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 3g6e_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.665 176.600 0.108 0.000 0.988 4 K CA 0.000 56.350 56.287 0.106 0.000 0.838 4 K CB 0.000 32.613 32.500 0.189 0.000 1.064 5 P HA 0.345 nan 4.420 nan 0.000 0.274 5 P C 0.307 177.663 177.300 0.092 0.000 1.237 5 P CA -0.515 62.621 63.100 0.059 0.000 0.793 5 P CB 0.673 32.384 31.700 0.018 0.000 0.977 6 A N 0.771 123.642 122.820 0.084 0.000 2.167 6 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 6 A C 1.963 179.577 177.584 0.051 0.000 1.151 6 A CA 1.214 53.317 52.037 0.111 0.000 0.735 6 A CB -1.278 17.775 19.000 0.087 0.000 0.802 6 A HN 0.605 nan 8.150 nan 0.000 0.467 7 S N -0.259 115.441 115.700 -0.001 0.000 2.440 7 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 7 S C 1.721 176.251 174.600 -0.116 0.000 1.010 7 S CA 1.636 59.811 58.200 -0.043 0.000 0.972 7 S CB -0.580 62.595 63.200 -0.041 0.000 0.774 7 S HN 0.565 nan 8.310 nan 0.000 0.501 8 M N -0.764 118.705 119.600 -0.218 0.000 2.476 8 M HA 0.217 4.697 4.480 -0.000 0.000 0.262 8 M C 0.820 176.686 176.300 -0.724 0.000 1.111 8 M CA 0.976 55.965 55.300 -0.518 0.000 1.127 8 M CB -0.015 32.120 32.600 -0.775 0.000 1.376 8 M HN 0.379 nan 8.290 nan 0.000 0.465 9 Y N -1.208 119.091 120.300 -0.002 0.000 2.499 9 Y HA 0.206 4.756 4.550 -0.000 0.000 0.253 9 Y C 2.074 177.978 175.900 0.006 0.000 1.105 9 Y CA -0.569 57.532 58.100 0.001 0.000 1.240 9 Y CB 0.077 38.542 38.460 0.009 0.000 1.289 9 Y HN 0.097 nan 8.280 nan 0.000 0.534 10 R N 0.457 121.023 120.500 0.108 0.000 2.193 10 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 10 R C -0.680 175.649 176.300 0.048 0.000 1.110 10 R CA 1.195 57.339 56.100 0.073 0.000 0.988 10 R CB -0.408 29.919 30.300 0.045 0.000 0.871 10 R HN 0.077 nan 8.270 nan 0.000 0.458 11 D N 1.136 121.556 120.400 0.033 0.000 2.253 11 D HA 0.263 4.902 4.640 -0.000 0.000 0.249 11 D C -0.083 176.236 176.300 0.032 0.000 1.049 11 D CA -0.518 53.495 54.000 0.022 0.000 0.929 11 D CB 1.553 42.354 40.800 0.002 0.000 1.176 11 D HN 0.067 nan 8.370 nan 0.000 0.437 12 I N 1.986 122.573 120.570 0.027 0.000 2.268 12 I HA 0.035 4.205 4.170 -0.000 0.000 0.290 12 I C 0.252 176.381 176.117 0.021 0.000 1.125 12 I CA -0.136 61.183 61.300 0.032 0.000 1.236 12 I CB 0.064 38.083 38.000 0.031 0.000 1.469 12 I HN 0.257 nan 8.210 nan 0.000 0.512 13 D N 3.004 123.415 120.400 0.018 0.000 2.474 13 D HA 0.116 4.756 4.640 -0.000 0.000 0.213 13 D C 0.401 176.704 176.300 0.005 0.000 1.120 13 D CA 0.003 54.006 54.000 0.006 0.000 0.836 13 D CB 0.474 41.269 40.800 -0.008 0.000 1.019 13 D HN 0.214 nan 8.370 nan 0.000 0.507 14 K N 0.371 120.779 120.400 0.014 0.000 2.306 14 K HA 0.576 4.896 4.320 -0.000 0.000 0.236 14 K C -2.526 174.093 176.600 0.032 0.000 1.013 14 K CA -1.783 54.509 56.287 0.009 0.000 0.857 14 K CB 1.246 33.742 32.500 -0.007 0.000 1.214 14 K HN -0.130 nan 8.250 nan 0.000 0.449 15 P HA 0.071 nan 4.420 nan 0.000 0.274 15 P C -1.265 176.100 177.300 0.108 0.000 1.260 15 P CA -0.438 62.701 63.100 0.065 0.000 0.793 15 P CB 0.372 32.116 31.700 0.072 0.000 1.048 16 A N 1.050 123.938 122.820 0.112 0.000 2.444 16 A HA 0.145 4.465 4.320 -0.000 0.000 0.273 16 A C -0.954 176.758 177.584 0.214 0.000 1.136 16 A CA 0.231 52.347 52.037 0.133 0.000 0.799 16 A CB -1.091 17.961 19.000 0.087 0.000 1.081 16 A HN 0.506 nan 8.150 nan 0.000 0.509 17 Y N 3.769 124.106 120.300 0.061 0.000 2.915 17 Y HA 0.348 4.898 4.550 -0.000 0.000 0.350 17 Y C 1.277 177.222 175.900 0.075 0.000 1.061 17 Y CA -0.132 58.014 58.100 0.077 0.000 1.179 17 Y CB 0.749 39.253 38.460 0.074 0.000 1.180 17 Y HN 0.733 nan 8.280 nan 0.000 0.605 18 T N -1.303 113.233 114.554 -0.029 0.000 2.964 18 T HA 0.199 4.549 4.350 -0.000 0.000 0.249 18 T C 0.649 175.290 174.700 -0.098 0.000 1.000 18 T CA -0.262 61.805 62.100 -0.055 0.000 0.992 18 T CB 0.051 68.921 68.868 0.004 0.000 1.087 18 T HN 0.195 nan 8.240 nan 0.000 0.489 19 R N 2.966 123.425 120.500 -0.070 0.000 2.816 19 R HA 0.158 4.498 4.340 -0.000 0.000 0.344 19 R C 0.972 177.217 176.300 -0.093 0.000 1.065 19 R CA -0.010 56.078 56.100 -0.021 0.000 0.995 19 R CB -0.591 29.825 30.300 0.193 0.000 0.984 19 R HN 0.554 nan 8.270 nan 0.000 0.435 20 R N 1.626 122.053 120.500 -0.122 0.000 2.293 20 R HA -0.114 4.226 4.340 -0.000 0.000 0.219 20 R C 1.327 177.525 176.300 -0.170 0.000 1.091 20 R CA 1.002 57.026 56.100 -0.128 0.000 1.004 20 R CB 0.219 30.463 30.300 -0.092 0.000 0.865 20 R HN 0.584 nan 8.270 nan 0.000 0.469 21 E N -0.304 119.714 120.200 -0.303 0.000 2.481 21 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 21 E C 0.501 176.765 176.600 -0.560 0.000 1.047 21 E CA 0.890 57.014 56.400 -0.460 0.000 0.867 21 E CB 0.078 29.419 29.700 -0.597 0.000 0.858 21 E HN 0.523 nan 8.360 nan 0.000 0.513 22 Y N 0.278 120.555 120.300 -0.039 0.000 2.471 22 Y HA 0.398 4.948 4.550 -0.000 0.000 0.249 22 Y C 0.855 176.748 175.900 -0.011 0.000 1.116 22 Y CA -0.542 57.547 58.100 -0.018 0.000 1.240 22 Y CB 1.038 39.495 38.460 -0.006 0.000 1.251 22 Y HN -0.145 nan 8.280 nan 0.000 0.527 23 I N 1.289 121.883 120.570 0.040 0.000 2.406 23 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 23 I C -0.246 175.872 176.117 0.001 0.000 0.999 23 I CA -0.712 60.594 61.300 0.009 0.000 1.124 23 I CB 1.890 39.788 38.000 -0.170 0.000 1.289 23 I HN -0.048 nan 8.210 nan 0.000 0.441 24 T N 0.718 115.297 114.554 0.042 0.000 2.924 24 T HA 0.676 5.026 4.350 -0.000 0.000 0.291 24 T C 0.574 175.295 174.700 0.036 0.000 1.045 24 T CA -0.249 61.867 62.100 0.027 0.000 1.015 24 T CB 1.802 70.690 68.868 0.033 0.000 1.103 24 T HN 1.108 nan 8.240 nan 0.000 0.496 25 G N 1.479 110.291 108.800 0.021 0.000 2.212 25 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.255 25 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.255 25 G C -0.074 174.833 174.900 0.013 0.000 1.062 25 G CA -0.078 45.035 45.100 0.022 0.000 0.815 25 G HN 1.000 nan 8.290 nan 0.000 0.497 26 I N 1.132 121.700 120.570 -0.003 0.000 2.396 26 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 26 I C -1.374 174.729 176.117 -0.024 0.000 1.056 26 I CA -1.920 59.367 61.300 -0.023 0.000 1.365 26 I CB 0.704 38.679 38.000 -0.040 0.000 1.407 26 I HN -0.061 nan 8.210 nan 0.000 0.509 27 P HA 0.101 nan 4.420 nan 0.000 0.268 27 P C 0.325 177.618 177.300 -0.011 0.000 1.205 27 P CA -0.199 62.894 63.100 -0.011 0.000 0.771 27 P CB 0.530 32.227 31.700 -0.005 0.000 0.858 28 G N 1.479 110.300 108.800 0.035 0.000 2.554 28 G HA2 0.187 4.147 3.960 -0.000 0.000 0.238 28 G HA3 0.187 4.147 3.960 -0.000 0.000 0.238 28 G C -0.004 174.969 174.900 0.122 0.000 1.259 28 G CA -0.302 44.831 45.100 0.055 0.000 0.843 28 G HN 0.505 nan 8.290 nan 0.000 0.582 29 S N -0.279 115.497 115.700 0.127 0.000 2.531 29 S HA 0.121 4.591 4.470 -0.000 0.000 0.279 29 S C 1.428 176.136 174.600 0.179 0.000 1.305 29 S CA -0.425 57.909 58.200 0.223 0.000 1.058 29 S CB 0.580 63.865 63.200 0.143 0.000 0.899 29 S HN 0.554 nan 8.310 nan 0.000 0.493 30 K N 3.558 124.053 120.400 0.160 0.000 2.486 30 K HA 0.146 4.466 4.320 -0.000 0.000 0.194 30 K C -0.002 176.572 176.600 -0.042 0.000 1.033 30 K CA 0.430 56.692 56.287 -0.041 0.000 1.004 30 K CB -0.086 32.258 32.500 -0.260 0.000 0.798 30 K HN 0.647 nan 8.250 nan 0.000 0.495 31 I N 1.422 121.981 120.570 -0.019 0.000 2.483 31 I HA -0.056 4.114 4.170 -0.000 0.000 0.291 31 I C 1.303 177.395 176.117 -0.043 0.000 1.112 31 I CA -0.356 60.895 61.300 -0.082 0.000 1.350 31 I CB 1.141 39.038 38.000 -0.171 0.000 1.419 31 I HN 0.089 nan 8.210 nan 0.000 0.523 32 A N 5.949 128.742 122.820 -0.045 0.000 1.897 32 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 32 A C 0.975 178.564 177.584 0.007 0.000 1.181 32 A CA 1.097 53.131 52.037 -0.006 0.000 0.620 32 A CB 0.036 19.032 19.000 -0.007 0.000 0.821 32 A HN 0.754 nan 8.150 nan 0.000 0.443 33 Q N -3.154 116.622 119.800 -0.040 0.000 2.423 33 Q HA 0.555 4.895 4.340 -0.000 0.000 0.278 33 Q C -0.654 175.272 176.000 -0.124 0.000 1.097 33 Q CA -0.470 55.328 55.803 -0.008 0.000 0.809 33 Q CB 1.857 30.604 28.738 0.016 0.000 1.391 33 Q HN 0.573 nan 8.270 nan 0.000 0.428 34 H N -0.984 118.087 119.070 0.003 0.000 3.266 34 H HA 0.224 4.780 4.556 -0.000 0.000 0.246 34 H C -0.644 174.716 175.328 0.053 0.000 0.998 34 H CA 0.031 56.061 56.048 -0.030 0.000 1.152 34 H CB 1.116 30.820 29.762 -0.097 0.000 1.466 34 H HN 0.047 nan 8.280 nan 0.000 0.481 35 K N 1.486 121.992 120.400 0.177 0.000 2.367 35 K HA 0.389 4.709 4.320 -0.000 0.000 0.263 35 K C -0.920 175.734 176.600 0.089 0.000 1.000 35 K CA -0.064 56.306 56.287 0.139 0.000 0.891 35 K CB 1.916 34.490 32.500 0.124 0.000 1.117 35 K HN 0.156 nan 8.250 nan 0.000 0.443 36 M N 0.100 119.751 119.600 0.085 0.000 2.705 36 M HA 0.493 4.973 4.480 -0.000 0.000 0.311 36 M C 0.957 177.204 176.300 -0.088 0.000 1.214 36 M CA 0.049 55.375 55.300 0.042 0.000 0.920 36 M CB 1.945 34.616 32.600 0.118 0.000 1.687 36 M HN 0.844 nan 8.290 nan 0.000 0.481 37 G N 1.127 109.776 108.800 -0.250 0.000 2.523 37 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.271 37 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.271 37 G C -0.425 174.268 174.900 -0.345 0.000 1.146 37 G CA -0.413 44.273 45.100 -0.689 0.000 0.961 37 G HN 0.668 nan 8.290 nan 0.000 0.549 38 R N 1.658 121.985 120.500 -0.287 0.000 2.369 38 R HA 0.325 4.665 4.340 -0.000 0.000 0.310 38 R C 1.260 177.540 176.300 -0.033 0.000 1.141 38 R CA 0.246 56.285 56.100 -0.101 0.000 1.116 38 R CB 0.587 30.872 30.300 -0.025 0.000 1.135 38 R HN 0.677 nan 8.270 nan 0.000 0.529 39 K N 0.854 121.240 120.400 -0.024 0.000 2.487 39 K HA -0.044 4.276 4.320 -0.000 0.000 0.192 39 K C 0.843 177.451 176.600 0.014 0.000 1.027 39 K CA 0.643 56.935 56.287 0.008 0.000 1.054 39 K CB 0.414 32.926 32.500 0.019 0.000 0.824 39 K HN 0.431 nan 8.250 nan 0.000 0.510 40 Q N 0.815 120.621 119.800 0.010 0.000 2.373 40 Q HA 0.101 4.441 4.340 -0.000 0.000 0.210 40 Q C 0.227 176.233 176.000 0.010 0.000 0.913 40 Q CA 0.269 56.077 55.803 0.008 0.000 0.911 40 Q CB 0.482 29.221 28.738 0.002 0.000 1.040 40 Q HN 0.207 nan 8.270 nan 0.000 0.521 41 K N 1.238 121.654 120.400 0.026 0.000 2.098 41 K HA 0.079 4.399 4.320 -0.000 0.000 0.257 41 K C -0.609 176.019 176.600 0.047 0.000 0.999 41 K CA -0.386 55.921 56.287 0.033 0.000 0.924 41 K CB 0.824 33.365 32.500 0.069 0.000 1.028 41 K HN -0.089 nan 8.250 nan 0.000 0.466 42 D N 0.934 121.343 120.400 0.015 0.000 2.354 42 D HA 0.097 4.737 4.640 -0.000 0.000 0.247 42 D C 0.541 176.845 176.300 0.007 0.000 1.138 42 D CA -0.018 53.975 54.000 -0.012 0.000 0.958 42 D CB 1.659 42.439 40.800 -0.033 0.000 1.144 42 D HN 0.656 nan 8.370 nan 0.000 0.458 43 A N 0.960 123.681 122.820 -0.165 0.000 2.067 43 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 43 A C 1.266 178.761 177.584 -0.149 0.000 1.156 43 A CA 0.949 52.707 52.037 -0.465 0.000 0.683 43 A CB 0.061 18.515 19.000 -0.910 0.000 0.808 43 A HN 0.422 nan 8.150 nan 0.000 0.455 44 D N 0.008 120.376 120.400 -0.053 0.000 2.340 44 D HA -0.018 4.622 4.640 -0.000 0.000 0.220 44 D C 0.099 176.407 176.300 0.013 0.000 1.039 44 D CA 0.433 54.438 54.000 0.009 0.000 0.866 44 D CB 0.006 40.803 40.800 -0.004 0.000 0.913 44 D HN 0.315 nan 8.370 nan 0.000 0.523 45 D N -0.531 119.858 120.400 -0.018 0.000 2.340 45 D HA -0.004 4.636 4.640 -0.000 0.000 0.220 45 D C -0.214 175.922 176.300 -0.274 0.000 1.039 45 D CA 0.268 54.175 54.000 -0.156 0.000 0.866 45 D CB 0.088 40.736 40.800 -0.253 0.000 0.913 45 D HN 0.257 nan 8.370 nan 0.000 0.523 46 Y N -0.543 119.773 120.300 0.027 0.000 2.377 46 Y HA 0.311 4.861 4.550 -0.000 0.000 0.339 46 Y C -1.412 174.539 175.900 0.084 0.000 1.011 46 Y CA -2.057 56.087 58.100 0.073 0.000 1.093 46 Y CB 1.807 40.349 38.460 0.136 0.000 1.201 46 Y HN -0.192 nan 8.280 nan 0.000 0.455 47 P HA -0.036 nan 4.420 nan 0.000 0.221 47 P C -0.499 176.895 177.300 0.156 0.000 1.155 47 P CA 0.852 64.039 63.100 0.145 0.000 0.812 47 P CB 0.484 32.245 31.700 0.101 0.000 0.801 48 V N 0.915 120.939 119.914 0.184 0.000 2.398 48 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 48 V C -0.129 176.055 176.094 0.150 0.000 1.026 48 V CA -0.437 61.944 62.300 0.135 0.000 0.868 48 V CB 1.417 33.292 31.823 0.088 0.000 0.982 48 V HN -0.020 nan 8.190 nan 0.000 0.443 49 Q N 5.335 125.204 119.800 0.114 0.000 2.347 49 Q HA 0.593 4.933 4.340 -0.000 0.000 0.265 49 Q C -1.624 174.380 176.000 0.007 0.000 1.024 49 Q CA -0.410 55.431 55.803 0.064 0.000 0.731 49 Q CB 1.438 30.279 28.738 0.171 0.000 1.245 49 Q HN 0.766 nan 8.270 nan 0.000 0.472 50 I N 2.198 122.748 120.570 -0.034 0.000 2.433 50 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 50 I C -0.370 175.867 176.117 0.201 0.000 1.001 50 I CA -0.635 60.699 61.300 0.057 0.000 1.119 50 I CB 2.196 40.207 38.000 0.019 0.000 1.289 50 I HN 0.476 nan 8.210 nan 0.000 0.438 51 S N 5.687 121.512 115.700 0.208 0.000 2.568 51 S HA 0.592 5.062 4.470 -0.000 0.000 0.302 51 S C -0.745 173.915 174.600 0.100 0.000 1.082 51 S CA -0.578 57.724 58.200 0.169 0.000 1.009 51 S CB 2.160 65.391 63.200 0.051 0.000 1.069 51 S HN 0.406 nan 8.310 nan 0.000 0.500 52 L N 3.062 124.174 121.223 -0.185 0.000 2.262 52 L HA 0.567 4.907 4.340 -0.000 0.000 0.288 52 L C -1.237 175.578 176.870 -0.092 0.000 1.035 52 L CA -0.079 54.615 54.840 -0.243 0.000 0.820 52 L CB 0.010 41.722 42.059 -0.577 0.000 1.204 52 L HN 0.587 nan 8.230 nan 0.000 0.424 53 I N 5.499 126.053 120.570 -0.025 0.000 2.336 53 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 53 I C -0.296 175.809 176.117 -0.020 0.000 0.991 53 I CA -0.843 60.446 61.300 -0.019 0.000 1.227 53 I CB 1.778 39.779 38.000 0.001 0.000 1.366 53 I HN 0.223 nan 8.210 nan 0.000 0.466 54 V N 7.347 127.244 119.914 -0.029 0.000 2.508 54 V HA 0.038 4.158 4.120 -0.000 0.000 0.281 54 V C 1.177 177.256 176.094 -0.026 0.000 1.041 54 V CA 0.228 62.511 62.300 -0.028 0.000 1.016 54 V CB 0.958 32.761 31.823 -0.032 0.000 0.984 54 V HN 0.802 nan 8.190 nan 0.000 0.478 55 E N 2.950 123.130 120.200 -0.033 0.000 2.230 55 E HA 0.031 4.381 4.350 -0.000 0.000 0.192 55 E C 0.229 176.815 176.600 -0.024 0.000 0.987 55 E CA 0.502 56.883 56.400 -0.031 0.000 0.841 55 E CB 0.489 30.162 29.700 -0.045 0.000 0.783 55 E HN 0.730 nan 8.360 nan 0.000 0.481 56 E N 0.676 120.863 120.200 -0.022 0.000 2.227 56 E HA 0.238 4.588 4.350 -0.000 0.000 0.268 56 E C -0.990 175.606 176.600 -0.008 0.000 0.907 56 E CA -0.405 55.987 56.400 -0.015 0.000 0.786 56 E CB 1.992 31.683 29.700 -0.016 0.000 1.191 56 E HN -0.170 nan 8.360 nan 0.000 0.411 57 T N 2.027 116.580 114.554 -0.003 0.000 2.769 57 T HA 0.271 4.621 4.350 -0.000 0.000 0.293 57 T C 0.059 174.764 174.700 0.007 0.000 0.931 57 T CA -0.284 61.818 62.100 0.003 0.000 1.139 57 T CB -0.141 68.731 68.868 0.006 0.000 0.881 57 T HN 0.320 nan 8.240 nan 0.000 0.532 58 V N 1.726 121.646 119.914 0.010 0.000 3.165 58 V HA 0.643 4.763 4.120 -0.000 0.000 0.309 58 V C -1.194 174.916 176.094 0.027 0.000 1.267 58 V CA -1.318 60.993 62.300 0.018 0.000 1.067 58 V CB 2.255 34.087 31.823 0.015 0.000 1.082 58 V HN 0.612 nan 8.190 nan 0.000 0.451 59 Q N 1.089 120.913 119.800 0.040 0.000 2.327 59 Q HA 0.658 4.998 4.340 -0.000 0.000 0.270 59 Q C -1.640 174.391 176.000 0.052 0.000 1.022 59 Q CA -0.404 55.430 55.803 0.052 0.000 0.773 59 Q CB 2.259 31.044 28.738 0.078 0.000 1.251 59 Q HN 0.668 nan 8.270 nan 0.000 0.457 60 L N 3.192 124.435 121.223 0.033 0.000 2.280 60 L HA 0.523 4.863 4.340 -0.000 0.000 0.287 60 L C 0.259 177.150 176.870 0.034 0.000 1.023 60 L CA -0.755 54.103 54.840 0.030 0.000 0.819 60 L CB 1.087 43.146 42.059 0.001 0.000 1.212 60 L HN 0.371 nan 8.230 nan 0.000 0.420 61 R N 1.553 122.086 120.500 0.055 0.000 2.738 61 R HA 0.036 4.376 4.340 -0.000 0.000 0.268 61 R C 1.237 177.615 176.300 0.129 0.000 1.062 61 R CA -0.525 55.628 56.100 0.088 0.000 1.158 61 R CB 0.500 30.858 30.300 0.096 0.000 1.046 61 R HN 0.650 nan 8.270 nan 0.000 0.493 62 H N 1.079 120.117 119.070 -0.054 0.000 2.489 62 H HA -0.062 4.494 4.556 -0.000 0.000 0.295 62 H C 1.530 176.833 175.328 -0.042 0.000 1.082 62 H CA 1.592 57.608 56.048 -0.053 0.000 1.295 62 H CB -0.535 29.198 29.762 -0.048 0.000 1.380 62 H HN 0.782 nan 8.280 nan 0.000 0.548 63 G N -0.029 108.615 108.800 -0.260 0.000 2.430 63 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 63 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 63 G C 1.801 176.642 174.900 -0.099 0.000 1.146 63 G CA 0.606 45.545 45.100 -0.268 0.000 0.793 63 G HN 0.489 nan 8.290 nan 0.000 0.537 64 S N 0.101 115.783 115.700 -0.030 0.000 2.414 64 S HA 0.044 4.514 4.470 -0.000 0.000 0.227 64 S C 2.171 176.780 174.600 0.016 0.000 1.022 64 S CA 0.199 58.402 58.200 0.005 0.000 0.958 64 S CB -0.074 63.143 63.200 0.029 0.000 0.797 64 S HN 0.130 nan 8.310 nan 0.000 0.493 65 L N 1.826 123.049 121.223 -0.000 0.000 2.056 65 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 65 L C 2.435 179.313 176.870 0.013 0.000 1.078 65 L CA 1.683 56.521 54.840 -0.003 0.000 0.749 65 L CB -1.092 40.930 42.059 -0.063 0.000 0.901 65 L HN 0.235 nan 8.230 nan 0.000 0.433 66 E N -0.292 119.885 120.200 -0.039 0.000 2.106 66 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 66 E C 2.159 178.745 176.600 -0.023 0.000 0.984 66 E CA 1.331 57.702 56.400 -0.049 0.000 0.806 66 E CB -0.110 29.535 29.700 -0.091 0.000 0.750 66 E HN 0.337 nan 8.360 nan 0.000 0.458 67 A N 0.307 123.115 122.820 -0.020 0.000 1.898 67 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 67 A C 2.406 179.991 177.584 0.001 0.000 1.181 67 A CA 2.164 54.193 52.037 -0.014 0.000 0.620 67 A CB -0.915 18.077 19.000 -0.013 0.000 0.819 67 A HN 0.425 nan 8.150 nan 0.000 0.442 68 S N -0.848 114.877 115.700 0.042 0.000 2.406 68 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 68 S C 2.047 176.634 174.600 -0.021 0.000 1.020 68 S CA 0.963 59.194 58.200 0.052 0.000 0.965 68 S CB -0.357 62.950 63.200 0.178 0.000 0.798 68 S HN 0.550 nan 8.310 nan 0.000 0.488 69 R N 0.254 120.802 120.500 0.080 0.000 2.075 69 R HA 0.124 4.464 4.340 -0.000 0.000 0.226 69 R C 2.243 178.512 176.300 -0.053 0.000 1.114 69 R CA 1.026 57.135 56.100 0.015 0.000 0.972 69 R CB -0.544 29.849 30.300 0.156 0.000 0.869 69 R HN 0.455 nan 8.270 nan 0.000 0.437 70 L N 1.059 122.266 121.223 -0.028 0.000 2.027 70 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 70 L C 2.314 179.159 176.870 -0.042 0.000 1.074 70 L CA 2.254 57.076 54.840 -0.030 0.000 0.745 70 L CB -0.595 41.448 42.059 -0.025 0.000 0.898 70 L HN 0.230 nan 8.230 nan 0.000 0.433 71 S N -1.336 114.331 115.700 -0.054 0.000 2.481 71 S HA 0.014 4.484 4.470 -0.000 0.000 0.231 71 S C 1.860 176.409 174.600 -0.084 0.000 0.996 71 S CA 0.617 58.779 58.200 -0.062 0.000 0.942 71 S CB -0.433 62.728 63.200 -0.065 0.000 0.768 71 S HN 0.428 nan 8.310 nan 0.000 0.520 72 A N 2.421 125.169 122.820 -0.120 0.000 1.887 72 A HA 0.164 4.484 4.320 -0.000 0.000 0.210 72 A C 2.175 179.703 177.584 -0.094 0.000 1.221 72 A CA 0.816 52.769 52.037 -0.140 0.000 0.635 72 A CB -0.858 17.977 19.000 -0.274 0.000 0.881 72 A HN 0.588 nan 8.150 nan 0.000 0.456 73 N N -0.608 118.046 118.700 -0.075 0.000 2.309 73 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 73 N C 1.943 177.436 175.510 -0.028 0.000 1.018 73 N CA 0.601 53.638 53.050 -0.023 0.000 0.876 73 N CB -0.099 38.411 38.487 0.039 0.000 0.972 73 N HN 0.405 nan 8.380 nan 0.000 0.434 74 R N -0.466 120.020 120.500 -0.024 0.000 2.148 74 R HA -0.143 4.197 4.340 -0.000 0.000 0.227 74 R C 1.895 178.173 176.300 -0.037 0.000 1.103 74 R CA 1.098 57.185 56.100 -0.022 0.000 0.983 74 R CB -0.158 30.134 30.300 -0.014 0.000 0.874 74 R HN 0.348 nan 8.270 nan 0.000 0.451 75 H N -0.004 118.984 119.070 -0.136 0.000 2.403 75 H HA 0.043 4.599 4.556 -0.000 0.000 0.298 75 H C 1.798 176.989 175.328 -0.230 0.000 1.059 75 H CA 1.269 57.219 56.048 -0.163 0.000 1.363 75 H CB 0.037 29.702 29.762 -0.162 0.000 1.410 75 H HN 0.088 nan 8.280 nan 0.000 0.528 76 L N -0.372 120.682 121.223 -0.282 0.000 2.217 76 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 76 L C 2.087 178.688 176.870 -0.448 0.000 1.107 76 L CA 0.774 55.293 54.840 -0.535 0.000 0.783 76 L CB -0.138 41.430 42.059 -0.818 0.000 0.919 76 L HN 0.340 nan 8.230 nan 0.000 0.442 77 I N -0.454 119.985 120.570 -0.217 0.000 2.500 77 I HA -0.230 3.940 4.170 -0.000 0.000 0.252 77 I C 2.625 178.660 176.117 -0.136 0.000 1.142 77 I CA 0.964 62.214 61.300 -0.082 0.000 1.451 77 I CB -0.094 37.903 38.000 -0.005 0.000 1.093 77 I HN 0.207 nan 8.210 nan 0.000 0.430 78 K N 0.709 120.985 120.400 -0.207 0.000 2.031 78 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 78 K C 1.864 178.285 176.600 -0.298 0.000 1.049 78 K CA 1.177 57.331 56.287 -0.221 0.000 0.939 78 K CB 0.216 32.581 32.500 -0.225 0.000 0.717 78 K HN 0.153 nan 8.250 nan 0.000 0.438 79 E N 0.367 120.290 120.200 -0.462 0.000 2.140 79 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 79 E C 1.830 178.176 176.600 -0.423 0.000 0.973 79 E CA 0.674 56.742 56.400 -0.553 0.000 0.829 79 E CB 0.322 29.468 29.700 -0.922 0.000 0.781 79 E HN 0.350 nan 8.360 nan 0.000 0.466 80 L N -0.495 120.529 121.223 -0.333 0.000 2.693 80 L HA 0.335 4.675 4.340 -0.000 0.000 0.235 80 L C 0.830 177.673 176.870 -0.045 0.000 1.127 80 L CA 0.131 54.867 54.840 -0.172 0.000 0.914 80 L CB 0.187 42.149 42.059 -0.161 0.000 1.193 80 L HN 0.028 nan 8.230 nan 0.000 0.502 81 G N 0.945 109.708 108.800 -0.061 0.000 2.690 81 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 81 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 81 G C 0.151 175.091 174.900 0.068 0.000 1.277 81 G CA -0.383 44.716 45.100 -0.002 0.000 0.799 81 G HN 0.246 nan 8.290 nan 0.000 0.613 82 E N 0.253 120.481 120.200 0.048 0.000 2.204 82 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 82 E C 1.417 178.059 176.600 0.072 0.000 0.990 82 E CA 1.461 57.899 56.400 0.063 0.000 0.821 82 E CB 0.170 29.887 29.700 0.029 0.000 0.750 82 E HN 0.640 nan 8.360 nan 0.000 0.477 83 E N 0.314 120.550 120.200 0.060 0.000 2.869 83 E HA 0.169 4.519 4.350 -0.000 0.000 0.207 83 E C 0.111 176.746 176.600 0.058 0.000 0.986 83 E CA -0.500 55.920 56.400 0.034 0.000 1.131 83 E CB 1.139 30.849 29.700 0.017 0.000 1.098 83 E HN 0.093 nan 8.360 nan 0.000 0.459 84 G N 0.660 109.547 108.800 0.145 0.000 2.699 84 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.246 84 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.246 84 G C -0.198 174.826 174.900 0.206 0.000 1.219 84 G CA -0.347 44.881 45.100 0.213 0.000 0.866 84 G HN 0.085 nan 8.290 nan 0.000 0.572 85 D N -0.073 120.475 120.400 0.247 0.000 2.619 85 D HA 0.378 5.018 4.640 -0.000 0.000 0.224 85 D C -0.513 176.040 176.300 0.421 0.000 1.133 85 D CA -0.017 54.150 54.000 0.279 0.000 1.017 85 D CB -0.552 40.383 40.800 0.226 0.000 1.077 85 D HN 0.390 nan 8.370 nan 0.000 0.503 86 Y N -1.342 119.036 120.300 0.131 0.000 2.689 86 Y HA 0.540 5.090 4.550 -0.000 0.000 0.333 86 Y C -1.718 174.127 175.900 -0.092 0.000 1.208 86 Y CA -1.484 56.567 58.100 -0.082 0.000 1.055 86 Y CB 1.096 39.511 38.460 -0.076 0.000 1.304 86 Y HN -0.028 nan 8.280 nan 0.000 0.455 87 K N 2.525 122.813 120.400 -0.187 0.000 2.616 87 K HA 0.532 4.852 4.320 -0.000 0.000 0.255 87 K C -2.152 174.546 176.600 0.164 0.000 0.995 87 K CA -0.785 55.447 56.287 -0.093 0.000 0.860 87 K CB 2.168 34.636 32.500 -0.054 0.000 1.264 87 K HN 0.958 nan 8.250 nan 0.000 0.451 88 M N 2.361 122.080 119.600 0.198 0.000 2.404 88 M HA 0.416 4.896 4.480 -0.000 0.000 0.338 88 M C -1.273 175.178 176.300 0.253 0.000 1.150 88 M CA -0.106 55.341 55.300 0.246 0.000 1.016 88 M CB 2.359 35.121 32.600 0.269 0.000 1.672 88 M HN 0.807 nan 8.290 nan 0.000 0.448 89 T N 4.466 119.190 114.554 0.283 0.000 2.881 89 T HA 0.493 4.843 4.350 -0.000 0.000 0.290 89 T C -1.420 173.433 174.700 0.255 0.000 1.000 89 T CA -0.604 61.655 62.100 0.266 0.000 0.978 89 T CB 1.539 70.578 68.868 0.285 0.000 0.997 89 T HN 0.565 nan 8.240 nan 0.000 0.443 90 L N 4.646 125.973 121.223 0.174 0.000 2.283 90 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 90 L C 1.426 178.307 176.870 0.018 0.000 1.033 90 L CA -0.476 54.334 54.840 -0.050 0.000 0.848 90 L CB 0.449 42.401 42.059 -0.179 0.000 1.226 90 L HN 0.627 nan 8.230 nan 0.000 0.429 91 R N 2.016 122.505 120.500 -0.018 0.000 2.240 91 R HA 0.148 4.488 4.340 -0.000 0.000 0.203 91 R C -0.206 176.171 176.300 0.129 0.000 1.011 91 R CA 0.084 56.240 56.100 0.093 0.000 1.007 91 R CB -0.143 30.211 30.300 0.091 0.000 0.911 91 R HN 0.333 nan 8.270 nan 0.000 0.468 92 K N 1.438 121.829 120.400 -0.015 0.000 2.156 92 K HA 0.309 4.629 4.320 -0.000 0.000 0.271 92 K C -0.961 175.631 176.600 -0.012 0.000 0.995 92 K CA -0.551 55.760 56.287 0.040 0.000 0.890 92 K CB 0.957 33.424 32.500 -0.055 0.000 1.073 92 K HN -0.113 nan 8.250 nan 0.000 0.454 93 F N 3.039 122.948 119.950 -0.069 0.000 2.480 93 F HA 0.295 4.822 4.527 -0.000 0.000 0.329 93 F C -1.621 173.968 175.800 -0.352 0.000 1.091 93 F CA -2.319 55.553 58.000 -0.213 0.000 0.972 93 F CB 1.667 40.420 39.000 -0.412 0.000 1.150 93 F HN 0.302 nan 8.300 nan 0.000 0.467 94 P HA 0.085 nan 4.420 nan 0.000 0.252 94 P C 0.025 177.231 177.300 -0.156 0.000 1.727 94 P CA 0.217 63.253 63.100 -0.107 0.000 1.134 94 P CB 0.045 31.718 31.700 -0.045 0.000 1.876 95 H N 0.533 119.641 119.070 0.063 0.000 2.431 95 H HA 0.013 4.569 4.556 -0.000 0.000 0.295 95 H C 0.909 176.241 175.328 0.006 0.000 1.038 95 H CA 0.631 56.696 56.048 0.028 0.000 1.360 95 H CB 0.083 29.862 29.762 0.028 0.000 1.433 95 H HN 0.363 nan 8.280 nan 0.000 0.536 96 Q N 2.154 122.031 119.800 0.130 0.000 2.286 96 Q HA 0.153 4.493 4.340 -0.000 0.000 0.265 96 Q C -0.833 175.201 176.000 0.056 0.000 1.080 96 Q CA -0.098 55.765 55.803 0.101 0.000 0.906 96 Q CB 0.361 29.160 28.738 0.102 0.000 1.227 96 Q HN -0.037 nan 8.270 nan 0.000 0.409 97 V N 6.498 126.457 119.914 0.075 0.000 2.530 97 V HA 0.227 4.347 4.120 -0.000 0.000 0.282 97 V C 0.178 176.378 176.094 0.177 0.000 1.048 97 V CA -0.325 62.012 62.300 0.063 0.000 0.997 97 V CB 0.545 32.351 31.823 -0.029 0.000 0.987 97 V HN 0.703 nan 8.190 nan 0.000 0.477 98 L N 6.050 127.285 121.223 0.020 0.000 2.325 98 L HA 0.664 5.004 4.340 -0.000 0.000 0.278 98 L C 0.245 177.104 176.870 -0.018 0.000 1.023 98 L CA -0.630 54.189 54.840 -0.036 0.000 0.811 98 L CB 1.498 43.346 42.059 -0.351 0.000 1.249 98 L HN 0.590 nan 8.230 nan 0.000 0.431 99 R N 1.241 121.753 120.500 0.021 0.000 2.856 99 R HA 0.692 5.032 4.340 -0.000 0.000 0.258 99 R C -0.923 175.430 176.300 0.088 0.000 1.066 99 R CA -0.915 55.166 56.100 -0.031 0.000 1.045 99 R CB 2.012 32.153 30.300 -0.265 0.000 1.178 99 R HN 0.543 nan 8.270 nan 0.000 0.499 100 E N 0.925 121.139 120.200 0.024 0.000 2.343 100 E HA 0.066 4.416 4.350 -0.000 0.000 0.286 100 E C -1.595 175.004 176.600 -0.001 0.000 0.915 100 E CA -0.545 55.888 56.400 0.056 0.000 0.784 100 E CB 1.511 31.284 29.700 0.122 0.000 1.251 100 E HN 0.415 nan 8.360 nan 0.000 0.407 101 N N 4.263 122.953 118.700 -0.018 0.000 2.739 101 N HA 0.060 4.800 4.740 -0.000 0.000 0.266 101 N C -0.829 174.685 175.510 0.006 0.000 1.168 101 N CA 0.071 53.113 53.050 -0.012 0.000 1.055 101 N CB 0.139 38.614 38.487 -0.021 0.000 1.393 101 N HN 0.369 nan 8.380 nan 0.000 0.514 115 G N 1.569 110.376 108.800 0.012 0.000 2.830 115 G HA2 0.167 4.127 3.960 -0.000 0.000 0.177 115 G HA3 0.167 4.127 3.960 -0.000 0.000 0.177 115 G C 0.343 175.249 174.900 0.009 0.000 1.649 115 G CA -0.133 44.972 45.100 0.008 0.000 0.867 115 G HN 0.370 nan 8.290 nan 0.000 0.780 116 M N 1.133 120.738 119.600 0.009 0.000 2.371 116 M HA 0.372 4.852 4.480 -0.000 0.000 0.246 116 M C 0.922 177.232 176.300 0.017 0.000 1.103 116 M CA -0.239 55.067 55.300 0.010 0.000 1.010 116 M CB -0.037 32.566 32.600 0.005 0.000 1.457 116 M HN 0.282 nan 8.290 nan 0.000 0.486 117 R N 0.977 121.488 120.500 0.018 0.000 2.340 117 R HA 0.409 4.749 4.340 -0.000 0.000 0.300 117 R C 0.448 176.767 176.300 0.031 0.000 1.069 117 R CA 0.781 56.894 56.100 0.021 0.000 0.984 117 R CB 0.491 30.801 30.300 0.016 0.000 1.003 117 R HN 0.272 nan 8.270 nan 0.000 0.459 118 A N 3.019 125.862 122.820 0.038 0.000 2.687 118 A HA -0.253 4.067 4.320 -0.000 0.000 0.299 118 A C 1.180 178.813 177.584 0.082 0.000 1.497 118 A CA 0.995 53.065 52.037 0.056 0.000 0.751 118 A CB -1.897 17.131 19.000 0.047 0.000 1.048 118 A HN 1.042 nan 8.150 nan 0.000 0.464 119 A N -0.906 121.961 122.820 0.079 0.000 2.178 119 A HA 0.252 4.572 4.320 -0.000 0.000 0.218 119 A C 0.700 178.343 177.584 0.099 0.000 1.157 119 A CA 0.968 53.047 52.037 0.071 0.000 0.689 119 A CB -0.288 18.737 19.000 0.043 0.000 0.787 119 A HN 1.629 nan 8.150 nan 0.000 0.465 120 F N 1.639 121.582 119.950 -0.013 0.000 2.546 120 F HA 0.374 4.901 4.527 -0.000 0.000 0.388 120 F C 1.193 176.991 175.800 -0.002 0.000 1.051 120 F CA -0.130 57.858 58.000 -0.020 0.000 1.130 120 F CB 0.007 38.996 39.000 -0.019 0.000 1.044 120 F HN 0.148 nan 8.300 nan 0.000 0.553 121 G N 5.983 114.618 108.800 -0.275 0.000 2.569 121 G HA2 0.238 4.198 3.960 -0.000 0.000 0.249 121 G HA3 0.238 4.198 3.960 -0.000 0.000 0.249 121 G C -0.828 174.004 174.900 -0.113 0.000 1.216 121 G CA -0.918 44.085 45.100 -0.161 0.000 0.845 121 G HN 0.819 nan 8.290 nan 0.000 0.568 122 K N -0.225 120.173 120.400 -0.005 0.000 2.126 122 K HA 0.426 4.746 4.320 -0.000 0.000 0.257 122 K C -0.603 176.013 176.600 0.027 0.000 1.007 122 K CA -0.804 55.510 56.287 0.045 0.000 0.928 122 K CB 1.166 33.700 32.500 0.056 0.000 1.013 122 K HN 0.142 nan 8.250 nan 0.000 0.473 123 I N 2.807 123.413 120.570 0.060 0.000 2.517 123 I HA -0.113 4.057 4.170 -0.000 0.000 0.285 123 I C 0.930 177.056 176.117 0.014 0.000 1.106 123 I CA 0.182 61.512 61.300 0.050 0.000 1.402 123 I CB 1.189 39.237 38.000 0.078 0.000 1.399 123 I HN 0.682 nan 8.210 nan 0.000 0.535 124 V N 2.928 122.830 119.914 -0.021 0.000 3.572 124 V HA 0.754 4.874 4.120 -0.000 0.000 0.260 124 V C 0.727 176.764 176.094 -0.095 0.000 1.324 124 V CA 0.703 62.979 62.300 -0.040 0.000 1.068 124 V CB -0.190 31.620 31.823 -0.021 0.000 0.837 124 V HN 0.800 nan 8.190 nan 0.000 0.450 125 G N 0.315 109.014 108.800 -0.169 0.000 2.490 125 G HA2 0.568 4.528 3.960 -0.000 0.000 0.308 125 G HA3 0.568 4.528 3.960 -0.000 0.000 0.308 125 G C -0.937 173.767 174.900 -0.327 0.000 1.286 125 G CA 0.198 45.126 45.100 -0.288 0.000 0.825 125 G HN 0.694 nan 8.290 nan 0.000 0.479 126 T N -2.461 111.797 114.554 -0.492 0.000 2.909 126 T HA 0.899 5.248 4.350 -0.000 0.000 0.299 126 T C -0.407 174.168 174.700 -0.209 0.000 1.073 126 T CA -0.026 61.885 62.100 -0.315 0.000 0.999 126 T CB 1.856 70.544 68.868 -0.299 0.000 1.098 126 T HN 2.111 nan 8.240 nan 0.000 0.477 127 A N 0.929 123.696 122.820 -0.089 0.000 2.539 127 A HA 0.947 5.267 4.320 -0.000 0.000 0.296 127 A C -0.631 176.958 177.584 0.008 0.000 1.073 127 A CA -0.904 51.119 52.037 -0.022 0.000 0.700 127 A CB 1.400 20.400 19.000 -0.001 0.000 1.296 127 A HN 1.574 nan 8.150 nan 0.000 0.405 128 A N 1.404 124.232 122.820 0.013 0.000 2.260 128 A HA 0.641 4.961 4.320 -0.000 0.000 0.314 128 A C 0.005 177.610 177.584 0.035 0.000 1.257 128 A CA -0.575 51.475 52.037 0.022 0.000 0.871 128 A CB 0.263 19.256 19.000 -0.012 0.000 1.166 128 A HN 0.708 nan 8.150 nan 0.000 0.522 129 R N 2.027 122.563 120.500 0.061 0.000 2.248 129 R HA 0.386 4.726 4.340 -0.000 0.000 0.337 129 R C -1.080 175.243 176.300 0.040 0.000 1.085 129 R CA -0.114 56.017 56.100 0.053 0.000 0.934 129 R CB 0.728 31.068 30.300 0.066 0.000 1.034 129 R HN 0.469 nan 8.270 nan 0.000 0.465 130 V N 4.227 124.152 119.914 0.019 0.000 2.384 130 V HA 0.174 4.294 4.120 -0.000 0.000 0.287 130 V C 0.162 176.259 176.094 0.005 0.000 1.020 130 V CA -0.999 61.303 62.300 0.003 0.000 0.850 130 V CB 1.601 33.409 31.823 -0.024 0.000 0.987 130 V HN 0.589 nan 8.190 nan 0.000 0.436 131 Q N 2.364 122.168 119.800 0.007 0.000 2.317 131 Q HA 0.584 4.924 4.340 -0.000 0.000 0.229 131 Q C 0.358 176.358 176.000 -0.000 0.000 0.984 131 Q CA -0.349 55.458 55.803 0.007 0.000 0.911 131 Q CB 1.597 30.342 28.738 0.011 0.000 1.217 131 Q HN 0.887 nan 8.270 nan 0.000 0.501 132 A N 0.047 122.867 122.820 -0.001 0.000 2.488 132 A HA 0.437 4.757 4.320 -0.000 0.000 0.249 132 A C 1.105 178.687 177.584 -0.003 0.000 1.083 132 A CA 0.812 52.846 52.037 -0.005 0.000 0.768 132 A CB -0.471 18.526 19.000 -0.005 0.000 1.017 132 A HN 0.946 nan 8.150 nan 0.000 0.496 133 G N 1.475 110.272 108.800 -0.006 0.000 2.175 133 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 133 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 133 G C 0.051 174.950 174.900 -0.001 0.000 0.982 133 G CA 0.414 45.513 45.100 -0.002 0.000 0.641 133 G HN 0.837 nan 8.290 nan 0.000 0.527 134 E N 0.436 120.632 120.200 -0.006 0.000 2.319 134 E HA 0.408 4.758 4.350 -0.000 0.000 0.268 134 E C 0.148 176.735 176.600 -0.022 0.000 1.050 134 E CA -0.427 55.968 56.400 -0.008 0.000 0.878 134 E CB 0.571 30.266 29.700 -0.008 0.000 1.066 134 E HN 0.486 nan 8.360 nan 0.000 0.406 135 Q N 1.910 121.698 119.800 -0.020 0.000 2.314 135 Q HA 0.102 4.442 4.340 -0.000 0.000 0.257 135 Q C 0.354 176.301 176.000 -0.087 0.000 0.975 135 Q CA -0.218 55.562 55.803 -0.038 0.000 0.933 135 Q CB 1.203 29.936 28.738 -0.008 0.000 1.195 135 Q HN 0.411 nan 8.270 nan 0.000 0.426 136 L N 2.893 124.020 121.223 -0.159 0.000 2.145 136 L HA 0.261 4.601 4.340 -0.000 0.000 0.201 136 L C -0.457 176.108 176.870 -0.507 0.000 1.075 136 L CA 1.501 56.140 54.840 -0.335 0.000 0.773 136 L CB 0.473 42.303 42.059 -0.382 0.000 0.936 136 L HN 0.470 nan 8.230 nan 0.000 0.451 137 F N -1.055 118.765 119.950 -0.216 0.000 2.561 137 F HA 0.564 5.091 4.527 -0.000 0.000 0.321 137 F C -0.257 175.434 175.800 -0.183 0.000 1.065 137 F CA -0.749 57.109 58.000 -0.236 0.000 0.934 137 F CB 2.065 40.766 39.000 -0.499 0.000 1.215 137 F HN -0.399 nan 8.300 nan 0.000 0.471 138 T N 1.937 116.604 114.554 0.188 0.000 3.143 138 T HA 0.642 4.992 4.350 -0.000 0.000 0.312 138 T C -1.107 173.547 174.700 -0.077 0.000 0.986 138 T CA -0.663 61.453 62.100 0.027 0.000 1.024 138 T CB 1.331 70.130 68.868 -0.114 0.000 1.030 138 T HN 0.723 nan 8.240 nan 0.000 0.448 139 A N 3.051 125.842 122.820 -0.049 0.000 2.330 139 A HA 0.844 5.164 4.320 -0.000 0.000 0.327 139 A C -1.520 175.817 177.584 -0.412 0.000 1.155 139 A CA -0.721 51.217 52.037 -0.165 0.000 0.803 139 A CB 0.769 19.714 19.000 -0.090 0.000 1.208 139 A HN 0.805 nan 8.150 nan 0.000 0.477 140 Y N 1.207 121.441 120.300 -0.109 0.000 2.328 140 Y HA 0.508 5.058 4.550 -0.000 0.000 0.333 140 Y C 0.678 176.276 175.900 -0.504 0.000 0.958 140 Y CA -0.673 57.274 58.100 -0.255 0.000 1.167 140 Y CB 1.439 39.713 38.460 -0.311 0.000 1.151 140 Y HN 0.950 nan 8.280 nan 0.000 0.470 141 C N 0.944 120.197 119.300 -0.079 0.000 3.307 141 C HA 0.637 5.097 4.460 -0.000 0.000 0.350 141 C C -0.482 174.672 174.990 0.272 0.000 1.549 141 C CA -0.993 58.054 59.018 0.048 0.000 1.396 141 C CB 1.460 29.212 27.740 0.021 0.000 1.970 141 C HN 0.757 nan 8.230 nan 0.000 0.441 142 N N 0.116 118.971 118.700 0.258 0.000 2.476 142 N HA 0.369 5.109 4.740 -0.000 0.000 0.287 142 N C 1.224 176.800 175.510 0.110 0.000 1.262 142 N CA -0.396 52.774 53.050 0.200 0.000 0.980 142 N CB 1.005 39.592 38.487 0.166 0.000 1.163 142 N HN 0.628 nan 8.380 nan 0.000 0.592 143 V N 0.874 120.835 119.914 0.079 0.000 2.427 143 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 143 V C 1.794 177.899 176.094 0.019 0.000 1.051 143 V CA 1.622 63.948 62.300 0.043 0.000 1.048 143 V CB -0.527 31.318 31.823 0.035 0.000 0.666 143 V HN 0.588 nan 8.190 nan 0.000 0.456 144 E N -0.058 120.159 120.200 0.029 0.000 2.358 144 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 144 E C 0.919 177.526 176.600 0.012 0.000 1.010 144 E CA 0.798 57.206 56.400 0.014 0.000 0.856 144 E CB -0.010 29.708 29.700 0.031 0.000 0.795 144 E HN 0.577 nan 8.360 nan 0.000 0.504 145 D N -0.236 120.187 120.400 0.039 0.000 2.363 145 D HA 0.127 4.767 4.640 -0.000 0.000 0.214 145 D C 1.332 177.619 176.300 -0.021 0.000 1.093 145 D CA 0.070 54.109 54.000 0.064 0.000 0.837 145 D CB 0.473 41.328 40.800 0.091 0.000 0.948 145 D HN 0.081 nan 8.370 nan 0.000 0.507 146 A N 0.821 123.607 122.820 -0.057 0.000 1.930 146 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 146 A C 1.889 179.394 177.584 -0.132 0.000 1.175 146 A CA 1.097 53.084 52.037 -0.083 0.000 0.627 146 A CB -0.044 18.925 19.000 -0.051 0.000 0.815 146 A HN -0.009 nan 8.150 nan 0.000 0.443 147 E N -0.541 119.544 120.200 -0.192 0.000 2.435 147 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 147 E C 1.326 177.795 176.600 -0.219 0.000 1.029 147 E CA 0.481 56.750 56.400 -0.218 0.000 0.865 147 E CB -0.271 29.282 29.700 -0.245 0.000 0.833 147 E HN 0.710 nan 8.360 nan 0.000 0.510 148 H N -0.485 118.533 119.070 -0.087 0.000 2.497 148 H HA 0.068 4.624 4.556 -0.000 0.000 0.282 148 H C 2.024 177.277 175.328 -0.125 0.000 1.003 148 H CA 0.407 56.410 56.048 -0.075 0.000 1.307 148 H CB 0.111 29.792 29.762 -0.135 0.000 1.437 148 H HN -0.010 nan 8.280 nan 0.000 0.544 149 V N 0.966 120.799 119.914 -0.134 0.000 2.788 149 V HA -0.084 4.036 4.120 -0.000 0.000 0.251 149 V C 1.804 177.591 176.094 -0.511 0.000 1.068 149 V CA 1.186 63.255 62.300 -0.384 0.000 1.090 149 V CB -0.110 31.444 31.823 -0.449 0.000 0.710 149 V HN 0.208 nan 8.190 nan 0.000 0.467 150 K N -0.227 120.004 120.400 -0.282 0.000 2.288 150 K HA -0.130 4.190 4.320 -0.000 0.000 0.201 150 K C 1.939 178.450 176.600 -0.148 0.000 1.048 150 K CA 1.250 57.432 56.287 -0.175 0.000 0.956 150 K CB 0.097 32.543 32.500 -0.090 0.000 0.746 150 K HN 0.362 nan 8.250 nan 0.000 0.461 151 E N 0.755 120.856 120.200 -0.166 0.000 2.250 151 E HA 0.031 4.381 4.350 -0.000 0.000 0.192 151 E C 1.568 177.958 176.600 -0.350 0.000 0.986 151 E CA 0.740 57.004 56.400 -0.226 0.000 0.849 151 E CB 0.097 29.707 29.700 -0.151 0.000 0.797 151 E HN 0.229 nan 8.360 nan 0.000 0.482 152 A N -0.234 122.430 122.820 -0.261 0.000 1.968 152 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 152 A C 2.008 179.537 177.584 -0.091 0.000 1.169 152 A CA 0.771 52.678 52.037 -0.216 0.000 0.638 152 A CB -0.709 18.174 19.000 -0.194 0.000 0.812 152 A HN 0.390 nan 8.150 nan 0.000 0.446 153 F N -1.202 118.585 119.950 -0.272 0.000 2.512 153 F HA -0.001 4.526 4.527 -0.000 0.000 0.296 153 F C 2.597 178.134 175.800 -0.438 0.000 1.110 153 F CA 0.368 58.209 58.000 -0.265 0.000 1.446 153 F CB 0.030 38.954 39.000 -0.127 0.000 1.092 153 F HN 0.184 nan 8.300 nan 0.000 0.554 154 R N 1.114 121.392 120.500 -0.369 0.000 2.115 154 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 154 R C 2.044 177.861 176.300 -0.805 0.000 1.100 154 R CA 0.914 56.484 56.100 -0.884 0.000 0.980 154 R CB -0.036 29.980 30.300 -0.472 0.000 0.875 154 R HN 0.248 nan 8.270 nan 0.000 0.445 155 R N -0.642 119.594 120.500 -0.439 0.000 2.127 155 R HA 0.071 4.411 4.340 -0.000 0.000 0.217 155 R C 2.160 178.335 176.300 -0.208 0.000 1.074 155 R CA 0.921 56.844 56.100 -0.295 0.000 0.991 155 R CB -0.026 30.117 30.300 -0.261 0.000 0.895 155 R HN 0.139 nan 8.270 nan 0.000 0.450 156 A N 1.113 123.813 122.820 -0.198 0.000 1.968 156 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 156 A C 1.887 179.487 177.584 0.027 0.000 1.169 156 A CA 0.992 52.961 52.037 -0.112 0.000 0.638 156 A CB -0.505 18.360 19.000 -0.225 0.000 0.812 156 A HN 0.513 nan 8.150 nan 0.000 0.446 157 Y N -0.423 119.876 120.300 -0.002 0.000 2.509 157 Y HA 0.081 4.631 4.550 -0.000 0.000 0.293 157 Y C 1.471 177.375 175.900 0.005 0.000 1.133 157 Y CA 0.386 58.490 58.100 0.008 0.000 1.283 157 Y CB -1.075 37.388 38.460 0.005 0.000 1.001 157 Y HN 0.220 nan 8.280 nan 0.000 0.555 158 N N 1.048 119.904 118.700 0.261 0.000 2.494 158 N HA -0.058 4.682 4.740 -0.000 0.000 0.182 158 N C 0.826 176.393 175.510 0.096 0.000 1.076 158 N CA 0.686 53.846 53.050 0.183 0.000 0.908 158 N CB 0.006 38.544 38.487 0.084 0.000 0.967 158 N HN 0.554 nan 8.380 nan 0.000 0.449 159 K N 0.497 120.944 120.400 0.079 0.000 2.373 159 K HA 0.230 4.550 4.320 -0.000 0.000 0.202 159 K C 0.628 177.267 176.600 0.065 0.000 1.025 159 K CA 0.017 56.337 56.287 0.054 0.000 1.115 159 K CB 0.727 33.244 32.500 0.029 0.000 0.858 159 K HN 0.216 nan 8.250 nan 0.000 0.525 160 I N -4.132 116.489 120.570 0.085 0.000 3.133 160 I HA 0.318 4.488 4.170 -0.000 0.000 0.311 160 I C 0.982 177.131 176.117 0.055 0.000 1.072 160 I CA -0.948 60.394 61.300 0.070 0.000 1.015 160 I CB 1.616 39.663 38.000 0.078 0.000 1.233 160 I HN -0.301 nan 8.210 nan 0.000 0.473 161 T N 0.717 115.295 114.554 0.039 0.000 2.770 161 T HA 0.086 4.436 4.350 -0.000 0.000 0.263 161 T C -1.328 173.378 174.700 0.009 0.000 1.039 161 T CA 1.098 63.214 62.100 0.026 0.000 1.142 161 T CB -1.100 67.785 68.868 0.027 0.000 0.868 161 T HN 0.625 nan 8.240 nan 0.000 0.435 162 P HA 0.446 nan 4.420 nan 0.000 0.281 162 P C -0.773 176.493 177.300 -0.058 0.000 1.281 162 P CA -0.351 62.735 63.100 -0.024 0.000 0.811 162 P CB 0.959 32.646 31.700 -0.022 0.000 1.154 163 S N -0.621 115.024 115.700 -0.091 0.000 2.592 163 S HA 0.360 4.830 4.470 -0.000 0.000 0.271 163 S C 0.073 174.569 174.600 -0.174 0.000 1.326 163 S CA -0.201 57.895 58.200 -0.174 0.000 1.024 163 S CB -0.087 63.024 63.200 -0.148 0.000 0.921 163 S HN 0.491 nan 8.310 nan 0.000 0.527 164 C N 1.508 120.634 119.300 -0.290 0.000 2.889 164 C HA 0.623 5.083 4.460 -0.000 0.000 0.307 164 C C -0.002 174.916 174.990 -0.119 0.000 1.251 164 C CA -1.039 57.883 59.018 -0.160 0.000 1.593 164 C CB 1.574 29.288 27.740 -0.042 0.000 2.104 164 C HN 0.835 nan 8.230 nan 0.000 0.476 165 R N 0.929 121.419 120.500 -0.018 0.000 2.514 165 R HA 0.687 5.027 4.340 -0.000 0.000 0.301 165 R C -1.211 175.144 176.300 0.091 0.000 0.962 165 R CA -0.333 55.783 56.100 0.026 0.000 0.882 165 R CB 1.133 31.443 30.300 0.016 0.000 1.143 165 R HN 0.601 nan 8.270 nan 0.000 0.452 166 I N 2.997 123.650 120.570 0.137 0.000 2.361 166 I HA 0.224 4.394 4.170 -0.000 0.000 0.282 166 I C -0.094 176.103 176.117 0.134 0.000 1.075 166 I CA -0.318 61.100 61.300 0.195 0.000 1.205 166 I CB 0.859 39.009 38.000 0.250 0.000 1.406 166 I HN 0.300 nan 8.210 nan 0.000 0.481 167 K N 5.559 126.028 120.400 0.115 0.000 2.185 167 K HA 0.523 4.843 4.320 -0.000 0.000 0.269 167 K C -0.883 175.766 176.600 0.082 0.000 0.987 167 K CA -0.575 55.760 56.287 0.081 0.000 0.865 167 K CB 1.781 34.316 32.500 0.059 0.000 1.090 167 K HN 0.262 nan 8.250 nan 0.000 0.450 168 V N 4.404 124.356 119.914 0.063 0.000 2.408 168 V HA 0.048 4.168 4.120 -0.000 0.000 0.267 168 V C 0.902 177.027 176.094 0.053 0.000 1.047 168 V CA -0.068 62.264 62.300 0.054 0.000 0.937 168 V CB 1.052 32.900 31.823 0.041 0.000 0.999 168 V HN 0.908 nan 8.190 nan 0.000 0.472 169 E N 3.958 124.193 120.200 0.058 0.000 2.127 169 E HA 0.144 4.494 4.350 -0.000 0.000 0.191 169 E C 0.773 177.414 176.600 0.068 0.000 0.964 169 E CA 0.764 57.202 56.400 0.063 0.000 0.832 169 E CB 0.393 30.135 29.700 0.070 0.000 0.790 169 E HN 0.591 nan 8.360 nan 0.000 0.465 170 R N -0.532 120.015 120.500 0.078 0.000 2.415 170 R HA 0.604 4.944 4.340 -0.000 0.000 0.292 170 R C -1.022 175.322 176.300 0.074 0.000 1.295 170 R CA 0.013 56.163 56.100 0.082 0.000 1.137 170 R CB 1.566 31.933 30.300 0.111 0.000 1.135 170 R HN 0.102 nan 8.270 nan 0.000 0.560 171 G N 1.858 110.691 108.800 0.056 0.000 2.802 171 G HA2 0.005 3.965 3.960 -0.000 0.000 0.273 171 G HA3 0.005 3.965 3.960 -0.000 0.000 0.273 171 G C -0.343 174.579 174.900 0.035 0.000 3.313 171 G CA -0.595 44.534 45.100 0.048 0.000 0.606 171 G HN 0.485 nan 8.290 nan 0.000 0.377 172 E N 0.734 120.954 120.200 0.032 0.000 2.405 172 E HA 0.133 4.483 4.350 -0.000 0.000 0.214 172 E C -0.097 176.515 176.600 0.021 0.000 1.101 172 E CA -0.080 56.335 56.400 0.025 0.000 1.254 172 E CB 0.743 30.458 29.700 0.024 0.000 1.240 172 E HN 0.440 nan 8.360 nan 0.000 0.439 173 E N 1.444 121.656 120.200 0.021 0.000 2.427 173 E HA 0.236 4.586 4.350 -0.000 0.000 0.259 173 E C -0.908 175.697 176.600 0.009 0.000 1.267 173 E CA -0.124 56.286 56.400 0.016 0.000 1.425 173 E CB 0.344 30.056 29.700 0.020 0.000 1.482 173 E HN 0.082 nan 8.360 nan 0.000 0.460 174 L N 0.000 121.228 121.223 0.008 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.842 54.840 0.003 0.000 0.813 174 L CB 0.000 42.061 42.059 0.003 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502