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 2gyc_1_H 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 2.623 123.030 120.400 0.012 0.000 2.211 2 K HA 0.585 4.905 4.320 -0.000 0.000 0.275 2 K C -0.642 175.934 176.600 -0.040 0.000 1.024 2 K CA -0.118 56.187 56.287 0.029 0.000 0.887 2 K CB 1.928 34.464 32.500 0.059 0.000 1.084 2 K HN 0.186 nan 8.250 nan 0.000 0.463 3 T N 4.652 119.198 114.554 -0.013 0.000 3.160 3 T HA 0.399 4.749 4.350 -0.000 0.000 0.346 3 T C -1.308 173.390 174.700 -0.002 0.000 1.027 3 T CA -0.808 61.241 62.100 -0.085 0.000 1.287 3 T CB -0.225 68.623 68.868 -0.033 0.000 0.997 3 T HN 0.435 nan 8.240 nan 0.000 0.518 4 F N 1.568 121.520 119.950 0.003 0.000 2.598 4 F HA 0.917 5.444 4.527 0.000 0.000 0.327 4 F C 0.416 176.218 175.800 0.004 0.000 1.057 4 F CA -0.838 57.162 58.000 0.001 0.000 0.957 4 F CB 0.804 39.797 39.000 -0.013 0.000 1.278 4 F HN 0.354 nan 8.300 nan 0.000 0.484 5 T N -0.719 114.036 114.554 0.335 0.000 2.664 5 T HA 0.820 5.170 4.350 -0.000 0.000 0.232 5 T C 0.564 175.420 174.700 0.261 0.000 0.958 5 T CA -0.259 61.967 62.100 0.210 0.000 1.095 5 T CB -0.116 68.818 68.868 0.109 0.000 1.938 5 T HN 1.021 nan 8.240 nan 0.000 0.536 6 A N 0.713 123.616 122.820 0.139 0.000 2.307 6 A HA 0.553 4.873 4.320 -0.000 0.000 0.271 6 A C 0.102 177.727 177.584 0.069 0.000 1.188 6 A CA -0.040 52.056 52.037 0.099 0.000 0.810 6 A CB -0.297 18.740 19.000 0.062 0.000 1.123 6 A HN 0.661 nan 8.150 nan 0.000 0.509 7 K N 0.065 120.484 120.400 0.033 0.000 2.550 7 K HA 0.345 4.665 4.320 -0.000 0.000 0.252 7 K C -2.237 174.364 176.600 0.001 0.000 0.943 7 K CA -0.954 55.333 56.287 -0.001 0.000 0.806 7 K CB 1.608 34.085 32.500 -0.038 0.000 1.289 7 K HN 0.787 nan 8.250 nan 0.000 0.435 8 P HA 0.174 nan 4.420 nan 0.000 0.320 8 P C -0.346 176.961 177.300 0.012 0.000 1.421 8 P CA 0.184 63.282 63.100 -0.003 0.000 0.868 8 P CB 0.768 32.467 31.700 -0.000 0.000 2.140 9 E N -1.587 118.621 120.200 0.014 0.000 2.968 9 E HA 0.079 4.429 4.350 -0.000 0.000 0.202 9 E C 1.171 177.780 176.600 0.015 0.000 0.979 9 E CA -0.028 56.384 56.400 0.020 0.000 1.192 9 E CB 0.088 29.801 29.700 0.021 0.000 1.059 9 E HN 0.315 nan 8.360 nan 0.000 0.470 10 T N -0.939 113.630 114.554 0.025 0.000 2.737 10 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 10 T C 1.116 175.850 174.700 0.056 0.000 1.038 10 T CA 1.382 63.508 62.100 0.044 0.000 1.144 10 T CB -0.123 68.777 68.868 0.052 0.000 0.866 10 T HN 0.189 nan 8.240 nan 0.000 0.434 11 V N -0.922 119.017 119.914 0.042 0.000 3.214 11 V HA 0.454 4.574 4.120 -0.000 0.000 0.306 11 V C 0.786 176.902 176.094 0.036 0.000 1.078 11 V CA -0.890 61.434 62.300 0.039 0.000 1.077 11 V CB 0.960 32.799 31.823 0.026 0.000 1.121 11 V HN 0.437 nan 8.190 nan 0.000 0.468 12 K N -0.786 119.631 120.400 0.027 0.000 3.529 12 K HA -0.192 4.128 4.320 -0.000 0.000 0.313 12 K C 0.411 177.032 176.600 0.036 0.000 1.316 12 K CA 1.544 57.845 56.287 0.023 0.000 0.988 12 K CB -1.551 30.963 32.500 0.025 0.000 1.252 12 K HN 0.951 nan 8.250 nan 0.000 0.438 13 R N 1.826 122.362 120.500 0.060 0.000 2.351 13 R HA 0.080 4.420 4.340 -0.000 0.000 0.318 13 R C 1.136 177.525 176.300 0.148 0.000 1.055 13 R CA -0.088 56.069 56.100 0.095 0.000 0.968 13 R CB 0.575 30.935 30.300 0.100 0.000 0.974 13 R HN 0.108 nan 8.270 nan 0.000 0.439 14 D N 3.119 123.625 120.400 0.176 0.000 2.083 14 D HA -0.007 4.633 4.640 -0.000 0.000 0.225 14 D C 0.140 176.762 176.300 0.536 0.000 0.974 14 D CA 1.472 55.585 54.000 0.188 0.000 0.906 14 D CB 0.288 41.340 40.800 0.419 0.000 1.028 14 D HN 0.672 nan 8.370 nan 0.000 0.446 15 W N -1.670 119.751 121.300 0.202 0.000 3.864 15 W HA 0.239 4.899 4.660 -0.000 0.000 0.287 15 W C -2.132 174.485 176.519 0.165 0.000 1.062 15 W CA -1.180 56.386 57.345 0.369 0.000 1.087 15 W CB -0.779 28.873 29.460 0.320 0.000 1.143 15 W HN -0.059 nan 8.180 nan 0.000 0.562 16 Y N 3.297 123.718 120.300 0.201 0.000 2.488 16 Y HA 0.712 5.262 4.550 0.000 0.000 0.325 16 Y C 1.031 176.839 175.900 -0.154 0.000 1.204 16 Y CA 0.486 58.556 58.100 -0.050 0.000 1.229 16 Y CB 1.844 40.291 38.460 -0.020 0.000 1.274 16 Y HN 0.729 nan 8.280 nan 0.000 0.493 17 V N -0.985 119.081 119.914 0.253 0.000 3.346 17 V HA 0.398 4.518 4.120 -0.000 0.000 0.292 17 V C -1.628 174.494 176.094 0.047 0.000 1.985 17 V CA -0.452 61.859 62.300 0.018 0.000 0.943 17 V CB 0.147 31.887 31.823 -0.139 0.000 1.131 17 V HN 0.935 nan 8.190 nan 0.000 0.462 18 V N -2.968 116.920 119.914 -0.043 0.000 6.664 18 V HA 0.759 4.879 4.120 -0.000 0.000 0.299 18 V C -1.299 174.761 176.094 -0.056 0.000 1.677 18 V CA 0.458 62.738 62.300 -0.033 0.000 0.651 18 V CB 1.177 32.982 31.823 -0.031 0.000 1.567 18 V HN 1.797 nan 8.190 nan 0.000 0.379 19 D N 0.026 120.398 120.400 -0.045 0.000 2.714 19 D HA 0.455 5.095 4.640 -0.000 0.000 0.264 19 D C 0.730 177.008 176.300 -0.036 0.000 1.231 19 D CA 0.377 54.354 54.000 -0.039 0.000 0.802 19 D CB 0.952 41.736 40.800 -0.026 0.000 1.319 19 D HN 0.932 nan 8.370 nan 0.000 0.528 20 A N 1.272 124.064 122.820 -0.048 0.000 2.139 20 A HA -0.135 4.185 4.320 -0.000 0.000 0.221 20 A C 1.594 179.161 177.584 -0.028 0.000 1.159 20 A CA 1.245 53.255 52.037 -0.044 0.000 0.662 20 A CB -0.623 18.340 19.000 -0.061 0.000 0.796 20 A HN 0.466 nan 8.150 nan 0.000 0.463 21 T N 1.009 115.551 114.554 -0.020 0.000 2.891 21 T HA 0.404 4.754 4.350 -0.000 0.000 0.258 21 T C 0.647 175.343 174.700 -0.006 0.000 0.942 21 T CA 0.975 63.070 62.100 -0.008 0.000 1.200 21 T CB -1.707 67.160 68.868 -0.000 0.000 0.922 21 T HN 1.868 nan 8.240 nan 0.000 0.585 22 G N 4.470 113.266 108.800 -0.006 0.000 3.445 22 G HA2 0.160 4.120 3.960 -0.000 0.000 0.634 22 G HA3 0.160 4.120 3.960 -0.000 0.000 0.634 22 G C -0.593 174.303 174.900 -0.006 0.000 0.909 22 G CA -0.074 45.024 45.100 -0.004 0.000 0.740 22 G HN 1.439 nan 8.290 nan 0.000 0.441 23 K N -0.121 120.274 120.400 -0.007 0.000 3.529 23 K HA 0.271 4.591 4.320 -0.000 0.000 0.412 23 K C -0.353 176.241 176.600 -0.009 0.000 1.132 23 K CA -0.113 56.169 56.287 -0.008 0.000 0.912 23 K CB -0.602 31.891 32.500 -0.011 0.000 1.396 23 K HN 1.082 nan 8.250 nan 0.000 0.478 24 T N 2.840 117.389 114.554 -0.008 0.000 2.908 24 T HA 0.103 4.453 4.350 -0.000 0.000 0.301 24 T C 1.476 176.168 174.700 -0.013 0.000 1.019 24 T CA 0.028 62.124 62.100 -0.008 0.000 1.152 24 T CB 0.062 68.927 68.868 -0.005 0.000 0.966 24 T HN 0.490 nan 8.240 nan 0.000 0.540 25 L N 2.506 123.721 121.223 -0.013 0.000 2.395 25 L HA 0.221 4.561 4.340 -0.000 0.000 0.218 25 L C 2.014 178.874 176.870 -0.018 0.000 1.130 25 L CA 1.359 56.188 54.840 -0.018 0.000 0.826 25 L CB -2.235 39.813 42.059 -0.018 0.000 0.941 25 L HN 0.731 nan 8.230 nan 0.000 0.451 26 G N 0.774 109.566 108.800 -0.012 0.000 2.434 26 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.214 26 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.214 26 G C 1.500 176.389 174.900 -0.017 0.000 1.202 26 G CA 0.083 45.177 45.100 -0.011 0.000 0.788 26 G HN 0.266 nan 8.290 nan 0.000 0.539 27 R N 0.514 121.004 120.500 -0.017 0.000 2.343 27 R HA 0.180 4.520 4.340 -0.000 0.000 0.202 27 R C 1.562 177.843 176.300 -0.031 0.000 1.023 27 R CA -0.105 55.982 56.100 -0.021 0.000 1.084 27 R CB -0.278 30.013 30.300 -0.016 0.000 0.956 27 R HN 0.326 nan 8.270 nan 0.000 0.478 28 L N -0.446 120.757 121.223 -0.033 0.000 2.408 28 L HA 0.166 4.506 4.340 -0.000 0.000 0.215 28 L C 1.754 178.593 176.870 -0.052 0.000 1.081 28 L CA 1.011 55.824 54.840 -0.044 0.000 0.840 28 L CB -0.588 41.446 42.059 -0.042 0.000 1.002 28 L HN 0.055 nan 8.230 nan 0.000 0.468 29 A N 0.104 122.899 122.820 -0.042 0.000 1.865 29 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 29 A C 1.378 178.928 177.584 -0.057 0.000 1.191 29 A CA 1.643 53.654 52.037 -0.043 0.000 0.623 29 A CB -1.036 17.946 19.000 -0.030 0.000 0.826 29 A HN 0.466 nan 8.150 nan 0.000 0.444 30 T N 0.223 114.745 114.554 -0.054 0.000 2.748 30 T HA 0.418 4.768 4.350 -0.000 0.000 0.304 30 T C 0.003 174.650 174.700 -0.090 0.000 1.041 30 T CA 0.405 62.465 62.100 -0.067 0.000 1.033 30 T CB 0.203 69.040 68.868 -0.052 0.000 0.995 30 T HN 0.548 nan 8.240 nan 0.000 0.536 31 E N -0.869 119.260 120.200 -0.119 0.000 8.959 31 E HA -0.187 4.163 4.350 -0.000 0.000 0.467 31 E C 0.849 177.332 176.600 -0.195 0.000 1.281 31 E CA 0.661 56.964 56.400 -0.162 0.000 2.226 31 E CB -0.962 28.670 29.700 -0.113 0.000 1.018 31 E HN 0.745 nan 8.360 nan 0.000 0.296 32 L N -2.993 118.053 121.223 -0.295 0.000 4.894 32 L HA -0.401 3.939 4.340 -0.000 0.000 0.391 32 L C 1.427 178.147 176.870 -0.249 0.000 0.780 32 L CA 1.965 56.630 54.840 -0.292 0.000 2.289 32 L CB -1.544 40.408 42.059 -0.178 0.000 1.102 32 L HN 0.754 nan 8.230 nan 0.000 0.635 33 A N 0.022 122.721 122.820 -0.201 0.000 2.167 33 A HA 0.125 4.445 4.320 -0.000 0.000 0.208 33 A C 1.829 179.307 177.584 -0.177 0.000 1.198 33 A CA 0.603 52.548 52.037 -0.153 0.000 0.863 33 A CB -0.025 18.912 19.000 -0.105 0.000 0.904 33 A HN 0.599 nan 8.150 nan 0.000 0.484 34 R N -0.896 119.472 120.500 -0.220 0.000 2.359 34 R HA 0.230 4.570 4.340 -0.000 0.000 0.231 34 R C 0.903 177.017 176.300 -0.310 0.000 0.913 34 R CA -0.303 55.652 56.100 -0.241 0.000 1.075 34 R CB 0.050 30.211 30.300 -0.231 0.000 1.087 34 R HN 0.129 nan 8.270 nan 0.000 0.515 35 R N 0.599 120.876 120.500 -0.373 0.000 2.173 35 R HA 0.122 4.462 4.340 -0.000 0.000 0.208 35 R C 1.461 177.609 176.300 -0.253 0.000 1.035 35 R CA 0.313 56.139 56.100 -0.456 0.000 1.004 35 R CB -0.303 29.375 30.300 -1.037 0.000 0.917 35 R HN 0.145 nan 8.270 nan 0.000 0.462 36 L N 2.028 123.121 121.223 -0.216 0.000 1.851 36 L HA -0.020 4.320 4.340 -0.000 0.000 0.228 36 L C 1.192 177.972 176.870 -0.149 0.000 1.095 36 L CA 0.774 55.534 54.840 -0.133 0.000 1.147 36 L CB -1.503 40.498 42.059 -0.097 0.000 1.019 36 L HN 0.159 nan 8.230 nan 0.000 0.580 37 R N 1.928 122.346 120.500 -0.137 0.000 2.502 37 R HA 0.022 4.362 4.340 -0.000 0.000 0.292 37 R C 0.507 176.421 176.300 -0.644 0.000 0.998 37 R CA 0.554 56.519 56.100 -0.226 0.000 1.056 37 R CB -1.456 28.828 30.300 -0.026 0.000 0.939 37 R HN 0.623 nan 8.270 nan 0.000 0.411 38 G N 3.163 111.052 108.800 -1.520 0.000 2.396 38 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.288 38 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.288 38 G C 0.691 175.287 174.900 -0.506 0.000 0.926 38 G CA 0.996 45.298 45.100 -1.330 0.000 1.211 38 G HN 0.914 nan 8.290 nan 0.000 0.496 39 K N 0.114 120.310 120.400 -0.340 0.000 1.974 39 K HA -0.093 4.227 4.320 -0.000 0.000 0.226 39 K C 0.979 177.443 176.600 -0.228 0.000 1.039 39 K CA 2.005 58.133 56.287 -0.266 0.000 1.022 39 K CB -0.185 32.242 32.500 -0.121 0.000 0.746 39 K HN 0.681 nan 8.250 nan 0.000 0.445 40 H N -0.584 118.461 119.070 -0.041 0.000 2.922 40 H HA 0.212 4.768 4.556 0.000 0.000 0.219 40 H C -1.337 173.999 175.328 0.014 0.000 1.356 40 H CA -0.767 55.275 56.048 -0.011 0.000 1.424 40 H CB 0.494 30.260 29.762 0.007 0.000 2.045 40 H HN 0.249 nan 8.280 nan 0.000 0.595 41 K N -0.619 119.860 120.400 0.131 0.000 2.556 41 K HA 0.733 5.053 4.320 -0.000 0.000 0.289 41 K C -0.775 175.889 176.600 0.106 0.000 1.040 41 K CA -0.659 55.689 56.287 0.102 0.000 0.894 41 K CB 0.727 33.285 32.500 0.097 0.000 1.547 41 K HN 0.044 nan 8.250 nan 0.000 0.417 42 A N 0.348 123.224 122.820 0.094 0.000 2.827 42 A HA 0.278 4.598 4.320 -0.000 0.000 0.300 42 A C -0.387 177.262 177.584 0.108 0.000 1.237 42 A CA -0.319 51.776 52.037 0.096 0.000 0.964 42 A CB -0.415 18.624 19.000 0.064 0.000 1.143 42 A HN 0.530 nan 8.150 nan 0.000 0.554 43 E N -0.982 119.301 120.200 0.139 0.000 2.660 43 E HA 0.111 4.461 4.350 -0.000 0.000 0.216 43 E C -1.143 175.584 176.600 0.211 0.000 0.986 43 E CA -0.158 56.329 56.400 0.144 0.000 1.037 43 E CB 0.235 30.005 29.700 0.116 0.000 1.041 43 E HN 0.565 nan 8.360 nan 0.000 0.480 44 Y N 1.648 121.988 120.300 0.066 0.000 2.308 44 Y HA 0.128 4.678 4.550 -0.000 0.000 0.329 44 Y C 1.528 177.475 175.900 0.078 0.000 1.111 44 Y CA -0.019 58.119 58.100 0.063 0.000 1.179 44 Y CB 0.964 39.457 38.460 0.055 0.000 1.201 44 Y HN -0.172 nan 8.280 nan 0.000 0.483 45 T N 5.227 119.588 114.554 -0.322 0.000 2.542 45 T HA 0.004 4.354 4.350 -0.000 0.000 0.257 45 T C -1.536 172.998 174.700 -0.277 0.000 1.111 45 T CA 1.171 63.128 62.100 -0.237 0.000 1.203 45 T CB -1.041 67.694 68.868 -0.221 0.000 0.866 45 T HN 0.586 nan 8.240 nan 0.000 0.399 46 P HA 0.335 nan 4.420 nan 0.000 0.301 46 P C -0.028 177.147 177.300 -0.208 0.000 1.309 46 P CA -0.269 62.381 63.100 -0.750 0.000 0.782 46 P CB 1.761 33.017 31.700 -0.741 0.000 1.282 47 H N -3.444 115.464 119.070 -0.269 0.000 4.591 47 H HA -0.091 4.465 4.556 -0.000 0.000 0.098 47 H C -0.615 174.649 175.328 -0.106 0.000 0.625 47 H CA 0.250 56.215 56.048 -0.139 0.000 0.944 47 H CB -1.058 28.626 29.762 -0.129 0.000 0.406 47 H HN 0.058 nan 8.280 nan 0.000 0.800 48 V N 3.180 123.031 119.914 -0.105 0.000 3.003 48 V HA 0.113 4.233 4.120 -0.000 0.000 0.305 48 V C 0.608 176.685 176.094 -0.028 0.000 1.078 48 V CA 0.731 62.945 62.300 -0.144 0.000 1.083 48 V CB 1.137 32.863 31.823 -0.163 0.000 1.039 48 V HN 0.333 nan 8.190 nan 0.000 0.481 49 D N 1.066 121.455 120.400 -0.018 0.000 2.325 49 D HA 0.337 4.977 4.640 -0.000 0.000 0.237 49 D C 0.912 177.250 176.300 0.062 0.000 1.328 49 D CA 0.964 54.981 54.000 0.028 0.000 0.918 49 D CB 0.468 41.274 40.800 0.010 0.000 1.156 49 D HN 0.927 nan 8.370 nan 0.000 0.485 50 T N -4.453 110.139 114.554 0.062 0.000 3.498 50 T HA 0.320 4.670 4.350 -0.000 0.000 0.159 50 T C 0.972 175.675 174.700 0.005 0.000 0.832 50 T CA 0.002 62.137 62.100 0.059 0.000 0.896 50 T CB -0.889 68.039 68.868 0.101 0.000 1.098 50 T HN 0.710 nan 8.240 nan 0.000 0.281 51 G N 2.782 111.580 108.800 -0.003 0.000 2.381 51 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.206 51 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.206 51 G C -0.568 174.287 174.900 -0.076 0.000 0.274 51 G CA 0.695 45.779 45.100 -0.027 0.000 1.035 51 G HN 0.975 nan 8.290 nan 0.000 0.449 52 D N 1.472 121.811 120.400 -0.101 0.000 2.177 52 D HA 0.509 5.149 4.640 -0.000 0.000 0.247 52 D C 0.777 177.006 176.300 -0.118 0.000 1.063 52 D CA -0.718 53.157 54.000 -0.209 0.000 0.867 52 D CB 0.369 41.117 40.800 -0.086 0.000 1.168 52 D HN 0.502 nan 8.370 nan 0.000 0.445 53 Y N 3.339 123.693 120.300 0.090 0.000 2.650 53 Y HA 0.259 4.809 4.550 -0.000 0.000 0.331 53 Y C 0.434 176.371 175.900 0.061 0.000 1.165 53 Y CA -0.875 57.260 58.100 0.058 0.000 1.473 53 Y CB -0.802 37.703 38.460 0.074 0.000 1.224 53 Y HN 0.287 nan 8.280 nan 0.000 0.533 54 I N 1.655 122.315 120.570 0.150 0.000 3.617 54 I HA 0.827 4.997 4.170 -0.000 0.000 0.283 54 I C -0.857 175.201 176.117 -0.099 0.000 1.160 54 I CA -1.326 60.000 61.300 0.043 0.000 1.084 54 I CB 2.330 40.311 38.000 -0.031 0.000 1.365 54 I HN 0.569 nan 8.210 nan 0.000 0.494 55 I N 0.249 120.706 120.570 -0.189 0.000 2.909 55 I HA 0.325 4.495 4.170 -0.000 0.000 0.306 55 I C -1.667 174.257 176.117 -0.321 0.000 1.623 55 I CA -0.441 60.653 61.300 -0.344 0.000 0.936 55 I CB 2.461 40.161 38.000 -0.500 0.000 1.350 55 I HN 0.399 nan 8.210 nan 0.000 0.590 56 V N 4.710 124.371 119.914 -0.421 0.000 2.444 56 V HA 0.248 4.368 4.120 -0.000 0.000 0.294 56 V C 0.811 176.751 176.094 -0.256 0.000 1.022 56 V CA -0.401 61.732 62.300 -0.279 0.000 0.850 56 V CB 1.415 33.105 31.823 -0.221 0.000 0.992 56 V HN 0.694 nan 8.190 nan 0.000 0.426 57 L N 4.786 125.930 121.223 -0.132 0.000 1.944 57 L HA -0.032 4.308 4.340 -0.000 0.000 0.218 57 L C 0.984 177.863 176.870 0.014 0.000 1.075 57 L CA 1.991 56.810 54.840 -0.034 0.000 0.767 57 L CB -0.129 41.919 42.059 -0.019 0.000 0.890 57 L HN 0.953 nan 8.230 nan 0.000 0.434 58 N N -1.329 117.366 118.700 -0.007 0.000 2.500 58 N HA 0.341 5.081 4.740 -0.000 0.000 0.291 58 N C -0.465 175.038 175.510 -0.012 0.000 1.092 58 N CA 0.150 53.205 53.050 0.010 0.000 0.890 58 N CB 1.543 40.041 38.487 0.017 0.000 1.466 58 N HN 0.213 nan 8.380 nan 0.000 0.507 59 A N 1.162 123.974 122.820 -0.014 0.000 2.423 59 A HA 0.051 4.371 4.320 -0.000 0.000 0.246 59 A C 1.145 178.719 177.584 -0.016 0.000 1.278 59 A CA 0.127 52.148 52.037 -0.026 0.000 0.903 59 A CB -0.148 18.827 19.000 -0.041 0.000 0.997 59 A HN 0.774 nan 8.150 nan 0.000 0.510 60 D N -0.159 120.239 120.400 -0.004 0.000 2.201 60 D HA -0.091 4.549 4.640 -0.000 0.000 0.209 60 D C 1.547 177.847 176.300 0.001 0.000 0.961 60 D CA 0.976 54.976 54.000 -0.000 0.000 0.861 60 D CB -0.181 40.624 40.800 0.009 0.000 0.997 60 D HN 0.215 nan 8.370 nan 0.000 0.486 61 K N 1.120 121.522 120.400 0.003 0.000 2.365 61 K HA 0.073 4.393 4.320 -0.000 0.000 0.197 61 K C 0.275 176.874 176.600 -0.001 0.000 1.042 61 K CA 0.001 56.291 56.287 0.005 0.000 0.987 61 K CB -0.201 32.304 32.500 0.008 0.000 0.779 61 K HN -0.065 nan 8.250 nan 0.000 0.484 62 V N 2.653 122.562 119.914 -0.008 0.000 2.450 62 V HA 0.049 4.169 4.120 -0.000 0.000 0.264 62 V C 0.452 176.540 176.094 -0.011 0.000 0.996 62 V CA 0.177 62.469 62.300 -0.012 0.000 1.138 62 V CB -0.932 30.878 31.823 -0.022 0.000 1.051 62 V HN 0.324 nan 8.190 nan 0.000 0.470 63 A N 5.824 128.642 122.820 -0.005 0.000 2.293 63 A HA 0.799 5.119 4.320 -0.000 0.000 0.302 63 A C 0.193 177.776 177.584 -0.001 0.000 1.119 63 A CA -0.257 51.780 52.037 -0.000 0.000 0.823 63 A CB 1.315 20.319 19.000 0.007 0.000 1.097 63 A HN 0.983 nan 8.150 nan 0.000 0.491 64 V N -0.426 119.489 119.914 0.002 0.000 3.553 64 V HA 0.745 4.865 4.120 -0.000 0.000 0.287 64 V C 0.739 176.841 176.094 0.014 0.000 1.111 64 V CA -0.057 62.246 62.300 0.005 0.000 0.950 64 V CB 0.125 31.950 31.823 0.003 0.000 1.243 64 V HN 1.194 nan 8.190 nan 0.000 0.443 65 T N -1.495 113.069 114.554 0.017 0.000 2.932 65 T HA 0.357 4.707 4.350 -0.000 0.000 0.312 65 T C 0.793 175.510 174.700 0.028 0.000 1.071 65 T CA 0.236 62.348 62.100 0.020 0.000 1.128 65 T CB 0.558 69.439 68.868 0.021 0.000 0.984 65 T HN 1.493 nan 8.240 nan 0.000 0.549 66 G N 1.457 110.272 108.800 0.024 0.000 3.530 66 G HA2 0.242 4.202 3.960 -0.000 0.000 0.269 66 G HA3 0.242 4.202 3.960 -0.000 0.000 0.269 66 G C 0.579 175.496 174.900 0.028 0.000 1.314 66 G CA -0.623 44.493 45.100 0.027 0.000 1.441 66 G HN 0.755 nan 8.290 nan 0.000 0.595 67 N N -0.509 118.210 118.700 0.033 0.000 2.406 67 N HA 0.020 4.760 4.740 -0.000 0.000 0.271 67 N C -0.013 175.521 175.510 0.040 0.000 0.917 67 N CA -0.011 53.056 53.050 0.030 0.000 0.905 67 N CB 0.509 39.009 38.487 0.022 0.000 1.767 67 N HN 0.046 nan 8.380 nan 0.000 0.863 68 K N 2.599 123.027 120.400 0.047 0.000 2.312 68 K HA 0.327 4.647 4.320 -0.000 0.000 0.287 68 K C 0.608 177.271 176.600 0.104 0.000 1.062 68 K CA 0.184 56.508 56.287 0.062 0.000 0.934 68 K CB 2.002 34.532 32.500 0.051 0.000 1.027 68 K HN 0.244 nan 8.250 nan 0.000 0.478 69 R N 0.591 121.176 120.500 0.143 0.000 2.314 69 R HA 0.136 4.476 4.340 -0.000 0.000 0.121 69 R C 0.773 177.349 176.300 0.459 0.000 1.756 69 R CA -0.316 55.961 56.100 0.295 0.000 1.493 69 R CB -0.256 30.166 30.300 0.204 0.000 1.271 69 R HN 0.329 nan 8.270 nan 0.000 0.460 70 T N 3.000 117.666 114.554 0.186 0.000 3.509 70 T HA -0.036 4.314 4.350 -0.000 0.000 0.250 70 T C 0.522 175.268 174.700 0.077 0.000 1.076 70 T CA 0.534 62.678 62.100 0.074 0.000 0.966 70 T CB -0.432 68.257 68.868 -0.300 0.000 1.046 70 T HN 0.417 nan 8.240 nan 0.000 0.591 71 D N 0.588 121.052 120.400 0.107 0.000 2.197 71 D HA -0.003 4.637 4.640 -0.000 0.000 0.212 71 D C 0.884 177.217 176.300 0.056 0.000 0.963 71 D CA 0.409 54.444 54.000 0.057 0.000 0.864 71 D CB 0.138 40.967 40.800 0.049 0.000 1.009 71 D HN 0.204 nan 8.370 nan 0.000 0.479 72 K N 1.030 121.476 120.400 0.077 0.000 2.211 72 K HA 0.431 4.751 4.320 -0.000 0.000 0.275 72 K C -1.237 175.382 176.600 0.032 0.000 1.024 72 K CA -0.522 55.798 56.287 0.055 0.000 0.887 72 K CB 1.703 34.239 32.500 0.061 0.000 1.084 72 K HN -0.125 nan 8.250 nan 0.000 0.463 73 V N 5.509 125.423 119.914 0.001 0.000 2.735 73 V HA 0.453 4.573 4.120 -0.000 0.000 0.310 73 V C -1.162 174.925 176.094 -0.011 0.000 1.061 73 V CA -0.939 61.299 62.300 -0.104 0.000 0.913 73 V CB 1.243 33.026 31.823 -0.068 0.000 1.005 73 V HN 0.734 nan 8.190 nan 0.000 0.428 74 Y N 1.943 122.336 120.300 0.156 0.000 2.387 74 Y HA 0.745 5.295 4.550 -0.000 0.000 0.336 74 Y C -1.046 175.069 175.900 0.360 0.000 1.067 74 Y CA -2.139 56.107 58.100 0.244 0.000 1.114 74 Y CB 0.761 39.384 38.460 0.272 0.000 1.208 74 Y HN 0.570 nan 8.280 nan 0.000 0.458 75 Y N 3.671 124.186 120.300 0.358 0.000 2.478 75 Y HA 0.401 4.951 4.550 -0.000 0.000 0.329 75 Y C -1.281 174.686 175.900 0.112 0.000 0.967 75 Y CA -1.232 56.988 58.100 0.200 0.000 1.255 75 Y CB -0.003 38.464 38.460 0.013 0.000 1.103 75 Y HN 0.743 nan 8.280 nan 0.000 0.497 76 H N 4.786 123.817 119.070 -0.066 0.000 2.638 76 H HA 0.489 5.045 4.556 0.000 0.000 0.303 76 H C -0.847 174.400 175.328 -0.135 0.000 1.034 76 H CA -0.366 55.616 56.048 -0.111 0.000 1.225 76 H CB 0.248 29.988 29.762 -0.036 0.000 1.394 76 H HN 0.778 nan 8.280 nan 0.000 0.477 77 H N -0.177 118.791 119.070 -0.170 0.000 2.893 77 H HA 0.423 4.979 4.556 -0.000 0.000 0.251 77 H C -1.642 173.603 175.328 -0.138 0.000 1.388 77 H CA -0.735 55.215 56.048 -0.163 0.000 1.321 77 H CB 0.581 30.198 29.762 -0.242 0.000 1.828 77 H HN 0.561 nan 8.280 nan 0.000 0.455 78 T N 0.323 115.015 114.554 0.231 0.000 2.843 78 T HA 0.696 5.046 4.350 -0.000 0.000 0.302 78 T C 0.257 175.076 174.700 0.198 0.000 1.232 78 T CA 0.847 63.040 62.100 0.154 0.000 1.009 78 T CB 0.946 69.835 68.868 0.035 0.000 1.254 78 T HN 2.122 nan 8.240 nan 0.000 0.504 79 G N 2.066 110.958 108.800 0.153 0.000 2.378 79 G HA2 0.065 4.025 3.960 -0.000 0.000 0.198 79 G HA3 0.065 4.025 3.960 -0.000 0.000 0.198 79 G C -0.640 174.369 174.900 0.181 0.000 1.223 79 G CA -0.055 45.146 45.100 0.168 0.000 1.088 79 G HN 1.522 nan 8.290 nan 0.000 0.530 80 H N 1.449 120.551 119.070 0.054 0.000 2.886 80 H HA 0.574 5.130 4.556 -0.000 0.000 0.329 80 H C 0.980 176.347 175.328 0.066 0.000 1.044 80 H CA 0.388 56.466 56.048 0.050 0.000 1.456 80 H CB 0.168 29.944 29.762 0.023 0.000 1.464 80 H HN 0.998 nan 8.280 nan 0.000 0.573 81 I N -1.011 119.558 120.570 -0.001 0.000 3.674 81 I HA 0.592 4.762 4.170 -0.000 0.000 0.287 81 I C 1.275 177.378 176.117 -0.023 0.000 1.270 81 I CA -0.679 60.619 61.300 -0.004 0.000 0.949 81 I CB 0.875 38.965 38.000 0.149 0.000 1.474 81 I HN 0.700 nan 8.210 nan 0.000 0.636 82 G N -0.277 108.535 108.800 0.021 0.000 2.184 82 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.264 82 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.264 82 G C 0.564 175.462 174.900 -0.005 0.000 0.975 82 G CA 0.548 45.662 45.100 0.023 0.000 0.642 82 G HN 1.315 nan 8.290 nan 0.000 0.536 83 G N -0.136 108.614 108.800 -0.084 0.000 2.531 83 G HA2 0.496 4.456 3.960 -0.000 0.000 0.210 83 G HA3 0.496 4.456 3.960 -0.000 0.000 0.210 83 G C 0.677 175.505 174.900 -0.121 0.000 1.547 83 G CA 0.420 45.467 45.100 -0.089 0.000 0.740 83 G HN 1.087 nan 8.290 nan 0.000 0.611 84 I N 0.402 120.815 120.570 -0.263 0.000 2.331 84 I HA 0.667 4.837 4.170 -0.000 0.000 0.292 84 I C 0.014 175.939 176.117 -0.319 0.000 0.998 84 I CA -0.672 60.465 61.300 -0.271 0.000 1.267 84 I CB 1.695 39.492 38.000 -0.339 0.000 1.386 84 I HN 0.013 nan 8.210 nan 0.000 0.476 85 K N 2.586 122.936 120.400 -0.084 0.000 2.240 85 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 85 K C 0.338 176.973 176.600 0.058 0.000 1.053 85 K CA 0.300 56.674 56.287 0.145 0.000 0.973 85 K CB -0.159 32.501 32.500 0.265 0.000 0.924 85 K HN 0.653 nan 8.250 nan 0.000 0.477 86 Q N 0.235 120.053 119.800 0.030 0.000 2.453 86 Q HA -0.195 4.145 4.340 -0.000 0.000 0.350 86 Q C -1.496 174.576 176.000 0.121 0.000 1.447 86 Q CA 0.849 56.682 55.803 0.050 0.000 0.968 86 Q CB -1.522 27.229 28.738 0.022 0.000 1.175 86 Q HN 0.297 nan 8.270 nan 0.000 0.354 87 A N 2.413 125.311 122.820 0.130 0.000 2.508 87 A HA 0.600 4.920 4.320 -0.000 0.000 0.336 87 A C 0.422 178.020 177.584 0.023 0.000 1.360 87 A CA 0.258 52.364 52.037 0.116 0.000 0.841 87 A CB 0.466 19.559 19.000 0.156 0.000 1.136 87 A HN 0.545 nan 8.150 nan 0.000 0.489 88 T N -0.982 113.563 114.554 -0.015 0.000 2.912 88 T HA 0.678 5.028 4.350 -0.000 0.000 0.280 88 T C -0.090 174.520 174.700 -0.149 0.000 0.989 88 T CA -0.607 61.496 62.100 0.004 0.000 0.995 88 T CB 0.850 69.801 68.868 0.139 0.000 1.077 88 T HN 0.466 nan 8.240 nan 0.000 0.531 89 F N 1.021 120.891 119.950 -0.133 0.000 2.382 89 F HA 0.416 4.943 4.527 -0.000 0.000 0.331 89 F C 1.465 177.253 175.800 -0.021 0.000 1.121 89 F CA -1.360 56.562 58.000 -0.130 0.000 1.183 89 F CB 1.184 40.155 39.000 -0.048 0.000 1.207 89 F HN 0.872 nan 8.300 nan 0.000 0.555 90 E N 2.037 121.711 120.200 -0.878 0.000 2.005 90 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 90 E C 1.428 177.660 176.600 -0.613 0.000 1.010 90 E CA 2.120 58.192 56.400 -0.547 0.000 0.825 90 E CB -0.210 29.181 29.700 -0.514 0.000 0.769 90 E HN 0.682 nan 8.360 nan 0.000 0.456 91 E N -0.485 119.045 120.200 -1.116 0.000 2.515 91 E HA -0.083 4.267 4.350 -0.000 0.000 0.201 91 E C 1.285 177.824 176.600 -0.102 0.000 1.071 91 E CA 0.304 56.460 56.400 -0.407 0.000 0.880 91 E CB -0.109 29.511 29.700 -0.134 0.000 0.828 91 E HN 0.305 nan 8.360 nan 0.000 0.540 92 M N -0.421 119.132 119.600 -0.078 0.000 2.325 92 M HA 0.120 4.600 4.480 -0.000 0.000 0.265 92 M C 1.763 178.100 176.300 0.061 0.000 1.094 92 M CA 0.972 56.350 55.300 0.131 0.000 1.161 92 M CB -0.129 32.621 32.600 0.249 0.000 1.358 92 M HN 0.228 nan 8.290 nan 0.000 0.446 93 I N 0.936 121.531 120.570 0.041 0.000 3.444 93 I HA -0.062 4.108 4.170 -0.000 0.000 0.287 93 I C 1.634 177.738 176.117 -0.022 0.000 1.302 93 I CA 0.460 61.774 61.300 0.022 0.000 1.368 93 I CB -0.197 37.812 38.000 0.015 0.000 1.048 93 I HN 0.248 nan 8.210 nan 0.000 0.487 94 A N 0.813 123.616 122.820 -0.029 0.000 2.225 94 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 94 A C 2.293 179.872 177.584 -0.009 0.000 1.164 94 A CA 0.912 52.930 52.037 -0.031 0.000 0.710 94 A CB -0.745 18.235 19.000 -0.033 0.000 0.780 94 A HN 0.553 nan 8.150 nan 0.000 0.473 95 R N -0.028 120.473 120.500 0.003 0.000 2.211 95 R HA -0.175 4.165 4.340 -0.000 0.000 0.240 95 R C 1.694 177.996 176.300 0.003 0.000 1.144 95 R CA 1.269 57.375 56.100 0.010 0.000 0.992 95 R CB -0.197 30.113 30.300 0.016 0.000 0.869 95 R HN 0.653 nan 8.270 nan 0.000 0.462 96 R N 0.343 120.839 120.500 -0.007 0.000 0.820 96 R HA 0.030 4.370 4.340 -0.000 0.000 0.062 96 R C -1.752 174.548 176.300 -0.000 0.000 0.487 96 R CA -0.178 55.918 56.100 -0.007 0.000 2.109 96 R CB -1.244 29.043 30.300 -0.022 0.000 0.493 96 R HN 0.127 nan 8.270 nan 0.000 0.791 97 P HA 0.159 nan 4.420 nan 0.000 0.287 97 P C -1.002 176.296 177.300 -0.002 0.000 1.294 97 P CA 0.414 63.507 63.100 -0.013 0.000 0.776 97 P CB 1.523 33.214 31.700 -0.014 0.000 0.889 98 E N 1.337 121.528 120.200 -0.015 0.000 2.783 98 E HA 0.137 4.487 4.350 -0.000 0.000 0.205 98 E C 0.253 176.846 176.600 -0.012 0.000 0.955 98 E CA 0.091 56.490 56.400 -0.002 0.000 1.594 98 E CB 0.355 30.060 29.700 0.009 0.000 1.686 98 E HN 0.151 nan 8.360 nan 0.000 0.902 99 R N 1.196 121.674 120.500 -0.037 0.000 3.220 99 R HA 0.368 4.708 4.340 -0.000 0.000 0.324 99 R C 0.021 176.250 176.300 -0.119 0.000 1.283 99 R CA 0.026 56.094 56.100 -0.054 0.000 1.387 99 R CB 1.161 31.416 30.300 -0.075 0.000 1.413 99 R HN 0.129 nan 8.270 nan 0.000 0.610 100 V N 0.169 120.031 119.914 -0.088 0.000 4.197 100 V HA 0.037 4.157 4.120 -0.000 0.000 0.176 100 V C 0.984 177.037 176.094 -0.069 0.000 1.208 100 V CA 0.271 62.508 62.300 -0.105 0.000 1.306 100 V CB 0.195 31.963 31.823 -0.091 0.000 1.585 100 V HN 0.256 nan 8.190 nan 0.000 0.552 101 I N 1.088 121.622 120.570 -0.060 0.000 3.241 101 I HA 0.127 4.297 4.170 -0.000 0.000 0.280 101 I C 1.695 177.785 176.117 -0.044 0.000 1.320 101 I CA 1.823 63.090 61.300 -0.055 0.000 1.413 101 I CB -1.086 36.873 38.000 -0.069 0.000 1.060 101 I HN 0.504 nan 8.210 nan 0.000 0.500 102 E N 0.712 120.898 120.200 -0.023 0.000 2.447 102 E HA 0.122 4.472 4.350 -0.000 0.000 0.204 102 E C 1.934 178.571 176.600 0.062 0.000 0.977 102 E CA 0.287 56.704 56.400 0.028 0.000 0.950 102 E CB 0.026 29.761 29.700 0.058 0.000 0.975 102 E HN 0.293 nan 8.360 nan 0.000 0.496 103 I N 1.205 121.786 120.570 0.018 0.000 2.286 103 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 103 I C 1.479 177.609 176.117 0.022 0.000 1.115 103 I CA 0.937 62.251 61.300 0.024 0.000 1.392 103 I CB -1.689 36.300 38.000 -0.020 0.000 1.065 103 I HN 0.102 nan 8.210 nan 0.000 0.418 104 A N -0.011 122.812 122.820 0.005 0.000 2.260 104 A HA 0.296 4.616 4.320 -0.000 0.000 0.278 104 A C 1.394 178.977 177.584 -0.001 0.000 1.269 104 A CA 0.249 52.285 52.037 -0.002 0.000 0.824 104 A CB 0.091 19.084 19.000 -0.013 0.000 1.238 104 A HN 0.241 nan 8.150 nan 0.000 0.507 105 V N -0.968 118.937 119.914 -0.015 0.000 3.919 105 V HA -0.283 3.837 4.120 -0.000 0.000 0.203 105 V C 0.959 177.059 176.094 0.010 0.000 0.540 105 V CA 3.030 65.319 62.300 -0.019 0.000 0.950 105 V CB -1.608 30.194 31.823 -0.035 0.000 1.024 105 V HN 1.228 nan 8.190 nan 0.000 1.096 106 K N -0.923 119.481 120.400 0.006 0.000 2.631 106 K HA 0.392 4.712 4.320 -0.000 0.000 0.200 106 K C 1.749 178.331 176.600 -0.030 0.000 1.481 106 K CA 0.982 57.271 56.287 0.004 0.000 1.087 106 K CB -0.054 32.451 32.500 0.008 0.000 1.502 106 K HN 0.362 nan 8.250 nan 0.000 0.560 107 G N 0.977 109.760 108.800 -0.029 0.000 2.509 107 G HA2 0.008 3.968 3.960 -0.000 0.000 0.218 107 G HA3 0.008 3.968 3.960 -0.000 0.000 0.218 107 G C 0.125 175.006 174.900 -0.033 0.000 1.124 107 G CA 0.600 45.678 45.100 -0.037 0.000 0.776 107 G HN 0.195 nan 8.290 nan 0.000 0.547 108 M N 1.680 121.264 119.600 -0.027 0.000 2.495 108 M HA 0.416 4.896 4.480 -0.000 0.000 0.346 108 M C 0.643 176.930 176.300 -0.022 0.000 1.251 108 M CA -0.341 54.944 55.300 -0.025 0.000 1.249 108 M CB 1.224 33.807 32.600 -0.028 0.000 1.229 108 M HN -0.245 nan 8.290 nan 0.000 0.450 109 L N 3.232 124.443 121.223 -0.021 0.000 2.127 109 L HA 0.111 4.451 4.340 -0.000 0.000 0.203 109 L C -0.345 176.523 176.870 -0.005 0.000 1.080 109 L CA 1.300 56.132 54.840 -0.014 0.000 0.768 109 L CB -2.252 39.795 42.059 -0.020 0.000 0.924 109 L HN 0.388 nan 8.230 nan 0.000 0.444 110 P HA -0.120 nan 4.420 nan 0.000 0.218 110 P C 0.450 177.741 177.300 -0.016 0.000 1.152 110 P CA 1.278 64.370 63.100 -0.013 0.000 0.826 110 P CB 0.417 32.112 31.700 -0.009 0.000 0.790 111 K N -0.623 119.769 120.400 -0.012 0.000 3.461 111 K HA 0.267 4.587 4.320 -0.000 0.000 0.173 111 K C -0.109 176.485 176.600 -0.010 0.000 1.017 111 K CA -0.002 56.276 56.287 -0.015 0.000 0.848 111 K CB 0.503 32.994 32.500 -0.015 0.000 0.733 111 K HN 0.244 nan 8.250 nan 0.000 0.475 112 G N 3.544 112.341 108.800 -0.006 0.000 2.434 112 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.224 112 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.224 112 G C -2.031 172.873 174.900 0.006 0.000 0.807 112 G CA -0.761 44.340 45.100 0.001 0.000 1.113 112 G HN 0.241 nan 8.290 nan 0.000 0.327 113 P HA -0.172 nan 4.420 nan 0.000 0.248 113 P C 1.227 178.543 177.300 0.026 0.000 1.058 113 P CA 0.796 63.912 63.100 0.026 0.000 0.752 113 P CB 0.171 31.885 31.700 0.022 0.000 0.615 114 L N 1.061 122.307 121.223 0.038 0.000 3.694 114 L HA 0.079 4.419 4.340 -0.000 0.000 0.273 114 L C 1.609 178.499 176.870 0.033 0.000 1.258 114 L CA 1.540 56.401 54.840 0.036 0.000 0.993 114 L CB -2.046 40.039 42.059 0.043 0.000 1.392 114 L HN 0.532 nan 8.230 nan 0.000 0.406 115 G N 0.461 109.275 108.800 0.022 0.000 2.598 115 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 115 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 115 G C 1.726 176.639 174.900 0.022 0.000 1.131 115 G CA 0.314 45.425 45.100 0.017 0.000 0.785 115 G HN 0.431 nan 8.290 nan 0.000 0.539 116 R N 1.381 121.891 120.500 0.017 0.000 2.075 116 R HA 0.218 4.558 4.340 -0.000 0.000 0.226 116 R C 2.591 178.934 176.300 0.072 0.000 1.114 116 R CA 1.452 57.562 56.100 0.016 0.000 0.972 116 R CB -1.022 29.273 30.300 -0.009 0.000 0.869 116 R HN 0.126 nan 8.270 nan 0.000 0.437 117 A N 0.479 123.339 122.820 0.065 0.000 2.131 117 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 117 A C 1.755 179.400 177.584 0.101 0.000 1.158 117 A CA 1.211 53.297 52.037 0.082 0.000 0.665 117 A CB -0.716 18.316 19.000 0.054 0.000 0.795 117 A HN 0.462 nan 8.150 nan 0.000 0.460 118 M N -0.803 118.854 119.600 0.095 0.000 3.435 118 M HA 0.257 4.737 4.480 -0.000 0.000 0.205 118 M C 0.393 176.797 176.300 0.173 0.000 1.324 118 M CA 0.280 55.632 55.300 0.087 0.000 1.455 118 M CB -0.350 32.278 32.600 0.046 0.000 1.240 118 M HN 0.452 nan 8.290 nan 0.000 0.477 119 F N -0.979 118.969 119.950 -0.003 0.000 2.570 119 F HA 0.306 4.833 4.527 0.000 0.000 0.290 119 F C 1.568 177.375 175.800 0.012 0.000 0.910 119 F CA 0.305 58.303 58.000 -0.003 0.000 1.119 119 F CB 0.194 39.191 39.000 -0.004 0.000 0.922 119 F HN 0.103 nan 8.300 nan 0.000 0.703 120 R N 0.667 121.192 120.500 0.042 0.000 2.093 120 R HA -0.027 4.313 4.340 -0.000 0.000 0.224 120 R C 1.961 178.256 176.300 -0.009 0.000 1.101 120 R CA 0.934 57.016 56.100 -0.030 0.000 0.979 120 R CB -0.127 30.208 30.300 0.059 0.000 0.877 120 R HN 0.055 nan 8.270 nan 0.000 0.441 121 K N 1.303 121.727 120.400 0.040 0.000 1.980 121 K HA -0.144 4.176 4.320 -0.000 0.000 0.223 121 K C 1.549 178.209 176.600 0.100 0.000 1.052 121 K CA 1.187 57.526 56.287 0.086 0.000 0.974 121 K CB -1.063 31.461 32.500 0.040 0.000 0.734 121 K HN 0.150 nan 8.250 nan 0.000 0.447 122 L N 0.297 121.528 121.223 0.015 0.000 2.456 122 L HA 0.413 4.753 4.340 -0.000 0.000 0.246 122 L C 0.154 176.947 176.870 -0.128 0.000 1.238 122 L CA -0.220 54.602 54.840 -0.030 0.000 0.826 122 L CB -0.760 41.257 42.059 -0.070 0.000 1.150 122 L HN 0.094 nan 8.230 nan 0.000 0.514 123 K N -0.180 120.114 120.400 -0.177 0.000 2.533 123 K HA 0.753 5.073 4.320 -0.000 0.000 0.272 123 K C -1.649 174.751 176.600 -0.333 0.000 0.985 123 K CA -0.489 55.658 56.287 -0.234 0.000 0.876 123 K CB 2.125 34.533 32.500 -0.153 0.000 1.452 123 K HN 0.774 nan 8.250 nan 0.000 0.439 124 V N 0.263 119.987 119.914 -0.315 0.000 2.777 124 V HA 0.902 5.022 4.120 -0.000 0.000 0.306 124 V C -1.811 174.164 176.094 -0.199 0.000 1.112 124 V CA -0.592 61.508 62.300 -0.335 0.000 0.917 124 V CB 1.122 32.836 31.823 -0.182 0.000 1.018 124 V HN 0.866 nan 8.190 nan 0.000 0.426 125 Y N 1.691 121.943 120.300 -0.080 0.000 2.638 125 Y HA 0.907 5.457 4.550 -0.000 0.000 0.334 125 Y C -0.550 175.309 175.900 -0.068 0.000 1.182 125 Y CA -1.098 56.960 58.100 -0.069 0.000 1.102 125 Y CB 0.691 39.109 38.460 -0.070 0.000 1.343 125 Y HN 1.243 nan 8.280 nan 0.000 0.463 126 A N 1.286 124.223 122.820 0.194 0.000 2.301 126 A HA 0.968 5.288 4.320 -0.000 0.000 0.312 126 A C 0.534 178.173 177.584 0.091 0.000 1.182 126 A CA 0.264 52.366 52.037 0.107 0.000 0.826 126 A CB 0.458 19.484 19.000 0.044 0.000 1.134 126 A HN 2.142 nan 8.150 nan 0.000 0.501 127 G N 1.286 110.121 108.800 0.060 0.000 2.401 127 G HA2 0.335 4.295 3.960 -0.000 0.000 0.068 127 G HA3 0.335 4.295 3.960 -0.000 0.000 0.068 127 G C -0.293 174.600 174.900 -0.012 0.000 0.911 127 G CA 0.647 45.735 45.100 -0.019 0.000 1.242 127 G HN 1.495 nan 8.290 nan 0.000 0.504 128 N N -1.655 117.011 118.700 -0.055 0.000 3.692 128 N HA 0.050 4.790 4.740 -0.000 0.000 0.331 128 N C 0.690 176.215 175.510 0.026 0.000 1.085 128 N CA 0.224 53.281 53.050 0.010 0.000 0.672 128 N CB -0.069 38.455 38.487 0.061 0.000 3.678 128 N HN 0.284 nan 8.380 nan 0.000 0.490 129 E N 1.139 121.391 120.200 0.087 0.000 2.001 129 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 129 E C 1.729 178.397 176.600 0.112 0.000 0.994 129 E CA 1.985 58.461 56.400 0.126 0.000 0.815 129 E CB -1.052 28.739 29.700 0.152 0.000 0.770 129 E HN 0.707 nan 8.360 nan 0.000 0.453 130 H N 0.605 119.697 119.070 0.036 0.000 2.543 130 H HA 0.029 4.585 4.556 0.000 0.000 0.286 130 H C 1.207 176.532 175.328 -0.006 0.000 1.037 130 H CA 1.168 57.222 56.048 0.011 0.000 1.250 130 H CB -0.495 29.264 29.762 -0.006 0.000 1.373 130 H HN 0.058 nan 8.280 nan 0.000 0.580 131 N N 0.561 119.023 118.700 -0.397 0.000 2.188 131 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 131 N C 1.145 176.522 175.510 -0.222 0.000 1.018 131 N CA 0.869 53.683 53.050 -0.394 0.000 0.858 131 N CB -0.423 37.866 38.487 -0.330 0.000 0.989 131 N HN 0.644 nan 8.380 nan 0.000 0.426 132 H N -0.066 118.972 119.070 -0.054 0.000 2.983 132 H HA 0.342 4.899 4.556 0.000 0.000 0.222 132 H C 0.799 176.148 175.328 0.035 0.000 1.828 132 H CA -0.514 55.587 56.048 0.087 0.000 1.309 132 H CB 0.049 29.910 29.762 0.165 0.000 1.644 132 H HN 0.214 nan 8.280 nan 0.000 0.561 133 A N 2.203 125.063 122.820 0.067 0.000 1.975 133 A HA 0.229 4.549 4.320 -0.000 0.000 0.215 133 A C 1.523 179.117 177.584 0.016 0.000 1.170 133 A CA 0.570 52.610 52.037 0.004 0.000 0.656 133 A CB -0.142 18.849 19.000 -0.015 0.000 0.821 133 A HN 0.602 nan 8.150 nan 0.000 0.449 134 A N -1.228 121.641 122.820 0.081 0.000 2.346 134 A HA 0.473 4.793 4.320 -0.000 0.000 0.255 134 A C 0.476 178.122 177.584 0.102 0.000 1.113 134 A CA 0.208 52.291 52.037 0.077 0.000 0.798 134 A CB -0.125 18.926 19.000 0.085 0.000 1.073 134 A HN 0.612 nan 8.150 nan 0.000 0.502 135 Q N -2.038 117.785 119.800 0.039 0.000 0.611 135 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 135 Q C -0.170 175.796 176.000 -0.056 0.000 1.113 135 Q CA 1.851 57.651 55.803 -0.006 0.000 0.197 135 Q CB -0.530 28.253 28.738 0.074 0.000 5.589 135 Q HN 1.123 nan 8.270 nan 0.000 0.297 136 Q N -3.268 116.465 119.800 -0.112 0.000 1.992 136 Q HA 0.294 4.634 4.340 -0.000 0.000 0.207 136 Q C -2.200 173.674 176.000 -0.210 0.000 0.786 136 Q CA -0.559 55.155 55.803 -0.147 0.000 0.943 136 Q CB -0.150 28.526 28.738 -0.103 0.000 1.306 136 Q HN 0.415 nan 8.270 nan 0.000 0.376 137 P HA -0.097 nan 4.420 nan 0.000 0.206 137 P C 0.267 177.302 177.300 -0.440 0.000 1.085 137 P CA 0.907 63.767 63.100 -0.400 0.000 0.746 137 P CB 0.224 31.584 31.700 -0.565 0.000 0.586 138 Q N -0.777 118.589 119.800 -0.722 0.000 3.304 138 Q HA 0.551 4.891 4.340 -0.000 0.000 0.269 138 Q C -1.133 174.592 176.000 -0.458 0.000 1.025 138 Q CA -0.705 54.792 55.803 -0.511 0.000 0.836 138 Q CB 0.533 29.033 28.738 -0.396 0.000 1.831 138 Q HN 0.066 nan 8.270 nan 0.000 0.455 139 V N 0.972 120.831 119.914 -0.093 0.000 2.623 139 V HA 0.597 4.717 4.120 -0.000 0.000 0.304 139 V C -1.042 175.297 176.094 0.408 0.000 1.054 139 V CA -0.689 61.793 62.300 0.304 0.000 0.882 139 V CB 1.736 33.658 31.823 0.166 0.000 1.002 139 V HN 0.557 nan 8.190 nan 0.000 0.424 140 L N 3.199 124.787 121.223 0.609 0.000 2.582 140 L HA 0.646 4.986 4.340 -0.000 0.000 0.257 140 L C -1.254 175.653 176.870 0.061 0.000 0.974 140 L CA -0.325 54.688 54.840 0.288 0.000 0.851 140 L CB 2.256 44.506 42.059 0.319 0.000 1.424 140 L HN 0.810 nan 8.230 nan 0.000 0.412 141 D N 0.530 120.937 120.400 0.012 0.000 2.619 141 D HA 0.622 5.262 4.640 -0.000 0.000 0.241 141 D C -0.754 175.515 176.300 -0.052 0.000 1.087 141 D CA -0.313 53.661 54.000 -0.042 0.000 0.851 141 D CB 2.187 42.985 40.800 -0.004 0.000 1.474 141 D HN 0.359 nan 8.370 nan 0.000 0.478 142 I N 0.000 120.525 120.570 -0.075 0.000 2.984 142 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 142 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 142 I CB 0.000 37.967 38.000 -0.054 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494