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 1k94_1_A DATA FIRST_RESID 53 DATA SEQUENCE SVYTYFSAVA GQDGEVDAEE LQRCLTQSGI NGTYSPFSLE TCRIMIAMLD DATA SEQUENCE RDHTGKMGFN AFKELWAALN AWKENFMTVD QDGSGTVEHH ELRQAIGLMG DATA SEQUENCE YRLSPQTLTT IVKRYSKNGR IFFDDYVACC VKLRALTDFF RKRDHLQQGS DATA SEQUENCE ANFIYDDFLQ GTMAI 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 53 S HA 0.000 nan 4.470 nan 0.000 0.327 53 S C 0.000 174.464 174.600 -0.226 0.000 1.055 53 S CA 0.000 58.082 58.200 -0.197 0.000 1.107 53 S CB 0.000 63.116 63.200 -0.140 0.000 0.593 54 V N 5.380 125.142 119.914 -0.254 0.000 2.594 54 V HA -0.027 4.093 4.120 0.001 0.000 0.253 54 V C 1.460 177.575 176.094 0.035 0.000 1.069 54 V CA 1.891 64.092 62.300 -0.165 0.000 1.082 54 V CB -0.848 30.486 31.823 -0.814 0.000 0.680 54 V HN 0.905 nan 8.190 nan 0.000 0.469 55 Y N -0.038 120.264 120.300 0.002 0.000 2.293 55 Y HA -0.168 4.383 4.550 0.001 0.000 0.291 55 Y C 2.708 178.653 175.900 0.075 0.000 1.137 55 Y CA 1.148 59.337 58.100 0.148 0.000 1.202 55 Y CB -0.370 38.212 38.460 0.203 0.000 0.990 55 Y HN 0.253 nan 8.280 nan 0.000 0.537 56 T N -0.529 114.069 114.554 0.074 0.000 2.777 56 T HA -0.193 4.157 4.350 0.001 0.000 0.266 56 T C 1.376 176.049 174.700 -0.045 0.000 1.040 56 T CA 1.364 63.424 62.100 -0.067 0.000 1.141 56 T CB -0.570 68.149 68.868 -0.248 0.000 0.868 56 T HN 0.396 nan 8.240 nan 0.000 0.444 57 Y N -0.090 120.244 120.300 0.056 0.000 2.242 57 Y HA -0.062 4.489 4.550 0.001 0.000 0.291 57 Y C 2.149 178.053 175.900 0.006 0.000 1.137 57 Y CA 0.648 58.760 58.100 0.020 0.000 1.181 57 Y CB -0.344 38.122 38.460 0.010 0.000 0.989 57 Y HN 0.163 nan 8.280 nan 0.000 0.527 58 F N 0.030 119.996 119.950 0.027 0.000 2.095 58 F HA -0.297 4.230 4.527 0.001 0.000 0.298 58 F C 2.714 178.479 175.800 -0.059 0.000 1.104 58 F CA 1.805 59.730 58.000 -0.126 0.000 1.232 58 F CB -0.611 38.264 39.000 -0.208 0.000 0.987 58 F HN -0.076 nan 8.300 nan 0.000 0.475 59 S N -0.093 115.733 115.700 0.211 0.000 2.382 59 S HA -0.180 4.291 4.470 0.001 0.000 0.228 59 S C 2.207 176.794 174.600 -0.021 0.000 1.027 59 S CA 1.163 59.409 58.200 0.076 0.000 0.991 59 S CB -0.746 62.478 63.200 0.040 0.000 0.823 59 S HN 0.509 nan 8.310 nan 0.000 0.469 60 A N 0.623 123.446 122.820 0.004 0.000 1.969 60 A HA 0.029 4.350 4.320 0.001 0.000 0.218 60 A C 2.183 179.746 177.584 -0.035 0.000 1.169 60 A CA 1.615 53.655 52.037 0.004 0.000 0.635 60 A CB -0.612 18.430 19.000 0.071 0.000 0.810 60 A HN 0.939 nan 8.150 nan 0.000 0.445 61 V N -4.047 115.812 119.914 -0.091 0.000 3.644 61 V HA 0.431 4.551 4.120 0.001 0.000 0.267 61 V C 2.179 178.142 176.094 -0.219 0.000 1.277 61 V CA 0.814 63.033 62.300 -0.135 0.000 1.096 61 V CB -0.690 31.049 31.823 -0.139 0.000 0.828 61 V HN 0.405 nan 8.190 nan 0.000 0.446 62 A N 1.236 123.870 122.820 -0.309 0.000 1.940 62 A HA 0.339 4.659 4.320 0.001 0.000 0.219 62 A C 1.947 179.428 177.584 -0.171 0.000 1.176 62 A CA 1.962 53.794 52.037 -0.342 0.000 0.631 62 A CB -1.215 17.593 19.000 -0.320 0.000 0.814 62 A HN 1.982 nan 8.150 nan 0.000 0.446 63 G N -2.286 106.446 108.800 -0.113 0.000 2.725 63 G HA2 -0.208 3.753 3.960 0.001 0.000 0.220 63 G HA3 -0.208 3.753 3.960 0.001 0.000 0.220 63 G C 0.235 175.104 174.900 -0.050 0.000 1.357 63 G CA 0.143 45.200 45.100 -0.070 0.000 0.866 63 G HN 0.335 nan 8.290 nan 0.000 0.548 64 Q N 0.315 120.094 119.800 -0.035 0.000 2.291 64 Q HA -0.078 4.262 4.340 0.001 0.000 0.206 64 Q C 1.938 177.927 176.000 -0.018 0.000 0.976 64 Q CA 2.146 57.934 55.803 -0.024 0.000 0.875 64 Q CB -0.196 28.531 28.738 -0.018 0.000 0.927 64 Q HN 0.878 nan 8.270 nan 0.000 0.450 65 D N -1.201 119.187 120.400 -0.019 0.000 2.349 65 D HA 0.084 4.724 4.640 0.001 0.000 0.214 65 D C 1.057 177.360 176.300 0.006 0.000 1.063 65 D CA 0.554 54.551 54.000 -0.005 0.000 0.847 65 D CB -0.183 40.615 40.800 -0.002 0.000 0.933 65 D HN 0.216 nan 8.370 nan 0.000 0.513 66 G N 0.205 109.002 108.800 -0.004 0.000 2.187 66 G HA2 -0.308 3.652 3.960 0.001 0.000 0.261 66 G HA3 -0.308 3.652 3.960 0.001 0.000 0.261 66 G C -0.088 174.866 174.900 0.091 0.000 1.000 66 G CA 0.685 45.804 45.100 0.031 0.000 0.718 66 G HN 0.522 nan 8.290 nan 0.000 0.519 67 E N -1.401 118.813 120.200 0.023 0.000 2.369 67 E HA 0.605 4.955 4.350 0.001 0.000 0.270 67 E C -0.174 176.372 176.600 -0.091 0.000 0.909 67 E CA -0.736 55.704 56.400 0.066 0.000 0.775 67 E CB 2.679 32.436 29.700 0.095 0.000 1.270 67 E HN 0.633 nan 8.360 nan 0.000 0.445 68 V N -1.049 118.812 119.914 -0.089 0.000 2.581 68 V HA 0.504 4.624 4.120 0.001 0.000 0.303 68 V C -0.511 175.570 176.094 -0.021 0.000 1.041 68 V CA -0.817 61.394 62.300 -0.149 0.000 0.907 68 V CB 1.382 33.042 31.823 -0.271 0.000 0.994 68 V HN 0.742 nan 8.190 nan 0.000 0.442 69 D N 3.849 124.231 120.400 -0.029 0.000 2.529 69 D HA 0.621 5.261 4.640 0.001 0.000 0.273 69 D C 1.232 177.542 176.300 0.017 0.000 1.197 69 D CA -0.134 53.869 54.000 0.005 0.000 1.070 69 D CB 1.233 42.032 40.800 -0.002 0.000 1.134 69 D HN 0.696 nan 8.370 nan 0.000 0.590 70 A N -0.521 122.315 122.820 0.027 0.000 1.892 70 A HA -0.254 4.067 4.320 0.001 0.000 0.218 70 A C 1.919 179.525 177.584 0.037 0.000 1.188 70 A CA 1.978 54.038 52.037 0.038 0.000 0.631 70 A CB -0.965 18.055 19.000 0.032 0.000 0.822 70 A HN 0.691 nan 8.150 nan 0.000 0.447 71 E N 0.203 120.415 120.200 0.020 0.000 2.077 71 E HA -0.207 4.143 4.350 0.001 0.000 0.193 71 E C 1.865 178.467 176.600 0.004 0.000 0.989 71 E CA 1.656 58.065 56.400 0.016 0.000 0.800 71 E CB -0.237 29.465 29.700 0.004 0.000 0.746 71 E HN 0.764 nan 8.360 nan 0.000 0.452 72 E N 0.260 120.446 120.200 -0.023 0.000 2.072 72 E HA -0.168 4.183 4.350 0.001 0.000 0.191 72 E C 2.168 178.735 176.600 -0.054 0.000 0.985 72 E CA 0.807 57.168 56.400 -0.065 0.000 0.801 72 E CB -0.146 29.480 29.700 -0.124 0.000 0.750 72 E HN 0.118 nan 8.360 nan 0.000 0.452 73 L N 1.487 122.707 121.223 -0.006 0.000 2.046 73 L HA -0.237 4.103 4.340 0.001 0.000 0.208 73 L C 2.381 179.332 176.870 0.136 0.000 1.077 73 L CA 1.856 56.743 54.840 0.078 0.000 0.747 73 L CB -0.484 41.661 42.059 0.143 0.000 0.896 73 L HN 0.095 nan 8.230 nan 0.000 0.432 74 Q N -0.747 119.122 119.800 0.116 0.000 2.084 74 Q HA -0.243 4.097 4.340 0.001 0.000 0.202 74 Q C 2.373 178.443 176.000 0.117 0.000 0.978 74 Q CA 1.756 57.650 55.803 0.152 0.000 0.844 74 Q CB -0.071 28.737 28.738 0.116 0.000 0.898 74 Q HN 0.511 nan 8.270 nan 0.000 0.426 75 R N -0.322 120.209 120.500 0.051 0.000 2.081 75 R HA -0.142 4.199 4.340 0.001 0.000 0.235 75 R C 2.702 178.996 176.300 -0.010 0.000 1.131 75 R CA 1.322 57.426 56.100 0.007 0.000 0.960 75 R CB -0.722 29.566 30.300 -0.020 0.000 0.856 75 R HN 0.435 nan 8.270 nan 0.000 0.436 76 C N 0.945 120.253 119.300 0.015 0.000 2.436 76 C HA -0.053 4.407 4.460 0.001 0.000 0.277 76 C C 2.509 177.567 174.990 0.114 0.000 1.241 76 C CA 0.722 59.761 59.018 0.035 0.000 1.721 76 C CB -0.994 26.752 27.740 0.010 0.000 2.043 76 C HN 0.441 nan 8.230 nan 0.000 0.472 77 L N 0.647 122.023 121.223 0.255 0.000 2.083 77 L HA -0.107 4.233 4.340 0.001 0.000 0.209 77 L C 2.778 179.806 176.870 0.263 0.000 1.083 77 L CA 2.075 57.157 54.840 0.403 0.000 0.752 77 L CB -1.067 41.353 42.059 0.602 0.000 0.899 77 L HN 0.415 nan 8.230 nan 0.000 0.433 78 T N -1.161 113.478 114.554 0.142 0.000 2.821 78 T HA -0.199 4.152 4.350 0.001 0.000 0.267 78 T C 1.874 176.536 174.700 -0.063 0.000 1.046 78 T CA 1.123 63.249 62.100 0.042 0.000 1.139 78 T CB -0.113 68.767 68.868 0.020 0.000 0.871 78 T HN 0.370 nan 8.240 nan 0.000 0.454 79 Q N 0.961 120.640 119.800 -0.201 0.000 2.297 79 Q HA -0.025 4.315 4.340 0.001 0.000 0.204 79 Q C 2.607 178.324 176.000 -0.470 0.000 0.962 79 Q CA 1.234 56.719 55.803 -0.530 0.000 0.879 79 Q CB -0.102 27.992 28.738 -1.073 0.000 0.947 79 Q HN 0.632 nan 8.270 nan 0.000 0.462 80 S N -0.882 114.743 115.700 -0.125 0.000 2.423 80 S HA -0.011 4.459 4.470 0.001 0.000 0.231 80 S C 1.676 176.400 174.600 0.207 0.000 1.014 80 S CA 0.756 59.051 58.200 0.160 0.000 0.965 80 S CB -0.163 63.208 63.200 0.286 0.000 0.785 80 S HN 0.518 nan 8.310 nan 0.000 0.495 81 G N 0.792 109.669 108.800 0.128 0.000 2.159 81 G HA2 -0.284 3.676 3.960 0.001 0.000 0.256 81 G HA3 -0.284 3.676 3.960 0.001 0.000 0.256 81 G C 0.505 175.475 174.900 0.116 0.000 0.977 81 G CA 0.341 45.494 45.100 0.089 0.000 0.652 81 G HN 0.654 nan 8.290 nan 0.000 0.531 82 I N 2.330 123.052 120.570 0.253 0.000 2.423 82 I HA -0.129 4.041 4.170 0.001 0.000 0.254 82 I C 2.194 178.360 176.117 0.082 0.000 1.151 82 I CA 2.258 63.701 61.300 0.239 0.000 1.421 82 I CB -0.206 38.050 38.000 0.427 0.000 1.079 82 I HN 0.530 nan 8.210 nan 0.000 0.431 83 N N 0.059 118.758 118.700 -0.002 0.000 2.461 83 N HA 0.030 4.771 4.740 0.001 0.000 0.188 83 N C 1.443 176.764 175.510 -0.316 0.000 1.134 83 N CA 0.830 53.781 53.050 -0.165 0.000 0.878 83 N CB -0.526 37.842 38.487 -0.200 0.000 0.972 83 N HN 0.440 nan 8.380 nan 0.000 0.456 84 G N 1.828 110.477 108.800 -0.251 0.000 2.660 84 G HA2 -0.462 3.498 3.960 0.001 0.000 0.321 84 G HA3 -0.462 3.498 3.960 0.001 0.000 0.321 84 G C 0.836 175.555 174.900 -0.302 0.000 1.246 84 G CA 2.137 47.047 45.100 -0.317 0.000 1.000 84 G HN 0.538 nan 8.290 nan 0.000 0.550 85 T N -1.699 112.598 114.554 -0.429 0.000 3.129 85 T HA 0.392 4.742 4.350 0.001 0.000 0.251 85 T C 1.066 175.683 174.700 -0.139 0.000 1.117 85 T CA 0.733 62.684 62.100 -0.249 0.000 1.034 85 T CB -0.150 68.594 68.868 -0.206 0.000 0.968 85 T HN 0.545 nan 8.240 nan 0.000 0.526 86 Y N 1.800 122.007 120.300 -0.156 0.000 2.299 86 Y HA 0.415 4.965 4.550 -0.000 0.000 0.335 86 Y C 1.171 177.015 175.900 -0.093 0.000 1.287 86 Y CA -1.407 56.615 58.100 -0.130 0.000 1.424 86 Y CB 0.561 38.835 38.460 -0.311 0.000 1.326 86 Y HN 0.008 nan 8.280 nan 0.000 0.567 87 S N 2.316 118.101 115.700 0.142 0.000 2.579 87 S HA 0.127 4.597 4.470 0.001 0.000 0.275 87 S C -2.222 172.371 174.600 -0.011 0.000 1.345 87 S CA -1.141 57.085 58.200 0.044 0.000 1.031 87 S CB 0.371 63.585 63.200 0.022 0.000 0.892 87 S HN 0.328 nan 8.310 nan 0.000 0.529 88 P HA 0.140 nan 4.420 nan 0.000 0.271 88 P C -0.484 176.783 177.300 -0.055 0.000 1.233 88 P CA -0.227 62.821 63.100 -0.086 0.000 0.789 88 P CB 0.269 31.966 31.700 -0.005 0.000 0.951 89 F N -0.343 119.691 119.950 0.140 0.000 2.459 89 F HA 0.146 4.674 4.527 0.001 0.000 0.346 89 F C 1.556 177.399 175.800 0.071 0.000 1.128 89 F CA 0.093 58.157 58.000 0.106 0.000 1.268 89 F CB -0.195 38.873 39.000 0.113 0.000 1.161 89 F HN 0.204 nan 8.300 nan 0.000 0.583 90 S N 2.501 118.360 115.700 0.266 0.000 2.624 90 S HA 0.210 4.681 4.470 0.001 0.000 0.263 90 S C 0.899 175.576 174.600 0.128 0.000 1.287 90 S CA -0.806 57.481 58.200 0.147 0.000 0.990 90 S CB 0.869 64.131 63.200 0.103 0.000 0.950 90 S HN 0.647 nan 8.310 nan 0.000 0.561 91 L N 0.642 121.914 121.223 0.082 0.000 2.083 91 L HA 0.017 4.357 4.340 0.001 0.000 0.209 91 L C 2.523 179.422 176.870 0.049 0.000 1.083 91 L CA 2.172 57.050 54.840 0.063 0.000 0.752 91 L CB -1.116 40.968 42.059 0.041 0.000 0.899 91 L HN 0.971 nan 8.230 nan 0.000 0.433 92 E N -1.046 119.179 120.200 0.042 0.000 2.077 92 E HA -0.177 4.173 4.350 0.001 0.000 0.193 92 E C 1.995 178.607 176.600 0.021 0.000 0.989 92 E CA 1.989 58.405 56.400 0.026 0.000 0.800 92 E CB -0.389 29.323 29.700 0.020 0.000 0.746 92 E HN 0.477 nan 8.360 nan 0.000 0.452 93 T N -0.527 114.047 114.554 0.034 0.000 2.821 93 T HA -0.136 4.214 4.350 0.001 0.000 0.267 93 T C 1.966 176.637 174.700 -0.049 0.000 1.046 93 T CA 1.273 63.366 62.100 -0.012 0.000 1.139 93 T CB -0.528 68.346 68.868 0.009 0.000 0.871 93 T HN 0.290 nan 8.240 nan 0.000 0.454 94 C N 1.032 120.334 119.300 0.002 0.000 2.435 94 C HA 0.076 4.537 4.460 0.001 0.000 0.279 94 C C 2.836 177.840 174.990 0.023 0.000 1.321 94 C CA 0.156 59.182 59.018 0.013 0.000 1.752 94 C CB -0.916 26.868 27.740 0.073 0.000 1.959 94 C HN 0.519 nan 8.230 nan 0.000 0.500 95 R N 0.886 121.398 120.500 0.021 0.000 2.081 95 R HA -0.081 4.259 4.340 0.001 0.000 0.235 95 R C 2.146 178.452 176.300 0.010 0.000 1.131 95 R CA 1.476 57.587 56.100 0.018 0.000 0.960 95 R CB -0.404 29.904 30.300 0.012 0.000 0.856 95 R HN 0.572 nan 8.270 nan 0.000 0.436 96 I N 0.397 120.965 120.570 -0.004 0.000 2.439 96 I HA -0.244 3.926 4.170 0.001 0.000 0.251 96 I C 2.001 178.116 176.117 -0.003 0.000 1.139 96 I CA 0.991 62.284 61.300 -0.012 0.000 1.438 96 I CB 0.096 38.079 38.000 -0.028 0.000 1.085 96 I HN 0.319 nan 8.210 nan 0.000 0.427 97 M N 0.350 119.946 119.600 -0.007 0.000 2.108 97 M HA -0.247 4.233 4.480 0.001 0.000 0.261 97 M C 2.194 178.527 176.300 0.054 0.000 1.066 97 M CA 2.012 57.325 55.300 0.021 0.000 1.107 97 M CB -0.360 32.243 32.600 0.006 0.000 1.356 97 M HN 0.245 nan 8.290 nan 0.000 0.406 98 I N -0.081 120.523 120.570 0.057 0.000 2.226 98 I HA -0.241 3.930 4.170 0.001 0.000 0.245 98 I C 2.681 178.829 176.117 0.051 0.000 1.100 98 I CA 1.159 62.500 61.300 0.069 0.000 1.374 98 I CB -0.608 37.431 38.000 0.067 0.000 1.057 98 I HN 0.257 nan 8.210 nan 0.000 0.413 99 A N 0.533 123.374 122.820 0.036 0.000 1.978 99 A HA -0.266 4.055 4.320 0.001 0.000 0.220 99 A C 2.407 180.012 177.584 0.035 0.000 1.170 99 A CA 1.730 53.785 52.037 0.029 0.000 0.636 99 A CB -0.674 18.331 19.000 0.008 0.000 0.810 99 A HN 0.477 nan 8.150 nan 0.000 0.448 100 M N -1.064 118.560 119.600 0.041 0.000 2.213 100 M HA -0.043 4.437 4.480 0.001 0.000 0.263 100 M C 0.826 177.161 176.300 0.057 0.000 1.062 100 M CA 1.620 56.954 55.300 0.057 0.000 1.105 100 M CB -0.058 32.589 32.600 0.078 0.000 1.385 100 M HN 0.368 nan 8.290 nan 0.000 0.417 101 L N -1.079 120.173 121.223 0.048 0.000 2.959 101 L HA 0.193 4.533 4.340 0.001 0.000 0.259 101 L C 0.151 177.029 176.870 0.013 0.000 1.185 101 L CA -0.440 54.420 54.840 0.034 0.000 0.998 101 L CB 0.177 42.257 42.059 0.036 0.000 1.337 101 L HN -0.023 nan 8.230 nan 0.000 0.555 102 D N 1.252 121.658 120.400 0.010 0.000 2.767 102 D HA 0.026 4.667 4.640 0.001 0.000 0.231 102 D C 1.468 177.681 176.300 -0.146 0.000 1.105 102 D CA 0.164 54.149 54.000 -0.024 0.000 1.024 102 D CB 0.320 41.132 40.800 0.020 0.000 1.123 102 D HN 0.152 nan 8.370 nan 0.000 0.470 103 R N 0.195 120.602 120.500 -0.155 0.000 2.105 103 R HA -0.108 4.232 4.340 0.001 0.000 0.239 103 R C 0.695 176.666 176.300 -0.549 0.000 1.135 103 R CA 1.111 57.057 56.100 -0.256 0.000 0.967 103 R CB 0.141 30.373 30.300 -0.113 0.000 0.861 103 R HN 0.269 nan 8.270 nan 0.000 0.442 104 D N -0.416 119.762 120.400 -0.370 0.000 2.340 104 D HA -0.005 4.636 4.640 0.001 0.000 0.220 104 D C -0.326 175.823 176.300 -0.251 0.000 1.039 104 D CA 0.306 54.127 54.000 -0.299 0.000 0.866 104 D CB 0.071 40.813 40.800 -0.096 0.000 0.913 104 D HN 0.263 nan 8.370 nan 0.000 0.523 105 H N 0.036 119.113 119.070 0.012 0.000 2.677 105 H HA -0.128 4.428 4.556 0.000 0.000 0.321 105 H C 1.072 176.403 175.328 0.005 0.000 1.171 105 H CA 1.181 57.231 56.048 0.002 0.000 1.139 105 H CB -2.532 27.226 29.762 -0.007 0.000 1.515 105 H HN 0.284 nan 8.280 nan 0.000 0.423 106 T N -4.528 110.063 114.554 0.062 0.000 3.010 106 T HA 0.394 4.745 4.350 0.001 0.000 0.257 106 T C 1.783 176.508 174.700 0.042 0.000 1.020 106 T CA 0.774 62.903 62.100 0.048 0.000 0.938 106 T CB 0.852 69.739 68.868 0.031 0.000 1.049 106 T HN 0.994 nan 8.240 nan 0.000 0.522 107 G N 1.460 110.287 108.800 0.045 0.000 2.148 107 G HA2 -0.227 3.733 3.960 0.001 0.000 0.254 107 G HA3 -0.227 3.733 3.960 0.001 0.000 0.254 107 G C -0.114 174.809 174.900 0.039 0.000 0.981 107 G CA 0.432 45.555 45.100 0.038 0.000 0.670 107 G HN 0.703 nan 8.290 nan 0.000 0.528 108 K N -0.948 119.479 120.400 0.045 0.000 2.444 108 K HA 0.757 5.078 4.320 0.001 0.000 0.252 108 K C -0.507 176.143 176.600 0.083 0.000 0.993 108 K CA -0.979 55.341 56.287 0.056 0.000 0.847 108 K CB 2.039 34.567 32.500 0.046 0.000 1.340 108 K HN 0.134 nan 8.250 nan 0.000 0.446 109 M N 1.155 120.832 119.600 0.128 0.000 2.259 109 M HA 0.381 4.861 4.480 0.001 0.000 0.304 109 M C -0.452 176.013 176.300 0.275 0.000 1.019 109 M CA -0.418 54.994 55.300 0.187 0.000 0.922 109 M CB 1.643 34.389 32.600 0.244 0.000 1.600 109 M HN 0.794 nan 8.290 nan 0.000 0.433 110 G N 1.954 110.884 108.800 0.216 0.000 2.562 110 G HA2 0.215 4.176 3.960 0.001 0.000 0.275 110 G HA3 0.215 4.176 3.960 0.001 0.000 0.275 110 G C -0.038 174.993 174.900 0.218 0.000 1.196 110 G CA -0.493 44.752 45.100 0.243 0.000 0.908 110 G HN 0.876 nan 8.290 nan 0.000 0.524 111 F N 0.797 120.719 119.950 -0.047 0.000 2.126 111 F HA -0.165 4.362 4.527 0.000 0.000 0.299 111 F C 2.393 178.055 175.800 -0.230 0.000 1.096 111 F CA 1.915 59.653 58.000 -0.436 0.000 1.255 111 F CB 0.060 38.781 39.000 -0.466 0.000 0.997 111 F HN 0.351 nan 8.300 nan 0.000 0.479 112 N N 0.597 119.240 118.700 -0.096 0.000 2.166 112 N HA -0.133 4.608 4.740 0.001 0.000 0.186 112 N C 1.988 177.401 175.510 -0.161 0.000 1.019 112 N CA 1.411 54.367 53.050 -0.157 0.000 0.856 112 N CB -0.820 37.649 38.487 -0.031 0.000 0.993 112 N HN 0.412 nan 8.380 nan 0.000 0.426 113 A N 0.255 123.035 122.820 -0.067 0.000 1.930 113 A HA -0.086 4.234 4.320 0.001 0.000 0.217 113 A C 2.054 179.611 177.584 -0.045 0.000 1.175 113 A CA 0.725 52.744 52.037 -0.029 0.000 0.627 113 A CB -0.861 18.163 19.000 0.040 0.000 0.815 113 A HN 0.291 nan 8.150 nan 0.000 0.443 114 F N 0.796 120.624 119.950 -0.202 0.000 2.216 114 F HA -0.108 4.419 4.527 0.000 0.000 0.300 114 F C 2.009 177.683 175.800 -0.209 0.000 1.085 114 F CA 1.885 59.775 58.000 -0.184 0.000 1.326 114 F CB -0.109 38.694 39.000 -0.329 0.000 1.027 114 F HN 0.124 nan 8.300 nan 0.000 0.497 115 K N -0.152 119.982 120.400 -0.445 0.000 2.097 115 K HA -0.221 4.100 4.320 0.001 0.000 0.206 115 K C 1.994 178.470 176.600 -0.207 0.000 1.049 115 K CA 1.552 57.630 56.287 -0.348 0.000 0.933 115 K CB -0.229 32.039 32.500 -0.386 0.000 0.717 115 K HN 0.209 nan 8.250 nan 0.000 0.442 116 E N 1.217 121.296 120.200 -0.203 0.000 2.072 116 E HA -0.166 4.184 4.350 0.001 0.000 0.191 116 E C 1.793 178.265 176.600 -0.215 0.000 0.985 116 E CA 0.730 57.030 56.400 -0.166 0.000 0.801 116 E CB -0.132 29.496 29.700 -0.120 0.000 0.750 116 E HN 0.131 nan 8.360 nan 0.000 0.452 117 L N 0.261 121.346 121.223 -0.231 0.000 2.017 117 L HA -0.100 4.241 4.340 0.001 0.000 0.208 117 L C 2.187 178.891 176.870 -0.277 0.000 1.073 117 L CA 2.044 56.742 54.840 -0.237 0.000 0.745 117 L CB -0.831 41.130 42.059 -0.163 0.000 0.894 117 L HN 0.431 nan 8.230 nan 0.000 0.432 118 W N 0.278 121.219 121.300 -0.599 0.000 2.338 118 W HA -0.284 4.376 4.660 -0.000 0.000 0.304 118 W C 2.186 178.528 176.519 -0.294 0.000 1.212 118 W CA 1.816 58.882 57.345 -0.465 0.000 1.264 118 W CB -0.132 29.014 29.460 -0.524 0.000 1.142 118 W HN 0.396 nan 8.180 nan 0.000 0.512 119 A N 0.893 123.568 122.820 -0.241 0.000 1.877 119 A HA -0.121 4.199 4.320 0.001 0.000 0.216 119 A C 2.115 179.424 177.584 -0.458 0.000 1.186 119 A CA 2.662 54.513 52.037 -0.309 0.000 0.620 119 A CB -1.364 17.520 19.000 -0.193 0.000 0.822 119 A HN 0.329 nan 8.150 nan 0.000 0.443 120 A N -0.291 122.190 122.820 -0.565 0.000 1.902 120 A HA -0.036 4.284 4.320 0.001 0.000 0.217 120 A C 2.176 179.075 177.584 -1.141 0.000 1.181 120 A CA 1.482 52.912 52.037 -1.012 0.000 0.623 120 A CB -0.637 17.641 19.000 -1.203 0.000 0.818 120 A HN 0.473 nan 8.150 nan 0.000 0.443 121 L N -0.655 120.177 121.223 -0.652 0.000 2.083 121 L HA -0.235 4.106 4.340 0.001 0.000 0.209 121 L C 2.293 179.064 176.870 -0.166 0.000 1.083 121 L CA 1.735 56.449 54.840 -0.210 0.000 0.752 121 L CB -0.643 41.367 42.059 -0.083 0.000 0.899 121 L HN 0.424 nan 8.230 nan 0.000 0.433 122 N N -0.164 118.285 118.700 -0.419 0.000 2.188 122 N HA -0.108 4.633 4.740 0.001 0.000 0.184 122 N C 1.870 177.294 175.510 -0.143 0.000 1.018 122 N CA 1.217 54.072 53.050 -0.325 0.000 0.858 122 N CB -0.175 38.013 38.487 -0.499 0.000 0.989 122 N HN 0.293 nan 8.380 nan 0.000 0.426 123 A N 0.221 122.906 122.820 -0.225 0.000 1.898 123 A HA -0.108 4.212 4.320 0.001 0.000 0.216 123 A C 1.496 179.140 177.584 0.100 0.000 1.181 123 A CA 0.919 52.882 52.037 -0.123 0.000 0.620 123 A CB -0.757 18.090 19.000 -0.254 0.000 0.819 123 A HN 0.363 nan 8.150 nan 0.000 0.442 124 W N 0.342 121.687 121.300 0.075 0.000 2.388 124 W HA -0.048 4.612 4.660 0.000 0.000 0.294 124 W C 2.223 178.990 176.519 0.414 0.000 1.212 124 W CA 1.145 58.609 57.345 0.198 0.000 1.271 124 W CB -0.718 28.776 29.460 0.057 0.000 1.126 124 W HN 0.435 nan 8.180 nan 0.000 0.535 125 K N 0.916 121.655 120.400 0.564 0.000 2.057 125 K HA -0.215 4.105 4.320 0.001 0.000 0.206 125 K C 1.974 178.815 176.600 0.401 0.000 1.050 125 K CA 1.782 58.414 56.287 0.575 0.000 0.935 125 K CB -0.287 32.444 32.500 0.386 0.000 0.715 125 K HN 0.041 nan 8.250 nan 0.000 0.439 126 E N 0.301 120.652 120.200 0.252 0.000 2.077 126 E HA -0.211 4.140 4.350 0.001 0.000 0.193 126 E C 1.631 178.351 176.600 0.201 0.000 0.989 126 E CA 1.295 57.798 56.400 0.173 0.000 0.800 126 E CB 0.056 29.811 29.700 0.093 0.000 0.746 126 E HN 0.307 nan 8.360 nan 0.000 0.452 127 N N 0.190 119.049 118.700 0.266 0.000 2.104 127 N HA -0.182 4.558 4.740 0.001 0.000 0.190 127 N C 1.554 177.179 175.510 0.192 0.000 1.024 127 N CA 1.021 54.217 53.050 0.244 0.000 0.853 127 N CB -0.579 38.118 38.487 0.350 0.000 1.008 127 N HN 0.211 nan 8.380 nan 0.000 0.424 128 F N 1.498 121.498 119.950 0.083 0.000 2.069 128 F HA -0.103 4.424 4.527 0.001 0.000 0.298 128 F C 2.274 178.018 175.800 -0.093 0.000 1.113 128 F CA 1.418 59.298 58.000 -0.201 0.000 1.214 128 F CB -0.186 38.716 39.000 -0.163 0.000 0.978 128 F HN -0.046 nan 8.300 nan 0.000 0.474 129 M N -0.861 118.864 119.600 0.209 0.000 2.229 129 M HA -0.180 4.300 4.480 0.001 0.000 0.264 129 M C 1.935 178.227 176.300 -0.014 0.000 1.063 129 M CA 1.840 57.200 55.300 0.100 0.000 1.114 129 M CB -0.742 31.949 32.600 0.151 0.000 1.387 129 M HN 0.094 nan 8.290 nan 0.000 0.420 130 T N 0.709 115.264 114.554 0.002 0.000 2.737 130 T HA -0.089 4.261 4.350 0.001 0.000 0.265 130 T C 1.831 176.486 174.700 -0.075 0.000 1.038 130 T CA 1.785 63.874 62.100 -0.018 0.000 1.144 130 T CB -0.332 68.545 68.868 0.015 0.000 0.866 130 T HN 0.442 nan 8.240 nan 0.000 0.434 131 V N 0.136 119.969 119.914 -0.135 0.000 2.951 131 V HA 0.121 4.241 4.120 0.001 0.000 0.255 131 V C 1.068 176.986 176.094 -0.294 0.000 1.088 131 V CA 0.945 63.126 62.300 -0.199 0.000 1.109 131 V CB -0.543 31.149 31.823 -0.219 0.000 0.724 131 V HN 0.180 nan 8.190 nan 0.000 0.471 132 D N 0.842 121.017 120.400 -0.375 0.000 2.671 132 D HA 0.106 4.747 4.640 0.001 0.000 0.228 132 D C 1.404 177.587 176.300 -0.194 0.000 1.102 132 D CA 0.222 53.988 54.000 -0.390 0.000 1.044 132 D CB 0.441 40.927 40.800 -0.524 0.000 1.113 132 D HN 0.527 nan 8.370 nan 0.000 0.480 133 Q N 0.411 120.127 119.800 -0.138 0.000 2.181 133 Q HA -0.137 4.203 4.340 0.001 0.000 0.205 133 Q C 1.161 177.141 176.000 -0.034 0.000 0.980 133 Q CA 1.534 57.303 55.803 -0.056 0.000 0.862 133 Q CB 0.080 28.816 28.738 -0.004 0.000 0.905 133 Q HN 0.474 nan 8.270 nan 0.000 0.429 134 D N -1.542 118.835 120.400 -0.039 0.000 2.340 134 D HA 0.107 4.748 4.640 0.001 0.000 0.217 134 D C 0.758 177.043 176.300 -0.025 0.000 1.081 134 D CA 0.458 54.446 54.000 -0.020 0.000 0.842 134 D CB -0.319 40.479 40.800 -0.005 0.000 0.934 134 D HN 0.193 nan 8.370 nan 0.000 0.511 135 G N 1.099 109.874 108.800 -0.043 0.000 2.341 135 G HA2 -0.358 3.602 3.960 0.001 0.000 0.292 135 G HA3 -0.358 3.602 3.960 0.001 0.000 0.292 135 G C 1.007 175.911 174.900 0.006 0.000 1.021 135 G CA 0.950 46.042 45.100 -0.013 0.000 0.905 135 G HN 0.628 nan 8.290 nan 0.000 0.508 136 S N -1.271 114.411 115.700 -0.031 0.000 2.522 136 S HA 0.353 4.823 4.470 0.001 0.000 0.227 136 S C 2.261 176.874 174.600 0.021 0.000 0.986 136 S CA 1.157 59.348 58.200 -0.015 0.000 0.929 136 S CB 0.085 63.249 63.200 -0.059 0.000 0.769 136 S HN 2.319 nan 8.310 nan 0.000 0.529 137 G N 1.083 109.910 108.800 0.046 0.000 2.148 137 G HA2 -0.231 3.729 3.960 0.001 0.000 0.254 137 G HA3 -0.231 3.729 3.960 0.001 0.000 0.254 137 G C 0.180 175.127 174.900 0.078 0.000 0.981 137 G CA 0.588 45.789 45.100 0.169 0.000 0.670 137 G HN 1.425 nan 8.290 nan 0.000 0.528 138 T N -3.538 110.951 114.554 -0.109 0.000 2.903 138 T HA 0.675 5.025 4.350 0.001 0.000 0.299 138 T C -0.607 173.897 174.700 -0.325 0.000 1.093 138 T CA -0.193 61.778 62.100 -0.216 0.000 1.002 138 T CB 2.668 71.275 68.868 -0.437 0.000 1.127 138 T HN 1.402 nan 8.240 nan 0.000 0.488 139 V N 1.806 121.555 119.914 -0.276 0.000 2.347 139 V HA 0.572 4.692 4.120 0.001 0.000 0.280 139 V C -0.638 175.338 176.094 -0.197 0.000 1.021 139 V CA -0.349 61.747 62.300 -0.341 0.000 0.847 139 V CB 0.750 32.365 31.823 -0.347 0.000 0.990 139 V HN 0.989 nan 8.190 nan 0.000 0.444 140 E N 3.504 123.582 120.200 -0.204 0.000 2.312 140 E HA 0.298 4.648 4.350 0.001 0.000 0.259 140 E C 1.130 177.705 176.600 -0.042 0.000 1.122 140 E CA -0.214 56.143 56.400 -0.070 0.000 0.922 140 E CB 0.324 30.040 29.700 0.025 0.000 1.109 140 E HN 0.740 nan 8.360 nan 0.000 0.442 141 H N 1.673 120.743 119.070 -0.000 0.000 2.292 141 H HA -0.249 4.307 4.556 0.000 0.000 0.292 141 H C 1.800 177.141 175.328 0.021 0.000 1.100 141 H CA 2.637 58.700 56.048 0.024 0.000 1.238 141 H CB 0.039 29.835 29.762 0.058 0.000 1.355 141 H HN 0.727 nan 8.280 nan 0.000 0.484 142 H N 0.076 119.229 119.070 0.138 0.000 2.457 142 H HA -0.015 4.542 4.556 0.000 0.000 0.294 142 H C 1.741 177.046 175.328 -0.039 0.000 1.064 142 H CA 1.191 57.277 56.048 0.062 0.000 1.330 142 H CB -0.322 29.489 29.762 0.080 0.000 1.395 142 H HN 0.533 nan 8.280 nan 0.000 0.541 143 E N 0.548 120.323 120.200 -0.708 0.000 2.072 143 E HA -0.061 4.290 4.350 0.001 0.000 0.190 143 E C 2.348 178.780 176.600 -0.281 0.000 0.982 143 E CA 0.711 56.786 56.400 -0.541 0.000 0.803 143 E CB 0.034 29.373 29.700 -0.601 0.000 0.755 143 E HN 0.233 nan 8.360 nan 0.000 0.453 144 L N 1.614 122.698 121.223 -0.232 0.000 2.083 144 L HA -0.137 4.203 4.340 0.001 0.000 0.209 144 L C 2.409 179.205 176.870 -0.123 0.000 1.083 144 L CA 1.626 56.390 54.840 -0.128 0.000 0.752 144 L CB -0.270 41.721 42.059 -0.114 0.000 0.899 144 L HN -0.073 nan 8.230 nan 0.000 0.433 145 R N -0.945 119.443 120.500 -0.186 0.000 2.091 145 R HA -0.231 4.110 4.340 0.001 0.000 0.238 145 R C 2.406 178.671 176.300 -0.059 0.000 1.136 145 R CA 1.949 57.964 56.100 -0.143 0.000 0.959 145 R CB -0.322 29.880 30.300 -0.163 0.000 0.856 145 R HN 0.600 nan 8.270 nan 0.000 0.437 146 Q N -0.370 119.394 119.800 -0.061 0.000 2.079 146 Q HA -0.144 4.196 4.340 0.001 0.000 0.200 146 Q C 1.932 177.933 176.000 0.001 0.000 0.974 146 Q CA 1.649 57.436 55.803 -0.027 0.000 0.840 146 Q CB -0.124 28.585 28.738 -0.048 0.000 0.898 146 Q HN 0.480 nan 8.270 nan 0.000 0.430 147 A N 0.706 123.529 122.820 0.005 0.000 1.933 147 A HA -0.165 4.155 4.320 0.001 0.000 0.218 147 A C 1.960 179.607 177.584 0.106 0.000 1.175 147 A CA 1.216 53.306 52.037 0.088 0.000 0.628 147 A CB -0.619 18.489 19.000 0.180 0.000 0.814 147 A HN 0.483 nan 8.150 nan 0.000 0.444 148 I N -0.490 120.122 120.570 0.071 0.000 2.315 148 I HA -0.180 3.990 4.170 0.001 0.000 0.248 148 I C 2.631 178.831 176.117 0.138 0.000 1.117 148 I CA 1.031 62.407 61.300 0.126 0.000 1.404 148 I CB -0.477 37.550 38.000 0.045 0.000 1.071 148 I HN 0.412 nan 8.210 nan 0.000 0.419 149 G N 0.912 109.753 108.800 0.068 0.000 2.402 149 G HA2 -0.156 3.804 3.960 0.001 0.000 0.216 149 G HA3 -0.156 3.804 3.960 0.001 0.000 0.216 149 G C 1.692 176.609 174.900 0.029 0.000 1.162 149 G CA 0.284 45.410 45.100 0.043 0.000 0.777 149 G HN 0.254 nan 8.290 nan 0.000 0.539 150 L N -0.120 121.129 121.223 0.044 0.000 2.131 150 L HA -0.012 4.328 4.340 0.001 0.000 0.210 150 L C 2.903 179.792 176.870 0.032 0.000 1.092 150 L CA 0.893 55.758 54.840 0.043 0.000 0.759 150 L CB -0.287 41.815 42.059 0.072 0.000 0.903 150 L HN 0.244 nan 8.230 nan 0.000 0.435 151 M N -1.032 118.596 119.600 0.047 0.000 2.619 151 M HA 0.056 4.536 4.480 0.001 0.000 0.251 151 M C 1.394 177.531 176.300 -0.272 0.000 1.106 151 M CA 0.977 56.263 55.300 -0.024 0.000 1.086 151 M CB 0.099 32.769 32.600 0.118 0.000 1.465 151 M HN 0.466 nan 8.290 nan 0.000 0.506 152 G N -0.155 108.526 108.800 -0.198 0.000 2.159 152 G HA2 -0.247 3.714 3.960 0.001 0.000 0.227 152 G HA3 -0.247 3.714 3.960 0.001 0.000 0.227 152 G C -0.267 174.477 174.900 -0.259 0.000 0.986 152 G CA -0.558 44.401 45.100 -0.234 0.000 0.651 152 G HN 0.465 nan 8.290 nan 0.000 0.523 153 Y N 0.489 120.784 120.300 -0.009 0.000 2.319 153 Y HA 0.591 5.141 4.550 0.000 0.000 0.328 153 Y C 1.401 177.285 175.900 -0.027 0.000 1.133 153 Y CA -0.447 57.637 58.100 -0.027 0.000 1.265 153 Y CB 0.802 39.236 38.460 -0.043 0.000 1.218 153 Y HN 0.004 nan 8.280 nan 0.000 0.508 154 R N 4.564 125.142 120.500 0.129 0.000 2.423 154 R HA 0.398 4.739 4.340 0.001 0.000 0.293 154 R C -1.376 174.952 176.300 0.046 0.000 1.196 154 R CA -0.280 55.858 56.100 0.063 0.000 1.262 154 R CB 0.234 30.555 30.300 0.035 0.000 1.116 154 R HN 0.585 nan 8.270 nan 0.000 0.566 155 L N 0.926 122.172 121.223 0.038 0.000 2.334 155 L HA 0.469 4.809 4.340 0.001 0.000 0.272 155 L C 0.861 177.735 176.870 0.006 0.000 1.020 155 L CA -0.923 53.920 54.840 0.005 0.000 0.812 155 L CB 1.815 43.860 42.059 -0.024 0.000 1.264 155 L HN 0.437 nan 8.230 nan 0.000 0.439 156 S N 0.595 116.297 115.700 0.003 0.000 2.614 156 S HA 0.279 4.750 4.470 0.001 0.000 0.265 156 S C -1.991 172.623 174.600 0.023 0.000 1.303 156 S CA -0.975 57.233 58.200 0.014 0.000 1.000 156 S CB 1.119 64.327 63.200 0.013 0.000 0.935 156 S HN 0.416 nan 8.310 nan 0.000 0.551 157 P HA -0.141 nan 4.420 nan 0.000 0.216 157 P C 1.682 179.024 177.300 0.070 0.000 1.150 157 P CA 1.237 64.377 63.100 0.067 0.000 0.837 157 P CB 0.021 31.759 31.700 0.062 0.000 0.786 158 Q N -0.921 118.906 119.800 0.045 0.000 2.079 158 Q HA -0.132 4.208 4.340 0.001 0.000 0.200 158 Q C 1.759 177.780 176.000 0.034 0.000 0.974 158 Q CA 1.932 57.759 55.803 0.039 0.000 0.840 158 Q CB -0.561 28.193 28.738 0.026 0.000 0.898 158 Q HN 0.135 nan 8.270 nan 0.000 0.430 159 T N 1.412 115.978 114.554 0.019 0.000 2.746 159 T HA -0.109 4.242 4.350 0.001 0.000 0.267 159 T C 1.784 176.485 174.700 0.002 0.000 1.039 159 T CA 1.166 63.267 62.100 0.002 0.000 1.142 159 T CB -0.149 68.707 68.868 -0.021 0.000 0.866 159 T HN 0.245 nan 8.240 nan 0.000 0.444 160 L N 0.539 121.765 121.223 0.006 0.000 2.046 160 L HA -0.111 4.229 4.340 0.001 0.000 0.208 160 L C 2.943 179.843 176.870 0.050 0.000 1.077 160 L CA 1.158 55.988 54.840 -0.016 0.000 0.747 160 L CB -1.106 40.924 42.059 -0.047 0.000 0.896 160 L HN 0.246 nan 8.230 nan 0.000 0.432 161 T N -1.023 113.600 114.554 0.115 0.000 2.684 161 T HA -0.194 4.156 4.350 0.001 0.000 0.267 161 T C 1.925 176.679 174.700 0.090 0.000 1.036 161 T CA 2.026 64.209 62.100 0.139 0.000 1.148 161 T CB -0.251 68.675 68.868 0.098 0.000 0.863 161 T HN 0.345 nan 8.240 nan 0.000 0.436 162 T N 2.099 116.689 114.554 0.059 0.000 2.720 162 T HA -0.019 4.331 4.350 0.001 0.000 0.268 162 T C 1.953 176.692 174.700 0.065 0.000 1.037 162 T CA 1.032 63.159 62.100 0.045 0.000 1.144 162 T CB -0.416 68.470 68.868 0.029 0.000 0.864 162 T HN 0.330 nan 8.240 nan 0.000 0.444 163 I N 0.622 121.236 120.570 0.074 0.000 2.179 163 I HA -0.149 4.022 4.170 0.001 0.000 0.242 163 I C 2.476 178.709 176.117 0.194 0.000 1.088 163 I CA 0.938 62.322 61.300 0.139 0.000 1.357 163 I CB -0.471 37.549 38.000 0.033 0.000 1.051 163 I HN 0.093 nan 8.210 nan 0.000 0.409 164 V N 0.969 120.955 119.914 0.119 0.000 2.343 164 V HA -0.265 3.855 4.120 0.001 0.000 0.247 164 V C 2.512 178.683 176.094 0.129 0.000 1.051 164 V CA 1.698 64.076 62.300 0.129 0.000 1.036 164 V CB -0.675 31.239 31.823 0.151 0.000 0.654 164 V HN 0.363 nan 8.190 nan 0.000 0.451 165 K N 0.024 120.482 120.400 0.097 0.000 2.097 165 K HA -0.170 4.150 4.320 0.001 0.000 0.205 165 K C 2.307 178.923 176.600 0.026 0.000 1.050 165 K CA 1.250 57.572 56.287 0.059 0.000 0.938 165 K CB -0.305 32.219 32.500 0.040 0.000 0.718 165 K HN 0.243 nan 8.250 nan 0.000 0.442 166 R N 0.329 120.833 120.500 0.005 0.000 2.115 166 R HA -0.104 4.236 4.340 0.001 0.000 0.230 166 R C 1.357 177.488 176.300 -0.280 0.000 1.111 166 R CA 1.462 57.474 56.100 -0.147 0.000 0.976 166 R CB -0.355 29.821 30.300 -0.208 0.000 0.870 166 R HN 0.202 nan 8.270 nan 0.000 0.445 167 Y N -0.516 119.788 120.300 0.007 0.000 2.458 167 Y HA 0.402 4.952 4.550 0.000 0.000 0.256 167 Y C 0.291 176.226 175.900 0.058 0.000 1.159 167 Y CA -0.141 57.972 58.100 0.021 0.000 1.261 167 Y CB 0.552 39.012 38.460 0.001 0.000 1.119 167 Y HN -0.119 nan 8.280 nan 0.000 0.524 168 S N 1.157 116.948 115.700 0.151 0.000 2.565 168 S HA 0.307 4.778 4.470 0.001 0.000 0.274 168 S C -0.113 174.568 174.600 0.136 0.000 1.309 168 S CA -0.610 57.672 58.200 0.136 0.000 1.043 168 S CB 0.721 63.978 63.200 0.096 0.000 0.939 168 S HN 0.126 nan 8.310 nan 0.000 0.504 169 K N 2.488 123.010 120.400 0.203 0.000 2.535 169 K HA 0.303 4.624 4.320 0.001 0.000 0.253 169 K C -0.528 176.209 176.600 0.228 0.000 0.953 169 K CA -0.664 55.747 56.287 0.206 0.000 0.863 169 K CB 0.993 33.645 32.500 0.253 0.000 1.111 169 K HN 0.565 nan 8.250 nan 0.000 0.431 170 N N 1.785 120.568 118.700 0.138 0.000 2.714 170 N HA -0.219 4.522 4.740 0.001 0.000 0.250 170 N C 0.583 176.160 175.510 0.111 0.000 1.117 170 N CA 1.510 54.632 53.050 0.120 0.000 0.719 170 N CB -0.958 37.613 38.487 0.141 0.000 1.081 170 N HN 1.124 nan 8.380 nan 0.000 0.557 171 G N -1.308 107.548 108.800 0.094 0.000 2.195 171 G HA2 -0.292 3.669 3.960 0.001 0.000 0.224 171 G HA3 -0.292 3.669 3.960 0.001 0.000 0.224 171 G C 0.076 174.995 174.900 0.031 0.000 0.990 171 G CA 0.404 45.540 45.100 0.059 0.000 0.639 171 G HN 0.538 nan 8.290 nan 0.000 0.514 172 R N -0.725 119.789 120.500 0.024 0.000 2.867 172 R HA 0.720 5.061 4.340 0.001 0.000 0.268 172 R C -0.693 175.530 176.300 -0.128 0.000 1.014 172 R CA -1.009 55.009 56.100 -0.136 0.000 0.946 172 R CB 1.602 31.669 30.300 -0.388 0.000 1.208 172 R HN 0.146 nan 8.270 nan 0.000 0.477 173 I N 2.717 123.184 120.570 -0.172 0.000 2.330 173 I HA 0.261 4.431 4.170 0.001 0.000 0.286 173 I C -0.524 175.551 176.117 -0.071 0.000 1.025 173 I CA -0.362 60.939 61.300 0.000 0.000 1.197 173 I CB 0.443 38.490 38.000 0.079 0.000 1.358 173 I HN 0.277 nan 8.210 nan 0.000 0.467 174 F N 4.216 124.251 119.950 0.141 0.000 2.375 174 F HA 0.158 4.686 4.527 0.002 0.000 0.313 174 F C 1.240 177.111 175.800 0.120 0.000 1.176 174 F CA -0.208 57.868 58.000 0.127 0.000 1.142 174 F CB 0.190 39.243 39.000 0.089 0.000 1.275 174 F HN 0.339 nan 8.300 nan 0.000 0.544 175 F N 1.442 121.348 119.950 -0.074 0.000 2.091 175 F HA -0.283 4.244 4.527 0.000 0.000 0.299 175 F C 2.214 178.038 175.800 0.041 0.000 1.103 175 F CA 2.286 60.042 58.000 -0.407 0.000 1.228 175 F CB -0.527 37.992 39.000 -0.802 0.000 0.984 175 F HN 0.595 nan 8.300 nan 0.000 0.477 176 D N -0.156 120.317 120.400 0.123 0.000 2.104 176 D HA -0.209 4.431 4.640 0.001 0.000 0.194 176 D C 1.858 178.222 176.300 0.107 0.000 0.994 176 D CA 2.011 56.116 54.000 0.175 0.000 0.830 176 D CB -0.355 40.572 40.800 0.211 0.000 0.959 176 D HN 0.342 nan 8.370 nan 0.000 0.452 177 D N -1.106 119.392 120.400 0.164 0.000 2.144 177 D HA -0.174 4.466 4.640 0.001 0.000 0.200 177 D C 1.839 178.151 176.300 0.019 0.000 0.978 177 D CA 0.672 54.786 54.000 0.191 0.000 0.833 177 D CB -0.399 40.586 40.800 0.309 0.000 0.961 177 D HN 0.400 nan 8.370 nan 0.000 0.470 178 Y N 2.083 122.310 120.300 -0.122 0.000 2.181 178 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 178 Y C 2.162 177.812 175.900 -0.417 0.000 1.146 178 Y CA 1.128 59.089 58.100 -0.232 0.000 1.164 178 Y CB -0.408 38.024 38.460 -0.048 0.000 0.982 178 Y HN -0.246 nan 8.280 nan 0.000 0.515 179 V N 0.789 120.356 119.914 -0.579 0.000 2.358 179 V HA -0.281 3.840 4.120 0.001 0.000 0.246 179 V C 2.747 178.436 176.094 -0.674 0.000 1.047 179 V CA 1.714 63.570 62.300 -0.740 0.000 1.035 179 V CB -1.542 30.006 31.823 -0.457 0.000 0.658 179 V HN 0.596 nan 8.190 nan 0.000 0.452 180 A N -0.988 121.592 122.820 -0.400 0.000 1.940 180 A HA -0.309 4.011 4.320 0.001 0.000 0.219 180 A C 2.432 179.772 177.584 -0.407 0.000 1.176 180 A CA 2.164 54.043 52.037 -0.264 0.000 0.631 180 A CB -1.172 17.827 19.000 -0.002 0.000 0.814 180 A HN 0.629 nan 8.150 nan 0.000 0.446 181 C N -1.090 117.777 119.300 -0.722 0.000 2.432 181 C HA -0.144 4.316 4.460 0.001 0.000 0.277 181 C C 2.891 177.407 174.990 -0.791 0.000 1.249 181 C CA 1.185 59.586 59.018 -1.028 0.000 1.725 181 C CB -1.722 25.220 27.740 -1.329 0.000 2.028 181 C HN 0.691 nan 8.230 nan 0.000 0.477 182 C N 0.336 119.027 119.300 -1.015 0.000 2.413 182 C HA -0.078 4.382 4.460 0.001 0.000 0.276 182 C C 2.686 177.104 174.990 -0.952 0.000 1.248 182 C CA 1.483 59.778 59.018 -1.206 0.000 1.742 182 C CB -1.381 25.014 27.740 -2.242 0.000 2.017 182 C HN 0.593 nan 8.230 nan 0.000 0.481 183 V N 0.989 120.385 119.914 -0.863 0.000 2.295 183 V HA -0.250 3.870 4.120 0.001 0.000 0.246 183 V C 2.520 178.506 176.094 -0.179 0.000 1.049 183 V CA 2.218 64.303 62.300 -0.359 0.000 1.024 183 V CB -0.663 31.024 31.823 -0.227 0.000 0.648 183 V HN 0.567 nan 8.190 nan 0.000 0.447 184 K N -0.334 119.938 120.400 -0.213 0.000 2.097 184 K HA -0.121 4.200 4.320 0.001 0.000 0.206 184 K C 2.140 178.665 176.600 -0.124 0.000 1.049 184 K CA 1.291 57.508 56.287 -0.117 0.000 0.933 184 K CB -0.184 32.276 32.500 -0.066 0.000 0.717 184 K HN 0.371 nan 8.250 nan 0.000 0.442 185 L N 0.373 121.456 121.223 -0.233 0.000 2.046 185 L HA -0.192 4.148 4.340 0.001 0.000 0.208 185 L C 2.776 179.608 176.870 -0.062 0.000 1.077 185 L CA 1.431 56.099 54.840 -0.288 0.000 0.747 185 L CB -0.356 41.358 42.059 -0.575 0.000 0.896 185 L HN 0.247 nan 8.230 nan 0.000 0.432 186 R N 0.103 120.641 120.500 0.063 0.000 2.075 186 R HA -0.133 4.208 4.340 0.001 0.000 0.232 186 R C 2.327 178.722 176.300 0.159 0.000 1.126 186 R CA 1.314 57.540 56.100 0.210 0.000 0.963 186 R CB -0.220 30.253 30.300 0.290 0.000 0.858 186 R HN 0.300 nan 8.270 nan 0.000 0.435 187 A N 1.115 123.996 122.820 0.103 0.000 1.877 187 A HA -0.113 4.207 4.320 0.001 0.000 0.216 187 A C 2.189 179.860 177.584 0.145 0.000 1.186 187 A CA 1.226 53.326 52.037 0.104 0.000 0.620 187 A CB -0.575 18.455 19.000 0.051 0.000 0.822 187 A HN 0.359 nan 8.150 nan 0.000 0.443 188 L N -0.777 120.515 121.223 0.114 0.000 2.093 188 L HA -0.138 4.202 4.340 0.001 0.000 0.208 188 L C 2.698 179.724 176.870 0.259 0.000 1.085 188 L CA 1.657 56.602 54.840 0.177 0.000 0.755 188 L CB -0.648 41.457 42.059 0.077 0.000 0.904 188 L HN 0.344 nan 8.230 nan 0.000 0.435 189 T N -1.265 113.408 114.554 0.200 0.000 2.904 189 T HA -0.142 4.208 4.350 0.001 0.000 0.267 189 T C 1.387 176.254 174.700 0.280 0.000 1.059 189 T CA 1.114 63.356 62.100 0.237 0.000 1.137 189 T CB -0.165 68.860 68.868 0.261 0.000 0.879 189 T HN 0.278 nan 8.240 nan 0.000 0.467 190 D N 0.734 121.286 120.400 0.254 0.000 2.097 190 D HA -0.052 4.589 4.640 0.001 0.000 0.195 190 D C 1.676 178.155 176.300 0.299 0.000 0.989 190 D CA 0.724 54.867 54.000 0.238 0.000 0.827 190 D CB -0.408 40.512 40.800 0.200 0.000 0.966 190 D HN 0.304 nan 8.370 nan 0.000 0.456 191 F N 0.638 120.697 119.950 0.183 0.000 2.102 191 F HA -0.150 4.377 4.527 0.001 0.000 0.298 191 F C 2.059 178.032 175.800 0.289 0.000 1.105 191 F CA 0.857 58.976 58.000 0.198 0.000 1.239 191 F CB -0.764 38.331 39.000 0.160 0.000 0.991 191 F HN -0.105 nan 8.300 nan 0.000 0.474 192 F N 1.206 121.167 119.950 0.017 0.000 2.134 192 F HA -0.128 4.399 4.527 0.001 0.000 0.299 192 F C 2.643 178.412 175.800 -0.051 0.000 1.097 192 F CA 1.634 59.637 58.000 0.005 0.000 1.264 192 F CB -0.489 38.591 39.000 0.134 0.000 1.001 192 F HN -0.156 nan 8.300 nan 0.000 0.479 193 R N 1.316 121.980 120.500 0.274 0.000 2.120 193 R HA -0.135 4.205 4.340 0.001 0.000 0.234 193 R C 1.909 178.212 176.300 0.005 0.000 1.123 193 R CA 1.307 57.515 56.100 0.180 0.000 0.975 193 R CB -0.457 29.964 30.300 0.201 0.000 0.866 193 R HN 0.342 nan 8.270 nan 0.000 0.446 194 K N -0.130 120.242 120.400 -0.046 0.000 2.362 194 K HA -0.043 4.277 4.320 0.001 0.000 0.200 194 K C 1.216 177.553 176.600 -0.437 0.000 1.046 194 K CA 0.643 56.856 56.287 -0.124 0.000 0.952 194 K CB 0.179 32.683 32.500 0.007 0.000 0.753 194 K HN -0.028 nan 8.250 nan 0.000 0.466 195 R N 0.554 120.723 120.500 -0.552 0.000 2.472 195 R HA 0.077 4.418 4.340 0.001 0.000 0.279 195 R C -0.330 175.580 176.300 -0.648 0.000 0.953 195 R CA 0.172 55.827 56.100 -0.741 0.000 1.088 195 R CB 0.221 29.806 30.300 -1.192 0.000 1.197 195 R HN 0.051 nan 8.270 nan 0.000 0.536 196 D N -0.530 119.605 120.400 -0.442 0.000 2.621 196 D HA 0.133 4.773 4.640 0.001 0.000 0.274 196 D C 0.459 176.749 176.300 -0.016 0.000 1.215 196 D CA -0.194 53.689 54.000 -0.194 0.000 0.810 196 D CB -0.041 40.757 40.800 -0.003 0.000 1.248 196 D HN 0.094 nan 8.370 nan 0.000 0.517 197 H N 0.777 119.818 119.070 -0.048 0.000 2.423 197 H HA -0.006 4.550 4.556 0.000 0.000 0.297 197 H C 1.421 176.749 175.328 -0.001 0.000 1.075 197 H CA 0.467 56.504 56.048 -0.019 0.000 1.342 197 H CB 0.695 30.439 29.762 -0.030 0.000 1.395 197 H HN 0.271 nan 8.280 nan 0.000 0.530 198 L N 0.502 121.798 121.223 0.121 0.000 2.552 198 L HA -0.072 4.268 4.340 0.001 0.000 0.227 198 L C 0.535 177.448 176.870 0.072 0.000 1.146 198 L CA 1.000 55.884 54.840 0.074 0.000 0.858 198 L CB -0.885 41.202 42.059 0.047 0.000 0.969 198 L HN 0.448 nan 8.230 nan 0.000 0.451 199 Q N -0.237 119.619 119.800 0.094 0.000 2.453 199 Q HA -0.289 4.052 4.340 0.001 0.000 0.294 199 Q C 1.071 177.127 176.000 0.093 0.000 1.295 199 Q CA 0.430 56.296 55.803 0.105 0.000 0.853 199 Q CB -1.336 27.452 28.738 0.083 0.000 1.193 199 Q HN 0.576 nan 8.270 nan 0.000 0.461 200 Q N -0.913 118.943 119.800 0.094 0.000 2.378 200 Q HA 0.012 4.353 4.340 0.001 0.000 0.205 200 Q C 1.414 177.476 176.000 0.104 0.000 0.954 200 Q CA 0.810 56.661 55.803 0.080 0.000 0.901 200 Q CB 0.361 29.135 28.738 0.060 0.000 0.981 200 Q HN 0.721 nan 8.270 nan 0.000 0.483 201 G N 1.141 110.041 108.800 0.167 0.000 2.131 201 G HA2 -0.239 3.721 3.960 0.001 0.000 0.223 201 G HA3 -0.239 3.721 3.960 0.001 0.000 0.223 201 G C -0.031 175.025 174.900 0.260 0.000 0.990 201 G CA 0.275 45.472 45.100 0.162 0.000 0.671 201 G HN 0.418 nan 8.290 nan 0.000 0.521 202 S N -1.585 114.330 115.700 0.358 0.000 2.570 202 S HA 1.038 5.508 4.470 0.001 0.000 0.270 202 S C -0.502 174.180 174.600 0.137 0.000 1.149 202 S CA 0.194 58.607 58.200 0.356 0.000 0.837 202 S CB 2.404 65.700 63.200 0.160 0.000 1.124 202 S HN 2.147 nan 8.310 nan 0.000 0.465 203 A N 1.492 124.294 122.820 -0.030 0.000 2.605 203 A HA 0.732 5.052 4.320 0.001 0.000 0.294 203 A C -1.613 175.764 177.584 -0.345 0.000 1.062 203 A CA -0.944 50.818 52.037 -0.458 0.000 0.682 203 A CB 1.100 19.358 19.000 -1.237 0.000 1.278 203 A HN 0.733 nan 8.150 nan 0.000 0.410 204 N N 0.378 118.802 118.700 -0.461 0.000 2.456 204 N HA 0.730 5.470 4.740 0.001 0.000 0.288 204 N C -1.651 173.568 175.510 -0.486 0.000 1.059 204 N CA 0.359 53.245 53.050 -0.273 0.000 0.946 204 N CB 1.070 39.445 38.487 -0.185 0.000 1.150 204 N HN 0.447 nan 8.380 nan 0.000 0.479 205 F N 1.155 121.056 119.950 -0.081 0.000 2.569 205 F HA 0.452 4.979 4.527 0.001 0.000 0.312 205 F C 0.620 176.444 175.800 0.041 0.000 1.109 205 F CA -1.153 56.843 58.000 -0.007 0.000 0.919 205 F CB 1.309 40.368 39.000 0.099 0.000 1.211 205 F HN 0.265 nan 8.300 nan 0.000 0.446 206 I N 0.574 121.293 120.570 0.249 0.000 2.472 206 I HA 0.276 4.446 4.170 0.001 0.000 0.290 206 I C 1.037 177.337 176.117 0.304 0.000 1.016 206 I CA -0.503 60.921 61.300 0.207 0.000 1.348 206 I CB 0.971 39.058 38.000 0.144 0.000 1.417 206 I HN 0.858 nan 8.210 nan 0.000 0.521 207 Y N 3.494 123.875 120.300 0.133 0.000 2.062 207 Y HA -0.410 4.141 4.550 0.001 0.000 0.276 207 Y C 2.069 178.101 175.900 0.220 0.000 1.189 207 Y CA 2.584 60.777 58.100 0.155 0.000 1.130 207 Y CB -0.040 38.469 38.460 0.083 0.000 0.959 207 Y HN 0.883 nan 8.280 nan 0.000 0.499 208 D N -0.344 120.093 120.400 0.062 0.000 2.123 208 D HA -0.217 4.423 4.640 0.001 0.000 0.196 208 D C 1.791 178.088 176.300 -0.006 0.000 0.992 208 D CA 1.717 55.675 54.000 -0.071 0.000 0.833 208 D CB -0.382 40.434 40.800 0.028 0.000 0.954 208 D HN 0.515 nan 8.370 nan 0.000 0.455 209 D N -1.186 119.299 120.400 0.142 0.000 2.117 209 D HA -0.190 4.450 4.640 0.001 0.000 0.198 209 D C 1.830 178.344 176.300 0.355 0.000 0.982 209 D CA 0.658 54.804 54.000 0.243 0.000 0.828 209 D CB -0.425 40.574 40.800 0.331 0.000 0.967 209 D HN 0.244 nan 8.370 nan 0.000 0.464 210 F N 0.940 121.035 119.950 0.242 0.000 2.091 210 F HA -0.152 4.375 4.527 0.001 0.000 0.299 210 F C 2.030 177.792 175.800 -0.063 0.000 1.103 210 F CA 1.465 59.563 58.000 0.163 0.000 1.228 210 F CB -0.391 38.637 39.000 0.047 0.000 0.984 210 F HN 0.010 nan 8.300 nan 0.000 0.477 211 L N -0.404 120.703 121.223 -0.194 0.000 2.093 211 L HA -0.210 4.130 4.340 0.001 0.000 0.208 211 L C 2.552 179.208 176.870 -0.357 0.000 1.085 211 L CA 1.318 55.943 54.840 -0.359 0.000 0.755 211 L CB -0.845 40.997 42.059 -0.362 0.000 0.904 211 L HN 0.245 nan 8.230 nan 0.000 0.435 212 Q N -0.204 119.423 119.800 -0.288 0.000 2.050 212 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 212 Q C 2.238 177.955 176.000 -0.470 0.000 0.980 212 Q CA 1.655 57.278 55.803 -0.300 0.000 0.840 212 Q CB -0.302 28.314 28.738 -0.203 0.000 0.898 212 Q HN 0.601 nan 8.270 nan 0.000 0.424 213 G N -0.176 108.137 108.800 -0.812 0.000 2.421 213 G HA2 -0.221 3.739 3.960 0.001 0.000 0.217 213 G HA3 -0.221 3.739 3.960 0.001 0.000 0.217 213 G C 1.500 175.860 174.900 -0.900 0.000 1.143 213 G CA 1.350 45.601 45.100 -1.414 0.000 0.784 213 G HN 0.490 nan 8.290 nan 0.000 0.541 214 T N -2.022 112.094 114.554 -0.729 0.000 3.009 214 T HA 0.106 4.457 4.350 0.001 0.000 0.258 214 T C 2.284 176.781 174.700 -0.339 0.000 1.063 214 T CA 0.480 62.284 62.100 -0.493 0.000 1.139 214 T CB -0.086 68.403 68.868 -0.633 0.000 0.890 214 T HN 0.018 nan 8.240 nan 0.000 0.471 215 M N 1.437 120.840 119.600 -0.327 0.000 2.492 215 M HA 0.365 4.846 4.480 0.001 0.000 0.262 215 M C 2.545 178.739 176.300 -0.176 0.000 1.090 215 M CA 0.775 55.945 55.300 -0.217 0.000 1.110 215 M CB -1.266 31.217 32.600 -0.195 0.000 1.407 215 M HN 0.527 nan 8.290 nan 0.000 0.470 216 A N 0.197 122.893 122.820 -0.205 0.000 2.067 216 A HA 0.126 4.446 4.320 0.001 0.000 0.217 216 A C 1.420 178.944 177.584 -0.099 0.000 1.156 216 A CA 0.307 52.258 52.037 -0.142 0.000 0.683 216 A CB -0.200 18.708 19.000 -0.153 0.000 0.808 216 A HN 0.356 nan 8.150 nan 0.000 0.455 217 I N 0.000 120.498 120.570 -0.120 0.000 2.984 217 I HA 0.000 4.170 4.170 0.001 0.000 0.288 217 I CA 0.000 61.253 61.300 -0.079 0.000 1.566 217 I CB 0.000 37.950 38.000 -0.082 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494