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 3alq_1_S DATA FIRST_RESID 15 DATA SEQUENCE GSTcRLREYY DQTAQMccSK cSPGQHAKVF cTKTSDTVcD ScEDSTYTQL DATA SEQUENCE WNWVPEcLSc GSRcSSDQVE TQAcTREQNR IcTcRPGWYc ALSKQEGcRL DATA SEQUENCE cAPLRKcRPG FGVARPGTET SDVVcKPcAP GTFSNTTSST DIcRPHQIcN DATA SEQUENCE VVAIPGNASM DAVc 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 15 G C 0.000 174.760 174.900 -0.233 0.000 0.946 15 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 16 S N -0.238 115.224 115.700 -0.397 0.000 3.490 16 S HA -0.167 4.304 4.470 0.001 0.000 0.301 16 S C 0.160 174.639 174.600 -0.203 0.000 1.233 16 S CA 1.281 59.134 58.200 -0.579 0.000 0.914 16 S CB -1.837 60.984 63.200 -0.633 0.000 1.047 16 S HN 1.202 nan 8.310 nan 0.000 0.602 17 T N 1.692 116.185 114.554 -0.103 0.000 2.801 17 T HA 0.536 4.887 4.350 0.001 0.000 0.306 17 T C 0.216 174.910 174.700 -0.009 0.000 1.020 17 T CA -0.342 61.733 62.100 -0.042 0.000 0.948 17 T CB 0.671 69.514 68.868 -0.040 0.000 0.962 17 T HN 0.415 nan 8.240 nan 0.000 0.465 18 c N 2.637 121.241 118.600 0.006 0.000 2.562 18 c HA 0.567 5.138 4.570 0.001 0.000 0.332 18 c C 1.154 175.235 174.090 -0.015 0.000 1.201 18 c CA -1.312 55.018 56.329 0.001 0.000 1.803 18 c CB 1.212 43.723 42.510 0.001 0.000 2.328 18 c HN 0.867 nan 8.230 nan 0.000 0.500 19 R N 0.485 120.967 120.500 -0.030 0.000 2.862 19 R HA 0.075 4.416 4.340 0.001 0.000 0.267 19 R C -0.079 176.192 176.300 -0.048 0.000 0.995 19 R CA -0.000 56.074 56.100 -0.043 0.000 1.140 19 R CB 0.154 30.422 30.300 -0.054 0.000 1.031 19 R HN 0.611 nan 8.270 nan 0.000 0.459 20 L N 2.030 123.210 121.223 -0.071 0.000 2.426 20 L HA 0.044 4.384 4.340 0.001 0.000 0.271 20 L C 0.332 177.099 176.870 -0.172 0.000 1.169 20 L CA 0.376 55.153 54.840 -0.106 0.000 0.836 20 L CB 0.247 42.229 42.059 -0.127 0.000 1.112 20 L HN 0.686 nan 8.230 nan 0.000 0.465 21 R N 1.574 121.955 120.500 -0.198 0.000 3.774 21 R HA -0.146 4.195 4.340 0.001 0.000 0.320 21 R C -0.959 175.332 176.300 -0.016 0.000 1.175 21 R CA 0.894 56.853 56.100 -0.235 0.000 0.849 21 R CB -1.600 28.372 30.300 -0.546 0.000 1.365 21 R HN 0.698 nan 8.270 nan 0.000 0.502 22 E N -0.449 119.761 120.200 0.017 0.000 2.356 22 E HA 0.409 4.760 4.350 0.001 0.000 0.275 22 E C -1.122 175.496 176.600 0.030 0.000 0.904 22 E CA -1.034 55.368 56.400 0.004 0.000 0.757 22 E CB 1.705 31.362 29.700 -0.072 0.000 1.232 22 E HN 0.171 nan 8.360 nan 0.000 0.442 23 Y N -0.848 119.318 120.300 -0.224 0.000 2.630 23 Y HA 0.547 5.098 4.550 0.001 0.000 0.337 23 Y C -1.387 174.362 175.900 -0.252 0.000 1.051 23 Y CA -1.431 56.469 58.100 -0.333 0.000 1.121 23 Y CB 0.806 38.656 38.460 -1.017 0.000 1.299 23 Y HN 0.549 nan 8.280 nan 0.000 0.498 24 Y N 2.641 122.782 120.300 -0.264 0.000 2.518 24 Y HA 0.248 4.799 4.550 0.001 0.000 0.344 24 Y C -0.142 175.617 175.900 -0.235 0.000 0.982 24 Y CA -0.692 57.237 58.100 -0.286 0.000 1.234 24 Y CB 0.253 38.641 38.460 -0.120 0.000 1.114 24 Y HN 0.765 nan 8.280 nan 0.000 0.515 25 D N 5.204 125.156 120.400 -0.747 0.000 2.338 25 D HA 0.003 4.643 4.640 0.001 0.000 0.255 25 D C 0.536 176.614 176.300 -0.370 0.000 1.237 25 D CA 0.418 54.184 54.000 -0.390 0.000 0.883 25 D CB 1.172 41.715 40.800 -0.429 0.000 1.087 25 D HN 0.791 nan 8.370 nan 0.000 0.485 26 Q N 1.808 121.559 119.800 -0.081 0.000 2.167 26 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 26 Q C 1.598 177.573 176.000 -0.042 0.000 0.970 26 Q CA 1.156 56.969 55.803 0.017 0.000 0.855 26 Q CB 0.208 29.011 28.738 0.110 0.000 0.911 26 Q HN 0.507 nan 8.270 nan 0.000 0.438 27 T N 0.460 114.973 114.554 -0.068 0.000 2.788 27 T HA -0.106 4.245 4.350 0.001 0.000 0.268 27 T C 1.643 176.293 174.700 -0.083 0.000 1.044 27 T CA 1.311 63.376 62.100 -0.059 0.000 1.139 27 T CB -0.054 68.781 68.868 -0.054 0.000 0.867 27 T HN 0.358 nan 8.240 nan 0.000 0.454 28 A N 0.202 122.929 122.820 -0.154 0.000 2.267 28 A HA 0.152 4.472 4.320 0.001 0.000 0.213 28 A C 0.769 178.224 177.584 -0.214 0.000 1.192 28 A CA 0.060 51.996 52.037 -0.169 0.000 0.851 28 A CB 0.062 18.944 19.000 -0.196 0.000 0.881 28 A HN 0.395 nan 8.150 nan 0.000 0.494 29 Q N -1.290 118.350 119.800 -0.268 0.000 2.453 29 Q HA -0.229 4.112 4.340 0.001 0.000 0.294 29 Q C -0.192 175.605 176.000 -0.339 0.000 1.295 29 Q CA 1.628 57.308 55.803 -0.206 0.000 0.853 29 Q CB -2.404 26.324 28.738 -0.018 0.000 1.193 29 Q HN 1.004 nan 8.270 nan 0.000 0.461 30 M N -4.184 114.948 119.600 -0.781 0.000 2.643 30 M HA 0.511 4.992 4.480 0.001 0.000 0.276 30 M C -0.753 175.134 176.300 -0.688 0.000 1.200 30 M CA -0.949 54.030 55.300 -0.535 0.000 0.863 30 M CB 1.329 33.769 32.600 -0.267 0.000 1.711 30 M HN -0.039 nan 8.290 nan 0.000 0.492 31 c N 1.425 119.822 118.600 -0.338 0.000 2.657 31 c HA 0.532 5.103 4.570 0.001 0.000 0.420 31 c C 0.125 173.966 174.090 -0.416 0.000 1.323 31 c CA 0.034 56.172 56.329 -0.317 0.000 1.894 31 c CB -0.758 41.674 42.510 -0.129 0.000 2.681 31 c HN 0.776 nan 8.230 nan 0.000 0.613 32 c N 2.591 120.831 118.600 -0.601 0.000 2.698 32 c HA 0.601 5.172 4.570 0.001 0.000 0.309 32 c C 0.289 174.178 174.090 -0.334 0.000 1.186 32 c CA -0.787 55.227 56.329 -0.525 0.000 1.474 32 c CB 1.197 43.248 42.510 -0.765 0.000 2.020 32 c HN 1.001 nan 8.230 nan 0.000 0.474 33 S N 2.138 117.783 115.700 -0.093 0.000 2.564 33 S HA 0.339 4.809 4.470 0.001 0.000 0.278 33 S C -0.431 174.310 174.600 0.235 0.000 1.333 33 S CA -0.269 57.965 58.200 0.057 0.000 1.048 33 S CB 0.352 63.594 63.200 0.070 0.000 0.900 33 S HN 0.693 nan 8.310 nan 0.000 0.505 34 K N 0.938 121.547 120.400 0.348 0.000 2.102 34 K HA 0.412 4.732 4.320 0.001 0.000 0.244 34 K C -0.283 176.606 176.600 0.482 0.000 1.021 34 K CA -0.795 55.803 56.287 0.518 0.000 0.913 34 K CB 0.529 33.405 32.500 0.627 0.000 1.062 34 K HN 0.655 nan 8.250 nan 0.000 0.485 35 c N 0.920 119.759 118.600 0.397 0.000 2.362 35 c HA 0.331 4.901 4.570 0.001 0.000 0.363 35 c C 0.866 174.956 174.090 -0.000 0.000 1.220 35 c CA -0.693 55.752 56.329 0.194 0.000 2.379 35 c CB 0.839 43.395 42.510 0.077 0.000 2.351 35 c HN 0.867 nan 8.230 nan 0.000 0.582 36 S N 1.076 116.538 115.700 -0.397 0.000 2.654 36 S HA 0.498 4.969 4.470 0.001 0.000 0.283 36 S C -3.024 171.130 174.600 -0.744 0.000 1.180 36 S CA -1.110 56.350 58.200 -1.233 0.000 1.021 36 S CB 0.621 63.178 63.200 -1.071 0.000 1.018 36 S HN 0.538 nan 8.310 nan 0.000 0.532 37 P HA 0.230 nan 4.420 nan 0.000 0.260 37 P C 0.869 178.017 177.300 -0.254 0.000 1.185 37 P CA 1.417 64.284 63.100 -0.389 0.000 0.763 37 P CB 0.045 31.556 31.700 -0.315 0.000 0.776 38 G N 2.249 110.966 108.800 -0.139 0.000 2.205 38 G HA2 -0.108 3.852 3.960 0.001 0.000 0.180 38 G HA3 -0.108 3.852 3.960 0.001 0.000 0.180 38 G C -0.337 174.523 174.900 -0.067 0.000 1.004 38 G CA -0.086 44.966 45.100 -0.079 0.000 0.670 38 G HN 0.665 nan 8.290 nan 0.000 0.496 39 Q N -0.765 118.982 119.800 -0.088 0.000 2.522 39 Q HA 0.644 4.985 4.340 0.001 0.000 0.285 39 Q C -0.756 175.224 176.000 -0.034 0.000 0.982 39 Q CA -0.904 54.859 55.803 -0.066 0.000 0.805 39 Q CB 0.990 29.658 28.738 -0.117 0.000 1.457 39 Q HN 0.850 nan 8.270 nan 0.000 0.394 40 H N -0.906 118.123 119.070 -0.069 0.000 2.737 40 H HA 0.840 5.397 4.556 0.001 0.000 0.358 40 H C -0.931 174.369 175.328 -0.047 0.000 1.187 40 H CA -0.697 55.313 56.048 -0.062 0.000 1.221 40 H CB 1.474 31.186 29.762 -0.083 0.000 1.799 40 H HN 0.820 nan 8.280 nan 0.000 0.568 41 A N 1.487 124.316 122.820 0.016 0.000 2.454 41 A HA 0.144 4.464 4.320 0.001 0.000 0.260 41 A C 1.121 178.594 177.584 -0.186 0.000 1.106 41 A CA -0.150 51.829 52.037 -0.097 0.000 0.780 41 A CB -0.013 18.975 19.000 -0.020 0.000 1.044 41 A HN 0.931 nan 8.150 nan 0.000 0.498 42 K N 2.159 122.387 120.400 -0.286 0.000 2.240 42 K HA 0.285 4.606 4.320 0.001 0.000 0.202 42 K C -0.300 176.165 176.600 -0.224 0.000 1.053 42 K CA 0.729 56.898 56.287 -0.196 0.000 0.973 42 K CB 0.343 32.727 32.500 -0.192 0.000 0.924 42 K HN 0.491 nan 8.250 nan 0.000 0.477 43 V N 2.106 121.890 119.914 -0.216 0.000 2.588 43 V HA 0.326 4.446 4.120 0.001 0.000 0.304 43 V C -0.522 175.494 176.094 -0.129 0.000 1.042 43 V CA -0.899 61.303 62.300 -0.165 0.000 0.877 43 V CB 1.434 33.223 31.823 -0.056 0.000 0.996 43 V HN 0.108 nan 8.190 nan 0.000 0.425 44 F N 1.739 121.733 119.950 0.072 0.000 2.373 44 F HA 0.298 4.826 4.527 0.000 0.000 0.302 44 F C 1.216 177.045 175.800 0.049 0.000 1.247 44 F CA 0.033 58.087 58.000 0.090 0.000 1.169 44 F CB 0.377 39.441 39.000 0.106 0.000 1.309 44 F HN 0.421 nan 8.300 nan 0.000 0.537 45 c N 1.644 120.431 118.600 0.312 0.000 2.662 45 c HA 0.400 4.970 4.570 0.001 0.000 0.420 45 c C 0.479 174.599 174.090 0.050 0.000 1.314 45 c CA -0.091 56.293 56.329 0.091 0.000 1.963 45 c CB -1.040 41.446 42.510 -0.041 0.000 2.686 45 c HN 0.774 nan 8.230 nan 0.000 0.609 46 T N 1.825 116.383 114.554 0.007 0.000 2.910 46 T HA 0.380 4.731 4.350 0.001 0.000 0.287 46 T C 0.608 175.283 174.700 -0.042 0.000 1.050 46 T CA -0.736 61.359 62.100 -0.007 0.000 1.011 46 T CB 1.251 70.124 68.868 0.009 0.000 1.195 46 T HN 0.496 nan 8.240 nan 0.000 0.540 47 K N 0.100 120.477 120.400 -0.038 0.000 2.283 47 K HA -0.001 4.320 4.320 0.001 0.000 0.202 47 K C 2.144 178.721 176.600 -0.039 0.000 1.048 47 K CA 1.977 58.236 56.287 -0.047 0.000 0.948 47 K CB -0.618 31.861 32.500 -0.034 0.000 0.742 47 K HN 0.822 nan 8.250 nan 0.000 0.458 48 T N -3.317 111.221 114.554 -0.027 0.000 2.990 48 T HA 0.095 4.445 4.350 0.001 0.000 0.237 48 T C 1.081 175.767 174.700 -0.022 0.000 1.009 48 T CA 0.273 62.360 62.100 -0.021 0.000 1.195 48 T CB -0.407 68.453 68.868 -0.012 0.000 0.885 48 T HN 0.114 nan 8.240 nan 0.000 0.424 49 S N 0.905 116.596 115.700 -0.016 0.000 2.713 49 S HA 0.596 5.067 4.470 0.001 0.000 0.283 49 S C -0.430 174.160 174.600 -0.016 0.000 1.161 49 S CA -0.802 57.390 58.200 -0.012 0.000 0.999 49 S CB 1.492 64.690 63.200 -0.003 0.000 1.039 49 S HN 0.404 nan 8.310 nan 0.000 0.548 50 D N -0.047 120.347 120.400 -0.011 0.000 2.507 50 D HA 0.397 5.037 4.640 0.001 0.000 0.280 50 D C -0.177 176.137 176.300 0.023 0.000 1.219 50 D CA -0.374 53.620 54.000 -0.010 0.000 1.085 50 D CB 0.796 41.590 40.800 -0.011 0.000 1.134 50 D HN 0.600 nan 8.370 nan 0.000 0.583 51 T N 0.096 114.678 114.554 0.047 0.000 2.919 51 T HA 0.364 4.715 4.350 0.001 0.000 0.302 51 T C -0.351 174.374 174.700 0.041 0.000 1.031 51 T CA -0.349 61.803 62.100 0.088 0.000 1.127 51 T CB 0.733 69.698 68.868 0.160 0.000 0.952 51 T HN 0.097 nan 8.240 nan 0.000 0.540 52 V N 3.125 123.043 119.914 0.006 0.000 2.326 52 V HA 0.281 4.402 4.120 0.001 0.000 0.281 52 V C 0.277 176.321 176.094 -0.084 0.000 1.015 52 V CA -0.980 61.300 62.300 -0.033 0.000 0.823 52 V CB 0.469 32.265 31.823 -0.044 0.000 1.009 52 V HN 1.047 nan 8.190 nan 0.000 0.436 53 c N 3.517 122.069 118.600 -0.079 0.000 2.362 53 c HA 0.771 5.341 4.570 0.001 0.000 0.363 53 c C 0.165 174.129 174.090 -0.210 0.000 1.220 53 c CA -0.222 56.017 56.329 -0.151 0.000 2.379 53 c CB 1.192 43.657 42.510 -0.076 0.000 2.351 53 c HN 0.972 nan 8.230 nan 0.000 0.582 54 D N -0.392 119.797 120.400 -0.351 0.000 2.859 54 D HA 0.343 4.984 4.640 0.001 0.000 0.223 54 D C -0.763 175.407 176.300 -0.217 0.000 1.218 54 D CA -0.114 53.715 54.000 -0.286 0.000 0.850 54 D CB 1.549 42.156 40.800 -0.322 0.000 1.656 54 D HN 0.512 nan 8.370 nan 0.000 0.484 55 S N 1.274 116.922 115.700 -0.087 0.000 2.568 55 S HA 0.161 4.631 4.470 0.001 0.000 0.282 55 S C 0.086 174.713 174.600 0.045 0.000 1.338 55 S CA -0.513 57.670 58.200 -0.029 0.000 1.045 55 S CB 0.236 63.424 63.200 -0.020 0.000 0.873 55 S HN 0.570 nan 8.310 nan 0.000 0.516 56 c N 3.269 121.906 118.600 0.062 0.000 2.657 56 c HA 0.181 4.752 4.570 0.001 0.000 0.420 56 c C 1.494 175.612 174.090 0.047 0.000 1.323 56 c CA -0.346 56.032 56.329 0.081 0.000 1.894 56 c CB -0.760 41.781 42.510 0.052 0.000 2.681 56 c HN 0.902 nan 8.230 nan 0.000 0.613 57 E N 0.521 120.742 120.200 0.035 0.000 3.310 57 E HA 0.150 4.501 4.350 0.001 0.000 0.428 57 E C -0.515 176.093 176.600 0.012 0.000 0.365 57 E CA -0.469 55.943 56.400 0.019 0.000 2.592 57 E CB 0.110 29.818 29.700 0.013 0.000 2.230 57 E HN 0.599 nan 8.360 nan 0.000 0.451 58 D N 1.031 121.434 120.400 0.004 0.000 2.426 58 D HA 0.073 4.714 4.640 0.001 0.000 0.261 58 D C -0.686 175.619 176.300 0.009 0.000 1.245 58 D CA 0.602 54.604 54.000 0.003 0.000 0.917 58 D CB 0.144 40.942 40.800 -0.003 0.000 1.123 58 D HN 0.275 nan 8.370 nan 0.000 0.508 59 S N 0.484 116.194 115.700 0.017 0.000 3.614 59 S HA -0.200 4.271 4.470 0.001 0.000 0.360 59 S C 0.337 174.973 174.600 0.060 0.000 1.023 59 S CA 1.146 59.363 58.200 0.028 0.000 1.114 59 S CB -1.325 61.883 63.200 0.014 0.000 0.907 59 S HN 0.676 nan 8.310 nan 0.000 0.470 60 T N 0.094 114.692 114.554 0.074 0.000 2.901 60 T HA 0.766 5.117 4.350 0.001 0.000 0.293 60 T C -1.036 173.763 174.700 0.165 0.000 1.084 60 T CA -0.428 61.726 62.100 0.090 0.000 1.008 60 T CB 1.481 70.345 68.868 -0.007 0.000 1.170 60 T HN 0.613 nan 8.240 nan 0.000 0.509 61 Y N -0.753 119.525 120.300 -0.036 0.000 2.689 61 Y HA 0.741 5.292 4.550 0.001 0.000 0.333 61 Y C -1.337 174.537 175.900 -0.042 0.000 1.208 61 Y CA -1.048 57.029 58.100 -0.037 0.000 1.055 61 Y CB 1.156 39.593 38.460 -0.038 0.000 1.304 61 Y HN 0.702 nan 8.280 nan 0.000 0.455 62 T N 0.028 114.565 114.554 -0.028 0.000 3.172 62 T HA 0.266 4.616 4.350 0.001 0.000 0.320 62 T C -0.621 174.114 174.700 0.058 0.000 1.085 62 T CA -0.658 61.371 62.100 -0.119 0.000 1.052 62 T CB 1.477 70.266 68.868 -0.131 0.000 1.107 62 T HN 0.932 nan 8.240 nan 0.000 0.458 63 Q N 1.850 121.715 119.800 0.109 0.000 2.198 63 Q HA 0.527 4.868 4.340 0.001 0.000 0.209 63 Q C -0.459 175.560 176.000 0.031 0.000 0.848 63 Q CA -0.392 55.472 55.803 0.101 0.000 0.974 63 Q CB -0.090 28.749 28.738 0.169 0.000 1.115 63 Q HN 0.566 nan 8.270 nan 0.000 0.494 64 L N -0.402 120.814 121.223 -0.011 0.000 2.415 64 L HA 0.525 4.866 4.340 0.001 0.000 0.256 64 L C -1.148 175.717 176.870 -0.009 0.000 1.010 64 L CA -0.792 54.067 54.840 0.032 0.000 0.826 64 L CB 1.107 43.209 42.059 0.071 0.000 1.405 64 L HN 0.080 nan 8.230 nan 0.000 0.410 65 W N 2.001 123.339 121.300 0.064 0.000 2.322 65 W HA 0.349 5.009 4.660 0.001 0.000 0.328 65 W C 0.416 177.001 176.519 0.110 0.000 1.395 65 W CA 0.523 57.928 57.345 0.100 0.000 1.267 65 W CB 0.182 29.716 29.460 0.124 0.000 1.259 65 W HN 0.671 nan 8.180 nan 0.000 0.560 66 N N 1.413 120.296 118.700 0.305 0.000 2.853 66 N HA 0.653 5.394 4.740 0.001 0.000 0.258 66 N C -1.445 174.273 175.510 0.347 0.000 1.444 66 N CA -1.270 51.870 53.050 0.150 0.000 0.837 66 N CB 1.088 39.554 38.487 -0.034 0.000 1.489 66 N HN 0.431 nan 8.380 nan 0.000 0.529 67 W N 0.061 121.353 121.300 -0.012 0.000 1.048 67 W HA 0.531 5.191 4.660 0.000 0.000 0.296 67 W C -1.237 175.352 176.519 0.117 0.000 0.846 67 W CA -1.040 56.326 57.345 0.036 0.000 2.078 67 W CB -0.242 29.142 29.460 -0.127 0.000 1.618 67 W HN 0.457 nan 8.180 nan 0.000 0.497 68 V N -0.529 119.364 119.914 -0.034 0.000 2.732 68 V HA 0.496 4.616 4.120 0.001 0.000 0.297 68 V C -1.542 174.604 176.094 0.086 0.000 1.060 68 V CA -1.811 60.468 62.300 -0.036 0.000 1.038 68 V CB 1.353 33.098 31.823 -0.130 0.000 1.003 68 V HN -0.038 nan 8.190 nan 0.000 0.481 69 P HA 0.055 nan 4.420 nan 0.000 0.220 69 P C 0.155 177.400 177.300 -0.091 0.000 1.148 69 P CA 1.283 64.409 63.100 0.043 0.000 0.803 69 P CB 0.197 31.937 31.700 0.066 0.000 0.782 70 E N -2.563 117.518 120.200 -0.198 0.000 2.430 70 E HA 0.236 4.587 4.350 0.001 0.000 0.279 70 E C -0.766 175.667 176.600 -0.279 0.000 1.003 70 E CA -0.695 55.431 56.400 -0.457 0.000 0.801 70 E CB 1.474 30.962 29.700 -0.354 0.000 1.313 70 E HN -0.144 nan 8.360 nan 0.000 0.459 71 c N 0.882 119.308 118.600 -0.289 0.000 2.500 71 c HA 0.420 4.991 4.570 0.001 0.000 0.367 71 c C 1.023 174.951 174.090 -0.271 0.000 1.283 71 c CA -0.811 55.382 56.329 -0.227 0.000 2.456 71 c CB -0.301 42.115 42.510 -0.156 0.000 2.457 71 c HN 0.457 nan 8.230 nan 0.000 0.632 72 L N 1.294 122.260 121.223 -0.428 0.000 2.472 72 L HA 0.217 4.557 4.340 0.001 0.000 0.260 72 L C 0.619 177.342 176.870 -0.245 0.000 1.209 72 L CA 0.462 55.049 54.840 -0.421 0.000 0.817 72 L CB 0.127 41.758 42.059 -0.713 0.000 1.106 72 L HN 0.691 nan 8.230 nan 0.000 0.479 73 S N 0.101 115.753 115.700 -0.080 0.000 2.452 73 S HA 0.161 4.632 4.470 0.001 0.000 0.284 73 S C -0.126 174.583 174.600 0.181 0.000 1.171 73 S CA -0.653 57.569 58.200 0.036 0.000 1.064 73 S CB 0.504 63.707 63.200 0.006 0.000 0.967 73 S HN 0.530 nan 8.310 nan 0.000 0.484 74 c N 4.100 122.827 118.600 0.213 0.000 2.642 74 c HA 0.347 4.918 4.570 0.001 0.000 0.420 74 c C 1.733 175.862 174.090 0.064 0.000 1.349 74 c CA -0.599 55.818 56.329 0.147 0.000 1.821 74 c CB -1.077 41.473 42.510 0.065 0.000 2.637 74 c HN 0.981 nan 8.230 nan 0.000 0.605 75 G N 3.560 112.380 108.800 0.033 0.000 2.699 75 G HA2 0.372 4.333 3.960 0.001 0.000 0.246 75 G HA3 0.372 4.333 3.960 0.001 0.000 0.246 75 G C 0.374 175.270 174.900 -0.007 0.000 1.219 75 G CA 0.010 45.115 45.100 0.009 0.000 0.866 75 G HN 1.026 nan 8.290 nan 0.000 0.572 76 S N -0.253 115.439 115.700 -0.012 0.000 2.606 76 S HA 0.244 4.715 4.470 0.001 0.000 0.257 76 S C 0.698 175.281 174.600 -0.028 0.000 1.327 76 S CA -0.456 57.733 58.200 -0.019 0.000 0.984 76 S CB 0.611 63.799 63.200 -0.020 0.000 0.941 76 S HN 0.688 nan 8.310 nan 0.000 0.576 77 R N -0.862 119.619 120.500 -0.031 0.000 2.827 77 R HA 0.194 4.535 4.340 0.001 0.000 0.269 77 R C -0.137 176.136 176.300 -0.045 0.000 1.048 77 R CA -0.383 55.694 56.100 -0.038 0.000 1.173 77 R CB -0.130 30.148 30.300 -0.037 0.000 1.070 77 R HN 0.627 nan 8.270 nan 0.000 0.498 78 c N 1.154 119.722 118.600 -0.054 0.000 2.662 78 c HA 0.080 4.650 4.570 0.001 0.000 0.420 78 c C 1.503 175.550 174.090 -0.072 0.000 1.314 78 c CA -0.278 56.012 56.329 -0.065 0.000 1.963 78 c CB 0.495 42.961 42.510 -0.073 0.000 2.686 78 c HN 0.715 nan 8.230 nan 0.000 0.609 79 S N 1.906 117.558 115.700 -0.080 0.000 2.626 79 S HA 0.323 4.794 4.470 0.001 0.000 0.257 79 S C 0.607 175.135 174.600 -0.120 0.000 1.288 79 S CA -0.154 57.994 58.200 -0.087 0.000 0.980 79 S CB 0.432 63.583 63.200 -0.081 0.000 0.975 79 S HN 1.068 nan 8.310 nan 0.000 0.577 80 S N 1.012 116.638 115.700 -0.124 0.000 2.569 80 S HA 0.105 4.575 4.470 0.001 0.000 0.274 80 S C -0.048 174.388 174.600 -0.272 0.000 1.353 80 S CA 0.296 58.399 58.200 -0.161 0.000 1.023 80 S CB -0.119 63.004 63.200 -0.128 0.000 0.876 80 S HN 0.779 nan 8.310 nan 0.000 0.540 81 D N 0.219 120.414 120.400 -0.342 0.000 2.983 81 D HA -0.143 4.498 4.640 0.001 0.000 0.225 81 D C -0.204 175.793 176.300 -0.506 0.000 1.174 81 D CA 1.326 54.971 54.000 -0.592 0.000 0.831 81 D CB -1.078 39.047 40.800 -1.124 0.000 1.104 81 D HN 0.784 nan 8.370 nan 0.000 0.421 82 Q N -0.712 118.910 119.800 -0.298 0.000 2.399 82 Q HA 0.664 5.005 4.340 0.001 0.000 0.276 82 Q C -0.366 175.544 176.000 -0.151 0.000 1.098 82 Q CA -0.919 54.758 55.803 -0.211 0.000 0.827 82 Q CB 2.914 31.556 28.738 -0.159 0.000 1.386 82 Q HN -0.058 nan 8.270 nan 0.000 0.443 83 V N 0.621 120.467 119.914 -0.113 0.000 2.604 83 V HA 0.261 4.381 4.120 0.001 0.000 0.305 83 V C -0.429 175.625 176.094 -0.067 0.000 1.043 83 V CA -0.871 61.380 62.300 -0.082 0.000 0.888 83 V CB 1.639 33.422 31.823 -0.066 0.000 0.995 83 V HN 0.752 nan 8.190 nan 0.000 0.429 84 E N 2.388 122.552 120.200 -0.060 0.000 2.166 84 E HA 0.146 4.497 4.350 0.001 0.000 0.279 84 E C 0.767 177.339 176.600 -0.047 0.000 1.095 84 E CA 0.135 56.502 56.400 -0.054 0.000 0.888 84 E CB 1.020 30.688 29.700 -0.053 0.000 1.041 84 E HN 0.919 nan 8.360 nan 0.000 0.414 85 T N 1.144 115.671 114.554 -0.045 0.000 3.105 85 T HA 0.090 4.440 4.350 0.001 0.000 0.253 85 T C 0.342 175.018 174.700 -0.040 0.000 1.047 85 T CA -0.317 61.760 62.100 -0.037 0.000 0.944 85 T CB 0.191 69.041 68.868 -0.030 0.000 1.016 85 T HN 0.456 nan 8.240 nan 0.000 0.544 86 Q N 0.394 120.164 119.800 -0.050 0.000 2.443 86 Q HA 0.582 4.923 4.340 0.001 0.000 0.241 86 Q C -1.587 174.371 176.000 -0.070 0.000 0.880 86 Q CA -0.624 55.144 55.803 -0.059 0.000 0.974 86 Q CB 1.565 30.263 28.738 -0.066 0.000 1.482 86 Q HN 0.373 nan 8.270 nan 0.000 0.448 87 A N 2.135 124.916 122.820 -0.064 0.000 2.388 87 A HA 0.351 4.671 4.320 0.001 0.000 0.257 87 A C 0.196 177.727 177.584 -0.088 0.000 1.095 87 A CA -0.239 51.759 52.037 -0.065 0.000 0.791 87 A CB 0.411 19.382 19.000 -0.048 0.000 1.029 87 A HN 0.938 nan 8.150 nan 0.000 0.489 88 c N 4.298 122.844 118.600 -0.090 0.000 2.648 88 c HA 0.478 5.049 4.570 0.001 0.000 0.406 88 c C 1.163 175.210 174.090 -0.072 0.000 1.406 88 c CA 0.511 56.774 56.329 -0.110 0.000 1.610 88 c CB -2.077 40.389 42.510 -0.074 0.000 2.451 88 c HN 1.069 nan 8.230 nan 0.000 0.608 89 T N 3.626 118.130 114.554 -0.083 0.000 2.768 89 T HA 0.452 4.803 4.350 0.001 0.000 0.268 89 T C 1.069 175.778 174.700 0.015 0.000 0.969 89 T CA -0.676 61.404 62.100 -0.034 0.000 1.008 89 T CB 0.684 69.529 68.868 -0.039 0.000 1.371 89 T HN 0.672 nan 8.240 nan 0.000 0.587 90 R N 0.221 120.736 120.500 0.026 0.000 2.307 90 R HA 0.142 4.483 4.340 0.001 0.000 0.199 90 R C 1.086 177.439 176.300 0.087 0.000 1.000 90 R CA 0.835 56.970 56.100 0.058 0.000 1.023 90 R CB 0.045 30.358 30.300 0.021 0.000 0.908 90 R HN 0.715 nan 8.270 nan 0.000 0.473 91 E N -0.036 120.199 120.200 0.058 0.000 2.641 91 E HA 0.026 4.377 4.350 0.001 0.000 0.224 91 E C -0.335 176.292 176.600 0.045 0.000 0.951 91 E CA -0.068 56.368 56.400 0.060 0.000 1.102 91 E CB 0.905 30.603 29.700 -0.004 0.000 1.091 91 E HN 0.255 nan 8.360 nan 0.000 0.507 92 Q N 0.432 120.175 119.800 -0.094 0.000 2.391 92 Q HA 0.364 4.705 4.340 0.001 0.000 0.279 92 Q C -1.223 174.347 176.000 -0.718 0.000 1.028 92 Q CA -1.031 54.571 55.803 -0.335 0.000 0.836 92 Q CB 1.161 29.791 28.738 -0.179 0.000 1.414 92 Q HN -0.177 nan 8.270 nan 0.000 0.397 93 N N 1.162 119.260 118.700 -1.003 0.000 2.467 93 N HA 0.139 4.880 4.740 0.001 0.000 0.262 93 N C -0.829 174.471 175.510 -0.349 0.000 1.234 93 N CA -0.452 52.109 53.050 -0.814 0.000 0.952 93 N CB 1.105 39.213 38.487 -0.631 0.000 1.158 93 N HN 0.651 nan 8.380 nan 0.000 0.463 94 R N 2.507 122.872 120.500 -0.225 0.000 2.522 94 R HA 0.161 4.501 4.340 0.001 0.000 0.284 94 R C -0.482 175.752 176.300 -0.111 0.000 1.032 94 R CA 0.161 56.181 56.100 -0.134 0.000 1.049 94 R CB -0.017 30.228 30.300 -0.091 0.000 0.956 94 R HN 0.559 nan 8.270 nan 0.000 0.422 95 I N 4.636 125.151 120.570 -0.091 0.000 2.433 95 I HA 0.280 4.450 4.170 0.001 0.000 0.292 95 I C -0.460 175.622 176.117 -0.059 0.000 1.001 95 I CA -0.968 60.290 61.300 -0.070 0.000 1.119 95 I CB 1.958 39.921 38.000 -0.063 0.000 1.289 95 I HN 0.614 nan 8.210 nan 0.000 0.438 96 c N 3.906 122.474 118.600 -0.054 0.000 2.417 96 c HA 0.726 5.296 4.570 0.001 0.000 0.324 96 c C 0.437 174.497 174.090 -0.050 0.000 1.240 96 c CA -0.351 55.944 56.329 -0.056 0.000 1.632 96 c CB 1.350 43.823 42.510 -0.062 0.000 2.241 96 c HN 0.748 nan 8.230 nan 0.000 0.499 97 T N 0.847 115.370 114.554 -0.052 0.000 2.924 97 T HA 0.424 4.774 4.350 0.001 0.000 0.291 97 T C -0.314 174.353 174.700 -0.056 0.000 1.045 97 T CA -0.423 61.654 62.100 -0.039 0.000 1.015 97 T CB 0.910 69.764 68.868 -0.023 0.000 1.103 97 T HN 0.734 nan 8.240 nan 0.000 0.496 98 c N 2.968 121.550 118.600 -0.030 0.000 2.601 98 c HA 0.413 4.983 4.570 0.001 0.000 0.409 98 c C 1.324 175.406 174.090 -0.014 0.000 1.293 98 c CA -0.944 55.364 56.329 -0.035 0.000 2.101 98 c CB -0.766 41.783 42.510 0.066 0.000 2.639 98 c HN 0.874 nan 8.230 nan 0.000 0.592 99 R N 2.379 122.828 120.500 -0.085 0.000 2.615 99 R HA 0.393 4.733 4.340 0.001 0.000 0.270 99 R C -2.811 173.575 176.300 0.144 0.000 1.081 99 R CA -1.180 54.907 56.100 -0.021 0.000 1.154 99 R CB -0.601 29.635 30.300 -0.107 0.000 1.063 99 R HN 0.354 nan 8.270 nan 0.000 0.519 100 P HA -0.045 nan 4.420 nan 0.000 0.265 100 P C 0.581 178.047 177.300 0.276 0.000 1.187 100 P CA 1.446 64.646 63.100 0.167 0.000 0.766 100 P CB 0.500 32.263 31.700 0.104 0.000 0.820 101 G N -0.036 108.888 108.800 0.206 0.000 2.217 101 G HA2 -0.196 3.764 3.960 0.001 0.000 0.246 101 G HA3 -0.196 3.764 3.960 0.001 0.000 0.246 101 G C -0.601 174.323 174.900 0.040 0.000 0.990 101 G CA -0.567 44.603 45.100 0.116 0.000 0.627 101 G HN 0.395 nan 8.290 nan 0.000 0.522 102 W N 0.373 121.714 121.300 0.069 0.000 2.706 102 W HA 0.771 5.432 4.660 0.001 0.000 0.346 102 W C 0.261 176.868 176.519 0.147 0.000 1.071 102 W CA -1.186 56.213 57.345 0.091 0.000 1.206 102 W CB 0.678 30.145 29.460 0.012 0.000 1.413 102 W HN 0.345 nan 8.180 nan 0.000 0.542 103 Y N -0.611 119.810 120.300 0.203 0.000 2.659 103 Y HA 0.691 5.242 4.550 0.001 0.000 0.333 103 Y C -0.511 175.462 175.900 0.122 0.000 1.064 103 Y CA -2.882 55.290 58.100 0.120 0.000 1.141 103 Y CB 0.473 38.966 38.460 0.054 0.000 1.316 103 Y HN 0.421 nan 8.280 nan 0.000 0.509 104 c N 2.876 121.487 118.600 0.018 0.000 2.256 104 c HA 0.697 5.268 4.570 0.001 0.000 0.333 104 c C 1.490 175.486 174.090 -0.158 0.000 1.183 104 c CA 0.194 56.466 56.329 -0.096 0.000 1.692 104 c CB -1.413 41.105 42.510 0.014 0.000 2.274 104 c HN 1.015 nan 8.230 nan 0.000 0.509 105 A N 5.285 127.897 122.820 -0.347 0.000 1.855 105 A HA 0.079 4.399 4.320 0.001 0.000 0.215 105 A C 0.853 178.418 177.584 -0.032 0.000 1.191 105 A CA 1.092 53.013 52.037 -0.193 0.000 0.613 105 A CB -0.201 18.677 19.000 -0.204 0.000 0.829 105 A HN 0.799 nan 8.150 nan 0.000 0.442 106 L N 0.996 122.193 121.223 -0.044 0.000 2.342 106 L HA 0.368 4.709 4.340 0.001 0.000 0.276 106 L C -0.795 176.068 176.870 -0.012 0.000 0.997 106 L CA -0.565 54.267 54.840 -0.013 0.000 0.838 106 L CB 1.826 43.875 42.059 -0.016 0.000 1.224 106 L HN 0.215 nan 8.230 nan 0.000 0.416 107 S N 3.861 119.563 115.700 0.003 0.000 2.603 107 S HA 0.329 4.800 4.470 0.001 0.000 0.268 107 S C -0.230 174.369 174.600 -0.001 0.000 1.317 107 S CA -0.414 57.788 58.200 0.003 0.000 1.012 107 S CB 1.628 64.836 63.200 0.014 0.000 0.926 107 S HN 0.524 nan 8.310 nan 0.000 0.539 108 K N 0.196 120.593 120.400 -0.004 0.000 2.258 108 K HA 0.275 4.596 4.320 0.001 0.000 0.236 108 K C 1.044 177.644 176.600 0.000 0.000 1.008 108 K CA -0.765 55.520 56.287 -0.004 0.000 0.869 108 K CB 0.601 33.094 32.500 -0.011 0.000 1.171 108 K HN 0.456 nan 8.250 nan 0.000 0.447 109 Q N 0.698 120.500 119.800 0.003 0.000 2.142 109 Q HA -0.228 4.112 4.340 0.001 0.000 0.213 109 Q C -0.223 175.780 176.000 0.005 0.000 1.004 109 Q CA 1.801 57.608 55.803 0.008 0.000 0.883 109 Q CB 0.077 28.824 28.738 0.015 0.000 0.939 109 Q HN 0.547 nan 8.270 nan 0.000 0.413 110 E N -1.815 118.383 120.200 -0.002 0.000 2.287 110 E HA 0.434 4.785 4.350 0.001 0.000 0.274 110 E C -0.653 175.935 176.600 -0.020 0.000 0.896 110 E CA 0.259 56.653 56.400 -0.010 0.000 0.788 110 E CB 1.216 30.906 29.700 -0.016 0.000 1.244 110 E HN 0.296 nan 8.360 nan 0.000 0.408 111 G N 1.740 110.530 108.800 -0.017 0.000 2.500 111 G HA2 -0.169 3.791 3.960 0.001 0.000 0.209 111 G HA3 -0.169 3.791 3.960 0.001 0.000 0.209 111 G C -1.170 173.719 174.900 -0.018 0.000 1.283 111 G CA -0.430 44.657 45.100 -0.022 0.000 0.960 111 G HN 0.759 nan 8.290 nan 0.000 0.528 112 c N 0.231 118.815 118.600 -0.026 0.000 2.379 112 c HA 0.835 5.406 4.570 0.001 0.000 0.323 112 c C 1.780 175.847 174.090 -0.037 0.000 1.262 112 c CA 0.207 56.519 56.329 -0.028 0.000 1.581 112 c CB 1.105 43.596 42.510 -0.031 0.000 2.221 112 c HN 0.984 nan 8.230 nan 0.000 0.497 113 R N 2.503 122.983 120.500 -0.034 0.000 2.075 113 R HA 0.244 4.584 4.340 0.001 0.000 0.220 113 R C -0.254 176.019 176.300 -0.045 0.000 1.118 113 R CA 0.806 56.885 56.100 -0.035 0.000 0.986 113 R CB 0.056 30.341 30.300 -0.025 0.000 0.884 113 R HN 0.590 nan 8.270 nan 0.000 0.439 114 L N 0.879 122.071 121.223 -0.051 0.000 2.381 114 L HA 0.390 4.730 4.340 0.001 0.000 0.274 114 L C -1.576 175.242 176.870 -0.088 0.000 0.988 114 L CA -0.515 54.289 54.840 -0.059 0.000 0.824 114 L CB 1.787 43.817 42.059 -0.048 0.000 1.263 114 L HN 0.132 nan 8.230 nan 0.000 0.410 115 c N 3.924 122.483 118.600 -0.069 0.000 2.358 115 c HA 0.958 5.529 4.570 0.001 0.000 0.342 115 c C 0.369 174.518 174.090 0.099 0.000 1.234 115 c CA -0.360 55.947 56.329 -0.036 0.000 1.969 115 c CB 0.613 43.092 42.510 -0.051 0.000 2.346 115 c HN 0.976 nan 8.230 nan 0.000 0.525 116 A N 4.168 126.980 122.820 -0.013 0.000 2.454 116 A HA 0.904 5.224 4.320 0.001 0.000 0.302 116 A C -3.030 174.539 177.584 -0.026 0.000 1.079 116 A CA -1.422 50.610 52.037 -0.008 0.000 0.731 116 A CB 1.153 19.971 19.000 -0.305 0.000 1.299 116 A HN 0.597 nan 8.150 nan 0.000 0.413 117 P HA 0.304 nan 4.420 nan 0.000 0.276 117 P C -0.587 176.606 177.300 -0.178 0.000 1.230 117 P CA -0.057 62.584 63.100 -0.766 0.000 0.776 117 P CB 0.367 31.597 31.700 -0.783 0.000 0.888 118 L N 3.169 124.294 121.223 -0.162 0.000 2.559 118 L HA 0.052 4.393 4.340 0.001 0.000 0.274 118 L C 1.597 178.389 176.870 -0.129 0.000 1.205 118 L CA 0.116 54.908 54.840 -0.079 0.000 0.907 118 L CB -0.043 41.965 42.059 -0.085 0.000 1.153 118 L HN 0.426 nan 8.230 nan 0.000 0.490 119 R N 3.289 123.706 120.500 -0.138 0.000 2.756 119 R HA 0.051 4.392 4.340 0.001 0.000 0.264 119 R C -0.475 175.754 176.300 -0.117 0.000 1.026 119 R CA -0.066 55.958 56.100 -0.126 0.000 1.121 119 R CB 0.515 30.729 30.300 -0.144 0.000 0.999 119 R HN 0.433 nan 8.270 nan 0.000 0.449 120 K N 2.496 122.833 120.400 -0.105 0.000 2.206 120 K HA 0.227 4.547 4.320 0.001 0.000 0.264 120 K C -0.796 175.754 176.600 -0.083 0.000 0.967 120 K CA -0.489 55.747 56.287 -0.085 0.000 0.844 120 K CB 1.837 34.294 32.500 -0.071 0.000 1.099 120 K HN 0.579 nan 8.250 nan 0.000 0.441 121 c N 4.259 122.827 118.600 -0.053 0.000 2.322 121 c HA 0.268 4.839 4.570 0.001 0.000 0.343 121 c C 1.210 175.329 174.090 0.049 0.000 1.190 121 c CA -0.689 55.631 56.329 -0.016 0.000 1.704 121 c CB -0.822 41.697 42.510 0.016 0.000 2.293 121 c HN 0.602 nan 8.230 nan 0.000 0.523 122 R N 2.969 123.509 120.500 0.067 0.000 2.995 122 R HA 0.152 4.492 4.340 0.001 0.000 0.287 122 R C -2.353 174.100 176.300 0.256 0.000 1.168 122 R CA -0.760 55.430 56.100 0.151 0.000 1.183 122 R CB -0.327 30.052 30.300 0.132 0.000 1.157 122 R HN 0.357 nan 8.270 nan 0.000 0.577 123 P HA 0.018 nan 4.420 nan 0.000 0.267 123 P C 0.290 177.645 177.300 0.091 0.000 1.209 123 P CA 0.925 64.103 63.100 0.130 0.000 0.763 123 P CB 0.621 32.380 31.700 0.098 0.000 0.816 124 G N 2.125 110.908 108.800 -0.028 0.000 2.254 124 G HA2 -0.211 3.750 3.960 0.001 0.000 0.225 124 G HA3 -0.211 3.750 3.960 0.001 0.000 0.225 124 G C -0.208 174.418 174.900 -0.458 0.000 1.003 124 G CA -0.536 44.400 45.100 -0.275 0.000 0.622 124 G HN 0.408 nan 8.290 nan 0.000 0.507 125 F N 1.486 121.427 119.950 -0.014 0.000 2.443 125 F HA 0.675 5.203 4.527 0.001 0.000 0.335 125 F C 0.836 176.604 175.800 -0.054 0.000 1.104 125 F CA -0.289 57.693 58.000 -0.030 0.000 1.013 125 F CB 2.151 41.134 39.000 -0.028 0.000 1.136 125 F HN 0.271 nan 8.300 nan 0.000 0.470 126 G N 1.270 110.126 108.800 0.094 0.000 2.452 126 G HA2 0.495 4.455 3.960 0.001 0.000 0.324 126 G HA3 0.495 4.455 3.960 0.001 0.000 0.324 126 G C -1.057 173.851 174.900 0.013 0.000 1.214 126 G CA -0.883 44.222 45.100 0.008 0.000 0.947 126 G HN 0.494 nan 8.290 nan 0.000 0.478 127 V N 2.194 122.098 119.914 -0.016 0.000 2.539 127 V HA 0.067 4.188 4.120 0.001 0.000 0.294 127 V C 1.604 177.684 176.094 -0.024 0.000 0.994 127 V CA 1.030 63.315 62.300 -0.026 0.000 1.169 127 V CB 0.028 31.828 31.823 -0.039 0.000 0.898 127 V HN 0.996 nan 8.190 nan 0.000 0.471 128 A N 6.578 129.387 122.820 -0.019 0.000 1.826 128 A HA 0.061 4.381 4.320 0.001 0.000 0.214 128 A C 1.421 178.989 177.584 -0.026 0.000 1.212 128 A CA 1.034 53.060 52.037 -0.018 0.000 0.605 128 A CB 0.056 19.049 19.000 -0.012 0.000 0.861 128 A HN 0.592 nan 8.150 nan 0.000 0.447 129 R N -0.365 120.115 120.500 -0.034 0.000 2.561 129 R HA 0.451 4.791 4.340 0.001 0.000 0.297 129 R C -3.092 173.181 176.300 -0.045 0.000 0.969 129 R CA -2.376 53.703 56.100 -0.035 0.000 0.879 129 R CB 1.280 31.561 30.300 -0.032 0.000 1.178 129 R HN 0.134 nan 8.270 nan 0.000 0.445 130 P HA 0.073 nan 4.420 nan 0.000 0.273 130 P C -0.365 176.905 177.300 -0.050 0.000 1.258 130 P CA -0.145 62.931 63.100 -0.040 0.000 0.802 130 P CB 0.437 32.123 31.700 -0.025 0.000 1.040 131 G N -0.844 107.928 108.800 -0.047 0.000 2.372 131 G HA2 0.523 4.484 3.960 0.001 0.000 0.323 131 G HA3 0.523 4.484 3.960 0.001 0.000 0.323 131 G C -0.049 174.851 174.900 -0.000 0.000 1.152 131 G CA -0.270 44.798 45.100 -0.052 0.000 0.906 131 G HN 0.518 nan 8.290 nan 0.000 0.460 132 T N -0.197 114.364 114.554 0.012 0.000 2.924 132 T HA 0.338 4.689 4.350 0.001 0.000 0.301 132 T C 0.832 175.590 174.700 0.097 0.000 1.120 132 T CA -0.439 61.688 62.100 0.044 0.000 0.940 132 T CB 1.311 70.199 68.868 0.034 0.000 1.591 132 T HN 0.405 nan 8.240 nan 0.000 0.578 133 E N 0.272 120.529 120.200 0.095 0.000 2.465 133 E HA 0.100 4.451 4.350 0.001 0.000 0.191 133 E C 1.257 177.939 176.600 0.137 0.000 1.053 133 E CA 0.482 56.954 56.400 0.121 0.000 0.869 133 E CB 0.129 29.876 29.700 0.078 0.000 0.977 133 E HN 0.827 nan 8.360 nan 0.000 0.483 134 T N -2.985 111.651 114.554 0.136 0.000 3.009 134 T HA 0.074 4.425 4.350 0.001 0.000 0.267 134 T C 0.431 175.232 174.700 0.169 0.000 0.942 134 T CA -0.167 62.016 62.100 0.138 0.000 0.883 134 T CB 0.542 69.457 68.868 0.077 0.000 1.192 134 T HN 0.020 nan 8.240 nan 0.000 0.524 135 S N 0.663 116.434 115.700 0.118 0.000 2.571 135 S HA 0.616 5.087 4.470 0.001 0.000 0.284 135 S C -0.999 173.457 174.600 -0.240 0.000 1.128 135 S CA -0.726 57.465 58.200 -0.015 0.000 0.970 135 S CB 2.197 65.379 63.200 -0.030 0.000 1.039 135 S HN 0.130 nan 8.310 nan 0.000 0.485 136 D N 0.988 121.007 120.400 -0.635 0.000 2.346 136 D HA 0.270 4.910 4.640 0.001 0.000 0.249 136 D C -0.236 175.831 176.300 -0.388 0.000 1.308 136 D CA -0.319 53.136 54.000 -0.909 0.000 0.987 136 D CB 0.712 40.876 40.800 -1.061 0.000 1.114 136 D HN 0.419 nan 8.370 nan 0.000 0.529 137 V N 0.922 120.650 119.914 -0.311 0.000 2.509 137 V HA 0.237 4.358 4.120 0.001 0.000 0.284 137 V C -0.012 175.990 176.094 -0.154 0.000 1.047 137 V CA -0.708 61.485 62.300 -0.178 0.000 0.952 137 V CB 1.615 33.356 31.823 -0.136 0.000 0.988 137 V HN 0.264 nan 8.190 nan 0.000 0.469 138 V N 3.979 123.828 119.914 -0.108 0.000 2.407 138 V HA 0.309 4.430 4.120 0.001 0.000 0.278 138 V C 0.042 176.099 176.094 -0.062 0.000 1.037 138 V CA -0.372 61.877 62.300 -0.085 0.000 0.900 138 V CB 1.216 33.002 31.823 -0.062 0.000 0.983 138 V HN 0.984 nan 8.190 nan 0.000 0.459 139 c N 5.787 124.346 118.600 -0.067 0.000 2.382 139 c HA 0.864 5.434 4.570 0.001 0.000 0.327 139 c C -0.021 174.081 174.090 0.021 0.000 1.250 139 c CA -0.930 55.377 56.329 -0.038 0.000 1.707 139 c CB 0.719 43.162 42.510 -0.112 0.000 2.272 139 c HN 1.059 nan 8.230 nan 0.000 0.506 140 K N 2.241 122.726 120.400 0.141 0.000 2.598 140 K HA 0.503 4.824 4.320 0.001 0.000 0.271 140 K C -3.421 173.329 176.600 0.251 0.000 0.947 140 K CA -1.185 55.240 56.287 0.230 0.000 0.854 140 K CB 0.893 33.453 32.500 0.101 0.000 1.401 140 K HN 0.177 nan 8.250 nan 0.000 0.415 141 P HA 0.001 nan 4.420 nan 0.000 0.273 141 P C -0.465 176.811 177.300 -0.039 0.000 1.252 141 P CA -0.420 62.636 63.100 -0.074 0.000 0.809 141 P CB 0.342 31.946 31.700 -0.159 0.000 1.017 142 c N -0.062 118.491 118.600 -0.078 0.000 2.365 142 c HA 0.672 5.243 4.570 0.001 0.000 0.351 142 c C 0.763 174.839 174.090 -0.023 0.000 1.240 142 c CA -0.789 55.510 56.329 -0.049 0.000 2.062 142 c CB 0.287 42.754 42.510 -0.071 0.000 2.387 142 c HN 0.588 nan 8.230 nan 0.000 0.537 143 A N 3.819 126.632 122.820 -0.012 0.000 2.540 143 A HA 0.381 4.702 4.320 0.001 0.000 0.239 143 A C -2.224 175.374 177.584 0.024 0.000 1.061 143 A CA -0.468 51.572 52.037 0.004 0.000 0.758 143 A CB -0.666 18.336 19.000 0.003 0.000 0.991 143 A HN 0.759 nan 8.150 nan 0.000 0.502 144 P HA 0.176 nan 4.420 nan 0.000 0.257 144 P C 0.920 178.280 177.300 0.100 0.000 1.162 144 P CA 2.085 65.224 63.100 0.065 0.000 0.762 144 P CB 0.242 31.966 31.700 0.040 0.000 0.753 145 G N 1.420 110.343 108.800 0.206 0.000 2.175 145 G HA2 -0.108 3.852 3.960 0.001 0.000 0.182 145 G HA3 -0.108 3.852 3.960 0.001 0.000 0.182 145 G C 0.066 175.094 174.900 0.213 0.000 1.003 145 G CA 0.044 45.327 45.100 0.304 0.000 0.666 145 G HN 0.812 nan 8.290 nan 0.000 0.506 146 T N -1.489 113.037 114.554 -0.046 0.000 2.841 146 T HA 0.885 5.235 4.350 0.001 0.000 0.296 146 T C -0.641 173.875 174.700 -0.307 0.000 1.166 146 T CA -0.318 61.601 62.100 -0.301 0.000 1.007 146 T CB 2.878 71.668 68.868 -0.129 0.000 1.253 146 T HN 1.700 nan 8.240 nan 0.000 0.511 147 F N -1.753 117.928 119.950 -0.449 0.000 2.779 147 F HA 0.871 5.398 4.527 0.001 0.000 0.316 147 F C -1.267 174.442 175.800 -0.151 0.000 1.164 147 F CA -1.056 56.787 58.000 -0.263 0.000 0.924 147 F CB 1.554 40.415 39.000 -0.232 0.000 1.348 147 F HN 0.827 nan 8.300 nan 0.000 0.467 148 S N 1.538 117.075 115.700 -0.272 0.000 2.614 148 S HA 0.260 4.731 4.470 0.001 0.000 0.259 148 S C -1.055 173.541 174.600 -0.007 0.000 1.118 148 S CA -0.558 57.429 58.200 -0.354 0.000 1.065 148 S CB 0.269 63.338 63.200 -0.218 0.000 1.121 148 S HN 1.002 nan 8.310 nan 0.000 0.458 149 N N 3.050 121.814 118.700 0.106 0.000 2.378 149 N HA 0.102 4.843 4.740 0.001 0.000 0.243 149 N C -0.316 175.239 175.510 0.076 0.000 1.137 149 N CA -0.242 52.907 53.050 0.165 0.000 0.862 149 N CB 0.798 39.441 38.487 0.260 0.000 1.116 149 N HN 0.419 nan 8.380 nan 0.000 0.499 150 T N -0.348 114.218 114.554 0.020 0.000 2.881 150 T HA 0.292 4.643 4.350 0.001 0.000 0.290 150 T C -1.008 173.699 174.700 0.012 0.000 1.000 150 T CA -0.300 61.804 62.100 0.008 0.000 0.978 150 T CB 1.034 69.888 68.868 -0.024 0.000 0.997 150 T HN 0.088 nan 8.240 nan 0.000 0.443 151 T N 3.980 118.544 114.554 0.017 0.000 2.863 151 T HA 0.491 4.842 4.350 0.001 0.000 0.299 151 T C -0.243 174.451 174.700 -0.009 0.000 0.973 151 T CA -0.105 62.003 62.100 0.013 0.000 0.994 151 T CB 0.113 68.989 68.868 0.012 0.000 0.961 151 T HN 0.508 nan 8.240 nan 0.000 0.552 152 S N 1.267 116.957 115.700 -0.017 0.000 2.595 152 S HA 0.519 4.990 4.470 0.001 0.000 0.281 152 S C 0.924 175.499 174.600 -0.041 0.000 1.117 152 S CA -0.688 57.493 58.200 -0.031 0.000 0.873 152 S CB 1.460 64.640 63.200 -0.033 0.000 1.108 152 S HN 0.541 nan 8.310 nan 0.000 0.477 153 S N 0.830 116.501 115.700 -0.050 0.000 2.577 153 S HA 0.150 4.621 4.470 0.001 0.000 0.219 153 S C 1.017 175.587 174.600 -0.050 0.000 0.962 153 S CA 0.612 58.776 58.200 -0.060 0.000 0.921 153 S CB -0.251 62.904 63.200 -0.075 0.000 0.789 153 S HN 0.862 nan 8.310 nan 0.000 0.497 154 T N -2.756 111.773 114.554 -0.042 0.000 3.177 154 T HA 0.215 4.566 4.350 0.001 0.000 0.262 154 T C -0.231 174.443 174.700 -0.043 0.000 0.959 154 T CA -0.147 61.930 62.100 -0.038 0.000 0.996 154 T CB -0.629 68.222 68.868 -0.029 0.000 1.185 154 T HN 0.114 nan 8.240 nan 0.000 0.486 155 D N 3.212 123.583 120.400 -0.048 0.000 2.487 155 D HA 0.318 4.959 4.640 0.001 0.000 0.243 155 D C 0.422 176.677 176.300 -0.077 0.000 1.154 155 D CA -0.012 53.949 54.000 -0.065 0.000 0.876 155 D CB 0.615 41.372 40.800 -0.072 0.000 1.161 155 D HN 0.714 nan 8.370 nan 0.000 0.478 156 I N -1.514 119.001 120.570 -0.091 0.000 2.924 156 I HA 0.389 4.560 4.170 0.001 0.000 0.316 156 I C -0.199 175.826 176.117 -0.153 0.000 1.014 156 I CA -1.052 60.190 61.300 -0.096 0.000 1.106 156 I CB 1.227 39.182 38.000 -0.076 0.000 1.311 156 I HN 0.134 nan 8.210 nan 0.000 0.502 157 c N 3.784 122.296 118.600 -0.147 0.000 2.592 157 c HA 0.172 4.743 4.570 0.001 0.000 0.408 157 c C 0.889 174.838 174.090 -0.234 0.000 1.436 157 c CA -0.289 55.913 56.329 -0.211 0.000 1.595 157 c CB -1.770 40.655 42.510 -0.141 0.000 2.487 157 c HN 0.749 nan 8.230 nan 0.000 0.610 158 R N 3.692 123.961 120.500 -0.385 0.000 2.540 158 R HA 0.532 4.873 4.340 0.001 0.000 0.287 158 R C -3.072 173.117 176.300 -0.184 0.000 0.980 158 R CA -1.814 54.113 56.100 -0.288 0.000 0.966 158 R CB 0.187 30.282 30.300 -0.342 0.000 1.106 158 R HN 0.280 nan 8.270 nan 0.000 0.480 159 P HA -0.008 nan 4.420 nan 0.000 0.266 159 P C -0.757 176.627 177.300 0.139 0.000 1.195 159 P CA 0.113 63.224 63.100 0.019 0.000 0.768 159 P CB 0.285 32.008 31.700 0.038 0.000 0.838 160 H N 0.311 119.510 119.070 0.214 0.000 2.929 160 H HA -0.005 4.552 4.556 0.001 0.000 0.358 160 H C 0.941 176.318 175.328 0.081 0.000 1.111 160 H CA 0.381 56.516 56.048 0.145 0.000 1.409 160 H CB 0.299 30.075 29.762 0.024 0.000 1.373 160 H HN 0.458 nan 8.280 nan 0.000 0.610 161 Q N 1.117 121.013 119.800 0.159 0.000 2.450 161 Q HA 0.033 4.374 4.340 0.001 0.000 0.294 161 Q C -0.501 175.540 176.000 0.067 0.000 1.129 161 Q CA 0.311 56.164 55.803 0.083 0.000 0.970 161 Q CB 0.494 29.243 28.738 0.020 0.000 1.294 161 Q HN 0.509 nan 8.270 nan 0.000 0.453 162 I N 1.648 122.244 120.570 0.044 0.000 2.441 162 I HA 0.383 4.553 4.170 0.001 0.000 0.295 162 I C -1.151 174.972 176.117 0.011 0.000 0.994 162 I CA -0.508 60.809 61.300 0.029 0.000 1.144 162 I CB 1.309 39.328 38.000 0.032 0.000 1.314 162 I HN 0.664 nan 8.210 nan 0.000 0.445 163 c N 4.595 123.196 118.600 0.001 0.000 3.239 163 c HA 0.271 4.842 4.570 0.001 0.000 0.329 163 c C 0.821 174.905 174.090 -0.010 0.000 1.252 163 c CA -0.776 55.549 56.329 -0.008 0.000 1.323 163 c CB 1.808 44.308 42.510 -0.018 0.000 1.663 163 c HN 0.864 nan 8.230 nan 0.000 0.487 164 N N 0.464 119.158 118.700 -0.010 0.000 2.148 164 N HA -0.013 4.728 4.740 0.001 0.000 0.186 164 N C 0.188 175.689 175.510 -0.015 0.000 1.031 164 N CA 0.933 53.977 53.050 -0.010 0.000 0.848 164 N CB -0.078 38.404 38.487 -0.008 0.000 1.005 164 N HN 0.472 nan 8.380 nan 0.000 0.427 165 V N 2.072 121.975 119.914 -0.017 0.000 2.320 165 V HA 0.172 4.292 4.120 0.001 0.000 0.265 165 V C 0.001 176.078 176.094 -0.030 0.000 1.048 165 V CA -0.537 61.750 62.300 -0.022 0.000 0.865 165 V CB 1.037 32.848 31.823 -0.020 0.000 1.043 165 V HN -0.021 nan 8.190 nan 0.000 0.474 166 V N 5.966 125.859 119.914 -0.034 0.000 2.054 166 V HA 0.126 4.246 4.120 0.001 0.000 0.243 166 V C 1.556 177.621 176.094 -0.048 0.000 1.480 166 V CA 0.722 62.994 62.300 -0.048 0.000 1.440 166 V CB -0.478 31.313 31.823 -0.052 0.000 1.489 166 V HN 0.987 nan 8.190 nan 0.000 0.502 167 A N 4.974 127.766 122.820 -0.046 0.000 1.844 167 A HA -0.051 4.269 4.320 0.001 0.000 0.214 167 A C 0.799 178.351 177.584 -0.053 0.000 1.217 167 A CA 1.392 53.403 52.037 -0.044 0.000 0.644 167 A CB -0.284 18.692 19.000 -0.041 0.000 0.850 167 A HN 0.572 nan 8.150 nan 0.000 0.456 168 I N 0.568 121.100 120.570 -0.064 0.000 2.354 168 I HA 0.370 4.541 4.170 0.001 0.000 0.292 168 I C -2.521 173.533 176.117 -0.105 0.000 0.989 168 I CA -2.257 58.999 61.300 -0.074 0.000 1.188 168 I CB 1.542 39.501 38.000 -0.068 0.000 1.342 168 I HN 0.056 nan 8.210 nan 0.000 0.457 169 P HA 0.169 nan 4.420 nan 0.000 0.269 169 P C 0.105 177.277 177.300 -0.214 0.000 1.209 169 P CA -0.307 62.697 63.100 -0.159 0.000 0.776 169 P CB 0.566 32.192 31.700 -0.122 0.000 0.876 170 G N 2.086 110.656 108.800 -0.383 0.000 2.372 170 G HA2 0.379 4.340 3.960 0.001 0.000 0.283 170 G HA3 0.379 4.340 3.960 0.001 0.000 0.283 170 G C -0.287 174.435 174.900 -0.296 0.000 1.177 170 G CA -0.427 44.379 45.100 -0.490 0.000 0.842 170 G HN 0.582 nan 8.290 nan 0.000 0.503 171 N N 0.237 118.933 118.700 -0.007 0.000 2.518 171 N HA 0.469 5.210 4.740 0.001 0.000 0.284 171 N C 0.888 176.555 175.510 0.262 0.000 1.230 171 N CA -0.437 52.671 53.050 0.095 0.000 0.941 171 N CB 1.398 39.897 38.487 0.019 0.000 1.219 171 N HN 0.366 nan 8.380 nan 0.000 0.560 172 A N -0.690 122.216 122.820 0.142 0.000 2.248 172 A HA 0.020 4.341 4.320 0.001 0.000 0.210 172 A C 1.155 178.802 177.584 0.105 0.000 1.174 172 A CA 0.835 52.933 52.037 0.102 0.000 0.750 172 A CB -0.735 18.241 19.000 -0.041 0.000 0.780 172 A HN 0.632 nan 8.150 nan 0.000 0.478 173 S N -1.526 114.241 115.700 0.111 0.000 2.524 173 S HA 0.408 4.878 4.470 0.001 0.000 0.222 173 S C 0.445 175.144 174.600 0.164 0.000 1.040 173 S CA 0.046 58.307 58.200 0.102 0.000 0.915 173 S CB 0.176 63.390 63.200 0.024 0.000 0.831 173 S HN 0.508 nan 8.310 nan 0.000 0.492 174 M N 1.288 120.942 119.600 0.091 0.000 2.572 174 M HA 0.386 4.867 4.480 0.001 0.000 0.299 174 M C -1.628 174.439 176.300 -0.389 0.000 1.205 174 M CA -0.754 54.508 55.300 -0.065 0.000 0.876 174 M CB 2.055 34.620 32.600 -0.058 0.000 1.728 174 M HN -0.104 nan 8.290 nan 0.000 0.458 175 D N 1.512 121.452 120.400 -0.767 0.000 2.341 175 D HA 0.461 5.101 4.640 0.001 0.000 0.245 175 D C -0.445 175.647 176.300 -0.347 0.000 1.106 175 D CA 0.212 53.661 54.000 -0.918 0.000 0.905 175 D CB 1.347 41.611 40.800 -0.894 0.000 1.202 175 D HN 0.665 nan 8.370 nan 0.000 0.426 176 A N 2.204 124.882 122.820 -0.237 0.000 2.483 176 A HA 0.370 4.691 4.320 0.001 0.000 0.238 176 A C -0.097 177.403 177.584 -0.140 0.000 1.070 176 A CA -0.307 51.607 52.037 -0.206 0.000 0.770 176 A CB 0.286 19.153 19.000 -0.223 0.000 1.008 176 A HN 0.368 nan 8.150 nan 0.000 0.497 177 V N 0.594 120.440 119.914 -0.113 0.000 2.732 177 V HA 0.530 4.651 4.120 0.001 0.000 0.310 177 V C 0.281 176.338 176.094 -0.061 0.000 1.053 177 V CA -0.733 61.520 62.300 -0.079 0.000 0.957 177 V CB 1.013 32.795 31.823 -0.067 0.000 1.018 177 V HN 1.118 nan 8.190 nan 0.000 0.452 178 c N 0.000 118.573 118.600 -0.045 0.000 2.653 178 c HA 0.000 4.571 4.570 0.001 0.000 0.325 178 c CA 0.000 56.308 56.329 -0.035 0.000 1.963 178 c CB 0.000 42.493 42.510 -0.028 0.000 2.134 178 c HN 0.000 nan 8.230 nan 0.000 0.568