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 1rcm_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGCRL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.575 176.600 -0.042 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 1 K CB 0.000 32.351 32.500 -0.248 0.000 1.064 2 V N 3.228 123.115 119.914 -0.045 0.000 2.333 2 V HA 0.370 4.487 4.120 -0.005 0.000 0.274 2 V C -0.454 175.646 176.094 0.010 0.000 1.028 2 V CA -0.476 61.865 62.300 0.069 0.000 0.851 2 V CB -0.194 31.677 31.823 0.081 0.000 1.000 2 V HN 0.554 nan 8.190 nan 0.000 0.456 3 F N 2.663 122.624 119.950 0.018 0.000 2.450 3 F HA 0.537 5.060 4.527 -0.007 0.000 0.339 3 F C 1.335 177.057 175.800 -0.130 0.000 1.146 3 F CA 0.525 58.473 58.000 -0.086 0.000 1.267 3 F CB 0.649 39.532 39.000 -0.195 0.000 1.178 3 F HN 0.542 nan 8.300 nan 0.000 0.585 4 G N 1.417 110.241 108.800 0.039 0.000 2.504 4 G HA2 0.241 4.197 3.960 -0.005 0.000 0.288 4 G HA3 0.241 4.197 3.960 -0.005 0.000 0.288 4 G C 0.748 175.479 174.900 -0.281 0.000 1.182 4 G CA -0.602 44.474 45.100 -0.040 0.000 0.894 4 G HN 0.742 nan 8.290 nan 0.000 0.521 5 R N -0.317 120.019 120.500 -0.272 0.000 2.082 5 R HA -0.139 4.198 4.340 -0.005 0.000 0.234 5 R C 2.481 178.677 176.300 -0.173 0.000 1.136 5 R CA 2.242 58.142 56.100 -0.332 0.000 0.935 5 R CB -0.738 29.619 30.300 0.095 0.000 0.842 5 R HN 0.545 nan 8.270 nan 0.000 0.430 6 C N 0.651 119.921 119.300 -0.050 0.000 2.422 6 C HA -0.055 4.402 4.460 -0.005 0.000 0.279 6 C C 2.545 177.518 174.990 -0.029 0.000 1.305 6 C CA 0.793 59.799 59.018 -0.021 0.000 1.757 6 C CB -0.888 26.855 27.740 0.005 0.000 1.962 6 C HN 0.648 nan 8.230 nan 0.000 0.499 7 E N 0.485 120.672 120.200 -0.021 0.000 2.047 7 E HA -0.211 4.136 4.350 -0.005 0.000 0.191 7 E C 2.063 178.686 176.600 0.039 0.000 0.987 7 E CA 1.011 57.443 56.400 0.053 0.000 0.799 7 E CB -0.155 29.611 29.700 0.109 0.000 0.752 7 E HN 0.507 nan 8.360 nan 0.000 0.449 8 L N 0.867 122.014 121.223 -0.128 0.000 2.056 8 L HA -0.016 4.321 4.340 -0.005 0.000 0.207 8 L C 2.275 178.983 176.870 -0.270 0.000 1.078 8 L CA 1.992 56.592 54.840 -0.400 0.000 0.749 8 L CB -0.711 40.959 42.059 -0.649 0.000 0.901 8 L HN 0.159 nan 8.230 nan 0.000 0.433 9 A N -0.218 122.502 122.820 -0.168 0.000 1.892 9 A HA -0.230 4.087 4.320 -0.005 0.000 0.218 9 A C 2.468 180.017 177.584 -0.057 0.000 1.188 9 A CA 2.287 54.279 52.037 -0.076 0.000 0.631 9 A CB -1.312 17.679 19.000 -0.014 0.000 0.822 9 A HN 0.578 nan 8.150 nan 0.000 0.447 10 A N -0.448 122.349 122.820 -0.040 0.000 1.902 10 A HA 0.170 4.487 4.320 -0.005 0.000 0.217 10 A C 2.511 180.085 177.584 -0.016 0.000 1.181 10 A CA 2.174 54.201 52.037 -0.017 0.000 0.623 10 A CB -1.009 17.993 19.000 0.003 0.000 0.818 10 A HN 1.133 nan 8.150 nan 0.000 0.443 11 A N -0.703 122.101 122.820 -0.028 0.000 1.930 11 A HA -0.067 4.250 4.320 -0.005 0.000 0.217 11 A C 2.247 179.840 177.584 0.014 0.000 1.175 11 A CA 1.702 53.748 52.037 0.015 0.000 0.627 11 A CB -0.499 18.473 19.000 -0.048 0.000 0.815 11 A HN 0.533 nan 8.150 nan 0.000 0.443 12 M N -0.880 118.642 119.600 -0.129 0.000 2.132 12 M HA -0.117 4.360 4.480 -0.005 0.000 0.263 12 M C 2.282 178.512 176.300 -0.116 0.000 1.065 12 M CA 1.861 57.053 55.300 -0.180 0.000 1.122 12 M CB -0.290 32.172 32.600 -0.230 0.000 1.365 12 M HN 0.470 nan 8.290 nan 0.000 0.411 13 K N 0.688 121.046 120.400 -0.069 0.000 2.057 13 K HA -0.163 4.153 4.320 -0.005 0.000 0.207 13 K C 1.978 178.550 176.600 -0.048 0.000 1.049 13 K CA 1.438 57.697 56.287 -0.047 0.000 0.931 13 K CB -0.003 32.485 32.500 -0.020 0.000 0.714 13 K HN 0.243 nan 8.250 nan 0.000 0.440 14 R N -0.655 119.822 120.500 -0.039 0.000 2.152 14 R HA -0.114 4.223 4.340 -0.005 0.000 0.232 14 R C 1.301 177.492 176.300 -0.182 0.000 1.117 14 R CA 1.387 57.428 56.100 -0.098 0.000 0.981 14 R CB -0.201 30.023 30.300 -0.126 0.000 0.870 14 R HN 0.387 nan 8.270 nan 0.000 0.451 15 H N -1.290 117.691 119.070 -0.150 0.000 2.524 15 H HA 0.198 4.752 4.556 -0.005 0.000 0.280 15 H C 0.801 175.996 175.328 -0.221 0.000 1.018 15 H CA 0.575 56.513 56.048 -0.184 0.000 1.165 15 H CB 0.765 30.392 29.762 -0.225 0.000 1.411 15 H HN 0.391 nan 8.280 nan 0.000 0.569 16 G N 0.662 109.398 108.800 -0.105 0.000 2.182 16 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.248 16 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.248 16 G C 0.772 175.574 174.900 -0.163 0.000 1.042 16 G CA 0.387 45.427 45.100 -0.100 0.000 0.775 16 G HN 0.465 nan 8.290 nan 0.000 0.501 17 L N -0.456 120.601 121.223 -0.277 0.000 2.477 17 L HA 0.200 4.537 4.340 -0.005 0.000 0.220 17 L C 1.207 177.969 176.870 -0.179 0.000 1.106 17 L CA 0.130 54.662 54.840 -0.513 0.000 0.851 17 L CB 0.158 41.612 42.059 -1.008 0.000 0.994 17 L HN 0.262 nan 8.230 nan 0.000 0.462 18 D N 0.821 121.206 120.400 -0.025 0.000 2.358 18 D HA -0.000 4.637 4.640 -0.005 0.000 0.258 18 D C 0.393 176.789 176.300 0.161 0.000 1.223 18 D CA 0.377 54.445 54.000 0.114 0.000 0.886 18 D CB 0.275 41.121 40.800 0.077 0.000 1.120 18 D HN 0.017 nan 8.370 nan 0.000 0.482 19 N N 2.099 120.957 118.700 0.264 0.000 2.782 19 N HA -0.288 4.449 4.740 -0.005 0.000 0.251 19 N C -1.110 174.553 175.510 0.255 0.000 1.101 19 N CA 0.316 53.508 53.050 0.237 0.000 0.764 19 N CB -1.727 36.836 38.487 0.128 0.000 1.122 19 N HN 0.464 nan 8.380 nan 0.000 0.561 20 Y N 1.290 121.726 120.300 0.226 0.000 2.569 20 Y HA 0.247 4.794 4.550 -0.004 0.000 0.332 20 Y C 1.072 177.183 175.900 0.351 0.000 1.120 20 Y CA 0.220 58.435 58.100 0.192 0.000 1.416 20 Y CB 0.348 38.848 38.460 0.066 0.000 1.210 20 Y HN 0.167 nan 8.280 nan 0.000 0.528 21 R N 3.780 124.150 120.500 -0.217 0.000 3.758 21 R HA -0.196 4.140 4.340 -0.005 0.000 0.299 21 R C 0.936 177.212 176.300 -0.040 0.000 1.182 21 R CA 1.061 57.101 56.100 -0.100 0.000 0.809 21 R CB -1.882 28.464 30.300 0.075 0.000 1.249 21 R HN 1.417 nan 8.270 nan 0.000 0.497 22 G N -2.530 106.256 108.800 -0.024 0.000 2.159 22 G HA2 -0.385 3.572 3.960 -0.005 0.000 0.256 22 G HA3 -0.385 3.572 3.960 -0.005 0.000 0.256 22 G C -0.231 174.580 174.900 -0.148 0.000 0.977 22 G CA 0.355 45.390 45.100 -0.108 0.000 0.652 22 G HN 0.361 nan 8.290 nan 0.000 0.531 23 Y N 2.385 122.761 120.300 0.127 0.000 2.404 23 Y HA 0.517 5.064 4.550 -0.006 0.000 0.344 23 Y C 1.280 177.320 175.900 0.232 0.000 0.970 23 Y CA -0.238 57.905 58.100 0.073 0.000 1.180 23 Y CB 1.066 39.414 38.460 -0.186 0.000 1.138 23 Y HN 0.372 nan 8.280 nan 0.000 0.510 24 S N 2.264 118.125 115.700 0.268 0.000 2.580 24 S HA -0.026 4.441 4.470 -0.005 0.000 0.266 24 S C 1.133 175.950 174.600 0.363 0.000 1.354 24 S CA -0.722 57.639 58.200 0.267 0.000 1.008 24 S CB 0.759 64.067 63.200 0.182 0.000 0.898 24 S HN 0.752 nan 8.310 nan 0.000 0.555 25 L N 2.461 123.876 121.223 0.321 0.000 2.079 25 L HA 0.105 4.442 4.340 -0.005 0.000 0.210 25 L C 2.452 179.493 176.870 0.284 0.000 1.081 25 L CA 2.364 57.400 54.840 0.327 0.000 0.752 25 L CB -1.536 40.630 42.059 0.178 0.000 0.896 25 L HN 1.001 nan 8.230 nan 0.000 0.433 26 G N -0.669 108.279 108.800 0.246 0.000 2.469 26 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.220 26 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.220 26 G C 1.507 176.544 174.900 0.228 0.000 1.136 26 G CA 0.944 46.208 45.100 0.273 0.000 0.759 26 G HN 0.484 nan 8.290 nan 0.000 0.562 27 N N 0.297 119.111 118.700 0.190 0.000 2.069 27 N HA -0.128 4.609 4.740 -0.005 0.000 0.191 27 N C 2.026 177.465 175.510 -0.119 0.000 1.031 27 N CA 1.422 54.538 53.050 0.109 0.000 0.852 27 N CB -0.340 38.139 38.487 -0.012 0.000 1.018 27 N HN 0.609 nan 8.380 nan 0.000 0.423 28 W N 1.153 122.410 121.300 -0.072 0.000 2.388 28 W HA -0.048 4.611 4.660 -0.003 0.000 0.294 28 W C 2.362 178.755 176.519 -0.210 0.000 1.212 28 W CA 0.106 57.318 57.345 -0.222 0.000 1.271 28 W CB -0.707 28.627 29.460 -0.210 0.000 1.126 28 W HN -0.177 nan 8.180 nan 0.000 0.535 29 V N -0.617 119.330 119.914 0.054 0.000 2.379 29 V HA -0.296 3.821 4.120 -0.005 0.000 0.245 29 V C 2.160 178.064 176.094 -0.316 0.000 1.044 29 V CA 1.645 63.925 62.300 -0.033 0.000 1.036 29 V CB -1.101 30.763 31.823 0.069 0.000 0.664 29 V HN 0.409 nan 8.190 nan 0.000 0.453 30 c N 0.492 118.759 118.600 -0.554 0.000 2.429 30 c HA -0.116 4.451 4.570 -0.005 0.000 0.277 30 c C 3.108 176.921 174.090 -0.462 0.000 1.262 30 c CA 0.914 56.654 56.329 -0.982 0.000 1.733 30 c CB -1.187 41.009 42.510 -0.523 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 A N 0.466 123.184 122.820 -0.171 0.000 1.883 31 A HA 0.017 4.334 4.320 -0.005 0.000 0.217 31 A C 2.491 179.948 177.584 -0.211 0.000 1.186 31 A CA 2.517 54.483 52.037 -0.117 0.000 0.624 31 A CB -1.284 17.540 19.000 -0.294 0.000 0.822 31 A HN 0.870 nan 8.150 nan 0.000 0.444 32 A N -0.290 122.390 122.820 -0.232 0.000 1.933 32 A HA -0.149 4.168 4.320 -0.005 0.000 0.218 32 A C 2.056 179.451 177.584 -0.315 0.000 1.175 32 A CA 2.432 54.371 52.037 -0.162 0.000 0.628 32 A CB -0.430 18.561 19.000 -0.015 0.000 0.814 32 A HN 0.490 nan 8.150 nan 0.000 0.444 33 K N -0.421 119.578 120.400 -0.668 0.000 2.009 33 K HA -0.135 4.182 4.320 -0.005 0.000 0.210 33 K C 1.244 177.307 176.600 -0.894 0.000 1.049 33 K CA 2.017 57.511 56.287 -1.322 0.000 0.929 33 K CB -0.673 30.749 32.500 -1.797 0.000 0.714 33 K HN 0.365 nan 8.250 nan 0.000 0.440 34 F N 1.013 120.755 119.950 -0.348 0.000 2.615 34 F HA 0.155 4.680 4.527 -0.004 0.000 0.297 34 F C 2.021 177.752 175.800 -0.116 0.000 1.124 34 F CA 0.451 58.336 58.000 -0.193 0.000 1.451 34 F CB -0.005 38.913 39.000 -0.136 0.000 1.103 34 F HN 0.092 nan 8.300 nan 0.000 0.569 35 E N -0.295 119.915 120.200 0.017 0.000 2.086 35 E HA -0.036 4.311 4.350 -0.005 0.000 0.190 35 E C 1.881 178.485 176.600 0.007 0.000 0.975 35 E CA 1.550 57.974 56.400 0.041 0.000 0.813 35 E CB -0.198 29.523 29.700 0.035 0.000 0.768 35 E HN 0.393 nan 8.360 nan 0.000 0.457 36 S N -0.737 114.931 115.700 -0.053 0.000 2.787 36 S HA 0.107 4.573 4.470 -0.005 0.000 0.255 36 S C 0.507 175.068 174.600 -0.066 0.000 1.051 36 S CA -0.236 57.948 58.200 -0.026 0.000 1.124 36 S CB 0.288 63.498 63.200 0.015 0.000 1.104 36 S HN 0.014 nan 8.310 nan 0.000 0.623 37 N N 1.268 119.844 118.700 -0.206 0.000 2.727 37 N HA -0.206 4.530 4.740 -0.005 0.000 0.249 37 N C -0.629 174.789 175.510 -0.154 0.000 1.048 37 N CA 0.963 53.821 53.050 -0.319 0.000 0.714 37 N CB -1.939 36.461 38.487 -0.145 0.000 0.959 37 N HN 0.552 nan 8.380 nan 0.000 0.544 38 F N -3.244 116.683 119.950 -0.038 0.000 2.953 38 F HA -0.263 4.262 4.527 -0.003 0.000 0.292 38 F C 0.805 176.670 175.800 0.108 0.000 0.747 38 F CA 0.703 58.716 58.000 0.022 0.000 1.222 38 F CB -2.112 36.922 39.000 0.056 0.000 1.457 38 F HN 0.342 nan 8.300 nan 0.000 0.383 39 N N 0.737 119.566 118.700 0.214 0.000 2.457 39 N HA 0.310 5.047 4.740 -0.005 0.000 0.250 39 N C 1.137 176.736 175.510 0.148 0.000 0.982 39 N CA 0.530 53.679 53.050 0.165 0.000 0.941 39 N CB 1.182 39.727 38.487 0.097 0.000 1.120 39 N HN 0.186 nan 8.380 nan 0.000 0.505 40 T N 0.781 115.442 114.554 0.178 0.000 2.977 40 T HA -0.154 4.193 4.350 -0.005 0.000 0.271 40 T C 0.928 175.695 174.700 0.111 0.000 1.105 40 T CA 1.275 63.466 62.100 0.151 0.000 1.116 40 T CB -0.103 68.871 68.868 0.176 0.000 0.878 40 T HN 0.599 nan 8.240 nan 0.000 0.509 41 Q N 0.606 120.462 119.800 0.093 0.000 2.319 41 Q HA 0.468 4.805 4.340 -0.005 0.000 0.202 41 Q C 0.812 176.856 176.000 0.075 0.000 0.896 41 Q CA -0.175 55.677 55.803 0.083 0.000 0.942 41 Q CB 0.275 29.051 28.738 0.063 0.000 1.083 41 Q HN 0.697 nan 8.270 nan 0.000 0.510 42 A N 1.834 124.694 122.820 0.067 0.000 2.488 42 A HA 0.280 4.597 4.320 -0.005 0.000 0.249 42 A C 0.381 177.976 177.584 0.017 0.000 1.083 42 A CA 0.233 52.294 52.037 0.040 0.000 0.768 42 A CB 0.109 19.131 19.000 0.037 0.000 1.017 42 A HN 0.216 nan 8.150 nan 0.000 0.496 43 T N 0.558 115.093 114.554 -0.033 0.000 2.900 43 T HA 0.713 5.060 4.350 -0.005 0.000 0.295 43 T C -0.884 173.736 174.700 -0.134 0.000 1.044 43 T CA -1.066 60.943 62.100 -0.152 0.000 0.995 43 T CB 1.567 70.333 68.868 -0.170 0.000 1.072 43 T HN 0.576 nan 8.240 nan 0.000 0.473 44 N N 1.081 119.674 118.700 -0.178 0.000 2.369 44 N HA 0.327 5.064 4.740 -0.005 0.000 0.287 44 N C -1.248 174.193 175.510 -0.114 0.000 1.067 44 N CA -0.689 52.301 53.050 -0.100 0.000 0.888 44 N CB 3.308 41.768 38.487 -0.046 0.000 1.616 44 N HN 0.621 nan 8.380 nan 0.000 0.482 45 R N 1.262 121.715 120.500 -0.077 0.000 2.410 45 R HA 0.331 4.668 4.340 -0.005 0.000 0.288 45 R C -0.277 176.006 176.300 -0.028 0.000 1.051 45 R CA -0.191 55.874 56.100 -0.058 0.000 1.021 45 R CB 0.812 31.088 30.300 -0.039 0.000 1.032 45 R HN 0.568 nan 8.270 nan 0.000 0.481 46 N N -0.698 117.992 118.700 -0.015 0.000 2.485 46 N HA 0.118 4.855 4.740 -0.005 0.000 0.280 46 N C 0.858 176.368 175.510 0.000 0.000 1.205 46 N CA -0.387 52.664 53.050 0.001 0.000 0.959 46 N CB 1.348 39.844 38.487 0.016 0.000 1.206 46 N HN 0.637 nan 8.380 nan 0.000 0.545 47 T N -2.279 112.278 114.554 0.005 0.000 2.759 47 T HA -0.224 4.123 4.350 -0.005 0.000 0.269 47 T C 1.035 175.734 174.700 -0.001 0.000 1.042 47 T CA 1.570 63.672 62.100 0.003 0.000 1.140 47 T CB -0.441 68.432 68.868 0.007 0.000 0.864 47 T HN 0.694 nan 8.240 nan 0.000 0.455 48 D N 1.053 121.452 120.400 -0.003 0.000 2.349 48 D HA 0.249 4.885 4.640 -0.005 0.000 0.224 48 D C 1.633 177.920 176.300 -0.021 0.000 1.029 48 D CA 0.624 54.615 54.000 -0.014 0.000 0.879 48 D CB -0.692 40.097 40.800 -0.017 0.000 0.906 48 D HN 0.672 nan 8.370 nan 0.000 0.528 49 G N -0.083 108.708 108.800 -0.014 0.000 2.194 49 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.236 49 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.236 49 G C 0.434 175.329 174.900 -0.009 0.000 0.987 49 G CA 0.293 45.385 45.100 -0.014 0.000 0.635 49 G HN 0.775 nan 8.290 nan 0.000 0.520 50 S N -0.363 115.331 115.700 -0.011 0.000 2.645 50 S HA 0.795 5.262 4.470 -0.005 0.000 0.266 50 S C -0.016 174.594 174.600 0.016 0.000 1.258 50 S CA 0.538 58.744 58.200 0.009 0.000 0.990 50 S CB 2.119 65.314 63.200 -0.009 0.000 0.967 50 S HN 0.660 nan 8.310 nan 0.000 0.556 51 T N 1.164 115.742 114.554 0.040 0.000 2.900 51 T HA 0.513 4.860 4.350 -0.005 0.000 0.295 51 T C -1.628 172.976 174.700 -0.160 0.000 1.044 51 T CA -0.712 61.309 62.100 -0.132 0.000 0.995 51 T CB 1.443 70.150 68.868 -0.267 0.000 1.072 51 T HN 0.616 nan 8.240 nan 0.000 0.473 52 D N 1.267 121.511 120.400 -0.260 0.000 2.168 52 D HA 0.447 5.084 4.640 -0.005 0.000 0.246 52 D C -1.037 175.082 176.300 -0.303 0.000 1.050 52 D CA -0.059 53.880 54.000 -0.102 0.000 0.857 52 D CB 1.086 41.895 40.800 0.015 0.000 1.169 52 D HN 0.419 nan 8.370 nan 0.000 0.453 53 Y N 0.408 120.774 120.300 0.110 0.000 2.361 53 Y HA 0.531 5.078 4.550 -0.005 0.000 0.337 53 Y C 1.053 177.005 175.900 0.086 0.000 0.965 53 Y CA -0.409 57.744 58.100 0.089 0.000 1.091 53 Y CB 2.165 40.676 38.460 0.084 0.000 1.182 53 Y HN 0.646 nan 8.280 nan 0.000 0.450 54 G N 1.859 110.781 108.800 0.203 0.000 2.660 54 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.247 54 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.247 54 G C 0.482 175.439 174.900 0.096 0.000 1.328 54 G CA -0.192 44.994 45.100 0.144 0.000 0.884 54 G HN 0.807 nan 8.290 nan 0.000 0.531 55 I N -0.301 120.308 120.570 0.066 0.000 2.361 55 I HA 0.039 4.206 4.170 -0.005 0.000 0.251 55 I C 1.872 177.981 176.117 -0.013 0.000 1.133 55 I CA 1.430 62.748 61.300 0.030 0.000 1.413 55 I CB -0.108 37.890 38.000 -0.004 0.000 1.073 55 I HN 0.348 nan 8.210 nan 0.000 0.424 56 L N 0.611 121.832 121.223 -0.003 0.000 2.965 56 L HA 0.201 4.537 4.340 -0.005 0.000 0.254 56 L C -0.080 176.908 176.870 0.198 0.000 1.220 56 L CA -0.203 54.615 54.840 -0.035 0.000 1.023 56 L CB 0.265 42.219 42.059 -0.176 0.000 1.355 56 L HN 0.170 nan 8.230 nan 0.000 0.545 57 Q N 1.187 121.095 119.800 0.180 0.000 2.437 57 Q HA -0.187 4.150 4.340 -0.005 0.000 0.354 57 Q C -0.256 175.920 176.000 0.294 0.000 1.402 57 Q CA 1.048 56.980 55.803 0.214 0.000 1.020 57 Q CB -1.463 27.388 28.738 0.188 0.000 1.220 57 Q HN 0.506 nan 8.270 nan 0.000 0.368 58 I N 1.252 122.004 120.570 0.304 0.000 2.371 58 I HA 0.103 4.269 4.170 -0.005 0.000 0.290 58 I C 1.205 177.558 176.117 0.394 0.000 1.028 58 I CA -0.161 61.330 61.300 0.318 0.000 1.345 58 I CB 0.762 38.916 38.000 0.255 0.000 1.407 58 I HN 0.184 nan 8.210 nan 0.000 0.501 59 N N 4.080 123.041 118.700 0.436 0.000 2.514 59 N HA 0.012 4.749 4.740 -0.005 0.000 0.277 59 N C 0.969 176.714 175.510 0.391 0.000 1.126 59 N CA -0.084 53.208 53.050 0.404 0.000 0.978 59 N CB 1.365 40.081 38.487 0.380 0.000 1.106 59 N HN 0.709 nan 8.380 nan 0.000 0.461 60 S N 3.533 119.415 115.700 0.302 0.000 2.515 60 S HA -0.079 4.387 4.470 -0.005 0.000 0.231 60 S C 1.714 176.307 174.600 -0.012 0.000 0.987 60 S CA 0.291 58.600 58.200 0.182 0.000 0.936 60 S CB -0.034 63.308 63.200 0.236 0.000 0.766 60 S HN 0.711 nan 8.310 nan 0.000 0.528 61 R N -0.268 120.155 120.500 -0.128 0.000 2.115 61 R HA -0.021 4.316 4.340 -0.005 0.000 0.230 61 R C 1.014 176.857 176.300 -0.762 0.000 1.111 61 R CA 1.706 57.522 56.100 -0.473 0.000 0.976 61 R CB -0.068 29.854 30.300 -0.630 0.000 0.870 61 R HN 0.645 nan 8.270 nan 0.000 0.445 62 W N -2.820 118.298 121.300 -0.303 0.000 2.942 62 W HA 0.262 4.918 4.660 -0.006 0.000 0.260 62 W C 1.128 177.226 176.519 -0.702 0.000 1.101 62 W CA -0.756 56.198 57.345 -0.652 0.000 1.436 62 W CB -0.240 28.471 29.460 -1.247 0.000 0.883 62 W HN -0.003 nan 8.180 nan 0.000 0.646 63 W N 0.179 121.613 121.300 0.223 0.000 2.842 63 W HA 0.271 4.929 4.660 -0.005 0.000 0.267 63 W C 0.761 177.330 176.519 0.083 0.000 1.219 63 W CA 0.114 57.551 57.345 0.153 0.000 1.458 63 W CB 0.020 29.571 29.460 0.152 0.000 1.006 63 W HN -0.296 nan 8.180 nan 0.000 0.603 64 c N -0.756 117.970 118.600 0.211 0.000 3.171 64 c HA 0.611 5.178 4.570 -0.005 0.000 0.308 64 c C -0.559 173.537 174.090 0.010 0.000 1.334 64 c CA -1.275 55.108 56.329 0.090 0.000 1.473 64 c CB 1.072 43.610 42.510 0.045 0.000 1.866 64 c HN 0.110 nan 8.230 nan 0.000 0.465 65 N N 1.243 119.924 118.700 -0.031 0.000 2.425 65 N HA 0.397 5.134 4.740 -0.005 0.000 0.268 65 N C -0.092 175.368 175.510 -0.083 0.000 0.991 65 N CA -0.103 52.919 53.050 -0.046 0.000 0.931 65 N CB 1.107 39.574 38.487 -0.035 0.000 1.130 65 N HN 0.896 nan 8.380 nan 0.000 0.493 66 D N 1.876 122.238 120.400 -0.063 0.000 2.469 66 D HA 0.202 4.839 4.640 -0.005 0.000 0.215 66 D C 1.041 177.333 176.300 -0.013 0.000 1.154 66 D CA 0.164 54.124 54.000 -0.067 0.000 0.832 66 D CB -0.325 40.469 40.800 -0.011 0.000 1.008 66 D HN 0.667 nan 8.370 nan 0.000 0.506 67 G N 2.076 110.866 108.800 -0.016 0.000 2.179 67 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.260 67 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.260 67 G C 0.870 175.769 174.900 -0.001 0.000 0.977 67 G CA 0.434 45.528 45.100 -0.009 0.000 0.641 67 G HN 0.655 nan 8.290 nan 0.000 0.533 68 R N -0.972 119.533 120.500 0.009 0.000 2.563 68 R HA 0.411 4.748 4.340 -0.005 0.000 0.443 68 R C -0.415 175.886 176.300 0.001 0.000 0.956 68 R CA 0.258 56.364 56.100 0.009 0.000 1.141 68 R CB -0.023 30.293 30.300 0.026 0.000 1.553 68 R HN 0.158 nan 8.270 nan 0.000 0.577 69 T N 2.944 117.489 114.554 -0.015 0.000 2.963 69 T HA 0.350 4.696 4.350 -0.005 0.000 0.343 69 T C -2.620 172.036 174.700 -0.072 0.000 1.146 69 T CA -1.569 60.506 62.100 -0.042 0.000 1.016 69 T CB 1.642 70.483 68.868 -0.045 0.000 1.046 69 T HN 0.004 nan 8.240 nan 0.000 0.496 70 P HA 0.242 nan 4.420 nan 0.000 0.261 70 P C 1.096 178.328 177.300 -0.115 0.000 1.183 70 P CA 0.922 63.976 63.100 -0.077 0.000 0.761 70 P CB 0.240 31.903 31.700 -0.062 0.000 0.785 71 G N 2.095 110.824 108.800 -0.118 0.000 2.143 71 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.249 71 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.249 71 G C 0.481 175.245 174.900 -0.226 0.000 0.981 71 G CA 0.133 45.137 45.100 -0.161 0.000 0.665 71 G HN 0.765 nan 8.290 nan 0.000 0.528 72 S N -0.268 115.317 115.700 -0.190 0.000 2.546 72 S HA 0.358 4.825 4.470 -0.005 0.000 0.290 72 S C 1.737 176.226 174.600 -0.186 0.000 1.290 72 S CA 0.198 58.271 58.200 -0.211 0.000 1.069 72 S CB 0.576 63.703 63.200 -0.121 0.000 0.846 72 S HN 0.329 nan 8.310 nan 0.000 0.495 73 R N 2.875 123.238 120.500 -0.228 0.000 2.254 73 R HA 0.111 4.448 4.340 -0.005 0.000 0.195 73 R C 0.639 176.891 176.300 -0.078 0.000 0.957 73 R CA 0.284 56.302 56.100 -0.137 0.000 1.024 73 R CB -1.267 28.973 30.300 -0.099 0.000 0.952 73 R HN 0.892 nan 8.270 nan 0.000 0.484 74 N N 1.190 119.852 118.700 -0.063 0.000 2.707 74 N HA -0.188 4.549 4.740 -0.005 0.000 0.253 74 N C 0.326 175.865 175.510 0.048 0.000 0.998 74 N CA 0.230 53.284 53.050 0.007 0.000 0.751 74 N CB -1.173 37.313 38.487 -0.001 0.000 0.920 74 N HN 0.253 nan 8.380 nan 0.000 0.539 75 L N -1.609 119.646 121.223 0.053 0.000 2.362 75 L HA -0.091 4.246 4.340 -0.005 0.000 0.219 75 L C 1.927 178.949 176.870 0.252 0.000 1.134 75 L CA 0.891 55.804 54.840 0.122 0.000 0.807 75 L CB -0.143 41.928 42.059 0.020 0.000 0.927 75 L HN 0.449 nan 8.230 nan 0.000 0.447 76 c N -0.429 118.353 118.600 0.304 0.000 2.696 76 c HA 0.124 4.691 4.570 -0.005 0.000 0.264 76 c C 1.030 175.196 174.090 0.127 0.000 1.288 76 c CA -0.433 56.032 56.329 0.227 0.000 1.717 76 c CB -1.692 40.958 42.510 0.234 0.000 1.893 76 c HN 0.626 nan 8.230 nan 0.000 0.577 77 N N 1.187 119.950 118.700 0.104 0.000 2.696 77 N HA -0.171 4.566 4.740 -0.005 0.000 0.256 77 N C -0.704 174.832 175.510 0.042 0.000 1.031 77 N CA 0.496 53.581 53.050 0.059 0.000 0.730 77 N CB -1.015 37.502 38.487 0.050 0.000 0.894 77 N HN 0.711 nan 8.380 nan 0.000 0.544 78 I N -3.813 116.780 120.570 0.040 0.000 2.865 78 I HA 0.660 4.827 4.170 -0.005 0.000 0.302 78 I C -2.635 173.473 176.117 -0.014 0.000 1.140 78 I CA -2.553 58.755 61.300 0.014 0.000 1.021 78 I CB 2.379 40.390 38.000 0.017 0.000 1.233 78 I HN -0.266 nan 8.210 nan 0.000 0.427 79 P HA 0.119 nan 4.420 nan 0.000 0.271 79 P C 0.480 177.699 177.300 -0.136 0.000 1.216 79 P CA -0.153 62.898 63.100 -0.083 0.000 0.776 79 P CB 1.240 32.900 31.700 -0.067 0.000 0.881 80 c N 1.695 120.135 118.600 -0.267 0.000 2.410 80 c HA -0.128 4.439 4.570 -0.005 0.000 0.281 80 c C 2.944 176.789 174.090 -0.409 0.000 1.318 80 c CA 1.825 57.840 56.329 -0.522 0.000 1.776 80 c CB -1.883 39.894 42.510 -1.222 0.000 1.942 80 c HN 0.714 nan 8.230 nan 0.000 0.508 81 S N 1.719 117.271 115.700 -0.247 0.000 2.419 81 S HA -0.074 4.393 4.470 -0.005 0.000 0.233 81 S C 1.912 176.489 174.600 -0.039 0.000 1.016 81 S CA 1.224 59.367 58.200 -0.095 0.000 0.974 81 S CB -0.473 62.697 63.200 -0.050 0.000 0.786 81 S HN 0.644 nan 8.310 nan 0.000 0.492 82 A N 1.773 124.564 122.820 -0.048 0.000 2.019 82 A HA 0.199 4.516 4.320 -0.005 0.000 0.219 82 A C 2.068 179.652 177.584 0.001 0.000 1.164 82 A CA 1.031 53.058 52.037 -0.017 0.000 0.644 82 A CB -0.732 18.257 19.000 -0.018 0.000 0.805 82 A HN 0.582 nan 8.150 nan 0.000 0.449 83 L N -0.699 120.527 121.223 0.004 0.000 2.599 83 L HA 0.111 4.448 4.340 -0.005 0.000 0.230 83 L C 1.259 178.177 176.870 0.080 0.000 1.141 83 L CA 0.091 54.959 54.840 0.045 0.000 0.877 83 L CB -0.101 42.005 42.059 0.079 0.000 1.009 83 L HN 0.338 nan 8.230 nan 0.000 0.447 84 L N -1.702 119.567 121.223 0.076 0.000 2.693 84 L HA 0.165 4.502 4.340 -0.005 0.000 0.235 84 L C 1.245 178.158 176.870 0.072 0.000 1.127 84 L CA -0.125 54.772 54.840 0.096 0.000 0.914 84 L CB 0.293 42.420 42.059 0.113 0.000 1.193 84 L HN 0.081 nan 8.230 nan 0.000 0.502 85 S N 0.126 115.858 115.700 0.054 0.000 2.568 85 S HA -0.011 4.456 4.470 -0.005 0.000 0.282 85 S C 1.533 176.173 174.600 0.067 0.000 1.338 85 S CA 0.156 58.383 58.200 0.046 0.000 1.045 85 S CB 1.068 64.286 63.200 0.031 0.000 0.873 85 S HN 0.408 nan 8.310 nan 0.000 0.516 86 S N 2.061 117.792 115.700 0.052 0.000 2.474 86 S HA -0.055 4.412 4.470 -0.005 0.000 0.235 86 S C 0.357 175.025 174.600 0.114 0.000 0.997 86 S CA 0.520 58.756 58.200 0.060 0.000 0.949 86 S CB -0.399 62.791 63.200 -0.016 0.000 0.766 86 S HN 0.814 nan 8.310 nan 0.000 0.517 87 D N 1.751 122.197 120.400 0.078 0.000 2.295 87 D HA 0.237 4.874 4.640 -0.005 0.000 0.248 87 D C 0.992 177.308 176.300 0.027 0.000 1.154 87 D CA -0.700 53.344 54.000 0.075 0.000 0.857 87 D CB 0.663 41.493 40.800 0.050 0.000 1.117 87 D HN 0.396 nan 8.370 nan 0.000 0.468 88 I N 0.718 121.263 120.570 -0.042 0.000 3.564 88 I HA 0.008 4.175 4.170 -0.005 0.000 0.294 88 I C 1.183 177.121 176.117 -0.299 0.000 1.289 88 I CA -0.157 61.030 61.300 -0.188 0.000 1.325 88 I CB -0.288 37.509 38.000 -0.338 0.000 1.039 88 I HN 0.163 nan 8.210 nan 0.000 0.474 89 T N 2.132 116.538 114.554 -0.247 0.000 2.624 89 T HA -0.279 4.068 4.350 -0.005 0.000 0.268 89 T C 2.124 176.760 174.700 -0.107 0.000 1.041 89 T CA 2.349 64.359 62.100 -0.149 0.000 1.159 89 T CB -0.393 68.505 68.868 0.050 0.000 0.863 89 T HN 0.649 nan 8.240 nan 0.000 0.434 90 A N 0.828 123.609 122.820 -0.064 0.000 1.969 90 A HA -0.051 4.266 4.320 -0.005 0.000 0.218 90 A C 2.628 180.177 177.584 -0.059 0.000 1.169 90 A CA 1.853 53.865 52.037 -0.043 0.000 0.635 90 A CB -0.753 18.237 19.000 -0.016 0.000 0.810 90 A HN 0.429 nan 8.150 nan 0.000 0.445 91 S N -0.671 114.979 115.700 -0.082 0.000 2.368 91 S HA -0.097 4.370 4.470 -0.005 0.000 0.224 91 S C 1.904 176.415 174.600 -0.149 0.000 1.029 91 S CA 1.348 59.499 58.200 -0.082 0.000 0.988 91 S CB -0.295 62.854 63.200 -0.084 0.000 0.838 91 S HN 0.341 nan 8.310 nan 0.000 0.462 92 V N 2.596 122.366 119.914 -0.239 0.000 2.358 92 V HA -0.181 3.936 4.120 -0.005 0.000 0.246 92 V C 1.786 177.719 176.094 -0.268 0.000 1.047 92 V CA 1.682 63.788 62.300 -0.323 0.000 1.035 92 V CB -0.902 30.670 31.823 -0.418 0.000 0.658 92 V HN 0.510 nan 8.190 nan 0.000 0.452 93 N N -0.952 117.641 118.700 -0.178 0.000 2.166 93 N HA -0.219 4.518 4.740 -0.005 0.000 0.186 93 N C 1.885 177.335 175.510 -0.101 0.000 1.019 93 N CA 1.484 54.454 53.050 -0.133 0.000 0.856 93 N CB -0.286 38.160 38.487 -0.067 0.000 0.993 93 N HN 0.496 nan 8.380 nan 0.000 0.426 94 c N 0.776 119.332 118.600 -0.074 0.000 2.466 94 c HA 0.143 4.710 4.570 -0.005 0.000 0.278 94 c C 2.880 176.898 174.090 -0.121 0.000 1.288 94 c CA 0.765 57.061 56.329 -0.055 0.000 1.722 94 c CB -1.107 41.402 42.510 -0.001 0.000 2.017 94 c HN 0.478 nan 8.230 nan 0.000 0.488 95 A N 0.245 123.016 122.820 -0.081 0.000 1.972 95 A HA -0.178 4.139 4.320 -0.005 0.000 0.219 95 A C 2.182 179.783 177.584 0.028 0.000 1.169 95 A CA 1.733 53.802 52.037 0.054 0.000 0.635 95 A CB -0.550 18.452 19.000 0.003 0.000 0.810 95 A HN 0.759 nan 8.150 nan 0.000 0.446 96 K N -0.099 120.202 120.400 -0.165 0.000 2.097 96 K HA -0.128 4.188 4.320 -0.005 0.000 0.206 96 K C 1.998 178.640 176.600 0.069 0.000 1.049 96 K CA 1.547 57.737 56.287 -0.161 0.000 0.933 96 K CB -0.132 32.075 32.500 -0.488 0.000 0.717 96 K HN 0.472 nan 8.250 nan 0.000 0.442 97 K N 0.705 121.095 120.400 -0.017 0.000 2.025 97 K HA -0.080 4.236 4.320 -0.005 0.000 0.207 97 K C 2.143 178.676 176.600 -0.111 0.000 1.049 97 K CA 1.232 57.521 56.287 0.004 0.000 0.933 97 K CB -0.186 32.334 32.500 0.034 0.000 0.714 97 K HN 0.089 nan 8.250 nan 0.000 0.438 98 I N 0.727 121.051 120.570 -0.409 0.000 2.099 98 I HA -0.280 3.887 4.170 -0.005 0.000 0.239 98 I C 2.431 178.416 176.117 -0.221 0.000 1.066 98 I CA 1.075 61.987 61.300 -0.646 0.000 1.324 98 I CB -0.413 37.044 38.000 -0.906 0.000 1.037 98 I HN -0.022 nan 8.210 nan 0.000 0.401 99 V N 0.242 120.176 119.914 0.034 0.000 2.594 99 V HA -0.232 3.885 4.120 -0.005 0.000 0.253 99 V C 2.240 178.412 176.094 0.130 0.000 1.069 99 V CA 2.215 64.592 62.300 0.129 0.000 1.082 99 V CB -0.147 31.917 31.823 0.403 0.000 0.680 99 V HN 0.396 nan 8.190 nan 0.000 0.469 100 S N 0.084 115.876 115.700 0.153 0.000 2.607 100 S HA -0.075 4.392 4.470 -0.005 0.000 0.224 100 S C 1.513 176.154 174.600 0.068 0.000 0.969 100 S CA 0.759 59.028 58.200 0.114 0.000 0.927 100 S CB -0.295 62.989 63.200 0.139 0.000 0.772 100 S HN 0.886 nan 8.310 nan 0.000 0.533 101 D N 0.910 121.338 120.400 0.047 0.000 2.336 101 D HA 0.088 4.725 4.640 -0.005 0.000 0.229 101 D C 1.268 177.578 176.300 0.017 0.000 1.061 101 D CA 0.812 54.842 54.000 0.050 0.000 0.875 101 D CB -0.145 40.714 40.800 0.099 0.000 0.904 101 D HN 0.426 nan 8.370 nan 0.000 0.525 102 G N 1.217 110.026 108.800 0.015 0.000 2.278 102 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.210 102 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.210 102 G C 0.801 175.704 174.900 0.006 0.000 1.000 102 G CA 0.156 45.261 45.100 0.009 0.000 0.635 102 G HN 0.478 nan 8.290 nan 0.000 0.495 103 N N 0.827 119.519 118.700 -0.014 0.000 2.203 103 N HA 0.355 5.092 4.740 -0.005 0.000 0.207 103 N C 1.565 177.071 175.510 -0.006 0.000 1.130 103 N CA 1.208 54.251 53.050 -0.012 0.000 0.861 103 N CB 0.265 38.723 38.487 -0.048 0.000 1.005 103 N HN 1.194 nan 8.380 nan 0.000 0.507 104 G N 1.805 110.607 108.800 0.003 0.000 2.582 104 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.288 104 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.288 104 G C 0.515 175.270 174.900 -0.242 0.000 1.247 104 G CA 0.289 45.390 45.100 0.002 0.000 0.972 104 G HN 0.294 nan 8.290 nan 0.000 0.557 105 M N 1.681 120.919 119.600 -0.602 0.000 2.618 105 M HA 0.053 4.530 4.480 -0.005 0.000 0.240 105 M C 1.910 178.088 176.300 -0.202 0.000 1.123 105 M CA 0.303 55.146 55.300 -0.761 0.000 1.060 105 M CB -0.319 30.985 32.600 -2.161 0.000 1.535 105 M HN 0.464 nan 8.290 nan 0.000 0.507 106 N N 0.992 119.708 118.700 0.028 0.000 2.453 106 N HA -0.061 4.676 4.740 -0.005 0.000 0.183 106 N C 1.629 177.172 175.510 0.055 0.000 1.041 106 N CA 0.960 54.145 53.050 0.224 0.000 0.900 106 N CB -0.025 38.565 38.487 0.171 0.000 0.961 106 N HN 0.347 nan 8.380 nan 0.000 0.443 107 A N 0.288 123.015 122.820 -0.156 0.000 2.076 107 A HA -0.115 4.202 4.320 -0.005 0.000 0.220 107 A C 0.603 177.931 177.584 -0.427 0.000 1.160 107 A CA 0.626 52.438 52.037 -0.374 0.000 0.653 107 A CB -0.219 18.342 19.000 -0.731 0.000 0.801 107 A HN 0.278 nan 8.150 nan 0.000 0.455 108 W N -0.329 120.983 121.300 0.021 0.000 2.283 108 W HA 0.375 5.032 4.660 -0.004 0.000 0.317 108 W C 1.057 177.652 176.519 0.127 0.000 1.042 108 W CA -0.915 56.467 57.345 0.060 0.000 1.348 108 W CB 1.131 30.609 29.460 0.031 0.000 1.216 108 W HN 0.022 nan 8.180 nan 0.000 0.404 109 V N 4.879 124.918 119.914 0.209 0.000 2.332 109 V HA -0.297 3.820 4.120 -0.005 0.000 0.248 109 V C 2.025 178.208 176.094 0.147 0.000 1.055 109 V CA 2.994 65.382 62.300 0.148 0.000 1.038 109 V CB -0.339 31.538 31.823 0.090 0.000 0.651 109 V HN 0.602 nan 8.190 nan 0.000 0.450 110 A N -1.269 121.658 122.820 0.178 0.000 1.969 110 A HA -0.247 4.070 4.320 -0.005 0.000 0.218 110 A C 1.923 179.592 177.584 0.142 0.000 1.169 110 A CA 1.780 53.890 52.037 0.122 0.000 0.635 110 A CB -0.983 18.117 19.000 0.167 0.000 0.810 110 A HN 0.881 nan 8.150 nan 0.000 0.445 111 W N 0.648 122.002 121.300 0.090 0.000 2.379 111 W HA -0.145 4.512 4.660 -0.005 0.000 0.307 111 W C 2.338 178.876 176.519 0.031 0.000 1.200 111 W CA 1.816 59.185 57.345 0.041 0.000 1.297 111 W CB -0.208 29.254 29.460 0.004 0.000 1.140 111 W HN 0.284 nan 8.180 nan 0.000 0.507 112 R N 0.309 120.843 120.500 0.056 0.000 2.091 112 R HA -0.201 4.136 4.340 -0.005 0.000 0.238 112 R C 1.748 177.905 176.300 -0.238 0.000 1.136 112 R CA 2.077 58.085 56.100 -0.153 0.000 0.959 112 R CB -0.577 29.783 30.300 0.101 0.000 0.856 112 R HN 0.166 nan 8.270 nan 0.000 0.437 113 N N -0.159 118.452 118.700 -0.148 0.000 2.415 113 N HA -0.021 4.716 4.740 -0.005 0.000 0.176 113 N C 1.009 176.392 175.510 -0.213 0.000 1.042 113 N CA 0.891 53.848 53.050 -0.155 0.000 0.902 113 N CB 0.259 38.682 38.487 -0.105 0.000 0.986 113 N HN 0.312 nan 8.380 nan 0.000 0.447 114 R N -1.484 118.858 120.500 -0.263 0.000 2.469 114 R HA 0.332 4.669 4.340 -0.005 0.000 0.250 114 R C 0.905 177.081 176.300 -0.207 0.000 0.909 114 R CA 0.088 55.988 56.100 -0.333 0.000 1.050 114 R CB 0.528 30.424 30.300 -0.673 0.000 1.256 114 R HN 0.131 nan 8.270 nan 0.000 0.550 115 c N 0.345 118.779 118.600 -0.276 0.000 2.878 115 c HA 0.187 4.754 4.570 -0.005 0.000 0.490 115 c C 0.961 174.788 174.090 -0.438 0.000 1.339 115 c CA -0.537 55.649 56.329 -0.239 0.000 2.353 115 c CB 0.191 42.573 42.510 -0.213 0.000 3.174 115 c HN 0.253 nan 8.230 nan 0.000 0.569 116 K N 1.493 121.346 120.400 -0.911 0.000 2.472 116 K HA 0.315 4.632 4.320 -0.005 0.000 0.280 116 K C 1.112 177.513 176.600 -0.333 0.000 1.028 116 K CA 1.244 57.021 56.287 -0.851 0.000 1.045 116 K CB -0.156 31.669 32.500 -1.125 0.000 0.902 116 K HN 0.627 nan 8.250 nan 0.000 0.478 117 G N 2.714 111.419 108.800 -0.158 0.000 2.168 117 G HA2 -0.298 3.658 3.960 -0.005 0.000 0.257 117 G HA3 -0.298 3.658 3.960 -0.005 0.000 0.257 117 G C 0.150 175.027 174.900 -0.038 0.000 0.997 117 G CA 0.828 45.889 45.100 -0.064 0.000 0.708 117 G HN 0.851 nan 8.290 nan 0.000 0.520 118 T N -2.940 111.603 114.554 -0.018 0.000 2.922 118 T HA 0.557 4.904 4.350 -0.005 0.000 0.281 118 T C -0.110 174.631 174.700 0.068 0.000 1.005 118 T CA 0.084 62.200 62.100 0.026 0.000 0.982 118 T CB 2.003 70.906 68.868 0.057 0.000 1.158 118 T HN 0.098 nan 8.240 nan 0.000 0.566 119 D N 0.917 121.357 120.400 0.067 0.000 2.416 119 D HA 0.165 4.802 4.640 -0.005 0.000 0.240 119 D C 1.422 177.803 176.300 0.134 0.000 1.250 119 D CA -0.341 53.702 54.000 0.072 0.000 0.967 119 D CB -0.013 40.803 40.800 0.026 0.000 1.059 119 D HN 0.532 nan 8.370 nan 0.000 0.512 120 V N 1.285 121.324 119.914 0.208 0.000 3.217 120 V HA -0.107 4.010 4.120 -0.005 0.000 0.264 120 V C 1.727 178.011 176.094 0.316 0.000 1.135 120 V CA 0.774 63.297 62.300 0.371 0.000 1.142 120 V CB -0.563 31.467 31.823 0.345 0.000 0.754 120 V HN 0.422 nan 8.190 nan 0.000 0.484 121 Q N 1.190 121.096 119.800 0.176 0.000 2.181 121 Q HA -0.100 4.237 4.340 -0.005 0.000 0.205 121 Q C 2.422 178.473 176.000 0.085 0.000 0.980 121 Q CA 1.777 57.657 55.803 0.128 0.000 0.862 121 Q CB -0.360 28.425 28.738 0.078 0.000 0.905 121 Q HN 0.797 nan 8.270 nan 0.000 0.429 122 A N -0.213 122.608 122.820 0.003 0.000 2.070 122 A HA -0.161 4.155 4.320 -0.005 0.000 0.220 122 A C 1.319 178.804 177.584 -0.165 0.000 1.159 122 A CA 0.751 52.708 52.037 -0.133 0.000 0.656 122 A CB -0.782 18.057 19.000 -0.269 0.000 0.800 122 A HN 0.510 nan 8.150 nan 0.000 0.453 123 W N -0.280 121.062 121.300 0.070 0.000 2.678 123 W HA 0.138 4.794 4.660 -0.006 0.000 0.256 123 W C 1.260 177.815 176.519 0.059 0.000 1.280 123 W CA 0.591 57.982 57.345 0.076 0.000 1.345 123 W CB 0.018 29.535 29.460 0.095 0.000 1.118 123 W HN 0.458 nan 8.180 nan 0.000 0.629 124 I N -2.381 118.324 120.570 0.224 0.000 3.927 124 I HA 0.312 4.478 4.170 -0.005 0.000 0.332 124 I C 0.433 176.601 176.117 0.084 0.000 1.485 124 I CA -0.548 60.839 61.300 0.145 0.000 1.131 124 I CB -0.333 37.748 38.000 0.135 0.000 1.092 124 I HN -0.313 nan 8.210 nan 0.000 0.410 125 R N 2.122 122.658 120.500 0.061 0.000 2.449 125 R HA 0.394 4.731 4.340 -0.005 0.000 0.296 125 R C 1.221 177.537 176.300 0.026 0.000 1.047 125 R CA 0.924 57.041 56.100 0.028 0.000 1.018 125 R CB 0.530 30.828 30.300 -0.004 0.000 0.962 125 R HN 0.648 nan 8.270 nan 0.000 0.428 126 G N 1.811 110.624 108.800 0.022 0.000 2.217 126 G HA2 -0.315 3.641 3.960 -0.005 0.000 0.246 126 G HA3 -0.315 3.641 3.960 -0.005 0.000 0.246 126 G C 0.379 175.292 174.900 0.021 0.000 0.990 126 G CA 0.018 45.129 45.100 0.018 0.000 0.627 126 G HN 0.800 nan 8.290 nan 0.000 0.522 127 C N 1.133 120.449 119.300 0.027 0.000 2.637 127 C HA 0.756 5.213 4.460 -0.005 0.000 0.418 127 C C 1.261 176.262 174.990 0.019 0.000 1.319 127 C CA -1.419 57.612 59.018 0.022 0.000 1.949 127 C CB -0.141 27.615 27.740 0.027 0.000 2.639 127 C HN 0.560 nan 8.230 nan 0.000 0.594 128 R N 1.961 122.469 120.500 0.014 0.000 2.523 128 R HA 0.147 4.484 4.340 -0.005 0.000 0.281 128 R C 0.349 176.656 176.300 0.012 0.000 0.969 128 R CA -0.176 55.931 56.100 0.011 0.000 1.093 128 R CB 0.141 30.446 30.300 0.007 0.000 0.917 128 R HN 0.599 nan 8.270 nan 0.000 0.408 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 129 L CA 0.000 54.847 54.840 0.011 0.000 0.813 129 L CB 0.000 42.066 42.059 0.011 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502