN 0.115 nan 8.370 nan 0.000 0.478 330 K N 0.888 121.203 120.400 -0.143 0.000 2.577 330 K HA 0.076 4.397 4.320 0.001 0.000 0.210 330 K C -0.214 176.362 176.600 -0.040 0.000 1.048 330 K CA -0.128 56.117 56.287 -0.070 0.000 1.188 330 K CB 0.218 32.683 32.500 -0.059 0.000 0.910 330 K HN 0.007 nan 8.250 nan 0.000 0.483 331 D N -0.119 120.248 120.400 -0.055 0.000 2.983 331 D HA -0.240 4.401 4.640 0.001 0.000 0.225 331 D C -0.680 175.699 176.300 0.131 0.000 1.174 331 D CA 0.635 54.664 54.000 0.048 0.000 0.831 331 D CB -1.262 39.616 40.800 0.129 0.000 1.104 331 D HN 0.314 nan 8.370 nan 0.000 0.421 332 Y N -2.345 117.954 120.300 -0.001 0.000 3.689 332 Y HA -0.259 4.292 4.550 0.001 0.000 0.221 332 Y C 0.194 176.091 175.900 -0.005 0.000 1.247 332 Y CA 0.647 58.725 58.100 -0.036 0.000 1.671 332 Y CB -1.274 37.141 38.460 -0.075 0.000 1.521 332 Y HN 0.346 nan 8.280 nan 0.000 0.632 333 L N 0.211 121.497 121.223 0.106 0.000 2.445 333 L HA 0.346 4.686 4.340 0.001 0.000 0.262 333 L C 0.067 176.939 176.870 0.002 0.000 0.974 333 L CA -1.145 53.721 54.840 0.043 0.000 0.822 333 L CB 2.198 44.239 42.059 -0.030 0.000 1.339 333 L HN -0.006 nan 8.230 nan 0.000 0.409 334 K N 4.193 124.591 120.400 -0.004 0.000 2.339 334 K HA 0.322 4.642 4.320 0.001 0.000 0.286 334 K C -2.397 174.187 176.600 -0.026 0.000 1.050 334 K CA -1.270 55.012 56.287 -0.009 0.000 0.956 334 K CB 1.141 33.639 32.500 -0.003 0.000 0.990 334 K HN 0.190 nan 8.250 nan 0.000 0.475 335 P HA -0.031 nan 4.420 nan 0.000 0.264 335 P C -1.133 176.162 177.300 -0.009 0.000 1.183 335 P CA 0.361 63.453 63.100 -0.014 0.000 0.763 335 P CB 0.297 31.996 31.700 -0.002 0.000 0.807 336 D N 0.046 120.443 120.400 -0.004 0.000 2.692 336 D HA -0.195 4.445 4.640 0.001 0.000 0.233 336 D C -0.104 176.196 176.300 0.001 0.000 1.172 336 D CA 1.129 55.133 54.000 0.008 0.000 0.636 336 D CB -1.223 39.587 40.800 0.017 0.000 1.028 336 D HN 0.411 nan 8.370 nan 0.000 0.419 337 D N -0.050 120.341 120.400 -0.015 0.000 2.338 337 D HA 0.088 4.729 4.640 0.001 0.000 0.255 337 D C 1.033 177.339 176.300 0.009 0.000 1.237 337 D CA 0.083 54.080 54.000 -0.005 0.000 0.883 337 D CB 0.937 41.729 40.800 -0.013 0.000 1.087 337 D HN 0.015 nan 8.370 nan 0.000 0.485 338 S N 3.779 119.490 115.700 0.019 0.000 2.537 338 S HA -0.107 4.363 4.470 0.001 0.000 0.240 338 S C 1.415 176.039 174.600 0.039 0.000 0.981 338 S CA 0.836 59.054 58.200 0.029 0.000 0.948 338 S CB 0.009 63.225 63.200 0.028 0.000 0.759 338 S HN 0.498 nan 8.310 nan 0.000 0.531 339 R N 0.012 120.536 120.500 0.040 0.000 2.312 339 R HA 0.234 4.575 4.340 0.001 0.000 0.205 339 R C -0.162 176.181 176.300 0.072 0.000 0.904 339 R CA 0.005 56.139 56.100 0.057 0.000 1.052 339 R CB 0.370 30.702 30.300 0.053 0.000 1.014 339 R HN 0.225 nan 8.270 nan 0.000 0.503 340 V N 2.161 122.105 119.914 0.049 0.000 2.405 340 V HA 0.067 4.188 4.120 0.001 0.000 0.264 340 V C 1.402 177.516 176.094 0.033 0.000 1.048 340 V CA 0.116 62.433 62.300 0.030 0.000 0.966 340 V CB 0.834 32.637 31.823 -0.033 0.000 1.015 340 V HN 0.206 nan 8.190 nan 0.000 0.477 341 I N 3.558 124.135 120.570 0.011 0.000 2.333 341 I HA 0.141 4.311 4.170 0.001 0.000 0.246 341 I C 1.174 177.276 176.117 -0.025 0.000 1.106 341 I CA 1.380 62.678 61.300 -0.004 0.000 1.411 341 I CB 0.084 38.060 38.000 -0.040 0.000 1.082 341 I HN 0.709 nan 8.210 nan 0.000 0.420 342 A N -0.540 122.231 122.820 -0.082 0.000 2.609 342 A HA 0.745 5.065 4.320 0.001 0.000 0.291 342 A C -1.295 176.365 177.584 0.127 0.000 1.096 342 A CA -0.360 51.652 52.037 -0.042 0.000 0.684 342 A CB 1.140 19.887 19.000 -0.421 0.000 1.282 342 A HN 0.506 nan 8.150 nan 0.000 0.412 343 H N -1.905 117.216 119.070 0.085 0.000 3.020 343 H HA 0.611 5.167 4.556 0.000 0.000 0.303 343 H C -0.446 174.990 175.328 0.180 0.000 1.332 343 H CA -0.074 56.063 56.048 0.148 0.000 1.282 343 H CB 0.465 30.251 29.762 0.040 0.000 1.928 343 H HN 1.107 nan 8.280 nan 0.000 0.519 344 T N -0.560 114.013 114.554 0.032 0.000 2.888 344 T HA 0.481 4.831 4.350 0.001 0.000 0.283 344 T C 0.230 174.962 174.700 0.052 0.000 1.013 344 T CA -1.028 61.060 62.100 -0.020 0.000 0.938 344 T CB 1.299 70.249 68.868 0.136 0.000 1.298 344 T HN 0.657 nan 8.240 nan 0.000 0.580 345 K N -0.654 119.805 120.400 0.098 0.000 2.179 345 K HA 0.533 4.853 4.320 0.001 0.000 0.238 345 K C -0.750 175.983 176.600 0.222 0.000 1.033 345 K CA -0.846 55.538 56.287 0.163 0.000 0.926 345 K CB 0.543 33.111 32.500 0.112 0.000 1.151 345 K HN 0.475 nan 8.250 nan 0.000 0.492 346 L N 3.003 124.361 121.223 0.225 0.000 2.264 346 L HA 0.367 4.707 4.340 0.001 0.000 0.287 346 L C -0.766 176.238 176.870 0.223 0.000 1.039 346 L CA -0.142 54.859 54.840 0.270 0.000 0.829 346 L CB 0.200 42.440 42.059 0.300 0.000 1.211 346 L HN 0.419 nan 8.230 nan 0.000 0.427 347 I N 1.962 122.664 120.570 0.221 0.000 2.607 347 I HA 0.935 5.106 4.170 0.001 0.000 0.305 347 I C 0.623 176.865 176.117 0.208 0.000 0.995 347 I CA -0.490 60.918 61.300 0.181 0.000 1.148 347 I CB 1.521 39.621 38.000 0.167 0.000 1.323 347 I HN 0.548 nan 8.210 nan 0.000 0.461 348 G N 2.058 110.929 108.800 0.119 0.000 2.583 348 G HA2 0.468 4.428 3.960 0.001 0.000 0.280 348 G HA3 0.468 4.428 3.960 0.001 0.000 0.280 348 G C -0.365 174.370 174.900 -0.275 0.000 1.376 348 G CA -0.422 44.693 45.100 0.025 0.000 1.043 348 G HN 0.946 nan 8.290 nan 0.000 0.538 349 S N -1.443 113.862 115.700 -0.659 0.000 2.549 349 S HA 0.389 4.859 4.470 0.001 0.000 0.286 349 S C 1.442 175.853 174.600 -0.315 0.000 1.314 349 S CA 0.683 58.397 58.200 -0.811 0.000 1.062 349 S CB 0.724 63.579 63.200 -0.576 0.000 0.865 349 S HN 2.447 nan 8.310 nan 0.000 0.498 350 G N 1.851 110.526 108.800 -0.208 0.000 2.189 350 G HA2 -0.253 3.707 3.960 0.001 0.000 0.267 350 G HA3 -0.253 3.707 3.960 0.001 0.000 0.267 350 G C -0.083 174.799 174.900 -0.030 0.000 0.975 350 G CA 0.605 45.659 45.100 -0.077 0.000 0.644 350 G HN 0.840 nan 8.290 nan 0.000 0.537 351 E N -0.428 119.763 120.200 -0.016 0.000 2.292 351 E HA 0.716 5.067 4.350 0.001 0.000 0.258 351 E C 0.072 176.705 176.600 0.055 0.000 1.115 351 E CA -0.581 55.832 56.400 0.021 0.000 0.929 351 E CB 1.231 30.952 29.700 0.034 0.000 1.161 351 E HN 0.270 nan 8.360 nan 0.000 0.453 352 K N 0.548 120.977 120.400 0.048 0.000 2.551 352 K HA 0.332 4.653 4.320 0.001 0.000 0.269 352 K C -2.173 174.448 176.600 0.035 0.000 0.949 352 K CA -0.499 55.816 56.287 0.047 0.000 0.849 352 K CB 1.996 34.509 32.500 0.022 0.000 1.411 352 K HN 0.421 nan 8.250 nan 0.000 0.432 353 D N 0.257 120.674 120.400 0.028 0.000 2.623 353 D HA 0.535 5.175 4.640 0.001 0.000 0.241 353 D C -1.807 174.477 176.300 -0.027 0.000 1.241 353 D CA -0.198 53.808 54.000 0.010 0.000 0.788 353 D CB 2.336 43.159 40.800 0.038 0.000 1.413 353 D HN 0.455 nan 8.370 nan 0.000 0.429 354 S N 0.160 115.827 115.700 -0.055 0.000 2.564 354 S HA 0.713 5.183 4.470 0.001 0.000 0.274 354 S C -1.536 173.006 174.600 -0.096 0.000 1.124 354 S CA -0.769 57.367 58.200 -0.107 0.000 0.869 354 S CB 1.939 65.067 63.200 -0.121 0.000 1.105 354 S HN 0.467 nan 8.310 nan 0.000 0.472 355 V N 2.063 121.906 119.914 -0.118 0.000 2.638 355 V HA 0.736 4.857 4.120 0.001 0.000 0.306 355 V C -1.114 174.977 176.094 -0.005 0.000 1.052 355 V CA -0.019 62.252 62.300 -0.048 0.000 0.885 355 V CB 2.012 33.824 31.823 -0.018 0.000 0.999 355 V HN 0.974 nan 8.190 nan 0.000 0.424 356 T N 7.929 122.502 114.554 0.032 0.000 2.807 356 T HA 0.736 5.087 4.350 0.001 0.000 0.279 356 T C -0.796 173.987 174.700 0.139 0.000 0.993 356 T CA -0.121 61.981 62.100 0.003 0.000 0.970 356 T CB 1.009 69.832 68.868 -0.076 0.000 0.950 356 T HN 0.697 nan 8.240 nan 0.000 0.441 357 F N -0.297 119.653 119.950 0.001 0.000 2.603 357 F HA 0.679 5.206 4.527 0.000 0.000 0.317 357 F C -0.454 175.372 175.800 0.043 0.000 1.066 357 F CA -1.433 56.590 58.000 0.038 0.000 0.941 357 F CB 0.996 40.041 39.000 0.074 0.000 1.291 357 F HN 0.256 nan 8.300 nan 0.000 0.472 358 D N 1.720 122.133 120.400 0.021 0.000 2.401 358 D HA 0.093 4.733 4.640 0.001 0.000 0.254 358 D C 1.076 177.344 176.300 -0.053 0.000 1.192 358 D CA 0.202 54.185 54.000 -0.028 0.000 0.885 358 D CB 1.820 42.645 40.800 0.043 0.000 1.147 358 D HN 0.489 nan 8.370 nan 0.000 0.478 359 V N 3.187 123.025 119.914 -0.126 0.000 2.626 359 V HA -0.187 3.933 4.120 0.001 0.000 0.252 359 V C 2.110 178.192 176.094 -0.020 0.000 1.067 359 V CA 1.836 64.074 62.300 -0.104 0.000 1.081 359 V CB -0.526 31.226 31.823 -0.117 0.000 0.686 359 V HN 0.680 nan 8.190 nan 0.000 0.468 360 S N -0.702 114.997 115.700 -0.001 0.000 2.786 360 S HA -0.010 4.461 4.470 0.001 0.000 0.223 360 S C 1.422 176.048 174.600 0.043 0.000 0.956 360 S CA 0.532 58.744 58.200 0.019 0.000 0.961 360 S CB -0.360 62.850 63.200 0.017 0.000 0.784 360 S HN 0.629 nan 8.310 nan 0.000 0.519 361 K N 0.323 120.758 120.400 0.058 0.000 2.358 361 K HA 0.397 4.717 4.320 0.001 0.000 0.200 361 K C -0.278 176.356 176.600 0.057 0.000 1.030 361 K CA -0.052 56.283 56.287 0.081 0.000 1.097 361 K CB 0.249 32.826 32.500 0.129 0.000 0.862 361 K HN 0.405 nan 8.250 nan 0.000 0.534 362 L N 1.870 123.106 121.223 0.021 0.000 2.342 362 L HA 0.447 4.787 4.340 0.001 0.000 0.271 362 L C -0.749 176.178 176.870 0.095 0.000 1.008 362 L CA -0.982 53.825 54.840 -0.055 0.000 0.818 362 L CB 1.855 43.808 42.059 -0.176 0.000 1.296 362 L HN -0.045 nan 8.230 nan 0.000 0.427 363 K N 0.930 121.473 120.400 0.238 0.000 2.435 363 K HA 0.455 4.776 4.320 0.001 0.000 0.251 363 K C -0.951 175.767 176.600 0.197 0.000 0.954 363 K CA -0.860 55.530 56.287 0.173 0.000 0.820 363 K CB 2.615 35.199 32.500 0.140 0.000 1.292 363 K HN 0.555 nan 8.250 nan 0.000 0.436 364 E N 0.817 121.088 120.200 0.118 0.000 2.383 364 E HA 0.192 4.542 4.350 0.001 0.000 0.264 364 E C 0.451 177.093 176.600 0.070 0.000 1.050 364 E CA 0.868 57.325 56.400 0.095 0.000 0.896 364 E CB 0.327 30.063 29.700 0.059 0.000 0.982 364 E HN 0.887 nan 8.360 nan 0.000 0.424 365 G N 3.189 112.020 108.800 0.051 0.000 2.195 365 G HA2 -0.312 3.648 3.960 0.001 0.000 0.246 365 G HA3 -0.312 3.648 3.960 0.001 0.000 0.246 365 G C 0.128 175.013 174.900 -0.024 0.000 0.984 365 G CA 0.409 45.518 45.100 0.015 0.000 0.633 365 G HN 0.645 nan 8.290 nan 0.000 0.525 366 E N 0.682 120.857 120.200 -0.041 0.000 2.191 366 E HA 0.597 4.947 4.350 0.001 0.000 0.274 366 E C 0.084 176.456 176.600 -0.380 0.000 0.948 366 E CA -0.639 55.617 56.400 -0.240 0.000 0.802 366 E CB 0.626 30.132 29.700 -0.324 0.000 1.137 366 E HN 0.386 nan 8.360 nan 0.000 0.397 367 Q N 2.980 122.547 119.800 -0.389 0.000 2.296 367 Q HA 0.247 4.587 4.340 0.001 0.000 0.257 367 Q C -1.179 174.575 176.000 -0.411 0.000 0.942 367 Q CA -0.315 55.332 55.803 -0.259 0.000 0.939 367 Q CB 0.958 29.615 28.738 -0.134 0.000 1.198 367 Q HN 0.481 nan 8.270 nan 0.000 0.429 368 Y N 1.036 121.365 120.300 0.047 0.000 2.568 368 Y HA 0.581 5.131 4.550 0.000 0.000 0.327 368 Y C 0.189 176.127 175.900 0.063 0.000 1.163 368 Y CA -1.050 57.085 58.100 0.058 0.000 1.219 368 Y CB 1.273 39.774 38.460 0.068 0.000 1.308 368 Y HN 0.383 nan 8.280 nan 0.000 0.503 369 M N 2.239 121.969 119.600 0.217 0.000 2.501 369 M HA 0.371 4.852 4.480 0.001 0.000 0.293 369 M C -1.339 175.012 176.300 0.086 0.000 1.192 369 M CA -0.914 54.462 55.300 0.125 0.000 0.886 369 M CB 1.905 34.604 32.600 0.164 0.000 1.710 369 M HN 0.616 nan 8.290 nan 0.000 0.457 370 F N 0.981 120.848 119.950 -0.138 0.000 2.541 370 F HA 0.999 5.526 4.527 0.000 0.000 0.331 370 F C -0.727 174.923 175.800 -0.251 0.000 1.057 370 F CA -1.394 56.180 58.000 -0.709 0.000 0.975 370 F CB 1.024 39.327 39.000 -1.161 0.000 1.246 370 F HN 0.532 nan 8.300 nan 0.000 0.484 371 F N -1.352 118.536 119.950 -0.104 0.000 2.799 371 F HA 0.494 5.021 4.527 0.000 0.000 0.316 371 F C -1.581 174.364 175.800 0.241 0.000 1.155 371 F CA -1.882 56.200 58.000 0.137 0.000 0.916 371 F CB 0.266 39.251 39.000 -0.025 0.000 1.294 371 F HN 0.876 nan 8.300 nan 0.000 0.447 372 C N 1.702 121.236 119.300 0.390 0.000 2.341 372 C HA 0.667 5.128 4.460 0.001 0.000 0.338 372 C C 1.447 176.632 174.990 0.325 0.000 1.257 372 C CA 0.633 59.827 59.018 0.294 0.000 1.883 372 C CB 0.824 28.611 27.740 0.078 0.000 2.334 372 C HN 1.100 nan 8.230 nan 0.000 0.524 373 T N 2.001 116.731 114.554 0.293 0.000 3.107 373 T HA 0.157 4.507 4.350 0.001 0.000 0.249 373 T C 0.331 175.024 174.700 -0.012 0.000 1.096 373 T CA -0.165 62.054 62.100 0.200 0.000 1.012 373 T CB -0.361 68.636 68.868 0.215 0.000 0.977 373 T HN 0.643 nan 8.240 nan 0.000 0.527 374 F N 3.509 123.367 119.950 -0.154 0.000 2.607 374 F HA 0.278 4.805 4.527 0.001 0.000 0.374 374 F C -2.214 173.148 175.800 -0.729 0.000 1.104 374 F CA -2.240 55.429 58.000 -0.552 0.000 1.296 374 F CB 0.424 39.118 39.000 -0.509 0.000 1.085 374 F HN -0.022 nan 8.300 nan 0.000 0.584 375 P HA 0.026 nan 4.420 nan 0.000 0.251 375 P C 0.364 177.565 177.300 -0.166 0.000 1.154 375 P CA 1.973 64.774 63.100 -0.498 0.000 0.805 375 P CB -0.136 31.194 31.700 -0.616 0.000 0.759 376 G N 2.397 111.155 108.800 -0.070 0.000 2.241 376 G HA2 -0.323 3.637 3.960 0.001 0.000 0.244 376 G HA3 -0.323 3.637 3.960 0.001 0.000 0.244 376 G C 1.102 176.099 174.900 0.163 0.000 0.998 376 G CA 0.213 45.342 45.100 0.047 0.000 0.621 376 G HN 0.600 nan 8.290 nan 0.000 0.519 377 H N 1.234 120.318 119.070 0.024 0.000 2.353 377 H HA -0.060 4.496 4.556 0.001 0.000 0.300 377 H C 2.987 178.276 175.328 -0.066 0.000 1.090 377 H CA 1.581 57.613 56.048 -0.027 0.000 1.327 377 H CB 0.010 29.767 29.762 -0.009 0.000 1.383 377 H HN 0.650 nan 8.280 nan 0.000 0.508 378 S N 1.182 116.946 115.700 0.107 0.000 2.462 378 S HA -0.189 4.281 4.470 0.001 0.000 0.243 378 S C 2.288 176.887 174.600 -0.002 0.000 1.003 378 S CA 0.625 58.856 58.200 0.053 0.000 0.970 378 S CB -0.344 62.857 63.200 0.001 0.000 0.762 378 S HN 0.479 nan 8.310 nan 0.000 0.510 379 A N 2.274 125.094 122.820 -0.000 0.000 1.869 379 A HA -0.018 4.302 4.320 0.001 0.000 0.218 379 A C 2.293 179.860 177.584 -0.029 0.000 1.203 379 A CA 1.942 53.968 52.037 -0.018 0.000 0.638 379 A CB -0.685 18.313 19.000 -0.003 0.000 0.831 379 A HN 0.636 nan 8.150 nan 0.000 0.450 380 L N -2.539 118.657 121.223 -0.045 0.000 2.642 380 L HA 0.280 4.620 4.340 0.001 0.000 0.233 380 L C 0.791 177.620 176.870 -0.070 0.000 1.077 380 L CA -0.082 54.723 54.840 -0.059 0.000 0.879 380 L CB -0.089 41.919 42.059 -0.084 0.000 1.151 380 L HN 0.249 nan 8.230 nan 0.000 0.495 381 M N 3.547 123.070 119.600 -0.129 0.000 3.176 381 M HA 0.220 4.700 4.480 0.001 0.000 0.284 381 M C -0.512 175.862 176.300 0.124 0.000 1.392 381 M CA 0.261 55.417 55.300 -0.239 0.000 1.520 381 M CB -0.069 32.096 32.600 -0.725 0.000 1.100 381 M HN 0.073 nan 8.290 nan 0.000 0.555 382 K N 0.473 121.001 120.400 0.212 0.000 2.575 382 K HA 0.848 5.168 4.320 0.001 0.000 0.279 382 K C -1.308 175.069 176.600 -0.372 0.000 0.969 382 K CA -0.654 55.639 56.287 0.010 0.000 0.868 382 K CB 1.806 34.313 32.500 0.012 0.000 1.457 382 K HN 0.377 nan 8.250 nan 0.000 0.426 383 G N -0.160 107.982 108.800 -1.098 0.000 2.866 383 G HA2 0.603 4.563 3.960 0.001 0.000 0.289 383 G HA3 0.603 4.563 3.960 0.001 0.000 0.289 383 G C -1.300 173.270 174.900 -0.550 0.000 1.396 383 G CA -0.630 43.863 45.100 -1.012 0.000 0.848 383 G HN 0.797 nan 8.290 nan 0.000 0.515 384 T N -1.644 112.834 114.554 -0.127 0.000 2.829 384 T HA 0.547 4.897 4.350 0.001 0.000 0.282 384 T C -0.117 174.743 174.700 0.267 0.000 0.990 384 T CA -0.552 61.579 62.100 0.053 0.000 1.028 384 T CB 1.653 70.562 68.868 0.068 0.000 0.951 384 T HN 0.744 nan 8.240 nan 0.000 0.460 385 L N 3.830 125.248 121.223 0.325 0.000 2.389 385 L HA 0.296 4.636 4.340 0.001 0.000 0.265 385 L C 1.284 178.298 176.870 0.239 0.000 1.167 385 L CA -0.206 54.849 54.840 0.359 0.000 1.045 385 L CB -0.475 41.793 42.059 0.349 0.000 1.351 385 L HN 0.940 nan 8.230 nan 0.000 0.419 386 T N 3.112 117.779 114.554 0.188 0.000 3.116 386 T HA -0.260 4.090 4.350 0.001 0.000 0.257 386 T C 1.662 176.423 174.700 0.102 0.000 1.161 386 T CA 1.446 63.619 62.100 0.121 0.000 1.166 386 T CB -0.367 68.560 68.868 0.099 0.000 0.732 386 T HN 0.541 nan 8.240 nan 0.000 0.617 387 L N -0.616 120.687 121.223 0.134 0.000 2.447 387 L HA 0.096 4.436 4.340 0.001 0.000 0.225 387 L C 0.664 177.615 176.870 0.136 0.000 1.148 387 L CA 1.780 56.706 54.840 0.143 0.000 0.808 387 L CB -0.664 41.529 42.059 0.224 0.000 0.928 387 L HN 0.321 nan 8.230 nan 0.000 0.448 388 K N 0.000 120.473 120.400 0.121 0.000 2.780 388 K HA 0.000 4.320 4.320 0.001 0.000 0.191 388 K CA 0.000 56.318 56.287 0.052 0.000 0.838 388 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543