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 1f4q_1_A DATA FIRST_RESID 53 DATA SEQUENCE SVYTYFSAVA GQDGEVDAEE LQRCLTQSGI NGTYSPFSLE TCRIMIAMLD DATA SEQUENCE RDHTGKMGFN AFKELWAALN AWKENFMTVD XXXXGTVEHH ELRQAIGLMG DATA SEQUENCE YRLSPQTLTT IVKRYSKNGR IFFDDYVACC VKLRALTDFF KKRDHLQQGS DATA SEQUENCE ADFIYDDFLQ 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 0.000 174.382 174.600 -0.363 0.000 1.055 53 S CA 0.000 58.066 58.200 -0.224 0.000 1.107 53 S CB 0.000 62.999 63.200 -0.335 0.000 0.593 54 V N 0.467 120.277 119.914 -0.173 0.000 2.332 54 V HA -0.186 3.917 4.120 -0.029 0.000 0.248 54 V C 2.185 178.347 176.094 0.113 0.000 1.055 54 V CA 2.252 64.472 62.300 -0.133 0.000 1.038 54 V CB -1.214 30.460 31.823 -0.249 0.000 0.651 54 V HN 0.751 nan 8.190 nan 0.000 0.450 55 Y N 1.912 122.192 120.300 -0.034 0.000 2.207 55 Y HA -0.255 4.278 4.550 -0.029 0.000 0.287 55 Y C 2.651 178.415 175.900 -0.227 0.000 1.156 55 Y CA 1.992 59.881 58.100 -0.351 0.000 1.182 55 Y CB -0.788 37.324 38.460 -0.580 0.000 0.979 55 Y HN 0.260 nan 8.280 nan 0.000 0.521 56 T N -0.155 114.215 114.554 -0.307 0.000 2.684 56 T HA -0.268 4.065 4.350 -0.029 0.000 0.267 56 T C 1.652 176.178 174.700 -0.291 0.000 1.036 56 T CA 2.150 64.028 62.100 -0.370 0.000 1.148 56 T CB -0.809 67.811 68.868 -0.414 0.000 0.863 56 T HN 0.517 nan 8.240 nan 0.000 0.436 57 Y N -0.210 120.019 120.300 -0.119 0.000 2.181 57 Y HA -0.071 4.462 4.550 -0.028 0.000 0.288 57 Y C 2.274 178.068 175.900 -0.176 0.000 1.146 57 Y CA 0.690 58.730 58.100 -0.099 0.000 1.164 57 Y CB -0.402 38.043 38.460 -0.025 0.000 0.982 57 Y HN 0.138 nan 8.280 nan 0.000 0.515 58 F N 1.316 121.125 119.950 -0.235 0.000 2.051 58 F HA -0.289 4.219 4.527 -0.030 0.000 0.296 58 F C 2.728 178.267 175.800 -0.434 0.000 1.122 58 F CA 1.792 59.533 58.000 -0.431 0.000 1.201 58 F CB -0.701 38.038 39.000 -0.436 0.000 0.978 58 F HN 0.013 nan 8.300 nan 0.000 0.472 59 S N 0.543 115.953 115.700 -0.484 0.000 2.442 59 S HA -0.122 4.331 4.470 -0.029 0.000 0.236 59 S C 2.082 176.462 174.600 -0.366 0.000 1.007 59 S CA 0.688 58.566 58.200 -0.536 0.000 0.965 59 S CB -1.100 61.604 63.200 -0.827 0.000 0.773 59 S HN 0.472 nan 8.310 nan 0.000 0.504 60 A N 1.241 123.887 122.820 -0.290 0.000 2.067 60 A HA 0.173 4.475 4.320 -0.029 0.000 0.219 60 A C 2.233 179.708 177.584 -0.182 0.000 1.158 60 A CA 1.419 53.348 52.037 -0.179 0.000 0.661 60 A CB -0.585 18.362 19.000 -0.087 0.000 0.801 60 A HN 1.251 nan 8.150 nan 0.000 0.452 61 V N -4.928 114.828 119.914 -0.263 0.000 3.548 61 V HA 0.641 4.744 4.120 -0.029 0.000 0.279 61 V C 0.981 176.884 176.094 -0.317 0.000 1.446 61 V CA 0.007 62.160 62.300 -0.244 0.000 1.023 61 V CB -0.964 30.733 31.823 -0.210 0.000 0.820 61 V HN 0.536 nan 8.190 nan 0.000 0.438 62 A N 1.425 123.961 122.820 -0.473 0.000 2.507 62 A HA 0.592 4.894 4.320 -0.029 0.000 0.235 62 A C 1.011 178.454 177.584 -0.236 0.000 1.070 62 A CA 0.742 52.493 52.037 -0.476 0.000 0.768 62 A CB -0.370 18.288 19.000 -0.570 0.000 1.011 62 A HN 0.951 nan 8.150 nan 0.000 0.502 63 G N -0.790 107.912 108.800 -0.163 0.000 2.563 63 G HA2 0.361 4.304 3.960 -0.029 0.000 0.283 63 G HA3 0.361 4.304 3.960 -0.029 0.000 0.283 63 G C 0.687 175.553 174.900 -0.056 0.000 1.309 63 G CA 0.420 45.466 45.100 -0.090 0.000 1.022 63 G HN 0.985 nan 8.290 nan 0.000 0.501 64 Q N -0.684 119.096 119.800 -0.034 0.000 2.297 64 Q HA -0.152 4.170 4.340 -0.029 0.000 0.208 64 Q C 1.534 177.536 176.000 0.003 0.000 0.981 64 Q CA 2.356 58.149 55.803 -0.016 0.000 0.876 64 Q CB -0.044 28.686 28.738 -0.012 0.000 0.921 64 Q HN 0.627 nan 8.270 nan 0.000 0.446 65 D N -1.404 119.002 120.400 0.009 0.000 2.340 65 D HA 0.076 4.698 4.640 -0.029 0.000 0.220 65 D C 0.991 177.328 176.300 0.061 0.000 1.039 65 D CA 0.653 54.672 54.000 0.033 0.000 0.866 65 D CB -0.164 40.656 40.800 0.033 0.000 0.913 65 D HN 0.452 nan 8.370 nan 0.000 0.523 66 G N 0.264 109.096 108.800 0.054 0.000 2.143 66 G HA2 -0.280 3.663 3.960 -0.029 0.000 0.248 66 G HA3 -0.280 3.663 3.960 -0.029 0.000 0.248 66 G C -0.086 174.934 174.900 0.200 0.000 0.991 66 G CA 0.332 45.506 45.100 0.122 0.000 0.689 66 G HN 0.494 nan 8.290 nan 0.000 0.522 67 E N -1.263 118.992 120.200 0.091 0.000 2.359 67 E HA 0.662 4.995 4.350 -0.029 0.000 0.266 67 E C -0.046 176.513 176.600 -0.067 0.000 0.920 67 E CA -0.675 55.800 56.400 0.124 0.000 0.788 67 E CB 2.723 32.503 29.700 0.133 0.000 1.279 67 E HN 0.668 nan 8.360 nan 0.000 0.438 68 V N -1.025 118.854 119.914 -0.059 0.000 2.628 68 V HA 0.489 4.592 4.120 -0.029 0.000 0.306 68 V C -0.570 175.512 176.094 -0.020 0.000 1.045 68 V CA -0.932 61.285 62.300 -0.137 0.000 0.905 68 V CB 1.482 33.159 31.823 -0.244 0.000 0.997 68 V HN 0.719 nan 8.190 nan 0.000 0.436 69 D N 3.677 124.058 120.400 -0.031 0.000 2.506 69 D HA 0.604 5.227 4.640 -0.029 0.000 0.272 69 D C 1.225 177.530 176.300 0.008 0.000 1.214 69 D CA -0.119 53.881 54.000 -0.001 0.000 1.067 69 D CB 1.223 42.018 40.800 -0.008 0.000 1.117 69 D HN 0.703 nan 8.370 nan 0.000 0.578 70 A N -0.292 122.538 122.820 0.016 0.000 1.908 70 A HA -0.239 4.064 4.320 -0.029 0.000 0.218 70 A C 1.926 179.523 177.584 0.022 0.000 1.181 70 A CA 2.403 54.454 52.037 0.024 0.000 0.627 70 A CB -1.163 17.848 19.000 0.018 0.000 0.818 70 A HN 0.785 nan 8.150 nan 0.000 0.445 71 E N 0.524 120.728 120.200 0.008 0.000 2.106 71 E HA -0.196 4.137 4.350 -0.029 0.000 0.192 71 E C 1.592 178.190 176.600 -0.004 0.000 0.984 71 E CA 1.693 58.096 56.400 0.005 0.000 0.806 71 E CB -0.549 29.149 29.700 -0.004 0.000 0.750 71 E HN 0.715 nan 8.360 nan 0.000 0.458 72 E N 0.065 120.247 120.200 -0.029 0.000 2.106 72 E HA -0.106 4.227 4.350 -0.029 0.000 0.192 72 E C 1.959 178.526 176.600 -0.055 0.000 0.984 72 E CA 0.884 57.243 56.400 -0.069 0.000 0.806 72 E CB -0.148 29.477 29.700 -0.125 0.000 0.750 72 E HN 0.233 nan 8.360 nan 0.000 0.458 73 L N 1.462 122.681 121.223 -0.006 0.000 2.056 73 L HA -0.212 4.111 4.340 -0.029 0.000 0.207 73 L C 2.406 179.352 176.870 0.127 0.000 1.078 73 L CA 1.830 56.713 54.840 0.072 0.000 0.749 73 L CB -0.475 41.659 42.059 0.125 0.000 0.901 73 L HN 0.074 nan 8.230 nan 0.000 0.433 74 Q N -0.530 119.332 119.800 0.103 0.000 2.061 74 Q HA -0.296 4.027 4.340 -0.029 0.000 0.204 74 Q C 2.486 178.558 176.000 0.120 0.000 0.984 74 Q CA 2.109 57.993 55.803 0.137 0.000 0.846 74 Q CB -0.191 28.604 28.738 0.095 0.000 0.902 74 Q HN 0.535 nan 8.270 nan 0.000 0.421 75 R N -0.254 120.282 120.500 0.059 0.000 2.073 75 R HA -0.164 4.159 4.340 -0.029 0.000 0.234 75 R C 2.607 178.928 176.300 0.035 0.000 1.134 75 R CA 1.583 57.701 56.100 0.030 0.000 0.952 75 R CB -0.837 29.458 30.300 -0.009 0.000 0.850 75 R HN 0.509 nan 8.270 nan 0.000 0.433 76 C N 0.573 119.892 119.300 0.032 0.000 2.413 76 C HA -0.088 4.355 4.460 -0.029 0.000 0.277 76 C C 2.518 177.604 174.990 0.159 0.000 1.228 76 C CA 0.983 60.028 59.018 0.046 0.000 1.731 76 C CB -1.113 26.611 27.740 -0.028 0.000 2.042 76 C HN 0.615 nan 8.230 nan 0.000 0.468 77 L N 0.383 121.780 121.223 0.291 0.000 2.083 77 L HA -0.112 4.210 4.340 -0.029 0.000 0.209 77 L C 2.830 179.860 176.870 0.266 0.000 1.083 77 L CA 2.102 57.202 54.840 0.434 0.000 0.752 77 L CB -1.095 41.318 42.059 0.591 0.000 0.899 77 L HN 0.420 nan 8.230 nan 0.000 0.433 78 T N -0.853 113.799 114.554 0.164 0.000 2.708 78 T HA -0.217 4.115 4.350 -0.029 0.000 0.266 78 T C 1.871 176.561 174.700 -0.015 0.000 1.037 78 T CA 1.281 63.420 62.100 0.065 0.000 1.146 78 T CB -0.179 68.715 68.868 0.045 0.000 0.865 78 T HN 0.389 nan 8.240 nan 0.000 0.435 79 Q N 1.064 120.829 119.800 -0.057 0.000 2.226 79 Q HA -0.072 4.250 4.340 -0.029 0.000 0.204 79 Q C 2.598 178.328 176.000 -0.450 0.000 0.975 79 Q CA 1.455 57.160 55.803 -0.164 0.000 0.866 79 Q CB -0.243 28.427 28.738 -0.113 0.000 0.915 79 Q HN 0.632 nan 8.270 nan 0.000 0.440 80 S N -0.865 114.549 115.700 -0.476 0.000 2.453 80 S HA 0.034 4.487 4.470 -0.029 0.000 0.231 80 S C 1.649 176.132 174.600 -0.195 0.000 1.005 80 S CA 0.677 58.424 58.200 -0.756 0.000 0.949 80 S CB 0.007 63.187 63.200 -0.033 0.000 0.774 80 S HN 0.538 nan 8.310 nan 0.000 0.510 81 G N 0.920 109.685 108.800 -0.058 0.000 2.179 81 G HA2 -0.299 3.643 3.960 -0.029 0.000 0.260 81 G HA3 -0.299 3.643 3.960 -0.029 0.000 0.260 81 G C 0.541 175.478 174.900 0.063 0.000 0.977 81 G CA 0.342 45.444 45.100 0.003 0.000 0.641 81 G HN 0.668 nan 8.290 nan 0.000 0.533 82 I N 1.265 121.943 120.570 0.180 0.000 2.423 82 I HA -0.056 4.097 4.170 -0.029 0.000 0.254 82 I C 1.942 178.084 176.117 0.042 0.000 1.151 82 I CA 2.391 63.772 61.300 0.135 0.000 1.421 82 I CB -0.317 37.785 38.000 0.171 0.000 1.079 82 I HN 0.326 nan 8.210 nan 0.000 0.431 83 N N 0.237 118.936 118.700 -0.001 0.000 2.354 83 N HA 0.074 4.797 4.740 -0.029 0.000 0.179 83 N C 1.235 176.586 175.510 -0.265 0.000 1.021 83 N CA 1.044 54.022 53.050 -0.120 0.000 0.887 83 N CB -0.055 38.338 38.487 -0.157 0.000 0.974 83 N HN 0.565 nan 8.380 nan 0.000 0.437 84 G N -0.779 107.893 108.800 -0.214 0.000 2.583 84 G HA2 -0.390 3.552 3.960 -0.029 0.000 0.292 84 G HA3 -0.390 3.552 3.960 -0.029 0.000 0.292 84 G C 0.935 175.681 174.900 -0.256 0.000 1.203 84 G CA 0.837 45.769 45.100 -0.280 0.000 0.987 84 G HN 0.282 nan 8.290 nan 0.000 0.554 85 T N 0.967 115.308 114.554 -0.355 0.000 3.014 85 T HA 0.190 4.522 4.350 -0.029 0.000 0.263 85 T C 1.344 176.012 174.700 -0.054 0.000 1.078 85 T CA 1.135 63.123 62.100 -0.186 0.000 1.135 85 T CB -0.190 68.583 68.868 -0.158 0.000 0.895 85 T HN 0.390 nan 8.240 nan 0.000 0.480 86 Y N 1.736 121.952 120.300 -0.138 0.000 2.546 86 Y HA 0.080 4.612 4.550 -0.028 0.000 0.351 86 Y C 1.300 177.159 175.900 -0.068 0.000 1.266 86 Y CA -0.704 57.331 58.100 -0.109 0.000 1.487 86 Y CB 0.216 38.471 38.460 -0.342 0.000 1.365 86 Y HN -0.002 nan 8.280 nan 0.000 0.642 87 S N 2.441 118.236 115.700 0.157 0.000 2.549 87 S HA 0.184 4.636 4.470 -0.029 0.000 0.279 87 S C -2.335 172.243 174.600 -0.036 0.000 1.321 87 S CA -1.519 56.688 58.200 0.012 0.000 1.054 87 S CB 0.320 63.462 63.200 -0.097 0.000 0.899 87 S HN 0.238 nan 8.310 nan 0.000 0.497 88 P HA 0.041 nan 4.420 nan 0.000 0.269 88 P C -0.619 176.607 177.300 -0.123 0.000 1.211 88 P CA -0.011 63.011 63.100 -0.130 0.000 0.781 88 P CB 0.199 31.874 31.700 -0.043 0.000 0.877 89 F N 0.074 120.060 119.950 0.060 0.000 2.518 89 F HA 0.114 4.622 4.527 -0.032 0.000 0.359 89 F C 1.589 177.387 175.800 -0.004 0.000 1.118 89 F CA 0.195 58.197 58.000 0.003 0.000 1.287 89 F CB -0.268 38.741 39.000 0.014 0.000 1.132 89 F HN 0.222 nan 8.300 nan 0.000 0.587 90 S N 2.835 118.644 115.700 0.182 0.000 2.645 90 S HA 0.249 4.702 4.470 -0.029 0.000 0.266 90 S C 0.901 175.550 174.600 0.081 0.000 1.258 90 S CA -0.839 57.414 58.200 0.089 0.000 0.990 90 S CB 0.964 64.194 63.200 0.051 0.000 0.967 90 S HN 0.655 nan 8.310 nan 0.000 0.556 91 L N 0.688 121.940 121.223 0.049 0.000 2.046 91 L HA -0.001 4.321 4.340 -0.029 0.000 0.208 91 L C 2.528 179.411 176.870 0.022 0.000 1.077 91 L CA 2.306 57.168 54.840 0.036 0.000 0.747 91 L CB -1.178 40.894 42.059 0.022 0.000 0.896 91 L HN 0.972 nan 8.230 nan 0.000 0.432 92 E N -0.751 119.459 120.200 0.016 0.000 2.051 92 E HA -0.195 4.138 4.350 -0.029 0.000 0.192 92 E C 2.029 178.621 176.600 -0.013 0.000 0.991 92 E CA 2.185 58.587 56.400 0.003 0.000 0.799 92 E CB -0.610 29.095 29.700 0.010 0.000 0.748 92 E HN 0.516 nan 8.360 nan 0.000 0.449 93 T N -0.280 114.268 114.554 -0.011 0.000 2.720 93 T HA -0.189 4.143 4.350 -0.029 0.000 0.268 93 T C 2.045 176.691 174.700 -0.091 0.000 1.037 93 T CA 1.448 63.507 62.100 -0.068 0.000 1.144 93 T CB -0.693 68.136 68.868 -0.065 0.000 0.864 93 T HN 0.294 nan 8.240 nan 0.000 0.444 94 C N 1.086 120.362 119.300 -0.039 0.000 2.435 94 C HA 0.025 4.467 4.460 -0.029 0.000 0.279 94 C C 2.852 177.837 174.990 -0.008 0.000 1.321 94 C CA 0.306 59.311 59.018 -0.021 0.000 1.752 94 C CB -1.011 26.752 27.740 0.037 0.000 1.959 94 C HN 0.527 nan 8.230 nan 0.000 0.500 95 R N 0.612 121.106 120.500 -0.010 0.000 2.092 95 R HA -0.022 4.301 4.340 -0.029 0.000 0.231 95 R C 1.939 178.224 176.300 -0.025 0.000 1.119 95 R CA 1.289 57.383 56.100 -0.011 0.000 0.970 95 R CB -0.265 30.027 30.300 -0.014 0.000 0.864 95 R HN 0.550 nan 8.270 nan 0.000 0.440 96 I N 0.320 120.863 120.570 -0.044 0.000 2.315 96 I HA -0.259 3.893 4.170 -0.029 0.000 0.248 96 I C 2.301 178.390 176.117 -0.046 0.000 1.117 96 I CA 1.210 62.475 61.300 -0.058 0.000 1.404 96 I CB -0.217 37.732 38.000 -0.085 0.000 1.071 96 I HN 0.174 nan 8.210 nan 0.000 0.419 97 M N 0.402 119.974 119.600 -0.046 0.000 2.108 97 M HA -0.214 4.249 4.480 -0.029 0.000 0.261 97 M C 2.387 178.705 176.300 0.029 0.000 1.066 97 M CA 2.029 57.322 55.300 -0.011 0.000 1.107 97 M CB -0.376 32.213 32.600 -0.019 0.000 1.356 97 M HN 0.186 nan 8.290 nan 0.000 0.406 98 I N 0.011 120.600 120.570 0.031 0.000 2.179 98 I HA -0.250 3.902 4.170 -0.029 0.000 0.242 98 I C 2.732 178.861 176.117 0.020 0.000 1.088 98 I CA 1.204 62.532 61.300 0.045 0.000 1.357 98 I CB -0.603 37.423 38.000 0.044 0.000 1.051 98 I HN 0.261 nan 8.210 nan 0.000 0.409 99 A N 0.569 123.387 122.820 -0.002 0.000 1.908 99 A HA -0.290 4.013 4.320 -0.029 0.000 0.218 99 A C 2.418 179.994 177.584 -0.013 0.000 1.181 99 A CA 1.976 54.001 52.037 -0.019 0.000 0.627 99 A CB -0.726 18.246 19.000 -0.046 0.000 0.818 99 A HN 0.480 nan 8.150 nan 0.000 0.445 100 M N -1.443 118.158 119.600 0.001 0.000 2.149 100 M HA -0.125 4.337 4.480 -0.029 0.000 0.261 100 M C 0.536 176.854 176.300 0.029 0.000 1.064 100 M CA 1.620 56.935 55.300 0.025 0.000 1.102 100 M CB 0.008 32.635 32.600 0.045 0.000 1.369 100 M HN 0.284 nan 8.290 nan 0.000 0.408 101 L N -0.432 120.805 121.223 0.024 0.000 2.808 101 L HA 0.213 4.535 4.340 -0.029 0.000 0.246 101 L C 0.072 176.937 176.870 -0.009 0.000 1.153 101 L CA 0.315 55.165 54.840 0.017 0.000 0.956 101 L CB -0.221 41.860 42.059 0.036 0.000 1.270 101 L HN 0.040 nan 8.230 nan 0.000 0.528 102 D N 0.461 120.840 120.400 -0.036 0.000 2.600 102 D HA 0.048 4.671 4.640 -0.029 0.000 0.226 102 D C 1.429 177.591 176.300 -0.229 0.000 1.119 102 D CA 0.172 54.121 54.000 -0.086 0.000 1.051 102 D CB 0.379 41.141 40.800 -0.063 0.000 1.106 102 D HN 0.144 nan 8.370 nan 0.000 0.491 103 R N 0.719 121.119 120.500 -0.167 0.000 2.148 103 R HA -0.046 4.276 4.340 -0.029 0.000 0.223 103 R C 0.846 176.988 176.300 -0.263 0.000 1.088 103 R CA 0.965 56.941 56.100 -0.207 0.000 0.985 103 R CB 0.198 30.453 30.300 -0.074 0.000 0.880 103 R HN 0.388 nan 8.270 nan 0.000 0.451 104 D N -0.536 119.769 120.400 -0.159 0.000 2.342 104 D HA -0.049 4.574 4.640 -0.029 0.000 0.221 104 D C -0.444 175.874 176.300 0.030 0.000 1.101 104 D CA -0.208 53.768 54.000 -0.041 0.000 0.837 104 D CB -0.166 40.645 40.800 0.017 0.000 0.938 104 D HN 0.155 nan 8.370 nan 0.000 0.508 105 H N 0.897 119.986 119.070 0.031 0.000 2.631 105 H HA -0.129 4.408 4.556 -0.032 0.000 0.322 105 H C 0.700 176.039 175.328 0.018 0.000 1.035 105 H CA 1.290 57.350 56.048 0.020 0.000 1.070 105 H CB -2.010 27.763 29.762 0.017 0.000 1.622 105 H HN 0.475 nan 8.280 nan 0.000 0.373 106 T N -3.976 110.630 114.554 0.087 0.000 3.009 106 T HA 0.373 4.706 4.350 -0.029 0.000 0.267 106 T C 1.624 176.354 174.700 0.049 0.000 0.942 106 T CA 0.722 62.862 62.100 0.066 0.000 0.883 106 T CB 0.960 69.861 68.868 0.056 0.000 1.192 106 T HN 0.972 nan 8.240 nan 0.000 0.524 107 G N 1.666 110.493 108.800 0.044 0.000 2.143 107 G HA2 -0.227 3.715 3.960 -0.029 0.000 0.248 107 G HA3 -0.227 3.715 3.960 -0.029 0.000 0.248 107 G C -0.148 174.774 174.900 0.037 0.000 0.991 107 G CA 0.504 45.624 45.100 0.033 0.000 0.689 107 G HN 0.730 nan 8.290 nan 0.000 0.522 108 K N -1.008 119.421 120.400 0.048 0.000 2.444 108 K HA 0.794 5.096 4.320 -0.029 0.000 0.252 108 K C -0.478 176.179 176.600 0.094 0.000 0.993 108 K CA -0.966 55.359 56.287 0.064 0.000 0.847 108 K CB 2.105 34.639 32.500 0.058 0.000 1.340 108 K HN 0.150 nan 8.250 nan 0.000 0.446 109 M N 0.928 120.615 119.600 0.144 0.000 2.326 109 M HA 0.403 4.866 4.480 -0.029 0.000 0.292 109 M C -0.741 175.752 176.300 0.321 0.000 1.081 109 M CA -0.428 54.996 55.300 0.207 0.000 0.919 109 M CB 1.891 34.641 32.600 0.249 0.000 1.634 109 M HN 0.797 nan 8.290 nan 0.000 0.451 110 G N 1.644 110.604 108.800 0.267 0.000 2.547 110 G HA2 0.294 4.236 3.960 -0.029 0.000 0.291 110 G HA3 0.294 4.236 3.960 -0.029 0.000 0.291 110 G C -0.139 174.877 174.900 0.194 0.000 1.211 110 G CA -0.478 44.811 45.100 0.314 0.000 0.950 110 G HN 0.826 nan 8.290 nan 0.000 0.504 111 F N 0.366 120.180 119.950 -0.227 0.000 2.171 111 F HA -0.117 4.392 4.527 -0.030 0.000 0.300 111 F C 2.435 178.126 175.800 -0.181 0.000 1.090 111 F CA 1.518 59.133 58.000 -0.643 0.000 1.293 111 F CB -0.019 38.632 39.000 -0.582 0.000 1.013 111 F HN 0.329 nan 8.300 nan 0.000 0.486 112 N N 0.655 119.268 118.700 -0.145 0.000 2.104 112 N HA -0.172 4.550 4.740 -0.029 0.000 0.190 112 N C 2.044 177.447 175.510 -0.178 0.000 1.024 112 N CA 1.552 54.486 53.050 -0.193 0.000 0.853 112 N CB -0.766 37.685 38.487 -0.060 0.000 1.008 112 N HN 0.396 nan 8.380 nan 0.000 0.424 113 A N 0.493 123.273 122.820 -0.067 0.000 1.898 113 A HA -0.117 4.186 4.320 -0.029 0.000 0.216 113 A C 2.087 179.657 177.584 -0.024 0.000 1.181 113 A CA 0.831 52.856 52.037 -0.020 0.000 0.620 113 A CB -0.899 18.132 19.000 0.053 0.000 0.819 113 A HN 0.291 nan 8.150 nan 0.000 0.442 114 F N 0.926 120.775 119.950 -0.169 0.000 2.171 114 F HA -0.157 4.351 4.527 -0.032 0.000 0.300 114 F C 2.013 177.696 175.800 -0.195 0.000 1.090 114 F CA 2.044 59.971 58.000 -0.123 0.000 1.293 114 F CB -0.195 38.715 39.000 -0.150 0.000 1.013 114 F HN 0.148 nan 8.300 nan 0.000 0.486 115 K N 0.235 120.334 120.400 -0.502 0.000 2.057 115 K HA -0.189 4.113 4.320 -0.029 0.000 0.207 115 K C 2.012 178.458 176.600 -0.257 0.000 1.049 115 K CA 1.923 57.928 56.287 -0.470 0.000 0.931 115 K CB -0.304 31.885 32.500 -0.519 0.000 0.714 115 K HN 0.370 nan 8.250 nan 0.000 0.440 116 E N 0.571 120.643 120.200 -0.213 0.000 2.077 116 E HA -0.198 4.135 4.350 -0.029 0.000 0.193 116 E C 2.001 178.495 176.600 -0.176 0.000 0.989 116 E CA 0.904 57.211 56.400 -0.155 0.000 0.800 116 E CB -0.078 29.557 29.700 -0.108 0.000 0.746 116 E HN 0.118 nan 8.360 nan 0.000 0.452 117 L N 1.026 122.140 121.223 -0.182 0.000 2.017 117 L HA -0.178 4.144 4.340 -0.029 0.000 0.208 117 L C 2.086 178.820 176.870 -0.226 0.000 1.073 117 L CA 1.745 56.483 54.840 -0.170 0.000 0.745 117 L CB -0.598 41.394 42.059 -0.112 0.000 0.894 117 L HN 0.355 nan 8.230 nan 0.000 0.432 118 W N 0.359 121.329 121.300 -0.549 0.000 2.321 118 W HA -0.316 4.326 4.660 -0.031 0.000 0.306 118 W C 2.172 178.537 176.519 -0.256 0.000 1.217 118 W CA 2.235 59.316 57.345 -0.441 0.000 1.257 118 W CB -0.236 28.897 29.460 -0.544 0.000 1.145 118 W HN 0.413 nan 8.180 nan 0.000 0.509 119 A N 0.772 123.486 122.820 -0.177 0.000 1.877 119 A HA -0.075 4.227 4.320 -0.029 0.000 0.216 119 A C 2.159 179.510 177.584 -0.389 0.000 1.186 119 A CA 2.650 54.547 52.037 -0.233 0.000 0.620 119 A CB -1.354 17.556 19.000 -0.150 0.000 0.822 119 A HN 0.307 nan 8.150 nan 0.000 0.443 120 A N -0.586 121.940 122.820 -0.490 0.000 1.877 120 A HA -0.007 4.295 4.320 -0.029 0.000 0.216 120 A C 2.025 179.025 177.584 -0.973 0.000 1.186 120 A CA 1.720 53.200 52.037 -0.928 0.000 0.620 120 A CB -0.618 17.739 19.000 -1.072 0.000 0.822 120 A HN 0.386 nan 8.150 nan 0.000 0.443 121 L N 0.289 121.225 121.223 -0.478 0.000 2.012 121 L HA -0.215 4.107 4.340 -0.029 0.000 0.210 121 L C 2.101 178.905 176.870 -0.111 0.000 1.073 121 L CA 2.263 57.048 54.840 -0.091 0.000 0.748 121 L CB -1.255 40.740 42.059 -0.106 0.000 0.891 121 L HN 0.427 nan 8.230 nan 0.000 0.431 122 N N -0.835 117.651 118.700 -0.357 0.000 2.149 122 N HA -0.162 4.561 4.740 -0.029 0.000 0.188 122 N C 1.803 177.239 175.510 -0.123 0.000 1.019 122 N CA 1.360 54.242 53.050 -0.279 0.000 0.857 122 N CB -0.261 37.989 38.487 -0.396 0.000 0.997 122 N HN 0.416 nan 8.380 nan 0.000 0.426 123 A N 0.063 122.757 122.820 -0.211 0.000 1.897 123 A HA -0.092 4.210 4.320 -0.029 0.000 0.215 123 A C 1.577 179.193 177.584 0.053 0.000 1.181 123 A CA 0.847 52.795 52.037 -0.148 0.000 0.620 123 A CB -0.714 18.099 19.000 -0.311 0.000 0.821 123 A HN 0.368 nan 8.150 nan 0.000 0.443 124 W N 0.438 121.819 121.300 0.134 0.000 2.402 124 W HA -0.050 4.596 4.660 -0.023 0.000 0.286 124 W C 2.204 178.948 176.519 0.375 0.000 1.221 124 W CA 1.198 58.709 57.345 0.276 0.000 1.257 124 W CB -0.660 28.944 29.460 0.241 0.000 1.120 124 W HN 0.455 nan 8.180 nan 0.000 0.551 125 K N 1.129 121.851 120.400 0.535 0.000 2.057 125 K HA -0.196 4.107 4.320 -0.029 0.000 0.207 125 K C 1.706 178.507 176.600 0.335 0.000 1.049 125 K CA 1.832 58.426 56.287 0.512 0.000 0.931 125 K CB -0.143 32.571 32.500 0.357 0.000 0.714 125 K HN 0.089 nan 8.250 nan 0.000 0.440 126 E N 0.345 120.675 120.200 0.218 0.000 2.077 126 E HA -0.178 4.154 4.350 -0.029 0.000 0.193 126 E C 1.927 178.626 176.600 0.165 0.000 0.989 126 E CA 1.082 57.568 56.400 0.144 0.000 0.800 126 E CB -0.120 29.630 29.700 0.084 0.000 0.746 126 E HN 0.357 nan 8.360 nan 0.000 0.452 127 N N 0.806 119.645 118.700 0.231 0.000 2.043 127 N HA -0.175 4.548 4.740 -0.029 0.000 0.193 127 N C 1.700 177.291 175.510 0.135 0.000 1.037 127 N CA 0.946 54.130 53.050 0.224 0.000 0.851 127 N CB -0.586 38.128 38.487 0.378 0.000 1.027 127 N HN 0.099 nan 8.380 nan 0.000 0.422 128 F N 1.518 121.430 119.950 -0.063 0.000 2.091 128 F HA -0.109 4.401 4.527 -0.028 0.000 0.299 128 F C 2.344 178.069 175.800 -0.125 0.000 1.103 128 F CA 1.425 59.232 58.000 -0.322 0.000 1.228 128 F CB -0.194 38.607 39.000 -0.332 0.000 0.984 128 F HN -0.041 nan 8.300 nan 0.000 0.477 129 M N -1.077 118.616 119.600 0.155 0.000 2.476 129 M HA -0.086 4.377 4.480 -0.029 0.000 0.262 129 M C 0.804 177.100 176.300 -0.006 0.000 1.079 129 M CA 1.471 56.828 55.300 0.095 0.000 1.104 129 M CB -0.034 32.655 32.600 0.147 0.000 1.409 129 M HN -0.001 nan 8.290 nan 0.000 0.467 130 T N -1.548 113.003 114.554 -0.005 0.000 3.145 130 T HA 0.192 4.524 4.350 -0.029 0.000 0.281 130 T C 0.887 175.572 174.700 -0.024 0.000 1.003 130 T CA -0.062 62.032 62.100 -0.010 0.000 0.901 130 T CB 0.255 69.136 68.868 0.023 0.000 1.112 130 T HN 0.290 nan 8.240 nan 0.000 0.535 131 V N -1.988 117.883 119.914 -0.071 0.000 3.159 131 V HA 0.432 4.535 4.120 -0.029 0.000 0.333 131 V C -0.137 175.877 176.094 -0.133 0.000 1.424 131 V CA -0.632 61.636 62.300 -0.054 0.000 1.125 131 V CB 0.183 32.017 31.823 0.019 0.000 1.075 131 V HN 0.113 nan 8.190 nan 0.000 0.482 138 T N -1.931 112.580 114.554 -0.071 0.000 2.681 138 T HA 0.874 5.207 4.350 -0.029 0.000 0.296 138 T C -0.003 174.591 174.700 -0.176 0.000 1.157 138 T CA -0.304 61.737 62.100 -0.098 0.000 1.025 138 T CB 1.823 70.472 68.868 -0.365 0.000 1.441 138 T HN 1.620 nan 8.240 nan 0.000 0.504 139 V N -2.286 117.550 119.914 -0.131 0.000 3.145 139 V HA 0.833 4.936 4.120 -0.029 0.000 0.311 139 V C -0.769 175.297 176.094 -0.046 0.000 1.238 139 V CA -1.275 60.927 62.300 -0.163 0.000 1.066 139 V CB 1.312 33.022 31.823 -0.189 0.000 1.144 139 V HN 1.095 nan 8.190 nan 0.000 0.465 140 E N -1.235 118.961 120.200 -0.006 0.000 2.285 140 E HA 0.447 4.779 4.350 -0.029 0.000 0.254 140 E C 0.688 177.398 176.600 0.184 0.000 1.011 140 E CA -0.534 55.889 56.400 0.039 0.000 0.873 140 E CB 1.484 31.177 29.700 -0.013 0.000 1.229 140 E HN 0.784 nan 8.360 nan 0.000 0.422 141 H N -0.352 118.749 119.070 0.052 0.000 2.353 141 H HA -0.161 4.378 4.556 -0.027 0.000 0.300 141 H C 2.029 177.404 175.328 0.078 0.000 1.090 141 H CA 1.007 57.091 56.048 0.059 0.000 1.327 141 H CB 0.144 29.934 29.762 0.047 0.000 1.383 141 H HN 0.496 nan 8.280 nan 0.000 0.508 142 H N 1.576 120.726 119.070 0.134 0.000 2.387 142 H HA -0.092 4.447 4.556 -0.029 0.000 0.299 142 H C 1.519 176.882 175.328 0.058 0.000 1.090 142 H CA 1.480 57.572 56.048 0.072 0.000 1.332 142 H CB 0.263 30.048 29.762 0.039 0.000 1.386 142 H HN 0.541 nan 8.280 nan 0.000 0.516 143 E N -0.057 120.306 120.200 0.271 0.000 2.158 143 E HA -0.090 4.242 4.350 -0.029 0.000 0.191 143 E C 2.311 178.997 176.600 0.144 0.000 0.982 143 E CA 0.464 56.984 56.400 0.199 0.000 0.823 143 E CB 0.101 29.873 29.700 0.120 0.000 0.766 143 E HN 0.225 nan 8.360 nan 0.000 0.468 144 L N 1.454 122.761 121.223 0.140 0.000 2.027 144 L HA -0.121 4.202 4.340 -0.029 0.000 0.206 144 L C 2.165 179.055 176.870 0.033 0.000 1.074 144 L CA 1.671 56.586 54.840 0.126 0.000 0.745 144 L CB -0.200 41.922 42.059 0.105 0.000 0.898 144 L HN -0.112 nan 8.230 nan 0.000 0.433 145 R N -0.836 119.661 120.500 -0.006 0.000 2.096 145 R HA -0.247 4.076 4.340 -0.029 0.000 0.240 145 R C 2.348 178.621 176.300 -0.045 0.000 1.139 145 R CA 2.004 58.071 56.100 -0.054 0.000 0.952 145 R CB -0.509 29.731 30.300 -0.099 0.000 0.854 145 R HN 0.570 nan 8.270 nan 0.000 0.436 146 Q N 0.187 119.956 119.800 -0.052 0.000 2.014 146 Q HA -0.233 4.089 4.340 -0.029 0.000 0.207 146 Q C 2.083 178.115 176.000 0.053 0.000 0.993 146 Q CA 2.106 57.903 55.803 -0.011 0.000 0.850 146 Q CB -0.195 28.561 28.738 0.029 0.000 0.916 146 Q HN 0.418 nan 8.270 nan 0.000 0.417 147 A N 0.669 123.547 122.820 0.097 0.000 1.908 147 A HA -0.206 4.096 4.320 -0.029 0.000 0.218 147 A C 2.004 179.633 177.584 0.075 0.000 1.181 147 A CA 1.637 53.755 52.037 0.135 0.000 0.627 147 A CB -0.790 18.353 19.000 0.239 0.000 0.818 147 A HN 0.531 nan 8.150 nan 0.000 0.445 148 I N -0.526 120.048 120.570 0.006 0.000 2.179 148 I HA -0.212 3.940 4.170 -0.029 0.000 0.242 148 I C 2.731 178.933 176.117 0.142 0.000 1.088 148 I CA 1.210 62.506 61.300 -0.006 0.000 1.357 148 I CB -0.766 37.173 38.000 -0.102 0.000 1.051 148 I HN 0.405 nan 8.210 nan 0.000 0.409 149 G N 1.189 110.041 108.800 0.087 0.000 2.418 149 G HA2 -0.178 3.764 3.960 -0.029 0.000 0.217 149 G HA3 -0.178 3.764 3.960 -0.029 0.000 0.217 149 G C 1.707 176.667 174.900 0.099 0.000 1.158 149 G CA 0.406 45.561 45.100 0.092 0.000 0.771 149 G HN 0.269 nan 8.290 nan 0.000 0.545 150 L N -0.011 121.270 121.223 0.097 0.000 2.127 150 L HA -0.025 4.297 4.340 -0.029 0.000 0.211 150 L C 2.735 179.670 176.870 0.109 0.000 1.089 150 L CA 0.800 55.697 54.840 0.095 0.000 0.757 150 L CB -0.344 41.780 42.059 0.108 0.000 0.899 150 L HN 0.256 nan 8.230 nan 0.000 0.434 151 M N -0.525 119.178 119.600 0.171 0.000 2.682 151 M HA 0.064 4.526 4.480 -0.029 0.000 0.235 151 M C 1.361 177.646 176.300 -0.024 0.000 1.114 151 M CA 0.831 56.243 55.300 0.186 0.000 1.053 151 M CB -0.062 32.779 32.600 0.402 0.000 1.599 151 M HN 0.472 nan 8.290 nan 0.000 0.520 152 G N -0.255 108.526 108.800 -0.032 0.000 2.175 152 G HA2 -0.267 3.675 3.960 -0.029 0.000 0.244 152 G HA3 -0.267 3.675 3.960 -0.029 0.000 0.244 152 G C -0.296 174.474 174.900 -0.217 0.000 0.982 152 G CA -0.473 44.534 45.100 -0.154 0.000 0.641 152 G HN 0.493 nan 8.290 nan 0.000 0.527 153 Y N 0.714 121.010 120.300 -0.005 0.000 2.393 153 Y HA 0.629 5.164 4.550 -0.025 0.000 0.338 153 Y C 1.062 176.947 175.900 -0.025 0.000 1.029 153 Y CA -0.749 57.338 58.100 -0.022 0.000 1.239 153 Y CB 0.911 39.349 38.460 -0.037 0.000 1.170 153 Y HN -0.005 nan 8.280 nan 0.000 0.515 154 R N 5.710 126.263 120.500 0.090 0.000 2.471 154 R HA 0.395 4.718 4.340 -0.029 0.000 0.292 154 R C -1.551 174.772 176.300 0.038 0.000 1.192 154 R CA -0.198 55.930 56.100 0.046 0.000 1.257 154 R CB -0.601 29.709 30.300 0.016 0.000 1.130 154 R HN 0.817 nan 8.270 nan 0.000 0.558 155 L N 1.131 122.376 121.223 0.035 0.000 2.332 155 L HA 0.513 4.835 4.340 -0.029 0.000 0.269 155 L C 0.917 177.783 176.870 -0.006 0.000 1.016 155 L CA -1.062 53.782 54.840 0.007 0.000 0.809 155 L CB 1.571 43.626 42.059 -0.006 0.000 1.280 155 L HN 0.437 nan 8.230 nan 0.000 0.447 156 S N -0.289 115.403 115.700 -0.014 0.000 2.600 156 S HA 0.234 4.686 4.470 -0.029 0.000 0.265 156 S C -2.030 172.558 174.600 -0.020 0.000 1.325 156 S CA -0.928 57.264 58.200 -0.014 0.000 1.002 156 S CB 0.982 64.173 63.200 -0.014 0.000 0.921 156 S HN 0.405 nan 8.310 nan 0.000 0.554 157 P HA -0.182 nan 4.420 nan 0.000 0.215 157 P C 1.858 179.143 177.300 -0.025 0.000 1.153 157 P CA 1.306 64.394 63.100 -0.020 0.000 0.853 157 P CB -0.067 31.625 31.700 -0.013 0.000 0.788 158 Q N -1.063 118.724 119.800 -0.023 0.000 2.084 158 Q HA -0.114 4.208 4.340 -0.029 0.000 0.202 158 Q C 1.745 177.723 176.000 -0.036 0.000 0.978 158 Q CA 1.938 57.725 55.803 -0.026 0.000 0.844 158 Q CB -2.188 26.538 28.738 -0.020 0.000 0.898 158 Q HN 0.165 nan 8.270 nan 0.000 0.426 159 T N 2.264 116.796 114.554 -0.037 0.000 2.746 159 T HA -0.028 4.305 4.350 -0.029 0.000 0.267 159 T C 1.871 176.535 174.700 -0.059 0.000 1.039 159 T CA 0.751 62.823 62.100 -0.047 0.000 1.142 159 T CB -0.057 68.784 68.868 -0.045 0.000 0.866 159 T HN 0.098 nan 8.240 nan 0.000 0.444 160 L N 1.096 122.286 121.223 -0.055 0.000 2.093 160 L HA -0.063 4.259 4.340 -0.029 0.000 0.208 160 L C 2.666 179.493 176.870 -0.072 0.000 1.085 160 L CA 1.763 56.565 54.840 -0.064 0.000 0.755 160 L CB -1.620 40.406 42.059 -0.055 0.000 0.904 160 L HN 0.325 nan 8.230 nan 0.000 0.435 161 T N -0.995 113.520 114.554 -0.065 0.000 2.777 161 T HA -0.138 4.195 4.350 -0.029 0.000 0.266 161 T C 1.830 176.475 174.700 -0.091 0.000 1.040 161 T CA 1.747 63.801 62.100 -0.077 0.000 1.141 161 T CB -0.134 68.703 68.868 -0.052 0.000 0.868 161 T HN 0.320 nan 8.240 nan 0.000 0.444 162 T N 2.228 116.735 114.554 -0.077 0.000 2.788 162 T HA 0.018 4.351 4.350 -0.029 0.000 0.268 162 T C 1.958 176.593 174.700 -0.108 0.000 1.044 162 T CA 0.905 62.953 62.100 -0.086 0.000 1.139 162 T CB -0.380 68.445 68.868 -0.071 0.000 0.867 162 T HN 0.333 nan 8.240 nan 0.000 0.454 163 I N 0.669 121.183 120.570 -0.093 0.000 2.202 163 I HA -0.131 4.022 4.170 -0.029 0.000 0.242 163 I C 2.460 178.551 176.117 -0.043 0.000 1.091 163 I CA 0.919 62.175 61.300 -0.073 0.000 1.368 163 I CB -0.440 37.523 38.000 -0.060 0.000 1.058 163 I HN 0.082 nan 8.210 nan 0.000 0.410 164 V N 0.901 120.770 119.914 -0.076 0.000 2.407 164 V HA -0.270 3.833 4.120 -0.029 0.000 0.248 164 V C 2.330 178.321 176.094 -0.172 0.000 1.055 164 V CA 1.764 63.994 62.300 -0.116 0.000 1.049 164 V CB -0.681 31.002 31.823 -0.234 0.000 0.662 164 V HN 0.380 nan 8.190 nan 0.000 0.455 165 K N -0.371 119.923 120.400 -0.177 0.000 2.283 165 K HA -0.132 4.171 4.320 -0.029 0.000 0.202 165 K C 2.340 178.855 176.600 -0.141 0.000 1.048 165 K CA 0.847 57.045 56.287 -0.149 0.000 0.948 165 K CB -0.141 32.291 32.500 -0.113 0.000 0.742 165 K HN 0.331 nan 8.250 nan 0.000 0.458 166 R N -0.137 120.229 120.500 -0.223 0.000 2.090 166 R HA -0.112 4.210 4.340 -0.029 0.000 0.228 166 R C 1.172 177.230 176.300 -0.403 0.000 1.110 166 R CA 1.393 57.268 56.100 -0.376 0.000 0.973 166 R CB 0.098 30.025 30.300 -0.623 0.000 0.869 166 R HN 0.191 nan 8.270 nan 0.000 0.440 167 Y N -0.511 119.769 120.300 -0.034 0.000 2.507 167 Y HA 0.227 4.760 4.550 -0.027 0.000 0.263 167 Y C 1.028 176.955 175.900 0.045 0.000 1.093 167 Y CA 0.025 58.130 58.100 0.008 0.000 1.285 167 Y CB 0.028 38.489 38.460 0.001 0.000 1.115 167 Y HN -0.086 nan 8.280 nan 0.000 0.533 168 S N 1.727 117.511 115.700 0.139 0.000 2.563 168 S HA 0.151 4.603 4.470 -0.029 0.000 0.294 168 S C -0.208 174.489 174.600 0.161 0.000 1.279 168 S CA -0.208 58.089 58.200 0.162 0.000 1.069 168 S CB 0.114 63.383 63.200 0.114 0.000 0.828 168 S HN 0.208 nan 8.310 nan 0.000 0.497 169 K N 3.711 124.208 120.400 0.162 0.000 2.637 169 K HA 0.371 4.673 4.320 -0.029 0.000 0.248 169 K C -0.409 176.240 176.600 0.081 0.000 0.971 169 K CA -0.250 56.116 56.287 0.131 0.000 0.858 169 K CB 0.065 32.675 32.500 0.183 0.000 1.170 169 K HN 0.774 nan 8.250 nan 0.000 0.443 170 N N 3.309 122.050 118.700 0.067 0.000 2.735 170 N HA -0.216 4.507 4.740 -0.029 0.000 0.248 170 N C 0.520 176.014 175.510 -0.026 0.000 1.083 170 N CA 1.395 54.457 53.050 0.021 0.000 0.703 170 N CB -1.243 37.252 38.487 0.014 0.000 1.005 170 N HN 1.036 nan 8.380 nan 0.000 0.550 171 G N -1.598 107.205 108.800 0.005 0.000 2.155 171 G HA2 -0.390 3.553 3.960 -0.029 0.000 0.257 171 G HA3 -0.390 3.553 3.960 -0.029 0.000 0.257 171 G C 0.091 174.924 174.900 -0.111 0.000 0.983 171 G CA 0.750 45.726 45.100 -0.206 0.000 0.676 171 G HN 0.559 nan 8.290 nan 0.000 0.528 172 R N -1.057 119.441 120.500 -0.005 0.000 2.832 172 R HA 0.757 5.079 4.340 -0.029 0.000 0.271 172 R C -0.982 175.309 176.300 -0.015 0.000 0.996 172 R CA -1.016 55.048 56.100 -0.059 0.000 0.977 172 R CB 1.349 31.520 30.300 -0.215 0.000 1.168 172 R HN 0.109 nan 8.270 nan 0.000 0.482 173 I N 1.766 122.325 120.570 -0.020 0.000 2.410 173 I HA 0.263 4.415 4.170 -0.029 0.000 0.286 173 I C -0.524 175.629 176.117 0.061 0.000 1.009 173 I CA -0.308 61.040 61.300 0.080 0.000 1.111 173 I CB 0.988 39.103 38.000 0.192 0.000 1.262 173 I HN 0.348 nan 8.210 nan 0.000 0.443 174 F N 4.510 124.538 119.950 0.132 0.000 2.406 174 F HA 0.127 4.635 4.527 -0.031 0.000 0.327 174 F C 1.388 177.168 175.800 -0.035 0.000 1.153 174 F CA 0.090 58.137 58.000 0.079 0.000 1.218 174 F CB 0.346 39.373 39.000 0.046 0.000 1.215 174 F HN 0.467 nan 8.300 nan 0.000 0.570 175 F N 1.694 121.511 119.950 -0.222 0.000 2.091 175 F HA -0.286 4.227 4.527 -0.024 0.000 0.299 175 F C 2.179 177.833 175.800 -0.243 0.000 1.103 175 F CA 2.299 59.835 58.000 -0.773 0.000 1.228 175 F CB -0.593 37.857 39.000 -0.917 0.000 0.984 175 F HN 0.601 nan 8.300 nan 0.000 0.477 176 D N -0.119 120.177 120.400 -0.173 0.000 2.123 176 D HA -0.205 4.417 4.640 -0.029 0.000 0.196 176 D C 1.795 177.999 176.300 -0.159 0.000 0.992 176 D CA 1.913 55.841 54.000 -0.121 0.000 0.833 176 D CB -0.330 40.470 40.800 -0.001 0.000 0.954 176 D HN 0.307 nan 8.370 nan 0.000 0.455 177 D N -1.159 119.169 120.400 -0.121 0.000 2.183 177 D HA -0.155 4.467 4.640 -0.029 0.000 0.203 177 D C 1.736 177.732 176.300 -0.508 0.000 0.969 177 D CA 0.551 54.354 54.000 -0.328 0.000 0.842 177 D CB -0.471 40.249 40.800 -0.133 0.000 0.957 177 D HN 0.390 nan 8.370 nan 0.000 0.484 178 Y N 1.663 121.729 120.300 -0.389 0.000 2.145 178 Y HA -0.238 4.295 4.550 -0.028 0.000 0.286 178 Y C 2.209 177.834 175.900 -0.457 0.000 1.145 178 Y CA 1.309 59.214 58.100 -0.324 0.000 1.148 178 Y CB -0.248 38.148 38.460 -0.108 0.000 0.981 178 Y HN -0.227 nan 8.280 nan 0.000 0.507 179 V N 0.473 120.179 119.914 -0.346 0.000 2.358 179 V HA -0.300 3.803 4.120 -0.029 0.000 0.246 179 V C 2.681 178.425 176.094 -0.583 0.000 1.047 179 V CA 1.652 63.662 62.300 -0.483 0.000 1.035 179 V CB -1.540 30.055 31.823 -0.380 0.000 0.658 179 V HN 0.584 nan 8.190 nan 0.000 0.452 180 A N -0.966 121.570 122.820 -0.475 0.000 1.908 180 A HA -0.325 3.977 4.320 -0.029 0.000 0.218 180 A C 2.435 179.740 177.584 -0.465 0.000 1.181 180 A CA 2.282 54.077 52.037 -0.403 0.000 0.627 180 A CB -1.296 17.520 19.000 -0.308 0.000 0.818 180 A HN 0.599 nan 8.150 nan 0.000 0.445 181 C N -1.039 117.877 119.300 -0.639 0.000 2.413 181 C HA -0.176 4.267 4.460 -0.029 0.000 0.276 181 C C 2.958 177.599 174.990 -0.583 0.000 1.236 181 C CA 1.184 59.870 59.018 -0.554 0.000 1.735 181 C CB -1.727 25.636 27.740 -0.628 0.000 2.031 181 C HN 0.705 nan 8.230 nan 0.000 0.474 182 C N -0.076 118.734 119.300 -0.815 0.000 2.432 182 C HA -0.073 4.369 4.460 -0.029 0.000 0.277 182 C C 2.656 177.164 174.990 -0.802 0.000 1.249 182 C CA 1.439 59.856 59.018 -1.001 0.000 1.725 182 C CB -1.330 25.300 27.740 -1.851 0.000 2.028 182 C HN 0.577 nan 8.230 nan 0.000 0.477 183 V N 0.894 120.357 119.914 -0.752 0.000 2.358 183 V HA -0.207 3.896 4.120 -0.029 0.000 0.246 183 V C 2.503 178.472 176.094 -0.209 0.000 1.047 183 V CA 2.015 64.082 62.300 -0.388 0.000 1.035 183 V CB -0.650 30.994 31.823 -0.299 0.000 0.658 183 V HN 0.555 nan 8.190 nan 0.000 0.452 184 K N -0.533 119.730 120.400 -0.229 0.000 2.097 184 K HA -0.149 4.154 4.320 -0.029 0.000 0.205 184 K C 2.124 178.649 176.600 -0.125 0.000 1.050 184 K CA 1.099 57.301 56.287 -0.142 0.000 0.938 184 K CB -0.139 32.293 32.500 -0.114 0.000 0.718 184 K HN 0.224 nan 8.250 nan 0.000 0.442 185 L N 1.582 122.679 121.223 -0.211 0.000 2.046 185 L HA -0.146 4.176 4.340 -0.029 0.000 0.208 185 L C 2.454 179.319 176.870 -0.008 0.000 1.077 185 L CA 1.665 56.356 54.840 -0.248 0.000 0.747 185 L CB -0.666 41.027 42.059 -0.610 0.000 0.896 185 L HN 0.179 nan 8.230 nan 0.000 0.432 186 R N -0.959 119.573 120.500 0.053 0.000 2.066 186 R HA -0.114 4.209 4.340 -0.029 0.000 0.232 186 R C 2.174 178.556 176.300 0.138 0.000 1.131 186 R CA 1.309 57.519 56.100 0.182 0.000 0.955 186 R CB -0.237 30.186 30.300 0.205 0.000 0.851 186 R HN 0.342 nan 8.270 nan 0.000 0.432 187 A N 1.315 124.180 122.820 0.074 0.000 1.858 187 A HA -0.140 4.163 4.320 -0.029 0.000 0.216 187 A C 2.228 179.889 177.584 0.129 0.000 1.190 187 A CA 1.347 53.429 52.037 0.075 0.000 0.617 187 A CB -0.684 18.321 19.000 0.008 0.000 0.827 187 A HN 0.357 nan 8.150 nan 0.000 0.443 188 L N -0.695 120.589 121.223 0.102 0.000 2.046 188 L HA -0.177 4.146 4.340 -0.029 0.000 0.208 188 L C 2.801 179.842 176.870 0.284 0.000 1.077 188 L CA 1.814 56.760 54.840 0.177 0.000 0.747 188 L CB -0.867 41.241 42.059 0.083 0.000 0.896 188 L HN 0.376 nan 8.230 nan 0.000 0.432 189 T N -1.177 113.510 114.554 0.223 0.000 2.777 189 T HA -0.162 4.170 4.350 -0.029 0.000 0.266 189 T C 1.423 176.287 174.700 0.274 0.000 1.040 189 T CA 1.359 63.605 62.100 0.242 0.000 1.141 189 T CB -0.232 68.782 68.868 0.243 0.000 0.868 189 T HN 0.294 nan 8.240 nan 0.000 0.444 190 D N 0.698 121.242 120.400 0.239 0.000 2.104 190 D HA -0.064 4.559 4.640 -0.029 0.000 0.194 190 D C 1.681 178.143 176.300 0.269 0.000 0.994 190 D CA 0.745 54.873 54.000 0.212 0.000 0.830 190 D CB -0.518 40.388 40.800 0.177 0.000 0.959 190 D HN 0.301 nan 8.370 nan 0.000 0.452 191 F N 0.561 120.609 119.950 0.164 0.000 2.095 191 F HA -0.199 4.317 4.527 -0.019 0.000 0.298 191 F C 2.101 178.064 175.800 0.272 0.000 1.104 191 F CA 1.061 59.172 58.000 0.186 0.000 1.232 191 F CB -0.637 38.457 39.000 0.157 0.000 0.987 191 F HN -0.070 nan 8.300 nan 0.000 0.475 192 F N 1.254 121.272 119.950 0.114 0.000 2.113 192 F HA -0.131 4.377 4.527 -0.033 0.000 0.297 192 F C 2.574 178.343 175.800 -0.051 0.000 1.103 192 F CA 2.206 60.251 58.000 0.075 0.000 1.248 192 F CB -0.733 38.377 39.000 0.183 0.000 0.999 192 F HN -0.036 nan 8.300 nan 0.000 0.475 193 K N 0.640 121.205 120.400 0.276 0.000 2.113 193 K HA -0.234 4.069 4.320 -0.029 0.000 0.208 193 K C 1.949 178.494 176.600 -0.092 0.000 1.047 193 K CA 1.805 58.166 56.287 0.124 0.000 0.928 193 K CB -0.151 32.435 32.500 0.143 0.000 0.716 193 K HN 0.276 nan 8.250 nan 0.000 0.446 194 K N -0.270 120.062 120.400 -0.113 0.000 2.283 194 K HA -0.115 4.188 4.320 -0.029 0.000 0.202 194 K C 1.907 178.252 176.600 -0.424 0.000 1.048 194 K CA 0.974 57.163 56.287 -0.163 0.000 0.948 194 K CB 0.056 32.523 32.500 -0.055 0.000 0.742 194 K HN 0.024 nan 8.250 nan 0.000 0.458 195 R N 0.699 120.806 120.500 -0.655 0.000 2.290 195 R HA 0.009 4.332 4.340 -0.029 0.000 0.197 195 R C 0.136 175.823 176.300 -1.021 0.000 0.913 195 R CA 0.403 55.927 56.100 -0.961 0.000 1.040 195 R CB 0.072 29.637 30.300 -1.225 0.000 0.992 195 R HN 0.042 nan 8.270 nan 0.000 0.500 196 D N 0.173 120.122 120.400 -0.752 0.000 2.619 196 D HA -0.001 4.622 4.640 -0.029 0.000 0.224 196 D C 0.561 176.670 176.300 -0.318 0.000 1.133 196 D CA 0.105 53.817 54.000 -0.481 0.000 1.017 196 D CB 0.023 40.665 40.800 -0.263 0.000 1.077 196 D HN 0.163 nan 8.370 nan 0.000 0.503 197 H N 1.870 120.849 119.070 -0.151 0.000 2.387 197 H HA -0.054 4.485 4.556 -0.028 0.000 0.299 197 H C 1.566 176.857 175.328 -0.062 0.000 1.090 197 H CA 0.869 56.859 56.048 -0.097 0.000 1.332 197 H CB 0.261 29.963 29.762 -0.099 0.000 1.386 197 H HN 0.421 nan 8.280 nan 0.000 0.516 198 L N 0.635 121.885 121.223 0.045 0.000 2.599 198 L HA -0.030 4.293 4.340 -0.029 0.000 0.230 198 L C 0.294 177.172 176.870 0.015 0.000 1.141 198 L CA 0.248 55.103 54.840 0.025 0.000 0.877 198 L CB -0.252 41.814 42.059 0.012 0.000 1.009 198 L HN 0.201 nan 8.230 nan 0.000 0.447 199 Q N 0.245 120.048 119.800 0.005 0.000 2.451 199 Q HA -0.234 4.089 4.340 -0.029 0.000 0.305 199 Q C 0.461 176.480 176.000 0.032 0.000 1.345 199 Q CA 0.164 55.980 55.803 0.021 0.000 0.854 199 Q CB -1.002 27.751 28.738 0.025 0.000 1.162 199 Q HN 0.526 nan 8.270 nan 0.000 0.440 200 Q N -1.018 118.802 119.800 0.033 0.000 2.319 200 Q HA 0.152 4.474 4.340 -0.029 0.000 0.202 200 Q C 1.426 177.472 176.000 0.077 0.000 0.896 200 Q CA 1.029 56.858 55.803 0.042 0.000 0.942 200 Q CB 1.024 29.778 28.738 0.027 0.000 1.083 200 Q HN 0.725 nan 8.270 nan 0.000 0.510 201 G N 1.268 110.145 108.800 0.128 0.000 2.136 201 G HA2 -0.238 3.704 3.960 -0.029 0.000 0.242 201 G HA3 -0.238 3.704 3.960 -0.029 0.000 0.242 201 G C 0.117 175.199 174.900 0.304 0.000 0.989 201 G CA 0.637 45.854 45.100 0.196 0.000 0.682 201 G HN 0.354 nan 8.290 nan 0.000 0.522 202 S N -0.920 114.933 115.700 0.254 0.000 2.570 202 S HA 0.971 5.424 4.470 -0.029 0.000 0.286 202 S C -0.351 174.226 174.600 -0.038 0.000 1.099 202 S CA 0.679 59.020 58.200 0.236 0.000 0.913 202 S CB 1.918 65.182 63.200 0.107 0.000 1.085 202 S HN 1.989 nan 8.310 nan 0.000 0.480 203 A N 2.749 125.467 122.820 -0.171 0.000 2.517 203 A HA 0.620 4.922 4.320 -0.029 0.000 0.297 203 A C -1.738 175.598 177.584 -0.414 0.000 1.050 203 A CA -0.749 50.948 52.037 -0.566 0.000 0.694 203 A CB 1.192 19.386 19.000 -1.342 0.000 1.277 203 A HN 0.711 nan 8.150 nan 0.000 0.400 204 D N 0.619 120.739 120.400 -0.466 0.000 2.304 204 D HA 0.653 5.276 4.640 -0.029 0.000 0.247 204 D C -1.065 174.908 176.300 -0.545 0.000 1.089 204 D CA 0.882 54.704 54.000 -0.297 0.000 0.910 204 D CB 0.735 41.418 40.800 -0.195 0.000 1.199 204 D HN 0.291 nan 8.370 nan 0.000 0.426 205 F N 0.701 120.623 119.950 -0.045 0.000 2.561 205 F HA 0.402 4.918 4.527 -0.018 0.000 0.313 205 F C 0.193 176.028 175.800 0.058 0.000 1.126 205 F CA -0.887 57.127 58.000 0.024 0.000 0.918 205 F CB 1.313 40.395 39.000 0.138 0.000 1.199 205 F HN 0.040 nan 8.300 nan 0.000 0.444 206 I N 3.793 124.515 120.570 0.253 0.000 2.428 206 I HA 0.073 4.225 4.170 -0.029 0.000 0.289 206 I C 1.103 177.403 176.117 0.304 0.000 1.019 206 I CA -0.341 61.085 61.300 0.210 0.000 1.351 206 I CB 1.137 39.223 38.000 0.144 0.000 1.412 206 I HN 0.790 nan 8.210 nan 0.000 0.513 207 Y N 4.727 125.115 120.300 0.146 0.000 2.029 207 Y HA -0.449 4.082 4.550 -0.032 0.000 0.269 207 Y C 2.071 178.104 175.900 0.222 0.000 1.201 207 Y CA 2.576 60.774 58.100 0.164 0.000 1.115 207 Y CB -0.007 38.507 38.460 0.090 0.000 0.945 207 Y HN 0.757 nan 8.280 nan 0.000 0.497 208 D N -0.576 119.836 120.400 0.019 0.000 2.149 208 D HA -0.229 4.394 4.640 -0.029 0.000 0.198 208 D C 1.764 178.056 176.300 -0.013 0.000 0.990 208 D CA 1.699 55.634 54.000 -0.108 0.000 0.839 208 D CB -0.363 40.447 40.800 0.016 0.000 0.948 208 D HN 0.552 nan 8.370 nan 0.000 0.460 209 D N -1.308 119.171 120.400 0.131 0.000 2.144 209 D HA -0.180 4.443 4.640 -0.029 0.000 0.200 209 D C 1.757 178.271 176.300 0.356 0.000 0.978 209 D CA 0.665 54.800 54.000 0.226 0.000 0.833 209 D CB -0.348 40.612 40.800 0.266 0.000 0.961 209 D HN 0.297 nan 8.370 nan 0.000 0.470 210 F N 0.761 120.844 119.950 0.222 0.000 2.102 210 F HA -0.081 4.430 4.527 -0.027 0.000 0.298 210 F C 1.994 177.776 175.800 -0.030 0.000 1.105 210 F CA 1.297 59.380 58.000 0.138 0.000 1.239 210 F CB -0.316 38.692 39.000 0.014 0.000 0.991 210 F HN -0.017 nan 8.300 nan 0.000 0.474 211 L N 0.045 121.196 121.223 -0.119 0.000 2.046 211 L HA -0.247 4.075 4.340 -0.029 0.000 0.208 211 L C 2.624 179.327 176.870 -0.278 0.000 1.077 211 L CA 1.902 56.573 54.840 -0.282 0.000 0.747 211 L CB -0.851 40.995 42.059 -0.355 0.000 0.896 211 L HN 0.341 nan 8.230 nan 0.000 0.432 212 Q N -0.117 119.571 119.800 -0.188 0.000 2.061 212 Q HA -0.185 4.138 4.340 -0.029 0.000 0.204 212 Q C 2.065 177.898 176.000 -0.279 0.000 0.984 212 Q CA 1.975 57.675 55.803 -0.173 0.000 0.846 212 Q CB -0.236 28.445 28.738 -0.095 0.000 0.902 212 Q HN 0.490 nan 8.270 nan 0.000 0.421 213 G N -0.191 108.357 108.800 -0.420 0.000 2.404 213 G HA2 -0.265 3.678 3.960 -0.029 0.000 0.215 213 G HA3 -0.265 3.678 3.960 -0.029 0.000 0.215 213 G C 1.517 175.876 174.900 -0.901 0.000 1.174 213 G CA 1.345 45.843 45.100 -1.003 0.000 0.780 213 G HN 0.580 nan 8.290 nan 0.000 0.537 214 T N -1.512 112.562 114.554 -0.800 0.000 2.995 214 T HA 0.064 4.397 4.350 -0.029 0.000 0.269 214 T C 2.283 176.756 174.700 -0.378 0.000 1.091 214 T CA 0.865 62.601 62.100 -0.606 0.000 1.128 214 T CB -0.087 68.322 68.868 -0.765 0.000 0.891 214 T HN 0.041 nan 8.240 nan 0.000 0.492 215 M N 1.095 120.501 119.600 -0.322 0.000 2.388 215 M HA 0.370 4.833 4.480 -0.029 0.000 0.265 215 M C 2.719 178.917 176.300 -0.170 0.000 1.088 215 M CA 0.938 56.117 55.300 -0.202 0.000 1.134 215 M CB -1.234 31.270 32.600 -0.160 0.000 1.384 215 M HN 0.499 nan 8.290 nan 0.000 0.447 216 A N 0.544 123.243 122.820 -0.201 0.000 1.897 216 A HA 0.035 4.337 4.320 -0.029 0.000 0.215 216 A C 1.540 179.042 177.584 -0.137 0.000 1.181 216 A CA 0.570 52.522 52.037 -0.142 0.000 0.620 216 A CB -0.414 18.509 19.000 -0.127 0.000 0.821 216 A HN 0.347 nan 8.150 nan 0.000 0.443 217 I N 0.000 120.453 120.570 -0.195 0.000 2.984 217 I HA 0.000 4.153 4.170 -0.029 0.000 0.288 217 I CA 0.000 61.206 61.300 -0.156 0.000 1.566 217 I CB 0.000 37.886 38.000 -0.191 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494