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 1xmo_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 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 0.000 176.217 176.300 -0.138 0.000 2.045 5 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 5 D CB 0.000 40.701 40.800 -0.165 0.000 0.688 6 F N 1.772 121.726 119.950 0.008 0.000 2.362 6 F HA 0.521 5.048 4.527 0.000 0.000 0.311 6 F C 0.909 176.715 175.800 0.010 0.000 1.161 6 F CA -0.322 57.684 58.000 0.009 0.000 1.085 6 F CB 0.897 39.903 39.000 0.011 0.000 1.311 6 F HN -0.173 nan 8.300 nan 0.000 0.524 7 E N 0.749 121.093 120.200 0.241 0.000 2.187 7 E HA 0.169 4.519 4.350 0.000 0.000 0.268 7 E C -1.371 175.298 176.600 0.114 0.000 0.896 7 E CA -0.625 55.854 56.400 0.132 0.000 0.766 7 E CB 1.341 31.092 29.700 0.086 0.000 1.142 7 E HN 0.617 nan 8.360 nan 0.000 0.408 8 E N 4.688 124.936 120.200 0.080 0.000 2.115 8 E HA 0.185 4.535 4.350 0.000 0.000 0.282 8 E C -1.169 175.459 176.600 0.046 0.000 0.987 8 E CA -0.419 56.015 56.400 0.057 0.000 0.797 8 E CB 0.872 30.600 29.700 0.046 0.000 1.086 8 E HN 0.252 nan 8.360 nan 0.000 0.397 9 K N 5.354 125.780 120.400 0.045 0.000 2.413 9 K HA 0.255 4.575 4.320 0.000 0.000 0.257 9 K C -0.768 175.857 176.600 0.041 0.000 0.946 9 K CA -0.666 55.644 56.287 0.039 0.000 0.823 9 K CB 1.365 33.887 32.500 0.038 0.000 1.109 9 K HN 0.567 nan 8.250 nan 0.000 0.427 10 M N 7.080 126.703 119.600 0.038 0.000 2.084 10 M HA 0.153 4.633 4.480 0.000 0.000 0.351 10 M C 0.064 176.389 176.300 0.043 0.000 1.240 10 M CA -0.560 54.767 55.300 0.045 0.000 1.083 10 M CB 0.626 33.251 32.600 0.041 0.000 1.593 10 M HN 0.700 nan 8.290 nan 0.000 0.463 11 I N 5.442 126.042 120.570 0.050 0.000 2.163 11 I HA -0.033 4.137 4.170 0.000 0.000 0.240 11 I C 0.647 176.787 176.117 0.039 0.000 1.081 11 I CA 1.087 62.409 61.300 0.036 0.000 1.353 11 I CB -0.874 37.143 38.000 0.028 0.000 1.054 11 I HN 0.695 nan 8.210 nan 0.000 0.407 12 L N -0.450 120.812 121.223 0.064 0.000 2.947 12 L HA 0.475 4.815 4.340 0.000 0.000 0.267 12 L C -1.319 175.614 176.870 0.106 0.000 1.004 12 L CA -1.169 53.712 54.840 0.067 0.000 0.937 12 L CB 1.364 43.451 42.059 0.047 0.000 1.496 12 L HN 0.088 nan 8.230 nan 0.000 0.409 13 I N 0.336 120.966 120.570 0.100 0.000 2.468 13 I HA 0.718 4.888 4.170 0.000 0.000 0.285 13 I C -0.100 176.091 176.117 0.124 0.000 1.039 13 I CA -0.713 60.668 61.300 0.135 0.000 1.074 13 I CB 1.906 39.989 38.000 0.138 0.000 1.228 13 I HN 0.843 nan 8.210 nan 0.000 0.436 14 R N 4.797 125.368 120.500 0.120 0.000 2.758 14 R HA 0.614 4.954 4.340 0.000 0.000 0.265 14 R C 0.178 176.440 176.300 -0.063 0.000 1.016 14 R CA -0.945 55.178 56.100 0.039 0.000 1.040 14 R CB 2.205 32.530 30.300 0.041 0.000 1.152 14 R HN 0.717 nan 8.270 nan 0.000 0.503 15 R N 0.504 120.878 120.500 -0.211 0.000 2.062 15 R HA 0.051 4.391 4.340 0.000 0.000 0.213 15 R C -0.461 175.588 176.300 -0.417 0.000 1.214 15 R CA 1.532 57.302 56.100 -0.550 0.000 0.951 15 R CB -0.201 29.783 30.300 -0.526 0.000 0.804 15 R HN 0.815 nan 8.270 nan 0.000 0.473 16 T N -1.951 112.473 114.554 -0.217 0.000 0.541 16 T HA 0.125 4.475 4.350 0.000 0.000 0.774 16 T C -1.939 172.801 174.700 0.067 0.000 0.992 16 T CA 0.047 62.108 62.100 -0.064 0.000 4.077 16 T CB -0.774 68.067 68.868 -0.045 0.000 2.303 16 T HN 0.832 nan 8.240 nan 0.000 0.398 17 A N 3.073 125.953 122.820 0.101 0.000 2.540 17 A HA 0.784 5.104 4.320 0.000 0.000 0.297 17 A C -0.481 177.127 177.584 0.040 0.000 1.056 17 A CA -0.173 51.949 52.037 0.142 0.000 0.700 17 A CB 1.419 20.567 19.000 0.248 0.000 1.280 17 A HN 1.077 nan 8.150 nan 0.000 0.398 18 R N 2.121 122.615 120.500 -0.009 0.000 2.758 18 R HA 0.864 5.204 4.340 0.000 0.000 0.265 18 R C -0.963 175.302 176.300 -0.057 0.000 1.016 18 R CA -0.786 55.301 56.100 -0.022 0.000 1.040 18 R CB 1.060 31.347 30.300 -0.021 0.000 1.152 18 R HN 0.517 nan 8.270 nan 0.000 0.503 19 M N 1.855 121.429 119.600 -0.043 0.000 2.364 19 M HA 0.360 4.840 4.480 0.000 0.000 0.334 19 M C -0.761 175.509 176.300 -0.051 0.000 1.107 19 M CA -0.679 54.589 55.300 -0.053 0.000 0.988 19 M CB 1.864 34.445 32.600 -0.032 0.000 1.673 19 M HN 0.638 nan 8.290 nan 0.000 0.441 20 Q N 0.781 120.544 119.800 -0.062 0.000 2.423 20 Q HA 0.700 5.040 4.340 0.000 0.000 0.278 20 Q C -0.679 175.295 176.000 -0.043 0.000 1.097 20 Q CA -0.621 55.152 55.803 -0.050 0.000 0.809 20 Q CB 2.227 30.930 28.738 -0.058 0.000 1.391 20 Q HN 0.876 nan 8.270 nan 0.000 0.428 21 A N 0.259 123.060 122.820 -0.032 0.000 2.577 21 A HA 0.317 4.637 4.320 0.000 0.000 0.233 21 A C 1.152 178.717 177.584 -0.031 0.000 1.076 21 A CA 1.099 53.120 52.037 -0.026 0.000 0.767 21 A CB -0.595 18.393 19.000 -0.020 0.000 1.017 21 A HN 1.140 nan 8.150 nan 0.000 0.511 22 G N -0.019 108.765 108.800 -0.026 0.000 2.420 22 G HA2 0.235 4.195 3.960 0.000 0.000 0.305 22 G HA3 0.235 4.195 3.960 0.000 0.000 0.305 22 G C 0.974 175.849 174.900 -0.041 0.000 0.971 22 G CA 1.416 46.499 45.100 -0.027 0.000 0.843 22 G HN 2.654 nan 8.290 nan 0.000 0.512 23 G N -1.446 107.321 108.800 -0.055 0.000 2.411 23 G HA2 0.693 4.653 3.960 0.000 0.000 0.295 23 G HA3 0.693 4.653 3.960 0.000 0.000 0.295 23 G C -0.758 174.066 174.900 -0.127 0.000 1.542 23 G CA -0.315 44.732 45.100 -0.088 0.000 0.814 23 G HN 1.078 nan 8.290 nan 0.000 0.557 24 R N 0.828 121.205 120.500 -0.204 0.000 2.393 24 R HA 0.776 5.116 4.340 0.000 0.000 0.315 24 R C -0.642 175.298 176.300 -0.600 0.000 0.952 24 R CA -1.037 54.885 56.100 -0.298 0.000 0.842 24 R CB 1.746 31.913 30.300 -0.221 0.000 1.163 24 R HN 0.293 nan 8.270 nan 0.000 0.450 25 R N 3.523 123.740 120.500 -0.472 0.000 2.474 25 R HA 0.430 4.770 4.340 0.000 0.000 0.295 25 R C -0.654 175.378 176.300 -0.446 0.000 0.980 25 R CA -0.682 55.123 56.100 -0.492 0.000 0.934 25 R CB 0.868 31.047 30.300 -0.203 0.000 1.101 25 R HN 0.562 nan 8.270 nan 0.000 0.469 26 F N 0.759 120.700 119.950 -0.015 0.000 2.497 26 F HA 0.628 5.155 4.527 0.000 0.000 0.331 26 F C 1.117 176.897 175.800 -0.033 0.000 1.060 26 F CA -0.948 57.008 58.000 -0.073 0.000 0.989 26 F CB 1.554 40.480 39.000 -0.124 0.000 1.245 26 F HN 0.086 nan 8.300 nan 0.000 0.486 27 R N 0.060 120.612 120.500 0.087 0.000 2.846 27 R HA 0.646 4.986 4.340 0.000 0.000 0.263 27 R C -2.043 174.207 176.300 -0.084 0.000 1.080 27 R CA -1.116 55.058 56.100 0.124 0.000 0.961 27 R CB 2.234 32.584 30.300 0.085 0.000 1.231 27 R HN 0.468 nan 8.270 nan 0.000 0.465 28 F N -0.936 119.032 119.950 0.030 0.000 2.591 28 F HA 0.528 5.055 4.527 0.000 0.000 0.309 28 F C 0.290 176.062 175.800 -0.047 0.000 1.098 28 F CA -0.691 57.310 58.000 0.002 0.000 0.937 28 F CB 2.514 41.510 39.000 -0.006 0.000 1.250 28 F HN 0.560 nan 8.300 nan 0.000 0.447 29 G N 0.972 109.849 108.800 0.129 0.000 2.478 29 G HA2 0.682 4.642 3.960 0.000 0.000 0.317 29 G HA3 0.682 4.642 3.960 0.000 0.000 0.317 29 G C -1.666 173.241 174.900 0.012 0.000 1.259 29 G CA -0.821 44.247 45.100 -0.052 0.000 0.933 29 G HN 0.848 nan 8.290 nan 0.000 0.478 30 A N 3.240 125.965 122.820 -0.158 0.000 2.319 30 A HA 0.695 5.015 4.320 0.000 0.000 0.310 30 A C -0.634 177.011 177.584 0.103 0.000 1.152 30 A CA -0.589 51.458 52.037 0.017 0.000 0.783 30 A CB 1.230 20.237 19.000 0.012 0.000 1.184 30 A HN 0.684 nan 8.150 nan 0.000 0.474 31 L N 4.191 125.588 121.223 0.290 0.000 2.282 31 L HA 0.678 5.018 4.340 0.000 0.000 0.288 31 L C -1.209 175.766 176.870 0.175 0.000 1.033 31 L CA -0.353 54.706 54.840 0.365 0.000 0.807 31 L CB 1.382 43.593 42.059 0.253 0.000 1.209 31 L HN 0.504 nan 8.230 nan 0.000 0.423 32 V N 4.879 124.886 119.914 0.156 0.000 2.789 32 V HA 0.498 4.618 4.120 0.000 0.000 0.311 32 V C -0.443 175.697 176.094 0.077 0.000 1.073 32 V CA -0.730 61.628 62.300 0.097 0.000 0.921 32 V CB 2.486 34.358 31.823 0.082 0.000 1.009 32 V HN 0.452 nan 8.190 nan 0.000 0.426 33 V N 3.698 123.645 119.914 0.054 0.000 2.409 33 V HA 0.617 4.737 4.120 0.000 0.000 0.291 33 V C -0.415 175.701 176.094 0.037 0.000 1.020 33 V CA -0.698 61.627 62.300 0.041 0.000 0.848 33 V CB 1.777 33.623 31.823 0.038 0.000 0.990 33 V HN 0.633 nan 8.190 nan 0.000 0.430 34 V N 4.355 124.280 119.914 0.019 0.000 2.540 34 V HA 1.022 5.142 4.120 0.000 0.000 0.302 34 V C 0.192 176.336 176.094 0.083 0.000 1.035 34 V CA 0.494 62.810 62.300 0.027 0.000 0.873 34 V CB 1.507 33.285 31.823 -0.076 0.000 0.992 34 V HN 1.093 nan 8.190 nan 0.000 0.428 35 G N 3.831 112.747 108.800 0.194 0.000 2.684 35 G HA2 0.525 4.485 3.960 0.000 0.000 0.290 35 G HA3 0.525 4.485 3.960 0.000 0.000 0.290 35 G C -0.648 174.408 174.900 0.261 0.000 1.425 35 G CA 0.138 45.393 45.100 0.259 0.000 0.822 35 G HN 0.739 nan 8.290 nan 0.000 0.482 36 D N -1.746 118.753 120.400 0.165 0.000 2.417 36 D HA 0.077 4.717 4.640 0.000 0.000 0.207 36 D C 1.285 177.580 176.300 -0.008 0.000 1.075 36 D CA -0.327 53.667 54.000 -0.010 0.000 0.851 36 D CB 0.257 40.947 40.800 -0.183 0.000 0.976 36 D HN 0.566 nan 8.370 nan 0.000 0.505 37 R N -1.574 118.940 120.500 0.025 0.000 3.922 37 R HA -0.201 4.139 4.340 0.000 0.000 0.447 37 R C 0.177 176.475 176.300 -0.002 0.000 1.035 37 R CA 1.223 57.330 56.100 0.012 0.000 1.289 37 R CB -1.958 28.345 30.300 0.006 0.000 1.906 37 R HN 0.137 nan 8.270 nan 0.000 0.540 38 Q N 0.061 119.853 119.800 -0.013 0.000 2.237 38 Q HA 0.310 4.650 4.340 0.000 0.000 0.252 38 Q C 0.938 176.934 176.000 -0.007 0.000 0.877 38 Q CA 0.947 56.738 55.803 -0.021 0.000 1.011 38 Q CB 0.967 29.678 28.738 -0.045 0.000 1.118 38 Q HN 0.485 nan 8.270 nan 0.000 0.458 39 G N 0.428 109.232 108.800 0.008 0.000 2.157 39 G HA2 -0.274 3.686 3.960 0.000 0.000 0.239 39 G HA3 -0.274 3.686 3.960 0.000 0.000 0.239 39 G C -0.055 174.865 174.900 0.034 0.000 0.982 39 G CA -0.305 44.803 45.100 0.014 0.000 0.650 39 G HN 0.297 nan 8.290 nan 0.000 0.527 40 R N -0.145 120.392 120.500 0.062 0.000 2.476 40 R HA 0.617 4.957 4.340 0.000 0.000 0.305 40 R C -0.276 176.109 176.300 0.141 0.000 0.965 40 R CA -0.451 55.714 56.100 0.109 0.000 0.867 40 R CB 2.492 32.893 30.300 0.168 0.000 1.176 40 R HN 0.438 nan 8.270 nan 0.000 0.447 41 V N -0.800 119.169 119.914 0.092 0.000 2.914 41 V HA 0.959 5.079 4.120 0.000 0.000 0.314 41 V C 0.056 176.167 176.094 0.029 0.000 1.084 41 V CA -1.049 61.294 62.300 0.071 0.000 0.963 41 V CB 2.158 34.008 31.823 0.045 0.000 1.025 41 V HN 0.827 nan 8.190 nan 0.000 0.432 42 G N 1.669 110.470 108.800 0.001 0.000 2.682 42 G HA2 0.647 4.607 3.960 0.000 0.000 0.300 42 G HA3 0.647 4.607 3.960 0.000 0.000 0.300 42 G C -1.820 173.074 174.900 -0.010 0.000 1.391 42 G CA -0.723 44.357 45.100 -0.034 0.000 0.990 42 G HN 0.855 nan 8.290 nan 0.000 0.501 43 L N 1.693 122.921 121.223 0.008 0.000 2.307 43 L HA 0.822 5.162 4.340 0.000 0.000 0.284 43 L C 0.257 177.180 176.870 0.089 0.000 1.023 43 L CA -0.765 54.108 54.840 0.055 0.000 0.810 43 L CB 1.815 43.922 42.059 0.079 0.000 1.231 43 L HN 0.674 nan 8.230 nan 0.000 0.423 44 G N 3.329 112.208 108.800 0.133 0.000 2.683 44 G HA2 0.445 4.405 3.960 0.000 0.000 0.299 44 G HA3 0.445 4.405 3.960 0.000 0.000 0.299 44 G C -1.876 173.188 174.900 0.275 0.000 1.432 44 G CA -0.280 44.934 45.100 0.191 0.000 0.978 44 G HN 0.384 nan 8.290 nan 0.000 0.513 45 F N 3.404 123.401 119.950 0.079 0.000 2.366 45 F HA 0.681 5.208 4.527 0.000 0.000 0.366 45 F C 0.335 176.143 175.800 0.013 0.000 1.096 45 F CA -1.290 56.738 58.000 0.046 0.000 1.060 45 F CB 1.498 40.516 39.000 0.031 0.000 1.282 45 F HN 0.545 nan 8.300 nan 0.000 0.450 46 G N 5.843 114.483 108.800 -0.266 0.000 2.470 46 G HA2 0.548 4.508 3.960 0.000 0.000 0.320 46 G HA3 0.548 4.508 3.960 0.000 0.000 0.320 46 G C -1.544 173.173 174.900 -0.306 0.000 1.245 46 G CA -0.931 44.114 45.100 -0.092 0.000 0.935 46 G HN 0.564 nan 8.290 nan 0.000 0.476 47 K N 0.515 120.773 120.400 -0.236 0.000 2.203 47 K HA 0.885 5.205 4.320 0.000 0.000 0.251 47 K C -0.559 176.045 176.600 0.007 0.000 0.944 47 K CA -0.835 55.357 56.287 -0.159 0.000 0.829 47 K CB 2.665 35.061 32.500 -0.173 0.000 1.125 47 K HN 0.728 nan 8.250 nan 0.000 0.430 48 A N 1.682 124.540 122.820 0.062 0.000 2.597 48 A HA 0.409 4.729 4.320 0.000 0.000 0.292 48 A C -2.449 175.227 177.584 0.155 0.000 1.057 48 A CA -1.146 50.943 52.037 0.087 0.000 0.674 48 A CB 0.896 19.928 19.000 0.052 0.000 1.278 48 A HN 0.546 nan 8.150 nan 0.000 0.416 49 P HA -0.103 nan 4.420 nan 0.000 0.219 49 P C 0.089 177.469 177.300 0.134 0.000 1.146 49 P CA 1.362 64.569 63.100 0.179 0.000 0.808 49 P CB 0.228 31.993 31.700 0.107 0.000 0.779 50 E N -0.696 119.507 120.200 0.006 0.000 2.155 50 E HA 0.199 4.549 4.350 0.000 0.000 0.264 50 E C 1.036 177.498 176.600 -0.230 0.000 0.886 50 E CA -0.682 55.632 56.400 -0.143 0.000 0.752 50 E CB 2.046 31.693 29.700 -0.088 0.000 1.133 50 E HN -0.295 nan 8.360 nan 0.000 0.414 51 V N 4.702 124.298 119.914 -0.530 0.000 2.230 51 V HA -0.322 3.798 4.120 0.000 0.000 0.256 51 V C -0.913 175.075 176.094 -0.177 0.000 1.064 51 V CA 2.401 64.445 62.300 -0.426 0.000 1.050 51 V CB -1.397 30.111 31.823 -0.525 0.000 0.666 51 V HN 0.646 nan 8.190 nan 0.000 0.457 52 P HA -0.199 nan 4.420 nan 0.000 0.214 52 P C 2.032 179.294 177.300 -0.064 0.000 1.169 52 P CA 1.560 64.607 63.100 -0.087 0.000 0.908 52 P CB -0.161 31.489 31.700 -0.083 0.000 0.791 53 L N -1.799 119.383 121.223 -0.068 0.000 2.263 53 L HA -0.257 4.083 4.340 0.000 0.000 0.216 53 L C 2.061 178.915 176.870 -0.026 0.000 1.111 53 L CA 1.430 56.242 54.840 -0.047 0.000 0.773 53 L CB -0.598 41.437 42.059 -0.041 0.000 0.906 53 L HN -0.023 nan 8.230 nan 0.000 0.439 54 A N -1.189 121.616 122.820 -0.025 0.000 1.850 54 A HA -0.082 4.238 4.320 0.000 0.000 0.212 54 A C 2.121 179.708 177.584 0.004 0.000 1.208 54 A CA 1.144 53.181 52.037 0.000 0.000 0.609 54 A CB -0.712 18.294 19.000 0.010 0.000 0.860 54 A HN 0.164 nan 8.150 nan 0.000 0.448 55 V N 0.741 120.651 119.914 -0.007 0.000 2.231 55 V HA -0.349 3.771 4.120 0.000 0.000 0.250 55 V C 2.780 178.882 176.094 0.014 0.000 1.058 55 V CA 2.286 64.591 62.300 0.008 0.000 1.022 55 V CB -1.062 30.759 31.823 -0.003 0.000 0.640 55 V HN 0.559 nan 8.190 nan 0.000 0.445 56 Q N 0.147 119.943 119.800 -0.007 0.000 2.061 56 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 56 Q C 2.266 178.257 176.000 -0.014 0.000 0.984 56 Q CA 2.105 57.900 55.803 -0.013 0.000 0.846 56 Q CB -0.572 28.145 28.738 -0.035 0.000 0.902 56 Q HN 0.685 nan 8.270 nan 0.000 0.421 57 K N 0.405 120.792 120.400 -0.022 0.000 2.103 57 K HA -0.133 4.187 4.320 0.000 0.000 0.207 57 K C 2.022 178.618 176.600 -0.007 0.000 1.048 57 K CA 1.186 57.441 56.287 -0.055 0.000 0.930 57 K CB -0.098 32.414 32.500 0.020 0.000 0.716 57 K HN 0.175 nan 8.250 nan 0.000 0.444 58 A N 0.786 123.680 122.820 0.123 0.000 1.835 58 A HA -0.088 4.232 4.320 0.000 0.000 0.215 58 A C 2.402 180.082 177.584 0.159 0.000 1.199 58 A CA 2.003 54.179 52.037 0.231 0.000 0.615 58 A CB -1.649 17.422 19.000 0.118 0.000 0.838 58 A HN 0.527 nan 8.150 nan 0.000 0.444 59 G N -1.257 107.588 108.800 0.074 0.000 2.574 59 G HA2 -0.405 3.555 3.960 0.000 0.000 0.220 59 G HA3 -0.405 3.555 3.960 0.000 0.000 0.220 59 G C 1.545 176.448 174.900 0.004 0.000 1.173 59 G CA 1.715 46.834 45.100 0.033 0.000 0.772 59 G HN 0.649 nan 8.290 nan 0.000 0.585 60 Y N 0.966 121.181 120.300 -0.141 0.000 2.102 60 Y HA -0.281 4.269 4.550 0.000 0.000 0.280 60 Y C 2.634 178.434 175.900 -0.167 0.000 1.178 60 Y CA 1.849 59.823 58.100 -0.209 0.000 1.146 60 Y CB -0.692 37.568 38.460 -0.334 0.000 0.968 60 Y HN 0.319 nan 8.280 nan 0.000 0.504 61 Y N -0.208 119.956 120.300 -0.227 0.000 2.224 61 Y HA -0.136 4.414 4.550 0.000 0.000 0.289 61 Y C 2.708 178.474 175.900 -0.223 0.000 1.146 61 Y CA 0.983 58.916 58.100 -0.280 0.000 1.182 61 Y CB -1.358 37.056 38.460 -0.077 0.000 0.983 61 Y HN 0.248 nan 8.280 nan 0.000 0.524 62 A N 0.582 123.407 122.820 0.008 0.000 1.849 62 A HA -0.292 4.028 4.320 0.000 0.000 0.217 62 A C 2.259 179.744 177.584 -0.165 0.000 1.202 62 A CA 2.315 54.323 52.037 -0.049 0.000 0.629 62 A CB -0.749 18.224 19.000 -0.046 0.000 0.834 62 A HN 0.310 nan 8.150 nan 0.000 0.447 63 R N -0.611 119.736 120.500 -0.255 0.000 2.113 63 R HA -0.114 4.226 4.340 0.000 0.000 0.244 63 R C 2.225 178.372 176.300 -0.255 0.000 1.142 63 R CA 1.765 57.663 56.100 -0.335 0.000 0.953 63 R CB -0.425 29.691 30.300 -0.307 0.000 0.860 63 R HN 0.421 nan 8.270 nan 0.000 0.438 64 R N 0.419 120.743 120.500 -0.293 0.000 2.249 64 R HA -0.076 4.264 4.340 0.000 0.000 0.230 64 R C 0.189 176.412 176.300 -0.129 0.000 1.121 64 R CA 0.748 56.709 56.100 -0.231 0.000 0.997 64 R CB -1.068 29.038 30.300 -0.322 0.000 0.867 64 R HN 0.239 nan 8.270 nan 0.000 0.465 65 N N 0.473 119.105 118.700 -0.113 0.000 2.626 65 N HA 0.127 4.867 4.740 0.000 0.000 0.242 65 N C -0.988 174.480 175.510 -0.070 0.000 1.005 65 N CA -0.127 52.877 53.050 -0.076 0.000 0.905 65 N CB 0.517 38.968 38.487 -0.059 0.000 1.128 65 N HN -0.244 nan 8.380 nan 0.000 0.512 66 M N 2.551 122.119 119.600 -0.054 0.000 2.383 66 M HA 0.487 4.967 4.480 0.000 0.000 0.325 66 M C -0.929 175.365 176.300 -0.009 0.000 1.092 66 M CA -1.014 54.269 55.300 -0.030 0.000 0.961 66 M CB 1.634 34.225 32.600 -0.014 0.000 1.672 66 M HN 0.108 nan 8.290 nan 0.000 0.438 67 V N 1.666 121.582 119.914 0.005 0.000 2.680 67 V HA 0.402 4.522 4.120 0.000 0.000 0.309 67 V C -0.518 175.589 176.094 0.022 0.000 1.052 67 V CA -0.733 61.571 62.300 0.008 0.000 0.908 67 V CB 2.304 34.128 31.823 0.001 0.000 1.001 67 V HN 0.819 nan 8.190 nan 0.000 0.431 68 E N 2.952 123.163 120.200 0.018 0.000 2.055 68 E HA 0.430 4.780 4.350 0.000 0.000 0.274 68 E C -0.999 175.606 176.600 0.008 0.000 0.949 68 E CA -0.315 56.097 56.400 0.019 0.000 0.775 68 E CB 1.334 31.045 29.700 0.017 0.000 1.097 68 E HN 0.442 nan 8.360 nan 0.000 0.404 69 V N 7.472 127.391 119.914 0.008 0.000 2.372 69 V HA 0.238 4.358 4.120 0.000 0.000 0.261 69 V C -1.928 174.157 176.094 -0.015 0.000 1.055 69 V CA -1.667 60.630 62.300 -0.005 0.000 0.930 69 V CB 0.848 32.670 31.823 -0.001 0.000 1.031 69 V HN 0.720 nan 8.190 nan 0.000 0.479 70 P HA 0.107 nan 4.420 nan 0.000 0.238 70 P C 0.149 177.422 177.300 -0.044 0.000 1.679 70 P CA 0.197 63.274 63.100 -0.038 0.000 1.080 70 P CB -0.146 31.520 31.700 -0.056 0.000 1.961 71 L N 1.211 122.417 121.223 -0.029 0.000 2.479 71 L HA 0.067 4.407 4.340 0.000 0.000 0.270 71 L C 1.013 177.866 176.870 -0.028 0.000 1.236 71 L CA 0.560 55.384 54.840 -0.027 0.000 0.823 71 L CB 0.136 42.186 42.059 -0.016 0.000 1.098 71 L HN 0.266 nan 8.230 nan 0.000 0.500 72 Q N 2.513 122.298 119.800 -0.025 0.000 3.345 72 Q HA 0.128 4.468 4.340 0.000 0.000 0.204 72 Q C -0.522 175.469 176.000 -0.015 0.000 0.847 72 Q CA -0.231 55.559 55.803 -0.021 0.000 0.780 72 Q CB 0.889 29.611 28.738 -0.027 0.000 1.426 72 Q HN 0.797 nan 8.270 nan 0.000 0.460 73 N N 0.853 119.546 118.700 -0.011 0.000 2.882 73 N HA -0.236 4.504 4.740 0.000 0.000 0.249 73 N C 0.569 176.075 175.510 -0.007 0.000 1.079 73 N CA 0.611 53.656 53.050 -0.008 0.000 0.800 73 N CB -0.565 37.918 38.487 -0.006 0.000 1.124 73 N HN 0.997 nan 8.380 nan 0.000 0.557 74 G N -1.538 107.256 108.800 -0.009 0.000 2.175 74 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 74 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 74 G C 0.006 174.901 174.900 -0.008 0.000 0.982 74 G CA 0.918 46.014 45.100 -0.007 0.000 0.641 74 G HN 0.712 nan 8.290 nan 0.000 0.527 75 T N -0.435 114.112 114.554 -0.013 0.000 2.916 75 T HA 0.696 5.046 4.350 0.000 0.000 0.292 75 T C -0.126 174.555 174.700 -0.031 0.000 1.064 75 T CA -0.585 61.505 62.100 -0.015 0.000 1.011 75 T CB 1.134 69.996 68.868 -0.010 0.000 1.152 75 T HN 0.325 nan 8.240 nan 0.000 0.510 76 I N 3.980 124.528 120.570 -0.038 0.000 2.720 76 I HA 0.304 4.474 4.170 0.000 0.000 0.287 76 I C -1.125 174.921 176.117 -0.117 0.000 1.090 76 I CA -2.192 59.061 61.300 -0.078 0.000 1.384 76 I CB 1.100 39.063 38.000 -0.062 0.000 1.420 76 I HN 0.487 nan 8.210 nan 0.000 0.575 77 P HA -0.067 nan 4.420 nan 0.000 0.239 77 P C -0.819 176.327 177.300 -0.257 0.000 1.184 77 P CA 1.176 64.120 63.100 -0.260 0.000 0.760 77 P CB -0.277 31.229 31.700 -0.324 0.000 0.884 78 H N -3.719 115.355 119.070 0.006 0.000 2.842 78 H HA 0.303 4.859 4.556 0.000 0.000 0.249 78 H C -1.276 174.057 175.328 0.007 0.000 1.464 78 H CA -1.088 54.964 56.048 0.006 0.000 1.119 78 H CB -0.951 28.814 29.762 0.006 0.000 1.730 78 H HN -0.262 nan 8.280 nan 0.000 0.555 79 E N 0.685 121.067 120.200 0.302 0.000 2.248 79 E HA 0.633 4.983 4.350 0.000 0.000 0.272 79 E C -0.571 176.104 176.600 0.125 0.000 1.008 79 E CA -0.696 55.798 56.400 0.156 0.000 0.856 79 E CB 1.578 31.312 29.700 0.056 0.000 1.120 79 E HN 0.647 nan 8.360 nan 0.000 0.397 80 I N -1.919 118.708 120.570 0.095 0.000 2.775 80 I HA 0.370 4.540 4.170 0.000 0.000 0.295 80 I C -0.978 175.167 176.117 0.045 0.000 1.287 80 I CA -0.919 60.419 61.300 0.063 0.000 1.029 80 I CB 2.004 40.069 38.000 0.109 0.000 1.282 80 I HN 0.416 nan 8.210 nan 0.000 0.426 81 E N 3.338 123.556 120.200 0.030 0.000 2.346 81 E HA 0.499 4.849 4.350 0.000 0.000 0.239 81 E C -1.337 175.285 176.600 0.037 0.000 0.943 81 E CA -0.585 55.833 56.400 0.030 0.000 0.751 81 E CB 2.242 31.953 29.700 0.018 0.000 1.241 81 E HN 0.460 nan 8.360 nan 0.000 0.423 82 V N 3.634 123.579 119.914 0.052 0.000 2.432 82 V HA 0.094 4.214 4.120 0.000 0.000 0.275 82 V C -0.162 175.984 176.094 0.085 0.000 1.043 82 V CA -0.330 62.011 62.300 0.069 0.000 0.925 82 V CB 1.198 33.070 31.823 0.082 0.000 0.985 82 V HN 0.549 nan 8.190 nan 0.000 0.466 83 E N 5.819 126.068 120.200 0.082 0.000 2.055 83 E HA 0.318 4.668 4.350 0.000 0.000 0.274 83 E C -0.929 175.747 176.600 0.125 0.000 0.949 83 E CA -0.479 55.972 56.400 0.084 0.000 0.775 83 E CB 1.088 30.810 29.700 0.037 0.000 1.097 83 E HN 0.494 nan 8.360 nan 0.000 0.404 84 F N 4.230 124.191 119.950 0.018 0.000 2.313 84 F HA 0.456 4.983 4.527 -0.000 0.000 0.369 84 F C 1.079 176.892 175.800 0.022 0.000 1.109 84 F CA 0.632 58.649 58.000 0.028 0.000 1.132 84 F CB 0.450 39.484 39.000 0.056 0.000 1.291 84 F HN 0.847 nan 8.300 nan 0.000 0.496 85 G N 4.129 112.702 108.800 -0.379 0.000 2.574 85 G HA2 -0.384 3.576 3.960 0.000 0.000 0.301 85 G HA3 -0.384 3.576 3.960 0.000 0.000 0.301 85 G C 0.940 175.792 174.900 -0.079 0.000 1.166 85 G CA 0.451 45.384 45.100 -0.279 0.000 0.971 85 G HN 1.329 nan 8.290 nan 0.000 0.542 86 A N -0.317 122.494 122.820 -0.014 0.000 2.044 86 A HA 0.625 4.945 4.320 0.000 0.000 0.213 86 A C 1.615 179.219 177.584 0.035 0.000 1.169 86 A CA 1.818 53.858 52.037 0.005 0.000 0.724 86 A CB -0.155 18.847 19.000 0.003 0.000 0.840 86 A HN 1.419 nan 8.150 nan 0.000 0.463 87 S N 0.059 115.808 115.700 0.083 0.000 2.584 87 S HA 0.476 4.946 4.470 0.000 0.000 0.273 87 S C -0.184 174.473 174.600 0.095 0.000 1.311 87 S CA -0.374 57.878 58.200 0.086 0.000 1.034 87 S CB 1.206 64.469 63.200 0.106 0.000 0.939 87 S HN 0.433 nan 8.310 nan 0.000 0.513 88 K N 1.933 122.371 120.400 0.063 0.000 2.471 88 K HA 0.511 4.831 4.320 0.000 0.000 0.252 88 K C -1.614 175.014 176.600 0.045 0.000 0.938 88 K CA -0.555 55.766 56.287 0.057 0.000 0.796 88 K CB 0.816 33.338 32.500 0.037 0.000 1.161 88 K HN 0.391 nan 8.250 nan 0.000 0.425 89 I N 4.501 125.101 120.570 0.050 0.000 2.603 89 I HA 0.459 4.629 4.170 0.000 0.000 0.300 89 I C -1.138 175.000 176.117 0.034 0.000 1.017 89 I CA -1.125 60.196 61.300 0.036 0.000 1.098 89 I CB 2.036 40.056 38.000 0.032 0.000 1.279 89 I HN 0.416 nan 8.210 nan 0.000 0.437 90 V N 7.413 127.343 119.914 0.028 0.000 2.577 90 V HA 0.516 4.636 4.120 0.000 0.000 0.303 90 V C -0.461 175.650 176.094 0.029 0.000 1.042 90 V CA -0.625 61.691 62.300 0.028 0.000 0.872 90 V CB 2.050 33.887 31.823 0.022 0.000 0.998 90 V HN 0.436 nan 8.190 nan 0.000 0.423 91 L N 4.416 125.661 121.223 0.038 0.000 2.385 91 L HA 0.699 5.039 4.340 0.000 0.000 0.273 91 L C -0.424 176.476 176.870 0.050 0.000 0.990 91 L CA -0.667 54.197 54.840 0.039 0.000 0.821 91 L CB 2.221 44.304 42.059 0.040 0.000 1.279 91 L HN 0.485 nan 8.230 nan 0.000 0.412 92 K N 3.392 123.816 120.400 0.040 0.000 2.371 92 K HA 0.569 4.889 4.320 0.000 0.000 0.251 92 K C -2.593 174.028 176.600 0.035 0.000 0.934 92 K CA -1.692 54.621 56.287 0.043 0.000 0.798 92 K CB 3.146 35.664 32.500 0.031 0.000 1.204 92 K HN 0.263 nan 8.250 nan 0.000 0.427 93 P HA 0.264 nan 4.420 nan 0.000 0.275 93 P C -1.317 175.994 177.300 0.018 0.000 1.266 93 P CA -0.365 62.749 63.100 0.023 0.000 0.793 93 P CB 1.103 32.819 31.700 0.027 0.000 1.074 94 A N -0.570 122.257 122.820 0.011 0.000 2.610 94 A HA 0.662 4.982 4.320 0.000 0.000 0.291 94 A C -0.954 176.634 177.584 0.006 0.000 1.086 94 A CA -0.562 51.481 52.037 0.010 0.000 0.677 94 A CB 0.879 19.884 19.000 0.009 0.000 1.278 94 A HN 0.561 nan 8.150 nan 0.000 0.414 95 A N 0.985 123.809 122.820 0.006 0.000 2.332 95 A HA 0.729 5.049 4.320 0.000 0.000 0.258 95 A C -2.509 175.077 177.584 0.003 0.000 1.087 95 A CA -1.427 50.612 52.037 0.004 0.000 0.802 95 A CB -0.592 18.410 19.000 0.005 0.000 1.042 95 A HN 0.509 nan 8.150 nan 0.000 0.489 96 P HA 0.185 nan 4.420 nan 0.000 0.264 96 P C 1.089 178.390 177.300 0.002 0.000 1.179 96 P CA 2.250 65.350 63.100 0.001 0.000 0.763 96 P CB 0.524 32.224 31.700 0.001 0.000 0.806 97 G N 1.584 110.385 108.800 0.002 0.000 2.317 97 G HA2 -0.308 3.652 3.960 0.000 0.000 0.227 97 G HA3 -0.308 3.652 3.960 0.000 0.000 0.227 97 G C 1.330 176.232 174.900 0.003 0.000 1.042 97 G CA 0.535 45.636 45.100 0.002 0.000 0.623 97 G HN 0.461 nan 8.290 nan 0.000 0.509 98 T N 0.851 115.407 114.554 0.003 0.000 2.570 98 T HA 0.285 4.635 4.350 0.000 0.000 0.266 98 T C 2.100 176.802 174.700 0.004 0.000 1.071 98 T CA 3.020 65.123 62.100 0.004 0.000 1.172 98 T CB -0.801 68.070 68.868 0.005 0.000 0.864 98 T HN 2.450 nan 8.240 nan 0.000 0.421 99 G N -0.449 108.353 108.800 0.004 0.000 2.466 99 G HA2 -0.067 3.893 3.960 0.000 0.000 0.316 99 G HA3 -0.067 3.893 3.960 0.000 0.000 0.316 99 G C -0.761 174.142 174.900 0.005 0.000 1.270 99 G CA -0.560 44.543 45.100 0.004 0.000 0.982 99 G HN 0.660 nan 8.290 nan 0.000 0.506 100 V N 0.938 120.855 119.914 0.005 0.000 2.218 100 V HA 0.424 4.544 4.120 0.000 0.000 0.261 100 V C 0.760 176.858 176.094 0.005 0.000 1.142 100 V CA -0.248 62.056 62.300 0.005 0.000 0.965 100 V CB 0.430 32.256 31.823 0.006 0.000 1.190 100 V HN 0.539 nan 8.190 nan 0.000 0.478 101 I N 4.334 124.907 120.570 0.006 0.000 2.278 101 I HA 0.650 4.820 4.170 0.000 0.000 0.296 101 I C 0.565 176.685 176.117 0.006 0.000 1.121 101 I CA 0.354 61.658 61.300 0.006 0.000 1.267 101 I CB 0.392 38.395 38.000 0.006 0.000 1.447 101 I HN 0.686 nan 8.210 nan 0.000 0.509 102 A N 4.503 127.326 122.820 0.005 0.000 2.601 102 A HA 0.751 5.071 4.320 0.000 0.000 0.291 102 A C -0.225 177.360 177.584 0.002 0.000 1.075 102 A CA -0.461 51.579 52.037 0.004 0.000 0.671 102 A CB 0.592 19.595 19.000 0.005 0.000 1.277 102 A HN 0.599 nan 8.150 nan 0.000 0.417 103 G N -0.796 108.004 108.800 0.001 0.000 2.667 103 G HA2 0.560 4.520 3.960 0.000 0.000 0.250 103 G HA3 0.560 4.520 3.960 0.000 0.000 0.250 103 G C 1.168 176.067 174.900 -0.002 0.000 1.212 103 G CA 0.454 45.553 45.100 -0.002 0.000 0.874 103 G HN 1.866 nan 8.290 nan 0.000 0.561 104 A N -0.052 122.766 122.820 -0.002 0.000 1.883 104 A HA -0.064 4.256 4.320 0.000 0.000 0.217 104 A C 2.609 180.191 177.584 -0.003 0.000 1.186 104 A CA 2.132 54.168 52.037 -0.001 0.000 0.624 104 A CB -0.773 18.227 19.000 0.000 0.000 0.822 104 A HN 0.623 nan 8.150 nan 0.000 0.444 105 V N 0.559 120.466 119.914 -0.011 0.000 2.231 105 V HA -0.221 3.899 4.120 0.000 0.000 0.248 105 V C -0.022 176.065 176.094 -0.012 0.000 1.054 105 V CA 2.717 65.006 62.300 -0.018 0.000 1.015 105 V CB -1.751 30.050 31.823 -0.037 0.000 0.638 105 V HN 0.416 nan 8.190 nan 0.000 0.444 106 P HA -0.121 nan 4.420 nan 0.000 0.218 106 P C 1.645 178.947 177.300 0.002 0.000 1.149 106 P CA 1.313 64.411 63.100 -0.004 0.000 0.817 106 P CB -0.054 31.645 31.700 -0.002 0.000 0.785 107 R N 0.334 120.835 120.500 0.002 0.000 2.127 107 R HA -0.142 4.198 4.340 0.000 0.000 0.219 107 R C 2.075 178.380 176.300 0.009 0.000 1.133 107 R CA 1.873 57.976 56.100 0.006 0.000 0.890 107 R CB -1.293 29.010 30.300 0.005 0.000 0.804 107 R HN -0.015 nan 8.270 nan 0.000 0.443 108 A N 1.269 124.095 122.820 0.010 0.000 1.886 108 A HA -0.328 3.992 4.320 0.000 0.000 0.240 108 A C 2.293 179.888 177.584 0.018 0.000 1.875 108 A CA 2.650 54.696 52.037 0.015 0.000 0.760 108 A CB -1.329 17.680 19.000 0.015 0.000 0.849 108 A HN 0.573 nan 8.150 nan 0.000 0.505 109 I N -0.839 119.740 120.570 0.015 0.000 2.099 109 I HA -0.292 3.878 4.170 0.000 0.000 0.239 109 I C 2.572 178.700 176.117 0.018 0.000 1.066 109 I CA 1.705 63.016 61.300 0.018 0.000 1.324 109 I CB -0.506 37.501 38.000 0.011 0.000 1.037 109 I HN 0.386 nan 8.210 nan 0.000 0.401 110 L N 0.450 121.680 121.223 0.013 0.000 1.990 110 L HA -0.283 4.057 4.340 0.000 0.000 0.213 110 L C 2.633 179.511 176.870 0.014 0.000 1.072 110 L CA 1.762 56.609 54.840 0.012 0.000 0.755 110 L CB -0.705 41.360 42.059 0.009 0.000 0.889 110 L HN 0.307 nan 8.230 nan 0.000 0.432 111 E N -0.235 119.974 120.200 0.015 0.000 2.038 111 E HA -0.245 4.105 4.350 0.000 0.000 0.195 111 E C 2.090 178.703 176.600 0.021 0.000 1.000 111 E CA 0.948 57.358 56.400 0.015 0.000 0.803 111 E CB -0.173 29.536 29.700 0.015 0.000 0.750 111 E HN 0.313 nan 8.360 nan 0.000 0.448 112 L N 0.302 121.542 121.223 0.029 0.000 2.642 112 L HA -0.076 4.264 4.340 0.000 0.000 0.236 112 L C 1.889 178.787 176.870 0.047 0.000 1.169 112 L CA 0.877 55.742 54.840 0.042 0.000 0.851 112 L CB -0.798 41.292 42.059 0.052 0.000 0.968 112 L HN 0.115 nan 8.230 nan 0.000 0.453 113 A N -1.384 121.456 122.820 0.033 0.000 2.267 113 A HA 0.389 4.709 4.320 0.000 0.000 0.213 113 A C 1.589 179.185 177.584 0.022 0.000 1.192 113 A CA 0.705 52.761 52.037 0.032 0.000 0.851 113 A CB 0.060 19.073 19.000 0.022 0.000 0.881 113 A HN 0.454 nan 8.150 nan 0.000 0.494 114 G N -0.957 107.853 108.800 0.017 0.000 2.142 114 G HA2 -0.131 3.829 3.960 0.000 0.000 0.225 114 G HA3 -0.131 3.829 3.960 0.000 0.000 0.225 114 G C 0.004 174.906 174.900 0.003 0.000 1.015 114 G CA 0.077 45.181 45.100 0.008 0.000 0.716 114 G HN 0.701 nan 8.290 nan 0.000 0.508 115 V N -0.253 119.664 119.914 0.004 0.000 2.837 115 V HA 0.815 4.935 4.120 0.000 0.000 0.310 115 V C 1.157 177.252 176.094 0.002 0.000 1.059 115 V CA 0.727 63.027 62.300 0.001 0.000 1.004 115 V CB 1.818 33.642 31.823 0.001 0.000 1.045 115 V HN 0.415 nan 8.190 nan 0.000 0.465 116 T N -0.378 114.176 114.554 0.000 0.000 3.147 116 T HA 0.189 4.539 4.350 0.000 0.000 0.275 116 T C -0.332 174.369 174.700 0.002 0.000 0.879 116 T CA -0.114 61.986 62.100 0.001 0.000 0.863 116 T CB 0.379 69.247 68.868 0.000 0.000 1.236 116 T HN 0.634 nan 8.240 nan 0.000 0.582 117 D N 1.339 121.740 120.400 0.001 0.000 2.358 117 D HA 0.534 5.174 4.640 0.000 0.000 0.253 117 D C -1.244 175.058 176.300 0.003 0.000 1.288 117 D CA -0.130 53.871 54.000 0.002 0.000 0.950 117 D CB 1.953 42.754 40.800 0.002 0.000 1.197 117 D HN 0.311 nan 8.370 nan 0.000 0.550 118 I N 1.247 121.820 120.570 0.006 0.000 2.775 118 I HA 0.350 4.520 4.170 0.000 0.000 0.295 118 I C -1.719 174.405 176.117 0.010 0.000 1.287 118 I CA -0.704 60.601 61.300 0.008 0.000 1.029 118 I CB 2.424 40.428 38.000 0.007 0.000 1.282 118 I HN 0.073 nan 8.210 nan 0.000 0.426 119 L N 5.972 127.204 121.223 0.014 0.000 2.307 119 L HA 0.576 4.916 4.340 0.000 0.000 0.284 119 L C -0.503 176.376 176.870 0.016 0.000 1.023 119 L CA -0.287 54.561 54.840 0.014 0.000 0.810 119 L CB 1.918 43.986 42.059 0.014 0.000 1.231 119 L HN 0.572 nan 8.230 nan 0.000 0.423 120 T N 2.219 116.781 114.554 0.013 0.000 2.900 120 T HA 0.564 4.913 4.350 0.000 0.000 0.295 120 T C -1.113 173.593 174.700 0.011 0.000 1.044 120 T CA -0.677 61.431 62.100 0.013 0.000 0.995 120 T CB 2.148 71.023 68.868 0.011 0.000 1.072 120 T HN 0.280 nan 8.240 nan 0.000 0.473 121 K N 2.497 122.905 120.400 0.013 0.000 2.619 121 K HA 0.311 4.631 4.320 0.000 0.000 0.251 121 K C -1.156 175.451 176.600 0.011 0.000 0.987 121 K CA -0.384 55.909 56.287 0.011 0.000 0.844 121 K CB 1.129 33.635 32.500 0.011 0.000 1.237 121 K HN 0.564 nan 8.250 nan 0.000 0.447 122 E N 4.277 124.482 120.200 0.008 0.000 2.289 122 E HA 0.398 4.748 4.350 0.000 0.000 0.278 122 E C -0.410 176.196 176.600 0.010 0.000 1.032 122 E CA -0.456 55.950 56.400 0.009 0.000 0.854 122 E CB 1.024 30.726 29.700 0.003 0.000 1.046 122 E HN 0.385 nan 8.360 nan 0.000 0.409 123 L N 1.691 122.923 121.223 0.014 0.000 2.409 123 L HA 0.633 4.973 4.340 0.000 0.000 0.262 123 L C 0.414 177.293 176.870 0.015 0.000 0.992 123 L CA -0.728 54.119 54.840 0.012 0.000 0.817 123 L CB 2.014 44.081 42.059 0.013 0.000 1.350 123 L HN 0.867 nan 8.230 nan 0.000 0.411 124 G N 1.373 110.179 108.800 0.010 0.000 2.660 124 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 124 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 124 G C -0.149 174.756 174.900 0.008 0.000 1.345 124 G CA -0.259 44.847 45.100 0.010 0.000 0.877 124 G HN 1.052 nan 8.290 nan 0.000 0.549 125 S N -0.038 115.667 115.700 0.009 0.000 2.714 125 S HA 0.173 4.643 4.470 0.000 0.000 0.318 125 S C 1.111 175.713 174.600 0.004 0.000 1.219 125 S CA 0.762 58.965 58.200 0.004 0.000 1.175 125 S CB 0.394 63.596 63.200 0.005 0.000 0.961 125 S HN 0.784 nan 8.310 nan 0.000 0.518 126 R N 2.352 122.849 120.500 -0.004 0.000 2.535 126 R HA 0.069 4.409 4.340 0.000 0.000 0.233 126 R C 0.738 177.024 176.300 -0.023 0.000 1.202 126 R CA -0.161 55.934 56.100 -0.009 0.000 1.205 126 R CB -0.491 29.804 30.300 -0.009 0.000 1.153 126 R HN 0.714 nan 8.270 nan 0.000 0.512 127 N N 2.263 120.948 118.700 -0.026 0.000 2.412 127 N HA -0.038 4.702 4.740 0.000 0.000 0.258 127 N C -1.532 173.930 175.510 -0.079 0.000 1.236 127 N CA -1.047 51.973 53.050 -0.050 0.000 0.882 127 N CB 1.206 39.662 38.487 -0.052 0.000 1.066 127 N HN -0.010 nan 8.380 nan 0.000 0.465 128 P HA -0.131 nan 4.420 nan 0.000 0.210 128 P C 1.633 178.800 177.300 -0.223 0.000 1.191 128 P CA 0.923 63.949 63.100 -0.122 0.000 0.917 128 P CB 0.132 31.775 31.700 -0.095 0.000 0.778 129 I N 0.572 120.959 120.570 -0.305 0.000 2.358 129 I HA -0.257 3.913 4.170 0.000 0.000 0.257 129 I C 2.083 177.811 176.117 -0.647 0.000 1.123 129 I CA 1.589 62.551 61.300 -0.563 0.000 1.393 129 I CB -1.176 36.425 38.000 -0.665 0.000 1.073 129 I HN 0.057 nan 8.210 nan 0.000 0.437 130 N N -0.838 117.654 118.700 -0.347 0.000 2.415 130 N HA 0.089 4.829 4.740 0.000 0.000 0.174 130 N C 1.853 177.262 175.510 -0.167 0.000 1.048 130 N CA 0.454 53.375 53.050 -0.214 0.000 0.895 130 N CB 0.236 38.768 38.487 0.075 0.000 1.036 130 N HN 0.202 nan 8.380 nan 0.000 0.449 131 I N 1.753 122.241 120.570 -0.135 0.000 2.286 131 I HA -0.097 4.073 4.170 0.000 0.000 0.245 131 I C 2.317 178.361 176.117 -0.123 0.000 1.104 131 I CA 0.503 61.755 61.300 -0.080 0.000 1.397 131 I CB -1.168 36.799 38.000 -0.055 0.000 1.072 131 I HN -0.042 nan 8.210 nan 0.000 0.417 132 A N 0.607 123.320 122.820 -0.179 0.000 1.849 132 A HA -0.277 4.043 4.320 0.000 0.000 0.217 132 A C 2.352 179.867 177.584 -0.116 0.000 1.202 132 A CA 1.764 53.715 52.037 -0.143 0.000 0.629 132 A CB -1.483 17.404 19.000 -0.188 0.000 0.834 132 A HN 0.450 nan 8.150 nan 0.000 0.447 133 Y N -0.368 119.671 120.300 -0.436 0.000 2.181 133 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 133 Y C 3.023 178.554 175.900 -0.615 0.000 1.179 133 Y CA 0.480 58.167 58.100 -0.688 0.000 1.179 133 Y CB -0.353 37.256 38.460 -1.417 0.000 0.973 133 Y HN 0.451 nan 8.280 nan 0.000 0.519 134 A N 0.111 122.742 122.820 -0.315 0.000 1.851 134 A HA -0.234 4.086 4.320 0.000 0.000 0.216 134 A C 2.214 179.788 177.584 -0.016 0.000 1.195 134 A CA 2.363 54.373 52.037 -0.045 0.000 0.622 134 A CB -1.371 17.664 19.000 0.059 0.000 0.831 134 A HN 0.382 nan 8.150 nan 0.000 0.444 135 T N 0.100 114.637 114.554 -0.029 0.000 2.570 135 T HA -0.243 4.107 4.350 0.000 0.000 0.266 135 T C 2.008 176.703 174.700 -0.008 0.000 1.071 135 T CA 2.076 64.170 62.100 -0.010 0.000 1.172 135 T CB -0.350 68.509 68.868 -0.015 0.000 0.864 135 T HN 0.312 nan 8.240 nan 0.000 0.421 136 M N 0.908 120.494 119.600 -0.024 0.000 2.103 136 M HA -0.132 4.348 4.480 0.000 0.000 0.255 136 M C 2.291 178.581 176.300 -0.017 0.000 1.074 136 M CA 1.618 56.903 55.300 -0.024 0.000 1.090 136 M CB -1.220 31.354 32.600 -0.044 0.000 1.325 136 M HN 0.209 nan 8.290 nan 0.000 0.403 137 E N -0.082 120.108 120.200 -0.017 0.000 2.047 137 E HA -0.060 4.290 4.350 0.000 0.000 0.191 137 E C 2.098 178.720 176.600 0.038 0.000 0.987 137 E CA 1.432 57.846 56.400 0.023 0.000 0.799 137 E CB -0.320 29.428 29.700 0.080 0.000 0.752 137 E HN 0.453 nan 8.360 nan 0.000 0.449 138 A N 1.458 124.302 122.820 0.040 0.000 1.869 138 A HA -0.236 4.084 4.320 0.000 0.000 0.218 138 A C 2.473 180.083 177.584 0.044 0.000 1.203 138 A CA 1.835 53.901 52.037 0.048 0.000 0.638 138 A CB -1.006 18.019 19.000 0.042 0.000 0.831 138 A HN 0.251 nan 8.150 nan 0.000 0.450 139 L N -1.497 119.742 121.223 0.026 0.000 1.948 139 L HA -0.220 4.120 4.340 0.000 0.000 0.212 139 L C 2.765 179.646 176.870 0.018 0.000 1.074 139 L CA 1.943 56.794 54.840 0.017 0.000 0.753 139 L CB -0.642 41.422 42.059 0.008 0.000 0.888 139 L HN 0.524 nan 8.230 nan 0.000 0.432 140 R N 0.127 120.635 120.500 0.013 0.000 2.228 140 R HA -0.275 4.065 4.340 0.000 0.000 0.264 140 R C 2.130 178.444 176.300 0.024 0.000 1.179 140 R CA 2.036 58.144 56.100 0.012 0.000 0.998 140 R CB -0.169 30.133 30.300 0.005 0.000 0.885 140 R HN 0.540 nan 8.270 nan 0.000 0.466 141 Q N 0.108 119.932 119.800 0.039 0.000 2.331 141 Q HA 0.057 4.397 4.340 0.000 0.000 0.203 141 Q C 0.555 176.604 176.000 0.081 0.000 0.944 141 Q CA 0.062 55.898 55.803 0.056 0.000 0.892 141 Q CB 0.092 28.867 28.738 0.063 0.000 0.983 141 Q HN 0.364 nan 8.270 nan 0.000 0.482 142 L N 2.278 123.544 121.223 0.071 0.000 2.581 142 L HA -0.107 4.233 4.340 0.000 0.000 0.299 142 L C 0.373 177.267 176.870 0.040 0.000 1.261 142 L CA 0.625 55.496 54.840 0.050 0.000 0.866 142 L CB 0.017 42.038 42.059 -0.063 0.000 1.113 142 L HN 0.083 nan 8.230 nan 0.000 0.514 143 R N 1.223 121.762 120.500 0.065 0.000 2.795 143 R HA 0.566 4.906 4.340 0.000 0.000 0.275 143 R C -0.732 175.579 176.300 0.018 0.000 0.981 143 R CA -0.744 55.403 56.100 0.079 0.000 0.917 143 R CB 2.006 32.397 30.300 0.152 0.000 1.202 143 R HN 0.470 nan 8.270 nan 0.000 0.469 144 T N 0.869 115.432 114.554 0.016 0.000 2.912 144 T HA 0.169 4.519 4.350 0.000 0.000 0.288 144 T C 1.091 175.807 174.700 0.027 0.000 1.030 144 T CA -0.559 61.543 62.100 0.004 0.000 1.020 144 T CB 2.092 70.952 68.868 -0.014 0.000 1.056 144 T HN 0.385 nan 8.240 nan 0.000 0.480 145 K N 2.579 122.995 120.400 0.027 0.000 2.097 145 K HA -0.222 4.098 4.320 0.000 0.000 0.214 145 K C 2.112 178.725 176.600 0.021 0.000 1.052 145 K CA 2.424 58.728 56.287 0.028 0.000 0.932 145 K CB -0.846 31.666 32.500 0.020 0.000 0.716 145 K HN 0.642 nan 8.250 nan 0.000 0.455 146 A N 1.099 123.928 122.820 0.014 0.000 1.849 146 A HA -0.278 4.042 4.320 0.000 0.000 0.217 146 A C 1.853 179.445 177.584 0.014 0.000 1.202 146 A CA 2.604 54.647 52.037 0.011 0.000 0.629 146 A CB -1.323 17.681 19.000 0.007 0.000 0.834 146 A HN 0.585 nan 8.150 nan 0.000 0.447 147 D N -0.179 120.230 120.400 0.015 0.000 2.149 147 D HA -0.142 4.498 4.640 0.000 0.000 0.194 147 D C 1.762 178.075 176.300 0.022 0.000 1.001 147 D CA 1.518 55.529 54.000 0.018 0.000 0.849 147 D CB -0.754 40.059 40.800 0.022 0.000 0.939 147 D HN 0.259 nan 8.370 nan 0.000 0.449 148 V N 0.748 120.678 119.914 0.028 0.000 2.270 148 V HA -0.249 3.871 4.120 0.000 0.000 0.245 148 V C 2.472 178.577 176.094 0.019 0.000 1.043 148 V CA 1.987 64.303 62.300 0.027 0.000 1.014 148 V CB -0.690 31.154 31.823 0.034 0.000 0.645 148 V HN 0.267 nan 8.190 nan 0.000 0.447 149 E N 0.424 120.634 120.200 0.017 0.000 2.070 149 E HA -0.311 4.039 4.350 0.000 0.000 0.197 149 E C 2.513 179.119 176.600 0.011 0.000 1.004 149 E CA 1.525 57.933 56.400 0.013 0.000 0.805 149 E CB -0.194 29.512 29.700 0.011 0.000 0.744 149 E HN 0.307 nan 8.360 nan 0.000 0.451 150 R N 0.625 121.132 120.500 0.011 0.000 2.122 150 R HA -0.180 4.160 4.340 0.000 0.000 0.236 150 R C 2.606 178.911 176.300 0.009 0.000 1.129 150 R CA 1.686 57.792 56.100 0.010 0.000 0.925 150 R CB -0.996 29.310 30.300 0.010 0.000 0.850 150 R HN 0.355 nan 8.270 nan 0.000 0.431 151 L N 0.231 121.461 121.223 0.011 0.000 1.970 151 L HA -0.206 4.134 4.340 0.000 0.000 0.212 151 L C 2.520 179.395 176.870 0.008 0.000 1.071 151 L CA 1.744 56.590 54.840 0.010 0.000 0.751 151 L CB -0.541 41.526 42.059 0.012 0.000 0.889 151 L HN 0.259 nan 8.230 nan 0.000 0.432 152 R N -0.299 120.206 120.500 0.009 0.000 2.328 152 R HA -0.128 4.212 4.340 0.000 0.000 0.207 152 R C 1.887 178.190 176.300 0.006 0.000 1.056 152 R CA 0.485 56.590 56.100 0.007 0.000 1.016 152 R CB -0.143 30.162 30.300 0.008 0.000 0.872 152 R HN 0.384 nan 8.270 nan 0.000 0.471 153 K N 0.653 121.057 120.400 0.006 0.000 2.004 153 K HA 0.009 4.329 4.320 0.000 0.000 0.217 153 K C 0.829 177.432 176.600 0.005 0.000 1.026 153 K CA 1.058 57.348 56.287 0.005 0.000 0.979 153 K CB -0.374 32.129 32.500 0.006 0.000 0.818 153 K HN 0.170 nan 8.250 nan 0.000 0.447 154 G N 0.000 108.803 108.800 0.005 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.102 45.100 0.004 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925