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 1c7f_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWG DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGESSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.498 177.300 0.330 0.000 1.155 2 P CA 0.000 63.222 63.100 0.203 0.000 0.800 2 P CB 0.000 31.896 31.700 0.327 0.000 0.726 3 K N 0.664 121.221 120.400 0.260 0.000 2.235 3 K HA 0.849 4.510 4.320 -1.099 0.000 0.266 3 K C -0.890 175.908 176.600 0.330 0.000 0.980 3 K CA -0.523 55.928 56.287 0.274 0.000 0.849 3 K CB 1.958 34.548 32.500 0.150 0.000 1.098 3 K HN 0.617 nan 8.250 nan 0.000 0.445 4 A N 3.265 126.218 122.820 0.221 0.000 2.365 4 A HA 0.613 4.274 4.320 -1.099 0.000 0.318 4 A C -1.604 175.889 177.584 -0.152 0.000 1.091 4 A CA -0.745 51.275 52.037 -0.030 0.000 0.763 4 A CB 1.031 19.831 19.000 -0.334 0.000 1.248 4 A HN 0.616 nan 8.150 nan 0.000 0.442 5 L N 2.635 123.541 121.223 -0.528 0.000 2.322 5 L HA 0.770 4.451 4.340 -1.099 0.000 0.281 5 L C -1.191 175.479 176.870 -0.334 0.000 1.014 5 L CA -0.234 54.151 54.840 -0.758 0.000 0.815 5 L CB 1.085 42.246 42.059 -1.497 0.000 1.247 5 L HN 0.574 nan 8.230 nan 0.000 0.421 6 I N 5.840 126.324 120.570 -0.142 0.000 2.418 6 I HA 0.464 3.975 4.170 -1.099 0.000 0.287 6 I C -0.931 175.262 176.117 0.126 0.000 1.008 6 I CA -0.817 60.522 61.300 0.064 0.000 1.104 6 I CB 1.877 39.971 38.000 0.156 0.000 1.264 6 I HN 0.278 nan 8.210 nan 0.000 0.438 7 V N 7.055 127.062 119.914 0.155 0.000 2.495 7 V HA 0.493 3.954 4.120 -1.099 0.000 0.298 7 V C -0.943 175.309 176.094 0.263 0.000 1.031 7 V CA -0.683 61.690 62.300 0.122 0.000 0.871 7 V CB 1.571 33.443 31.823 0.082 0.000 0.988 7 V HN 0.628 nan 8.190 nan 0.000 0.432 8 Y N 1.591 122.016 120.300 0.208 0.000 2.524 8 Y HA 0.913 4.803 4.550 -1.100 0.000 0.347 8 Y C 0.012 176.046 175.900 0.224 0.000 1.005 8 Y CA -1.265 56.937 58.100 0.170 0.000 1.025 8 Y CB 1.901 40.463 38.460 0.170 0.000 1.275 8 Y HN 0.684 nan 8.280 nan 0.000 0.460 9 G N 0.912 109.909 108.800 0.328 0.000 2.416 9 G HA2 0.515 3.816 3.960 -1.099 0.000 0.324 9 G HA3 0.515 3.816 3.960 -1.099 0.000 0.324 9 G C -1.432 173.635 174.900 0.278 0.000 1.194 9 G CA -0.853 44.417 45.100 0.285 0.000 0.922 9 G HN 0.782 nan 8.290 nan 0.000 0.467 10 S N 0.787 116.661 115.700 0.291 0.000 2.592 10 S HA 0.531 4.342 4.470 -1.099 0.000 0.275 10 S C 0.545 175.268 174.600 0.205 0.000 1.169 10 S CA -0.471 57.892 58.200 0.272 0.000 0.958 10 S CB 1.655 65.033 63.200 0.297 0.000 1.095 10 S HN 0.422 nan 8.310 nan 0.000 0.471 11 T N 2.015 116.693 114.554 0.206 0.000 3.034 11 T HA 0.076 3.767 4.350 -1.099 0.000 0.248 11 T C 1.690 176.459 174.700 0.114 0.000 1.040 11 T CA 1.056 63.207 62.100 0.084 0.000 1.107 11 T CB 0.045 68.851 68.868 -0.103 0.000 0.932 11 T HN 0.781 nan 8.240 nan 0.000 0.474 12 T N -1.282 113.388 114.554 0.192 0.000 3.092 12 T HA 0.487 4.177 4.350 -1.099 0.000 0.258 12 T C 1.668 176.434 174.700 0.110 0.000 1.031 12 T CA 0.736 62.922 62.100 0.143 0.000 0.925 12 T CB 0.270 69.238 68.868 0.167 0.000 1.036 12 T HN 0.431 nan 8.240 nan 0.000 0.544 13 G N 1.763 110.636 108.800 0.121 0.000 2.194 13 G HA2 -0.306 2.994 3.960 -1.099 0.000 0.236 13 G HA3 -0.306 2.994 3.960 -1.099 0.000 0.236 13 G C 0.978 175.934 174.900 0.095 0.000 0.987 13 G CA 0.236 45.395 45.100 0.098 0.000 0.635 13 G HN 0.472 nan 8.290 nan 0.000 0.520 14 N N 0.587 119.343 118.700 0.093 0.000 2.171 14 N HA -0.028 4.053 4.740 -1.099 0.000 0.184 14 N C 2.206 177.786 175.510 0.116 0.000 1.021 14 N CA 1.892 54.993 53.050 0.085 0.000 0.854 14 N CB -0.610 37.906 38.487 0.049 0.000 0.994 14 N HN 0.443 nan 8.380 nan 0.000 0.426 15 T N 0.951 115.565 114.554 0.100 0.000 2.915 15 T HA -0.099 3.592 4.350 -1.099 0.000 0.269 15 T C 1.710 176.429 174.700 0.031 0.000 1.071 15 T CA 0.841 63.013 62.100 0.120 0.000 1.132 15 T CB 0.068 68.999 68.868 0.105 0.000 0.878 15 T HN 0.408 nan 8.240 nan 0.000 0.479 16 E N 0.204 120.349 120.200 -0.092 0.000 2.072 16 E HA -0.178 3.513 4.350 -1.099 0.000 0.191 16 E C 1.976 178.404 176.600 -0.286 0.000 0.985 16 E CA 0.855 56.963 56.400 -0.485 0.000 0.801 16 E CB -0.246 29.305 29.700 -0.248 0.000 0.750 16 E HN 0.644 nan 8.360 nan 0.000 0.452 17 Y N 1.393 121.595 120.300 -0.163 0.000 2.224 17 Y HA -0.193 3.698 4.550 -1.099 0.000 0.289 17 Y C 2.248 178.073 175.900 -0.124 0.000 1.146 17 Y CA 2.231 60.263 58.100 -0.114 0.000 1.182 17 Y CB -0.506 37.917 38.460 -0.062 0.000 0.983 17 Y HN 0.010 nan 8.280 nan 0.000 0.524 18 T N 0.826 115.340 114.554 -0.066 0.000 2.708 18 T HA -0.191 3.500 4.350 -1.099 0.000 0.266 18 T C 2.159 176.632 174.700 -0.379 0.000 1.037 18 T CA 1.553 63.534 62.100 -0.198 0.000 1.146 18 T CB -0.859 67.990 68.868 -0.032 0.000 0.865 18 T HN 0.502 nan 8.240 nan 0.000 0.435 19 A N 1.996 124.655 122.820 -0.269 0.000 1.908 19 A HA -0.184 3.477 4.320 -1.099 0.000 0.218 19 A C 2.257 179.691 177.584 -0.250 0.000 1.181 19 A CA 1.588 53.476 52.037 -0.249 0.000 0.627 19 A CB -0.487 18.458 19.000 -0.090 0.000 0.818 19 A HN 0.562 nan 8.150 nan 0.000 0.445 20 E N -0.773 119.253 120.200 -0.289 0.000 2.150 20 E HA -0.110 3.581 4.350 -1.099 0.000 0.193 20 E C 1.990 178.437 176.600 -0.255 0.000 0.985 20 E CA 1.483 57.747 56.400 -0.226 0.000 0.814 20 E CB -0.513 29.063 29.700 -0.205 0.000 0.752 20 E HN 0.607 nan 8.360 nan 0.000 0.466 21 T N 1.863 116.181 114.554 -0.393 0.000 2.777 21 T HA -0.083 3.607 4.350 -1.099 0.000 0.266 21 T C 2.103 176.684 174.700 -0.198 0.000 1.040 21 T CA 0.783 62.684 62.100 -0.331 0.000 1.141 21 T CB -0.154 68.441 68.868 -0.455 0.000 0.868 21 T HN 0.084 nan 8.240 nan 0.000 0.444 22 I N 1.483 121.916 120.570 -0.227 0.000 2.179 22 I HA -0.176 3.335 4.170 -1.099 0.000 0.242 22 I C 2.939 178.999 176.117 -0.095 0.000 1.088 22 I CA 1.131 62.344 61.300 -0.143 0.000 1.357 22 I CB -0.534 37.331 38.000 -0.225 0.000 1.051 22 I HN 0.175 nan 8.210 nan 0.000 0.409 23 A N 0.842 123.602 122.820 -0.099 0.000 1.917 23 A HA -0.312 3.349 4.320 -1.099 0.000 0.219 23 A C 2.335 179.905 177.584 -0.023 0.000 1.182 23 A CA 2.369 54.376 52.037 -0.049 0.000 0.633 23 A CB -0.634 18.349 19.000 -0.029 0.000 0.819 23 A HN 0.342 nan 8.150 nan 0.000 0.448 24 R N 0.015 120.491 120.500 -0.041 0.000 2.081 24 R HA -0.100 3.581 4.340 -1.099 0.000 0.235 24 R C 1.856 178.158 176.300 0.003 0.000 1.131 24 R CA 1.884 57.973 56.100 -0.018 0.000 0.960 24 R CB -0.425 29.853 30.300 -0.037 0.000 0.856 24 R HN 0.523 nan 8.270 nan 0.000 0.436 25 E N 0.426 120.626 120.200 -0.001 0.000 2.106 25 E HA -0.146 3.545 4.350 -1.099 0.000 0.192 25 E C 2.072 178.702 176.600 0.049 0.000 0.984 25 E CA 1.242 57.657 56.400 0.026 0.000 0.806 25 E CB -0.224 29.501 29.700 0.042 0.000 0.750 25 E HN 0.398 nan 8.360 nan 0.000 0.458 26 L N 0.413 121.674 121.223 0.064 0.000 2.072 26 L HA -0.080 3.600 4.340 -1.099 0.000 0.205 26 L C 2.582 179.586 176.870 0.225 0.000 1.079 26 L CA 1.007 55.965 54.840 0.195 0.000 0.752 26 L CB -0.563 41.524 42.059 0.046 0.000 0.906 26 L HN 0.041 nan 8.230 nan 0.000 0.436 27 A N 0.105 122.999 122.820 0.123 0.000 1.908 27 A HA -0.254 3.407 4.320 -1.099 0.000 0.218 27 A C 1.861 179.479 177.584 0.057 0.000 1.181 27 A CA 2.150 54.245 52.037 0.096 0.000 0.627 27 A CB -0.601 18.434 19.000 0.059 0.000 0.818 27 A HN 0.367 nan 8.150 nan 0.000 0.445 28 D N -0.153 120.270 120.400 0.038 0.000 2.309 28 D HA 0.038 4.018 4.640 -1.099 0.000 0.212 28 D C 1.689 177.984 176.300 -0.009 0.000 0.968 28 D CA 1.199 55.207 54.000 0.014 0.000 0.882 28 D CB -0.213 40.595 40.800 0.013 0.000 0.918 28 D HN 0.463 nan 8.370 nan 0.000 0.503 29 A N -0.581 122.233 122.820 -0.009 0.000 2.307 29 A HA 0.478 4.139 4.320 -1.099 0.000 0.218 29 A C 1.700 179.192 177.584 -0.154 0.000 1.228 29 A CA 0.786 52.774 52.037 -0.082 0.000 0.857 29 A CB -0.071 18.883 19.000 -0.076 0.000 0.897 29 A HN 0.207 nan 8.150 nan 0.000 0.495 30 G N -2.275 106.472 108.800 -0.088 0.000 2.159 30 G HA2 -0.265 3.036 3.960 -1.099 0.000 0.227 30 G HA3 -0.265 3.036 3.960 -1.099 0.000 0.227 30 G C -0.013 174.818 174.900 -0.116 0.000 0.986 30 G CA 0.136 45.168 45.100 -0.113 0.000 0.651 30 G HN 0.376 nan 8.290 nan 0.000 0.523 31 Y N 1.685 121.980 120.300 -0.008 0.000 2.314 31 Y HA 0.459 4.350 4.550 -1.098 0.000 0.334 31 Y C 1.181 177.095 175.900 0.023 0.000 1.266 31 Y CA -0.090 58.015 58.100 0.008 0.000 1.391 31 Y CB 0.569 39.035 38.460 0.009 0.000 1.306 31 Y HN 0.356 nan 8.280 nan 0.000 0.558 32 E N 1.047 121.390 120.200 0.239 0.000 2.146 32 E HA 0.512 4.203 4.350 -1.099 0.000 0.282 32 E C -1.460 175.251 176.600 0.184 0.000 0.989 32 E CA -0.659 55.840 56.400 0.165 0.000 0.799 32 E CB 1.415 31.192 29.700 0.127 0.000 1.088 32 E HN 0.191 nan 8.360 nan 0.000 0.397 33 V N 2.681 122.678 119.914 0.138 0.000 2.448 33 V HA 0.210 3.671 4.120 -1.099 0.000 0.295 33 V C -0.417 175.738 176.094 0.101 0.000 1.025 33 V CA -0.842 61.516 62.300 0.098 0.000 0.859 33 V CB 1.734 33.589 31.823 0.053 0.000 0.988 33 V HN 0.723 nan 8.190 nan 0.000 0.431 34 D N 2.905 123.365 120.400 0.099 0.000 2.349 34 D HA 0.315 4.296 4.640 -1.099 0.000 0.232 34 D C -0.659 175.660 176.300 0.033 0.000 1.071 34 D CA 0.091 54.148 54.000 0.095 0.000 0.832 34 D CB 1.956 42.867 40.800 0.186 0.000 1.086 34 D HN 0.498 nan 8.370 nan 0.000 0.504 35 S N 4.227 119.972 115.700 0.076 0.000 2.498 35 S HA 0.535 4.345 4.470 -1.099 0.000 0.324 35 S C -0.525 174.162 174.600 0.146 0.000 1.071 35 S CA -0.723 57.554 58.200 0.128 0.000 1.113 35 S CB 0.388 63.678 63.200 0.149 0.000 0.976 35 S HN 0.374 nan 8.310 nan 0.000 0.462 36 R N 2.715 123.260 120.500 0.075 0.000 2.686 36 R HA 0.378 4.059 4.340 -1.099 0.000 0.286 36 R C -1.199 174.864 176.300 -0.395 0.000 0.969 36 R CA -1.023 55.041 56.100 -0.061 0.000 0.898 36 R CB 1.213 31.478 30.300 -0.058 0.000 1.183 36 R HN 0.533 nan 8.270 nan 0.000 0.456 37 D N 1.375 121.487 120.400 -0.481 0.000 2.372 37 D HA 0.099 4.080 4.640 -1.099 0.000 0.243 37 D C 0.742 176.812 176.300 -0.383 0.000 1.121 37 D CA 0.049 53.587 54.000 -0.770 0.000 0.898 37 D CB 1.719 42.316 40.800 -0.339 0.000 1.202 37 D HN 0.618 nan 8.370 nan 0.000 0.428 38 A N 3.517 126.156 122.820 -0.302 0.000 2.067 38 A HA 0.018 3.679 4.320 -1.099 0.000 0.219 38 A C 2.022 179.530 177.584 -0.127 0.000 1.158 38 A CA 1.616 53.553 52.037 -0.167 0.000 0.661 38 A CB -0.469 18.488 19.000 -0.073 0.000 0.801 38 A HN 0.640 nan 8.150 nan 0.000 0.452 39 A N 0.231 122.991 122.820 -0.100 0.000 2.015 39 A HA -0.026 3.635 4.320 -1.099 0.000 0.219 39 A C 2.212 179.758 177.584 -0.063 0.000 1.163 39 A CA 1.891 53.889 52.037 -0.064 0.000 0.646 39 A CB -0.576 18.400 19.000 -0.040 0.000 0.806 39 A HN 1.013 nan 8.150 nan 0.000 0.448 40 S N -0.999 114.658 115.700 -0.073 0.000 2.557 40 S HA 0.371 4.181 4.470 -1.099 0.000 0.223 40 S C 0.354 174.924 174.600 -0.050 0.000 0.969 40 S CA 0.165 58.334 58.200 -0.051 0.000 0.927 40 S CB -0.881 62.294 63.200 -0.042 0.000 0.806 40 S HN 0.895 nan 8.310 nan 0.000 0.489 41 V N -1.790 118.083 119.914 -0.069 0.000 2.994 41 V HA 0.708 4.169 4.120 -1.099 0.000 0.318 41 V C -0.823 175.233 176.094 -0.065 0.000 1.085 41 V CA -1.013 61.253 62.300 -0.057 0.000 0.998 41 V CB 1.747 33.532 31.823 -0.064 0.000 1.063 41 V HN 0.231 nan 8.190 nan 0.000 0.447 42 E N 1.193 121.361 120.200 -0.053 0.000 2.183 42 E HA 0.576 4.266 4.350 -1.099 0.000 0.271 42 E C 0.728 177.277 176.600 -0.086 0.000 0.919 42 E CA -0.285 56.077 56.400 -0.064 0.000 0.781 42 E CB 2.250 31.923 29.700 -0.045 0.000 1.140 42 E HN 0.899 nan 8.360 nan 0.000 0.402 43 A N 3.257 126.008 122.820 -0.114 0.000 1.902 43 A HA -0.046 3.615 4.320 -1.099 0.000 0.217 43 A C 1.422 178.907 177.584 -0.164 0.000 1.181 43 A CA 1.286 53.224 52.037 -0.164 0.000 0.623 43 A CB -0.800 18.098 19.000 -0.170 0.000 0.818 43 A HN 0.633 nan 8.150 nan 0.000 0.443 44 G N -0.975 107.756 108.800 -0.115 0.000 2.151 44 G HA2 0.422 3.723 3.960 -1.099 0.000 0.269 44 G HA3 0.422 3.723 3.960 -1.099 0.000 0.269 44 G C 1.188 176.036 174.900 -0.086 0.000 1.069 44 G CA 0.262 45.303 45.100 -0.099 0.000 1.080 44 G HN 1.678 nan 8.290 nan 0.000 0.405 45 G N 1.815 110.551 108.800 -0.107 0.000 2.168 45 G HA2 -0.281 3.019 3.960 -1.099 0.000 0.257 45 G HA3 -0.281 3.019 3.960 -1.099 0.000 0.257 45 G C 1.161 176.051 174.900 -0.016 0.000 0.997 45 G CA 0.672 45.737 45.100 -0.059 0.000 0.708 45 G HN 1.127 nan 8.290 nan 0.000 0.520 46 L N -0.643 120.529 121.223 -0.085 0.000 2.079 46 L HA 0.167 3.847 4.340 -1.099 0.000 0.210 46 L C 2.251 179.328 176.870 0.344 0.000 1.081 46 L CA 2.187 57.066 54.840 0.065 0.000 0.752 46 L CB -0.496 41.539 42.059 -0.041 0.000 0.896 46 L HN 0.237 nan 8.230 nan 0.000 0.433 47 F N -0.418 119.613 119.950 0.135 0.000 2.797 47 F HA 0.191 4.058 4.527 -1.100 0.000 0.302 47 F C 1.149 177.124 175.800 0.291 0.000 1.130 47 F CA -0.914 57.226 58.000 0.234 0.000 1.387 47 F CB -1.067 38.007 39.000 0.123 0.000 1.107 47 F HN 0.019 nan 8.300 nan 0.000 0.577 48 E N 0.583 120.975 120.200 0.320 0.000 2.465 48 E HA 0.202 3.893 4.350 -1.099 0.000 0.260 48 E C 1.506 178.126 176.600 0.034 0.000 0.980 48 E CA 1.024 57.515 56.400 0.151 0.000 0.927 48 E CB 0.345 30.085 29.700 0.066 0.000 0.934 48 E HN 0.447 nan 8.360 nan 0.000 0.459 49 G N 2.938 111.716 108.800 -0.037 0.000 2.199 49 G HA2 -0.287 3.014 3.960 -1.099 0.000 0.254 49 G HA3 -0.287 3.014 3.960 -1.099 0.000 0.254 49 G C -0.055 174.660 174.900 -0.308 0.000 0.982 49 G CA -0.173 44.799 45.100 -0.213 0.000 0.632 49 G HN 0.379 nan 8.290 nan 0.000 0.529 50 F N 1.652 121.635 119.950 0.056 0.000 2.421 50 F HA 0.477 4.346 4.527 -1.097 0.000 0.337 50 F C 1.279 177.088 175.800 0.015 0.000 1.105 50 F CA -0.840 57.177 58.000 0.028 0.000 1.049 50 F CB 1.267 40.270 39.000 0.005 0.000 1.139 50 F HN -0.077 nan 8.300 nan 0.000 0.479 51 D N 1.698 122.215 120.400 0.196 0.000 2.183 51 D HA -0.052 3.929 4.640 -1.099 0.000 0.203 51 D C 0.167 176.515 176.300 0.080 0.000 0.969 51 D CA 1.341 55.417 54.000 0.126 0.000 0.842 51 D CB 0.377 41.261 40.800 0.140 0.000 0.957 51 D HN 0.181 nan 8.370 nan 0.000 0.484 52 L N 0.377 121.630 121.223 0.051 0.000 2.455 52 L HA 0.364 4.045 4.340 -1.099 0.000 0.264 52 L C -1.459 175.317 176.870 -0.157 0.000 0.968 52 L CA -0.729 54.067 54.840 -0.073 0.000 0.827 52 L CB 2.533 44.492 42.059 -0.168 0.000 1.317 52 L HN -0.353 nan 8.230 nan 0.000 0.407 53 V N 5.636 125.412 119.914 -0.230 0.000 2.540 53 V HA 0.573 4.034 4.120 -1.099 0.000 0.302 53 V C -0.490 175.478 176.094 -0.210 0.000 1.035 53 V CA -0.529 61.541 62.300 -0.384 0.000 0.873 53 V CB 1.802 33.145 31.823 -0.800 0.000 0.992 53 V HN 0.630 nan 8.190 nan 0.000 0.428 54 L N 5.797 126.961 121.223 -0.099 0.000 2.356 54 L HA 0.646 4.326 4.340 -1.099 0.000 0.277 54 L C -0.960 176.031 176.870 0.202 0.000 0.996 54 L CA -0.444 54.491 54.840 0.158 0.000 0.822 54 L CB 1.851 44.091 42.059 0.302 0.000 1.256 54 L HN 0.390 nan 8.230 nan 0.000 0.413 55 L N 2.551 123.861 121.223 0.146 0.000 2.346 55 L HA 0.860 4.540 4.340 -1.099 0.000 0.276 55 L C 0.132 176.685 176.870 -0.529 0.000 1.006 55 L CA -0.541 54.316 54.840 0.030 0.000 0.817 55 L CB 2.113 44.289 42.059 0.195 0.000 1.272 55 L HN 0.689 nan 8.230 nan 0.000 0.421 56 G N 0.911 109.248 108.800 -0.772 0.000 2.682 56 G HA2 0.621 3.922 3.960 -1.099 0.000 0.300 56 G HA3 0.621 3.922 3.960 -1.099 0.000 0.300 56 G C -1.964 172.433 174.900 -0.838 0.000 1.391 56 G CA -0.410 43.749 45.100 -1.569 0.000 0.990 56 G HN 0.686 nan 8.290 nan 0.000 0.501 57 C N 1.204 120.065 119.300 -0.731 0.000 3.171 57 C HA 0.822 4.622 4.460 -1.099 0.000 0.336 57 C C 0.297 175.086 174.990 -0.335 0.000 1.198 57 C CA -0.209 58.473 59.018 -0.560 0.000 1.319 57 C CB 0.959 28.104 27.740 -0.991 0.000 1.682 57 C HN 1.213 nan 8.230 nan 0.000 0.497 58 S N 2.785 118.398 115.700 -0.145 0.000 2.713 58 S HA 0.803 4.613 4.470 -1.099 0.000 0.283 58 S C -0.409 174.020 174.600 -0.284 0.000 1.161 58 S CA -0.382 57.703 58.200 -0.192 0.000 0.999 58 S CB 1.378 64.547 63.200 -0.052 0.000 1.039 58 S HN 0.881 nan 8.310 nan 0.000 0.548 59 T N 1.479 115.690 114.554 -0.571 0.000 2.797 59 T HA 0.550 4.240 4.350 -1.099 0.000 0.279 59 T C -1.120 173.018 174.700 -0.935 0.000 0.991 59 T CA -0.310 61.465 62.100 -0.542 0.000 0.979 59 T CB 0.326 68.942 68.868 -0.420 0.000 0.943 59 T HN 0.734 nan 8.240 nan 0.000 0.444 60 W N 0.721 121.886 121.300 -0.226 0.000 3.698 60 W HA 0.713 4.726 4.660 -1.077 0.000 0.348 60 W C 0.531 176.925 176.519 -0.208 0.000 1.157 60 W CA -0.389 56.822 57.345 -0.223 0.000 0.951 60 W CB 0.572 29.944 29.460 -0.145 0.000 1.671 60 W HN 1.078 nan 8.180 nan 0.000 0.615 61 G N 1.208 110.091 108.800 0.138 0.000 2.784 61 G HA2 -0.045 3.256 3.960 -1.099 0.000 0.686 61 G HA3 -0.045 3.256 3.960 -1.099 0.000 0.686 61 G C -1.589 173.317 174.900 0.010 0.000 1.156 61 G CA -1.094 44.026 45.100 0.032 0.000 0.757 61 G HN 0.381 nan 8.290 nan 0.000 0.642 62 D N 2.797 123.210 120.400 0.023 0.000 2.428 62 D HA 0.414 4.394 4.640 -1.099 0.000 0.221 62 D C 1.095 177.393 176.300 -0.002 0.000 1.123 62 D CA 1.157 55.179 54.000 0.036 0.000 0.869 62 D CB 1.248 42.073 40.800 0.042 0.000 1.032 62 D HN 0.923 nan 8.370 nan 0.000 0.506 63 D N 0.533 120.924 120.400 -0.014 0.000 2.439 63 D HA -0.215 3.766 4.640 -1.099 0.000 0.172 63 D C -0.189 176.009 176.300 -0.169 0.000 1.026 63 D CA 1.657 55.621 54.000 -0.059 0.000 1.043 63 D CB -1.309 39.474 40.800 -0.028 0.000 1.098 63 D HN 0.382 nan 8.370 nan 0.000 0.467 64 S N -0.492 115.103 115.700 -0.176 0.000 2.759 64 S HA 0.760 4.570 4.470 -1.099 0.000 0.310 64 S C 0.270 174.699 174.600 -0.284 0.000 1.123 64 S CA -0.986 57.065 58.200 -0.248 0.000 0.959 64 S CB 1.728 64.857 63.200 -0.118 0.000 1.172 64 S HN 0.286 nan 8.310 nan 0.000 0.539 65 I N 1.185 121.608 120.570 -0.246 0.000 2.304 65 I HA 0.370 3.881 4.170 -1.099 0.000 0.291 65 I C -0.097 175.961 176.117 -0.098 0.000 1.018 65 I CA -0.035 61.168 61.300 -0.162 0.000 1.260 65 I CB 0.953 38.924 38.000 -0.049 0.000 1.390 65 I HN 0.694 nan 8.210 nan 0.000 0.475 66 E N 5.187 125.344 120.200 -0.071 0.000 2.256 66 E HA 0.486 4.176 4.350 -1.099 0.000 0.267 66 E C -1.218 175.377 176.600 -0.008 0.000 0.892 66 E CA -0.905 55.478 56.400 -0.028 0.000 0.775 66 E CB 2.395 32.109 29.700 0.023 0.000 1.207 66 E HN 0.260 nan 8.360 nan 0.000 0.420 67 L N 1.886 123.084 121.223 -0.042 0.000 2.456 67 L HA 0.148 3.828 4.340 -1.099 0.000 0.257 67 L C 0.442 177.392 176.870 0.133 0.000 1.162 67 L CA 0.046 54.869 54.840 -0.028 0.000 0.808 67 L CB 0.588 42.575 42.059 -0.119 0.000 1.136 67 L HN 0.498 nan 8.230 nan 0.000 0.466 68 Q N 1.082 121.007 119.800 0.209 0.000 2.286 68 Q HA -0.085 3.595 4.340 -1.099 0.000 0.290 68 Q C 0.177 176.219 176.000 0.070 0.000 1.049 68 Q CA 0.069 55.983 55.803 0.185 0.000 0.923 68 Q CB 0.819 29.709 28.738 0.253 0.000 1.183 68 Q HN 0.534 nan 8.270 nan 0.000 0.383 69 D N 3.018 123.382 120.400 -0.059 0.000 2.158 69 D HA -0.183 3.798 4.640 -1.099 0.000 0.197 69 D C 0.748 177.057 176.300 0.015 0.000 0.995 69 D CA 1.343 55.319 54.000 -0.040 0.000 0.846 69 D CB 0.276 41.015 40.800 -0.102 0.000 0.941 69 D HN 0.581 nan 8.370 nan 0.000 0.456 70 D N -0.680 119.740 120.400 0.034 0.000 2.269 70 D HA -0.102 3.879 4.640 -1.099 0.000 0.208 70 D C 1.723 178.064 176.300 0.068 0.000 0.963 70 D CA 0.225 54.244 54.000 0.033 0.000 0.864 70 D CB -0.271 40.544 40.800 0.026 0.000 0.936 70 D HN 0.232 nan 8.370 nan 0.000 0.505 71 F N 1.083 121.026 119.950 -0.012 0.000 2.512 71 F HA 0.090 3.961 4.527 -1.094 0.000 0.296 71 F C 2.103 177.931 175.800 0.046 0.000 1.110 71 F CA 0.170 58.177 58.000 0.011 0.000 1.446 71 F CB 0.062 39.065 39.000 0.005 0.000 1.092 71 F HN -0.176 nan 8.300 nan 0.000 0.554 72 I N 1.119 121.795 120.570 0.176 0.000 2.151 72 I HA -0.283 3.228 4.170 -1.099 0.000 0.243 72 I C -0.592 175.590 176.117 0.108 0.000 1.080 72 I CA 1.497 62.888 61.300 0.151 0.000 1.339 72 I CB -1.790 36.262 38.000 0.088 0.000 1.039 72 I HN 0.076 nan 8.210 nan 0.000 0.409 73 P HA -0.156 nan 4.420 nan 0.000 0.217 73 P C 1.808 179.066 177.300 -0.070 0.000 1.150 73 P CA 1.118 64.206 63.100 -0.021 0.000 0.832 73 P CB -0.012 31.659 31.700 -0.048 0.000 0.787 74 L N -1.385 119.739 121.223 -0.164 0.000 2.056 74 L HA -0.063 3.617 4.340 -1.099 0.000 0.207 74 L C 2.253 179.034 176.870 -0.149 0.000 1.078 74 L CA 1.671 56.355 54.840 -0.261 0.000 0.749 74 L CB -1.530 40.202 42.059 -0.545 0.000 0.901 74 L HN -0.167 nan 8.230 nan 0.000 0.433 75 F N 0.798 120.641 119.950 -0.179 0.000 2.095 75 F HA -0.241 3.631 4.527 -1.092 0.000 0.298 75 F C 2.063 177.859 175.800 -0.007 0.000 1.104 75 F CA 2.046 60.053 58.000 0.011 0.000 1.232 75 F CB -0.440 38.653 39.000 0.155 0.000 0.987 75 F HN 0.212 nan 8.300 nan 0.000 0.475 76 D N -0.653 119.788 120.400 0.069 0.000 2.309 76 D HA -0.087 3.894 4.640 -1.099 0.000 0.212 76 D C 1.530 177.757 176.300 -0.122 0.000 0.968 76 D CA 1.175 55.156 54.000 -0.033 0.000 0.882 76 D CB -0.134 40.690 40.800 0.039 0.000 0.918 76 D HN 0.185 nan 8.370 nan 0.000 0.503 77 S N -0.082 115.535 115.700 -0.138 0.000 2.741 77 S HA 0.117 3.928 4.470 -1.099 0.000 0.247 77 S C 1.247 175.732 174.600 -0.192 0.000 1.050 77 S CA -0.409 57.703 58.200 -0.148 0.000 1.025 77 S CB 0.577 63.702 63.200 -0.125 0.000 0.897 77 S HN 0.031 nan 8.310 nan 0.000 0.508 78 L N 3.146 124.231 121.223 -0.230 0.000 2.265 78 L HA -0.040 3.641 4.340 -1.099 0.000 0.215 78 L C 2.548 179.296 176.870 -0.204 0.000 1.117 78 L CA 1.638 56.343 54.840 -0.225 0.000 0.782 78 L CB -0.584 41.344 42.059 -0.218 0.000 0.914 78 L HN 0.469 nan 8.230 nan 0.000 0.441 79 E N -0.495 119.601 120.200 -0.173 0.000 2.478 79 E HA -0.195 3.495 4.350 -1.099 0.000 0.198 79 E C 0.803 177.324 176.600 -0.131 0.000 1.046 79 E CA 0.826 57.148 56.400 -0.129 0.000 0.870 79 E CB -0.212 29.425 29.700 -0.105 0.000 0.818 79 E HN 0.624 nan 8.360 nan 0.000 0.527 80 E N 0.745 120.847 120.200 -0.164 0.000 2.501 80 E HA 0.036 3.726 4.350 -1.099 0.000 0.201 80 E C 1.088 177.557 176.600 -0.218 0.000 1.016 80 E CA 0.571 56.878 56.400 -0.155 0.000 0.920 80 E CB 0.533 30.154 29.700 -0.131 0.000 1.023 80 E HN 0.389 nan 8.360 nan 0.000 0.474 81 T N -2.441 111.903 114.554 -0.351 0.000 3.067 81 T HA 0.154 3.845 4.350 -1.099 0.000 0.257 81 T C 1.545 175.972 174.700 -0.455 0.000 1.105 81 T CA 0.460 62.200 62.100 -0.601 0.000 1.104 81 T CB 0.350 68.409 68.868 -1.349 0.000 0.925 81 T HN 0.206 nan 8.240 nan 0.000 0.498 82 G N 0.684 109.360 108.800 -0.207 0.000 2.167 82 G HA2 0.009 3.310 3.960 -1.099 0.000 0.194 82 G HA3 0.009 3.310 3.960 -1.099 0.000 0.194 82 G C 0.706 175.687 174.900 0.136 0.000 1.027 82 G CA -0.110 44.983 45.100 -0.012 0.000 0.717 82 G HN 0.944 nan 8.290 nan 0.000 0.501 83 A N -0.647 122.241 122.820 0.114 0.000 2.123 83 A HA 0.421 4.082 4.320 -1.099 0.000 0.214 83 A C 1.342 179.020 177.584 0.156 0.000 1.152 83 A CA 1.552 53.754 52.037 0.275 0.000 0.728 83 A CB -0.009 19.139 19.000 0.247 0.000 0.814 83 A HN 1.027 nan 8.150 nan 0.000 0.464 84 Q N -0.069 119.784 119.800 0.089 0.000 2.255 84 Q HA 0.350 4.031 4.340 -1.099 0.000 0.280 84 Q C 0.977 177.017 176.000 0.068 0.000 1.068 84 Q CA 0.787 56.627 55.803 0.062 0.000 0.911 84 Q CB -0.117 28.643 28.738 0.036 0.000 1.157 84 Q HN 0.900 nan 8.270 nan 0.000 0.380 85 G N 3.309 112.145 108.800 0.060 0.000 2.168 85 G HA2 -0.354 2.947 3.960 -1.099 0.000 0.263 85 G HA3 -0.354 2.947 3.960 -1.099 0.000 0.263 85 G C 0.058 174.996 174.900 0.063 0.000 0.977 85 G CA 0.486 45.618 45.100 0.053 0.000 0.659 85 G HN 0.676 nan 8.290 nan 0.000 0.533 86 R N 0.857 121.408 120.500 0.086 0.000 2.410 86 R HA 0.578 4.259 4.340 -1.099 0.000 0.288 86 R C 0.442 176.769 176.300 0.046 0.000 1.051 86 R CA -0.474 55.676 56.100 0.084 0.000 1.021 86 R CB 0.413 30.799 30.300 0.143 0.000 1.032 86 R HN 0.200 nan 8.270 nan 0.000 0.481 87 K N 3.473 123.887 120.400 0.023 0.000 2.349 87 K HA 0.232 3.893 4.320 -1.099 0.000 0.288 87 K C -0.570 176.009 176.600 -0.036 0.000 1.058 87 K CA -0.367 55.920 56.287 -0.001 0.000 0.953 87 K CB 0.695 33.193 32.500 -0.004 0.000 0.997 87 K HN 0.483 nan 8.250 nan 0.000 0.477 88 V N -0.996 118.904 119.914 -0.023 0.000 3.102 88 V HA 0.965 4.426 4.120 -1.099 0.000 0.312 88 V C -0.943 175.162 176.094 0.018 0.000 1.135 88 V CA -1.116 61.164 62.300 -0.033 0.000 1.022 88 V CB 1.883 33.696 31.823 -0.016 0.000 1.056 88 V HN 0.775 nan 8.190 nan 0.000 0.436 89 A N 0.324 123.190 122.820 0.077 0.000 2.604 89 A HA 0.835 4.496 4.320 -1.099 0.000 0.295 89 A C -0.942 176.859 177.584 0.360 0.000 1.067 89 A CA -0.360 51.800 52.037 0.204 0.000 0.683 89 A CB 1.456 20.537 19.000 0.136 0.000 1.281 89 A HN 1.277 nan 8.150 nan 0.000 0.407 90 C N 0.670 120.207 119.300 0.396 0.000 2.529 90 C HA 1.001 4.801 4.460 -1.099 0.000 0.329 90 C C -0.627 174.473 174.990 0.182 0.000 1.194 90 C CA -0.517 58.628 59.018 0.211 0.000 1.779 90 C CB 0.590 28.366 27.740 0.060 0.000 2.322 90 C HN 0.981 nan 8.230 nan 0.000 0.500 91 F N -0.397 119.464 119.950 -0.148 0.000 2.711 91 F HA 0.940 4.807 4.527 -1.101 0.000 0.313 91 F C -0.238 175.392 175.800 -0.284 0.000 1.141 91 F CA -0.478 57.305 58.000 -0.362 0.000 0.941 91 F CB 1.260 39.915 39.000 -0.576 0.000 1.349 91 F HN 0.938 nan 8.300 nan 0.000 0.464 92 G N -0.407 108.300 108.800 -0.155 0.000 2.411 92 G HA2 0.485 3.786 3.960 -1.099 0.000 0.295 92 G HA3 0.485 3.786 3.960 -1.099 0.000 0.295 92 G C -2.370 172.422 174.900 -0.179 0.000 1.542 92 G CA -0.810 44.149 45.100 -0.234 0.000 0.814 92 G HN 0.952 nan 8.290 nan 0.000 0.557 93 C N -0.238 118.965 119.300 -0.160 0.000 2.454 93 C HA 1.086 4.887 4.460 -1.099 0.000 0.336 93 C C 1.026 175.885 174.990 -0.217 0.000 1.189 93 C CA 0.768 59.709 59.018 -0.128 0.000 1.877 93 C CB 1.039 28.749 27.740 -0.050 0.000 2.348 93 C HN 1.453 nan 8.230 nan 0.000 0.508 94 G N 1.017 109.734 108.800 -0.138 0.000 2.578 94 G HA2 0.604 3.904 3.960 -1.099 0.000 0.302 94 G HA3 0.604 3.904 3.960 -1.099 0.000 0.302 94 G C -2.093 172.898 174.900 0.153 0.000 1.243 94 G CA -0.287 44.729 45.100 -0.140 0.000 0.843 94 G HN 0.637 nan 8.290 nan 0.000 0.486 95 E N -0.243 120.131 120.200 0.290 0.000 2.274 95 E HA 0.368 4.059 4.350 -1.099 0.000 0.269 95 E C 0.467 177.243 176.600 0.294 0.000 0.891 95 E CA -0.332 56.242 56.400 0.290 0.000 0.784 95 E CB 1.951 31.817 29.700 0.277 0.000 1.225 95 E HN 0.445 nan 8.360 nan 0.000 0.412 96 S N 0.517 116.156 115.700 -0.101 0.000 2.547 96 S HA -0.166 3.645 4.470 -1.099 0.000 0.235 96 S C 1.684 176.218 174.600 -0.110 0.000 0.980 96 S CA 0.938 58.933 58.200 -0.341 0.000 0.941 96 S CB -0.232 62.618 63.200 -0.583 0.000 0.763 96 S HN 0.465 nan 8.310 nan 0.000 0.532 97 S N -0.341 115.317 115.700 -0.071 0.000 2.461 97 S HA 0.100 3.910 4.470 -1.099 0.000 0.228 97 S C 0.371 174.848 174.600 -0.204 0.000 1.005 97 S CA -0.316 57.789 58.200 -0.159 0.000 0.942 97 S CB -0.676 62.387 63.200 -0.229 0.000 0.776 97 S HN 0.516 nan 8.310 nan 0.000 0.514 98 Y N 2.210 122.521 120.300 0.020 0.000 2.314 98 Y HA 0.296 4.837 4.550 -0.014 0.000 0.334 98 Y C 1.878 177.836 175.900 0.097 0.000 1.266 98 Y CA -0.336 57.790 58.100 0.042 0.000 1.391 98 Y CB 0.409 38.887 38.460 0.031 0.000 1.306 98 Y HN 0.086 nan 8.280 nan 0.000 0.558 99 E N 0.818 121.191 120.200 0.289 0.000 2.038 99 E HA -0.208 3.482 4.350 -1.099 0.000 0.195 99 E C -0.470 176.405 176.600 0.458 0.000 1.000 99 E CA 1.201 57.802 56.400 0.335 0.000 0.803 99 E CB -0.035 29.903 29.700 0.397 0.000 0.750 99 E HN 0.540 nan 8.360 nan 0.000 0.448 100 Y N 0.332 120.703 120.300 0.118 0.000 2.880 100 Y HA 0.171 4.057 4.550 -1.106 0.000 0.329 100 Y C -0.499 175.454 175.900 0.089 0.000 1.156 100 Y CA -1.475 56.670 58.100 0.074 0.000 1.348 100 Y CB -0.500 37.966 38.460 0.010 0.000 1.280 100 Y HN -0.012 nan 8.280 nan 0.000 0.516 101 F N 2.061 122.070 119.950 0.099 0.000 2.557 101 F HA 0.160 4.017 4.527 -1.116 0.000 0.384 101 F C 0.775 176.560 175.800 -0.024 0.000 1.057 101 F CA -0.416 57.603 58.000 0.031 0.000 1.169 101 F CB -0.001 39.008 39.000 0.015 0.000 1.070 101 F HN 0.614 nan 8.300 nan 0.000 0.554 102 C N 4.841 123.790 119.300 -0.586 0.000 4.235 102 C HA -0.198 3.602 4.460 -1.099 0.000 0.301 102 C C 2.057 176.851 174.990 -0.327 0.000 1.409 102 C CA 0.677 59.344 59.018 -0.585 0.000 2.024 102 C CB -2.483 24.742 27.740 -0.858 0.000 1.286 102 C HN 1.173 nan 8.230 nan 0.000 0.746 103 G N -0.150 108.547 108.800 -0.171 0.000 2.470 103 G HA2 0.099 3.400 3.960 -1.099 0.000 0.220 103 G HA3 0.099 3.400 3.960 -1.099 0.000 0.220 103 G C 1.562 176.389 174.900 -0.122 0.000 1.121 103 G CA 0.892 45.952 45.100 -0.065 0.000 0.766 103 G HN 1.072 nan 8.290 nan 0.000 0.553 104 A N 0.281 122.980 122.820 -0.202 0.000 1.978 104 A HA 0.047 3.708 4.320 -1.099 0.000 0.220 104 A C 2.564 180.008 177.584 -0.233 0.000 1.170 104 A CA 1.736 53.625 52.037 -0.246 0.000 0.636 104 A CB -0.462 18.354 19.000 -0.305 0.000 0.810 104 A HN 0.253 nan 8.150 nan 0.000 0.448 105 V N 0.606 120.380 119.914 -0.234 0.000 2.358 105 V HA -0.226 3.234 4.120 -1.099 0.000 0.246 105 V C 2.111 178.148 176.094 -0.096 0.000 1.047 105 V CA 2.184 64.369 62.300 -0.192 0.000 1.035 105 V CB -0.743 30.952 31.823 -0.214 0.000 0.658 105 V HN 0.518 nan 8.190 nan 0.000 0.452 106 D N 0.635 120.984 120.400 -0.086 0.000 2.117 106 D HA -0.108 3.873 4.640 -1.099 0.000 0.198 106 D C 2.251 178.560 176.300 0.014 0.000 0.982 106 D CA 1.647 55.630 54.000 -0.029 0.000 0.828 106 D CB -0.278 40.503 40.800 -0.032 0.000 0.967 106 D HN 0.446 nan 8.370 nan 0.000 0.464 107 A N 0.809 123.627 122.820 -0.003 0.000 1.933 107 A HA -0.121 3.540 4.320 -1.099 0.000 0.218 107 A C 2.371 180.085 177.584 0.215 0.000 1.175 107 A CA 0.861 52.936 52.037 0.063 0.000 0.628 107 A CB -0.654 18.300 19.000 -0.077 0.000 0.814 107 A HN 0.168 nan 8.150 nan 0.000 0.444 108 I N -0.564 120.097 120.570 0.151 0.000 2.202 108 I HA -0.227 3.284 4.170 -1.099 0.000 0.242 108 I C 2.485 178.721 176.117 0.198 0.000 1.091 108 I CA 1.423 62.895 61.300 0.288 0.000 1.368 108 I CB -0.440 37.656 38.000 0.160 0.000 1.058 108 I HN 0.394 nan 8.210 nan 0.000 0.410 109 E N 0.559 120.827 120.200 0.113 0.000 2.085 109 E HA -0.303 3.388 4.350 -1.099 0.000 0.194 109 E C 2.095 178.754 176.600 0.099 0.000 0.994 109 E CA 1.518 57.976 56.400 0.097 0.000 0.801 109 E CB -0.171 29.570 29.700 0.069 0.000 0.743 109 E HN 0.498 nan 8.360 nan 0.000 0.453 110 E N 1.399 121.660 120.200 0.102 0.000 2.077 110 E HA -0.255 3.435 4.350 -1.099 0.000 0.193 110 E C 2.085 178.743 176.600 0.098 0.000 0.989 110 E CA 1.244 57.699 56.400 0.092 0.000 0.800 110 E CB 0.029 29.784 29.700 0.091 0.000 0.746 110 E HN 0.019 nan 8.360 nan 0.000 0.452 111 K N -0.105 120.378 120.400 0.137 0.000 2.097 111 K HA -0.140 3.521 4.320 -1.099 0.000 0.205 111 K C 2.196 178.824 176.600 0.046 0.000 1.050 111 K CA 0.799 57.124 56.287 0.064 0.000 0.938 111 K CB -0.030 32.454 32.500 -0.027 0.000 0.718 111 K HN 0.086 nan 8.250 nan 0.000 0.442 112 L N 1.828 123.105 121.223 0.090 0.000 2.017 112 L HA -0.149 3.531 4.340 -1.099 0.000 0.208 112 L C 2.035 178.947 176.870 0.069 0.000 1.073 112 L CA 1.783 56.678 54.840 0.092 0.000 0.745 112 L CB -0.649 41.483 42.059 0.121 0.000 0.894 112 L HN 0.142 nan 8.230 nan 0.000 0.432 113 K N -0.616 119.823 120.400 0.065 0.000 2.063 113 K HA -0.198 3.463 4.320 -1.099 0.000 0.208 113 K C 1.783 178.406 176.600 0.039 0.000 1.048 113 K CA 1.646 57.964 56.287 0.051 0.000 0.928 113 K CB -0.201 32.329 32.500 0.050 0.000 0.713 113 K HN 0.314 nan 8.250 nan 0.000 0.442 114 N N 0.779 119.499 118.700 0.034 0.000 2.289 114 N HA -0.118 3.963 4.740 -1.099 0.000 0.184 114 N C 1.302 176.820 175.510 0.013 0.000 1.016 114 N CA 0.921 53.983 53.050 0.021 0.000 0.872 114 N CB -0.057 38.440 38.487 0.016 0.000 0.973 114 N HN 0.148 nan 8.380 nan 0.000 0.433 115 L N -1.017 120.215 121.223 0.016 0.000 2.591 115 L HA 0.230 3.911 4.340 -1.099 0.000 0.228 115 L C 0.998 177.884 176.870 0.026 0.000 1.133 115 L CA 0.116 54.963 54.840 0.011 0.000 0.880 115 L CB -0.247 41.816 42.059 0.007 0.000 1.033 115 L HN 0.236 nan 8.230 nan 0.000 0.450 116 G N 0.212 109.032 108.800 0.032 0.000 2.136 116 G HA2 -0.241 3.060 3.960 -1.099 0.000 0.242 116 G HA3 -0.241 3.060 3.960 -1.099 0.000 0.242 116 G C 0.361 175.290 174.900 0.048 0.000 0.989 116 G CA 0.036 45.157 45.100 0.035 0.000 0.682 116 G HN 0.482 nan 8.290 nan 0.000 0.522 117 A N -0.387 122.470 122.820 0.062 0.000 2.313 117 A HA 0.671 4.332 4.320 -1.099 0.000 0.261 117 A C 0.543 178.160 177.584 0.055 0.000 1.090 117 A CA 0.457 52.538 52.037 0.073 0.000 0.807 117 A CB 0.477 19.534 19.000 0.095 0.000 1.055 117 A HN 0.700 nan 8.150 nan 0.000 0.492 118 E N 1.373 121.602 120.200 0.048 0.000 2.035 118 E HA 0.313 4.004 4.350 -1.099 0.000 0.271 118 E C -0.860 175.759 176.600 0.032 0.000 0.953 118 E CA -0.598 55.823 56.400 0.035 0.000 0.777 118 E CB 0.234 29.950 29.700 0.028 0.000 1.104 118 E HN 0.460 nan 8.360 nan 0.000 0.408 119 I N 6.048 126.641 120.570 0.039 0.000 2.505 119 I HA -0.051 3.459 4.170 -1.099 0.000 0.287 119 I C 1.275 177.408 176.117 0.026 0.000 1.104 119 I CA 0.208 61.535 61.300 0.044 0.000 1.387 119 I CB 0.895 38.931 38.000 0.060 0.000 1.404 119 I HN 0.505 nan 8.210 nan 0.000 0.528 120 V N 4.932 124.848 119.914 0.004 0.000 2.649 120 V HA -0.047 3.413 4.120 -1.099 0.000 0.248 120 V C 0.732 176.802 176.094 -0.039 0.000 1.054 120 V CA 0.888 63.170 62.300 -0.029 0.000 1.073 120 V CB -0.636 31.143 31.823 -0.073 0.000 0.699 120 V HN 0.809 nan 8.190 nan 0.000 0.463 121 Q N -0.722 119.067 119.800 -0.019 0.000 2.418 121 Q HA 0.341 4.021 4.340 -1.099 0.000 0.282 121 Q C -1.606 174.473 176.000 0.131 0.000 1.044 121 Q CA -0.611 55.190 55.803 -0.003 0.000 0.813 121 Q CB 1.840 30.463 28.738 -0.191 0.000 1.428 121 Q HN 0.239 nan 8.270 nan 0.000 0.402 122 D N 0.915 121.416 120.400 0.168 0.000 2.423 122 D HA 0.280 4.261 4.640 -1.099 0.000 0.238 122 D C 0.134 176.643 176.300 0.349 0.000 1.142 122 D CA 0.708 54.828 54.000 0.200 0.000 0.884 122 D CB 0.617 41.512 40.800 0.158 0.000 1.199 122 D HN 0.684 nan 8.370 nan 0.000 0.438 123 G N 0.729 109.670 108.800 0.234 0.000 2.474 123 G HA2 0.210 3.511 3.960 -1.099 0.000 0.233 123 G HA3 0.210 3.511 3.960 -1.099 0.000 0.233 123 G C -0.207 174.696 174.900 0.005 0.000 1.278 123 G CA -0.356 44.852 45.100 0.180 0.000 0.861 123 G HN 0.377 nan 8.290 nan 0.000 0.567 124 L N 1.504 122.479 121.223 -0.412 0.000 2.276 124 L HA 0.551 4.231 4.340 -1.099 0.000 0.286 124 L C 0.403 177.052 176.870 -0.369 0.000 1.061 124 L CA -0.353 54.055 54.840 -0.720 0.000 0.807 124 L CB 0.766 41.849 42.059 -1.627 0.000 1.177 124 L HN 0.515 nan 8.230 nan 0.000 0.429 125 R N 5.994 126.356 120.500 -0.230 0.000 2.337 125 R HA 0.557 4.238 4.340 -1.099 0.000 0.319 125 R C -1.096 175.166 176.300 -0.064 0.000 0.954 125 R CA -0.465 55.499 56.100 -0.227 0.000 0.840 125 R CB 1.275 31.430 30.300 -0.242 0.000 1.164 125 R HN 0.628 nan 8.270 nan 0.000 0.472 126 I N 1.800 122.328 120.570 -0.070 0.000 2.359 126 I HA 0.158 3.668 4.170 -1.099 0.000 0.294 126 I C -0.282 175.953 176.117 0.196 0.000 0.987 126 I CA -0.537 60.797 61.300 0.057 0.000 1.225 126 I CB 1.600 39.601 38.000 0.003 0.000 1.366 126 I HN 0.407 nan 8.210 nan 0.000 0.466 127 D N 5.115 125.669 120.400 0.257 0.000 2.280 127 D HA 0.554 4.534 4.640 -1.099 0.000 0.236 127 D C 0.453 176.805 176.300 0.087 0.000 1.082 127 D CA 0.750 54.893 54.000 0.238 0.000 0.834 127 D CB 1.310 42.127 40.800 0.029 0.000 1.100 127 D HN 0.778 nan 8.370 nan 0.000 0.486 128 G N 4.132 112.974 108.800 0.070 0.000 2.539 128 G HA2 -0.244 3.056 3.960 -1.099 0.000 0.256 128 G HA3 -0.244 3.056 3.960 -1.099 0.000 0.256 128 G C -0.269 174.635 174.900 0.006 0.000 1.233 128 G CA -0.067 45.046 45.100 0.023 0.000 0.936 128 G HN 0.668 nan 8.290 nan 0.000 0.571 129 D N 1.978 122.368 120.400 -0.016 0.000 2.371 129 D HA 0.432 4.412 4.640 -1.099 0.000 0.256 129 D C -0.080 176.191 176.300 -0.048 0.000 1.193 129 D CA -1.340 52.631 54.000 -0.048 0.000 0.881 129 D CB 1.221 41.983 40.800 -0.063 0.000 1.143 129 D HN 0.101 nan 8.370 nan 0.000 0.473 130 P HA -0.093 nan 4.420 nan 0.000 0.221 130 P C 1.033 178.331 177.300 -0.003 0.000 1.150 130 P CA 0.738 63.850 63.100 0.020 0.000 0.800 130 P CB 0.357 32.145 31.700 0.147 0.000 0.787 131 R N 0.250 120.598 120.500 -0.254 0.000 2.152 131 R HA 0.005 3.685 4.340 -1.099 0.000 0.232 131 R C 2.260 178.527 176.300 -0.055 0.000 1.117 131 R CA 1.405 57.360 56.100 -0.241 0.000 0.981 131 R CB -0.880 29.199 30.300 -0.369 0.000 0.870 131 R HN 0.153 nan 8.270 nan 0.000 0.451 132 A N -0.026 122.767 122.820 -0.046 0.000 2.238 132 A HA 0.280 3.941 4.320 -1.099 0.000 0.208 132 A C 1.408 178.996 177.584 0.008 0.000 1.177 132 A CA 0.826 52.853 52.037 -0.016 0.000 0.804 132 A CB 0.206 19.191 19.000 -0.024 0.000 0.823 132 A HN 0.275 nan 8.150 nan 0.000 0.482 133 A N -0.657 122.179 122.820 0.028 0.000 2.631 133 A HA 0.403 4.063 4.320 -1.099 0.000 0.294 133 A C 1.405 179.022 177.584 0.056 0.000 1.156 133 A CA 0.206 52.264 52.037 0.035 0.000 0.963 133 A CB -0.356 18.662 19.000 0.030 0.000 1.202 133 A HN 0.415 nan 8.150 nan 0.000 0.523 134 R N 0.400 120.947 120.500 0.078 0.000 2.105 134 R HA -0.160 3.520 4.340 -1.099 0.000 0.239 134 R C 0.933 177.264 176.300 0.052 0.000 1.135 134 R CA 2.191 58.349 56.100 0.096 0.000 0.967 134 R CB -0.111 30.264 30.300 0.126 0.000 0.861 134 R HN 0.406 nan 8.270 nan 0.000 0.442 135 D N 0.379 120.801 120.400 0.038 0.000 2.144 135 D HA -0.132 3.849 4.640 -1.099 0.000 0.199 135 D C 1.222 177.539 176.300 0.029 0.000 0.984 135 D CA 1.321 55.335 54.000 0.023 0.000 0.834 135 D CB -0.245 40.562 40.800 0.012 0.000 0.955 135 D HN 0.307 nan 8.370 nan 0.000 0.465 136 D N 0.208 120.630 120.400 0.036 0.000 2.117 136 D HA -0.051 3.929 4.640 -1.099 0.000 0.198 136 D C 2.249 178.593 176.300 0.073 0.000 0.982 136 D CA 0.374 54.404 54.000 0.050 0.000 0.828 136 D CB -0.193 40.626 40.800 0.032 0.000 0.967 136 D HN 0.270 nan 8.370 nan 0.000 0.464 137 I N 0.118 120.713 120.570 0.041 0.000 2.202 137 I HA -0.212 3.299 4.170 -1.099 0.000 0.242 137 I C 2.315 178.495 176.117 0.104 0.000 1.091 137 I CA 0.631 61.947 61.300 0.027 0.000 1.368 137 I CB -0.249 37.726 38.000 -0.041 0.000 1.058 137 I HN -0.099 nan 8.210 nan 0.000 0.410 138 V N 1.179 121.136 119.914 0.072 0.000 2.343 138 V HA -0.208 3.252 4.120 -1.099 0.000 0.247 138 V C 2.605 178.778 176.094 0.131 0.000 1.051 138 V CA 2.194 64.550 62.300 0.092 0.000 1.036 138 V CB -1.382 30.474 31.823 0.053 0.000 0.654 138 V HN 0.584 nan 8.190 nan 0.000 0.451 139 G N -1.476 107.373 108.800 0.082 0.000 2.446 139 G HA2 -0.336 2.965 3.960 -1.099 0.000 0.217 139 G HA3 -0.336 2.965 3.960 -1.099 0.000 0.217 139 G C 1.381 176.386 174.900 0.175 0.000 1.168 139 G CA 0.843 45.974 45.100 0.052 0.000 0.771 139 G HN 0.632 nan 8.290 nan 0.000 0.551 140 W N 1.748 123.056 121.300 0.013 0.000 2.358 140 W HA 0.064 4.069 4.660 -1.091 0.000 0.303 140 W C 2.749 179.281 176.519 0.022 0.000 1.208 140 W CA 2.161 59.515 57.345 0.015 0.000 1.274 140 W CB -0.110 29.346 29.460 -0.006 0.000 1.138 140 W HN 0.250 nan 8.180 nan 0.000 0.515 141 A N -0.949 122.028 122.820 0.262 0.000 1.933 141 A HA -0.247 3.414 4.320 -1.099 0.000 0.218 141 A C 1.643 179.226 177.584 -0.002 0.000 1.175 141 A CA 2.086 54.166 52.037 0.071 0.000 0.628 141 A CB -1.256 17.815 19.000 0.119 0.000 0.814 141 A HN 0.509 nan 8.150 nan 0.000 0.444 142 H N 0.011 119.060 119.070 -0.036 0.000 2.321 142 H HA -0.108 3.789 4.556 -1.099 0.000 0.300 142 H C 1.689 176.967 175.328 -0.084 0.000 1.087 142 H CA 2.093 58.119 56.048 -0.038 0.000 1.319 142 H CB -0.039 29.716 29.762 -0.011 0.000 1.379 142 H HN 0.425 nan 8.280 nan 0.000 0.501 143 D N -0.578 119.845 120.400 0.038 0.000 2.097 143 D HA -0.151 3.829 4.640 -1.099 0.000 0.195 143 D C 2.411 178.590 176.300 -0.202 0.000 0.989 143 D CA 1.639 55.591 54.000 -0.080 0.000 0.827 143 D CB -0.534 40.191 40.800 -0.125 0.000 0.966 143 D HN 0.376 nan 8.370 nan 0.000 0.456 144 V N -0.565 119.118 119.914 -0.385 0.000 2.295 144 V HA -0.161 3.299 4.120 -1.099 0.000 0.246 144 V C 2.391 178.367 176.094 -0.198 0.000 1.049 144 V CA 1.377 63.437 62.300 -0.401 0.000 1.024 144 V CB -0.665 30.778 31.823 -0.633 0.000 0.648 144 V HN 0.022 nan 8.190 nan 0.000 0.447 145 R N 1.177 121.600 120.500 -0.128 0.000 2.091 145 R HA -0.114 3.567 4.340 -1.099 0.000 0.238 145 R C 2.398 178.686 176.300 -0.020 0.000 1.136 145 R CA 1.844 57.947 56.100 0.005 0.000 0.959 145 R CB -0.954 29.343 30.300 -0.006 0.000 0.856 145 R HN 0.651 nan 8.270 nan 0.000 0.437 146 G N -0.668 108.096 108.800 -0.060 0.000 2.509 146 G HA2 -0.152 3.149 3.960 -1.099 0.000 0.218 146 G HA3 -0.152 3.149 3.960 -1.099 0.000 0.218 146 G C 1.305 176.183 174.900 -0.037 0.000 1.124 146 G CA 0.679 45.752 45.100 -0.045 0.000 0.776 146 G HN 0.430 nan 8.290 nan 0.000 0.547 147 A N 0.397 123.187 122.820 -0.051 0.000 1.935 147 A HA 0.437 4.098 4.320 -1.099 0.000 0.214 147 A C 1.514 179.082 177.584 -0.028 0.000 1.178 147 A CA 0.709 52.718 52.037 -0.047 0.000 0.640 147 A CB -0.215 18.738 19.000 -0.079 0.000 0.825 147 A HN 0.573 nan 8.150 nan 0.000 0.447 148 I N 0.000 120.560 120.570 -0.017 0.000 2.984 148 I HA 0.000 3.511 4.170 -1.099 0.000 0.288 148 I CA 0.000 61.304 61.300 0.007 0.000 1.566 148 I CB 0.000 38.010 38.000 0.016 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494