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 2xas_1_B DATA FIRST_RESID 308 DATA SEQUENCE RKPPKGMFLS QEDVEAVSAN ATAATTVLRQ LDMELVSVKR QIQNIKQTNS DATA SEQUENCE ALKEKLDGGI EPYRLPEVIQ KCNARWTTEE QLLAVQAIRK YGRDFQAISD DATA SEQUENCE VIGNKSVVQV KNFFVNYRRR FNIDEVLQEW EAE 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 308 R HA 0.000 nan 4.340 nan 0.000 0.208 308 R C 0.000 176.283 176.300 -0.028 0.000 0.893 308 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 308 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 309 K N 2.576 122.954 120.400 -0.037 0.000 2.203 309 K HA 0.536 4.856 4.320 0.000 0.000 0.251 309 K C -2.338 174.225 176.600 -0.063 0.000 0.944 309 K CA -1.618 54.638 56.287 -0.053 0.000 0.829 309 K CB 1.257 33.721 32.500 -0.061 0.000 1.125 309 K HN 0.043 nan 8.250 nan 0.000 0.430 310 P HA 0.131 nan 4.420 nan 0.000 0.269 310 P C -2.553 174.685 177.300 -0.103 0.000 1.215 310 P CA -0.987 62.060 63.100 -0.089 0.000 0.780 310 P CB -0.411 31.219 31.700 -0.117 0.000 0.898 311 P HA 0.071 nan 4.420 nan 0.000 0.265 311 P C -0.400 176.835 177.300 -0.107 0.000 1.187 311 P CA 0.162 63.219 63.100 -0.071 0.000 0.766 311 P CB 0.347 32.019 31.700 -0.047 0.000 0.820 312 K N 1.766 122.108 120.400 -0.095 0.000 2.379 312 K HA 0.374 4.694 4.320 0.000 0.000 0.284 312 K C 1.291 177.831 176.600 -0.098 0.000 1.044 312 K CA 1.170 57.382 56.287 -0.125 0.000 0.974 312 K CB -0.261 32.189 32.500 -0.084 0.000 0.962 312 K HN 0.749 nan 8.250 nan 0.000 0.474 313 G N 2.492 111.194 108.800 -0.163 0.000 2.176 313 G HA2 -0.252 3.708 3.960 0.000 0.000 0.232 313 G HA3 -0.252 3.708 3.960 0.000 0.000 0.232 313 G C -0.231 174.689 174.900 0.033 0.000 0.986 313 G CA -0.185 44.919 45.100 0.006 0.000 0.643 313 G HN 0.483 nan 8.290 nan 0.000 0.522 314 M N 0.333 119.843 119.600 -0.149 0.000 2.363 314 M HA 0.822 5.302 4.480 0.000 0.000 0.343 314 M C -1.028 175.117 176.300 -0.259 0.000 1.165 314 M CA -0.803 54.465 55.300 -0.054 0.000 1.046 314 M CB 0.850 33.420 32.600 -0.050 0.000 1.648 314 M HN 0.028 nan 8.290 nan 0.000 0.452 315 F N 4.937 124.887 119.950 0.000 0.000 2.518 315 F HA 0.679 5.206 4.527 0.000 0.000 0.323 315 F C -1.160 174.640 175.800 0.000 0.000 1.129 315 F CA -0.513 57.487 58.000 0.000 0.000 0.920 315 F CB 1.245 40.245 39.000 0.000 0.000 1.160 315 F HN 0.302 nan 8.300 nan 0.000 0.440 316 L N 3.178 124.472 121.223 0.119 0.000 2.680 316 L HA 0.305 4.645 4.340 0.000 0.000 0.260 316 L C -0.561 176.340 176.870 0.052 0.000 0.975 316 L CA -0.261 54.619 54.840 0.066 0.000 0.920 316 L CB 1.956 44.027 42.059 0.019 0.000 1.234 316 L HN 0.543 nan 8.230 nan 0.000 0.429 317 S N 0.922 116.660 115.700 0.063 0.000 2.525 317 S HA 0.308 4.778 4.470 0.000 0.000 0.290 317 S C 0.762 175.380 174.600 0.030 0.000 1.152 317 S CA -0.367 57.861 58.200 0.046 0.000 1.072 317 S CB 1.899 65.131 63.200 0.055 0.000 1.027 317 S HN 0.640 nan 8.310 nan 0.000 0.500 318 Q N 2.920 122.732 119.800 0.021 0.000 2.012 318 Q HA -0.235 4.105 4.340 0.000 0.000 0.211 318 Q C 1.819 177.829 176.000 0.016 0.000 1.009 318 Q CA 2.911 58.723 55.803 0.015 0.000 0.866 318 Q CB -0.684 28.061 28.738 0.011 0.000 0.945 318 Q HN 0.931 nan 8.270 nan 0.000 0.414 319 E N -0.781 119.429 120.200 0.017 0.000 2.130 319 E HA -0.245 4.105 4.350 0.000 0.000 0.196 319 E C 1.332 177.942 176.600 0.017 0.000 0.998 319 E CA 1.539 57.948 56.400 0.016 0.000 0.806 319 E CB -0.190 29.520 29.700 0.016 0.000 0.738 319 E HN 0.453 nan 8.360 nan 0.000 0.459 320 D N -0.024 120.391 120.400 0.023 0.000 2.117 320 D HA -0.132 4.508 4.640 0.000 0.000 0.197 320 D C 2.056 178.369 176.300 0.021 0.000 0.987 320 D CA 0.947 54.962 54.000 0.025 0.000 0.829 320 D CB -0.155 40.667 40.800 0.037 0.000 0.961 320 D HN 0.099 nan 8.370 nan 0.000 0.460 321 V N 1.299 121.225 119.914 0.021 0.000 2.295 321 V HA -0.228 3.893 4.120 0.000 0.000 0.246 321 V C 2.111 178.213 176.094 0.013 0.000 1.049 321 V CA 1.701 64.011 62.300 0.017 0.000 1.024 321 V CB -0.487 31.345 31.823 0.015 0.000 0.648 321 V HN 0.254 nan 8.190 nan 0.000 0.447 322 E N 0.359 120.566 120.200 0.011 0.000 2.333 322 E HA -0.158 4.193 4.350 0.000 0.000 0.198 322 E C 2.109 178.714 176.600 0.008 0.000 1.007 322 E CA 1.131 57.537 56.400 0.009 0.000 0.845 322 E CB -0.250 29.454 29.700 0.008 0.000 0.766 322 E HN 0.637 nan 8.360 nan 0.000 0.507 323 A N 0.716 123.542 122.820 0.009 0.000 2.030 323 A HA 0.000 4.321 4.320 0.000 0.000 0.215 323 A C 2.170 179.759 177.584 0.007 0.000 1.164 323 A CA 0.402 52.443 52.037 0.008 0.000 0.697 323 A CB 0.247 19.253 19.000 0.009 0.000 0.827 323 A HN 0.122 nan 8.150 nan 0.000 0.457 324 V N 0.570 120.489 119.914 0.009 0.000 3.647 324 V HA 0.003 4.123 4.120 0.000 0.000 0.279 324 V C 1.871 177.969 176.094 0.007 0.000 1.314 324 V CA 1.377 63.682 62.300 0.008 0.000 1.125 324 V CB -0.238 31.591 31.823 0.010 0.000 0.907 324 V HN 0.643 nan 8.190 nan 0.000 0.434 325 S N 0.269 115.973 115.700 0.007 0.000 2.564 325 S HA 0.258 4.728 4.470 0.000 0.000 0.231 325 S C 2.119 176.721 174.600 0.005 0.000 1.067 325 S CA 0.577 58.780 58.200 0.006 0.000 0.908 325 S CB 0.159 63.363 63.200 0.006 0.000 0.809 325 S HN 0.461 nan 8.310 nan 0.000 0.491 326 A N 3.208 126.031 122.820 0.005 0.000 1.968 326 A HA -0.259 4.062 4.320 0.000 0.000 0.227 326 A C 1.075 178.661 177.584 0.003 0.000 1.381 326 A CA 2.355 54.394 52.037 0.004 0.000 0.697 326 A CB -1.355 17.647 19.000 0.004 0.000 0.836 326 A HN 0.945 nan 8.150 nan 0.000 0.497 327 N N -5.240 113.462 118.700 0.003 0.000 3.387 327 N HA 0.623 5.363 4.740 0.000 0.000 0.322 327 N C 0.571 176.083 175.510 0.003 0.000 1.588 327 N CA 0.125 53.177 53.050 0.003 0.000 0.778 327 N CB 0.458 38.947 38.487 0.002 0.000 1.883 327 N HN 0.187 nan 8.380 nan 0.000 0.628 328 A N -1.057 121.764 122.820 0.002 0.000 1.933 328 A HA -0.027 4.293 4.320 0.000 0.000 0.218 328 A C 1.393 178.978 177.584 0.002 0.000 1.175 328 A CA 2.243 54.282 52.037 0.002 0.000 0.628 328 A CB -1.199 17.802 19.000 0.002 0.000 0.814 328 A HN 0.860 nan 8.150 nan 0.000 0.444 329 T N -4.740 109.816 114.554 0.002 0.000 3.275 329 T HA 0.562 4.912 4.350 0.000 0.000 0.298 329 T C 1.295 175.996 174.700 0.002 0.000 0.988 329 T CA 0.626 62.727 62.100 0.002 0.000 0.936 329 T CB 0.267 69.136 68.868 0.001 0.000 1.159 329 T HN 0.513 nan 8.240 nan 0.000 0.519 330 A N 1.543 124.365 122.820 0.002 0.000 2.042 330 A HA 0.176 4.496 4.320 0.000 0.000 0.222 330 A C 2.542 180.128 177.584 0.003 0.000 1.167 330 A CA 1.844 53.882 52.037 0.002 0.000 0.649 330 A CB -1.250 17.752 19.000 0.003 0.000 0.809 330 A HN 0.836 nan 8.150 nan 0.000 0.457 331 A N -0.183 122.639 122.820 0.003 0.000 1.849 331 A HA -0.197 4.123 4.320 0.000 0.000 0.216 331 A C 2.368 179.953 177.584 0.002 0.000 1.225 331 A CA 2.932 54.971 52.037 0.004 0.000 0.653 331 A CB -1.591 17.412 19.000 0.004 0.000 0.844 331 A HN 0.774 nan 8.150 nan 0.000 0.453 332 T N -2.824 111.731 114.554 0.002 0.000 3.055 332 T HA -0.010 4.340 4.350 0.000 0.000 0.265 332 T C 1.710 176.410 174.700 -0.000 0.000 1.111 332 T CA 1.488 63.589 62.100 0.001 0.000 1.118 332 T CB -0.553 68.315 68.868 0.001 0.000 0.909 332 T HN 0.411 nan 8.240 nan 0.000 0.501 333 T N 2.235 116.789 114.554 0.000 0.000 2.569 333 T HA -0.089 4.261 4.350 0.000 0.000 0.263 333 T C 2.138 176.837 174.700 -0.001 0.000 1.074 333 T CA 1.406 63.505 62.100 -0.000 0.000 1.176 333 T CB -0.665 68.203 68.868 0.000 0.000 0.863 333 T HN 0.176 nan 8.240 nan 0.000 0.410 334 V N 1.662 121.576 119.914 -0.001 0.000 2.469 334 V HA -0.101 4.019 4.120 0.000 0.000 0.251 334 V C 2.398 178.490 176.094 -0.004 0.000 1.064 334 V CA 1.375 63.674 62.300 -0.002 0.000 1.066 334 V CB -0.620 31.203 31.823 -0.000 0.000 0.667 334 V HN 0.459 nan 8.190 nan 0.000 0.461 335 L N -0.945 120.276 121.223 -0.003 0.000 2.376 335 L HA -0.069 4.271 4.340 0.000 0.000 0.219 335 L C 2.552 179.419 176.870 -0.005 0.000 1.133 335 L CA 1.112 55.949 54.840 -0.005 0.000 0.816 335 L CB -0.466 41.591 42.059 -0.003 0.000 0.933 335 L HN 0.258 nan 8.230 nan 0.000 0.449 336 R N -0.715 119.783 120.500 -0.004 0.000 2.206 336 R HA -0.032 4.308 4.340 0.000 0.000 0.198 336 R C 2.106 178.403 176.300 -0.005 0.000 0.986 336 R CA 0.223 56.320 56.100 -0.004 0.000 1.029 336 R CB 0.289 30.587 30.300 -0.003 0.000 0.966 336 R HN 0.205 nan 8.270 nan 0.000 0.487 337 Q N 0.747 120.544 119.800 -0.005 0.000 2.061 337 Q HA -0.094 4.247 4.340 0.000 0.000 0.204 337 Q C 1.986 177.982 176.000 -0.007 0.000 0.984 337 Q CA 1.516 57.316 55.803 -0.006 0.000 0.846 337 Q CB -0.099 28.636 28.738 -0.005 0.000 0.902 337 Q HN 0.278 nan 8.270 nan 0.000 0.421 338 L N -0.137 121.080 121.223 -0.009 0.000 2.109 338 L HA -0.154 4.186 4.340 0.000 0.000 0.207 338 L C 1.699 178.562 176.870 -0.012 0.000 1.086 338 L CA 1.001 55.834 54.840 -0.012 0.000 0.760 338 L CB -0.545 41.505 42.059 -0.015 0.000 0.910 338 L HN 0.195 nan 8.230 nan 0.000 0.437 339 D N 0.020 120.414 120.400 -0.010 0.000 2.158 339 D HA -0.201 4.439 4.640 0.000 0.000 0.197 339 D C 2.304 178.599 176.300 -0.008 0.000 0.995 339 D CA 1.451 55.446 54.000 -0.009 0.000 0.846 339 D CB 0.036 40.832 40.800 -0.007 0.000 0.941 339 D HN 0.235 nan 8.370 nan 0.000 0.456 340 M N -0.340 119.255 119.600 -0.007 0.000 2.191 340 M HA -0.047 4.433 4.480 0.000 0.000 0.262 340 M C 1.959 178.254 176.300 -0.007 0.000 1.083 340 M CA 0.654 55.950 55.300 -0.007 0.000 1.154 340 M CB -0.091 32.506 32.600 -0.005 0.000 1.344 340 M HN -0.141 nan 8.290 nan 0.000 0.431 341 E N 0.885 121.080 120.200 -0.008 0.000 2.279 341 E HA -0.260 4.090 4.350 0.000 0.000 0.205 341 E C 1.775 178.369 176.600 -0.010 0.000 1.028 341 E CA 1.389 57.784 56.400 -0.009 0.000 0.830 341 E CB -0.325 29.369 29.700 -0.010 0.000 0.736 341 E HN 0.397 nan 8.360 nan 0.000 0.478 342 L N -0.689 120.527 121.223 -0.011 0.000 2.051 342 L HA -0.064 4.276 4.340 0.000 0.000 0.202 342 L C 2.430 179.294 176.870 -0.010 0.000 1.097 342 L CA 0.846 55.679 54.840 -0.012 0.000 0.762 342 L CB -0.653 41.398 42.059 -0.013 0.000 0.913 342 L HN -0.081 nan 8.230 nan 0.000 0.447 343 V N -0.569 119.340 119.914 -0.009 0.000 2.511 343 V HA -0.341 3.779 4.120 0.000 0.000 0.257 343 V C 2.763 178.853 176.094 -0.007 0.000 1.088 343 V CA 2.216 64.511 62.300 -0.007 0.000 1.098 343 V CB -0.362 31.457 31.823 -0.006 0.000 0.674 343 V HN 0.788 nan 8.190 nan 0.000 0.470 344 S N -1.533 114.163 115.700 -0.007 0.000 2.371 344 S HA -0.124 4.347 4.470 0.000 0.000 0.224 344 S C 1.901 176.497 174.600 -0.007 0.000 1.029 344 S CA 1.856 60.052 58.200 -0.006 0.000 0.978 344 S CB -0.026 63.171 63.200 -0.006 0.000 0.833 344 S HN 0.411 nan 8.310 nan 0.000 0.466 345 V N 1.433 121.342 119.914 -0.008 0.000 2.453 345 V HA 0.008 4.128 4.120 0.000 0.000 0.247 345 V C 2.602 178.691 176.094 -0.008 0.000 1.048 345 V CA 1.833 64.128 62.300 -0.008 0.000 1.049 345 V CB -0.516 31.302 31.823 -0.010 0.000 0.672 345 V HN 0.480 nan 8.190 nan 0.000 0.457 346 K N 0.010 120.405 120.400 -0.008 0.000 2.217 346 K HA -0.151 4.169 4.320 0.000 0.000 0.202 346 K C 2.291 178.887 176.600 -0.006 0.000 1.051 346 K CA 1.063 57.346 56.287 -0.008 0.000 0.952 346 K CB -0.014 32.482 32.500 -0.008 0.000 0.736 346 K HN 0.552 nan 8.250 nan 0.000 0.453 347 R N 0.282 120.779 120.500 -0.006 0.000 2.075 347 R HA -0.091 4.249 4.340 0.000 0.000 0.226 347 R C 2.126 178.423 176.300 -0.005 0.000 1.114 347 R CA 1.343 57.440 56.100 -0.005 0.000 0.972 347 R CB -0.411 29.886 30.300 -0.005 0.000 0.869 347 R HN 0.111 nan 8.270 nan 0.000 0.437 348 Q N 0.679 120.475 119.800 -0.005 0.000 2.226 348 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 348 Q C 2.007 178.004 176.000 -0.005 0.000 0.975 348 Q CA 1.399 57.200 55.803 -0.005 0.000 0.866 348 Q CB -0.047 28.688 28.738 -0.005 0.000 0.915 348 Q HN 0.530 nan 8.270 nan 0.000 0.440 349 I N 0.519 121.085 120.570 -0.006 0.000 2.335 349 I HA -0.299 3.871 4.170 0.000 0.000 0.251 349 I C 2.176 178.290 176.117 -0.005 0.000 1.129 349 I CA 1.321 62.618 61.300 -0.006 0.000 1.402 349 I CB 0.077 38.073 38.000 -0.006 0.000 1.069 349 I HN 0.304 nan 8.210 nan 0.000 0.424 350 Q N -0.588 119.209 119.800 -0.005 0.000 2.354 350 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 350 Q C 1.903 177.900 176.000 -0.004 0.000 0.933 350 Q CA 0.345 56.145 55.803 -0.005 0.000 0.901 350 Q CB 0.054 28.789 28.738 -0.004 0.000 1.007 350 Q HN 0.525 nan 8.270 nan 0.000 0.495 351 N N 0.899 119.597 118.700 -0.004 0.000 2.039 351 N HA -0.124 4.616 4.740 0.000 0.000 0.193 351 N C 1.617 177.125 175.510 -0.004 0.000 1.044 351 N CA 1.106 54.153 53.050 -0.004 0.000 0.847 351 N CB 0.011 38.496 38.487 -0.004 0.000 1.030 351 N HN 0.169 nan 8.380 nan 0.000 0.422 352 I N 1.051 121.619 120.570 -0.004 0.000 2.916 352 I HA -0.159 4.011 4.170 0.000 0.000 0.267 352 I C 2.271 178.386 176.117 -0.005 0.000 1.263 352 I CA 0.688 61.986 61.300 -0.004 0.000 1.471 352 I CB 0.003 38.000 38.000 -0.004 0.000 1.089 352 I HN 0.122 nan 8.210 nan 0.000 0.468 353 K N 0.453 120.850 120.400 -0.005 0.000 2.137 353 K HA -0.118 4.202 4.320 0.000 0.000 0.202 353 K C 2.155 178.752 176.600 -0.005 0.000 1.052 353 K CA 1.034 57.318 56.287 -0.005 0.000 0.961 353 K CB 0.109 32.606 32.500 -0.005 0.000 0.741 353 K HN 0.235 nan 8.250 nan 0.000 0.452 354 Q N -0.722 119.076 119.800 -0.004 0.000 2.089 354 Q HA -0.058 4.282 4.340 0.000 0.000 0.195 354 Q C 1.741 177.738 176.000 -0.004 0.000 0.963 354 Q CA 1.513 57.314 55.803 -0.004 0.000 0.834 354 Q CB 0.242 28.978 28.738 -0.004 0.000 0.906 354 Q HN 0.258 nan 8.270 nan 0.000 0.452 355 T N 1.211 115.762 114.554 -0.004 0.000 2.653 355 T HA -0.172 4.178 4.350 0.000 0.000 0.268 355 T C 1.431 176.128 174.700 -0.005 0.000 1.035 355 T CA 1.699 63.797 62.100 -0.004 0.000 1.154 355 T CB -0.269 68.597 68.868 -0.004 0.000 0.862 355 T HN 0.250 nan 8.240 nan 0.000 0.441 356 N N 0.404 119.101 118.700 -0.005 0.000 2.270 356 N HA -0.011 4.730 4.740 0.000 0.000 0.181 356 N C 2.056 177.562 175.510 -0.006 0.000 1.016 356 N CA 0.965 54.012 53.050 -0.006 0.000 0.870 356 N CB -0.475 38.009 38.487 -0.006 0.000 0.979 356 N HN 0.316 nan 8.380 nan 0.000 0.431 357 S N 0.122 115.818 115.700 -0.006 0.000 2.368 357 S HA -0.026 4.444 4.470 0.000 0.000 0.225 357 S C 1.954 176.550 174.600 -0.006 0.000 1.030 357 S CA 1.280 59.476 58.200 -0.006 0.000 0.999 357 S CB -0.286 62.911 63.200 -0.005 0.000 0.844 357 S HN 0.340 nan 8.310 nan 0.000 0.459 358 A N 1.512 124.329 122.820 -0.005 0.000 1.969 358 A HA 0.152 4.472 4.320 0.000 0.000 0.218 358 A C 2.220 179.800 177.584 -0.006 0.000 1.169 358 A CA 1.201 53.234 52.037 -0.005 0.000 0.635 358 A CB -0.679 18.318 19.000 -0.004 0.000 0.810 358 A HN 0.598 nan 8.150 nan 0.000 0.445 359 L N -1.041 120.178 121.223 -0.007 0.000 2.141 359 L HA -0.146 4.194 4.340 0.000 0.000 0.209 359 L C 2.426 179.289 176.870 -0.011 0.000 1.094 359 L CA 1.488 56.322 54.840 -0.009 0.000 0.763 359 L CB -0.524 41.530 42.059 -0.008 0.000 0.908 359 L HN 0.369 nan 8.230 nan 0.000 0.437 360 K N -0.297 120.097 120.400 -0.011 0.000 2.211 360 K HA -0.129 4.191 4.320 0.000 0.000 0.203 360 K C 2.071 178.663 176.600 -0.014 0.000 1.050 360 K CA 0.593 56.872 56.287 -0.013 0.000 0.945 360 K CB 0.102 32.595 32.500 -0.011 0.000 0.732 360 K HN 0.189 nan 8.250 nan 0.000 0.451 361 E N 1.154 121.347 120.200 -0.011 0.000 2.058 361 E HA -0.208 4.142 4.350 0.000 0.000 0.194 361 E C 1.799 178.392 176.600 -0.012 0.000 0.997 361 E CA 1.500 57.894 56.400 -0.010 0.000 0.801 361 E CB 0.098 29.794 29.700 -0.007 0.000 0.746 361 E HN 0.174 nan 8.360 nan 0.000 0.450 362 K N 0.478 120.870 120.400 -0.013 0.000 2.009 362 K HA -0.045 4.276 4.320 0.000 0.000 0.210 362 K C 2.027 178.612 176.600 -0.026 0.000 1.049 362 K CA 0.788 57.066 56.287 -0.015 0.000 0.929 362 K CB -0.261 32.232 32.500 -0.013 0.000 0.714 362 K HN 0.076 nan 8.250 nan 0.000 0.440 363 L N 1.852 123.057 121.223 -0.030 0.000 2.879 363 L HA -0.097 4.243 4.340 0.000 0.000 0.254 363 L C 0.061 176.903 176.870 -0.046 0.000 1.157 363 L CA -0.103 54.711 54.840 -0.044 0.000 0.886 363 L CB -1.013 41.023 42.059 -0.038 0.000 1.076 363 L HN 0.241 nan 8.230 nan 0.000 0.446 364 D N 0.435 120.813 120.400 -0.036 0.000 2.487 364 D HA 0.223 4.863 4.640 0.000 0.000 0.243 364 D C 1.312 177.589 176.300 -0.039 0.000 1.154 364 D CA 1.287 55.269 54.000 -0.030 0.000 0.876 364 D CB 0.654 41.443 40.800 -0.018 0.000 1.161 364 D HN 0.279 nan 8.370 nan 0.000 0.478 365 G N 2.347 111.126 108.800 -0.035 0.000 2.179 365 G HA2 -0.105 3.855 3.960 0.000 0.000 0.260 365 G HA3 -0.105 3.855 3.960 0.000 0.000 0.260 365 G C 0.961 175.824 174.900 -0.061 0.000 0.977 365 G CA 0.306 45.384 45.100 -0.036 0.000 0.641 365 G HN 1.548 nan 8.290 nan 0.000 0.533 366 G N -0.080 108.673 108.800 -0.078 0.000 2.601 366 G HA2 -0.039 3.921 3.960 0.000 0.000 0.261 366 G HA3 -0.039 3.921 3.960 0.000 0.000 0.261 366 G C 0.757 175.545 174.900 -0.186 0.000 1.289 366 G CA 0.785 45.824 45.100 -0.102 0.000 0.920 366 G HN 1.927 nan 8.290 nan 0.000 0.571 367 I N -2.476 117.981 120.570 -0.189 0.000 3.864 367 I HA 0.425 4.595 4.170 0.000 0.000 0.326 367 I C 1.436 177.453 176.117 -0.168 0.000 1.444 367 I CA 0.122 61.237 61.300 -0.308 0.000 1.195 367 I CB 0.406 38.284 38.000 -0.203 0.000 1.124 367 I HN 0.280 nan 8.210 nan 0.000 0.407 368 E N 2.590 122.736 120.200 -0.090 0.000 2.077 368 E HA -0.085 4.265 4.350 0.000 0.000 0.193 368 E C -0.397 176.266 176.600 0.104 0.000 0.989 368 E CA 1.393 57.799 56.400 0.009 0.000 0.800 368 E CB -1.550 28.153 29.700 0.006 0.000 0.746 368 E HN 0.510 nan 8.360 nan 0.000 0.452 369 P HA -0.035 nan 4.420 nan 0.000 0.242 369 P C 0.266 177.819 177.300 0.421 0.000 1.197 369 P CA 0.838 64.120 63.100 0.303 0.000 0.765 369 P CB -0.325 31.580 31.700 0.342 0.000 0.936 370 Y N -1.747 118.555 120.300 0.003 0.000 2.531 370 Y HA 0.272 4.822 4.550 -0.000 0.000 0.249 370 Y C 1.277 177.179 175.900 0.004 0.000 1.168 370 Y CA -0.960 57.142 58.100 0.004 0.000 1.226 370 Y CB 0.613 39.075 38.460 0.005 0.000 1.177 370 Y HN -0.212 nan 8.280 nan 0.000 0.527 371 R N 1.580 122.176 120.500 0.160 0.000 2.459 371 R HA 0.470 4.810 4.340 0.000 0.000 0.281 371 R C -1.068 175.267 176.300 0.059 0.000 1.050 371 R CA -0.366 55.787 56.100 0.089 0.000 1.055 371 R CB 0.790 31.126 30.300 0.060 0.000 1.045 371 R HN 0.165 nan 8.270 nan 0.000 0.495 372 L N 5.484 126.732 121.223 0.042 0.000 2.307 372 L HA 0.420 4.760 4.340 0.000 0.000 0.284 372 L C -1.518 175.364 176.870 0.019 0.000 1.023 372 L CA -2.145 52.711 54.840 0.027 0.000 0.810 372 L CB 1.353 43.425 42.059 0.023 0.000 1.231 372 L HN 0.589 nan 8.230 nan 0.000 0.423 373 P HA -0.113 nan 4.420 nan 0.000 0.272 373 P C -0.549 176.755 177.300 0.007 0.000 1.210 373 P CA -0.130 62.976 63.100 0.010 0.000 0.789 373 P CB 0.510 32.214 31.700 0.007 0.000 0.849 374 E N 0.316 120.519 120.200 0.005 0.000 2.259 374 E HA 0.208 4.558 4.350 0.000 0.000 0.281 374 E C -0.848 175.751 176.600 -0.001 0.000 1.037 374 E CA -0.371 56.030 56.400 0.002 0.000 0.854 374 E CB 0.192 29.893 29.700 0.001 0.000 1.051 374 E HN 0.135 nan 8.360 nan 0.000 0.409 375 V N 6.828 126.741 119.914 -0.002 0.000 2.221 375 V HA 0.192 4.312 4.120 0.000 0.000 0.258 375 V C 0.424 176.514 176.094 -0.008 0.000 1.179 375 V CA -0.474 61.823 62.300 -0.005 0.000 1.022 375 V CB -1.031 30.789 31.823 -0.005 0.000 1.228 375 V HN 0.571 nan 8.190 nan 0.000 0.487 376 I N 2.393 122.958 120.570 -0.008 0.000 2.278 376 I HA 0.491 4.661 4.170 0.000 0.000 0.300 376 I C 0.325 176.434 176.117 -0.013 0.000 1.174 376 I CA -0.117 61.178 61.300 -0.010 0.000 1.347 376 I CB -0.322 37.674 38.000 -0.008 0.000 1.473 376 I HN 0.732 nan 8.210 nan 0.000 0.595 377 Q N 3.981 123.771 119.800 -0.017 0.000 2.337 377 Q HA 0.591 4.931 4.340 0.000 0.000 0.270 377 Q C -1.210 174.773 176.000 -0.028 0.000 1.043 377 Q CA -1.096 54.694 55.803 -0.022 0.000 0.794 377 Q CB 2.160 30.885 28.738 -0.023 0.000 1.281 377 Q HN 0.397 nan 8.270 nan 0.000 0.446 378 K N 1.601 121.982 120.400 -0.030 0.000 2.249 378 K HA 0.263 4.583 4.320 0.000 0.000 0.280 378 K C -0.442 176.129 176.600 -0.049 0.000 1.033 378 K CA -0.420 55.847 56.287 -0.034 0.000 0.946 378 K CB 1.019 33.502 32.500 -0.029 0.000 1.005 378 K HN 0.650 nan 8.250 nan 0.000 0.469 379 C N 3.062 122.331 119.300 -0.053 0.000 2.746 379 C HA 0.016 4.476 4.460 0.000 0.000 0.403 379 C C 0.471 175.408 174.990 -0.088 0.000 1.270 379 C CA 0.149 59.123 59.018 -0.074 0.000 1.978 379 C CB -0.561 27.142 27.740 -0.061 0.000 2.724 379 C HN 0.798 nan 8.230 nan 0.000 0.678 380 N N 0.089 118.710 118.700 -0.133 0.000 2.416 380 N HA 0.468 5.208 4.740 0.000 0.000 0.276 380 N C 0.136 175.535 175.510 -0.186 0.000 1.261 380 N CA 0.096 53.061 53.050 -0.142 0.000 0.790 380 N CB 2.056 40.455 38.487 -0.148 0.000 1.554 380 N HN 0.646 nan 8.380 nan 0.000 0.481 381 A N 1.864 124.603 122.820 -0.134 0.000 1.850 381 A HA 0.134 4.454 4.320 0.000 0.000 0.212 381 A C 0.852 178.328 177.584 -0.179 0.000 1.208 381 A CA 0.831 52.797 52.037 -0.117 0.000 0.609 381 A CB -0.324 18.654 19.000 -0.037 0.000 0.860 381 A HN 0.652 nan 8.150 nan 0.000 0.448 382 R N -0.780 119.651 120.500 -0.116 0.000 2.538 382 R HA 0.046 4.386 4.340 0.000 0.000 0.282 382 R C -1.446 174.770 176.300 -0.141 0.000 1.009 382 R CA 0.363 56.435 56.100 -0.047 0.000 1.063 382 R CB -0.016 30.288 30.300 0.006 0.000 0.945 382 R HN 0.570 nan 8.270 nan 0.000 0.414 383 W N 4.064 125.426 121.300 0.103 0.000 2.316 383 W HA 0.163 4.823 4.660 0.000 0.000 0.339 383 W C 0.341 176.900 176.519 0.068 0.000 1.002 383 W CA -0.661 56.743 57.345 0.098 0.000 1.465 383 W CB 0.599 30.150 29.460 0.151 0.000 1.300 383 W HN 0.546 nan 8.180 nan 0.000 0.378 384 T N -1.410 113.275 114.554 0.219 0.000 2.903 384 T HA 0.002 4.352 4.350 0.000 0.000 0.314 384 T C 1.312 176.119 174.700 0.178 0.000 1.078 384 T CA -0.039 62.154 62.100 0.156 0.000 1.114 384 T CB 1.216 70.137 68.868 0.088 0.000 0.987 384 T HN 0.448 nan 8.240 nan 0.000 0.548 385 T N 0.437 115.068 114.554 0.127 0.000 2.778 385 T HA -0.181 4.169 4.350 0.000 0.000 0.269 385 T C 1.647 176.390 174.700 0.073 0.000 1.050 385 T CA 1.592 63.752 62.100 0.101 0.000 1.137 385 T CB -0.411 68.502 68.868 0.076 0.000 0.860 385 T HN 0.862 nan 8.240 nan 0.000 0.468 386 E N 1.347 121.587 120.200 0.067 0.000 2.038 386 E HA -0.247 4.103 4.350 0.000 0.000 0.195 386 E C 2.122 178.757 176.600 0.059 0.000 1.000 386 E CA 1.561 57.988 56.400 0.045 0.000 0.803 386 E CB -0.095 29.628 29.700 0.038 0.000 0.750 386 E HN 0.627 nan 8.360 nan 0.000 0.448 387 E N 0.223 120.496 120.200 0.120 0.000 2.077 387 E HA -0.231 4.119 4.350 0.000 0.000 0.193 387 E C 2.332 179.046 176.600 0.190 0.000 0.989 387 E CA 1.529 58.040 56.400 0.185 0.000 0.800 387 E CB -0.073 29.786 29.700 0.265 0.000 0.746 387 E HN 0.405 nan 8.360 nan 0.000 0.452 388 Q N 0.378 120.292 119.800 0.190 0.000 2.112 388 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 388 Q C 2.358 178.259 176.000 -0.165 0.000 0.987 388 Q CA 1.186 57.004 55.803 0.024 0.000 0.858 388 Q CB -0.287 28.488 28.738 0.063 0.000 0.905 388 Q HN 0.341 nan 8.270 nan 0.000 0.420 389 L N 0.305 121.446 121.223 -0.137 0.000 2.044 389 L HA -0.162 4.178 4.340 0.000 0.000 0.205 389 L C 2.435 179.214 176.870 -0.152 0.000 1.075 389 L CA 0.685 55.408 54.840 -0.194 0.000 0.747 389 L CB -0.411 41.576 42.059 -0.120 0.000 0.903 389 L HN 0.189 nan 8.230 nan 0.000 0.435 390 L N -0.282 120.893 121.223 -0.081 0.000 1.990 390 L HA -0.308 4.032 4.340 0.000 0.000 0.213 390 L C 2.876 179.690 176.870 -0.094 0.000 1.072 390 L CA 1.477 56.283 54.840 -0.056 0.000 0.755 390 L CB -0.730 41.324 42.059 -0.008 0.000 0.889 390 L HN 0.302 nan 8.230 nan 0.000 0.432 391 A N -0.315 122.412 122.820 -0.155 0.000 1.852 391 A HA -0.263 4.057 4.320 0.000 0.000 0.217 391 A C 2.253 179.672 177.584 -0.274 0.000 1.215 391 A CA 2.421 54.274 52.037 -0.307 0.000 0.641 391 A CB -1.281 17.267 19.000 -0.753 0.000 0.838 391 A HN 0.196 nan 8.150 nan 0.000 0.450 392 V N 0.038 119.772 119.914 -0.300 0.000 2.511 392 V HA -0.362 3.758 4.120 0.000 0.000 0.257 392 V C 2.623 178.611 176.094 -0.177 0.000 1.088 392 V CA 2.524 64.664 62.300 -0.266 0.000 1.098 392 V CB -0.838 30.718 31.823 -0.446 0.000 0.674 392 V HN 0.668 nan 8.190 nan 0.000 0.470 393 Q N -1.368 118.343 119.800 -0.148 0.000 2.250 393 Q HA 0.055 4.395 4.340 0.000 0.000 0.200 393 Q C 2.416 178.367 176.000 -0.082 0.000 0.941 393 Q CA 1.088 56.830 55.803 -0.102 0.000 0.872 393 Q CB -0.202 28.485 28.738 -0.085 0.000 0.965 393 Q HN 0.679 nan 8.270 nan 0.000 0.480 394 A N 1.164 123.953 122.820 -0.051 0.000 1.902 394 A HA -0.177 4.143 4.320 0.000 0.000 0.217 394 A C 2.021 179.618 177.584 0.022 0.000 1.181 394 A CA 1.064 53.131 52.037 0.049 0.000 0.623 394 A CB -0.624 18.451 19.000 0.125 0.000 0.818 394 A HN 0.275 nan 8.150 nan 0.000 0.443 395 I N -0.839 119.709 120.570 -0.037 0.000 2.118 395 I HA -0.303 3.867 4.170 0.000 0.000 0.241 395 I C 2.662 178.733 176.117 -0.076 0.000 1.070 395 I CA 1.919 63.186 61.300 -0.054 0.000 1.327 395 I CB -0.237 37.703 38.000 -0.099 0.000 1.034 395 I HN 0.298 nan 8.210 nan 0.000 0.405 396 R N 1.390 121.868 120.500 -0.035 0.000 2.159 396 R HA -0.182 4.158 4.340 0.000 0.000 0.237 396 R C 2.056 178.420 176.300 0.107 0.000 1.131 396 R CA 1.689 57.815 56.100 0.043 0.000 0.982 396 R CB -0.334 29.971 30.300 0.008 0.000 0.868 396 R HN 0.282 nan 8.270 nan 0.000 0.453 397 K N -1.868 118.492 120.400 -0.067 0.000 2.308 397 K HA -0.012 4.308 4.320 0.000 0.000 0.197 397 K C 0.524 176.987 176.600 -0.229 0.000 1.049 397 K CA 0.602 56.773 56.287 -0.195 0.000 0.991 397 K CB 0.300 32.473 32.500 -0.544 0.000 0.836 397 K HN 0.193 nan 8.250 nan 0.000 0.500 398 Y N -0.658 119.606 120.300 -0.060 0.000 2.430 398 Y HA 0.240 4.790 4.550 0.000 0.000 0.248 398 Y C 1.373 176.778 175.900 -0.825 0.000 1.108 398 Y CA 0.136 58.114 58.100 -0.203 0.000 1.264 398 Y CB 0.849 39.232 38.460 -0.129 0.000 1.172 398 Y HN 0.272 nan 8.280 nan 0.000 0.520 399 G N 1.207 109.245 108.800 -1.269 0.000 2.889 399 G HA2 -0.401 3.560 3.960 0.000 0.000 0.308 399 G HA3 -0.401 3.560 3.960 0.000 0.000 0.308 399 G C 1.216 175.620 174.900 -0.826 0.000 1.248 399 G CA 0.782 44.820 45.100 -1.771 0.000 0.982 399 G HN 0.334 nan 8.290 nan 0.000 0.571 400 R N 0.820 120.773 120.500 -0.911 0.000 2.472 400 R HA 0.240 4.580 4.340 0.000 0.000 0.279 400 R C 0.202 175.764 176.300 -1.228 0.000 0.953 400 R CA 0.250 55.720 56.100 -1.050 0.000 1.088 400 R CB 0.423 30.230 30.300 -0.822 0.000 1.197 400 R HN 0.357 nan 8.270 nan 0.000 0.536 401 D N 0.739 120.745 120.400 -0.657 0.000 2.598 401 D HA -0.070 4.570 4.640 0.000 0.000 0.231 401 D C 0.360 176.469 176.300 -0.318 0.000 1.127 401 D CA -0.003 53.746 54.000 -0.419 0.000 1.126 401 D CB -0.156 40.509 40.800 -0.225 0.000 1.124 401 D HN 0.067 nan 8.370 nan 0.000 0.485 402 F N 0.687 120.591 119.950 -0.076 0.000 2.346 402 F HA -0.173 4.354 4.527 0.000 0.000 0.301 402 F C 2.356 178.138 175.800 -0.029 0.000 1.070 402 F CA 0.503 58.489 58.000 -0.023 0.000 1.407 402 F CB -0.469 38.507 39.000 -0.040 0.000 1.072 402 F HN 0.295 nan 8.300 nan 0.000 0.543 403 Q N 1.021 120.859 119.800 0.063 0.000 2.033 403 Q HA -0.001 4.339 4.340 0.000 0.000 0.196 403 Q C 2.308 178.271 176.000 -0.063 0.000 0.970 403 Q CA 1.853 57.663 55.803 0.012 0.000 0.828 403 Q CB -0.755 27.975 28.738 -0.012 0.000 0.895 403 Q HN 0.256 nan 8.270 nan 0.000 0.440 404 A N 0.729 123.444 122.820 -0.174 0.000 1.858 404 A HA -0.148 4.172 4.320 0.000 0.000 0.216 404 A C 2.237 179.665 177.584 -0.261 0.000 1.190 404 A CA 1.620 53.449 52.037 -0.348 0.000 0.617 404 A CB -0.955 17.604 19.000 -0.736 0.000 0.827 404 A HN 0.477 nan 8.150 nan 0.000 0.443 405 I N -0.451 120.033 120.570 -0.144 0.000 2.118 405 I HA -0.290 3.880 4.170 0.000 0.000 0.241 405 I C 2.866 179.006 176.117 0.038 0.000 1.070 405 I CA 1.834 63.147 61.300 0.022 0.000 1.327 405 I CB -0.444 37.637 38.000 0.135 0.000 1.034 405 I HN 0.456 nan 8.210 nan 0.000 0.405 406 S N 0.414 116.150 115.700 0.060 0.000 2.383 406 S HA -0.232 4.238 4.470 0.000 0.000 0.229 406 S C 1.683 176.286 174.600 0.005 0.000 1.030 406 S CA 1.860 60.091 58.200 0.050 0.000 1.002 406 S CB -0.316 62.921 63.200 0.062 0.000 0.829 406 S HN 0.374 nan 8.310 nan 0.000 0.467 407 D N 0.446 120.831 120.400 -0.025 0.000 2.144 407 D HA -0.025 4.615 4.640 0.000 0.000 0.200 407 D C 2.090 178.376 176.300 -0.022 0.000 0.978 407 D CA 0.947 54.925 54.000 -0.035 0.000 0.833 407 D CB -0.433 40.328 40.800 -0.065 0.000 0.961 407 D HN 0.309 nan 8.370 nan 0.000 0.470 408 V N 1.589 121.493 119.914 -0.016 0.000 2.270 408 V HA -0.188 3.932 4.120 0.000 0.000 0.245 408 V C 2.404 178.510 176.094 0.019 0.000 1.043 408 V CA 1.089 63.401 62.300 0.021 0.000 1.014 408 V CB -0.362 31.506 31.823 0.075 0.000 0.645 408 V HN 0.198 nan 8.190 nan 0.000 0.447 409 I N 0.362 120.945 120.570 0.020 0.000 3.010 409 I HA -0.034 4.136 4.170 0.000 0.000 0.271 409 I C 2.075 178.185 176.117 -0.012 0.000 1.293 409 I CA 1.014 62.323 61.300 0.015 0.000 1.452 409 I CB -1.134 36.889 38.000 0.039 0.000 1.082 409 I HN 0.527 nan 8.210 nan 0.000 0.484 410 G N 2.423 111.215 108.800 -0.014 0.000 3.078 410 G HA2 -0.398 3.562 3.960 0.000 0.000 0.227 410 G HA3 -0.398 3.562 3.960 0.000 0.000 0.227 410 G C 0.548 175.424 174.900 -0.040 0.000 1.306 410 G CA 0.638 45.724 45.100 -0.023 0.000 0.841 410 G HN 0.601 nan 8.290 nan 0.000 0.530 411 N N 0.252 118.913 118.700 -0.065 0.000 2.598 411 N HA 0.414 5.154 4.740 0.000 0.000 0.309 411 N C -0.420 175.001 175.510 -0.149 0.000 1.645 411 N CA -0.341 52.654 53.050 -0.091 0.000 0.936 411 N CB 0.683 39.116 38.487 -0.091 0.000 1.323 411 N HN 0.417 nan 8.380 nan 0.000 0.497 412 K N 0.071 120.396 120.400 -0.124 0.000 2.422 412 K HA 0.344 4.664 4.320 0.000 0.000 0.251 412 K C -0.389 176.182 176.600 -0.048 0.000 0.933 412 K CA -0.542 55.656 56.287 -0.149 0.000 0.798 412 K CB 2.185 34.551 32.500 -0.223 0.000 1.238 412 K HN 0.357 nan 8.250 nan 0.000 0.428 413 S N -0.048 115.632 115.700 -0.033 0.000 2.576 413 S HA 0.062 4.532 4.470 0.000 0.000 0.276 413 S C 1.344 175.970 174.600 0.044 0.000 1.339 413 S CA -0.622 57.579 58.200 0.003 0.000 1.039 413 S CB 0.631 63.831 63.200 -0.001 0.000 0.902 413 S HN 0.300 nan 8.310 nan 0.000 0.516 414 V N 2.911 122.850 119.914 0.041 0.000 3.140 414 V HA -0.088 4.032 4.120 0.000 0.000 0.269 414 V C 1.887 177.995 176.094 0.023 0.000 1.149 414 V CA 1.457 63.795 62.300 0.064 0.000 1.162 414 V CB -1.298 30.558 31.823 0.055 0.000 0.756 414 V HN 0.797 nan 8.190 nan 0.000 0.523 415 V N -1.190 118.734 119.914 0.018 0.000 2.908 415 V HA -0.029 4.091 4.120 0.000 0.000 0.240 415 V C 2.260 178.408 176.094 0.091 0.000 1.117 415 V CA 1.152 63.444 62.300 -0.013 0.000 1.133 415 V CB 0.517 32.327 31.823 -0.021 0.000 0.857 415 V HN 0.434 nan 8.190 nan 0.000 0.478 416 Q N -0.094 119.788 119.800 0.137 0.000 2.156 416 Q HA -0.256 4.084 4.340 0.000 0.000 0.211 416 Q C 2.152 178.441 176.000 0.481 0.000 0.995 416 Q CA 2.702 58.664 55.803 0.265 0.000 0.877 416 Q CB -0.439 28.386 28.738 0.145 0.000 0.920 416 Q HN 0.633 nan 8.270 nan 0.000 0.416 417 V N 1.162 121.307 119.914 0.386 0.000 2.231 417 V HA -0.329 3.791 4.120 0.000 0.000 0.248 417 V C 2.091 178.502 176.094 0.528 0.000 1.054 417 V CA 2.196 64.771 62.300 0.458 0.000 1.015 417 V CB -0.539 31.508 31.823 0.372 0.000 0.638 417 V HN 0.346 nan 8.190 nan 0.000 0.444 418 K N 0.019 120.518 120.400 0.165 0.000 2.097 418 K HA -0.166 4.154 4.320 0.000 0.000 0.206 418 K C 1.945 178.668 176.600 0.206 0.000 1.049 418 K CA 1.719 57.971 56.287 -0.059 0.000 0.933 418 K CB -0.404 31.779 32.500 -0.528 0.000 0.717 418 K HN 0.619 nan 8.250 nan 0.000 0.442 419 N N 0.702 119.534 118.700 0.219 0.000 2.006 419 N HA -0.217 4.523 4.740 0.000 0.000 0.196 419 N C 1.742 177.425 175.510 0.288 0.000 1.057 419 N CA 1.339 54.521 53.050 0.220 0.000 0.853 419 N CB -0.376 38.255 38.487 0.241 0.000 1.051 419 N HN 0.051 nan 8.380 nan 0.000 0.423 420 F N 1.415 121.511 119.950 0.243 0.000 2.064 420 F HA -0.356 4.171 4.527 0.000 0.000 0.293 420 F C 1.928 177.807 175.800 0.132 0.000 1.086 420 F CA 1.638 59.729 58.000 0.151 0.000 1.242 420 F CB -0.532 38.453 39.000 -0.025 0.000 0.970 420 F HN 0.019 nan 8.300 nan 0.000 0.494 421 F N -0.303 119.884 119.950 0.396 0.000 2.287 421 F HA -0.239 4.288 4.527 0.000 0.000 0.301 421 F C 1.951 177.806 175.800 0.092 0.000 1.069 421 F CA 1.581 59.747 58.000 0.278 0.000 1.372 421 F CB -0.341 38.806 39.000 0.246 0.000 1.056 421 F HN -0.087 nan 8.300 nan 0.000 0.523 422 V N -1.631 118.399 119.914 0.194 0.000 3.048 422 V HA -0.063 4.057 4.120 0.000 0.000 0.241 422 V C 1.781 177.818 176.094 -0.094 0.000 1.129 422 V CA 0.749 63.083 62.300 0.057 0.000 1.128 422 V CB -0.593 31.258 31.823 0.048 0.000 0.849 422 V HN 0.184 nan 8.190 nan 0.000 0.475 423 N N 0.875 119.457 118.700 -0.196 0.000 2.039 423 N HA -0.157 4.583 4.740 0.000 0.000 0.193 423 N C 1.707 176.835 175.510 -0.636 0.000 1.044 423 N CA 1.972 54.752 53.050 -0.451 0.000 0.847 423 N CB -0.566 37.546 38.487 -0.625 0.000 1.030 423 N HN 0.568 nan 8.380 nan 0.000 0.422 424 Y N 0.980 120.934 120.300 -0.577 0.000 2.482 424 Y HA 0.242 4.792 4.550 0.000 0.000 0.270 424 Y C 2.263 177.866 175.900 -0.495 0.000 1.152 424 Y CA -0.335 57.318 58.100 -0.744 0.000 1.292 424 Y CB -0.155 37.557 38.460 -1.247 0.000 1.070 424 Y HN -0.007 nan 8.280 nan 0.000 0.528 425 R N 1.399 121.793 120.500 -0.176 0.000 2.227 425 R HA -0.346 3.994 4.340 0.000 0.000 0.259 425 R C 1.963 178.224 176.300 -0.065 0.000 1.139 425 R CA 2.494 58.563 56.100 -0.051 0.000 0.969 425 R CB -0.215 30.081 30.300 -0.008 0.000 0.903 425 R HN 0.351 nan 8.270 nan 0.000 0.452 426 R N -0.409 120.012 120.500 -0.132 0.000 2.171 426 R HA -0.208 4.132 4.340 0.000 0.000 0.232 426 R C 2.263 178.496 176.300 -0.112 0.000 1.116 426 R CA 2.502 58.526 56.100 -0.127 0.000 0.901 426 R CB -0.427 29.763 30.300 -0.183 0.000 0.850 426 R HN 0.376 nan 8.270 nan 0.000 0.431 427 R N -0.839 119.534 120.500 -0.213 0.000 2.362 427 R HA 0.128 4.468 4.340 0.000 0.000 0.227 427 R C 0.372 176.620 176.300 -0.086 0.000 0.905 427 R CA 0.013 55.991 56.100 -0.203 0.000 1.067 427 R CB 0.533 30.634 30.300 -0.333 0.000 1.078 427 R HN 0.137 nan 8.270 nan 0.000 0.516 428 F N 0.910 120.838 119.950 -0.037 0.000 2.708 428 F HA 0.247 4.774 4.527 0.000 0.000 0.300 428 F C -0.004 175.784 175.800 -0.021 0.000 1.118 428 F CA -1.840 56.137 58.000 -0.038 0.000 1.307 428 F CB -0.479 38.483 39.000 -0.062 0.000 0.986 428 F HN -0.109 nan 8.300 nan 0.000 0.522 429 N N 0.883 119.670 118.700 0.144 0.000 2.696 429 N HA -0.258 4.482 4.740 0.000 0.000 0.254 429 N C 1.222 176.792 175.510 0.100 0.000 0.988 429 N CA 0.576 53.682 53.050 0.093 0.000 0.775 429 N CB -1.512 37.022 38.487 0.079 0.000 0.933 429 N HN 0.411 nan 8.380 nan 0.000 0.539 430 I N -1.080 119.557 120.570 0.111 0.000 2.623 430 I HA -0.266 3.904 4.170 0.000 0.000 0.261 430 I C 1.593 177.786 176.117 0.126 0.000 1.204 430 I CA 0.946 62.313 61.300 0.111 0.000 1.444 430 I CB -0.205 37.853 38.000 0.097 0.000 1.094 430 I HN 0.187 nan 8.210 nan 0.000 0.451 431 D N 1.353 121.819 120.400 0.110 0.000 2.095 431 D HA -0.195 4.445 4.640 0.000 0.000 0.192 431 D C 2.034 178.394 176.300 0.101 0.000 0.990 431 D CA 1.408 55.471 54.000 0.105 0.000 0.836 431 D CB -0.274 40.574 40.800 0.079 0.000 0.979 431 D HN 0.337 nan 8.370 nan 0.000 0.447 432 E N 0.004 120.253 120.200 0.082 0.000 2.065 432 E HA -0.177 4.173 4.350 0.000 0.000 0.201 432 E C 2.266 178.917 176.600 0.086 0.000 1.016 432 E CA 1.250 57.694 56.400 0.074 0.000 0.818 432 E CB -0.046 29.689 29.700 0.060 0.000 0.749 432 E HN 0.016 nan 8.360 nan 0.000 0.453 433 V N 1.068 121.033 119.914 0.086 0.000 2.252 433 V HA -0.312 3.808 4.120 0.000 0.000 0.249 433 V C 2.376 178.551 176.094 0.135 0.000 1.056 433 V CA 1.837 64.190 62.300 0.088 0.000 1.022 433 V CB -0.536 31.324 31.823 0.061 0.000 0.641 433 V HN 0.291 nan 8.190 nan 0.000 0.445 434 L N 0.181 121.495 121.223 0.151 0.000 2.046 434 L HA -0.231 4.109 4.340 0.000 0.000 0.208 434 L C 2.882 179.897 176.870 0.242 0.000 1.077 434 L CA 2.053 57.012 54.840 0.199 0.000 0.747 434 L CB -0.614 41.562 42.059 0.194 0.000 0.896 434 L HN 0.561 nan 8.230 nan 0.000 0.432 435 Q N -0.452 119.452 119.800 0.173 0.000 2.291 435 Q HA -0.211 4.129 4.340 0.000 0.000 0.205 435 Q C 1.526 177.604 176.000 0.130 0.000 0.970 435 Q CA 1.287 57.178 55.803 0.147 0.000 0.876 435 Q CB -0.218 28.580 28.738 0.100 0.000 0.935 435 Q HN 0.559 nan 8.270 nan 0.000 0.455 436 E N 0.224 120.505 120.200 0.135 0.000 2.158 436 E HA -0.143 4.207 4.350 0.000 0.000 0.191 436 E C 1.510 178.184 176.600 0.123 0.000 0.982 436 E CA 0.796 57.256 56.400 0.101 0.000 0.823 436 E CB -0.199 29.550 29.700 0.081 0.000 0.766 436 E HN 0.553 nan 8.360 nan 0.000 0.468 437 W N 2.562 123.867 121.300 0.007 0.000 2.363 437 W HA -0.161 4.499 4.660 0.000 0.000 0.296 437 W C 1.718 178.238 176.519 0.002 0.000 1.212 437 W CA 1.523 58.867 57.345 -0.001 0.000 1.260 437 W CB 0.063 29.530 29.460 0.011 0.000 1.131 437 W HN 0.007 nan 8.180 nan 0.000 0.530 438 E N 0.169 120.430 120.200 0.102 0.000 2.051 438 E HA -0.204 4.146 4.350 0.000 0.000 0.192 438 E C 2.220 178.713 176.600 -0.179 0.000 0.991 438 E CA 1.483 57.818 56.400 -0.108 0.000 0.799 438 E CB -0.659 29.099 29.700 0.096 0.000 0.748 438 E HN 0.258 nan 8.360 nan 0.000 0.449 439 A N 0.956 123.728 122.820 -0.080 0.000 2.272 439 A HA -0.148 4.172 4.320 0.000 0.000 0.213 439 A C 0.667 178.176 177.584 -0.125 0.000 1.183 439 A CA 0.920 52.910 52.037 -0.078 0.000 0.719 439 A CB -0.291 18.692 19.000 -0.029 0.000 0.771 439 A HN 0.169 nan 8.150 nan 0.000 0.484 440 E N 0.000 120.069 120.200 -0.219 0.000 2.725 440 E HA 0.000 4.350 4.350 0.000 0.000 0.291 440 E CA 0.000 56.262 56.400 -0.229 0.000 0.976 440 E CB 0.000 29.552 29.700 -0.246 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440