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 2xfz_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 0.000 175.977 176.300 -0.538 0.000 2.045 5 D CA 0.000 53.867 54.000 -0.222 0.000 0.868 5 D CB 0.000 40.724 40.800 -0.127 0.000 0.688 6 F N 0.931 120.887 119.950 0.011 0.000 2.007 6 F HA 0.390 4.917 4.527 0.000 0.000 0.213 6 F C 0.472 176.277 175.800 0.007 0.000 1.282 6 F CA -0.450 57.555 58.000 0.008 0.000 1.244 6 F CB 0.121 39.126 39.000 0.009 0.000 1.965 6 F HN 0.336 nan 8.300 nan 0.000 0.121 7 E N 1.038 121.400 120.200 0.272 0.000 3.898 7 E HA 0.159 4.509 4.350 0.000 0.000 0.219 7 E C -1.210 175.448 176.600 0.096 0.000 1.207 7 E CA -0.248 56.232 56.400 0.132 0.000 1.240 7 E CB 0.009 29.769 29.700 0.100 0.000 1.239 7 E HN 0.394 nan 8.360 nan 0.000 0.422 8 E N 1.513 121.774 120.200 0.102 0.000 2.498 8 E HA -0.076 4.274 4.350 0.000 0.000 0.252 8 E C -0.257 176.370 176.600 0.045 0.000 1.025 8 E CA 0.177 56.620 56.400 0.073 0.000 0.938 8 E CB 0.604 30.350 29.700 0.077 0.000 0.947 8 E HN 0.012 nan 8.360 nan 0.000 0.478 9 K N 6.194 126.614 120.400 0.032 0.000 2.664 9 K HA 0.124 4.444 4.320 0.000 0.000 0.234 9 K C -0.159 176.447 176.600 0.010 0.000 0.980 9 K CA -0.898 55.400 56.287 0.020 0.000 0.996 9 K CB 0.842 33.353 32.500 0.018 0.000 1.190 9 K HN 0.686 nan 8.250 nan 0.000 0.479 10 M N 4.767 124.370 119.600 0.004 0.000 2.245 10 M HA 0.128 4.608 4.480 0.000 0.000 0.344 10 M C 0.064 176.356 176.300 -0.013 0.000 1.170 10 M CA 0.528 55.822 55.300 -0.010 0.000 1.135 10 M CB 0.043 32.632 32.600 -0.019 0.000 1.574 10 M HN 0.636 nan 8.290 nan 0.000 0.452 11 I N 2.370 122.927 120.570 -0.022 0.000 2.494 11 I HA 0.058 4.228 4.170 0.000 0.000 0.250 11 I C 0.688 176.793 176.117 -0.020 0.000 1.112 11 I CA 0.505 61.795 61.300 -0.016 0.000 1.438 11 I CB -0.129 37.863 38.000 -0.014 0.000 1.111 11 I HN 0.731 nan 8.210 nan 0.000 0.431 12 L N -1.180 120.019 121.223 -0.041 0.000 2.801 12 L HA 0.632 4.972 4.340 0.000 0.000 0.264 12 L C -1.093 175.745 176.870 -0.053 0.000 1.086 12 L CA -0.826 53.995 54.840 -0.033 0.000 0.920 12 L CB 1.618 43.666 42.059 -0.019 0.000 1.529 12 L HN -0.068 nan 8.230 nan 0.000 0.399 13 I N -0.473 120.089 120.570 -0.014 0.000 3.509 13 I HA 0.785 4.955 4.170 0.000 0.000 0.311 13 I C -0.929 175.215 176.117 0.045 0.000 1.178 13 I CA -0.906 60.405 61.300 0.018 0.000 0.963 13 I CB 2.469 40.512 38.000 0.071 0.000 1.352 13 I HN 0.872 nan 8.210 nan 0.000 0.482 14 R N 0.483 121.034 120.500 0.085 0.000 4.106 14 R HA 0.241 4.581 4.340 0.000 0.000 0.252 14 R C -1.348 174.918 176.300 -0.056 0.000 0.977 14 R CA -0.892 55.230 56.100 0.036 0.000 1.118 14 R CB 0.697 31.026 30.300 0.047 0.000 1.237 14 R HN 0.606 nan 8.270 nan 0.000 0.587 15 R N 1.680 122.077 120.500 -0.172 0.000 3.081 15 R HA 0.060 4.400 4.340 0.000 0.000 0.280 15 R C -0.132 176.068 176.300 -0.167 0.000 1.372 15 R CA 0.517 56.361 56.100 -0.428 0.000 1.242 15 R CB -0.041 30.011 30.300 -0.414 0.000 1.316 15 R HN 0.719 nan 8.270 nan 0.000 0.585 16 T N -0.744 113.765 114.554 -0.075 0.000 2.548 16 T HA -0.035 4.315 4.350 0.000 0.000 0.216 16 T C 0.595 175.277 174.700 -0.030 0.000 1.165 16 T CA 0.176 62.265 62.100 -0.018 0.000 3.488 16 T CB -0.184 68.701 68.868 0.028 0.000 0.812 16 T HN 0.315 nan 8.240 nan 0.000 0.300 17 A N 3.723 126.521 122.820 -0.038 0.000 2.327 17 A HA 0.693 5.013 4.320 0.000 0.000 0.255 17 A C 0.755 178.246 177.584 -0.156 0.000 1.099 17 A CA -0.974 50.977 52.037 -0.143 0.000 0.801 17 A CB 0.479 19.244 19.000 -0.390 0.000 1.062 17 A HN 1.020 nan 8.150 nan 0.000 0.496 18 R N -0.180 120.195 120.500 -0.207 0.000 2.836 18 R HA 0.702 5.042 4.340 0.000 0.000 0.269 18 R C -0.968 175.226 176.300 -0.178 0.000 1.010 18 R CA -1.013 55.000 56.100 -0.145 0.000 0.930 18 R CB 0.869 31.117 30.300 -0.085 0.000 1.218 18 R HN 0.524 nan 8.270 nan 0.000 0.473 19 M N 0.826 120.352 119.600 -0.124 0.000 2.245 19 M HA 0.418 4.898 4.480 0.000 0.000 0.292 19 M C -0.220 176.029 176.300 -0.085 0.000 1.176 19 M CA -0.144 55.088 55.300 -0.113 0.000 1.035 19 M CB 0.771 33.322 32.600 -0.082 0.000 1.440 19 M HN 0.664 nan 8.290 nan 0.000 0.494 20 Q N -0.087 119.671 119.800 -0.070 0.000 2.978 20 Q HA 0.283 4.623 4.340 0.000 0.000 0.207 20 Q C -1.597 174.379 176.000 -0.039 0.000 1.007 20 Q CA -0.218 55.556 55.803 -0.047 0.000 1.100 20 Q CB 1.185 29.897 28.738 -0.044 0.000 1.971 20 Q HN 0.949 nan 8.270 nan 0.000 0.536 21 A N 1.054 123.858 122.820 -0.026 0.000 2.642 21 A HA 0.306 4.627 4.320 0.000 0.000 0.228 21 A C 1.411 178.985 177.584 -0.017 0.000 1.045 21 A CA 2.295 54.321 52.037 -0.019 0.000 0.760 21 A CB -0.613 18.379 19.000 -0.013 0.000 0.958 21 A HN 1.892 nan 8.150 nan 0.000 0.505 22 G N 0.670 109.462 108.800 -0.013 0.000 2.458 22 G HA2 0.170 4.130 3.960 0.000 0.000 0.237 22 G HA3 0.170 4.130 3.960 0.000 0.000 0.237 22 G C 1.502 176.396 174.900 -0.011 0.000 1.113 22 G CA 1.185 46.281 45.100 -0.007 0.000 0.655 22 G HN 2.989 nan 8.290 nan 0.000 0.513 23 G N -0.908 107.875 108.800 -0.029 0.000 2.360 23 G HA2 0.637 4.597 3.960 0.000 0.000 0.276 23 G HA3 0.637 4.597 3.960 0.000 0.000 0.276 23 G C -0.999 173.838 174.900 -0.104 0.000 1.256 23 G CA 0.258 45.329 45.100 -0.048 0.000 0.890 23 G HN 1.254 nan 8.290 nan 0.000 0.486 24 R N -0.279 120.113 120.500 -0.181 0.000 2.494 24 R HA 0.806 5.146 4.340 0.000 0.000 0.305 24 R C -0.745 175.287 176.300 -0.446 0.000 0.959 24 R CA -0.951 54.936 56.100 -0.355 0.000 0.864 24 R CB 2.358 32.338 30.300 -0.533 0.000 1.159 24 R HN 0.365 nan 8.270 nan 0.000 0.446 25 R N 3.116 123.427 120.500 -0.315 0.000 2.215 25 R HA 0.270 4.610 4.340 0.000 0.000 0.337 25 R C -0.713 175.473 176.300 -0.190 0.000 1.010 25 R CA -0.298 55.712 56.100 -0.150 0.000 0.871 25 R CB 0.265 30.540 30.300 -0.042 0.000 1.134 25 R HN 0.514 nan 8.270 nan 0.000 0.477 26 F N 2.169 122.117 119.950 -0.004 0.000 2.110 26 F HA 0.443 4.970 4.527 0.000 0.000 0.267 26 F C 1.038 176.829 175.800 -0.016 0.000 1.141 26 F CA 0.038 58.003 58.000 -0.058 0.000 1.197 26 F CB 0.265 39.190 39.000 -0.125 0.000 1.674 26 F HN 0.374 nan 8.300 nan 0.000 0.512 27 R N -1.247 119.337 120.500 0.140 0.000 3.139 27 R HA 0.355 4.695 4.340 0.000 0.000 0.287 27 R C -2.482 173.817 176.300 -0.002 0.000 0.978 27 R CA -0.722 55.505 56.100 0.211 0.000 0.837 27 R CB 0.344 30.739 30.300 0.158 0.000 1.330 27 R HN 0.381 nan 8.270 nan 0.000 0.527 28 F N -0.512 119.510 119.950 0.120 0.000 2.603 28 F HA 0.715 5.242 4.527 0.000 0.000 0.317 28 F C 0.584 176.449 175.800 0.109 0.000 1.066 28 F CA -0.435 57.623 58.000 0.097 0.000 0.941 28 F CB 2.565 41.598 39.000 0.055 0.000 1.291 28 F HN 0.575 nan 8.300 nan 0.000 0.472 29 G N 0.228 109.175 108.800 0.246 0.000 2.461 29 G HA2 0.687 4.647 3.960 0.000 0.000 0.323 29 G HA3 0.687 4.647 3.960 0.000 0.000 0.323 29 G C -1.825 172.979 174.900 -0.160 0.000 1.229 29 G CA -0.917 44.243 45.100 0.099 0.000 0.941 29 G HN 0.851 nan 8.290 nan 0.000 0.477 30 A N 2.828 125.390 122.820 -0.430 0.000 2.332 30 A HA 0.631 4.951 4.320 0.000 0.000 0.300 30 A C -0.931 176.317 177.584 -0.560 0.000 1.153 30 A CA -0.561 51.271 52.037 -0.342 0.000 0.764 30 A CB 1.371 20.296 19.000 -0.126 0.000 1.174 30 A HN 0.719 nan 8.150 nan 0.000 0.467 31 L N 4.862 125.838 121.223 -0.411 0.000 2.277 31 L HA 0.610 4.950 4.340 0.000 0.000 0.284 31 L C -1.154 175.651 176.870 -0.110 0.000 1.028 31 L CA -0.107 54.557 54.840 -0.293 0.000 0.835 31 L CB 0.798 42.739 42.059 -0.197 0.000 1.215 31 L HN 0.429 nan 8.230 nan 0.000 0.425 32 V N 5.658 125.543 119.914 -0.048 0.000 2.604 32 V HA 0.560 4.680 4.120 0.000 0.000 0.305 32 V C -0.043 176.064 176.094 0.023 0.000 1.043 32 V CA -0.717 61.582 62.300 -0.001 0.000 0.888 32 V CB 2.452 34.288 31.823 0.020 0.000 0.995 32 V HN 0.463 nan 8.190 nan 0.000 0.429 33 V N 4.410 124.333 119.914 0.015 0.000 2.581 33 V HA 0.721 4.841 4.120 0.000 0.000 0.303 33 V C -0.496 175.601 176.094 0.005 0.000 1.041 33 V CA -0.645 61.659 62.300 0.007 0.000 0.907 33 V CB 2.057 33.881 31.823 0.002 0.000 0.994 33 V HN 0.642 nan 8.190 nan 0.000 0.442 34 V N 3.131 123.032 119.914 -0.022 0.000 2.777 34 V HA 0.992 5.112 4.120 0.000 0.000 0.306 34 V C -0.148 175.867 176.094 -0.131 0.000 1.112 34 V CA 0.618 62.904 62.300 -0.023 0.000 0.917 34 V CB 1.691 33.530 31.823 0.027 0.000 1.018 34 V HN 1.116 nan 8.190 nan 0.000 0.426 35 G N 3.761 112.513 108.800 -0.080 0.000 2.727 35 G HA2 0.574 4.534 3.960 0.000 0.000 0.289 35 G HA3 0.574 4.534 3.960 0.000 0.000 0.289 35 G C -0.676 174.243 174.900 0.030 0.000 1.418 35 G CA 0.177 45.183 45.100 -0.156 0.000 0.818 35 G HN 0.864 nan 8.290 nan 0.000 0.486 36 D N -2.442 117.989 120.400 0.053 0.000 2.441 36 D HA 0.115 4.755 4.640 0.000 0.000 0.210 36 D C 1.141 177.502 176.300 0.102 0.000 1.102 36 D CA -0.317 53.812 54.000 0.214 0.000 0.840 36 D CB 0.311 41.319 40.800 0.346 0.000 0.990 36 D HN 0.536 nan 8.370 nan 0.000 0.505 37 R N -1.040 119.488 120.500 0.047 0.000 3.954 37 R HA -0.176 4.165 4.340 0.000 0.000 0.422 37 R C 0.683 176.998 176.300 0.025 0.000 1.091 37 R CA 1.211 57.328 56.100 0.029 0.000 1.168 37 R CB -1.699 28.621 30.300 0.034 0.000 1.752 37 R HN 0.234 nan 8.270 nan 0.000 0.547 38 Q N -1.178 118.641 119.800 0.032 0.000 2.396 38 Q HA 0.199 4.539 4.340 0.000 0.000 0.220 38 Q C 1.505 177.510 176.000 0.010 0.000 0.900 38 Q CA 1.626 57.445 55.803 0.027 0.000 0.925 38 Q CB 1.399 30.166 28.738 0.048 0.000 1.065 38 Q HN 0.569 nan 8.270 nan 0.000 0.535 39 G N 0.568 109.366 108.800 -0.004 0.000 3.784 39 G HA2 -0.051 3.909 3.960 0.000 0.000 0.220 39 G HA3 -0.051 3.909 3.960 0.000 0.000 0.220 39 G C -0.169 174.705 174.900 -0.043 0.000 0.895 39 G CA -0.703 44.384 45.100 -0.020 0.000 0.939 39 G HN 0.044 nan 8.290 nan 0.000 0.708 40 R N 0.083 120.543 120.500 -0.067 0.000 2.562 40 R HA 0.785 5.125 4.340 0.000 0.000 0.298 40 R C -0.528 175.643 176.300 -0.216 0.000 0.961 40 R CA -0.626 55.390 56.100 -0.139 0.000 0.881 40 R CB 2.747 32.948 30.300 -0.164 0.000 1.159 40 R HN 0.436 nan 8.270 nan 0.000 0.450 41 V N -1.408 118.377 119.914 -0.216 0.000 3.204 41 V HA 0.917 5.037 4.120 0.000 0.000 0.298 41 V C -0.490 175.495 176.094 -0.181 0.000 1.328 41 V CA -1.053 61.122 62.300 -0.208 0.000 1.035 41 V CB 2.023 33.776 31.823 -0.117 0.000 1.095 41 V HN 0.877 nan 8.190 nan 0.000 0.442 42 G N 0.845 109.551 108.800 -0.156 0.000 2.659 42 G HA2 0.754 4.714 3.960 0.000 0.000 0.296 42 G HA3 0.754 4.714 3.960 0.000 0.000 0.296 42 G C -2.240 172.633 174.900 -0.045 0.000 1.369 42 G CA -0.866 44.172 45.100 -0.103 0.000 0.937 42 G HN 1.184 nan 8.290 nan 0.000 0.485 43 L N 0.881 122.091 121.223 -0.021 0.000 2.385 43 L HA 0.922 5.262 4.340 0.000 0.000 0.273 43 L C 0.084 176.993 176.870 0.064 0.000 0.990 43 L CA -0.333 54.527 54.840 0.032 0.000 0.821 43 L CB 1.920 44.012 42.059 0.054 0.000 1.279 43 L HN 0.960 nan 8.230 nan 0.000 0.412 44 G N 2.959 111.827 108.800 0.112 0.000 2.696 44 G HA2 0.533 4.493 3.960 0.000 0.000 0.295 44 G HA3 0.533 4.493 3.960 0.000 0.000 0.295 44 G C -2.225 172.779 174.900 0.174 0.000 1.398 44 G CA -0.462 44.733 45.100 0.158 0.000 0.920 44 G HN 0.394 nan 8.290 nan 0.000 0.492 45 F N 1.600 121.551 119.950 0.002 0.000 2.449 45 F HA 0.704 5.231 4.527 0.000 0.000 0.342 45 F C 0.425 176.169 175.800 -0.093 0.000 1.127 45 F CA -0.835 57.159 58.000 -0.011 0.000 0.975 45 F CB 1.924 40.929 39.000 0.009 0.000 1.146 45 F HN 0.614 nan 8.300 nan 0.000 0.444 46 G N 4.832 113.670 108.800 0.064 0.000 2.415 46 G HA2 0.577 4.537 3.960 0.000 0.000 0.327 46 G HA3 0.577 4.537 3.960 0.000 0.000 0.327 46 G C -1.566 173.479 174.900 0.242 0.000 1.182 46 G CA -0.846 44.378 45.100 0.208 0.000 0.924 46 G HN 0.578 nan 8.290 nan 0.000 0.470 47 K N 0.950 121.521 120.400 0.285 0.000 2.604 47 K HA 0.648 4.968 4.320 0.000 0.000 0.247 47 K C -0.727 176.006 176.600 0.222 0.000 0.956 47 K CA -0.476 55.976 56.287 0.276 0.000 0.896 47 K CB 2.248 34.914 32.500 0.276 0.000 1.131 47 K HN 0.640 nan 8.250 nan 0.000 0.440 48 A N 2.832 125.778 122.820 0.210 0.000 2.515 48 A HA 0.558 4.878 4.320 0.000 0.000 0.298 48 A C -2.459 175.245 177.584 0.200 0.000 1.059 48 A CA -1.666 50.474 52.037 0.172 0.000 0.698 48 A CB 1.184 20.259 19.000 0.126 0.000 1.289 48 A HN 0.369 nan 8.150 nan 0.000 0.404 49 P HA -0.084 nan 4.420 nan 0.000 0.229 49 P C -0.015 177.383 177.300 0.162 0.000 1.147 49 P CA 1.655 64.892 63.100 0.228 0.000 0.766 49 P CB 0.292 32.084 31.700 0.153 0.000 0.775 50 E N -2.631 117.562 120.200 -0.012 0.000 2.383 50 E HA 0.218 4.568 4.350 0.000 0.000 0.275 50 E C 0.752 177.094 176.600 -0.430 0.000 0.918 50 E CA -0.677 55.531 56.400 -0.320 0.000 0.764 50 E CB 0.909 30.503 29.700 -0.176 0.000 1.252 50 E HN -0.379 nan 8.360 nan 0.000 0.449 51 V N 4.009 123.497 119.914 -0.710 0.000 2.214 51 V HA -0.124 3.996 4.120 0.000 0.000 0.244 51 V C -1.080 174.903 176.094 -0.186 0.000 1.045 51 V CA 2.282 64.314 62.300 -0.448 0.000 0.993 51 V CB -1.538 30.044 31.823 -0.402 0.000 0.633 51 V HN 0.741 nan 8.190 nan 0.000 0.449 52 P HA -0.213 nan 4.420 nan 0.000 0.215 52 P C 1.945 179.215 177.300 -0.050 0.000 1.163 52 P CA 1.906 64.956 63.100 -0.082 0.000 0.894 52 P CB -0.140 31.513 31.700 -0.079 0.000 0.791 53 L N -0.240 120.950 121.223 -0.054 0.000 1.978 53 L HA -0.229 4.111 4.340 0.000 0.000 0.218 53 L C 2.925 179.812 176.870 0.029 0.000 1.075 53 L CA 2.232 57.064 54.840 -0.013 0.000 0.767 53 L CB -1.474 40.580 42.059 -0.009 0.000 0.890 53 L HN -0.025 nan 8.230 nan 0.000 0.434 54 A N -0.721 122.119 122.820 0.033 0.000 2.019 54 A HA -0.108 4.212 4.320 0.000 0.000 0.219 54 A C 2.306 179.928 177.584 0.063 0.000 1.164 54 A CA 1.534 53.621 52.037 0.084 0.000 0.644 54 A CB -0.727 18.335 19.000 0.102 0.000 0.805 54 A HN 0.232 nan 8.150 nan 0.000 0.449 55 V N -0.205 119.721 119.914 0.020 0.000 2.255 55 V HA -0.283 3.837 4.120 0.000 0.000 0.247 55 V C 2.792 178.915 176.094 0.048 0.000 1.051 55 V CA 2.208 64.516 62.300 0.014 0.000 1.018 55 V CB -0.744 31.074 31.823 -0.008 0.000 0.641 55 V HN 0.598 nan 8.190 nan 0.000 0.445 56 Q N 0.560 120.387 119.800 0.046 0.000 2.020 56 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 56 Q C 2.324 178.400 176.000 0.128 0.000 0.982 56 Q CA 1.892 57.730 55.803 0.059 0.000 0.838 56 Q CB -0.363 28.383 28.738 0.014 0.000 0.899 56 Q HN 0.638 nan 8.270 nan 0.000 0.423 57 K N 0.098 120.594 120.400 0.160 0.000 2.107 57 K HA -0.242 4.078 4.320 0.000 0.000 0.211 57 K C 2.061 178.936 176.600 0.459 0.000 1.049 57 K CA 1.592 58.066 56.287 0.312 0.000 0.927 57 K CB -0.351 32.386 32.500 0.394 0.000 0.714 57 K HN 0.245 nan 8.250 nan 0.000 0.452 58 A N 1.362 124.372 122.820 0.316 0.000 1.841 58 A HA -0.160 4.160 4.320 0.000 0.000 0.216 58 A C 2.538 180.269 177.584 0.245 0.000 1.199 58 A CA 2.197 54.392 52.037 0.264 0.000 0.621 58 A CB -1.587 17.467 19.000 0.090 0.000 0.835 58 A HN 0.452 nan 8.150 nan 0.000 0.445 59 G N -1.709 107.194 108.800 0.173 0.000 2.469 59 G HA2 -0.347 3.613 3.960 0.000 0.000 0.219 59 G HA3 -0.347 3.613 3.960 0.000 0.000 0.219 59 G C 1.532 176.545 174.900 0.188 0.000 1.150 59 G CA 1.537 46.728 45.100 0.152 0.000 0.763 59 G HN 0.582 nan 8.290 nan 0.000 0.561 60 Y N 1.018 121.336 120.300 0.031 0.000 2.053 60 Y HA -0.237 4.313 4.550 0.000 0.000 0.277 60 Y C 2.596 178.450 175.900 -0.077 0.000 1.159 60 Y CA 1.522 59.576 58.100 -0.076 0.000 1.125 60 Y CB -0.851 37.481 38.460 -0.214 0.000 0.969 60 Y HN 0.328 nan 8.280 nan 0.000 0.492 61 Y N -0.308 119.946 120.300 -0.077 0.000 2.293 61 Y HA -0.057 4.494 4.550 0.000 0.000 0.291 61 Y C 2.670 178.518 175.900 -0.087 0.000 1.137 61 Y CA 1.012 59.007 58.100 -0.175 0.000 1.202 61 Y CB -1.143 37.287 38.460 -0.051 0.000 0.990 61 Y HN 0.218 nan 8.280 nan 0.000 0.537 62 A N 1.068 123.975 122.820 0.146 0.000 1.842 62 A HA -0.288 4.032 4.320 0.000 0.000 0.217 62 A C 2.266 179.859 177.584 0.015 0.000 1.206 62 A CA 2.325 54.406 52.037 0.074 0.000 0.630 62 A CB -0.864 18.183 19.000 0.078 0.000 0.839 62 A HN 0.436 nan 8.150 nan 0.000 0.447 63 R N -1.020 119.501 120.500 0.036 0.000 2.117 63 R HA -0.189 4.151 4.340 0.000 0.000 0.243 63 R C 2.412 178.710 176.300 -0.002 0.000 1.143 63 R CA 1.566 57.686 56.100 0.033 0.000 0.968 63 R CB -0.424 29.970 30.300 0.157 0.000 0.863 63 R HN 0.605 nan 8.270 nan 0.000 0.444 64 R N 1.110 121.589 120.500 -0.035 0.000 2.226 64 R HA -0.114 4.226 4.340 0.000 0.000 0.246 64 R C -0.532 175.739 176.300 -0.049 0.000 1.161 64 R CA 1.343 57.403 56.100 -0.066 0.000 0.997 64 R CB 0.015 30.230 30.300 -0.142 0.000 0.870 64 R HN 0.226 nan 8.270 nan 0.000 0.465 65 N N -0.941 117.729 118.700 -0.050 0.000 2.295 65 N HA 0.262 5.002 4.740 0.000 0.000 0.293 65 N C -0.956 174.506 175.510 -0.079 0.000 1.040 65 N CA -0.584 52.429 53.050 -0.062 0.000 0.840 65 N CB 1.822 40.266 38.487 -0.073 0.000 1.468 65 N HN -0.146 nan 8.380 nan 0.000 0.478 66 M N 0.335 119.887 119.600 -0.080 0.000 2.555 66 M HA 0.635 5.115 4.480 0.000 0.000 0.265 66 M C -0.962 175.288 176.300 -0.083 0.000 1.020 66 M CA -0.910 54.329 55.300 -0.102 0.000 1.162 66 M CB 0.719 33.252 32.600 -0.112 0.000 1.557 66 M HN 0.254 nan 8.290 nan 0.000 0.643 67 V N 0.558 120.425 119.914 -0.078 0.000 2.966 67 V HA 0.197 4.317 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 -0.618 61.648 62.300 -0.058 0.000 0.966 67 V CB 1.986 33.773 31.823 -0.059 0.000 1.115 67 V HN 0.854 nan 8.190 nan 0.000 0.436 68 E N 5.078 125.259 120.200 -0.032 0.000 1.858 68 E HA 0.168 4.518 4.350 0.000 0.000 0.278 68 E C -0.699 175.886 176.600 -0.025 0.000 1.172 68 E CA -0.189 56.197 56.400 -0.023 0.000 1.127 68 E CB 0.431 30.122 29.700 -0.014 0.000 1.084 68 E HN 0.587 nan 8.360 nan 0.000 0.455 69 V N 7.034 126.929 119.914 -0.031 0.000 2.352 69 V HA 0.108 4.229 4.120 0.000 0.000 0.253 69 V C -1.595 174.478 176.094 -0.035 0.000 1.083 69 V CA -1.172 61.108 62.300 -0.034 0.000 0.993 69 V CB 0.485 32.285 31.823 -0.037 0.000 1.111 69 V HN 0.563 nan 8.190 nan 0.000 0.490 70 P HA 0.095 nan 4.420 nan 0.000 0.237 70 P C -0.240 177.028 177.300 -0.055 0.000 1.701 70 P CA -0.398 62.673 63.100 -0.049 0.000 0.955 70 P CB -0.151 31.511 31.700 -0.064 0.000 1.937 71 L N 0.041 121.240 121.223 -0.040 0.000 2.506 71 L HA 0.089 4.429 4.340 0.000 0.000 0.281 71 L C 1.124 177.975 176.870 -0.032 0.000 1.228 71 L CA 1.072 55.891 54.840 -0.036 0.000 0.850 71 L CB -0.605 41.440 42.059 -0.024 0.000 1.110 71 L HN 0.183 nan 8.230 nan 0.000 0.496 72 Q N 2.666 122.447 119.800 -0.032 0.000 3.449 72 Q HA 0.330 4.670 4.340 0.000 0.000 0.272 72 Q C -0.735 175.253 176.000 -0.019 0.000 0.787 72 Q CA -0.260 55.527 55.803 -0.026 0.000 0.904 72 Q CB 0.266 28.984 28.738 -0.033 0.000 1.536 72 Q HN 0.883 nan 8.270 nan 0.000 0.387 73 N N -0.646 118.045 118.700 -0.014 0.000 3.189 73 N HA -0.155 4.585 4.740 0.000 0.000 0.231 73 N C 0.555 176.059 175.510 -0.010 0.000 1.035 73 N CA -0.002 53.042 53.050 -0.010 0.000 0.946 73 N CB -0.705 37.776 38.487 -0.009 0.000 1.092 73 N HN 0.649 nan 8.380 nan 0.000 0.532 74 G N -0.457 108.336 108.800 -0.012 0.000 2.241 74 G HA2 -0.368 3.592 3.960 0.000 0.000 0.244 74 G HA3 -0.368 3.592 3.960 0.000 0.000 0.244 74 G C 0.295 175.186 174.900 -0.015 0.000 0.998 74 G CA 1.297 46.390 45.100 -0.011 0.000 0.621 74 G HN 0.854 nan 8.290 nan 0.000 0.519 75 T N -0.417 114.126 114.554 -0.019 0.000 2.880 75 T HA 0.782 5.132 4.350 0.000 0.000 0.279 75 T C 0.789 175.464 174.700 -0.041 0.000 0.990 75 T CA -0.173 61.913 62.100 -0.023 0.000 0.938 75 T CB 1.563 70.420 68.868 -0.018 0.000 1.206 75 T HN 1.148 nan 8.240 nan 0.000 0.573 76 I N -1.910 118.627 120.570 -0.054 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 -0.137 0.000 1.056 76 I CA -3.200 58.037 61.300 -0.105 0.000 1.033 76 I CB 1.961 39.893 38.000 -0.115 0.000 1.233 76 I HN 0.383 nan 8.210 nan 0.000 0.462 77 P HA -0.032 nan 4.420 nan 0.000 0.233 77 P C -0.573 176.622 177.300 -0.175 0.000 1.167 77 P CA 1.301 64.257 63.100 -0.238 0.000 0.770 77 P CB -0.182 31.343 31.700 -0.291 0.000 0.837 78 H N -3.080 115.991 119.070 0.003 0.000 3.005 78 H HA 0.501 5.057 4.556 0.000 0.000 0.311 78 H C -1.120 174.211 175.328 0.005 0.000 1.366 78 H CA -1.494 54.556 56.048 0.004 0.000 1.210 78 H CB -0.308 29.456 29.762 0.004 0.000 1.894 78 H HN -0.281 nan 8.280 nan 0.000 0.520 79 E N 2.462 122.790 120.200 0.213 0.000 2.343 79 E HA 0.588 4.938 4.350 0.000 0.000 0.269 79 E C 0.232 176.900 176.600 0.114 0.000 1.047 79 E CA -0.581 55.899 56.400 0.133 0.000 0.874 79 E CB 1.153 30.895 29.700 0.070 0.000 1.033 79 E HN 0.810 nan 8.360 nan 0.000 0.409 80 I N -3.127 117.497 120.570 0.090 0.000 3.279 80 I HA 0.653 4.824 4.170 0.000 0.000 0.315 80 I C -1.112 175.028 176.117 0.039 0.000 1.225 80 I CA -1.302 60.026 61.300 0.048 0.000 0.947 80 I CB 2.523 40.559 38.000 0.060 0.000 1.293 80 I HN 0.365 nan 8.210 nan 0.000 0.468 81 E N 1.570 121.787 120.200 0.028 0.000 2.275 81 E HA 0.592 4.942 4.350 0.000 0.000 0.270 81 E C -1.588 175.036 176.600 0.040 0.000 0.882 81 E CA -0.865 55.555 56.400 0.033 0.000 0.758 81 E CB 3.212 32.926 29.700 0.023 0.000 1.195 81 E HN 0.444 nan 8.360 nan 0.000 0.419 82 V N 2.948 122.897 119.914 0.058 0.000 2.383 82 V HA 0.108 4.228 4.120 0.000 0.000 0.264 82 V C -0.467 175.694 176.094 0.112 0.000 1.001 82 V CA -0.626 61.722 62.300 0.080 0.000 0.828 82 V CB 0.880 32.755 31.823 0.086 0.000 1.069 82 V HN 0.671 nan 8.190 nan 0.000 0.451 83 E N 3.621 123.872 120.200 0.085 0.000 1.896 83 E HA 0.036 4.386 4.350 0.000 0.000 0.276 83 E C -0.267 176.391 176.600 0.098 0.000 1.171 83 E CA -0.132 56.313 56.400 0.074 0.000 1.118 83 E CB 0.077 29.795 29.700 0.029 0.000 1.077 83 E HN 0.574 nan 8.360 nan 0.000 0.452 84 F N 2.666 122.632 119.950 0.028 0.000 2.438 84 F HA 0.336 4.863 4.527 0.000 0.000 0.360 84 F C 1.215 177.034 175.800 0.032 0.000 1.118 84 F CA 0.608 58.632 58.000 0.041 0.000 1.164 84 F CB -0.025 39.017 39.000 0.070 0.000 1.131 84 F HN 0.501 nan 8.300 nan 0.000 0.527 85 G N 4.602 112.972 108.800 -0.716 0.000 2.574 85 G HA2 -0.334 3.626 3.960 0.000 0.000 0.301 85 G HA3 -0.334 3.626 3.960 0.000 0.000 0.301 85 G C 0.820 175.542 174.900 -0.297 0.000 1.166 85 G CA 0.560 45.272 45.100 -0.648 0.000 0.971 85 G HN 1.527 nan 8.290 nan 0.000 0.542 86 A N -0.544 122.135 122.820 -0.235 0.000 2.115 86 A HA 0.684 5.004 4.320 0.000 0.000 0.211 86 A C 1.600 179.150 177.584 -0.057 0.000 1.169 86 A CA 1.754 53.723 52.037 -0.114 0.000 0.787 86 A CB -0.025 18.919 19.000 -0.093 0.000 0.858 86 A HN 1.324 nan 8.150 nan 0.000 0.474 87 S N -0.112 115.569 115.700 -0.031 0.000 2.632 87 S HA 0.491 4.961 4.470 0.000 0.000 0.267 87 S C -0.105 174.529 174.600 0.056 0.000 1.276 87 S CA -0.412 57.808 58.200 0.032 0.000 0.998 87 S CB 1.191 64.440 63.200 0.081 0.000 0.953 87 S HN 0.477 nan 8.310 nan 0.000 0.547 88 K N 0.526 120.959 120.400 0.055 0.000 2.469 88 K HA 0.708 5.028 4.320 0.000 0.000 0.254 88 K C -1.910 174.725 176.600 0.057 0.000 0.939 88 K CA -0.670 55.651 56.287 0.057 0.000 0.812 88 K CB 1.334 33.854 32.500 0.034 0.000 1.301 88 K HN 0.459 nan 8.250 nan 0.000 0.433 89 I N 3.178 123.784 120.570 0.061 0.000 2.656 89 I HA 0.398 4.568 4.170 0.000 0.000 0.292 89 I C -1.875 174.269 176.117 0.045 0.000 1.144 89 I CA -0.583 60.748 61.300 0.052 0.000 1.038 89 I CB 2.198 40.233 38.000 0.058 0.000 1.244 89 I HN 0.388 nan 8.210 nan 0.000 0.420 90 V N 7.096 127.032 119.914 0.036 0.000 2.680 90 V HA 0.623 4.743 4.120 0.000 0.000 0.309 90 V C -1.003 175.111 176.094 0.034 0.000 1.052 90 V CA -0.739 61.581 62.300 0.034 0.000 0.908 90 V CB 1.986 33.825 31.823 0.028 0.000 1.001 90 V HN 0.462 nan 8.190 nan 0.000 0.431 91 L N 3.938 125.185 121.223 0.040 0.000 2.381 91 L HA 0.612 4.952 4.340 0.000 0.000 0.274 91 L C -0.434 176.461 176.870 0.043 0.000 0.988 91 L CA -0.351 54.512 54.840 0.038 0.000 0.824 91 L CB 1.691 43.776 42.059 0.043 0.000 1.263 91 L HN 0.695 nan 8.230 nan 0.000 0.410 92 K N 5.984 126.403 120.400 0.032 0.000 2.579 92 K HA 0.481 4.801 4.320 0.000 0.000 0.250 92 K C -2.564 174.049 176.600 0.022 0.000 0.952 92 K CA -1.569 54.738 56.287 0.032 0.000 0.857 92 K CB 2.309 34.825 32.500 0.026 0.000 1.123 92 K HN 0.237 nan 8.250 nan 0.000 0.433 93 P HA -0.012 nan 4.420 nan 0.000 0.265 93 P C -1.122 176.182 177.300 0.007 0.000 1.193 93 P CA 0.015 63.119 63.100 0.006 0.000 0.765 93 P CB 1.178 32.877 31.700 -0.001 0.000 0.823 94 A N 2.860 125.682 122.820 0.003 0.000 2.384 94 A HA 0.717 5.037 4.320 0.000 0.000 0.312 94 A C -0.159 177.426 177.584 0.001 0.000 1.113 94 A CA -0.733 51.307 52.037 0.004 0.000 0.779 94 A CB 1.405 20.408 19.000 0.005 0.000 1.307 94 A HN 0.592 nan 8.150 nan 0.000 0.436 95 A N 1.446 124.267 122.820 0.002 0.000 2.366 95 A HA 0.609 4.929 4.320 0.000 0.000 0.249 95 A C -2.422 175.163 177.584 0.001 0.000 1.084 95 A CA -1.130 50.907 52.037 0.001 0.000 0.794 95 A CB -0.759 18.242 19.000 0.002 0.000 1.034 95 A HN 0.551 nan 8.150 nan 0.000 0.491 96 P HA 0.252 nan 4.420 nan 0.000 0.264 96 P C 0.852 178.153 177.300 0.001 0.000 1.183 96 P CA 2.011 65.111 63.100 0.000 0.000 0.763 96 P CB 0.529 32.229 31.700 -0.000 0.000 0.807 97 G N 1.318 110.119 108.800 0.001 0.000 2.168 97 G HA2 -0.215 3.745 3.960 0.000 0.000 0.197 97 G HA3 -0.215 3.745 3.960 0.000 0.000 0.197 97 G C 0.888 175.789 174.900 0.002 0.000 0.997 97 G CA 0.369 45.470 45.100 0.002 0.000 0.658 97 G HN 0.477 nan 8.290 nan 0.000 0.513 98 T N -0.127 114.428 114.554 0.002 0.000 2.914 98 T HA 0.517 4.867 4.350 0.000 0.000 0.240 98 T C 1.555 176.257 174.700 0.003 0.000 1.025 98 T CA 2.058 64.160 62.100 0.003 0.000 1.198 98 T CB -0.163 68.706 68.868 0.003 0.000 0.892 98 T HN 2.160 nan 8.240 nan 0.000 0.417 99 G N 0.749 109.550 108.800 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 -0.378 174.524 174.900 0.003 0.000 1.288 99 G CA -0.610 44.492 45.100 0.003 0.000 0.836 99 G HN 1.059 nan 8.290 nan 0.000 0.584 100 V N -0.866 119.050 119.914 0.004 0.000 2.372 100 V HA 0.627 4.747 4.120 0.000 0.000 0.261 100 V C 1.076 177.173 176.094 0.005 0.000 1.055 100 V CA -0.292 62.011 62.300 0.004 0.000 0.930 100 V CB 0.428 32.253 31.823 0.004 0.000 1.031 100 V HN 1.251 nan 8.190 nan 0.000 0.479 101 I N 3.466 124.040 120.570 0.006 0.000 2.310 101 I HA 0.914 5.084 4.170 0.000 0.000 0.287 101 I C 0.169 176.291 176.117 0.008 0.000 1.073 101 I CA -0.145 61.160 61.300 0.007 0.000 1.216 101 I CB 0.373 38.378 38.000 0.007 0.000 1.415 101 I HN 0.774 nan 8.210 nan 0.000 0.480 102 A N 4.253 127.078 122.820 0.008 0.000 2.593 102 A HA 0.938 5.258 4.320 0.000 0.000 0.304 102 A C -0.317 177.272 177.584 0.009 0.000 1.233 102 A CA -0.321 51.722 52.037 0.010 0.000 0.661 102 A CB 0.759 19.765 19.000 0.010 0.000 1.338 102 A HN 0.700 nan 8.150 nan 0.000 0.495 103 G N -2.002 106.805 108.800 0.010 0.000 2.521 103 G HA2 0.600 4.560 3.960 0.000 0.000 0.323 103 G HA3 0.600 4.560 3.960 0.000 0.000 0.323 103 G C 0.798 175.703 174.900 0.009 0.000 1.211 103 G CA 0.218 45.324 45.100 0.010 0.000 0.979 103 G HN 1.772 nan 8.290 nan 0.000 0.490 104 A N -0.863 121.962 122.820 0.008 0.000 2.292 104 A HA 0.243 4.563 4.320 0.000 0.000 0.205 104 A C 1.377 178.965 177.584 0.006 0.000 1.243 104 A CA 1.482 53.523 52.037 0.006 0.000 0.783 104 A CB -0.282 18.722 19.000 0.006 0.000 0.760 104 A HN 0.559 nan 8.150 nan 0.000 0.498 105 V N -0.784 119.134 119.914 0.008 0.000 3.177 105 V HA 0.049 4.169 4.120 0.000 0.000 0.219 105 V C -1.034 175.066 176.094 0.011 0.000 1.344 105 V CA 0.794 63.099 62.300 0.009 0.000 1.324 105 V CB -0.089 31.740 31.823 0.010 0.000 1.165 105 V HN 0.280 nan 8.190 nan 0.000 0.510 106 P HA -0.184 nan 4.420 nan 0.000 0.220 106 P C 1.398 178.704 177.300 0.009 0.000 1.148 106 P CA 1.485 64.593 63.100 0.013 0.000 0.803 106 P CB 0.219 31.929 31.700 0.016 0.000 0.782 107 R N 0.485 120.990 120.500 0.008 0.000 2.057 107 R HA 0.098 4.438 4.340 0.000 0.000 0.224 107 R C 2.354 178.656 176.300 0.004 0.000 1.136 107 R CA 1.128 57.231 56.100 0.006 0.000 0.968 107 R CB -0.946 29.358 30.300 0.006 0.000 0.863 107 R HN -0.040 nan 8.270 nan 0.000 0.433 108 A N 0.848 123.671 122.820 0.005 0.000 2.204 108 A HA -0.156 4.164 4.320 0.000 0.000 0.220 108 A C 1.846 179.431 177.584 0.001 0.000 1.165 108 A CA 1.396 53.435 52.037 0.004 0.000 0.671 108 A CB -0.445 18.557 19.000 0.004 0.000 0.792 108 A HN 0.446 nan 8.150 nan 0.000 0.473 109 I N -1.634 118.936 120.570 0.000 0.000 2.962 109 I HA -0.020 4.150 4.170 0.000 0.000 0.246 109 I C 2.053 178.164 176.117 -0.010 0.000 1.091 109 I CA 0.216 61.513 61.300 -0.006 0.000 1.469 109 I CB -0.267 37.730 38.000 -0.004 0.000 1.324 109 I HN 0.185 nan 8.210 nan 0.000 0.461 110 L N 0.820 122.040 121.223 -0.006 0.000 2.129 110 L HA -0.231 4.109 4.340 0.000 0.000 0.212 110 L C 2.548 179.415 176.870 -0.006 0.000 1.087 110 L CA 1.294 56.130 54.840 -0.007 0.000 0.757 110 L CB -0.767 41.291 42.059 -0.002 0.000 0.896 110 L HN 0.354 nan 8.230 nan 0.000 0.434 111 E N 0.680 120.879 120.200 -0.002 0.000 2.000 111 E HA -0.182 4.168 4.350 0.000 0.000 0.199 111 E C 2.084 178.684 176.600 0.000 0.000 1.011 111 E CA 1.218 57.618 56.400 0.001 0.000 0.836 111 E CB -0.418 29.284 29.700 0.004 0.000 0.778 111 E HN 0.481 nan 8.360 nan 0.000 0.462 112 L N 0.500 121.722 121.223 -0.001 0.000 2.721 112 L HA -0.040 4.300 4.340 0.000 0.000 0.241 112 L C 1.788 178.647 176.870 -0.018 0.000 1.168 112 L CA 0.361 55.200 54.840 -0.000 0.000 0.866 112 L CB -0.450 41.608 42.059 -0.001 0.000 0.996 112 L HN 0.026 nan 8.230 nan 0.000 0.451 113 A N -0.394 122.414 122.820 -0.020 0.000 2.343 113 A HA 0.475 4.795 4.320 0.000 0.000 0.223 113 A C 1.574 179.146 177.584 -0.020 0.000 1.214 113 A CA 0.519 52.536 52.037 -0.032 0.000 0.900 113 A CB 0.280 19.260 19.000 -0.034 0.000 0.942 113 A HN 0.435 nan 8.150 nan 0.000 0.507 114 G N -0.751 108.044 108.800 -0.008 0.000 2.164 114 G HA2 -0.105 3.855 3.960 0.000 0.000 0.212 114 G HA3 -0.105 3.855 3.960 0.000 0.000 0.212 114 G C -0.158 174.738 174.900 -0.008 0.000 1.031 114 G CA 0.017 45.115 45.100 -0.004 0.000 0.730 114 G HN 0.832 nan 8.290 nan 0.000 0.501 115 V N 0.482 120.392 119.914 -0.008 0.000 2.483 115 V HA 0.805 4.925 4.120 0.000 0.000 0.295 115 V C 1.122 177.214 176.094 -0.004 0.000 1.035 115 V CA 0.554 62.849 62.300 -0.008 0.000 0.896 115 V CB 1.523 33.340 31.823 -0.009 0.000 0.986 115 V HN 0.785 nan 8.190 nan 0.000 0.447 116 T N -0.860 113.692 114.554 -0.004 0.000 3.280 116 T HA 0.189 4.539 4.350 0.000 0.000 0.256 116 T C 0.100 174.799 174.700 -0.001 0.000 0.995 116 T CA -0.139 61.961 62.100 -0.001 0.000 1.144 116 T CB 0.295 69.162 68.868 -0.001 0.000 1.140 116 T HN 0.484 nan 8.240 nan 0.000 0.423 117 D N 1.768 122.166 120.400 -0.002 0.000 2.359 117 D HA 0.683 5.323 4.640 0.000 0.000 0.230 117 D C -0.974 175.325 176.300 -0.001 0.000 1.118 117 D CA -0.127 53.873 54.000 -0.001 0.000 0.844 117 D CB 1.933 42.732 40.800 -0.001 0.000 1.059 117 D HN 0.328 nan 8.370 nan 0.000 0.493 118 I N 1.313 121.884 120.570 0.002 0.000 2.984 118 I HA 0.331 4.501 4.170 0.000 0.000 0.303 118 I C -2.091 174.030 176.117 0.007 0.000 1.381 118 I CA -0.689 60.613 61.300 0.004 0.000 0.988 118 I CB 2.049 40.051 38.000 0.003 0.000 1.307 118 I HN 0.176 nan 8.210 nan 0.000 0.460 119 L N 4.721 125.950 121.223 0.010 0.000 2.349 119 L HA 0.778 5.118 4.340 0.000 0.000 0.278 119 L C -0.315 176.564 176.870 0.015 0.000 0.996 119 L CA -0.415 54.432 54.840 0.012 0.000 0.825 119 L CB 1.804 43.871 42.059 0.013 0.000 1.243 119 L HN 0.737 nan 8.230 nan 0.000 0.412 120 T N -0.431 114.131 114.554 0.014 0.000 2.930 120 T HA 0.838 5.188 4.350 0.000 0.000 0.290 120 T C -0.740 173.970 174.700 0.017 0.000 1.052 120 T CA -0.872 61.239 62.100 0.017 0.000 1.017 120 T CB 2.504 71.381 68.868 0.016 0.000 1.137 120 T HN 0.383 nan 8.240 nan 0.000 0.511 121 K N 1.011 121.423 120.400 0.019 0.000 2.635 121 K HA 0.295 4.615 4.320 0.000 0.000 0.266 121 K C -1.556 175.056 176.600 0.021 0.000 1.033 121 K CA -0.169 56.129 56.287 0.018 0.000 0.919 121 K CB 1.379 33.889 32.500 0.016 0.000 1.289 121 K HN 0.788 nan 8.250 nan 0.000 0.463 122 E N 4.879 125.091 120.200 0.020 0.000 2.152 122 E HA 0.277 4.627 4.350 0.000 0.000 0.285 122 E C 0.006 176.618 176.600 0.020 0.000 1.043 122 E CA -0.263 56.151 56.400 0.024 0.000 0.839 122 E CB 0.911 30.625 29.700 0.023 0.000 1.069 122 E HN 0.399 nan 8.360 nan 0.000 0.399 123 L N 1.671 122.907 121.223 0.022 0.000 2.884 123 L HA 0.497 4.838 4.340 0.000 0.000 0.199 123 L C 1.475 178.355 176.870 0.016 0.000 1.828 123 L CA -0.523 54.327 54.840 0.017 0.000 2.124 123 L CB -0.395 41.673 42.059 0.016 0.000 2.736 123 L HN 0.786 nan 8.230 nan 0.000 0.592 124 G N 0.081 108.888 108.800 0.011 0.000 2.551 124 G HA2 -0.348 3.612 3.960 0.000 0.000 0.383 124 G HA3 -0.348 3.612 3.960 0.000 0.000 0.383 124 G C 0.253 175.156 174.900 0.005 0.000 1.370 124 G CA 0.365 45.469 45.100 0.005 0.000 0.940 124 G HN 0.661 nan 8.290 nan 0.000 0.524 125 S N -0.804 114.896 115.700 0.001 0.000 2.580 125 S HA 0.389 4.859 4.470 0.000 0.000 0.266 125 S C 1.156 175.763 174.600 0.011 0.000 1.354 125 S CA 0.436 58.636 58.200 0.000 0.000 1.008 125 S CB 0.383 63.578 63.200 -0.009 0.000 0.898 125 S HN 0.600 nan 8.310 nan 0.000 0.555 126 R N 1.842 122.348 120.500 0.010 0.000 2.600 126 R HA 0.230 4.570 4.340 0.000 0.000 0.392 126 R C -0.302 176.006 176.300 0.013 0.000 1.032 126 R CA -0.395 55.714 56.100 0.014 0.000 1.139 126 R CB -0.884 29.423 30.300 0.011 0.000 1.400 126 R HN 0.541 nan 8.270 nan 0.000 0.566 127 N N 2.832 121.538 118.700 0.011 0.000 2.440 127 N HA 0.005 4.745 4.740 0.000 0.000 0.265 127 N C -1.765 173.750 175.510 0.009 0.000 1.239 127 N CA -1.242 51.812 53.050 0.008 0.000 0.909 127 N CB 1.463 39.950 38.487 0.001 0.000 1.066 127 N HN -0.097 nan 8.380 nan 0.000 0.474 128 P HA -0.199 nan 4.420 nan 0.000 0.214 128 P C 1.529 178.818 177.300 -0.018 0.000 1.172 128 P CA 1.510 64.612 63.100 0.004 0.000 0.925 128 P CB 0.146 31.851 31.700 0.009 0.000 0.793 129 I N -1.197 119.360 120.570 -0.021 0.000 2.229 129 I HA -0.347 3.823 4.170 0.000 0.000 0.250 129 I C 2.066 178.030 176.117 -0.255 0.000 1.096 129 I CA 1.851 63.091 61.300 -0.100 0.000 1.358 129 I CB -0.744 37.236 38.000 -0.032 0.000 1.047 129 I HN 0.107 nan 8.210 nan 0.000 0.422 130 N N 0.173 118.828 118.700 -0.076 0.000 2.368 130 N HA -0.019 4.721 4.740 0.000 0.000 0.176 130 N C 1.795 177.388 175.510 0.138 0.000 1.021 130 N CA 0.385 53.490 53.050 0.091 0.000 0.888 130 N CB 0.327 38.900 38.487 0.143 0.000 0.995 130 N HN 0.176 nan 8.380 nan 0.000 0.437 131 I N 1.584 122.192 120.570 0.063 0.000 2.454 131 I HA -0.139 4.031 4.170 0.000 0.000 0.254 131 I C 2.390 178.529 176.117 0.037 0.000 1.156 131 I CA 0.585 61.925 61.300 0.067 0.000 1.433 131 I CB -1.644 36.380 38.000 0.040 0.000 1.082 131 I HN 0.046 nan 8.210 nan 0.000 0.432 132 A N 1.441 124.258 122.820 -0.006 0.000 1.827 132 A HA -0.229 4.091 4.320 0.000 0.000 0.215 132 A C 2.292 179.905 177.584 0.048 0.000 1.212 132 A CA 1.512 53.558 52.037 0.014 0.000 0.624 132 A CB -1.523 17.473 19.000 -0.007 0.000 0.853 132 A HN 0.430 nan 8.150 nan 0.000 0.450 133 Y N -0.169 119.977 120.300 -0.257 0.000 2.365 133 Y HA -0.221 4.329 4.550 0.000 0.000 0.287 133 Y C 2.858 178.400 175.900 -0.596 0.000 1.162 133 Y CA 0.151 57.896 58.100 -0.592 0.000 1.260 133 Y CB -0.375 37.352 38.460 -1.221 0.000 0.976 133 Y HN 0.445 nan 8.280 nan 0.000 0.548 134 A N 0.440 123.183 122.820 -0.128 0.000 1.855 134 A HA -0.163 4.157 4.320 0.000 0.000 0.215 134 A C 2.259 179.863 177.584 0.033 0.000 1.191 134 A CA 2.099 54.178 52.037 0.070 0.000 0.613 134 A CB -1.092 18.025 19.000 0.196 0.000 0.829 134 A HN 0.349 nan 8.150 nan 0.000 0.442 135 T N 0.046 114.614 114.554 0.023 0.000 2.812 135 T HA -0.101 4.249 4.350 0.000 0.000 0.264 135 T C 1.996 176.694 174.700 -0.002 0.000 1.042 135 T CA 1.439 63.550 62.100 0.019 0.000 1.140 135 T CB -0.261 68.618 68.868 0.019 0.000 0.870 135 T HN 0.218 nan 8.240 nan 0.000 0.445 136 M N 1.466 121.053 119.600 -0.021 0.000 2.115 136 M HA -0.120 4.360 4.480 0.000 0.000 0.258 136 M C 2.434 178.704 176.300 -0.050 0.000 1.071 136 M CA 1.712 56.986 55.300 -0.044 0.000 1.100 136 M CB -1.322 31.235 32.600 -0.071 0.000 1.292 136 M HN 0.201 nan 8.290 nan 0.000 0.415 137 E N 0.285 120.441 120.200 -0.074 0.000 2.331 137 E HA -0.093 4.257 4.350 0.000 0.000 0.199 137 E C 1.668 178.269 176.600 0.002 0.000 1.008 137 E CA 1.401 57.774 56.400 -0.046 0.000 0.843 137 E CB -0.190 29.481 29.700 -0.048 0.000 0.761 137 E HN 0.421 nan 8.360 nan 0.000 0.507 138 A N 0.251 123.078 122.820 0.012 0.000 1.841 138 A HA -0.087 4.233 4.320 0.000 0.000 0.214 138 A C 2.228 179.836 177.584 0.039 0.000 1.195 138 A CA 1.393 53.451 52.037 0.036 0.000 0.611 138 A CB -0.725 18.299 19.000 0.039 0.000 0.835 138 A HN 0.326 nan 8.150 nan 0.000 0.443 139 L N -0.954 120.280 121.223 0.019 0.000 2.017 139 L HA -0.143 4.197 4.340 0.000 0.000 0.208 139 L C 2.641 179.520 176.870 0.014 0.000 1.073 139 L CA 1.642 56.490 54.840 0.013 0.000 0.745 139 L CB -0.503 41.550 42.059 -0.010 0.000 0.894 139 L HN 0.394 nan 8.230 nan 0.000 0.432 140 R N 0.416 120.916 120.500 -0.001 0.000 2.417 140 R HA -0.164 4.176 4.340 0.000 0.000 0.220 140 R C 1.147 177.457 176.300 0.016 0.000 1.128 140 R CA 0.973 57.070 56.100 -0.005 0.000 1.048 140 R CB 0.059 30.345 30.300 -0.024 0.000 0.835 140 R HN 0.544 nan 8.270 nan 0.000 0.483 141 Q N -0.335 119.490 119.800 0.041 0.000 2.139 141 Q HA 0.194 4.534 4.340 0.000 0.000 0.219 141 Q C -0.734 175.346 176.000 0.133 0.000 0.805 141 Q CA -0.282 55.558 55.803 0.061 0.000 1.024 141 Q CB 1.027 29.793 28.738 0.046 0.000 1.163 141 Q HN 0.210 nan 8.270 nan 0.000 0.485 142 L N 2.494 123.803 121.223 0.144 0.000 2.313 142 L HA 0.257 4.597 4.340 0.000 0.000 0.282 142 L C -0.020 176.946 176.870 0.159 0.000 1.092 142 L CA -0.227 54.739 54.840 0.209 0.000 0.831 142 L CB 0.349 42.408 42.059 0.001 0.000 1.159 142 L HN -0.052 nan 8.230 nan 0.000 0.442 143 R N 1.580 122.329 120.500 0.416 0.000 2.474 143 R HA 0.478 4.818 4.340 0.000 0.000 0.295 143 R C -0.071 176.276 176.300 0.078 0.000 0.980 143 R CA -0.640 55.588 56.100 0.213 0.000 0.934 143 R CB 1.513 31.942 30.300 0.215 0.000 1.101 143 R HN 0.620 nan 8.270 nan 0.000 0.469 144 T N -2.462 112.108 114.554 0.028 0.000 2.928 144 T HA 0.211 4.561 4.350 0.000 0.000 0.284 144 T C 1.154 175.869 174.700 0.025 0.000 1.008 144 T CA -0.878 61.219 62.100 -0.005 0.000 1.057 144 T CB 1.807 70.667 68.868 -0.013 0.000 1.018 144 T HN 0.585 nan 8.240 nan 0.000 0.493 145 K N 0.922 121.333 120.400 0.018 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 1.492 57.795 56.287 0.025 0.000 0.931 145 K CB -0.727 31.783 32.500 0.016 0.000 0.727 145 K HN 0.745 nan 8.250 nan 0.000 0.458 146 A N 1.492 124.319 122.820 0.013 0.000 1.825 146 A HA -0.189 4.131 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 1.809 53.852 52.037 0.011 0.000 0.609 146 A CB -0.835 18.168 19.000 0.006 0.000 0.851 146 A HN 0.366 nan 8.150 nan 0.000 0.445 147 D N -0.254 120.157 120.400 0.018 0.000 2.218 147 D HA -0.164 4.476 4.640 0.000 0.000 0.194 147 D C 2.017 178.333 176.300 0.026 0.000 1.007 147 D CA 1.759 55.772 54.000 0.022 0.000 0.879 147 D CB -0.307 40.511 40.800 0.031 0.000 0.918 147 D HN 0.234 nan 8.370 nan 0.000 0.449 148 V N 1.861 121.795 119.914 0.032 0.000 2.251 148 V HA -0.205 3.915 4.120 0.000 0.000 0.233 148 V C 2.239 178.345 176.094 0.019 0.000 1.041 148 V CA 1.840 64.158 62.300 0.029 0.000 1.000 148 V CB -0.834 31.012 31.823 0.039 0.000 0.643 148 V HN 0.283 nan 8.190 nan 0.000 0.460 149 E N 1.321 121.532 120.200 0.018 0.000 2.492 149 E HA -0.287 4.063 4.350 0.000 0.000 0.204 149 E C 2.015 178.622 176.600 0.010 0.000 1.073 149 E CA 1.191 57.599 56.400 0.013 0.000 0.887 149 E CB -0.452 29.255 29.700 0.012 0.000 0.813 149 E HN 0.583 nan 8.360 nan 0.000 0.562 150 R N 1.258 121.764 120.500 0.011 0.000 2.080 150 R HA 0.024 4.364 4.340 0.000 0.000 0.222 150 R C 1.788 178.093 176.300 0.008 0.000 1.107 150 R CA 0.489 56.595 56.100 0.009 0.000 0.980 150 R CB 0.000 30.306 30.300 0.009 0.000 0.879 150 R HN 0.241 nan 8.270 nan 0.000 0.439 151 L N 1.270 122.498 121.223 0.009 0.000 2.682 151 L HA 0.180 4.520 4.340 0.000 0.000 0.240 151 L C 0.768 177.641 176.870 0.006 0.000 1.178 151 L CA 0.307 55.151 54.840 0.007 0.000 0.970 151 L CB 0.046 42.110 42.059 0.008 0.000 1.179 151 L HN 0.141 nan 8.230 nan 0.000 0.435 152 R N -1.024 119.480 120.500 0.006 0.000 2.616 152 R HA 0.203 4.543 4.340 0.000 0.000 0.427 152 R C 0.794 177.097 176.300 0.005 0.000 1.030 152 R CA -0.130 55.973 56.100 0.005 0.000 1.133 152 R CB 0.683 30.986 30.300 0.006 0.000 1.444 152 R HN 0.218 nan 8.270 nan 0.000 0.578 153 K N 0.304 120.707 120.400 0.004 0.000 2.386 153 K HA 0.159 4.479 4.320 0.000 0.000 0.237 153 K C 1.148 177.750 176.600 0.003 0.000 1.122 153 K CA 0.386 56.676 56.287 0.004 0.000 0.838 153 K CB 0.018 32.520 32.500 0.004 0.000 1.364 153 K HN 0.073 nan 8.250 nan 0.000 0.440 154 G N 1.924 110.726 108.800 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 -0.135 174.766 174.900 0.002 0.000 0.735 154 G CA 1.119 46.221 45.100 0.003 0.000 2.064 154 G HN 0.437 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