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 2uuc_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 0.000 176.350 176.300 0.083 0.000 2.045 5 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 5 D CB 0.000 40.683 40.800 -0.196 0.000 0.688 6 F N 1.112 121.059 119.950 -0.005 0.000 2.450 6 F HA 0.326 4.853 4.527 0.000 0.000 0.339 6 F C 1.163 176.960 175.800 -0.005 0.000 1.146 6 F CA -0.122 57.874 58.000 -0.007 0.000 1.267 6 F CB 1.045 40.041 39.000 -0.008 0.000 1.178 6 F HN 0.176 nan 8.300 nan 0.000 0.585 7 E N 2.228 122.535 120.200 0.179 0.000 2.212 7 E HA 0.252 4.602 4.350 0.000 0.000 0.268 7 E C -1.485 175.134 176.600 0.032 0.000 0.902 7 E CA -0.713 55.735 56.400 0.080 0.000 0.779 7 E CB 1.625 31.353 29.700 0.048 0.000 1.172 7 E HN 0.668 nan 8.360 nan 0.000 0.409 8 E N 3.948 124.166 120.200 0.029 0.000 2.256 8 E HA 0.424 4.774 4.350 0.000 0.000 0.268 8 E C -1.212 175.392 176.600 0.006 0.000 0.877 8 E CA -1.044 55.361 56.400 0.008 0.000 0.757 8 E CB 2.303 32.019 29.700 0.027 0.000 1.183 8 E HN 0.171 nan 8.360 nan 0.000 0.418 9 K N 3.779 124.175 120.400 -0.006 0.000 2.318 9 K HA 0.415 4.735 4.320 0.000 0.000 0.249 9 K C -0.790 175.812 176.600 0.004 0.000 0.942 9 K CA -1.080 55.206 56.287 -0.001 0.000 0.808 9 K CB 1.764 34.259 32.500 -0.008 0.000 1.189 9 K HN 0.804 nan 8.250 nan 0.000 0.428 10 M N 4.749 124.359 119.600 0.015 0.000 2.129 10 M HA 0.250 4.730 4.480 0.000 0.000 0.348 10 M C 0.107 176.423 176.300 0.026 0.000 1.116 10 M CA -0.621 54.697 55.300 0.029 0.000 1.022 10 M CB 0.976 33.602 32.600 0.043 0.000 1.599 10 M HN 0.514 nan 8.290 nan 0.000 0.449 11 I N 3.657 124.242 120.570 0.024 0.000 2.142 11 I HA -0.033 4.137 4.170 0.000 0.000 0.240 11 I C 0.828 176.966 176.117 0.036 0.000 1.078 11 I CA 1.222 62.532 61.300 0.016 0.000 1.343 11 I CB -1.014 36.984 38.000 -0.003 0.000 1.046 11 I HN 0.821 nan 8.210 nan 0.000 0.405 12 L N -0.401 120.863 121.223 0.068 0.000 2.866 12 L HA 0.503 4.843 4.340 0.000 0.000 0.262 12 L C -1.401 175.554 176.870 0.141 0.000 0.986 12 L CA -1.208 53.684 54.840 0.087 0.000 0.925 12 L CB 1.403 43.505 42.059 0.071 0.000 1.484 12 L HN 0.100 nan 8.230 nan 0.000 0.414 13 I N 0.275 120.930 120.570 0.142 0.000 2.647 13 I HA 0.925 5.095 4.170 0.000 0.000 0.295 13 I C -0.428 175.803 176.117 0.191 0.000 1.078 13 I CA -0.423 60.990 61.300 0.188 0.000 1.048 13 I CB 2.214 40.310 38.000 0.160 0.000 1.239 13 I HN 0.957 nan 8.210 nan 0.000 0.421 14 R N 3.455 124.090 120.500 0.225 0.000 2.799 14 R HA 0.675 5.015 4.340 0.000 0.000 0.270 14 R C -1.251 175.116 176.300 0.112 0.000 1.010 14 R CA -1.067 55.131 56.100 0.163 0.000 0.916 14 R CB 1.702 32.084 30.300 0.136 0.000 1.228 14 R HN 0.782 nan 8.270 nan 0.000 0.469 15 R N 1.831 122.322 120.500 -0.016 0.000 2.320 15 R HA 0.222 4.562 4.340 0.000 0.000 0.319 15 R C -0.675 175.547 176.300 -0.131 0.000 0.969 15 R CA -0.282 55.638 56.100 -0.300 0.000 0.857 15 R CB 1.301 31.346 30.300 -0.425 0.000 1.160 15 R HN 0.912 nan 8.270 nan 0.000 0.491 16 T N 0.624 115.109 114.554 -0.116 0.000 2.788 16 T HA 0.748 5.098 4.350 0.000 0.000 0.280 16 T C -0.005 174.680 174.700 -0.025 0.000 0.984 16 T CA -0.559 61.524 62.100 -0.029 0.000 0.972 16 T CB 1.672 70.538 68.868 -0.004 0.000 1.039 16 T HN 0.583 nan 8.240 nan 0.000 0.530 17 A N 1.097 123.885 122.820 -0.053 0.000 2.547 17 A HA 0.709 5.029 4.320 0.000 0.000 0.297 17 A C -0.407 177.078 177.584 -0.164 0.000 1.056 17 A CA -1.276 50.654 52.037 -0.178 0.000 0.688 17 A CB 1.365 20.216 19.000 -0.248 0.000 1.282 17 A HN 1.178 nan 8.150 nan 0.000 0.400 18 R N 1.980 122.360 120.500 -0.201 0.000 2.711 18 R HA 0.832 5.172 4.340 0.000 0.000 0.284 18 R C -0.928 175.274 176.300 -0.164 0.000 0.968 18 R CA -0.843 55.175 56.100 -0.136 0.000 0.924 18 R CB 1.163 31.407 30.300 -0.093 0.000 1.162 18 R HN 0.512 nan 8.270 nan 0.000 0.465 19 M N 2.094 121.625 119.600 -0.115 0.000 2.314 19 M HA 0.316 4.796 4.480 0.000 0.000 0.342 19 M C -0.279 175.973 176.300 -0.081 0.000 1.171 19 M CA -0.182 55.055 55.300 -0.105 0.000 1.098 19 M CB 1.391 33.946 32.600 -0.076 0.000 1.559 19 M HN 0.751 nan 8.290 nan 0.000 0.459 20 Q N 1.281 121.036 119.800 -0.075 0.000 2.435 20 Q HA 0.550 4.890 4.340 0.000 0.000 0.282 20 Q C -1.616 174.359 176.000 -0.042 0.000 1.020 20 Q CA -0.565 55.206 55.803 -0.052 0.000 0.820 20 Q CB 2.197 30.903 28.738 -0.052 0.000 1.436 20 Q HN 0.827 nan 8.270 nan 0.000 0.395 21 A N 0.863 123.665 122.820 -0.029 0.000 2.558 21 A HA 0.367 4.687 4.320 0.000 0.000 0.262 21 A C 1.168 178.739 177.584 -0.021 0.000 1.049 21 A CA 1.662 53.686 52.037 -0.022 0.000 0.804 21 A CB -1.290 17.701 19.000 -0.015 0.000 0.957 21 A HN 1.637 nan 8.150 nan 0.000 0.520 22 G N 1.110 109.899 108.800 -0.020 0.000 2.195 22 G HA2 0.361 4.321 3.960 0.000 0.000 0.224 22 G HA3 0.361 4.321 3.960 0.000 0.000 0.224 22 G C 1.224 176.112 174.900 -0.020 0.000 0.990 22 G CA 0.512 45.603 45.100 -0.015 0.000 0.639 22 G HN 3.024 nan 8.290 nan 0.000 0.514 23 G N -1.153 107.624 108.800 -0.038 0.000 2.368 23 G HA2 0.483 4.443 3.960 0.000 0.000 0.302 23 G HA3 0.483 4.443 3.960 0.000 0.000 0.302 23 G C -0.712 174.118 174.900 -0.117 0.000 1.329 23 G CA -0.264 44.803 45.100 -0.054 0.000 0.935 23 G HN 0.653 nan 8.290 nan 0.000 0.590 24 R N 0.024 120.417 120.500 -0.178 0.000 2.490 24 R HA 0.600 4.940 4.340 0.000 0.000 0.278 24 R C -0.152 175.820 176.300 -0.547 0.000 1.069 24 R CA -0.266 55.599 56.100 -0.392 0.000 1.080 24 R CB 0.963 30.943 30.300 -0.534 0.000 1.030 24 R HN 0.454 nan 8.270 nan 0.000 0.491 25 R N 2.658 122.802 120.500 -0.595 0.000 2.483 25 R HA 0.275 4.615 4.340 0.000 0.000 0.303 25 R C -0.878 175.129 176.300 -0.489 0.000 0.987 25 R CA -0.517 55.323 56.100 -0.433 0.000 0.881 25 R CB 1.165 31.361 30.300 -0.173 0.000 1.177 25 R HN 0.376 nan 8.270 nan 0.000 0.451 26 F N 1.435 121.356 119.950 -0.048 0.000 2.368 26 F HA 0.564 5.091 4.527 0.000 0.000 0.315 26 F C 1.045 176.761 175.800 -0.141 0.000 1.145 26 F CA -0.502 57.416 58.000 -0.136 0.000 1.095 26 F CB 0.748 39.630 39.000 -0.196 0.000 1.286 26 F HN 0.159 nan 8.300 nan 0.000 0.530 27 R N -0.132 120.301 120.500 -0.112 0.000 2.716 27 R HA 0.541 4.881 4.340 0.000 0.000 0.271 27 R C -2.117 173.902 176.300 -0.467 0.000 1.028 27 R CA -1.024 55.012 56.100 -0.106 0.000 0.883 27 R CB 2.137 32.431 30.300 -0.010 0.000 1.250 27 R HN 0.454 nan 8.270 nan 0.000 0.465 28 F N -0.534 119.455 119.950 0.065 0.000 2.540 28 F HA 0.572 5.099 4.527 0.000 0.000 0.317 28 F C 0.630 176.435 175.800 0.008 0.000 1.104 28 F CA -0.731 57.300 58.000 0.052 0.000 0.913 28 F CB 2.426 41.449 39.000 0.038 0.000 1.170 28 F HN 0.539 nan 8.300 nan 0.000 0.450 29 G N 0.932 109.849 108.800 0.195 0.000 2.415 29 G HA2 0.708 4.668 3.960 0.000 0.000 0.327 29 G HA3 0.708 4.668 3.960 0.000 0.000 0.327 29 G C -1.675 173.360 174.900 0.226 0.000 1.182 29 G CA -0.888 44.259 45.100 0.078 0.000 0.924 29 G HN 0.877 nan 8.290 nan 0.000 0.470 30 A N 2.668 125.550 122.820 0.104 0.000 2.356 30 A HA 0.712 5.032 4.320 0.000 0.000 0.310 30 A C -0.800 176.994 177.584 0.349 0.000 1.075 30 A CA -0.573 51.591 52.037 0.213 0.000 0.746 30 A CB 1.444 20.514 19.000 0.116 0.000 1.221 30 A HN 0.668 nan 8.150 nan 0.000 0.443 31 L N 3.660 125.089 121.223 0.344 0.000 2.272 31 L HA 0.623 4.963 4.340 0.000 0.000 0.289 31 L C -1.226 175.721 176.870 0.127 0.000 1.032 31 L CA -0.455 54.550 54.840 0.275 0.000 0.810 31 L CB 1.397 43.532 42.059 0.127 0.000 1.205 31 L HN 0.504 nan 8.230 nan 0.000 0.422 32 V N 5.172 125.140 119.914 0.091 0.000 2.638 32 V HA 0.426 4.546 4.120 0.000 0.000 0.306 32 V C -0.078 176.013 176.094 -0.006 0.000 1.052 32 V CA -0.640 61.687 62.300 0.044 0.000 0.885 32 V CB 2.525 34.385 31.823 0.062 0.000 0.999 32 V HN 0.443 nan 8.190 nan 0.000 0.424 33 V N 4.645 124.541 119.914 -0.030 0.000 2.716 33 V HA 0.743 4.863 4.120 0.000 0.000 0.304 33 V C -0.285 175.763 176.094 -0.076 0.000 1.053 33 V CA -0.654 61.604 62.300 -0.070 0.000 0.984 33 V CB 1.934 33.713 31.823 -0.074 0.000 1.021 33 V HN 0.608 nan 8.190 nan 0.000 0.467 34 V N 2.001 121.833 119.914 -0.137 0.000 2.789 34 V HA 0.897 5.017 4.120 0.000 0.000 0.300 34 V C -0.186 175.681 176.094 -0.378 0.000 1.184 34 V CA 0.589 62.779 62.300 -0.183 0.000 0.930 34 V CB 1.730 33.474 31.823 -0.131 0.000 1.041 34 V HN 1.210 nan 8.190 nan 0.000 0.430 35 G N 3.528 112.120 108.800 -0.346 0.000 2.692 35 G HA2 0.544 4.504 3.960 0.000 0.000 0.291 35 G HA3 0.544 4.504 3.960 0.000 0.000 0.291 35 G C -0.588 174.197 174.900 -0.193 0.000 1.423 35 G CA 0.140 44.980 45.100 -0.434 0.000 0.843 35 G HN 0.805 nan 8.290 nan 0.000 0.486 36 D N -1.052 119.302 120.400 -0.077 0.000 2.342 36 D HA 0.031 4.671 4.640 0.000 0.000 0.221 36 D C 1.062 177.402 176.300 0.067 0.000 1.101 36 D CA -0.521 53.582 54.000 0.172 0.000 0.837 36 D CB 0.065 41.069 40.800 0.339 0.000 0.938 36 D HN 0.432 nan 8.370 nan 0.000 0.508 37 R N -0.206 120.296 120.500 0.003 0.000 3.627 37 R HA -0.221 4.119 4.340 0.000 0.000 0.281 37 R C -0.397 175.907 176.300 0.006 0.000 1.140 37 R CA 0.773 56.871 56.100 -0.002 0.000 0.761 37 R CB -2.708 27.597 30.300 0.008 0.000 1.181 37 R HN 0.523 nan 8.270 nan 0.000 0.472 38 Q N -0.832 118.975 119.800 0.011 0.000 2.147 38 Q HA 0.251 4.591 4.340 0.000 0.000 0.287 38 Q C 0.592 176.596 176.000 0.007 0.000 0.863 38 Q CA 0.300 56.112 55.803 0.016 0.000 1.073 38 Q CB 1.558 30.317 28.738 0.036 0.000 1.298 38 Q HN 0.496 nan 8.270 nan 0.000 0.411 39 G N 1.806 110.598 108.800 -0.014 0.000 2.132 39 G HA2 -0.271 3.689 3.960 0.000 0.000 0.228 39 G HA3 -0.271 3.689 3.960 0.000 0.000 0.228 39 G C -0.121 174.762 174.900 -0.029 0.000 1.000 39 G CA -0.296 44.790 45.100 -0.023 0.000 0.693 39 G HN 0.222 nan 8.290 nan 0.000 0.515 40 R N -0.302 120.170 120.500 -0.047 0.000 2.507 40 R HA 0.565 4.905 4.340 0.000 0.000 0.298 40 R C -0.227 175.935 176.300 -0.231 0.000 1.087 40 R CA -0.289 55.759 56.100 -0.086 0.000 0.917 40 R CB 2.217 32.525 30.300 0.013 0.000 1.173 40 R HN 0.524 nan 8.270 nan 0.000 0.472 41 V N -1.015 118.769 119.914 -0.217 0.000 3.102 41 V HA 0.983 5.103 4.120 0.000 0.000 0.312 41 V C -0.069 175.883 176.094 -0.236 0.000 1.135 41 V CA -1.092 61.048 62.300 -0.267 0.000 1.022 41 V CB 2.270 33.983 31.823 -0.183 0.000 1.056 41 V HN 0.728 nan 8.190 nan 0.000 0.436 42 G N 1.075 109.729 108.800 -0.243 0.000 2.731 42 G HA2 0.632 4.592 3.960 0.000 0.000 0.298 42 G HA3 0.632 4.592 3.960 0.000 0.000 0.298 42 G C -1.836 172.973 174.900 -0.151 0.000 1.424 42 G CA -0.683 44.311 45.100 -0.176 0.000 1.029 42 G HN 0.850 nan 8.290 nan 0.000 0.518 43 L N 1.617 122.752 121.223 -0.148 0.000 2.317 43 L HA 0.851 5.191 4.340 0.000 0.000 0.281 43 L C 0.209 177.012 176.870 -0.111 0.000 1.024 43 L CA -0.709 54.029 54.840 -0.170 0.000 0.810 43 L CB 1.853 43.731 42.059 -0.301 0.000 1.240 43 L HN 0.702 nan 8.230 nan 0.000 0.427 44 G N 3.208 111.984 108.800 -0.041 0.000 2.719 44 G HA2 0.452 4.412 3.960 0.000 0.000 0.298 44 G HA3 0.452 4.412 3.960 0.000 0.000 0.298 44 G C -2.002 172.997 174.900 0.164 0.000 1.433 44 G CA -0.290 44.855 45.100 0.076 0.000 1.034 44 G HN 0.358 nan 8.290 nan 0.000 0.517 45 F N 3.160 123.094 119.950 -0.027 0.000 2.366 45 F HA 0.718 5.245 4.527 0.000 0.000 0.366 45 F C 0.301 176.118 175.800 0.027 0.000 1.096 45 F CA -1.364 56.641 58.000 0.009 0.000 1.060 45 F CB 1.476 40.495 39.000 0.032 0.000 1.282 45 F HN 0.584 nan 8.300 nan 0.000 0.450 46 G N 4.566 113.217 108.800 -0.247 0.000 2.420 46 G HA2 0.630 4.590 3.960 0.000 0.000 0.331 46 G HA3 0.630 4.590 3.960 0.000 0.000 0.331 46 G C -1.581 173.118 174.900 -0.336 0.000 1.168 46 G CA -0.852 44.159 45.100 -0.148 0.000 0.936 46 G HN 0.491 nan 8.290 nan 0.000 0.479 47 K N -0.143 120.131 120.400 -0.209 0.000 2.422 47 K HA 0.806 5.126 4.320 0.000 0.000 0.251 47 K C -0.400 176.206 176.600 0.010 0.000 0.933 47 K CA -0.361 55.841 56.287 -0.141 0.000 0.798 47 K CB 2.616 34.995 32.500 -0.200 0.000 1.238 47 K HN 0.844 nan 8.250 nan 0.000 0.428 48 A N 2.263 125.133 122.820 0.084 0.000 2.610 48 A HA 0.550 4.870 4.320 0.000 0.000 0.291 48 A C -2.469 175.241 177.584 0.210 0.000 1.086 48 A CA -1.307 50.796 52.037 0.111 0.000 0.677 48 A CB 0.827 19.871 19.000 0.073 0.000 1.278 48 A HN 0.470 nan 8.150 nan 0.000 0.414 49 P HA -0.036 nan 4.420 nan 0.000 0.221 49 P C 0.018 177.494 177.300 0.294 0.000 1.145 49 P CA 1.649 64.888 63.100 0.231 0.000 0.795 49 P CB 0.394 32.173 31.700 0.131 0.000 0.775 50 E N -2.119 118.150 120.200 0.116 0.000 2.275 50 E HA 0.174 4.524 4.350 0.000 0.000 0.270 50 E C 0.844 177.266 176.600 -0.297 0.000 0.882 50 E CA -0.593 55.699 56.400 -0.179 0.000 0.758 50 E CB 0.957 30.577 29.700 -0.135 0.000 1.195 50 E HN -0.366 nan 8.360 nan 0.000 0.419 51 V N 5.796 125.270 119.914 -0.733 0.000 2.242 51 V HA -0.293 3.827 4.120 0.000 0.000 0.257 51 V C -1.108 174.887 176.094 -0.165 0.000 1.073 51 V CA 2.675 64.728 62.300 -0.412 0.000 1.058 51 V CB -1.464 30.087 31.823 -0.454 0.000 0.664 51 V HN 0.663 nan 8.190 nan 0.000 0.451 52 P HA -0.182 nan 4.420 nan 0.000 0.208 52 P C 1.990 179.260 177.300 -0.049 0.000 1.189 52 P CA 1.940 64.989 63.100 -0.085 0.000 0.931 52 P CB -0.310 31.338 31.700 -0.086 0.000 0.783 53 L N -3.324 117.871 121.223 -0.046 0.000 2.261 53 L HA -0.082 4.258 4.340 0.000 0.000 0.216 53 L C 2.203 179.074 176.870 0.002 0.000 1.114 53 L CA 1.792 56.618 54.840 -0.022 0.000 0.777 53 L CB -1.661 40.386 42.059 -0.021 0.000 0.910 53 L HN -0.126 nan 8.230 nan 0.000 0.440 54 A N 0.982 123.804 122.820 0.005 0.000 1.855 54 A HA -0.083 4.237 4.320 0.000 0.000 0.215 54 A C 2.343 179.951 177.584 0.039 0.000 1.191 54 A CA 1.982 54.040 52.037 0.036 0.000 0.613 54 A CB -0.995 18.047 19.000 0.070 0.000 0.829 54 A HN 0.217 nan 8.150 nan 0.000 0.442 55 V N 0.428 120.358 119.914 0.028 0.000 2.255 55 V HA -0.352 3.768 4.120 0.000 0.000 0.247 55 V C 2.775 178.898 176.094 0.049 0.000 1.051 55 V CA 2.415 64.740 62.300 0.041 0.000 1.018 55 V CB -0.969 30.868 31.823 0.022 0.000 0.641 55 V HN 0.783 nan 8.190 nan 0.000 0.445 56 Q N 0.369 120.186 119.800 0.028 0.000 2.045 56 Q HA -0.338 4.002 4.340 0.000 0.000 0.206 56 Q C 2.412 178.445 176.000 0.054 0.000 0.991 56 Q CA 2.563 58.383 55.803 0.028 0.000 0.851 56 Q CB -0.232 28.503 28.738 -0.004 0.000 0.911 56 Q HN 0.621 nan 8.270 nan 0.000 0.418 57 K N -0.445 119.986 120.400 0.052 0.000 2.103 57 K HA -0.175 4.145 4.320 0.000 0.000 0.207 57 K C 1.994 178.715 176.600 0.202 0.000 1.048 57 K CA 1.118 57.454 56.287 0.083 0.000 0.930 57 K CB -0.224 32.342 32.500 0.110 0.000 0.716 57 K HN 0.327 nan 8.250 nan 0.000 0.444 58 A N 0.804 123.735 122.820 0.186 0.000 1.851 58 A HA -0.133 4.187 4.320 0.000 0.000 0.216 58 A C 2.370 180.066 177.584 0.186 0.000 1.195 58 A CA 2.133 54.298 52.037 0.213 0.000 0.622 58 A CB -1.509 17.571 19.000 0.133 0.000 0.831 58 A HN 0.533 nan 8.150 nan 0.000 0.444 59 G N -1.567 107.308 108.800 0.125 0.000 2.491 59 G HA2 -0.348 3.612 3.960 0.000 0.000 0.218 59 G HA3 -0.348 3.612 3.960 0.000 0.000 0.218 59 G C 1.555 176.513 174.900 0.096 0.000 1.180 59 G CA 1.476 46.635 45.100 0.098 0.000 0.774 59 G HN 0.621 nan 8.290 nan 0.000 0.562 60 Y N 0.658 120.940 120.300 -0.030 0.000 2.102 60 Y HA -0.265 4.285 4.550 0.000 0.000 0.280 60 Y C 2.590 178.433 175.900 -0.095 0.000 1.178 60 Y CA 1.782 59.819 58.100 -0.105 0.000 1.146 60 Y CB -0.542 37.777 38.460 -0.235 0.000 0.968 60 Y HN 0.274 nan 8.280 nan 0.000 0.504 61 Y N -0.257 119.982 120.300 -0.101 0.000 2.224 61 Y HA -0.145 4.405 4.550 0.000 0.000 0.289 61 Y C 2.671 178.485 175.900 -0.143 0.000 1.146 61 Y CA 1.016 59.019 58.100 -0.162 0.000 1.182 61 Y CB -1.249 37.208 38.460 -0.004 0.000 0.983 61 Y HN 0.261 nan 8.280 nan 0.000 0.524 62 A N 0.676 123.535 122.820 0.065 0.000 1.849 62 A HA -0.280 4.040 4.320 0.000 0.000 0.217 62 A C 2.285 179.843 177.584 -0.044 0.000 1.202 62 A CA 2.271 54.306 52.037 -0.004 0.000 0.629 62 A CB -0.795 18.198 19.000 -0.012 0.000 0.834 62 A HN 0.438 nan 8.150 nan 0.000 0.447 63 R N -1.079 119.402 120.500 -0.031 0.000 2.139 63 R HA -0.125 4.215 4.340 0.000 0.000 0.243 63 R C 2.241 178.526 176.300 -0.024 0.000 1.145 63 R CA 1.662 57.780 56.100 0.030 0.000 0.976 63 R CB -0.283 30.077 30.300 0.100 0.000 0.866 63 R HN 0.441 nan 8.270 nan 0.000 0.449 64 R N 0.507 120.927 120.500 -0.133 0.000 2.323 64 R HA -0.007 4.333 4.340 0.000 0.000 0.198 64 R C -0.102 176.174 176.300 -0.039 0.000 0.988 64 R CA 0.523 56.548 56.100 -0.124 0.000 1.041 64 R CB 0.040 30.192 30.300 -0.248 0.000 0.926 64 R HN 0.052 nan 8.270 nan 0.000 0.476 65 N N 0.027 118.710 118.700 -0.029 0.000 2.750 65 N HA 0.102 4.842 4.740 0.000 0.000 0.253 65 N C -1.259 174.225 175.510 -0.044 0.000 1.408 65 N CA -0.271 52.767 53.050 -0.020 0.000 0.780 65 N CB 0.470 38.952 38.487 -0.008 0.000 1.191 65 N HN -0.161 nan 8.380 nan 0.000 0.511 66 M N 1.247 120.828 119.600 -0.031 0.000 2.367 66 M HA 0.484 4.964 4.480 0.000 0.000 0.339 66 M C -0.467 175.807 176.300 -0.043 0.000 1.177 66 M CA -0.998 54.272 55.300 -0.052 0.000 1.068 66 M CB 1.565 34.156 32.600 -0.015 0.000 1.602 66 M HN -0.029 nan 8.290 nan 0.000 0.457 67 V N 1.694 121.570 119.914 -0.064 0.000 2.540 67 V HA 0.296 4.416 4.120 0.000 0.000 0.302 67 V C -0.378 175.688 176.094 -0.047 0.000 1.035 67 V CA -0.723 61.548 62.300 -0.050 0.000 0.873 67 V CB 2.086 33.873 31.823 -0.061 0.000 0.992 67 V HN 0.784 nan 8.190 nan 0.000 0.428 68 E N 3.344 123.528 120.200 -0.027 0.000 2.044 68 E HA 0.371 4.721 4.350 0.000 0.000 0.282 68 E C -0.843 175.739 176.600 -0.030 0.000 1.031 68 E CA -0.176 56.211 56.400 -0.021 0.000 0.824 68 E CB 1.156 30.853 29.700 -0.005 0.000 1.076 68 E HN 0.439 nan 8.360 nan 0.000 0.395 69 V N 8.230 128.121 119.914 -0.038 0.000 2.353 69 V HA 0.237 4.357 4.120 0.000 0.000 0.264 69 V C -1.785 174.283 176.094 -0.042 0.000 1.049 69 V CA -1.533 60.739 62.300 -0.047 0.000 0.896 69 V CB 0.879 32.669 31.823 -0.056 0.000 1.025 69 V HN 0.690 nan 8.190 nan 0.000 0.475 70 P HA 0.059 nan 4.420 nan 0.000 0.245 70 P C 0.052 177.322 177.300 -0.049 0.000 1.670 70 P CA 0.056 63.130 63.100 -0.043 0.000 1.146 70 P CB 0.053 31.723 31.700 -0.050 0.000 1.954 71 L N 1.734 122.935 121.223 -0.038 0.000 2.483 71 L HA 0.041 4.381 4.340 0.000 0.000 0.275 71 L C 1.227 178.080 176.870 -0.029 0.000 1.220 71 L CA 0.673 55.492 54.840 -0.035 0.000 0.833 71 L CB -0.053 41.991 42.059 -0.025 0.000 1.102 71 L HN 0.271 nan 8.230 nan 0.000 0.490 72 Q N 3.374 123.157 119.800 -0.028 0.000 3.147 72 Q HA 0.131 4.471 4.340 0.000 0.000 0.224 72 Q C -0.614 175.376 176.000 -0.016 0.000 0.901 72 Q CA -0.254 55.537 55.803 -0.020 0.000 0.729 72 Q CB 0.962 29.687 28.738 -0.022 0.000 1.363 72 Q HN 0.729 nan 8.270 nan 0.000 0.467 73 N N 1.191 119.884 118.700 -0.012 0.000 2.756 73 N HA -0.247 4.493 4.740 0.000 0.000 0.248 73 N C 0.532 176.035 175.510 -0.011 0.000 1.062 73 N CA 0.441 53.486 53.050 -0.009 0.000 0.696 73 N CB -0.588 37.895 38.487 -0.007 0.000 0.946 73 N HN 1.028 nan 8.380 nan 0.000 0.548 74 G N -1.218 107.574 108.800 -0.014 0.000 2.168 74 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 74 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 74 G C 0.157 175.045 174.900 -0.020 0.000 0.977 74 G CA 1.122 46.212 45.100 -0.015 0.000 0.659 74 G HN 0.711 nan 8.290 nan 0.000 0.533 75 T N -1.083 113.457 114.554 -0.023 0.000 2.742 75 T HA 0.711 5.061 4.350 0.000 0.000 0.282 75 T C -0.605 174.069 174.700 -0.043 0.000 1.025 75 T CA -0.522 61.562 62.100 -0.028 0.000 1.020 75 T CB 1.212 70.067 68.868 -0.020 0.000 1.317 75 T HN 0.278 nan 8.240 nan 0.000 0.538 76 I N 3.029 123.567 120.570 -0.054 0.000 2.488 76 I HA 0.382 4.552 4.170 0.000 0.000 0.299 76 I C -1.171 174.884 176.117 -0.103 0.000 0.984 76 I CA -2.307 58.936 61.300 -0.095 0.000 1.250 76 I CB 1.809 39.743 38.000 -0.109 0.000 1.389 76 I HN 0.448 nan 8.210 nan 0.000 0.488 77 P HA -0.135 nan 4.420 nan 0.000 0.218 77 P C -0.377 176.897 177.300 -0.042 0.000 1.148 77 P CA 1.743 64.774 63.100 -0.114 0.000 0.822 77 P CB 0.099 31.713 31.700 -0.142 0.000 0.784 78 H N -2.795 116.274 119.070 -0.002 0.000 3.318 78 H HA 0.658 5.214 4.556 0.000 0.000 0.291 78 H C -1.143 174.185 175.328 -0.001 0.000 1.628 78 H CA -1.081 54.967 56.048 -0.001 0.000 1.202 78 H CB -0.233 29.529 29.762 0.000 0.000 1.802 78 H HN -0.301 nan 8.280 nan 0.000 0.671 79 E N 0.318 120.742 120.200 0.374 0.000 2.171 79 E HA 0.531 4.881 4.350 0.000 0.000 0.271 79 E C -0.835 175.923 176.600 0.265 0.000 0.916 79 E CA -0.699 55.834 56.400 0.221 0.000 0.774 79 E CB 1.778 31.537 29.700 0.098 0.000 1.128 79 E HN 0.553 nan 8.360 nan 0.000 0.403 80 I N -1.120 119.561 120.570 0.185 0.000 3.002 80 I HA 0.588 4.758 4.170 0.000 0.000 0.310 80 I C -0.508 175.652 176.117 0.072 0.000 1.087 80 I CA -1.152 60.229 61.300 0.136 0.000 1.017 80 I CB 1.740 39.833 38.000 0.156 0.000 1.226 80 I HN 0.429 nan 8.210 nan 0.000 0.443 81 E N 1.886 122.118 120.200 0.053 0.000 2.265 81 E HA 0.683 5.033 4.350 0.000 0.000 0.262 81 E C -1.962 174.664 176.600 0.045 0.000 0.889 81 E CA -0.499 55.926 56.400 0.041 0.000 0.789 81 E CB 2.109 31.826 29.700 0.029 0.000 1.221 81 E HN 0.552 nan 8.360 nan 0.000 0.414 82 V N 3.948 123.892 119.914 0.051 0.000 2.628 82 V HA 0.365 4.485 4.120 0.000 0.000 0.306 82 V C -0.581 175.562 176.094 0.082 0.000 1.045 82 V CA -0.635 61.705 62.300 0.066 0.000 0.905 82 V CB 2.022 33.886 31.823 0.068 0.000 0.997 82 V HN 0.666 nan 8.190 nan 0.000 0.436 83 E N 3.565 123.822 120.200 0.095 0.000 2.165 83 E HA 0.389 4.739 4.350 0.000 0.000 0.266 83 E C -1.598 175.103 176.600 0.168 0.000 0.889 83 E CA -0.482 55.976 56.400 0.097 0.000 0.756 83 E CB 2.295 32.022 29.700 0.046 0.000 1.131 83 E HN 0.488 nan 8.360 nan 0.000 0.411 84 F N 3.095 123.042 119.950 -0.006 0.000 2.434 84 F HA 0.419 4.946 4.527 0.000 0.000 0.367 84 F C 0.724 176.502 175.800 -0.038 0.000 1.093 84 F CA 0.207 58.196 58.000 -0.019 0.000 1.085 84 F CB 0.432 39.432 39.000 -0.001 0.000 1.322 84 F HN 0.732 nan 8.300 nan 0.000 0.452 85 G N 3.808 112.380 108.800 -0.381 0.000 2.609 85 G HA2 -0.216 3.744 3.960 0.000 0.000 0.288 85 G HA3 -0.216 3.744 3.960 0.000 0.000 0.288 85 G C 0.613 175.431 174.900 -0.136 0.000 1.211 85 G CA 0.188 45.095 45.100 -0.321 0.000 0.963 85 G HN 1.430 nan 8.290 nan 0.000 0.541 86 A N -0.203 122.565 122.820 -0.087 0.000 2.503 86 A HA 0.727 5.047 4.320 0.000 0.000 0.263 86 A C 0.788 178.370 177.584 -0.004 0.000 1.258 86 A CA 1.458 53.470 52.037 -0.040 0.000 0.936 86 A CB 0.202 19.177 19.000 -0.041 0.000 1.070 86 A HN 1.316 nan 8.150 nan 0.000 0.522 87 S N 0.564 116.280 115.700 0.026 0.000 2.462 87 S HA 0.486 4.956 4.470 0.000 0.000 0.294 87 S C -0.305 174.339 174.600 0.074 0.000 1.144 87 S CA -0.514 57.722 58.200 0.060 0.000 1.088 87 S CB 1.500 64.762 63.200 0.103 0.000 1.009 87 S HN 0.436 nan 8.310 nan 0.000 0.484 88 K N 2.751 123.183 120.400 0.053 0.000 2.345 88 K HA 0.525 4.845 4.320 0.000 0.000 0.255 88 K C -1.461 175.165 176.600 0.044 0.000 0.934 88 K CA -0.643 55.674 56.287 0.050 0.000 0.801 88 K CB 0.973 33.492 32.500 0.032 0.000 1.137 88 K HN 0.414 nan 8.250 nan 0.000 0.424 89 I N 4.370 124.968 120.570 0.046 0.000 2.530 89 I HA 0.389 4.559 4.170 0.000 0.000 0.297 89 I C -1.259 174.875 176.117 0.028 0.000 1.011 89 I CA -1.010 60.309 61.300 0.032 0.000 1.107 89 I CB 2.030 40.046 38.000 0.027 0.000 1.285 89 I HN 0.330 nan 8.210 nan 0.000 0.436 90 V N 7.880 127.806 119.914 0.021 0.000 2.443 90 V HA 0.454 4.574 4.120 0.000 0.000 0.293 90 V C -0.283 175.822 176.094 0.017 0.000 1.021 90 V CA -0.576 61.737 62.300 0.022 0.000 0.848 90 V CB 1.982 33.817 31.823 0.019 0.000 0.998 90 V HN 0.458 nan 8.190 nan 0.000 0.424 91 L N 5.167 126.403 121.223 0.022 0.000 2.322 91 L HA 0.670 5.010 4.340 0.000 0.000 0.281 91 L C -0.250 176.635 176.870 0.024 0.000 1.014 91 L CA -0.515 54.334 54.840 0.014 0.000 0.815 91 L CB 1.803 43.866 42.059 0.005 0.000 1.247 91 L HN 0.500 nan 8.230 nan 0.000 0.421 92 K N 4.986 125.395 120.400 0.015 0.000 2.471 92 K HA 0.487 4.807 4.320 0.000 0.000 0.252 92 K C -2.648 173.958 176.600 0.009 0.000 0.938 92 K CA -1.765 54.534 56.287 0.020 0.000 0.796 92 K CB 2.642 35.153 32.500 0.018 0.000 1.161 92 K HN 0.180 nan 8.250 nan 0.000 0.425 93 P HA 0.085 nan 4.420 nan 0.000 0.268 93 P C -1.312 175.990 177.300 0.003 0.000 1.205 93 P CA -0.160 62.940 63.100 0.001 0.000 0.771 93 P CB 1.288 32.992 31.700 0.006 0.000 0.858 94 A N 2.121 124.940 122.820 -0.002 0.000 2.515 94 A HA 0.719 5.039 4.320 0.000 0.000 0.296 94 A C -0.324 177.258 177.584 -0.002 0.000 1.094 94 A CA -0.681 51.356 52.037 -0.001 0.000 0.718 94 A CB 1.422 20.421 19.000 -0.002 0.000 1.307 94 A HN 0.571 nan 8.150 nan 0.000 0.408 95 A N 1.198 124.017 122.820 -0.001 0.000 2.327 95 A HA 0.683 5.003 4.320 0.000 0.000 0.255 95 A C -2.452 175.131 177.584 -0.003 0.000 1.099 95 A CA -1.123 50.913 52.037 -0.001 0.000 0.801 95 A CB -0.700 18.300 19.000 0.000 0.000 1.062 95 A HN 0.545 nan 8.150 nan 0.000 0.496 96 P HA 0.330 nan 4.420 nan 0.000 0.272 96 P C 0.902 178.201 177.300 -0.002 0.000 1.240 96 P CA 1.521 64.619 63.100 -0.003 0.000 0.791 96 P CB 0.534 32.232 31.700 -0.003 0.000 0.978 97 G N -0.012 108.787 108.800 -0.003 0.000 2.184 97 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 97 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 97 G C 1.036 175.935 174.900 -0.002 0.000 0.975 97 G CA 0.874 45.973 45.100 -0.002 0.000 0.642 97 G HN 0.504 nan 8.290 nan 0.000 0.536 98 T N -0.030 114.522 114.554 -0.003 0.000 2.852 98 T HA 0.448 4.798 4.350 0.000 0.000 0.256 98 T C 1.793 176.491 174.700 -0.003 0.000 1.038 98 T CA 2.075 64.174 62.100 -0.003 0.000 1.141 98 T CB -0.211 68.656 68.868 -0.003 0.000 0.869 98 T HN 2.201 nan 8.240 nan 0.000 0.439 99 G N 0.301 109.098 108.800 -0.005 0.000 2.549 99 G HA2 -0.102 3.858 3.960 0.000 0.000 0.404 99 G HA3 -0.102 3.858 3.960 0.000 0.000 0.404 99 G C -0.821 174.075 174.900 -0.007 0.000 1.292 99 G CA -0.603 44.494 45.100 -0.006 0.000 0.935 99 G HN 0.404 nan 8.290 nan 0.000 0.512 100 V N 0.730 120.639 119.914 -0.008 0.000 2.259 100 V HA 0.401 4.521 4.120 0.000 0.000 0.267 100 V C 0.161 176.250 176.094 -0.008 0.000 1.051 100 V CA -0.479 61.815 62.300 -0.010 0.000 0.830 100 V CB 0.863 32.679 31.823 -0.013 0.000 1.080 100 V HN 0.564 nan 8.190 nan 0.000 0.467 101 I N 4.950 125.516 120.570 -0.006 0.000 2.260 101 I HA 0.608 4.778 4.170 0.000 0.000 0.297 101 I C 0.642 176.756 176.117 -0.005 0.000 1.143 101 I CA 0.304 61.602 61.300 -0.004 0.000 1.271 101 I CB 0.074 38.072 38.000 -0.002 0.000 1.461 101 I HN 0.687 nan 8.210 nan 0.000 0.530 102 A N 3.992 126.809 122.820 -0.006 0.000 2.610 102 A HA 0.830 5.150 4.320 0.000 0.000 0.291 102 A C -0.039 177.542 177.584 -0.005 0.000 1.086 102 A CA -0.399 51.634 52.037 -0.006 0.000 0.677 102 A CB 0.435 19.430 19.000 -0.010 0.000 1.278 102 A HN 0.564 nan 8.150 nan 0.000 0.414 103 G N -0.528 108.270 108.800 -0.004 0.000 2.594 103 G HA2 0.558 4.518 3.960 0.000 0.000 0.243 103 G HA3 0.558 4.518 3.960 0.000 0.000 0.243 103 G C 1.201 176.097 174.900 -0.006 0.000 1.229 103 G CA 0.470 45.569 45.100 -0.003 0.000 0.843 103 G HN 1.918 nan 8.290 nan 0.000 0.578 104 A N 1.106 123.923 122.820 -0.004 0.000 1.915 104 A HA -0.153 4.167 4.320 0.000 0.000 0.220 104 A C 2.560 180.137 177.584 -0.011 0.000 1.198 104 A CA 2.427 54.461 52.037 -0.006 0.000 0.647 104 A CB -0.788 18.211 19.000 -0.001 0.000 0.825 104 A HN 0.630 nan 8.150 nan 0.000 0.456 105 V N 1.126 121.032 119.914 -0.012 0.000 2.216 105 V HA -0.155 3.965 4.120 0.000 0.000 0.243 105 V C 0.118 176.193 176.094 -0.031 0.000 1.044 105 V CA 2.339 64.626 62.300 -0.022 0.000 0.995 105 V CB -1.682 30.128 31.823 -0.021 0.000 0.633 105 V HN 0.502 nan 8.190 nan 0.000 0.446 106 P HA -0.235 nan 4.420 nan 0.000 0.219 106 P C 1.585 178.866 177.300 -0.032 0.000 1.146 106 P CA 1.818 64.899 63.100 -0.032 0.000 0.808 106 P CB -0.144 31.543 31.700 -0.021 0.000 0.779 107 R N 0.800 121.285 120.500 -0.025 0.000 2.062 107 R HA -0.062 4.278 4.340 0.000 0.000 0.231 107 R C 2.367 178.649 176.300 -0.030 0.000 1.136 107 R CA 1.757 57.843 56.100 -0.024 0.000 0.948 107 R CB -1.297 28.993 30.300 -0.017 0.000 0.845 107 R HN 0.002 nan 8.270 nan 0.000 0.430 108 A N 1.341 124.143 122.820 -0.030 0.000 1.948 108 A HA -0.152 4.168 4.320 0.000 0.000 0.220 108 A C 2.237 179.791 177.584 -0.050 0.000 1.177 108 A CA 1.763 53.779 52.037 -0.035 0.000 0.636 108 A CB -0.585 18.397 19.000 -0.031 0.000 0.815 108 A HN 0.465 nan 8.150 nan 0.000 0.449 109 I N -0.717 119.818 120.570 -0.058 0.000 2.233 109 I HA -0.220 3.950 4.170 0.000 0.000 0.243 109 I C 2.380 178.455 176.117 -0.070 0.000 1.093 109 I CA 1.004 62.258 61.300 -0.076 0.000 1.380 109 I CB -0.360 37.588 38.000 -0.085 0.000 1.067 109 I HN 0.285 nan 8.210 nan 0.000 0.413 110 L N 0.360 121.550 121.223 -0.055 0.000 2.017 110 L HA -0.199 4.141 4.340 0.000 0.000 0.208 110 L C 2.565 179.408 176.870 -0.045 0.000 1.073 110 L CA 1.534 56.345 54.840 -0.049 0.000 0.745 110 L CB -0.679 41.357 42.059 -0.038 0.000 0.894 110 L HN 0.249 nan 8.230 nan 0.000 0.432 111 E N 0.240 120.417 120.200 -0.039 0.000 2.085 111 E HA -0.218 4.132 4.350 0.000 0.000 0.194 111 E C 2.307 178.884 176.600 -0.038 0.000 0.994 111 E CA 1.117 57.498 56.400 -0.032 0.000 0.801 111 E CB -0.155 29.530 29.700 -0.025 0.000 0.743 111 E HN 0.472 nan 8.360 nan 0.000 0.453 112 L N 0.289 121.481 121.223 -0.051 0.000 2.291 112 L HA -0.054 4.286 4.340 0.000 0.000 0.214 112 L C 2.321 179.143 176.870 -0.080 0.000 1.120 112 L CA 0.431 55.233 54.840 -0.065 0.000 0.799 112 L CB -0.259 41.749 42.059 -0.085 0.000 0.925 112 L HN 0.116 nan 8.230 nan 0.000 0.446 113 A N -0.321 122.453 122.820 -0.077 0.000 2.206 113 A HA 0.221 4.541 4.320 0.000 0.000 0.211 113 A C 1.675 179.228 177.584 -0.052 0.000 1.158 113 A CA 0.857 52.847 52.037 -0.078 0.000 0.761 113 A CB -0.341 18.613 19.000 -0.076 0.000 0.801 113 A HN 0.506 nan 8.150 nan 0.000 0.473 114 G N -1.584 107.192 108.800 -0.041 0.000 2.140 114 G HA2 -0.136 3.824 3.960 0.000 0.000 0.211 114 G HA3 -0.136 3.824 3.960 0.000 0.000 0.211 114 G C -0.006 174.878 174.900 -0.026 0.000 1.013 114 G CA 0.005 45.089 45.100 -0.026 0.000 0.705 114 G HN 0.697 nan 8.290 nan 0.000 0.508 115 V N 0.126 120.022 119.914 -0.031 0.000 2.509 115 V HA 0.685 4.805 4.120 0.000 0.000 0.284 115 V C 1.286 177.366 176.094 -0.022 0.000 1.047 115 V CA 0.905 63.188 62.300 -0.029 0.000 0.952 115 V CB 1.559 33.361 31.823 -0.034 0.000 0.988 115 V HN 0.411 nan 8.190 nan 0.000 0.469 116 T N 1.408 115.951 114.554 -0.018 0.000 3.019 116 T HA 0.164 4.514 4.350 0.000 0.000 0.247 116 T C 0.123 174.816 174.700 -0.012 0.000 0.992 116 T CA 0.238 62.330 62.100 -0.014 0.000 1.036 116 T CB 0.197 69.059 68.868 -0.011 0.000 1.063 116 T HN 0.749 nan 8.240 nan 0.000 0.476 117 D N 1.100 121.492 120.400 -0.013 0.000 2.696 117 D HA 0.527 5.167 4.640 0.000 0.000 0.251 117 D C -1.106 175.186 176.300 -0.013 0.000 1.188 117 D CA -0.217 53.776 54.000 -0.011 0.000 0.876 117 D CB 2.374 43.169 40.800 -0.008 0.000 1.334 117 D HN 0.374 nan 8.370 nan 0.000 0.540 118 I N 1.212 121.776 120.570 -0.011 0.000 2.800 118 I HA 0.277 4.447 4.170 0.000 0.000 0.294 118 I C -1.877 174.236 176.117 -0.007 0.000 1.538 118 I CA -0.621 60.672 61.300 -0.011 0.000 1.010 118 I CB 2.114 40.104 38.000 -0.017 0.000 1.381 118 I HN 0.200 nan 8.210 nan 0.000 0.462 119 L N 5.379 126.600 121.223 -0.003 0.000 2.325 119 L HA 0.748 5.088 4.340 0.000 0.000 0.278 119 L C -0.293 176.578 176.870 0.001 0.000 1.023 119 L CA -0.381 54.459 54.840 0.000 0.000 0.811 119 L CB 1.965 44.026 42.059 0.003 0.000 1.249 119 L HN 0.703 nan 8.230 nan 0.000 0.431 120 T N -0.503 114.051 114.554 0.001 0.000 2.843 120 T HA 0.731 5.081 4.350 0.000 0.000 0.302 120 T C -1.079 173.624 174.700 0.005 0.000 1.232 120 T CA -0.909 61.193 62.100 0.003 0.000 1.009 120 T CB 2.577 71.444 68.868 -0.001 0.000 1.254 120 T HN 0.382 nan 8.240 nan 0.000 0.504 121 K N 0.540 120.945 120.400 0.007 0.000 2.565 121 K HA 0.392 4.712 4.320 0.000 0.000 0.251 121 K C -1.445 175.162 176.600 0.011 0.000 0.956 121 K CA -0.287 56.005 56.287 0.008 0.000 0.809 121 K CB 1.995 34.500 32.500 0.009 0.000 1.267 121 K HN 0.764 nan 8.250 nan 0.000 0.438 122 E N 4.365 124.571 120.200 0.010 0.000 2.152 122 E HA 0.292 4.642 4.350 0.000 0.000 0.285 122 E C -0.378 176.230 176.600 0.014 0.000 1.043 122 E CA -0.360 56.048 56.400 0.014 0.000 0.839 122 E CB 0.792 30.499 29.700 0.012 0.000 1.069 122 E HN 0.391 nan 8.360 nan 0.000 0.399 123 L N 1.709 122.942 121.223 0.017 0.000 2.304 123 L HA 0.571 4.911 4.340 0.000 0.000 0.268 123 L C 1.102 177.982 176.870 0.016 0.000 1.010 123 L CA -0.583 54.266 54.840 0.015 0.000 0.813 123 L CB 1.304 43.372 42.059 0.015 0.000 1.315 123 L HN 0.820 nan 8.230 nan 0.000 0.445 124 G N 0.709 109.516 108.800 0.011 0.000 2.582 124 G HA2 -0.323 3.637 3.960 0.000 0.000 0.288 124 G HA3 -0.323 3.637 3.960 0.000 0.000 0.288 124 G C 0.085 174.990 174.900 0.009 0.000 1.247 124 G CA 0.147 45.252 45.100 0.008 0.000 0.972 124 G HN 0.757 nan 8.290 nan 0.000 0.557 125 S N 0.704 116.408 115.700 0.008 0.000 2.509 125 S HA 0.299 4.769 4.470 0.000 0.000 0.287 125 S C 1.516 176.127 174.600 0.017 0.000 1.248 125 S CA 0.243 58.447 58.200 0.008 0.000 1.089 125 S CB 0.346 63.547 63.200 0.002 0.000 0.900 125 S HN 0.576 nan 8.310 nan 0.000 0.496 126 R N 3.475 123.983 120.500 0.014 0.000 2.328 126 R HA 0.069 4.409 4.340 0.000 0.000 0.206 126 R C 0.553 176.863 176.300 0.017 0.000 0.990 126 R CA -0.132 55.978 56.100 0.016 0.000 1.085 126 R CB -1.235 29.071 30.300 0.011 0.000 0.998 126 R HN 0.657 nan 8.270 nan 0.000 0.484 127 N N 2.757 121.468 118.700 0.018 0.000 2.315 127 N HA -0.066 4.674 4.740 0.000 0.000 0.270 127 N C -1.775 173.748 175.510 0.022 0.000 1.329 127 N CA -0.838 52.222 53.050 0.016 0.000 0.860 127 N CB 1.179 39.674 38.487 0.014 0.000 1.095 127 N HN -0.063 nan 8.380 nan 0.000 0.487 128 P HA -0.209 nan 4.420 nan 0.000 0.212 128 P C 1.521 178.821 177.300 -0.001 0.000 1.174 128 P CA 1.266 64.365 63.100 -0.001 0.000 0.934 128 P CB 0.150 31.845 31.700 -0.009 0.000 0.791 129 I N -0.528 120.025 120.570 -0.029 0.000 2.091 129 I HA -0.325 3.845 4.170 0.000 0.000 0.240 129 I C 1.992 178.227 176.117 0.197 0.000 1.046 129 I CA 1.887 63.182 61.300 -0.008 0.000 1.306 129 I CB -1.298 36.634 38.000 -0.114 0.000 1.018 129 I HN 0.011 nan 8.210 nan 0.000 0.404 130 N N 0.073 118.881 118.700 0.181 0.000 2.289 130 N HA -0.118 4.622 4.740 0.000 0.000 0.184 130 N C 1.883 177.542 175.510 0.247 0.000 1.016 130 N CA 1.119 54.358 53.050 0.315 0.000 0.872 130 N CB -0.159 38.462 38.487 0.224 0.000 0.973 130 N HN 0.289 nan 8.380 nan 0.000 0.433 131 I N 1.376 122.019 120.570 0.122 0.000 2.233 131 I HA -0.133 4.037 4.170 0.000 0.000 0.243 131 I C 2.379 178.509 176.117 0.021 0.000 1.093 131 I CA 0.540 61.881 61.300 0.068 0.000 1.380 131 I CB -1.343 36.677 38.000 0.033 0.000 1.067 131 I HN -0.007 nan 8.210 nan 0.000 0.413 132 A N 0.380 123.194 122.820 -0.010 0.000 1.873 132 A HA -0.280 4.040 4.320 0.000 0.000 0.218 132 A C 2.253 179.733 177.584 -0.173 0.000 1.193 132 A CA 1.836 53.808 52.037 -0.108 0.000 0.629 132 A CB -1.289 17.609 19.000 -0.170 0.000 0.826 132 A HN 0.418 nan 8.150 nan 0.000 0.447 133 Y N -0.222 119.914 120.300 -0.273 0.000 2.224 133 Y HA -0.084 4.466 4.550 0.000 0.000 0.289 133 Y C 2.909 178.478 175.900 -0.551 0.000 1.146 133 Y CA 0.996 58.768 58.100 -0.548 0.000 1.182 133 Y CB -0.437 37.374 38.460 -1.081 0.000 0.983 133 Y HN 0.358 nan 8.280 nan 0.000 0.524 134 A N -0.230 122.496 122.820 -0.157 0.000 1.858 134 A HA -0.218 4.102 4.320 0.000 0.000 0.216 134 A C 2.286 179.838 177.584 -0.053 0.000 1.190 134 A CA 2.368 54.380 52.037 -0.041 0.000 0.617 134 A CB -1.349 17.706 19.000 0.093 0.000 0.827 134 A HN 0.405 nan 8.150 nan 0.000 0.443 135 T N 0.344 114.867 114.554 -0.053 0.000 2.653 135 T HA -0.256 4.094 4.350 0.000 0.000 0.268 135 T C 1.977 176.631 174.700 -0.076 0.000 1.035 135 T CA 1.920 63.987 62.100 -0.055 0.000 1.154 135 T CB -0.356 68.474 68.868 -0.063 0.000 0.862 135 T HN 0.297 nan 8.240 nan 0.000 0.441 136 M N 1.037 120.566 119.600 -0.118 0.000 2.115 136 M HA -0.093 4.387 4.480 0.000 0.000 0.258 136 M C 2.404 178.656 176.300 -0.081 0.000 1.071 136 M CA 1.560 56.789 55.300 -0.118 0.000 1.100 136 M CB -1.358 31.143 32.600 -0.166 0.000 1.292 136 M HN 0.145 nan 8.290 nan 0.000 0.415 137 E N 0.209 120.358 120.200 -0.085 0.000 2.108 137 E HA -0.192 4.158 4.350 0.000 0.000 0.203 137 E C 2.029 178.624 176.600 -0.007 0.000 1.022 137 E CA 1.752 58.132 56.400 -0.034 0.000 0.823 137 E CB -0.429 29.263 29.700 -0.013 0.000 0.744 137 E HN 0.504 nan 8.360 nan 0.000 0.456 138 A N 1.076 123.891 122.820 -0.008 0.000 1.859 138 A HA -0.227 4.093 4.320 0.000 0.000 0.217 138 A C 2.498 180.081 177.584 -0.002 0.000 1.198 138 A CA 1.913 53.956 52.037 0.010 0.000 0.629 138 A CB -0.975 18.027 19.000 0.003 0.000 0.830 138 A HN 0.253 nan 8.150 nan 0.000 0.446 139 L N -1.317 119.888 121.223 -0.029 0.000 1.955 139 L HA -0.218 4.122 4.340 0.000 0.000 0.213 139 L C 2.780 179.631 176.870 -0.031 0.000 1.072 139 L CA 1.968 56.782 54.840 -0.043 0.000 0.755 139 L CB -0.651 41.374 42.059 -0.058 0.000 0.888 139 L HN 0.507 nan 8.230 nan 0.000 0.432 140 R N 0.218 120.700 120.500 -0.028 0.000 2.204 140 R HA -0.250 4.090 4.340 0.000 0.000 0.253 140 R C 2.066 178.369 176.300 0.005 0.000 1.172 140 R CA 1.746 57.837 56.100 -0.015 0.000 0.994 140 R CB -0.120 30.171 30.300 -0.014 0.000 0.874 140 R HN 0.508 nan 8.270 nan 0.000 0.462 141 Q N -0.102 119.709 119.800 0.018 0.000 2.425 141 Q HA 0.130 4.471 4.340 0.000 0.000 0.204 141 Q C -0.017 176.032 176.000 0.082 0.000 0.933 141 Q CA -0.179 55.654 55.803 0.049 0.000 0.939 141 Q CB 0.317 29.093 28.738 0.063 0.000 1.044 141 Q HN 0.334 nan 8.270 nan 0.000 0.513 142 L N 1.967 123.207 121.223 0.028 0.000 2.490 142 L HA 0.018 4.358 4.340 0.000 0.000 0.274 142 L C 0.443 177.333 176.870 0.033 0.000 1.201 142 L CA 0.345 55.160 54.840 -0.041 0.000 0.869 142 L CB 0.101 42.054 42.059 -0.177 0.000 1.123 142 L HN 0.014 nan 8.230 nan 0.000 0.484 143 R N 1.155 121.739 120.500 0.140 0.000 2.919 143 R HA 0.639 4.979 4.340 0.000 0.000 0.260 143 R C -0.598 175.755 176.300 0.088 0.000 1.067 143 R CA -0.721 55.453 56.100 0.122 0.000 1.003 143 R CB 2.046 32.443 30.300 0.160 0.000 1.192 143 R HN 0.494 nan 8.270 nan 0.000 0.488 144 T N -0.068 114.522 114.554 0.061 0.000 2.906 144 T HA 0.222 4.572 4.350 0.000 0.000 0.295 144 T C 0.996 175.724 174.700 0.046 0.000 1.061 144 T CA -0.599 61.528 62.100 0.044 0.000 1.000 144 T CB 1.724 70.600 68.868 0.013 0.000 1.103 144 T HN 0.538 nan 8.240 nan 0.000 0.486 145 K N 1.898 122.323 120.400 0.042 0.000 2.071 145 K HA -0.238 4.082 4.320 0.000 0.000 0.217 145 K C 2.109 178.723 176.600 0.024 0.000 1.054 145 K CA 2.208 58.514 56.287 0.033 0.000 0.937 145 K CB -0.511 32.004 32.500 0.025 0.000 0.719 145 K HN 0.634 nan 8.250 nan 0.000 0.454 146 A N 1.766 124.598 122.820 0.019 0.000 1.873 146 A HA -0.255 4.065 4.320 0.000 0.000 0.218 146 A C 1.783 179.378 177.584 0.017 0.000 1.193 146 A CA 2.235 54.281 52.037 0.015 0.000 0.629 146 A CB -0.819 18.188 19.000 0.012 0.000 0.826 146 A HN 0.502 nan 8.150 nan 0.000 0.447 147 D N -0.142 120.271 120.400 0.021 0.000 2.116 147 D HA -0.145 4.495 4.640 0.000 0.000 0.193 147 D C 2.140 178.453 176.300 0.023 0.000 0.998 147 D CA 1.831 55.845 54.000 0.022 0.000 0.836 147 D CB -0.636 40.181 40.800 0.029 0.000 0.951 147 D HN 0.275 nan 8.370 nan 0.000 0.449 148 V N 2.333 122.263 119.914 0.027 0.000 2.261 148 V HA -0.259 3.861 4.120 0.000 0.000 0.246 148 V C 2.531 178.634 176.094 0.015 0.000 1.047 148 V CA 2.239 64.552 62.300 0.022 0.000 1.015 148 V CB -0.911 30.926 31.823 0.024 0.000 0.642 148 V HN 0.354 nan 8.190 nan 0.000 0.446 149 E N 0.366 120.575 120.200 0.015 0.000 2.333 149 E HA -0.254 4.096 4.350 0.000 0.000 0.198 149 E C 2.291 178.897 176.600 0.010 0.000 1.007 149 E CA 0.968 57.375 56.400 0.011 0.000 0.845 149 E CB -0.289 29.418 29.700 0.011 0.000 0.766 149 E HN 0.420 nan 8.360 nan 0.000 0.507 150 R N 0.590 121.097 120.500 0.011 0.000 2.075 150 R HA -0.024 4.316 4.340 0.000 0.000 0.226 150 R C 2.157 178.463 176.300 0.010 0.000 1.114 150 R CA 0.748 56.854 56.100 0.010 0.000 0.972 150 R CB -0.191 30.116 30.300 0.012 0.000 0.869 150 R HN 0.243 nan 8.270 nan 0.000 0.437 151 L N 0.444 121.674 121.223 0.011 0.000 2.072 151 L HA -0.052 4.288 4.340 0.000 0.000 0.205 151 L C 2.215 179.089 176.870 0.007 0.000 1.079 151 L CA 1.592 56.438 54.840 0.009 0.000 0.752 151 L CB -0.303 41.763 42.059 0.010 0.000 0.906 151 L HN 0.009 nan 8.230 nan 0.000 0.436 152 R N -0.840 119.664 120.500 0.007 0.000 2.313 152 R HA -0.046 4.294 4.340 0.000 0.000 0.199 152 R C 1.795 178.098 176.300 0.005 0.000 0.958 152 R CA 0.105 56.208 56.100 0.005 0.000 1.047 152 R CB -0.032 30.270 30.300 0.004 0.000 0.955 152 R HN 0.294 nan 8.270 nan 0.000 0.481 153 K N 0.669 121.072 120.400 0.005 0.000 1.991 153 K HA -0.024 4.296 4.320 0.000 0.000 0.208 153 K C 0.618 177.221 176.600 0.004 0.000 1.038 153 K CA 1.279 57.569 56.287 0.005 0.000 0.943 153 K CB 0.023 32.526 32.500 0.006 0.000 0.736 153 K HN 0.225 nan 8.250 nan 0.000 0.440 154 G N 0.435 109.237 108.800 0.005 0.000 2.473 154 G HA2 -0.007 3.953 3.960 0.000 0.000 0.289 154 G HA3 -0.007 3.953 3.960 0.000 0.000 0.289 154 G C -0.287 174.615 174.900 0.004 0.000 1.084 154 G CA 0.766 45.868 45.100 0.004 0.000 1.215 154 G HN 0.724 nan 8.290 nan 0.000 0.527 155 E N 0.000 120.202 120.200 0.004 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