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 2a10_1_E DATA FIRST_RESID 4 DATA SEQUENCE QSAVGSIETI GFPGILAAAD AMVKAGRITI VGYIRAGSAR FTLNIRGDVQ DATA SEQUENCE EVKTAMAAGI DAINRTEGAD VKTWVIIPRP HENVVAVLPI DFSPEVEPFR DATA SEQUENCE EA 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.046 176.000 0.076 0.000 1.003 4 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 4 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 5 S N 0.479 116.249 115.700 0.117 0.000 2.589 5 S HA 0.696 5.167 4.470 0.000 0.000 0.265 5 S C 0.591 175.241 174.600 0.084 0.000 1.342 5 S CA -0.084 58.182 58.200 0.110 0.000 1.005 5 S CB 0.962 64.261 63.200 0.165 0.000 0.909 5 S HN 0.699 nan 8.310 nan 0.000 0.555 6 A N 0.540 123.402 122.820 0.070 0.000 2.448 6 A HA 0.523 4.844 4.320 0.000 0.000 0.239 6 A C 0.071 177.680 177.584 0.043 0.000 1.080 6 A CA -0.458 51.612 52.037 0.055 0.000 0.779 6 A CB 0.033 19.066 19.000 0.055 0.000 1.026 6 A HN 1.398 nan 8.150 nan 0.000 0.499 7 V N 0.853 120.788 119.914 0.035 0.000 2.604 7 V HA 0.769 4.889 4.120 0.000 0.000 0.305 7 V C 0.326 176.447 176.094 0.045 0.000 1.043 7 V CA 0.372 62.683 62.300 0.019 0.000 0.888 7 V CB 1.808 33.630 31.823 -0.000 0.000 0.995 7 V HN 1.387 nan 8.190 nan 0.000 0.429 8 G N 3.061 111.887 108.800 0.044 0.000 2.495 8 G HA2 0.627 4.587 3.960 0.000 0.000 0.318 8 G HA3 0.627 4.587 3.960 0.000 0.000 0.318 8 G C -1.148 173.796 174.900 0.073 0.000 1.257 8 G CA -0.430 44.718 45.100 0.081 0.000 0.962 8 G HN 0.983 nan 8.290 nan 0.000 0.483 9 S N 0.951 116.721 115.700 0.116 0.000 2.571 9 S HA 0.719 5.189 4.470 0.000 0.000 0.284 9 S C -1.048 173.646 174.600 0.158 0.000 1.128 9 S CA -0.655 57.607 58.200 0.102 0.000 0.970 9 S CB 1.075 64.320 63.200 0.075 0.000 1.039 9 S HN 0.705 nan 8.310 nan 0.000 0.485 10 I N 3.009 123.656 120.570 0.128 0.000 2.828 10 I HA 0.632 4.802 4.170 0.000 0.000 0.302 10 I C -1.196 174.992 176.117 0.119 0.000 1.101 10 I CA -0.546 60.845 61.300 0.152 0.000 1.031 10 I CB 2.040 40.096 38.000 0.093 0.000 1.231 10 I HN 0.747 nan 8.210 nan 0.000 0.427 11 E N 4.164 124.440 120.200 0.126 0.000 2.263 11 E HA 0.461 4.811 4.350 0.000 0.000 0.268 11 E C -1.377 175.288 176.600 0.108 0.000 0.884 11 E CA -0.551 55.917 56.400 0.113 0.000 0.766 11 E CB 1.765 31.519 29.700 0.090 0.000 1.196 11 E HN 0.678 nan 8.360 nan 0.000 0.416 12 T N 0.967 115.593 114.554 0.121 0.000 2.942 12 T HA 0.524 4.874 4.350 0.000 0.000 0.289 12 T C -0.217 174.570 174.700 0.144 0.000 1.044 12 T CA -0.879 61.286 62.100 0.108 0.000 1.023 12 T CB 1.164 70.078 68.868 0.077 0.000 1.123 12 T HN 0.352 nan 8.240 nan 0.000 0.512 13 I N 1.643 122.283 120.570 0.117 0.000 2.352 13 I HA 0.573 4.743 4.170 0.000 0.000 0.290 13 I C 0.590 176.811 176.117 0.173 0.000 1.036 13 I CA 1.036 62.417 61.300 0.136 0.000 1.336 13 I CB -0.397 37.655 38.000 0.087 0.000 1.407 13 I HN 1.354 nan 8.210 nan 0.000 0.497 14 G N 5.415 114.394 108.800 0.298 0.000 2.785 14 G HA2 -0.274 3.686 3.960 0.000 0.000 0.686 14 G HA3 -0.274 3.686 3.960 0.000 0.000 0.686 14 G C -0.204 174.822 174.900 0.210 0.000 1.155 14 G CA -0.056 45.221 45.100 0.295 0.000 0.760 14 G HN 0.793 nan 8.290 nan 0.000 0.624 15 F N 3.165 123.001 119.950 -0.190 0.000 2.146 15 F HA 0.119 4.647 4.527 0.000 0.000 0.298 15 F C 0.419 176.026 175.800 -0.322 0.000 1.096 15 F CA 2.233 59.834 58.000 -0.665 0.000 1.275 15 F CB -0.547 37.944 39.000 -0.848 0.000 1.008 15 F HN 0.401 nan 8.300 nan 0.000 0.480 16 P HA -0.143 nan 4.420 nan 0.000 0.216 16 P C 1.772 178.939 177.300 -0.223 0.000 1.153 16 P CA 2.208 65.216 63.100 -0.154 0.000 0.858 16 P CB -0.540 31.142 31.700 -0.031 0.000 0.789 17 G N -0.482 108.225 108.800 -0.155 0.000 2.440 17 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 17 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 17 G C 1.502 176.287 174.900 -0.192 0.000 1.154 17 G CA 0.497 45.520 45.100 -0.128 0.000 0.767 17 G HN 0.215 nan 8.290 nan 0.000 0.552 18 I N 0.124 120.521 120.570 -0.289 0.000 2.439 18 I HA 0.025 4.195 4.170 0.000 0.000 0.251 18 I C 2.372 178.230 176.117 -0.431 0.000 1.139 18 I CA 0.400 61.516 61.300 -0.307 0.000 1.438 18 I CB -0.119 37.727 38.000 -0.256 0.000 1.085 18 I HN 0.151 nan 8.210 nan 0.000 0.427 19 L N 0.810 121.645 121.223 -0.647 0.000 2.017 19 L HA -0.103 4.237 4.340 0.000 0.000 0.208 19 L C 2.488 179.188 176.870 -0.284 0.000 1.073 19 L CA 2.287 56.814 54.840 -0.522 0.000 0.745 19 L CB -1.242 40.471 42.059 -0.576 0.000 0.894 19 L HN 0.230 nan 8.230 nan 0.000 0.432 20 A N -0.345 122.336 122.820 -0.231 0.000 1.883 20 A HA -0.128 4.192 4.320 0.000 0.000 0.217 20 A C 2.471 179.973 177.584 -0.137 0.000 1.186 20 A CA 2.109 54.055 52.037 -0.151 0.000 0.624 20 A CB -1.289 17.639 19.000 -0.120 0.000 0.822 20 A HN 0.615 nan 8.150 nan 0.000 0.444 21 A N -0.078 122.655 122.820 -0.145 0.000 1.865 21 A HA 0.110 4.430 4.320 0.000 0.000 0.217 21 A C 2.571 180.084 177.584 -0.119 0.000 1.191 21 A CA 2.477 54.442 52.037 -0.119 0.000 0.623 21 A CB -1.270 17.668 19.000 -0.105 0.000 0.826 21 A HN 1.181 nan 8.150 nan 0.000 0.444 22 A N -0.178 122.555 122.820 -0.145 0.000 1.892 22 A HA -0.292 4.028 4.320 0.000 0.000 0.218 22 A C 1.875 179.385 177.584 -0.122 0.000 1.188 22 A CA 2.515 54.470 52.037 -0.136 0.000 0.631 22 A CB -0.922 17.972 19.000 -0.176 0.000 0.822 22 A HN 0.595 nan 8.150 nan 0.000 0.447 23 D N -0.892 119.432 120.400 -0.127 0.000 2.117 23 D HA 0.042 4.682 4.640 0.000 0.000 0.198 23 D C 2.047 178.297 176.300 -0.084 0.000 0.982 23 D CA 1.486 55.424 54.000 -0.105 0.000 0.828 23 D CB -0.192 40.548 40.800 -0.100 0.000 0.967 23 D HN 0.354 nan 8.370 nan 0.000 0.464 24 A N -0.120 122.649 122.820 -0.085 0.000 1.930 24 A HA -0.130 4.190 4.320 0.000 0.000 0.217 24 A C 2.268 179.810 177.584 -0.069 0.000 1.175 24 A CA 1.299 53.292 52.037 -0.073 0.000 0.627 24 A CB -0.579 18.375 19.000 -0.077 0.000 0.815 24 A HN 0.287 nan 8.150 nan 0.000 0.443 25 M N -1.311 118.243 119.600 -0.076 0.000 2.067 25 M HA -0.112 4.369 4.480 0.000 0.000 0.260 25 M C 2.150 178.419 176.300 -0.052 0.000 1.069 25 M CA 1.626 56.886 55.300 -0.067 0.000 1.117 25 M CB -0.330 32.228 32.600 -0.069 0.000 1.334 25 M HN 0.283 nan 8.290 nan 0.000 0.407 26 V N 0.312 120.192 119.914 -0.057 0.000 2.809 26 V HA -0.206 3.914 4.120 0.000 0.000 0.256 26 V C 1.837 177.913 176.094 -0.030 0.000 1.080 26 V CA 1.765 64.038 62.300 -0.045 0.000 1.102 26 V CB -0.409 31.369 31.823 -0.075 0.000 0.705 26 V HN 0.426 nan 8.190 nan 0.000 0.475 27 K N -0.174 120.204 120.400 -0.037 0.000 2.243 27 K HA 0.184 4.504 4.320 0.000 0.000 0.201 27 K C 2.089 178.675 176.600 -0.023 0.000 1.051 27 K CA 1.022 57.294 56.287 -0.026 0.000 0.970 27 K CB -0.110 32.371 32.500 -0.032 0.000 0.755 27 K HN 0.507 nan 8.250 nan 0.000 0.465 28 A N 1.264 124.066 122.820 -0.030 0.000 1.975 28 A HA 0.160 4.481 4.320 0.000 0.000 0.215 28 A C 1.101 178.672 177.584 -0.021 0.000 1.170 28 A CA 1.019 53.038 52.037 -0.030 0.000 0.656 28 A CB 0.029 19.004 19.000 -0.043 0.000 0.821 28 A HN 0.298 nan 8.150 nan 0.000 0.449 29 G N -1.411 107.380 108.800 -0.016 0.000 2.658 29 G HA2 0.517 4.477 3.960 0.000 0.000 0.292 29 G HA3 0.517 4.477 3.960 0.000 0.000 0.292 29 G C -0.784 174.122 174.900 0.010 0.000 1.320 29 G CA -0.992 44.105 45.100 -0.004 0.000 0.933 29 G HN 0.172 nan 8.290 nan 0.000 0.476 30 R N 0.261 120.774 120.500 0.021 0.000 3.268 30 R HA 0.286 4.626 4.340 0.000 0.000 0.217 30 R C -0.149 176.183 176.300 0.053 0.000 1.568 30 R CA -0.005 56.118 56.100 0.037 0.000 1.322 30 R CB -0.520 29.802 30.300 0.036 0.000 1.280 30 R HN 0.501 nan 8.270 nan 0.000 0.667 31 I N -3.271 117.331 120.570 0.054 0.000 3.002 31 I HA 0.545 4.716 4.170 0.000 0.000 0.310 31 I C -0.381 175.792 176.117 0.094 0.000 1.087 31 I CA -0.667 60.675 61.300 0.070 0.000 1.017 31 I CB 2.470 40.492 38.000 0.036 0.000 1.226 31 I HN -0.120 nan 8.210 nan 0.000 0.443 32 T N 4.197 118.828 114.554 0.128 0.000 2.786 32 T HA 0.601 4.952 4.350 0.000 0.000 0.283 32 T C -0.064 174.668 174.700 0.052 0.000 0.992 32 T CA -0.167 62.027 62.100 0.156 0.000 0.954 32 T CB 0.701 69.781 68.868 0.353 0.000 0.934 32 T HN 0.435 nan 8.240 nan 0.000 0.440 33 I N 3.796 124.364 120.570 -0.003 0.000 2.452 33 I HA 0.101 4.271 4.170 0.000 0.000 0.287 33 I C 1.507 177.620 176.117 -0.008 0.000 1.079 33 I CA -0.203 61.078 61.300 -0.032 0.000 1.387 33 I CB 1.028 38.982 38.000 -0.076 0.000 1.404 33 I HN 0.528 nan 8.210 nan 0.000 0.522 34 V N 2.695 122.591 119.914 -0.031 0.000 3.523 34 V HA 0.616 4.736 4.120 0.000 0.000 0.255 34 V C 0.728 176.831 176.094 0.015 0.000 1.226 34 V CA 0.552 62.828 62.300 -0.040 0.000 1.092 34 V CB -0.065 31.635 31.823 -0.205 0.000 0.817 34 V HN 0.866 nan 8.190 nan 0.000 0.458 35 G N -0.247 108.580 108.800 0.045 0.000 2.356 35 G HA2 0.532 4.492 3.960 0.000 0.000 0.294 35 G HA3 0.532 4.492 3.960 0.000 0.000 0.294 35 G C -1.849 173.161 174.900 0.184 0.000 1.423 35 G CA -0.218 44.947 45.100 0.109 0.000 0.806 35 G HN 0.858 nan 8.290 nan 0.000 0.527 36 Y N -1.179 119.154 120.300 0.055 0.000 2.581 36 Y HA 0.864 5.414 4.550 0.000 0.000 0.345 36 Y C -1.060 174.908 175.900 0.114 0.000 1.036 36 Y CA -1.671 56.486 58.100 0.094 0.000 1.042 36 Y CB 1.816 40.355 38.460 0.132 0.000 1.289 36 Y HN 0.525 nan 8.280 nan 0.000 0.471 37 I N 3.352 123.916 120.570 -0.009 0.000 2.466 37 I HA 0.414 4.585 4.170 0.000 0.000 0.289 37 I C -0.482 175.641 176.117 0.009 0.000 1.026 37 I CA -1.027 60.197 61.300 -0.126 0.000 1.078 37 I CB 2.015 39.980 38.000 -0.058 0.000 1.249 37 I HN 0.675 nan 8.210 nan 0.000 0.429 38 R N 5.056 125.499 120.500 -0.095 0.000 2.325 38 R HA 0.380 4.720 4.340 0.000 0.000 0.323 38 R C 0.661 176.818 176.300 -0.238 0.000 1.177 38 R CA 0.042 56.026 56.100 -0.193 0.000 1.018 38 R CB 0.766 31.043 30.300 -0.037 0.000 1.070 38 R HN 0.912 nan 8.270 nan 0.000 0.495 39 A N 3.392 126.043 122.820 -0.282 0.000 2.123 39 A HA 0.241 4.561 4.320 0.000 0.000 0.214 39 A C 0.856 178.348 177.584 -0.153 0.000 1.152 39 A CA 0.844 52.782 52.037 -0.166 0.000 0.728 39 A CB 0.035 18.966 19.000 -0.115 0.000 0.814 39 A HN 0.938 nan 8.150 nan 0.000 0.464 40 G N -2.621 106.055 108.800 -0.208 0.000 2.587 40 G HA2 0.281 4.241 3.960 0.000 0.000 0.686 40 G HA3 0.281 4.241 3.960 0.000 0.000 0.686 40 G C 0.197 175.018 174.900 -0.131 0.000 1.236 40 G CA -0.190 44.824 45.100 -0.144 0.000 0.820 40 G HN 1.329 nan 8.290 nan 0.000 0.645 41 S N -1.281 114.368 115.700 -0.085 0.000 3.587 41 S HA 0.084 4.554 4.470 0.000 0.000 0.337 41 S C 2.039 176.613 174.600 -0.043 0.000 1.119 41 S CA 1.954 60.126 58.200 -0.048 0.000 0.976 41 S CB -1.489 61.691 63.200 -0.033 0.000 0.922 41 S HN 2.764 nan 8.310 nan 0.000 0.503 42 A N -1.348 121.424 122.820 -0.081 0.000 2.899 42 A HA -0.276 4.044 4.320 0.000 0.000 0.257 42 A C 0.454 178.020 177.584 -0.030 0.000 1.335 42 A CA 1.834 53.860 52.037 -0.019 0.000 0.924 42 A CB -1.391 17.676 19.000 0.112 0.000 1.105 42 A HN 0.711 nan 8.150 nan 0.000 0.765 43 R N -1.526 118.867 120.500 -0.179 0.000 2.404 43 R HA 0.703 5.043 4.340 0.000 0.000 0.291 43 R C -0.773 175.331 176.300 -0.326 0.000 1.025 43 R CA -0.201 55.847 56.100 -0.087 0.000 0.991 43 R CB 0.593 30.869 30.300 -0.041 0.000 1.053 43 R HN 0.311 nan 8.270 nan 0.000 0.479 44 F N -0.181 119.832 119.950 0.104 0.000 2.556 44 F HA 0.331 4.858 4.527 0.000 0.000 0.314 44 F C 0.112 175.973 175.800 0.103 0.000 1.106 44 F CA -0.709 57.378 58.000 0.145 0.000 0.911 44 F CB 2.494 41.616 39.000 0.202 0.000 1.190 44 F HN 0.302 nan 8.300 nan 0.000 0.448 45 T N 3.971 118.683 114.554 0.264 0.000 2.859 45 T HA 0.613 4.963 4.350 0.000 0.000 0.281 45 T C -1.241 173.578 174.700 0.198 0.000 1.005 45 T CA -0.499 61.704 62.100 0.172 0.000 1.025 45 T CB 1.613 70.539 68.868 0.097 0.000 0.977 45 T HN 0.356 nan 8.240 nan 0.000 0.458 46 L N 3.647 124.949 121.223 0.131 0.000 2.341 46 L HA 0.562 4.902 4.340 0.000 0.000 0.278 46 L C -0.878 176.031 176.870 0.066 0.000 1.005 46 L CA -0.481 54.421 54.840 0.104 0.000 0.818 46 L CB 1.436 43.522 42.059 0.044 0.000 1.259 46 L HN 0.491 nan 8.230 nan 0.000 0.418 47 N N 5.686 124.417 118.700 0.052 0.000 2.342 47 N HA 0.630 5.370 4.740 0.000 0.000 0.293 47 N C -1.018 174.483 175.510 -0.014 0.000 1.026 47 N CA -0.273 52.787 53.050 0.016 0.000 0.857 47 N CB 2.238 40.726 38.487 0.002 0.000 1.256 47 N HN 0.654 nan 8.380 nan 0.000 0.484 48 I N -1.489 119.068 120.570 -0.021 0.000 2.934 48 I HA 0.687 4.857 4.170 0.000 0.000 0.306 48 I C -0.766 175.322 176.117 -0.048 0.000 1.110 48 I CA -0.921 60.359 61.300 -0.034 0.000 1.019 48 I CB 2.268 40.260 38.000 -0.012 0.000 1.227 48 I HN 0.023 nan 8.210 nan 0.000 0.434 49 R N 2.660 123.130 120.500 -0.050 0.000 2.795 49 R HA 0.923 5.263 4.340 0.000 0.000 0.275 49 R C -0.428 175.926 176.300 0.090 0.000 0.981 49 R CA -0.808 55.281 56.100 -0.019 0.000 0.917 49 R CB 1.738 31.941 30.300 -0.161 0.000 1.202 49 R HN 1.164 nan 8.270 nan 0.000 0.469 50 G N 0.675 109.540 108.800 0.108 0.000 2.324 50 G HA2 0.104 4.064 3.960 0.000 0.000 0.293 50 G HA3 0.104 4.064 3.960 0.000 0.000 0.293 50 G C -1.727 173.223 174.900 0.084 0.000 1.297 50 G CA -0.924 44.243 45.100 0.113 0.000 0.853 50 G HN 0.339 nan 8.290 nan 0.000 0.535 51 D N -0.368 120.073 120.400 0.069 0.000 2.472 51 D HA 0.202 4.842 4.640 0.000 0.000 0.237 51 D C 1.607 177.934 176.300 0.045 0.000 1.141 51 D CA 0.103 54.135 54.000 0.052 0.000 0.875 51 D CB 1.946 42.770 40.800 0.041 0.000 1.192 51 D HN 0.339 nan 8.370 nan 0.000 0.450 52 V N 2.391 122.331 119.914 0.043 0.000 2.407 52 V HA -0.255 3.866 4.120 0.000 0.000 0.248 52 V C 1.884 177.999 176.094 0.036 0.000 1.055 52 V CA 1.758 64.083 62.300 0.043 0.000 1.049 52 V CB -0.098 31.751 31.823 0.044 0.000 0.662 52 V HN 0.439 nan 8.190 nan 0.000 0.455 53 Q N -0.408 119.410 119.800 0.029 0.000 2.119 53 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 53 Q C 2.216 178.225 176.000 0.014 0.000 0.972 53 Q CA 1.545 57.360 55.803 0.021 0.000 0.847 53 Q CB -0.402 28.347 28.738 0.018 0.000 0.903 53 Q HN 0.665 nan 8.270 nan 0.000 0.433 54 E N 0.049 120.260 120.200 0.019 0.000 2.152 54 E HA -0.067 4.283 4.350 0.000 0.000 0.192 54 E C 2.205 178.811 176.600 0.009 0.000 0.983 54 E CA 0.519 56.927 56.400 0.014 0.000 0.818 54 E CB -0.063 29.651 29.700 0.024 0.000 0.758 54 E HN 0.129 nan 8.360 nan 0.000 0.467 55 V N 1.670 121.595 119.914 0.018 0.000 2.358 55 V HA -0.241 3.879 4.120 0.000 0.000 0.246 55 V C 2.253 178.344 176.094 -0.006 0.000 1.047 55 V CA 1.650 63.958 62.300 0.014 0.000 1.035 55 V CB -0.366 31.479 31.823 0.035 0.000 0.658 55 V HN 0.202 nan 8.190 nan 0.000 0.452 56 K N -0.152 120.248 120.400 0.001 0.000 2.032 56 K HA -0.182 4.138 4.320 0.000 0.000 0.209 56 K C 2.246 178.810 176.600 -0.059 0.000 1.048 56 K CA 2.052 58.325 56.287 -0.022 0.000 0.927 56 K CB -0.563 31.940 32.500 0.005 0.000 0.712 56 K HN 0.438 nan 8.250 nan 0.000 0.441 57 T N 1.003 115.534 114.554 -0.039 0.000 2.684 57 T HA -0.173 4.177 4.350 0.000 0.000 0.267 57 T C 1.983 176.645 174.700 -0.064 0.000 1.036 57 T CA 1.462 63.534 62.100 -0.047 0.000 1.148 57 T CB -0.307 68.545 68.868 -0.027 0.000 0.863 57 T HN 0.361 nan 8.240 nan 0.000 0.436 58 A N 1.242 124.029 122.820 -0.055 0.000 1.902 58 A HA -0.092 4.228 4.320 0.000 0.000 0.217 58 A C 2.256 179.778 177.584 -0.103 0.000 1.181 58 A CA 1.957 53.955 52.037 -0.064 0.000 0.623 58 A CB -0.694 18.281 19.000 -0.042 0.000 0.818 58 A HN 0.417 nan 8.150 nan 0.000 0.443 59 M N 0.327 119.848 119.600 -0.132 0.000 2.080 59 M HA -0.064 4.416 4.480 0.000 0.000 0.260 59 M C 2.169 178.292 176.300 -0.295 0.000 1.068 59 M CA 1.822 56.986 55.300 -0.228 0.000 1.109 59 M CB -0.698 31.724 32.600 -0.296 0.000 1.342 59 M HN 0.382 nan 8.290 nan 0.000 0.405 60 A N -0.346 122.321 122.820 -0.255 0.000 1.908 60 A HA -0.021 4.299 4.320 0.000 0.000 0.218 60 A C 2.364 179.848 177.584 -0.167 0.000 1.181 60 A CA 2.220 54.122 52.037 -0.226 0.000 0.627 60 A CB -1.451 17.456 19.000 -0.156 0.000 0.818 60 A HN 0.661 nan 8.150 nan 0.000 0.445 61 A N -0.603 122.139 122.820 -0.130 0.000 1.930 61 A HA 0.172 4.492 4.320 0.000 0.000 0.217 61 A C 2.407 179.926 177.584 -0.108 0.000 1.175 61 A CA 1.812 53.788 52.037 -0.102 0.000 0.627 61 A CB -1.333 17.619 19.000 -0.080 0.000 0.815 61 A HN 0.717 nan 8.150 nan 0.000 0.443 62 G N 0.193 108.917 108.800 -0.126 0.000 2.421 62 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 62 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 62 G C 1.524 176.347 174.900 -0.128 0.000 1.171 62 G CA 1.166 46.193 45.100 -0.121 0.000 0.775 62 G HN 0.474 nan 8.290 nan 0.000 0.543 63 I N 0.916 121.381 120.570 -0.174 0.000 2.179 63 I HA -0.141 4.029 4.170 0.000 0.000 0.242 63 I C 2.328 178.381 176.117 -0.106 0.000 1.088 63 I CA 1.237 62.440 61.300 -0.162 0.000 1.357 63 I CB -0.212 37.637 38.000 -0.252 0.000 1.051 63 I HN 0.036 nan 8.210 nan 0.000 0.409 64 D N 1.032 121.370 120.400 -0.103 0.000 2.117 64 D HA -0.153 4.487 4.640 0.000 0.000 0.197 64 D C 2.261 178.524 176.300 -0.062 0.000 0.987 64 D CA 1.621 55.578 54.000 -0.073 0.000 0.829 64 D CB -0.230 40.528 40.800 -0.069 0.000 0.961 64 D HN 0.347 nan 8.370 nan 0.000 0.460 65 A N 0.600 123.377 122.820 -0.070 0.000 1.877 65 A HA -0.142 4.178 4.320 0.000 0.000 0.216 65 A C 2.385 179.932 177.584 -0.062 0.000 1.186 65 A CA 0.964 52.962 52.037 -0.066 0.000 0.620 65 A CB -0.772 18.182 19.000 -0.076 0.000 0.822 65 A HN 0.206 nan 8.150 nan 0.000 0.443 66 I N 0.052 120.584 120.570 -0.064 0.000 2.208 66 I HA -0.317 3.853 4.170 0.000 0.000 0.245 66 I C 1.994 178.091 176.117 -0.033 0.000 1.097 66 I CA 1.776 63.047 61.300 -0.049 0.000 1.363 66 I CB -0.535 37.441 38.000 -0.040 0.000 1.051 66 I HN 0.428 nan 8.210 nan 0.000 0.413 67 N N 0.187 118.867 118.700 -0.033 0.000 2.512 67 N HA -0.072 4.668 4.740 0.000 0.000 0.183 67 N C 1.485 176.982 175.510 -0.021 0.000 1.073 67 N CA 0.296 53.333 53.050 -0.022 0.000 0.911 67 N CB 0.073 38.547 38.487 -0.022 0.000 0.964 67 N HN 0.293 nan 8.380 nan 0.000 0.447 68 R N -0.226 120.257 120.500 -0.028 0.000 2.334 68 R HA 0.122 4.462 4.340 0.000 0.000 0.216 68 R C -0.163 176.122 176.300 -0.025 0.000 0.905 68 R CA 0.263 56.347 56.100 -0.026 0.000 1.064 68 R CB 0.627 30.909 30.300 -0.030 0.000 1.046 68 R HN -0.008 nan 8.270 nan 0.000 0.508 69 T N 1.839 116.376 114.554 -0.027 0.000 2.744 69 T HA 0.105 4.455 4.350 0.000 0.000 0.291 69 T C -0.143 174.548 174.700 -0.016 0.000 0.957 69 T CA -0.483 61.600 62.100 -0.028 0.000 1.002 69 T CB 1.528 70.371 68.868 -0.042 0.000 0.919 69 T HN -0.037 nan 8.240 nan 0.000 0.468 70 E N 2.028 122.220 120.200 -0.012 0.000 2.606 70 E HA 0.139 4.489 4.350 0.000 0.000 0.248 70 E C 1.380 177.982 176.600 0.003 0.000 1.005 70 E CA 0.923 57.321 56.400 -0.003 0.000 0.946 70 E CB 0.350 30.049 29.700 -0.002 0.000 0.928 70 E HN 1.078 nan 8.360 nan 0.000 0.494 71 G N 2.279 111.084 108.800 0.008 0.000 2.176 71 G HA2 -0.294 3.666 3.960 0.000 0.000 0.253 71 G HA3 -0.294 3.666 3.960 0.000 0.000 0.253 71 G C 0.482 175.396 174.900 0.023 0.000 0.979 71 G CA 0.254 45.364 45.100 0.018 0.000 0.641 71 G HN 0.798 nan 8.290 nan 0.000 0.530 72 A N -0.668 122.161 122.820 0.015 0.000 2.252 72 A HA 0.757 5.077 4.320 0.000 0.000 0.305 72 A C -0.117 177.480 177.584 0.021 0.000 1.097 72 A CA 0.115 52.163 52.037 0.019 0.000 0.849 72 A CB 1.016 20.015 19.000 -0.001 0.000 1.142 72 A HN 0.305 nan 8.150 nan 0.000 0.499 73 D N -0.850 119.568 120.400 0.030 0.000 2.769 73 D HA 0.285 4.925 4.640 0.000 0.000 0.219 73 D C -1.422 174.905 176.300 0.045 0.000 1.245 73 D CA -0.244 53.776 54.000 0.034 0.000 0.801 73 D CB 2.129 42.952 40.800 0.038 0.000 1.598 73 D HN 0.220 nan 8.370 nan 0.000 0.485 74 V N 3.960 123.904 119.914 0.050 0.000 2.470 74 V HA 0.088 4.208 4.120 0.000 0.000 0.276 74 V C 1.422 177.573 176.094 0.095 0.000 1.040 74 V CA 0.092 62.439 62.300 0.079 0.000 1.008 74 V CB 1.104 32.984 31.823 0.096 0.000 0.990 74 V HN 0.376 nan 8.190 nan 0.000 0.477 75 K N 2.214 122.671 120.400 0.096 0.000 2.202 75 K HA 0.189 4.509 4.320 0.000 0.000 0.201 75 K C 0.775 177.424 176.600 0.082 0.000 1.051 75 K CA 0.630 56.963 56.287 0.077 0.000 0.977 75 K CB 0.455 32.991 32.500 0.060 0.000 0.792 75 K HN 0.721 nan 8.250 nan 0.000 0.469 76 T N -0.153 114.473 114.554 0.120 0.000 2.907 76 T HA 0.447 4.797 4.350 0.000 0.000 0.344 76 T C -2.312 172.511 174.700 0.204 0.000 1.675 76 T CA -0.925 61.229 62.100 0.091 0.000 1.076 76 T CB 0.825 69.702 68.868 0.015 0.000 1.483 76 T HN 0.276 nan 8.240 nan 0.000 0.487 77 W N 2.953 124.255 121.300 0.003 0.000 3.248 77 W HA 0.771 5.431 4.660 0.000 0.000 0.311 77 W C -2.588 173.932 176.519 0.001 0.000 1.258 77 W CA -0.923 56.423 57.345 0.002 0.000 1.191 77 W CB 0.443 29.904 29.460 0.001 0.000 1.389 77 W HN 0.711 nan 8.180 nan 0.000 0.561 78 V N 2.966 123.011 119.914 0.219 0.000 3.178 78 V HA 0.668 4.788 4.120 0.000 0.000 0.302 78 V C -1.320 174.924 176.094 0.249 0.000 1.262 78 V CA -1.094 61.223 62.300 0.029 0.000 1.030 78 V CB 2.677 34.452 31.823 -0.081 0.000 1.074 78 V HN 0.546 nan 8.190 nan 0.000 0.438 79 I N 5.322 126.007 120.570 0.191 0.000 2.466 79 I HA 0.501 4.671 4.170 0.000 0.000 0.289 79 I C -1.103 175.066 176.117 0.086 0.000 1.026 79 I CA -0.607 60.798 61.300 0.174 0.000 1.078 79 I CB 1.959 40.102 38.000 0.240 0.000 1.249 79 I HN 0.312 nan 8.210 nan 0.000 0.429 80 I N 8.266 128.875 120.570 0.066 0.000 2.359 80 I HA 0.280 4.450 4.170 0.000 0.000 0.284 80 I C -1.760 174.387 176.117 0.050 0.000 1.018 80 I CA -2.369 58.959 61.300 0.046 0.000 1.173 80 I CB 1.020 39.041 38.000 0.036 0.000 1.326 80 I HN 0.256 nan 8.210 nan 0.000 0.462 81 P HA -0.109 nan 4.420 nan 0.000 0.216 81 P C 0.560 177.887 177.300 0.045 0.000 1.153 81 P CA 1.308 64.437 63.100 0.048 0.000 0.858 81 P CB 0.308 32.034 31.700 0.042 0.000 0.789 82 R N -0.968 119.558 120.500 0.044 0.000 2.818 82 R HA 0.220 4.560 4.340 0.000 0.000 0.258 82 R C -2.662 173.668 176.300 0.049 0.000 1.797 82 R CA -1.433 54.693 56.100 0.042 0.000 1.532 82 R CB 0.728 31.050 30.300 0.036 0.000 1.413 82 R HN 0.019 nan 8.270 nan 0.000 0.622 83 P HA -0.034 nan 4.420 nan 0.000 0.268 83 P C -0.729 176.621 177.300 0.083 0.000 1.204 83 P CA 0.031 63.171 63.100 0.067 0.000 0.768 83 P CB 0.580 32.310 31.700 0.051 0.000 0.842 84 H N 2.659 121.738 119.070 0.015 0.000 2.790 84 H HA 0.028 4.584 4.556 0.000 0.000 0.358 84 H C 1.105 176.443 175.328 0.016 0.000 1.103 84 H CA 0.521 56.578 56.048 0.015 0.000 1.426 84 H CB 0.878 30.646 29.762 0.009 0.000 1.424 84 H HN 0.489 nan 8.280 nan 0.000 0.599 85 E N 2.975 123.069 120.200 -0.177 0.000 2.160 85 E HA -0.233 4.117 4.350 0.000 0.000 0.195 85 E C 1.743 178.420 176.600 0.128 0.000 0.991 85 E CA 0.929 57.312 56.400 -0.027 0.000 0.810 85 E CB 0.063 29.699 29.700 -0.108 0.000 0.742 85 E HN 0.703 nan 8.360 nan 0.000 0.466 86 N N 0.368 119.279 118.700 0.352 0.000 2.104 86 N HA -0.168 4.572 4.740 0.000 0.000 0.190 86 N C 1.865 177.447 175.510 0.121 0.000 1.024 86 N CA 1.011 54.190 53.050 0.215 0.000 0.853 86 N CB 0.198 38.787 38.487 0.170 0.000 1.008 86 N HN -0.060 nan 8.380 nan 0.000 0.424 87 V N 0.441 120.436 119.914 0.135 0.000 2.295 87 V HA -0.199 3.921 4.120 0.000 0.000 0.246 87 V C 2.259 178.383 176.094 0.050 0.000 1.049 87 V CA 1.314 63.654 62.300 0.067 0.000 1.024 87 V CB -0.451 31.411 31.823 0.066 0.000 0.648 87 V HN 0.208 nan 8.190 nan 0.000 0.447 88 V N 0.374 120.323 119.914 0.059 0.000 2.407 88 V HA -0.231 3.889 4.120 0.000 0.000 0.248 88 V C 2.653 178.766 176.094 0.032 0.000 1.055 88 V CA 1.917 64.238 62.300 0.035 0.000 1.049 88 V CB -1.116 30.731 31.823 0.040 0.000 0.662 88 V HN 0.561 nan 8.190 nan 0.000 0.455 89 A N -0.635 122.211 122.820 0.043 0.000 1.968 89 A HA -0.066 4.254 4.320 0.000 0.000 0.217 89 A C 2.282 179.881 177.584 0.025 0.000 1.169 89 A CA 1.838 53.896 52.037 0.036 0.000 0.638 89 A CB -0.265 18.760 19.000 0.042 0.000 0.812 89 A HN 0.363 nan 8.150 nan 0.000 0.446 90 V N -0.355 119.573 119.914 0.023 0.000 2.672 90 V HA 0.161 4.282 4.120 0.000 0.000 0.242 90 V C 0.958 177.055 176.094 0.004 0.000 1.059 90 V CA 0.420 62.727 62.300 0.012 0.000 1.081 90 V CB -0.350 31.478 31.823 0.010 0.000 0.752 90 V HN 0.381 nan 8.190 nan 0.000 0.472 91 L N 1.982 123.207 121.223 0.003 0.000 2.379 91 L HA 0.353 4.693 4.340 0.000 0.000 0.269 91 L C -1.954 174.910 176.870 -0.010 0.000 1.084 91 L CA -1.572 53.265 54.840 -0.005 0.000 0.802 91 L CB 0.719 42.776 42.059 -0.005 0.000 1.175 91 L HN 0.091 nan 8.230 nan 0.000 0.448 92 P HA 0.075 nan 4.420 nan 0.000 0.225 92 P C 0.406 177.685 177.300 -0.035 0.000 1.768 92 P CA 0.318 63.404 63.100 -0.023 0.000 0.943 92 P CB -0.470 31.213 31.700 -0.028 0.000 1.936 93 I N -4.153 116.389 120.570 -0.046 0.000 4.081 93 I HA 0.398 4.568 4.170 0.000 0.000 0.333 93 I C 0.044 176.064 176.117 -0.162 0.000 1.413 93 I CA -0.401 60.846 61.300 -0.088 0.000 1.110 93 I CB 0.212 38.173 38.000 -0.064 0.000 1.082 93 I HN -0.201 nan 8.210 nan 0.000 0.402 94 D N 1.274 121.609 120.400 -0.109 0.000 2.348 94 D HA 0.354 4.994 4.640 0.000 0.000 0.249 94 D C -0.143 176.069 176.300 -0.147 0.000 1.110 94 D CA -0.198 53.739 54.000 -0.105 0.000 0.967 94 D CB 0.976 41.791 40.800 0.024 0.000 1.139 94 D HN -0.006 nan 8.370 nan 0.000 0.466 95 F N 0.246 120.221 119.950 0.042 0.000 2.435 95 F HA 0.274 4.801 4.527 0.000 0.000 0.316 95 F C 1.264 177.093 175.800 0.048 0.000 1.220 95 F CA 0.078 58.109 58.000 0.051 0.000 1.241 95 F CB 0.635 39.663 39.000 0.047 0.000 1.234 95 F HN 0.198 nan 8.300 nan 0.000 0.569 96 S N -0.629 115.233 115.700 0.270 0.000 2.607 96 S HA 0.458 4.928 4.470 0.000 0.000 0.273 96 S C -2.492 172.198 174.600 0.151 0.000 1.148 96 S CA -1.394 56.905 58.200 0.166 0.000 0.833 96 S CB 1.854 65.128 63.200 0.124 0.000 1.130 96 S HN 0.199 nan 8.310 nan 0.000 0.470 97 P HA -0.084 nan 4.420 nan 0.000 0.216 97 P C 0.854 178.203 177.300 0.083 0.000 1.150 97 P CA 1.359 64.502 63.100 0.072 0.000 0.843 97 P CB -0.003 31.728 31.700 0.052 0.000 0.787 98 E N -0.838 119.429 120.200 0.111 0.000 2.204 98 E HA -0.103 4.247 4.350 0.000 0.000 0.195 98 E C 1.578 178.314 176.600 0.226 0.000 0.990 98 E CA 1.075 57.559 56.400 0.142 0.000 0.821 98 E CB -0.616 29.170 29.700 0.144 0.000 0.750 98 E HN 0.256 nan 8.360 nan 0.000 0.477 99 V N -1.931 118.136 119.914 0.256 0.000 3.483 99 V HA 0.216 4.336 4.120 0.000 0.000 0.301 99 V C 1.640 177.904 176.094 0.283 0.000 1.389 99 V CA 0.160 62.710 62.300 0.417 0.000 1.101 99 V CB 0.538 32.597 31.823 0.393 0.000 0.971 99 V HN -0.057 nan 8.190 nan 0.000 0.434 100 E N 2.784 123.053 120.200 0.115 0.000 2.118 100 E HA -0.072 4.278 4.350 0.000 0.000 0.195 100 E C -0.226 176.316 176.600 -0.097 0.000 0.992 100 E CA 2.285 58.690 56.400 0.008 0.000 0.804 100 E CB -1.366 28.323 29.700 -0.019 0.000 0.741 100 E HN 0.532 nan 8.360 nan 0.000 0.458 101 P HA -0.101 nan 4.420 nan 0.000 0.218 101 P C 0.768 177.832 177.300 -0.393 0.000 1.149 101 P CA 1.199 64.052 63.100 -0.412 0.000 0.817 101 P CB -0.145 31.138 31.700 -0.694 0.000 0.785 102 F N -0.789 119.185 119.950 0.040 0.000 2.416 102 F HA 0.129 4.657 4.527 0.000 0.000 0.296 102 F C 2.576 178.411 175.800 0.057 0.000 1.099 102 F CA 0.480 58.510 58.000 0.050 0.000 1.427 102 F CB -0.870 38.170 39.000 0.067 0.000 1.079 102 F HN -0.209 nan 8.300 nan 0.000 0.536 103 R N 1.159 121.766 120.500 0.178 0.000 2.115 103 R HA -0.130 4.210 4.340 0.000 0.000 0.230 103 R C 1.721 178.012 176.300 -0.015 0.000 1.111 103 R CA 1.544 57.684 56.100 0.067 0.000 0.976 103 R CB -0.187 30.029 30.300 -0.140 0.000 0.870 103 R HN 0.346 nan 8.270 nan 0.000 0.445 104 E N -0.036 120.143 120.200 -0.036 0.000 2.208 104 E HA -0.021 4.329 4.350 0.000 0.000 0.193 104 E C 0.551 177.142 176.600 -0.015 0.000 0.988 104 E CA 0.674 57.045 56.400 -0.049 0.000 0.828 104 E CB 0.163 29.821 29.700 -0.070 0.000 0.763 104 E HN 0.336 nan 8.360 nan 0.000 0.478 105 A N 0.000 122.830 122.820 0.017 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.060 52.037 0.039 0.000 0.836 105 A CB 0.000 19.030 19.000 0.050 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486