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 2d3k_1_B DATA FIRST_RESID 4 DATA SEQUENCE MFKYKQVIVA RADLKLSKGK LAAQVAHGAV TAAFEAYKKK REWFEAWFRE DATA SEQUENCE GQKKVVVKVE SEEELFKLKA EAEKLGLPNA LIRDAGLTEI PPGTVTVLAV DATA SEQUENCE GPAPEEIVDK VTGNLKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.055 176.300 -0.409 0.000 1.140 4 M CA 0.000 55.121 55.300 -0.299 0.000 0.988 4 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 5 F N 2.452 122.410 119.950 0.013 0.000 2.332 5 F HA 0.453 4.981 4.527 0.001 0.000 0.368 5 F C 0.672 176.488 175.800 0.028 0.000 1.110 5 F CA -0.387 57.636 58.000 0.039 0.000 1.087 5 F CB 1.191 40.211 39.000 0.033 0.000 1.235 5 F HN 0.504 nan 8.300 nan 0.000 0.470 6 K N 2.137 122.661 120.400 0.206 0.000 2.356 6 K HA 0.119 4.439 4.320 0.001 0.000 0.195 6 K C -0.554 175.924 176.600 -0.204 0.000 1.037 6 K CA 0.591 56.886 56.287 0.013 0.000 1.014 6 K CB 0.372 32.886 32.500 0.025 0.000 0.815 6 K HN 0.439 nan 8.250 nan 0.000 0.507 7 Y N 1.045 121.426 120.300 0.135 0.000 2.562 7 Y HA 0.314 4.864 4.550 0.001 0.000 0.343 7 Y C -0.305 175.721 175.900 0.210 0.000 1.025 7 Y CA -1.041 57.127 58.100 0.113 0.000 1.082 7 Y CB 1.943 40.518 38.460 0.193 0.000 1.264 7 Y HN -0.177 nan 8.280 nan 0.000 0.478 8 K N 0.430 120.957 120.400 0.212 0.000 2.642 8 K HA 0.448 4.768 4.320 0.001 0.000 0.290 8 K C -2.123 174.436 176.600 -0.068 0.000 1.006 8 K CA -1.182 55.214 56.287 0.182 0.000 0.869 8 K CB 2.158 34.692 32.500 0.057 0.000 1.499 8 K HN 0.623 nan 8.250 nan 0.000 0.403 9 Q N 1.908 121.721 119.800 0.022 0.000 2.321 9 Q HA 0.466 4.807 4.340 0.001 0.000 0.270 9 Q C -1.751 174.243 176.000 -0.010 0.000 1.032 9 Q CA -0.935 54.800 55.803 -0.114 0.000 0.784 9 Q CB 2.346 30.988 28.738 -0.161 0.000 1.264 9 Q HN 0.494 nan 8.270 nan 0.000 0.448 10 V N 5.503 125.392 119.914 -0.042 0.000 2.417 10 V HA 0.437 4.557 4.120 0.001 0.000 0.291 10 V C -0.618 175.466 176.094 -0.016 0.000 1.024 10 V CA -0.643 61.644 62.300 -0.023 0.000 0.861 10 V CB 1.517 33.318 31.823 -0.036 0.000 0.985 10 V HN 0.687 nan 8.190 nan 0.000 0.436 11 I N 5.628 126.197 120.570 -0.001 0.000 2.330 11 I HA 0.367 4.538 4.170 0.001 0.000 0.289 11 I C -0.072 176.041 176.117 -0.007 0.000 1.001 11 I CA -0.241 61.060 61.300 0.002 0.000 1.193 11 I CB 1.744 39.756 38.000 0.020 0.000 1.345 11 I HN 0.268 nan 8.210 nan 0.000 0.461 12 V N 6.079 125.985 119.914 -0.015 0.000 2.385 12 V HA 0.739 4.860 4.120 0.001 0.000 0.269 12 V C 0.474 176.557 176.094 -0.018 0.000 1.043 12 V CA -0.484 61.804 62.300 -0.019 0.000 0.906 12 V CB 0.865 32.672 31.823 -0.027 0.000 0.995 12 V HN 0.825 nan 8.190 nan 0.000 0.467 13 A N 5.457 128.270 122.820 -0.012 0.000 2.340 13 A HA 0.729 5.049 4.320 0.001 0.000 0.331 13 A C 0.037 177.617 177.584 -0.007 0.000 1.140 13 A CA -0.906 51.126 52.037 -0.009 0.000 0.801 13 A CB 0.913 19.911 19.000 -0.004 0.000 1.234 13 A HN 0.794 nan 8.150 nan 0.000 0.469 14 R N 1.689 122.186 120.500 -0.005 0.000 2.248 14 R HA 0.306 4.647 4.340 0.001 0.000 0.337 14 R C 1.007 177.310 176.300 0.005 0.000 1.085 14 R CA 0.379 56.480 56.100 0.001 0.000 0.934 14 R CB 0.894 31.197 30.300 0.006 0.000 1.034 14 R HN 0.813 nan 8.270 nan 0.000 0.465 15 A N 3.231 126.054 122.820 0.004 0.000 2.119 15 A HA -0.140 4.181 4.320 0.001 0.000 0.217 15 A C 1.507 179.095 177.584 0.007 0.000 1.153 15 A CA 1.137 53.177 52.037 0.005 0.000 0.692 15 A CB -0.064 18.938 19.000 0.003 0.000 0.799 15 A HN 0.822 nan 8.150 nan 0.000 0.458 16 D N 0.288 120.694 120.400 0.010 0.000 2.348 16 D HA -0.099 4.541 4.640 0.001 0.000 0.216 16 D C 1.513 177.821 176.300 0.014 0.000 0.970 16 D CA 0.542 54.550 54.000 0.013 0.000 0.889 16 D CB -0.367 40.443 40.800 0.017 0.000 0.912 16 D HN 0.497 nan 8.370 nan 0.000 0.524 17 L N -0.271 120.960 121.223 0.014 0.000 2.418 17 L HA 0.059 4.399 4.340 0.001 0.000 0.218 17 L C 0.772 177.649 176.870 0.012 0.000 1.125 17 L CA 0.099 54.948 54.840 0.015 0.000 0.835 17 L CB -0.401 41.669 42.059 0.017 0.000 0.953 17 L HN -0.118 nan 8.230 nan 0.000 0.454 18 K N 0.937 121.343 120.400 0.010 0.000 3.077 18 K HA -0.181 4.140 4.320 0.001 0.000 0.264 18 K C -0.239 176.365 176.600 0.007 0.000 1.008 18 K CA 0.225 56.516 56.287 0.007 0.000 0.740 18 K CB -1.881 30.624 32.500 0.008 0.000 1.273 18 K HN 0.298 nan 8.250 nan 0.000 0.477 19 L N 1.193 122.420 121.223 0.007 0.000 2.483 19 L HA 0.029 4.370 4.340 0.001 0.000 0.276 19 L C 1.479 178.352 176.870 0.004 0.000 1.213 19 L CA -0.010 54.834 54.840 0.007 0.000 0.843 19 L CB 0.516 42.580 42.059 0.007 0.000 1.107 19 L HN 0.300 nan 8.230 nan 0.000 0.487 20 S N 1.540 117.242 115.700 0.003 0.000 2.596 20 S HA 0.030 4.500 4.470 0.001 0.000 0.260 20 S C 0.930 175.529 174.600 -0.003 0.000 1.336 20 S CA -0.457 57.743 58.200 0.001 0.000 0.993 20 S CB 0.935 64.136 63.200 0.001 0.000 0.923 20 S HN 0.701 nan 8.310 nan 0.000 0.567 21 K N 0.989 121.386 120.400 -0.004 0.000 2.063 21 K HA -0.088 4.232 4.320 0.001 0.000 0.208 21 K C 2.150 178.744 176.600 -0.010 0.000 1.048 21 K CA 1.496 57.779 56.287 -0.007 0.000 0.928 21 K CB -1.094 31.402 32.500 -0.006 0.000 0.713 21 K HN 0.831 nan 8.250 nan 0.000 0.442 22 G N 0.906 109.700 108.800 -0.009 0.000 2.394 22 G HA2 -0.205 3.755 3.960 0.001 0.000 0.215 22 G HA3 -0.205 3.755 3.960 0.001 0.000 0.215 22 G C 1.186 176.074 174.900 -0.020 0.000 1.165 22 G CA 0.559 45.650 45.100 -0.014 0.000 0.784 22 G HN 0.261 nan 8.290 nan 0.000 0.535 23 K N -0.305 120.087 120.400 -0.012 0.000 2.103 23 K HA 0.079 4.400 4.320 0.001 0.000 0.204 23 K C 2.332 178.920 176.600 -0.021 0.000 1.052 23 K CA 0.630 56.910 56.287 -0.012 0.000 0.945 23 K CB -0.244 32.257 32.500 0.003 0.000 0.722 23 K HN 0.262 nan 8.250 nan 0.000 0.443 24 L N 1.645 122.859 121.223 -0.015 0.000 1.989 24 L HA -0.189 4.151 4.340 0.001 0.000 0.211 24 L C 2.331 179.182 176.870 -0.031 0.000 1.071 24 L CA 1.999 56.829 54.840 -0.016 0.000 0.749 24 L CB -0.744 41.309 42.059 -0.010 0.000 0.890 24 L HN 0.143 nan 8.230 nan 0.000 0.431 25 A N -0.422 122.377 122.820 -0.034 0.000 1.917 25 A HA -0.193 4.127 4.320 0.001 0.000 0.219 25 A C 2.462 179.996 177.584 -0.084 0.000 1.182 25 A CA 2.267 54.278 52.037 -0.043 0.000 0.633 25 A CB -1.341 17.639 19.000 -0.034 0.000 0.819 25 A HN 0.653 nan 8.150 nan 0.000 0.448 26 A N -1.252 121.499 122.820 -0.115 0.000 1.877 26 A HA -0.192 4.128 4.320 0.001 0.000 0.216 26 A C 2.142 179.479 177.584 -0.412 0.000 1.186 26 A CA 1.743 53.634 52.037 -0.243 0.000 0.620 26 A CB -0.495 18.394 19.000 -0.185 0.000 0.822 26 A HN 0.510 nan 8.150 nan 0.000 0.443 27 Q N -0.277 119.406 119.800 -0.194 0.000 2.050 27 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 27 Q C 2.347 178.330 176.000 -0.029 0.000 0.980 27 Q CA 1.570 57.336 55.803 -0.061 0.000 0.840 27 Q CB -0.999 27.757 28.738 0.030 0.000 0.898 27 Q HN 0.463 nan 8.270 nan 0.000 0.424 28 V N 1.483 121.376 119.914 -0.034 0.000 2.392 28 V HA -0.280 3.840 4.120 0.001 0.000 0.249 28 V C 2.391 178.494 176.094 0.016 0.000 1.059 28 V CA 1.807 64.107 62.300 0.001 0.000 1.051 28 V CB -1.086 30.736 31.823 -0.002 0.000 0.658 28 V HN 0.347 nan 8.190 nan 0.000 0.455 29 A N -1.087 121.710 122.820 -0.038 0.000 1.902 29 A HA -0.243 4.077 4.320 0.001 0.000 0.217 29 A C 2.090 179.715 177.584 0.069 0.000 1.181 29 A CA 1.787 53.821 52.037 -0.005 0.000 0.623 29 A CB -0.754 18.203 19.000 -0.070 0.000 0.818 29 A HN 0.640 nan 8.150 nan 0.000 0.443 30 H N -0.353 118.751 119.070 0.058 0.000 2.319 30 H HA -0.134 4.422 4.556 0.000 0.000 0.297 30 H C 2.461 177.827 175.328 0.064 0.000 1.097 30 H CA 1.341 57.422 56.048 0.054 0.000 1.285 30 H CB -1.042 28.739 29.762 0.032 0.000 1.368 30 H HN 0.479 nan 8.280 nan 0.000 0.495 31 G N 0.285 109.197 108.800 0.186 0.000 2.421 31 G HA2 -0.194 3.766 3.960 0.001 0.000 0.216 31 G HA3 -0.194 3.766 3.960 0.001 0.000 0.216 31 G C 2.029 177.003 174.900 0.122 0.000 1.171 31 G CA 1.455 46.626 45.100 0.118 0.000 0.775 31 G HN 0.553 nan 8.290 nan 0.000 0.543 32 A N 0.064 122.966 122.820 0.136 0.000 1.883 32 A HA 0.045 4.365 4.320 0.001 0.000 0.217 32 A C 2.628 180.352 177.584 0.234 0.000 1.186 32 A CA 1.982 54.125 52.037 0.177 0.000 0.624 32 A CB -0.707 18.413 19.000 0.200 0.000 0.822 32 A HN 0.268 nan 8.150 nan 0.000 0.444 33 V N -0.342 119.720 119.914 0.248 0.000 2.270 33 V HA -0.220 3.901 4.120 0.001 0.000 0.245 33 V C 2.766 179.078 176.094 0.363 0.000 1.043 33 V CA 2.484 64.981 62.300 0.328 0.000 1.014 33 V CB -1.296 30.709 31.823 0.303 0.000 0.645 33 V HN 0.614 nan 8.190 nan 0.000 0.447 34 T N 0.529 115.229 114.554 0.244 0.000 2.746 34 T HA -0.170 4.180 4.350 0.001 0.000 0.267 34 T C 2.000 176.812 174.700 0.187 0.000 1.039 34 T CA 1.683 63.900 62.100 0.194 0.000 1.142 34 T CB -0.430 68.503 68.868 0.108 0.000 0.866 34 T HN 0.560 nan 8.240 nan 0.000 0.444 35 A N 1.153 124.058 122.820 0.141 0.000 1.968 35 A HA 0.327 4.648 4.320 0.001 0.000 0.217 35 A C 2.600 180.237 177.584 0.088 0.000 1.169 35 A CA 1.491 53.580 52.037 0.087 0.000 0.638 35 A CB -0.884 18.134 19.000 0.031 0.000 0.812 35 A HN 0.493 nan 8.150 nan 0.000 0.446 36 A N -1.180 121.722 122.820 0.137 0.000 1.930 36 A HA 0.028 4.349 4.320 0.001 0.000 0.217 36 A C 1.871 179.448 177.584 -0.012 0.000 1.175 36 A CA 1.329 53.465 52.037 0.166 0.000 0.627 36 A CB -0.668 18.556 19.000 0.372 0.000 0.815 36 A HN 0.451 nan 8.150 nan 0.000 0.443 37 F N 0.237 120.216 119.950 0.048 0.000 2.325 37 F HA -0.041 4.487 4.527 0.001 0.000 0.299 37 F C 2.450 178.264 175.800 0.023 0.000 1.090 37 F CA 1.229 59.214 58.000 -0.026 0.000 1.392 37 F CB 0.078 39.057 39.000 -0.034 0.000 1.053 37 F HN 0.205 nan 8.300 nan 0.000 0.521 38 E N 0.066 120.374 120.200 0.180 0.000 2.072 38 E HA -0.147 4.204 4.350 0.001 0.000 0.191 38 E C 2.455 179.104 176.600 0.083 0.000 0.985 38 E CA 1.102 57.572 56.400 0.116 0.000 0.801 38 E CB -0.507 29.249 29.700 0.093 0.000 0.750 38 E HN 0.344 nan 8.360 nan 0.000 0.452 39 A N 0.739 123.617 122.820 0.096 0.000 1.873 39 A HA -0.206 4.114 4.320 0.001 0.000 0.215 39 A C 2.133 179.759 177.584 0.071 0.000 1.186 39 A CA 1.410 53.528 52.037 0.135 0.000 0.616 39 A CB -0.933 18.210 19.000 0.239 0.000 0.823 39 A HN 0.340 nan 8.150 nan 0.000 0.442 40 Y N 0.966 121.115 120.300 -0.253 0.000 2.114 40 Y HA -0.268 4.283 4.550 0.001 0.000 0.282 40 Y C 2.204 177.980 175.900 -0.207 0.000 1.165 40 Y CA 2.488 60.283 58.100 -0.509 0.000 1.148 40 Y CB -0.145 37.735 38.460 -0.966 0.000 0.972 40 Y HN 0.297 nan 8.280 nan 0.000 0.504 41 K N -0.378 119.977 120.400 -0.075 0.000 2.098 41 K HA -0.034 4.287 4.320 0.001 0.000 0.203 41 K C 1.819 178.350 176.600 -0.116 0.000 1.051 41 K CA 1.500 57.729 56.287 -0.098 0.000 0.957 41 K CB -0.018 32.512 32.500 0.050 0.000 0.738 41 K HN 0.267 nan 8.250 nan 0.000 0.447 42 K N -0.035 120.321 120.400 -0.074 0.000 2.354 42 K HA 0.112 4.432 4.320 0.001 0.000 0.194 42 K C 0.234 176.744 176.600 -0.150 0.000 1.045 42 K CA 0.353 56.585 56.287 -0.091 0.000 1.026 42 K CB 0.690 33.161 32.500 -0.049 0.000 0.866 42 K HN -0.161 nan 8.250 nan 0.000 0.530 43 K N 0.975 121.295 120.400 -0.132 0.000 3.350 43 K HA 0.161 4.481 4.320 0.001 0.000 0.167 43 K C 0.081 176.646 176.600 -0.059 0.000 1.058 43 K CA -0.144 56.013 56.287 -0.218 0.000 0.783 43 K CB 1.308 33.657 32.500 -0.250 0.000 0.872 43 K HN -0.132 nan 8.250 nan 0.000 0.561 44 R N 2.186 122.624 120.500 -0.105 0.000 2.119 44 R HA -0.214 4.126 4.340 0.001 0.000 0.246 44 R C 1.069 177.425 176.300 0.094 0.000 1.146 44 R CA 2.406 58.477 56.100 -0.050 0.000 0.962 44 R CB 0.101 30.287 30.300 -0.189 0.000 0.863 44 R HN 0.321 nan 8.270 nan 0.000 0.442 45 E N -1.087 119.123 120.200 0.017 0.000 2.077 45 E HA -0.190 4.160 4.350 0.001 0.000 0.193 45 E C 1.854 178.572 176.600 0.197 0.000 0.989 45 E CA 1.387 57.831 56.400 0.073 0.000 0.800 45 E CB -0.722 28.996 29.700 0.030 0.000 0.746 45 E HN 0.375 nan 8.360 nan 0.000 0.452 46 W N 0.237 121.566 121.300 0.048 0.000 2.388 46 W HA 0.038 4.699 4.660 0.001 0.000 0.294 46 W C 2.172 178.700 176.519 0.014 0.000 1.212 46 W CA 0.044 57.406 57.345 0.028 0.000 1.271 46 W CB -1.267 28.294 29.460 0.168 0.000 1.126 46 W HN 0.094 nan 8.180 nan 0.000 0.535 47 F N 2.038 122.143 119.950 0.260 0.000 2.075 47 F HA -0.224 4.303 4.527 0.001 0.000 0.297 47 F C 2.228 178.213 175.800 0.308 0.000 1.113 47 F CA 2.082 60.258 58.000 0.293 0.000 1.218 47 F CB -0.462 38.672 39.000 0.224 0.000 0.984 47 F HN -0.264 nan 8.300 nan 0.000 0.472 48 E N 0.737 120.999 120.200 0.104 0.000 2.077 48 E HA -0.203 4.148 4.350 0.001 0.000 0.193 48 E C 2.429 178.987 176.600 -0.070 0.000 0.989 48 E CA 1.235 57.630 56.400 -0.008 0.000 0.800 48 E CB -0.974 28.780 29.700 0.090 0.000 0.746 48 E HN 0.514 nan 8.360 nan 0.000 0.452 49 A N 0.860 123.583 122.820 -0.162 0.000 1.877 49 A HA -0.181 4.140 4.320 0.001 0.000 0.216 49 A C 2.044 179.498 177.584 -0.217 0.000 1.186 49 A CA 1.492 53.336 52.037 -0.323 0.000 0.620 49 A CB -1.101 17.366 19.000 -0.890 0.000 0.822 49 A HN 0.420 nan 8.150 nan 0.000 0.443 50 W N -0.216 120.838 121.300 -0.411 0.000 2.333 50 W HA -0.233 4.428 4.660 0.000 0.000 0.316 50 W C 1.881 178.323 176.519 -0.128 0.000 1.215 50 W CA 1.955 59.211 57.345 -0.149 0.000 1.278 50 W CB -0.877 28.538 29.460 -0.075 0.000 1.154 50 W HN 0.319 nan 8.180 nan 0.000 0.486 51 F N 1.242 120.956 119.950 -0.393 0.000 2.126 51 F HA -0.200 4.327 4.527 0.001 0.000 0.299 51 F C 2.804 178.390 175.800 -0.357 0.000 1.096 51 F CA 2.704 60.348 58.000 -0.593 0.000 1.255 51 F CB -0.718 37.883 39.000 -0.665 0.000 0.997 51 F HN -0.162 nan 8.300 nan 0.000 0.479 52 R N 0.460 120.909 120.500 -0.085 0.000 2.081 52 R HA -0.169 4.172 4.340 0.001 0.000 0.235 52 R C 1.986 178.205 176.300 -0.135 0.000 1.131 52 R CA 1.935 57.988 56.100 -0.079 0.000 0.960 52 R CB -0.342 29.942 30.300 -0.026 0.000 0.856 52 R HN 0.386 nan 8.270 nan 0.000 0.436 53 E N -1.408 118.729 120.200 -0.104 0.000 2.418 53 E HA -0.019 4.332 4.350 0.001 0.000 0.197 53 E C 0.635 177.220 176.600 -0.025 0.000 1.026 53 E CA 0.614 56.985 56.400 -0.049 0.000 0.862 53 E CB 0.333 30.103 29.700 0.116 0.000 0.799 53 E HN 0.653 nan 8.360 nan 0.000 0.518 54 G N 2.019 110.685 108.800 -0.222 0.000 2.145 54 G HA2 -0.285 3.675 3.960 0.001 0.000 0.145 54 G HA3 -0.285 3.675 3.960 0.001 0.000 0.145 54 G C 0.074 174.685 174.900 -0.482 0.000 1.017 54 G CA -0.138 44.797 45.100 -0.275 0.000 0.682 54 G HN 0.325 nan 8.290 nan 0.000 0.504 55 Q N -0.631 118.640 119.800 -0.881 0.000 2.417 55 Q HA -0.284 4.056 4.340 0.001 0.000 0.350 55 Q C 0.287 175.850 176.000 -0.729 0.000 1.364 55 Q CA 1.636 56.409 55.803 -1.716 0.000 1.024 55 Q CB -1.400 26.129 28.738 -2.015 0.000 1.235 55 Q HN 0.830 nan 8.270 nan 0.000 0.388 56 K N 1.597 121.814 120.400 -0.304 0.000 2.511 56 K HA 0.044 4.365 4.320 0.001 0.000 0.280 56 K C -0.652 176.026 176.600 0.129 0.000 1.008 56 K CA 0.517 56.662 56.287 -0.237 0.000 1.050 56 K CB 0.549 32.699 32.500 -0.582 0.000 0.889 56 K HN 0.396 nan 8.250 nan 0.000 0.484 57 K N 2.722 123.127 120.400 0.007 0.000 2.422 57 K HA 0.425 4.745 4.320 0.001 0.000 0.251 57 K C -1.494 175.099 176.600 -0.011 0.000 0.933 57 K CA -1.023 55.315 56.287 0.085 0.000 0.798 57 K CB 2.453 35.029 32.500 0.128 0.000 1.238 57 K HN 0.229 nan 8.250 nan 0.000 0.428 58 V N 2.373 122.285 119.914 -0.003 0.000 2.588 58 V HA 0.312 4.433 4.120 0.001 0.000 0.304 58 V C -0.680 175.407 176.094 -0.011 0.000 1.042 58 V CA -0.978 61.307 62.300 -0.025 0.000 0.877 58 V CB 1.998 33.799 31.823 -0.038 0.000 0.996 58 V HN 0.479 nan 8.190 nan 0.000 0.425 59 V N 5.932 125.838 119.914 -0.013 0.000 2.350 59 V HA 0.547 4.667 4.120 0.001 0.000 0.276 59 V C 0.167 176.254 176.094 -0.012 0.000 1.028 59 V CA -0.299 61.996 62.300 -0.008 0.000 0.860 59 V CB 1.402 33.221 31.823 -0.006 0.000 0.990 59 V HN 0.757 nan 8.190 nan 0.000 0.453 60 V N 3.064 122.971 119.914 -0.012 0.000 3.223 60 V HA 0.858 4.979 4.120 0.001 0.000 0.313 60 V C -0.505 175.583 176.094 -0.010 0.000 1.184 60 V CA -0.962 61.331 62.300 -0.012 0.000 1.050 60 V CB 2.063 33.877 31.823 -0.015 0.000 1.160 60 V HN 0.915 nan 8.190 nan 0.000 0.461 61 K N 0.355 120.750 120.400 -0.008 0.000 2.466 61 K HA 0.905 5.226 4.320 0.001 0.000 0.260 61 K C -1.266 175.332 176.600 -0.004 0.000 1.011 61 K CA -0.666 55.617 56.287 -0.006 0.000 0.871 61 K CB 2.354 34.852 32.500 -0.004 0.000 1.404 61 K HN 1.356 nan 8.250 nan 0.000 0.450 62 V N -2.183 117.730 119.914 -0.002 0.000 3.159 62 V HA 0.482 4.602 4.120 0.001 0.000 0.308 62 V C -0.610 175.488 176.094 0.007 0.000 1.190 62 V CA -0.839 61.462 62.300 0.003 0.000 1.037 62 V CB 1.891 33.715 31.823 0.002 0.000 1.060 62 V HN 0.922 nan 8.190 nan 0.000 0.437 63 E N 1.084 121.290 120.200 0.011 0.000 2.501 63 E HA 0.352 4.703 4.350 0.001 0.000 0.201 63 E C 0.321 176.933 176.600 0.021 0.000 1.016 63 E CA 0.645 57.053 56.400 0.014 0.000 0.920 63 E CB 0.680 30.388 29.700 0.012 0.000 1.023 63 E HN 1.017 nan 8.360 nan 0.000 0.474 64 S N -1.816 113.900 115.700 0.027 0.000 2.579 64 S HA 0.301 4.771 4.470 0.001 0.000 0.272 64 S C 0.710 175.345 174.600 0.058 0.000 1.141 64 S CA -0.880 57.344 58.200 0.041 0.000 0.843 64 S CB 1.742 64.967 63.200 0.042 0.000 1.122 64 S HN 0.030 nan 8.310 nan 0.000 0.468 65 E N 0.603 120.854 120.200 0.085 0.000 2.106 65 E HA -0.167 4.184 4.350 0.001 0.000 0.192 65 E C 1.039 177.784 176.600 0.240 0.000 0.984 65 E CA 1.458 57.944 56.400 0.144 0.000 0.806 65 E CB -0.174 29.630 29.700 0.172 0.000 0.750 65 E HN 0.731 nan 8.360 nan 0.000 0.458 66 E N 1.061 121.375 120.200 0.191 0.000 2.110 66 E HA -0.189 4.161 4.350 0.001 0.000 0.193 66 E C 1.834 178.545 176.600 0.185 0.000 0.988 66 E CA 1.369 57.895 56.400 0.209 0.000 0.804 66 E CB -0.116 29.644 29.700 0.100 0.000 0.745 66 E HN 0.387 nan 8.360 nan 0.000 0.458 67 E N 0.261 120.525 120.200 0.106 0.000 2.118 67 E HA -0.170 4.180 4.350 0.001 0.000 0.195 67 E C 1.989 178.613 176.600 0.041 0.000 0.992 67 E CA 0.785 57.223 56.400 0.064 0.000 0.804 67 E CB -0.143 29.578 29.700 0.035 0.000 0.741 67 E HN 0.256 nan 8.360 nan 0.000 0.458 68 L N -0.275 120.950 121.223 0.004 0.000 2.046 68 L HA -0.166 4.174 4.340 0.001 0.000 0.208 68 L C 2.209 178.978 176.870 -0.168 0.000 1.077 68 L CA 1.041 55.806 54.840 -0.125 0.000 0.747 68 L CB -0.358 41.550 42.059 -0.251 0.000 0.896 68 L HN 0.134 nan 8.230 nan 0.000 0.432 69 F N 0.272 120.229 119.950 0.010 0.000 2.186 69 F HA -0.176 4.351 4.527 0.000 0.000 0.299 69 F C 2.657 178.462 175.800 0.009 0.000 1.090 69 F CA 1.328 59.334 58.000 0.010 0.000 1.307 69 F CB -0.362 38.644 39.000 0.009 0.000 1.019 69 F HN -0.021 nan 8.300 nan 0.000 0.489 70 K N 0.844 121.351 120.400 0.179 0.000 2.057 70 K HA -0.159 4.161 4.320 0.001 0.000 0.207 70 K C 1.965 178.601 176.600 0.061 0.000 1.049 70 K CA 1.355 57.704 56.287 0.103 0.000 0.931 70 K CB -0.325 32.220 32.500 0.075 0.000 0.714 70 K HN 0.283 nan 8.250 nan 0.000 0.440 71 L N 0.940 122.184 121.223 0.035 0.000 2.093 71 L HA -0.132 4.208 4.340 0.001 0.000 0.208 71 L C 2.683 179.557 176.870 0.007 0.000 1.085 71 L CA 1.261 56.107 54.840 0.010 0.000 0.755 71 L CB -0.367 41.685 42.059 -0.011 0.000 0.904 71 L HN 0.227 nan 8.230 nan 0.000 0.435 72 K N 0.609 121.009 120.400 -0.000 0.000 2.057 72 K HA -0.176 4.144 4.320 0.001 0.000 0.207 72 K C 2.167 178.789 176.600 0.037 0.000 1.049 72 K CA 1.313 57.600 56.287 0.001 0.000 0.931 72 K CB -0.098 32.388 32.500 -0.024 0.000 0.714 72 K HN 0.236 nan 8.250 nan 0.000 0.440 73 A N 1.430 124.287 122.820 0.061 0.000 1.877 73 A HA -0.213 4.108 4.320 0.001 0.000 0.216 73 A C 1.863 179.472 177.584 0.042 0.000 1.186 73 A CA 1.872 53.945 52.037 0.060 0.000 0.620 73 A CB -0.564 18.477 19.000 0.068 0.000 0.822 73 A HN 0.523 nan 8.150 nan 0.000 0.443 74 E N -0.202 120.019 120.200 0.035 0.000 2.077 74 E HA -0.115 4.236 4.350 0.001 0.000 0.193 74 E C 2.293 178.910 176.600 0.028 0.000 0.989 74 E CA 0.962 57.379 56.400 0.028 0.000 0.800 74 E CB -0.324 29.388 29.700 0.020 0.000 0.746 74 E HN 0.621 nan 8.360 nan 0.000 0.452 75 A N 1.515 124.350 122.820 0.025 0.000 1.933 75 A HA -0.238 4.083 4.320 0.001 0.000 0.218 75 A C 1.932 179.542 177.584 0.043 0.000 1.175 75 A CA 1.440 53.494 52.037 0.029 0.000 0.628 75 A CB -0.351 18.660 19.000 0.018 0.000 0.814 75 A HN 0.168 nan 8.150 nan 0.000 0.444 76 E N -0.511 119.713 120.200 0.040 0.000 2.072 76 E HA -0.179 4.171 4.350 0.001 0.000 0.191 76 E C 2.070 178.695 176.600 0.042 0.000 0.985 76 E CA 1.196 57.622 56.400 0.042 0.000 0.801 76 E CB -0.140 29.585 29.700 0.040 0.000 0.750 76 E HN 0.664 nan 8.360 nan 0.000 0.452 77 K N 1.106 121.530 120.400 0.039 0.000 2.103 77 K HA -0.133 4.188 4.320 0.001 0.000 0.207 77 K C 1.763 178.389 176.600 0.043 0.000 1.048 77 K CA 0.971 57.279 56.287 0.036 0.000 0.930 77 K CB 0.016 32.535 32.500 0.032 0.000 0.716 77 K HN 0.111 nan 8.250 nan 0.000 0.444 78 L N -0.006 121.249 121.223 0.052 0.000 2.591 78 L HA 0.139 4.479 4.340 0.001 0.000 0.228 78 L C 0.958 177.891 176.870 0.106 0.000 1.133 78 L CA 0.384 55.267 54.840 0.071 0.000 0.880 78 L CB 0.074 42.172 42.059 0.064 0.000 1.033 78 L HN 0.527 nan 8.230 nan 0.000 0.450 79 G N 0.915 109.767 108.800 0.087 0.000 2.198 79 G HA2 -0.281 3.680 3.960 0.001 0.000 0.260 79 G HA3 -0.281 3.680 3.960 0.001 0.000 0.260 79 G C 0.115 175.108 174.900 0.155 0.000 1.025 79 G CA -0.045 45.109 45.100 0.090 0.000 0.769 79 G HN 0.263 nan 8.290 nan 0.000 0.507 80 L N 0.175 121.497 121.223 0.165 0.000 2.334 80 L HA 0.421 4.761 4.340 0.001 0.000 0.277 80 L C -1.789 175.168 176.870 0.145 0.000 1.075 80 L CA -2.291 52.680 54.840 0.219 0.000 0.804 80 L CB 1.102 43.237 42.059 0.128 0.000 1.174 80 L HN -0.129 nan 8.230 nan 0.000 0.438 81 P HA 0.089 nan 4.420 nan 0.000 0.268 81 P C -1.388 175.945 177.300 0.055 0.000 1.204 81 P CA -0.008 63.153 63.100 0.102 0.000 0.768 81 P CB 0.426 32.197 31.700 0.119 0.000 0.842 82 N N 0.959 119.684 118.700 0.042 0.000 2.823 82 N HA 0.742 5.482 4.740 0.001 0.000 0.251 82 N C -2.128 173.396 175.510 0.023 0.000 1.392 82 N CA -1.095 51.967 53.050 0.021 0.000 0.864 82 N CB 1.267 39.762 38.487 0.013 0.000 1.481 82 N HN 0.291 nan 8.380 nan 0.000 0.508 83 A N 0.452 123.279 122.820 0.011 0.000 2.456 83 A HA 0.604 4.924 4.320 0.001 0.000 0.288 83 A C -1.979 175.597 177.584 -0.015 0.000 1.042 83 A CA -0.554 51.491 52.037 0.012 0.000 0.738 83 A CB 0.917 19.942 19.000 0.040 0.000 1.266 83 A HN 0.715 nan 8.150 nan 0.000 0.407 84 L N 4.317 125.517 121.223 -0.038 0.000 2.264 84 L HA 0.628 4.968 4.340 0.001 0.000 0.289 84 L C -0.843 175.994 176.870 -0.056 0.000 1.044 84 L CA -0.391 54.394 54.840 -0.091 0.000 0.807 84 L CB 0.612 42.575 42.059 -0.160 0.000 1.192 84 L HN 0.552 nan 8.230 nan 0.000 0.425 85 I N 5.648 126.191 120.570 -0.044 0.000 2.392 85 I HA 0.444 4.614 4.170 0.001 0.000 0.295 85 I C 0.046 176.155 176.117 -0.013 0.000 0.985 85 I CA -0.344 60.950 61.300 -0.010 0.000 1.221 85 I CB 1.281 39.310 38.000 0.049 0.000 1.366 85 I HN 0.616 nan 8.210 nan 0.000 0.467 86 R N 3.286 123.779 120.500 -0.011 0.000 2.473 86 R HA 0.252 4.593 4.340 0.001 0.000 0.303 86 R C -0.998 175.294 176.300 -0.012 0.000 1.002 86 R CA -0.732 55.370 56.100 0.004 0.000 0.884 86 R CB 1.939 32.248 30.300 0.015 0.000 1.173 86 R HN 0.472 nan 8.270 nan 0.000 0.464 87 D N 2.443 122.850 120.400 0.011 0.000 2.380 87 D HA 0.192 4.833 4.640 0.001 0.000 0.230 87 D C 0.774 177.077 176.300 0.004 0.000 1.154 87 D CA -0.018 53.983 54.000 0.001 0.000 0.859 87 D CB 1.701 42.547 40.800 0.076 0.000 1.045 87 D HN 0.632 nan 8.370 nan 0.000 0.495 88 A N 3.451 126.261 122.820 -0.017 0.000 1.898 88 A HA -0.025 4.295 4.320 0.001 0.000 0.216 88 A C 2.019 179.606 177.584 0.005 0.000 1.181 88 A CA 1.531 53.565 52.037 -0.006 0.000 0.620 88 A CB -0.683 18.307 19.000 -0.016 0.000 0.819 88 A HN 0.614 nan 8.150 nan 0.000 0.442 89 G N -0.813 107.991 108.800 0.006 0.000 2.479 89 G HA2 -0.029 3.931 3.960 0.001 0.000 0.220 89 G HA3 -0.029 3.931 3.960 0.001 0.000 0.220 89 G C 0.814 175.733 174.900 0.031 0.000 1.115 89 G CA 0.803 45.915 45.100 0.020 0.000 0.757 89 G HN 0.467 nan 8.290 nan 0.000 0.560 90 L N 2.920 124.165 121.223 0.037 0.000 2.533 90 L HA 0.271 4.612 4.340 0.001 0.000 0.239 90 L C 1.930 178.817 176.870 0.028 0.000 1.376 90 L CA 0.282 55.145 54.840 0.039 0.000 1.240 90 L CB -0.391 41.699 42.059 0.051 0.000 1.487 90 L HN 0.107 nan 8.230 nan 0.000 0.419 91 T N -3.106 111.461 114.554 0.022 0.000 3.308 91 T HA -0.013 4.338 4.350 0.001 0.000 0.255 91 T C 1.103 175.813 174.700 0.017 0.000 1.162 91 T CA 0.613 62.723 62.100 0.018 0.000 1.031 91 T CB -0.446 68.431 68.868 0.014 0.000 0.973 91 T HN 0.633 nan 8.240 nan 0.000 0.544 92 E N 0.997 121.208 120.200 0.020 0.000 2.358 92 E HA 0.194 4.544 4.350 0.001 0.000 0.195 92 E C 1.012 177.623 176.600 0.018 0.000 1.010 92 E CA 0.338 56.749 56.400 0.018 0.000 0.856 92 E CB -0.041 29.670 29.700 0.018 0.000 0.795 92 E HN 0.815 nan 8.360 nan 0.000 0.504 93 I N -2.793 117.790 120.570 0.021 0.000 3.108 93 I HA 0.523 4.694 4.170 0.001 0.000 0.312 93 I C -2.751 173.379 176.117 0.022 0.000 1.095 93 I CA -3.355 57.958 61.300 0.022 0.000 1.000 93 I CB 1.369 39.385 38.000 0.026 0.000 1.229 93 I HN -0.386 nan 8.210 nan 0.000 0.454 94 P HA 0.133 nan 4.420 nan 0.000 0.264 94 P C -2.524 174.791 177.300 0.025 0.000 1.179 94 P CA -0.240 62.874 63.100 0.023 0.000 0.763 94 P CB -0.391 31.325 31.700 0.025 0.000 0.806 95 P HA 0.082 nan 4.420 nan 0.000 0.267 95 P C 0.887 178.204 177.300 0.029 0.000 1.209 95 P CA 1.165 64.278 63.100 0.021 0.000 0.763 95 P CB 0.166 31.876 31.700 0.016 0.000 0.816 96 G N 1.801 110.619 108.800 0.032 0.000 2.159 96 G HA2 -0.226 3.734 3.960 0.001 0.000 0.256 96 G HA3 -0.226 3.734 3.960 0.001 0.000 0.256 96 G C 0.284 175.224 174.900 0.066 0.000 0.977 96 G CA -0.071 45.056 45.100 0.046 0.000 0.652 96 G HN 0.555 nan 8.290 nan 0.000 0.531 97 T N 1.538 116.126 114.554 0.056 0.000 2.853 97 T HA 0.433 4.783 4.350 0.001 0.000 0.298 97 T C 0.988 175.722 174.700 0.057 0.000 0.978 97 T CA 0.345 62.484 62.100 0.066 0.000 1.152 97 T CB 1.562 70.460 68.868 0.049 0.000 0.914 97 T HN 1.354 nan 8.240 nan 0.000 0.539 98 V N 2.608 122.561 119.914 0.065 0.000 2.614 98 V HA 0.431 4.552 4.120 0.001 0.000 0.291 98 V C 1.078 177.169 176.094 -0.006 0.000 1.049 98 V CA -0.029 62.271 62.300 -0.001 0.000 1.038 98 V CB 0.720 32.476 31.823 -0.112 0.000 0.980 98 V HN 1.017 nan 8.190 nan 0.000 0.481 99 T N 1.703 116.252 114.554 -0.008 0.000 3.056 99 T HA 0.365 4.716 4.350 0.001 0.000 0.241 99 T C 0.601 175.294 174.700 -0.011 0.000 1.006 99 T CA 0.755 62.858 62.100 0.005 0.000 1.115 99 T CB 0.442 69.330 68.868 0.033 0.000 0.939 99 T HN 1.593 nan 8.240 nan 0.000 0.462 100 V N -1.102 118.800 119.914 -0.021 0.000 3.206 100 V HA 0.885 5.006 4.120 0.001 0.000 0.305 100 V C -2.066 173.997 176.094 -0.052 0.000 1.257 100 V CA -1.570 60.714 62.300 -0.027 0.000 1.057 100 V CB 2.093 33.918 31.823 0.003 0.000 1.075 100 V HN 0.372 nan 8.190 nan 0.000 0.443 101 L N 2.382 123.574 121.223 -0.052 0.000 2.404 101 L HA 0.973 5.313 4.340 0.001 0.000 0.272 101 L C -0.014 176.839 176.870 -0.029 0.000 0.980 101 L CA -0.153 54.651 54.840 -0.060 0.000 0.836 101 L CB 1.195 43.200 42.059 -0.090 0.000 1.238 101 L HN 1.328 nan 8.230 nan 0.000 0.408 102 A N 4.861 127.674 122.820 -0.012 0.000 2.290 102 A HA 0.771 5.091 4.320 0.001 0.000 0.310 102 A C -0.996 176.576 177.584 -0.020 0.000 1.202 102 A CA -0.467 51.567 52.037 -0.004 0.000 0.837 102 A CB 1.037 20.050 19.000 0.022 0.000 1.139 102 A HN 0.567 nan 8.150 nan 0.000 0.509 103 V N 2.454 122.346 119.914 -0.037 0.000 2.407 103 V HA 0.774 4.894 4.120 0.001 0.000 0.291 103 V C 0.647 176.687 176.094 -0.091 0.000 1.018 103 V CA 0.669 62.942 62.300 -0.046 0.000 0.842 103 V CB 0.465 32.263 31.823 -0.041 0.000 0.996 103 V HN 2.075 nan 8.190 nan 0.000 0.426 104 G N 6.523 115.265 108.800 -0.097 0.000 2.483 104 G HA2 -0.035 3.925 3.960 0.001 0.000 0.521 104 G HA3 -0.035 3.925 3.960 0.001 0.000 0.521 104 G C -3.144 171.579 174.900 -0.295 0.000 1.278 104 G CA -0.596 44.393 45.100 -0.185 0.000 0.965 104 G HN 0.650 nan 8.290 nan 0.000 0.504 105 P HA 0.470 nan 4.420 nan 0.000 0.268 105 P C 0.075 177.252 177.300 -0.204 0.000 1.208 105 P CA 1.307 63.989 63.100 -0.696 0.000 0.777 105 P CB 1.364 32.283 31.700 -1.301 0.000 0.875 106 A N 2.685 125.357 122.820 -0.247 0.000 2.452 106 A HA 0.543 4.863 4.320 0.001 0.000 0.294 106 A C -3.124 174.072 177.584 -0.646 0.000 1.010 106 A CA -1.260 50.405 52.037 -0.620 0.000 0.613 106 A CB 0.025 18.563 19.000 -0.770 0.000 1.363 106 A HN 0.228 nan 8.150 nan 0.000 0.463 107 P HA 0.122 nan 4.420 nan 0.000 0.262 107 P C 0.599 177.582 177.300 -0.528 0.000 1.182 107 P CA 0.869 63.405 63.100 -0.940 0.000 0.761 107 P CB 0.595 31.851 31.700 -0.740 0.000 0.795 108 E N 4.832 124.796 120.200 -0.393 0.000 2.097 108 E HA -0.314 4.036 4.350 0.001 0.000 0.196 108 E C 1.439 177.932 176.600 -0.177 0.000 1.000 108 E CA 1.792 58.063 56.400 -0.214 0.000 0.804 108 E CB -0.909 28.716 29.700 -0.125 0.000 0.740 108 E HN 0.525 nan 8.360 nan 0.000 0.454 109 E N 1.220 121.312 120.200 -0.181 0.000 2.110 109 E HA -0.213 4.137 4.350 0.001 0.000 0.193 109 E C 2.300 178.826 176.600 -0.123 0.000 0.988 109 E CA 1.384 57.708 56.400 -0.127 0.000 0.804 109 E CB -0.567 29.068 29.700 -0.108 0.000 0.745 109 E HN 0.565 nan 8.360 nan 0.000 0.458 110 I N 0.831 121.298 120.570 -0.170 0.000 2.500 110 I HA -0.178 3.992 4.170 0.001 0.000 0.252 110 I C 2.228 178.270 176.117 -0.124 0.000 1.142 110 I CA 0.400 61.618 61.300 -0.137 0.000 1.451 110 I CB 0.219 38.117 38.000 -0.170 0.000 1.093 110 I HN -0.084 nan 8.210 nan 0.000 0.430 111 V N 0.856 120.673 119.914 -0.161 0.000 2.343 111 V HA -0.282 3.839 4.120 0.001 0.000 0.247 111 V C 1.936 177.982 176.094 -0.081 0.000 1.051 111 V CA 1.994 64.220 62.300 -0.123 0.000 1.036 111 V CB -0.721 31.017 31.823 -0.141 0.000 0.654 111 V HN 0.415 nan 8.190 nan 0.000 0.451 112 D N -0.197 120.154 120.400 -0.080 0.000 2.264 112 D HA -0.143 4.497 4.640 0.001 0.000 0.208 112 D C 2.122 178.396 176.300 -0.043 0.000 0.966 112 D CA 0.808 54.775 54.000 -0.056 0.000 0.864 112 D CB -0.174 40.594 40.800 -0.053 0.000 0.933 112 D HN 0.274 nan 8.370 nan 0.000 0.499 113 K N 0.567 120.939 120.400 -0.045 0.000 2.281 113 K HA -0.081 4.240 4.320 0.001 0.000 0.203 113 K C 1.547 178.135 176.600 -0.020 0.000 1.046 113 K CA 0.792 57.062 56.287 -0.029 0.000 0.938 113 K CB -0.116 32.368 32.500 -0.026 0.000 0.737 113 K HN 0.011 nan 8.250 nan 0.000 0.458 114 V N -0.722 119.177 119.914 -0.025 0.000 2.490 114 V HA -0.059 4.061 4.120 0.001 0.000 0.238 114 V C 1.914 177.997 176.094 -0.017 0.000 1.056 114 V CA 1.711 64.001 62.300 -0.016 0.000 1.075 114 V CB -0.043 31.770 31.823 -0.017 0.000 0.746 114 V HN 0.559 nan 8.190 nan 0.000 0.479 115 T N -1.727 112.812 114.554 -0.026 0.000 3.107 115 T HA 0.119 4.469 4.350 0.001 0.000 0.249 115 T C 1.822 176.508 174.700 -0.023 0.000 1.096 115 T CA 0.764 62.850 62.100 -0.024 0.000 1.012 115 T CB 0.183 69.033 68.868 -0.029 0.000 0.977 115 T HN 0.407 nan 8.240 nan 0.000 0.527 116 G N 2.027 110.812 108.800 -0.024 0.000 2.517 116 G HA2 -0.289 3.672 3.960 0.001 0.000 0.222 116 G HA3 -0.289 3.672 3.960 0.001 0.000 0.222 116 G C 1.401 176.291 174.900 -0.016 0.000 1.109 116 G CA 0.814 45.901 45.100 -0.023 0.000 0.746 116 G HN 0.602 nan 8.290 nan 0.000 0.576 117 N N -0.616 118.077 118.700 -0.012 0.000 2.270 117 N HA 0.170 4.910 4.740 0.001 0.000 0.198 117 N C 0.272 175.778 175.510 -0.008 0.000 1.117 117 N CA -0.205 52.840 53.050 -0.009 0.000 0.845 117 N CB -0.046 38.438 38.487 -0.005 0.000 0.980 117 N HN 0.175 nan 8.380 nan 0.000 0.486 118 L N 0.899 122.116 121.223 -0.010 0.000 2.334 118 L HA 0.352 4.692 4.340 0.001 0.000 0.277 118 L C 0.417 177.281 176.870 -0.010 0.000 1.075 118 L CA -0.722 54.113 54.840 -0.009 0.000 0.804 118 L CB 1.261 43.314 42.059 -0.011 0.000 1.174 118 L HN -0.014 nan 8.230 nan 0.000 0.438 119 K N 2.624 123.020 120.400 -0.007 0.000 2.118 119 K HA 0.448 4.769 4.320 0.001 0.000 0.264 119 K C -0.583 176.012 176.600 -0.009 0.000 1.000 119 K CA -0.700 55.582 56.287 -0.008 0.000 0.929 119 K CB 1.094 33.591 32.500 -0.005 0.000 1.021 119 K HN 0.386 nan 8.250 nan 0.000 0.463 120 L N 2.935 124.152 121.223 -0.010 0.000 2.485 120 L HA 0.067 4.407 4.340 0.001 0.000 0.275 120 L C 0.632 177.496 176.870 -0.009 0.000 1.207 120 L CA -0.080 54.753 54.840 -0.011 0.000 0.855 120 L CB -0.045 42.007 42.059 -0.013 0.000 1.114 120 L HN 0.506 nan 8.230 nan 0.000 0.485 121 L N 0.000 121.217 121.223 -0.009 0.000 2.949 121 L HA 0.000 4.340 4.340 0.001 0.000 0.249 121 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 121 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502