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 3df2_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 K N -0.092 120.339 120.400 0.053 0.000 2.670 2 K HA 0.539 4.859 4.320 0.000 0.000 0.289 2 K C -1.474 175.189 176.600 0.106 0.000 1.045 2 K CA -0.482 55.847 56.287 0.071 0.000 0.834 2 K CB 1.041 33.575 32.500 0.057 0.000 1.531 2 K HN 0.737 nan 8.250 nan 0.000 0.376 3 T N -1.477 113.173 114.554 0.159 0.000 2.936 3 T HA 0.502 4.852 4.350 0.000 0.000 0.282 3 T C 0.484 175.303 174.700 0.199 0.000 1.003 3 T CA -0.784 61.475 62.100 0.266 0.000 1.005 3 T CB 0.806 69.922 68.868 0.414 0.000 1.097 3 T HN 0.419 nan 8.240 nan 0.000 0.532 4 F N 0.828 120.789 119.950 0.018 0.000 2.705 4 F HA 0.307 4.834 4.527 0.000 0.000 0.311 4 F C 0.880 176.138 175.800 -0.903 0.000 1.227 4 F CA 1.417 59.190 58.000 -0.380 0.000 1.356 4 F CB 0.289 39.101 39.000 -0.312 0.000 1.124 4 F HN 0.861 nan 8.300 nan 0.000 0.605 5 T N 2.486 115.852 114.554 -1.980 0.000 4.249 5 T HA 0.431 4.781 4.350 0.000 0.000 0.374 5 T C -1.000 172.911 174.700 -1.314 0.000 0.858 5 T CA -0.309 60.980 62.100 -1.352 0.000 0.976 5 T CB -0.883 67.623 68.868 -0.603 0.000 1.224 5 T HN 1.117 nan 8.240 nan 0.000 0.447 6 A N 4.994 127.232 122.820 -0.970 0.000 2.561 6 A HA 0.541 4.861 4.320 0.000 0.000 0.234 6 A C 0.343 177.755 177.584 -0.288 0.000 1.055 6 A CA 0.152 51.923 52.037 -0.443 0.000 0.756 6 A CB 0.246 19.187 19.000 -0.098 0.000 0.986 6 A HN 0.655 nan 8.150 nan 0.000 0.505 7 K N 2.927 123.231 120.400 -0.160 0.000 2.211 7 K HA 0.307 4.627 4.320 0.000 0.000 0.275 7 K C -2.309 174.272 176.600 -0.031 0.000 1.024 7 K CA -2.230 54.005 56.287 -0.086 0.000 0.887 7 K CB 0.947 33.410 32.500 -0.061 0.000 1.084 7 K HN 0.270 nan 8.250 nan 0.000 0.463 8 P HA -0.197 nan 4.420 nan 0.000 0.221 8 P C 0.233 177.544 177.300 0.020 0.000 1.141 8 P CA 1.441 64.546 63.100 0.009 0.000 0.794 8 P CB 0.502 32.215 31.700 0.020 0.000 0.764 9 E N -1.586 118.623 120.200 0.015 0.000 2.057 9 E HA -0.029 4.321 4.350 0.000 0.000 0.191 9 E C 1.115 177.735 176.600 0.032 0.000 0.959 9 E CA 1.068 57.483 56.400 0.025 0.000 0.828 9 E CB -1.462 28.248 29.700 0.017 0.000 0.800 9 E HN 0.149 nan 8.360 nan 0.000 0.460 10 T N 0.557 115.127 114.554 0.027 0.000 4.492 10 T HA 0.249 4.599 4.350 0.000 0.000 0.222 10 T C 0.136 174.869 174.700 0.055 0.000 0.836 10 T CA -0.402 61.722 62.100 0.040 0.000 0.900 10 T CB -1.185 67.707 68.868 0.041 0.000 1.399 10 T HN -0.183 nan 8.240 nan 0.000 0.877 11 V N 2.368 122.317 119.914 0.058 0.000 2.834 11 V HA 0.408 4.528 4.120 0.000 0.000 0.313 11 V C 1.459 177.605 176.094 0.086 0.000 1.060 11 V CA -1.115 61.227 62.300 0.071 0.000 0.989 11 V CB 1.929 33.791 31.823 0.065 0.000 1.041 11 V HN 0.569 nan 8.190 nan 0.000 0.459 12 K N 1.920 122.378 120.400 0.097 0.000 2.078 12 K HA 0.155 4.475 4.320 0.000 0.000 0.203 12 K C 0.990 177.672 176.600 0.137 0.000 1.043 12 K CA 0.188 56.539 56.287 0.107 0.000 0.960 12 K CB 0.038 32.603 32.500 0.108 0.000 0.761 12 K HN 0.511 nan 8.250 nan 0.000 0.448 13 R N 0.479 121.072 120.500 0.156 0.000 1.478 13 R HA -0.173 4.167 4.340 0.000 0.000 0.042 13 R C -0.775 175.660 176.300 0.226 0.000 0.955 13 R CA 2.067 58.297 56.100 0.218 0.000 1.937 13 R CB -2.533 27.985 30.300 0.364 0.000 0.236 13 R HN 0.649 nan 8.270 nan 0.000 0.725 14 D N -1.355 119.160 120.400 0.192 0.000 10.484 14 D HA -0.180 4.460 4.640 0.000 0.000 0.318 14 D C -0.432 175.887 176.300 0.032 0.000 3.002 14 D CA 1.554 55.610 54.000 0.092 0.000 2.679 14 D CB -0.679 40.160 40.800 0.066 0.000 1.149 14 D HN 0.284 nan 8.370 nan 0.000 0.891 15 W N 1.154 122.320 121.300 -0.224 0.000 2.332 15 W HA 0.645 5.305 4.660 0.000 0.000 0.351 15 W C 0.242 176.448 176.519 -0.521 0.000 1.195 15 W CA 0.034 57.282 57.345 -0.163 0.000 1.334 15 W CB 0.770 30.160 29.460 -0.117 0.000 1.206 15 W HN 0.332 nan 8.180 nan 0.000 0.637 16 Y N -0.416 120.075 120.300 0.319 0.000 2.592 16 Y HA 0.510 5.060 4.550 0.000 0.000 0.334 16 Y C -0.893 175.111 175.900 0.173 0.000 1.136 16 Y CA -1.368 56.842 58.100 0.183 0.000 1.042 16 Y CB 1.617 40.128 38.460 0.084 0.000 1.325 16 Y HN -0.089 nan 8.280 nan 0.000 0.457 17 V N 3.153 123.223 119.914 0.260 0.000 2.447 17 V HA 0.602 4.722 4.120 0.000 0.000 0.292 17 V C -0.919 175.224 176.094 0.081 0.000 1.021 17 V CA -0.565 61.797 62.300 0.104 0.000 0.850 17 V CB 1.467 33.250 31.823 -0.066 0.000 1.005 17 V HN 0.600 nan 8.190 nan 0.000 0.426 18 V N 3.600 123.557 119.914 0.072 0.000 3.164 18 V HA 0.857 4.977 4.120 0.000 0.000 0.313 18 V C -1.710 174.411 176.094 0.046 0.000 1.188 18 V CA -0.397 61.934 62.300 0.051 0.000 1.058 18 V CB 2.667 34.514 31.823 0.041 0.000 1.110 18 V HN 0.959 nan 8.190 nan 0.000 0.453 19 D N 0.856 121.280 120.400 0.041 0.000 2.871 19 D HA 0.479 5.119 4.640 0.000 0.000 0.209 19 D C -0.526 175.799 176.300 0.042 0.000 1.292 19 D CA 0.205 54.233 54.000 0.047 0.000 0.869 19 D CB 1.862 42.688 40.800 0.043 0.000 1.663 19 D HN 0.788 nan 8.370 nan 0.000 0.557 20 A N 2.828 125.678 122.820 0.049 0.000 2.929 20 A HA 0.267 4.587 4.320 0.000 0.000 0.279 20 A C 1.328 178.942 177.584 0.051 0.000 1.418 20 A CA -0.077 51.989 52.037 0.048 0.000 1.035 20 A CB -0.599 18.434 19.000 0.056 0.000 1.047 20 A HN 0.544 nan 8.150 nan 0.000 0.609 21 T N -0.885 113.695 114.554 0.044 0.000 2.918 21 T HA -0.072 4.278 4.350 0.000 0.000 0.271 21 T C 1.503 176.225 174.700 0.036 0.000 1.104 21 T CA 1.860 63.985 62.100 0.042 0.000 1.114 21 T CB 0.098 68.987 68.868 0.034 0.000 0.855 21 T HN 0.686 nan 8.240 nan 0.000 0.518 22 G N -0.306 108.514 108.800 0.033 0.000 2.529 22 G HA2 0.112 4.072 3.960 0.000 0.000 0.174 22 G HA3 0.112 4.072 3.960 0.000 0.000 0.174 22 G C 0.026 174.942 174.900 0.028 0.000 1.373 22 G CA -0.562 44.554 45.100 0.026 0.000 0.820 22 G HN 0.152 nan 8.290 nan 0.000 0.962 23 K N 1.887 122.306 120.400 0.032 0.000 2.591 23 K HA 0.004 4.324 4.320 0.000 0.000 0.280 23 K C 1.701 178.324 176.600 0.039 0.000 0.964 23 K CA 0.843 57.149 56.287 0.032 0.000 1.014 23 K CB 0.619 33.140 32.500 0.035 0.000 0.877 23 K HN 0.320 nan 8.250 nan 0.000 0.502 24 T N 0.113 114.687 114.554 0.033 0.000 3.163 24 T HA -0.026 4.324 4.350 0.000 0.000 0.260 24 T C 1.082 175.817 174.700 0.058 0.000 1.156 24 T CA -0.277 61.845 62.100 0.036 0.000 1.072 24 T CB -0.260 68.624 68.868 0.026 0.000 0.937 24 T HN 0.526 nan 8.240 nan 0.000 0.528 25 L N -0.518 120.745 121.223 0.066 0.000 0.598 25 L HA -0.233 4.107 4.340 0.000 0.000 0.356 25 L C 1.244 178.157 176.870 0.072 0.000 1.008 25 L CA 1.591 56.483 54.840 0.086 0.000 1.223 25 L CB -1.427 40.715 42.059 0.138 0.000 0.045 25 L HN 0.832 nan 8.230 nan 0.000 0.093 26 G N 1.712 110.557 108.800 0.075 0.000 5.218 26 G HA2 -0.462 3.498 3.960 0.000 0.000 0.342 26 G HA3 -0.462 3.498 3.960 0.000 0.000 0.342 26 G C 1.122 176.047 174.900 0.042 0.000 1.391 26 G CA 1.225 46.361 45.100 0.059 0.000 1.096 26 G HN 0.956 nan 8.290 nan 0.000 0.831 27 R N 0.705 121.226 120.500 0.036 0.000 2.170 27 R HA -0.014 4.326 4.340 0.000 0.000 0.242 27 R C 2.718 179.032 176.300 0.023 0.000 1.145 27 R CA 1.740 57.855 56.100 0.025 0.000 0.984 27 R CB -0.397 29.916 30.300 0.021 0.000 0.869 27 R HN 0.620 nan 8.270 nan 0.000 0.455 28 L N 0.068 121.309 121.223 0.031 0.000 2.044 28 L HA 0.035 4.375 4.340 0.000 0.000 0.205 28 L C 2.295 179.180 176.870 0.025 0.000 1.075 28 L CA 1.957 56.813 54.840 0.027 0.000 0.747 28 L CB -0.579 41.502 42.059 0.038 0.000 0.903 28 L HN 0.031 nan 8.230 nan 0.000 0.435 29 A N -0.859 121.982 122.820 0.035 0.000 1.972 29 A HA -0.174 4.146 4.320 0.000 0.000 0.219 29 A C 2.242 179.840 177.584 0.023 0.000 1.169 29 A CA 2.146 54.204 52.037 0.035 0.000 0.635 29 A CB -1.346 17.683 19.000 0.047 0.000 0.810 29 A HN 0.576 nan 8.150 nan 0.000 0.446 30 T N -0.410 114.156 114.554 0.020 0.000 2.607 30 T HA -0.182 4.168 4.350 0.000 0.000 0.267 30 T C 1.942 176.646 174.700 0.007 0.000 1.049 30 T CA 1.977 64.085 62.100 0.013 0.000 1.162 30 T CB -0.260 68.615 68.868 0.012 0.000 0.863 30 T HN 0.553 nan 8.240 nan 0.000 0.424 31 E N 0.711 120.915 120.200 0.007 0.000 2.110 31 E HA 0.022 4.372 4.350 0.000 0.000 0.193 31 E C 2.085 178.684 176.600 -0.002 0.000 0.988 31 E CA 0.659 57.061 56.400 0.004 0.000 0.804 31 E CB -0.521 29.174 29.700 -0.008 0.000 0.745 31 E HN 0.434 nan 8.360 nan 0.000 0.458 32 L N -0.582 120.639 121.223 -0.003 0.000 2.261 32 L HA -0.204 4.136 4.340 0.000 0.000 0.216 32 L C 2.035 178.896 176.870 -0.015 0.000 1.114 32 L CA 1.015 55.849 54.840 -0.010 0.000 0.777 32 L CB -0.306 41.756 42.059 0.005 0.000 0.910 32 L HN 0.168 nan 8.230 nan 0.000 0.440 33 A N -0.758 122.057 122.820 -0.008 0.000 1.909 33 A HA -0.012 4.308 4.320 0.000 0.000 0.210 33 A C 2.284 179.843 177.584 -0.043 0.000 1.273 33 A CA 0.074 52.101 52.037 -0.017 0.000 0.654 33 A CB -0.271 18.727 19.000 -0.004 0.000 0.945 33 A HN 0.100 nan 8.150 nan 0.000 0.471 34 R N -0.174 120.308 120.500 -0.031 0.000 2.140 34 R HA -0.209 4.131 4.340 0.000 0.000 0.250 34 R C 2.241 178.463 176.300 -0.129 0.000 1.150 34 R CA 2.059 58.127 56.100 -0.053 0.000 0.966 34 R CB -0.471 29.837 30.300 0.015 0.000 0.869 34 R HN 0.379 nan 8.270 nan 0.000 0.445 35 R N 0.233 120.728 120.500 -0.007 0.000 2.062 35 R HA 0.001 4.341 4.340 0.000 0.000 0.231 35 R C 2.294 178.544 176.300 -0.084 0.000 1.136 35 R CA 0.753 56.888 56.100 0.058 0.000 0.948 35 R CB -0.755 29.591 30.300 0.076 0.000 0.845 35 R HN 0.094 nan 8.270 nan 0.000 0.430 36 L N 0.527 121.694 121.223 -0.094 0.000 2.043 36 L HA -0.161 4.179 4.340 0.000 0.000 0.212 36 L C 1.917 178.700 176.870 -0.145 0.000 1.075 36 L CA 1.816 56.576 54.840 -0.134 0.000 0.752 36 L CB -0.594 41.402 42.059 -0.105 0.000 0.891 36 L HN 0.226 nan 8.230 nan 0.000 0.432 37 R N -0.887 119.529 120.500 -0.141 0.000 2.334 37 R HA 0.088 4.428 4.340 0.000 0.000 0.220 37 R C 1.070 177.252 176.300 -0.198 0.000 0.917 37 R CA 0.559 56.578 56.100 -0.135 0.000 1.073 37 R CB -0.011 30.231 30.300 -0.097 0.000 1.056 37 R HN 0.440 nan 8.270 nan 0.000 0.506 38 G N 1.895 110.500 108.800 -0.325 0.000 2.337 38 G HA2 -0.383 3.577 3.960 0.000 0.000 0.290 38 G HA3 -0.383 3.577 3.960 0.000 0.000 0.290 38 G C 0.712 175.323 174.900 -0.482 0.000 1.003 38 G CA 1.087 45.870 45.100 -0.528 0.000 0.825 38 G HN 0.348 nan 8.290 nan 0.000 0.509 39 K N 0.132 120.300 120.400 -0.388 0.000 2.362 39 K HA -0.080 4.240 4.320 0.000 0.000 0.200 39 K C 2.168 178.690 176.600 -0.129 0.000 1.046 39 K CA 1.916 58.090 56.287 -0.189 0.000 0.952 39 K CB -0.185 32.247 32.500 -0.113 0.000 0.753 39 K HN 0.836 nan 8.250 nan 0.000 0.466 40 H N -1.677 117.386 119.070 -0.011 0.000 2.436 40 H HA 0.168 4.724 4.556 0.000 0.000 0.294 40 H C 0.833 176.161 175.328 0.000 0.000 1.048 40 H CA 0.673 56.714 56.048 -0.013 0.000 1.353 40 H CB -0.223 29.520 29.762 -0.031 0.000 1.414 40 H HN -0.002 nan 8.280 nan 0.000 0.536 41 K N 0.513 121.118 120.400 0.342 0.000 3.054 41 K HA 0.451 4.771 4.320 0.000 0.000 0.348 41 K C 0.646 177.310 176.600 0.107 0.000 1.024 41 K CA 0.250 56.679 56.287 0.236 0.000 1.316 41 K CB -0.019 32.608 32.500 0.212 0.000 1.328 41 K HN 0.250 nan 8.250 nan 0.000 0.534 42 A N 1.634 124.507 122.820 0.089 0.000 3.213 42 A HA 0.050 4.370 4.320 0.000 0.000 0.308 42 A C 0.825 178.496 177.584 0.145 0.000 1.177 42 A CA -0.247 51.843 52.037 0.088 0.000 1.010 42 A CB -0.227 18.790 19.000 0.029 0.000 1.092 42 A HN 0.626 nan 8.150 nan 0.000 0.583 43 E N 0.302 120.556 120.200 0.091 0.000 2.401 43 E HA -0.246 4.104 4.350 0.000 0.000 0.204 43 E C 0.008 176.703 176.600 0.158 0.000 1.036 43 E CA 0.462 56.904 56.400 0.070 0.000 0.856 43 E CB -0.237 29.460 29.700 -0.006 0.000 0.770 43 E HN 0.768 nan 8.360 nan 0.000 0.527 44 Y N 0.924 121.266 120.300 0.069 0.000 2.736 44 Y HA -0.172 4.379 4.550 0.000 0.000 0.403 44 Y C -0.124 175.791 175.900 0.025 0.000 1.421 44 Y CA 1.107 59.265 58.100 0.096 0.000 1.925 44 Y CB -0.394 38.206 38.460 0.234 0.000 1.356 44 Y HN -0.046 nan 8.280 nan 0.000 0.442 45 T N 5.016 119.679 114.554 0.181 0.000 5.087 45 T HA 0.055 4.405 4.350 0.000 0.000 0.147 45 T C -2.130 172.409 174.700 -0.268 0.000 0.560 45 T CA -0.413 61.553 62.100 -0.224 0.000 0.606 45 T CB -0.496 68.192 68.868 -0.301 0.000 0.800 45 T HN 0.376 nan 8.240 nan 0.000 0.321 46 P HA -0.103 nan 4.420 nan 0.000 0.223 46 P C 0.480 177.765 177.300 -0.025 0.000 1.140 46 P CA 1.359 64.435 63.100 -0.041 0.000 0.783 46 P CB -0.310 31.407 31.700 0.029 0.000 0.759 47 H N -3.561 115.518 119.070 0.015 0.000 2.472 47 H HA 0.552 5.108 4.556 0.000 0.000 0.287 47 H C -0.568 174.752 175.328 -0.013 0.000 1.112 47 H CA -0.891 55.156 56.048 -0.002 0.000 1.021 47 H CB -0.427 29.333 29.762 -0.003 0.000 1.635 47 H HN -0.218 nan 8.280 nan 0.000 0.559 48 V N 0.662 120.520 119.914 -0.093 0.000 2.817 48 V HA 0.069 4.189 4.120 0.000 0.000 0.303 48 V C -0.820 175.241 176.094 -0.055 0.000 1.151 48 V CA -1.051 61.215 62.300 -0.057 0.000 0.929 48 V CB 2.318 34.072 31.823 -0.117 0.000 1.030 48 V HN 0.379 nan 8.190 nan 0.000 0.427 49 D N 3.299 123.678 120.400 -0.035 0.000 2.441 49 D HA 0.100 4.740 4.640 0.000 0.000 0.243 49 D C 1.020 177.287 176.300 -0.054 0.000 1.257 49 D CA 0.292 54.259 54.000 -0.055 0.000 1.027 49 D CB 0.558 41.321 40.800 -0.062 0.000 1.084 49 D HN 0.716 nan 8.370 nan 0.000 0.514 50 T N 0.605 115.125 114.554 -0.057 0.000 3.242 50 T HA 0.511 4.861 4.350 0.000 0.000 0.253 50 T C 0.759 175.428 174.700 -0.053 0.000 0.946 50 T CA -0.730 61.352 62.100 -0.030 0.000 0.944 50 T CB 0.404 69.267 68.868 -0.009 0.000 1.122 50 T HN 0.174 nan 8.240 nan 0.000 0.546 51 G N 0.000 108.745 108.800 -0.093 0.000 2.511 51 G HA2 0.550 4.510 3.960 0.000 0.000 0.316 51 G HA3 0.550 4.510 3.960 0.000 0.000 0.316 51 G C -1.095 173.775 174.900 -0.049 0.000 1.210 51 G CA -0.701 44.331 45.100 -0.114 0.000 0.969 51 G HN 0.292 nan 8.290 nan 0.000 0.492 52 D N -0.629 119.791 120.400 0.034 0.000 2.210 52 D HA 0.165 4.805 4.640 0.000 0.000 0.249 52 D C -0.550 175.718 176.300 -0.054 0.000 1.078 52 D CA -0.006 54.084 54.000 0.151 0.000 0.875 52 D CB 1.235 42.257 40.800 0.370 0.000 1.175 52 D HN 0.239 nan 8.370 nan 0.000 0.440 53 Y N 1.929 122.089 120.300 -0.232 0.000 2.758 53 Y HA 0.080 4.630 4.550 0.000 0.000 0.351 53 Y C 0.600 176.207 175.900 -0.489 0.000 1.214 53 Y CA -0.309 57.367 58.100 -0.706 0.000 1.983 53 Y CB -0.447 37.026 38.460 -1.645 0.000 2.062 53 Y HN 0.284 nan 8.280 nan 0.000 0.416 54 I N 3.779 124.283 120.570 -0.111 0.000 2.472 54 I HA 0.444 4.614 4.170 0.000 0.000 0.290 54 I C -0.272 175.833 176.117 -0.019 0.000 1.016 54 I CA -0.825 60.503 61.300 0.046 0.000 1.348 54 I CB 0.475 38.489 38.000 0.024 0.000 1.417 54 I HN 0.318 nan 8.210 nan 0.000 0.521 55 I N 5.974 126.607 120.570 0.105 0.000 2.722 55 I HA 0.657 4.827 4.170 0.000 0.000 0.295 55 I C -1.134 175.063 176.117 0.133 0.000 1.161 55 I CA -0.867 60.515 61.300 0.136 0.000 1.032 55 I CB 1.777 39.978 38.000 0.335 0.000 1.244 55 I HN 0.363 nan 8.210 nan 0.000 0.421 56 V N 4.737 124.719 119.914 0.112 0.000 3.369 56 V HA 0.431 4.551 4.120 0.000 0.000 0.309 56 V C 0.316 176.503 176.094 0.155 0.000 1.069 56 V CA -0.317 62.044 62.300 0.101 0.000 1.042 56 V CB 1.641 33.507 31.823 0.071 0.000 1.192 56 V HN 0.809 nan 8.190 nan 0.000 0.447 57 L N 0.204 121.499 121.223 0.121 0.000 2.879 57 L HA 0.449 4.789 4.340 0.000 0.000 0.209 57 L C 1.589 178.537 176.870 0.130 0.000 1.461 57 L CA 0.787 55.708 54.840 0.134 0.000 2.632 57 L CB -0.640 41.458 42.059 0.065 0.000 2.474 57 L HN 0.636 nan 8.230 nan 0.000 0.919 58 N N 0.476 119.230 118.700 0.089 0.000 1.997 58 N HA -0.123 4.617 4.740 0.000 0.000 0.198 58 N C 1.341 176.902 175.510 0.085 0.000 1.063 58 N CA 2.680 55.779 53.050 0.081 0.000 0.860 58 N CB -0.420 38.103 38.487 0.061 0.000 1.063 58 N HN 0.652 nan 8.380 nan 0.000 0.424 59 A N -0.165 122.702 122.820 0.078 0.000 3.292 59 A HA -0.312 4.008 4.320 0.000 0.000 0.241 59 A C 1.218 178.856 177.584 0.091 0.000 0.569 59 A CA 2.035 54.121 52.037 0.081 0.000 1.149 59 A CB -2.615 16.430 19.000 0.074 0.000 1.321 59 A HN 0.694 nan 8.150 nan 0.000 0.679 60 D N -0.166 120.284 120.400 0.083 0.000 2.407 60 D HA -0.052 4.588 4.640 0.000 0.000 0.234 60 D C 0.869 177.225 176.300 0.093 0.000 1.029 60 D CA 1.375 55.428 54.000 0.088 0.000 0.937 60 D CB -0.261 40.581 40.800 0.070 0.000 0.882 60 D HN 0.740 nan 8.370 nan 0.000 0.531 61 K N 0.389 120.840 120.400 0.085 0.000 2.706 61 K HA 0.173 4.493 4.320 0.000 0.000 0.203 61 K C -0.195 176.447 176.600 0.070 0.000 1.102 61 K CA -0.356 55.971 56.287 0.068 0.000 1.058 61 K CB 2.053 34.582 32.500 0.049 0.000 0.779 61 K HN -0.052 nan 8.250 nan 0.000 0.483 62 V N 1.226 121.202 119.914 0.104 0.000 2.881 62 V HA 0.471 4.591 4.120 0.000 0.000 0.303 62 V C 0.030 176.178 176.094 0.090 0.000 1.070 62 V CA -0.221 62.143 62.300 0.107 0.000 1.074 62 V CB 1.043 32.954 31.823 0.147 0.000 1.012 62 V HN 0.370 nan 8.190 nan 0.000 0.482 63 A N 4.477 127.333 122.820 0.059 0.000 2.257 63 A HA 0.629 4.949 4.320 0.000 0.000 0.289 63 A C 0.522 178.122 177.584 0.027 0.000 1.095 63 A CA 0.325 52.369 52.037 0.012 0.000 0.836 63 A CB 1.596 20.601 19.000 0.007 0.000 1.111 63 A HN 1.402 nan 8.150 nan 0.000 0.497 64 V N -0.727 119.159 119.914 -0.047 0.000 3.294 64 V HA 0.256 4.376 4.120 0.000 0.000 0.255 64 V C 0.570 176.648 176.094 -0.027 0.000 1.528 64 V CA 1.510 63.797 62.300 -0.022 0.000 1.086 64 V CB -0.635 31.069 31.823 -0.199 0.000 0.906 64 V HN 1.553 nan 8.190 nan 0.000 0.433 65 T N -0.017 114.504 114.554 -0.054 0.000 0.541 65 T HA 0.179 4.529 4.350 0.000 0.000 0.774 65 T C 0.509 175.182 174.700 -0.045 0.000 0.992 65 T CA 0.871 62.948 62.100 -0.038 0.000 4.077 65 T CB -1.120 67.741 68.868 -0.012 0.000 2.303 65 T HN 2.386 nan 8.240 nan 0.000 0.398 66 G N 2.985 111.764 108.800 -0.035 0.000 2.726 66 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 66 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 66 G C 0.475 175.348 174.900 -0.046 0.000 1.352 66 G CA 0.548 45.629 45.100 -0.032 0.000 0.906 66 G HN 1.061 nan 8.290 nan 0.000 0.566 67 N N 0.429 119.108 118.700 -0.035 0.000 2.501 67 N HA -0.015 4.725 4.740 0.000 0.000 0.195 67 N C 2.069 177.552 175.510 -0.044 0.000 1.213 67 N CA 0.873 53.900 53.050 -0.038 0.000 0.864 67 N CB -0.009 38.465 38.487 -0.022 0.000 0.999 67 N HN 0.568 nan 8.380 nan 0.000 0.454 68 K N 1.049 121.419 120.400 -0.050 0.000 2.000 68 K HA -0.181 4.139 4.320 0.000 0.000 0.218 68 K C 1.981 178.542 176.600 -0.066 0.000 1.053 68 K CA 1.298 57.565 56.287 -0.033 0.000 0.946 68 K CB -0.131 32.359 32.500 -0.016 0.000 0.723 68 K HN 0.085 nan 8.250 nan 0.000 0.446 69 R N 0.638 120.985 120.500 -0.254 0.000 2.139 69 R HA -0.147 4.193 4.340 0.000 0.000 0.243 69 R C 1.820 178.044 176.300 -0.126 0.000 1.145 69 R CA 1.955 57.804 56.100 -0.418 0.000 0.976 69 R CB -0.241 29.718 30.300 -0.568 0.000 0.866 69 R HN 0.276 nan 8.270 nan 0.000 0.449 70 T N 0.013 114.518 114.554 -0.081 0.000 2.867 70 T HA -0.113 4.237 4.350 0.000 0.000 0.268 70 T C -0.224 174.479 174.700 0.006 0.000 1.057 70 T CA 1.469 63.550 62.100 -0.031 0.000 1.136 70 T CB -0.106 68.744 68.868 -0.029 0.000 0.874 70 T HN 0.564 nan 8.240 nan 0.000 0.466 71 D N -0.715 119.695 120.400 0.017 0.000 2.684 71 D HA 0.252 4.892 4.640 0.000 0.000 0.233 71 D C 0.029 176.346 176.300 0.028 0.000 1.374 71 D CA -0.572 53.447 54.000 0.032 0.000 0.906 71 D CB 0.486 41.297 40.800 0.017 0.000 1.526 71 D HN -0.214 nan 8.370 nan 0.000 0.518 72 K N 0.592 121.030 120.400 0.065 0.000 2.696 72 K HA 0.476 4.796 4.320 0.000 0.000 0.169 72 K C 0.985 177.511 176.600 -0.124 0.000 1.126 72 K CA 1.225 57.509 56.287 -0.004 0.000 1.251 72 K CB 0.035 32.580 32.500 0.075 0.000 1.753 72 K HN 0.348 nan 8.250 nan 0.000 0.480 73 V N -4.828 114.923 119.914 -0.272 0.000 6.377 73 V HA 0.147 4.267 4.120 0.000 0.000 0.076 73 V C -0.712 175.120 176.094 -0.436 0.000 0.935 73 V CA -0.452 61.596 62.300 -0.420 0.000 0.858 73 V CB -0.230 31.367 31.823 -0.377 0.000 1.380 73 V HN 0.562 nan 8.190 nan 0.000 0.685 74 Y N 0.909 121.023 120.300 -0.310 0.000 2.861 74 Y HA -0.132 4.418 4.550 0.000 0.000 0.091 74 Y C -0.369 175.389 175.900 -0.238 0.000 1.957 74 Y CA 0.246 58.222 58.100 -0.206 0.000 1.092 74 Y CB -1.750 36.604 38.460 -0.176 0.000 1.742 74 Y HN 0.544 nan 8.280 nan 0.000 0.314 75 Y N 2.297 122.707 120.300 0.184 0.000 2.488 75 Y HA 0.743 5.293 4.550 0.000 0.000 0.325 75 Y C 0.689 176.748 175.900 0.265 0.000 1.204 75 Y CA -0.398 57.812 58.100 0.183 0.000 1.229 75 Y CB 1.436 39.954 38.460 0.098 0.000 1.274 75 Y HN 0.483 nan 8.280 nan 0.000 0.493 76 H N -0.375 118.852 119.070 0.262 0.000 3.041 76 H HA 0.158 4.714 4.556 0.000 0.000 0.293 76 H C -2.257 173.196 175.328 0.209 0.000 1.166 76 H CA -0.770 55.386 56.048 0.180 0.000 1.529 76 H CB 0.187 30.016 29.762 0.112 0.000 2.050 76 H HN 0.961 nan 8.280 nan 0.000 0.505 77 H N 2.340 121.287 119.070 -0.205 0.000 2.502 77 H HA 0.233 4.789 4.556 0.000 0.000 0.338 77 H C 0.758 175.953 175.328 -0.222 0.000 1.155 77 H CA 0.167 56.072 56.048 -0.237 0.000 1.237 77 H CB 2.035 31.755 29.762 -0.071 0.000 1.534 77 H HN 0.817 nan 8.280 nan 0.000 0.523 78 T N 0.099 114.354 114.554 -0.499 0.000 3.054 78 T HA 0.147 4.497 4.350 0.000 0.000 0.259 78 T C 1.248 175.787 174.700 -0.269 0.000 1.092 78 T CA 0.619 62.520 62.100 -0.331 0.000 1.121 78 T CB 0.066 68.755 68.868 -0.299 0.000 0.912 78 T HN 0.877 nan 8.240 nan 0.000 0.489 79 G N 0.893 109.113 108.800 -0.966 0.000 2.164 79 G HA2 -0.113 3.847 3.960 0.000 0.000 0.212 79 G HA3 -0.113 3.847 3.960 0.000 0.000 0.212 79 G C -0.192 174.547 174.900 -0.267 0.000 1.031 79 G CA 0.167 44.968 45.100 -0.499 0.000 0.730 79 G HN 0.767 nan 8.290 nan 0.000 0.501 80 H N -1.682 117.168 119.070 -0.368 0.000 3.971 80 H HA 0.660 5.216 4.556 0.000 0.000 0.370 80 H C 1.807 177.197 175.328 0.103 0.000 1.647 80 H CA -0.252 55.758 56.048 -0.062 0.000 1.211 80 H CB -0.206 29.515 29.762 -0.070 0.000 1.343 80 H HN 0.102 nan 8.280 nan 0.000 0.748 81 I N -0.239 120.469 120.570 0.230 0.000 2.148 81 I HA -0.311 3.859 4.170 0.000 0.000 0.229 81 I C 1.620 177.835 176.117 0.163 0.000 0.993 81 I CA 2.884 64.273 61.300 0.149 0.000 1.295 81 I CB -0.554 37.508 38.000 0.103 0.000 1.004 81 I HN 0.667 nan 8.210 nan 0.000 0.386 82 G N -1.907 106.990 108.800 0.162 0.000 2.828 82 G HA2 0.358 4.318 3.960 0.000 0.000 0.201 82 G HA3 0.358 4.318 3.960 0.000 0.000 0.201 82 G C 1.162 176.172 174.900 0.182 0.000 1.102 82 G CA 0.676 45.844 45.100 0.113 0.000 0.815 82 G HN 0.895 nan 8.290 nan 0.000 0.590 83 G N 1.234 110.157 108.800 0.204 0.000 2.704 83 G HA2 -0.339 3.621 3.960 0.000 0.000 0.344 83 G HA3 -0.339 3.621 3.960 0.000 0.000 0.344 83 G C 0.918 175.915 174.900 0.161 0.000 1.200 83 G CA 1.230 46.465 45.100 0.226 0.000 0.962 83 G HN 1.545 nan 8.290 nan 0.000 0.552 84 I N 0.812 121.518 120.570 0.227 0.000 3.815 84 I HA -0.194 3.976 4.170 0.000 0.000 0.126 84 I C 0.739 176.910 176.117 0.089 0.000 1.050 84 I CA 1.278 62.597 61.300 0.031 0.000 2.736 84 I CB -0.976 36.968 38.000 -0.095 0.000 1.417 84 I HN 0.536 nan 8.210 nan 0.000 0.341 85 K N 4.749 125.175 120.400 0.044 0.000 2.185 85 K HA 0.492 4.812 4.320 0.000 0.000 0.271 85 K C 0.131 176.896 176.600 0.275 0.000 1.013 85 K CA -0.487 55.886 56.287 0.143 0.000 0.943 85 K CB 0.900 33.493 32.500 0.155 0.000 0.998 85 K HN 0.626 nan 8.250 nan 0.000 0.468 86 Q N -0.376 119.537 119.800 0.188 0.000 2.389 86 Q HA 0.703 5.043 4.340 0.000 0.000 0.277 86 Q C -1.756 174.254 176.000 0.016 0.000 1.082 86 Q CA -1.232 54.605 55.803 0.056 0.000 0.810 86 Q CB 2.255 30.921 28.738 -0.119 0.000 1.374 86 Q HN 0.561 nan 8.270 nan 0.000 0.422 87 A N 1.680 124.494 122.820 -0.011 0.000 2.411 87 A HA 0.524 4.844 4.320 0.000 0.000 0.285 87 A C -0.376 177.244 177.584 0.061 0.000 1.129 87 A CA -0.557 51.490 52.037 0.016 0.000 0.736 87 A CB 1.826 20.826 19.000 -0.001 0.000 1.186 87 A HN 0.714 nan 8.150 nan 0.000 0.445 88 T N 1.220 115.807 114.554 0.054 0.000 2.903 88 T HA 0.231 4.581 4.350 0.000 0.000 0.314 88 T C 1.210 176.048 174.700 0.230 0.000 1.078 88 T CA 0.165 62.329 62.100 0.107 0.000 1.114 88 T CB -0.166 68.747 68.868 0.075 0.000 0.987 88 T HN 0.615 nan 8.240 nan 0.000 0.548 89 F N 2.410 122.449 119.950 0.148 0.000 2.045 89 F HA -0.158 4.369 4.527 0.000 0.000 0.297 89 F C 2.417 178.267 175.800 0.083 0.000 1.114 89 F CA 2.649 60.757 58.000 0.181 0.000 1.207 89 F CB -0.667 38.415 39.000 0.136 0.000 0.964 89 F HN 0.919 nan 8.300 nan 0.000 0.486 90 E N -0.286 120.140 120.200 0.378 0.000 2.114 90 E HA -0.288 4.062 4.350 0.000 0.000 0.199 90 E C 2.122 178.818 176.600 0.159 0.000 1.008 90 E CA 2.014 58.540 56.400 0.210 0.000 0.810 90 E CB -0.208 29.554 29.700 0.103 0.000 0.739 90 E HN 0.634 nan 8.360 nan 0.000 0.456 91 E N -0.536 119.739 120.200 0.125 0.000 2.076 91 E HA -0.134 4.216 4.350 0.000 0.000 0.190 91 E C 2.228 178.852 176.600 0.040 0.000 0.979 91 E CA 0.682 57.124 56.400 0.069 0.000 0.807 91 E CB -0.025 29.705 29.700 0.049 0.000 0.761 91 E HN 0.309 nan 8.360 nan 0.000 0.454 92 M N 0.494 120.109 119.600 0.025 0.000 2.067 92 M HA -0.148 4.332 4.480 0.000 0.000 0.260 92 M C 2.474 178.730 176.300 -0.073 0.000 1.069 92 M CA 0.996 56.237 55.300 -0.098 0.000 1.117 92 M CB -0.555 31.880 32.600 -0.274 0.000 1.334 92 M HN 0.160 nan 8.290 nan 0.000 0.407 93 I N 0.822 121.413 120.570 0.035 0.000 2.502 93 I HA -0.248 3.922 4.170 0.000 0.000 0.258 93 I C 2.253 178.407 176.117 0.062 0.000 1.172 93 I CA 1.255 62.617 61.300 0.103 0.000 1.430 93 I CB -0.541 37.655 38.000 0.327 0.000 1.086 93 I HN 0.207 nan 8.210 nan 0.000 0.440 94 A N 0.959 123.807 122.820 0.047 0.000 1.821 94 A HA -0.090 4.230 4.320 0.000 0.000 0.215 94 A C 1.268 178.857 177.584 0.008 0.000 1.214 94 A CA 1.269 53.324 52.037 0.030 0.000 0.608 94 A CB -0.577 18.439 19.000 0.027 0.000 0.862 94 A HN 0.515 nan 8.150 nan 0.000 0.448 95 R N -1.039 119.454 120.500 -0.012 0.000 2.297 95 R HA 0.600 4.940 4.340 0.000 0.000 0.308 95 R C -0.453 175.817 176.300 -0.051 0.000 1.029 95 R CA -0.635 55.450 56.100 -0.025 0.000 0.929 95 R CB 0.432 30.715 30.300 -0.028 0.000 1.046 95 R HN 0.349 nan 8.270 nan 0.000 0.461 96 R N 1.404 121.880 120.500 -0.040 0.000 3.022 96 R HA -0.138 4.202 4.340 0.000 0.000 0.248 96 R C -1.906 174.345 176.300 -0.083 0.000 0.874 96 R CA -0.015 56.052 56.100 -0.054 0.000 0.626 96 R CB -0.958 29.299 30.300 -0.071 0.000 1.255 96 R HN 0.633 nan 8.270 nan 0.000 0.496 97 P HA -0.137 nan 4.420 nan 0.000 0.221 97 P C 0.706 177.960 177.300 -0.076 0.000 1.150 97 P CA 0.994 64.055 63.100 -0.065 0.000 0.800 97 P CB 0.261 31.965 31.700 0.006 0.000 0.787 98 E N 0.099 120.274 120.200 -0.043 0.000 2.086 98 E HA -0.235 4.115 4.350 0.000 0.000 0.200 98 E C 1.972 178.540 176.600 -0.053 0.000 1.012 98 E CA 1.332 57.715 56.400 -0.029 0.000 0.812 98 E CB -0.742 28.944 29.700 -0.024 0.000 0.743 98 E HN 0.297 nan 8.360 nan 0.000 0.453 99 R N 0.486 120.927 120.500 -0.099 0.000 2.119 99 R HA -0.168 4.172 4.340 0.000 0.000 0.246 99 R C 2.363 178.546 176.300 -0.194 0.000 1.146 99 R CA 1.571 57.587 56.100 -0.139 0.000 0.962 99 R CB -1.114 29.054 30.300 -0.221 0.000 0.863 99 R HN 0.115 nan 8.270 nan 0.000 0.442 100 V N 1.771 121.515 119.914 -0.282 0.000 2.370 100 V HA -0.269 3.851 4.120 0.000 0.000 0.252 100 V C 2.287 178.326 176.094 -0.092 0.000 1.068 100 V CA 1.707 63.821 62.300 -0.310 0.000 1.061 100 V CB -0.429 31.173 31.823 -0.369 0.000 0.656 100 V HN 0.280 nan 8.190 nan 0.000 0.455 101 I N -0.879 119.671 120.570 -0.034 0.000 2.628 101 I HA -0.032 4.138 4.170 0.000 0.000 0.255 101 I C 2.410 178.576 176.117 0.080 0.000 1.119 101 I CA 0.844 62.164 61.300 0.034 0.000 1.448 101 I CB -1.345 36.679 38.000 0.040 0.000 1.133 101 I HN 0.382 nan 8.210 nan 0.000 0.438 102 E N 1.506 121.770 120.200 0.107 0.000 2.033 102 E HA -0.259 4.091 4.350 0.000 0.000 0.199 102 E C 2.180 178.886 176.600 0.178 0.000 1.011 102 E CA 2.156 58.744 56.400 0.312 0.000 0.815 102 E CB -0.382 29.515 29.700 0.329 0.000 0.755 102 E HN 0.610 nan 8.360 nan 0.000 0.451 103 I N -1.237 119.336 120.570 0.005 0.000 2.546 103 I HA -0.014 4.156 4.170 0.000 0.000 0.255 103 I C 2.247 178.377 176.117 0.023 0.000 1.163 103 I CA 1.286 62.557 61.300 -0.048 0.000 1.457 103 I CB -0.129 37.836 38.000 -0.059 0.000 1.092 103 I HN -0.076 nan 8.210 nan 0.000 0.434 104 A N 1.530 124.384 122.820 0.057 0.000 1.940 104 A HA -0.124 4.196 4.320 0.000 0.000 0.219 104 A C 2.369 179.993 177.584 0.067 0.000 1.176 104 A CA 2.785 54.866 52.037 0.075 0.000 0.631 104 A CB -1.197 17.850 19.000 0.079 0.000 0.814 104 A HN 0.546 nan 8.150 nan 0.000 0.446 105 V N -2.699 117.269 119.914 0.089 0.000 2.825 105 V HA 0.044 4.164 4.120 0.000 0.000 0.246 105 V C 2.168 178.313 176.094 0.085 0.000 1.068 105 V CA 1.750 64.107 62.300 0.096 0.000 1.088 105 V CB -0.793 31.110 31.823 0.132 0.000 0.733 105 V HN 0.351 nan 8.190 nan 0.000 0.468 106 K N 2.354 122.784 120.400 0.051 0.000 2.113 106 K HA -0.091 4.229 4.320 0.000 0.000 0.208 106 K C 1.972 178.538 176.600 -0.057 0.000 1.047 106 K CA 2.163 58.389 56.287 -0.103 0.000 0.928 106 K CB -1.105 31.194 32.500 -0.334 0.000 0.716 106 K HN 0.535 nan 8.250 nan 0.000 0.446 107 G N -0.282 108.506 108.800 -0.020 0.000 2.396 107 G HA2 -0.141 3.819 3.960 0.000 0.000 0.214 107 G HA3 -0.141 3.819 3.960 0.000 0.000 0.214 107 G C 1.381 176.284 174.900 0.005 0.000 1.166 107 G CA 0.612 45.708 45.100 -0.006 0.000 0.793 107 G HN 0.164 nan 8.290 nan 0.000 0.533 108 M N 0.415 120.025 119.600 0.018 0.000 2.149 108 M HA 0.109 4.589 4.480 0.000 0.000 0.261 108 M C 1.317 177.624 176.300 0.011 0.000 1.064 108 M CA 0.574 55.885 55.300 0.018 0.000 1.102 108 M CB -0.965 31.650 32.600 0.026 0.000 1.369 108 M HN 0.052 nan 8.290 nan 0.000 0.408 109 L N 1.728 122.961 121.223 0.016 0.000 2.473 109 L HA 0.072 4.412 4.340 0.000 0.000 0.268 109 L C -1.707 175.163 176.870 0.000 0.000 1.215 109 L CA -1.419 53.429 54.840 0.012 0.000 0.823 109 L CB -0.241 41.838 42.059 0.032 0.000 1.099 109 L HN 0.029 nan 8.230 nan 0.000 0.483 110 P HA 0.187 nan 4.420 nan 0.000 0.285 110 P C -0.533 176.765 177.300 -0.004 0.000 1.259 110 P CA -0.442 62.657 63.100 -0.003 0.000 0.794 110 P CB 1.514 33.212 31.700 -0.003 0.000 0.940 111 K N 2.004 122.401 120.400 -0.005 0.000 2.334 111 K HA -0.230 4.090 4.320 0.000 0.000 0.118 111 K C 1.396 177.988 176.600 -0.014 0.000 1.375 111 K CA 2.313 58.596 56.287 -0.007 0.000 0.671 111 K CB -1.872 30.627 32.500 -0.002 0.000 0.495 111 K HN 0.713 nan 8.250 nan 0.000 1.014 112 G N -1.915 106.878 108.800 -0.011 0.000 2.578 112 G HA2 0.135 4.095 3.960 0.000 0.000 0.184 112 G HA3 0.135 4.095 3.960 0.000 0.000 0.184 112 G C -1.604 173.293 174.900 -0.005 0.000 1.289 112 G CA 0.327 45.418 45.100 -0.016 0.000 0.847 112 G HN 0.442 nan 8.290 nan 0.000 0.880 113 P HA -0.005 nan 4.420 nan 0.000 0.215 113 P C 1.627 178.933 177.300 0.010 0.000 1.157 113 P CA 0.760 63.863 63.100 0.005 0.000 0.868 113 P CB 0.421 32.125 31.700 0.005 0.000 0.788 114 L N -1.071 120.159 121.223 0.011 0.000 2.500 114 L HA 0.386 4.726 4.340 0.000 0.000 0.219 114 L C 2.524 179.401 176.870 0.011 0.000 1.057 114 L CA 1.274 56.122 54.840 0.013 0.000 0.854 114 L CB -1.149 40.919 42.059 0.016 0.000 1.078 114 L HN -0.086 nan 8.230 nan 0.000 0.480 115 G N -0.173 108.634 108.800 0.010 0.000 2.491 115 G HA2 -0.396 3.564 3.960 0.000 0.000 0.218 115 G HA3 -0.396 3.564 3.960 0.000 0.000 0.218 115 G C 1.693 176.621 174.900 0.046 0.000 1.180 115 G CA 1.080 46.190 45.100 0.017 0.000 0.774 115 G HN 0.292 nan 8.290 nan 0.000 0.562 116 R N 1.085 121.605 120.500 0.034 0.000 2.105 116 R HA 0.034 4.374 4.340 0.000 0.000 0.239 116 R C 2.704 179.061 176.300 0.096 0.000 1.135 116 R CA 1.754 57.892 56.100 0.064 0.000 0.967 116 R CB -0.780 29.534 30.300 0.022 0.000 0.861 116 R HN 0.283 nan 8.270 nan 0.000 0.442 117 A N -0.617 122.232 122.820 0.048 0.000 2.121 117 A HA -0.073 4.247 4.320 0.000 0.000 0.218 117 A C 1.968 179.548 177.584 -0.005 0.000 1.154 117 A CA 1.450 53.503 52.037 0.027 0.000 0.679 117 A CB -0.325 18.684 19.000 0.014 0.000 0.795 117 A HN 0.401 nan 8.150 nan 0.000 0.458 118 M N -2.873 116.729 119.600 0.002 0.000 2.556 118 M HA 0.154 4.634 4.480 0.000 0.000 0.264 118 M C 1.966 178.234 176.300 -0.054 0.000 1.163 118 M CA 0.709 55.973 55.300 -0.060 0.000 1.186 118 M CB -0.259 32.312 32.600 -0.048 0.000 1.321 118 M HN 0.475 nan 8.290 nan 0.000 0.485 119 F N 2.890 122.782 119.950 -0.096 0.000 2.147 119 F HA -0.289 4.238 4.527 0.000 0.000 0.301 119 F C 2.498 178.243 175.800 -0.092 0.000 1.084 119 F CA 1.881 59.830 58.000 -0.086 0.000 1.268 119 F CB -0.200 38.766 39.000 -0.058 0.000 1.009 119 F HN 0.052 nan 8.300 nan 0.000 0.486 120 R N 0.572 121.012 120.500 -0.101 0.000 2.170 120 R HA -0.190 4.150 4.340 0.000 0.000 0.242 120 R C 1.923 178.060 176.300 -0.272 0.000 1.145 120 R CA 1.712 57.708 56.100 -0.174 0.000 0.984 120 R CB -0.900 29.397 30.300 -0.005 0.000 0.869 120 R HN 0.347 nan 8.270 nan 0.000 0.455 121 K N 1.152 121.349 120.400 -0.339 0.000 2.025 121 K HA 0.005 4.325 4.320 0.000 0.000 0.207 121 K C 1.182 177.525 176.600 -0.429 0.000 1.049 121 K CA 0.465 56.469 56.287 -0.473 0.000 0.933 121 K CB -0.223 31.819 32.500 -0.763 0.000 0.714 121 K HN 0.137 nan 8.250 nan 0.000 0.438 122 L N 2.214 123.176 121.223 -0.436 0.000 2.499 122 L HA -0.022 4.318 4.340 0.000 0.000 0.273 122 L C -0.103 176.549 176.870 -0.363 0.000 1.195 122 L CA 0.047 54.670 54.840 -0.363 0.000 0.882 122 L CB 0.477 42.335 42.059 -0.335 0.000 1.133 122 L HN -0.073 nan 8.230 nan 0.000 0.483 123 K N 2.851 123.145 120.400 -0.177 0.000 2.450 123 K HA 0.648 4.968 4.320 0.000 0.000 0.248 123 K C 0.224 176.761 176.600 -0.104 0.000 1.056 123 K CA 0.110 56.321 56.287 -0.126 0.000 0.974 123 K CB 1.500 34.062 32.500 0.104 0.000 1.334 123 K HN 0.491 nan 8.250 nan 0.000 0.516 124 V N -4.907 114.921 119.914 -0.143 0.000 5.313 124 V HA 0.421 4.541 4.120 0.000 0.000 0.120 124 V C -0.794 175.360 176.094 0.099 0.000 1.155 124 V CA -0.563 61.717 62.300 -0.034 0.000 1.083 124 V CB -0.800 30.986 31.823 -0.062 0.000 1.455 124 V HN 0.601 nan 8.190 nan 0.000 0.640 125 Y N -0.471 119.862 120.300 0.055 0.000 2.504 125 Y HA 0.062 4.612 4.550 0.000 0.000 0.025 125 Y C 1.333 177.255 175.900 0.036 0.000 1.700 125 Y CA 0.264 58.393 58.100 0.048 0.000 1.420 125 Y CB -1.707 36.791 38.460 0.064 0.000 2.066 125 Y HN 0.743 nan 8.280 nan 0.000 0.254 126 A N 0.851 123.815 122.820 0.240 0.000 1.826 126 A HA 0.465 4.785 4.320 0.000 0.000 0.214 126 A C 1.094 178.744 177.584 0.109 0.000 1.212 126 A CA 1.804 53.919 52.037 0.129 0.000 0.605 126 A CB -0.716 18.342 19.000 0.097 0.000 0.861 126 A HN 2.036 nan 8.150 nan 0.000 0.447 127 G N -1.552 107.305 108.800 0.095 0.000 2.524 127 G HA2 0.403 4.363 3.960 0.000 0.000 0.306 127 G HA3 0.403 4.363 3.960 0.000 0.000 0.306 127 G C -0.775 174.151 174.900 0.043 0.000 1.420 127 G CA -0.184 44.958 45.100 0.070 0.000 1.086 127 G HN 0.457 nan 8.290 nan 0.000 0.591 128 N N 1.241 119.966 118.700 0.041 0.000 2.681 128 N HA -0.148 4.592 4.740 0.000 0.000 0.259 128 N C -0.214 175.299 175.510 0.004 0.000 1.066 128 N CA 2.095 55.160 53.050 0.025 0.000 0.717 128 N CB -0.675 37.825 38.487 0.022 0.000 0.885 128 N HN 1.188 nan 8.380 nan 0.000 0.547 129 E N -0.545 119.645 120.200 -0.017 0.000 3.969 129 E HA 0.052 4.402 4.350 0.000 0.000 0.392 129 E C -1.220 175.184 176.600 -0.327 0.000 1.040 129 E CA -0.914 55.430 56.400 -0.094 0.000 0.784 129 E CB 0.288 29.925 29.700 -0.105 0.000 1.278 129 E HN 0.375 nan 8.360 nan 0.000 0.515 130 H N 2.319 121.072 119.070 -0.529 0.000 2.637 130 H HA 0.439 4.995 4.556 0.000 0.000 0.363 130 H C -0.789 174.186 175.328 -0.589 0.000 1.131 130 H CA -1.304 54.170 56.048 -0.956 0.000 1.183 130 H CB 1.163 30.629 29.762 -0.493 0.000 1.637 130 H HN 0.411 nan 8.280 nan 0.000 0.531 131 N N 1.597 119.839 118.700 -0.764 0.000 2.346 131 N HA -0.008 4.732 4.740 0.000 0.000 0.225 131 N C 0.016 175.277 175.510 -0.415 0.000 1.144 131 N CA -0.058 52.690 53.050 -0.502 0.000 0.837 131 N CB -0.068 38.250 38.487 -0.283 0.000 1.069 131 N HN 0.574 nan 8.380 nan 0.000 0.487 132 H N -0.354 118.559 119.070 -0.262 0.000 2.520 132 H HA 0.323 4.880 4.556 0.000 0.000 0.284 132 H C 1.665 176.812 175.328 -0.302 0.000 1.037 132 H CA -0.295 55.643 56.048 -0.183 0.000 1.168 132 H CB 0.251 30.039 29.762 0.044 0.000 1.497 132 H HN 0.182 nan 8.280 nan 0.000 0.547 133 A N 1.511 124.119 122.820 -0.353 0.000 1.940 133 A HA -0.279 4.041 4.320 0.000 0.000 0.221 133 A C 2.627 180.107 177.584 -0.172 0.000 1.190 133 A CA 2.017 53.908 52.037 -0.244 0.000 0.647 133 A CB -0.831 18.007 19.000 -0.271 0.000 0.821 133 A HN 0.440 nan 8.150 nan 0.000 0.457 134 A N -1.703 121.003 122.820 -0.189 0.000 2.139 134 A HA -0.186 4.134 4.320 0.000 0.000 0.221 134 A C 1.954 179.389 177.584 -0.249 0.000 1.159 134 A CA 2.043 53.970 52.037 -0.183 0.000 0.662 134 A CB -0.366 18.538 19.000 -0.161 0.000 0.796 134 A HN 0.587 nan 8.150 nan 0.000 0.463 135 Q N -1.310 118.270 119.800 -0.368 0.000 2.402 135 Q HA 0.109 4.449 4.340 0.000 0.000 0.206 135 Q C 0.039 175.846 176.000 -0.321 0.000 0.919 135 Q CA 0.543 56.014 55.803 -0.553 0.000 0.923 135 Q CB -0.001 27.950 28.738 -1.313 0.000 1.048 135 Q HN 0.745 nan 8.270 nan 0.000 0.515 136 Q N -0.268 119.429 119.800 -0.172 0.000 2.452 136 Q HA -0.173 4.167 4.340 0.000 0.000 0.318 136 Q C -2.211 173.771 176.000 -0.030 0.000 1.386 136 Q CA -0.013 55.750 55.803 -0.067 0.000 0.872 136 Q CB -1.828 26.867 28.738 -0.073 0.000 1.151 136 Q HN 0.252 nan 8.270 nan 0.000 0.417 137 P HA -0.025 nan 4.420 nan 0.000 0.271 137 P C -0.087 177.245 177.300 0.053 0.000 1.220 137 P CA 0.192 63.346 63.100 0.089 0.000 0.768 137 P CB 0.694 32.560 31.700 0.276 0.000 0.848 138 Q N 0.813 120.603 119.800 -0.016 0.000 2.443 138 Q HA 0.264 4.604 4.340 0.000 0.000 0.232 138 Q C 0.551 176.654 176.000 0.171 0.000 1.026 138 Q CA -0.851 54.985 55.803 0.055 0.000 0.924 138 Q CB 0.272 29.032 28.738 0.035 0.000 1.256 138 Q HN 0.349 nan 8.270 nan 0.000 0.519 139 V N -0.557 119.443 119.914 0.144 0.000 3.546 139 V HA 0.544 4.664 4.120 0.000 0.000 0.296 139 V C -0.163 176.037 176.094 0.176 0.000 1.082 139 V CA -0.622 61.759 62.300 0.135 0.000 1.086 139 V CB 0.448 32.319 31.823 0.078 0.000 1.174 139 V HN 0.716 nan 8.190 nan 0.000 0.464 140 L N 0.045 121.326 121.223 0.097 0.000 2.703 140 L HA 0.436 4.776 4.340 0.000 0.000 0.257 140 L C -1.879 174.991 176.870 -0.000 0.000 0.923 140 L CA -0.433 54.424 54.840 0.028 0.000 0.936 140 L CB 2.088 44.120 42.059 -0.045 0.000 1.482 140 L HN 0.836 nan 8.230 nan 0.000 0.432 141 D N 6.757 127.146 120.400 -0.018 0.000 2.274 141 D HA 0.636 5.276 4.640 0.000 0.000 0.239 141 D C 0.523 176.808 176.300 -0.025 0.000 1.104 141 D CA 0.144 54.136 54.000 -0.013 0.000 0.840 141 D CB 1.857 42.652 40.800 -0.008 0.000 1.100 141 D HN 0.534 nan 8.370 nan 0.000 0.477 142 I N 0.000 120.562 120.570 -0.013 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 142 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494