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_B DATA FIRST_RESID 53 DATA SEQUENCE SVYTYFSAVA GQDGEVDAEE LQRCLTQSGI NGTYSPFSLE TCRIMIAMLD DATA SEQUENCE RDHTGKMGFN AFKELWAALN AWKENFMTVD QDGSGTVEHH 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 0.000 174.601 174.600 0.002 0.000 1.055 53 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 53 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 54 V N 0.958 120.899 119.914 0.045 0.000 2.287 54 V HA -0.215 3.836 4.120 -0.114 0.000 0.248 54 V C 2.154 178.372 176.094 0.206 0.000 1.053 54 V CA 2.519 64.827 62.300 0.014 0.000 1.027 54 V CB -0.924 30.835 31.823 -0.107 0.000 0.646 54 V HN 0.750 nan 8.190 nan 0.000 0.447 55 Y N 1.473 121.784 120.300 0.018 0.000 2.274 55 Y HA -0.242 4.239 4.550 -0.115 0.000 0.290 55 Y C 2.613 178.389 175.900 -0.206 0.000 1.145 55 Y CA 1.978 59.893 58.100 -0.308 0.000 1.203 55 Y CB -0.664 37.472 38.460 -0.540 0.000 0.984 55 Y HN 0.284 nan 8.280 nan 0.000 0.533 56 T N -0.434 113.962 114.554 -0.263 0.000 2.708 56 T HA -0.241 4.041 4.350 -0.114 0.000 0.266 56 T C 1.575 176.041 174.700 -0.391 0.000 1.037 56 T CA 2.064 63.930 62.100 -0.390 0.000 1.146 56 T CB -0.740 67.862 68.868 -0.442 0.000 0.865 56 T HN 0.451 nan 8.240 nan 0.000 0.435 57 Y N -0.034 120.191 120.300 -0.126 0.000 2.181 57 Y HA -0.041 4.443 4.550 -0.111 0.000 0.288 57 Y C 2.199 177.992 175.900 -0.178 0.000 1.146 57 Y CA 0.895 58.934 58.100 -0.102 0.000 1.164 57 Y CB -0.454 37.992 38.460 -0.023 0.000 0.982 57 Y HN 0.151 nan 8.280 nan 0.000 0.515 58 F N 1.049 120.840 119.950 -0.265 0.000 2.075 58 F HA -0.269 4.187 4.527 -0.119 0.000 0.297 58 F C 2.687 178.224 175.800 -0.438 0.000 1.113 58 F CA 1.709 59.440 58.000 -0.448 0.000 1.218 58 F CB -0.675 38.016 39.000 -0.515 0.000 0.984 58 F HN 0.033 nan 8.300 nan 0.000 0.472 59 S N 0.531 115.936 115.700 -0.491 0.000 2.419 59 S HA -0.124 4.278 4.470 -0.114 0.000 0.233 59 S C 2.127 176.501 174.600 -0.375 0.000 1.016 59 S CA 0.697 58.573 58.200 -0.541 0.000 0.974 59 S CB -1.137 61.580 63.200 -0.804 0.000 0.786 59 S HN 0.451 nan 8.310 nan 0.000 0.492 60 A N 1.276 123.911 122.820 -0.308 0.000 2.067 60 A HA 0.164 4.416 4.320 -0.114 0.000 0.219 60 A C 2.265 179.737 177.584 -0.187 0.000 1.158 60 A CA 1.441 53.357 52.037 -0.202 0.000 0.661 60 A CB -0.615 18.306 19.000 -0.133 0.000 0.801 60 A HN 1.194 nan 8.150 nan 0.000 0.452 61 V N -4.824 114.934 119.914 -0.260 0.000 3.612 61 V HA 0.629 4.680 4.120 -0.114 0.000 0.268 61 V C 1.048 176.957 176.094 -0.308 0.000 1.365 61 V CA 0.060 62.219 62.300 -0.236 0.000 1.044 61 V CB -0.993 30.715 31.823 -0.192 0.000 0.820 61 V HN 0.535 nan 8.190 nan 0.000 0.444 62 A N 1.466 124.001 122.820 -0.477 0.000 2.507 62 A HA 0.578 4.830 4.320 -0.114 0.000 0.235 62 A C 1.006 178.448 177.584 -0.237 0.000 1.070 62 A CA 0.735 52.487 52.037 -0.476 0.000 0.768 62 A CB -0.420 18.218 19.000 -0.603 0.000 1.011 62 A HN 0.945 nan 8.150 nan 0.000 0.502 63 G N -0.875 107.828 108.800 -0.162 0.000 2.563 63 G HA2 0.363 4.254 3.960 -0.114 0.000 0.283 63 G HA3 0.363 4.254 3.960 -0.114 0.000 0.283 63 G C 0.538 175.402 174.900 -0.060 0.000 1.309 63 G CA -0.296 44.751 45.100 -0.090 0.000 1.022 63 G HN 0.660 nan 8.290 nan 0.000 0.501 64 Q N -0.228 119.550 119.800 -0.036 0.000 2.437 64 Q HA -0.084 4.188 4.340 -0.114 0.000 0.210 64 Q C 1.706 177.708 176.000 0.002 0.000 0.972 64 Q CA 1.270 57.063 55.803 -0.018 0.000 0.903 64 Q CB 0.017 28.747 28.738 -0.014 0.000 0.967 64 Q HN 0.760 nan 8.270 nan 0.000 0.486 65 D N -1.679 118.726 120.400 0.008 0.000 2.340 65 D HA 0.076 4.647 4.640 -0.114 0.000 0.220 65 D C 1.030 177.365 176.300 0.058 0.000 1.039 65 D CA 0.689 54.708 54.000 0.031 0.000 0.866 65 D CB -0.240 40.579 40.800 0.032 0.000 0.913 65 D HN 0.175 nan 8.370 nan 0.000 0.523 66 G N -0.207 108.623 108.800 0.050 0.000 2.143 66 G HA2 -0.289 3.602 3.960 -0.114 0.000 0.248 66 G HA3 -0.289 3.602 3.960 -0.114 0.000 0.248 66 G C -0.131 174.886 174.900 0.195 0.000 0.991 66 G CA 0.302 45.471 45.100 0.114 0.000 0.689 66 G HN 0.487 nan 8.290 nan 0.000 0.522 67 E N -1.337 118.917 120.200 0.091 0.000 2.378 67 E HA 0.670 4.951 4.350 -0.114 0.000 0.265 67 E C -0.097 176.469 176.600 -0.056 0.000 0.932 67 E CA -0.719 55.763 56.400 0.137 0.000 0.795 67 E CB 2.708 32.491 29.700 0.139 0.000 1.296 67 E HN 0.687 nan 8.360 nan 0.000 0.438 68 V N -1.044 118.853 119.914 -0.029 0.000 2.628 68 V HA 0.481 4.533 4.120 -0.114 0.000 0.306 68 V C -0.596 175.504 176.094 0.010 0.000 1.045 68 V CA -0.945 61.292 62.300 -0.106 0.000 0.905 68 V CB 1.445 33.151 31.823 -0.195 0.000 0.997 68 V HN 0.726 nan 8.190 nan 0.000 0.436 69 D N 3.913 124.308 120.400 -0.008 0.000 2.506 69 D HA 0.591 5.162 4.640 -0.114 0.000 0.272 69 D C 1.256 177.572 176.300 0.028 0.000 1.214 69 D CA -0.098 53.913 54.000 0.018 0.000 1.067 69 D CB 1.223 42.026 40.800 0.005 0.000 1.117 69 D HN 0.706 nan 8.370 nan 0.000 0.578 70 A N -0.260 122.579 122.820 0.031 0.000 1.908 70 A HA -0.229 4.023 4.320 -0.114 0.000 0.218 70 A C 1.924 179.530 177.584 0.036 0.000 1.181 70 A CA 1.883 53.942 52.037 0.037 0.000 0.627 70 A CB -0.951 18.064 19.000 0.025 0.000 0.818 70 A HN 0.610 nan 8.150 nan 0.000 0.445 71 E N 0.119 120.332 120.200 0.021 0.000 2.077 71 E HA -0.161 4.121 4.350 -0.114 0.000 0.193 71 E C 1.952 178.560 176.600 0.014 0.000 0.989 71 E CA 1.622 58.034 56.400 0.019 0.000 0.800 71 E CB -0.249 29.455 29.700 0.007 0.000 0.746 71 E HN 0.782 nan 8.360 nan 0.000 0.452 72 E N -0.022 120.173 120.200 -0.009 0.000 2.150 72 E HA -0.142 4.140 4.350 -0.114 0.000 0.193 72 E C 1.942 178.530 176.600 -0.020 0.000 0.985 72 E CA 0.510 56.884 56.400 -0.044 0.000 0.814 72 E CB -0.068 29.570 29.700 -0.104 0.000 0.752 72 E HN 0.101 nan 8.360 nan 0.000 0.466 73 L N 1.432 122.675 121.223 0.033 0.000 2.046 73 L HA -0.220 4.052 4.340 -0.114 0.000 0.208 73 L C 2.401 179.366 176.870 0.159 0.000 1.077 73 L CA 1.862 56.776 54.840 0.123 0.000 0.747 73 L CB -0.472 41.689 42.059 0.169 0.000 0.896 73 L HN 0.070 nan 8.230 nan 0.000 0.432 74 Q N -0.590 119.284 119.800 0.123 0.000 2.096 74 Q HA -0.300 3.971 4.340 -0.114 0.000 0.204 74 Q C 2.456 178.543 176.000 0.145 0.000 0.982 74 Q CA 2.065 57.958 55.803 0.151 0.000 0.850 74 Q CB -0.149 28.656 28.738 0.111 0.000 0.901 74 Q HN 0.517 nan 8.270 nan 0.000 0.422 75 R N -0.249 120.304 120.500 0.088 0.000 2.073 75 R HA -0.163 4.109 4.340 -0.114 0.000 0.234 75 R C 2.561 178.912 176.300 0.085 0.000 1.134 75 R CA 1.701 57.840 56.100 0.066 0.000 0.952 75 R CB -0.938 29.375 30.300 0.022 0.000 0.850 75 R HN 0.504 nan 8.270 nan 0.000 0.433 76 C N 0.206 119.556 119.300 0.084 0.000 2.413 76 C HA -0.046 4.346 4.460 -0.114 0.000 0.277 76 C C 2.450 177.562 174.990 0.204 0.000 1.228 76 C CA 0.880 59.965 59.018 0.112 0.000 1.731 76 C CB -1.111 26.655 27.740 0.044 0.000 2.042 76 C HN 0.626 nan 8.230 nan 0.000 0.468 77 L N 0.497 121.909 121.223 0.315 0.000 2.046 77 L HA -0.114 4.158 4.340 -0.114 0.000 0.208 77 L C 2.830 179.866 176.870 0.277 0.000 1.077 77 L CA 2.131 57.227 54.840 0.428 0.000 0.747 77 L CB -1.133 41.262 42.059 0.560 0.000 0.896 77 L HN 0.415 nan 8.230 nan 0.000 0.432 78 T N -0.856 113.819 114.554 0.201 0.000 2.708 78 T HA -0.227 4.055 4.350 -0.114 0.000 0.266 78 T C 1.879 176.600 174.700 0.034 0.000 1.037 78 T CA 1.315 63.478 62.100 0.105 0.000 1.146 78 T CB -0.210 68.712 68.868 0.091 0.000 0.865 78 T HN 0.386 nan 8.240 nan 0.000 0.435 79 Q N 1.101 120.916 119.800 0.025 0.000 2.170 79 Q HA -0.090 4.182 4.340 -0.114 0.000 0.203 79 Q C 2.642 178.483 176.000 -0.264 0.000 0.976 79 Q CA 1.559 57.354 55.803 -0.012 0.000 0.858 79 Q CB -0.290 28.509 28.738 0.102 0.000 0.907 79 Q HN 0.646 nan 8.270 nan 0.000 0.433 80 S N -0.577 114.840 115.700 -0.472 0.000 2.453 80 S HA -0.003 4.398 4.470 -0.114 0.000 0.231 80 S C 1.643 176.095 174.600 -0.247 0.000 1.005 80 S CA 0.648 58.325 58.200 -0.871 0.000 0.949 80 S CB -0.242 62.744 63.200 -0.356 0.000 0.774 80 S HN 0.545 nan 8.310 nan 0.000 0.510 81 G N 1.334 110.085 108.800 -0.081 0.000 2.168 81 G HA2 -0.306 3.585 3.960 -0.114 0.000 0.257 81 G HA3 -0.306 3.585 3.960 -0.114 0.000 0.257 81 G C 0.471 175.370 174.900 -0.002 0.000 0.997 81 G CA 0.447 45.529 45.100 -0.031 0.000 0.708 81 G HN 0.672 nan 8.290 nan 0.000 0.520 82 I N 1.094 121.716 120.570 0.087 0.000 2.423 82 I HA -0.235 3.866 4.170 -0.114 0.000 0.254 82 I C 2.438 178.533 176.117 -0.037 0.000 1.151 82 I CA 2.034 63.373 61.300 0.065 0.000 1.421 82 I CB -0.136 37.907 38.000 0.071 0.000 1.079 82 I HN 0.532 nan 8.210 nan 0.000 0.431 83 N N 1.017 119.663 118.700 -0.090 0.000 2.520 83 N HA -0.065 4.607 4.740 -0.114 0.000 0.185 83 N C 1.371 176.621 175.510 -0.433 0.000 1.068 83 N CA 1.009 53.907 53.050 -0.252 0.000 0.911 83 N CB -0.529 37.786 38.487 -0.287 0.000 0.961 83 N HN 0.513 nan 8.380 nan 0.000 0.446 84 G N 1.461 110.075 108.800 -0.310 0.000 2.629 84 G HA2 -0.464 3.428 3.960 -0.114 0.000 0.313 84 G HA3 -0.464 3.428 3.960 -0.114 0.000 0.313 84 G C 0.863 175.543 174.900 -0.368 0.000 1.217 84 G CA 2.137 47.023 45.100 -0.357 0.000 0.994 84 G HN 0.568 nan 8.290 nan 0.000 0.549 85 T N -1.513 112.723 114.554 -0.529 0.000 3.100 85 T HA 0.387 4.669 4.350 -0.114 0.000 0.253 85 T C 1.204 175.779 174.700 -0.209 0.000 1.118 85 T CA 0.958 62.860 62.100 -0.330 0.000 1.058 85 T CB -0.166 68.540 68.868 -0.271 0.000 0.953 85 T HN 0.584 nan 8.240 nan 0.000 0.515 86 Y N 2.650 122.805 120.300 -0.241 0.000 2.289 86 Y HA 0.413 4.894 4.550 -0.114 0.000 0.332 86 Y C 1.474 177.301 175.900 -0.122 0.000 1.324 86 Y CA -1.252 56.705 58.100 -0.239 0.000 1.478 86 Y CB 0.420 38.464 38.460 -0.694 0.000 1.378 86 Y HN 0.136 nan 8.280 nan 0.000 0.558 87 S N 0.935 116.763 115.700 0.213 0.000 2.573 87 S HA 0.191 4.593 4.470 -0.114 0.000 0.277 87 S C -2.609 172.000 174.600 0.014 0.000 1.346 87 S CA -1.215 57.067 58.200 0.136 0.000 1.034 87 S CB 0.561 63.880 63.200 0.198 0.000 0.879 87 S HN 0.262 nan 8.310 nan 0.000 0.528 88 P HA 0.410 nan 4.420 nan 0.000 0.277 88 P C -0.682 176.536 177.300 -0.136 0.000 1.271 88 P CA -0.656 62.356 63.100 -0.146 0.000 0.795 88 P CB 0.259 31.936 31.700 -0.038 0.000 1.101 89 F N -0.552 119.460 119.950 0.103 0.000 2.371 89 F HA 0.331 4.801 4.527 -0.095 0.000 0.329 89 F C 1.373 177.194 175.800 0.034 0.000 1.107 89 F CA -0.109 57.923 58.000 0.055 0.000 1.137 89 F CB 0.185 39.219 39.000 0.057 0.000 1.214 89 F HN 0.189 nan 8.300 nan 0.000 0.536 90 S N 1.973 117.815 115.700 0.236 0.000 2.687 90 S HA 0.367 4.768 4.470 -0.114 0.000 0.283 90 S C 0.722 175.380 174.600 0.096 0.000 1.170 90 S CA -0.779 57.493 58.200 0.121 0.000 1.008 90 S CB 1.276 64.520 63.200 0.074 0.000 1.026 90 S HN 0.645 nan 8.310 nan 0.000 0.541 91 L N 0.847 122.108 121.223 0.062 0.000 2.046 91 L HA -0.001 4.270 4.340 -0.114 0.000 0.208 91 L C 2.519 179.403 176.870 0.023 0.000 1.077 91 L CA 2.367 57.233 54.840 0.043 0.000 0.747 91 L CB -1.128 40.949 42.059 0.030 0.000 0.896 91 L HN 0.991 nan 8.230 nan 0.000 0.432 92 E N -0.770 119.440 120.200 0.017 0.000 2.058 92 E HA -0.204 4.077 4.350 -0.114 0.000 0.194 92 E C 2.025 178.613 176.600 -0.019 0.000 0.997 92 E CA 2.235 58.634 56.400 -0.001 0.000 0.801 92 E CB -0.640 29.063 29.700 0.005 0.000 0.746 92 E HN 0.512 nan 8.360 nan 0.000 0.450 93 T N -0.270 114.272 114.554 -0.019 0.000 2.665 93 T HA -0.207 4.075 4.350 -0.114 0.000 0.268 93 T C 2.024 176.660 174.700 -0.106 0.000 1.035 93 T CA 1.527 63.579 62.100 -0.080 0.000 1.151 93 T CB -0.707 68.116 68.868 -0.075 0.000 0.862 93 T HN 0.313 nan 8.240 nan 0.000 0.438 94 C N 0.954 120.220 119.300 -0.057 0.000 2.435 94 C HA 0.047 4.439 4.460 -0.114 0.000 0.279 94 C C 2.833 177.814 174.990 -0.014 0.000 1.321 94 C CA 0.238 59.234 59.018 -0.036 0.000 1.752 94 C CB -1.035 26.721 27.740 0.026 0.000 1.959 94 C HN 0.516 nan 8.230 nan 0.000 0.500 95 R N 0.649 121.140 120.500 -0.015 0.000 2.092 95 R HA -0.003 4.268 4.340 -0.114 0.000 0.231 95 R C 1.913 178.196 176.300 -0.028 0.000 1.119 95 R CA 1.247 57.339 56.100 -0.013 0.000 0.970 95 R CB -0.227 30.063 30.300 -0.017 0.000 0.864 95 R HN 0.556 nan 8.270 nan 0.000 0.440 96 I N 0.176 120.716 120.570 -0.051 0.000 2.394 96 I HA -0.251 3.851 4.170 -0.114 0.000 0.251 96 I C 2.227 178.315 176.117 -0.049 0.000 1.136 96 I CA 1.168 62.429 61.300 -0.065 0.000 1.425 96 I CB -0.213 37.728 38.000 -0.097 0.000 1.079 96 I HN 0.176 nan 8.210 nan 0.000 0.425 97 M N 0.312 119.884 119.600 -0.047 0.000 2.117 97 M HA -0.188 4.223 4.480 -0.114 0.000 0.262 97 M C 2.343 178.660 176.300 0.029 0.000 1.065 97 M CA 1.699 56.992 55.300 -0.011 0.000 1.114 97 M CB -0.274 32.312 32.600 -0.022 0.000 1.361 97 M HN 0.156 nan 8.290 nan 0.000 0.408 98 I N 0.562 121.151 120.570 0.032 0.000 2.179 98 I HA -0.240 3.862 4.170 -0.114 0.000 0.242 98 I C 2.731 178.866 176.117 0.031 0.000 1.088 98 I CA 1.707 63.037 61.300 0.050 0.000 1.357 98 I CB -1.511 36.516 38.000 0.045 0.000 1.051 98 I HN 0.237 nan 8.210 nan 0.000 0.409 99 A N 0.470 123.295 122.820 0.008 0.000 1.902 99 A HA -0.265 3.987 4.320 -0.114 0.000 0.217 99 A C 2.449 180.040 177.584 0.011 0.000 1.181 99 A CA 1.900 53.936 52.037 -0.002 0.000 0.623 99 A CB -0.714 18.264 19.000 -0.037 0.000 0.818 99 A HN 0.451 nan 8.150 nan 0.000 0.443 100 M N -1.415 118.195 119.600 0.017 0.000 2.144 100 M HA -0.136 4.276 4.480 -0.114 0.000 0.260 100 M C 0.585 176.913 176.300 0.047 0.000 1.067 100 M CA 1.617 56.942 55.300 0.041 0.000 1.095 100 M CB 0.006 32.642 32.600 0.060 0.000 1.365 100 M HN 0.287 nan 8.290 nan 0.000 0.406 101 L N -0.495 120.751 121.223 0.039 0.000 2.808 101 L HA 0.197 4.469 4.340 -0.114 0.000 0.246 101 L C 0.178 177.054 176.870 0.009 0.000 1.153 101 L CA 0.372 55.229 54.840 0.029 0.000 0.956 101 L CB -0.274 41.807 42.059 0.037 0.000 1.270 101 L HN 0.055 nan 8.230 nan 0.000 0.528 102 D N 0.533 120.933 120.400 0.000 0.000 2.671 102 D HA 0.014 4.586 4.640 -0.114 0.000 0.228 102 D C 1.462 177.671 176.300 -0.152 0.000 1.102 102 D CA 0.166 54.145 54.000 -0.035 0.000 1.044 102 D CB 0.305 41.104 40.800 -0.002 0.000 1.113 102 D HN 0.152 nan 8.370 nan 0.000 0.480 103 R N 0.421 120.833 120.500 -0.147 0.000 2.189 103 R HA -0.062 4.209 4.340 -0.114 0.000 0.223 103 R C 0.464 176.518 176.300 -0.410 0.000 1.092 103 R CA 0.731 56.690 56.100 -0.235 0.000 0.989 103 R CB 0.366 30.607 30.300 -0.098 0.000 0.876 103 R HN 0.194 nan 8.270 nan 0.000 0.457 104 D N -0.950 119.283 120.400 -0.278 0.000 2.350 104 D HA 0.011 4.582 4.640 -0.114 0.000 0.213 104 D C -0.409 175.820 176.300 -0.118 0.000 1.031 104 D CA 0.313 54.207 54.000 -0.176 0.000 0.861 104 D CB 0.156 40.934 40.800 -0.036 0.000 0.926 104 D HN 0.154 nan 8.370 nan 0.000 0.520 105 H N -0.230 118.862 119.070 0.036 0.000 2.765 105 H HA -0.125 4.360 4.556 -0.117 0.000 0.332 105 H C 0.877 176.220 175.328 0.024 0.000 1.180 105 H CA 1.216 57.280 56.048 0.027 0.000 1.142 105 H CB -2.305 27.473 29.762 0.027 0.000 1.576 105 H HN 0.299 nan 8.280 nan 0.000 0.420 106 T N -4.687 109.918 114.554 0.085 0.000 2.986 106 T HA 0.390 4.671 4.350 -0.114 0.000 0.264 106 T C 1.690 176.421 174.700 0.052 0.000 0.964 106 T CA 0.777 62.916 62.100 0.066 0.000 0.895 106 T CB 0.910 69.809 68.868 0.053 0.000 1.163 106 T HN 1.032 nan 8.240 nan 0.000 0.517 107 G N 1.664 110.493 108.800 0.049 0.000 2.155 107 G HA2 -0.237 3.655 3.960 -0.114 0.000 0.257 107 G HA3 -0.237 3.655 3.960 -0.114 0.000 0.257 107 G C -0.107 174.820 174.900 0.045 0.000 0.983 107 G CA 0.589 45.713 45.100 0.039 0.000 0.676 107 G HN 0.728 nan 8.290 nan 0.000 0.528 108 K N -1.027 119.407 120.400 0.055 0.000 2.395 108 K HA 0.804 5.056 4.320 -0.114 0.000 0.245 108 K C -0.489 176.173 176.600 0.103 0.000 1.017 108 K CA -0.974 55.357 56.287 0.073 0.000 0.852 108 K CB 2.030 34.569 32.500 0.065 0.000 1.311 108 K HN 0.139 nan 8.250 nan 0.000 0.452 109 M N 0.933 120.627 119.600 0.157 0.000 2.267 109 M HA 0.371 4.782 4.480 -0.114 0.000 0.289 109 M C -0.716 175.783 176.300 0.331 0.000 1.043 109 M CA -0.431 55.001 55.300 0.219 0.000 0.928 109 M CB 1.860 34.621 32.600 0.268 0.000 1.613 109 M HN 0.801 nan 8.290 nan 0.000 0.450 110 G N 1.641 110.599 108.800 0.264 0.000 2.557 110 G HA2 0.276 4.167 3.960 -0.114 0.000 0.292 110 G HA3 0.276 4.167 3.960 -0.114 0.000 0.292 110 G C -0.146 174.864 174.900 0.183 0.000 1.237 110 G CA -0.448 44.836 45.100 0.306 0.000 0.978 110 G HN 0.818 nan 8.290 nan 0.000 0.498 111 F N 0.223 120.047 119.950 -0.210 0.000 2.234 111 F HA -0.080 4.379 4.527 -0.113 0.000 0.299 111 F C 2.393 178.089 175.800 -0.174 0.000 1.087 111 F CA 1.306 58.938 58.000 -0.613 0.000 1.340 111 F CB 0.043 38.717 39.000 -0.543 0.000 1.031 111 F HN 0.313 nan 8.300 nan 0.000 0.500 112 N N 0.636 119.257 118.700 -0.132 0.000 2.120 112 N HA -0.145 4.526 4.740 -0.114 0.000 0.188 112 N C 2.038 177.445 175.510 -0.172 0.000 1.024 112 N CA 1.479 54.422 53.050 -0.179 0.000 0.852 112 N CB -0.676 37.780 38.487 -0.051 0.000 1.003 112 N HN 0.387 nan 8.380 nan 0.000 0.424 113 A N 0.362 123.140 122.820 -0.070 0.000 1.930 113 A HA -0.086 4.166 4.320 -0.114 0.000 0.217 113 A C 2.045 179.606 177.584 -0.039 0.000 1.175 113 A CA 0.647 52.666 52.037 -0.030 0.000 0.627 113 A CB -0.810 18.214 19.000 0.040 0.000 0.815 113 A HN 0.285 nan 8.150 nan 0.000 0.443 114 F N 0.905 120.740 119.950 -0.193 0.000 2.171 114 F HA -0.139 4.317 4.527 -0.117 0.000 0.300 114 F C 2.025 177.697 175.800 -0.213 0.000 1.090 114 F CA 2.008 59.915 58.000 -0.156 0.000 1.293 114 F CB -0.149 38.708 39.000 -0.237 0.000 1.013 114 F HN 0.131 nan 8.300 nan 0.000 0.486 115 K N 0.257 120.385 120.400 -0.453 0.000 2.063 115 K HA -0.193 4.058 4.320 -0.114 0.000 0.208 115 K C 1.955 178.415 176.600 -0.233 0.000 1.048 115 K CA 1.987 58.024 56.287 -0.417 0.000 0.928 115 K CB -0.279 31.940 32.500 -0.469 0.000 0.713 115 K HN 0.406 nan 8.250 nan 0.000 0.442 116 E N 0.603 120.678 120.200 -0.207 0.000 2.072 116 E HA -0.192 4.090 4.350 -0.114 0.000 0.191 116 E C 2.000 178.486 176.600 -0.191 0.000 0.985 116 E CA 0.822 57.126 56.400 -0.160 0.000 0.801 116 E CB -0.089 29.541 29.700 -0.116 0.000 0.750 116 E HN 0.118 nan 8.360 nan 0.000 0.452 117 L N 1.095 122.194 121.223 -0.207 0.000 2.017 117 L HA -0.148 4.123 4.340 -0.114 0.000 0.208 117 L C 2.059 178.772 176.870 -0.262 0.000 1.073 117 L CA 1.720 56.435 54.840 -0.209 0.000 0.745 117 L CB -0.646 41.309 42.059 -0.172 0.000 0.894 117 L HN 0.334 nan 8.230 nan 0.000 0.432 118 W N 0.399 121.364 121.300 -0.559 0.000 2.321 118 W HA -0.306 4.285 4.660 -0.115 0.000 0.306 118 W C 2.171 178.533 176.519 -0.261 0.000 1.217 118 W CA 2.309 59.391 57.345 -0.437 0.000 1.257 118 W CB -0.218 28.945 29.460 -0.494 0.000 1.145 118 W HN 0.406 nan 8.180 nan 0.000 0.509 119 A N 0.562 123.284 122.820 -0.164 0.000 1.898 119 A HA -0.029 4.223 4.320 -0.114 0.000 0.216 119 A C 2.130 179.487 177.584 -0.379 0.000 1.181 119 A CA 2.348 54.255 52.037 -0.218 0.000 0.620 119 A CB -1.264 17.656 19.000 -0.133 0.000 0.819 119 A HN 0.286 nan 8.150 nan 0.000 0.442 120 A N -0.552 121.973 122.820 -0.492 0.000 1.902 120 A HA -0.037 4.215 4.320 -0.114 0.000 0.217 120 A C 2.107 179.098 177.584 -0.989 0.000 1.181 120 A CA 1.701 53.190 52.037 -0.913 0.000 0.623 120 A CB -0.597 17.758 19.000 -1.076 0.000 0.818 120 A HN 0.563 nan 8.150 nan 0.000 0.443 121 L N 0.581 121.487 121.223 -0.529 0.000 2.083 121 L HA -0.165 4.106 4.340 -0.114 0.000 0.209 121 L C 2.066 178.841 176.870 -0.158 0.000 1.083 121 L CA 2.430 57.175 54.840 -0.159 0.000 0.752 121 L CB -0.828 41.129 42.059 -0.170 0.000 0.899 121 L HN 0.577 nan 8.230 nan 0.000 0.433 122 N N -0.538 117.944 118.700 -0.363 0.000 2.120 122 N HA -0.188 4.484 4.740 -0.114 0.000 0.188 122 N C 1.806 177.248 175.510 -0.114 0.000 1.024 122 N CA 1.681 54.570 53.050 -0.269 0.000 0.852 122 N CB -0.198 38.100 38.487 -0.316 0.000 1.003 122 N HN 0.429 nan 8.380 nan 0.000 0.424 123 A N -0.046 122.654 122.820 -0.200 0.000 1.873 123 A HA -0.100 4.152 4.320 -0.114 0.000 0.215 123 A C 1.891 179.512 177.584 0.061 0.000 1.186 123 A CA 1.261 53.215 52.037 -0.137 0.000 0.616 123 A CB -1.161 17.657 19.000 -0.303 0.000 0.823 123 A HN 0.534 nan 8.150 nan 0.000 0.442 124 W N 0.318 121.681 121.300 0.104 0.000 2.374 124 W HA -0.077 4.551 4.660 -0.054 0.000 0.288 124 W C 2.230 178.968 176.519 0.365 0.000 1.218 124 W CA 1.266 58.745 57.345 0.224 0.000 1.245 124 W CB -0.691 28.855 29.460 0.143 0.000 1.126 124 W HN 0.457 nan 8.180 nan 0.000 0.545 125 K N 0.976 121.684 120.400 0.514 0.000 2.057 125 K HA -0.210 4.042 4.320 -0.114 0.000 0.206 125 K C 1.963 178.792 176.600 0.382 0.000 1.050 125 K CA 1.674 58.272 56.287 0.519 0.000 0.935 125 K CB -0.310 32.416 32.500 0.377 0.000 0.715 125 K HN 0.038 nan 8.250 nan 0.000 0.439 126 E N 0.325 120.676 120.200 0.253 0.000 2.077 126 E HA -0.204 4.077 4.350 -0.114 0.000 0.193 126 E C 1.539 178.258 176.600 0.198 0.000 0.989 126 E CA 1.228 57.735 56.400 0.178 0.000 0.800 126 E CB 0.058 29.821 29.700 0.106 0.000 0.746 126 E HN 0.333 nan 8.360 nan 0.000 0.452 127 N N 0.282 119.142 118.700 0.266 0.000 2.120 127 N HA -0.170 4.502 4.740 -0.114 0.000 0.188 127 N C 1.558 177.191 175.510 0.206 0.000 1.024 127 N CA 0.941 54.149 53.050 0.264 0.000 0.852 127 N CB -0.633 38.091 38.487 0.396 0.000 1.003 127 N HN 0.200 nan 8.380 nan 0.000 0.424 128 F N 1.337 121.296 119.950 0.015 0.000 2.095 128 F HA -0.044 4.419 4.527 -0.107 0.000 0.298 128 F C 2.381 178.074 175.800 -0.178 0.000 1.104 128 F CA 1.297 59.100 58.000 -0.328 0.000 1.232 128 F CB -0.238 38.531 39.000 -0.386 0.000 0.987 128 F HN -0.048 nan 8.300 nan 0.000 0.475 129 M N -0.525 119.150 119.600 0.124 0.000 2.279 129 M HA -0.208 4.203 4.480 -0.114 0.000 0.264 129 M C 1.851 178.127 176.300 -0.040 0.000 1.062 129 M CA 1.899 57.232 55.300 0.055 0.000 1.099 129 M CB -0.395 32.303 32.600 0.163 0.000 1.394 129 M HN 0.172 nan 8.290 nan 0.000 0.426 130 T N -0.161 114.387 114.554 -0.011 0.000 2.812 130 T HA -0.079 4.203 4.350 -0.114 0.000 0.264 130 T C 1.641 176.306 174.700 -0.057 0.000 1.042 130 T CA 1.614 63.707 62.100 -0.012 0.000 1.140 130 T CB -0.321 68.569 68.868 0.036 0.000 0.870 130 T HN 0.456 nan 8.240 nan 0.000 0.445 131 V N 0.098 119.951 119.914 -0.101 0.000 2.951 131 V HA 0.127 4.179 4.120 -0.114 0.000 0.255 131 V C 0.977 176.939 176.094 -0.220 0.000 1.088 131 V CA 0.730 62.961 62.300 -0.115 0.000 1.109 131 V CB -0.573 31.206 31.823 -0.073 0.000 0.724 131 V HN 0.182 nan 8.190 nan 0.000 0.471 132 D N 1.115 121.290 120.400 -0.375 0.000 2.489 132 D HA 0.063 4.634 4.640 -0.114 0.000 0.237 132 D C 1.486 177.648 176.300 -0.229 0.000 1.212 132 D CA 0.441 54.182 54.000 -0.432 0.000 1.058 132 D CB 0.399 40.807 40.800 -0.653 0.000 1.098 132 D HN 0.489 nan 8.370 nan 0.000 0.509 133 Q N 1.387 121.086 119.800 -0.168 0.000 2.062 133 Q HA -0.155 4.116 4.340 -0.114 0.000 0.209 133 Q C 0.772 176.712 176.000 -0.099 0.000 0.996 133 Q CA 1.434 57.170 55.803 -0.112 0.000 0.859 133 Q CB -0.003 28.676 28.738 -0.099 0.000 0.920 133 Q HN 0.682 nan 8.270 nan 0.000 0.415 134 D N -2.128 118.205 120.400 -0.110 0.000 2.478 134 D HA 0.068 4.640 4.640 -0.114 0.000 0.269 134 D C 1.068 177.319 176.300 -0.082 0.000 1.232 134 D CA 0.359 54.307 54.000 -0.085 0.000 1.059 134 D CB 0.209 40.959 40.800 -0.083 0.000 1.104 134 D HN 0.031 nan 8.370 nan 0.000 0.566 135 G N -0.903 107.866 108.800 -0.051 0.000 2.439 135 G HA2 -0.136 3.756 3.960 -0.114 0.000 0.212 135 G HA3 -0.136 3.756 3.960 -0.114 0.000 0.212 135 G C 1.299 176.193 174.900 -0.010 0.000 1.199 135 G CA 2.263 47.351 45.100 -0.020 0.000 0.807 135 G HN 0.857 nan 8.290 nan 0.000 0.537 136 S N -0.158 115.529 115.700 -0.021 0.000 2.842 136 S HA -0.262 4.140 4.470 -0.114 0.000 0.474 136 S C 2.227 176.848 174.600 0.035 0.000 1.155 136 S CA 2.968 61.155 58.200 -0.021 0.000 2.611 136 S CB -1.576 61.574 63.200 -0.082 0.000 1.959 136 S HN 2.340 nan 8.310 nan 0.000 0.490 137 G N -0.060 108.756 108.800 0.028 0.000 2.192 137 G HA2 0.178 4.070 3.960 -0.114 0.000 0.193 137 G HA3 0.178 4.070 3.960 -0.114 0.000 0.193 137 G C 0.341 175.270 174.900 0.048 0.000 0.999 137 G CA 0.652 45.838 45.100 0.143 0.000 0.659 137 G HN 2.141 nan 8.290 nan 0.000 0.503 138 T N -2.148 112.342 114.554 -0.107 0.000 2.900 138 T HA 0.825 5.107 4.350 -0.114 0.000 0.303 138 T C -0.226 174.320 174.700 -0.257 0.000 1.142 138 T CA -0.150 61.851 62.100 -0.164 0.000 1.007 138 T CB 2.603 71.175 68.868 -0.494 0.000 1.156 138 T HN 1.655 nan 8.240 nan 0.000 0.490 139 V N -0.407 119.383 119.914 -0.207 0.000 2.732 139 V HA 0.773 4.824 4.120 -0.114 0.000 0.310 139 V C -0.175 175.870 176.094 -0.082 0.000 1.053 139 V CA -1.100 61.064 62.300 -0.227 0.000 0.957 139 V CB 1.168 32.825 31.823 -0.276 0.000 1.018 139 V HN 1.052 nan 8.190 nan 0.000 0.452 140 E N 0.615 120.779 120.200 -0.060 0.000 2.312 140 E HA 0.354 4.635 4.350 -0.114 0.000 0.259 140 E C 0.854 177.535 176.600 0.136 0.000 1.122 140 E CA -0.257 56.137 56.400 -0.011 0.000 0.922 140 E CB 0.902 30.567 29.700 -0.058 0.000 1.109 140 E HN 0.834 nan 8.360 nan 0.000 0.442 141 H N 0.053 119.149 119.070 0.044 0.000 2.289 141 H HA -0.234 4.255 4.556 -0.112 0.000 0.294 141 H C 2.051 177.422 175.328 0.071 0.000 1.095 141 H CA 1.381 57.464 56.048 0.058 0.000 1.256 141 H CB -0.008 29.786 29.762 0.052 0.000 1.359 141 H HN 0.540 nan 8.280 nan 0.000 0.487 142 H N 1.463 120.611 119.070 0.130 0.000 2.387 142 H HA -0.119 4.369 4.556 -0.114 0.000 0.299 142 H C 1.670 177.024 175.328 0.042 0.000 1.099 142 H CA 1.786 57.873 56.048 0.065 0.000 1.315 142 H CB 0.128 29.908 29.762 0.029 0.000 1.380 142 H HN 0.574 nan 8.280 nan 0.000 0.513 143 E N -0.125 120.217 120.200 0.237 0.000 2.152 143 E HA -0.113 4.169 4.350 -0.114 0.000 0.192 143 E C 2.331 178.991 176.600 0.101 0.000 0.983 143 E CA 0.624 57.109 56.400 0.142 0.000 0.818 143 E CB 0.042 29.752 29.700 0.016 0.000 0.758 143 E HN 0.245 nan 8.360 nan 0.000 0.467 144 L N 1.414 122.707 121.223 0.117 0.000 2.044 144 L HA -0.093 4.178 4.340 -0.114 0.000 0.205 144 L C 2.091 179.005 176.870 0.073 0.000 1.075 144 L CA 1.620 56.551 54.840 0.150 0.000 0.747 144 L CB -0.155 41.990 42.059 0.145 0.000 0.903 144 L HN -0.127 nan 8.230 nan 0.000 0.435 145 R N -0.776 119.731 120.500 0.013 0.000 2.105 145 R HA -0.217 4.055 4.340 -0.114 0.000 0.239 145 R C 2.297 178.569 176.300 -0.046 0.000 1.135 145 R CA 1.728 57.802 56.100 -0.045 0.000 0.967 145 R CB -0.487 29.752 30.300 -0.101 0.000 0.861 145 R HN 0.579 nan 8.270 nan 0.000 0.442 146 Q N 0.520 120.287 119.800 -0.055 0.000 2.079 146 Q HA -0.119 4.153 4.340 -0.114 0.000 0.200 146 Q C 2.112 178.149 176.000 0.062 0.000 0.974 146 Q CA 1.482 57.276 55.803 -0.016 0.000 0.840 146 Q CB -0.061 28.689 28.738 0.020 0.000 0.898 146 Q HN 0.377 nan 8.270 nan 0.000 0.430 147 A N 0.859 123.748 122.820 0.114 0.000 1.908 147 A HA -0.185 4.066 4.320 -0.114 0.000 0.218 147 A C 1.993 179.664 177.584 0.145 0.000 1.181 147 A CA 1.387 53.537 52.037 0.188 0.000 0.627 147 A CB -0.717 18.509 19.000 0.377 0.000 0.818 147 A HN 0.495 nan 8.150 nan 0.000 0.445 148 I N -0.403 120.217 120.570 0.082 0.000 2.226 148 I HA -0.224 3.878 4.170 -0.114 0.000 0.245 148 I C 2.685 178.905 176.117 0.173 0.000 1.100 148 I CA 1.215 62.563 61.300 0.079 0.000 1.374 148 I CB -0.590 37.393 38.000 -0.028 0.000 1.057 148 I HN 0.412 nan 8.210 nan 0.000 0.413 149 G N 0.581 109.443 108.800 0.102 0.000 2.408 149 G HA2 -0.204 3.688 3.960 -0.114 0.000 0.217 149 G HA3 -0.204 3.688 3.960 -0.114 0.000 0.217 149 G C 1.757 176.710 174.900 0.088 0.000 1.150 149 G CA 0.261 45.414 45.100 0.088 0.000 0.776 149 G HN 0.278 nan 8.290 nan 0.000 0.542 150 L N -0.065 121.216 121.223 0.098 0.000 2.127 150 L HA 0.038 4.309 4.340 -0.114 0.000 0.211 150 L C 2.760 179.692 176.870 0.105 0.000 1.089 150 L CA 0.914 55.812 54.840 0.097 0.000 0.757 150 L CB -0.076 42.054 42.059 0.118 0.000 0.899 150 L HN 0.249 nan 8.230 nan 0.000 0.434 151 M N -1.513 118.177 119.600 0.150 0.000 2.659 151 M HA 0.063 4.475 4.480 -0.114 0.000 0.243 151 M C 1.306 177.584 176.300 -0.037 0.000 1.111 151 M CA 0.921 56.306 55.300 0.143 0.000 1.070 151 M CB 0.154 32.935 32.600 0.301 0.000 1.525 151 M HN 0.446 nan 8.290 nan 0.000 0.517 152 G N -0.354 108.422 108.800 -0.040 0.000 2.179 152 G HA2 -0.242 3.649 3.960 -0.114 0.000 0.220 152 G HA3 -0.242 3.649 3.960 -0.114 0.000 0.220 152 G C -0.263 174.508 174.900 -0.215 0.000 0.990 152 G CA -0.602 44.410 45.100 -0.147 0.000 0.646 152 G HN 0.437 nan 8.290 nan 0.000 0.517 153 Y N 0.739 121.040 120.300 0.002 0.000 2.309 153 Y HA 0.654 5.143 4.550 -0.102 0.000 0.327 153 Y C 1.181 177.069 175.900 -0.019 0.000 1.172 153 Y CA -0.421 57.670 58.100 -0.015 0.000 1.280 153 Y CB 0.786 39.227 38.460 -0.031 0.000 1.234 153 Y HN -0.087 nan 8.280 nan 0.000 0.512 154 R N 4.566 125.138 120.500 0.119 0.000 2.664 154 R HA 0.351 4.623 4.340 -0.114 0.000 0.281 154 R C -1.416 174.913 176.300 0.049 0.000 1.383 154 R CA -0.289 55.846 56.100 0.059 0.000 1.563 154 R CB -0.043 30.272 30.300 0.025 0.000 1.131 154 R HN 0.697 nan 8.270 nan 0.000 0.599 155 L N 0.917 122.167 121.223 0.045 0.000 2.343 155 L HA 0.429 4.700 4.340 -0.114 0.000 0.275 155 L C 1.112 177.977 176.870 -0.008 0.000 1.056 155 L CA -0.792 54.053 54.840 0.007 0.000 0.804 155 L CB 1.476 43.525 42.059 -0.017 0.000 1.203 155 L HN 0.354 nan 8.230 nan 0.000 0.440 156 S N 0.993 116.683 115.700 -0.017 0.000 2.584 156 S HA 0.174 4.575 4.470 -0.114 0.000 0.270 156 S C -1.947 172.640 174.600 -0.023 0.000 1.346 156 S CA -0.915 57.275 58.200 -0.017 0.000 1.018 156 S CB 0.867 64.056 63.200 -0.017 0.000 0.899 156 S HN 0.431 nan 8.310 nan 0.000 0.542 157 P HA -0.109 nan 4.420 nan 0.000 0.216 157 P C 1.292 178.575 177.300 -0.028 0.000 1.150 157 P CA 1.222 64.308 63.100 -0.023 0.000 0.837 157 P CB -0.014 31.678 31.700 -0.015 0.000 0.786 158 Q N -1.253 118.531 119.800 -0.026 0.000 2.084 158 Q HA -0.105 4.167 4.340 -0.114 0.000 0.202 158 Q C 2.150 178.125 176.000 -0.041 0.000 0.978 158 Q CA 1.929 57.714 55.803 -0.029 0.000 0.844 158 Q CB -1.891 26.833 28.738 -0.024 0.000 0.898 158 Q HN 0.213 nan 8.270 nan 0.000 0.426 159 T N 0.935 115.463 114.554 -0.042 0.000 2.777 159 T HA -0.045 4.237 4.350 -0.114 0.000 0.266 159 T C 1.751 176.412 174.700 -0.065 0.000 1.040 159 T CA 0.881 62.948 62.100 -0.055 0.000 1.141 159 T CB -0.247 68.587 68.868 -0.056 0.000 0.868 159 T HN 0.134 nan 8.240 nan 0.000 0.444 160 L N 0.709 121.897 121.223 -0.059 0.000 2.046 160 L HA -0.113 4.159 4.340 -0.114 0.000 0.208 160 L C 2.905 179.732 176.870 -0.072 0.000 1.077 160 L CA 1.178 55.980 54.840 -0.065 0.000 0.747 160 L CB -1.070 40.956 42.059 -0.055 0.000 0.896 160 L HN 0.270 nan 8.230 nan 0.000 0.432 161 T N -1.333 113.180 114.554 -0.068 0.000 2.788 161 T HA -0.173 4.109 4.350 -0.114 0.000 0.268 161 T C 1.915 176.560 174.700 -0.092 0.000 1.044 161 T CA 1.829 63.881 62.100 -0.080 0.000 1.139 161 T CB -0.227 68.608 68.868 -0.055 0.000 0.867 161 T HN 0.329 nan 8.240 nan 0.000 0.454 162 T N 2.091 116.596 114.554 -0.081 0.000 2.708 162 T HA 0.028 4.310 4.350 -0.114 0.000 0.266 162 T C 1.965 176.595 174.700 -0.117 0.000 1.037 162 T CA 0.893 62.938 62.100 -0.092 0.000 1.146 162 T CB -0.388 68.432 68.868 -0.081 0.000 0.865 162 T HN 0.329 nan 8.240 nan 0.000 0.435 163 I N 0.652 121.164 120.570 -0.097 0.000 2.179 163 I HA -0.168 3.933 4.170 -0.114 0.000 0.242 163 I C 2.485 178.587 176.117 -0.026 0.000 1.088 163 I CA 0.982 62.243 61.300 -0.066 0.000 1.357 163 I CB -0.518 37.466 38.000 -0.027 0.000 1.051 163 I HN 0.087 nan 8.210 nan 0.000 0.409 164 V N 0.975 120.848 119.914 -0.068 0.000 2.287 164 V HA -0.314 3.737 4.120 -0.114 0.000 0.248 164 V C 2.402 178.407 176.094 -0.149 0.000 1.053 164 V CA 1.945 64.167 62.300 -0.129 0.000 1.027 164 V CB -0.644 30.986 31.823 -0.321 0.000 0.646 164 V HN 0.389 nan 8.190 nan 0.000 0.447 165 K N -0.557 119.749 120.400 -0.156 0.000 2.209 165 K HA -0.179 4.072 4.320 -0.114 0.000 0.204 165 K C 2.337 178.869 176.600 -0.113 0.000 1.048 165 K CA 1.158 57.376 56.287 -0.115 0.000 0.940 165 K CB -0.184 32.259 32.500 -0.095 0.000 0.729 165 K HN 0.335 nan 8.250 nan 0.000 0.451 166 R N -0.184 120.194 120.500 -0.202 0.000 2.119 166 R HA -0.100 4.172 4.340 -0.114 0.000 0.222 166 R C 1.122 177.219 176.300 -0.338 0.000 1.088 166 R CA 1.294 57.189 56.100 -0.342 0.000 0.984 166 R CB 0.134 30.078 30.300 -0.594 0.000 0.884 166 R HN 0.193 nan 8.270 nan 0.000 0.447 167 Y N -0.568 119.725 120.300 -0.012 0.000 2.507 167 Y HA 0.259 4.706 4.550 -0.172 0.000 0.263 167 Y C 0.926 176.883 175.900 0.095 0.000 1.093 167 Y CA -0.133 57.987 58.100 0.034 0.000 1.285 167 Y CB 0.136 38.613 38.460 0.029 0.000 1.115 167 Y HN -0.106 nan 8.280 nan 0.000 0.533 168 S N 1.862 117.691 115.700 0.214 0.000 2.546 168 S HA 0.090 4.492 4.470 -0.114 0.000 0.290 168 S C -0.170 174.570 174.600 0.233 0.000 1.290 168 S CA -0.098 58.250 58.200 0.248 0.000 1.069 168 S CB -0.099 63.256 63.200 0.258 0.000 0.846 168 S HN 0.243 nan 8.310 nan 0.000 0.495 169 K N 4.159 124.728 120.400 0.281 0.000 2.559 169 K HA 0.270 4.522 4.320 -0.114 0.000 0.249 169 K C -0.262 176.477 176.600 0.232 0.000 0.958 169 K CA -0.631 55.818 56.287 0.269 0.000 0.901 169 K CB 0.976 33.720 32.500 0.407 0.000 1.124 169 K HN 0.768 nan 8.250 nan 0.000 0.437 170 N N 1.799 120.591 118.700 0.155 0.000 2.725 170 N HA -0.219 4.453 4.740 -0.114 0.000 0.249 170 N C 0.581 176.124 175.510 0.055 0.000 1.103 170 N CA 1.419 54.529 53.050 0.100 0.000 0.707 170 N CB -0.914 37.636 38.487 0.104 0.000 1.043 170 N HN 1.079 nan 8.380 nan 0.000 0.553 171 G N -1.675 107.173 108.800 0.079 0.000 2.162 171 G HA2 -0.369 3.523 3.960 -0.114 0.000 0.260 171 G HA3 -0.369 3.523 3.960 -0.114 0.000 0.260 171 G C 0.091 174.949 174.900 -0.070 0.000 0.976 171 G CA 0.676 45.732 45.100 -0.072 0.000 0.655 171 G HN 0.579 nan 8.290 nan 0.000 0.533 172 R N -0.985 119.545 120.500 0.050 0.000 2.803 172 R HA 0.734 5.006 4.340 -0.114 0.000 0.276 172 R C -0.991 175.350 176.300 0.067 0.000 0.978 172 R CA -1.049 55.038 56.100 -0.022 0.000 0.939 172 R CB 1.390 31.561 30.300 -0.215 0.000 1.179 172 R HN 0.089 nan 8.270 nan 0.000 0.472 173 I N 2.327 122.921 120.570 0.040 0.000 2.355 173 I HA 0.267 4.368 4.170 -0.114 0.000 0.288 173 I C -0.456 175.717 176.117 0.092 0.000 0.999 173 I CA -0.197 61.198 61.300 0.157 0.000 1.163 173 I CB 0.734 38.853 38.000 0.199 0.000 1.316 173 I HN 0.380 nan 8.210 nan 0.000 0.454 174 F N 4.380 124.414 119.950 0.140 0.000 2.406 174 F HA 0.107 4.560 4.527 -0.122 0.000 0.327 174 F C 1.431 177.289 175.800 0.097 0.000 1.153 174 F CA 0.039 58.120 58.000 0.135 0.000 1.218 174 F CB 0.313 39.372 39.000 0.098 0.000 1.215 174 F HN 0.438 nan 8.300 nan 0.000 0.570 175 F N 1.610 121.551 119.950 -0.015 0.000 2.091 175 F HA -0.279 4.203 4.527 -0.076 0.000 0.299 175 F C 2.179 177.922 175.800 -0.094 0.000 1.103 175 F CA 2.246 60.000 58.000 -0.410 0.000 1.228 175 F CB -0.531 38.130 39.000 -0.564 0.000 0.984 175 F HN 0.589 nan 8.300 nan 0.000 0.477 176 D N -0.166 120.235 120.400 0.001 0.000 2.123 176 D HA -0.202 4.370 4.640 -0.114 0.000 0.196 176 D C 1.783 178.018 176.300 -0.107 0.000 0.992 176 D CA 1.843 55.846 54.000 0.005 0.000 0.833 176 D CB -0.295 40.567 40.800 0.103 0.000 0.954 176 D HN 0.293 nan 8.370 nan 0.000 0.455 177 D N -1.223 119.120 120.400 -0.095 0.000 2.183 177 D HA -0.142 4.429 4.640 -0.114 0.000 0.203 177 D C 1.680 177.668 176.300 -0.520 0.000 0.969 177 D CA 0.486 54.282 54.000 -0.339 0.000 0.842 177 D CB -0.396 40.276 40.800 -0.214 0.000 0.957 177 D HN 0.372 nan 8.370 nan 0.000 0.484 178 Y N 1.739 121.797 120.300 -0.402 0.000 2.145 178 Y HA -0.233 4.260 4.550 -0.096 0.000 0.286 178 Y C 2.201 177.805 175.900 -0.494 0.000 1.145 178 Y CA 1.298 59.180 58.100 -0.363 0.000 1.148 178 Y CB -0.332 38.019 38.460 -0.182 0.000 0.981 178 Y HN -0.231 nan 8.280 nan 0.000 0.507 179 V N 0.532 120.163 119.914 -0.472 0.000 2.358 179 V HA -0.308 3.744 4.120 -0.114 0.000 0.246 179 V C 2.683 178.408 176.094 -0.615 0.000 1.047 179 V CA 1.709 63.663 62.300 -0.575 0.000 1.035 179 V CB -1.578 29.974 31.823 -0.451 0.000 0.658 179 V HN 0.582 nan 8.190 nan 0.000 0.452 180 A N -1.023 121.508 122.820 -0.481 0.000 1.908 180 A HA -0.312 3.939 4.320 -0.114 0.000 0.218 180 A C 2.430 179.737 177.584 -0.461 0.000 1.181 180 A CA 2.192 53.990 52.037 -0.398 0.000 0.627 180 A CB -1.214 17.620 19.000 -0.276 0.000 0.818 180 A HN 0.611 nan 8.150 nan 0.000 0.445 181 C N -1.027 117.902 119.300 -0.618 0.000 2.432 181 C HA -0.160 4.231 4.460 -0.114 0.000 0.277 181 C C 2.933 177.552 174.990 -0.617 0.000 1.249 181 C CA 1.178 59.863 59.018 -0.555 0.000 1.725 181 C CB -1.712 25.655 27.740 -0.623 0.000 2.028 181 C HN 0.703 nan 8.230 nan 0.000 0.477 182 C N 0.152 118.921 119.300 -0.885 0.000 2.432 182 C HA -0.079 4.312 4.460 -0.114 0.000 0.277 182 C C 2.658 177.075 174.990 -0.954 0.000 1.249 182 C CA 1.483 59.831 59.018 -1.116 0.000 1.725 182 C CB -1.361 25.182 27.740 -1.995 0.000 2.028 182 C HN 0.580 nan 8.230 nan 0.000 0.477 183 V N 0.875 120.255 119.914 -0.890 0.000 2.358 183 V HA -0.202 3.850 4.120 -0.114 0.000 0.246 183 V C 2.497 178.440 176.094 -0.252 0.000 1.047 183 V CA 2.002 64.012 62.300 -0.484 0.000 1.035 183 V CB -0.657 30.955 31.823 -0.351 0.000 0.658 183 V HN 0.554 nan 8.190 nan 0.000 0.452 184 K N -0.539 119.701 120.400 -0.267 0.000 2.097 184 K HA -0.137 4.115 4.320 -0.114 0.000 0.205 184 K C 2.133 178.642 176.600 -0.152 0.000 1.050 184 K CA 1.038 57.223 56.287 -0.170 0.000 0.938 184 K CB -0.118 32.298 32.500 -0.140 0.000 0.718 184 K HN 0.203 nan 8.250 nan 0.000 0.442 185 L N 1.616 122.695 121.223 -0.239 0.000 2.017 185 L HA -0.152 4.119 4.340 -0.114 0.000 0.208 185 L C 2.460 179.317 176.870 -0.021 0.000 1.073 185 L CA 1.674 56.353 54.840 -0.268 0.000 0.745 185 L CB -0.900 40.781 42.059 -0.629 0.000 0.894 185 L HN 0.203 nan 8.230 nan 0.000 0.432 186 R N -0.747 119.786 120.500 0.055 0.000 2.073 186 R HA -0.162 4.110 4.340 -0.114 0.000 0.234 186 R C 2.154 178.539 176.300 0.142 0.000 1.134 186 R CA 1.563 57.778 56.100 0.190 0.000 0.952 186 R CB -0.242 30.197 30.300 0.232 0.000 0.850 186 R HN 0.346 nan 8.270 nan 0.000 0.433 187 A N 0.972 123.838 122.820 0.076 0.000 1.902 187 A HA -0.112 4.139 4.320 -0.114 0.000 0.217 187 A C 2.205 179.863 177.584 0.124 0.000 1.181 187 A CA 1.236 53.320 52.037 0.079 0.000 0.623 187 A CB -0.498 18.509 19.000 0.011 0.000 0.818 187 A HN 0.365 nan 8.150 nan 0.000 0.443 188 L N -0.881 120.396 121.223 0.091 0.000 2.093 188 L HA -0.120 4.152 4.340 -0.114 0.000 0.208 188 L C 2.686 179.728 176.870 0.286 0.000 1.085 188 L CA 1.598 56.533 54.840 0.160 0.000 0.755 188 L CB -0.673 41.420 42.059 0.057 0.000 0.904 188 L HN 0.330 nan 8.230 nan 0.000 0.435 189 T N -1.207 113.482 114.554 0.226 0.000 2.857 189 T HA -0.135 4.147 4.350 -0.114 0.000 0.266 189 T C 1.390 176.259 174.700 0.282 0.000 1.048 189 T CA 1.176 63.429 62.100 0.256 0.000 1.139 189 T CB -0.159 68.865 68.868 0.259 0.000 0.874 189 T HN 0.270 nan 8.240 nan 0.000 0.455 190 D N 0.722 121.268 120.400 0.244 0.000 2.097 190 D HA -0.037 4.535 4.640 -0.114 0.000 0.195 190 D C 1.673 178.126 176.300 0.254 0.000 0.989 190 D CA 0.680 54.806 54.000 0.210 0.000 0.827 190 D CB -0.465 40.441 40.800 0.177 0.000 0.966 190 D HN 0.317 nan 8.370 nan 0.000 0.456 191 F N 0.612 120.655 119.950 0.154 0.000 2.102 191 F HA -0.188 4.278 4.527 -0.101 0.000 0.298 191 F C 2.106 178.049 175.800 0.239 0.000 1.105 191 F CA 1.075 59.174 58.000 0.165 0.000 1.239 191 F CB -0.583 38.497 39.000 0.133 0.000 0.991 191 F HN -0.084 nan 8.300 nan 0.000 0.474 192 F N 1.444 121.474 119.950 0.132 0.000 2.075 192 F HA -0.182 4.275 4.527 -0.117 0.000 0.297 192 F C 2.622 178.388 175.800 -0.057 0.000 1.113 192 F CA 2.370 60.423 58.000 0.088 0.000 1.218 192 F CB -0.753 38.370 39.000 0.205 0.000 0.984 192 F HN -0.030 nan 8.300 nan 0.000 0.472 193 K N 0.553 121.091 120.400 0.230 0.000 2.160 193 K HA -0.256 3.996 4.320 -0.114 0.000 0.206 193 K C 1.987 178.509 176.600 -0.128 0.000 1.047 193 K CA 1.858 58.194 56.287 0.081 0.000 0.930 193 K CB -0.185 32.393 32.500 0.130 0.000 0.720 193 K HN 0.297 nan 8.250 nan 0.000 0.450 194 K N -0.334 119.974 120.400 -0.152 0.000 2.283 194 K HA -0.094 4.157 4.320 -0.114 0.000 0.202 194 K C 1.828 178.178 176.600 -0.415 0.000 1.048 194 K CA 0.944 57.121 56.287 -0.184 0.000 0.948 194 K CB 0.119 32.561 32.500 -0.096 0.000 0.742 194 K HN 0.010 nan 8.250 nan 0.000 0.458 195 R N 0.448 120.537 120.500 -0.686 0.000 2.312 195 R HA 0.022 4.293 4.340 -0.114 0.000 0.205 195 R C 0.100 175.685 176.300 -1.192 0.000 0.904 195 R CA 0.351 55.812 56.100 -1.064 0.000 1.052 195 R CB 0.190 29.704 30.300 -1.310 0.000 1.014 195 R HN 0.006 nan 8.270 nan 0.000 0.503 196 D N 0.285 120.174 120.400 -0.852 0.000 2.631 196 D HA -0.007 4.565 4.640 -0.114 0.000 0.227 196 D C 0.482 176.569 176.300 -0.355 0.000 1.146 196 D CA 0.049 53.713 54.000 -0.560 0.000 1.009 196 D CB -0.008 40.601 40.800 -0.320 0.000 1.057 196 D HN 0.204 nan 8.370 nan 0.000 0.509 197 H N 1.631 120.588 119.070 -0.190 0.000 2.387 197 H HA -0.093 4.395 4.556 -0.112 0.000 0.299 197 H C 1.261 176.541 175.328 -0.079 0.000 1.090 197 H CA 0.683 56.657 56.048 -0.123 0.000 1.332 197 H CB 0.428 30.116 29.762 -0.123 0.000 1.386 197 H HN 0.346 nan 8.280 nan 0.000 0.516 198 L N 0.763 122.004 121.223 0.031 0.000 2.591 198 L HA 0.029 4.301 4.340 -0.114 0.000 0.228 198 L C 0.471 177.346 176.870 0.009 0.000 1.133 198 L CA 0.475 55.325 54.840 0.018 0.000 0.880 198 L CB -1.013 41.052 42.059 0.010 0.000 1.033 198 L HN 0.272 nan 8.230 nan 0.000 0.450 199 Q N 0.218 120.018 119.800 -0.001 0.000 2.454 199 Q HA -0.244 4.028 4.340 -0.114 0.000 0.341 199 Q C 0.517 176.536 176.000 0.031 0.000 1.437 199 Q CA 0.216 56.029 55.803 0.017 0.000 0.935 199 Q CB -0.936 27.814 28.738 0.020 0.000 1.164 199 Q HN 0.482 nan 8.270 nan 0.000 0.373 200 Q N -1.198 118.626 119.800 0.040 0.000 2.245 200 Q HA 0.191 4.462 4.340 -0.114 0.000 0.236 200 Q C 1.298 177.351 176.000 0.089 0.000 0.842 200 Q CA 1.031 56.865 55.803 0.051 0.000 0.945 200 Q CB 1.465 30.224 28.738 0.036 0.000 1.122 200 Q HN 0.751 nan 8.270 nan 0.000 0.506 201 G N 1.978 110.872 108.800 0.156 0.000 2.134 201 G HA2 -0.222 3.669 3.960 -0.114 0.000 0.209 201 G HA3 -0.222 3.669 3.960 -0.114 0.000 0.209 201 G C 0.098 175.193 174.900 0.324 0.000 0.993 201 G CA 0.452 45.680 45.100 0.212 0.000 0.669 201 G HN 0.437 nan 8.290 nan 0.000 0.519 202 S N -1.328 114.560 115.700 0.313 0.000 2.588 202 S HA 1.026 5.427 4.470 -0.114 0.000 0.275 202 S C -0.450 174.141 174.600 -0.014 0.000 1.130 202 S CA 0.235 58.612 58.200 0.294 0.000 0.855 202 S CB 2.640 65.920 63.200 0.133 0.000 1.116 202 S HN 2.096 nan 8.310 nan 0.000 0.472 203 A N 0.741 123.488 122.820 -0.120 0.000 2.589 203 A HA 0.712 4.963 4.320 -0.114 0.000 0.296 203 A C -1.991 175.399 177.584 -0.323 0.000 1.062 203 A CA -0.586 51.138 52.037 -0.521 0.000 0.686 203 A CB 1.734 19.977 19.000 -1.263 0.000 1.282 203 A HN 0.832 nan 8.150 nan 0.000 0.404 204 D N 0.959 121.118 120.400 -0.401 0.000 2.349 204 D HA 0.645 5.217 4.640 -0.114 0.000 0.232 204 D C -1.296 174.839 176.300 -0.275 0.000 1.071 204 D CA 0.102 53.995 54.000 -0.178 0.000 0.832 204 D CB 0.276 41.018 40.800 -0.097 0.000 1.086 204 D HN 0.202 nan 8.370 nan 0.000 0.504 205 F N 2.968 122.900 119.950 -0.029 0.000 2.450 205 F HA 0.468 4.929 4.527 -0.110 0.000 0.332 205 F C 0.684 176.521 175.800 0.062 0.000 1.093 205 F CA -0.974 57.042 58.000 0.027 0.000 1.003 205 F CB 1.174 40.257 39.000 0.139 0.000 1.151 205 F HN 0.161 nan 8.300 nan 0.000 0.474 206 I N 3.339 124.073 120.570 0.274 0.000 2.428 206 I HA 0.021 4.123 4.170 -0.114 0.000 0.289 206 I C 1.081 177.382 176.117 0.307 0.000 1.019 206 I CA -0.372 61.062 61.300 0.224 0.000 1.351 206 I CB 0.946 39.041 38.000 0.158 0.000 1.412 206 I HN 0.757 nan 8.210 nan 0.000 0.513 207 Y N 4.896 125.287 120.300 0.151 0.000 2.062 207 Y HA -0.423 4.061 4.550 -0.110 0.000 0.276 207 Y C 2.044 178.075 175.900 0.219 0.000 1.189 207 Y CA 2.597 60.797 58.100 0.167 0.000 1.130 207 Y CB -0.027 38.488 38.460 0.091 0.000 0.959 207 Y HN 0.751 nan 8.280 nan 0.000 0.499 208 D N -0.783 119.693 120.400 0.127 0.000 2.178 208 D HA -0.208 4.363 4.640 -0.114 0.000 0.201 208 D C 1.750 178.062 176.300 0.020 0.000 0.980 208 D CA 1.576 55.574 54.000 -0.003 0.000 0.842 208 D CB -0.296 40.559 40.800 0.093 0.000 0.948 208 D HN 0.536 nan 8.370 nan 0.000 0.472 209 D N -1.320 119.163 120.400 0.139 0.000 2.123 209 D HA -0.158 4.413 4.640 -0.114 0.000 0.200 209 D C 1.698 178.194 176.300 0.326 0.000 0.976 209 D CA 0.600 54.728 54.000 0.214 0.000 0.831 209 D CB -0.285 40.663 40.800 0.246 0.000 0.974 209 D HN 0.281 nan 8.370 nan 0.000 0.469 210 F N 0.748 120.804 119.950 0.177 0.000 2.075 210 F HA -0.064 4.401 4.527 -0.103 0.000 0.297 210 F C 2.005 177.751 175.800 -0.091 0.000 1.113 210 F CA 1.263 59.319 58.000 0.093 0.000 1.218 210 F CB -0.363 38.605 39.000 -0.055 0.000 0.984 210 F HN -0.022 nan 8.300 nan 0.000 0.472 211 L N 0.111 121.215 121.223 -0.198 0.000 2.083 211 L HA -0.247 4.025 4.340 -0.114 0.000 0.209 211 L C 2.621 179.301 176.870 -0.317 0.000 1.083 211 L CA 1.869 56.494 54.840 -0.357 0.000 0.752 211 L CB -0.716 41.080 42.059 -0.439 0.000 0.899 211 L HN 0.378 nan 8.230 nan 0.000 0.433 212 Q N -0.314 119.362 119.800 -0.206 0.000 2.020 212 Q HA -0.190 4.081 4.340 -0.114 0.000 0.202 212 Q C 2.045 177.885 176.000 -0.267 0.000 0.982 212 Q CA 2.019 57.721 55.803 -0.169 0.000 0.838 212 Q CB -0.300 28.391 28.738 -0.078 0.000 0.899 212 Q HN 0.493 nan 8.270 nan 0.000 0.423 213 G N -0.143 108.436 108.800 -0.369 0.000 2.421 213 G HA2 -0.289 3.602 3.960 -0.114 0.000 0.216 213 G HA3 -0.289 3.602 3.960 -0.114 0.000 0.216 213 G C 1.529 175.849 174.900 -0.967 0.000 1.171 213 G CA 1.474 46.046 45.100 -0.881 0.000 0.775 213 G HN 0.596 nan 8.290 nan 0.000 0.543 214 T N -1.739 112.257 114.554 -0.930 0.000 2.985 214 T HA 0.080 4.362 4.350 -0.114 0.000 0.266 214 T C 2.311 176.744 174.700 -0.444 0.000 1.076 214 T CA 0.869 62.536 62.100 -0.722 0.000 1.135 214 T CB -0.087 68.249 68.868 -0.886 0.000 0.890 214 T HN 0.035 nan 8.240 nan 0.000 0.480 215 M N 1.325 120.701 119.600 -0.374 0.000 2.288 215 M HA 0.325 4.736 4.480 -0.114 0.000 0.266 215 M C 2.794 178.978 176.300 -0.193 0.000 1.072 215 M CA 1.168 56.328 55.300 -0.233 0.000 1.132 215 M CB -1.366 31.125 32.600 -0.183 0.000 1.386 215 M HN 0.500 nan 8.290 nan 0.000 0.432 216 A N 0.465 123.154 122.820 -0.219 0.000 1.898 216 A HA -0.021 4.231 4.320 -0.114 0.000 0.216 216 A C 1.553 179.049 177.584 -0.148 0.000 1.181 216 A CA 0.752 52.697 52.037 -0.154 0.000 0.620 216 A CB -0.490 18.427 19.000 -0.138 0.000 0.819 216 A HN 0.369 nan 8.150 nan 0.000 0.442 217 I N 0.000 120.443 120.570 -0.211 0.000 2.984 217 I HA 0.000 4.102 4.170 -0.114 0.000 0.288 217 I CA 0.000 61.196 61.300 -0.173 0.000 1.566 217 I CB 0.000 37.869 38.000 -0.218 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494