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 1bhz_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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 1 K CB 0.000 32.384 32.500 -0.193 0.000 1.064 2 V N 5.237 125.161 119.914 0.017 0.000 2.348 2 V HA 0.396 4.510 4.120 -0.011 0.000 0.270 2 V C -0.194 175.963 176.094 0.105 0.000 1.037 2 V CA -0.466 61.909 62.300 0.125 0.000 0.872 2 V CB 0.119 32.008 31.823 0.110 0.000 1.002 2 V HN 0.534 nan 8.190 nan 0.000 0.464 3 F N 2.612 122.591 119.950 0.049 0.000 2.410 3 F HA 0.559 5.089 4.527 0.004 0.000 0.334 3 F C 1.316 177.040 175.800 -0.126 0.000 1.134 3 F CA 0.389 58.352 58.000 -0.061 0.000 1.227 3 F CB 0.834 39.746 39.000 -0.147 0.000 1.194 3 F HN 0.554 nan 8.300 nan 0.000 0.571 4 G N 1.956 110.804 108.800 0.081 0.000 2.503 4 G HA2 0.177 4.131 3.960 -0.011 0.000 0.257 4 G HA3 0.177 4.131 3.960 -0.011 0.000 0.257 4 G C 0.832 175.545 174.900 -0.312 0.000 1.214 4 G CA -0.542 44.532 45.100 -0.042 0.000 0.839 4 G HN 0.784 nan 8.290 nan 0.000 0.559 5 R N 0.405 120.699 120.500 -0.344 0.000 2.122 5 R HA -0.175 4.159 4.340 -0.011 0.000 0.236 5 R C 2.348 178.509 176.300 -0.231 0.000 1.129 5 R CA 2.407 58.260 56.100 -0.411 0.000 0.925 5 R CB -0.716 29.603 30.300 0.032 0.000 0.850 5 R HN 0.573 nan 8.270 nan 0.000 0.431 6 c N 0.381 118.933 118.600 -0.080 0.000 2.450 6 c HA 0.003 4.567 4.570 -0.011 0.000 0.279 6 c C 2.513 176.583 174.090 -0.033 0.000 1.335 6 c CA 0.477 56.784 56.329 -0.036 0.000 1.749 6 c CB -0.808 41.701 42.510 -0.002 0.000 1.963 6 c HN 0.655 nan 8.230 nan 0.000 0.501 7 E N 0.819 121.013 120.200 -0.010 0.000 2.058 7 E HA -0.268 4.076 4.350 -0.011 0.000 0.194 7 E C 2.028 178.683 176.600 0.092 0.000 0.997 7 E CA 1.287 57.742 56.400 0.092 0.000 0.801 7 E CB -0.168 29.634 29.700 0.171 0.000 0.746 7 E HN 0.538 nan 8.360 nan 0.000 0.450 8 L N 0.682 121.824 121.223 -0.134 0.000 2.056 8 L HA -0.029 4.304 4.340 -0.011 0.000 0.207 8 L C 2.309 179.005 176.870 -0.290 0.000 1.078 8 L CA 2.011 56.549 54.840 -0.502 0.000 0.749 8 L CB -0.707 40.908 42.059 -0.741 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.192 122.522 122.820 -0.177 0.000 1.903 9 A HA -0.277 4.036 4.320 -0.011 0.000 0.219 9 A C 2.449 180.006 177.584 -0.046 0.000 1.191 9 A CA 2.437 54.432 52.037 -0.070 0.000 0.638 9 A CB -1.330 17.661 19.000 -0.014 0.000 0.823 9 A HN 0.599 nan 8.150 nan 0.000 0.451 10 A N -0.634 122.168 122.820 -0.031 0.000 1.898 10 A HA 0.241 4.554 4.320 -0.011 0.000 0.216 10 A C 2.509 180.092 177.584 -0.001 0.000 1.181 10 A CA 1.960 53.994 52.037 -0.006 0.000 0.620 10 A CB -0.982 18.026 19.000 0.013 0.000 0.819 10 A HN 1.131 nan 8.150 nan 0.000 0.442 11 A N -0.485 122.333 122.820 -0.002 0.000 1.933 11 A HA -0.109 4.205 4.320 -0.011 0.000 0.218 11 A C 2.249 179.865 177.584 0.054 0.000 1.175 11 A CA 1.778 53.846 52.037 0.053 0.000 0.628 11 A CB -0.526 18.480 19.000 0.011 0.000 0.814 11 A HN 0.530 nan 8.150 nan 0.000 0.444 12 M N -1.056 118.487 119.600 -0.095 0.000 2.132 12 M HA -0.120 4.354 4.480 -0.011 0.000 0.263 12 M C 2.293 178.524 176.300 -0.115 0.000 1.065 12 M CA 1.780 56.989 55.300 -0.152 0.000 1.122 12 M CB -0.269 32.216 32.600 -0.192 0.000 1.365 12 M HN 0.427 nan 8.290 nan 0.000 0.411 13 K N 0.460 120.823 120.400 -0.062 0.000 2.026 13 K HA -0.174 4.140 4.320 -0.011 0.000 0.208 13 K C 2.158 178.731 176.600 -0.044 0.000 1.048 13 K CA 1.315 57.577 56.287 -0.041 0.000 0.929 13 K CB -0.119 32.374 32.500 -0.012 0.000 0.713 13 K HN 0.158 nan 8.250 nan 0.000 0.439 14 R N -0.087 120.390 120.500 -0.039 0.000 2.117 14 R HA -0.171 4.162 4.340 -0.011 0.000 0.243 14 R C 0.990 177.187 176.300 -0.172 0.000 1.143 14 R CA 1.861 57.904 56.100 -0.095 0.000 0.968 14 R CB -0.181 30.058 30.300 -0.101 0.000 0.863 14 R HN 0.387 nan 8.270 nan 0.000 0.444 15 H N -1.883 117.110 119.070 -0.128 0.000 2.538 15 H HA 0.211 4.760 4.556 -0.012 0.000 0.286 15 H C 0.854 176.053 175.328 -0.215 0.000 1.035 15 H CA 0.606 56.555 56.048 -0.164 0.000 1.169 15 H CB 0.874 30.519 29.762 -0.195 0.000 1.417 15 H HN 0.528 nan 8.280 nan 0.000 0.567 16 G N 0.265 109.013 108.800 -0.087 0.000 2.141 16 G HA2 -0.286 3.667 3.960 -0.011 0.000 0.242 16 G HA3 -0.286 3.667 3.960 -0.011 0.000 0.242 16 G C 0.923 175.750 174.900 -0.123 0.000 0.982 16 G CA 0.343 45.395 45.100 -0.080 0.000 0.662 16 G HN 0.312 nan 8.290 nan 0.000 0.527 17 L N 1.103 122.176 121.223 -0.250 0.000 2.341 17 L HA 0.301 4.635 4.340 -0.011 0.000 0.214 17 L C 1.251 177.978 176.870 -0.238 0.000 1.115 17 L CA 0.649 55.207 54.840 -0.469 0.000 0.820 17 L CB -0.349 41.237 42.059 -0.788 0.000 0.944 17 L HN 0.330 nan 8.230 nan 0.000 0.452 18 D N 0.500 120.871 120.400 -0.049 0.000 2.434 18 D HA -0.092 4.542 4.640 -0.011 0.000 0.252 18 D C 0.845 177.227 176.300 0.137 0.000 1.185 18 D CA 0.486 54.539 54.000 0.087 0.000 0.886 18 D CB 0.072 40.912 40.800 0.066 0.000 1.148 18 D HN 0.138 nan 8.370 nan 0.000 0.483 19 N N 2.417 121.255 118.700 0.230 0.000 2.708 19 N HA -0.320 4.414 4.740 -0.011 0.000 0.251 19 N C -0.814 174.834 175.510 0.230 0.000 1.123 19 N CA 0.338 53.520 53.050 0.220 0.000 0.739 19 N CB -1.196 37.360 38.487 0.115 0.000 1.113 19 N HN 0.530 nan 8.380 nan 0.000 0.561 20 Y N 1.984 122.392 120.300 0.179 0.000 2.569 20 Y HA 0.029 4.574 4.550 -0.009 0.000 0.332 20 Y C 1.498 177.606 175.900 0.346 0.000 1.120 20 Y CA 0.617 58.800 58.100 0.137 0.000 1.416 20 Y CB 0.332 38.737 38.460 -0.092 0.000 1.210 20 Y HN 0.137 nan 8.280 nan 0.000 0.528 21 R N 4.340 124.651 120.500 -0.314 0.000 3.405 21 R HA -0.254 4.080 4.340 -0.011 0.000 0.258 21 R C 0.827 177.160 176.300 0.055 0.000 1.030 21 R CA 1.036 57.072 56.100 -0.106 0.000 0.691 21 R CB -1.701 28.616 30.300 0.028 0.000 1.093 21 R HN 1.496 nan 8.270 nan 0.000 0.448 22 G N -1.367 107.442 108.800 0.015 0.000 2.179 22 G HA2 -0.351 3.602 3.960 -0.011 0.000 0.260 22 G HA3 -0.351 3.602 3.960 -0.011 0.000 0.260 22 G C -0.283 174.527 174.900 -0.149 0.000 0.977 22 G CA 0.465 45.511 45.100 -0.091 0.000 0.641 22 G HN 0.448 nan 8.290 nan 0.000 0.533 23 Y N 2.728 123.109 120.300 0.135 0.000 2.676 23 Y HA 0.505 5.048 4.550 -0.010 0.000 0.338 23 Y C 1.393 177.443 175.900 0.250 0.000 1.057 23 Y CA -0.283 57.872 58.100 0.091 0.000 1.314 23 Y CB 0.479 38.831 38.460 -0.181 0.000 1.164 23 Y HN 0.446 nan 8.280 nan 0.000 0.509 24 S N 2.036 117.861 115.700 0.208 0.000 2.525 24 S HA -0.092 4.372 4.470 -0.011 0.000 0.282 24 S C -0.037 174.761 174.600 0.331 0.000 1.324 24 S CA -0.731 57.604 58.200 0.226 0.000 1.025 24 S CB 0.573 63.864 63.200 0.152 0.000 0.820 24 S HN 0.578 nan 8.310 nan 0.000 0.514 25 L N 2.569 123.961 121.223 0.282 0.000 2.452 25 L HA 0.557 4.890 4.340 -0.011 0.000 0.267 25 L C 1.372 178.377 176.870 0.225 0.000 1.188 25 L CA 1.951 56.958 54.840 0.280 0.000 0.821 25 L CB 0.341 42.502 42.059 0.171 0.000 1.102 25 L HN 1.219 nan 8.230 nan 0.000 0.470 26 G N 2.175 111.107 108.800 0.220 0.000 2.784 26 G HA2 -0.303 3.651 3.960 -0.011 0.000 0.204 26 G HA3 -0.303 3.651 3.960 -0.011 0.000 0.204 26 G C 1.131 176.147 174.900 0.194 0.000 1.300 26 G CA 0.270 45.521 45.100 0.252 0.000 0.863 26 G HN 0.582 nan 8.290 nan 0.000 0.541 27 N N 0.514 119.309 118.700 0.159 0.000 2.084 27 N HA -0.097 4.636 4.740 -0.011 0.000 0.190 27 N C 1.977 177.355 175.510 -0.220 0.000 1.030 27 N CA 1.918 55.009 53.050 0.068 0.000 0.849 27 N CB -0.302 38.183 38.487 -0.003 0.000 1.012 27 N HN 0.690 nan 8.380 nan 0.000 0.423 28 W N 1.191 122.423 121.300 -0.113 0.000 2.388 28 W HA -0.037 4.617 4.660 -0.011 0.000 0.294 28 W C 2.366 178.737 176.519 -0.246 0.000 1.212 28 W CA 0.141 57.329 57.345 -0.263 0.000 1.271 28 W CB -0.624 28.705 29.460 -0.218 0.000 1.126 28 W HN -0.181 nan 8.180 nan 0.000 0.535 29 V N -0.698 119.230 119.914 0.023 0.000 2.379 29 V HA -0.292 3.821 4.120 -0.011 0.000 0.245 29 V C 2.159 178.049 176.094 -0.340 0.000 1.044 29 V CA 1.670 63.949 62.300 -0.034 0.000 1.036 29 V CB -0.988 30.881 31.823 0.077 0.000 0.664 29 V HN 0.403 nan 8.190 nan 0.000 0.453 30 c N 0.432 118.659 118.600 -0.623 0.000 2.413 30 c HA -0.142 4.422 4.570 -0.011 0.000 0.276 30 c C 3.087 176.811 174.090 -0.610 0.000 1.248 30 c CA 0.959 56.595 56.329 -1.156 0.000 1.742 30 c CB -1.208 40.895 42.510 -0.678 0.000 2.017 30 c HN 0.585 nan 8.230 nan 0.000 0.481 31 A N 0.595 123.236 122.820 -0.297 0.000 1.865 31 A HA 0.007 4.321 4.320 -0.011 0.000 0.217 31 A C 2.527 179.926 177.584 -0.308 0.000 1.191 31 A CA 2.661 54.539 52.037 -0.266 0.000 0.623 31 A CB -1.394 17.290 19.000 -0.528 0.000 0.826 31 A HN 0.908 nan 8.150 nan 0.000 0.444 32 A N -0.293 122.357 122.820 -0.282 0.000 1.908 32 A HA -0.194 4.119 4.320 -0.011 0.000 0.218 32 A C 2.053 179.387 177.584 -0.416 0.000 1.181 32 A CA 2.587 54.509 52.037 -0.191 0.000 0.627 32 A CB -0.504 18.501 19.000 0.009 0.000 0.818 32 A HN 0.509 nan 8.150 nan 0.000 0.445 33 K N -0.478 119.431 120.400 -0.819 0.000 2.000 33 K HA -0.181 4.132 4.320 -0.011 0.000 0.218 33 K C 1.330 177.375 176.600 -0.925 0.000 1.053 33 K CA 2.253 57.673 56.287 -1.445 0.000 0.946 33 K CB -0.745 30.639 32.500 -1.859 0.000 0.723 33 K HN 0.365 nan 8.250 nan 0.000 0.446 34 F N 1.024 120.736 119.950 -0.397 0.000 2.558 34 F HA 0.094 4.615 4.527 -0.009 0.000 0.298 34 F C 2.139 177.858 175.800 -0.135 0.000 1.119 34 F CA 0.595 58.466 58.000 -0.216 0.000 1.451 34 F CB -0.178 38.726 39.000 -0.160 0.000 1.091 34 F HN 0.128 nan 8.300 nan 0.000 0.563 35 E N -0.234 119.960 120.200 -0.010 0.000 2.076 35 E HA -0.067 4.276 4.350 -0.011 0.000 0.190 35 E C 2.036 178.641 176.600 0.009 0.000 0.979 35 E CA 1.658 58.080 56.400 0.038 0.000 0.807 35 E CB -0.237 29.493 29.700 0.050 0.000 0.761 35 E HN 0.408 nan 8.360 nan 0.000 0.454 36 S N -1.424 114.240 115.700 -0.060 0.000 2.744 36 S HA 0.092 4.555 4.470 -0.011 0.000 0.265 36 S C 0.503 175.057 174.600 -0.078 0.000 1.065 36 S CA 0.185 58.365 58.200 -0.033 0.000 1.191 36 S CB 0.092 63.300 63.200 0.013 0.000 1.150 36 S HN 0.266 nan 8.310 nan 0.000 0.646 37 N N 0.759 119.321 118.700 -0.231 0.000 2.780 37 N HA -0.200 4.533 4.740 -0.011 0.000 0.248 37 N C -0.822 174.562 175.510 -0.210 0.000 1.102 37 N CA 0.668 53.507 53.050 -0.351 0.000 0.697 37 N CB -1.290 37.116 38.487 -0.136 0.000 1.028 37 N HN 0.462 nan 8.380 nan 0.000 0.554 38 F N -2.759 117.172 119.950 -0.032 0.000 3.034 38 F HA -0.244 4.276 4.527 -0.011 0.000 0.286 38 F C 0.593 176.462 175.800 0.116 0.000 0.804 38 F CA 1.061 59.071 58.000 0.018 0.000 1.161 38 F CB -2.242 36.793 39.000 0.057 0.000 1.317 38 F HN 0.386 nan 8.300 nan 0.000 0.453 39 N N 0.658 119.487 118.700 0.215 0.000 2.444 39 N HA 0.331 5.064 4.740 -0.011 0.000 0.262 39 N C 1.068 176.671 175.510 0.155 0.000 0.974 39 N CA 0.396 53.553 53.050 0.178 0.000 0.933 39 N CB 1.269 39.823 38.487 0.111 0.000 1.137 39 N HN 0.169 nan 8.380 nan 0.000 0.498 40 T N 0.866 115.537 114.554 0.195 0.000 2.977 40 T HA -0.141 4.203 4.350 -0.011 0.000 0.271 40 T C 0.908 175.683 174.700 0.124 0.000 1.105 40 T CA 1.268 63.467 62.100 0.166 0.000 1.116 40 T CB -0.114 68.862 68.868 0.180 0.000 0.878 40 T HN 0.621 nan 8.240 nan 0.000 0.509 41 Q N 0.539 120.402 119.800 0.105 0.000 2.319 41 Q HA 0.477 4.810 4.340 -0.011 0.000 0.202 41 Q C 0.932 176.982 176.000 0.084 0.000 0.896 41 Q CA -0.117 55.742 55.803 0.094 0.000 0.942 41 Q CB 0.284 29.066 28.738 0.073 0.000 1.083 41 Q HN 0.686 nan 8.270 nan 0.000 0.510 42 A N 1.928 124.791 122.820 0.072 0.000 2.540 42 A HA 0.231 4.544 4.320 -0.011 0.000 0.239 42 A C 0.389 177.978 177.584 0.009 0.000 1.061 42 A CA 0.346 52.407 52.037 0.039 0.000 0.758 42 A CB 0.047 19.067 19.000 0.035 0.000 0.991 42 A HN 0.226 nan 8.150 nan 0.000 0.502 43 T N 0.696 115.221 114.554 -0.048 0.000 2.876 43 T HA 0.680 5.024 4.350 -0.011 0.000 0.289 43 T C -0.817 173.784 174.700 -0.164 0.000 1.014 43 T CA -1.065 60.922 62.100 -0.187 0.000 0.986 43 T CB 1.476 70.198 68.868 -0.244 0.000 1.021 43 T HN 0.561 nan 8.240 nan 0.000 0.458 44 N N 1.245 119.819 118.700 -0.210 0.000 2.371 44 N HA 0.347 5.081 4.740 -0.011 0.000 0.291 44 N C -1.250 174.179 175.510 -0.136 0.000 1.053 44 N CA -0.744 52.232 53.050 -0.123 0.000 0.870 44 N CB 2.880 41.333 38.487 -0.056 0.000 1.503 44 N HN 0.576 nan 8.380 nan 0.000 0.485 45 R N 1.792 122.234 120.500 -0.095 0.000 2.220 45 R HA 0.218 4.551 4.340 -0.011 0.000 0.340 45 R C -0.250 176.026 176.300 -0.040 0.000 1.076 45 R CA -0.220 55.836 56.100 -0.072 0.000 0.920 45 R CB -0.322 29.948 30.300 -0.051 0.000 1.062 45 R HN 0.530 nan 8.270 nan 0.000 0.469 46 N N 0.758 119.440 118.700 -0.030 0.000 2.340 46 N HA -0.074 4.660 4.740 -0.011 0.000 0.236 46 N C 0.863 176.365 175.510 -0.013 0.000 1.296 46 N CA 0.317 53.361 53.050 -0.010 0.000 0.896 46 N CB 0.569 39.056 38.487 0.000 0.000 1.127 46 N HN 0.565 nan 8.380 nan 0.000 0.442 47 T N -0.334 114.217 114.554 -0.005 0.000 2.951 47 T HA -0.127 4.216 4.350 -0.011 0.000 0.268 47 T C 1.017 175.708 174.700 -0.015 0.000 1.073 47 T CA 1.329 63.425 62.100 -0.007 0.000 1.134 47 T CB -0.432 68.437 68.868 0.001 0.000 0.884 47 T HN 0.680 nan 8.240 nan 0.000 0.479 48 D N -0.253 120.134 120.400 -0.021 0.000 2.378 48 D HA 0.183 4.817 4.640 -0.011 0.000 0.227 48 D C 1.587 177.855 176.300 -0.054 0.000 1.012 48 D CA 1.000 54.977 54.000 -0.039 0.000 0.905 48 D CB -0.803 39.963 40.800 -0.056 0.000 0.895 48 D HN 0.584 nan 8.370 nan 0.000 0.532 49 G N 0.022 108.796 108.800 -0.044 0.000 2.317 49 G HA2 -0.316 3.638 3.960 -0.011 0.000 0.227 49 G HA3 -0.316 3.638 3.960 -0.011 0.000 0.227 49 G C 0.576 175.448 174.900 -0.046 0.000 1.042 49 G CA 0.427 45.501 45.100 -0.043 0.000 0.623 49 G HN 0.887 nan 8.290 nan 0.000 0.509 50 S N 0.156 115.819 115.700 -0.061 0.000 2.606 50 S HA 0.597 5.060 4.470 -0.011 0.000 0.257 50 S C 0.078 174.665 174.600 -0.022 0.000 1.327 50 S CA 1.117 59.288 58.200 -0.048 0.000 0.984 50 S CB 1.510 64.645 63.200 -0.107 0.000 0.941 50 S HN 0.958 nan 8.310 nan 0.000 0.576 51 T N 1.274 115.837 114.554 0.015 0.000 2.893 51 T HA 0.480 4.823 4.350 -0.011 0.000 0.293 51 T C -1.584 173.035 174.700 -0.134 0.000 1.027 51 T CA -0.745 61.290 62.100 -0.107 0.000 0.988 51 T CB 1.426 70.170 68.868 -0.207 0.000 1.043 51 T HN 0.624 nan 8.240 nan 0.000 0.461 52 D N 1.465 121.730 120.400 -0.225 0.000 2.177 52 D HA 0.410 5.044 4.640 -0.011 0.000 0.247 52 D C -0.945 175.164 176.300 -0.317 0.000 1.063 52 D CA -0.060 53.873 54.000 -0.112 0.000 0.867 52 D CB 1.092 41.893 40.800 0.001 0.000 1.168 52 D HN 0.427 nan 8.370 nan 0.000 0.445 53 Y N 0.350 120.703 120.300 0.089 0.000 2.376 53 Y HA 0.515 5.057 4.550 -0.012 0.000 0.340 53 Y C 1.082 177.030 175.900 0.081 0.000 0.965 53 Y CA -0.301 57.845 58.100 0.076 0.000 1.078 53 Y CB 2.126 40.628 38.460 0.070 0.000 1.193 53 Y HN 0.659 nan 8.280 nan 0.000 0.452 54 G N 1.824 110.746 108.800 0.203 0.000 2.698 54 G HA2 -0.277 3.676 3.960 -0.011 0.000 0.225 54 G HA3 -0.277 3.676 3.960 -0.011 0.000 0.225 54 G C 0.445 175.413 174.900 0.114 0.000 1.345 54 G CA -0.200 44.991 45.100 0.151 0.000 0.871 54 G HN 0.747 nan 8.290 nan 0.000 0.540 55 I N -0.133 120.492 120.570 0.091 0.000 2.236 55 I HA -0.076 4.088 4.170 -0.011 0.000 0.249 55 I C 2.049 178.186 176.117 0.033 0.000 1.102 55 I CA 2.138 63.472 61.300 0.057 0.000 1.365 55 I CB -0.133 37.873 38.000 0.010 0.000 1.051 55 I HN 0.406 nan 8.210 nan 0.000 0.420 56 L N 0.615 121.880 121.223 0.071 0.000 2.872 56 L HA 0.210 4.544 4.340 -0.011 0.000 0.245 56 L C 0.117 177.181 176.870 0.323 0.000 1.211 56 L CA -0.222 54.692 54.840 0.123 0.000 1.013 56 L CB -0.069 42.062 42.059 0.121 0.000 1.326 56 L HN 0.164 nan 8.230 nan 0.000 0.525 57 Q N 1.090 121.008 119.800 0.197 0.000 2.406 57 Q HA -0.197 4.136 4.340 -0.011 0.000 0.339 57 Q C -0.072 176.069 176.000 0.236 0.000 1.337 57 Q CA 1.052 56.971 55.803 0.193 0.000 0.985 57 Q CB -1.595 27.243 28.738 0.167 0.000 1.216 57 Q HN 0.534 nan 8.270 nan 0.000 0.415 58 I N 1.143 121.864 120.570 0.251 0.000 2.471 58 I HA 0.045 4.208 4.170 -0.011 0.000 0.286 58 I C 1.285 177.592 176.117 0.316 0.000 1.079 58 I CA -0.026 61.418 61.300 0.240 0.000 1.398 58 I CB 0.540 38.661 38.000 0.202 0.000 1.403 58 I HN 0.151 nan 8.210 nan 0.000 0.530 59 N N 4.273 123.183 118.700 0.349 0.000 2.488 59 N HA -0.008 4.726 4.740 -0.011 0.000 0.274 59 N C 0.908 176.614 175.510 0.327 0.000 1.111 59 N CA -0.092 53.165 53.050 0.346 0.000 0.974 59 N CB 1.242 39.965 38.487 0.393 0.000 1.089 59 N HN 0.690 nan 8.380 nan 0.000 0.465 60 S N 2.997 118.836 115.700 0.232 0.000 2.660 60 S HA -0.051 4.412 4.470 -0.011 0.000 0.228 60 S C 1.495 176.051 174.600 -0.073 0.000 0.966 60 S CA 0.136 58.413 58.200 0.128 0.000 0.940 60 S CB 0.073 63.392 63.200 0.199 0.000 0.773 60 S HN 0.676 nan 8.310 nan 0.000 0.535 61 R N 0.452 120.746 120.500 -0.343 0.000 2.112 61 R HA 0.214 4.547 4.340 -0.011 0.000 0.216 61 R C 1.464 177.293 176.300 -0.785 0.000 1.080 61 R CA 1.293 56.966 56.100 -0.712 0.000 0.996 61 R CB -0.297 29.246 30.300 -1.262 0.000 0.902 61 R HN 0.601 nan 8.270 nan 0.000 0.449 62 W N -2.093 119.037 121.300 -0.283 0.000 2.866 62 W HA 0.203 4.856 4.660 -0.012 0.000 0.258 62 W C 0.961 177.041 176.519 -0.732 0.000 1.183 62 W CA -0.315 56.628 57.345 -0.670 0.000 1.451 62 W CB -0.413 28.327 29.460 -1.199 0.000 0.959 62 W HN 0.085 nan 8.180 nan 0.000 0.622 63 W N 0.611 122.037 121.300 0.210 0.000 2.842 63 W HA 0.139 4.793 4.660 -0.011 0.000 0.267 63 W C 0.859 177.415 176.519 0.062 0.000 1.219 63 W CA 0.346 57.770 57.345 0.131 0.000 1.458 63 W CB 0.004 29.542 29.460 0.130 0.000 1.006 63 W HN -0.327 nan 8.180 nan 0.000 0.603 64 c N -1.223 117.495 118.600 0.197 0.000 3.080 64 c HA 0.536 5.100 4.570 -0.011 0.000 0.307 64 c C -0.464 173.625 174.090 -0.001 0.000 1.311 64 c CA -1.250 55.127 56.329 0.081 0.000 1.533 64 c CB 0.982 43.522 42.510 0.050 0.000 1.970 64 c HN 0.241 nan 8.230 nan 0.000 0.467 65 N N 1.184 119.864 118.700 -0.033 0.000 2.426 65 N HA 0.294 5.028 4.740 -0.011 0.000 0.257 65 N C -0.315 175.141 175.510 -0.090 0.000 1.002 65 N CA -0.025 52.993 53.050 -0.053 0.000 0.942 65 N CB 0.891 39.354 38.487 -0.040 0.000 1.112 65 N HN 0.903 nan 8.380 nan 0.000 0.499 66 D N 2.729 123.080 120.400 -0.082 0.000 2.431 66 D HA 0.151 4.784 4.640 -0.011 0.000 0.213 66 D C 1.203 177.481 176.300 -0.036 0.000 1.130 66 D CA 0.088 54.034 54.000 -0.091 0.000 0.834 66 D CB -0.002 40.757 40.800 -0.069 0.000 0.985 66 D HN 0.754 nan 8.370 nan 0.000 0.504 67 G N 2.140 110.920 108.800 -0.033 0.000 2.228 67 G HA2 -0.419 3.534 3.960 -0.011 0.000 0.270 67 G HA3 -0.419 3.534 3.960 -0.011 0.000 0.270 67 G C 0.988 175.880 174.900 -0.013 0.000 0.976 67 G CA 0.674 45.761 45.100 -0.022 0.000 0.636 67 G HN 0.643 nan 8.290 nan 0.000 0.542 68 R N -0.641 119.857 120.500 -0.003 0.000 2.662 68 R HA 0.461 4.794 4.340 -0.011 0.000 0.396 68 R C -0.403 175.890 176.300 -0.013 0.000 1.096 68 R CA 0.240 56.340 56.100 -0.002 0.000 1.081 68 R CB 0.085 30.395 30.300 0.016 0.000 1.382 68 R HN 0.154 nan 8.270 nan 0.000 0.580 69 T N 2.697 117.233 114.554 -0.030 0.000 3.060 69 T HA 0.338 4.682 4.350 -0.011 0.000 0.367 69 T C -2.560 172.094 174.700 -0.076 0.000 1.229 69 T CA -1.489 60.575 62.100 -0.059 0.000 1.104 69 T CB 1.660 70.482 68.868 -0.077 0.000 1.083 69 T HN 0.038 nan 8.240 nan 0.000 0.524 70 P HA 0.309 nan 4.420 nan 0.000 0.268 70 P C 1.212 178.461 177.300 -0.084 0.000 1.205 70 P CA 0.784 63.845 63.100 -0.064 0.000 0.771 70 P CB 0.446 32.116 31.700 -0.050 0.000 0.858 71 G N 1.666 110.420 108.800 -0.077 0.000 2.245 71 G HA2 -0.305 3.649 3.960 -0.011 0.000 0.264 71 G HA3 -0.305 3.649 3.960 -0.011 0.000 0.264 71 G C 0.617 175.443 174.900 -0.123 0.000 0.985 71 G CA 0.346 45.393 45.100 -0.089 0.000 0.625 71 G HN 0.829 nan 8.290 nan 0.000 0.536 72 S N 0.148 115.759 115.700 -0.148 0.000 2.558 72 S HA 0.259 4.723 4.470 -0.011 0.000 0.291 72 S C 1.605 176.124 174.600 -0.135 0.000 1.306 72 S CA 0.713 58.803 58.200 -0.183 0.000 1.056 72 S CB 0.546 63.651 63.200 -0.158 0.000 0.836 72 S HN 0.433 nan 8.310 nan 0.000 0.504 73 R N 2.373 122.781 120.500 -0.152 0.000 2.300 73 R HA 0.052 4.386 4.340 -0.011 0.000 0.199 73 R C 0.497 176.746 176.300 -0.085 0.000 0.920 73 R CA 0.257 56.293 56.100 -0.107 0.000 1.046 73 R CB -0.529 29.707 30.300 -0.107 0.000 0.984 73 R HN 0.863 nan 8.270 nan 0.000 0.493 74 N N 1.513 120.170 118.700 -0.071 0.000 2.698 74 N HA -0.193 4.541 4.740 -0.011 0.000 0.258 74 N C 0.459 175.979 175.510 0.016 0.000 0.978 74 N CA 0.225 53.266 53.050 -0.014 0.000 0.777 74 N CB -1.091 37.389 38.487 -0.012 0.000 0.907 74 N HN 0.282 nan 8.380 nan 0.000 0.543 75 L N -1.480 119.743 121.223 0.001 0.000 2.201 75 L HA -0.141 4.192 4.340 -0.011 0.000 0.212 75 L C 2.010 178.996 176.870 0.194 0.000 1.105 75 L CA 1.101 55.977 54.840 0.061 0.000 0.775 75 L CB -0.207 41.816 42.059 -0.060 0.000 0.913 75 L HN 0.441 nan 8.230 nan 0.000 0.440 76 c N -0.311 118.451 118.600 0.269 0.000 2.576 76 c HA 0.080 4.644 4.570 -0.011 0.000 0.267 76 c C 1.198 175.353 174.090 0.109 0.000 1.364 76 c CA -0.440 56.011 56.329 0.204 0.000 1.723 76 c CB -2.182 40.457 42.510 0.215 0.000 1.778 76 c HN 0.634 nan 8.230 nan 0.000 0.572 77 N N 0.558 119.307 118.700 0.082 0.000 2.688 77 N HA -0.190 4.544 4.740 -0.011 0.000 0.258 77 N C -0.802 174.727 175.510 0.031 0.000 1.016 77 N CA 0.423 53.500 53.050 0.045 0.000 0.747 77 N CB -0.689 37.820 38.487 0.037 0.000 0.895 77 N HN 0.668 nan 8.380 nan 0.000 0.543 78 I N -0.141 120.447 120.570 0.029 0.000 2.841 78 I HA 0.401 4.565 4.170 -0.011 0.000 0.298 78 I C -2.391 173.718 176.117 -0.014 0.000 1.304 78 I CA -2.216 59.090 61.300 0.011 0.000 1.019 78 I CB 2.244 40.258 38.000 0.023 0.000 1.282 78 I HN -0.131 nan 8.210 nan 0.000 0.432 79 P HA 0.094 nan 4.420 nan 0.000 0.271 79 P C 0.650 177.883 177.300 -0.111 0.000 1.216 79 P CA -0.061 62.998 63.100 -0.069 0.000 0.771 79 P CB 0.895 32.559 31.700 -0.061 0.000 0.864 80 c N 2.144 120.621 118.600 -0.204 0.000 2.403 80 c HA -0.144 4.419 4.570 -0.011 0.000 0.282 80 c C 2.893 176.771 174.090 -0.355 0.000 1.297 80 c CA 1.872 57.979 56.329 -0.370 0.000 1.785 80 c CB -1.958 40.053 42.510 -0.833 0.000 1.963 80 c HN 0.709 nan 8.230 nan 0.000 0.507 81 S N 1.580 117.129 115.700 -0.253 0.000 2.447 81 S HA -0.036 4.428 4.470 -0.011 0.000 0.233 81 S C 1.883 176.456 174.600 -0.045 0.000 1.006 81 S CA 1.148 59.279 58.200 -0.115 0.000 0.957 81 S CB -0.442 62.719 63.200 -0.065 0.000 0.773 81 S HN 0.656 nan 8.310 nan 0.000 0.507 82 A N 1.631 124.423 122.820 -0.046 0.000 2.019 82 A HA 0.113 4.426 4.320 -0.011 0.000 0.219 82 A C 1.981 179.566 177.584 0.003 0.000 1.164 82 A CA 1.076 53.104 52.037 -0.015 0.000 0.644 82 A CB -0.638 18.353 19.000 -0.015 0.000 0.805 82 A HN 0.470 nan 8.150 nan 0.000 0.449 83 L N -0.568 120.658 121.223 0.004 0.000 2.456 83 L HA 0.008 4.341 4.340 -0.011 0.000 0.224 83 L C 1.951 178.869 176.870 0.080 0.000 1.148 83 L CA 1.130 55.996 54.840 0.044 0.000 0.825 83 L CB -0.781 41.322 42.059 0.074 0.000 0.937 83 L HN 0.399 nan 8.230 nan 0.000 0.450 84 L N -2.308 118.964 121.223 0.081 0.000 2.554 84 L HA 0.124 4.457 4.340 -0.011 0.000 0.225 84 L C 1.384 178.301 176.870 0.079 0.000 1.104 84 L CA -0.148 54.754 54.840 0.103 0.000 0.866 84 L CB -0.153 41.981 42.059 0.124 0.000 1.047 84 L HN 0.091 nan 8.230 nan 0.000 0.468 85 S N 0.411 116.146 115.700 0.059 0.000 2.550 85 S HA -0.097 4.367 4.470 -0.011 0.000 0.285 85 S C 1.554 176.195 174.600 0.068 0.000 1.326 85 S CA 0.353 58.583 58.200 0.051 0.000 1.037 85 S CB 0.812 64.034 63.200 0.035 0.000 0.838 85 S HN 0.428 nan 8.310 nan 0.000 0.519 86 S N 1.499 117.230 115.700 0.051 0.000 2.515 86 S HA -0.019 4.445 4.470 -0.011 0.000 0.231 86 S C 0.313 174.967 174.600 0.091 0.000 0.987 86 S CA 0.489 58.720 58.200 0.052 0.000 0.936 86 S CB -0.310 62.881 63.200 -0.016 0.000 0.766 86 S HN 0.790 nan 8.310 nan 0.000 0.528 87 D N 2.050 122.495 120.400 0.075 0.000 2.316 87 D HA 0.200 4.833 4.640 -0.011 0.000 0.245 87 D C 1.010 177.338 176.300 0.048 0.000 1.171 87 D CA -0.716 53.334 54.000 0.084 0.000 0.856 87 D CB 0.622 41.458 40.800 0.060 0.000 1.090 87 D HN 0.428 nan 8.370 nan 0.000 0.476 88 I N 0.910 121.489 120.570 0.016 0.000 3.550 88 I HA -0.006 4.157 4.170 -0.011 0.000 0.295 88 I C 1.045 176.959 176.117 -0.339 0.000 1.291 88 I CA -0.105 61.102 61.300 -0.155 0.000 1.298 88 I CB -0.357 37.489 38.000 -0.257 0.000 1.026 88 I HN 0.128 nan 8.210 nan 0.000 0.491 89 T N 1.912 116.304 114.554 -0.269 0.000 2.635 89 T HA -0.218 4.125 4.350 -0.011 0.000 0.267 89 T C 2.166 176.774 174.700 -0.154 0.000 1.040 89 T CA 2.151 64.104 62.100 -0.244 0.000 1.156 89 T CB -0.292 68.602 68.868 0.044 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.430 90 A N 1.051 123.823 122.820 -0.081 0.000 1.902 90 A HA -0.090 4.223 4.320 -0.011 0.000 0.217 90 A C 2.641 180.183 177.584 -0.070 0.000 1.181 90 A CA 1.990 53.995 52.037 -0.053 0.000 0.623 90 A CB -0.901 18.088 19.000 -0.019 0.000 0.818 90 A HN 0.429 nan 8.150 nan 0.000 0.443 91 S N -0.726 114.925 115.700 -0.082 0.000 2.382 91 S HA -0.109 4.355 4.470 -0.011 0.000 0.228 91 S C 1.883 176.402 174.600 -0.136 0.000 1.027 91 S CA 1.377 59.535 58.200 -0.069 0.000 0.991 91 S CB -0.316 62.850 63.200 -0.056 0.000 0.823 91 S HN 0.337 nan 8.310 nan 0.000 0.469 92 V N 2.511 122.278 119.914 -0.244 0.000 2.379 92 V HA -0.114 4.000 4.120 -0.011 0.000 0.245 92 V C 1.936 177.843 176.094 -0.311 0.000 1.044 92 V CA 1.487 63.583 62.300 -0.340 0.000 1.036 92 V CB -0.727 30.819 31.823 -0.463 0.000 0.664 92 V HN 0.398 nan 8.190 nan 0.000 0.453 93 N N -0.818 117.752 118.700 -0.217 0.000 2.244 93 N HA -0.158 4.576 4.740 -0.011 0.000 0.183 93 N C 1.753 177.184 175.510 -0.132 0.000 1.016 93 N CA 1.561 54.509 53.050 -0.170 0.000 0.866 93 N CB -0.825 37.608 38.487 -0.091 0.000 0.980 93 N HN 0.503 nan 8.380 nan 0.000 0.430 94 c N 0.499 119.042 118.600 -0.095 0.000 2.446 94 c HA 0.166 4.729 4.570 -0.011 0.000 0.277 94 c C 2.687 176.692 174.090 -0.141 0.000 1.275 94 c CA 0.899 57.185 56.329 -0.072 0.000 1.727 94 c CB -1.208 41.291 42.510 -0.018 0.000 2.010 94 c HN 0.477 nan 8.230 nan 0.000 0.486 95 A N 0.266 123.031 122.820 -0.091 0.000 1.933 95 A HA -0.193 4.120 4.320 -0.011 0.000 0.218 95 A C 2.181 179.777 177.584 0.020 0.000 1.175 95 A CA 1.784 53.864 52.037 0.072 0.000 0.628 95 A CB -0.580 18.465 19.000 0.075 0.000 0.814 95 A HN 0.748 nan 8.150 nan 0.000 0.444 96 K N -0.215 120.030 120.400 -0.257 0.000 2.103 96 K HA -0.160 4.154 4.320 -0.011 0.000 0.207 96 K C 2.043 178.689 176.600 0.076 0.000 1.048 96 K CA 1.672 57.768 56.287 -0.318 0.000 0.930 96 K CB -0.148 31.912 32.500 -0.733 0.000 0.716 96 K HN 0.437 nan 8.250 nan 0.000 0.444 97 K N 0.537 120.920 120.400 -0.029 0.000 2.062 97 K HA -0.034 4.279 4.320 -0.011 0.000 0.205 97 K C 2.139 178.661 176.600 -0.130 0.000 1.051 97 K CA 1.005 57.293 56.287 0.002 0.000 0.941 97 K CB -0.055 32.466 32.500 0.035 0.000 0.719 97 K HN 0.114 nan 8.250 nan 0.000 0.440 98 I N 1.257 121.570 120.570 -0.428 0.000 2.142 98 I HA -0.255 3.909 4.170 -0.011 0.000 0.240 98 I C 2.304 178.296 176.117 -0.208 0.000 1.078 98 I CA 1.113 62.004 61.300 -0.681 0.000 1.343 98 I CB -0.605 36.783 38.000 -1.019 0.000 1.046 98 I HN -0.062 nan 8.210 nan 0.000 0.405 99 V N -1.596 118.378 119.914 0.099 0.000 2.568 99 V HA -0.208 3.905 4.120 -0.011 0.000 0.253 99 V C 2.181 178.359 176.094 0.140 0.000 1.072 99 V CA 1.968 64.377 62.300 0.180 0.000 1.084 99 V CB -1.173 30.879 31.823 0.381 0.000 0.676 99 V HN 0.313 nan 8.190 nan 0.000 0.469 100 S N 0.190 115.979 115.700 0.149 0.000 2.561 100 S HA -0.078 4.385 4.470 -0.011 0.000 0.225 100 S C 1.489 176.134 174.600 0.076 0.000 0.977 100 S CA 1.060 59.325 58.200 0.108 0.000 0.926 100 S CB -0.428 62.851 63.200 0.132 0.000 0.769 100 S HN 0.704 nan 8.310 nan 0.000 0.533 101 D N 0.596 121.033 120.400 0.061 0.000 2.378 101 D HA 0.106 4.740 4.640 -0.011 0.000 0.227 101 D C 1.455 177.777 176.300 0.037 0.000 1.012 101 D CA 1.015 55.058 54.000 0.072 0.000 0.905 101 D CB -0.185 40.676 40.800 0.102 0.000 0.895 101 D HN 0.439 nan 8.370 nan 0.000 0.532 102 G N -0.045 108.774 108.800 0.032 0.000 2.491 102 G HA2 -0.275 3.679 3.960 -0.011 0.000 0.203 102 G HA3 -0.275 3.679 3.960 -0.011 0.000 0.203 102 G C 1.022 175.936 174.900 0.022 0.000 1.052 102 G CA 0.033 45.147 45.100 0.023 0.000 0.675 102 G HN 0.312 nan 8.290 nan 0.000 0.504 103 N N 1.501 120.203 118.700 0.003 0.000 2.268 103 N HA 0.453 5.187 4.740 -0.011 0.000 0.204 103 N C 1.448 176.973 175.510 0.025 0.000 1.124 103 N CA 1.553 54.611 53.050 0.013 0.000 0.838 103 N CB 0.582 39.061 38.487 -0.014 0.000 0.994 103 N HN 1.266 nan 8.380 nan 0.000 0.489 104 G N 1.315 110.133 108.800 0.032 0.000 2.596 104 G HA2 -0.386 3.567 3.960 -0.011 0.000 0.295 104 G HA3 -0.386 3.567 3.960 -0.011 0.000 0.295 104 G C 0.743 175.488 174.900 -0.259 0.000 1.240 104 G CA 0.314 45.422 45.100 0.012 0.000 0.985 104 G HN 0.239 nan 8.290 nan 0.000 0.555 105 M N 1.066 120.202 119.600 -0.773 0.000 2.618 105 M HA 0.064 4.538 4.480 -0.011 0.000 0.240 105 M C 2.071 178.202 176.300 -0.283 0.000 1.123 105 M CA 0.719 55.421 55.300 -0.997 0.000 1.060 105 M CB -0.380 30.630 32.600 -2.650 0.000 1.535 105 M HN 0.540 nan 8.290 nan 0.000 0.507 106 N N 0.931 119.640 118.700 0.015 0.000 2.443 106 N HA -0.076 4.658 4.740 -0.011 0.000 0.184 106 N C 1.639 177.232 175.510 0.139 0.000 1.037 106 N CA 0.902 54.129 53.050 0.294 0.000 0.896 106 N CB -0.053 38.575 38.487 0.236 0.000 0.959 106 N HN 0.323 nan 8.380 nan 0.000 0.442 107 A N 0.078 122.877 122.820 -0.035 0.000 2.125 107 A HA -0.111 4.202 4.320 -0.011 0.000 0.219 107 A C 0.034 177.467 177.584 -0.251 0.000 1.156 107 A CA 0.654 52.520 52.037 -0.285 0.000 0.671 107 A CB -0.129 18.451 19.000 -0.699 0.000 0.794 107 A HN 0.336 nan 8.150 nan 0.000 0.459 108 W N -0.278 121.007 121.300 -0.024 0.000 2.318 108 W HA 0.399 5.053 4.660 -0.011 0.000 0.315 108 W C 0.478 177.066 176.519 0.115 0.000 1.033 108 W CA -0.869 56.496 57.345 0.032 0.000 1.275 108 W CB 1.282 30.736 29.460 -0.010 0.000 1.250 108 W HN -0.070 nan 8.180 nan 0.000 0.421 109 V N 3.474 123.538 119.914 0.250 0.000 2.343 109 V HA -0.308 3.805 4.120 -0.011 0.000 0.247 109 V C 2.251 178.437 176.094 0.152 0.000 1.051 109 V CA 2.650 65.053 62.300 0.171 0.000 1.036 109 V CB -0.936 30.954 31.823 0.111 0.000 0.654 109 V HN 0.695 nan 8.190 nan 0.000 0.451 110 A N -1.019 121.903 122.820 0.169 0.000 1.969 110 A HA -0.256 4.058 4.320 -0.011 0.000 0.218 110 A C 1.920 179.574 177.584 0.116 0.000 1.169 110 A CA 1.653 53.754 52.037 0.105 0.000 0.635 110 A CB -0.832 18.248 19.000 0.134 0.000 0.810 110 A HN 0.732 nan 8.150 nan 0.000 0.445 111 W N 1.864 123.192 121.300 0.047 0.000 2.333 111 W HA -0.308 4.345 4.660 -0.012 0.000 0.316 111 W C 2.509 179.035 176.519 0.011 0.000 1.215 111 W CA 2.638 59.979 57.345 -0.006 0.000 1.278 111 W CB -0.156 29.255 29.460 -0.082 0.000 1.154 111 W HN 0.436 nan 8.180 nan 0.000 0.486 112 R N -0.242 120.310 120.500 0.086 0.000 2.148 112 R HA 0.014 4.348 4.340 -0.011 0.000 0.223 112 R C 1.651 177.822 176.300 -0.216 0.000 1.088 112 R CA 1.865 57.847 56.100 -0.196 0.000 0.985 112 R CB -1.222 29.135 30.300 0.095 0.000 0.880 112 R HN 0.291 nan 8.270 nan 0.000 0.451 113 N N 0.035 118.659 118.700 -0.125 0.000 2.416 113 N HA 0.032 4.765 4.740 -0.011 0.000 0.177 113 N C 1.220 176.609 175.510 -0.203 0.000 1.036 113 N CA 0.584 53.550 53.050 -0.140 0.000 0.901 113 N CB 0.235 38.666 38.487 -0.094 0.000 0.976 113 N HN 0.259 nan 8.380 nan 0.000 0.444 114 R N -1.487 118.861 120.500 -0.252 0.000 2.513 114 R HA 0.307 4.641 4.340 -0.011 0.000 0.245 114 R C 0.801 176.974 176.300 -0.212 0.000 0.908 114 R CA 0.058 55.972 56.100 -0.311 0.000 1.023 114 R CB 0.418 30.356 30.300 -0.603 0.000 1.338 114 R HN 0.188 nan 8.270 nan 0.000 0.575 115 c N 0.721 119.147 118.600 -0.289 0.000 2.617 115 c HA 0.196 4.760 4.570 -0.011 0.000 0.297 115 c C 0.928 174.711 174.090 -0.512 0.000 1.689 115 c CA -0.439 55.717 56.329 -0.288 0.000 2.073 115 c CB -0.202 42.114 42.510 -0.324 0.000 1.751 115 c HN 0.298 nan 8.230 nan 0.000 0.731 116 K N 1.216 120.941 120.400 -1.126 0.000 2.502 116 K HA 0.084 4.397 4.320 -0.011 0.000 0.268 116 K C 1.018 177.365 176.600 -0.422 0.000 1.025 116 K CA 1.282 56.885 56.287 -1.139 0.000 1.139 116 K CB -0.420 31.179 32.500 -1.502 0.000 0.810 116 K HN 0.885 nan 8.250 nan 0.000 0.483 117 G N 2.621 111.307 108.800 -0.191 0.000 2.179 117 G HA2 -0.308 3.646 3.960 -0.011 0.000 0.257 117 G HA3 -0.308 3.646 3.960 -0.011 0.000 0.257 117 G C 0.127 175.000 174.900 -0.045 0.000 1.010 117 G CA 0.820 45.873 45.100 -0.079 0.000 0.736 117 G HN 0.907 nan 8.290 nan 0.000 0.513 118 T N -3.205 111.339 114.554 -0.017 0.000 2.937 118 T HA 0.559 4.902 4.350 -0.011 0.000 0.283 118 T C -0.007 174.742 174.700 0.081 0.000 1.012 118 T CA 0.100 62.222 62.100 0.036 0.000 0.997 118 T CB 2.045 70.963 68.868 0.084 0.000 1.136 118 T HN 0.049 nan 8.240 nan 0.000 0.551 119 D N 1.265 121.711 120.400 0.075 0.000 2.600 119 D HA 0.118 4.752 4.640 -0.011 0.000 0.226 119 D C 1.669 178.052 176.300 0.139 0.000 1.119 119 D CA -0.277 53.768 54.000 0.076 0.000 1.051 119 D CB -0.507 40.306 40.800 0.022 0.000 1.106 119 D HN 0.535 nan 8.370 nan 0.000 0.491 120 V N 1.018 121.066 119.914 0.223 0.000 2.982 120 V HA -0.228 3.886 4.120 -0.011 0.000 0.265 120 V C 1.955 178.257 176.094 0.346 0.000 1.122 120 V CA 1.398 63.938 62.300 0.401 0.000 1.143 120 V CB -0.691 31.329 31.823 0.328 0.000 0.726 120 V HN 0.484 nan 8.190 nan 0.000 0.507 121 Q N 0.808 120.721 119.800 0.188 0.000 2.226 121 Q HA -0.182 4.152 4.340 -0.011 0.000 0.204 121 Q C 2.245 178.298 176.000 0.088 0.000 0.975 121 Q CA 1.877 57.759 55.803 0.132 0.000 0.866 121 Q CB -0.290 28.498 28.738 0.082 0.000 0.915 121 Q HN 0.775 nan 8.270 nan 0.000 0.440 122 A N -0.096 122.732 122.820 0.013 0.000 1.978 122 A HA -0.187 4.127 4.320 -0.011 0.000 0.220 122 A C 1.477 178.963 177.584 -0.163 0.000 1.170 122 A CA 1.155 53.116 52.037 -0.128 0.000 0.636 122 A CB -1.116 17.730 19.000 -0.256 0.000 0.810 122 A HN 0.630 nan 8.150 nan 0.000 0.448 123 W N 0.248 121.583 121.300 0.058 0.000 2.421 123 W HA -0.027 4.625 4.660 -0.013 0.000 0.270 123 W C 1.821 178.365 176.519 0.042 0.000 1.233 123 W CA 1.014 58.397 57.345 0.062 0.000 1.226 123 W CB -0.176 29.330 29.460 0.076 0.000 1.121 123 W HN 0.521 nan 8.180 nan 0.000 0.579 124 I N -2.472 118.227 120.570 0.215 0.000 4.018 124 I HA 0.313 4.477 4.170 -0.011 0.000 0.337 124 I C 2.180 178.339 176.117 0.070 0.000 1.327 124 I CA -0.216 61.159 61.300 0.126 0.000 1.100 124 I CB -0.467 37.602 38.000 0.115 0.000 1.025 124 I HN -0.206 nan 8.210 nan 0.000 0.396 125 R N 2.362 122.886 120.500 0.041 0.000 2.159 125 R HA -0.192 4.142 4.340 -0.011 0.000 0.252 125 R C 1.948 178.254 176.300 0.010 0.000 1.144 125 R CA 2.453 58.561 56.100 0.013 0.000 0.961 125 R CB -0.563 29.725 30.300 -0.020 0.000 0.877 125 R HN 0.570 nan 8.270 nan 0.000 0.444 126 G N -1.808 106.997 108.800 0.009 0.000 3.233 126 G HA2 0.107 4.061 3.960 -0.011 0.000 0.234 126 G HA3 0.107 4.061 3.960 -0.011 0.000 0.234 126 G C -0.200 174.707 174.900 0.011 0.000 1.137 126 G CA -0.239 44.865 45.100 0.007 0.000 0.763 126 G HN 0.279 nan 8.290 nan 0.000 0.549 127 c N 1.075 119.686 118.600 0.017 0.000 2.601 127 c HA 0.426 4.990 4.570 -0.011 0.000 0.409 127 c C 0.833 174.932 174.090 0.014 0.000 1.293 127 c CA -1.073 55.266 56.329 0.016 0.000 2.101 127 c CB 0.251 42.773 42.510 0.020 0.000 2.639 127 c HN 0.340 nan 8.230 nan 0.000 0.592 128 R N 2.159 122.666 120.500 0.011 0.000 2.248 128 R HA 0.449 4.783 4.340 -0.011 0.000 0.337 128 R C -0.607 175.699 176.300 0.010 0.000 1.085 128 R CA -0.314 55.792 56.100 0.010 0.000 0.934 128 R CB 0.171 30.476 30.300 0.007 0.000 1.034 128 R HN 0.456 nan 8.270 nan 0.000 0.465 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502