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 3h4p_1_i DATA FIRST_RESID 7 DATA SEQUENCE TTTVGLICDD AVILATDKRA SLGNLVADKE AKKLYKIDDY IAMTIAGSVG DATA SEQUENCE DAQAIVRLLI AEAKLYKMRT GRNIPPLACA TLLSNILHSS RMFPFLTQII DATA SEQUENCE IGGYDLLEGA KLFSLDPLGG MNEEKTFTAT GSGSPIAYGV LEAGYDRDMS DATA SEQUENCE VEEGIKLALN ALKSAMERDT FSGNGISLAV ITKDGVKIFE DEEIEKILDS DATA SEQUENCE MK 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.754 174.700 0.089 0.000 1.109 7 T CA 0.000 62.162 62.100 0.103 0.000 1.349 7 T CB 0.000 68.939 68.868 0.119 0.000 0.612 8 T N 2.244 116.845 114.554 0.079 0.000 4.209 8 T HA 0.511 4.856 4.350 -0.008 0.000 0.319 8 T C -0.532 174.213 174.700 0.077 0.000 0.730 8 T CA -0.062 62.085 62.100 0.078 0.000 0.949 8 T CB 0.409 69.325 68.868 0.079 0.000 1.110 8 T HN 0.701 nan 8.240 nan 0.000 0.470 9 T N 0.689 115.293 114.554 0.083 0.000 2.942 9 T HA 0.904 5.249 4.350 -0.008 0.000 0.289 9 T C -0.259 174.498 174.700 0.095 0.000 1.044 9 T CA -0.831 61.317 62.100 0.080 0.000 1.023 9 T CB 1.788 70.702 68.868 0.075 0.000 1.123 9 T HN 0.910 nan 8.240 nan 0.000 0.512 10 V N -1.506 118.456 119.914 0.080 0.000 2.777 10 V HA 0.920 5.035 4.120 -0.008 0.000 0.306 10 V C -0.018 176.113 176.094 0.061 0.000 1.112 10 V CA -0.781 61.565 62.300 0.076 0.000 0.917 10 V CB 1.279 33.140 31.823 0.064 0.000 1.018 10 V HN 1.414 nan 8.190 nan 0.000 0.426 11 G N 3.897 112.728 108.800 0.052 0.000 2.524 11 G HA2 0.892 4.847 3.960 -0.008 0.000 0.310 11 G HA3 0.892 4.847 3.960 -0.008 0.000 0.310 11 G C -1.135 173.782 174.900 0.029 0.000 1.279 11 G CA -0.845 44.280 45.100 0.040 0.000 0.974 11 G HN 1.817 nan 8.290 nan 0.000 0.484 12 L N -0.325 120.921 121.223 0.039 0.000 2.643 12 L HA 0.611 4.946 4.340 -0.008 0.000 0.257 12 L C -1.603 175.323 176.870 0.094 0.000 0.922 12 L CA -1.095 53.777 54.840 0.053 0.000 0.909 12 L CB 1.645 43.739 42.059 0.058 0.000 1.424 12 L HN 0.420 nan 8.230 nan 0.000 0.422 13 I N 2.445 123.085 120.570 0.118 0.000 2.325 13 I HA 0.340 4.505 4.170 -0.008 0.000 0.291 13 I C -0.602 175.634 176.117 0.198 0.000 1.019 13 I CA -0.176 61.201 61.300 0.128 0.000 1.302 13 I CB 1.358 39.408 38.000 0.084 0.000 1.401 13 I HN 0.637 nan 8.210 nan 0.000 0.485 14 C N 6.008 125.387 119.300 0.132 0.000 2.653 14 C HA 0.323 4.777 4.460 -0.008 0.000 0.291 14 C C 0.404 175.424 174.990 0.050 0.000 1.064 14 C CA -0.432 58.639 59.018 0.088 0.000 1.469 14 C CB -0.810 26.974 27.740 0.073 0.000 1.861 14 C HN 1.004 nan 8.230 nan 0.000 0.434 15 D N 1.692 122.115 120.400 0.038 0.000 4.529 15 D HA -0.218 4.417 4.640 -0.008 0.000 0.151 15 D C 0.744 177.083 176.300 0.064 0.000 0.685 15 D CA 2.382 56.402 54.000 0.032 0.000 1.198 15 D CB -0.668 40.139 40.800 0.012 0.000 0.658 15 D HN 0.573 nan 8.370 nan 0.000 0.542 16 D N 0.428 120.866 120.400 0.062 0.000 2.077 16 D HA 0.344 4.979 4.640 -0.008 0.000 0.196 16 D C 0.879 177.286 176.300 0.179 0.000 0.986 16 D CA 2.184 56.236 54.000 0.087 0.000 0.829 16 D CB -0.048 40.765 40.800 0.022 0.000 0.983 16 D HN 0.472 nan 8.370 nan 0.000 0.453 17 A N -0.854 122.046 122.820 0.133 0.000 3.502 17 A HA 0.699 5.014 4.320 -0.008 0.000 0.264 17 A C -1.367 176.292 177.584 0.125 0.000 1.099 17 A CA -0.557 51.588 52.037 0.180 0.000 0.690 17 A CB 0.794 19.838 19.000 0.074 0.000 1.449 17 A HN -0.069 nan 8.150 nan 0.000 0.700 18 V N 0.057 120.034 119.914 0.105 0.000 2.789 18 V HA 0.597 4.712 4.120 -0.008 0.000 0.311 18 V C -1.165 174.966 176.094 0.060 0.000 1.073 18 V CA -0.265 62.082 62.300 0.079 0.000 0.921 18 V CB 1.414 33.278 31.823 0.069 0.000 1.009 18 V HN 0.638 nan 8.190 nan 0.000 0.426 19 I N 3.759 124.368 120.570 0.065 0.000 2.648 19 I HA 0.685 4.850 4.170 -0.008 0.000 0.304 19 I C -0.612 175.540 176.117 0.058 0.000 1.009 19 I CA -0.480 60.859 61.300 0.066 0.000 1.114 19 I CB 1.756 39.810 38.000 0.089 0.000 1.293 19 I HN 0.345 nan 8.210 nan 0.000 0.449 20 L N 4.013 125.269 121.223 0.055 0.000 2.422 20 L HA 0.943 5.278 4.340 -0.008 0.000 0.264 20 L C -0.723 176.184 176.870 0.062 0.000 0.984 20 L CA -0.656 54.214 54.840 0.051 0.000 0.819 20 L CB 2.087 44.166 42.059 0.034 0.000 1.330 20 L HN 0.791 nan 8.230 nan 0.000 0.410 21 A N 0.886 123.743 122.820 0.061 0.000 2.549 21 A HA 0.896 5.211 4.320 -0.008 0.000 0.297 21 A C -0.480 177.135 177.584 0.051 0.000 1.061 21 A CA -0.095 51.980 52.037 0.064 0.000 0.690 21 A CB 2.136 21.180 19.000 0.073 0.000 1.287 21 A HN 0.728 nan 8.150 nan 0.000 0.402 22 T N -1.613 112.966 114.554 0.041 0.000 2.572 22 T HA 0.799 5.144 4.350 -0.008 0.000 0.244 22 T C -1.509 173.214 174.700 0.037 0.000 0.860 22 T CA 0.260 62.382 62.100 0.037 0.000 1.125 22 T CB 1.704 70.582 68.868 0.017 0.000 1.491 22 T HN 1.074 nan 8.240 nan 0.000 0.532 23 D N -0.282 120.139 120.400 0.035 0.000 2.763 23 D HA 0.185 4.820 4.640 -0.008 0.000 0.235 23 D C -0.612 175.705 176.300 0.028 0.000 1.334 23 D CA -0.707 53.314 54.000 0.034 0.000 0.950 23 D CB 1.530 42.357 40.800 0.045 0.000 1.433 23 D HN 0.675 nan 8.370 nan 0.000 0.580 24 K N 2.184 122.595 120.400 0.018 0.000 3.120 24 K HA 0.015 4.330 4.320 -0.008 0.000 0.275 24 K C 0.505 177.116 176.600 0.018 0.000 0.914 24 K CA 0.034 56.328 56.287 0.013 0.000 1.125 24 K CB -0.085 32.418 32.500 0.006 0.000 1.053 24 K HN 0.220 nan 8.250 nan 0.000 0.450 25 R N 1.208 121.724 120.500 0.028 0.000 2.320 25 R HA 0.313 4.648 4.340 -0.008 0.000 0.319 25 R C -0.910 175.410 176.300 0.034 0.000 0.969 25 R CA -0.245 55.869 56.100 0.023 0.000 0.857 25 R CB 0.969 31.282 30.300 0.020 0.000 1.160 25 R HN 0.178 nan 8.270 nan 0.000 0.491 26 A N 2.348 125.181 122.820 0.023 0.000 2.286 26 A HA 0.528 4.843 4.320 -0.008 0.000 0.286 26 A C -0.630 176.955 177.584 0.002 0.000 1.097 26 A CA -0.519 51.537 52.037 0.033 0.000 0.821 26 A CB 0.881 19.898 19.000 0.030 0.000 1.076 26 A HN 0.755 nan 8.150 nan 0.000 0.490 27 S N 0.733 116.443 115.700 0.017 0.000 2.461 27 S HA 0.355 4.820 4.470 -0.008 0.000 0.216 27 S C -0.977 173.614 174.600 -0.016 0.000 1.201 27 S CA -0.382 57.777 58.200 -0.069 0.000 1.171 27 S CB 0.594 63.740 63.200 -0.090 0.000 1.169 27 S HN 0.853 nan 8.310 nan 0.000 0.456 28 L N 4.111 125.310 121.223 -0.041 0.000 2.358 28 L HA 0.626 4.961 4.340 -0.008 0.000 0.274 28 L C 0.997 177.865 176.870 -0.004 0.000 1.136 28 L CA 1.358 56.200 54.840 0.003 0.000 0.970 28 L CB -0.916 41.142 42.059 -0.001 0.000 1.314 28 L HN 1.060 nan 8.230 nan 0.000 0.427 29 G N 4.330 113.165 108.800 0.057 0.000 2.602 29 G HA2 -0.526 3.429 3.960 -0.008 0.000 0.306 29 G HA3 -0.526 3.429 3.960 -0.008 0.000 0.306 29 G C 0.936 175.813 174.900 -0.038 0.000 1.301 29 G CA 0.700 45.846 45.100 0.077 0.000 0.974 29 G HN 0.972 nan 8.290 nan 0.000 0.547 30 N N -0.486 118.206 118.700 -0.014 0.000 2.187 30 N HA -0.116 4.619 4.740 -0.008 0.000 0.194 30 N C 1.104 176.550 175.510 -0.106 0.000 1.002 30 N CA 2.274 55.292 53.050 -0.054 0.000 0.882 30 N CB -0.215 38.264 38.487 -0.015 0.000 1.003 30 N HN 1.015 nan 8.380 nan 0.000 0.443 31 L N 0.445 121.614 121.223 -0.089 0.000 2.399 31 L HA 0.405 4.739 4.340 -0.008 0.000 0.266 31 L C -0.731 176.068 176.870 -0.118 0.000 1.114 31 L CA -0.718 54.072 54.840 -0.083 0.000 0.804 31 L CB 1.445 43.476 42.059 -0.046 0.000 1.146 31 L HN -0.073 nan 8.230 nan 0.000 0.451 32 V N 5.831 125.688 119.914 -0.095 0.000 2.334 32 V HA 0.478 4.593 4.120 -0.008 0.000 0.267 32 V C 0.970 177.034 176.094 -0.051 0.000 1.040 32 V CA 0.235 62.481 62.300 -0.090 0.000 0.866 32 V CB -0.082 31.694 31.823 -0.078 0.000 1.019 32 V HN 1.035 nan 8.190 nan 0.000 0.468 33 A N 3.148 125.944 122.820 -0.041 0.000 1.861 33 A HA 0.086 4.401 4.320 -0.008 0.000 0.212 33 A C 0.953 178.533 177.584 -0.007 0.000 1.199 33 A CA 0.739 52.766 52.037 -0.018 0.000 0.613 33 A CB 0.062 19.058 19.000 -0.006 0.000 0.846 33 A HN 0.682 nan 8.150 nan 0.000 0.446 34 D N -0.573 119.825 120.400 -0.003 0.000 2.471 34 D HA 0.178 4.813 4.640 -0.008 0.000 0.245 34 D C -0.156 176.146 176.300 0.003 0.000 1.116 34 D CA -0.310 53.694 54.000 0.006 0.000 0.853 34 D CB 1.152 41.963 40.800 0.018 0.000 1.123 34 D HN 0.187 nan 8.370 nan 0.000 0.540 35 K N 2.412 122.813 120.400 0.001 0.000 2.589 35 K HA -0.035 4.280 4.320 -0.008 0.000 0.192 35 K C -0.471 176.131 176.600 0.004 0.000 1.029 35 K CA 0.782 57.068 56.287 -0.001 0.000 1.031 35 K CB 0.282 32.781 32.500 -0.002 0.000 0.821 35 K HN 0.502 nan 8.250 nan 0.000 0.502 36 E N -0.260 119.945 120.200 0.008 0.000 2.616 36 E HA 0.126 4.471 4.350 -0.008 0.000 0.347 36 E C -1.968 174.640 176.600 0.013 0.000 1.058 36 E CA -0.213 56.192 56.400 0.009 0.000 0.668 36 E CB 1.087 30.791 29.700 0.008 0.000 1.401 36 E HN 0.235 nan 8.360 nan 0.000 0.400 37 A N 3.028 125.858 122.820 0.016 0.000 2.304 37 A HA 0.485 4.800 4.320 -0.008 0.000 0.314 37 A C -0.209 177.377 177.584 0.003 0.000 1.187 37 A CA -0.629 51.423 52.037 0.026 0.000 0.810 37 A CB 1.048 20.074 19.000 0.044 0.000 1.183 37 A HN 0.292 nan 8.150 nan 0.000 0.487 38 K N 1.596 121.983 120.400 -0.022 0.000 2.451 38 K HA 0.094 4.409 4.320 -0.008 0.000 0.280 38 K C 0.183 176.690 176.600 -0.154 0.000 1.020 38 K CA 0.467 56.666 56.287 -0.147 0.000 1.008 38 K CB 0.400 32.739 32.500 -0.268 0.000 0.917 38 K HN 0.711 nan 8.250 nan 0.000 0.478 39 K N 2.874 123.165 120.400 -0.182 0.000 2.438 39 K HA 0.123 4.438 4.320 -0.008 0.000 0.206 39 K C -0.777 175.743 176.600 -0.134 0.000 1.081 39 K CA -0.230 56.012 56.287 -0.075 0.000 1.053 39 K CB 0.531 33.036 32.500 0.008 0.000 0.908 39 K HN 0.247 nan 8.250 nan 0.000 0.556 40 L N 1.262 122.274 121.223 -0.351 0.000 2.377 40 L HA 0.407 4.742 4.340 -0.008 0.000 0.270 40 L C -1.749 174.898 176.870 -0.371 0.000 0.991 40 L CA -0.642 54.058 54.840 -0.234 0.000 0.851 40 L CB 0.628 42.610 42.059 -0.129 0.000 1.218 40 L HN -0.050 nan 8.230 nan 0.000 0.420 41 Y N 3.154 123.466 120.300 0.019 0.000 2.393 41 Y HA 0.461 5.006 4.550 -0.008 0.000 0.341 41 Y C 0.040 175.946 175.900 0.011 0.000 0.988 41 Y CA -0.709 57.400 58.100 0.015 0.000 1.078 41 Y CB 1.736 40.208 38.460 0.020 0.000 1.203 41 Y HN 0.438 nan 8.280 nan 0.000 0.453 42 K N 5.061 125.551 120.400 0.151 0.000 2.268 42 K HA 0.225 4.540 4.320 -0.008 0.000 0.276 42 K C 0.662 177.321 176.600 0.099 0.000 1.080 42 K CA -0.386 55.957 56.287 0.093 0.000 0.910 42 K CB 0.367 32.896 32.500 0.048 0.000 1.163 42 K HN 0.846 nan 8.250 nan 0.000 0.465 43 I N 0.683 121.304 120.570 0.085 0.000 2.193 43 I HA 0.062 4.226 4.170 -0.008 0.000 0.240 43 I C 0.233 176.382 176.117 0.053 0.000 1.084 43 I CA 1.036 62.371 61.300 0.058 0.000 1.365 43 I CB -0.825 37.195 38.000 0.035 0.000 1.064 43 I HN 0.601 nan 8.210 nan 0.000 0.410 44 D N 0.088 120.526 120.400 0.063 0.000 2.533 44 D HA 0.208 4.843 4.640 -0.008 0.000 0.247 44 D C 0.523 176.897 176.300 0.122 0.000 1.056 44 D CA -0.439 53.607 54.000 0.076 0.000 1.054 44 D CB 1.724 42.556 40.800 0.054 0.000 1.400 44 D HN -0.028 nan 8.370 nan 0.000 0.533 45 D N -0.106 120.401 120.400 0.177 0.000 2.218 45 D HA -0.150 4.485 4.640 -0.008 0.000 0.204 45 D C 0.840 177.336 176.300 0.327 0.000 0.976 45 D CA 1.354 55.505 54.000 0.252 0.000 0.853 45 D CB -0.014 40.994 40.800 0.347 0.000 0.939 45 D HN 0.503 nan 8.370 nan 0.000 0.481 46 Y N -0.695 119.623 120.300 0.030 0.000 2.445 46 Y HA 0.262 4.808 4.550 -0.008 0.000 0.247 46 Y C 0.460 176.399 175.900 0.065 0.000 1.129 46 Y CA -0.667 57.467 58.100 0.057 0.000 1.251 46 Y CB 0.911 39.420 38.460 0.082 0.000 1.176 46 Y HN -0.199 nan 8.280 nan 0.000 0.522 47 I N -0.150 120.529 120.570 0.181 0.000 2.740 47 I HA 0.751 4.915 4.170 -0.008 0.000 0.303 47 I C -0.330 175.839 176.117 0.085 0.000 1.044 47 I CA -0.838 60.533 61.300 0.119 0.000 1.064 47 I CB 2.097 40.148 38.000 0.084 0.000 1.249 47 I HN -0.115 nan 8.210 nan 0.000 0.433 48 A N 5.182 128.050 122.820 0.079 0.000 2.610 48 A HA 0.984 5.299 4.320 -0.008 0.000 0.291 48 A C -1.047 176.586 177.584 0.083 0.000 1.086 48 A CA -0.692 51.389 52.037 0.073 0.000 0.677 48 A CB 1.920 20.946 19.000 0.045 0.000 1.278 48 A HN 0.768 nan 8.150 nan 0.000 0.414 49 M N -0.569 119.090 119.600 0.099 0.000 2.667 49 M HA 0.874 5.348 4.480 -0.008 0.000 0.286 49 M C -0.617 175.752 176.300 0.115 0.000 1.270 49 M CA -0.360 55.003 55.300 0.106 0.000 0.826 49 M CB 2.197 34.861 32.600 0.105 0.000 1.743 49 M HN 1.063 nan 8.290 nan 0.000 0.460 50 T N 0.503 115.121 114.554 0.106 0.000 2.890 50 T HA 0.662 5.007 4.350 -0.008 0.000 0.295 50 T C -0.495 174.273 174.700 0.113 0.000 0.993 50 T CA -0.788 61.373 62.100 0.101 0.000 0.979 50 T CB 0.670 69.582 68.868 0.073 0.000 0.967 50 T HN 0.809 nan 8.240 nan 0.000 0.441 51 I N 1.507 122.165 120.570 0.147 0.000 2.577 51 I HA 0.915 5.080 4.170 -0.008 0.000 0.300 51 I C -0.123 176.061 176.117 0.112 0.000 0.990 51 I CA -1.212 60.171 61.300 0.139 0.000 1.283 51 I CB 1.303 39.418 38.000 0.192 0.000 1.411 51 I HN 0.925 nan 8.210 nan 0.000 0.515 52 A N 3.383 126.261 122.820 0.097 0.000 2.517 52 A HA 0.813 5.128 4.320 -0.008 0.000 0.297 52 A C -0.025 177.608 177.584 0.081 0.000 1.050 52 A CA 0.116 52.204 52.037 0.085 0.000 0.694 52 A CB 0.898 19.940 19.000 0.072 0.000 1.277 52 A HN 1.898 nan 8.150 nan 0.000 0.400 53 G N 0.555 109.404 108.800 0.081 0.000 2.513 53 G HA2 0.166 4.121 3.960 -0.008 0.000 0.227 53 G HA3 0.166 4.121 3.960 -0.008 0.000 0.227 53 G C 0.685 175.637 174.900 0.087 0.000 1.176 53 G CA 0.465 45.610 45.100 0.076 0.000 0.967 53 G HN 2.255 nan 8.290 nan 0.000 0.587 54 S N 1.480 117.233 115.700 0.088 0.000 2.671 54 S HA 0.337 4.802 4.470 -0.008 0.000 0.331 54 S C 2.055 176.708 174.600 0.089 0.000 1.182 54 S CA 0.754 59.004 58.200 0.083 0.000 1.276 54 S CB -0.585 62.663 63.200 0.081 0.000 1.360 54 S HN 1.940 nan 8.310 nan 0.000 0.563 55 V N 5.232 125.196 119.914 0.083 0.000 2.254 55 V HA -0.159 3.956 4.120 -0.008 0.000 0.242 55 V C 2.718 178.853 176.094 0.069 0.000 1.024 55 V CA 2.068 64.419 62.300 0.084 0.000 1.009 55 V CB -2.020 29.850 31.823 0.079 0.000 0.653 55 V HN 0.772 nan 8.190 nan 0.000 0.474 56 G N -0.059 108.770 108.800 0.048 0.000 2.717 56 G HA2 -0.378 3.577 3.960 -0.008 0.000 0.224 56 G HA3 -0.378 3.577 3.960 -0.008 0.000 0.224 56 G C 1.083 175.998 174.900 0.025 0.000 1.088 56 G CA 1.673 46.789 45.100 0.028 0.000 0.734 56 G HN 0.695 nan 8.290 nan 0.000 0.616 57 D N 0.231 120.657 120.400 0.043 0.000 2.106 57 D HA 0.163 4.797 4.640 -0.008 0.000 0.203 57 D C 2.857 179.272 176.300 0.192 0.000 0.977 57 D CA 1.317 55.366 54.000 0.082 0.000 0.844 57 D CB -0.523 40.338 40.800 0.101 0.000 1.002 57 D HN 0.260 nan 8.370 nan 0.000 0.461 58 A N 0.648 123.565 122.820 0.162 0.000 1.898 58 A HA -0.196 4.119 4.320 -0.008 0.000 0.216 58 A C 1.999 179.614 177.584 0.051 0.000 1.181 58 A CA 1.183 53.296 52.037 0.125 0.000 0.620 58 A CB -0.509 18.559 19.000 0.114 0.000 0.819 58 A HN 0.091 nan 8.150 nan 0.000 0.442 59 Q N -0.309 119.512 119.800 0.036 0.000 1.968 59 Q HA -0.360 3.975 4.340 -0.008 0.000 0.216 59 Q C 2.461 178.434 176.000 -0.044 0.000 1.037 59 Q CA 2.307 58.094 55.803 -0.026 0.000 0.889 59 Q CB -1.206 27.537 28.738 0.009 0.000 0.998 59 Q HN 0.644 nan 8.270 nan 0.000 0.417 60 A N 0.978 123.805 122.820 0.010 0.000 1.884 60 A HA -0.217 4.098 4.320 -0.008 0.000 0.219 60 A C 2.165 179.766 177.584 0.028 0.000 1.197 60 A CA 1.877 53.927 52.037 0.022 0.000 0.637 60 A CB -0.946 18.086 19.000 0.054 0.000 0.827 60 A HN 0.469 nan 8.150 nan 0.000 0.450 61 I N -0.089 120.529 120.570 0.081 0.000 2.530 61 I HA -0.229 3.936 4.170 -0.008 0.000 0.257 61 I C 2.161 178.261 176.117 -0.030 0.000 1.179 61 I CA 1.065 62.394 61.300 0.047 0.000 1.440 61 I CB -0.499 37.527 38.000 0.043 0.000 1.087 61 I HN 0.204 nan 8.210 nan 0.000 0.440 62 V N 0.988 120.853 119.914 -0.081 0.000 2.251 62 V HA -0.250 3.865 4.120 -0.008 0.000 0.233 62 V C 2.429 178.457 176.094 -0.111 0.000 1.041 62 V CA 1.595 63.804 62.300 -0.151 0.000 1.000 62 V CB -0.889 30.704 31.823 -0.384 0.000 0.643 62 V HN 0.328 nan 8.190 nan 0.000 0.460 63 R N 0.458 120.884 120.500 -0.124 0.000 2.134 63 R HA -0.183 4.152 4.340 -0.008 0.000 0.248 63 R C 1.925 178.202 176.300 -0.038 0.000 1.143 63 R CA 1.620 57.676 56.100 -0.073 0.000 0.957 63 R CB -0.790 29.473 30.300 -0.062 0.000 0.867 63 R HN 0.417 nan 8.270 nan 0.000 0.441 64 L N 1.330 122.537 121.223 -0.026 0.000 2.821 64 L HA 0.002 4.337 4.340 -0.008 0.000 0.254 64 L C 1.659 178.520 176.870 -0.014 0.000 1.151 64 L CA 0.425 55.261 54.840 -0.007 0.000 0.937 64 L CB -0.223 41.848 42.059 0.019 0.000 1.141 64 L HN 0.343 nan 8.230 nan 0.000 0.425 65 L N -2.304 118.904 121.223 -0.025 0.000 2.824 65 L HA 0.137 4.472 4.340 -0.008 0.000 0.284 65 L C 1.936 178.794 176.870 -0.020 0.000 1.031 65 L CA 0.262 55.087 54.840 -0.027 0.000 1.226 65 L CB 0.176 42.212 42.059 -0.038 0.000 2.283 65 L HN -0.016 nan 8.230 nan 0.000 0.569 66 I N 1.316 121.873 120.570 -0.022 0.000 2.226 66 I HA -0.215 3.950 4.170 -0.008 0.000 0.245 66 I C 2.727 178.845 176.117 0.003 0.000 1.100 66 I CA 1.385 62.680 61.300 -0.008 0.000 1.374 66 I CB -0.639 37.356 38.000 -0.009 0.000 1.057 66 I HN 0.380 nan 8.210 nan 0.000 0.413 67 A N 0.720 123.539 122.820 -0.001 0.000 1.859 67 A HA -0.256 4.059 4.320 -0.008 0.000 0.217 67 A C 2.209 179.803 177.584 0.016 0.000 1.198 67 A CA 1.817 53.858 52.037 0.007 0.000 0.629 67 A CB -0.715 18.286 19.000 0.002 0.000 0.830 67 A HN 0.400 nan 8.150 nan 0.000 0.446 68 E N -0.425 119.783 120.200 0.014 0.000 2.448 68 E HA -0.119 4.226 4.350 -0.008 0.000 0.203 68 E C 1.843 178.473 176.600 0.051 0.000 1.046 68 E CA 0.830 57.247 56.400 0.028 0.000 0.871 68 E CB -0.212 29.496 29.700 0.015 0.000 0.790 68 E HN 0.624 nan 8.360 nan 0.000 0.545 69 A N 1.002 123.842 122.820 0.033 0.000 1.997 69 A HA 0.036 4.351 4.320 -0.008 0.000 0.214 69 A C 1.292 178.913 177.584 0.062 0.000 1.458 69 A CA 0.011 52.067 52.037 0.031 0.000 0.692 69 A CB -0.013 18.985 19.000 -0.003 0.000 1.145 69 A HN -0.019 nan 8.150 nan 0.000 0.515 70 K N 0.114 120.540 120.400 0.042 0.000 2.979 70 K HA 0.156 4.471 4.320 -0.008 0.000 0.250 70 K C 0.026 176.654 176.600 0.046 0.000 1.038 70 K CA 0.402 56.715 56.287 0.043 0.000 1.121 70 K CB -0.362 32.157 32.500 0.032 0.000 1.173 70 K HN 0.447 nan 8.250 nan 0.000 0.271 71 L N -2.650 118.615 121.223 0.071 0.000 1.645 71 L HA -0.011 4.324 4.340 -0.008 0.000 0.177 71 L C 1.358 178.275 176.870 0.078 0.000 1.266 71 L CA -0.122 54.752 54.840 0.056 0.000 1.244 71 L CB -0.222 41.865 42.059 0.046 0.000 2.568 71 L HN 0.255 nan 8.230 nan 0.000 0.502 72 Y N 1.232 121.521 120.300 -0.019 0.000 2.293 72 Y HA -0.172 4.373 4.550 -0.008 0.000 0.291 72 Y C 2.423 178.308 175.900 -0.026 0.000 1.137 72 Y CA 2.164 60.250 58.100 -0.024 0.000 1.202 72 Y CB 0.222 38.665 38.460 -0.027 0.000 0.990 72 Y HN 0.226 nan 8.280 nan 0.000 0.537 73 K N 0.248 120.827 120.400 0.299 0.000 2.009 73 K HA -0.223 4.092 4.320 -0.008 0.000 0.210 73 K C 1.960 178.613 176.600 0.089 0.000 1.049 73 K CA 2.068 58.463 56.287 0.181 0.000 0.929 73 K CB -0.198 32.351 32.500 0.083 0.000 0.714 73 K HN 0.369 nan 8.250 nan 0.000 0.440 74 M N 0.268 119.898 119.600 0.050 0.000 2.062 74 M HA -0.127 4.348 4.480 -0.008 0.000 0.259 74 M C 2.167 178.454 176.300 -0.021 0.000 1.076 74 M CA 1.539 56.846 55.300 0.012 0.000 1.122 74 M CB -0.464 32.141 32.600 0.009 0.000 1.312 74 M HN 0.102 nan 8.290 nan 0.000 0.412 75 R N -0.570 119.901 120.500 -0.049 0.000 2.276 75 R HA -0.131 4.204 4.340 -0.008 0.000 0.243 75 R C 0.999 177.224 176.300 -0.125 0.000 1.161 75 R CA 1.412 57.456 56.100 -0.094 0.000 1.007 75 R CB -0.487 29.733 30.300 -0.134 0.000 0.867 75 R HN 0.355 nan 8.270 nan 0.000 0.472 76 T N -1.685 112.797 114.554 -0.120 0.000 4.314 76 T HA 0.264 4.609 4.350 -0.008 0.000 0.262 76 T C 0.721 175.409 174.700 -0.020 0.000 0.939 76 T CA 0.467 62.499 62.100 -0.114 0.000 1.179 76 T CB -0.004 68.711 68.868 -0.255 0.000 0.973 76 T HN 0.424 nan 8.240 nan 0.000 0.525 77 G N 3.110 111.910 108.800 0.000 0.000 4.637 77 G HA2 -0.400 3.555 3.960 -0.008 0.000 0.359 77 G HA3 -0.400 3.555 3.960 -0.008 0.000 0.359 77 G C 0.277 175.202 174.900 0.041 0.000 1.577 77 G CA 0.740 45.849 45.100 0.015 0.000 1.463 77 G HN 0.780 nan 8.290 nan 0.000 0.849 78 R N 2.002 122.541 120.500 0.066 0.000 2.730 78 R HA 0.022 4.357 4.340 -0.008 0.000 0.327 78 R C 0.205 176.555 176.300 0.083 0.000 0.825 78 R CA 0.507 56.650 56.100 0.073 0.000 1.130 78 R CB -0.234 30.142 30.300 0.126 0.000 0.883 78 R HN 0.477 nan 8.270 nan 0.000 0.407 79 N N 5.532 124.190 118.700 -0.071 0.000 2.484 79 N HA -0.064 4.671 4.740 -0.008 0.000 0.295 79 N C -0.264 175.129 175.510 -0.196 0.000 1.240 79 N CA 0.316 53.298 53.050 -0.113 0.000 1.085 79 N CB -0.095 38.254 38.487 -0.229 0.000 1.465 79 N HN 0.387 nan 8.380 nan 0.000 0.496 80 I N 0.086 120.429 120.570 -0.378 0.000 2.731 80 I HA -0.255 3.909 4.170 -0.008 0.000 0.126 80 I C -2.015 173.839 176.117 -0.438 0.000 0.882 80 I CA -0.182 60.594 61.300 -0.872 0.000 2.786 80 I CB -1.471 36.130 38.000 -0.665 0.000 0.553 80 I HN 0.252 nan 8.210 nan 0.000 0.352 81 P HA -0.083 nan 4.420 nan 0.000 0.263 81 P C -1.393 175.817 177.300 -0.150 0.000 1.168 81 P CA -0.742 62.261 63.100 -0.160 0.000 0.759 81 P CB 0.085 31.721 31.700 -0.107 0.000 0.782 82 P HA -0.180 nan 4.420 nan 0.000 0.212 82 P C 1.303 178.503 177.300 -0.166 0.000 1.178 82 P CA 1.755 64.838 63.100 -0.029 0.000 0.915 82 P CB -0.415 31.368 31.700 0.138 0.000 0.788 83 L N -3.843 117.307 121.223 -0.121 0.000 2.740 83 L HA 0.087 4.422 4.340 -0.008 0.000 0.242 83 L C 2.014 178.682 176.870 -0.336 0.000 1.175 83 L CA 1.445 56.048 54.840 -0.395 0.000 0.859 83 L CB -1.337 40.735 42.059 0.021 0.000 0.992 83 L HN -0.096 nan 8.230 nan 0.000 0.454 84 A N -0.238 122.432 122.820 -0.250 0.000 1.988 84 A HA 0.005 4.320 4.320 -0.008 0.000 0.201 84 A C 2.259 179.720 177.584 -0.205 0.000 1.410 84 A CA 0.468 52.388 52.037 -0.195 0.000 0.832 84 A CB -0.944 17.961 19.000 -0.159 0.000 0.981 84 A HN 0.590 nan 8.150 nan 0.000 0.492 85 C N 0.434 119.595 119.300 -0.232 0.000 2.422 85 C HA 0.132 4.586 4.460 -0.008 0.000 0.279 85 C C 2.789 177.660 174.990 -0.198 0.000 1.305 85 C CA 1.249 60.151 59.018 -0.193 0.000 1.757 85 C CB -1.340 26.295 27.740 -0.175 0.000 1.962 85 C HN 0.653 nan 8.230 nan 0.000 0.499 86 A N 1.300 123.943 122.820 -0.294 0.000 1.865 86 A HA -0.132 4.183 4.320 -0.008 0.000 0.217 86 A C 2.271 179.687 177.584 -0.280 0.000 1.191 86 A CA 2.676 54.488 52.037 -0.375 0.000 0.623 86 A CB -1.568 16.941 19.000 -0.818 0.000 0.826 86 A HN 0.721 nan 8.150 nan 0.000 0.444 87 T N -0.278 114.119 114.554 -0.263 0.000 3.227 87 T HA 0.150 4.495 4.350 -0.008 0.000 0.257 87 T C 1.287 175.914 174.700 -0.121 0.000 1.162 87 T CA 0.631 62.624 62.100 -0.177 0.000 1.051 87 T CB -0.099 68.680 68.868 -0.149 0.000 0.953 87 T HN 0.165 nan 8.240 nan 0.000 0.535 88 L N 0.615 121.766 121.223 -0.120 0.000 2.071 88 L HA 0.266 4.601 4.340 -0.008 0.000 0.201 88 L C 2.306 179.120 176.870 -0.094 0.000 1.076 88 L CA 1.272 56.060 54.840 -0.086 0.000 0.755 88 L CB -0.661 41.353 42.059 -0.074 0.000 0.915 88 L HN 0.226 nan 8.230 nan 0.000 0.445 89 L N -1.057 120.099 121.223 -0.112 0.000 2.089 89 L HA -0.305 4.030 4.340 -0.008 0.000 0.213 89 L C 2.707 179.507 176.870 -0.116 0.000 1.079 89 L CA 1.637 56.402 54.840 -0.124 0.000 0.758 89 L CB -0.687 41.301 42.059 -0.118 0.000 0.891 89 L HN 0.400 nan 8.230 nan 0.000 0.433 90 S N -0.240 115.397 115.700 -0.104 0.000 2.400 90 S HA -0.177 4.288 4.470 -0.008 0.000 0.232 90 S C 1.788 176.359 174.600 -0.050 0.000 1.025 90 S CA 1.589 59.741 58.200 -0.081 0.000 0.993 90 S CB -0.113 63.032 63.200 -0.091 0.000 0.808 90 S HN 0.458 nan 8.310 nan 0.000 0.478 91 N N 0.743 119.413 118.700 -0.050 0.000 2.368 91 N HA 0.216 4.951 4.740 -0.008 0.000 0.178 91 N C 1.771 177.267 175.510 -0.023 0.000 1.021 91 N CA 1.058 54.103 53.050 -0.008 0.000 0.875 91 N CB -0.343 38.132 38.487 -0.020 0.000 1.020 91 N HN 0.432 nan 8.380 nan 0.000 0.433 92 I N 1.089 121.615 120.570 -0.074 0.000 2.208 92 I HA -0.238 3.927 4.170 -0.008 0.000 0.245 92 I C 1.943 177.959 176.117 -0.169 0.000 1.097 92 I CA 0.690 61.926 61.300 -0.107 0.000 1.363 92 I CB -0.082 37.845 38.000 -0.122 0.000 1.051 92 I HN 0.093 nan 8.210 nan 0.000 0.413 93 L N 0.240 121.335 121.223 -0.213 0.000 1.973 93 L HA -0.270 4.065 4.340 -0.008 0.000 0.208 93 L C 2.673 179.484 176.870 -0.099 0.000 1.073 93 L CA 2.078 56.746 54.840 -0.286 0.000 0.746 93 L CB -1.933 39.980 42.059 -0.244 0.000 0.891 93 L HN 0.424 nan 8.230 nan 0.000 0.433 94 H N -0.026 118.983 119.070 -0.101 0.000 2.466 94 H HA -0.187 4.364 4.556 -0.009 0.000 0.297 94 H C 2.224 177.532 175.328 -0.033 0.000 1.113 94 H CA 1.764 57.785 56.048 -0.046 0.000 1.273 94 H CB 0.371 30.108 29.762 -0.041 0.000 1.371 94 H HN 0.454 nan 8.280 nan 0.000 0.528 95 S N -0.352 115.248 115.700 -0.167 0.000 2.402 95 S HA -0.108 4.357 4.470 -0.008 0.000 0.233 95 S C 1.817 176.255 174.600 -0.269 0.000 1.030 95 S CA 1.314 59.369 58.200 -0.242 0.000 1.003 95 S CB -0.314 62.789 63.200 -0.162 0.000 0.813 95 S HN 0.280 nan 8.310 nan 0.000 0.477 96 S N 1.758 117.390 115.700 -0.114 0.000 2.526 96 S HA 0.293 4.758 4.470 -0.008 0.000 0.247 96 S C 1.365 176.049 174.600 0.139 0.000 1.076 96 S CA -0.515 57.709 58.200 0.040 0.000 1.105 96 S CB 0.063 63.476 63.200 0.355 0.000 0.793 96 S HN 0.749 nan 8.310 nan 0.000 0.458 97 R N 0.977 121.478 120.500 0.000 0.000 2.052 97 R HA 0.146 4.481 4.340 -0.008 0.000 0.226 97 R C 1.846 178.208 176.300 0.104 0.000 1.145 97 R CA 0.954 57.078 56.100 0.039 0.000 0.952 97 R CB -0.614 29.659 30.300 -0.046 0.000 0.847 97 R HN 0.284 nan 8.270 nan 0.000 0.431 98 M N 0.422 120.085 119.600 0.106 0.000 2.331 98 M HA -0.066 4.409 4.480 -0.008 0.000 0.260 98 M C -0.074 176.349 176.300 0.205 0.000 1.072 98 M CA 1.318 56.714 55.300 0.160 0.000 1.065 98 M CB -0.252 32.468 32.600 0.200 0.000 1.392 98 M HN 0.024 nan 8.290 nan 0.000 0.427 99 F N 0.043 119.986 119.950 -0.011 0.000 2.457 99 F HA 0.358 4.880 4.527 -0.008 0.000 0.330 99 F C -1.834 173.977 175.800 0.017 0.000 1.069 99 F CA -2.977 55.023 58.000 0.000 0.000 1.009 99 F CB 0.045 39.050 39.000 0.009 0.000 1.276 99 F HN -0.241 nan 8.300 nan 0.000 0.492 100 P HA 0.087 nan 4.420 nan 0.000 0.268 100 P C -0.812 176.552 177.300 0.106 0.000 1.541 100 P CA 0.462 63.618 63.100 0.094 0.000 1.093 100 P CB -0.224 31.482 31.700 0.010 0.000 1.551 101 F N 4.740 124.738 119.950 0.080 0.000 2.518 101 F HA 0.666 5.188 4.527 -0.009 0.000 0.338 101 F C 0.060 175.882 175.800 0.037 0.000 1.065 101 F CA -0.749 57.281 58.000 0.051 0.000 1.012 101 F CB 1.402 40.419 39.000 0.029 0.000 1.297 101 F HN 0.115 nan 8.300 nan 0.000 0.489 102 L N 1.166 122.777 121.223 0.646 0.000 2.866 102 L HA 0.655 4.990 4.340 -0.008 0.000 0.262 102 L C -1.239 175.823 176.870 0.320 0.000 0.986 102 L CA -0.326 54.718 54.840 0.339 0.000 0.925 102 L CB 1.157 43.316 42.059 0.168 0.000 1.484 102 L HN 0.748 nan 8.230 nan 0.000 0.414 103 T N 0.686 115.336 114.554 0.160 0.000 3.112 103 T HA 0.109 4.453 4.350 -0.008 0.000 0.371 103 T C -0.785 173.948 174.700 0.056 0.000 1.708 103 T CA -0.387 61.779 62.100 0.111 0.000 0.987 103 T CB 0.314 69.265 68.868 0.138 0.000 1.883 103 T HN 1.024 nan 8.240 nan 0.000 0.510 104 Q N 1.518 121.349 119.800 0.052 0.000 2.306 104 Q HA 0.786 5.120 4.340 -0.008 0.000 0.175 104 Q C 0.401 176.424 176.000 0.039 0.000 1.107 104 Q CA -0.404 55.422 55.803 0.039 0.000 1.170 104 Q CB 0.507 29.272 28.738 0.044 0.000 1.376 104 Q HN 0.754 nan 8.270 nan 0.000 0.618 105 I N 0.047 120.645 120.570 0.045 0.000 2.367 105 I HA 0.024 4.189 4.170 -0.008 0.000 0.311 105 I C -1.674 174.480 176.117 0.062 0.000 2.157 105 I CA -0.205 61.125 61.300 0.051 0.000 1.006 105 I CB 0.857 38.873 38.000 0.027 0.000 1.765 105 I HN 0.445 nan 8.210 nan 0.000 0.589 106 I N 6.768 127.384 120.570 0.076 0.000 2.498 106 I HA 0.553 4.718 4.170 -0.008 0.000 0.290 106 I C -0.389 175.787 176.117 0.100 0.000 1.032 106 I CA -0.784 60.570 61.300 0.090 0.000 1.073 106 I CB 1.954 40.002 38.000 0.080 0.000 1.251 106 I HN 0.275 nan 8.210 nan 0.000 0.426 107 I N 2.089 122.740 120.570 0.135 0.000 2.382 107 I HA 0.806 4.971 4.170 -0.008 0.000 0.286 107 I C -0.217 176.015 176.117 0.192 0.000 1.002 107 I CA -0.466 60.919 61.300 0.141 0.000 1.135 107 I CB 1.702 39.771 38.000 0.115 0.000 1.288 107 I HN 0.664 nan 8.210 nan 0.000 0.448 108 G N 4.029 112.909 108.800 0.134 0.000 2.675 108 G HA2 0.705 4.660 3.960 -0.008 0.000 0.297 108 G HA3 0.705 4.660 3.960 -0.008 0.000 0.297 108 G C -0.533 174.438 174.900 0.119 0.000 1.399 108 G CA -0.678 44.493 45.100 0.118 0.000 0.981 108 G HN 1.015 nan 8.290 nan 0.000 0.519 109 G N 0.023 108.910 108.800 0.145 0.000 2.798 109 G HA2 0.525 4.480 3.960 -0.008 0.000 0.286 109 G HA3 0.525 4.480 3.960 -0.008 0.000 0.286 109 G C -2.000 173.017 174.900 0.194 0.000 1.389 109 G CA -0.875 44.325 45.100 0.167 0.000 0.894 109 G HN 0.454 nan 8.290 nan 0.000 0.488 110 Y N 1.197 121.565 120.300 0.114 0.000 2.369 110 Y HA 0.329 4.874 4.550 -0.008 0.000 0.337 110 Y C 0.197 176.210 175.900 0.188 0.000 0.961 110 Y CA -0.790 57.383 58.100 0.121 0.000 1.186 110 Y CB 1.212 39.715 38.460 0.073 0.000 1.139 110 Y HN 0.451 nan 8.280 nan 0.000 0.494 111 D N 5.457 125.795 120.400 -0.103 0.000 2.390 111 D HA -0.001 4.634 4.640 -0.008 0.000 0.249 111 D C 1.247 177.578 176.300 0.052 0.000 1.144 111 D CA 0.247 54.237 54.000 -0.017 0.000 0.880 111 D CB 1.108 41.870 40.800 -0.065 0.000 1.182 111 D HN 0.841 nan 8.370 nan 0.000 0.451 112 L N 3.380 124.654 121.223 0.085 0.000 2.113 112 L HA -0.266 4.069 4.340 -0.008 0.000 0.221 112 L C 2.235 179.171 176.870 0.110 0.000 1.084 112 L CA 1.717 56.614 54.840 0.095 0.000 0.787 112 L CB -0.726 41.330 42.059 -0.005 0.000 0.893 112 L HN 0.590 nan 8.230 nan 0.000 0.440 113 L N -4.415 116.834 121.223 0.043 0.000 2.641 113 L HA 0.217 4.552 4.340 -0.008 0.000 0.207 113 L C 2.022 178.876 176.870 -0.027 0.000 1.049 113 L CA 0.268 55.127 54.840 0.032 0.000 0.866 113 L CB -0.349 41.725 42.059 0.025 0.000 1.264 113 L HN -0.099 nan 8.230 nan 0.000 0.483 114 E N 1.475 121.640 120.200 -0.059 0.000 2.472 114 E HA 0.177 4.521 4.350 -0.008 0.000 0.200 114 E C 0.960 177.457 176.600 -0.173 0.000 1.046 114 E CA 0.658 57.009 56.400 -0.081 0.000 0.871 114 E CB -0.056 29.615 29.700 -0.050 0.000 0.806 114 E HN 0.714 nan 8.360 nan 0.000 0.533 115 G N 0.675 109.259 108.800 -0.360 0.000 2.482 115 G HA2 -0.154 3.801 3.960 -0.008 0.000 0.214 115 G HA3 -0.154 3.801 3.960 -0.008 0.000 0.214 115 G C -0.442 173.923 174.900 -0.892 0.000 1.271 115 G CA -0.549 44.128 45.100 -0.705 0.000 0.944 115 G HN 0.379 nan 8.290 nan 0.000 0.568 116 A N 0.149 122.629 122.820 -0.567 0.000 2.401 116 A HA 0.656 4.971 4.320 -0.008 0.000 0.259 116 A C 0.309 177.791 177.584 -0.169 0.000 1.103 116 A CA 0.506 52.403 52.037 -0.233 0.000 0.789 116 A CB 0.549 19.567 19.000 0.030 0.000 1.035 116 A HN 0.672 nan 8.150 nan 0.000 0.491 117 K N 0.963 121.292 120.400 -0.118 0.000 2.422 117 K HA 0.628 4.943 4.320 -0.008 0.000 0.251 117 K C -1.890 174.549 176.600 -0.268 0.000 0.933 117 K CA -0.677 55.478 56.287 -0.221 0.000 0.798 117 K CB 2.090 34.577 32.500 -0.021 0.000 1.238 117 K HN 0.520 nan 8.250 nan 0.000 0.428 118 L N 3.259 124.159 121.223 -0.539 0.000 2.441 118 L HA 0.527 4.862 4.340 -0.008 0.000 0.270 118 L C -1.845 174.694 176.870 -0.551 0.000 0.973 118 L CA -0.347 54.272 54.840 -0.370 0.000 0.842 118 L CB 0.786 42.734 42.059 -0.184 0.000 1.239 118 L HN 0.440 nan 8.230 nan 0.000 0.406 119 F N 2.619 122.563 119.950 -0.011 0.000 2.495 119 F HA 0.701 5.223 4.527 -0.008 0.000 0.327 119 F C 0.610 176.403 175.800 -0.011 0.000 1.103 119 F CA -0.449 57.540 58.000 -0.017 0.000 0.949 119 F CB 2.278 41.265 39.000 -0.021 0.000 1.142 119 F HN 0.485 nan 8.300 nan 0.000 0.457 120 S N 2.686 118.487 115.700 0.168 0.000 2.722 120 S HA 0.893 5.358 4.470 -0.008 0.000 0.292 120 S C -1.457 173.194 174.600 0.085 0.000 1.135 120 S CA -0.392 57.866 58.200 0.096 0.000 1.003 120 S CB 1.174 64.406 63.200 0.054 0.000 1.067 120 S HN 0.503 nan 8.310 nan 0.000 0.546 121 L N 2.948 124.200 121.223 0.049 0.000 2.549 121 L HA 0.480 4.815 4.340 -0.008 0.000 0.259 121 L C -1.346 175.529 176.870 0.008 0.000 0.934 121 L CA -0.359 54.493 54.840 0.020 0.000 0.865 121 L CB 2.069 44.131 42.059 0.005 0.000 1.352 121 L HN 0.977 nan 8.230 nan 0.000 0.410 122 D N 3.048 123.447 120.400 -0.003 0.000 2.272 122 D HA 0.540 5.175 4.640 -0.008 0.000 0.247 122 D C -2.297 173.997 176.300 -0.011 0.000 0.990 122 D CA -1.981 52.018 54.000 -0.002 0.000 0.931 122 D CB 1.659 42.460 40.800 0.001 0.000 1.195 122 D HN 0.202 nan 8.370 nan 0.000 0.477 123 P HA -0.060 nan 4.420 nan 0.000 0.219 123 P C 1.648 178.953 177.300 0.009 0.000 1.146 123 P CA 0.668 63.775 63.100 0.013 0.000 0.808 123 P CB 0.321 32.059 31.700 0.064 0.000 0.779 124 L N -1.694 119.545 121.223 0.027 0.000 1.961 124 L HA -0.017 4.318 4.340 -0.008 0.000 0.209 124 L C 1.668 178.559 176.870 0.035 0.000 1.075 124 L CA 2.330 57.201 54.840 0.051 0.000 0.749 124 L CB -0.695 41.398 42.059 0.058 0.000 0.890 124 L HN 0.176 nan 8.230 nan 0.000 0.433 125 G N -2.271 106.536 108.800 0.012 0.000 4.362 125 G HA2 -0.032 3.923 3.960 -0.008 0.000 0.220 125 G HA3 -0.032 3.923 3.960 -0.008 0.000 0.220 125 G C 0.439 175.324 174.900 -0.026 0.000 0.795 125 G CA -0.121 44.974 45.100 -0.008 0.000 0.920 125 G HN 0.583 nan 8.290 nan 0.000 0.715 126 G N 0.656 109.446 108.800 -0.017 0.000 2.432 126 G HA2 0.464 4.419 3.960 -0.008 0.000 0.239 126 G HA3 0.464 4.419 3.960 -0.008 0.000 0.239 126 G C -0.115 174.777 174.900 -0.014 0.000 1.291 126 G CA 0.595 45.683 45.100 -0.019 0.000 0.863 126 G HN 0.732 nan 8.290 nan 0.000 0.560 127 M N 1.776 121.371 119.600 -0.009 0.000 2.501 127 M HA 0.572 5.046 4.480 -0.008 0.000 0.293 127 M C -1.647 174.683 176.300 0.050 0.000 1.192 127 M CA -0.929 54.382 55.300 0.018 0.000 0.886 127 M CB 2.386 34.979 32.600 -0.012 0.000 1.710 127 M HN 0.532 nan 8.290 nan 0.000 0.457 128 N N 1.472 120.230 118.700 0.097 0.000 2.264 128 N HA 0.235 4.970 4.740 -0.008 0.000 0.288 128 N C -1.974 173.626 175.510 0.149 0.000 1.094 128 N CA -0.538 52.569 53.050 0.094 0.000 0.817 128 N CB 2.602 41.106 38.487 0.029 0.000 1.604 128 N HN 0.753 nan 8.380 nan 0.000 0.473 129 E N 1.593 121.865 120.200 0.119 0.000 2.180 129 E HA 0.044 4.389 4.350 -0.008 0.000 0.283 129 E C -1.001 175.505 176.600 -0.157 0.000 1.061 129 E CA -0.183 56.163 56.400 -0.090 0.000 0.861 129 E CB 0.576 30.211 29.700 -0.109 0.000 1.056 129 E HN 0.385 nan 8.360 nan 0.000 0.407 130 E N 3.758 123.824 120.200 -0.224 0.000 2.130 130 E HA 0.082 4.427 4.350 -0.008 0.000 0.284 130 E C 0.020 176.499 176.600 -0.202 0.000 1.018 130 E CA 0.026 56.310 56.400 -0.193 0.000 0.817 130 E CB 0.893 30.483 29.700 -0.182 0.000 1.078 130 E HN 0.396 nan 8.360 nan 0.000 0.396 131 K N 1.520 121.829 120.400 -0.152 0.000 2.314 131 K HA 0.010 4.325 4.320 -0.008 0.000 0.198 131 K C 1.296 177.872 176.600 -0.039 0.000 1.045 131 K CA 1.293 57.521 56.287 -0.098 0.000 0.988 131 K CB 0.388 32.851 32.500 -0.060 0.000 0.783 131 K HN 0.631 nan 8.250 nan 0.000 0.484 132 T N -0.957 113.548 114.554 -0.081 0.000 3.608 132 T HA 0.212 4.557 4.350 -0.008 0.000 0.213 132 T C 0.284 174.912 174.700 -0.120 0.000 0.897 132 T CA -0.247 61.838 62.100 -0.024 0.000 1.533 132 T CB -0.179 68.670 68.868 -0.030 0.000 1.504 132 T HN 0.084 nan 8.240 nan 0.000 0.446 133 F N -0.557 119.138 119.950 -0.426 0.000 2.668 133 F HA 0.837 5.360 4.527 -0.007 0.000 0.309 133 F C -0.957 174.648 175.800 -0.325 0.000 1.117 133 F CA -1.063 56.679 58.000 -0.430 0.000 0.951 133 F CB 1.761 40.347 39.000 -0.689 0.000 1.323 133 F HN 0.429 nan 8.300 nan 0.000 0.451 134 T N 0.673 115.103 114.554 -0.208 0.000 2.840 134 T HA 0.843 5.187 4.350 -0.008 0.000 0.317 134 T C -1.959 172.754 174.700 0.023 0.000 1.401 134 T CA -0.107 61.890 62.100 -0.172 0.000 1.028 134 T CB 1.546 70.382 68.868 -0.053 0.000 1.317 134 T HN 1.663 nan 8.240 nan 0.000 0.495 135 A N 1.484 124.497 122.820 0.322 0.000 2.547 135 A HA 0.821 5.136 4.320 -0.008 0.000 0.297 135 A C -0.584 177.220 177.584 0.366 0.000 1.056 135 A CA -0.532 51.714 52.037 0.349 0.000 0.688 135 A CB 2.046 21.229 19.000 0.305 0.000 1.282 135 A HN 0.885 nan 8.150 nan 0.000 0.400 136 T N -0.140 114.521 114.554 0.180 0.000 2.900 136 T HA 0.865 5.210 4.350 -0.008 0.000 0.303 136 T C -0.300 174.444 174.700 0.074 0.000 1.142 136 T CA 0.522 62.678 62.100 0.093 0.000 1.007 136 T CB 1.628 70.536 68.868 0.067 0.000 1.156 136 T HN 2.671 nan 8.240 nan 0.000 0.490 137 G N 1.215 110.038 108.800 0.039 0.000 2.337 137 G HA2 0.319 4.274 3.960 -0.008 0.000 0.310 137 G HA3 0.319 4.274 3.960 -0.008 0.000 0.310 137 G C 0.739 175.649 174.900 0.017 0.000 1.534 137 G CA 0.573 45.697 45.100 0.042 0.000 0.982 137 G HN 1.555 nan 8.290 nan 0.000 0.672 138 S N -0.666 115.043 115.700 0.015 0.000 2.390 138 S HA -0.060 4.405 4.470 -0.008 0.000 0.234 138 S C 1.908 176.502 174.600 -0.011 0.000 1.063 138 S CA 2.484 60.668 58.200 -0.026 0.000 1.108 138 S CB -0.434 62.764 63.200 -0.004 0.000 0.975 138 S HN 2.228 nan 8.310 nan 0.000 0.442 139 G N 0.746 109.568 108.800 0.036 0.000 4.178 139 G HA2 0.457 4.412 3.960 -0.008 0.000 0.287 139 G HA3 0.457 4.412 3.960 -0.008 0.000 0.287 139 G C 0.755 175.689 174.900 0.057 0.000 1.293 139 G CA 0.297 45.425 45.100 0.046 0.000 1.393 139 G HN 0.634 nan 8.290 nan 0.000 0.623 140 S N 1.600 117.321 115.700 0.036 0.000 2.341 140 S HA 0.089 4.554 4.470 -0.008 0.000 0.216 140 S C 0.496 175.146 174.600 0.085 0.000 1.034 140 S CA 0.696 58.938 58.200 0.071 0.000 0.964 140 S CB -0.296 62.904 63.200 -0.001 0.000 0.882 140 S HN 0.211 nan 8.310 nan 0.000 0.469 141 P HA -0.039 nan 4.420 nan 0.000 0.223 141 P C 1.433 178.788 177.300 0.091 0.000 1.144 141 P CA 0.900 63.987 63.100 -0.023 0.000 0.783 141 P CB -0.281 31.375 31.700 -0.074 0.000 0.771 142 I N 0.397 121.016 120.570 0.082 0.000 2.193 142 I HA -0.182 3.983 4.170 -0.008 0.000 0.240 142 I C 2.691 178.880 176.117 0.119 0.000 1.084 142 I CA 1.426 62.778 61.300 0.086 0.000 1.365 142 I CB -1.115 36.924 38.000 0.065 0.000 1.064 142 I HN -0.101 nan 8.210 nan 0.000 0.410 143 A N 0.216 123.120 122.820 0.140 0.000 1.940 143 A HA -0.259 4.056 4.320 -0.008 0.000 0.219 143 A C 2.231 179.921 177.584 0.175 0.000 1.176 143 A CA 1.630 53.751 52.037 0.140 0.000 0.631 143 A CB -1.024 18.065 19.000 0.147 0.000 0.814 143 A HN 0.381 nan 8.150 nan 0.000 0.446 144 Y N 0.032 120.371 120.300 0.066 0.000 2.014 144 Y HA -0.160 4.385 4.550 -0.008 0.000 0.270 144 Y C 2.846 178.800 175.900 0.090 0.000 1.145 144 Y CA 1.388 59.552 58.100 0.106 0.000 1.106 144 Y CB -1.178 37.335 38.460 0.089 0.000 0.968 144 Y HN 0.305 nan 8.280 nan 0.000 0.484 145 G N -0.467 108.471 108.800 0.230 0.000 2.661 145 G HA2 -0.338 3.617 3.960 -0.008 0.000 0.224 145 G HA3 -0.338 3.617 3.960 -0.008 0.000 0.224 145 G C 1.820 176.755 174.900 0.059 0.000 1.114 145 G CA 1.812 46.989 45.100 0.127 0.000 0.751 145 G HN 0.334 nan 8.290 nan 0.000 0.609 146 V N 1.354 121.292 119.914 0.040 0.000 2.214 146 V HA -0.236 3.879 4.120 -0.008 0.000 0.244 146 V C 2.939 178.986 176.094 -0.078 0.000 1.045 146 V CA 2.091 64.385 62.300 -0.010 0.000 0.993 146 V CB -0.818 31.002 31.823 -0.006 0.000 0.633 146 V HN 0.444 nan 8.190 nan 0.000 0.449 147 L N -0.142 120.988 121.223 -0.156 0.000 2.010 147 L HA -0.293 4.042 4.340 -0.008 0.000 0.219 147 L C 2.526 179.107 176.870 -0.482 0.000 1.077 147 L CA 2.423 57.000 54.840 -0.438 0.000 0.773 147 L CB -0.877 40.773 42.059 -0.683 0.000 0.892 147 L HN 0.389 nan 8.230 nan 0.000 0.436 148 E N 0.259 120.343 120.200 -0.193 0.000 2.472 148 E HA -0.078 4.267 4.350 -0.008 0.000 0.200 148 E C 0.829 177.429 176.600 -0.000 0.000 1.046 148 E CA 0.780 57.187 56.400 0.011 0.000 0.871 148 E CB 0.117 29.940 29.700 0.204 0.000 0.806 148 E HN 0.453 nan 8.360 nan 0.000 0.533 149 A N -0.546 122.251 122.820 -0.038 0.000 2.959 149 A HA 0.603 4.917 4.320 -0.008 0.000 0.280 149 A C 0.559 178.122 177.584 -0.035 0.000 0.953 149 A CA -0.010 52.018 52.037 -0.015 0.000 1.047 149 A CB 0.262 19.266 19.000 0.006 0.000 1.147 149 A HN 0.175 nan 8.150 nan 0.000 0.489 150 G N -1.114 107.652 108.800 -0.057 0.000 4.782 150 G HA2 0.245 4.200 3.960 -0.008 0.000 0.221 150 G HA3 0.245 4.200 3.960 -0.008 0.000 0.221 150 G C -0.771 174.093 174.900 -0.059 0.000 0.706 150 G CA -0.085 44.981 45.100 -0.057 0.000 1.108 150 G HN 0.492 nan 8.290 nan 0.000 0.722 151 Y N 1.245 121.410 120.300 -0.225 0.000 2.350 151 Y HA 0.685 5.231 4.550 -0.007 0.000 0.338 151 Y C -1.512 174.305 175.900 -0.139 0.000 0.961 151 Y CA -1.085 56.865 58.100 -0.251 0.000 1.100 151 Y CB 2.245 40.393 38.460 -0.520 0.000 1.179 151 Y HN 0.038 nan 8.280 nan 0.000 0.454 152 D N 4.223 124.232 120.400 -0.652 0.000 2.498 152 D HA 0.369 5.004 4.640 -0.008 0.000 0.247 152 D C 0.671 176.566 176.300 -0.674 0.000 1.070 152 D CA -0.490 53.241 54.000 -0.448 0.000 0.842 152 D CB 1.522 42.166 40.800 -0.261 0.000 1.361 152 D HN 0.701 nan 8.370 nan 0.000 0.484 153 R N 1.564 121.868 120.500 -0.327 0.000 2.224 153 R HA -0.224 4.111 4.340 -0.008 0.000 0.251 153 R C -0.129 176.030 176.300 -0.234 0.000 1.123 153 R CA 2.074 58.063 56.100 -0.184 0.000 0.944 153 R CB -0.560 29.715 30.300 -0.042 0.000 0.910 153 R HN 0.576 nan 8.270 nan 0.000 0.440 154 D N 0.514 120.799 120.400 -0.193 0.000 2.590 154 D HA 0.172 4.807 4.640 -0.008 0.000 0.280 154 D C -0.084 176.127 176.300 -0.149 0.000 1.197 154 D CA -0.120 53.800 54.000 -0.133 0.000 0.967 154 D CB -0.023 40.733 40.800 -0.074 0.000 0.987 154 D HN 0.183 nan 8.370 nan 0.000 0.508 155 M N -0.379 119.103 119.600 -0.198 0.000 2.205 155 M HA 0.478 4.953 4.480 -0.008 0.000 0.344 155 M C 0.426 176.673 176.300 -0.087 0.000 1.085 155 M CA -0.978 54.229 55.300 -0.155 0.000 1.001 155 M CB 1.701 34.173 32.600 -0.214 0.000 1.626 155 M HN 0.084 nan 8.290 nan 0.000 0.442 156 S N 2.176 117.841 115.700 -0.059 0.000 2.822 156 S HA -0.038 4.427 4.470 -0.008 0.000 0.251 156 S C 1.381 175.974 174.600 -0.013 0.000 1.441 156 S CA 0.070 58.251 58.200 -0.031 0.000 0.983 156 S CB -0.065 63.119 63.200 -0.028 0.000 0.910 156 S HN 0.933 nan 8.310 nan 0.000 0.557 157 V N -1.774 118.139 119.914 -0.002 0.000 2.490 157 V HA -0.082 4.033 4.120 -0.008 0.000 0.250 157 V C 2.303 178.407 176.094 0.016 0.000 1.061 157 V CA 1.922 64.230 62.300 0.014 0.000 1.064 157 V CB -1.133 30.698 31.823 0.013 0.000 0.670 157 V HN 0.767 nan 8.190 nan 0.000 0.461 158 E N 0.776 120.975 120.200 -0.002 0.000 2.057 158 E HA -0.060 4.285 4.350 -0.008 0.000 0.190 158 E C 2.214 178.805 176.600 -0.015 0.000 0.969 158 E CA 1.183 57.577 56.400 -0.010 0.000 0.812 158 E CB -0.214 29.474 29.700 -0.019 0.000 0.777 158 E HN 0.770 nan 8.360 nan 0.000 0.455 159 E N 0.118 120.303 120.200 -0.024 0.000 2.510 159 E HA -0.086 4.259 4.350 -0.008 0.000 0.202 159 E C 1.592 178.179 176.600 -0.022 0.000 1.072 159 E CA 0.532 56.912 56.400 -0.034 0.000 0.883 159 E CB 0.004 29.671 29.700 -0.055 0.000 0.818 159 E HN 0.229 nan 8.360 nan 0.000 0.548 160 G N 1.179 109.979 108.800 0.000 0.000 2.524 160 G HA2 -0.114 3.841 3.960 -0.008 0.000 0.210 160 G HA3 -0.114 3.841 3.960 -0.008 0.000 0.210 160 G C 1.488 176.411 174.900 0.037 0.000 1.187 160 G CA 0.320 45.440 45.100 0.032 0.000 0.825 160 G HN 0.252 nan 8.290 nan 0.000 0.558 161 I N -0.250 120.343 120.570 0.040 0.000 2.850 161 I HA 0.092 4.257 4.170 -0.008 0.000 0.266 161 I C 2.076 178.194 176.117 0.001 0.000 1.257 161 I CA 0.757 62.081 61.300 0.041 0.000 1.465 161 I CB -0.232 37.799 38.000 0.051 0.000 1.091 161 I HN -0.064 nan 8.210 nan 0.000 0.467 162 K N 0.966 121.360 120.400 -0.009 0.000 2.029 162 K HA 0.084 4.399 4.320 -0.008 0.000 0.205 162 K C 2.114 178.705 176.600 -0.015 0.000 1.042 162 K CA 1.117 57.390 56.287 -0.022 0.000 0.949 162 K CB -0.806 31.677 32.500 -0.028 0.000 0.740 162 K HN 0.306 nan 8.250 nan 0.000 0.442 163 L N 1.764 122.980 121.223 -0.012 0.000 2.189 163 L HA -0.163 4.172 4.340 -0.008 0.000 0.214 163 L C 2.123 178.989 176.870 -0.006 0.000 1.097 163 L CA 1.745 56.577 54.840 -0.014 0.000 0.764 163 L CB -0.643 41.408 42.059 -0.013 0.000 0.900 163 L HN 0.168 nan 8.230 nan 0.000 0.436 164 A N -0.032 122.794 122.820 0.009 0.000 1.828 164 A HA -0.145 4.170 4.320 -0.008 0.000 0.215 164 A C 2.157 179.752 177.584 0.020 0.000 1.203 164 A CA 1.922 53.972 52.037 0.023 0.000 0.614 164 A CB -1.003 18.025 19.000 0.046 0.000 0.844 164 A HN 0.473 nan 8.150 nan 0.000 0.445 165 L N -0.335 120.896 121.223 0.013 0.000 1.976 165 L HA -0.311 4.024 4.340 -0.008 0.000 0.223 165 L C 2.070 178.945 176.870 0.008 0.000 1.081 165 L CA 1.934 56.778 54.840 0.007 0.000 0.784 165 L CB -1.168 40.885 42.059 -0.011 0.000 0.896 165 L HN 0.355 nan 8.230 nan 0.000 0.438 166 N N -0.072 118.628 118.700 -0.001 0.000 2.659 166 N HA -0.132 4.603 4.740 -0.008 0.000 0.194 166 N C 1.467 176.980 175.510 0.005 0.000 1.140 166 N CA 1.134 54.184 53.050 -0.001 0.000 0.936 166 N CB -0.187 38.294 38.487 -0.009 0.000 0.970 166 N HN 0.436 nan 8.380 nan 0.000 0.449 167 A N 0.032 122.858 122.820 0.010 0.000 1.878 167 A HA 0.093 4.408 4.320 -0.008 0.000 0.213 167 A C 2.204 179.810 177.584 0.037 0.000 1.192 167 A CA 0.384 52.435 52.037 0.023 0.000 0.619 167 A CB -0.456 18.557 19.000 0.021 0.000 0.837 167 A HN 0.198 nan 8.150 nan 0.000 0.446 168 L N -0.241 121.003 121.223 0.036 0.000 2.083 168 L HA -0.196 4.139 4.340 -0.008 0.000 0.209 168 L C 2.555 179.445 176.870 0.032 0.000 1.083 168 L CA 1.792 56.656 54.840 0.040 0.000 0.752 168 L CB -0.368 41.713 42.059 0.038 0.000 0.899 168 L HN 0.423 nan 8.230 nan 0.000 0.433 169 K N -0.251 120.163 120.400 0.022 0.000 2.009 169 K HA -0.174 4.141 4.320 -0.008 0.000 0.210 169 K C 2.164 178.777 176.600 0.022 0.000 1.049 169 K CA 1.768 58.065 56.287 0.017 0.000 0.929 169 K CB 0.018 32.523 32.500 0.008 0.000 0.714 169 K HN 0.195 nan 8.250 nan 0.000 0.440 170 S N 0.443 116.157 115.700 0.025 0.000 2.472 170 S HA -0.191 4.274 4.470 -0.008 0.000 0.213 170 S C 1.956 176.579 174.600 0.038 0.000 1.064 170 S CA 1.140 59.358 58.200 0.030 0.000 1.144 170 S CB -0.802 62.417 63.200 0.032 0.000 1.085 170 S HN 0.545 nan 8.310 nan 0.000 0.405 171 A N 1.904 124.753 122.820 0.048 0.000 1.916 171 A HA -0.334 3.981 4.320 -0.008 0.000 0.224 171 A C 2.168 179.784 177.584 0.054 0.000 1.366 171 A CA 2.685 54.755 52.037 0.056 0.000 0.692 171 A CB -1.212 17.828 19.000 0.068 0.000 0.841 171 A HN 0.569 nan 8.150 nan 0.000 0.480 172 M N -1.602 118.026 119.600 0.048 0.000 2.337 172 M HA -0.151 4.324 4.480 -0.008 0.000 0.261 172 M C 1.650 177.973 176.300 0.038 0.000 1.067 172 M CA 1.868 57.195 55.300 0.044 0.000 1.074 172 M CB -0.150 32.471 32.600 0.035 0.000 1.395 172 M HN 0.650 nan 8.290 nan 0.000 0.431 173 E N -0.359 119.861 120.200 0.034 0.000 2.685 173 E HA 0.079 4.424 4.350 -0.008 0.000 0.208 173 E C 0.446 177.066 176.600 0.033 0.000 0.996 173 E CA -0.094 56.324 56.400 0.029 0.000 1.054 173 E CB 0.583 30.296 29.700 0.021 0.000 1.075 173 E HN 0.115 nan 8.360 nan 0.000 0.460 174 R N 0.736 121.261 120.500 0.042 0.000 2.527 174 R HA 0.141 4.476 4.340 -0.008 0.000 0.402 174 R C -1.080 175.253 176.300 0.055 0.000 0.933 174 R CA -0.084 56.041 56.100 0.043 0.000 1.171 174 R CB 0.574 30.896 30.300 0.038 0.000 1.612 174 R HN 0.073 nan 8.270 nan 0.000 0.546 175 D N 0.043 120.485 120.400 0.070 0.000 2.593 175 D HA 0.104 4.739 4.640 -0.008 0.000 0.251 175 D C 1.218 177.601 176.300 0.139 0.000 1.140 175 D CA -0.147 53.914 54.000 0.102 0.000 0.855 175 D CB 1.685 42.548 40.800 0.104 0.000 1.267 175 D HN 0.020 nan 8.370 nan 0.000 0.532 176 T N 1.214 115.883 114.554 0.192 0.000 2.653 176 T HA -0.230 4.115 4.350 -0.008 0.000 0.268 176 T C 1.743 176.563 174.700 0.199 0.000 1.035 176 T CA 1.201 63.431 62.100 0.216 0.000 1.154 176 T CB -0.572 68.502 68.868 0.344 0.000 0.862 176 T HN 0.464 nan 8.240 nan 0.000 0.441 177 F N 1.134 121.093 119.950 0.016 0.000 2.619 177 F HA 0.337 4.859 4.527 -0.009 0.000 0.293 177 F C 1.722 177.534 175.800 0.020 0.000 1.119 177 F CA -0.492 57.518 58.000 0.018 0.000 1.445 177 F CB 0.359 39.370 39.000 0.018 0.000 1.119 177 F HN 0.078 nan 8.300 nan 0.000 0.573 178 S N -0.952 114.863 115.700 0.191 0.000 2.707 178 S HA 0.575 5.040 4.470 -0.008 0.000 0.276 178 S C 0.779 175.421 174.600 0.070 0.000 1.179 178 S CA 0.097 58.366 58.200 0.115 0.000 0.992 178 S CB 1.184 64.445 63.200 0.101 0.000 1.030 178 S HN 0.404 nan 8.310 nan 0.000 0.554 179 G N 1.376 110.207 108.800 0.052 0.000 2.141 179 G HA2 -0.167 3.788 3.960 -0.008 0.000 0.164 179 G HA3 -0.167 3.788 3.960 -0.008 0.000 0.164 179 G C -0.455 174.457 174.900 0.020 0.000 1.009 179 G CA -0.467 44.654 45.100 0.035 0.000 0.677 179 G HN 0.555 nan 8.290 nan 0.000 0.508 180 N N 1.026 119.736 118.700 0.017 0.000 2.511 180 N HA 0.587 5.321 4.740 -0.008 0.000 0.249 180 N C 0.672 176.188 175.510 0.011 0.000 0.971 180 N CA 1.309 54.364 53.050 0.008 0.000 0.938 180 N CB 0.873 39.360 38.487 -0.000 0.000 1.131 180 N HN 1.614 nan 8.380 nan 0.000 0.505 181 G N 2.518 111.324 108.800 0.009 0.000 2.881 181 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.681 181 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.681 181 G C -0.656 174.253 174.900 0.015 0.000 1.567 181 G CA -0.107 44.999 45.100 0.010 0.000 1.013 181 G HN 0.742 nan 8.290 nan 0.000 0.580 182 I N 0.113 120.692 120.570 0.016 0.000 2.686 182 I HA 0.768 4.933 4.170 -0.008 0.000 0.295 182 I C -0.117 176.019 176.117 0.031 0.000 1.114 182 I CA -0.713 60.601 61.300 0.023 0.000 1.038 182 I CB 2.091 40.105 38.000 0.022 0.000 1.238 182 I HN 0.898 nan 8.210 nan 0.000 0.420 183 S N 6.899 122.623 115.700 0.039 0.000 2.570 183 S HA 0.802 5.267 4.470 -0.008 0.000 0.286 183 S C -1.521 173.133 174.600 0.091 0.000 1.099 183 S CA -0.643 57.590 58.200 0.056 0.000 0.913 183 S CB 1.702 64.908 63.200 0.010 0.000 1.085 183 S HN 0.645 nan 8.310 nan 0.000 0.480 184 L N 2.444 123.765 121.223 0.164 0.000 2.588 184 L HA 0.751 5.086 4.340 -0.008 0.000 0.263 184 L C -1.300 175.642 176.870 0.120 0.000 0.935 184 L CA -0.312 54.681 54.840 0.255 0.000 0.891 184 L CB 1.653 43.990 42.059 0.463 0.000 1.318 184 L HN 0.860 nan 8.230 nan 0.000 0.409 185 A N 4.097 126.859 122.820 -0.097 0.000 2.449 185 A HA 0.835 5.150 4.320 -0.008 0.000 0.302 185 A C -1.682 175.743 177.584 -0.265 0.000 1.048 185 A CA -0.466 51.333 52.037 -0.395 0.000 0.708 185 A CB 2.263 21.111 19.000 -0.253 0.000 1.274 185 A HN 0.344 nan 8.150 nan 0.000 0.410 186 V N 3.351 123.044 119.914 -0.367 0.000 2.407 186 V HA 0.376 4.491 4.120 -0.008 0.000 0.291 186 V C -0.495 175.517 176.094 -0.135 0.000 1.018 186 V CA -0.365 61.846 62.300 -0.149 0.000 0.842 186 V CB 1.025 32.820 31.823 -0.047 0.000 0.996 186 V HN 0.784 nan 8.190 nan 0.000 0.426 187 I N 3.382 123.910 120.570 -0.070 0.000 2.581 187 I HA 0.833 4.998 4.170 -0.008 0.000 0.288 187 I C 0.284 176.367 176.117 -0.057 0.000 1.047 187 I CA 0.467 61.730 61.300 -0.061 0.000 1.374 187 I CB 1.304 39.309 38.000 0.008 0.000 1.423 187 I HN 0.625 nan 8.210 nan 0.000 0.549 188 T N 2.264 116.724 114.554 -0.155 0.000 2.769 188 T HA 0.306 4.651 4.350 -0.008 0.000 0.306 188 T C 0.667 175.022 174.700 -0.575 0.000 1.400 188 T CA -0.490 61.432 62.100 -0.297 0.000 1.007 188 T CB 1.098 69.815 68.868 -0.252 0.000 1.392 188 T HN 0.829 nan 8.240 nan 0.000 0.500 189 K N 1.614 121.352 120.400 -1.103 0.000 2.005 189 K HA -0.256 4.059 4.320 -0.008 0.000 0.229 189 K C 1.302 177.545 176.600 -0.596 0.000 1.050 189 K CA 2.882 58.576 56.287 -0.989 0.000 0.994 189 K CB -1.564 30.489 32.500 -0.745 0.000 0.736 189 K HN 0.794 nan 8.250 nan 0.000 0.448 190 D N 0.830 120.979 120.400 -0.417 0.000 2.218 190 D HA 0.011 4.646 4.640 -0.008 0.000 0.204 190 D C 1.249 177.313 176.300 -0.393 0.000 0.976 190 D CA 1.436 55.244 54.000 -0.320 0.000 0.853 190 D CB -0.021 40.669 40.800 -0.183 0.000 0.939 190 D HN 0.557 nan 8.370 nan 0.000 0.481 191 G N -1.891 106.669 108.800 -0.399 0.000 2.510 191 G HA2 0.479 4.434 3.960 -0.008 0.000 0.277 191 G HA3 0.479 4.434 3.960 -0.008 0.000 0.277 191 G C -1.932 172.825 174.900 -0.239 0.000 1.223 191 G CA -0.257 44.653 45.100 -0.316 0.000 0.887 191 G HN 0.173 nan 8.290 nan 0.000 0.485 192 V N 0.670 120.486 119.914 -0.164 0.000 2.577 192 V HA 0.451 4.566 4.120 -0.008 0.000 0.294 192 V C -1.079 174.916 176.094 -0.166 0.000 1.052 192 V CA -0.900 61.314 62.300 -0.144 0.000 0.891 192 V CB 1.468 33.236 31.823 -0.090 0.000 1.017 192 V HN 0.575 nan 8.190 nan 0.000 0.436 193 K N 4.928 125.181 120.400 -0.245 0.000 2.267 193 K HA 0.591 4.905 4.320 -0.008 0.000 0.282 193 K C -0.384 175.925 176.600 -0.485 0.000 1.078 193 K CA -0.094 55.996 56.287 -0.329 0.000 0.903 193 K CB 0.798 33.082 32.500 -0.361 0.000 1.111 193 K HN 0.640 nan 8.250 nan 0.000 0.475 194 I N 3.890 124.287 120.570 -0.288 0.000 2.379 194 I HA 0.168 4.333 4.170 -0.008 0.000 0.290 194 I C -0.168 175.850 176.117 -0.165 0.000 1.063 194 I CA -0.388 60.770 61.300 -0.237 0.000 1.351 194 I CB 0.088 38.027 38.000 -0.103 0.000 1.410 194 I HN 0.380 nan 8.210 nan 0.000 0.505 195 F N 5.123 125.063 119.950 -0.018 0.000 2.462 195 F HA 0.097 4.620 4.527 -0.006 0.000 0.360 195 F C 1.089 176.879 175.800 -0.016 0.000 1.134 195 F CA -0.670 57.320 58.000 -0.016 0.000 1.148 195 F CB 0.284 39.275 39.000 -0.015 0.000 1.147 195 F HN 0.474 nan 8.300 nan 0.000 0.550 196 E N 5.221 125.525 120.200 0.173 0.000 2.271 196 E HA -0.095 4.250 4.350 -0.008 0.000 0.255 196 E C 0.823 177.468 176.600 0.075 0.000 1.177 196 E CA 0.203 56.658 56.400 0.091 0.000 0.946 196 E CB -0.027 29.710 29.700 0.061 0.000 1.009 196 E HN 0.673 nan 8.360 nan 0.000 0.451 197 D N 4.282 124.720 120.400 0.063 0.000 3.818 197 D HA -0.374 4.261 4.640 -0.008 0.000 0.506 197 D C 1.439 177.746 176.300 0.012 0.000 1.227 197 D CA 2.708 56.729 54.000 0.036 0.000 1.422 197 D CB -0.367 40.446 40.800 0.022 0.000 0.651 197 D HN 0.704 nan 8.370 nan 0.000 0.626 198 E N 1.460 121.665 120.200 0.008 0.000 2.172 198 E HA -0.314 4.031 4.350 -0.008 0.000 0.213 198 E C 1.856 178.443 176.600 -0.022 0.000 1.051 198 E CA 2.199 58.596 56.400 -0.005 0.000 0.860 198 E CB -0.648 29.052 29.700 0.001 0.000 0.755 198 E HN 0.622 nan 8.360 nan 0.000 0.462 199 E N 1.177 121.365 120.200 -0.019 0.000 2.208 199 E HA -0.033 4.312 4.350 -0.008 0.000 0.193 199 E C 2.058 178.576 176.600 -0.137 0.000 0.988 199 E CA 1.019 57.385 56.400 -0.056 0.000 0.828 199 E CB -0.407 29.276 29.700 -0.027 0.000 0.763 199 E HN 0.411 nan 8.360 nan 0.000 0.478 200 I N 1.924 122.415 120.570 -0.133 0.000 2.032 200 I HA -0.371 3.794 4.170 -0.008 0.000 0.231 200 I C 2.669 178.695 176.117 -0.153 0.000 1.035 200 I CA 1.983 63.160 61.300 -0.206 0.000 1.312 200 I CB -0.755 37.193 38.000 -0.086 0.000 1.041 200 I HN 0.212 nan 8.210 nan 0.000 0.390 201 E N 2.258 122.407 120.200 -0.085 0.000 2.433 201 E HA -0.435 3.910 4.350 -0.008 0.000 0.231 201 E C 1.874 178.432 176.600 -0.070 0.000 1.133 201 E CA 2.766 59.129 56.400 -0.062 0.000 0.922 201 E CB -0.422 29.254 29.700 -0.040 0.000 0.773 201 E HN 0.638 nan 8.360 nan 0.000 0.460 202 K N 0.834 121.181 120.400 -0.088 0.000 2.071 202 K HA -0.246 4.069 4.320 -0.008 0.000 0.217 202 K C 2.142 178.695 176.600 -0.078 0.000 1.054 202 K CA 2.833 59.070 56.287 -0.083 0.000 0.937 202 K CB -0.704 31.733 32.500 -0.104 0.000 0.719 202 K HN 0.377 nan 8.250 nan 0.000 0.454 203 I N 0.398 120.907 120.570 -0.101 0.000 2.072 203 I HA -0.227 3.938 4.170 -0.008 0.000 0.235 203 I C 2.451 178.531 176.117 -0.061 0.000 1.058 203 I CA 1.149 62.396 61.300 -0.090 0.000 1.320 203 I CB -0.680 37.251 38.000 -0.115 0.000 1.047 203 I HN 0.157 nan 8.210 nan 0.000 0.397 204 L N 1.141 122.332 121.223 -0.054 0.000 2.556 204 L HA -0.232 4.103 4.340 -0.008 0.000 0.230 204 L C 1.368 178.218 176.870 -0.033 0.000 1.163 204 L CA 1.844 56.661 54.840 -0.038 0.000 0.819 204 L CB -0.860 41.181 42.059 -0.031 0.000 0.939 204 L HN 0.224 nan 8.230 nan 0.000 0.452 205 D N -2.152 118.226 120.400 -0.037 0.000 2.197 205 D HA -0.089 4.546 4.640 -0.008 0.000 0.212 205 D C 2.251 178.533 176.300 -0.030 0.000 0.963 205 D CA 1.176 55.157 54.000 -0.031 0.000 0.864 205 D CB 0.008 40.788 40.800 -0.032 0.000 1.009 205 D HN 0.395 nan 8.370 nan 0.000 0.479 206 S N -0.072 115.606 115.700 -0.036 0.000 2.469 206 S HA -0.092 4.373 4.470 -0.008 0.000 0.238 206 S C 1.188 175.770 174.600 -0.030 0.000 0.998 206 S CA 0.491 58.671 58.200 -0.033 0.000 0.957 206 S CB -0.354 62.822 63.200 -0.039 0.000 0.764 206 S HN 0.131 nan 8.310 nan 0.000 0.514 207 M N 0.742 120.324 119.600 -0.031 0.000 1.928 207 M HA 0.335 4.810 4.480 -0.008 0.000 0.181 207 M C 0.983 177.270 176.300 -0.022 0.000 1.134 207 M CA -0.402 54.882 55.300 -0.027 0.000 1.127 207 M CB 0.090 32.673 32.600 -0.028 0.000 1.067 207 M HN -0.033 nan 8.290 nan 0.000 0.595 208 K N 0.000 120.389 120.400 -0.019 0.000 2.780 208 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 208 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 208 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543