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 2xg1_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 175.974 176.300 -0.543 0.000 2.045 5 D CA 0.000 53.867 54.000 -0.222 0.000 0.868 5 D CB 0.000 40.723 40.800 -0.128 0.000 0.688 6 F N 0.925 120.881 119.950 0.011 0.000 2.007 6 F HA 0.390 4.917 4.527 -0.000 0.000 0.213 6 F C 0.486 176.290 175.800 0.007 0.000 1.282 6 F CA -0.448 57.556 58.000 0.008 0.000 1.244 6 F CB 0.119 39.124 39.000 0.009 0.000 1.965 6 F HN 0.339 nan 8.300 nan 0.000 0.121 7 E N 1.027 121.390 120.200 0.271 0.000 3.898 7 E HA 0.158 4.507 4.350 -0.000 0.000 0.219 7 E C -1.208 175.450 176.600 0.097 0.000 1.207 7 E CA -0.245 56.234 56.400 0.132 0.000 1.240 7 E CB 0.001 29.761 29.700 0.101 0.000 1.239 7 E HN 0.395 nan 8.360 nan 0.000 0.422 8 E N 1.515 121.776 120.200 0.102 0.000 2.498 8 E HA -0.083 4.267 4.350 -0.000 0.000 0.252 8 E C -0.250 176.378 176.600 0.046 0.000 1.025 8 E CA 0.190 56.634 56.400 0.074 0.000 0.938 8 E CB 0.586 30.332 29.700 0.077 0.000 0.947 8 E HN 0.014 nan 8.360 nan 0.000 0.478 9 K N 6.280 126.699 120.400 0.033 0.000 2.664 9 K HA 0.122 4.442 4.320 -0.000 0.000 0.234 9 K C -0.132 176.475 176.600 0.011 0.000 0.980 9 K CA -0.901 55.398 56.287 0.020 0.000 0.996 9 K CB 0.828 33.339 32.500 0.019 0.000 1.190 9 K HN 0.686 nan 8.250 nan 0.000 0.479 10 M N 4.679 124.282 119.600 0.005 0.000 2.245 10 M HA 0.121 4.601 4.480 -0.000 0.000 0.344 10 M C 0.068 176.361 176.300 -0.012 0.000 1.170 10 M CA 0.544 55.838 55.300 -0.009 0.000 1.135 10 M CB 0.034 32.623 32.600 -0.019 0.000 1.574 10 M HN 0.634 nan 8.290 nan 0.000 0.452 11 I N 2.279 122.837 120.570 -0.021 0.000 2.494 11 I HA 0.060 4.230 4.170 -0.000 0.000 0.250 11 I C 0.691 176.796 176.117 -0.019 0.000 1.112 11 I CA 0.502 61.793 61.300 -0.015 0.000 1.438 11 I CB -0.116 37.877 38.000 -0.012 0.000 1.111 11 I HN 0.731 nan 8.210 nan 0.000 0.431 12 L N -1.197 120.003 121.223 -0.039 0.000 2.801 12 L HA 0.631 4.971 4.340 -0.000 0.000 0.264 12 L C -1.078 175.762 176.870 -0.051 0.000 1.086 12 L CA -0.821 54.000 54.840 -0.031 0.000 0.920 12 L CB 1.599 43.648 42.059 -0.017 0.000 1.529 12 L HN -0.067 nan 8.230 nan 0.000 0.399 13 I N -0.520 120.043 120.570 -0.012 0.000 3.509 13 I HA 0.783 4.953 4.170 -0.000 0.000 0.311 13 I C -0.946 175.199 176.117 0.047 0.000 1.178 13 I CA -0.907 60.404 61.300 0.018 0.000 0.963 13 I CB 2.459 40.502 38.000 0.072 0.000 1.352 13 I HN 0.873 nan 8.210 nan 0.000 0.482 14 R N 0.471 121.023 120.500 0.088 0.000 4.106 14 R HA 0.240 4.580 4.340 -0.000 0.000 0.252 14 R C -1.355 174.915 176.300 -0.050 0.000 0.977 14 R CA -0.894 55.230 56.100 0.040 0.000 1.118 14 R CB 0.688 31.018 30.300 0.049 0.000 1.237 14 R HN 0.607 nan 8.270 nan 0.000 0.587 15 R N 1.662 122.063 120.500 -0.166 0.000 3.081 15 R HA 0.062 4.402 4.340 -0.000 0.000 0.280 15 R C -0.146 176.054 176.300 -0.166 0.000 1.372 15 R CA 0.509 56.355 56.100 -0.424 0.000 1.242 15 R CB -0.029 30.026 30.300 -0.407 0.000 1.316 15 R HN 0.717 nan 8.270 nan 0.000 0.585 16 T N -0.730 113.779 114.554 -0.076 0.000 2.548 16 T HA -0.031 4.319 4.350 -0.000 0.000 0.216 16 T C 0.585 175.264 174.700 -0.034 0.000 1.165 16 T CA 0.171 62.259 62.100 -0.020 0.000 3.488 16 T CB -0.154 68.731 68.868 0.028 0.000 0.812 16 T HN 0.314 nan 8.240 nan 0.000 0.300 17 A N 3.814 126.607 122.820 -0.045 0.000 2.327 17 A HA 0.698 5.018 4.320 -0.000 0.000 0.255 17 A C 0.749 178.236 177.584 -0.162 0.000 1.099 17 A CA -0.993 50.952 52.037 -0.154 0.000 0.801 17 A CB 0.493 19.248 19.000 -0.408 0.000 1.062 17 A HN 1.019 nan 8.150 nan 0.000 0.496 18 R N -0.119 120.254 120.500 -0.211 0.000 2.836 18 R HA 0.709 5.048 4.340 -0.000 0.000 0.269 18 R C -0.951 175.242 176.300 -0.179 0.000 1.010 18 R CA -1.016 54.996 56.100 -0.146 0.000 0.930 18 R CB 0.861 31.109 30.300 -0.087 0.000 1.218 18 R HN 0.524 nan 8.270 nan 0.000 0.473 19 M N 0.789 120.315 119.600 -0.124 0.000 2.219 19 M HA 0.420 4.900 4.480 -0.000 0.000 0.280 19 M C -0.215 176.035 176.300 -0.085 0.000 1.189 19 M CA -0.163 55.069 55.300 -0.113 0.000 1.010 19 M CB 0.759 33.310 32.600 -0.083 0.000 1.422 19 M HN 0.661 nan 8.290 nan 0.000 0.504 20 Q N -0.113 119.645 119.800 -0.070 0.000 2.927 20 Q HA 0.286 4.626 4.340 -0.000 0.000 0.217 20 Q C -1.611 174.365 176.000 -0.038 0.000 1.015 20 Q CA -0.222 55.552 55.803 -0.047 0.000 1.037 20 Q CB 1.192 29.904 28.738 -0.043 0.000 2.023 20 Q HN 0.947 nan 8.270 nan 0.000 0.513 21 A N 1.037 123.841 122.820 -0.026 0.000 2.642 21 A HA 0.314 4.634 4.320 -0.000 0.000 0.228 21 A C 1.409 178.983 177.584 -0.017 0.000 1.045 21 A CA 2.282 54.307 52.037 -0.019 0.000 0.760 21 A CB -0.615 18.378 19.000 -0.012 0.000 0.958 21 A HN 1.886 nan 8.150 nan 0.000 0.505 22 G N 0.708 109.501 108.800 -0.012 0.000 2.458 22 G HA2 0.168 4.128 3.960 -0.000 0.000 0.237 22 G HA3 0.168 4.128 3.960 -0.000 0.000 0.237 22 G C 1.495 176.389 174.900 -0.010 0.000 1.113 22 G CA 1.182 46.278 45.100 -0.006 0.000 0.655 22 G HN 2.974 nan 8.290 nan 0.000 0.513 23 G N -0.918 107.866 108.800 -0.027 0.000 2.356 23 G HA2 0.641 4.601 3.960 -0.000 0.000 0.281 23 G HA3 0.641 4.601 3.960 -0.000 0.000 0.281 23 G C -1.010 173.829 174.900 -0.101 0.000 1.246 23 G CA 0.245 45.318 45.100 -0.045 0.000 0.889 23 G HN 1.247 nan 8.290 nan 0.000 0.486 24 R N -0.259 120.135 120.500 -0.176 0.000 2.494 24 R HA 0.801 5.141 4.340 -0.000 0.000 0.305 24 R C -0.741 175.293 176.300 -0.444 0.000 0.959 24 R CA -0.946 54.944 56.100 -0.350 0.000 0.864 24 R CB 2.343 32.327 30.300 -0.526 0.000 1.159 24 R HN 0.359 nan 8.270 nan 0.000 0.446 25 R N 3.160 123.473 120.500 -0.311 0.000 2.204 25 R HA 0.265 4.605 4.340 -0.000 0.000 0.341 25 R C -0.698 175.489 176.300 -0.189 0.000 1.035 25 R CA -0.293 55.719 56.100 -0.146 0.000 0.887 25 R CB 0.250 30.526 30.300 -0.040 0.000 1.114 25 R HN 0.512 nan 8.270 nan 0.000 0.473 26 F N 2.167 122.114 119.950 -0.006 0.000 2.110 26 F HA 0.438 4.965 4.527 -0.000 0.000 0.267 26 F C 1.044 176.831 175.800 -0.022 0.000 1.141 26 F CA 0.043 58.006 58.000 -0.063 0.000 1.197 26 F CB 0.256 39.178 39.000 -0.131 0.000 1.674 26 F HN 0.376 nan 8.300 nan 0.000 0.512 27 R N -1.262 119.316 120.500 0.130 0.000 3.139 27 R HA 0.352 4.692 4.340 -0.000 0.000 0.287 27 R C -2.481 173.805 176.300 -0.024 0.000 0.978 27 R CA -0.722 55.498 56.100 0.200 0.000 0.837 27 R CB 0.321 30.713 30.300 0.154 0.000 1.330 27 R HN 0.380 nan 8.270 nan 0.000 0.527 28 F N -0.522 119.501 119.950 0.121 0.000 2.603 28 F HA 0.719 5.246 4.527 -0.000 0.000 0.317 28 F C 0.585 176.450 175.800 0.107 0.000 1.066 28 F CA -0.429 57.629 58.000 0.097 0.000 0.941 28 F CB 2.561 41.595 39.000 0.055 0.000 1.291 28 F HN 0.576 nan 8.300 nan 0.000 0.472 29 G N 0.193 109.139 108.800 0.244 0.000 2.513 29 G HA2 0.684 4.644 3.960 -0.000 0.000 0.317 29 G HA3 0.684 4.644 3.960 -0.000 0.000 0.317 29 G C -1.833 172.970 174.900 -0.162 0.000 1.277 29 G CA -0.923 44.231 45.100 0.091 0.000 0.955 29 G HN 0.851 nan 8.290 nan 0.000 0.484 30 A N 2.854 125.416 122.820 -0.431 0.000 2.340 30 A HA 0.623 4.943 4.320 -0.000 0.000 0.297 30 A C -0.908 176.345 177.584 -0.552 0.000 1.195 30 A CA -0.555 51.276 52.037 -0.343 0.000 0.769 30 A CB 1.315 20.239 19.000 -0.127 0.000 1.163 30 A HN 0.714 nan 8.150 nan 0.000 0.472 31 L N 4.898 125.875 121.223 -0.410 0.000 2.264 31 L HA 0.594 4.934 4.340 -0.000 0.000 0.287 31 L C -1.133 175.673 176.870 -0.107 0.000 1.039 31 L CA -0.088 54.580 54.840 -0.288 0.000 0.829 31 L CB 0.778 42.721 42.059 -0.193 0.000 1.211 31 L HN 0.423 nan 8.230 nan 0.000 0.427 32 V N 5.676 125.562 119.914 -0.047 0.000 2.555 32 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 32 V C -0.019 176.089 176.094 0.024 0.000 1.038 32 V CA -0.716 61.584 62.300 -0.000 0.000 0.887 32 V CB 2.428 34.264 31.823 0.021 0.000 0.991 32 V HN 0.458 nan 8.190 nan 0.000 0.434 33 V N 4.504 124.427 119.914 0.016 0.000 2.581 33 V HA 0.712 4.832 4.120 -0.000 0.000 0.303 33 V C -0.484 175.613 176.094 0.006 0.000 1.041 33 V CA -0.639 61.665 62.300 0.008 0.000 0.907 33 V CB 2.053 33.877 31.823 0.003 0.000 0.994 33 V HN 0.639 nan 8.190 nan 0.000 0.442 34 V N 3.227 123.128 119.914 -0.021 0.000 2.777 34 V HA 0.988 5.108 4.120 -0.000 0.000 0.306 34 V C -0.138 175.879 176.094 -0.127 0.000 1.112 34 V CA 0.604 62.891 62.300 -0.021 0.000 0.917 34 V CB 1.672 33.513 31.823 0.029 0.000 1.018 34 V HN 1.105 nan 8.190 nan 0.000 0.426 35 G N 3.754 112.510 108.800 -0.074 0.000 2.727 35 G HA2 0.578 4.538 3.960 -0.000 0.000 0.289 35 G HA3 0.578 4.538 3.960 -0.000 0.000 0.289 35 G C -0.651 174.272 174.900 0.039 0.000 1.418 35 G CA 0.166 45.179 45.100 -0.146 0.000 0.818 35 G HN 0.859 nan 8.290 nan 0.000 0.486 36 D N -2.462 117.974 120.400 0.060 0.000 2.441 36 D HA 0.113 4.753 4.640 -0.000 0.000 0.210 36 D C 1.145 177.508 176.300 0.104 0.000 1.102 36 D CA -0.320 53.811 54.000 0.219 0.000 0.840 36 D CB 0.315 41.328 40.800 0.354 0.000 0.990 36 D HN 0.534 nan 8.370 nan 0.000 0.505 37 R N -1.061 119.468 120.500 0.048 0.000 3.954 37 R HA -0.175 4.165 4.340 -0.000 0.000 0.422 37 R C 0.697 177.013 176.300 0.026 0.000 1.091 37 R CA 1.217 57.335 56.100 0.030 0.000 1.168 37 R CB -1.697 28.624 30.300 0.035 0.000 1.752 37 R HN 0.231 nan 8.270 nan 0.000 0.547 38 Q N -1.134 118.685 119.800 0.033 0.000 2.396 38 Q HA 0.198 4.538 4.340 -0.000 0.000 0.220 38 Q C 1.504 177.510 176.000 0.010 0.000 0.900 38 Q CA 1.639 57.458 55.803 0.028 0.000 0.925 38 Q CB 1.374 30.142 28.738 0.048 0.000 1.065 38 Q HN 0.571 nan 8.270 nan 0.000 0.535 39 G N 0.561 109.360 108.800 -0.003 0.000 3.784 39 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.220 39 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.220 39 G C -0.173 174.702 174.900 -0.043 0.000 0.895 39 G CA -0.705 44.383 45.100 -0.020 0.000 0.939 39 G HN 0.046 nan 8.290 nan 0.000 0.708 40 R N 0.062 120.522 120.500 -0.066 0.000 2.562 40 R HA 0.789 5.129 4.340 -0.000 0.000 0.298 40 R C -0.521 175.650 176.300 -0.215 0.000 0.961 40 R CA -0.628 55.388 56.100 -0.139 0.000 0.881 40 R CB 2.745 32.946 30.300 -0.165 0.000 1.159 40 R HN 0.440 nan 8.270 nan 0.000 0.450 41 V N -1.427 118.358 119.914 -0.215 0.000 3.204 41 V HA 0.913 5.033 4.120 -0.000 0.000 0.298 41 V C -0.498 175.487 176.094 -0.181 0.000 1.328 41 V CA -1.058 61.117 62.300 -0.208 0.000 1.035 41 V CB 2.018 33.771 31.823 -0.116 0.000 1.095 41 V HN 0.879 nan 8.190 nan 0.000 0.442 42 G N 0.853 109.560 108.800 -0.156 0.000 2.659 42 G HA2 0.753 4.713 3.960 -0.000 0.000 0.296 42 G HA3 0.753 4.713 3.960 -0.000 0.000 0.296 42 G C -2.234 172.638 174.900 -0.046 0.000 1.369 42 G CA -0.867 44.170 45.100 -0.104 0.000 0.937 42 G HN 1.182 nan 8.290 nan 0.000 0.485 43 L N 0.924 122.134 121.223 -0.022 0.000 2.385 43 L HA 0.920 5.260 4.340 -0.000 0.000 0.273 43 L C 0.085 176.993 176.870 0.063 0.000 0.990 43 L CA -0.332 54.526 54.840 0.031 0.000 0.821 43 L CB 1.908 43.999 42.059 0.053 0.000 1.279 43 L HN 0.952 nan 8.230 nan 0.000 0.412 44 G N 2.985 111.853 108.800 0.112 0.000 2.696 44 G HA2 0.534 4.494 3.960 -0.000 0.000 0.295 44 G HA3 0.534 4.494 3.960 -0.000 0.000 0.295 44 G C -2.226 172.779 174.900 0.175 0.000 1.398 44 G CA -0.463 44.731 45.100 0.158 0.000 0.920 44 G HN 0.395 nan 8.290 nan 0.000 0.492 45 F N 1.591 121.542 119.950 0.001 0.000 2.449 45 F HA 0.705 5.232 4.527 -0.000 0.000 0.342 45 F C 0.417 176.164 175.800 -0.088 0.000 1.127 45 F CA -0.832 57.163 58.000 -0.010 0.000 0.975 45 F CB 1.948 40.953 39.000 0.009 0.000 1.146 45 F HN 0.615 nan 8.300 nan 0.000 0.444 46 G N 4.844 113.678 108.800 0.055 0.000 2.415 46 G HA2 0.570 4.530 3.960 -0.000 0.000 0.327 46 G HA3 0.570 4.530 3.960 -0.000 0.000 0.327 46 G C -1.556 173.486 174.900 0.236 0.000 1.182 46 G CA -0.845 44.379 45.100 0.205 0.000 0.924 46 G HN 0.581 nan 8.290 nan 0.000 0.470 47 K N 1.040 121.611 120.400 0.286 0.000 2.616 47 K HA 0.640 4.960 4.320 -0.000 0.000 0.241 47 K C -0.714 176.019 176.600 0.223 0.000 0.961 47 K CA -0.470 55.983 56.287 0.276 0.000 0.942 47 K CB 2.211 34.878 32.500 0.279 0.000 1.153 47 K HN 0.626 nan 8.250 nan 0.000 0.452 48 A N 2.786 125.733 122.820 0.211 0.000 2.515 48 A HA 0.558 4.878 4.320 -0.000 0.000 0.298 48 A C -2.437 175.268 177.584 0.202 0.000 1.059 48 A CA -1.699 50.441 52.037 0.173 0.000 0.698 48 A CB 1.179 20.254 19.000 0.126 0.000 1.289 48 A HN 0.357 nan 8.150 nan 0.000 0.404 49 P HA -0.093 nan 4.420 nan 0.000 0.229 49 P C 0.001 177.404 177.300 0.172 0.000 1.147 49 P CA 1.660 64.900 63.100 0.232 0.000 0.766 49 P CB 0.297 32.089 31.700 0.155 0.000 0.775 50 E N -2.647 117.551 120.200 -0.002 0.000 2.383 50 E HA 0.220 4.570 4.350 -0.000 0.000 0.275 50 E C 0.757 177.099 176.600 -0.429 0.000 0.918 50 E CA -0.681 55.532 56.400 -0.311 0.000 0.764 50 E CB 0.914 30.511 29.700 -0.172 0.000 1.252 50 E HN -0.379 nan 8.360 nan 0.000 0.449 51 V N 3.934 123.421 119.914 -0.712 0.000 2.214 51 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 51 V C -1.086 174.894 176.094 -0.189 0.000 1.047 51 V CA 2.269 64.296 62.300 -0.455 0.000 0.998 51 V CB -1.536 30.043 31.823 -0.407 0.000 0.633 51 V HN 0.739 nan 8.190 nan 0.000 0.446 52 P HA -0.212 nan 4.420 nan 0.000 0.215 52 P C 1.946 179.215 177.300 -0.051 0.000 1.163 52 P CA 1.898 64.948 63.100 -0.084 0.000 0.894 52 P CB -0.143 31.509 31.700 -0.080 0.000 0.791 53 L N -0.219 120.972 121.223 -0.054 0.000 1.978 53 L HA -0.235 4.105 4.340 -0.000 0.000 0.218 53 L C 2.919 179.806 176.870 0.028 0.000 1.075 53 L CA 2.255 57.087 54.840 -0.014 0.000 0.767 53 L CB -1.501 40.553 42.059 -0.008 0.000 0.890 53 L HN -0.024 nan 8.230 nan 0.000 0.434 54 A N -0.741 122.100 122.820 0.034 0.000 2.019 54 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 54 A C 2.304 179.926 177.584 0.062 0.000 1.164 54 A CA 1.549 53.637 52.037 0.085 0.000 0.644 54 A CB -0.725 18.337 19.000 0.103 0.000 0.805 54 A HN 0.236 nan 8.150 nan 0.000 0.449 55 V N -0.241 119.685 119.914 0.019 0.000 2.261 55 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 55 V C 2.792 178.914 176.094 0.047 0.000 1.047 55 V CA 2.191 64.499 62.300 0.013 0.000 1.015 55 V CB -0.727 31.091 31.823 -0.009 0.000 0.642 55 V HN 0.597 nan 8.190 nan 0.000 0.446 56 Q N 0.561 120.388 119.800 0.044 0.000 2.020 56 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 56 Q C 2.322 178.397 176.000 0.126 0.000 0.982 56 Q CA 1.882 57.719 55.803 0.058 0.000 0.838 56 Q CB -0.359 28.386 28.738 0.013 0.000 0.899 56 Q HN 0.634 nan 8.270 nan 0.000 0.423 57 K N 0.097 120.591 120.400 0.157 0.000 2.107 57 K HA -0.242 4.078 4.320 -0.000 0.000 0.211 57 K C 2.061 178.933 176.600 0.453 0.000 1.049 57 K CA 1.596 58.067 56.287 0.307 0.000 0.927 57 K CB -0.349 32.384 32.500 0.389 0.000 0.714 57 K HN 0.245 nan 8.250 nan 0.000 0.452 58 A N 1.350 124.357 122.820 0.313 0.000 1.849 58 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 58 A C 2.536 180.266 177.584 0.243 0.000 1.202 58 A CA 2.204 54.398 52.037 0.262 0.000 0.629 58 A CB -1.590 17.463 19.000 0.088 0.000 0.834 58 A HN 0.453 nan 8.150 nan 0.000 0.447 59 G N -1.725 107.178 108.800 0.171 0.000 2.469 59 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 59 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 59 G C 1.531 176.545 174.900 0.188 0.000 1.150 59 G CA 1.533 46.724 45.100 0.151 0.000 0.763 59 G HN 0.584 nan 8.290 nan 0.000 0.561 60 Y N 1.024 121.342 120.300 0.031 0.000 2.053 60 Y HA -0.237 4.313 4.550 -0.000 0.000 0.277 60 Y C 2.588 178.442 175.900 -0.077 0.000 1.159 60 Y CA 1.517 59.572 58.100 -0.075 0.000 1.125 60 Y CB -0.841 37.491 38.460 -0.213 0.000 0.969 60 Y HN 0.328 nan 8.280 nan 0.000 0.492 61 Y N -0.310 119.943 120.300 -0.079 0.000 2.293 61 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 61 Y C 2.670 178.519 175.900 -0.086 0.000 1.137 61 Y CA 0.999 58.994 58.100 -0.175 0.000 1.202 61 Y CB -1.151 37.279 38.460 -0.051 0.000 0.990 61 Y HN 0.217 nan 8.280 nan 0.000 0.537 62 A N 1.080 123.988 122.820 0.146 0.000 1.842 62 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 62 A C 2.267 179.860 177.584 0.014 0.000 1.206 62 A CA 2.330 54.411 52.037 0.073 0.000 0.630 62 A CB -0.872 18.174 19.000 0.078 0.000 0.839 62 A HN 0.436 nan 8.150 nan 0.000 0.447 63 R N -1.019 119.502 120.500 0.035 0.000 2.117 63 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 63 R C 2.413 178.710 176.300 -0.004 0.000 1.143 63 R CA 1.583 57.702 56.100 0.031 0.000 0.968 63 R CB -0.430 29.964 30.300 0.156 0.000 0.863 63 R HN 0.605 nan 8.270 nan 0.000 0.444 64 R N 1.112 121.591 120.500 -0.035 0.000 2.226 64 R HA -0.115 4.224 4.340 -0.000 0.000 0.246 64 R C -0.536 175.735 176.300 -0.049 0.000 1.161 64 R CA 1.345 57.405 56.100 -0.066 0.000 0.997 64 R CB 0.011 30.227 30.300 -0.140 0.000 0.870 64 R HN 0.230 nan 8.270 nan 0.000 0.465 65 N N -0.976 117.693 118.700 -0.051 0.000 2.295 65 N HA 0.264 5.004 4.740 -0.000 0.000 0.293 65 N C -0.961 174.501 175.510 -0.080 0.000 1.040 65 N CA -0.591 52.422 53.050 -0.063 0.000 0.840 65 N CB 1.826 40.269 38.487 -0.074 0.000 1.468 65 N HN -0.148 nan 8.380 nan 0.000 0.478 66 M N 0.328 119.880 119.600 -0.081 0.000 2.463 66 M HA 0.634 5.114 4.480 -0.000 0.000 0.255 66 M C -0.985 175.265 176.300 -0.083 0.000 1.010 66 M CA -0.896 54.342 55.300 -0.103 0.000 1.393 66 M CB 0.730 33.262 32.600 -0.114 0.000 1.467 66 M HN 0.256 nan 8.290 nan 0.000 0.750 67 V N 0.586 120.453 119.914 -0.079 0.000 2.966 67 V HA 0.196 4.316 4.120 -0.000 0.000 0.288 67 V C -1.156 174.911 176.094 -0.046 0.000 1.380 67 V CA -0.614 61.651 62.300 -0.058 0.000 0.966 67 V CB 1.973 33.761 31.823 -0.059 0.000 1.115 67 V HN 0.853 nan 8.190 nan 0.000 0.436 68 E N 5.094 125.275 120.200 -0.032 0.000 1.858 68 E HA 0.164 4.514 4.350 -0.000 0.000 0.278 68 E C -0.669 175.915 176.600 -0.026 0.000 1.172 68 E CA -0.191 56.195 56.400 -0.024 0.000 1.127 68 E CB 0.423 30.114 29.700 -0.014 0.000 1.084 68 E HN 0.593 nan 8.360 nan 0.000 0.455 69 V N 6.996 126.891 119.914 -0.032 0.000 2.352 69 V HA 0.103 4.223 4.120 -0.000 0.000 0.253 69 V C -1.593 174.480 176.094 -0.035 0.000 1.083 69 V CA -1.150 61.130 62.300 -0.034 0.000 0.993 69 V CB 0.433 32.234 31.823 -0.037 0.000 1.111 69 V HN 0.560 nan 8.190 nan 0.000 0.490 70 P HA 0.092 nan 4.420 nan 0.000 0.237 70 P C -0.248 177.020 177.300 -0.055 0.000 1.701 70 P CA -0.389 62.682 63.100 -0.049 0.000 0.955 70 P CB -0.146 31.516 31.700 -0.064 0.000 1.937 71 L N 0.116 121.315 121.223 -0.040 0.000 2.506 71 L HA 0.095 4.435 4.340 -0.000 0.000 0.281 71 L C 1.137 177.988 176.870 -0.032 0.000 1.228 71 L CA 1.059 55.877 54.840 -0.035 0.000 0.850 71 L CB -0.577 41.468 42.059 -0.023 0.000 1.110 71 L HN 0.184 nan 8.230 nan 0.000 0.496 72 Q N 2.729 122.510 119.800 -0.032 0.000 3.007 72 Q HA 0.331 4.671 4.340 -0.000 0.000 0.321 72 Q C -0.739 175.249 176.000 -0.019 0.000 0.784 72 Q CA -0.259 55.529 55.803 -0.026 0.000 0.990 72 Q CB 0.267 28.985 28.738 -0.034 0.000 1.493 72 Q HN 0.883 nan 8.270 nan 0.000 0.382 73 N N -0.660 118.032 118.700 -0.014 0.000 3.268 73 N HA -0.153 4.587 4.740 -0.000 0.000 0.238 73 N C 0.551 176.055 175.510 -0.010 0.000 1.085 73 N CA -0.012 53.033 53.050 -0.010 0.000 0.890 73 N CB -0.707 37.775 38.487 -0.009 0.000 1.116 73 N HN 0.643 nan 8.380 nan 0.000 0.535 74 G N -0.437 108.355 108.800 -0.012 0.000 2.241 74 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.244 74 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.244 74 G C 0.304 175.194 174.900 -0.015 0.000 0.998 74 G CA 1.328 46.422 45.100 -0.011 0.000 0.621 74 G HN 0.853 nan 8.290 nan 0.000 0.519 75 T N -0.427 114.116 114.554 -0.019 0.000 2.888 75 T HA 0.781 5.131 4.350 -0.000 0.000 0.283 75 T C 0.798 175.474 174.700 -0.041 0.000 1.013 75 T CA -0.166 61.920 62.100 -0.023 0.000 0.938 75 T CB 1.544 70.401 68.868 -0.018 0.000 1.298 75 T HN 1.149 nan 8.240 nan 0.000 0.580 76 I N -1.944 118.594 120.570 -0.053 0.000 3.023 76 I HA 0.505 4.675 4.170 -0.000 0.000 0.312 76 I C -1.889 174.146 176.117 -0.136 0.000 1.056 76 I CA -3.196 58.042 61.300 -0.104 0.000 1.033 76 I CB 1.962 39.894 38.000 -0.113 0.000 1.233 76 I HN 0.383 nan 8.210 nan 0.000 0.462 77 P HA -0.034 nan 4.420 nan 0.000 0.229 77 P C -0.562 176.632 177.300 -0.176 0.000 1.160 77 P CA 1.321 64.277 63.100 -0.240 0.000 0.777 77 P CB -0.170 31.353 31.700 -0.295 0.000 0.814 78 H N -3.065 116.006 119.070 0.003 0.000 3.043 78 H HA 0.503 5.059 4.556 -0.000 0.000 0.317 78 H C -1.118 174.212 175.328 0.005 0.000 1.321 78 H CA -1.502 54.548 56.048 0.004 0.000 1.243 78 H CB -0.301 29.463 29.762 0.004 0.000 1.924 78 H HN -0.280 nan 8.280 nan 0.000 0.527 79 E N 2.466 122.794 120.200 0.213 0.000 2.343 79 E HA 0.586 4.936 4.350 -0.000 0.000 0.269 79 E C 0.233 176.900 176.600 0.112 0.000 1.047 79 E CA -0.580 55.900 56.400 0.132 0.000 0.874 79 E CB 1.146 30.888 29.700 0.069 0.000 1.033 79 E HN 0.811 nan 8.360 nan 0.000 0.409 80 I N -3.125 117.498 120.570 0.089 0.000 3.279 80 I HA 0.652 4.822 4.170 -0.000 0.000 0.315 80 I C -1.110 175.030 176.117 0.039 0.000 1.225 80 I CA -1.307 60.021 61.300 0.047 0.000 0.947 80 I CB 2.517 40.552 38.000 0.058 0.000 1.293 80 I HN 0.364 nan 8.210 nan 0.000 0.468 81 E N 1.547 121.764 120.200 0.028 0.000 2.275 81 E HA 0.590 4.940 4.350 -0.000 0.000 0.270 81 E C -1.574 175.049 176.600 0.040 0.000 0.882 81 E CA -0.865 55.554 56.400 0.033 0.000 0.758 81 E CB 3.204 32.917 29.700 0.023 0.000 1.195 81 E HN 0.445 nan 8.360 nan 0.000 0.419 82 V N 2.949 122.897 119.914 0.058 0.000 2.383 82 V HA 0.104 4.224 4.120 -0.000 0.000 0.264 82 V C -0.438 175.724 176.094 0.113 0.000 1.001 82 V CA -0.616 61.731 62.300 0.080 0.000 0.828 82 V CB 0.822 32.697 31.823 0.086 0.000 1.069 82 V HN 0.673 nan 8.190 nan 0.000 0.451 83 E N 3.485 123.736 120.200 0.084 0.000 1.896 83 E HA 0.017 4.367 4.350 -0.000 0.000 0.276 83 E C -0.235 176.424 176.600 0.099 0.000 1.171 83 E CA -0.109 56.335 56.400 0.074 0.000 1.118 83 E CB 0.040 29.758 29.700 0.029 0.000 1.077 83 E HN 0.575 nan 8.360 nan 0.000 0.452 84 F N 2.593 122.559 119.950 0.028 0.000 2.466 84 F HA 0.331 4.858 4.527 -0.000 0.000 0.363 84 F C 1.224 177.042 175.800 0.031 0.000 1.109 84 F CA 0.630 58.654 58.000 0.040 0.000 1.161 84 F CB -0.017 39.024 39.000 0.070 0.000 1.117 84 F HN 0.494 nan 8.300 nan 0.000 0.539 85 G N 4.602 112.970 108.800 -0.719 0.000 2.574 85 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.301 85 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.301 85 G C 0.819 175.539 174.900 -0.301 0.000 1.166 85 G CA 0.569 45.276 45.100 -0.654 0.000 0.971 85 G HN 1.529 nan 8.290 nan 0.000 0.542 86 A N -0.555 122.123 122.820 -0.238 0.000 2.115 86 A HA 0.679 4.999 4.320 -0.000 0.000 0.211 86 A C 1.610 179.159 177.584 -0.058 0.000 1.169 86 A CA 1.755 53.722 52.037 -0.116 0.000 0.787 86 A CB -0.043 18.901 19.000 -0.093 0.000 0.858 86 A HN 1.337 nan 8.150 nan 0.000 0.474 87 S N -0.074 115.606 115.700 -0.033 0.000 2.632 87 S HA 0.481 4.951 4.470 -0.000 0.000 0.267 87 S C -0.099 174.534 174.600 0.055 0.000 1.276 87 S CA -0.394 57.825 58.200 0.031 0.000 0.998 87 S CB 1.178 64.426 63.200 0.080 0.000 0.953 87 S HN 0.479 nan 8.310 nan 0.000 0.547 88 K N 0.555 120.987 120.400 0.054 0.000 2.426 88 K HA 0.710 5.030 4.320 -0.000 0.000 0.251 88 K C -1.879 174.755 176.600 0.057 0.000 0.941 88 K CA -0.678 55.642 56.287 0.056 0.000 0.808 88 K CB 1.315 33.835 32.500 0.033 0.000 1.265 88 K HN 0.459 nan 8.250 nan 0.000 0.432 89 I N 3.167 123.773 120.570 0.061 0.000 2.656 89 I HA 0.399 4.568 4.170 -0.000 0.000 0.292 89 I C -1.876 174.268 176.117 0.045 0.000 1.144 89 I CA -0.587 60.744 61.300 0.052 0.000 1.038 89 I CB 2.191 40.226 38.000 0.058 0.000 1.244 89 I HN 0.389 nan 8.210 nan 0.000 0.420 90 V N 7.083 127.019 119.914 0.037 0.000 2.680 90 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 90 V C -1.011 175.104 176.094 0.034 0.000 1.052 90 V CA -0.741 61.579 62.300 0.035 0.000 0.908 90 V CB 2.011 33.851 31.823 0.028 0.000 1.001 90 V HN 0.463 nan 8.190 nan 0.000 0.431 91 L N 3.922 125.169 121.223 0.040 0.000 2.381 91 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 91 L C -0.437 176.459 176.870 0.043 0.000 0.988 91 L CA -0.347 54.516 54.840 0.039 0.000 0.824 91 L CB 1.683 43.768 42.059 0.043 0.000 1.263 91 L HN 0.694 nan 8.230 nan 0.000 0.410 92 K N 6.005 126.425 120.400 0.032 0.000 2.579 92 K HA 0.478 4.798 4.320 -0.000 0.000 0.250 92 K C -2.561 174.052 176.600 0.022 0.000 0.952 92 K CA -1.562 54.744 56.287 0.032 0.000 0.857 92 K CB 2.299 34.815 32.500 0.026 0.000 1.123 92 K HN 0.237 nan 8.250 nan 0.000 0.433 93 P HA -0.014 nan 4.420 nan 0.000 0.264 93 P C -1.120 176.185 177.300 0.007 0.000 1.183 93 P CA 0.018 63.121 63.100 0.006 0.000 0.763 93 P CB 1.170 32.870 31.700 -0.001 0.000 0.807 94 A N 2.877 125.699 122.820 0.003 0.000 2.380 94 A HA 0.714 5.034 4.320 -0.000 0.000 0.315 94 A C -0.140 177.445 177.584 0.001 0.000 1.101 94 A CA -0.732 51.307 52.037 0.004 0.000 0.771 94 A CB 1.405 20.408 19.000 0.005 0.000 1.287 94 A HN 0.595 nan 8.150 nan 0.000 0.436 95 A N 1.520 124.342 122.820 0.002 0.000 2.406 95 A HA 0.604 4.924 4.320 -0.000 0.000 0.243 95 A C -2.417 175.168 177.584 0.001 0.000 1.082 95 A CA -1.104 50.934 52.037 0.001 0.000 0.786 95 A CB -0.761 18.240 19.000 0.002 0.000 1.029 95 A HN 0.552 nan 8.150 nan 0.000 0.495 96 P HA 0.256 nan 4.420 nan 0.000 0.264 96 P C 0.849 178.150 177.300 0.001 0.000 1.183 96 P CA 2.004 65.104 63.100 0.000 0.000 0.763 96 P CB 0.537 32.237 31.700 -0.000 0.000 0.807 97 G N 1.307 110.107 108.800 0.001 0.000 2.163 97 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.213 97 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.213 97 G C 0.881 175.782 174.900 0.002 0.000 0.991 97 G CA 0.368 45.469 45.100 0.002 0.000 0.653 97 G HN 0.477 nan 8.290 nan 0.000 0.518 98 T N -0.140 114.415 114.554 0.002 0.000 2.914 98 T HA 0.520 4.870 4.350 -0.000 0.000 0.240 98 T C 1.553 176.255 174.700 0.003 0.000 1.025 98 T CA 2.056 64.158 62.100 0.003 0.000 1.198 98 T CB -0.169 68.701 68.868 0.003 0.000 0.892 98 T HN 2.161 nan 8.240 nan 0.000 0.417 99 G N 0.720 109.522 108.800 0.003 0.000 2.663 99 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.686 99 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.686 99 G C -0.368 174.534 174.900 0.004 0.000 1.288 99 G CA -0.604 44.498 45.100 0.003 0.000 0.836 99 G HN 1.068 nan 8.290 nan 0.000 0.584 100 V N -0.840 119.076 119.914 0.004 0.000 2.356 100 V HA 0.618 4.738 4.120 -0.000 0.000 0.258 100 V C 1.086 177.184 176.094 0.006 0.000 1.065 100 V CA -0.268 62.034 62.300 0.005 0.000 0.935 100 V CB 0.359 32.185 31.823 0.004 0.000 1.061 100 V HN 1.247 nan 8.190 nan 0.000 0.484 101 I N 3.476 124.050 120.570 0.006 0.000 2.276 101 I HA 0.905 5.075 4.170 -0.000 0.000 0.290 101 I C 0.191 176.313 176.117 0.009 0.000 1.109 101 I CA -0.118 61.186 61.300 0.007 0.000 1.229 101 I CB 0.308 38.312 38.000 0.007 0.000 1.452 101 I HN 0.755 nan 8.210 nan 0.000 0.497 102 A N 4.268 127.093 122.820 0.009 0.000 2.593 102 A HA 0.951 5.271 4.320 -0.000 0.000 0.304 102 A C -0.286 177.304 177.584 0.010 0.000 1.233 102 A CA -0.326 51.717 52.037 0.010 0.000 0.661 102 A CB 0.772 19.779 19.000 0.010 0.000 1.338 102 A HN 0.684 nan 8.150 nan 0.000 0.495 103 G N -2.097 106.709 108.800 0.011 0.000 2.521 103 G HA2 0.596 4.556 3.960 -0.000 0.000 0.323 103 G HA3 0.596 4.556 3.960 -0.000 0.000 0.323 103 G C 0.782 175.687 174.900 0.009 0.000 1.211 103 G CA 0.221 45.327 45.100 0.010 0.000 0.979 103 G HN 1.738 nan 8.290 nan 0.000 0.490 104 A N -0.892 121.933 122.820 0.008 0.000 2.292 104 A HA 0.236 4.556 4.320 -0.000 0.000 0.209 104 A C 1.405 178.993 177.584 0.007 0.000 1.209 104 A CA 1.521 53.562 52.037 0.007 0.000 0.746 104 A CB -0.267 18.736 19.000 0.006 0.000 0.764 104 A HN 0.561 nan 8.150 nan 0.000 0.492 105 V N -0.769 119.151 119.914 0.009 0.000 3.177 105 V HA 0.048 4.168 4.120 -0.000 0.000 0.219 105 V C -0.997 175.104 176.094 0.012 0.000 1.344 105 V CA 0.805 63.111 62.300 0.010 0.000 1.324 105 V CB -0.069 31.761 31.823 0.011 0.000 1.165 105 V HN 0.286 nan 8.190 nan 0.000 0.510 106 P HA -0.180 nan 4.420 nan 0.000 0.220 106 P C 1.415 178.721 177.300 0.010 0.000 1.148 106 P CA 1.467 64.575 63.100 0.014 0.000 0.803 106 P CB 0.223 31.933 31.700 0.017 0.000 0.782 107 R N 0.497 121.002 120.500 0.009 0.000 2.066 107 R HA 0.096 4.435 4.340 -0.000 0.000 0.224 107 R C 2.344 178.647 176.300 0.005 0.000 1.122 107 R CA 1.131 57.235 56.100 0.006 0.000 0.974 107 R CB -0.931 29.373 30.300 0.007 0.000 0.871 107 R HN -0.040 nan 8.270 nan 0.000 0.435 108 A N 0.823 123.646 122.820 0.006 0.000 2.204 108 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 108 A C 1.835 179.421 177.584 0.002 0.000 1.165 108 A CA 1.357 53.396 52.037 0.005 0.000 0.671 108 A CB -0.428 18.576 19.000 0.005 0.000 0.792 108 A HN 0.443 nan 8.150 nan 0.000 0.473 109 I N -1.648 118.923 120.570 0.001 0.000 2.900 109 I HA -0.017 4.153 4.170 -0.000 0.000 0.251 109 I C 2.046 178.157 176.117 -0.009 0.000 1.102 109 I CA 0.207 61.504 61.300 -0.005 0.000 1.457 109 I CB -0.262 37.736 38.000 -0.003 0.000 1.285 109 I HN 0.183 nan 8.210 nan 0.000 0.459 110 L N 0.820 122.040 121.223 -0.005 0.000 2.129 110 L HA -0.229 4.110 4.340 -0.000 0.000 0.212 110 L C 2.549 179.416 176.870 -0.006 0.000 1.087 110 L CA 1.295 56.132 54.840 -0.006 0.000 0.757 110 L CB -0.766 41.291 42.059 -0.002 0.000 0.896 110 L HN 0.351 nan 8.230 nan 0.000 0.434 111 E N 0.692 120.891 120.200 -0.002 0.000 2.000 111 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 111 E C 2.079 178.680 176.600 0.001 0.000 1.011 111 E CA 1.223 57.623 56.400 0.001 0.000 0.836 111 E CB -0.430 29.272 29.700 0.005 0.000 0.778 111 E HN 0.478 nan 8.360 nan 0.000 0.462 112 L N 0.496 121.719 121.223 0.000 0.000 2.721 112 L HA -0.043 4.297 4.340 -0.000 0.000 0.241 112 L C 1.780 178.640 176.870 -0.017 0.000 1.168 112 L CA 0.368 55.208 54.840 0.001 0.000 0.866 112 L CB -0.455 41.605 42.059 0.001 0.000 0.996 112 L HN 0.029 nan 8.230 nan 0.000 0.451 113 A N -0.421 122.388 122.820 -0.019 0.000 2.343 113 A HA 0.477 4.797 4.320 -0.000 0.000 0.223 113 A C 1.573 179.145 177.584 -0.019 0.000 1.214 113 A CA 0.523 52.541 52.037 -0.031 0.000 0.900 113 A CB 0.305 19.286 19.000 -0.033 0.000 0.942 113 A HN 0.432 nan 8.150 nan 0.000 0.507 114 G N -0.749 108.047 108.800 -0.008 0.000 2.164 114 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.212 114 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.212 114 G C -0.156 174.740 174.900 -0.007 0.000 1.031 114 G CA 0.010 45.108 45.100 -0.003 0.000 0.730 114 G HN 0.832 nan 8.290 nan 0.000 0.501 115 V N 0.507 120.417 119.914 -0.007 0.000 2.483 115 V HA 0.805 4.924 4.120 -0.000 0.000 0.295 115 V C 1.125 177.217 176.094 -0.004 0.000 1.035 115 V CA 0.564 62.859 62.300 -0.008 0.000 0.896 115 V CB 1.514 33.331 31.823 -0.009 0.000 0.986 115 V HN 0.786 nan 8.190 nan 0.000 0.447 116 T N -0.855 113.697 114.554 -0.004 0.000 3.280 116 T HA 0.189 4.538 4.350 -0.000 0.000 0.256 116 T C 0.095 174.795 174.700 -0.001 0.000 0.995 116 T CA -0.142 61.958 62.100 -0.001 0.000 1.144 116 T CB 0.293 69.160 68.868 -0.001 0.000 1.140 116 T HN 0.484 nan 8.240 nan 0.000 0.423 117 D N 1.763 122.162 120.400 -0.002 0.000 2.359 117 D HA 0.686 5.326 4.640 -0.000 0.000 0.230 117 D C -0.962 175.338 176.300 -0.001 0.000 1.118 117 D CA -0.125 53.875 54.000 -0.001 0.000 0.844 117 D CB 1.943 42.742 40.800 -0.001 0.000 1.059 117 D HN 0.336 nan 8.370 nan 0.000 0.493 118 I N 1.284 121.855 120.570 0.002 0.000 2.947 118 I HA 0.329 4.499 4.170 -0.000 0.000 0.301 118 I C -2.097 174.024 176.117 0.007 0.000 1.453 118 I CA -0.681 60.621 61.300 0.004 0.000 0.984 118 I CB 2.040 40.042 38.000 0.003 0.000 1.333 118 I HN 0.177 nan 8.210 nan 0.000 0.475 119 L N 4.736 125.965 121.223 0.010 0.000 2.349 119 L HA 0.775 5.115 4.340 -0.000 0.000 0.278 119 L C -0.308 176.571 176.870 0.015 0.000 0.996 119 L CA -0.409 54.438 54.840 0.012 0.000 0.825 119 L CB 1.792 43.858 42.059 0.013 0.000 1.243 119 L HN 0.736 nan 8.230 nan 0.000 0.412 120 T N -0.433 114.130 114.554 0.014 0.000 2.930 120 T HA 0.841 5.191 4.350 -0.000 0.000 0.290 120 T C -0.735 173.975 174.700 0.017 0.000 1.052 120 T CA -0.871 61.240 62.100 0.017 0.000 1.017 120 T CB 2.502 71.380 68.868 0.017 0.000 1.137 120 T HN 0.382 nan 8.240 nan 0.000 0.511 121 K N 0.979 121.390 120.400 0.019 0.000 2.610 121 K HA 0.294 4.614 4.320 -0.000 0.000 0.274 121 K C -1.573 175.040 176.600 0.021 0.000 1.049 121 K CA -0.162 56.135 56.287 0.018 0.000 0.945 121 K CB 1.362 33.871 32.500 0.016 0.000 1.313 121 K HN 0.788 nan 8.250 nan 0.000 0.463 122 E N 4.835 125.048 120.200 0.020 0.000 2.152 122 E HA 0.287 4.637 4.350 -0.000 0.000 0.285 122 E C -0.009 176.603 176.600 0.020 0.000 1.043 122 E CA -0.281 56.133 56.400 0.024 0.000 0.839 122 E CB 0.938 30.652 29.700 0.023 0.000 1.069 122 E HN 0.397 nan 8.360 nan 0.000 0.399 123 L N 1.650 122.887 121.223 0.022 0.000 2.935 123 L HA 0.509 4.849 4.340 -0.000 0.000 0.214 123 L C 1.454 178.333 176.870 0.016 0.000 1.574 123 L CA -0.544 54.306 54.840 0.016 0.000 1.628 123 L CB -0.338 41.730 42.059 0.016 0.000 2.455 123 L HN 0.790 nan 8.230 nan 0.000 0.578 124 G N 0.085 108.892 108.800 0.010 0.000 2.530 124 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.405 124 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.405 124 G C 0.245 175.147 174.900 0.005 0.000 1.363 124 G CA 0.347 45.450 45.100 0.005 0.000 0.927 124 G HN 0.665 nan 8.290 nan 0.000 0.525 125 S N -0.818 114.883 115.700 0.000 0.000 2.580 125 S HA 0.388 4.858 4.470 -0.000 0.000 0.266 125 S C 1.171 175.777 174.600 0.011 0.000 1.354 125 S CA 0.476 58.675 58.200 -0.000 0.000 1.008 125 S CB 0.375 63.569 63.200 -0.010 0.000 0.898 125 S HN 0.605 nan 8.310 nan 0.000 0.555 126 R N 1.768 122.274 120.500 0.009 0.000 2.600 126 R HA 0.229 4.569 4.340 -0.000 0.000 0.392 126 R C -0.301 176.007 176.300 0.013 0.000 1.032 126 R CA -0.394 55.714 56.100 0.014 0.000 1.139 126 R CB -0.883 29.424 30.300 0.011 0.000 1.400 126 R HN 0.542 nan 8.270 nan 0.000 0.566 127 N N 2.874 121.580 118.700 0.010 0.000 2.434 127 N HA 0.000 4.740 4.740 -0.000 0.000 0.268 127 N C -1.764 173.752 175.510 0.010 0.000 1.256 127 N CA -1.204 51.850 53.050 0.008 0.000 0.914 127 N CB 1.444 39.932 38.487 0.001 0.000 1.088 127 N HN -0.096 nan 8.380 nan 0.000 0.478 128 P HA -0.198 nan 4.420 nan 0.000 0.214 128 P C 1.537 178.828 177.300 -0.016 0.000 1.172 128 P CA 1.496 64.600 63.100 0.005 0.000 0.925 128 P CB 0.145 31.851 31.700 0.010 0.000 0.793 129 I N -1.182 119.377 120.570 -0.019 0.000 2.229 129 I HA -0.348 3.822 4.170 -0.000 0.000 0.250 129 I C 2.066 178.032 176.117 -0.252 0.000 1.096 129 I CA 1.857 63.098 61.300 -0.097 0.000 1.358 129 I CB -0.747 37.234 38.000 -0.031 0.000 1.047 129 I HN 0.110 nan 8.210 nan 0.000 0.422 130 N N 0.178 118.834 118.700 -0.075 0.000 2.368 130 N HA -0.019 4.721 4.740 -0.000 0.000 0.176 130 N C 1.791 177.386 175.510 0.141 0.000 1.021 130 N CA 0.388 53.494 53.050 0.093 0.000 0.888 130 N CB 0.328 38.898 38.487 0.139 0.000 0.995 130 N HN 0.177 nan 8.380 nan 0.000 0.437 131 I N 1.584 122.193 120.570 0.065 0.000 2.454 131 I HA -0.138 4.032 4.170 -0.000 0.000 0.254 131 I C 2.384 178.525 176.117 0.040 0.000 1.156 131 I CA 0.578 61.920 61.300 0.069 0.000 1.433 131 I CB -1.645 36.380 38.000 0.041 0.000 1.082 131 I HN 0.045 nan 8.210 nan 0.000 0.432 132 A N 1.432 124.251 122.820 -0.002 0.000 1.827 132 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 132 A C 2.288 179.904 177.584 0.053 0.000 1.212 132 A CA 1.485 53.533 52.037 0.018 0.000 0.624 132 A CB -1.515 17.484 19.000 -0.001 0.000 0.853 132 A HN 0.429 nan 8.150 nan 0.000 0.450 133 Y N -0.162 119.986 120.300 -0.253 0.000 2.365 133 Y HA -0.220 4.330 4.550 -0.000 0.000 0.287 133 Y C 2.849 178.386 175.900 -0.604 0.000 1.162 133 Y CA 0.142 57.888 58.100 -0.590 0.000 1.260 133 Y CB -0.377 37.353 38.460 -1.217 0.000 0.976 133 Y HN 0.444 nan 8.280 nan 0.000 0.548 134 A N 0.441 123.185 122.820 -0.126 0.000 1.855 134 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 134 A C 2.259 179.863 177.584 0.034 0.000 1.191 134 A CA 2.071 54.152 52.037 0.073 0.000 0.613 134 A CB -1.085 18.034 19.000 0.197 0.000 0.829 134 A HN 0.346 nan 8.150 nan 0.000 0.442 135 T N 0.038 114.606 114.554 0.024 0.000 2.812 135 T HA -0.097 4.253 4.350 -0.000 0.000 0.264 135 T C 1.994 176.692 174.700 -0.002 0.000 1.042 135 T CA 1.425 63.536 62.100 0.019 0.000 1.140 135 T CB -0.255 68.625 68.868 0.020 0.000 0.870 135 T HN 0.214 nan 8.240 nan 0.000 0.445 136 M N 1.465 121.052 119.600 -0.022 0.000 2.115 136 M HA -0.112 4.368 4.480 -0.000 0.000 0.258 136 M C 2.437 178.706 176.300 -0.052 0.000 1.071 136 M CA 1.697 56.970 55.300 -0.045 0.000 1.100 136 M CB -1.301 31.256 32.600 -0.072 0.000 1.292 136 M HN 0.201 nan 8.290 nan 0.000 0.415 137 E N 0.311 120.465 120.200 -0.076 0.000 2.331 137 E HA -0.089 4.261 4.350 -0.000 0.000 0.199 137 E C 1.675 178.275 176.600 0.000 0.000 1.008 137 E CA 1.399 57.770 56.400 -0.048 0.000 0.843 137 E CB -0.188 29.481 29.700 -0.051 0.000 0.761 137 E HN 0.416 nan 8.360 nan 0.000 0.507 138 A N 0.278 123.105 122.820 0.011 0.000 1.841 138 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 138 A C 2.230 179.837 177.584 0.039 0.000 1.195 138 A CA 1.422 53.480 52.037 0.035 0.000 0.611 138 A CB -0.737 18.287 19.000 0.038 0.000 0.835 138 A HN 0.327 nan 8.150 nan 0.000 0.443 139 L N -0.966 120.269 121.223 0.019 0.000 2.017 139 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 139 L C 2.636 179.514 176.870 0.014 0.000 1.073 139 L CA 1.631 56.479 54.840 0.014 0.000 0.745 139 L CB -0.503 41.550 42.059 -0.009 0.000 0.894 139 L HN 0.392 nan 8.230 nan 0.000 0.432 140 R N 0.427 120.926 120.500 -0.001 0.000 2.417 140 R HA -0.163 4.177 4.340 -0.000 0.000 0.220 140 R C 1.133 177.442 176.300 0.016 0.000 1.128 140 R CA 0.970 57.067 56.100 -0.005 0.000 1.048 140 R CB 0.059 30.344 30.300 -0.025 0.000 0.835 140 R HN 0.543 nan 8.270 nan 0.000 0.483 141 Q N -0.331 119.493 119.800 0.040 0.000 2.139 141 Q HA 0.195 4.534 4.340 -0.000 0.000 0.219 141 Q C -0.744 175.335 176.000 0.132 0.000 0.805 141 Q CA -0.281 55.558 55.803 0.060 0.000 1.024 141 Q CB 1.036 29.801 28.738 0.045 0.000 1.163 141 Q HN 0.210 nan 8.270 nan 0.000 0.485 142 L N 2.488 123.797 121.223 0.144 0.000 2.313 142 L HA 0.257 4.597 4.340 -0.000 0.000 0.282 142 L C -0.027 176.940 176.870 0.162 0.000 1.092 142 L CA -0.230 54.737 54.840 0.212 0.000 0.831 142 L CB 0.349 42.410 42.059 0.005 0.000 1.159 142 L HN -0.053 nan 8.230 nan 0.000 0.442 143 R N 1.590 122.345 120.500 0.425 0.000 2.474 143 R HA 0.471 4.811 4.340 -0.000 0.000 0.295 143 R C -0.067 176.280 176.300 0.079 0.000 0.980 143 R CA -0.639 55.591 56.100 0.217 0.000 0.934 143 R CB 1.503 31.935 30.300 0.219 0.000 1.101 143 R HN 0.619 nan 8.270 nan 0.000 0.469 144 T N -2.436 112.135 114.554 0.028 0.000 2.928 144 T HA 0.210 4.560 4.350 -0.000 0.000 0.284 144 T C 1.158 175.873 174.700 0.024 0.000 1.008 144 T CA -0.875 61.222 62.100 -0.006 0.000 1.057 144 T CB 1.793 70.653 68.868 -0.013 0.000 1.018 144 T HN 0.582 nan 8.240 nan 0.000 0.493 145 K N 0.926 121.337 120.400 0.017 0.000 2.228 145 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 145 K C 2.158 178.770 176.600 0.020 0.000 1.045 145 K CA 1.489 57.791 56.287 0.025 0.000 0.931 145 K CB -0.726 31.784 32.500 0.016 0.000 0.727 145 K HN 0.745 nan 8.250 nan 0.000 0.458 146 A N 1.488 124.316 122.820 0.013 0.000 1.825 146 A HA -0.188 4.132 4.320 -0.000 0.000 0.214 146 A C 1.765 179.358 177.584 0.015 0.000 1.206 146 A CA 1.805 53.848 52.037 0.011 0.000 0.609 146 A CB -0.832 18.171 19.000 0.006 0.000 0.851 146 A HN 0.366 nan 8.150 nan 0.000 0.445 147 D N -0.250 120.161 120.400 0.018 0.000 2.218 147 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 147 D C 2.015 178.330 176.300 0.026 0.000 1.007 147 D CA 1.755 55.769 54.000 0.022 0.000 0.879 147 D CB -0.303 40.516 40.800 0.031 0.000 0.918 147 D HN 0.235 nan 8.370 nan 0.000 0.449 148 V N 1.866 121.799 119.914 0.032 0.000 2.251 148 V HA -0.204 3.916 4.120 -0.000 0.000 0.233 148 V C 2.236 178.342 176.094 0.019 0.000 1.041 148 V CA 1.829 64.147 62.300 0.030 0.000 1.000 148 V CB -0.836 31.011 31.823 0.039 0.000 0.643 148 V HN 0.281 nan 8.190 nan 0.000 0.460 149 E N 1.333 121.544 120.200 0.018 0.000 2.492 149 E HA -0.287 4.063 4.350 -0.000 0.000 0.204 149 E C 2.011 178.617 176.600 0.010 0.000 1.073 149 E CA 1.195 57.603 56.400 0.013 0.000 0.887 149 E CB -0.451 29.256 29.700 0.012 0.000 0.813 149 E HN 0.585 nan 8.360 nan 0.000 0.562 150 R N 1.253 121.759 120.500 0.011 0.000 2.080 150 R HA 0.027 4.366 4.340 -0.000 0.000 0.222 150 R C 1.786 178.090 176.300 0.008 0.000 1.107 150 R CA 0.474 56.579 56.100 0.009 0.000 0.980 150 R CB 0.003 30.308 30.300 0.009 0.000 0.879 150 R HN 0.241 nan 8.270 nan 0.000 0.439 151 L N 1.255 122.483 121.223 0.009 0.000 2.682 151 L HA 0.184 4.524 4.340 -0.000 0.000 0.240 151 L C 0.788 177.661 176.870 0.006 0.000 1.178 151 L CA 0.301 55.145 54.840 0.007 0.000 0.970 151 L CB 0.052 42.115 42.059 0.008 0.000 1.179 151 L HN 0.137 nan 8.230 nan 0.000 0.435 152 R N -1.017 119.487 120.500 0.006 0.000 2.616 152 R HA 0.202 4.542 4.340 -0.000 0.000 0.427 152 R C 0.809 177.112 176.300 0.005 0.000 1.030 152 R CA -0.129 55.974 56.100 0.005 0.000 1.133 152 R CB 0.681 30.984 30.300 0.006 0.000 1.444 152 R HN 0.220 nan 8.270 nan 0.000 0.578 153 K N 0.281 120.684 120.400 0.004 0.000 2.386 153 K HA 0.159 4.479 4.320 -0.000 0.000 0.237 153 K C 1.144 177.746 176.600 0.003 0.000 1.122 153 K CA 0.382 56.672 56.287 0.004 0.000 0.838 153 K CB 0.016 32.518 32.500 0.004 0.000 1.364 153 K HN 0.071 nan 8.250 nan 0.000 0.440 154 G N 1.931 110.732 108.800 0.003 0.000 2.894 154 G HA2 0.278 4.238 3.960 -0.000 0.000 0.265 154 G HA3 0.278 4.238 3.960 -0.000 0.000 0.265 154 G C -0.135 174.767 174.900 0.002 0.000 0.735 154 G CA 1.115 46.217 45.100 0.003 0.000 2.064 154 G HN 0.436 nan 8.290 nan 0.000 0.590 155 E N 0.000 120.201 120.200 0.002 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440