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 1vsi_1_A DATA FIRST_RESID 54 DATA SEQUENCE GLGPLQIWQT DFTLEPRMAP RSWLAVTVDT ASSAIVVTQH GRVTSVAAQH DATA SEQUENCE HWATAIAVLG RPKAIKTDNG SXFTSKSTRE WLARWGIAHT TGIPGNSQGQ DATA SEQUENCE AMVERANRLL KDKIRVLAEG DGFMKRIPTS KQGELLAKAM YALNHF 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 54 G C 0.000 174.900 174.900 -0.000 0.000 0.946 54 G CA 0.000 45.101 45.100 0.001 0.000 0.502 55 L N 1.969 123.193 121.223 0.001 0.000 2.653 55 L HA 0.364 4.704 4.340 0.001 0.000 0.231 55 L C 1.642 178.513 176.870 0.001 0.000 1.153 55 L CA 0.076 54.916 54.840 0.000 0.000 0.933 55 L CB 0.316 42.375 42.059 0.000 0.000 1.175 55 L HN 0.203 nan 8.230 nan 0.000 0.473 56 G N 1.029 109.830 108.800 0.003 0.000 2.667 56 G HA2 0.296 4.257 3.960 0.001 0.000 0.250 56 G HA3 0.296 4.257 3.960 0.001 0.000 0.250 56 G C -2.026 172.877 174.900 0.005 0.000 1.212 56 G CA -0.599 44.504 45.100 0.005 0.000 0.874 56 G HN 0.008 nan 8.290 nan 0.000 0.561 57 P HA 0.124 nan 4.420 nan 0.000 0.267 57 P C -0.039 177.267 177.300 0.010 0.000 1.200 57 P CA -0.162 62.945 63.100 0.011 0.000 0.772 57 P CB 0.708 32.418 31.700 0.017 0.000 0.855 58 L N 1.969 123.195 121.223 0.006 0.000 2.439 58 L HA 0.069 4.409 4.340 0.001 0.000 0.269 58 L C 0.884 177.757 176.870 0.004 0.000 1.179 58 L CA -0.196 54.641 54.840 -0.005 0.000 0.828 58 L CB -0.090 41.962 42.059 -0.012 0.000 1.106 58 L HN 0.343 nan 8.230 nan 0.000 0.467 59 Q N 3.892 123.681 119.800 -0.018 0.000 2.681 59 Q HA 0.474 4.815 4.340 0.001 0.000 0.222 59 Q C -0.965 174.982 176.000 -0.088 0.000 1.258 59 Q CA 0.445 56.238 55.803 -0.016 0.000 1.014 59 Q CB 0.209 28.916 28.738 -0.051 0.000 1.384 59 Q HN 0.400 nan 8.270 nan 0.000 0.570 60 I N 1.429 122.005 120.570 0.010 0.000 2.474 60 I HA 0.494 4.664 4.170 0.001 0.000 0.294 60 I C -0.709 175.529 176.117 0.201 0.000 1.005 60 I CA -0.925 60.376 61.300 0.001 0.000 1.113 60 I CB 1.334 39.340 38.000 0.010 0.000 1.289 60 I HN 0.363 nan 8.210 nan 0.000 0.436 61 W N 3.843 125.124 121.300 -0.033 0.000 2.576 61 W HA 0.569 5.229 4.660 0.000 0.000 0.360 61 W C -0.485 176.036 176.519 0.004 0.000 1.109 61 W CA -0.920 56.419 57.345 -0.010 0.000 1.237 61 W CB 0.800 30.254 29.460 -0.010 0.000 1.369 61 W HN 0.313 nan 8.180 nan 0.000 0.609 62 Q N 0.901 120.845 119.800 0.241 0.000 2.321 62 Q HA 0.542 4.882 4.340 0.001 0.000 0.270 62 Q C -0.711 175.372 176.000 0.139 0.000 1.032 62 Q CA -0.380 55.507 55.803 0.140 0.000 0.784 62 Q CB 2.713 31.501 28.738 0.082 0.000 1.264 62 Q HN 0.209 nan 8.270 nan 0.000 0.448 63 T N 1.171 115.798 114.554 0.122 0.000 2.907 63 T HA 0.609 4.960 4.350 0.001 0.000 0.292 63 T C -1.166 173.543 174.700 0.014 0.000 1.043 63 T CA -0.580 61.579 62.100 0.098 0.000 1.003 63 T CB 1.739 70.761 68.868 0.256 0.000 1.084 63 T HN 0.531 nan 8.240 nan 0.000 0.483 64 D N -0.482 119.935 120.400 0.027 0.000 2.671 64 D HA 0.523 5.163 4.640 0.001 0.000 0.273 64 D C -1.824 174.508 176.300 0.052 0.000 1.264 64 D CA -0.511 53.601 54.000 0.187 0.000 0.788 64 D CB 1.248 42.136 40.800 0.147 0.000 1.324 64 D HN 0.310 nan 8.370 nan 0.000 0.424 65 F N 0.285 120.298 119.950 0.105 0.000 2.492 65 F HA 0.638 5.166 4.527 0.001 0.000 0.327 65 F C 0.483 176.443 175.800 0.266 0.000 1.079 65 F CA -0.321 57.724 58.000 0.075 0.000 0.967 65 F CB 2.489 41.404 39.000 -0.142 0.000 1.169 65 F HN 0.031 nan 8.300 nan 0.000 0.472 66 T N 3.811 118.695 114.554 0.549 0.000 2.933 66 T HA 0.516 4.866 4.350 0.001 0.000 0.305 66 T C -1.795 173.007 174.700 0.169 0.000 1.092 66 T CA -0.531 61.785 62.100 0.359 0.000 1.008 66 T CB 0.979 69.945 68.868 0.164 0.000 1.102 66 T HN 0.424 nan 8.240 nan 0.000 0.469 67 L N 3.831 124.949 121.223 -0.174 0.000 2.312 67 L HA 0.798 5.139 4.340 0.001 0.000 0.281 67 L C -0.424 176.268 176.870 -0.298 0.000 1.070 67 L CA -0.096 54.381 54.840 -0.604 0.000 0.805 67 L CB 1.193 42.743 42.059 -0.848 0.000 1.174 67 L HN 0.702 nan 8.230 nan 0.000 0.434 68 E N 5.835 125.869 120.200 -0.276 0.000 2.502 68 E HA 0.439 4.789 4.350 0.001 0.000 0.261 68 E C -2.420 174.088 176.600 -0.154 0.000 0.974 68 E CA -2.015 54.292 56.400 -0.155 0.000 0.795 68 E CB 1.585 31.237 29.700 -0.080 0.000 1.385 68 E HN 0.337 nan 8.360 nan 0.000 0.400 69 P HA -0.041 nan 4.420 nan 0.000 0.225 69 P C 0.670 177.916 177.300 -0.089 0.000 1.148 69 P CA 0.757 63.782 63.100 -0.125 0.000 0.779 69 P CB 0.271 31.906 31.700 -0.109 0.000 0.780 70 R N -1.208 119.250 120.500 -0.070 0.000 2.237 70 R HA 0.083 4.423 4.340 0.001 0.000 0.219 70 R C 1.389 177.647 176.300 -0.069 0.000 1.080 70 R CA 0.823 56.889 56.100 -0.056 0.000 0.995 70 R CB -0.322 29.959 30.300 -0.031 0.000 0.875 70 R HN 0.199 nan 8.270 nan 0.000 0.462 71 M N 0.261 119.818 119.600 -0.071 0.000 2.493 71 M HA 0.222 4.703 4.480 0.001 0.000 0.244 71 M C 0.071 176.330 176.300 -0.068 0.000 1.182 71 M CA -0.221 55.040 55.300 -0.065 0.000 0.981 71 M CB 0.281 32.852 32.600 -0.048 0.000 1.551 71 M HN -0.048 nan 8.290 nan 0.000 0.476 72 A N 2.079 124.852 122.820 -0.077 0.000 2.407 72 A HA 0.344 4.664 4.320 0.001 0.000 0.248 72 A C -1.197 176.353 177.584 -0.057 0.000 1.082 72 A CA -0.824 51.172 52.037 -0.069 0.000 0.785 72 A CB -0.150 18.806 19.000 -0.073 0.000 1.020 72 A HN 0.201 nan 8.150 nan 0.000 0.489 73 P HA -0.030 nan 4.420 nan 0.000 0.229 73 P C 0.255 177.552 177.300 -0.006 0.000 1.160 73 P CA 0.771 63.856 63.100 -0.025 0.000 0.777 73 P CB 0.163 31.855 31.700 -0.012 0.000 0.814 74 R N 0.731 121.229 120.500 -0.003 0.000 3.657 74 R HA 0.192 4.532 4.340 0.001 0.000 0.220 74 R C 1.090 177.404 176.300 0.023 0.000 1.548 74 R CA -0.015 56.105 56.100 0.033 0.000 1.465 74 R CB -0.327 29.980 30.300 0.012 0.000 1.330 74 R HN 0.174 nan 8.270 nan 0.000 0.707 75 S N -0.882 114.808 115.700 -0.016 0.000 2.558 75 S HA 0.020 4.491 4.470 0.001 0.000 0.217 75 S C 0.160 174.681 174.600 -0.133 0.000 0.975 75 S CA -0.443 57.693 58.200 -0.107 0.000 0.912 75 S CB 0.103 63.173 63.200 -0.217 0.000 0.776 75 S HN 0.437 nan 8.310 nan 0.000 0.526 76 W N 2.338 123.686 121.300 0.080 0.000 2.387 76 W HA 0.546 5.206 4.660 0.000 0.000 0.310 76 W C -0.586 176.070 176.519 0.230 0.000 1.181 76 W CA -0.914 56.528 57.345 0.162 0.000 1.333 76 W CB 0.563 30.131 29.460 0.181 0.000 1.286 76 W HN 0.090 nan 8.180 nan 0.000 0.455 77 L N 4.535 126.003 121.223 0.409 0.000 2.282 77 L HA 0.645 4.985 4.340 0.001 0.000 0.288 77 L C 0.470 177.397 176.870 0.094 0.000 1.033 77 L CA -1.040 53.931 54.840 0.218 0.000 0.807 77 L CB 0.954 43.068 42.059 0.091 0.000 1.209 77 L HN 0.391 nan 8.230 nan 0.000 0.423 78 A N 4.240 126.948 122.820 -0.187 0.000 2.276 78 A HA 0.692 5.012 4.320 0.001 0.000 0.300 78 A C -0.401 176.792 177.584 -0.652 0.000 1.235 78 A CA -0.391 51.085 52.037 -0.935 0.000 0.867 78 A CB 0.767 18.878 19.000 -1.483 0.000 1.137 78 A HN 0.454 nan 8.150 nan 0.000 0.527 79 V N 2.507 122.121 119.914 -0.500 0.000 2.588 79 V HA 0.571 4.692 4.120 0.001 0.000 0.304 79 V C 0.014 176.052 176.094 -0.093 0.000 1.042 79 V CA -0.363 61.833 62.300 -0.174 0.000 0.877 79 V CB 2.049 33.829 31.823 -0.072 0.000 0.996 79 V HN 0.889 nan 8.190 nan 0.000 0.425 80 T N 3.965 118.546 114.554 0.045 0.000 2.812 80 T HA 0.567 4.918 4.350 0.001 0.000 0.282 80 T C -0.544 174.080 174.700 -0.127 0.000 0.990 80 T CA -0.323 61.787 62.100 0.018 0.000 0.960 80 T CB 1.612 70.490 68.868 0.016 0.000 0.948 80 T HN 0.360 nan 8.240 nan 0.000 0.438 81 V N 3.719 123.579 119.914 -0.090 0.000 2.398 81 V HA 0.324 4.444 4.120 0.001 0.000 0.286 81 V C 0.184 176.218 176.094 -0.100 0.000 1.026 81 V CA -0.937 61.306 62.300 -0.094 0.000 0.868 81 V CB 1.661 33.467 31.823 -0.027 0.000 0.982 81 V HN 0.803 nan 8.190 nan 0.000 0.443 82 D N 3.661 123.976 120.400 -0.141 0.000 2.336 82 D HA 0.038 4.678 4.640 0.001 0.000 0.249 82 D C 1.427 177.775 176.300 0.081 0.000 1.213 82 D CA 0.172 54.180 54.000 0.013 0.000 0.870 82 D CB 1.762 42.558 40.800 -0.008 0.000 1.076 82 D HN 0.766 nan 8.370 nan 0.000 0.483 83 T N 1.152 115.786 114.554 0.134 0.000 3.051 83 T HA -0.004 4.347 4.350 0.001 0.000 0.269 83 T C 1.621 176.359 174.700 0.064 0.000 1.127 83 T CA 0.785 62.930 62.100 0.076 0.000 1.107 83 T CB 0.130 69.042 68.868 0.074 0.000 0.898 83 T HN 0.290 nan 8.240 nan 0.000 0.517 84 A N 2.109 124.980 122.820 0.086 0.000 1.874 84 A HA 0.123 4.443 4.320 0.001 0.000 0.214 84 A C 2.556 180.163 177.584 0.038 0.000 1.189 84 A CA 1.440 53.513 52.037 0.060 0.000 0.615 84 A CB -0.553 18.489 19.000 0.070 0.000 0.830 84 A HN 0.716 nan 8.150 nan 0.000 0.443 85 S N -3.314 112.407 115.700 0.035 0.000 2.559 85 S HA 0.317 4.787 4.470 0.001 0.000 0.226 85 S C 0.749 175.338 174.600 -0.019 0.000 1.000 85 S CA 0.859 59.063 58.200 0.006 0.000 0.948 85 S CB 0.296 63.499 63.200 0.006 0.000 0.870 85 S HN 0.669 nan 8.310 nan 0.000 0.497 86 S N 0.193 115.884 115.700 -0.016 0.000 2.929 86 S HA -0.176 4.295 4.470 0.001 0.000 0.271 86 S C 0.668 175.227 174.600 -0.069 0.000 1.295 86 S CA 0.558 58.736 58.200 -0.037 0.000 1.277 86 S CB -2.081 61.097 63.200 -0.037 0.000 1.557 86 S HN 1.344 nan 8.310 nan 0.000 0.666 87 A N 0.161 122.932 122.820 -0.082 0.000 2.448 87 A HA 0.583 4.903 4.320 0.001 0.000 0.239 87 A C 0.159 177.662 177.584 -0.134 0.000 1.080 87 A CA 0.476 52.441 52.037 -0.121 0.000 0.779 87 A CB 0.204 19.132 19.000 -0.119 0.000 1.026 87 A HN 0.525 nan 8.150 nan 0.000 0.499 88 I N 0.614 121.103 120.570 -0.136 0.000 2.608 88 I HA 0.448 4.618 4.170 0.001 0.000 0.295 88 I C -0.911 175.138 176.117 -0.114 0.000 1.049 88 I CA -0.601 60.627 61.300 -0.120 0.000 1.063 88 I CB 2.396 40.347 38.000 -0.081 0.000 1.248 88 I HN 0.332 nan 8.210 nan 0.000 0.424 89 V N 6.334 126.180 119.914 -0.113 0.000 2.588 89 V HA 0.577 4.697 4.120 0.001 0.000 0.304 89 V C -0.615 175.501 176.094 0.036 0.000 1.042 89 V CA -0.621 61.629 62.300 -0.084 0.000 0.877 89 V CB 2.113 33.814 31.823 -0.203 0.000 0.996 89 V HN 0.411 nan 8.190 nan 0.000 0.425 90 V N 2.806 122.752 119.914 0.053 0.000 2.789 90 V HA 0.882 5.002 4.120 0.001 0.000 0.311 90 V C -0.105 176.049 176.094 0.100 0.000 1.073 90 V CA -0.582 61.773 62.300 0.091 0.000 0.921 90 V CB 2.167 34.012 31.823 0.036 0.000 1.009 90 V HN 0.970 nan 8.190 nan 0.000 0.426 91 T N 0.729 115.367 114.554 0.140 0.000 2.896 91 T HA 0.705 5.055 4.350 0.001 0.000 0.297 91 T C -0.945 173.710 174.700 -0.076 0.000 1.108 91 T CA -0.895 61.239 62.100 0.057 0.000 1.004 91 T CB 2.137 71.111 68.868 0.177 0.000 1.159 91 T HN 0.628 nan 8.240 nan 0.000 0.499 92 Q N 0.777 120.415 119.800 -0.270 0.000 2.266 92 Q HA 0.519 4.860 4.340 0.001 0.000 0.261 92 Q C -0.663 174.991 176.000 -0.577 0.000 0.985 92 Q CA -1.003 54.669 55.803 -0.218 0.000 0.873 92 Q CB 1.421 30.090 28.738 -0.115 0.000 1.306 92 Q HN 0.645 nan 8.270 nan 0.000 0.447 93 H N -0.546 118.640 119.070 0.194 0.000 2.928 93 H HA 0.224 4.780 4.556 0.001 0.000 0.371 93 H C 0.378 175.827 175.328 0.202 0.000 1.186 93 H CA -0.487 55.679 56.048 0.197 0.000 1.134 93 H CB 2.112 32.034 29.762 0.267 0.000 1.824 93 H HN 0.919 nan 8.280 nan 0.000 0.554 94 G N 0.268 109.211 108.800 0.238 0.000 2.603 94 G HA2 -0.043 3.918 3.960 0.001 0.000 0.214 94 G HA3 -0.043 3.918 3.960 0.001 0.000 0.214 94 G C 0.666 175.704 174.900 0.230 0.000 1.140 94 G CA 0.391 45.600 45.100 0.181 0.000 0.800 94 G HN 0.221 nan 8.290 nan 0.000 0.533 95 R N -0.158 120.447 120.500 0.175 0.000 2.668 95 R HA 0.333 4.673 4.340 0.001 0.000 0.272 95 R C -1.125 174.977 176.300 -0.329 0.000 1.019 95 R CA -0.712 55.397 56.100 0.014 0.000 0.894 95 R CB 1.663 31.946 30.300 -0.028 0.000 1.228 95 R HN 0.009 nan 8.270 nan 0.000 0.460 96 V N 1.496 120.941 119.914 -0.782 0.000 2.387 96 V HA 0.482 4.602 4.120 0.001 0.000 0.260 96 V C 0.649 176.228 176.094 -0.858 0.000 1.054 96 V CA -0.410 61.100 62.300 -1.317 0.000 0.967 96 V CB -0.047 30.702 31.823 -1.789 0.000 1.036 96 V HN 0.848 nan 8.190 nan 0.000 0.481 97 T N 0.684 114.819 114.554 -0.699 0.000 2.831 97 T HA 0.439 4.789 4.350 0.001 0.000 0.287 97 T C 0.945 175.357 174.700 -0.480 0.000 1.070 97 T CA 0.028 61.839 62.100 -0.482 0.000 1.010 97 T CB 1.632 70.313 68.868 -0.312 0.000 1.264 97 T HN 0.275 nan 8.240 nan 0.000 0.532 98 S N -0.150 115.339 115.700 -0.351 0.000 2.368 98 S HA -0.070 4.401 4.470 0.001 0.000 0.224 98 S C 2.184 176.571 174.600 -0.356 0.000 1.029 98 S CA 1.097 59.111 58.200 -0.311 0.000 0.988 98 S CB -0.594 62.496 63.200 -0.183 0.000 0.838 98 S HN 0.543 nan 8.310 nan 0.000 0.462 99 V N 2.294 122.005 119.914 -0.338 0.000 2.332 99 V HA -0.231 3.889 4.120 0.001 0.000 0.248 99 V C 2.680 178.414 176.094 -0.599 0.000 1.055 99 V CA 1.670 63.694 62.300 -0.460 0.000 1.038 99 V CB -1.311 30.310 31.823 -0.337 0.000 0.651 99 V HN 0.538 nan 8.190 nan 0.000 0.450 100 A N 0.125 122.684 122.820 -0.435 0.000 1.917 100 A HA -0.215 4.106 4.320 0.001 0.000 0.219 100 A C 2.432 179.730 177.584 -0.476 0.000 1.182 100 A CA 2.431 54.217 52.037 -0.419 0.000 0.633 100 A CB -0.818 17.949 19.000 -0.388 0.000 0.819 100 A HN 0.606 nan 8.150 nan 0.000 0.448 101 A N -0.885 121.677 122.820 -0.430 0.000 1.898 101 A HA -0.184 4.136 4.320 0.001 0.000 0.216 101 A C 2.110 179.193 177.584 -0.834 0.000 1.181 101 A CA 1.654 53.314 52.037 -0.628 0.000 0.620 101 A CB -0.539 18.125 19.000 -0.561 0.000 0.819 101 A HN 0.659 nan 8.150 nan 0.000 0.442 102 Q N -1.115 118.246 119.800 -0.732 0.000 2.119 102 Q HA -0.156 4.184 4.340 0.001 0.000 0.201 102 Q C 1.861 177.582 176.000 -0.466 0.000 0.972 102 Q CA 1.607 56.804 55.803 -1.009 0.000 0.847 102 Q CB -0.314 27.713 28.738 -1.184 0.000 0.903 102 Q HN 0.887 nan 8.270 nan 0.000 0.433 103 H N -1.339 117.593 119.070 -0.230 0.000 2.357 103 H HA -0.136 4.420 4.556 0.001 0.000 0.301 103 H C 2.057 177.410 175.328 0.041 0.000 1.082 103 H CA 1.108 57.160 56.048 0.007 0.000 1.342 103 H CB 0.060 29.885 29.762 0.104 0.000 1.389 103 H HN 0.344 nan 8.280 nan 0.000 0.511 104 H N 0.130 119.187 119.070 -0.022 0.000 2.290 104 H HA -0.201 4.355 4.556 0.001 0.000 0.298 104 H C 1.843 177.155 175.328 -0.026 0.000 1.087 104 H CA 1.915 57.916 56.048 -0.079 0.000 1.291 104 H CB -0.293 29.221 29.762 -0.414 0.000 1.369 104 H HN 0.348 nan 8.280 nan 0.000 0.492 105 W N 0.814 122.052 121.300 -0.103 0.000 2.358 105 W HA -0.050 4.611 4.660 0.000 0.000 0.303 105 W C 2.836 179.384 176.519 0.048 0.000 1.208 105 W CA 1.366 58.673 57.345 -0.063 0.000 1.274 105 W CB -1.277 28.175 29.460 -0.013 0.000 1.138 105 W HN 0.449 nan 8.180 nan 0.000 0.515 106 A N 0.438 123.491 122.820 0.388 0.000 1.903 106 A HA -0.264 4.056 4.320 0.001 0.000 0.219 106 A C 2.047 179.742 177.584 0.184 0.000 1.191 106 A CA 3.086 55.355 52.037 0.387 0.000 0.638 106 A CB -1.248 18.031 19.000 0.466 0.000 0.823 106 A HN 0.252 nan 8.150 nan 0.000 0.451 107 T N -0.025 114.592 114.554 0.106 0.000 2.737 107 T HA 0.045 4.395 4.350 0.001 0.000 0.265 107 T C 2.256 176.933 174.700 -0.038 0.000 1.038 107 T CA 1.604 63.719 62.100 0.025 0.000 1.144 107 T CB -0.511 68.352 68.868 -0.010 0.000 0.866 107 T HN 0.633 nan 8.240 nan 0.000 0.434 108 A N 0.995 123.726 122.820 -0.148 0.000 1.940 108 A HA -0.044 4.276 4.320 0.001 0.000 0.219 108 A C 2.255 179.850 177.584 0.018 0.000 1.176 108 A CA 1.256 53.165 52.037 -0.214 0.000 0.631 108 A CB -0.820 17.901 19.000 -0.464 0.000 0.814 108 A HN 0.540 nan 8.150 nan 0.000 0.446 109 I N -0.451 120.240 120.570 0.203 0.000 2.315 109 I HA -0.242 3.928 4.170 0.001 0.000 0.248 109 I C 2.885 179.070 176.117 0.113 0.000 1.117 109 I CA 0.920 62.350 61.300 0.216 0.000 1.404 109 I CB -0.217 37.703 38.000 -0.133 0.000 1.071 109 I HN 0.353 nan 8.210 nan 0.000 0.419 110 A N 0.096 122.966 122.820 0.085 0.000 1.969 110 A HA -0.112 4.208 4.320 0.001 0.000 0.218 110 A C 2.369 179.998 177.584 0.075 0.000 1.169 110 A CA 1.527 53.617 52.037 0.088 0.000 0.635 110 A CB -0.639 18.412 19.000 0.086 0.000 0.810 110 A HN 0.254 nan 8.150 nan 0.000 0.445 111 V N -0.799 119.146 119.914 0.053 0.000 2.446 111 V HA -0.029 4.091 4.120 0.001 0.000 0.244 111 V C 2.125 178.251 176.094 0.054 0.000 1.039 111 V CA 1.503 63.825 62.300 0.037 0.000 1.045 111 V CB -0.329 31.488 31.823 -0.010 0.000 0.681 111 V HN 0.527 nan 8.190 nan 0.000 0.459 112 L N -0.619 120.654 121.223 0.084 0.000 2.664 112 L HA 0.531 4.871 4.340 0.001 0.000 0.233 112 L C 1.005 178.015 176.870 0.233 0.000 1.113 112 L CA 0.600 55.529 54.840 0.149 0.000 0.896 112 L CB 0.180 42.318 42.059 0.130 0.000 1.163 112 L HN 0.524 nan 8.230 nan 0.000 0.497 113 G N 1.062 109.987 108.800 0.208 0.000 2.712 113 G HA2 -0.213 3.747 3.960 0.001 0.000 0.683 113 G HA3 -0.213 3.747 3.960 0.001 0.000 0.683 113 G C -0.631 174.347 174.900 0.131 0.000 1.320 113 G CA -0.778 44.410 45.100 0.147 0.000 0.847 113 G HN 0.141 nan 8.290 nan 0.000 0.553 114 R N 1.183 121.682 120.500 -0.002 0.000 2.298 114 R HA 0.462 4.802 4.340 0.001 0.000 0.310 114 R C -1.488 174.609 176.300 -0.339 0.000 1.068 114 R CA -1.067 54.917 56.100 -0.194 0.000 0.957 114 R CB 0.633 30.891 30.300 -0.070 0.000 1.003 114 R HN 0.511 nan 8.270 nan 0.000 0.454 115 P HA 0.171 nan 4.420 nan 0.000 0.279 115 P C -0.484 176.529 177.300 -0.478 0.000 1.276 115 P CA -0.446 62.181 63.100 -0.788 0.000 0.801 115 P CB 1.005 31.650 31.700 -1.757 0.000 1.127 116 K N -0.842 119.353 120.400 -0.341 0.000 2.242 116 K HA 0.347 4.668 4.320 0.001 0.000 0.200 116 K C 0.847 177.310 176.600 -0.229 0.000 1.050 116 K CA 0.604 56.760 56.287 -0.217 0.000 0.981 116 K CB 0.103 32.522 32.500 -0.134 0.000 0.795 116 K HN 0.609 nan 8.250 nan 0.000 0.477 117 A N 0.838 123.494 122.820 -0.273 0.000 2.606 117 A HA 0.724 5.044 4.320 0.001 0.000 0.293 117 A C -1.306 176.134 177.584 -0.240 0.000 1.082 117 A CA -0.710 51.198 52.037 -0.216 0.000 0.685 117 A CB 1.361 20.293 19.000 -0.113 0.000 1.284 117 A HN 0.063 nan 8.150 nan 0.000 0.408 118 I N 0.648 121.121 120.570 -0.161 0.000 2.498 118 I HA 0.388 4.558 4.170 0.001 0.000 0.290 118 I C -0.540 175.617 176.117 0.066 0.000 1.032 118 I CA -0.590 60.669 61.300 -0.070 0.000 1.073 118 I CB 2.427 40.280 38.000 -0.244 0.000 1.251 118 I HN 0.600 nan 8.210 nan 0.000 0.426 119 K N 3.943 124.393 120.400 0.082 0.000 2.235 119 K HA 0.619 4.939 4.320 0.001 0.000 0.266 119 K C -0.381 176.242 176.600 0.038 0.000 0.980 119 K CA -0.450 55.872 56.287 0.059 0.000 0.849 119 K CB 2.009 34.530 32.500 0.035 0.000 1.098 119 K HN 0.747 nan 8.250 nan 0.000 0.445 120 T N -1.301 113.254 114.554 0.003 0.000 2.864 120 T HA 0.405 4.755 4.350 0.001 0.000 0.289 120 T C -0.354 174.340 174.700 -0.009 0.000 1.082 120 T CA -1.071 60.933 62.100 -0.161 0.000 1.009 120 T CB 1.199 69.667 68.868 -0.668 0.000 1.234 120 T HN 0.510 nan 8.240 nan 0.000 0.526 121 D N 0.304 120.750 120.400 0.077 0.000 2.425 121 D HA 0.229 4.869 4.640 0.001 0.000 0.274 121 D C 0.265 176.696 176.300 0.217 0.000 1.242 121 D CA -0.728 53.359 54.000 0.144 0.000 1.060 121 D CB -0.129 40.772 40.800 0.169 0.000 1.112 121 D HN 0.560 nan 8.370 nan 0.000 0.561 122 N N -1.538 117.268 118.700 0.177 0.000 2.313 122 N HA 0.255 4.995 4.740 0.001 0.000 0.207 122 N C 0.455 176.079 175.510 0.190 0.000 1.141 122 N CA -0.002 53.154 53.050 0.176 0.000 0.830 122 N CB 0.460 39.005 38.487 0.097 0.000 1.008 122 N HN 0.544 nan 8.380 nan 0.000 0.481 123 G N 0.586 109.531 108.800 0.242 0.000 2.469 123 G HA2 -0.004 3.957 3.960 0.001 0.000 0.229 123 G HA3 -0.004 3.957 3.960 0.001 0.000 0.229 123 G C 0.619 175.518 174.900 -0.001 0.000 1.222 123 G CA -0.077 45.060 45.100 0.062 0.000 0.861 123 G HN 0.322 nan 8.290 nan 0.000 0.538 127 T N -1.694 113.048 114.554 0.314 0.000 3.085 127 T HA 0.309 4.660 4.350 0.001 0.000 0.264 127 T C 0.762 175.558 174.700 0.160 0.000 1.019 127 T CA 0.473 62.738 62.100 0.275 0.000 0.910 127 T CB -0.218 68.781 68.868 0.219 0.000 1.059 127 T HN 0.144 nan 8.240 nan 0.000 0.542 128 S N 1.239 117.004 115.700 0.107 0.000 2.580 128 S HA 0.272 4.742 4.470 0.001 0.000 0.266 128 S C 1.420 176.074 174.600 0.090 0.000 1.354 128 S CA -0.732 57.505 58.200 0.062 0.000 1.008 128 S CB 0.890 64.094 63.200 0.008 0.000 0.898 128 S HN 0.057 nan 8.310 nan 0.000 0.555 129 K N 1.016 121.460 120.400 0.072 0.000 2.074 129 K HA -0.104 4.216 4.320 0.001 0.000 0.209 129 K C 2.529 179.194 176.600 0.109 0.000 1.048 129 K CA 1.659 57.996 56.287 0.084 0.000 0.926 129 K CB -1.159 31.378 32.500 0.061 0.000 0.713 129 K HN 0.715 nan 8.250 nan 0.000 0.444 130 S N 0.151 115.909 115.700 0.096 0.000 2.353 130 S HA -0.153 4.318 4.470 0.001 0.000 0.222 130 S C 1.957 176.672 174.600 0.192 0.000 1.035 130 S CA 2.235 60.507 58.200 0.120 0.000 1.025 130 S CB -0.319 62.918 63.200 0.062 0.000 0.902 130 S HN 0.373 nan 8.310 nan 0.000 0.440 131 T N 2.016 116.667 114.554 0.162 0.000 2.746 131 T HA -0.004 4.346 4.350 0.001 0.000 0.267 131 T C 1.964 176.842 174.700 0.297 0.000 1.039 131 T CA 1.135 63.378 62.100 0.239 0.000 1.142 131 T CB -0.241 68.750 68.868 0.205 0.000 0.866 131 T HN 0.403 nan 8.240 nan 0.000 0.444 132 R N 0.602 121.238 120.500 0.226 0.000 2.120 132 R HA -0.073 4.268 4.340 0.001 0.000 0.234 132 R C 2.522 178.945 176.300 0.204 0.000 1.123 132 R CA 1.257 57.484 56.100 0.211 0.000 0.975 132 R CB -0.143 30.265 30.300 0.180 0.000 0.866 132 R HN 0.312 nan 8.270 nan 0.000 0.446 133 E N 0.086 120.409 120.200 0.206 0.000 2.107 133 E HA -0.185 4.165 4.350 0.001 0.000 0.191 133 E C 1.571 178.310 176.600 0.232 0.000 0.982 133 E CA 1.006 57.511 56.400 0.176 0.000 0.809 133 E CB -0.288 29.499 29.700 0.145 0.000 0.756 133 E HN 0.338 nan 8.360 nan 0.000 0.459 134 W N 0.612 121.999 121.300 0.145 0.000 2.358 134 W HA -0.106 4.555 4.660 0.000 0.000 0.303 134 W C 1.763 178.450 176.519 0.280 0.000 1.208 134 W CA 1.771 59.249 57.345 0.223 0.000 1.274 134 W CB -0.206 29.415 29.460 0.267 0.000 1.138 134 W HN 0.110 nan 8.180 nan 0.000 0.515 135 L N 0.012 121.568 121.223 0.554 0.000 2.093 135 L HA -0.151 4.189 4.340 0.001 0.000 0.208 135 L C 2.681 179.632 176.870 0.134 0.000 1.085 135 L CA 1.207 56.233 54.840 0.311 0.000 0.755 135 L CB -1.264 40.883 42.059 0.148 0.000 0.904 135 L HN 0.069 nan 8.230 nan 0.000 0.435 136 A N 0.138 123.029 122.820 0.118 0.000 1.877 136 A HA -0.251 4.070 4.320 0.001 0.000 0.216 136 A C 2.420 179.995 177.584 -0.015 0.000 1.186 136 A CA 1.697 53.762 52.037 0.047 0.000 0.620 136 A CB -0.606 18.422 19.000 0.047 0.000 0.822 136 A HN 0.337 nan 8.150 nan 0.000 0.443 137 R N -1.870 118.589 120.500 -0.068 0.000 2.159 137 R HA -0.201 4.140 4.340 0.001 0.000 0.237 137 R C 1.687 177.785 176.300 -0.337 0.000 1.131 137 R CA 1.756 57.728 56.100 -0.215 0.000 0.982 137 R CB -0.280 29.819 30.300 -0.334 0.000 0.868 137 R HN 0.713 nan 8.270 nan 0.000 0.453 138 W N -0.664 120.452 121.300 -0.307 0.000 2.863 138 W HA 0.226 4.886 4.660 0.000 0.000 0.258 138 W C 1.164 177.558 176.519 -0.208 0.000 1.298 138 W CA 0.848 58.007 57.345 -0.311 0.000 1.451 138 W CB 0.512 29.714 29.460 -0.430 0.000 1.107 138 W HN 0.383 nan 8.180 nan 0.000 0.641 139 G N 0.870 109.693 108.800 0.038 0.000 2.137 139 G HA2 -0.296 3.664 3.960 0.001 0.000 0.237 139 G HA3 -0.296 3.664 3.960 0.001 0.000 0.237 139 G C -0.182 174.705 174.900 -0.021 0.000 1.002 139 G CA -0.319 44.779 45.100 -0.003 0.000 0.702 139 G HN 0.153 nan 8.290 nan 0.000 0.515 140 I N 1.058 121.610 120.570 -0.030 0.000 2.392 140 I HA 0.630 4.800 4.170 0.001 0.000 0.295 140 I C 0.882 176.947 176.117 -0.087 0.000 0.985 140 I CA -0.521 60.707 61.300 -0.120 0.000 1.221 140 I CB 1.774 39.631 38.000 -0.238 0.000 1.366 140 I HN 0.282 nan 8.210 nan 0.000 0.467 141 A N 5.859 128.624 122.820 -0.091 0.000 2.340 141 A HA 0.363 4.684 4.320 0.001 0.000 0.268 141 A C -0.650 176.932 177.584 -0.003 0.000 1.100 141 A CA -0.166 51.850 52.037 -0.035 0.000 0.803 141 A CB 0.331 19.306 19.000 -0.042 0.000 1.043 141 A HN 0.870 nan 8.150 nan 0.000 0.488 142 H N 0.329 119.351 119.070 -0.080 0.000 2.600 142 H HA 0.622 5.178 4.556 0.001 0.000 0.357 142 H C -1.128 174.177 175.328 -0.038 0.000 1.106 142 H CA -0.063 55.940 56.048 -0.074 0.000 1.193 142 H CB 1.766 31.507 29.762 -0.035 0.000 1.594 142 H HN 0.744 nan 8.280 nan 0.000 0.526 143 T N 1.756 116.154 114.554 -0.260 0.000 2.909 143 T HA 0.168 4.518 4.350 0.001 0.000 0.299 143 T C 0.474 174.969 174.700 -0.342 0.000 1.073 143 T CA -0.181 61.737 62.100 -0.304 0.000 0.999 143 T CB 1.391 70.184 68.868 -0.124 0.000 1.098 143 T HN 0.742 nan 8.240 nan 0.000 0.477 144 T N 0.338 114.731 114.554 -0.267 0.000 3.182 144 T HA 0.568 4.919 4.350 0.001 0.000 0.277 144 T C 1.379 176.041 174.700 -0.064 0.000 1.013 144 T CA 0.714 62.730 62.100 -0.141 0.000 0.900 144 T CB -0.456 68.353 68.868 -0.098 0.000 1.098 144 T HN 1.607 nan 8.240 nan 0.000 0.543 145 G N 2.625 111.385 108.800 -0.067 0.000 2.531 145 G HA2 -0.188 3.772 3.960 0.001 0.000 0.274 145 G HA3 -0.188 3.772 3.960 0.001 0.000 0.274 145 G C -0.534 174.350 174.900 -0.027 0.000 1.159 145 G CA 0.016 45.094 45.100 -0.036 0.000 0.969 145 G HN 0.726 nan 8.290 nan 0.000 0.554 146 I N 2.702 123.265 120.570 -0.012 0.000 2.460 146 I HA 0.491 4.661 4.170 0.001 0.000 0.298 146 I C -1.933 174.184 176.117 -0.000 0.000 0.989 146 I CA -2.620 58.675 61.300 -0.007 0.000 1.173 146 I CB 1.674 39.672 38.000 -0.003 0.000 1.338 146 I HN 0.290 nan 8.210 nan 0.000 0.456 147 P HA 0.176 nan 4.420 nan 0.000 0.252 147 P C 0.523 177.828 177.300 0.008 0.000 1.694 147 P CA 0.219 63.322 63.100 0.006 0.000 1.163 147 P CB 0.048 31.751 31.700 0.004 0.000 1.934 148 G N 2.689 111.496 108.800 0.011 0.000 2.247 148 G HA2 -0.211 3.749 3.960 0.001 0.000 0.111 148 G HA3 -0.211 3.749 3.960 0.001 0.000 0.111 148 G C 0.931 175.838 174.900 0.012 0.000 1.045 148 G CA -0.186 44.921 45.100 0.013 0.000 0.715 148 G HN 0.365 nan 8.290 nan 0.000 0.485 149 N N 0.913 119.620 118.700 0.013 0.000 2.064 149 N HA -0.231 4.509 4.740 0.001 0.000 0.200 149 N C 2.055 177.573 175.510 0.014 0.000 1.028 149 N CA 2.936 55.994 53.050 0.012 0.000 0.880 149 N CB -0.152 38.345 38.487 0.017 0.000 1.062 149 N HN 1.400 nan 8.380 nan 0.000 0.454 150 S N -3.086 112.624 115.700 0.018 0.000 1.402 150 S HA -0.258 4.212 4.470 0.001 0.000 0.247 150 S C 0.325 174.937 174.600 0.020 0.000 0.661 150 S CA 1.756 59.966 58.200 0.018 0.000 1.198 150 S CB -1.521 61.688 63.200 0.014 0.000 1.282 150 S HN 0.642 nan 8.310 nan 0.000 0.501 151 Q N -0.625 119.185 119.800 0.018 0.000 3.018 151 Q HA 0.596 4.937 4.340 0.001 0.000 0.209 151 Q C 1.339 177.351 176.000 0.019 0.000 1.036 151 Q CA -0.182 55.632 55.803 0.018 0.000 0.886 151 Q CB 0.463 29.210 28.738 0.014 0.000 2.058 151 Q HN 1.320 nan 8.270 nan 0.000 0.452 152 G N -0.491 108.320 108.800 0.018 0.000 2.217 152 G HA2 -0.235 3.725 3.960 0.001 0.000 0.246 152 G HA3 -0.235 3.725 3.960 0.001 0.000 0.246 152 G C 0.528 175.441 174.900 0.023 0.000 0.990 152 G CA 0.327 45.438 45.100 0.017 0.000 0.627 152 G HN 0.356 nan 8.290 nan 0.000 0.522 153 Q N -0.683 119.134 119.800 0.028 0.000 2.118 153 Q HA 0.539 4.879 4.340 0.001 0.000 0.219 153 Q C 2.198 178.219 176.000 0.034 0.000 0.794 153 Q CA 0.707 56.531 55.803 0.035 0.000 1.035 153 Q CB 0.935 29.699 28.738 0.043 0.000 1.177 153 Q HN 0.714 nan 8.270 nan 0.000 0.478 154 A N 0.584 123.421 122.820 0.028 0.000 1.978 154 A HA -0.162 4.158 4.320 0.001 0.000 0.220 154 A C 2.037 179.634 177.584 0.022 0.000 1.170 154 A CA 1.230 53.281 52.037 0.024 0.000 0.636 154 A CB -0.244 18.767 19.000 0.019 0.000 0.810 154 A HN 0.292 nan 8.150 nan 0.000 0.448 155 M N -1.404 118.209 119.600 0.022 0.000 2.156 155 M HA -0.088 4.392 4.480 0.001 0.000 0.264 155 M C 2.199 178.509 176.300 0.017 0.000 1.067 155 M CA 1.460 56.770 55.300 0.016 0.000 1.131 155 M CB -0.342 32.268 32.600 0.017 0.000 1.368 155 M HN 0.325 nan 8.290 nan 0.000 0.416 156 V N 0.468 120.398 119.914 0.026 0.000 2.490 156 V HA -0.246 3.874 4.120 0.001 0.000 0.250 156 V C 1.724 177.835 176.094 0.029 0.000 1.061 156 V CA 2.083 64.398 62.300 0.026 0.000 1.064 156 V CB -0.307 31.538 31.823 0.037 0.000 0.670 156 V HN 0.474 nan 8.190 nan 0.000 0.461 157 E N -0.341 119.879 120.200 0.034 0.000 2.152 157 E HA -0.189 4.161 4.350 0.001 0.000 0.192 157 E C 2.318 178.933 176.600 0.025 0.000 0.983 157 E CA 1.103 57.525 56.400 0.036 0.000 0.818 157 E CB -0.127 29.596 29.700 0.039 0.000 0.758 157 E HN 0.633 nan 8.360 nan 0.000 0.467 158 R N 0.776 121.286 120.500 0.018 0.000 2.073 158 R HA -0.052 4.288 4.340 0.001 0.000 0.229 158 R C 2.167 178.471 176.300 0.006 0.000 1.120 158 R CA 1.293 57.400 56.100 0.011 0.000 0.967 158 R CB -0.208 30.096 30.300 0.006 0.000 0.862 158 R HN 0.104 nan 8.270 nan 0.000 0.436 159 A N 1.533 124.355 122.820 0.004 0.000 1.883 159 A HA -0.226 4.095 4.320 0.001 0.000 0.217 159 A C 1.815 179.401 177.584 0.003 0.000 1.186 159 A CA 1.815 53.850 52.037 -0.003 0.000 0.624 159 A CB -0.805 18.190 19.000 -0.008 0.000 0.822 159 A HN 0.466 nan 8.150 nan 0.000 0.444 160 N N -0.453 118.255 118.700 0.013 0.000 2.018 160 N HA -0.195 4.546 4.740 0.001 0.000 0.196 160 N C 1.890 177.410 175.510 0.017 0.000 1.043 160 N CA 1.733 54.796 53.050 0.022 0.000 0.856 160 N CB -0.516 37.995 38.487 0.040 0.000 1.042 160 N HN 0.589 nan 8.380 nan 0.000 0.423 161 R N 0.705 121.215 120.500 0.016 0.000 2.070 161 R HA -0.007 4.334 4.340 0.001 0.000 0.233 161 R C 2.296 178.600 176.300 0.006 0.000 1.137 161 R CA 0.974 57.080 56.100 0.011 0.000 0.945 161 R CB -0.347 29.960 30.300 0.011 0.000 0.845 161 R HN 0.191 nan 8.270 nan 0.000 0.430 162 L N 0.760 121.985 121.223 0.003 0.000 2.079 162 L HA -0.226 4.114 4.340 0.001 0.000 0.210 162 L C 2.509 179.380 176.870 0.001 0.000 1.081 162 L CA 0.666 55.506 54.840 -0.001 0.000 0.752 162 L CB -0.534 41.520 42.059 -0.008 0.000 0.896 162 L HN 0.272 nan 8.230 nan 0.000 0.433 163 L N 0.249 121.473 121.223 0.002 0.000 1.994 163 L HA -0.219 4.121 4.340 0.001 0.000 0.208 163 L C 2.521 179.397 176.870 0.009 0.000 1.071 163 L CA 1.882 56.725 54.840 0.006 0.000 0.745 163 L CB -0.544 41.519 42.059 0.006 0.000 0.892 163 L HN 0.092 nan 8.230 nan 0.000 0.431 164 K N -0.754 119.651 120.400 0.008 0.000 2.147 164 K HA -0.217 4.104 4.320 0.001 0.000 0.205 164 K C 1.830 178.435 176.600 0.008 0.000 1.049 164 K CA 1.606 57.896 56.287 0.005 0.000 0.936 164 K CB -0.270 32.231 32.500 0.001 0.000 0.722 164 K HN 0.420 nan 8.250 nan 0.000 0.446 165 D N 0.789 121.193 120.400 0.008 0.000 2.117 165 D HA -0.147 4.493 4.640 0.001 0.000 0.198 165 D C 1.855 178.163 176.300 0.014 0.000 0.982 165 D CA 1.137 55.142 54.000 0.009 0.000 0.828 165 D CB 0.163 40.967 40.800 0.007 0.000 0.967 165 D HN -0.107 nan 8.370 nan 0.000 0.464 166 K N 0.245 120.654 120.400 0.015 0.000 2.097 166 K HA -0.019 4.301 4.320 0.001 0.000 0.206 166 K C 1.898 178.517 176.600 0.032 0.000 1.049 166 K CA 0.912 57.213 56.287 0.022 0.000 0.933 166 K CB -0.406 32.106 32.500 0.021 0.000 0.717 166 K HN 0.249 nan 8.250 nan 0.000 0.442 167 I N 0.067 120.655 120.570 0.029 0.000 2.179 167 I HA -0.263 3.907 4.170 0.001 0.000 0.242 167 I C 2.622 178.764 176.117 0.041 0.000 1.088 167 I CA 1.286 62.608 61.300 0.036 0.000 1.357 167 I CB -0.279 37.736 38.000 0.024 0.000 1.051 167 I HN 0.200 nan 8.210 nan 0.000 0.409 168 R N 0.930 121.447 120.500 0.029 0.000 2.083 168 R HA -0.193 4.148 4.340 0.001 0.000 0.237 168 R C 2.424 178.745 176.300 0.034 0.000 1.137 168 R CA 2.276 58.395 56.100 0.031 0.000 0.951 168 R CB -0.375 29.936 30.300 0.018 0.000 0.851 168 R HN 0.402 nan 8.270 nan 0.000 0.434 169 V N -0.192 119.738 119.914 0.027 0.000 2.358 169 V HA -0.149 3.971 4.120 0.001 0.000 0.246 169 V C 2.096 178.207 176.094 0.029 0.000 1.047 169 V CA 1.594 63.907 62.300 0.023 0.000 1.035 169 V CB -0.437 31.396 31.823 0.017 0.000 0.658 169 V HN 0.301 nan 8.190 nan 0.000 0.452 170 L N 0.689 121.937 121.223 0.042 0.000 2.093 170 L HA 0.022 4.362 4.340 0.001 0.000 0.208 170 L C 3.065 179.973 176.870 0.062 0.000 1.085 170 L CA 1.513 56.383 54.840 0.049 0.000 0.755 170 L CB -1.012 41.087 42.059 0.066 0.000 0.904 170 L HN 0.446 nan 8.230 nan 0.000 0.435 171 A N 0.221 123.100 122.820 0.097 0.000 1.877 171 A HA -0.219 4.101 4.320 0.001 0.000 0.216 171 A C 2.184 179.825 177.584 0.094 0.000 1.186 171 A CA 1.693 53.842 52.037 0.186 0.000 0.620 171 A CB -0.441 18.678 19.000 0.199 0.000 0.822 171 A HN 0.434 nan 8.150 nan 0.000 0.443 172 E N -0.770 119.458 120.200 0.046 0.000 2.150 172 E HA -0.084 4.266 4.350 0.001 0.000 0.193 172 E C 2.052 178.615 176.600 -0.062 0.000 0.985 172 E CA 0.612 57.009 56.400 -0.005 0.000 0.814 172 E CB -0.329 29.374 29.700 0.005 0.000 0.752 172 E HN 0.623 nan 8.360 nan 0.000 0.466 173 G N 1.199 109.972 108.800 -0.046 0.000 2.448 173 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 173 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 173 G C 1.044 175.862 174.900 -0.136 0.000 1.127 173 G CA 0.750 45.811 45.100 -0.065 0.000 0.766 173 G HN 0.127 nan 8.290 nan 0.000 0.552 174 D N -0.031 120.235 120.400 -0.222 0.000 2.340 174 D HA 0.195 4.835 4.640 0.001 0.000 0.220 174 D C 1.914 177.764 176.300 -0.749 0.000 1.039 174 D CA 0.829 54.560 54.000 -0.449 0.000 0.866 174 D CB 0.099 40.592 40.800 -0.512 0.000 0.913 174 D HN 0.375 nan 8.370 nan 0.000 0.523 175 G N 0.680 109.193 108.800 -0.478 0.000 2.131 175 G HA2 -0.251 3.710 3.960 0.001 0.000 0.223 175 G HA3 -0.251 3.710 3.960 0.001 0.000 0.223 175 G C -0.164 174.551 174.900 -0.309 0.000 0.990 175 G CA -0.500 44.379 45.100 -0.367 0.000 0.671 175 G HN 0.191 nan 8.290 nan 0.000 0.521 176 F N 0.718 120.664 119.950 -0.006 0.000 2.308 176 F HA 0.624 5.151 4.527 0.001 0.000 0.370 176 F C 1.311 177.106 175.800 -0.009 0.000 1.100 176 F CA -1.505 56.490 58.000 -0.008 0.000 1.108 176 F CB 1.243 40.238 39.000 -0.009 0.000 1.293 176 F HN -0.077 nan 8.300 nan 0.000 0.478 177 M N 0.848 120.536 119.600 0.145 0.000 2.502 177 M HA 0.126 4.606 4.480 0.001 0.000 0.243 177 M C 0.866 177.205 176.300 0.064 0.000 1.130 177 M CA 0.619 55.965 55.300 0.077 0.000 1.055 177 M CB -0.449 32.177 32.600 0.043 0.000 1.457 177 M HN 0.330 nan 8.290 nan 0.000 0.488 178 K N 0.271 120.717 120.400 0.075 0.000 3.064 178 K HA 0.420 4.741 4.320 0.001 0.000 0.289 178 K C 0.324 176.932 176.600 0.012 0.000 0.975 178 K CA -0.523 55.782 56.287 0.032 0.000 1.380 178 K CB -0.165 32.348 32.500 0.021 0.000 3.395 178 K HN -0.021 nan 8.250 nan 0.000 1.073 179 R N 0.777 121.264 120.500 -0.022 0.000 2.641 179 R HA 0.277 4.617 4.340 0.001 0.000 0.269 179 R C -0.186 176.039 176.300 -0.125 0.000 1.074 179 R CA -0.137 55.925 56.100 -0.063 0.000 1.133 179 R CB 0.171 30.427 30.300 -0.074 0.000 1.029 179 R HN 0.277 nan 8.270 nan 0.000 0.488 180 I N 5.328 125.788 120.570 -0.182 0.000 2.365 180 I HA 0.228 4.399 4.170 0.001 0.000 0.291 180 I C -1.910 173.967 176.117 -0.399 0.000 1.004 180 I CA -2.342 58.715 61.300 -0.406 0.000 1.311 180 I CB 1.523 39.345 38.000 -0.296 0.000 1.401 180 I HN 0.470 nan 8.210 nan 0.000 0.491 181 P HA -0.058 nan 4.420 nan 0.000 0.264 181 P C 0.592 177.749 177.300 -0.238 0.000 1.173 181 P CA 0.399 63.299 63.100 -0.334 0.000 0.761 181 P CB 0.400 31.878 31.700 -0.370 0.000 0.794 182 T N 0.573 115.040 114.554 -0.146 0.000 2.788 182 T HA -0.147 4.203 4.350 0.001 0.000 0.268 182 T C 1.742 176.390 174.700 -0.087 0.000 1.044 182 T CA 2.042 64.080 62.100 -0.103 0.000 1.139 182 T CB -0.652 68.173 68.868 -0.071 0.000 0.867 182 T HN 0.576 nan 8.240 nan 0.000 0.454 183 S N 1.491 117.143 115.700 -0.080 0.000 2.442 183 S HA -0.015 4.455 4.470 0.001 0.000 0.236 183 S C 1.766 176.334 174.600 -0.052 0.000 1.007 183 S CA 0.602 58.770 58.200 -0.053 0.000 0.965 183 S CB -0.213 62.964 63.200 -0.039 0.000 0.773 183 S HN 0.409 nan 8.310 nan 0.000 0.504 184 K N 0.855 121.201 120.400 -0.091 0.000 2.352 184 K HA 0.185 4.505 4.320 0.001 0.000 0.194 184 K C 2.109 178.671 176.600 -0.063 0.000 1.038 184 K CA 0.196 56.441 56.287 -0.069 0.000 1.023 184 K CB -0.106 32.306 32.500 -0.147 0.000 0.840 184 K HN 0.509 nan 8.250 nan 0.000 0.519 185 Q N 0.478 120.226 119.800 -0.086 0.000 2.096 185 Q HA -0.128 4.212 4.340 0.001 0.000 0.204 185 Q C 2.184 178.168 176.000 -0.027 0.000 0.982 185 Q CA 1.654 57.420 55.803 -0.060 0.000 0.850 185 Q CB -0.404 28.293 28.738 -0.068 0.000 0.901 185 Q HN 0.409 nan 8.270 nan 0.000 0.422 186 G N 1.260 110.044 108.800 -0.027 0.000 2.529 186 G HA2 -0.320 3.641 3.960 0.001 0.000 0.219 186 G HA3 -0.320 3.641 3.960 0.001 0.000 0.219 186 G C 1.147 176.046 174.900 -0.001 0.000 1.177 186 G CA 1.101 46.192 45.100 -0.015 0.000 0.773 186 G HN 0.347 nan 8.290 nan 0.000 0.573 187 E N -0.462 119.741 120.200 0.005 0.000 2.158 187 E HA 0.098 4.449 4.350 0.001 0.000 0.191 187 E C 2.484 179.101 176.600 0.029 0.000 0.982 187 E CA 0.038 56.445 56.400 0.012 0.000 0.823 187 E CB -0.052 29.654 29.700 0.009 0.000 0.766 187 E HN 0.393 nan 8.360 nan 0.000 0.468 188 L N 0.824 122.069 121.223 0.037 0.000 2.017 188 L HA -0.183 4.158 4.340 0.001 0.000 0.208 188 L C 2.383 179.282 176.870 0.050 0.000 1.073 188 L CA 0.798 55.672 54.840 0.056 0.000 0.745 188 L CB -0.098 42.003 42.059 0.070 0.000 0.894 188 L HN 0.167 nan 8.230 nan 0.000 0.432 189 L N -0.256 120.986 121.223 0.031 0.000 2.046 189 L HA -0.150 4.190 4.340 0.001 0.000 0.208 189 L C 2.536 179.434 176.870 0.046 0.000 1.077 189 L CA 2.010 56.868 54.840 0.030 0.000 0.747 189 L CB -0.777 41.289 42.059 0.011 0.000 0.896 189 L HN 0.256 nan 8.230 nan 0.000 0.432 190 A N -0.553 122.294 122.820 0.045 0.000 1.883 190 A HA -0.287 4.033 4.320 0.001 0.000 0.217 190 A C 2.475 180.125 177.584 0.110 0.000 1.186 190 A CA 2.106 54.181 52.037 0.063 0.000 0.624 190 A CB -0.706 18.317 19.000 0.037 0.000 0.822 190 A HN 0.493 nan 8.150 nan 0.000 0.444 191 K N -0.409 120.050 120.400 0.099 0.000 2.063 191 K HA -0.149 4.171 4.320 0.001 0.000 0.208 191 K C 2.203 178.925 176.600 0.204 0.000 1.048 191 K CA 1.293 57.671 56.287 0.151 0.000 0.928 191 K CB -0.344 32.213 32.500 0.095 0.000 0.713 191 K HN 0.394 nan 8.250 nan 0.000 0.442 192 A N 1.463 124.359 122.820 0.126 0.000 1.883 192 A HA -0.223 4.097 4.320 0.001 0.000 0.217 192 A C 2.146 179.779 177.584 0.083 0.000 1.186 192 A CA 1.866 53.958 52.037 0.093 0.000 0.624 192 A CB -0.534 18.501 19.000 0.058 0.000 0.822 192 A HN 0.511 nan 8.150 nan 0.000 0.444 193 M N -1.839 117.818 119.600 0.095 0.000 2.132 193 M HA -0.135 4.345 4.480 0.001 0.000 0.263 193 M C 2.140 178.508 176.300 0.115 0.000 1.065 193 M CA 2.195 57.541 55.300 0.075 0.000 1.122 193 M CB -0.319 32.327 32.600 0.076 0.000 1.365 193 M HN 0.583 nan 8.290 nan 0.000 0.411 194 Y N 0.982 121.350 120.300 0.114 0.000 2.070 194 Y HA -0.224 4.326 4.550 0.000 0.000 0.280 194 Y C 2.210 178.235 175.900 0.208 0.000 1.148 194 Y CA 2.128 60.366 58.100 0.230 0.000 1.125 194 Y CB -1.017 37.537 38.460 0.156 0.000 0.975 194 Y HN 0.280 nan 8.280 nan 0.000 0.492 195 A N 0.412 123.158 122.820 -0.122 0.000 1.940 195 A HA -0.145 4.175 4.320 0.001 0.000 0.219 195 A C 2.226 179.706 177.584 -0.174 0.000 1.176 195 A CA 1.967 53.860 52.037 -0.240 0.000 0.631 195 A CB -1.146 17.850 19.000 -0.007 0.000 0.814 195 A HN 0.591 nan 8.150 nan 0.000 0.446 196 L N -0.879 120.281 121.223 -0.105 0.000 2.509 196 L HA 0.035 4.375 4.340 0.001 0.000 0.222 196 L C 1.686 178.462 176.870 -0.157 0.000 1.123 196 L CA 0.317 55.097 54.840 -0.100 0.000 0.856 196 L CB -0.154 41.869 42.059 -0.059 0.000 0.985 196 L HN 0.288 nan 8.230 nan 0.000 0.456 197 N N -2.010 116.548 118.700 -0.236 0.000 2.463 197 N HA 0.039 4.779 4.740 0.001 0.000 0.183 197 N C 1.264 176.459 175.510 -0.525 0.000 1.064 197 N CA 0.624 53.429 53.050 -0.409 0.000 0.879 197 N CB 0.386 38.502 38.487 -0.619 0.000 1.148 197 N HN 0.327 nan 8.380 nan 0.000 0.451 198 H N -1.210 117.766 119.070 -0.157 0.000 4.375 198 H HA 0.282 4.839 4.556 0.001 0.000 0.127 198 H C -0.063 175.111 175.328 -0.258 0.000 1.246 198 H CA -0.043 55.906 56.048 -0.164 0.000 1.022 198 H CB -0.158 29.671 29.762 0.111 0.000 1.472 198 H HN -0.115 nan 8.280 nan 0.000 0.308 199 F N 0.000 119.772 119.950 -0.296 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.873 58.000 -0.212 0.000 1.383 199 F CB 0.000 39.023 39.000 0.038 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574