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 2qlb_1_A DATA FIRST_RESID 57 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRCKTLLE KPKLFFIQAC RGTELDDGIQ 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 57 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.408 174.700 -0.486 0.000 1.109 57 T CA 0.000 61.898 62.100 -0.337 0.000 1.349 57 T CB 0.000 68.572 68.868 -0.493 0.000 0.612 58 Y N 1.804 122.075 120.300 -0.049 0.000 2.481 58 Y HA 0.542 5.092 4.550 -0.000 0.000 0.247 58 Y C 0.819 176.664 175.900 -0.092 0.000 1.151 58 Y CA -0.524 57.535 58.100 -0.069 0.000 1.238 58 Y CB 0.564 38.998 38.460 -0.042 0.000 1.179 58 Y HN 0.181 nan 8.280 nan 0.000 0.524 59 Q N -0.876 118.936 119.800 0.021 0.000 2.377 59 Q HA 0.335 4.675 4.340 -0.000 0.000 0.271 59 Q C -1.413 174.584 176.000 -0.004 0.000 1.077 59 Q CA -1.156 54.659 55.803 0.020 0.000 0.820 59 Q CB 1.944 30.729 28.738 0.078 0.000 1.347 59 Q HN 0.115 nan 8.270 nan 0.000 0.444 60 Y N 1.279 121.624 120.300 0.075 0.000 2.511 60 Y HA -0.017 4.533 4.550 -0.000 0.000 0.332 60 Y C 0.657 176.619 175.900 0.104 0.000 1.177 60 Y CA 0.119 58.270 58.100 0.085 0.000 1.422 60 Y CB 0.345 38.854 38.460 0.081 0.000 1.271 60 Y HN 0.556 nan 8.280 nan 0.000 0.550 61 N N 3.216 122.105 118.700 0.316 0.000 2.452 61 N HA 0.022 4.762 4.740 -0.000 0.000 0.266 61 N C 0.014 175.757 175.510 0.388 0.000 1.175 61 N CA 0.182 53.390 53.050 0.264 0.000 0.945 61 N CB 0.420 39.039 38.487 0.220 0.000 1.063 61 N HN 0.523 nan 8.380 nan 0.000 0.472 62 M N 1.614 121.370 119.600 0.259 0.000 2.356 62 M HA 0.106 4.586 4.480 -0.000 0.000 0.262 62 M C 0.282 176.735 176.300 0.255 0.000 1.097 62 M CA -0.031 55.435 55.300 0.277 0.000 0.991 62 M CB -1.177 31.502 32.600 0.132 0.000 1.450 62 M HN 0.500 nan 8.290 nan 0.000 0.495 63 N N 1.264 120.013 118.700 0.081 0.000 3.050 63 N HA 0.190 4.930 4.740 -0.000 0.000 0.289 63 N C -1.414 173.909 175.510 -0.312 0.000 1.209 63 N CA 0.245 53.237 53.050 -0.095 0.000 1.154 63 N CB -0.231 38.160 38.487 -0.159 0.000 1.444 63 N HN -0.052 nan 8.380 nan 0.000 0.529 64 F N -0.857 119.094 119.950 0.001 0.000 2.654 64 F HA 0.370 4.896 4.527 -0.000 0.000 0.334 64 F C 1.566 177.364 175.800 -0.004 0.000 1.078 64 F CA -0.899 57.105 58.000 0.006 0.000 0.986 64 F CB 1.309 40.318 39.000 0.015 0.000 1.362 64 F HN 0.138 nan 8.300 nan 0.000 0.498 65 E N 0.168 120.492 120.200 0.207 0.000 2.106 65 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 65 E C -0.260 176.391 176.600 0.084 0.000 0.984 65 E CA 1.087 57.550 56.400 0.106 0.000 0.806 65 E CB 0.182 29.934 29.700 0.087 0.000 0.750 65 E HN 0.337 nan 8.360 nan 0.000 0.458 66 K N 0.273 120.733 120.400 0.100 0.000 2.318 66 K HA 0.187 4.507 4.320 -0.000 0.000 0.249 66 K C 0.208 176.801 176.600 -0.012 0.000 0.942 66 K CA -0.500 55.808 56.287 0.035 0.000 0.808 66 K CB 2.259 34.785 32.500 0.043 0.000 1.189 66 K HN -0.120 nan 8.250 nan 0.000 0.428 67 L N 1.091 122.243 121.223 -0.118 0.000 2.072 67 L HA 0.139 4.479 4.340 -0.000 0.000 0.205 67 L C 0.570 177.297 176.870 -0.238 0.000 1.079 67 L CA 2.062 56.736 54.840 -0.276 0.000 0.752 67 L CB -0.145 41.576 42.059 -0.564 0.000 0.906 67 L HN 0.945 nan 8.230 nan 0.000 0.436 68 G N -1.159 107.582 108.800 -0.097 0.000 2.368 68 G HA2 0.048 4.008 3.960 -0.000 0.000 0.302 68 G HA3 0.048 4.008 3.960 -0.000 0.000 0.302 68 G C -1.504 173.608 174.900 0.353 0.000 1.329 68 G CA -0.403 44.794 45.100 0.161 0.000 0.935 68 G HN 0.224 nan 8.290 nan 0.000 0.590 69 K N -1.200 119.453 120.400 0.422 0.000 2.174 69 K HA 0.607 4.927 4.320 -0.000 0.000 0.275 69 K C -0.699 175.994 176.600 0.155 0.000 1.015 69 K CA -0.481 56.025 56.287 0.365 0.000 0.933 69 K CB 1.287 34.077 32.500 0.484 0.000 1.025 69 K HN 0.880 nan 8.250 nan 0.000 0.463 70 C N 6.682 125.984 119.300 0.003 0.000 2.381 70 C HA 0.530 4.990 4.460 -0.000 0.000 0.328 70 C C -0.738 174.127 174.990 -0.209 0.000 1.190 70 C CA -0.790 58.018 59.018 -0.349 0.000 1.369 70 C CB -0.579 26.896 27.740 -0.441 0.000 2.029 70 C HN 0.825 nan 8.230 nan 0.000 0.448 71 I N 6.938 127.360 120.570 -0.247 0.000 2.336 71 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 71 I C -0.201 175.866 176.117 -0.083 0.000 0.991 71 I CA -0.212 61.092 61.300 0.005 0.000 1.227 71 I CB 1.229 39.331 38.000 0.170 0.000 1.366 71 I HN 0.530 nan 8.210 nan 0.000 0.466 72 I N 7.533 128.102 120.570 -0.002 0.000 2.382 72 I HA 0.383 4.553 4.170 -0.000 0.000 0.286 72 I C -0.340 175.830 176.117 0.089 0.000 1.002 72 I CA -0.454 60.819 61.300 -0.046 0.000 1.135 72 I CB 1.655 39.596 38.000 -0.098 0.000 1.288 72 I HN 0.401 nan 8.210 nan 0.000 0.448 73 I N 5.895 126.514 120.570 0.081 0.000 2.306 73 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 73 I C -0.122 176.031 176.117 0.061 0.000 1.036 73 I CA -0.277 61.094 61.300 0.118 0.000 1.221 73 I CB 0.861 38.930 38.000 0.114 0.000 1.385 73 I HN 0.502 nan 8.210 nan 0.000 0.472 74 N N 6.082 124.808 118.700 0.043 0.000 2.589 74 N HA 0.209 4.949 4.740 -0.000 0.000 0.232 74 N C -0.965 174.536 175.510 -0.014 0.000 1.015 74 N CA -0.421 52.635 53.050 0.009 0.000 0.931 74 N CB 0.388 38.867 38.487 -0.013 0.000 1.150 74 N HN 0.335 nan 8.380 nan 0.000 0.512 75 N N 2.507 121.201 118.700 -0.010 0.000 2.439 75 N HA 0.118 4.858 4.740 -0.000 0.000 0.249 75 N C 0.524 175.973 175.510 -0.102 0.000 1.003 75 N CA -0.124 52.852 53.050 -0.124 0.000 0.942 75 N CB 1.802 40.228 38.487 -0.100 0.000 1.115 75 N HN 0.595 nan 8.380 nan 0.000 0.505 76 K N 1.690 121.989 120.400 -0.167 0.000 2.306 76 K HA 0.196 4.516 4.320 -0.000 0.000 0.200 76 K C -0.367 176.242 176.600 0.014 0.000 1.083 76 K CA 0.314 56.591 56.287 -0.017 0.000 0.959 76 K CB 0.458 32.946 32.500 -0.020 0.000 0.994 76 K HN 0.347 nan 8.250 nan 0.000 0.492 77 N N 0.641 119.225 118.700 -0.195 0.000 2.400 77 N HA 0.252 4.992 4.740 -0.000 0.000 0.288 77 N C -1.263 174.069 175.510 -0.296 0.000 1.024 77 N CA -0.202 52.803 53.050 -0.075 0.000 0.894 77 N CB 1.242 39.700 38.487 -0.048 0.000 1.173 77 N HN -0.075 nan 8.380 nan 0.000 0.487 78 F N -0.238 119.747 119.950 0.058 0.000 2.579 78 F HA 0.296 4.823 4.527 -0.000 0.000 0.324 78 F C 0.604 176.434 175.800 0.050 0.000 1.058 78 F CA -1.006 57.036 58.000 0.069 0.000 0.944 78 F CB 1.017 40.069 39.000 0.086 0.000 1.245 78 F HN 0.167 nan 8.300 nan 0.000 0.477 79 D N 1.262 121.799 120.400 0.228 0.000 2.424 79 D HA 0.078 4.718 4.640 -0.000 0.000 0.244 79 D C 0.899 177.277 176.300 0.130 0.000 1.134 79 D CA 0.063 54.147 54.000 0.140 0.000 0.881 79 D CB 1.091 41.959 40.800 0.114 0.000 1.191 79 D HN 0.350 nan 8.370 nan 0.000 0.445 80 K N 1.079 121.530 120.400 0.086 0.000 2.160 80 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 80 K C 1.893 178.525 176.600 0.054 0.000 1.047 80 K CA 0.663 56.987 56.287 0.060 0.000 0.930 80 K CB -0.540 31.985 32.500 0.042 0.000 0.720 80 K HN 0.456 nan 8.250 nan 0.000 0.450 81 V N -0.804 119.149 119.914 0.063 0.000 2.490 81 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 81 V C 2.027 178.164 176.094 0.072 0.000 1.061 81 V CA 2.224 64.558 62.300 0.058 0.000 1.064 81 V CB -1.462 30.396 31.823 0.058 0.000 0.670 81 V HN 0.454 nan 8.190 nan 0.000 0.461 82 T N -2.451 112.166 114.554 0.106 0.000 2.951 82 T HA 0.226 4.576 4.350 -0.000 0.000 0.268 82 T C 1.932 176.655 174.700 0.039 0.000 1.073 82 T CA 1.405 63.589 62.100 0.140 0.000 1.134 82 T CB -0.351 68.663 68.868 0.242 0.000 0.884 82 T HN 1.747 nan 8.240 nan 0.000 0.479 83 G N 1.331 110.128 108.800 -0.004 0.000 2.162 83 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 83 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 83 G C 0.062 174.853 174.900 -0.181 0.000 0.976 83 G CA 0.339 45.400 45.100 -0.065 0.000 0.655 83 G HN 0.511 nan 8.290 nan 0.000 0.533 84 M N 1.113 120.547 119.600 -0.277 0.000 2.249 84 M HA 0.559 5.039 4.480 -0.000 0.000 0.351 84 M C 1.143 177.278 176.300 -0.276 0.000 1.180 84 M CA -0.761 54.192 55.300 -0.579 0.000 1.127 84 M CB 0.556 32.466 32.600 -1.150 0.000 1.546 84 M HN 0.265 nan 8.290 nan 0.000 0.461 85 G N 1.632 110.303 108.800 -0.216 0.000 2.580 85 G HA2 0.488 4.448 3.960 -0.000 0.000 0.278 85 G HA3 0.488 4.448 3.960 -0.000 0.000 0.278 85 G C -0.511 174.505 174.900 0.193 0.000 1.212 85 G CA -0.648 44.462 45.100 0.017 0.000 0.939 85 G HN 0.537 nan 8.290 nan 0.000 0.513 86 V N 0.549 120.564 119.914 0.167 0.000 2.655 86 V HA 0.093 4.213 4.120 -0.000 0.000 0.300 86 V C 0.817 176.995 176.094 0.140 0.000 1.044 86 V CA 0.233 62.646 62.300 0.189 0.000 1.095 86 V CB 0.830 32.720 31.823 0.110 0.000 0.952 86 V HN 0.621 nan 8.190 nan 0.000 0.485 87 R N 4.011 124.592 120.500 0.135 0.000 3.235 87 R HA 0.228 4.568 4.340 -0.000 0.000 0.232 87 R C -0.154 176.159 176.300 0.022 0.000 1.475 87 R CA -0.418 55.698 56.100 0.028 0.000 1.405 87 R CB -0.244 30.031 30.300 -0.042 0.000 1.266 87 R HN 0.652 nan 8.270 nan 0.000 0.650 88 N N 0.712 119.425 118.700 0.023 0.000 2.454 88 N HA -0.004 4.736 4.740 -0.000 0.000 0.254 88 N C 1.341 176.853 175.510 0.003 0.000 1.228 88 N CA 1.322 54.380 53.050 0.013 0.000 0.900 88 N CB 1.274 39.769 38.487 0.014 0.000 1.089 88 N HN 0.736 nan 8.380 nan 0.000 0.449 89 G N 0.499 109.299 108.800 -0.000 0.000 2.234 89 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.235 89 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.235 89 G C 1.019 175.915 174.900 -0.007 0.000 0.997 89 G CA 0.602 45.700 45.100 -0.004 0.000 0.623 89 G HN 0.596 nan 8.290 nan 0.000 0.514 90 T N 0.281 114.830 114.554 -0.008 0.000 3.007 90 T HA 0.030 4.380 4.350 -0.000 0.000 0.270 90 T C 1.857 176.548 174.700 -0.014 0.000 1.107 90 T CA 1.965 64.059 62.100 -0.011 0.000 1.118 90 T CB -0.315 68.549 68.868 -0.008 0.000 0.889 90 T HN 0.405 nan 8.240 nan 0.000 0.506 91 D N 0.599 120.989 120.400 -0.016 0.000 2.194 91 D HA 0.025 4.665 4.640 -0.000 0.000 0.204 91 D C 2.213 178.501 176.300 -0.021 0.000 0.964 91 D CA 0.700 54.685 54.000 -0.024 0.000 0.846 91 D CB -0.009 40.774 40.800 -0.027 0.000 0.962 91 D HN 0.398 nan 8.370 nan 0.000 0.490 92 K N 0.600 120.992 120.400 -0.013 0.000 2.057 92 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 92 K C 1.453 178.052 176.600 -0.003 0.000 1.050 92 K CA 0.906 57.189 56.287 -0.007 0.000 0.935 92 K CB 0.121 32.619 32.500 -0.004 0.000 0.715 92 K HN 0.028 nan 8.250 nan 0.000 0.439 93 D N 0.586 120.983 120.400 -0.006 0.000 2.097 93 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 93 D C 1.797 178.092 176.300 -0.008 0.000 0.989 93 D CA 1.338 55.334 54.000 -0.007 0.000 0.827 93 D CB -0.262 40.531 40.800 -0.012 0.000 0.966 93 D HN 0.171 nan 8.370 nan 0.000 0.456 94 A N 0.877 123.688 122.820 -0.014 0.000 1.883 94 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 94 A C 2.133 179.735 177.584 0.031 0.000 1.186 94 A CA 1.942 53.973 52.037 -0.011 0.000 0.624 94 A CB -0.672 18.313 19.000 -0.026 0.000 0.822 94 A HN 0.277 nan 8.150 nan 0.000 0.444 95 E N -0.425 119.783 120.200 0.014 0.000 2.106 95 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 95 E C 2.172 178.831 176.600 0.098 0.000 0.984 95 E CA 0.882 57.304 56.400 0.037 0.000 0.806 95 E CB -0.218 29.476 29.700 -0.011 0.000 0.750 95 E HN 0.561 nan 8.360 nan 0.000 0.458 96 A N 0.927 123.783 122.820 0.059 0.000 1.873 96 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 96 A C 2.166 179.797 177.584 0.079 0.000 1.186 96 A CA 1.014 53.087 52.037 0.059 0.000 0.616 96 A CB -0.620 18.399 19.000 0.031 0.000 0.823 96 A HN 0.270 nan 8.150 nan 0.000 0.442 97 L N -2.127 119.130 121.223 0.057 0.000 2.083 97 L HA -0.146 4.193 4.340 -0.000 0.000 0.209 97 L C 2.454 179.375 176.870 0.085 0.000 1.083 97 L CA 1.486 56.350 54.840 0.040 0.000 0.752 97 L CB -0.535 41.450 42.059 -0.124 0.000 0.899 97 L HN 0.502 nan 8.230 nan 0.000 0.433 98 F N 1.094 121.024 119.950 -0.034 0.000 2.069 98 F HA -0.276 4.250 4.527 -0.000 0.000 0.298 98 F C 2.501 178.324 175.800 0.038 0.000 1.113 98 F CA 1.785 59.774 58.000 -0.019 0.000 1.214 98 F CB -0.083 38.892 39.000 -0.042 0.000 0.978 98 F HN -0.130 nan 8.300 nan 0.000 0.474 99 K N -0.593 119.925 120.400 0.198 0.000 2.057 99 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 99 K C 2.224 178.829 176.600 0.008 0.000 1.050 99 K CA 1.505 57.852 56.287 0.100 0.000 0.935 99 K CB -0.782 31.796 32.500 0.131 0.000 0.715 99 K HN 0.336 nan 8.250 nan 0.000 0.439 100 C N 0.346 119.670 119.300 0.039 0.000 2.413 100 C HA -0.114 4.346 4.460 -0.000 0.000 0.278 100 C C 2.415 177.360 174.990 -0.075 0.000 1.224 100 C CA 0.654 59.664 59.018 -0.012 0.000 1.732 100 C CB -0.913 26.834 27.740 0.013 0.000 2.050 100 C HN 0.359 nan 8.230 nan 0.000 0.463 101 F N 0.947 120.800 119.950 -0.162 0.000 2.269 101 F HA -0.079 4.449 4.527 0.000 0.000 0.301 101 F C 2.480 178.244 175.800 -0.059 0.000 1.082 101 F CA 1.532 59.464 58.000 -0.113 0.000 1.360 101 F CB -0.558 38.265 39.000 -0.294 0.000 1.041 101 F HN 0.109 nan 8.300 nan 0.000 0.512 102 R N 0.240 120.688 120.500 -0.086 0.000 2.075 102 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 102 R C 2.255 178.508 176.300 -0.078 0.000 1.126 102 R CA 1.758 57.761 56.100 -0.162 0.000 0.963 102 R CB -0.797 29.299 30.300 -0.340 0.000 0.858 102 R HN 0.045 nan 8.270 nan 0.000 0.435 103 S N 0.534 116.191 115.700 -0.072 0.000 2.383 103 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 103 S C 1.739 176.290 174.600 -0.082 0.000 1.030 103 S CA 1.383 59.545 58.200 -0.064 0.000 1.002 103 S CB -0.272 62.893 63.200 -0.059 0.000 0.829 103 S HN 0.291 nan 8.310 nan 0.000 0.467 104 L N 0.149 121.311 121.223 -0.101 0.000 2.201 104 L HA 0.034 4.374 4.340 -0.000 0.000 0.212 104 L C 1.946 178.710 176.870 -0.178 0.000 1.105 104 L CA 0.963 55.721 54.840 -0.137 0.000 0.775 104 L CB -0.495 41.475 42.059 -0.150 0.000 0.913 104 L HN 0.578 nan 8.230 nan 0.000 0.440 105 G N -1.786 106.931 108.800 -0.138 0.000 2.227 105 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.168 105 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.168 105 G C 0.051 174.845 174.900 -0.178 0.000 1.006 105 G CA -0.752 44.247 45.100 -0.169 0.000 0.684 105 G HN 0.051 nan 8.290 nan 0.000 0.489 106 F N 2.157 122.065 119.950 -0.070 0.000 2.459 106 F HA 0.404 4.931 4.527 -0.000 0.000 0.346 106 F C 0.519 176.279 175.800 -0.066 0.000 1.128 106 F CA -0.123 57.851 58.000 -0.044 0.000 1.268 106 F CB 0.707 39.706 39.000 -0.001 0.000 1.161 106 F HN -0.072 nan 8.300 nan 0.000 0.583 107 D N 2.678 123.191 120.400 0.188 0.000 2.479 107 D HA 0.166 4.806 4.640 -0.000 0.000 0.218 107 D C -0.367 175.983 176.300 0.083 0.000 1.131 107 D CA 0.060 54.117 54.000 0.097 0.000 0.916 107 D CB 1.289 42.151 40.800 0.103 0.000 1.022 107 D HN 0.231 nan 8.370 nan 0.000 0.515 108 V N 3.010 122.913 119.914 -0.019 0.000 2.617 108 V HA 0.558 4.678 4.120 -0.000 0.000 0.298 108 V C -0.454 175.682 176.094 0.070 0.000 1.048 108 V CA -0.321 61.944 62.300 -0.059 0.000 0.964 108 V CB 1.285 32.941 31.823 -0.279 0.000 1.004 108 V HN 0.338 nan 8.190 nan 0.000 0.466 109 I N 5.565 126.160 120.570 0.042 0.000 2.607 109 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 109 I C -1.007 174.966 176.117 -0.241 0.000 1.129 109 I CA -0.848 60.411 61.300 -0.068 0.000 1.042 109 I CB 2.322 40.240 38.000 -0.136 0.000 1.242 109 I HN 0.352 nan 8.210 nan 0.000 0.421 110 V N 6.005 125.733 119.914 -0.310 0.000 2.398 110 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 110 V C -1.070 174.735 176.094 -0.481 0.000 1.026 110 V CA -0.604 61.527 62.300 -0.283 0.000 0.868 110 V CB 1.271 33.017 31.823 -0.128 0.000 0.982 110 V HN 0.409 nan 8.190 nan 0.000 0.443 111 Y N 3.190 123.491 120.300 0.001 0.000 2.335 111 Y HA 0.497 5.047 4.550 0.000 0.000 0.338 111 Y C 0.556 176.443 175.900 -0.023 0.000 0.977 111 Y CA -0.820 57.278 58.100 -0.005 0.000 1.114 111 Y CB 1.317 39.784 38.460 0.010 0.000 1.182 111 Y HN 0.545 nan 8.280 nan 0.000 0.463 112 N N 3.001 121.751 118.700 0.083 0.000 2.456 112 N HA 0.132 4.872 4.740 -0.000 0.000 0.296 112 N C -1.043 174.462 175.510 -0.008 0.000 1.102 112 N CA -0.500 52.558 53.050 0.014 0.000 0.924 112 N CB 1.133 39.605 38.487 -0.025 0.000 1.186 112 N HN 0.686 nan 8.380 nan 0.000 0.492 113 D N 0.382 120.738 120.400 -0.072 0.000 2.810 113 D HA -0.162 4.478 4.640 -0.000 0.000 0.224 113 D C -0.322 175.928 176.300 -0.082 0.000 1.222 113 D CA 0.739 54.654 54.000 -0.142 0.000 0.698 113 D CB -1.179 39.535 40.800 -0.144 0.000 0.961 113 D HN 0.372 nan 8.370 nan 0.000 0.403 114 C N 1.274 120.546 119.300 -0.046 0.000 2.466 114 C HA 0.477 4.937 4.460 -0.000 0.000 0.379 114 C C 1.481 176.465 174.990 -0.009 0.000 1.251 114 C CA -0.645 58.367 59.018 -0.010 0.000 2.263 114 C CB 1.059 28.808 27.740 0.016 0.000 2.511 114 C HN 0.574 nan 8.230 nan 0.000 0.573 115 S N 1.221 116.922 115.700 0.002 0.000 2.669 115 S HA 0.187 4.657 4.470 -0.000 0.000 0.270 115 S C 0.919 175.537 174.600 0.031 0.000 1.225 115 S CA -0.584 57.629 58.200 0.021 0.000 0.991 115 S CB 0.305 63.514 63.200 0.015 0.000 0.987 115 S HN 0.805 nan 8.310 nan 0.000 0.552 116 C N 0.601 119.926 119.300 0.041 0.000 2.429 116 C HA 0.018 4.478 4.460 -0.000 0.000 0.277 116 C C 3.178 178.185 174.990 0.027 0.000 1.262 116 C CA 1.071 60.112 59.018 0.038 0.000 1.733 116 C CB -2.096 25.661 27.740 0.029 0.000 2.010 116 C HN 0.982 nan 8.230 nan 0.000 0.483 117 A N 0.584 123.414 122.820 0.017 0.000 1.930 117 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 117 A C 2.077 179.659 177.584 -0.003 0.000 1.175 117 A CA 2.191 54.233 52.037 0.009 0.000 0.627 117 A CB -0.473 18.529 19.000 0.005 0.000 0.815 117 A HN 0.513 nan 8.150 nan 0.000 0.443 118 K N -0.047 120.348 120.400 -0.009 0.000 2.057 118 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 118 K C 1.925 178.496 176.600 -0.048 0.000 1.049 118 K CA 1.963 58.230 56.287 -0.033 0.000 0.931 118 K CB -0.464 32.019 32.500 -0.028 0.000 0.714 118 K HN 0.514 nan 8.250 nan 0.000 0.440 119 M N 0.141 119.734 119.600 -0.011 0.000 2.117 119 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 119 M C 2.163 178.481 176.300 0.031 0.000 1.065 119 M CA 1.484 56.790 55.300 0.010 0.000 1.114 119 M CB -0.342 32.291 32.600 0.054 0.000 1.361 119 M HN 0.135 nan 8.290 nan 0.000 0.408 120 Q N 0.294 120.118 119.800 0.040 0.000 2.084 120 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 120 Q C 1.596 177.581 176.000 -0.025 0.000 0.978 120 Q CA 1.767 57.608 55.803 0.065 0.000 0.844 120 Q CB -0.556 28.230 28.738 0.078 0.000 0.898 120 Q HN 0.522 nan 8.270 nan 0.000 0.426 121 D N -0.083 120.287 120.400 -0.049 0.000 2.144 121 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 121 D C 1.822 178.053 176.300 -0.114 0.000 0.978 121 D CA 0.372 54.318 54.000 -0.092 0.000 0.833 121 D CB 0.032 40.791 40.800 -0.069 0.000 0.961 121 D HN 0.027 nan 8.370 nan 0.000 0.470 122 L N 0.232 121.388 121.223 -0.111 0.000 1.994 122 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 122 L C 2.193 179.044 176.870 -0.031 0.000 1.071 122 L CA 1.309 56.062 54.840 -0.146 0.000 0.745 122 L CB -0.687 41.221 42.059 -0.251 0.000 0.892 122 L HN 0.213 nan 8.230 nan 0.000 0.431 123 L N -0.696 120.555 121.223 0.047 0.000 2.093 123 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 123 L C 2.455 179.259 176.870 -0.109 0.000 1.085 123 L CA 1.453 56.415 54.840 0.204 0.000 0.755 123 L CB -1.214 41.091 42.059 0.410 0.000 0.904 123 L HN 0.402 nan 8.230 nan 0.000 0.435 124 K N 0.045 120.209 120.400 -0.394 0.000 2.002 124 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 124 K C 2.135 178.523 176.600 -0.354 0.000 1.048 124 K CA 1.166 57.046 56.287 -0.679 0.000 0.930 124 K CB 0.192 32.310 32.500 -0.637 0.000 0.714 124 K HN 0.049 nan 8.250 nan 0.000 0.438 125 K N 0.303 120.580 120.400 -0.205 0.000 2.103 125 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 125 K C 2.095 178.646 176.600 -0.083 0.000 1.048 125 K CA 1.379 57.593 56.287 -0.122 0.000 0.930 125 K CB -0.429 32.025 32.500 -0.076 0.000 0.716 125 K HN 0.269 nan 8.250 nan 0.000 0.444 126 A N 1.646 124.449 122.820 -0.030 0.000 1.933 126 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 126 A C 2.314 179.908 177.584 0.016 0.000 1.175 126 A CA 2.290 54.374 52.037 0.077 0.000 0.628 126 A CB -0.607 18.545 19.000 0.252 0.000 0.814 126 A HN 0.447 nan 8.150 nan 0.000 0.444 127 S N -0.170 115.342 115.700 -0.313 0.000 2.481 127 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 127 S C 1.247 175.724 174.600 -0.205 0.000 0.996 127 S CA 1.170 59.044 58.200 -0.544 0.000 0.942 127 S CB -0.347 62.185 63.200 -1.114 0.000 0.768 127 S HN 0.684 nan 8.310 nan 0.000 0.520 128 E N 0.880 120.986 120.200 -0.157 0.000 2.479 128 E HA 0.166 4.516 4.350 -0.000 0.000 0.193 128 E C 0.324 176.875 176.600 -0.082 0.000 1.049 128 E CA -0.053 56.284 56.400 -0.106 0.000 0.870 128 E CB 0.205 29.838 29.700 -0.111 0.000 0.944 128 E HN 0.697 nan 8.360 nan 0.000 0.492 129 E N 1.189 121.329 120.200 -0.099 0.000 2.376 129 E HA 0.066 4.416 4.350 -0.000 0.000 0.254 129 E C -0.533 175.897 176.600 -0.283 0.000 1.213 129 E CA -0.255 56.025 56.400 -0.201 0.000 0.945 129 E CB 0.542 30.071 29.700 -0.285 0.000 1.057 129 E HN -0.122 nan 8.360 nan 0.000 0.479 130 D N 0.119 120.351 120.400 -0.280 0.000 2.443 130 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 130 D C -0.246 175.903 176.300 -0.252 0.000 1.097 130 D CA -0.138 53.752 54.000 -0.183 0.000 0.865 130 D CB 0.304 41.057 40.800 -0.078 0.000 1.034 130 D HN 0.383 nan 8.370 nan 0.000 0.511 131 H N 2.686 121.763 119.070 0.012 0.000 2.538 131 H HA 0.066 4.622 4.556 -0.000 0.000 0.286 131 H C 1.160 176.487 175.328 -0.001 0.000 1.035 131 H CA 0.154 56.207 56.048 0.009 0.000 1.169 131 H CB 0.225 29.988 29.762 0.002 0.000 1.417 131 H HN 0.396 nan 8.280 nan 0.000 0.567 132 T N 1.040 115.650 114.554 0.095 0.000 2.721 132 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 132 T C 1.583 176.390 174.700 0.179 0.000 1.038 132 T CA 1.202 63.373 62.100 0.120 0.000 1.145 132 T CB 0.037 68.962 68.868 0.095 0.000 0.858 132 T HN 0.471 nan 8.240 nan 0.000 0.459 133 N N 0.979 119.767 118.700 0.147 0.000 2.251 133 N HA 0.389 5.129 4.740 -0.000 0.000 0.217 133 N C -0.191 175.418 175.510 0.165 0.000 1.124 133 N CA -0.047 53.137 53.050 0.223 0.000 0.843 133 N CB 0.511 39.086 38.487 0.146 0.000 1.024 133 N HN 0.367 nan 8.380 nan 0.000 0.501 134 A N -0.293 122.518 122.820 -0.016 0.000 2.340 134 A HA 0.752 5.072 4.320 -0.000 0.000 0.331 134 A C 0.925 178.145 177.584 -0.606 0.000 1.140 134 A CA -0.446 51.515 52.037 -0.126 0.000 0.801 134 A CB 1.206 20.239 19.000 0.054 0.000 1.234 134 A HN 0.126 nan 8.150 nan 0.000 0.469 135 A N 0.281 122.809 122.820 -0.487 0.000 1.975 135 A HA 0.366 4.686 4.320 -0.000 0.000 0.215 135 A C 1.124 178.500 177.584 -0.347 0.000 1.170 135 A CA 1.593 53.270 52.037 -0.600 0.000 0.656 135 A CB -0.981 17.929 19.000 -0.149 0.000 0.821 135 A HN 2.097 nan 8.150 nan 0.000 0.449 136 C N -5.330 113.868 119.300 -0.170 0.000 3.254 136 C HA 0.805 5.265 4.460 -0.000 0.000 0.374 136 C C -1.241 173.838 174.990 0.147 0.000 1.710 136 C CA -1.249 57.739 59.018 -0.050 0.000 1.149 136 C CB 0.579 28.295 27.740 -0.040 0.000 2.019 136 C HN 0.682 nan 8.230 nan 0.000 0.427 137 F N 0.994 120.922 119.950 -0.037 0.000 2.591 137 F HA 0.806 5.333 4.527 0.000 0.000 0.309 137 F C -0.476 175.205 175.800 -0.198 0.000 1.098 137 F CA 0.116 58.066 58.000 -0.083 0.000 0.937 137 F CB 1.721 40.550 39.000 -0.285 0.000 1.250 137 F HN 1.330 nan 8.300 nan 0.000 0.447 138 A N 3.637 125.688 122.820 -1.281 0.000 2.449 138 A HA 0.751 5.071 4.320 -0.000 0.000 0.302 138 A C -1.776 174.937 177.584 -1.452 0.000 1.048 138 A CA -0.624 50.708 52.037 -1.176 0.000 0.708 138 A CB 1.259 19.686 19.000 -0.955 0.000 1.274 138 A HN 1.136 nan 8.150 nan 0.000 0.410 139 C N 3.378 122.024 119.300 -1.090 0.000 2.481 139 C HA 0.781 5.241 4.460 -0.000 0.000 0.324 139 C C -1.142 173.659 174.990 -0.315 0.000 1.170 139 C CA -0.545 58.055 59.018 -0.697 0.000 1.361 139 C CB -0.559 26.828 27.740 -0.587 0.000 1.977 139 C HN 0.702 nan 8.230 nan 0.000 0.459 140 I N 6.377 126.792 120.570 -0.258 0.000 2.406 140 I HA 0.472 4.641 4.170 -0.000 0.000 0.290 140 I C -0.660 175.433 176.117 -0.041 0.000 0.999 140 I CA -0.450 60.759 61.300 -0.152 0.000 1.124 140 I CB 1.530 39.301 38.000 -0.381 0.000 1.289 140 I HN 0.452 nan 8.210 nan 0.000 0.441 141 L N 7.313 128.560 121.223 0.040 0.000 2.325 141 L HA 0.569 4.909 4.340 -0.000 0.000 0.281 141 L C -0.875 176.031 176.870 0.060 0.000 1.004 141 L CA -0.515 54.367 54.840 0.070 0.000 0.823 141 L CB 1.495 43.623 42.059 0.114 0.000 1.236 141 L HN 0.415 nan 8.230 nan 0.000 0.415 142 L N 3.243 124.497 121.223 0.052 0.000 2.319 142 L HA 0.745 5.085 4.340 -0.000 0.000 0.281 142 L C -0.064 176.853 176.870 0.078 0.000 1.005 142 L CA -0.049 54.816 54.840 0.043 0.000 0.828 142 L CB 1.684 43.751 42.059 0.012 0.000 1.227 142 L HN 0.709 nan 8.230 nan 0.000 0.415 143 S N 0.503 116.252 115.700 0.082 0.000 2.654 143 S HA 0.382 4.852 4.470 -0.000 0.000 0.267 143 S C -1.449 173.166 174.600 0.026 0.000 1.151 143 S CA -0.730 57.559 58.200 0.149 0.000 0.873 143 S CB 1.005 64.384 63.200 0.298 0.000 1.181 143 S HN 0.605 nan 8.310 nan 0.000 0.489 144 H N 0.030 119.140 119.070 0.066 0.000 2.505 144 H HA 0.673 5.229 4.556 -0.000 0.000 0.355 144 H C 0.582 175.989 175.328 0.132 0.000 1.179 144 H CA 0.763 56.721 56.048 -0.149 0.000 1.343 144 H CB 1.147 30.469 29.762 -0.734 0.000 1.501 144 H HN 0.931 nan 8.280 nan 0.000 0.569 145 G N 0.369 109.341 108.800 0.287 0.000 2.550 145 G HA2 0.445 4.405 3.960 -0.000 0.000 0.293 145 G HA3 0.445 4.405 3.960 -0.000 0.000 0.293 145 G C -1.369 173.672 174.900 0.234 0.000 1.402 145 G CA -0.680 44.619 45.100 0.333 0.000 0.784 145 G HN 0.525 nan 8.290 nan 0.000 0.482 146 E N -0.869 119.431 120.200 0.165 0.000 2.458 146 E HA 0.369 4.719 4.350 -0.000 0.000 0.278 146 E C -1.214 175.419 176.600 0.055 0.000 1.004 146 E CA -1.054 55.407 56.400 0.101 0.000 0.823 146 E CB 2.272 32.031 29.700 0.099 0.000 1.396 146 E HN 0.446 nan 8.360 nan 0.000 0.463 147 E N 1.027 121.248 120.200 0.035 0.000 2.729 147 E HA -0.146 4.204 4.350 -0.000 0.000 0.246 147 E C -0.548 176.056 176.600 0.007 0.000 0.984 147 E CA 1.391 57.802 56.400 0.018 0.000 0.951 147 E CB -0.711 28.996 29.700 0.011 0.000 0.914 147 E HN 0.678 nan 8.360 nan 0.000 0.509 148 N N 0.402 119.104 118.700 0.003 0.000 2.955 148 N HA -0.248 4.492 4.740 -0.000 0.000 0.230 148 N C -0.555 174.948 175.510 -0.012 0.000 0.891 148 N CA 0.694 53.738 53.050 -0.010 0.000 1.002 148 N CB -1.084 37.392 38.487 -0.018 0.000 1.063 148 N HN 0.360 nan 8.380 nan 0.000 0.601 149 V N -1.789 118.124 119.914 -0.000 0.000 3.040 149 V HA 0.847 4.967 4.120 -0.000 0.000 0.312 149 V C -0.304 175.810 176.094 0.034 0.000 1.115 149 V CA -0.986 61.308 62.300 -0.010 0.000 0.998 149 V CB 2.700 34.486 31.823 -0.061 0.000 1.042 149 V HN 0.149 nan 8.190 nan 0.000 0.433 150 I N 1.785 122.377 120.570 0.038 0.000 2.608 150 I HA 0.599 4.769 4.170 -0.000 0.000 0.295 150 I C -1.348 174.851 176.117 0.138 0.000 1.049 150 I CA -0.947 60.431 61.300 0.130 0.000 1.063 150 I CB 2.245 40.322 38.000 0.130 0.000 1.248 150 I HN 0.808 nan 8.210 nan 0.000 0.424 151 Y N 4.343 124.736 120.300 0.156 0.000 2.309 151 Y HA 0.513 5.063 4.550 -0.000 0.000 0.327 151 Y C 0.912 176.997 175.900 0.308 0.000 1.172 151 Y CA 0.306 58.541 58.100 0.226 0.000 1.280 151 Y CB 1.496 40.105 38.460 0.247 0.000 1.234 151 Y HN 0.570 nan 8.280 nan 0.000 0.512 152 G N 1.734 110.763 108.800 0.382 0.000 2.552 152 G HA2 0.275 4.235 3.960 -0.000 0.000 0.318 152 G HA3 0.275 4.235 3.960 -0.000 0.000 0.318 152 G C 0.225 175.319 174.900 0.324 0.000 1.240 152 G CA -0.875 44.375 45.100 0.251 0.000 1.002 152 G HN 0.727 nan 8.290 nan 0.000 0.493 153 K N -1.207 119.242 120.400 0.081 0.000 2.283 153 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 153 K C 0.708 177.426 176.600 0.198 0.000 1.048 153 K CA 1.776 58.067 56.287 0.008 0.000 0.948 153 K CB 0.122 32.542 32.500 -0.133 0.000 0.742 153 K HN 0.458 nan 8.250 nan 0.000 0.458 154 D N -0.277 120.224 120.400 0.170 0.000 2.433 154 D HA 0.191 4.831 4.640 -0.000 0.000 0.211 154 D C 0.708 177.096 176.300 0.146 0.000 1.114 154 D CA 0.223 54.309 54.000 0.144 0.000 0.837 154 D CB 0.913 41.761 40.800 0.079 0.000 0.984 154 D HN 0.323 nan 8.370 nan 0.000 0.505 155 G N -0.180 108.728 108.800 0.180 0.000 2.344 155 G HA2 0.369 4.328 3.960 -0.000 0.000 0.282 155 G HA3 0.369 4.328 3.960 -0.000 0.000 0.282 155 G C -1.338 173.484 174.900 -0.131 0.000 1.281 155 G CA -0.275 44.853 45.100 0.047 0.000 0.877 155 G HN 0.507 nan 8.290 nan 0.000 0.494 156 V N -2.478 117.255 119.914 -0.302 0.000 2.850 156 V HA 0.966 5.086 4.120 -0.000 0.000 0.315 156 V C -0.063 175.940 176.094 -0.152 0.000 1.064 156 V CA 0.186 62.262 62.300 -0.374 0.000 0.979 156 V CB 1.643 33.141 31.823 -0.541 0.000 1.039 156 V HN 1.642 nan 8.190 nan 0.000 0.452 157 T N 2.916 117.410 114.554 -0.100 0.000 3.041 157 T HA 0.585 4.935 4.350 -0.000 0.000 0.321 157 T C -3.165 171.516 174.700 -0.032 0.000 1.184 157 T CA -1.205 60.869 62.100 -0.042 0.000 1.050 157 T CB 2.105 70.973 68.868 -0.000 0.000 1.159 157 T HN 0.772 nan 8.240 nan 0.000 0.469 158 P HA 0.277 nan 4.420 nan 0.000 0.267 158 P C 0.929 178.214 177.300 -0.025 0.000 1.205 158 P CA -0.073 63.008 63.100 -0.032 0.000 0.765 158 P CB 0.324 32.001 31.700 -0.038 0.000 0.828 159 I N 2.941 123.494 120.570 -0.028 0.000 2.286 159 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 159 I C 2.294 178.363 176.117 -0.081 0.000 1.115 159 I CA 1.462 62.738 61.300 -0.039 0.000 1.392 159 I CB -0.330 37.644 38.000 -0.043 0.000 1.065 159 I HN 0.466 nan 8.210 nan 0.000 0.418 160 K N 1.009 121.360 120.400 -0.083 0.000 2.103 160 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 160 K C 1.542 178.076 176.600 -0.109 0.000 1.048 160 K CA 1.918 58.143 56.287 -0.103 0.000 0.930 160 K CB -0.063 32.388 32.500 -0.082 0.000 0.716 160 K HN 0.236 nan 8.250 nan 0.000 0.444 161 D N 0.945 121.293 120.400 -0.085 0.000 2.144 161 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 161 D C 2.000 178.247 176.300 -0.089 0.000 0.984 161 D CA 0.932 54.867 54.000 -0.109 0.000 0.834 161 D CB -0.060 40.709 40.800 -0.052 0.000 0.955 161 D HN 0.267 nan 8.370 nan 0.000 0.465 162 L N 0.598 121.835 121.223 0.024 0.000 2.056 162 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 162 L C 2.563 179.583 176.870 0.251 0.000 1.078 162 L CA 1.596 56.546 54.840 0.184 0.000 0.749 162 L CB -0.643 41.513 42.059 0.161 0.000 0.901 162 L HN 0.155 nan 8.230 nan 0.000 0.433 163 T N -3.535 111.017 114.554 -0.003 0.000 3.054 163 T HA 0.099 4.449 4.350 -0.000 0.000 0.259 163 T C 1.888 176.646 174.700 0.096 0.000 1.092 163 T CA 0.556 62.613 62.100 -0.071 0.000 1.121 163 T CB -0.022 68.453 68.868 -0.654 0.000 0.912 163 T HN 0.232 nan 8.240 nan 0.000 0.489 164 A N 1.755 124.537 122.820 -0.063 0.000 2.024 164 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 164 A C 2.147 179.683 177.584 -0.080 0.000 1.164 164 A CA 1.298 53.276 52.037 -0.100 0.000 0.643 164 A CB -1.068 17.815 19.000 -0.195 0.000 0.806 164 A HN 0.681 nan 8.150 nan 0.000 0.451 165 H N -1.735 117.336 119.070 0.002 0.000 2.518 165 H HA -0.106 4.450 4.556 -0.000 0.000 0.292 165 H C 0.691 175.777 175.328 -0.404 0.000 1.068 165 H CA 1.232 57.147 56.048 -0.222 0.000 1.275 165 H CB -0.206 29.338 29.762 -0.362 0.000 1.375 165 H HN 0.647 nan 8.280 nan 0.000 0.563 166 F N 0.353 120.362 119.950 0.099 0.000 2.693 166 F HA 0.196 4.723 4.527 0.000 0.000 0.303 166 F C 1.220 177.038 175.800 0.030 0.000 1.097 166 F CA -0.339 57.688 58.000 0.046 0.000 1.330 166 F CB 0.137 39.198 39.000 0.102 0.000 1.067 166 F HN -0.223 nan 8.300 nan 0.000 0.565 167 R N 0.157 120.730 120.500 0.122 0.000 2.698 167 R HA 0.062 4.402 4.340 -0.000 0.000 0.266 167 R C 1.805 178.140 176.300 0.058 0.000 1.026 167 R CA 0.496 56.641 56.100 0.075 0.000 1.102 167 R CB 0.152 30.467 30.300 0.026 0.000 0.978 167 R HN 0.353 nan 8.270 nan 0.000 0.436 168 G N 1.739 110.574 108.800 0.058 0.000 2.517 168 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.222 168 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.222 168 G C 0.718 175.637 174.900 0.032 0.000 1.109 168 G CA 1.199 46.329 45.100 0.050 0.000 0.746 168 G HN 0.823 nan 8.290 nan 0.000 0.576 169 D N -0.881 119.531 120.400 0.021 0.000 2.340 169 D HA 0.070 4.710 4.640 -0.000 0.000 0.217 169 D C 1.760 178.060 176.300 0.000 0.000 1.081 169 D CA -0.145 53.861 54.000 0.011 0.000 0.842 169 D CB -0.072 40.732 40.800 0.007 0.000 0.934 169 D HN 0.355 nan 8.370 nan 0.000 0.511 170 R N -0.921 119.575 120.500 -0.006 0.000 2.531 170 R HA 0.254 4.594 4.340 -0.000 0.000 0.316 170 R C -0.278 175.990 176.300 -0.052 0.000 0.955 170 R CA -0.097 55.986 56.100 -0.027 0.000 1.120 170 R CB 0.932 31.211 30.300 -0.033 0.000 1.361 170 R HN 0.104 nan 8.270 nan 0.000 0.534 171 C N 1.960 121.243 119.300 -0.029 0.000 3.432 171 C HA 0.272 4.732 4.460 -0.000 0.000 0.242 171 C C 1.073 176.075 174.990 0.021 0.000 1.152 171 C CA -0.715 58.287 59.018 -0.026 0.000 1.242 171 C CB 0.123 27.820 27.740 -0.073 0.000 1.802 171 C HN 0.246 nan 8.230 nan 0.000 0.577 172 K N 0.833 121.249 120.400 0.026 0.000 2.113 172 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 172 K C 1.891 178.525 176.600 0.057 0.000 1.047 172 K CA 2.159 58.470 56.287 0.039 0.000 0.928 172 K CB -0.554 31.966 32.500 0.033 0.000 0.716 172 K HN 0.890 nan 8.250 nan 0.000 0.446 173 T N -1.157 113.443 114.554 0.076 0.000 3.113 173 T HA 0.036 4.386 4.350 -0.000 0.000 0.263 173 T C 1.627 176.379 174.700 0.088 0.000 1.143 173 T CA 0.494 62.657 62.100 0.104 0.000 1.090 173 T CB -0.045 68.910 68.868 0.144 0.000 0.922 173 T HN 0.084 nan 8.240 nan 0.000 0.521 174 L N -0.079 121.171 121.223 0.045 0.000 2.906 174 L HA 0.464 4.804 4.340 -0.000 0.000 0.255 174 L C 0.206 177.092 176.870 0.026 0.000 1.166 174 L CA -0.575 54.259 54.840 -0.010 0.000 0.977 174 L CB 0.443 42.456 42.059 -0.076 0.000 1.313 174 L HN 0.231 nan 8.230 nan 0.000 0.549 175 L N 1.352 122.605 121.223 0.050 0.000 2.499 175 L HA -0.008 4.332 4.340 -0.000 0.000 0.273 175 L C 0.944 177.865 176.870 0.086 0.000 1.195 175 L CA 1.062 55.942 54.840 0.067 0.000 0.882 175 L CB -0.206 41.892 42.059 0.064 0.000 1.133 175 L HN 0.281 nan 8.230 nan 0.000 0.483 176 E N 0.985 121.250 120.200 0.109 0.000 3.628 176 E HA -0.254 4.096 4.350 -0.000 0.000 0.309 176 E C -0.465 176.257 176.600 0.203 0.000 0.839 176 E CA 0.785 57.285 56.400 0.167 0.000 1.123 176 E CB -0.977 28.814 29.700 0.151 0.000 1.568 176 E HN 0.640 nan 8.360 nan 0.000 0.440 177 K N 0.894 121.339 120.400 0.076 0.000 2.259 177 K HA 0.387 4.707 4.320 -0.000 0.000 0.252 177 K C -2.553 173.938 176.600 -0.182 0.000 0.936 177 K CA -2.076 54.167 56.287 -0.073 0.000 0.810 177 K CB 1.808 34.242 32.500 -0.111 0.000 1.143 177 K HN -0.160 nan 8.250 nan 0.000 0.427 178 P HA 0.077 nan 4.420 nan 0.000 0.271 178 P C -1.287 175.932 177.300 -0.136 0.000 1.216 178 P CA -0.204 62.672 63.100 -0.374 0.000 0.771 178 P CB 0.629 31.957 31.700 -0.620 0.000 0.864 179 K N 3.217 123.593 120.400 -0.040 0.000 2.449 179 K HA 0.449 4.769 4.320 -0.000 0.000 0.257 179 K C -0.434 176.134 176.600 -0.054 0.000 0.989 179 K CA -0.402 55.890 56.287 0.008 0.000 0.916 179 K CB 0.969 33.566 32.500 0.162 0.000 1.136 179 K HN 0.408 nan 8.250 nan 0.000 0.439 180 L N 3.952 125.004 121.223 -0.286 0.000 2.295 180 L HA 0.562 4.902 4.340 -0.000 0.000 0.285 180 L C -0.792 175.672 176.870 -0.675 0.000 1.035 180 L CA -0.799 53.832 54.840 -0.348 0.000 0.806 180 L CB 0.507 42.447 42.059 -0.198 0.000 1.214 180 L HN 0.401 nan 8.230 nan 0.000 0.426 181 F N 2.586 122.318 119.950 -0.364 0.000 2.507 181 F HA 0.507 5.034 4.527 0.000 0.000 0.328 181 F C -0.430 175.155 175.800 -0.357 0.000 1.136 181 F CA -0.455 57.393 58.000 -0.253 0.000 0.930 181 F CB 1.414 40.322 39.000 -0.153 0.000 1.166 181 F HN 0.142 nan 8.300 nan 0.000 0.436 182 F N 4.325 124.264 119.950 -0.019 0.000 2.427 182 F HA 0.632 5.159 4.527 -0.000 0.000 0.346 182 F C -0.078 175.722 175.800 -0.000 0.000 1.120 182 F CA -0.960 57.029 58.000 -0.017 0.000 1.033 182 F CB 1.287 40.236 39.000 -0.084 0.000 1.126 182 F HN 0.182 nan 8.300 nan 0.000 0.462 183 I N 3.175 123.842 120.570 0.161 0.000 2.439 183 I HA 0.248 4.418 4.170 -0.000 0.000 0.283 183 I C -0.888 175.283 176.117 0.090 0.000 1.023 183 I CA -0.918 60.449 61.300 0.113 0.000 1.100 183 I CB 1.842 39.894 38.000 0.087 0.000 1.238 183 I HN 0.416 nan 8.210 nan 0.000 0.445 184 Q N 6.416 126.261 119.800 0.075 0.000 2.398 184 Q HA 0.805 5.145 4.340 -0.000 0.000 0.251 184 Q C -1.180 174.850 176.000 0.049 0.000 0.999 184 Q CA -0.302 55.534 55.803 0.054 0.000 0.874 184 Q CB 1.357 30.117 28.738 0.036 0.000 1.215 184 Q HN 0.790 nan 8.270 nan 0.000 0.470 185 A N 2.402 125.252 122.820 0.051 0.000 2.569 185 A HA 0.491 4.811 4.320 -0.000 0.000 0.292 185 A C -0.910 176.709 177.584 0.060 0.000 1.032 185 A CA -0.768 51.305 52.037 0.059 0.000 0.669 185 A CB 0.327 19.382 19.000 0.093 0.000 1.290 185 A HN 0.696 nan 8.150 nan 0.000 0.422 186 C N 0.303 119.644 119.300 0.068 0.000 2.656 186 C HA 0.532 4.992 4.460 -0.000 0.000 0.391 186 C C 1.509 176.536 174.990 0.063 0.000 1.300 186 C CA -0.095 58.958 59.018 0.059 0.000 2.302 186 C CB 0.023 27.797 27.740 0.057 0.000 2.655 186 C HN 0.814 nan 8.230 nan 0.000 0.656 187 R N 0.879 121.406 120.500 0.046 0.000 2.616 187 R HA 0.433 4.773 4.340 -0.000 0.000 0.427 187 R C 0.371 176.690 176.300 0.031 0.000 1.030 187 R CA 0.260 56.384 56.100 0.040 0.000 1.133 187 R CB 0.643 30.961 30.300 0.030 0.000 1.444 187 R HN 1.017 nan 8.270 nan 0.000 0.578 188 G N -0.134 108.685 108.800 0.032 0.000 2.352 188 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.283 188 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.283 188 G C 0.005 174.915 174.900 0.017 0.000 1.308 188 G CA -0.128 44.986 45.100 0.023 0.000 0.892 188 G HN -0.030 nan 8.290 nan 0.000 0.504 189 T N -1.956 112.604 114.554 0.011 0.000 3.084 189 T HA 0.425 4.775 4.350 -0.000 0.000 0.270 189 T C 0.399 175.102 174.700 0.004 0.000 1.008 189 T CA 0.299 62.402 62.100 0.005 0.000 0.900 189 T CB 0.384 69.252 68.868 0.000 0.000 1.084 189 T HN 0.480 nan 8.240 nan 0.000 0.538 190 E N 1.194 121.398 120.200 0.007 0.000 2.383 190 E HA 0.453 4.803 4.350 -0.000 0.000 0.264 190 E C -0.738 175.866 176.600 0.006 0.000 1.050 190 E CA -0.226 56.177 56.400 0.006 0.000 0.896 190 E CB 0.849 30.553 29.700 0.006 0.000 0.982 190 E HN 0.395 nan 8.360 nan 0.000 0.424 191 L N 2.077 123.303 121.223 0.005 0.000 2.334 191 L HA 0.314 4.654 4.340 -0.000 0.000 0.273 191 L C -0.192 176.682 176.870 0.005 0.000 1.013 191 L CA -0.725 54.118 54.840 0.005 0.000 0.816 191 L CB 1.583 43.644 42.059 0.003 0.000 1.278 191 L HN 0.433 nan 8.230 nan 0.000 0.431 192 D N 1.637 122.041 120.400 0.006 0.000 2.392 192 D HA 0.103 4.743 4.640 -0.000 0.000 0.228 192 D C 0.049 176.353 176.300 0.006 0.000 1.074 192 D CA -0.177 53.827 54.000 0.006 0.000 0.838 192 D CB 1.431 42.236 40.800 0.008 0.000 1.067 192 D HN 0.523 nan 8.370 nan 0.000 0.511 193 D N 2.632 123.035 120.400 0.005 0.000 2.269 193 D HA 0.070 4.710 4.640 -0.000 0.000 0.208 193 D C 1.243 177.546 176.300 0.005 0.000 0.963 193 D CA 0.650 54.652 54.000 0.004 0.000 0.864 193 D CB 0.408 41.210 40.800 0.003 0.000 0.936 193 D HN 0.725 nan 8.370 nan 0.000 0.505 194 G N 0.961 109.765 108.800 0.005 0.000 2.828 194 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.463 194 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.463 194 G C -0.862 174.041 174.900 0.005 0.000 1.394 194 G CA -0.237 44.866 45.100 0.005 0.000 0.862 194 G HN 0.260 nan 8.290 nan 0.000 0.540 195 I N -0.571 120.001 120.570 0.005 0.000 3.093 195 I HA 0.649 4.819 4.170 -0.000 0.000 0.308 195 I C -0.069 176.050 176.117 0.004 0.000 1.303 195 I CA 0.990 62.292 61.300 0.004 0.000 0.975 195 I CB 2.006 40.008 38.000 0.004 0.000 1.286 195 I HN 2.394 nan 8.210 nan 0.000 0.459 196 Q N 0.000 119.802 119.800 0.003 0.000 2.315 196 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 196 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 196 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481