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 1qtk_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 0.000 176.600 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 1 K CB 0.000 32.393 32.500 -0.178 0.000 1.064 2 V N 5.178 125.077 119.914 -0.025 0.000 2.318 2 V HA 0.395 4.507 4.120 -0.012 0.000 0.271 2 V C -0.356 175.764 176.094 0.043 0.000 1.030 2 V CA -0.521 61.827 62.300 0.081 0.000 0.844 2 V CB 0.142 32.015 31.823 0.083 0.000 1.015 2 V HN 0.549 nan 8.190 nan 0.000 0.460 3 F N 2.730 122.709 119.950 0.048 0.000 2.418 3 F HA 0.543 5.072 4.527 0.003 0.000 0.341 3 F C 1.338 177.094 175.800 -0.074 0.000 1.120 3 F CA 0.520 58.487 58.000 -0.055 0.000 1.232 3 F CB 0.823 39.723 39.000 -0.166 0.000 1.175 3 F HN 0.535 nan 8.300 nan 0.000 0.569 4 G N 1.975 110.820 108.800 0.074 0.000 2.537 4 G HA2 0.206 4.159 3.960 -0.012 0.000 0.273 4 G HA3 0.206 4.159 3.960 -0.012 0.000 0.273 4 G C 0.773 175.556 174.900 -0.194 0.000 1.189 4 G CA -0.576 44.530 45.100 0.011 0.000 0.881 4 G HN 0.770 nan 8.290 nan 0.000 0.535 5 R N -0.311 120.089 120.500 -0.167 0.000 2.082 5 R HA -0.131 4.202 4.340 -0.012 0.000 0.234 5 R C 2.426 178.632 176.300 -0.158 0.000 1.136 5 R CA 2.261 58.212 56.100 -0.249 0.000 0.935 5 R CB -0.692 29.679 30.300 0.118 0.000 0.842 5 R HN 0.538 nan 8.270 nan 0.000 0.430 6 c N 0.524 119.099 118.600 -0.041 0.000 2.450 6 c HA -0.007 4.556 4.570 -0.012 0.000 0.279 6 c C 2.498 176.578 174.090 -0.017 0.000 1.335 6 c CA 0.561 56.882 56.329 -0.013 0.000 1.749 6 c CB -0.767 41.751 42.510 0.012 0.000 1.963 6 c HN 0.656 nan 8.230 nan 0.000 0.501 7 E N 0.736 120.938 120.200 0.003 0.000 2.070 7 E HA -0.273 4.070 4.350 -0.012 0.000 0.197 7 E C 2.034 178.673 176.600 0.066 0.000 1.004 7 E CA 1.375 57.820 56.400 0.075 0.000 0.805 7 E CB -0.202 29.585 29.700 0.145 0.000 0.744 7 E HN 0.513 nan 8.360 nan 0.000 0.451 8 L N 0.737 121.915 121.223 -0.076 0.000 2.056 8 L HA -0.063 4.270 4.340 -0.012 0.000 0.207 8 L C 2.249 178.958 176.870 -0.267 0.000 1.078 8 L CA 2.104 56.712 54.840 -0.387 0.000 0.749 8 L CB -0.757 40.906 42.059 -0.661 0.000 0.901 8 L HN 0.182 nan 8.230 nan 0.000 0.433 9 A N -0.130 122.589 122.820 -0.167 0.000 1.873 9 A HA -0.228 4.085 4.320 -0.012 0.000 0.218 9 A C 2.492 180.045 177.584 -0.052 0.000 1.193 9 A CA 2.404 54.395 52.037 -0.077 0.000 0.629 9 A CB -1.409 17.582 19.000 -0.015 0.000 0.826 9 A HN 0.599 nan 8.150 nan 0.000 0.447 10 A N -0.348 122.454 122.820 -0.030 0.000 1.883 10 A HA 0.093 4.406 4.320 -0.012 0.000 0.217 10 A C 2.542 180.123 177.584 -0.006 0.000 1.186 10 A CA 2.494 54.526 52.037 -0.008 0.000 0.624 10 A CB -1.137 17.871 19.000 0.012 0.000 0.822 10 A HN 1.212 nan 8.150 nan 0.000 0.444 11 A N -0.809 122.007 122.820 -0.007 0.000 1.933 11 A HA -0.126 4.187 4.320 -0.012 0.000 0.218 11 A C 2.271 179.884 177.584 0.048 0.000 1.175 11 A CA 1.854 53.917 52.037 0.042 0.000 0.628 11 A CB -0.522 18.473 19.000 -0.009 0.000 0.814 11 A HN 0.547 nan 8.150 nan 0.000 0.444 12 M N -1.105 118.432 119.600 -0.104 0.000 2.132 12 M HA -0.135 4.338 4.480 -0.012 0.000 0.263 12 M C 2.296 178.531 176.300 -0.107 0.000 1.065 12 M CA 1.680 56.884 55.300 -0.160 0.000 1.122 12 M CB -0.276 32.192 32.600 -0.220 0.000 1.365 12 M HN 0.390 nan 8.290 nan 0.000 0.411 13 K N 0.357 120.719 120.400 -0.062 0.000 2.009 13 K HA -0.220 4.093 4.320 -0.012 0.000 0.210 13 K C 2.111 178.681 176.600 -0.051 0.000 1.049 13 K CA 1.597 57.859 56.287 -0.042 0.000 0.929 13 K CB -0.206 32.284 32.500 -0.016 0.000 0.714 13 K HN 0.188 nan 8.250 nan 0.000 0.440 14 R N -0.043 120.426 120.500 -0.052 0.000 2.139 14 R HA -0.178 4.155 4.340 -0.012 0.000 0.243 14 R C 1.192 177.370 176.300 -0.202 0.000 1.145 14 R CA 1.874 57.901 56.100 -0.122 0.000 0.976 14 R CB -0.177 30.040 30.300 -0.139 0.000 0.866 14 R HN 0.363 nan 8.270 nan 0.000 0.449 15 H N -1.836 117.154 119.070 -0.133 0.000 2.524 15 H HA 0.224 4.772 4.556 -0.014 0.000 0.280 15 H C 0.832 176.040 175.328 -0.200 0.000 1.018 15 H CA 0.706 56.656 56.048 -0.165 0.000 1.165 15 H CB 0.997 30.638 29.762 -0.202 0.000 1.411 15 H HN 0.551 nan 8.280 nan 0.000 0.569 16 G N 0.091 108.839 108.800 -0.086 0.000 2.141 16 G HA2 -0.263 3.690 3.960 -0.012 0.000 0.231 16 G HA3 -0.263 3.690 3.960 -0.012 0.000 0.231 16 G C 0.900 175.727 174.900 -0.122 0.000 0.984 16 G CA 0.290 45.344 45.100 -0.077 0.000 0.660 16 G HN 0.263 nan 8.290 nan 0.000 0.525 17 L N 1.204 122.268 121.223 -0.264 0.000 2.341 17 L HA 0.281 4.614 4.340 -0.012 0.000 0.214 17 L C 1.257 178.044 176.870 -0.138 0.000 1.115 17 L CA 0.829 55.377 54.840 -0.486 0.000 0.820 17 L CB -0.578 40.906 42.059 -0.958 0.000 0.944 17 L HN 0.372 nan 8.230 nan 0.000 0.452 18 D N 0.629 121.023 120.400 -0.009 0.000 2.412 18 D HA -0.069 4.564 4.640 -0.012 0.000 0.257 18 D C 0.727 177.134 176.300 0.179 0.000 1.217 18 D CA 0.446 54.521 54.000 0.124 0.000 0.897 18 D CB 0.124 40.973 40.800 0.082 0.000 1.132 18 D HN 0.107 nan 8.370 nan 0.000 0.493 19 N N 2.297 121.155 118.700 0.265 0.000 2.741 19 N HA -0.308 4.425 4.740 -0.012 0.000 0.251 19 N C -0.777 174.882 175.510 0.248 0.000 1.112 19 N CA 0.383 53.567 53.050 0.224 0.000 0.750 19 N CB -1.802 36.754 38.487 0.116 0.000 1.119 19 N HN 0.551 nan 8.380 nan 0.000 0.561 20 Y N 2.183 122.626 120.300 0.239 0.000 2.544 20 Y HA 0.025 4.569 4.550 -0.011 0.000 0.330 20 Y C 1.326 177.418 175.900 0.320 0.000 1.136 20 Y CA 0.443 58.660 58.100 0.195 0.000 1.417 20 Y CB 0.439 38.936 38.460 0.061 0.000 1.229 20 Y HN 0.047 nan 8.280 nan 0.000 0.532 21 R N 3.938 124.289 120.500 -0.249 0.000 3.641 21 R HA -0.212 4.121 4.340 -0.012 0.000 0.286 21 R C 0.975 177.259 176.300 -0.027 0.000 1.153 21 R CA 0.992 57.030 56.100 -0.102 0.000 0.775 21 R CB -2.155 28.200 30.300 0.092 0.000 1.215 21 R HN 1.413 nan 8.270 nan 0.000 0.474 22 G N -1.300 107.481 108.800 -0.032 0.000 2.148 22 G HA2 -0.372 3.581 3.960 -0.012 0.000 0.254 22 G HA3 -0.372 3.581 3.960 -0.012 0.000 0.254 22 G C -0.210 174.591 174.900 -0.165 0.000 0.981 22 G CA 0.562 45.597 45.100 -0.109 0.000 0.670 22 G HN 0.413 nan 8.290 nan 0.000 0.528 23 Y N 2.138 122.513 120.300 0.125 0.000 2.404 23 Y HA 0.513 5.056 4.550 -0.012 0.000 0.344 23 Y C 1.244 177.263 175.900 0.199 0.000 0.970 23 Y CA -0.198 57.936 58.100 0.057 0.000 1.180 23 Y CB 1.118 39.440 38.460 -0.230 0.000 1.138 23 Y HN 0.377 nan 8.280 nan 0.000 0.510 24 S N 2.581 118.421 115.700 0.234 0.000 2.576 24 S HA -0.030 4.433 4.470 -0.012 0.000 0.272 24 S C 1.182 175.971 174.600 0.315 0.000 1.352 24 S CA -0.748 57.593 58.200 0.235 0.000 1.021 24 S CB 0.748 64.044 63.200 0.160 0.000 0.887 24 S HN 0.757 nan 8.310 nan 0.000 0.542 25 L N 2.828 124.229 121.223 0.297 0.000 2.089 25 L HA 0.029 4.362 4.340 -0.012 0.000 0.213 25 L C 2.371 179.401 176.870 0.267 0.000 1.079 25 L CA 2.453 57.479 54.840 0.309 0.000 0.758 25 L CB -1.557 40.608 42.059 0.178 0.000 0.891 25 L HN 1.014 nan 8.230 nan 0.000 0.433 26 G N -1.442 107.496 108.800 0.229 0.000 2.534 26 G HA2 -0.222 3.731 3.960 -0.012 0.000 0.217 26 G HA3 -0.222 3.731 3.960 -0.012 0.000 0.217 26 G C 1.443 176.459 174.900 0.194 0.000 1.128 26 G CA 0.474 45.725 45.100 0.252 0.000 0.784 26 G HN 0.456 nan 8.290 nan 0.000 0.542 27 N N 0.220 118.998 118.700 0.131 0.000 2.142 27 N HA -0.099 4.634 4.740 -0.012 0.000 0.186 27 N C 1.910 177.277 175.510 -0.238 0.000 1.023 27 N CA 0.977 54.048 53.050 0.034 0.000 0.852 27 N CB -0.224 38.215 38.487 -0.079 0.000 0.998 27 N HN 0.571 nan 8.380 nan 0.000 0.424 28 W N 1.202 122.433 121.300 -0.116 0.000 2.381 28 W HA -0.049 4.604 4.660 -0.012 0.000 0.301 28 W C 2.342 178.713 176.519 -0.246 0.000 1.205 28 W CA 0.101 57.285 57.345 -0.269 0.000 1.285 28 W CB -0.687 28.627 29.460 -0.244 0.000 1.133 28 W HN -0.193 nan 8.180 nan 0.000 0.521 29 V N -0.402 119.541 119.914 0.048 0.000 2.307 29 V HA -0.323 3.790 4.120 -0.012 0.000 0.245 29 V C 2.200 178.121 176.094 -0.289 0.000 1.045 29 V CA 1.709 63.985 62.300 -0.040 0.000 1.024 29 V CB -1.248 30.609 31.823 0.057 0.000 0.651 29 V HN 0.426 nan 8.190 nan 0.000 0.449 30 c N 0.548 118.822 118.600 -0.544 0.000 2.413 30 c HA -0.168 4.395 4.570 -0.012 0.000 0.276 30 c C 3.092 176.895 174.090 -0.478 0.000 1.248 30 c CA 1.070 56.807 56.329 -0.986 0.000 1.742 30 c CB -1.221 40.920 42.510 -0.614 0.000 2.017 30 c HN 0.585 nan 8.230 nan 0.000 0.481 31 A N 0.308 123.006 122.820 -0.203 0.000 1.877 31 A HA 0.100 4.413 4.320 -0.012 0.000 0.216 31 A C 2.498 179.965 177.584 -0.194 0.000 1.186 31 A CA 2.347 54.300 52.037 -0.140 0.000 0.620 31 A CB -1.237 17.550 19.000 -0.355 0.000 0.822 31 A HN 0.864 nan 8.150 nan 0.000 0.443 32 A N -0.035 122.667 122.820 -0.197 0.000 1.877 32 A HA -0.184 4.129 4.320 -0.012 0.000 0.216 32 A C 2.070 179.531 177.584 -0.206 0.000 1.186 32 A CA 2.506 54.486 52.037 -0.095 0.000 0.620 32 A CB -0.500 18.521 19.000 0.034 0.000 0.822 32 A HN 0.467 nan 8.150 nan 0.000 0.443 33 K N -0.595 119.516 120.400 -0.482 0.000 2.034 33 K HA -0.165 4.148 4.320 -0.012 0.000 0.214 33 K C 1.305 177.424 176.600 -0.803 0.000 1.051 33 K CA 2.135 57.698 56.287 -1.207 0.000 0.931 33 K CB -0.682 30.807 32.500 -1.685 0.000 0.715 33 K HN 0.381 nan 8.250 nan 0.000 0.446 34 F N 0.927 120.674 119.950 -0.338 0.000 2.664 34 F HA 0.139 4.660 4.527 -0.010 0.000 0.296 34 F C 2.072 177.806 175.800 -0.110 0.000 1.125 34 F CA 0.475 58.358 58.000 -0.195 0.000 1.444 34 F CB -0.024 38.888 39.000 -0.147 0.000 1.114 34 F HN 0.091 nan 8.300 nan 0.000 0.576 35 E N -0.331 119.896 120.200 0.046 0.000 2.076 35 E HA -0.072 4.271 4.350 -0.012 0.000 0.190 35 E C 1.938 178.560 176.600 0.036 0.000 0.979 35 E CA 1.606 58.048 56.400 0.071 0.000 0.807 35 E CB -0.215 29.529 29.700 0.073 0.000 0.761 35 E HN 0.377 nan 8.360 nan 0.000 0.454 36 S N -1.111 114.576 115.700 -0.021 0.000 2.817 36 S HA 0.068 4.531 4.470 -0.012 0.000 0.262 36 S C 0.421 174.994 174.600 -0.045 0.000 1.051 36 S CA 0.098 58.296 58.200 -0.003 0.000 1.185 36 S CB -0.240 62.984 63.200 0.040 0.000 1.152 36 S HN 0.275 nan 8.310 nan 0.000 0.653 37 N N 0.936 119.527 118.700 -0.183 0.000 2.721 37 N HA -0.218 4.515 4.740 -0.012 0.000 0.249 37 N C -0.801 174.592 175.510 -0.195 0.000 1.072 37 N CA 0.762 53.612 53.050 -0.333 0.000 0.710 37 N CB -1.055 37.341 38.487 -0.153 0.000 0.993 37 N HN 0.514 nan 8.380 nan 0.000 0.547 38 F N -2.862 117.070 119.950 -0.030 0.000 2.988 38 F HA -0.224 4.296 4.527 -0.013 0.000 0.287 38 F C 0.558 176.421 175.800 0.106 0.000 0.781 38 F CA 0.806 58.820 58.000 0.022 0.000 1.221 38 F CB -2.280 36.757 39.000 0.062 0.000 1.392 38 F HN 0.331 nan 8.300 nan 0.000 0.425 39 N N 0.895 119.725 118.700 0.217 0.000 2.457 39 N HA 0.287 5.019 4.740 -0.012 0.000 0.250 39 N C 1.180 176.785 175.510 0.158 0.000 0.982 39 N CA 0.586 53.740 53.050 0.173 0.000 0.941 39 N CB 1.167 39.715 38.487 0.102 0.000 1.120 39 N HN 0.207 nan 8.380 nan 0.000 0.505 40 T N 0.723 115.390 114.554 0.188 0.000 2.977 40 T HA -0.144 4.199 4.350 -0.012 0.000 0.271 40 T C 0.945 175.717 174.700 0.119 0.000 1.105 40 T CA 1.259 63.454 62.100 0.160 0.000 1.116 40 T CB -0.073 68.903 68.868 0.181 0.000 0.878 40 T HN 0.580 nan 8.240 nan 0.000 0.509 41 Q N 0.569 120.429 119.800 0.100 0.000 2.280 41 Q HA 0.479 4.812 4.340 -0.012 0.000 0.201 41 Q C 0.711 176.756 176.000 0.074 0.000 0.890 41 Q CA -0.280 55.574 55.803 0.086 0.000 0.947 41 Q CB 0.343 29.120 28.738 0.066 0.000 1.081 41 Q HN 0.698 nan 8.270 nan 0.000 0.502 42 A N 1.678 124.540 122.820 0.069 0.000 2.477 42 A HA 0.301 4.613 4.320 -0.012 0.000 0.246 42 A C 0.334 177.922 177.584 0.007 0.000 1.078 42 A CA 0.222 52.282 52.037 0.038 0.000 0.770 42 A CB 0.160 19.184 19.000 0.039 0.000 1.011 42 A HN 0.209 nan 8.150 nan 0.000 0.494 43 T N 0.512 115.037 114.554 -0.048 0.000 2.912 43 T HA 0.683 5.026 4.350 -0.012 0.000 0.299 43 T C -0.957 173.661 174.700 -0.135 0.000 1.052 43 T CA -1.068 60.928 62.100 -0.172 0.000 0.996 43 T CB 1.509 70.246 68.868 -0.218 0.000 1.070 43 T HN 0.546 nan 8.240 nan 0.000 0.465 44 N N 1.198 119.793 118.700 -0.175 0.000 2.397 44 N HA 0.382 5.115 4.740 -0.012 0.000 0.291 44 N C -1.150 174.290 175.510 -0.117 0.000 1.065 44 N CA -0.723 52.266 53.050 -0.102 0.000 0.884 44 N CB 2.965 41.426 38.487 -0.044 0.000 1.551 44 N HN 0.605 nan 8.380 nan 0.000 0.487 45 R N 1.329 121.779 120.500 -0.083 0.000 2.390 45 R HA 0.298 4.631 4.340 -0.012 0.000 0.291 45 R C -0.501 175.778 176.300 -0.035 0.000 1.070 45 R CA -0.089 55.972 56.100 -0.065 0.000 1.014 45 R CB 0.311 30.583 30.300 -0.046 0.000 1.007 45 R HN 0.527 nan 8.270 nan 0.000 0.466 46 N N 0.429 119.112 118.700 -0.027 0.000 2.482 46 N HA 0.203 4.936 4.740 -0.012 0.000 0.279 46 N C 0.318 175.819 175.510 -0.015 0.000 1.182 46 N CA -0.600 52.443 53.050 -0.012 0.000 0.969 46 N CB 1.359 39.844 38.487 -0.003 0.000 1.201 46 N HN 0.520 nan 8.380 nan 0.000 0.523 47 T N -0.131 114.418 114.554 -0.008 0.000 2.759 47 T HA -0.177 4.166 4.350 -0.012 0.000 0.269 47 T C 0.940 175.629 174.700 -0.018 0.000 1.042 47 T CA 1.547 63.641 62.100 -0.009 0.000 1.140 47 T CB -0.398 68.469 68.868 -0.002 0.000 0.864 47 T HN 0.710 nan 8.240 nan 0.000 0.455 48 D N 0.214 120.598 120.400 -0.026 0.000 2.363 48 D HA 0.174 4.807 4.640 -0.012 0.000 0.226 48 D C 1.491 177.760 176.300 -0.052 0.000 1.020 48 D CA 0.826 54.800 54.000 -0.043 0.000 0.892 48 D CB -0.647 40.115 40.800 -0.063 0.000 0.900 48 D HN 0.497 nan 8.370 nan 0.000 0.531 49 G N -0.016 108.760 108.800 -0.040 0.000 2.234 49 G HA2 -0.293 3.660 3.960 -0.012 0.000 0.235 49 G HA3 -0.293 3.660 3.960 -0.012 0.000 0.235 49 G C 0.521 175.399 174.900 -0.037 0.000 0.997 49 G CA 0.358 45.436 45.100 -0.037 0.000 0.623 49 G HN 0.806 nan 8.290 nan 0.000 0.514 50 S N -0.236 115.431 115.700 -0.055 0.000 2.617 50 S HA 0.691 5.154 4.470 -0.012 0.000 0.259 50 S C 0.016 174.609 174.600 -0.011 0.000 1.301 50 S CA 0.841 59.017 58.200 -0.041 0.000 0.984 50 S CB 1.824 64.967 63.200 -0.094 0.000 0.954 50 S HN 0.789 nan 8.310 nan 0.000 0.572 51 T N 1.274 115.848 114.554 0.033 0.000 2.912 51 T HA 0.467 4.810 4.350 -0.012 0.000 0.299 51 T C -1.671 172.983 174.700 -0.076 0.000 1.052 51 T CA -0.749 61.303 62.100 -0.080 0.000 0.996 51 T CB 1.430 70.198 68.868 -0.166 0.000 1.070 51 T HN 0.636 nan 8.240 nan 0.000 0.465 52 D N 1.578 121.872 120.400 -0.176 0.000 2.163 52 D HA 0.439 5.072 4.640 -0.012 0.000 0.248 52 D C -0.943 175.205 176.300 -0.255 0.000 1.035 52 D CA -0.084 53.891 54.000 -0.042 0.000 0.872 52 D CB 1.276 42.105 40.800 0.047 0.000 1.183 52 D HN 0.446 nan 8.370 nan 0.000 0.445 53 Y N 0.055 120.416 120.300 0.102 0.000 2.406 53 Y HA 0.498 5.040 4.550 -0.013 0.000 0.340 53 Y C 0.997 176.949 175.900 0.087 0.000 0.975 53 Y CA -0.394 57.757 58.100 0.084 0.000 1.056 53 Y CB 2.258 40.765 38.460 0.078 0.000 1.210 53 Y HN 0.681 nan 8.280 nan 0.000 0.448 54 G N 1.803 110.728 108.800 0.208 0.000 2.698 54 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.225 54 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.225 54 G C 0.433 175.401 174.900 0.113 0.000 1.345 54 G CA -0.119 45.073 45.100 0.154 0.000 0.871 54 G HN 0.785 nan 8.290 nan 0.000 0.540 55 I N -0.246 120.374 120.570 0.084 0.000 2.423 55 I HA 0.028 4.191 4.170 -0.012 0.000 0.254 55 I C 2.006 178.139 176.117 0.027 0.000 1.151 55 I CA 1.601 62.933 61.300 0.054 0.000 1.421 55 I CB -0.094 37.911 38.000 0.008 0.000 1.079 55 I HN 0.371 nan 8.210 nan 0.000 0.431 56 L N 0.136 121.391 121.223 0.053 0.000 3.014 56 L HA 0.223 4.556 4.340 -0.012 0.000 0.263 56 L C 0.037 177.078 176.870 0.285 0.000 1.207 56 L CA -0.178 54.703 54.840 0.068 0.000 1.017 56 L CB 0.236 42.297 42.059 0.004 0.000 1.360 56 L HN 0.121 nan 8.230 nan 0.000 0.560 57 Q N 0.917 120.847 119.800 0.217 0.000 2.452 57 Q HA -0.176 4.157 4.340 -0.012 0.000 0.318 57 Q C -0.198 175.972 176.000 0.282 0.000 1.386 57 Q CA 0.958 56.895 55.803 0.224 0.000 0.872 57 Q CB -1.701 27.159 28.738 0.203 0.000 1.151 57 Q HN 0.498 nan 8.270 nan 0.000 0.417 58 I N 0.957 121.701 120.570 0.291 0.000 2.575 58 I HA 0.096 4.259 4.170 -0.012 0.000 0.285 58 I C 1.251 177.581 176.117 0.355 0.000 1.085 58 I CA -0.040 61.422 61.300 0.271 0.000 1.403 58 I CB 0.668 38.791 38.000 0.205 0.000 1.409 58 I HN 0.158 nan 8.210 nan 0.000 0.557 59 N N 3.322 122.272 118.700 0.417 0.000 2.498 59 N HA 0.059 4.792 4.740 -0.012 0.000 0.287 59 N C 0.824 176.563 175.510 0.381 0.000 1.097 59 N CA -0.191 53.100 53.050 0.402 0.000 0.973 59 N CB 1.544 40.278 38.487 0.411 0.000 1.153 59 N HN 0.705 nan 8.380 nan 0.000 0.472 60 S N 3.155 119.009 115.700 0.256 0.000 2.522 60 S HA -0.072 4.391 4.470 -0.012 0.000 0.227 60 S C 1.741 176.307 174.600 -0.058 0.000 0.986 60 S CA 0.272 58.559 58.200 0.146 0.000 0.929 60 S CB 0.024 63.350 63.200 0.211 0.000 0.769 60 S HN 0.695 nan 8.310 nan 0.000 0.529 61 R N 0.252 120.622 120.500 -0.217 0.000 2.075 61 R HA 0.048 4.381 4.340 -0.012 0.000 0.232 61 R C 1.561 177.407 176.300 -0.757 0.000 1.126 61 R CA 1.958 57.674 56.100 -0.641 0.000 0.963 61 R CB -0.195 29.387 30.300 -1.196 0.000 0.858 61 R HN 0.604 nan 8.270 nan 0.000 0.435 62 W N -2.611 118.515 121.300 -0.289 0.000 2.904 62 W HA 0.164 4.817 4.660 -0.013 0.000 0.265 62 W C 0.888 177.022 176.519 -0.642 0.000 1.138 62 W CA -0.334 56.612 57.345 -0.664 0.000 1.455 62 W CB -0.348 28.331 29.460 -1.301 0.000 0.924 62 W HN 0.117 nan 8.180 nan 0.000 0.619 63 W N 0.549 121.974 121.300 0.208 0.000 2.915 63 W HA 0.170 4.823 4.660 -0.011 0.000 0.276 63 W C 0.778 177.333 176.519 0.060 0.000 1.215 63 W CA 0.272 57.696 57.345 0.131 0.000 1.514 63 W CB 0.017 29.555 29.460 0.132 0.000 1.017 63 W HN -0.319 nan 8.180 nan 0.000 0.598 64 c N -1.154 117.563 118.600 0.195 0.000 3.173 64 c HA 0.522 5.085 4.570 -0.012 0.000 0.310 64 c C -0.617 173.465 174.090 -0.013 0.000 1.306 64 c CA -1.273 55.097 56.329 0.069 0.000 1.426 64 c CB 1.042 43.563 42.510 0.018 0.000 1.800 64 c HN 0.240 nan 8.230 nan 0.000 0.470 65 N N 1.052 119.723 118.700 -0.049 0.000 2.419 65 N HA 0.359 5.092 4.740 -0.012 0.000 0.277 65 N C -0.459 174.992 175.510 -0.099 0.000 1.006 65 N CA -0.038 52.976 53.050 -0.059 0.000 0.923 65 N CB 1.256 39.718 38.487 -0.041 0.000 1.140 65 N HN 0.923 nan 8.380 nan 0.000 0.488 66 D N 2.425 122.780 120.400 -0.075 0.000 2.503 66 D HA 0.153 4.786 4.640 -0.012 0.000 0.218 66 D C 1.071 177.363 176.300 -0.013 0.000 1.183 66 D CA 0.085 54.045 54.000 -0.067 0.000 0.827 66 D CB -0.152 40.641 40.800 -0.011 0.000 1.034 66 D HN 0.773 nan 8.370 nan 0.000 0.510 67 G N 2.158 110.946 108.800 -0.019 0.000 2.166 67 G HA2 -0.390 3.563 3.960 -0.012 0.000 0.260 67 G HA3 -0.390 3.563 3.960 -0.012 0.000 0.260 67 G C 0.804 175.701 174.900 -0.004 0.000 0.986 67 G CA 0.697 45.790 45.100 -0.013 0.000 0.683 67 G HN 0.684 nan 8.290 nan 0.000 0.527 68 R N -1.566 118.936 120.500 0.003 0.000 2.563 68 R HA 0.389 4.722 4.340 -0.012 0.000 0.443 68 R C -0.262 176.034 176.300 -0.006 0.000 0.956 68 R CA 0.271 56.374 56.100 0.005 0.000 1.141 68 R CB -0.064 30.250 30.300 0.023 0.000 1.553 68 R HN 0.144 nan 8.270 nan 0.000 0.577 69 T N 2.662 117.202 114.554 -0.022 0.000 3.250 69 T HA 0.341 4.684 4.350 -0.012 0.000 0.391 69 T C -2.700 171.955 174.700 -0.074 0.000 1.502 69 T CA -1.592 60.477 62.100 -0.052 0.000 1.320 69 T CB 1.507 70.337 68.868 -0.062 0.000 1.102 69 T HN -0.012 nan 8.240 nan 0.000 0.610 70 P HA 0.236 nan 4.420 nan 0.000 0.258 70 P C 1.116 178.367 177.300 -0.081 0.000 1.187 70 P CA 1.014 64.078 63.100 -0.060 0.000 0.767 70 P CB 0.167 31.838 31.700 -0.048 0.000 0.770 71 G N 2.166 110.921 108.800 -0.076 0.000 2.141 71 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.242 71 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.242 71 G C 0.365 175.191 174.900 -0.123 0.000 0.982 71 G CA 0.180 45.230 45.100 -0.084 0.000 0.662 71 G HN 0.756 nan 8.290 nan 0.000 0.527 72 S N -0.027 115.588 115.700 -0.142 0.000 2.593 72 S HA 0.744 5.207 4.470 -0.012 0.000 0.269 72 S C 0.658 175.166 174.600 -0.152 0.000 1.334 72 S CA -0.409 57.670 58.200 -0.202 0.000 1.015 72 S CB 1.527 64.614 63.200 -0.188 0.000 0.912 72 S HN 0.559 nan 8.310 nan 0.000 0.541 73 R N 0.931 121.322 120.500 -0.181 0.000 2.691 73 R HA 0.422 4.755 4.340 -0.012 0.000 0.259 73 R C -0.595 175.653 176.300 -0.086 0.000 1.048 73 R CA -0.800 55.237 56.100 -0.104 0.000 1.086 73 R CB 0.211 30.466 30.300 -0.075 0.000 1.166 73 R HN 0.755 nan 8.270 nan 0.000 0.526 74 N N 1.412 120.086 118.700 -0.042 0.000 2.723 74 N HA 0.150 4.883 4.740 -0.012 0.000 0.290 74 N C 0.412 175.947 175.510 0.041 0.000 1.882 74 N CA -0.061 52.992 53.050 0.005 0.000 0.851 74 N CB 0.147 38.636 38.487 0.003 0.000 1.234 74 N HN 0.551 nan 8.380 nan 0.000 0.491 75 L N -0.770 120.476 121.223 0.038 0.000 2.275 75 L HA -0.050 4.283 4.340 -0.012 0.000 0.215 75 L C 1.259 178.259 176.870 0.217 0.000 1.119 75 L CA 0.785 55.680 54.840 0.092 0.000 0.790 75 L CB -0.102 41.937 42.059 -0.034 0.000 0.919 75 L HN 0.443 nan 8.230 nan 0.000 0.443 76 c N -0.670 118.087 118.600 0.262 0.000 2.791 76 c HA 0.168 4.731 4.570 -0.012 0.000 0.270 76 c C 0.974 175.130 174.090 0.110 0.000 1.257 76 c CA -0.549 55.902 56.329 0.204 0.000 1.699 76 c CB -1.677 40.963 42.510 0.216 0.000 1.904 76 c HN 0.623 nan 8.230 nan 0.000 0.603 77 N N 0.516 119.269 118.700 0.088 0.000 2.681 77 N HA -0.188 4.545 4.740 -0.012 0.000 0.259 77 N C -0.922 174.608 175.510 0.033 0.000 1.066 77 N CA 0.562 53.640 53.050 0.048 0.000 0.717 77 N CB -0.708 37.804 38.487 0.042 0.000 0.885 77 N HN 0.662 nan 8.380 nan 0.000 0.547 78 I N -0.654 119.932 120.570 0.027 0.000 2.882 78 I HA 0.417 4.580 4.170 -0.012 0.000 0.298 78 I C -2.604 173.500 176.117 -0.022 0.000 1.462 78 I CA -2.033 59.270 61.300 0.006 0.000 1.000 78 I CB 2.053 40.063 38.000 0.015 0.000 1.340 78 I HN -0.207 nan 8.210 nan 0.000 0.462 79 P HA 0.172 nan 4.420 nan 0.000 0.271 79 P C 0.371 177.586 177.300 -0.142 0.000 1.216 79 P CA -0.218 62.833 63.100 -0.082 0.000 0.771 79 P CB 0.552 32.215 31.700 -0.062 0.000 0.864 80 c N 1.475 119.912 118.600 -0.271 0.000 2.403 80 c HA -0.153 4.410 4.570 -0.012 0.000 0.282 80 c C 2.710 176.556 174.090 -0.406 0.000 1.297 80 c CA 1.840 57.850 56.329 -0.530 0.000 1.785 80 c CB -1.832 39.913 42.510 -1.275 0.000 1.963 80 c HN 0.680 nan 8.230 nan 0.000 0.507 81 S N 1.988 117.543 115.700 -0.243 0.000 2.399 81 S HA -0.124 4.339 4.470 -0.012 0.000 0.231 81 S C 2.005 176.584 174.600 -0.034 0.000 1.022 81 S CA 1.311 59.460 58.200 -0.085 0.000 0.983 81 S CB -0.591 62.585 63.200 -0.040 0.000 0.803 81 S HN 0.657 nan 8.310 nan 0.000 0.480 82 A N 1.641 124.433 122.820 -0.047 0.000 1.986 82 A HA 0.015 4.328 4.320 -0.012 0.000 0.220 82 A C 2.024 179.607 177.584 -0.001 0.000 1.171 82 A CA 1.424 53.450 52.037 -0.018 0.000 0.640 82 A CB -0.773 18.214 19.000 -0.021 0.000 0.811 82 A HN 0.475 nan 8.150 nan 0.000 0.451 83 L N -0.724 120.499 121.223 0.000 0.000 2.551 83 L HA 0.066 4.399 4.340 -0.012 0.000 0.228 83 L C 1.748 178.668 176.870 0.085 0.000 1.153 83 L CA 1.041 55.907 54.840 0.044 0.000 0.851 83 L CB -0.546 41.561 42.059 0.080 0.000 0.959 83 L HN 0.398 nan 8.230 nan 0.000 0.451 84 L N -2.465 118.808 121.223 0.084 0.000 2.616 84 L HA 0.162 4.495 4.340 -0.012 0.000 0.229 84 L C 1.281 178.199 176.870 0.079 0.000 1.110 84 L CA -0.137 54.767 54.840 0.106 0.000 0.884 84 L CB 0.056 42.191 42.059 0.128 0.000 1.115 84 L HN 0.062 nan 8.230 nan 0.000 0.481 85 S N 0.198 115.932 115.700 0.057 0.000 2.569 85 S HA -0.060 4.403 4.470 -0.012 0.000 0.274 85 S C 1.515 176.157 174.600 0.071 0.000 1.353 85 S CA 0.326 58.555 58.200 0.049 0.000 1.023 85 S CB 0.927 64.145 63.200 0.030 0.000 0.876 85 S HN 0.408 nan 8.310 nan 0.000 0.540 86 S N 1.443 117.178 115.700 0.057 0.000 2.522 86 S HA 0.009 4.472 4.470 -0.012 0.000 0.227 86 S C 0.275 174.945 174.600 0.118 0.000 0.986 86 S CA 0.314 58.555 58.200 0.067 0.000 0.929 86 S CB -0.257 62.932 63.200 -0.017 0.000 0.769 86 S HN 0.778 nan 8.310 nan 0.000 0.529 87 D N 2.220 122.669 120.400 0.082 0.000 2.347 87 D HA 0.176 4.809 4.640 -0.012 0.000 0.235 87 D C 1.065 177.372 176.300 0.012 0.000 1.149 87 D CA -0.773 53.272 54.000 0.074 0.000 0.850 87 D CB 0.553 41.383 40.800 0.049 0.000 1.061 87 D HN 0.446 nan 8.370 nan 0.000 0.487 88 I N 0.872 121.408 120.570 -0.057 0.000 3.444 88 I HA -0.033 4.130 4.170 -0.012 0.000 0.287 88 I C 1.073 176.988 176.117 -0.337 0.000 1.302 88 I CA -0.082 61.096 61.300 -0.204 0.000 1.368 88 I CB -0.372 37.422 38.000 -0.343 0.000 1.048 88 I HN 0.126 nan 8.210 nan 0.000 0.487 89 T N 2.121 116.489 114.554 -0.311 0.000 2.624 89 T HA -0.247 4.096 4.350 -0.012 0.000 0.268 89 T C 2.141 176.743 174.700 -0.163 0.000 1.041 89 T CA 2.256 64.200 62.100 -0.259 0.000 1.159 89 T CB -0.316 68.543 68.868 -0.014 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.434 90 A N 0.895 123.657 122.820 -0.096 0.000 1.972 90 A HA -0.066 4.247 4.320 -0.012 0.000 0.219 90 A C 2.617 180.154 177.584 -0.078 0.000 1.169 90 A CA 1.882 53.881 52.037 -0.063 0.000 0.635 90 A CB -0.722 18.260 19.000 -0.030 0.000 0.810 90 A HN 0.437 nan 8.150 nan 0.000 0.446 91 S N -0.627 115.011 115.700 -0.102 0.000 2.371 91 S HA -0.090 4.373 4.470 -0.012 0.000 0.224 91 S C 1.909 176.413 174.600 -0.161 0.000 1.029 91 S CA 1.264 59.409 58.200 -0.091 0.000 0.978 91 S CB -0.329 62.821 63.200 -0.082 0.000 0.833 91 S HN 0.344 nan 8.310 nan 0.000 0.466 92 V N 2.994 122.752 119.914 -0.259 0.000 2.295 92 V HA -0.182 3.931 4.120 -0.012 0.000 0.246 92 V C 2.128 178.040 176.094 -0.304 0.000 1.049 92 V CA 1.626 63.715 62.300 -0.352 0.000 1.024 92 V CB -0.827 30.741 31.823 -0.426 0.000 0.648 92 V HN 0.404 nan 8.190 nan 0.000 0.447 93 N N -0.508 118.068 118.700 -0.207 0.000 2.069 93 N HA -0.193 4.540 4.740 -0.012 0.000 0.191 93 N C 1.865 177.300 175.510 -0.126 0.000 1.031 93 N CA 1.834 54.792 53.050 -0.154 0.000 0.852 93 N CB -0.988 37.449 38.487 -0.082 0.000 1.018 93 N HN 0.555 nan 8.380 nan 0.000 0.423 94 c N 0.872 119.417 118.600 -0.091 0.000 2.446 94 c HA 0.122 4.685 4.570 -0.012 0.000 0.277 94 c C 2.736 176.745 174.090 -0.136 0.000 1.275 94 c CA 0.975 57.264 56.329 -0.066 0.000 1.727 94 c CB -1.277 41.225 42.510 -0.013 0.000 2.010 94 c HN 0.473 nan 8.230 nan 0.000 0.486 95 A N 0.421 123.177 122.820 -0.107 0.000 1.940 95 A HA -0.197 4.116 4.320 -0.012 0.000 0.219 95 A C 2.167 179.737 177.584 -0.023 0.000 1.176 95 A CA 1.902 53.954 52.037 0.025 0.000 0.631 95 A CB -0.546 18.429 19.000 -0.040 0.000 0.814 95 A HN 0.778 nan 8.150 nan 0.000 0.446 96 K N -0.089 120.175 120.400 -0.227 0.000 2.097 96 K HA -0.110 4.202 4.320 -0.012 0.000 0.206 96 K C 1.971 178.594 176.600 0.038 0.000 1.049 96 K CA 1.483 57.625 56.287 -0.241 0.000 0.933 96 K CB -0.145 31.987 32.500 -0.613 0.000 0.717 96 K HN 0.420 nan 8.250 nan 0.000 0.442 97 K N 0.699 121.084 120.400 -0.025 0.000 2.097 97 K HA -0.059 4.254 4.320 -0.012 0.000 0.205 97 K C 2.109 178.660 176.600 -0.082 0.000 1.050 97 K CA 1.072 57.376 56.287 0.028 0.000 0.938 97 K CB -0.097 32.452 32.500 0.081 0.000 0.718 97 K HN 0.133 nan 8.250 nan 0.000 0.442 98 I N 1.134 121.477 120.570 -0.379 0.000 2.202 98 I HA -0.222 3.941 4.170 -0.012 0.000 0.242 98 I C 2.255 178.233 176.117 -0.231 0.000 1.091 98 I CA 0.974 61.866 61.300 -0.680 0.000 1.368 98 I CB -0.357 36.960 38.000 -1.137 0.000 1.058 98 I HN -0.044 nan 8.210 nan 0.000 0.410 99 V N -3.133 116.807 119.914 0.043 0.000 3.141 99 V HA -0.081 4.032 4.120 -0.012 0.000 0.265 99 V C 2.065 178.261 176.094 0.170 0.000 1.126 99 V CA 1.502 63.895 62.300 0.155 0.000 1.141 99 V CB -0.497 31.553 31.823 0.379 0.000 0.743 99 V HN 0.244 nan 8.190 nan 0.000 0.492 100 S N 0.284 116.086 115.700 0.170 0.000 2.496 100 S HA -0.058 4.404 4.470 -0.012 0.000 0.224 100 S C 1.578 176.237 174.600 0.099 0.000 0.996 100 S CA 1.026 59.317 58.200 0.151 0.000 0.927 100 S CB -0.303 63.003 63.200 0.177 0.000 0.774 100 S HN 0.733 nan 8.310 nan 0.000 0.524 101 D N 1.175 121.626 120.400 0.085 0.000 2.127 101 D HA -0.105 4.528 4.640 -0.012 0.000 0.190 101 D C 1.577 177.905 176.300 0.046 0.000 1.000 101 D CA 2.131 56.184 54.000 0.088 0.000 0.839 101 D CB -0.193 40.678 40.800 0.119 0.000 0.955 101 D HN 0.479 nan 8.370 nan 0.000 0.446 102 G N -1.211 107.606 108.800 0.030 0.000 3.914 102 G HA2 -0.174 3.779 3.960 -0.012 0.000 0.187 102 G HA3 -0.174 3.779 3.960 -0.012 0.000 0.187 102 G C 0.445 175.358 174.900 0.022 0.000 0.927 102 G CA 0.390 45.503 45.100 0.021 0.000 0.893 102 G HN 0.346 nan 8.290 nan 0.000 0.354 103 N N 1.983 120.682 118.700 -0.000 0.000 2.327 103 N HA 0.376 5.109 4.740 -0.012 0.000 0.231 103 N C 1.279 176.805 175.510 0.028 0.000 1.130 103 N CA 1.292 54.352 53.050 0.017 0.000 0.845 103 N CB 0.031 38.516 38.487 -0.003 0.000 1.073 103 N HN 1.260 nan 8.380 nan 0.000 0.496 104 G N 1.956 110.780 108.800 0.040 0.000 2.614 104 G HA2 -0.374 3.579 3.960 -0.012 0.000 0.303 104 G HA3 -0.374 3.579 3.960 -0.012 0.000 0.303 104 G C 0.720 175.503 174.900 -0.196 0.000 1.270 104 G CA 0.723 45.852 45.100 0.049 0.000 0.988 104 G HN 0.356 nan 8.290 nan 0.000 0.551 105 M N 0.987 120.220 119.600 -0.612 0.000 2.659 105 M HA 0.054 4.527 4.480 -0.012 0.000 0.243 105 M C 2.080 178.255 176.300 -0.209 0.000 1.111 105 M CA 0.839 55.667 55.300 -0.787 0.000 1.070 105 M CB -0.388 30.797 32.600 -2.359 0.000 1.525 105 M HN 0.542 nan 8.290 nan 0.000 0.517 106 N N 1.073 119.795 118.700 0.037 0.000 2.443 106 N HA -0.101 4.631 4.740 -0.012 0.000 0.184 106 N C 1.662 177.230 175.510 0.097 0.000 1.037 106 N CA 0.947 54.152 53.050 0.258 0.000 0.896 106 N CB -0.079 38.530 38.487 0.203 0.000 0.959 106 N HN 0.345 nan 8.380 nan 0.000 0.442 107 A N 0.104 122.860 122.820 -0.108 0.000 2.070 107 A HA -0.108 4.205 4.320 -0.012 0.000 0.220 107 A C 0.148 177.528 177.584 -0.339 0.000 1.159 107 A CA 0.624 52.464 52.037 -0.329 0.000 0.656 107 A CB -0.102 18.493 19.000 -0.676 0.000 0.800 107 A HN 0.339 nan 8.150 nan 0.000 0.453 108 W N 0.532 121.836 121.300 0.007 0.000 2.288 108 W HA 0.387 5.041 4.660 -0.011 0.000 0.325 108 W C 0.650 177.254 176.519 0.142 0.000 1.019 108 W CA -0.937 56.444 57.345 0.060 0.000 1.403 108 W CB 0.797 30.264 29.460 0.010 0.000 1.226 108 W HN 0.013 nan 8.180 nan 0.000 0.391 109 V N 3.508 123.573 119.914 0.252 0.000 2.282 109 V HA -0.365 3.748 4.120 -0.012 0.000 0.249 109 V C 2.345 178.537 176.094 0.164 0.000 1.057 109 V CA 2.761 65.165 62.300 0.173 0.000 1.032 109 V CB -1.226 30.665 31.823 0.113 0.000 0.645 109 V HN 0.650 nan 8.190 nan 0.000 0.447 110 A N -1.090 121.844 122.820 0.191 0.000 1.972 110 A HA -0.265 4.048 4.320 -0.012 0.000 0.219 110 A C 1.932 179.596 177.584 0.133 0.000 1.169 110 A CA 1.845 53.955 52.037 0.122 0.000 0.635 110 A CB -0.846 18.249 19.000 0.157 0.000 0.810 110 A HN 0.767 nan 8.150 nan 0.000 0.446 111 W N 1.683 123.025 121.300 0.070 0.000 2.379 111 W HA -0.240 4.413 4.660 -0.013 0.000 0.307 111 W C 2.447 178.973 176.519 0.012 0.000 1.200 111 W CA 2.203 59.554 57.345 0.011 0.000 1.297 111 W CB -0.114 29.321 29.460 -0.041 0.000 1.140 111 W HN 0.411 nan 8.180 nan 0.000 0.507 112 R N -0.178 120.395 120.500 0.121 0.000 2.193 112 R HA 0.017 4.350 4.340 -0.012 0.000 0.213 112 R C 1.541 177.691 176.300 -0.249 0.000 1.055 112 R CA 1.578 57.534 56.100 -0.239 0.000 0.995 112 R CB -0.935 29.415 30.300 0.083 0.000 0.893 112 R HN 0.087 nan 8.270 nan 0.000 0.459 113 N N 0.712 119.330 118.700 -0.137 0.000 2.416 113 N HA 0.006 4.739 4.740 -0.012 0.000 0.177 113 N C 0.905 176.288 175.510 -0.212 0.000 1.036 113 N CA 0.815 53.777 53.050 -0.148 0.000 0.901 113 N CB 0.274 38.704 38.487 -0.096 0.000 0.976 113 N HN 0.374 nan 8.380 nan 0.000 0.444 114 R N -1.834 118.510 120.500 -0.260 0.000 2.544 114 R HA 0.328 4.661 4.340 -0.012 0.000 0.303 114 R C 0.682 176.868 176.300 -0.190 0.000 0.939 114 R CA -0.003 55.917 56.100 -0.301 0.000 1.102 114 R CB 0.549 30.506 30.300 -0.572 0.000 1.440 114 R HN 0.121 nan 8.270 nan 0.000 0.532 115 c N 0.292 118.706 118.600 -0.311 0.000 2.544 115 c HA 0.190 4.753 4.570 -0.012 0.000 0.475 115 c C 0.934 174.744 174.090 -0.466 0.000 1.360 115 c CA -0.389 55.768 56.329 -0.287 0.000 2.555 115 c CB 0.209 42.517 42.510 -0.338 0.000 3.012 115 c HN 0.239 nan 8.230 nan 0.000 0.552 116 K N 1.361 121.170 120.400 -0.983 0.000 2.491 116 K HA 0.294 4.607 4.320 -0.012 0.000 0.279 116 K C 1.122 177.513 176.600 -0.349 0.000 1.026 116 K CA 1.299 57.059 56.287 -0.879 0.000 1.070 116 K CB -0.162 31.633 32.500 -1.176 0.000 0.887 116 K HN 0.680 nan 8.250 nan 0.000 0.481 117 G N 2.569 111.269 108.800 -0.166 0.000 2.162 117 G HA2 -0.300 3.653 3.960 -0.012 0.000 0.260 117 G HA3 -0.300 3.653 3.960 -0.012 0.000 0.260 117 G C 0.175 175.048 174.900 -0.045 0.000 0.976 117 G CA 0.814 45.868 45.100 -0.077 0.000 0.655 117 G HN 0.856 nan 8.290 nan 0.000 0.533 118 T N -2.681 111.853 114.554 -0.033 0.000 2.937 118 T HA 0.559 4.902 4.350 -0.012 0.000 0.283 118 T C -0.146 174.596 174.700 0.069 0.000 1.012 118 T CA 0.169 62.282 62.100 0.023 0.000 0.997 118 T CB 2.052 70.955 68.868 0.058 0.000 1.136 118 T HN 0.080 nan 8.240 nan 0.000 0.551 119 D N 1.068 121.514 120.400 0.077 0.000 2.508 119 D HA 0.161 4.794 4.640 -0.012 0.000 0.224 119 D C 1.503 177.889 176.300 0.144 0.000 1.171 119 D CA -0.505 53.542 54.000 0.080 0.000 1.006 119 D CB -0.333 40.488 40.800 0.034 0.000 1.073 119 D HN 0.503 nan 8.370 nan 0.000 0.513 120 V N 1.797 121.836 119.914 0.208 0.000 3.141 120 V HA -0.188 3.925 4.120 -0.012 0.000 0.265 120 V C 2.126 178.420 176.094 0.333 0.000 1.126 120 V CA 1.301 63.826 62.300 0.375 0.000 1.141 120 V CB -0.982 31.038 31.823 0.329 0.000 0.743 120 V HN 0.603 nan 8.190 nan 0.000 0.492 121 Q N 2.056 121.968 119.800 0.186 0.000 2.297 121 Q HA -0.152 4.181 4.340 -0.012 0.000 0.208 121 Q C 2.047 178.106 176.000 0.097 0.000 0.981 121 Q CA 2.119 58.005 55.803 0.138 0.000 0.876 121 Q CB -0.592 28.198 28.738 0.088 0.000 0.921 121 Q HN 0.634 nan 8.270 nan 0.000 0.446 122 A N 0.527 123.361 122.820 0.024 0.000 2.070 122 A HA -0.117 4.196 4.320 -0.012 0.000 0.220 122 A C 1.297 178.765 177.584 -0.194 0.000 1.159 122 A CA 0.841 52.798 52.037 -0.134 0.000 0.656 122 A CB -1.002 17.839 19.000 -0.266 0.000 0.800 122 A HN 0.644 nan 8.150 nan 0.000 0.453 123 W N 0.092 121.429 121.300 0.063 0.000 2.699 123 W HA 0.093 4.745 4.660 -0.014 0.000 0.249 123 W C 1.674 178.223 176.519 0.050 0.000 1.280 123 W CA 0.810 58.194 57.345 0.066 0.000 1.345 123 W CB -0.058 29.451 29.460 0.083 0.000 1.128 123 W HN 0.492 nan 8.180 nan 0.000 0.642 124 I N -2.447 118.246 120.570 0.205 0.000 4.154 124 I HA 0.336 4.499 4.170 -0.012 0.000 0.334 124 I C 0.947 177.106 176.117 0.070 0.000 1.371 124 I CA -0.529 60.850 61.300 0.131 0.000 1.110 124 I CB -0.339 37.736 38.000 0.125 0.000 1.085 124 I HN -0.330 nan 8.210 nan 0.000 0.398 125 R N 2.167 122.692 120.500 0.042 0.000 2.489 125 R HA 0.368 4.701 4.340 -0.012 0.000 0.287 125 R C 1.161 177.466 176.300 0.008 0.000 1.053 125 R CA 1.511 57.619 56.100 0.013 0.000 1.036 125 R CB 0.481 30.769 30.300 -0.020 0.000 0.966 125 R HN 0.562 nan 8.270 nan 0.000 0.432 126 G N 2.580 111.386 108.800 0.010 0.000 2.308 126 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.221 126 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.221 126 G C -0.063 174.846 174.900 0.015 0.000 1.032 126 G CA -0.095 45.010 45.100 0.009 0.000 0.623 126 G HN 0.677 nan 8.290 nan 0.000 0.506 127 c N 2.559 121.173 118.600 0.023 0.000 2.536 127 c HA 0.624 5.187 4.570 -0.012 0.000 0.396 127 c C 1.168 175.269 174.090 0.019 0.000 1.279 127 c CA -0.686 55.657 56.329 0.023 0.000 2.148 127 c CB 0.632 43.159 42.510 0.029 0.000 2.584 127 c HN 0.451 nan 8.230 nan 0.000 0.579 128 R N 2.157 122.666 120.500 0.015 0.000 2.309 128 R HA 0.393 4.726 4.340 -0.012 0.000 0.331 128 R C -0.688 175.619 176.300 0.012 0.000 1.116 128 R CA -0.119 55.989 56.100 0.012 0.000 0.970 128 R CB 0.035 30.340 30.300 0.009 0.000 1.024 128 R HN 0.485 nan 8.270 nan 0.000 0.472 129 L N 0.000 121.232 121.223 0.014 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502