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 3oi4_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 0.000 175.984 176.300 -0.526 0.000 2.045 5 D CA 0.000 53.837 54.000 -0.271 0.000 0.868 5 D CB 0.000 40.690 40.800 -0.183 0.000 0.688 6 F N 1.118 121.074 119.950 0.011 0.000 3.248 6 F HA 0.353 4.880 4.527 0.000 0.000 0.244 6 F C 1.950 177.755 175.800 0.007 0.000 1.581 6 F CA -0.697 57.307 58.000 0.007 0.000 0.959 6 F CB -0.040 38.963 39.000 0.005 0.000 1.844 6 F HN 0.359 nan 8.300 nan 0.000 0.343 7 E N 0.649 121.000 120.200 0.252 0.000 2.021 7 E HA -0.060 4.290 4.350 0.000 0.000 0.189 7 E C -0.150 176.506 176.600 0.093 0.000 0.980 7 E CA 1.327 57.801 56.400 0.124 0.000 0.803 7 E CB -0.012 29.741 29.700 0.087 0.000 0.766 7 E HN 0.398 nan 8.360 nan 0.000 0.449 8 E N -0.030 120.226 120.200 0.093 0.000 2.266 8 E HA -0.230 4.120 4.350 0.000 0.000 0.209 8 E C -1.093 175.539 176.600 0.053 0.000 1.286 8 E CA 0.435 56.881 56.400 0.077 0.000 0.677 8 E CB -1.160 28.594 29.700 0.090 0.000 1.173 8 E HN 0.146 nan 8.360 nan 0.000 0.384 9 K N 3.209 123.632 120.400 0.038 0.000 2.292 9 K HA 0.231 4.551 4.320 0.000 0.000 0.270 9 K C 0.230 176.845 176.600 0.026 0.000 1.062 9 K CA -0.686 55.618 56.287 0.029 0.000 0.916 9 K CB 0.727 33.239 32.500 0.020 0.000 1.166 9 K HN 0.285 nan 8.250 nan 0.000 0.458 10 M N 7.401 127.021 119.600 0.034 0.000 2.162 10 M HA 0.053 4.533 4.480 0.000 0.000 0.356 10 M C 0.174 176.492 176.300 0.029 0.000 1.303 10 M CA -0.156 55.167 55.300 0.039 0.000 1.116 10 M CB 0.566 33.200 32.600 0.056 0.000 1.632 10 M HN 0.695 nan 8.290 nan 0.000 0.469 11 I N 4.584 125.164 120.570 0.018 0.000 2.070 11 I HA -0.106 4.064 4.170 0.000 0.000 0.224 11 I C 0.941 177.068 176.117 0.017 0.000 1.049 11 I CA 1.016 62.318 61.300 0.004 0.000 1.334 11 I CB -0.800 37.186 38.000 -0.023 0.000 1.095 11 I HN 0.685 nan 8.210 nan 0.000 0.391 12 L N -0.491 120.745 121.223 0.022 0.000 2.371 12 L HA 0.649 4.989 4.340 0.000 0.000 0.262 12 L C -0.965 175.955 176.870 0.083 0.000 1.006 12 L CA -0.772 54.093 54.840 0.041 0.000 0.818 12 L CB 1.682 43.755 42.059 0.023 0.000 1.354 12 L HN -0.011 nan 8.230 nan 0.000 0.415 13 I N 1.870 122.498 120.570 0.097 0.000 2.797 13 I HA 0.773 4.943 4.170 0.000 0.000 0.307 13 I C -0.046 176.146 176.117 0.125 0.000 1.033 13 I CA -0.206 61.179 61.300 0.142 0.000 1.071 13 I CB 1.967 40.057 38.000 0.149 0.000 1.255 13 I HN 0.898 nan 8.210 nan 0.000 0.445 14 R N 2.991 123.575 120.500 0.141 0.000 2.629 14 R HA 0.601 4.941 4.340 0.000 0.000 0.266 14 R C -1.339 174.920 176.300 -0.068 0.000 1.051 14 R CA -1.012 55.120 56.100 0.053 0.000 0.895 14 R CB 1.314 31.658 30.300 0.073 0.000 1.246 14 R HN 0.546 nan 8.270 nan 0.000 0.459 15 R N 2.311 122.662 120.500 -0.249 0.000 2.246 15 R HA 0.239 4.579 4.340 0.000 0.000 0.332 15 R C -0.361 175.812 176.300 -0.213 0.000 0.974 15 R CA -0.151 55.608 56.100 -0.568 0.000 0.837 15 R CB 1.292 31.052 30.300 -0.901 0.000 1.145 15 R HN 0.900 nan 8.270 nan 0.000 0.467 16 T N 1.192 115.678 114.554 -0.113 0.000 2.891 16 T HA 0.828 5.178 4.350 0.000 0.000 0.294 16 T C 0.134 174.870 174.700 0.060 0.000 1.065 16 T CA -0.087 62.008 62.100 -0.007 0.000 0.936 16 T CB 1.490 70.356 68.868 -0.004 0.000 1.415 16 T HN 0.680 nan 8.240 nan 0.000 0.572 17 A N 0.030 122.842 122.820 -0.013 0.000 2.515 17 A HA 0.904 5.224 4.320 0.000 0.000 0.299 17 A C -1.319 176.178 177.584 -0.145 0.000 1.179 17 A CA -1.156 50.795 52.037 -0.144 0.000 0.656 17 A CB 0.989 19.885 19.000 -0.174 0.000 1.306 17 A HN 1.412 nan 8.150 nan 0.000 0.459 18 R N -0.983 119.388 120.500 -0.214 0.000 3.964 18 R HA 0.434 4.774 4.340 0.000 0.000 0.244 18 R C -0.810 175.383 176.300 -0.179 0.000 1.004 18 R CA -0.870 55.141 56.100 -0.148 0.000 1.148 18 R CB -0.008 30.226 30.300 -0.110 0.000 1.234 18 R HN 0.575 nan 8.270 nan 0.000 0.567 19 M N 1.251 120.777 119.600 -0.123 0.000 2.014 19 M HA 0.446 4.926 4.480 0.000 0.000 0.182 19 M C 0.048 176.293 176.300 -0.091 0.000 1.082 19 M CA 0.114 55.347 55.300 -0.112 0.000 1.340 19 M CB -0.227 32.327 32.600 -0.075 0.000 1.026 19 M HN 0.815 nan 8.290 nan 0.000 0.680 20 Q N -0.440 119.321 119.800 -0.065 0.000 3.203 20 Q HA 0.137 4.477 4.340 0.000 0.000 0.172 20 Q C -1.915 174.064 176.000 -0.036 0.000 1.016 20 Q CA -0.043 55.732 55.803 -0.047 0.000 1.115 20 Q CB 0.208 28.917 28.738 -0.049 0.000 2.110 20 Q HN 0.869 nan 8.270 nan 0.000 0.571 21 A N 2.100 124.905 122.820 -0.026 0.000 2.547 21 A HA 0.357 4.677 4.320 0.000 0.000 0.269 21 A C 1.351 178.925 177.584 -0.017 0.000 1.041 21 A CA 2.346 54.371 52.037 -0.019 0.000 0.855 21 A CB -1.339 17.652 19.000 -0.014 0.000 0.934 21 A HN 2.020 nan 8.150 nan 0.000 0.521 22 G N 1.433 110.223 108.800 -0.017 0.000 2.905 22 G HA2 0.280 4.240 3.960 0.000 0.000 0.199 22 G HA3 0.280 4.240 3.960 0.000 0.000 0.199 22 G C 0.868 175.759 174.900 -0.015 0.000 1.370 22 G CA 0.465 45.557 45.100 -0.012 0.000 0.966 22 G HN 2.268 nan 8.290 nan 0.000 0.522 23 G N -0.260 108.524 108.800 -0.027 0.000 2.911 23 G HA2 0.746 4.706 3.960 0.000 0.000 0.299 23 G HA3 0.746 4.706 3.960 0.000 0.000 0.299 23 G C -0.952 173.897 174.900 -0.086 0.000 1.283 23 G CA 0.119 45.196 45.100 -0.038 0.000 0.805 23 G HN 1.077 nan 8.290 nan 0.000 0.548 24 R N -0.453 119.962 120.500 -0.142 0.000 2.670 24 R HA 0.816 5.156 4.340 0.000 0.000 0.289 24 R C -0.787 175.229 176.300 -0.473 0.000 0.965 24 R CA -0.898 55.024 56.100 -0.296 0.000 0.899 24 R CB 2.542 32.627 30.300 -0.358 0.000 1.173 24 R HN 0.456 nan 8.270 nan 0.000 0.456 25 R N 1.883 122.097 120.500 -0.477 0.000 2.732 25 R HA 0.519 4.859 4.340 0.000 0.000 0.278 25 R C -1.312 174.642 176.300 -0.577 0.000 0.976 25 R CA -0.528 55.330 56.100 -0.404 0.000 0.963 25 R CB 1.269 31.498 30.300 -0.117 0.000 1.150 25 R HN 0.543 nan 8.270 nan 0.000 0.478 26 F N 0.905 120.882 119.950 0.045 0.000 2.532 26 F HA 0.577 5.104 4.527 0.000 0.000 0.321 26 F C 0.321 176.187 175.800 0.111 0.000 1.089 26 F CA -0.904 57.103 58.000 0.012 0.000 0.926 26 F CB 1.573 40.521 39.000 -0.087 0.000 1.168 26 F HN 0.206 nan 8.300 nan 0.000 0.459 27 R N 1.077 121.715 120.500 0.229 0.000 2.720 27 R HA 0.700 5.040 4.340 0.000 0.000 0.272 27 R C -1.561 174.901 176.300 0.269 0.000 0.991 27 R CA -0.885 55.384 56.100 0.281 0.000 1.010 27 R CB 1.388 31.767 30.300 0.131 0.000 1.141 27 R HN 0.402 nan 8.270 nan 0.000 0.494 28 F N -0.753 119.235 119.950 0.064 0.000 2.538 28 F HA 0.605 5.132 4.527 0.000 0.000 0.325 28 F C 0.764 176.589 175.800 0.042 0.000 1.066 28 F CA -0.853 57.182 58.000 0.059 0.000 0.946 28 F CB 2.139 41.168 39.000 0.049 0.000 1.199 28 F HN 0.542 nan 8.300 nan 0.000 0.473 29 G N 0.056 108.998 108.800 0.237 0.000 2.519 29 G HA2 0.758 4.718 3.960 0.000 0.000 0.307 29 G HA3 0.758 4.718 3.960 0.000 0.000 0.307 29 G C -2.011 173.084 174.900 0.325 0.000 1.266 29 G CA -0.992 44.231 45.100 0.205 0.000 0.970 29 G HN 0.878 nan 8.290 nan 0.000 0.481 30 A N 1.428 124.494 122.820 0.410 0.000 2.408 30 A HA 0.689 5.009 4.320 0.000 0.000 0.295 30 A C -0.891 176.922 177.584 0.382 0.000 1.040 30 A CA -0.497 51.742 52.037 0.336 0.000 0.707 30 A CB 1.296 20.430 19.000 0.223 0.000 1.235 30 A HN 0.651 nan 8.150 nan 0.000 0.418 31 L N 2.655 123.969 121.223 0.151 0.000 2.312 31 L HA 0.671 5.011 4.340 0.000 0.000 0.281 31 L C -0.862 176.030 176.870 0.037 0.000 1.070 31 L CA -0.568 54.271 54.840 -0.001 0.000 0.805 31 L CB 1.552 43.520 42.059 -0.151 0.000 1.174 31 L HN 0.511 nan 8.230 nan 0.000 0.434 32 V N 3.989 123.922 119.914 0.032 0.000 2.808 32 V HA 0.446 4.566 4.120 0.000 0.000 0.308 32 V C -0.360 175.733 176.094 -0.001 0.000 1.099 32 V CA -0.640 61.681 62.300 0.035 0.000 0.920 32 V CB 2.718 34.589 31.823 0.080 0.000 1.014 32 V HN 0.423 nan 8.190 nan 0.000 0.425 33 V N 4.254 124.163 119.914 -0.008 0.000 2.667 33 V HA 0.758 4.878 4.120 0.000 0.000 0.308 33 V C -0.474 175.614 176.094 -0.011 0.000 1.048 33 V CA -0.666 61.615 62.300 -0.032 0.000 0.928 33 V CB 1.963 33.760 31.823 -0.044 0.000 1.004 33 V HN 0.608 nan 8.190 nan 0.000 0.444 34 V N 1.576 121.468 119.914 -0.036 0.000 2.789 34 V HA 0.996 5.116 4.120 0.000 0.000 0.311 34 V C 0.214 176.246 176.094 -0.103 0.000 1.073 34 V CA -0.300 61.989 62.300 -0.019 0.000 0.921 34 V CB 1.932 33.764 31.823 0.016 0.000 1.009 34 V HN 1.167 nan 8.190 nan 0.000 0.426 35 G N 1.662 110.435 108.800 -0.045 0.000 2.715 35 G HA2 0.457 4.417 3.960 0.000 0.000 0.297 35 G HA3 0.457 4.417 3.960 0.000 0.000 0.297 35 G C -0.143 174.794 174.900 0.062 0.000 1.386 35 G CA -0.077 44.967 45.100 -0.092 0.000 1.157 35 G HN 0.695 nan 8.290 nan 0.000 0.585 36 D N 1.427 121.889 120.400 0.104 0.000 2.263 36 D HA -0.132 4.508 4.640 0.000 0.000 0.208 36 D C 1.289 177.650 176.300 0.102 0.000 0.971 36 D CA 0.307 54.457 54.000 0.250 0.000 0.867 36 D CB 0.036 41.035 40.800 0.333 0.000 0.929 36 D HN 0.670 nan 8.370 nan 0.000 0.492 37 R N -1.344 119.178 120.500 0.037 0.000 3.862 37 R HA -0.123 4.217 4.340 0.000 0.000 0.398 37 R C 0.198 176.506 176.300 0.014 0.000 1.110 37 R CA 0.747 56.857 56.100 0.016 0.000 1.010 37 R CB -1.899 28.416 30.300 0.025 0.000 1.613 37 R HN 0.283 nan 8.270 nan 0.000 0.530 38 Q N -0.173 119.636 119.800 0.016 0.000 2.219 38 Q HA 0.207 4.547 4.340 0.000 0.000 0.209 38 Q C 1.063 177.062 176.000 -0.002 0.000 0.854 38 Q CA 1.000 56.813 55.803 0.016 0.000 0.960 38 Q CB 1.740 30.501 28.738 0.039 0.000 1.116 38 Q HN 0.571 nan 8.270 nan 0.000 0.500 39 G N 1.524 110.311 108.800 -0.022 0.000 2.151 39 G HA2 -0.175 3.785 3.960 0.000 0.000 0.156 39 G HA3 -0.175 3.785 3.960 0.000 0.000 0.156 39 G C -0.230 174.634 174.900 -0.061 0.000 1.017 39 G CA -0.632 44.448 45.100 -0.033 0.000 0.686 39 G HN 0.153 nan 8.290 nan 0.000 0.503 40 R N -0.512 119.929 120.500 -0.098 0.000 2.538 40 R HA 0.708 5.048 4.340 0.000 0.000 0.292 40 R C -0.424 175.735 176.300 -0.234 0.000 1.008 40 R CA -0.560 55.435 56.100 -0.174 0.000 0.896 40 R CB 2.845 33.008 30.300 -0.230 0.000 1.187 40 R HN 0.650 nan 8.270 nan 0.000 0.440 41 V N -1.358 118.425 119.914 -0.220 0.000 3.087 41 V HA 0.946 5.066 4.120 0.000 0.000 0.306 41 V C -0.353 175.621 176.094 -0.200 0.000 1.187 41 V CA -1.051 61.121 62.300 -0.212 0.000 0.999 41 V CB 2.232 33.970 31.823 -0.142 0.000 1.049 41 V HN 0.831 nan 8.190 nan 0.000 0.431 42 G N 1.692 110.383 108.800 -0.181 0.000 2.687 42 G HA2 0.666 4.626 3.960 0.000 0.000 0.301 42 G HA3 0.666 4.626 3.960 0.000 0.000 0.301 42 G C -1.888 172.944 174.900 -0.114 0.000 1.416 42 G CA -0.723 44.292 45.100 -0.142 0.000 1.005 42 G HN 1.074 nan 8.290 nan 0.000 0.509 43 L N 2.330 123.468 121.223 -0.141 0.000 2.322 43 L HA 0.920 5.260 4.340 0.000 0.000 0.281 43 L C 0.194 176.980 176.870 -0.139 0.000 1.014 43 L CA -0.582 54.161 54.840 -0.161 0.000 0.815 43 L CB 1.714 43.615 42.059 -0.262 0.000 1.247 43 L HN 0.695 nan 8.230 nan 0.000 0.421 44 G N 3.698 112.467 108.800 -0.052 0.000 2.638 44 G HA2 0.506 4.466 3.960 0.000 0.000 0.302 44 G HA3 0.506 4.466 3.960 0.000 0.000 0.302 44 G C -2.001 172.984 174.900 0.141 0.000 1.365 44 G CA -0.352 44.779 45.100 0.052 0.000 0.987 44 G HN 0.353 nan 8.290 nan 0.000 0.495 45 F N 1.897 121.798 119.950 -0.081 0.000 2.444 45 F HA 0.764 5.291 4.527 0.000 0.000 0.342 45 F C 0.342 176.070 175.800 -0.120 0.000 1.121 45 F CA -1.762 56.208 58.000 -0.051 0.000 0.997 45 F CB 1.790 40.800 39.000 0.016 0.000 1.130 45 F HN 0.575 nan 8.300 nan 0.000 0.454 46 G N 4.871 113.814 108.800 0.238 0.000 2.544 46 G HA2 0.566 4.526 3.960 0.000 0.000 0.313 46 G HA3 0.566 4.526 3.960 0.000 0.000 0.313 46 G C -1.526 173.342 174.900 -0.053 0.000 1.316 46 G CA -0.713 44.427 45.100 0.067 0.000 0.944 46 G HN 0.450 nan 8.290 nan 0.000 0.489 47 K N 1.033 121.370 120.400 -0.105 0.000 2.559 47 K HA 0.717 5.037 4.320 0.000 0.000 0.249 47 K C -0.220 176.395 176.600 0.024 0.000 0.958 47 K CA -0.205 56.030 56.287 -0.087 0.000 0.901 47 K CB 2.072 34.441 32.500 -0.218 0.000 1.124 47 K HN 0.724 nan 8.250 nan 0.000 0.437 48 A N 2.563 125.432 122.820 0.081 0.000 2.527 48 A HA 0.683 5.003 4.320 0.000 0.000 0.293 48 A C -2.274 175.379 177.584 0.115 0.000 1.117 48 A CA -1.573 50.513 52.037 0.082 0.000 0.723 48 A CB 0.976 20.014 19.000 0.064 0.000 1.313 48 A HN 0.471 nan 8.150 nan 0.000 0.411 49 P HA 0.113 nan 4.420 nan 0.000 0.259 49 P C -0.221 177.076 177.300 -0.005 0.000 1.307 49 P CA 1.096 64.262 63.100 0.110 0.000 0.768 49 P CB 0.176 31.918 31.700 0.070 0.000 1.199 50 E N -1.887 118.232 120.200 -0.136 0.000 2.396 50 E HA 0.164 4.514 4.350 0.000 0.000 0.280 50 E C 0.630 176.989 176.600 -0.402 0.000 1.065 50 E CA -0.562 55.551 56.400 -0.479 0.000 0.831 50 E CB 0.658 30.189 29.700 -0.282 0.000 1.272 50 E HN -0.339 nan 8.360 nan 0.000 0.443 51 V N 2.256 121.836 119.914 -0.557 0.000 2.216 51 V HA -0.087 4.033 4.120 0.000 0.000 0.243 51 V C -1.207 174.841 176.094 -0.078 0.000 1.044 51 V CA 2.101 64.275 62.300 -0.209 0.000 0.995 51 V CB -1.585 30.147 31.823 -0.153 0.000 0.633 51 V HN 0.631 nan 8.190 nan 0.000 0.446 52 P HA -0.216 nan 4.420 nan 0.000 0.214 52 P C 2.016 179.308 177.300 -0.013 0.000 1.172 52 P CA 1.762 64.839 63.100 -0.038 0.000 0.925 52 P CB -0.206 31.462 31.700 -0.053 0.000 0.793 53 L N -1.168 120.038 121.223 -0.028 0.000 1.991 53 L HA -0.322 4.018 4.340 0.000 0.000 0.221 53 L C 2.566 179.462 176.870 0.044 0.000 1.079 53 L CA 2.204 57.044 54.840 0.001 0.000 0.778 53 L CB -1.500 40.552 42.059 -0.011 0.000 0.893 53 L HN -0.021 nan 8.230 nan 0.000 0.437 54 A N -0.282 122.567 122.820 0.047 0.000 1.884 54 A HA -0.219 4.101 4.320 0.000 0.000 0.219 54 A C 2.283 179.944 177.584 0.129 0.000 1.197 54 A CA 2.493 54.591 52.037 0.101 0.000 0.637 54 A CB -1.119 17.955 19.000 0.124 0.000 0.827 54 A HN 0.270 nan 8.150 nan 0.000 0.450 55 V N -0.157 119.819 119.914 0.104 0.000 2.287 55 V HA -0.311 3.809 4.120 0.000 0.000 0.248 55 V C 2.701 178.867 176.094 0.120 0.000 1.053 55 V CA 2.174 64.541 62.300 0.111 0.000 1.027 55 V CB -1.036 30.834 31.823 0.078 0.000 0.646 55 V HN 0.643 nan 8.190 nan 0.000 0.447 56 Q N 1.094 120.948 119.800 0.090 0.000 2.014 56 Q HA -0.271 4.069 4.340 0.000 0.000 0.207 56 Q C 2.329 178.417 176.000 0.147 0.000 0.993 56 Q CA 2.204 58.057 55.803 0.083 0.000 0.850 56 Q CB -0.366 28.393 28.738 0.034 0.000 0.916 56 Q HN 0.652 nan 8.270 nan 0.000 0.417 57 K N -0.025 120.483 120.400 0.180 0.000 2.160 57 K HA -0.190 4.130 4.320 0.000 0.000 0.206 57 K C 2.064 178.940 176.600 0.460 0.000 1.047 57 K CA 1.140 57.625 56.287 0.330 0.000 0.930 57 K CB -0.252 32.454 32.500 0.343 0.000 0.720 57 K HN 0.274 nan 8.250 nan 0.000 0.450 58 A N 1.350 124.359 122.820 0.315 0.000 1.836 58 A HA -0.163 4.157 4.320 0.000 0.000 0.215 58 A C 2.483 180.245 177.584 0.296 0.000 1.214 58 A CA 2.163 54.378 52.037 0.297 0.000 0.636 58 A CB -1.600 17.524 19.000 0.207 0.000 0.847 58 A HN 0.421 nan 8.150 nan 0.000 0.451 59 G N -2.099 106.830 108.800 0.215 0.000 2.450 59 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 59 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 59 G C 1.504 176.525 174.900 0.202 0.000 1.130 59 G CA 1.473 46.681 45.100 0.179 0.000 0.760 59 G HN 0.604 nan 8.290 nan 0.000 0.557 60 Y N 1.024 121.364 120.300 0.067 0.000 2.114 60 Y HA -0.248 4.302 4.550 0.000 0.000 0.282 60 Y C 2.454 178.306 175.900 -0.079 0.000 1.165 60 Y CA 1.427 59.497 58.100 -0.050 0.000 1.148 60 Y CB -0.654 37.706 38.460 -0.167 0.000 0.972 60 Y HN 0.348 nan 8.280 nan 0.000 0.504 61 Y N -0.528 119.693 120.300 -0.131 0.000 2.263 61 Y HA -0.034 4.516 4.550 0.000 0.000 0.292 61 Y C 2.680 178.506 175.900 -0.124 0.000 1.130 61 Y CA 0.987 58.962 58.100 -0.208 0.000 1.179 61 Y CB -1.036 37.380 38.460 -0.074 0.000 0.998 61 Y HN 0.192 nan 8.280 nan 0.000 0.532 62 A N 0.886 123.772 122.820 0.110 0.000 1.849 62 A HA -0.259 4.061 4.320 0.000 0.000 0.217 62 A C 2.150 179.731 177.584 -0.006 0.000 1.202 62 A CA 2.026 54.082 52.037 0.032 0.000 0.629 62 A CB -0.755 18.274 19.000 0.048 0.000 0.834 62 A HN 0.408 nan 8.150 nan 0.000 0.447 63 R N -1.146 119.373 120.500 0.031 0.000 2.341 63 R HA -0.029 4.311 4.340 0.000 0.000 0.213 63 R C 1.869 178.157 176.300 -0.020 0.000 1.082 63 R CA 1.083 57.214 56.100 0.052 0.000 1.017 63 R CB -0.170 30.222 30.300 0.153 0.000 0.860 63 R HN 0.523 nan 8.270 nan 0.000 0.473 64 R N 0.648 121.082 120.500 -0.109 0.000 2.427 64 R HA 0.055 4.395 4.340 0.000 0.000 0.262 64 R C -0.797 175.456 176.300 -0.079 0.000 0.943 64 R CA 0.072 56.082 56.100 -0.151 0.000 1.081 64 R CB 0.191 30.277 30.300 -0.358 0.000 1.166 64 R HN 0.011 nan 8.270 nan 0.000 0.534 65 N N -0.039 118.625 118.700 -0.060 0.000 2.905 65 N HA 0.160 4.900 4.740 0.000 0.000 0.255 65 N C -1.454 174.005 175.510 -0.085 0.000 1.199 65 N CA -0.373 52.641 53.050 -0.061 0.000 0.911 65 N CB 0.849 39.305 38.487 -0.051 0.000 1.550 65 N HN -0.054 nan 8.380 nan 0.000 0.599 66 M N 1.389 120.935 119.600 -0.090 0.000 2.846 66 M HA 0.613 5.093 4.480 0.000 0.000 0.282 66 M C -1.379 174.859 176.300 -0.104 0.000 1.266 66 M CA -1.245 53.983 55.300 -0.120 0.000 0.766 66 M CB 2.138 34.642 32.600 -0.159 0.000 1.739 66 M HN 0.179 nan 8.290 nan 0.000 0.442 67 V N 1.398 121.243 119.914 -0.115 0.000 2.668 67 V HA 0.302 4.422 4.120 0.000 0.000 0.304 67 V C -1.282 174.762 176.094 -0.083 0.000 1.071 67 V CA -0.485 61.762 62.300 -0.088 0.000 0.894 67 V CB 2.184 33.957 31.823 -0.085 0.000 1.008 67 V HN 0.860 nan 8.190 nan 0.000 0.425 68 E N 5.967 126.131 120.200 -0.059 0.000 1.985 68 E HA 0.259 4.609 4.350 0.000 0.000 0.268 68 E C -0.650 175.928 176.600 -0.037 0.000 1.219 68 E CA -0.396 55.976 56.400 -0.046 0.000 0.942 68 E CB 0.860 30.543 29.700 -0.029 0.000 1.045 68 E HN 0.430 nan 8.360 nan 0.000 0.413 69 V N 6.322 126.209 119.914 -0.044 0.000 2.370 69 V HA 0.123 4.243 4.120 0.000 0.000 0.257 69 V C -1.670 174.414 176.094 -0.016 0.000 1.064 69 V CA -1.540 60.741 62.300 -0.033 0.000 0.975 69 V CB 0.107 31.904 31.823 -0.044 0.000 1.067 69 V HN 0.712 nan 8.190 nan 0.000 0.485 70 P HA 0.146 nan 4.420 nan 0.000 0.259 70 P C 0.443 177.750 177.300 0.012 0.000 1.635 70 P CA 0.082 63.186 63.100 0.007 0.000 1.199 70 P CB 0.311 32.022 31.700 0.018 0.000 1.850 71 L N 1.862 123.087 121.223 0.004 0.000 2.347 71 L HA 0.089 4.429 4.340 0.000 0.000 0.172 71 L C 0.899 177.776 176.870 0.012 0.000 1.009 71 L CA 0.299 55.142 54.840 0.005 0.000 0.974 71 L CB -0.422 41.637 42.059 -0.000 0.000 1.427 71 L HN 0.328 nan 8.230 nan 0.000 0.507 72 Q N -0.106 119.700 119.800 0.009 0.000 3.439 72 Q HA 0.060 4.400 4.340 0.000 0.000 0.168 72 Q C -0.910 175.095 176.000 0.009 0.000 0.875 72 Q CA -0.106 55.703 55.803 0.011 0.000 1.344 72 Q CB -0.012 28.736 28.738 0.017 0.000 1.442 72 Q HN 0.742 nan 8.270 nan 0.000 0.648 73 N N 0.222 118.926 118.700 0.006 0.000 2.994 73 N HA -0.161 4.579 4.740 0.000 0.000 0.246 73 N C 0.279 175.791 175.510 0.003 0.000 1.061 73 N CA 1.007 54.060 53.050 0.005 0.000 0.845 73 N CB -0.563 37.927 38.487 0.005 0.000 1.119 73 N HN 0.940 nan 8.380 nan 0.000 0.551 74 G N -0.969 107.832 108.800 0.003 0.000 2.198 74 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 74 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 74 G C 0.077 174.976 174.900 -0.002 0.000 1.042 74 G CA 1.227 46.327 45.100 0.000 0.000 0.791 74 G HN 0.717 nan 8.290 nan 0.000 0.502 75 T N -1.727 112.827 114.554 -0.001 0.000 2.618 75 T HA 0.679 5.029 4.350 0.000 0.000 0.293 75 T C -0.413 174.286 174.700 -0.001 0.000 1.093 75 T CA -0.148 61.950 62.100 -0.004 0.000 1.061 75 T CB 1.422 70.288 68.868 -0.002 0.000 1.498 75 T HN 0.605 nan 8.240 nan 0.000 0.494 76 I N 2.625 123.192 120.570 -0.004 0.000 2.498 76 I HA 0.400 4.570 4.170 0.000 0.000 0.301 76 I C -1.181 174.954 176.117 0.029 0.000 0.984 76 I CA -2.880 58.419 61.300 -0.001 0.000 1.204 76 I CB 2.674 40.652 38.000 -0.037 0.000 1.362 76 I HN 0.563 nan 8.210 nan 0.000 0.471 77 P HA -0.126 nan 4.420 nan 0.000 0.213 77 P C -0.281 177.136 177.300 0.195 0.000 1.170 77 P CA 1.661 64.846 63.100 0.141 0.000 0.893 77 P CB 0.070 31.900 31.700 0.216 0.000 0.784 78 H N -1.887 117.180 119.070 -0.006 0.000 2.931 78 H HA 0.547 5.103 4.556 0.000 0.000 0.331 78 H C -0.825 174.501 175.328 -0.004 0.000 1.273 78 H CA -1.114 54.931 56.048 -0.004 0.000 1.171 78 H CB 0.280 30.040 29.762 -0.003 0.000 1.898 78 H HN -0.149 nan 8.280 nan 0.000 0.562 79 E N 1.459 121.606 120.200 -0.088 0.000 2.301 79 E HA 0.531 4.881 4.350 0.000 0.000 0.275 79 E C 0.224 176.700 176.600 -0.206 0.000 1.030 79 E CA -0.647 55.669 56.400 -0.141 0.000 0.852 79 E CB 1.334 31.011 29.700 -0.038 0.000 1.060 79 E HN 0.640 nan 8.360 nan 0.000 0.401 80 I N -2.537 117.918 120.570 -0.191 0.000 2.894 80 I HA 0.593 4.763 4.170 0.000 0.000 0.302 80 I C -0.942 175.135 176.117 -0.067 0.000 1.188 80 I CA -1.175 60.044 61.300 -0.135 0.000 1.014 80 I CB 2.427 40.313 38.000 -0.191 0.000 1.242 80 I HN 0.339 nan 8.210 nan 0.000 0.430 81 E N 3.128 123.311 120.200 -0.029 0.000 2.227 81 E HA 0.758 5.108 4.350 0.000 0.000 0.268 81 E C -1.473 175.130 176.600 0.005 0.000 0.907 81 E CA -1.081 55.313 56.400 -0.010 0.000 0.786 81 E CB 3.345 33.045 29.700 -0.000 0.000 1.191 81 E HN 0.431 nan 8.360 nan 0.000 0.411 82 V N 2.373 122.297 119.914 0.017 0.000 2.668 82 V HA 0.143 4.263 4.120 0.000 0.000 0.304 82 V C -1.055 175.078 176.094 0.065 0.000 1.071 82 V CA -0.760 61.565 62.300 0.041 0.000 0.894 82 V CB 1.971 33.818 31.823 0.041 0.000 1.008 82 V HN 0.639 nan 8.190 nan 0.000 0.425 83 E N 4.622 124.866 120.200 0.073 0.000 2.081 83 E HA 0.360 4.710 4.350 0.000 0.000 0.281 83 E C -1.298 175.387 176.600 0.142 0.000 0.986 83 E CA -0.336 56.109 56.400 0.075 0.000 0.796 83 E CB 1.668 31.387 29.700 0.032 0.000 1.085 83 E HN 0.482 nan 8.360 nan 0.000 0.398 84 F N 3.330 123.284 119.950 0.007 0.000 2.403 84 F HA 0.453 4.980 4.527 0.000 0.000 0.355 84 F C 0.851 176.647 175.800 -0.006 0.000 1.119 84 F CA 0.228 58.235 58.000 0.011 0.000 1.007 84 F CB 0.584 39.606 39.000 0.037 0.000 1.194 84 F HN 0.681 nan 8.300 nan 0.000 0.443 85 G N 4.239 112.692 108.800 -0.578 0.000 2.561 85 G HA2 -0.286 3.674 3.960 0.000 0.000 0.289 85 G HA3 -0.286 3.674 3.960 0.000 0.000 0.289 85 G C 0.740 175.527 174.900 -0.188 0.000 1.169 85 G CA 0.318 45.150 45.100 -0.446 0.000 0.980 85 G HN 1.534 nan 8.290 nan 0.000 0.550 86 A N -0.245 122.497 122.820 -0.130 0.000 2.308 86 A HA 0.642 4.962 4.320 0.000 0.000 0.217 86 A C 1.109 178.678 177.584 -0.026 0.000 1.216 86 A CA 1.572 53.569 52.037 -0.066 0.000 0.864 86 A CB -0.038 18.929 19.000 -0.057 0.000 0.902 86 A HN 1.474 nan 8.150 nan 0.000 0.499 87 S N 0.423 116.121 115.700 -0.003 0.000 2.437 87 S HA 0.499 4.969 4.470 0.000 0.000 0.305 87 S C -0.378 174.258 174.600 0.061 0.000 1.109 87 S CA -0.611 57.614 58.200 0.042 0.000 1.099 87 S CB 1.560 64.812 63.200 0.087 0.000 1.004 87 S HN 0.403 nan 8.310 nan 0.000 0.475 88 K N 3.074 123.498 120.400 0.041 0.000 2.413 88 K HA 0.572 4.892 4.320 0.000 0.000 0.257 88 K C -1.448 175.170 176.600 0.030 0.000 0.946 88 K CA -0.535 55.774 56.287 0.037 0.000 0.823 88 K CB 1.054 33.566 32.500 0.019 0.000 1.109 88 K HN 0.693 nan 8.250 nan 0.000 0.427 89 I N 4.813 125.401 120.570 0.030 0.000 2.474 89 I HA 0.346 4.516 4.170 0.000 0.000 0.294 89 I C -0.969 175.146 176.117 -0.002 0.000 1.005 89 I CA -1.023 60.284 61.300 0.012 0.000 1.113 89 I CB 1.674 39.679 38.000 0.009 0.000 1.289 89 I HN 0.335 nan 8.210 nan 0.000 0.436 90 V N 7.562 127.470 119.914 -0.010 0.000 2.532 90 V HA 0.458 4.578 4.120 0.000 0.000 0.295 90 V C -0.592 175.482 176.094 -0.032 0.000 1.041 90 V CA -0.689 61.599 62.300 -0.020 0.000 0.926 90 V CB 1.551 33.365 31.823 -0.016 0.000 0.992 90 V HN 0.426 nan 8.190 nan 0.000 0.457 91 L N 4.288 125.482 121.223 -0.050 0.000 2.485 91 L HA 0.495 4.835 4.340 0.000 0.000 0.260 91 L C -0.313 176.512 176.870 -0.074 0.000 0.998 91 L CA -0.186 54.616 54.840 -0.064 0.000 0.883 91 L CB 1.238 43.247 42.059 -0.084 0.000 1.196 91 L HN 0.630 nan 8.230 nan 0.000 0.443 92 K N 5.166 125.536 120.400 -0.050 0.000 2.307 92 K HA 0.572 4.892 4.320 0.000 0.000 0.263 92 K C -2.505 174.075 176.600 -0.033 0.000 0.973 92 K CA -1.820 54.442 56.287 -0.043 0.000 0.846 92 K CB 1.901 34.385 32.500 -0.026 0.000 1.100 92 K HN 0.160 nan 8.250 nan 0.000 0.438 93 P HA 0.016 nan 4.420 nan 0.000 0.268 93 P C -1.242 176.053 177.300 -0.009 0.000 1.204 93 P CA -0.156 62.933 63.100 -0.018 0.000 0.768 93 P CB 1.169 32.865 31.700 -0.007 0.000 0.842 94 A N 3.264 126.079 122.820 -0.008 0.000 2.337 94 A HA 0.666 4.986 4.320 0.000 0.000 0.329 94 A C 0.223 177.806 177.584 -0.002 0.000 1.146 94 A CA -0.745 51.289 52.037 -0.005 0.000 0.800 94 A CB 0.950 19.946 19.000 -0.006 0.000 1.220 94 A HN 0.608 nan 8.150 nan 0.000 0.472 95 A N 2.926 125.746 122.820 -0.000 0.000 2.520 95 A HA 0.504 4.824 4.320 0.000 0.000 0.235 95 A C -2.235 175.350 177.584 0.000 0.000 1.065 95 A CA -0.715 51.322 52.037 0.001 0.000 0.764 95 A CB -0.852 18.149 19.000 0.002 0.000 1.002 95 A HN 0.605 nan 8.150 nan 0.000 0.502 96 P HA 0.182 nan 4.420 nan 0.000 0.264 96 P C 0.624 177.925 177.300 0.000 0.000 1.173 96 P CA 2.219 65.319 63.100 0.001 0.000 0.761 96 P CB 0.218 31.919 31.700 0.002 0.000 0.794 97 G N 1.549 110.349 108.800 -0.000 0.000 2.531 97 G HA2 -0.166 3.794 3.960 0.000 0.000 0.283 97 G HA3 -0.166 3.794 3.960 0.000 0.000 0.283 97 G C 0.389 175.289 174.900 -0.001 0.000 1.068 97 G CA 0.189 45.289 45.100 -0.000 0.000 1.273 97 G HN 0.525 nan 8.290 nan 0.000 0.532 98 T N -0.690 113.863 114.554 -0.002 0.000 3.469 98 T HA 0.659 5.009 4.350 0.000 0.000 0.242 98 T C 1.075 175.774 174.700 -0.003 0.000 0.994 98 T CA 1.494 63.593 62.100 -0.002 0.000 1.152 98 T CB 0.532 69.398 68.868 -0.003 0.000 1.205 98 T HN 2.347 nan 8.240 nan 0.000 0.372 99 G N 0.473 109.270 108.800 -0.004 0.000 2.335 99 G HA2 0.158 4.118 3.960 0.000 0.000 0.592 99 G HA3 0.158 4.118 3.960 0.000 0.000 0.592 99 G C -1.329 173.567 174.900 -0.006 0.000 1.442 99 G CA -0.616 44.482 45.100 -0.004 0.000 0.976 99 G HN 0.400 nan 8.290 nan 0.000 0.652 100 V N 2.798 122.708 119.914 -0.007 0.000 2.221 100 V HA 0.343 4.463 4.120 0.000 0.000 0.258 100 V C 1.119 177.207 176.094 -0.010 0.000 1.179 100 V CA -0.735 61.559 62.300 -0.010 0.000 1.022 100 V CB 0.448 32.264 31.823 -0.011 0.000 1.228 100 V HN 0.873 nan 8.190 nan 0.000 0.487 101 I N 1.958 122.523 120.570 -0.010 0.000 2.363 101 I HA 0.842 5.012 4.170 0.000 0.000 0.292 101 I C 0.041 176.152 176.117 -0.011 0.000 1.075 101 I CA 0.409 61.704 61.300 -0.009 0.000 1.333 101 I CB 0.273 38.268 38.000 -0.007 0.000 1.415 101 I HN 0.510 nan 8.210 nan 0.000 0.502 102 A N 4.411 127.225 122.820 -0.010 0.000 2.511 102 A HA 0.809 5.129 4.320 0.000 0.000 0.293 102 A C -0.362 177.217 177.584 -0.009 0.000 1.098 102 A CA -0.237 51.794 52.037 -0.011 0.000 0.643 102 A CB 0.621 19.612 19.000 -0.015 0.000 1.302 102 A HN 0.985 nan 8.150 nan 0.000 0.446 103 G N -1.523 107.271 108.800 -0.009 0.000 2.488 103 G HA2 0.641 4.601 3.960 0.000 0.000 0.318 103 G HA3 0.641 4.601 3.960 0.000 0.000 0.318 103 G C 1.143 176.037 174.900 -0.009 0.000 1.188 103 G CA 0.413 45.509 45.100 -0.007 0.000 0.944 103 G HN 2.015 nan 8.290 nan 0.000 0.495 104 A N -0.330 122.486 122.820 -0.007 0.000 1.887 104 A HA -0.206 4.114 4.320 0.000 0.000 0.225 104 A C 2.558 180.133 177.584 -0.014 0.000 1.464 104 A CA 3.087 55.119 52.037 -0.008 0.000 0.717 104 A CB -1.245 17.753 19.000 -0.005 0.000 0.848 104 A HN 0.906 nan 8.150 nan 0.000 0.477 105 V N 1.395 121.299 119.914 -0.018 0.000 2.223 105 V HA -0.233 3.887 4.120 0.000 0.000 0.246 105 V C 0.220 176.295 176.094 -0.031 0.000 1.045 105 V CA 2.703 64.986 62.300 -0.028 0.000 1.004 105 V CB -2.077 29.730 31.823 -0.028 0.000 0.641 105 V HN 0.564 nan 8.190 nan 0.000 0.457 106 P HA -0.206 nan 4.420 nan 0.000 0.216 106 P C 1.622 178.904 177.300 -0.029 0.000 1.150 106 P CA 1.852 64.933 63.100 -0.031 0.000 0.837 106 P CB -0.086 31.599 31.700 -0.025 0.000 0.786 107 R N 0.556 121.043 120.500 -0.022 0.000 2.171 107 R HA -0.193 4.147 4.340 0.000 0.000 0.226 107 R C 2.391 178.678 176.300 -0.021 0.000 1.113 107 R CA 2.394 58.483 56.100 -0.019 0.000 0.887 107 R CB -1.303 28.990 30.300 -0.013 0.000 0.830 107 R HN 0.039 nan 8.270 nan 0.000 0.432 108 A N 1.158 123.966 122.820 -0.020 0.000 1.870 108 A HA -0.273 4.047 4.320 0.000 0.000 0.219 108 A C 2.331 179.897 177.584 -0.030 0.000 1.224 108 A CA 2.357 54.382 52.037 -0.020 0.000 0.650 108 A CB -1.105 17.884 19.000 -0.018 0.000 0.836 108 A HN 0.553 nan 8.150 nan 0.000 0.454 109 I N -0.508 120.037 120.570 -0.042 0.000 2.143 109 I HA -0.332 3.838 4.170 0.000 0.000 0.245 109 I C 2.327 178.413 176.117 -0.051 0.000 1.068 109 I CA 1.692 62.958 61.300 -0.056 0.000 1.326 109 I CB -0.421 37.537 38.000 -0.070 0.000 1.028 109 I HN 0.350 nan 8.210 nan 0.000 0.412 110 L N -0.310 120.888 121.223 -0.041 0.000 2.270 110 L HA -0.080 4.260 4.340 0.000 0.000 0.210 110 L C 2.368 179.221 176.870 -0.028 0.000 1.104 110 L CA 0.806 55.624 54.840 -0.037 0.000 0.804 110 L CB -0.537 41.502 42.059 -0.033 0.000 0.937 110 L HN 0.290 nan 8.230 nan 0.000 0.450 111 E N 0.683 120.869 120.200 -0.022 0.000 2.023 111 E HA -0.219 4.131 4.350 0.000 0.000 0.196 111 E C 2.255 178.846 176.600 -0.015 0.000 1.003 111 E CA 1.257 57.648 56.400 -0.014 0.000 0.809 111 E CB -0.055 29.640 29.700 -0.009 0.000 0.755 111 E HN 0.412 nan 8.360 nan 0.000 0.449 112 L N 0.219 121.430 121.223 -0.020 0.000 2.217 112 L HA -0.046 4.294 4.340 0.000 0.000 0.211 112 L C 2.450 179.296 176.870 -0.041 0.000 1.107 112 L CA 0.570 55.396 54.840 -0.022 0.000 0.783 112 L CB -0.549 41.494 42.059 -0.026 0.000 0.919 112 L HN 0.133 nan 8.230 nan 0.000 0.442 113 A N 0.249 123.040 122.820 -0.048 0.000 2.178 113 A HA 0.036 4.356 4.320 0.000 0.000 0.218 113 A C 1.926 179.487 177.584 -0.038 0.000 1.157 113 A CA 1.277 53.281 52.037 -0.054 0.000 0.689 113 A CB -0.607 18.361 19.000 -0.053 0.000 0.787 113 A HN 0.594 nan 8.150 nan 0.000 0.465 114 G N -2.392 106.393 108.800 -0.025 0.000 2.175 114 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 114 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 114 G C 0.190 175.083 174.900 -0.012 0.000 0.982 114 G CA 0.065 45.158 45.100 -0.013 0.000 0.641 114 G HN 0.884 nan 8.290 nan 0.000 0.527 115 V N 0.501 120.405 119.914 -0.017 0.000 2.775 115 V HA 0.624 4.744 4.120 0.000 0.000 0.299 115 V C 1.266 177.354 176.094 -0.011 0.000 1.062 115 V CA 1.133 63.424 62.300 -0.015 0.000 1.063 115 V CB 1.453 33.264 31.823 -0.021 0.000 0.994 115 V HN 0.353 nan 8.190 nan 0.000 0.483 116 T N 0.175 114.724 114.554 -0.009 0.000 3.073 116 T HA 0.155 4.505 4.350 0.000 0.000 0.264 116 T C -0.331 174.365 174.700 -0.006 0.000 0.893 116 T CA -0.098 61.998 62.100 -0.006 0.000 0.863 116 T CB 0.364 69.230 68.868 -0.003 0.000 1.247 116 T HN 0.687 nan 8.240 nan 0.000 0.546 117 D N 1.315 121.711 120.400 -0.007 0.000 2.358 117 D HA 0.622 5.262 4.640 0.000 0.000 0.253 117 D C -1.352 174.942 176.300 -0.010 0.000 1.288 117 D CA -0.211 53.785 54.000 -0.007 0.000 0.950 117 D CB 1.977 42.775 40.800 -0.004 0.000 1.197 117 D HN 0.180 nan 8.370 nan 0.000 0.550 118 I N 1.415 121.977 120.570 -0.013 0.000 2.710 118 I HA 0.272 4.442 4.170 0.000 0.000 0.290 118 I C -1.902 174.204 176.117 -0.017 0.000 1.318 118 I CA -0.418 60.872 61.300 -0.017 0.000 1.045 118 I CB 1.779 39.765 38.000 -0.023 0.000 1.307 118 I HN 0.176 nan 8.210 nan 0.000 0.424 119 L N 6.433 127.645 121.223 -0.018 0.000 2.312 119 L HA 0.769 5.109 4.340 0.000 0.000 0.281 119 L C -0.013 176.845 176.870 -0.020 0.000 1.070 119 L CA -0.296 54.535 54.840 -0.016 0.000 0.805 119 L CB 1.508 43.558 42.059 -0.014 0.000 1.174 119 L HN 0.751 nan 8.230 nan 0.000 0.434 120 T N -0.193 114.350 114.554 -0.017 0.000 2.900 120 T HA 0.676 5.026 4.350 0.000 0.000 0.303 120 T C -0.931 173.761 174.700 -0.013 0.000 1.142 120 T CA -0.948 61.141 62.100 -0.019 0.000 1.007 120 T CB 2.428 71.284 68.868 -0.020 0.000 1.156 120 T HN 0.369 nan 8.240 nan 0.000 0.490 121 K N 1.289 121.682 120.400 -0.012 0.000 2.482 121 K HA 0.452 4.772 4.320 0.000 0.000 0.251 121 K C -0.993 175.605 176.600 -0.004 0.000 0.936 121 K CA -0.409 55.874 56.287 -0.007 0.000 0.791 121 K CB 1.921 34.417 32.500 -0.006 0.000 1.213 121 K HN 0.772 nan 8.250 nan 0.000 0.428 122 E N 4.152 124.351 120.200 -0.002 0.000 2.259 122 E HA 0.333 4.683 4.350 0.000 0.000 0.281 122 E C -0.273 176.329 176.600 0.004 0.000 1.027 122 E CA -0.337 56.065 56.400 0.003 0.000 0.838 122 E CB 0.958 30.660 29.700 0.003 0.000 1.066 122 E HN 0.392 nan 8.360 nan 0.000 0.401 123 L N 0.963 122.190 121.223 0.007 0.000 2.177 123 L HA 0.538 4.878 4.340 0.000 0.000 0.255 123 L C 1.243 178.117 176.870 0.007 0.000 1.065 123 L CA -0.736 54.108 54.840 0.005 0.000 0.982 123 L CB 0.624 42.686 42.059 0.005 0.000 1.559 123 L HN 0.832 nan 8.230 nan 0.000 0.492 124 G N 0.489 109.291 108.800 0.003 0.000 2.684 124 G HA2 -0.362 3.598 3.960 0.000 0.000 0.332 124 G HA3 -0.362 3.598 3.960 0.000 0.000 0.332 124 G C 0.235 175.135 174.900 0.000 0.000 1.306 124 G CA 0.523 45.623 45.100 -0.000 0.000 1.002 124 G HN 0.689 nan 8.290 nan 0.000 0.545 125 S N 0.301 116.001 115.700 0.000 0.000 2.499 125 S HA 0.485 4.955 4.470 0.000 0.000 0.275 125 S C 1.058 175.664 174.600 0.010 0.000 1.257 125 S CA -0.018 58.182 58.200 0.001 0.000 1.050 125 S CB 0.580 63.777 63.200 -0.006 0.000 0.937 125 S HN 0.529 nan 8.310 nan 0.000 0.490 126 R N 3.772 124.276 120.500 0.007 0.000 3.732 126 R HA 0.140 4.480 4.340 0.000 0.000 0.258 126 R C 0.303 176.608 176.300 0.009 0.000 1.661 126 R CA -0.207 55.899 56.100 0.009 0.000 1.424 126 R CB -0.326 29.977 30.300 0.005 0.000 1.308 126 R HN 0.565 nan 8.270 nan 0.000 0.634 127 N N 1.809 120.517 118.700 0.013 0.000 2.405 127 N HA 0.013 4.753 4.740 0.000 0.000 0.260 127 N C -1.884 173.634 175.510 0.013 0.000 1.152 127 N CA -1.583 51.474 53.050 0.012 0.000 0.948 127 N CB 1.220 39.713 38.487 0.011 0.000 1.111 127 N HN -0.072 nan 8.380 nan 0.000 0.485 128 P HA -0.266 nan 4.420 nan 0.000 0.209 128 P C 1.631 178.917 177.300 -0.023 0.000 1.080 128 P CA 1.585 64.674 63.100 -0.017 0.000 0.971 128 P CB 0.124 31.807 31.700 -0.029 0.000 0.768 129 I N -1.319 119.213 120.570 -0.064 0.000 2.178 129 I HA -0.395 3.775 4.170 0.000 0.000 0.243 129 I C 2.009 178.169 176.117 0.072 0.000 1.019 129 I CA 2.058 63.303 61.300 -0.093 0.000 1.294 129 I CB -0.799 37.110 38.000 -0.151 0.000 0.996 129 I HN 0.099 nan 8.210 nan 0.000 0.415 130 N N 0.163 118.920 118.700 0.096 0.000 2.333 130 N HA -0.030 4.710 4.740 0.000 0.000 0.178 130 N C 1.859 177.501 175.510 0.221 0.000 1.018 130 N CA 0.929 54.129 53.050 0.250 0.000 0.882 130 N CB -0.063 38.558 38.487 0.223 0.000 0.984 130 N HN 0.263 nan 8.380 nan 0.000 0.434 131 I N 1.892 122.527 120.570 0.108 0.000 2.208 131 I HA -0.218 3.952 4.170 0.000 0.000 0.245 131 I C 2.328 178.463 176.117 0.029 0.000 1.097 131 I CA 0.703 62.041 61.300 0.064 0.000 1.363 131 I CB -1.321 36.695 38.000 0.027 0.000 1.051 131 I HN 0.001 nan 8.210 nan 0.000 0.413 132 A N 0.344 123.170 122.820 0.010 0.000 1.829 132 A HA -0.281 4.039 4.320 0.000 0.000 0.216 132 A C 2.252 179.778 177.584 -0.095 0.000 1.207 132 A CA 1.670 53.675 52.037 -0.053 0.000 0.622 132 A CB -1.506 17.448 19.000 -0.078 0.000 0.846 132 A HN 0.360 nan 8.150 nan 0.000 0.447 133 Y N 0.146 120.288 120.300 -0.263 0.000 2.219 133 Y HA -0.267 4.283 4.550 0.000 0.000 0.283 133 Y C 2.878 178.454 175.900 -0.540 0.000 1.191 133 Y CA 1.337 59.133 58.100 -0.507 0.000 1.199 133 Y CB -0.564 37.384 38.460 -0.854 0.000 0.972 133 Y HN 0.374 nan 8.280 nan 0.000 0.527 134 A N -0.637 122.103 122.820 -0.133 0.000 1.858 134 A HA -0.210 4.110 4.320 0.000 0.000 0.216 134 A C 2.317 179.866 177.584 -0.058 0.000 1.190 134 A CA 2.316 54.342 52.037 -0.018 0.000 0.617 134 A CB -1.301 17.771 19.000 0.119 0.000 0.827 134 A HN 0.421 nan 8.150 nan 0.000 0.443 135 T N 0.702 115.217 114.554 -0.064 0.000 2.653 135 T HA -0.254 4.096 4.350 0.000 0.000 0.268 135 T C 1.971 176.612 174.700 -0.097 0.000 1.035 135 T CA 1.884 63.941 62.100 -0.071 0.000 1.154 135 T CB -0.409 68.414 68.868 -0.074 0.000 0.862 135 T HN 0.326 nan 8.240 nan 0.000 0.441 136 M N 1.359 120.871 119.600 -0.147 0.000 2.352 136 M HA -0.141 4.339 4.480 0.000 0.000 0.260 136 M C 2.337 178.570 176.300 -0.112 0.000 1.068 136 M CA 1.663 56.869 55.300 -0.157 0.000 1.082 136 M CB -1.431 31.025 32.600 -0.240 0.000 1.262 136 M HN 0.163 nan 8.290 nan 0.000 0.444 137 E N 0.123 120.255 120.200 -0.114 0.000 2.187 137 E HA -0.166 4.184 4.350 0.000 0.000 0.199 137 E C 2.013 178.596 176.600 -0.028 0.000 1.004 137 E CA 1.573 57.940 56.400 -0.055 0.000 0.813 137 E CB -0.296 29.388 29.700 -0.026 0.000 0.736 137 E HN 0.538 nan 8.360 nan 0.000 0.468 138 A N 1.083 123.881 122.820 -0.036 0.000 1.835 138 A HA -0.176 4.144 4.320 0.000 0.000 0.215 138 A C 2.432 179.993 177.584 -0.039 0.000 1.199 138 A CA 1.453 53.469 52.037 -0.034 0.000 0.615 138 A CB -0.946 18.027 19.000 -0.044 0.000 0.838 138 A HN 0.210 nan 8.150 nan 0.000 0.444 139 L N -1.128 120.065 121.223 -0.051 0.000 1.971 139 L HA -0.245 4.095 4.340 0.000 0.000 0.215 139 L C 2.723 179.578 176.870 -0.024 0.000 1.072 139 L CA 2.031 56.845 54.840 -0.043 0.000 0.758 139 L CB -0.629 41.395 42.059 -0.058 0.000 0.889 139 L HN 0.459 nan 8.230 nan 0.000 0.433 140 R N 0.202 120.680 120.500 -0.036 0.000 2.350 140 R HA -0.206 4.134 4.340 0.000 0.000 0.246 140 R C 1.153 177.454 176.300 0.002 0.000 1.182 140 R CA 1.241 57.326 56.100 -0.025 0.000 1.030 140 R CB -0.018 30.259 30.300 -0.039 0.000 0.861 140 R HN 0.519 nan 8.270 nan 0.000 0.483 141 Q N 0.113 119.923 119.800 0.017 0.000 2.182 141 Q HA 0.224 4.564 4.340 0.000 0.000 0.270 141 Q C -0.948 175.123 176.000 0.117 0.000 0.861 141 Q CA -0.222 55.612 55.803 0.052 0.000 1.098 141 Q CB 0.863 29.631 28.738 0.049 0.000 1.188 141 Q HN 0.265 nan 8.270 nan 0.000 0.464 142 L N 1.273 122.562 121.223 0.111 0.000 2.309 142 L HA 0.534 4.874 4.340 0.000 0.000 0.282 142 L C 0.013 176.975 176.870 0.153 0.000 1.036 142 L CA -0.648 54.331 54.840 0.231 0.000 0.806 142 L CB 0.858 42.991 42.059 0.122 0.000 1.220 142 L HN 0.017 nan 8.230 nan 0.000 0.429 143 R N 1.026 121.595 120.500 0.116 0.000 2.867 143 R HA 0.709 5.049 4.340 0.000 0.000 0.268 143 R C -0.637 175.602 176.300 -0.102 0.000 1.014 143 R CA -0.753 55.300 56.100 -0.078 0.000 0.946 143 R CB 2.114 32.305 30.300 -0.183 0.000 1.208 143 R HN 0.710 nan 8.270 nan 0.000 0.477 144 T N -3.493 111.017 114.554 -0.074 0.000 2.903 144 T HA 0.293 4.643 4.350 0.000 0.000 0.299 144 T C 0.917 175.584 174.700 -0.055 0.000 1.093 144 T CA -0.935 61.136 62.100 -0.049 0.000 1.002 144 T CB 2.612 71.470 68.868 -0.016 0.000 1.127 144 T HN 0.584 nan 8.240 nan 0.000 0.488 145 K N 1.017 121.391 120.400 -0.044 0.000 2.097 145 K HA -0.253 4.067 4.320 0.000 0.000 0.214 145 K C 2.173 178.754 176.600 -0.032 0.000 1.052 145 K CA 2.122 58.386 56.287 -0.039 0.000 0.932 145 K CB -0.885 31.600 32.500 -0.024 0.000 0.716 145 K HN 0.744 nan 8.250 nan 0.000 0.455 146 A N 2.360 125.166 122.820 -0.024 0.000 1.844 146 A HA -0.243 4.077 4.320 0.000 0.000 0.214 146 A C 1.628 179.199 177.584 -0.022 0.000 1.217 146 A CA 2.365 54.391 52.037 -0.019 0.000 0.644 146 A CB -1.279 17.713 19.000 -0.013 0.000 0.850 146 A HN 0.717 nan 8.150 nan 0.000 0.456 147 D N -0.473 119.913 120.400 -0.023 0.000 2.411 147 D HA -0.041 4.599 4.640 0.000 0.000 0.226 147 D C 1.263 177.544 176.300 -0.032 0.000 0.988 147 D CA 1.097 55.083 54.000 -0.023 0.000 0.938 147 D CB -0.538 40.250 40.800 -0.019 0.000 0.883 147 D HN 0.193 nan 8.370 nan 0.000 0.525 148 V N 1.177 121.066 119.914 -0.041 0.000 2.326 148 V HA -0.143 3.977 4.120 0.000 0.000 0.238 148 V C 2.380 178.454 176.094 -0.033 0.000 1.038 148 V CA 1.578 63.849 62.300 -0.048 0.000 1.032 148 V CB -0.597 31.185 31.823 -0.068 0.000 0.675 148 V HN 0.345 nan 8.190 nan 0.000 0.467 149 E N 1.116 121.299 120.200 -0.029 0.000 2.516 149 E HA -0.233 4.117 4.350 0.000 0.000 0.199 149 E C 2.081 178.671 176.600 -0.016 0.000 1.069 149 E CA 0.712 57.100 56.400 -0.021 0.000 0.876 149 E CB -0.347 29.342 29.700 -0.018 0.000 0.843 149 E HN 0.525 nan 8.360 nan 0.000 0.530 150 R N 1.428 121.917 120.500 -0.017 0.000 2.096 150 R HA -0.076 4.264 4.340 0.000 0.000 0.235 150 R C 2.088 178.381 176.300 -0.012 0.000 1.127 150 R CA 1.166 57.259 56.100 -0.013 0.000 0.968 150 R CB -0.147 30.145 30.300 -0.013 0.000 0.861 150 R HN 0.275 nan 8.270 nan 0.000 0.440 151 L N 0.030 121.245 121.223 -0.014 0.000 2.492 151 L HA 0.087 4.427 4.340 0.000 0.000 0.223 151 L C 1.033 177.896 176.870 -0.010 0.000 1.132 151 L CA 0.502 55.335 54.840 -0.011 0.000 0.850 151 L CB -0.044 42.007 42.059 -0.013 0.000 0.966 151 L HN 0.054 nan 8.230 nan 0.000 0.454 152 R N 0.131 120.624 120.500 -0.012 0.000 3.311 152 R HA 0.169 4.509 4.340 0.000 0.000 0.332 152 R C 0.653 176.948 176.300 -0.009 0.000 1.317 152 R CA -0.339 55.755 56.100 -0.010 0.000 1.192 152 R CB 0.381 30.673 30.300 -0.012 0.000 1.454 152 R HN 0.111 nan 8.270 nan 0.000 0.605 153 K N 0.657 121.053 120.400 -0.007 0.000 2.916 153 K HA 0.236 4.556 4.320 0.000 0.000 0.183 153 K C 0.854 177.451 176.600 -0.005 0.000 1.138 153 K CA 0.657 56.941 56.287 -0.006 0.000 1.346 153 K CB -0.111 32.386 32.500 -0.005 0.000 1.866 153 K HN 0.392 nan 8.250 nan 0.000 0.503 154 G N 0.143 108.941 108.800 -0.004 0.000 2.328 154 G HA2 0.363 4.323 3.960 0.000 0.000 0.244 154 G HA3 0.363 4.323 3.960 0.000 0.000 0.244 154 G C -0.420 174.479 174.900 -0.002 0.000 1.317 154 G CA 0.371 45.469 45.100 -0.003 0.000 1.261 154 G HN 0.631 nan 8.290 nan 0.000 0.648 155 E N 0.000 120.199 120.200 -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