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 3l89_1_X DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.135 174.090 0.076 0.000 1.270 1 c CA 0.000 56.207 56.329 -0.203 0.000 1.963 1 c CB 0.000 42.018 42.510 -0.819 0.000 2.134 2 E N 0.027 120.358 120.200 0.219 0.000 3.655 2 E HA 0.533 4.883 4.350 -0.000 0.000 0.280 2 E C -0.060 176.856 176.600 0.527 0.000 1.425 2 E CA -0.185 56.415 56.400 0.333 0.000 1.341 2 E CB -0.025 29.820 29.700 0.241 0.000 1.349 2 E HN 0.785 nan 8.360 nan 0.000 0.775 3 E N 1.251 121.693 120.200 0.402 0.000 2.568 3 E HA 0.165 4.515 4.350 -0.000 0.000 0.262 3 E C -2.087 174.689 176.600 0.293 0.000 0.961 3 E CA -0.357 56.259 56.400 0.360 0.000 0.945 3 E CB 0.267 30.093 29.700 0.211 0.000 0.924 3 E HN 0.302 nan 8.360 nan 0.000 0.467 4 P HA 0.091 nan 4.420 nan 0.000 0.271 4 P C -2.431 174.798 177.300 -0.120 0.000 1.233 4 P CA -1.010 61.785 63.100 -0.509 0.000 0.789 4 P CB -0.065 31.115 31.700 -0.866 0.000 0.951 5 P HA 0.104 nan 4.420 nan 0.000 0.270 5 P C -0.356 177.009 177.300 0.109 0.000 1.223 5 P CA 0.066 63.169 63.100 0.006 0.000 0.785 5 P CB 0.068 31.748 31.700 -0.033 0.000 0.923 6 T N -1.425 113.080 114.554 -0.081 0.000 2.925 6 T HA 0.760 5.110 4.350 -0.000 0.000 0.285 6 T C -0.664 173.886 174.700 -0.249 0.000 1.021 6 T CA -0.560 61.556 62.100 0.025 0.000 1.042 6 T CB 0.602 69.473 68.868 0.004 0.000 1.037 6 T HN 0.144 nan 8.240 nan 0.000 0.481 7 F N -0.509 119.375 119.950 -0.109 0.000 2.629 7 F HA 0.493 5.020 4.527 -0.000 0.000 0.316 7 F C 1.506 177.223 175.800 -0.139 0.000 1.081 7 F CA -1.202 56.698 58.000 -0.167 0.000 0.954 7 F CB 2.288 41.115 39.000 -0.289 0.000 1.337 7 F HN 0.780 nan 8.300 nan 0.000 0.474 8 E N 1.031 121.245 120.200 0.023 0.000 2.076 8 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 8 E C 1.778 178.250 176.600 -0.213 0.000 0.979 8 E CA 1.425 57.797 56.400 -0.046 0.000 0.807 8 E CB 0.058 29.740 29.700 -0.030 0.000 0.761 8 E HN 0.700 nan 8.360 nan 0.000 0.454 9 A N 1.098 123.695 122.820 -0.371 0.000 1.975 9 A HA 0.160 4.480 4.320 -0.000 0.000 0.215 9 A C 1.299 178.587 177.584 -0.494 0.000 1.170 9 A CA 0.888 52.408 52.037 -0.861 0.000 0.656 9 A CB -0.305 18.249 19.000 -0.742 0.000 0.821 9 A HN 0.474 nan 8.150 nan 0.000 0.449 10 M N -0.923 118.520 119.600 -0.262 0.000 2.690 10 M HA 0.733 5.213 4.480 -0.000 0.000 0.302 10 M C -1.022 175.280 176.300 0.003 0.000 1.234 10 M CA -0.843 54.367 55.300 -0.149 0.000 0.853 10 M CB 1.820 34.265 32.600 -0.258 0.000 1.748 10 M HN 0.265 nan 8.290 nan 0.000 0.469 11 E N 0.758 121.028 120.200 0.116 0.000 2.431 11 E HA 0.684 5.034 4.350 -0.000 0.000 0.268 11 E C -1.564 175.178 176.600 0.237 0.000 0.953 11 E CA -1.136 55.385 56.400 0.203 0.000 0.810 11 E CB 1.765 31.525 29.700 0.101 0.000 1.369 11 E HN 0.601 nan 8.360 nan 0.000 0.440 12 L N 0.677 121.931 121.223 0.052 0.000 2.439 12 L HA 0.416 4.756 4.340 -0.000 0.000 0.261 12 L C -0.731 176.050 176.870 -0.148 0.000 1.153 12 L CA -0.211 54.487 54.840 -0.236 0.000 0.808 12 L CB 0.771 42.689 42.059 -0.235 0.000 1.126 12 L HN 0.540 nan 8.230 nan 0.000 0.460 13 I N 3.770 124.218 120.570 -0.204 0.000 2.354 13 I HA 0.629 4.799 4.170 -0.000 0.000 0.286 13 I C 0.464 176.529 176.117 -0.088 0.000 1.007 13 I CA -0.225 61.007 61.300 -0.112 0.000 1.167 13 I CB 0.657 38.593 38.000 -0.106 0.000 1.320 13 I HN 0.821 nan 8.210 nan 0.000 0.458 14 G N 3.267 112.039 108.800 -0.047 0.000 2.663 14 G HA2 0.045 4.005 3.960 -0.000 0.000 0.686 14 G HA3 0.045 4.005 3.960 -0.000 0.000 0.686 14 G C -0.382 174.515 174.900 -0.004 0.000 1.288 14 G CA -0.473 44.614 45.100 -0.021 0.000 0.836 14 G HN 0.801 nan 8.290 nan 0.000 0.584 15 K N 0.597 121.003 120.400 0.010 0.000 2.436 15 K HA 0.582 4.902 4.320 -0.000 0.000 0.282 15 K C -1.598 175.030 176.600 0.048 0.000 1.044 15 K CA 0.027 56.326 56.287 0.020 0.000 1.028 15 K CB -0.478 32.029 32.500 0.012 0.000 0.919 15 K HN 0.701 nan 8.250 nan 0.000 0.474 16 P HA 0.142 nan 4.420 nan 0.000 0.271 16 P C -0.753 176.597 177.300 0.083 0.000 1.233 16 P CA -0.141 63.034 63.100 0.125 0.000 0.764 16 P CB 0.536 32.294 31.700 0.098 0.000 0.825 17 K N 5.213 125.623 120.400 0.017 0.000 2.143 17 K HA 0.236 4.556 4.320 -0.000 0.000 0.272 17 K C -1.722 174.804 176.600 -0.125 0.000 1.001 17 K CA -1.684 54.472 56.287 -0.218 0.000 0.915 17 K CB 0.644 32.790 32.500 -0.590 0.000 1.047 17 K HN 0.196 nan 8.250 nan 0.000 0.458 18 P HA -0.156 nan 4.420 nan 0.000 0.218 18 P C -0.687 176.712 177.300 0.165 0.000 1.148 18 P CA 1.189 64.340 63.100 0.085 0.000 0.822 18 P CB 0.133 31.875 31.700 0.070 0.000 0.784 19 Y N -1.290 118.955 120.300 -0.093 0.000 2.433 19 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 19 Y C -1.380 174.426 175.900 -0.157 0.000 1.026 19 Y CA -1.405 56.684 58.100 -0.019 0.000 1.037 19 Y CB 1.041 39.503 38.460 0.004 0.000 1.245 19 Y HN -0.261 nan 8.280 nan 0.000 0.443 20 Y N 3.375 123.329 120.300 -0.576 0.000 2.429 20 Y HA 0.439 4.988 4.550 -0.000 0.000 0.342 20 Y C 0.088 175.489 175.900 -0.832 0.000 1.004 20 Y CA -0.946 56.894 58.100 -0.435 0.000 1.075 20 Y CB 1.858 40.276 38.460 -0.070 0.000 1.214 20 Y HN 0.646 nan 8.280 nan 0.000 0.455 21 E N 1.090 121.144 120.200 -0.244 0.000 2.322 21 E HA 0.408 4.758 4.350 -0.000 0.000 0.257 21 E C -1.075 175.400 176.600 -0.209 0.000 1.155 21 E CA -0.540 55.767 56.400 -0.155 0.000 0.936 21 E CB 0.639 30.377 29.700 0.062 0.000 1.130 21 E HN 0.432 nan 8.360 nan 0.000 0.465 22 I N 1.779 122.240 120.570 -0.182 0.000 2.618 22 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 22 I C 1.497 177.550 176.117 -0.107 0.000 1.146 22 I CA 1.630 62.800 61.300 -0.217 0.000 1.425 22 I CB 0.414 38.322 38.000 -0.153 0.000 1.383 22 I HN 0.736 nan 8.210 nan 0.000 0.562 23 G N 3.667 112.404 108.800 -0.104 0.000 2.217 23 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 23 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 23 G C 0.367 175.275 174.900 0.013 0.000 0.990 23 G CA -0.081 45.001 45.100 -0.031 0.000 0.627 23 G HN 0.603 nan 8.290 nan 0.000 0.522 24 E N 0.637 120.848 120.200 0.018 0.000 2.384 24 E HA 0.416 4.766 4.350 -0.000 0.000 0.266 24 E C 0.692 177.388 176.600 0.161 0.000 1.012 24 E CA -0.348 56.109 56.400 0.096 0.000 0.901 24 E CB 0.325 30.118 29.700 0.155 0.000 0.967 24 E HN 0.483 nan 8.360 nan 0.000 0.435 25 R N 2.744 123.323 120.500 0.131 0.000 2.460 25 R HA 0.476 4.815 4.340 -0.000 0.000 0.303 25 R C -1.591 174.733 176.300 0.040 0.000 0.968 25 R CA -0.644 55.528 56.100 0.121 0.000 0.889 25 R CB 1.388 31.717 30.300 0.048 0.000 1.123 25 R HN 0.330 nan 8.270 nan 0.000 0.455 26 V N 3.770 123.649 119.914 -0.057 0.000 2.555 26 V HA 0.363 4.483 4.120 -0.000 0.000 0.302 26 V C -0.875 175.060 176.094 -0.265 0.000 1.038 26 V CA -0.633 61.497 62.300 -0.283 0.000 0.887 26 V CB 2.090 33.489 31.823 -0.708 0.000 0.991 26 V HN 0.877 nan 8.190 nan 0.000 0.434 27 D N 2.835 123.049 120.400 -0.310 0.000 2.252 27 D HA 0.465 5.105 4.640 -0.000 0.000 0.245 27 D C -1.375 174.686 176.300 -0.398 0.000 1.009 27 D CA -0.014 53.850 54.000 -0.226 0.000 0.870 27 D CB 2.273 42.996 40.800 -0.128 0.000 1.251 27 D HN 0.394 nan 8.370 nan 0.000 0.460 28 Y N 0.470 120.690 120.300 -0.133 0.000 2.509 28 Y HA 0.304 4.854 4.550 -0.000 0.000 0.341 28 Y C 0.607 176.433 175.900 -0.124 0.000 1.038 28 Y CA -0.842 57.165 58.100 -0.155 0.000 1.089 28 Y CB 2.039 40.350 38.460 -0.247 0.000 1.241 28 Y HN 0.175 nan 8.280 nan 0.000 0.468 29 K N 0.259 120.701 120.400 0.070 0.000 2.395 29 K HA 0.748 5.068 4.320 -0.000 0.000 0.247 29 K C -1.483 175.144 176.600 0.044 0.000 0.973 29 K CA -0.743 55.561 56.287 0.028 0.000 0.828 29 K CB 1.439 33.944 32.500 0.007 0.000 1.272 29 K HN 0.595 nan 8.250 nan 0.000 0.439 30 c N 2.188 120.823 118.600 0.059 0.000 2.637 30 c HA 0.206 4.776 4.570 -0.000 0.000 0.418 30 c C 0.371 174.524 174.090 0.106 0.000 1.319 30 c CA -0.418 55.956 56.329 0.075 0.000 1.949 30 c CB -0.422 42.179 42.510 0.153 0.000 2.639 30 c HN 0.729 nan 8.230 nan 0.000 0.594 31 K N 1.722 122.184 120.400 0.104 0.000 2.276 31 K HA 0.092 4.412 4.320 -0.000 0.000 0.259 31 K C 0.381 177.116 176.600 0.225 0.000 1.001 31 K CA -0.156 56.223 56.287 0.152 0.000 0.927 31 K CB 0.433 33.021 32.500 0.147 0.000 0.969 31 K HN 0.600 nan 8.250 nan 0.000 0.490 32 K N 0.792 121.280 120.400 0.146 0.000 2.466 32 K HA -0.141 4.179 4.320 -0.000 0.000 0.278 32 K C 0.611 177.260 176.600 0.081 0.000 1.048 32 K CA 1.222 57.564 56.287 0.092 0.000 1.088 32 K CB -0.187 32.338 32.500 0.041 0.000 0.884 32 K HN 0.827 nan 8.250 nan 0.000 0.478 33 G N 3.124 111.923 108.800 -0.002 0.000 2.259 33 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 33 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 33 G C -0.660 174.124 174.900 -0.193 0.000 1.001 33 G CA -0.097 44.857 45.100 -0.243 0.000 0.627 33 G HN 0.585 nan 8.290 nan 0.000 0.501 34 Y N 0.347 120.732 120.300 0.142 0.000 2.534 34 Y HA 0.750 5.300 4.550 -0.000 0.000 0.329 34 Y C 0.303 176.388 175.900 0.309 0.000 1.154 34 Y CA -0.976 57.270 58.100 0.244 0.000 1.192 34 Y CB 1.269 39.819 38.460 0.149 0.000 1.275 34 Y HN 0.432 nan 8.280 nan 0.000 0.491 35 F N -0.692 119.436 119.950 0.296 0.000 2.613 35 F HA 0.581 5.108 4.527 -0.000 0.000 0.310 35 F C -1.767 174.182 175.800 0.249 0.000 1.085 35 F CA -1.800 56.339 58.000 0.231 0.000 0.945 35 F CB 1.054 40.161 39.000 0.178 0.000 1.298 35 F HN 0.443 nan 8.300 nan 0.000 0.455 36 Y N 3.870 124.227 120.300 0.096 0.000 2.304 36 Y HA 0.703 5.253 4.550 -0.000 0.000 0.328 36 Y C -0.988 174.926 175.900 0.024 0.000 1.123 36 Y CA -0.703 57.383 58.100 -0.022 0.000 1.218 36 Y CB 0.835 39.314 38.460 0.031 0.000 1.207 36 Y HN 0.622 nan 8.280 nan 0.000 0.495 37 I N 8.746 128.895 120.570 -0.701 0.000 2.466 37 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 37 I C -2.362 173.287 176.117 -0.780 0.000 1.026 37 I CA -2.363 58.674 61.300 -0.438 0.000 1.078 37 I CB 2.089 40.075 38.000 -0.023 0.000 1.249 37 I HN 0.528 nan 8.210 nan 0.000 0.429 38 P HA 0.174 nan 4.420 nan 0.000 0.274 38 P C -2.305 174.932 177.300 -0.105 0.000 1.260 38 P CA -0.802 62.198 63.100 -0.167 0.000 0.793 38 P CB 0.034 31.789 31.700 0.092 0.000 1.048 39 P HA 0.228 nan 4.420 nan 0.000 0.278 39 P C -0.557 176.766 177.300 0.038 0.000 1.502 39 P CA -0.101 63.022 63.100 0.039 0.000 1.114 39 P CB 0.127 31.855 31.700 0.047 0.000 1.541 40 L N 0.286 121.485 121.223 -0.039 0.000 2.472 40 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 40 L C 1.163 178.051 176.870 0.030 0.000 1.254 40 L CA -0.082 54.733 54.840 -0.040 0.000 0.823 40 L CB -0.852 41.136 42.059 -0.119 0.000 1.096 40 L HN -0.032 nan 8.230 nan 0.000 0.521 41 A N -0.176 122.637 122.820 -0.011 0.000 2.316 41 A HA 0.531 4.851 4.320 -0.000 0.000 0.284 41 A C 0.533 178.106 177.584 -0.019 0.000 1.115 41 A CA 0.310 52.351 52.037 0.007 0.000 0.812 41 A CB 0.375 19.306 19.000 -0.115 0.000 1.064 41 A HN 0.827 nan 8.150 nan 0.000 0.489 42 T N 0.278 114.875 114.554 0.070 0.000 3.487 42 T HA 0.385 4.735 4.350 -0.000 0.000 0.287 42 T C -0.160 174.631 174.700 0.152 0.000 1.004 42 T CA -0.021 62.102 62.100 0.037 0.000 0.977 42 T CB -0.769 68.145 68.868 0.077 0.000 1.180 42 T HN 1.097 nan 8.240 nan 0.000 0.490 43 H N -1.721 117.365 119.070 0.027 0.000 3.014 43 H HA 0.698 5.253 4.556 -0.000 0.000 0.337 43 H C -2.115 173.236 175.328 0.039 0.000 1.320 43 H CA -0.601 55.474 56.048 0.047 0.000 1.128 43 H CB 1.705 31.462 29.762 -0.009 0.000 1.862 43 H HN 0.147 nan 8.280 nan 0.000 0.536 44 T N 1.031 115.604 114.554 0.031 0.000 2.868 44 T HA 0.606 4.956 4.350 -0.000 0.000 0.306 44 T C -1.192 173.673 174.700 0.275 0.000 1.224 44 T CA -0.614 61.506 62.100 0.034 0.000 1.012 44 T CB 1.387 70.284 68.868 0.049 0.000 1.221 44 T HN 0.510 nan 8.240 nan 0.000 0.499 45 I N 1.543 122.312 120.570 0.332 0.000 2.647 45 I HA 0.393 4.563 4.170 -0.000 0.000 0.295 45 I C 0.039 176.291 176.117 0.224 0.000 1.078 45 I CA -0.967 60.525 61.300 0.319 0.000 1.048 45 I CB 1.939 40.056 38.000 0.195 0.000 1.239 45 I HN 0.663 nan 8.210 nan 0.000 0.421 46 c N 6.220 124.808 118.600 -0.020 0.000 2.619 46 c HA 0.144 4.714 4.570 -0.000 0.000 0.389 46 c C 0.432 174.356 174.090 -0.276 0.000 1.314 46 c CA -0.587 55.466 56.329 -0.461 0.000 1.678 46 c CB -1.571 40.487 42.510 -0.752 0.000 2.398 46 c HN 0.783 nan 8.230 nan 0.000 0.582 47 D N 4.104 124.371 120.400 -0.223 0.000 2.384 47 D HA 0.212 4.852 4.640 -0.000 0.000 0.244 47 D C 1.377 177.580 176.300 -0.161 0.000 1.251 47 D CA 0.113 54.033 54.000 -0.133 0.000 0.961 47 D CB 0.366 41.123 40.800 -0.072 0.000 1.116 47 D HN 0.538 nan 8.370 nan 0.000 0.484 48 R N 0.200 120.648 120.500 -0.087 0.000 2.211 48 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 48 R C 1.424 177.699 176.300 -0.042 0.000 1.144 48 R CA 1.816 57.881 56.100 -0.059 0.000 0.992 48 R CB -1.621 28.666 30.300 -0.022 0.000 0.869 48 R HN 0.670 nan 8.270 nan 0.000 0.462 49 N N -0.647 118.024 118.700 -0.049 0.000 2.295 49 N HA 0.034 4.774 4.740 -0.000 0.000 0.273 49 N C -0.368 175.126 175.510 -0.026 0.000 1.318 49 N CA 0.429 53.482 53.050 0.005 0.000 0.935 49 N CB 0.157 38.642 38.487 -0.005 0.000 1.061 49 N HN 0.509 nan 8.380 nan 0.000 0.462 50 H N -1.611 117.395 119.070 -0.108 0.000 2.901 50 H HA 0.328 4.884 4.556 -0.000 0.000 0.227 50 H C -1.156 174.044 175.328 -0.214 0.000 1.390 50 H CA -0.377 55.569 56.048 -0.170 0.000 1.120 50 H CB 0.057 29.762 29.762 -0.094 0.000 2.131 50 H HN 0.445 nan 8.280 nan 0.000 0.549 51 T N -2.975 111.460 114.554 -0.197 0.000 2.933 51 T HA 0.293 4.643 4.350 -0.000 0.000 0.305 51 T C -0.359 174.219 174.700 -0.204 0.000 1.092 51 T CA -0.965 61.030 62.100 -0.175 0.000 1.008 51 T CB 1.141 69.995 68.868 -0.023 0.000 1.102 51 T HN 0.164 nan 8.240 nan 0.000 0.469 52 W N 1.745 123.032 121.300 -0.022 0.000 2.158 52 W HA 0.450 5.110 4.660 -0.000 0.000 0.339 52 W C 0.789 177.296 176.519 -0.021 0.000 1.294 52 W CA -1.038 56.288 57.345 -0.033 0.000 1.231 52 W CB 0.310 29.760 29.460 -0.017 0.000 1.143 52 W HN 0.557 nan 8.180 nan 0.000 0.571 53 L N 4.251 125.618 121.223 0.240 0.000 2.503 53 L HA 0.001 4.341 4.340 -0.000 0.000 0.287 53 L C -1.650 175.285 176.870 0.109 0.000 1.252 53 L CA -1.534 53.378 54.840 0.120 0.000 0.835 53 L CB -0.325 41.781 42.059 0.077 0.000 1.099 53 L HN 0.103 nan 8.230 nan 0.000 0.516 54 P HA 0.188 nan 4.420 nan 0.000 0.271 54 P C -0.962 176.340 177.300 0.003 0.000 1.216 54 P CA 0.057 63.181 63.100 0.040 0.000 0.771 54 P CB 1.206 32.917 31.700 0.017 0.000 0.864 55 V N 2.019 121.946 119.914 0.023 0.000 3.077 55 V HA 0.623 4.743 4.120 -0.000 0.000 0.299 55 V C -0.983 175.110 176.094 -0.002 0.000 1.276 55 V CA -0.321 61.941 62.300 -0.064 0.000 0.993 55 V CB 2.390 34.116 31.823 -0.162 0.000 1.076 55 V HN 0.747 nan 8.190 nan 0.000 0.434 56 S N 2.390 118.009 115.700 -0.135 0.000 2.671 56 S HA 0.653 5.123 4.470 -0.000 0.000 0.299 56 S C -0.538 173.848 174.600 -0.356 0.000 1.116 56 S CA -0.034 58.129 58.200 -0.062 0.000 0.912 56 S CB 1.880 65.054 63.200 -0.043 0.000 1.130 56 S HN 0.983 nan 8.310 nan 0.000 0.501 57 D N -0.849 119.403 120.400 -0.246 0.000 2.587 57 D HA 0.204 4.843 4.640 -0.000 0.000 0.233 57 D C -0.086 176.023 176.300 -0.318 0.000 1.213 57 D CA -0.324 53.454 54.000 -0.370 0.000 0.827 57 D CB -0.172 40.464 40.800 -0.274 0.000 1.006 57 D HN 0.397 nan 8.370 nan 0.000 0.490 58 D N 0.796 121.022 120.400 -0.291 0.000 2.269 58 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 58 D C 2.032 177.969 176.300 -0.606 0.000 0.963 58 D CA 1.064 54.854 54.000 -0.350 0.000 0.864 58 D CB -0.121 40.551 40.800 -0.213 0.000 0.936 58 D HN 0.427 nan 8.370 nan 0.000 0.505 59 A N -0.249 122.279 122.820 -0.487 0.000 2.121 59 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 59 A C 1.043 178.225 177.584 -0.670 0.000 1.154 59 A CA 0.354 52.062 52.037 -0.549 0.000 0.679 59 A CB -0.157 18.663 19.000 -0.299 0.000 0.795 59 A HN 0.274 nan 8.150 nan 0.000 0.458 60 c N 0.293 118.546 118.600 -0.578 0.000 2.239 60 c HA 0.620 5.190 4.570 -0.000 0.000 0.325 60 c C -0.428 173.391 174.090 -0.452 0.000 1.231 60 c CA -1.001 55.078 56.329 -0.416 0.000 1.652 60 c CB -1.712 40.654 42.510 -0.241 0.000 2.284 60 c HN 0.491 nan 8.230 nan 0.000 0.499 61 Y N 1.172 121.338 120.300 -0.223 0.000 2.488 61 Y HA 0.504 5.054 4.550 -0.000 0.000 0.325 61 Y C 1.105 177.114 175.900 0.182 0.000 1.204 61 Y CA -0.887 57.159 58.100 -0.090 0.000 1.229 61 Y CB 0.752 39.033 38.460 -0.297 0.000 1.274 61 Y HN 0.479 nan 8.280 nan 0.000 0.493 62 R N 1.291 122.058 120.500 0.444 0.000 2.643 62 R HA 0.050 4.390 4.340 -0.000 0.000 0.270 62 R C -0.257 176.368 176.300 0.542 0.000 1.061 62 R CA -0.544 55.783 56.100 0.377 0.000 1.107 62 R CB 0.364 30.741 30.300 0.130 0.000 0.999 62 R HN 0.583 nan 8.270 nan 0.000 0.460 63 E N 1.878 122.379 120.200 0.502 0.000 2.413 63 E HA -0.030 4.320 4.350 -0.000 0.000 0.263 63 E C 0.077 176.856 176.600 0.299 0.000 1.015 63 E CA 0.524 57.134 56.400 0.350 0.000 0.916 63 E CB 0.896 30.643 29.700 0.077 0.000 0.947 63 E HN 0.562 nan 8.360 nan 0.000 0.440 64 T N -0.921 113.733 114.554 0.167 0.000 2.952 64 T HA 0.464 4.814 4.350 -0.000 0.000 0.286 64 T C 0.323 175.044 174.700 0.036 0.000 1.024 64 T CA -0.890 61.295 62.100 0.141 0.000 1.029 64 T CB 1.022 69.984 68.868 0.157 0.000 1.094 64 T HN 0.403 nan 8.240 nan 0.000 0.515 65 c N 2.127 120.740 118.600 0.022 0.000 2.351 65 c HA 0.640 5.210 4.570 -0.000 0.000 0.359 65 c C -2.075 172.155 174.090 0.233 0.000 1.193 65 c CA -1.094 55.163 56.329 -0.120 0.000 2.270 65 c CB 0.484 42.496 42.510 -0.829 0.000 2.369 65 c HN 0.745 nan 8.230 nan 0.000 0.553 66 P HA 0.033 nan 4.420 nan 0.000 0.269 66 P C -0.810 176.876 177.300 0.643 0.000 1.209 66 P CA -0.051 63.276 63.100 0.379 0.000 0.776 66 P CB 0.169 32.054 31.700 0.308 0.000 0.876 67 Y N 3.357 123.863 120.300 0.345 0.000 2.597 67 Y HA 0.163 4.713 4.550 -0.000 0.000 0.336 67 Y C -0.171 175.947 175.900 0.362 0.000 1.216 67 Y CA 0.226 58.544 58.100 0.365 0.000 1.463 67 Y CB -0.022 38.488 38.460 0.083 0.000 1.303 67 Y HN 0.197 nan 8.280 nan 0.000 0.576 68 I N 8.127 128.472 120.570 -0.374 0.000 2.411 68 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 68 I C -0.257 175.387 176.117 -0.789 0.000 1.012 68 I CA -0.809 60.203 61.300 -0.480 0.000 1.119 68 I CB 1.116 38.917 38.000 -0.332 0.000 1.261 68 I HN 0.586 nan 8.210 nan 0.000 0.448 69 R N 3.673 123.787 120.500 -0.644 0.000 2.590 69 R HA 0.112 4.452 4.340 -0.000 0.000 0.274 69 R C -0.647 175.565 176.300 -0.146 0.000 1.061 69 R CA -0.641 55.254 56.100 -0.341 0.000 1.081 69 R CB 0.327 30.566 30.300 -0.102 0.000 0.984 69 R HN 0.432 nan 8.270 nan 0.000 0.448 70 D N 4.088 124.454 120.400 -0.056 0.000 2.533 70 D HA 0.013 4.653 4.640 -0.000 0.000 0.236 70 D C -2.111 174.177 176.300 -0.019 0.000 1.137 70 D CA -0.707 53.283 54.000 -0.017 0.000 0.867 70 D CB 0.093 40.891 40.800 -0.004 0.000 1.170 70 D HN 0.177 nan 8.370 nan 0.000 0.474 71 P HA -0.035 nan 4.420 nan 0.000 0.267 71 P C -0.069 177.183 177.300 -0.081 0.000 1.201 71 P CA -0.618 62.454 63.100 -0.047 0.000 0.775 71 P CB 0.410 32.079 31.700 -0.052 0.000 0.854 72 L N 3.743 124.907 121.223 -0.099 0.000 2.540 72 L HA 0.015 4.355 4.340 -0.000 0.000 0.276 72 L C 0.827 177.568 176.870 -0.214 0.000 1.212 72 L CA 0.756 55.522 54.840 -0.123 0.000 0.893 72 L CB -1.182 40.817 42.059 -0.101 0.000 1.138 72 L HN 0.465 nan 8.230 nan 0.000 0.491 73 N N 2.472 121.010 118.700 -0.269 0.000 2.800 73 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 73 N C 0.169 175.452 175.510 -0.379 0.000 1.078 73 N CA 1.074 53.827 53.050 -0.496 0.000 0.804 73 N CB -1.417 36.439 38.487 -1.052 0.000 1.135 73 N HN 0.906 nan 8.380 nan 0.000 0.565 74 G N -0.781 107.905 108.800 -0.190 0.000 3.166 74 G HA2 0.704 4.663 3.960 -0.000 0.000 0.267 74 G HA3 0.704 4.663 3.960 -0.000 0.000 0.267 74 G C -1.359 173.520 174.900 -0.034 0.000 1.256 74 G CA -0.267 44.778 45.100 -0.090 0.000 0.859 74 G HN 0.076 nan 8.290 nan 0.000 0.590 75 Q N -1.064 118.745 119.800 0.015 0.000 2.281 75 Q HA 0.547 4.887 4.340 -0.000 0.000 0.263 75 Q C -1.267 174.718 176.000 -0.026 0.000 0.989 75 Q CA -0.698 55.107 55.803 0.003 0.000 0.852 75 Q CB 2.362 31.102 28.738 0.004 0.000 1.337 75 Q HN 0.815 nan 8.270 nan 0.000 0.418 76 A N 2.386 125.149 122.820 -0.094 0.000 2.322 76 A HA 0.581 4.901 4.320 -0.000 0.000 0.327 76 A C -0.408 177.031 177.584 -0.242 0.000 1.394 76 A CA -0.494 51.350 52.037 -0.322 0.000 0.921 76 A CB 0.170 18.996 19.000 -0.291 0.000 1.153 76 A HN 0.464 nan 8.150 nan 0.000 0.523 77 V N 1.026 120.787 119.914 -0.255 0.000 2.370 77 V HA 0.662 4.782 4.120 -0.000 0.000 0.283 77 V C -2.979 173.027 176.094 -0.146 0.000 1.023 77 V CA -2.618 59.606 62.300 -0.126 0.000 0.857 77 V CB 1.245 33.025 31.823 -0.071 0.000 0.985 77 V HN 0.533 nan 8.190 nan 0.000 0.443 78 P HA 0.319 nan 4.420 nan 0.000 0.268 78 P C 0.368 177.664 177.300 -0.006 0.000 1.204 78 P CA 0.171 63.243 63.100 -0.047 0.000 0.768 78 P CB 1.409 33.150 31.700 0.068 0.000 0.842 79 A N 3.479 126.316 122.820 0.028 0.000 2.308 79 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 79 A C 0.961 178.587 177.584 0.070 0.000 1.216 79 A CA 0.412 52.479 52.037 0.050 0.000 0.864 79 A CB -0.408 18.658 19.000 0.109 0.000 0.902 79 A HN 0.538 nan 8.150 nan 0.000 0.499 80 N N -0.777 117.966 118.700 0.071 0.000 2.184 80 N HA 0.167 4.907 4.740 -0.000 0.000 0.234 80 N C 0.717 176.166 175.510 -0.102 0.000 1.282 80 N CA 0.554 53.622 53.050 0.029 0.000 0.877 80 N CB 1.117 39.722 38.487 0.197 0.000 1.184 80 N HN 0.484 nan 8.380 nan 0.000 0.510 81 G N 1.460 110.238 108.800 -0.036 0.000 2.176 81 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 81 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 81 G C -0.024 174.859 174.900 -0.028 0.000 1.024 81 G CA 1.121 46.202 45.100 -0.032 0.000 0.755 81 G HN 0.456 nan 8.290 nan 0.000 0.507 82 T N -2.434 112.134 114.554 0.023 0.000 2.893 82 T HA 0.463 4.813 4.350 -0.000 0.000 0.337 82 T C -0.258 174.601 174.700 0.265 0.000 1.587 82 T CA -0.359 61.798 62.100 0.096 0.000 1.066 82 T CB 0.784 69.567 68.868 -0.142 0.000 1.414 82 T HN 0.278 nan 8.240 nan 0.000 0.488 83 Y N 1.232 121.592 120.300 0.100 0.000 2.468 83 Y HA 0.382 4.932 4.550 -0.000 0.000 0.268 83 Y C 1.301 177.239 175.900 0.064 0.000 1.177 83 Y CA -0.465 57.722 58.100 0.145 0.000 1.265 83 Y CB 0.226 38.793 38.460 0.179 0.000 1.103 83 Y HN 0.527 nan 8.280 nan 0.000 0.522 84 E N 0.901 121.233 120.200 0.219 0.000 2.398 84 E HA 0.068 4.418 4.350 -0.000 0.000 0.263 84 E C -0.176 176.510 176.600 0.143 0.000 1.046 84 E CA -0.556 55.949 56.400 0.175 0.000 0.908 84 E CB 0.473 30.244 29.700 0.119 0.000 0.963 84 E HN 0.220 nan 8.360 nan 0.000 0.431 85 F N 0.351 120.322 119.950 0.036 0.000 2.602 85 F HA 0.301 4.828 4.527 -0.000 0.000 0.367 85 F C 1.249 177.008 175.800 -0.069 0.000 1.126 85 F CA 0.421 58.386 58.000 -0.059 0.000 1.321 85 F CB 0.356 39.289 39.000 -0.112 0.000 1.094 85 F HN 0.575 nan 8.300 nan 0.000 0.594 86 G N 2.040 110.755 108.800 -0.141 0.000 2.307 86 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.210 86 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.210 86 G C -0.336 174.219 174.900 -0.576 0.000 1.005 86 G CA -0.108 44.714 45.100 -0.463 0.000 0.634 86 G HN 0.816 nan 8.290 nan 0.000 0.496 87 Y N 1.966 122.242 120.300 -0.039 0.000 2.568 87 Y HA 0.719 5.269 4.550 -0.000 0.000 0.327 87 Y C 0.694 176.671 175.900 0.129 0.000 1.163 87 Y CA -0.368 57.746 58.100 0.024 0.000 1.219 87 Y CB 1.085 39.550 38.460 0.008 0.000 1.308 87 Y HN 0.418 nan 8.280 nan 0.000 0.503 88 Q N 0.817 120.823 119.800 0.344 0.000 2.552 88 Q HA 0.683 5.023 4.340 -0.000 0.000 0.289 88 Q C -1.671 174.485 176.000 0.260 0.000 1.097 88 Q CA -1.309 54.730 55.803 0.394 0.000 0.812 88 Q CB 2.900 31.909 28.738 0.453 0.000 1.460 88 Q HN 0.754 nan 8.270 nan 0.000 0.452 89 M N 1.299 120.990 119.600 0.151 0.000 2.393 89 M HA 0.378 4.858 4.480 -0.000 0.000 0.316 89 M C -1.658 174.507 176.300 -0.227 0.000 1.087 89 M CA -0.320 54.867 55.300 -0.189 0.000 0.937 89 M CB 1.940 34.164 32.600 -0.627 0.000 1.668 89 M HN 0.727 nan 8.290 nan 0.000 0.438 90 H N 3.655 122.485 119.070 -0.399 0.000 2.492 90 H HA 0.518 5.073 4.556 -0.000 0.000 0.345 90 H C -1.885 173.133 175.328 -0.517 0.000 1.136 90 H CA -0.336 55.547 56.048 -0.275 0.000 1.202 90 H CB 0.964 30.650 29.762 -0.126 0.000 1.524 90 H HN 0.714 nan 8.280 nan 0.000 0.506 91 F N 4.392 124.184 119.950 -0.263 0.000 2.493 91 F HA 0.437 4.964 4.527 -0.000 0.000 0.329 91 F C 0.009 175.777 175.800 -0.053 0.000 1.126 91 F CA -0.589 57.329 58.000 -0.137 0.000 0.937 91 F CB 1.462 40.343 39.000 -0.198 0.000 1.146 91 F HN 0.272 nan 8.300 nan 0.000 0.442 92 I N 2.632 123.307 120.570 0.174 0.000 2.545 92 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 92 I C -1.045 175.126 176.117 0.089 0.000 1.040 92 I CA -0.563 60.820 61.300 0.140 0.000 1.068 92 I CB 1.939 40.014 38.000 0.125 0.000 1.251 92 I HN 0.519 nan 8.210 nan 0.000 0.424 93 c N 4.719 123.369 118.600 0.083 0.000 2.355 93 c HA 0.357 4.927 4.570 -0.000 0.000 0.332 93 c C 0.666 174.808 174.090 0.086 0.000 1.255 93 c CA -0.685 55.682 56.329 0.065 0.000 1.792 93 c CB 0.386 42.949 42.510 0.089 0.000 2.300 93 c HN 0.799 nan 8.230 nan 0.000 0.515 94 N N 1.040 119.774 118.700 0.056 0.000 2.255 94 N HA 0.360 5.099 4.740 -0.000 0.000 0.253 94 N C 0.197 175.825 175.510 0.196 0.000 1.313 94 N CA -0.156 52.948 53.050 0.091 0.000 0.912 94 N CB 0.308 38.807 38.487 0.020 0.000 1.145 94 N HN 0.842 nan 8.380 nan 0.000 0.511 95 E N -0.299 120.006 120.200 0.175 0.000 2.384 95 E HA 0.334 4.684 4.350 -0.000 0.000 0.266 95 E C 1.042 177.763 176.600 0.201 0.000 1.012 95 E CA -0.057 56.436 56.400 0.155 0.000 0.901 95 E CB -0.352 29.408 29.700 0.099 0.000 0.967 95 E HN 0.833 nan 8.360 nan 0.000 0.435 96 G N 0.729 109.585 108.800 0.093 0.000 2.147 96 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 96 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 96 G C -0.150 174.600 174.900 -0.250 0.000 1.005 96 G CA 0.680 45.741 45.100 -0.064 0.000 0.713 96 G HN 0.810 nan 8.290 nan 0.000 0.515 97 Y N -0.988 119.361 120.300 0.082 0.000 2.524 97 Y HA 0.637 5.187 4.550 -0.000 0.000 0.347 97 Y C 0.009 175.990 175.900 0.136 0.000 1.005 97 Y CA -1.307 56.835 58.100 0.071 0.000 1.025 97 Y CB 1.751 40.208 38.460 -0.005 0.000 1.275 97 Y HN 0.426 nan 8.280 nan 0.000 0.460 98 Y N 0.673 121.061 120.300 0.147 0.000 2.499 98 Y HA 0.751 5.300 4.550 -0.000 0.000 0.347 98 Y C -1.474 174.460 175.900 0.057 0.000 0.987 98 Y CA -1.840 56.305 58.100 0.076 0.000 1.044 98 Y CB 1.012 39.490 38.460 0.030 0.000 1.245 98 Y HN 0.630 nan 8.280 nan 0.000 0.461 99 L N 4.862 126.139 121.223 0.090 0.000 2.395 99 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 99 L C -0.633 176.236 176.870 -0.002 0.000 1.133 99 L CA -0.798 54.026 54.840 -0.026 0.000 0.812 99 L CB 0.723 42.778 42.059 -0.006 0.000 1.125 99 L HN 0.794 nan 8.230 nan 0.000 0.452 100 I N 2.315 122.828 120.570 -0.095 0.000 2.410 100 I HA 0.838 5.008 4.170 -0.000 0.000 0.286 100 I C 0.085 176.137 176.117 -0.109 0.000 1.009 100 I CA -0.059 61.209 61.300 -0.053 0.000 1.111 100 I CB 1.393 39.362 38.000 -0.050 0.000 1.262 100 I HN 0.800 nan 8.210 nan 0.000 0.443 101 G N 3.914 112.660 108.800 -0.089 0.000 2.884 101 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.261 101 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.261 101 G C -0.311 174.481 174.900 -0.179 0.000 1.025 101 G CA -0.115 44.913 45.100 -0.121 0.000 1.228 101 G HN 1.233 nan 8.290 nan 0.000 0.558 102 E N -0.608 119.504 120.200 -0.146 0.000 6.582 102 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 102 E C 1.029 177.513 176.600 -0.194 0.000 1.234 102 E CA 0.876 57.175 56.400 -0.169 0.000 1.476 102 E CB -0.637 28.945 29.700 -0.197 0.000 0.955 102 E HN 1.083 nan 8.360 nan 0.000 0.300 103 E N 2.683 122.805 120.200 -0.130 0.000 2.502 103 E HA 0.187 4.537 4.350 -0.000 0.000 0.194 103 E C 0.601 177.155 176.600 -0.077 0.000 1.062 103 E CA 0.260 56.598 56.400 -0.104 0.000 0.867 103 E CB 0.611 30.223 29.700 -0.147 0.000 0.888 103 E HN 0.436 nan 8.360 nan 0.000 0.510 104 I N 1.277 121.804 120.570 -0.071 0.000 2.619 104 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 104 I C -1.334 174.709 176.117 -0.124 0.000 1.100 104 I CA -1.026 60.244 61.300 -0.051 0.000 1.043 104 I CB 2.248 40.217 38.000 -0.052 0.000 1.239 104 I HN 0.080 nan 8.210 nan 0.000 0.420 105 L N 6.913 128.122 121.223 -0.022 0.000 2.376 105 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 105 L C -1.103 175.909 176.870 0.237 0.000 0.987 105 L CA -0.632 54.195 54.840 -0.021 0.000 0.828 105 L CB 1.652 43.729 42.059 0.029 0.000 1.249 105 L HN 0.465 nan 8.230 nan 0.000 0.409 106 Y N 1.530 122.003 120.300 0.289 0.000 2.359 106 Y HA 0.104 4.654 4.550 -0.000 0.000 0.330 106 Y C 0.733 176.831 175.900 0.330 0.000 1.143 106 Y CA -0.594 57.667 58.100 0.269 0.000 1.318 106 Y CB 1.262 39.803 38.460 0.136 0.000 1.234 106 Y HN 0.508 nan 8.280 nan 0.000 0.522 107 c N 5.409 124.191 118.600 0.303 0.000 2.200 107 c HA 0.363 4.933 4.570 -0.000 0.000 0.328 107 c C -0.209 173.864 174.090 -0.029 0.000 1.148 107 c CA -0.511 55.698 56.329 -0.201 0.000 1.624 107 c CB -1.920 40.191 42.510 -0.665 0.000 2.167 107 c HN 0.847 nan 8.230 nan 0.000 0.484 108 E N 2.896 123.101 120.200 0.008 0.000 2.222 108 E HA 0.493 4.843 4.350 -0.000 0.000 0.267 108 E C -1.015 175.574 176.600 -0.018 0.000 0.963 108 E CA -0.793 55.632 56.400 0.041 0.000 0.837 108 E CB 1.475 31.213 29.700 0.063 0.000 1.183 108 E HN 0.563 nan 8.360 nan 0.000 0.403 109 L N 2.364 123.558 121.223 -0.048 0.000 2.265 109 L HA 0.263 4.603 4.340 -0.000 0.000 0.288 109 L C -1.145 175.635 176.870 -0.149 0.000 1.058 109 L CA -0.283 54.427 54.840 -0.217 0.000 0.809 109 L CB 0.330 42.048 42.059 -0.568 0.000 1.179 109 L HN 0.273 nan 8.230 nan 0.000 0.429 110 K N 4.972 125.294 120.400 -0.129 0.000 2.521 110 K HA 0.626 4.946 4.320 -0.000 0.000 0.248 110 K C 0.514 177.059 176.600 -0.091 0.000 0.978 110 K CA 0.198 56.434 56.287 -0.085 0.000 0.947 110 K CB 1.011 33.482 32.500 -0.049 0.000 1.165 110 K HN 0.868 nan 8.250 nan 0.000 0.445 111 G N 2.401 111.147 108.800 -0.090 0.000 2.557 111 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.292 111 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.292 111 G C 0.829 175.667 174.900 -0.103 0.000 1.162 111 G CA 0.479 45.533 45.100 -0.077 0.000 0.964 111 G HN 0.404 nan 8.290 nan 0.000 0.541 112 S N -0.286 115.364 115.700 -0.084 0.000 2.503 112 S HA 0.469 4.939 4.470 -0.000 0.000 0.215 112 S C 0.672 175.207 174.600 -0.108 0.000 1.003 112 S CA 0.809 58.959 58.200 -0.084 0.000 0.910 112 S CB 0.663 63.837 63.200 -0.043 0.000 0.790 112 S HN 0.771 nan 8.310 nan 0.000 0.514 113 V N 1.684 121.534 119.914 -0.107 0.000 2.630 113 V HA 0.773 4.893 4.120 -0.000 0.000 0.305 113 V C -0.088 175.927 176.094 -0.133 0.000 1.046 113 V CA -1.121 61.116 62.300 -0.106 0.000 0.934 113 V CB 1.452 33.231 31.823 -0.073 0.000 1.003 113 V HN 0.268 nan 8.190 nan 0.000 0.451 114 A N 5.533 128.276 122.820 -0.128 0.000 2.276 114 A HA 0.908 5.228 4.320 -0.000 0.000 0.316 114 A C -0.487 176.994 177.584 -0.171 0.000 1.229 114 A CA -0.453 51.501 52.037 -0.138 0.000 0.851 114 A CB 0.425 19.376 19.000 -0.081 0.000 1.165 114 A HN 0.965 nan 8.150 nan 0.000 0.513 115 I N -2.636 117.821 120.570 -0.189 0.000 3.174 115 I HA 0.733 4.903 4.170 -0.000 0.000 0.313 115 I C -1.174 174.806 176.117 -0.228 0.000 1.155 115 I CA -1.528 59.660 61.300 -0.187 0.000 0.977 115 I CB 1.618 39.593 38.000 -0.041 0.000 1.248 115 I HN 0.668 nan 8.210 nan 0.000 0.453 116 W N 1.217 122.550 121.300 0.055 0.000 2.316 116 W HA 0.406 5.066 4.660 0.000 0.000 0.321 116 W C 1.337 177.876 176.519 0.034 0.000 1.203 116 W CA -0.543 56.832 57.345 0.050 0.000 1.214 116 W CB 1.549 31.032 29.460 0.039 0.000 1.169 116 W HN 0.639 nan 8.180 nan 0.000 0.561 117 S N 1.411 117.309 115.700 0.330 0.000 2.786 117 S HA 0.483 4.953 4.470 -0.000 0.000 0.223 117 S C 0.403 175.058 174.600 0.093 0.000 0.956 117 S CA 0.123 58.427 58.200 0.173 0.000 0.961 117 S CB -0.536 62.761 63.200 0.162 0.000 0.784 117 S HN 0.749 nan 8.310 nan 0.000 0.519 118 G N 0.197 109.062 108.800 0.109 0.000 2.328 118 G HA2 0.336 4.296 3.960 -0.000 0.000 0.295 118 G HA3 0.336 4.296 3.960 -0.000 0.000 0.295 118 G C -1.894 172.991 174.900 -0.025 0.000 1.413 118 G CA -1.143 43.964 45.100 0.012 0.000 0.817 118 G HN 0.224 nan 8.290 nan 0.000 0.546 119 K N 0.788 121.138 120.400 -0.084 0.000 2.276 119 K HA 0.504 4.824 4.320 -0.000 0.000 0.283 119 K C -2.121 174.324 176.600 -0.258 0.000 1.044 119 K CA -1.387 54.824 56.287 -0.127 0.000 0.944 119 K CB 0.808 33.244 32.500 -0.106 0.000 1.012 119 K HN 0.147 nan 8.250 nan 0.000 0.472 120 P HA 0.032 nan 4.420 nan 0.000 0.265 120 P C -2.496 174.468 177.300 -0.560 0.000 1.187 120 P CA -0.776 61.983 63.100 -0.569 0.000 0.766 120 P CB 0.097 31.584 31.700 -0.355 0.000 0.820 121 P HA 0.220 nan 4.420 nan 0.000 0.275 121 P C -0.382 176.705 177.300 -0.355 0.000 1.266 121 P CA -0.054 62.735 63.100 -0.518 0.000 0.793 121 P CB 0.480 31.832 31.700 -0.580 0.000 1.074 122 I N -0.249 120.171 120.570 -0.251 0.000 2.607 122 I HA 0.241 4.411 4.170 -0.000 0.000 0.305 122 I C -0.210 175.791 176.117 -0.194 0.000 0.995 122 I CA -0.650 60.532 61.300 -0.197 0.000 1.148 122 I CB 1.297 39.197 38.000 -0.167 0.000 1.323 122 I HN 0.254 nan 8.210 nan 0.000 0.461 123 c N 3.955 122.452 118.600 -0.171 0.000 2.271 123 c HA 0.441 5.011 4.570 -0.000 0.000 0.323 123 c C 0.495 174.517 174.090 -0.113 0.000 1.245 123 c CA -0.412 55.824 56.329 -0.156 0.000 1.548 123 c CB 0.441 42.855 42.510 -0.161 0.000 2.214 123 c HN 0.671 nan 8.230 nan 0.000 0.477 124 E N 1.502 121.526 120.200 -0.293 0.000 2.222 124 E HA 0.246 4.595 4.350 -0.000 0.000 0.272 124 E C 0.725 177.265 176.600 -0.100 0.000 0.982 124 E CA -0.366 55.824 56.400 -0.350 0.000 0.842 124 E CB 0.744 29.895 29.700 -0.916 0.000 1.144 124 E HN 0.535 nan 8.360 nan 0.000 0.397 125 K N 2.382 122.753 120.400 -0.049 0.000 2.525 125 K HA 0.087 4.407 4.320 -0.000 0.000 0.192 125 K C -0.166 176.295 176.600 -0.233 0.000 1.029 125 K CA 0.237 56.338 56.287 -0.309 0.000 1.029 125 K CB -0.120 32.300 32.500 -0.133 0.000 0.814 125 K HN 0.451 nan 8.250 nan 0.000 0.503 126 V N 0.000 119.997 119.914 0.138 0.000 2.409 126 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 126 V CA 0.000 62.408 62.300 0.180 0.000 1.235 126 V CB 0.000 31.834 31.823 0.018 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556