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 2bwa_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVELcGRWDA RDVAGGRYRV INNVWGAETA QcIEVGLETG NFTITRADHD DATA SEQUENCE NGNNVAAYPA IYFGcHWGAc TSNSGLPRRV QELSDVRTSW TLTPITTGRW DATA SEQUENCE NAAYDIWFSP VTNSGNGYSG GAELMIWLNW NGGVMPGGSR VATVELAGAT DATA SEQUENCE WEVWYADWDW NYIAYRRTTP TTSVSELDLK AFIDDAVARG YIRPEWYLHA DATA SEQUENCE VETGFELWEG GAGLRSADFS VTVQKL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.711 174.700 0.018 0.000 1.109 2 T CA 0.000 62.115 62.100 0.025 0.000 1.349 2 T CB 0.000 68.885 68.868 0.028 0.000 0.612 3 V N -1.706 118.219 119.914 0.019 0.000 2.841 3 V HA 0.892 5.011 4.120 -0.003 0.000 0.310 3 V C -0.590 175.506 176.094 0.004 0.000 1.090 3 V CA -0.891 61.414 62.300 0.009 0.000 0.930 3 V CB 1.719 33.546 31.823 0.007 0.000 1.014 3 V HN 1.310 nan 8.190 nan 0.000 0.425 4 E N 3.338 123.535 120.200 -0.005 0.000 2.191 4 E HA 0.675 5.023 4.350 -0.003 0.000 0.278 4 E C -1.435 175.149 176.600 -0.025 0.000 0.972 4 E CA -0.852 55.540 56.400 -0.014 0.000 0.804 4 E CB 1.752 31.443 29.700 -0.016 0.000 1.110 4 E HN 0.837 nan 8.360 nan 0.000 0.394 5 L N 4.880 126.078 121.223 -0.041 0.000 2.319 5 L HA 0.385 4.723 4.340 -0.003 0.000 0.281 5 L C -0.177 176.656 176.870 -0.062 0.000 1.005 5 L CA -0.843 53.966 54.840 -0.051 0.000 0.828 5 L CB 1.332 43.348 42.059 -0.072 0.000 1.227 5 L HN 0.773 nan 8.230 nan 0.000 0.415 6 c N 1.071 119.637 118.600 -0.055 0.000 3.364 6 c HA 0.221 4.789 4.570 -0.003 0.000 0.340 6 c C 1.551 175.594 174.090 -0.079 0.000 1.336 6 c CA -0.424 55.865 56.329 -0.066 0.000 1.778 6 c CB 0.320 42.795 42.510 -0.058 0.000 2.398 6 c HN 0.944 nan 8.230 nan 0.000 0.667 7 G N 0.277 109.038 108.800 -0.065 0.000 2.491 7 G HA2 0.222 4.180 3.960 -0.003 0.000 0.238 7 G HA3 0.222 4.180 3.960 -0.003 0.000 0.238 7 G C 0.830 175.649 174.900 -0.135 0.000 1.277 7 G CA -0.148 44.908 45.100 -0.073 0.000 0.851 7 G HN 0.510 nan 8.290 nan 0.000 0.573 8 R N 0.836 121.193 120.500 -0.239 0.000 2.103 8 R HA -0.110 4.229 4.340 -0.003 0.000 0.242 8 R C 0.802 176.738 176.300 -0.606 0.000 1.142 8 R CA 1.642 57.427 56.100 -0.524 0.000 0.960 8 R CB -0.107 29.735 30.300 -0.763 0.000 0.858 8 R HN 0.720 nan 8.270 nan 0.000 0.439 9 W N 0.892 122.184 121.300 -0.013 0.000 2.693 9 W HA 0.287 4.945 4.660 -0.002 0.000 0.415 9 W C -0.676 175.831 176.519 -0.021 0.000 0.932 9 W CA -1.312 56.024 57.345 -0.014 0.000 2.200 9 W CB 0.503 29.955 29.460 -0.014 0.000 1.188 9 W HN -0.112 nan 8.180 nan 0.000 0.665 10 D N 1.599 122.063 120.400 0.107 0.000 2.400 10 D HA 0.405 5.044 4.640 -0.003 0.000 0.238 10 D C 0.249 176.577 176.300 0.046 0.000 1.157 10 D CA 0.770 54.804 54.000 0.057 0.000 0.889 10 D CB 1.302 42.100 40.800 -0.003 0.000 1.199 10 D HN 0.093 nan 8.370 nan 0.000 0.436 11 A N 1.274 124.113 122.820 0.032 0.000 2.612 11 A HA 0.752 5.071 4.320 -0.003 0.000 0.293 11 A C -1.016 176.567 177.584 -0.001 0.000 1.075 11 A CA -0.715 51.330 52.037 0.014 0.000 0.680 11 A CB 1.819 20.854 19.000 0.059 0.000 1.279 11 A HN 0.366 nan 8.150 nan 0.000 0.411 12 R N 0.783 121.271 120.500 -0.020 0.000 2.584 12 R HA 0.474 4.813 4.340 -0.003 0.000 0.276 12 R C -1.878 174.408 176.300 -0.023 0.000 1.046 12 R CA -0.390 55.702 56.100 -0.014 0.000 0.906 12 R CB 1.431 31.724 30.300 -0.012 0.000 1.215 12 R HN 0.776 nan 8.270 nan 0.000 0.449 13 D N 2.964 123.355 120.400 -0.015 0.000 2.350 13 D HA 0.328 4.966 4.640 -0.003 0.000 0.249 13 D C -0.048 176.255 176.300 0.005 0.000 1.119 13 D CA 0.175 54.161 54.000 -0.022 0.000 0.886 13 D CB 1.477 42.266 40.800 -0.018 0.000 1.195 13 D HN 0.336 nan 8.370 nan 0.000 0.437 14 V N -2.234 117.696 119.914 0.026 0.000 3.167 14 V HA 0.783 4.901 4.120 -0.003 0.000 0.310 14 V C 0.039 176.181 176.094 0.079 0.000 1.207 14 V CA -0.755 61.587 62.300 0.069 0.000 1.059 14 V CB 1.256 33.149 31.823 0.117 0.000 1.079 14 V HN 0.727 nan 8.190 nan 0.000 0.446 15 A N 0.543 123.421 122.820 0.097 0.000 2.610 15 A HA 0.232 4.550 4.320 -0.003 0.000 0.299 15 A C 1.945 179.526 177.584 -0.005 0.000 1.487 15 A CA 1.399 53.483 52.037 0.079 0.000 0.743 15 A CB -1.806 17.298 19.000 0.173 0.000 1.070 15 A HN 3.212 nan 8.150 nan 0.000 0.439 16 G N -1.712 107.090 108.800 0.004 0.000 2.187 16 G HA2 0.206 4.164 3.960 -0.003 0.000 0.261 16 G HA3 0.206 4.164 3.960 -0.003 0.000 0.261 16 G C 1.231 176.111 174.900 -0.033 0.000 1.000 16 G CA 1.053 46.146 45.100 -0.013 0.000 0.718 16 G HN 3.044 nan 8.290 nan 0.000 0.519 17 G N -1.074 107.702 108.800 -0.039 0.000 2.176 17 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.232 17 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.232 17 G C 1.032 175.872 174.900 -0.100 0.000 0.986 17 G CA 1.252 46.320 45.100 -0.053 0.000 0.643 17 G HN 1.123 nan 8.290 nan 0.000 0.522 18 R N -0.848 119.544 120.500 -0.181 0.000 2.115 18 R HA 0.158 4.497 4.340 -0.003 0.000 0.230 18 R C 0.542 176.590 176.300 -0.419 0.000 1.111 18 R CA 1.352 57.242 56.100 -0.350 0.000 0.976 18 R CB -0.085 29.851 30.300 -0.607 0.000 0.870 18 R HN 0.450 nan 8.270 nan 0.000 0.445 19 Y N -1.505 118.862 120.300 0.112 0.000 2.662 19 Y HA 0.519 5.067 4.550 -0.003 0.000 0.335 19 Y C -0.559 175.256 175.900 -0.142 0.000 1.066 19 Y CA -1.356 56.782 58.100 0.064 0.000 1.116 19 Y CB 1.172 39.756 38.460 0.206 0.000 1.308 19 Y HN -0.193 nan 8.280 nan 0.000 0.502 20 R N 0.309 120.688 120.500 -0.201 0.000 2.604 20 R HA 0.781 5.119 4.340 -0.003 0.000 0.281 20 R C -2.315 173.808 176.300 -0.294 0.000 1.020 20 R CA -0.626 55.269 56.100 -0.343 0.000 0.899 20 R CB 1.828 31.752 30.300 -0.627 0.000 1.205 20 R HN 0.555 nan 8.270 nan 0.000 0.450 21 V N 6.092 125.921 119.914 -0.142 0.000 2.435 21 V HA 0.494 4.612 4.120 -0.003 0.000 0.290 21 V C -0.034 175.976 176.094 -0.139 0.000 1.030 21 V CA -0.617 61.594 62.300 -0.149 0.000 0.881 21 V CB 1.536 33.285 31.823 -0.124 0.000 0.983 21 V HN 0.650 nan 8.190 nan 0.000 0.445 22 I N 1.021 121.486 120.570 -0.174 0.000 2.498 22 I HA 0.608 4.776 4.170 -0.003 0.000 0.290 22 I C 0.683 176.688 176.117 -0.187 0.000 1.032 22 I CA -0.643 60.595 61.300 -0.103 0.000 1.073 22 I CB 1.869 39.855 38.000 -0.024 0.000 1.251 22 I HN 0.398 nan 8.210 nan 0.000 0.426 23 N N 3.893 122.517 118.700 -0.127 0.000 2.142 23 N HA -0.207 4.531 4.740 -0.003 0.000 0.186 23 N C 0.789 176.250 175.510 -0.081 0.000 1.023 23 N CA 1.513 54.471 53.050 -0.153 0.000 0.852 23 N CB -0.179 38.239 38.487 -0.116 0.000 0.998 23 N HN 0.890 nan 8.380 nan 0.000 0.424 24 N N -0.841 117.872 118.700 0.022 0.000 2.714 24 N HA -0.161 4.577 4.740 -0.003 0.000 0.253 24 N C -1.502 174.049 175.510 0.068 0.000 1.024 24 N CA 0.443 53.593 53.050 0.165 0.000 0.726 24 N CB -1.274 37.340 38.487 0.211 0.000 0.908 24 N HN 0.037 nan 8.380 nan 0.000 0.542 25 V N 2.870 122.629 119.914 -0.259 0.000 2.223 25 V HA 0.091 4.210 4.120 -0.003 0.000 0.249 25 V C 1.659 177.451 176.094 -0.503 0.000 1.233 25 V CA 0.061 62.145 62.300 -0.360 0.000 1.131 25 V CB -0.671 30.948 31.823 -0.340 0.000 1.298 25 V HN 0.577 nan 8.190 nan 0.000 0.498 26 W N 2.656 123.797 121.300 -0.265 0.000 2.812 26 W HA 0.314 4.973 4.660 -0.001 0.000 0.263 26 W C 0.906 177.396 176.519 -0.048 0.000 1.284 26 W CA 0.462 57.766 57.345 -0.068 0.000 1.430 26 W CB 0.054 29.633 29.460 0.197 0.000 1.088 26 W HN 0.576 nan 8.180 nan 0.000 0.623 27 G N 1.052 109.275 108.800 -0.962 0.000 3.707 27 G HA2 0.488 4.446 3.960 -0.003 0.000 0.286 27 G HA3 0.488 4.446 3.960 -0.003 0.000 0.286 27 G C -0.081 174.537 174.900 -0.470 0.000 1.112 27 G CA 0.431 45.041 45.100 -0.817 0.000 0.861 27 G HN 0.378 nan 8.290 nan 0.000 0.534 28 A N -0.636 121.977 122.820 -0.344 0.000 2.490 28 A HA 0.641 4.960 4.320 -0.003 0.000 0.292 28 A C -0.281 177.211 177.584 -0.153 0.000 1.047 28 A CA -0.513 51.399 52.037 -0.208 0.000 0.632 28 A CB 0.330 19.212 19.000 -0.196 0.000 1.323 28 A HN 0.026 nan 8.150 nan 0.000 0.448 29 E N 0.170 120.318 120.200 -0.087 0.000 2.498 29 E HA 0.127 4.475 4.350 -0.003 0.000 0.203 29 E C 0.017 176.584 176.600 -0.055 0.000 1.013 29 E CA 0.529 56.880 56.400 -0.080 0.000 0.927 29 E CB 0.495 30.159 29.700 -0.059 0.000 1.012 29 E HN 0.806 nan 8.360 nan 0.000 0.482 30 T N 0.319 114.869 114.554 -0.007 0.000 2.932 30 T HA 0.327 4.675 4.350 -0.003 0.000 0.312 30 T C 0.558 175.204 174.700 -0.090 0.000 1.071 30 T CA -0.478 61.607 62.100 -0.025 0.000 1.128 30 T CB 1.329 70.223 68.868 0.044 0.000 0.984 30 T HN 0.068 nan 8.240 nan 0.000 0.549 31 A N 1.930 124.652 122.820 -0.162 0.000 2.466 31 A HA 0.472 4.790 4.320 -0.003 0.000 0.238 31 A C 0.344 177.771 177.584 -0.263 0.000 1.074 31 A CA -0.374 51.560 52.037 -0.172 0.000 0.774 31 A CB 0.119 19.034 19.000 -0.141 0.000 1.015 31 A HN 0.969 nan 8.150 nan 0.000 0.498 32 Q N 0.045 119.749 119.800 -0.161 0.000 2.518 32 Q HA 0.472 4.811 4.340 -0.003 0.000 0.254 32 Q C -2.144 173.804 176.000 -0.087 0.000 0.962 32 Q CA -0.570 55.157 55.803 -0.126 0.000 0.982 32 Q CB 1.558 30.300 28.738 0.006 0.000 1.516 32 Q HN 0.879 nan 8.270 nan 0.000 0.426 33 c N 3.957 122.511 118.600 -0.077 0.000 2.797 33 c HA 0.820 5.389 4.570 -0.003 0.000 0.306 33 c C -0.526 173.533 174.090 -0.051 0.000 1.207 33 c CA -0.710 55.580 56.329 -0.066 0.000 1.507 33 c CB 1.055 43.530 42.510 -0.058 0.000 2.028 33 c HN 0.780 nan 8.230 nan 0.000 0.475 34 I N -0.616 119.920 120.570 -0.057 0.000 2.689 34 I HA 0.780 4.949 4.170 -0.003 0.000 0.299 34 I C -0.888 175.227 176.117 -0.003 0.000 1.059 34 I CA -0.405 60.880 61.300 -0.024 0.000 1.055 34 I CB 1.944 39.857 38.000 -0.145 0.000 1.243 34 I HN 0.523 nan 8.210 nan 0.000 0.425 35 E N 4.476 124.710 120.200 0.056 0.000 2.113 35 E HA 0.522 4.870 4.350 -0.003 0.000 0.273 35 E C -1.506 175.157 176.600 0.105 0.000 0.924 35 E CA -0.536 55.895 56.400 0.051 0.000 0.764 35 E CB 1.618 31.340 29.700 0.037 0.000 1.104 35 E HN 0.555 nan 8.360 nan 0.000 0.406 36 V N 3.701 123.662 119.914 0.078 0.000 2.435 36 V HA 0.645 4.763 4.120 -0.003 0.000 0.290 36 V C 0.684 176.830 176.094 0.085 0.000 1.030 36 V CA -0.682 61.684 62.300 0.111 0.000 0.881 36 V CB 1.831 33.691 31.823 0.062 0.000 0.983 36 V HN 0.781 nan 8.190 nan 0.000 0.445 37 G N 3.295 112.157 108.800 0.103 0.000 2.333 37 G HA2 0.467 4.425 3.960 -0.003 0.000 0.290 37 G HA3 0.467 4.425 3.960 -0.003 0.000 0.290 37 G C 0.608 175.558 174.900 0.084 0.000 1.150 37 G CA -0.471 44.676 45.100 0.079 0.000 0.895 37 G HN 0.755 nan 8.290 nan 0.000 0.444 38 L N 1.599 122.860 121.223 0.064 0.000 2.291 38 L HA -0.010 4.328 4.340 -0.003 0.000 0.214 38 L C 2.357 179.269 176.870 0.071 0.000 1.120 38 L CA 0.671 55.548 54.840 0.061 0.000 0.799 38 L CB -0.057 42.026 42.059 0.041 0.000 0.925 38 L HN 0.415 nan 8.230 nan 0.000 0.446 39 E N -0.172 120.071 120.200 0.071 0.000 2.112 39 E HA -0.100 4.248 4.350 -0.003 0.000 0.190 39 E C 2.216 178.882 176.600 0.110 0.000 0.979 39 E CA 1.801 58.246 56.400 0.075 0.000 0.814 39 E CB -0.065 29.671 29.700 0.060 0.000 0.762 39 E HN 0.538 nan 8.360 nan 0.000 0.460 40 T N -3.894 110.734 114.554 0.122 0.000 3.023 40 T HA 0.306 4.654 4.350 -0.003 0.000 0.249 40 T C 1.593 176.415 174.700 0.203 0.000 1.050 40 T CA 0.822 63.018 62.100 0.160 0.000 1.088 40 T CB 0.606 69.548 68.868 0.123 0.000 0.946 40 T HN 0.214 nan 8.240 nan 0.000 0.480 41 G N 1.930 110.835 108.800 0.176 0.000 2.176 41 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.253 41 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.253 41 G C -0.120 174.908 174.900 0.213 0.000 0.979 41 G CA -0.155 45.060 45.100 0.192 0.000 0.641 41 G HN 0.623 nan 8.290 nan 0.000 0.530 42 N N 0.589 119.382 118.700 0.155 0.000 2.454 42 N HA 0.563 5.301 4.740 -0.003 0.000 0.254 42 N C -0.077 175.537 175.510 0.173 0.000 1.228 42 N CA 0.952 54.057 53.050 0.092 0.000 0.900 42 N CB 0.360 38.876 38.487 0.047 0.000 1.089 42 N HN 0.755 nan 8.380 nan 0.000 0.449 43 F N -2.371 117.613 119.950 0.056 0.000 2.654 43 F HA 0.595 5.121 4.527 -0.003 0.000 0.308 43 F C -0.792 175.025 175.800 0.027 0.000 1.108 43 F CA -0.911 57.109 58.000 0.033 0.000 0.957 43 F CB 1.036 40.050 39.000 0.024 0.000 1.309 43 F HN 0.096 nan 8.300 nan 0.000 0.446 44 T N 3.388 118.085 114.554 0.238 0.000 2.863 44 T HA 0.565 4.913 4.350 -0.003 0.000 0.285 44 T C -0.297 174.485 174.700 0.136 0.000 1.009 44 T CA -0.555 61.593 62.100 0.079 0.000 0.989 44 T CB 1.589 70.450 68.868 -0.010 0.000 1.004 44 T HN 0.605 nan 8.240 nan 0.000 0.455 45 I N 3.504 124.091 120.570 0.029 0.000 2.308 45 I HA 0.134 4.302 4.170 -0.003 0.000 0.293 45 I C 1.725 177.808 176.117 -0.056 0.000 1.078 45 I CA -0.210 61.088 61.300 -0.003 0.000 1.292 45 I CB 0.876 38.827 38.000 -0.082 0.000 1.423 45 I HN 0.825 nan 8.210 nan 0.000 0.493 46 T N 2.812 117.345 114.554 -0.036 0.000 3.081 46 T HA 0.125 4.473 4.350 -0.003 0.000 0.250 46 T C 0.699 175.362 174.700 -0.062 0.000 1.100 46 T CA -0.057 62.015 62.100 -0.048 0.000 1.038 46 T CB 0.176 69.025 68.868 -0.032 0.000 0.962 46 T HN 0.607 nan 8.240 nan 0.000 0.516 47 R N -0.137 120.319 120.500 -0.073 0.000 2.563 47 R HA 0.572 4.911 4.340 -0.003 0.000 0.262 47 R C -2.399 173.824 176.300 -0.128 0.000 1.128 47 R CA -0.370 55.674 56.100 -0.094 0.000 0.969 47 R CB 1.452 31.698 30.300 -0.090 0.000 1.251 47 R HN 0.182 nan 8.270 nan 0.000 0.442 48 A N 3.574 126.293 122.820 -0.168 0.000 2.604 48 A HA 0.281 4.599 4.320 -0.003 0.000 0.285 48 A C -1.311 176.082 177.584 -0.319 0.000 1.095 48 A CA -0.713 51.153 52.037 -0.286 0.000 0.842 48 A CB 1.042 19.976 19.000 -0.110 0.000 1.385 48 A HN 0.744 nan 8.150 nan 0.000 0.404 49 D N 2.121 122.244 120.400 -0.461 0.000 2.722 49 D HA 0.105 4.743 4.640 -0.003 0.000 0.239 49 D C -0.199 175.951 176.300 -0.249 0.000 1.249 49 D CA 0.134 53.970 54.000 -0.274 0.000 0.830 49 D CB 0.031 40.713 40.800 -0.196 0.000 1.025 49 D HN 0.581 nan 8.370 nan 0.000 0.486 50 H N 0.892 119.953 119.070 -0.015 0.000 2.652 50 H HA 0.216 4.771 4.556 -0.002 0.000 0.349 50 H C 0.204 175.549 175.328 0.027 0.000 1.099 50 H CA 0.309 56.351 56.048 -0.011 0.000 1.417 50 H CB 1.496 31.249 29.762 -0.016 0.000 1.457 50 H HN 0.023 nan 8.280 nan 0.000 0.568 51 D N 2.279 122.770 120.400 0.153 0.000 3.449 51 D HA -0.055 4.583 4.640 -0.003 0.000 0.262 51 D C 0.026 176.380 176.300 0.089 0.000 1.343 51 D CA -0.295 53.773 54.000 0.113 0.000 0.787 51 D CB -0.100 40.742 40.800 0.069 0.000 1.412 51 D HN 0.452 nan 8.370 nan 0.000 0.652 52 N N 0.514 119.270 118.700 0.094 0.000 2.313 52 N HA 0.221 4.959 4.740 -0.003 0.000 0.207 52 N C 1.236 176.802 175.510 0.095 0.000 1.141 52 N CA 1.007 54.083 53.050 0.043 0.000 0.830 52 N CB 0.364 38.812 38.487 -0.066 0.000 1.008 52 N HN 0.545 nan 8.380 nan 0.000 0.481 53 G N 1.085 109.963 108.800 0.131 0.000 2.596 53 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.304 53 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.304 53 G C 0.564 175.596 174.900 0.219 0.000 1.189 53 G CA 0.409 45.589 45.100 0.134 0.000 0.986 53 G HN 0.452 nan 8.290 nan 0.000 0.548 54 N N 2.704 121.516 118.700 0.186 0.000 2.268 54 N HA 0.107 4.846 4.740 -0.003 0.000 0.204 54 N C -0.023 175.711 175.510 0.373 0.000 1.124 54 N CA 0.260 53.453 53.050 0.240 0.000 0.838 54 N CB -0.037 38.523 38.487 0.123 0.000 0.994 54 N HN 0.472 nan 8.380 nan 0.000 0.489 55 N N 0.164 119.032 118.700 0.281 0.000 2.319 55 N HA 0.233 4.972 4.740 -0.003 0.000 0.305 55 N C -0.337 175.041 175.510 -0.221 0.000 1.103 55 N CA -0.443 52.660 53.050 0.089 0.000 0.815 55 N CB 2.568 41.043 38.487 -0.019 0.000 1.288 55 N HN -0.282 nan 8.380 nan 0.000 0.493 56 V N 1.552 121.153 119.914 -0.523 0.000 2.572 56 V HA 0.112 4.230 4.120 -0.003 0.000 0.291 56 V C 1.411 176.939 176.094 -0.945 0.000 1.039 56 V CA 0.149 61.862 62.300 -0.977 0.000 1.055 56 V CB 0.789 32.178 31.823 -0.722 0.000 0.969 56 V HN 0.889 nan 8.190 nan 0.000 0.482 57 A N 4.006 126.323 122.820 -0.838 0.000 1.943 57 A HA 0.689 5.007 4.320 -0.003 0.000 0.213 57 A C 0.977 177.947 177.584 -1.024 0.000 1.181 57 A CA 1.041 52.565 52.037 -0.855 0.000 0.653 57 A CB 0.080 18.583 19.000 -0.829 0.000 0.833 57 A HN 1.323 nan 8.150 nan 0.000 0.451 58 A N -2.691 119.618 122.820 -0.852 0.000 2.566 58 A HA 0.545 4.864 4.320 -0.003 0.000 0.290 58 A C -1.684 175.914 177.584 0.023 0.000 1.071 58 A CA -0.291 51.443 52.037 -0.506 0.000 0.658 58 A CB 0.287 19.055 19.000 -0.386 0.000 1.285 58 A HN 0.884 nan 8.150 nan 0.000 0.427 59 Y N 1.477 121.875 120.300 0.164 0.000 2.535 59 Y HA 0.438 4.986 4.550 -0.003 0.000 0.351 59 Y C -2.738 173.253 175.900 0.153 0.000 1.050 59 Y CA -2.639 55.599 58.100 0.229 0.000 1.168 59 Y CB 1.336 40.018 38.460 0.370 0.000 1.116 59 Y HN 0.453 nan 8.280 nan 0.000 0.654 60 P HA 0.364 nan 4.420 nan 0.000 0.268 60 P C -0.589 176.483 177.300 -0.379 0.000 1.204 60 P CA 0.582 63.560 63.100 -0.205 0.000 0.768 60 P CB 1.697 33.354 31.700 -0.071 0.000 0.842 61 A N 3.557 126.087 122.820 -0.483 0.000 2.586 61 A HA 0.685 5.004 4.320 -0.003 0.000 0.290 61 A C -1.649 175.772 177.584 -0.272 0.000 1.086 61 A CA -0.683 51.089 52.037 -0.443 0.000 0.665 61 A CB 1.080 19.562 19.000 -0.862 0.000 1.279 61 A HN 0.541 nan 8.150 nan 0.000 0.423 62 I N 0.490 120.856 120.570 -0.340 0.000 2.569 62 I HA 0.819 4.987 4.170 -0.003 0.000 0.296 62 I C -1.319 174.548 176.117 -0.417 0.000 1.028 62 I CA -0.920 60.141 61.300 -0.399 0.000 1.082 62 I CB 1.826 39.472 38.000 -0.590 0.000 1.264 62 I HN 0.906 nan 8.210 nan 0.000 0.429 63 Y N 5.024 125.230 120.300 -0.157 0.000 2.615 63 Y HA 0.661 5.210 4.550 -0.003 0.000 0.341 63 Y C -2.106 174.105 175.900 0.518 0.000 1.089 63 Y CA -1.509 56.680 58.100 0.148 0.000 1.049 63 Y CB 1.171 39.717 38.460 0.143 0.000 1.296 63 Y HN 0.478 nan 8.280 nan 0.000 0.470 64 F N 1.945 122.280 119.950 0.642 0.000 2.493 64 F HA 0.791 5.317 4.527 -0.003 0.000 0.329 64 F C 0.254 176.345 175.800 0.484 0.000 1.126 64 F CA 0.386 58.712 58.000 0.543 0.000 0.937 64 F CB 1.443 40.759 39.000 0.526 0.000 1.146 64 F HN 1.195 nan 8.300 nan 0.000 0.442 65 G N 3.089 111.819 108.800 -0.116 0.000 2.408 65 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.204 65 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.204 65 G C -1.673 173.364 174.900 0.229 0.000 1.186 65 G CA -0.497 44.563 45.100 -0.067 0.000 1.139 65 G HN 0.894 nan 8.290 nan 0.000 0.563 66 c N 0.134 118.853 118.600 0.198 0.000 2.293 66 c HA 0.704 5.272 4.570 -0.003 0.000 0.323 66 c C -0.025 174.121 174.090 0.093 0.000 1.240 66 c CA -0.448 55.990 56.329 0.183 0.000 1.497 66 c CB -0.073 42.511 42.510 0.123 0.000 2.171 66 c HN 0.861 nan 8.230 nan 0.000 0.465 67 H N 2.195 121.178 119.070 -0.144 0.000 2.623 67 H HA 0.257 4.811 4.556 -0.003 0.000 0.299 67 H C 0.163 175.505 175.328 0.022 0.000 1.052 67 H CA -0.031 55.877 56.048 -0.234 0.000 1.231 67 H CB 0.236 29.490 29.762 -0.847 0.000 1.389 67 H HN 0.845 nan 8.280 nan 0.000 0.469 68 W N 4.515 125.445 121.300 -0.617 0.000 6.351 68 W HA -0.259 4.400 4.660 -0.001 0.000 0.403 68 W C 1.079 177.370 176.519 -0.380 0.000 1.540 68 W CA 1.443 58.407 57.345 -0.635 0.000 1.055 68 W CB -1.564 27.496 29.460 -0.668 0.000 2.721 68 W HN 1.140 nan 8.180 nan 0.000 1.542 69 G N -1.265 107.403 108.800 -0.219 0.000 2.284 69 G HA2 -0.121 3.838 3.960 -0.003 0.000 0.247 69 G HA3 -0.121 3.838 3.960 -0.003 0.000 0.247 69 G C 0.295 175.189 174.900 -0.011 0.000 1.012 69 G CA 0.218 45.245 45.100 -0.122 0.000 0.618 69 G HN 1.391 nan 8.290 nan 0.000 0.521 70 A N 0.403 123.267 122.820 0.073 0.000 2.343 70 A HA 0.603 4.921 4.320 -0.003 0.000 0.305 70 A C 0.655 178.382 177.584 0.238 0.000 1.308 70 A CA 0.502 52.629 52.037 0.149 0.000 0.949 70 A CB -0.070 19.058 19.000 0.212 0.000 1.148 70 A HN 0.970 nan 8.150 nan 0.000 0.545 71 c N 2.077 120.765 118.600 0.147 0.000 2.364 71 c HA 0.728 5.297 4.570 -0.003 0.000 0.356 71 c C 1.422 175.565 174.090 0.090 0.000 1.201 71 c CA -0.206 56.210 56.329 0.146 0.000 2.227 71 c CB 1.007 43.545 42.510 0.045 0.000 2.387 71 c HN 0.936 nan 8.230 nan 0.000 0.546 72 T N -0.287 114.293 114.554 0.044 0.000 2.732 72 T HA 0.252 4.600 4.350 -0.003 0.000 0.287 72 T C 0.239 174.898 174.700 -0.068 0.000 0.993 72 T CA -0.384 61.683 62.100 -0.056 0.000 0.966 72 T CB 0.567 69.371 68.868 -0.106 0.000 1.047 72 T HN 0.644 nan 8.240 nan 0.000 0.527 73 S N 0.429 116.087 115.700 -0.070 0.000 2.474 73 S HA 0.201 4.670 4.470 -0.003 0.000 0.276 73 S C 0.210 174.776 174.600 -0.057 0.000 1.227 73 S CA -0.459 57.709 58.200 -0.054 0.000 1.050 73 S CB -1.421 61.753 63.200 -0.042 0.000 0.939 73 S HN 0.809 nan 8.310 nan 0.000 0.490 74 N N 2.579 121.251 118.700 -0.047 0.000 2.699 74 N HA -0.202 4.536 4.740 -0.003 0.000 0.256 74 N C 0.844 176.335 175.510 -0.032 0.000 0.993 74 N CA 0.627 53.659 53.050 -0.030 0.000 0.759 74 N CB -1.099 37.386 38.487 -0.003 0.000 0.906 74 N HN 0.659 nan 8.380 nan 0.000 0.541 75 S N -1.110 114.500 115.700 -0.151 0.000 2.470 75 S HA 0.184 4.652 4.470 -0.003 0.000 0.225 75 S C 1.852 176.402 174.600 -0.083 0.000 1.006 75 S CA 0.697 58.688 58.200 -0.347 0.000 0.934 75 S CB 0.399 63.054 63.200 -0.909 0.000 0.778 75 S HN 1.056 nan 8.310 nan 0.000 0.517 76 G N 0.673 109.447 108.800 -0.043 0.000 2.179 76 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.260 76 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.260 76 G C -0.113 174.790 174.900 0.005 0.000 0.977 76 G CA 0.448 45.560 45.100 0.020 0.000 0.641 76 G HN 0.551 nan 8.290 nan 0.000 0.533 77 L N 1.339 122.524 121.223 -0.064 0.000 2.322 77 L HA 0.605 4.943 4.340 -0.003 0.000 0.269 77 L C -1.641 175.178 176.870 -0.085 0.000 1.012 77 L CA -2.438 52.367 54.840 -0.058 0.000 0.815 77 L CB 1.831 43.845 42.059 -0.076 0.000 1.295 77 L HN -0.058 nan 8.230 nan 0.000 0.438 78 P HA 0.249 nan 4.420 nan 0.000 0.274 78 P C -1.337 175.977 177.300 0.024 0.000 1.231 78 P CA -0.472 62.517 63.100 -0.184 0.000 0.790 78 P CB 1.510 32.851 31.700 -0.597 0.000 0.951 79 R N 1.404 122.012 120.500 0.180 0.000 2.584 79 R HA 0.323 4.661 4.340 -0.003 0.000 0.276 79 R C -0.271 176.152 176.300 0.205 0.000 1.046 79 R CA -0.808 55.443 56.100 0.252 0.000 0.906 79 R CB 1.713 32.091 30.300 0.131 0.000 1.215 79 R HN 0.386 nan 8.270 nan 0.000 0.449 80 R N 2.109 122.616 120.500 0.010 0.000 2.585 80 R HA -0.010 4.329 4.340 -0.003 0.000 0.275 80 R C 1.195 177.495 176.300 -0.000 0.000 1.018 80 R CA -0.124 55.857 56.100 -0.199 0.000 1.072 80 R CB 0.616 30.734 30.300 -0.304 0.000 0.953 80 R HN 0.444 nan 8.270 nan 0.000 0.419 81 V N 3.042 122.994 119.914 0.063 0.000 2.324 81 V HA -0.317 3.801 4.120 -0.003 0.000 0.250 81 V C 2.430 178.546 176.094 0.036 0.000 1.060 81 V CA 2.278 64.643 62.300 0.109 0.000 1.042 81 V CB -0.699 31.202 31.823 0.130 0.000 0.650 81 V HN 0.842 nan 8.190 nan 0.000 0.450 82 Q N 0.052 119.845 119.800 -0.012 0.000 2.500 82 Q HA -0.173 4.165 4.340 -0.003 0.000 0.213 82 Q C 1.374 177.369 176.000 -0.008 0.000 0.974 82 Q CA 1.555 57.344 55.803 -0.023 0.000 0.918 82 Q CB -0.267 28.443 28.738 -0.046 0.000 0.980 82 Q HN 0.702 nan 8.270 nan 0.000 0.505 83 E N 0.531 120.734 120.200 0.006 0.000 2.481 83 E HA 0.233 4.581 4.350 -0.003 0.000 0.198 83 E C -0.317 176.304 176.600 0.035 0.000 1.027 83 E CA -0.271 56.140 56.400 0.018 0.000 0.900 83 E CB 0.532 30.246 29.700 0.023 0.000 0.993 83 E HN 0.320 nan 8.360 nan 0.000 0.482 84 L N 0.669 121.918 121.223 0.043 0.000 2.334 84 L HA 0.200 4.539 4.340 -0.003 0.000 0.277 84 L C 1.251 178.143 176.870 0.037 0.000 1.075 84 L CA -0.174 54.699 54.840 0.054 0.000 0.804 84 L CB 1.545 43.652 42.059 0.080 0.000 1.174 84 L HN -0.002 nan 8.230 nan 0.000 0.438 85 S N 0.642 116.362 115.700 0.035 0.000 2.566 85 S HA 0.069 4.538 4.470 -0.003 0.000 0.234 85 S C 0.017 174.629 174.600 0.020 0.000 1.075 85 S CA 0.165 58.379 58.200 0.022 0.000 0.926 85 S CB 0.359 63.571 63.200 0.020 0.000 0.811 85 S HN 0.785 nan 8.310 nan 0.000 0.518 86 D N -0.243 120.173 120.400 0.027 0.000 2.857 86 D HA 0.567 5.206 4.640 -0.003 0.000 0.227 86 D C -1.761 174.555 176.300 0.026 0.000 1.192 86 D CA -0.390 53.622 54.000 0.020 0.000 0.857 86 D CB 2.346 43.152 40.800 0.011 0.000 1.645 86 D HN 0.070 nan 8.370 nan 0.000 0.482 87 V N 3.949 123.875 119.914 0.018 0.000 2.612 87 V HA 0.620 4.739 4.120 -0.003 0.000 0.301 87 V C -0.418 175.662 176.094 -0.023 0.000 1.059 87 V CA -0.812 61.495 62.300 0.012 0.000 0.886 87 V CB 1.649 33.498 31.823 0.044 0.000 1.007 87 V HN 0.478 nan 8.190 nan 0.000 0.426 88 R N 1.692 122.156 120.500 -0.061 0.000 2.854 88 R HA 0.887 5.226 4.340 -0.003 0.000 0.271 88 R C -0.689 175.526 176.300 -0.140 0.000 0.994 88 R CA -0.640 55.412 56.100 -0.080 0.000 0.945 88 R CB 2.360 32.624 30.300 -0.061 0.000 1.194 88 R HN 0.735 nan 8.270 nan 0.000 0.476 89 T N -0.617 113.858 114.554 -0.132 0.000 2.885 89 T HA 0.524 4.873 4.350 -0.003 0.000 0.322 89 T C -1.358 173.314 174.700 -0.046 0.000 1.387 89 T CA -0.287 61.715 62.100 -0.163 0.000 1.041 89 T CB 1.437 70.201 68.868 -0.172 0.000 1.287 89 T HN 0.449 nan 8.240 nan 0.000 0.491 90 S N 1.313 116.998 115.700 -0.024 0.000 2.570 90 S HA 0.892 5.361 4.470 -0.003 0.000 0.286 90 S C -2.000 172.791 174.600 0.317 0.000 1.099 90 S CA -0.689 57.585 58.200 0.123 0.000 0.913 90 S CB 1.698 64.934 63.200 0.059 0.000 1.085 90 S HN 0.706 nan 8.310 nan 0.000 0.480 91 W N 0.992 122.371 121.300 0.131 0.000 3.464 91 W HA 0.504 5.162 4.660 -0.003 0.000 0.292 91 W C -1.835 174.742 176.519 0.097 0.000 1.262 91 W CA -0.234 57.202 57.345 0.151 0.000 1.202 91 W CB 0.896 30.495 29.460 0.232 0.000 1.334 91 W HN 0.508 nan 8.180 nan 0.000 0.561 92 T N 5.630 119.990 114.554 -0.325 0.000 2.881 92 T HA 0.598 4.946 4.350 -0.003 0.000 0.291 92 T C -0.756 173.455 174.700 -0.815 0.000 0.990 92 T CA -0.563 61.287 62.100 -0.416 0.000 0.976 92 T CB 0.623 69.377 68.868 -0.189 0.000 0.970 92 T HN 0.512 nan 8.240 nan 0.000 0.438 93 L N 0.893 121.620 121.223 -0.827 0.000 2.334 93 L HA 0.949 5.288 4.340 -0.003 0.000 0.273 93 L C -0.280 176.385 176.870 -0.341 0.000 1.013 93 L CA -0.466 53.925 54.840 -0.748 0.000 0.816 93 L CB 1.677 43.187 42.059 -0.915 0.000 1.278 93 L HN 0.356 nan 8.230 nan 0.000 0.431 94 T N 3.258 117.661 114.554 -0.252 0.000 2.821 94 T HA 0.480 4.829 4.350 -0.003 0.000 0.307 94 T C -2.543 172.017 174.700 -0.234 0.000 1.034 94 T CA -0.888 61.088 62.100 -0.206 0.000 0.953 94 T CB 1.032 69.779 68.868 -0.202 0.000 0.968 94 T HN 0.590 nan 8.240 nan 0.000 0.462 95 P HA 0.476 nan 4.420 nan 0.000 0.276 95 P C -0.437 176.798 177.300 -0.108 0.000 1.244 95 P CA -0.670 62.368 63.100 -0.103 0.000 0.801 95 P CB 1.038 32.817 31.700 0.131 0.000 1.006 96 I N -2.273 118.259 120.570 -0.063 0.000 3.023 96 I HA 0.502 4.671 4.170 -0.003 0.000 0.312 96 I C 0.970 177.230 176.117 0.239 0.000 1.056 96 I CA -0.833 60.473 61.300 0.010 0.000 1.033 96 I CB 1.856 39.780 38.000 -0.127 0.000 1.233 96 I HN 0.272 nan 8.210 nan 0.000 0.462 97 T N -1.863 112.782 114.554 0.152 0.000 3.060 97 T HA 0.139 4.487 4.350 -0.003 0.000 0.249 97 T C 0.753 175.554 174.700 0.169 0.000 1.079 97 T CA 0.560 62.748 62.100 0.148 0.000 1.013 97 T CB -0.628 68.284 68.868 0.074 0.000 0.975 97 T HN 0.890 nan 8.240 nan 0.000 0.518 98 T N -1.646 113.039 114.554 0.218 0.000 2.916 98 T HA 0.699 5.048 4.350 -0.003 0.000 0.292 98 T C 0.280 175.188 174.700 0.346 0.000 1.055 98 T CA -0.167 62.055 62.100 0.204 0.000 1.009 98 T CB 1.686 70.627 68.868 0.122 0.000 1.118 98 T HN 1.168 nan 8.240 nan 0.000 0.497 99 G N 1.244 110.195 108.800 0.252 0.000 2.592 99 G HA2 0.053 4.011 3.960 -0.003 0.000 0.684 99 G HA3 0.053 4.011 3.960 -0.003 0.000 0.684 99 G C -1.185 173.827 174.900 0.187 0.000 1.291 99 G CA -1.111 44.179 45.100 0.316 0.000 0.891 99 G HN 0.904 nan 8.290 nan 0.000 0.544 100 R N 0.703 121.351 120.500 0.246 0.000 2.320 100 R HA 0.563 4.902 4.340 -0.003 0.000 0.319 100 R C -0.014 176.512 176.300 0.378 0.000 0.969 100 R CA -0.485 55.668 56.100 0.089 0.000 0.857 100 R CB 1.197 31.559 30.300 0.103 0.000 1.160 100 R HN 0.800 nan 8.270 nan 0.000 0.491 101 W N 1.481 122.991 121.300 0.350 0.000 2.937 101 W HA 0.363 5.021 4.660 -0.003 0.000 0.360 101 W C -1.552 175.231 176.519 0.441 0.000 1.215 101 W CA -0.984 56.667 57.345 0.511 0.000 1.183 101 W CB 0.580 30.246 29.460 0.344 0.000 1.458 101 W HN 0.410 nan 8.180 nan 0.000 0.574 102 N N 0.630 119.828 118.700 0.830 0.000 2.509 102 N HA 0.720 5.458 4.740 -0.003 0.000 0.280 102 N C -1.803 174.214 175.510 0.844 0.000 1.306 102 N CA -0.769 52.628 53.050 0.578 0.000 0.782 102 N CB 1.796 40.148 38.487 -0.226 0.000 1.493 102 N HN 0.719 nan 8.380 nan 0.000 0.498 103 A N -0.439 122.807 122.820 0.709 0.000 2.323 103 A HA 0.873 5.191 4.320 -0.003 0.000 0.305 103 A C -0.941 176.916 177.584 0.455 0.000 1.275 103 A CA -0.288 52.127 52.037 0.630 0.000 0.804 103 A CB -0.213 19.200 19.000 0.689 0.000 1.152 103 A HN 1.122 nan 8.150 nan 0.000 0.487 104 A N 1.817 124.769 122.820 0.219 0.000 2.594 104 A HA 0.713 5.032 4.320 -0.003 0.000 0.295 104 A C -1.477 176.113 177.584 0.010 0.000 1.071 104 A CA -0.531 51.610 52.037 0.173 0.000 0.685 104 A CB 0.666 19.617 19.000 -0.081 0.000 1.285 104 A HN 0.667 nan 8.150 nan 0.000 0.405 105 Y N 0.543 120.851 120.300 0.015 0.000 2.301 105 Y HA 0.464 5.013 4.550 -0.002 0.000 0.328 105 Y C 0.171 176.064 175.900 -0.013 0.000 1.242 105 Y CA 0.853 58.921 58.100 -0.053 0.000 1.323 105 Y CB 1.138 39.543 38.460 -0.092 0.000 1.266 105 Y HN 0.662 nan 8.280 nan 0.000 0.527 106 D N 2.671 123.136 120.400 0.108 0.000 2.575 106 D HA 0.412 5.051 4.640 -0.003 0.000 0.250 106 D C -1.328 174.866 176.300 -0.176 0.000 1.279 106 D CA -0.243 53.686 54.000 -0.117 0.000 0.925 106 D CB 0.657 41.359 40.800 -0.164 0.000 1.261 106 D HN 0.360 nan 8.370 nan 0.000 0.567 107 I N 2.938 123.324 120.570 -0.306 0.000 2.406 107 I HA 0.445 4.613 4.170 -0.003 0.000 0.290 107 I C -0.658 175.146 176.117 -0.522 0.000 0.999 107 I CA -0.877 60.261 61.300 -0.270 0.000 1.124 107 I CB 1.410 39.378 38.000 -0.054 0.000 1.289 107 I HN 0.181 nan 8.210 nan 0.000 0.441 108 W N 5.967 126.987 121.300 -0.466 0.000 2.469 108 W HA 0.625 5.283 4.660 -0.003 0.000 0.320 108 W C -0.770 175.332 176.519 -0.694 0.000 1.086 108 W CA -0.372 56.551 57.345 -0.703 0.000 1.211 108 W CB 1.284 29.882 29.460 -1.436 0.000 1.298 108 W HN 0.156 nan 8.180 nan 0.000 0.525 109 F N 1.828 121.850 119.950 0.120 0.000 2.588 109 F HA 0.694 5.219 4.527 -0.003 0.000 0.314 109 F C 0.293 176.249 175.800 0.259 0.000 1.069 109 F CA -1.030 57.160 58.000 0.316 0.000 0.931 109 F CB 2.103 41.326 39.000 0.372 0.000 1.260 109 F HN 0.207 nan 8.300 nan 0.000 0.465 110 S N 0.558 116.552 115.700 0.491 0.000 2.587 110 S HA 0.534 5.003 4.470 -0.003 0.000 0.269 110 S C -2.873 171.740 174.600 0.022 0.000 1.154 110 S CA -1.265 56.967 58.200 0.053 0.000 0.824 110 S CB 1.979 65.210 63.200 0.051 0.000 1.118 110 S HN 0.192 nan 8.310 nan 0.000 0.462 111 P HA 0.099 nan 4.420 nan 0.000 0.226 111 P C 0.415 177.898 177.300 0.305 0.000 1.153 111 P CA 0.885 63.965 63.100 -0.034 0.000 0.777 111 P CB -0.159 31.474 31.700 -0.112 0.000 0.794 112 V N -5.181 114.875 119.914 0.237 0.000 3.046 112 V HA 0.456 4.575 4.120 -0.003 0.000 0.316 112 V C 1.458 177.552 176.094 -0.001 0.000 1.104 112 V CA -0.237 62.156 62.300 0.155 0.000 1.006 112 V CB 0.903 32.734 31.823 0.013 0.000 1.058 112 V HN -0.075 nan 8.190 nan 0.000 0.440 113 T N -1.794 112.571 114.554 -0.314 0.000 3.023 113 T HA 0.008 4.357 4.350 -0.003 0.000 0.266 113 T C 0.832 175.478 174.700 -0.090 0.000 1.093 113 T CA 0.879 62.725 62.100 -0.424 0.000 1.129 113 T CB -0.494 68.069 68.868 -0.509 0.000 0.899 113 T HN 0.679 nan 8.240 nan 0.000 0.491 114 N N 2.243 120.866 118.700 -0.128 0.000 2.422 114 N HA 0.196 4.934 4.740 -0.003 0.000 0.264 114 N C 0.405 175.706 175.510 -0.348 0.000 1.063 114 N CA 0.037 52.975 53.050 -0.186 0.000 0.959 114 N CB 1.355 39.739 38.487 -0.173 0.000 1.087 114 N HN 0.417 nan 8.380 nan 0.000 0.483 115 S N 0.903 116.316 115.700 -0.477 0.000 2.663 115 S HA 0.195 4.663 4.470 -0.003 0.000 0.243 115 S C 1.561 175.680 174.600 -0.802 0.000 1.009 115 S CA -0.148 57.496 58.200 -0.926 0.000 0.988 115 S CB 0.162 62.637 63.200 -1.208 0.000 0.896 115 S HN 0.488 nan 8.310 nan 0.000 0.502 116 G N 2.595 111.116 108.800 -0.464 0.000 2.475 116 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.220 116 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.220 116 G C 0.952 175.669 174.900 -0.304 0.000 1.125 116 G CA 0.720 45.631 45.100 -0.315 0.000 0.755 116 G HN 0.649 nan 8.290 nan 0.000 0.565 117 N N -0.517 117.939 118.700 -0.406 0.000 2.401 117 N HA 0.389 5.128 4.740 -0.003 0.000 0.264 117 N C 0.815 176.016 175.510 -0.516 0.000 1.238 117 N CA 0.366 53.228 53.050 -0.313 0.000 0.889 117 N CB 0.203 38.558 38.487 -0.221 0.000 1.196 117 N HN 0.402 nan 8.380 nan 0.000 0.511 118 G N 0.872 108.987 108.800 -1.141 0.000 2.587 118 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.212 118 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.212 118 G C -0.966 172.885 174.900 -1.748 0.000 1.327 118 G CA -0.451 43.640 45.100 -1.680 0.000 0.898 118 G HN 0.341 nan 8.290 nan 0.000 0.551 119 Y N 0.975 120.703 120.300 -0.953 0.000 2.578 119 Y HA 0.574 5.122 4.550 -0.003 0.000 0.317 119 Y C 1.119 176.852 175.900 -0.279 0.000 0.940 119 Y CA -0.171 57.539 58.100 -0.650 0.000 1.174 119 Y CB 0.534 38.582 38.460 -0.687 0.000 1.198 119 Y HN 0.508 nan 8.280 nan 0.000 0.597 120 S N 0.788 116.437 115.700 -0.085 0.000 2.549 120 S HA 0.332 4.800 4.470 -0.003 0.000 0.286 120 S C 1.347 175.970 174.600 0.039 0.000 1.314 120 S CA 0.886 59.155 58.200 0.116 0.000 1.062 120 S CB 0.582 63.821 63.200 0.065 0.000 0.865 120 S HN 0.987 nan 8.310 nan 0.000 0.498 121 G N 1.868 110.736 108.800 0.114 0.000 2.179 121 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.260 121 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.260 121 G C 0.413 175.114 174.900 -0.332 0.000 0.977 121 G CA 0.223 45.316 45.100 -0.012 0.000 0.641 121 G HN 1.082 nan 8.290 nan 0.000 0.533 122 G N -0.587 108.073 108.800 -0.235 0.000 3.310 122 G HA2 0.955 4.914 3.960 -0.003 0.000 0.176 122 G HA3 0.955 4.914 3.960 -0.003 0.000 0.176 122 G C -0.030 174.935 174.900 0.109 0.000 1.307 122 G CA 0.785 45.566 45.100 -0.532 0.000 0.935 122 G HN 1.752 nan 8.290 nan 0.000 0.628 123 A N -1.165 121.876 122.820 0.368 0.000 2.612 123 A HA 0.711 5.029 4.320 -0.003 0.000 0.293 123 A C -1.402 176.417 177.584 0.392 0.000 1.075 123 A CA -0.397 51.950 52.037 0.517 0.000 0.680 123 A CB 1.736 21.032 19.000 0.493 0.000 1.279 123 A HN 0.581 nan 8.150 nan 0.000 0.411 124 E N 1.230 121.587 120.200 0.262 0.000 2.216 124 E HA 0.550 4.899 4.350 -0.003 0.000 0.260 124 E C -1.916 174.614 176.600 -0.117 0.000 0.880 124 E CA -0.415 55.834 56.400 -0.251 0.000 0.765 124 E CB 1.305 30.787 29.700 -0.363 0.000 1.174 124 E HN 0.650 nan 8.360 nan 0.000 0.417 125 L N 6.226 127.414 121.223 -0.058 0.000 2.298 125 L HA 0.508 4.846 4.340 -0.003 0.000 0.284 125 L C -0.889 175.960 176.870 -0.034 0.000 1.013 125 L CA -0.451 54.412 54.840 0.037 0.000 0.824 125 L CB 0.819 43.036 42.059 0.265 0.000 1.221 125 L HN 0.646 nan 8.230 nan 0.000 0.418 126 M N 5.796 125.373 119.600 -0.039 0.000 2.537 126 M HA 0.505 4.984 4.480 -0.003 0.000 0.324 126 M C -0.919 175.533 176.300 0.254 0.000 1.187 126 M CA -0.578 54.790 55.300 0.113 0.000 0.993 126 M CB 2.347 35.094 32.600 0.245 0.000 1.666 126 M HN 0.457 nan 8.290 nan 0.000 0.461 127 I N 1.509 122.268 120.570 0.315 0.000 2.476 127 I HA 0.250 4.418 4.170 -0.003 0.000 0.281 127 I C -1.557 174.943 176.117 0.638 0.000 1.040 127 I CA -0.453 61.011 61.300 0.274 0.000 1.094 127 I CB 1.182 39.015 38.000 -0.279 0.000 1.219 127 I HN 0.607 nan 8.210 nan 0.000 0.450 128 W N 6.850 128.414 121.300 0.439 0.000 2.335 128 W HA 0.388 5.046 4.660 -0.002 0.000 0.306 128 W C 0.714 177.695 176.519 0.770 0.000 1.216 128 W CA -0.449 57.232 57.345 0.560 0.000 1.237 128 W CB 0.608 30.315 29.460 0.411 0.000 1.243 128 W HN 0.454 nan 8.180 nan 0.000 0.493 129 L N 2.315 124.065 121.223 0.879 0.000 2.425 129 L HA 0.208 4.547 4.340 -0.003 0.000 0.215 129 L C 0.845 177.943 176.870 0.380 0.000 1.065 129 L CA 0.539 55.785 54.840 0.676 0.000 0.842 129 L CB -0.042 42.374 42.059 0.594 0.000 1.033 129 L HN 0.370 nan 8.230 nan 0.000 0.474 130 N N -1.165 117.771 118.700 0.394 0.000 2.825 130 N HA 0.341 5.079 4.740 -0.003 0.000 0.253 130 N C -2.119 173.523 175.510 0.219 0.000 1.426 130 N CA -0.240 52.731 53.050 -0.132 0.000 0.851 130 N CB 2.616 41.152 38.487 0.082 0.000 1.470 130 N HN 0.034 nan 8.380 nan 0.000 0.517 131 W N 0.050 121.363 121.300 0.021 0.000 2.882 131 W HA 0.556 5.214 4.660 -0.003 0.000 0.382 131 W C -1.859 174.109 176.519 -0.917 0.000 1.143 131 W CA -0.631 56.413 57.345 -0.501 0.000 1.155 131 W CB 0.262 29.653 29.460 -0.116 0.000 1.466 131 W HN 0.645 nan 8.180 nan 0.000 0.570 132 N N -1.251 116.928 118.700 -0.869 0.000 2.935 132 N HA 0.463 5.201 4.740 -0.003 0.000 0.248 132 N C 0.127 175.396 175.510 -0.401 0.000 1.276 132 N CA 0.421 53.104 53.050 -0.611 0.000 0.906 132 N CB 1.763 39.797 38.487 -0.755 0.000 1.564 132 N HN 1.785 nan 8.380 nan 0.000 0.500 133 G N 0.396 109.091 108.800 -0.176 0.000 2.157 133 G HA2 0.072 4.030 3.960 -0.003 0.000 0.239 133 G HA3 0.072 4.030 3.960 -0.003 0.000 0.239 133 G C 0.872 175.699 174.900 -0.122 0.000 0.982 133 G CA 0.765 45.792 45.100 -0.123 0.000 0.650 133 G HN 1.871 nan 8.290 nan 0.000 0.527 134 G N -1.796 106.947 108.800 -0.096 0.000 2.143 134 G HA2 0.080 4.039 3.960 -0.003 0.000 0.248 134 G HA3 0.080 4.039 3.960 -0.003 0.000 0.248 134 G C 1.061 175.832 174.900 -0.215 0.000 0.991 134 G CA 1.286 46.319 45.100 -0.112 0.000 0.689 134 G HN 2.283 nan 8.290 nan 0.000 0.522 135 V N -2.041 117.690 119.914 -0.306 0.000 3.096 135 V HA 0.793 4.911 4.120 -0.003 0.000 0.306 135 V C 0.687 176.595 176.094 -0.309 0.000 1.088 135 V CA -0.472 61.536 62.300 -0.486 0.000 1.129 135 V CB 1.255 32.563 31.823 -0.857 0.000 1.014 135 V HN 0.304 nan 8.190 nan 0.000 0.486 136 M N 2.344 121.766 119.600 -0.296 0.000 2.593 136 M HA 0.608 5.087 4.480 -0.003 0.000 0.290 136 M C -2.774 173.237 176.300 -0.482 0.000 1.244 136 M CA -1.996 53.028 55.300 -0.460 0.000 0.857 136 M CB 1.288 33.632 32.600 -0.428 0.000 1.738 136 M HN 0.475 nan 8.290 nan 0.000 0.461 137 P HA 0.300 nan 4.420 nan 0.000 0.272 137 P C 0.116 177.218 177.300 -0.330 0.000 1.240 137 P CA -0.115 62.404 63.100 -0.968 0.000 0.791 137 P CB 0.403 31.064 31.700 -1.731 0.000 0.978 138 G N -0.469 108.322 108.800 -0.015 0.000 2.599 138 G HA2 0.449 4.408 3.960 -0.003 0.000 0.264 138 G HA3 0.449 4.408 3.960 -0.003 0.000 0.264 138 G C 0.426 175.336 174.900 0.017 0.000 1.200 138 G CA 0.119 45.169 45.100 -0.084 0.000 0.896 138 G HN 0.807 nan 8.290 nan 0.000 0.536 139 G N -0.461 108.337 108.800 -0.003 0.000 2.547 139 G HA2 0.022 3.980 3.960 -0.003 0.000 0.271 139 G HA3 0.022 3.980 3.960 -0.003 0.000 0.271 139 G C 0.166 175.181 174.900 0.192 0.000 1.209 139 G CA 0.475 45.570 45.100 -0.009 0.000 0.959 139 G HN 1.705 nan 8.290 nan 0.000 0.563 140 S N -0.865 114.888 115.700 0.088 0.000 2.569 140 S HA 0.635 5.103 4.470 -0.003 0.000 0.280 140 S C -0.034 174.250 174.600 -0.527 0.000 1.111 140 S CA -0.484 57.643 58.200 -0.121 0.000 0.887 140 S CB 2.099 65.228 63.200 -0.119 0.000 1.095 140 S HN 0.845 nan 8.310 nan 0.000 0.476 141 R N 1.663 121.435 120.500 -1.214 0.000 2.288 141 R HA 0.263 4.602 4.340 -0.003 0.000 0.330 141 R C 0.752 176.709 176.300 -0.571 0.000 1.069 141 R CA -0.128 55.175 56.100 -1.329 0.000 0.941 141 R CB -0.047 29.350 30.300 -1.504 0.000 0.998 141 R HN 0.613 nan 8.270 nan 0.000 0.452 142 V N 1.356 121.051 119.914 -0.364 0.000 3.650 142 V HA 0.507 4.626 4.120 -0.003 0.000 0.271 142 V C 0.438 176.452 176.094 -0.132 0.000 1.281 142 V CA 0.732 62.930 62.300 -0.170 0.000 1.120 142 V CB -0.257 31.545 31.823 -0.035 0.000 0.856 142 V HN 0.751 nan 8.190 nan 0.000 0.443 143 A N -0.871 121.855 122.820 -0.157 0.000 2.490 143 A HA 0.707 5.026 4.320 -0.003 0.000 0.292 143 A C -0.587 176.968 177.584 -0.048 0.000 1.047 143 A CA -0.046 51.942 52.037 -0.081 0.000 0.632 143 A CB 0.761 19.740 19.000 -0.035 0.000 1.323 143 A HN 0.179 nan 8.150 nan 0.000 0.448 144 T N 0.191 114.750 114.554 0.008 0.000 2.886 144 T HA 0.671 5.019 4.350 -0.003 0.000 0.292 144 T C -1.358 173.405 174.700 0.104 0.000 1.012 144 T CA -0.371 61.770 62.100 0.069 0.000 0.982 144 T CB 1.422 70.314 68.868 0.041 0.000 1.018 144 T HN 1.750 nan 8.240 nan 0.000 0.451 145 V N 2.301 122.331 119.914 0.193 0.000 3.012 145 V HA 0.611 4.729 4.120 -0.003 0.000 0.307 145 V C -1.567 174.677 176.094 0.250 0.000 1.166 145 V CA -0.855 61.555 62.300 0.185 0.000 0.974 145 V CB 2.528 34.463 31.823 0.187 0.000 1.040 145 V HN 0.865 nan 8.190 nan 0.000 0.428 146 E N 4.136 124.429 120.200 0.155 0.000 2.174 146 E HA 0.763 5.112 4.350 -0.003 0.000 0.282 146 E C -1.233 175.436 176.600 0.114 0.000 0.992 146 E CA 0.070 56.566 56.400 0.159 0.000 0.803 146 E CB 1.381 31.127 29.700 0.076 0.000 1.090 146 E HN 0.579 nan 8.360 nan 0.000 0.396 147 L N 1.563 122.899 121.223 0.188 0.000 2.505 147 L HA 0.551 4.889 4.340 -0.003 0.000 0.259 147 L C 0.028 176.898 176.870 -0.000 0.000 0.952 147 L CA -1.138 53.622 54.840 -0.133 0.000 0.840 147 L CB 2.010 43.617 42.059 -0.754 0.000 1.358 147 L HN 0.670 nan 8.230 nan 0.000 0.409 148 A N 1.763 124.529 122.820 -0.091 0.000 2.798 148 A HA -0.012 4.306 4.320 -0.003 0.000 0.282 148 A C 1.267 178.969 177.584 0.196 0.000 1.464 148 A CA 1.601 53.674 52.037 0.060 0.000 0.844 148 A CB -1.943 17.133 19.000 0.127 0.000 1.006 148 A HN 2.119 nan 8.150 nan 0.000 0.577 149 G N -4.159 104.740 108.800 0.165 0.000 2.144 149 G HA2 0.412 4.370 3.960 -0.003 0.000 0.218 149 G HA3 0.412 4.370 3.960 -0.003 0.000 0.218 149 G C 0.455 175.450 174.900 0.158 0.000 0.988 149 G CA 1.039 46.229 45.100 0.150 0.000 0.659 149 G HN 2.777 nan 8.290 nan 0.000 0.522 150 A N -1.568 121.383 122.820 0.217 0.000 2.557 150 A HA 0.922 5.241 4.320 -0.003 0.000 0.292 150 A C -0.319 177.209 177.584 -0.094 0.000 1.139 150 A CA 0.387 52.434 52.037 0.017 0.000 0.665 150 A CB 0.843 19.772 19.000 -0.118 0.000 1.285 150 A HN 0.898 nan 8.150 nan 0.000 0.433 151 T N 0.617 114.949 114.554 -0.370 0.000 2.823 151 T HA 0.610 4.958 4.350 -0.003 0.000 0.279 151 T C -1.414 172.969 174.700 -0.528 0.000 0.998 151 T CA 0.236 62.184 62.100 -0.253 0.000 0.994 151 T CB 0.409 69.223 68.868 -0.089 0.000 0.960 151 T HN 0.477 nan 8.240 nan 0.000 0.448 152 W N 1.094 122.517 121.300 0.206 0.000 2.915 152 W HA 0.473 5.131 4.660 -0.003 0.000 0.337 152 W C -0.173 176.482 176.519 0.226 0.000 1.102 152 W CA -1.032 56.485 57.345 0.286 0.000 1.224 152 W CB 0.866 30.602 29.460 0.461 0.000 1.416 152 W HN 0.537 nan 8.180 nan 0.000 0.503 153 E N 1.324 121.775 120.200 0.418 0.000 2.313 153 E HA 0.384 4.732 4.350 -0.003 0.000 0.276 153 E C -0.789 175.986 176.600 0.292 0.000 1.031 153 E CA -0.665 55.904 56.400 0.280 0.000 0.857 153 E CB 1.483 31.407 29.700 0.373 0.000 1.040 153 E HN 0.122 nan 8.360 nan 0.000 0.408 154 V N 3.756 123.697 119.914 0.046 0.000 2.350 154 V HA 0.233 4.352 4.120 -0.003 0.000 0.276 154 V C -0.880 175.102 176.094 -0.187 0.000 1.028 154 V CA -0.751 61.490 62.300 -0.098 0.000 0.860 154 V CB 0.062 31.813 31.823 -0.120 0.000 0.990 154 V HN 0.600 nan 8.190 nan 0.000 0.453 155 W N 4.468 125.613 121.300 -0.258 0.000 2.573 155 W HA 0.665 5.323 4.660 -0.002 0.000 0.326 155 W C -0.666 175.749 176.519 -0.172 0.000 1.049 155 W CA -0.700 56.536 57.345 -0.182 0.000 1.220 155 W CB 1.298 30.640 29.460 -0.196 0.000 1.373 155 W HN 0.555 nan 8.180 nan 0.000 0.507 156 Y N 1.831 122.071 120.300 -0.100 0.000 2.492 156 Y HA 0.780 5.329 4.550 -0.002 0.000 0.346 156 Y C -1.126 174.627 175.900 -0.244 0.000 0.997 156 Y CA -1.641 56.279 58.100 -0.300 0.000 1.025 156 Y CB 1.617 39.745 38.460 -0.552 0.000 1.263 156 Y HN 0.556 nan 8.280 nan 0.000 0.454 157 A N 4.229 126.199 122.820 -1.416 0.000 2.427 157 A HA 0.441 4.760 4.320 -0.003 0.000 0.298 157 A C -1.880 174.737 177.584 -1.611 0.000 1.036 157 A CA -0.700 50.509 52.037 -1.381 0.000 0.701 157 A CB 1.064 19.167 19.000 -1.494 0.000 1.250 157 A HN 0.708 nan 8.150 nan 0.000 0.412 158 D N 2.945 122.738 120.400 -1.013 0.000 2.500 158 D HA 0.404 5.042 4.640 -0.003 0.000 0.219 158 D C -0.086 176.107 176.300 -0.178 0.000 1.137 158 D CA 0.114 53.852 54.000 -0.437 0.000 0.946 158 D CB 0.106 40.893 40.800 -0.023 0.000 1.022 158 D HN 0.414 nan 8.370 nan 0.000 0.518 159 W N 1.181 122.307 121.300 -0.291 0.000 2.474 159 W HA 0.229 4.888 4.660 -0.002 0.000 0.567 159 W C 1.362 177.726 176.519 -0.259 0.000 1.678 159 W CA -0.644 56.484 57.345 -0.361 0.000 1.707 159 W CB -0.680 28.374 29.460 -0.676 0.000 2.723 159 W HN 0.160 nan 8.180 nan 0.000 0.739 160 D N -0.513 119.858 120.400 -0.050 0.000 2.311 160 D HA -0.054 4.584 4.640 -0.003 0.000 0.212 160 D C 0.088 176.558 176.300 0.283 0.000 0.972 160 D CA 1.188 55.236 54.000 0.080 0.000 0.887 160 D CB -0.161 40.699 40.800 0.100 0.000 0.915 160 D HN 0.259 nan 8.370 nan 0.000 0.497 161 W N -0.609 120.866 121.300 0.293 0.000 3.118 161 W HA 0.434 5.092 4.660 -0.003 0.000 0.328 161 W C -1.064 175.617 176.519 0.270 0.000 1.239 161 W CA -1.239 56.265 57.345 0.266 0.000 1.176 161 W CB 0.021 29.673 29.460 0.319 0.000 1.433 161 W HN -0.419 nan 8.180 nan 0.000 0.562 162 N N 1.710 120.712 118.700 0.504 0.000 2.475 162 N HA 0.113 4.852 4.740 -0.003 0.000 0.267 162 N C -1.514 174.190 175.510 0.325 0.000 1.169 162 N CA -0.345 52.909 53.050 0.340 0.000 0.947 162 N CB 0.679 39.465 38.487 0.497 0.000 1.061 162 N HN 0.515 nan 8.380 nan 0.000 0.466 163 Y N 4.160 124.297 120.300 -0.272 0.000 2.335 163 Y HA 0.491 5.039 4.550 -0.002 0.000 0.339 163 Y C -1.210 174.521 175.900 -0.282 0.000 0.987 163 Y CA -0.825 57.109 58.100 -0.276 0.000 1.140 163 Y CB 0.426 38.391 38.460 -0.825 0.000 1.173 163 Y HN 0.359 nan 8.280 nan 0.000 0.486 164 I N 6.201 126.508 120.570 -0.439 0.000 2.447 164 I HA 0.675 4.843 4.170 -0.003 0.000 0.287 164 I C -0.733 175.066 176.117 -0.529 0.000 1.023 164 I CA -0.617 60.462 61.300 -0.368 0.000 1.083 164 I CB 1.917 39.871 38.000 -0.076 0.000 1.245 164 I HN 0.729 nan 8.210 nan 0.000 0.434 165 A N 5.531 128.043 122.820 -0.512 0.000 2.343 165 A HA 0.773 5.091 4.320 -0.003 0.000 0.308 165 A C -1.592 175.852 177.584 -0.233 0.000 1.092 165 A CA -0.441 51.377 52.037 -0.364 0.000 0.751 165 A CB 0.494 19.192 19.000 -0.503 0.000 1.203 165 A HN 0.528 nan 8.150 nan 0.000 0.452 166 Y N 1.482 121.827 120.300 0.075 0.000 2.385 166 Y HA 0.483 5.031 4.550 -0.003 0.000 0.341 166 Y C 0.750 176.914 175.900 0.439 0.000 0.965 166 Y CA -0.103 58.169 58.100 0.287 0.000 1.180 166 Y CB 1.156 39.743 38.460 0.211 0.000 1.139 166 Y HN 0.726 nan 8.280 nan 0.000 0.502 167 R N 4.014 124.812 120.500 0.496 0.000 2.229 167 R HA 0.374 4.712 4.340 -0.003 0.000 0.332 167 R C -0.153 176.472 176.300 0.543 0.000 0.989 167 R CA -0.847 55.485 56.100 0.387 0.000 0.842 167 R CB 0.577 30.768 30.300 -0.180 0.000 1.119 167 R HN 0.735 nan 8.270 nan 0.000 0.456 168 R N 1.633 122.506 120.500 0.621 0.000 2.583 168 R HA -0.067 4.271 4.340 -0.003 0.000 0.274 168 R C 1.096 177.498 176.300 0.171 0.000 0.998 168 R CA 0.986 57.099 56.100 0.023 0.000 1.081 168 R CB 0.686 30.987 30.300 0.002 0.000 0.940 168 R HN 0.826 nan 8.270 nan 0.000 0.413 169 T N -0.972 113.575 114.554 -0.012 0.000 3.007 169 T HA -0.081 4.267 4.350 -0.003 0.000 0.270 169 T C 0.743 175.535 174.700 0.154 0.000 1.107 169 T CA 1.123 63.273 62.100 0.083 0.000 1.118 169 T CB -0.211 68.667 68.868 0.016 0.000 0.889 169 T HN 0.683 nan 8.240 nan 0.000 0.506 170 T N -1.093 113.540 114.554 0.133 0.000 2.933 170 T HA 0.625 4.973 4.350 -0.003 0.000 0.305 170 T C -3.489 171.270 174.700 0.099 0.000 1.092 170 T CA -2.120 60.059 62.100 0.130 0.000 1.008 170 T CB 2.197 71.090 68.868 0.041 0.000 1.102 170 T HN -0.170 nan 8.240 nan 0.000 0.469 171 P HA 0.458 nan 4.420 nan 0.000 0.269 171 P C -0.384 176.861 177.300 -0.093 0.000 1.215 171 P CA -0.033 62.914 63.100 -0.255 0.000 0.780 171 P CB 0.680 32.108 31.700 -0.453 0.000 0.898 172 T N -0.943 113.581 114.554 -0.050 0.000 2.843 172 T HA 0.498 4.846 4.350 -0.003 0.000 0.302 172 T C 0.430 175.135 174.700 0.009 0.000 1.232 172 T CA -0.205 61.902 62.100 0.012 0.000 1.009 172 T CB 0.847 69.766 68.868 0.085 0.000 1.254 172 T HN 0.450 nan 8.240 nan 0.000 0.504 173 T N -0.904 113.646 114.554 -0.006 0.000 3.040 173 T HA 0.459 4.807 4.350 -0.003 0.000 0.266 173 T C 0.371 175.018 174.700 -0.087 0.000 1.005 173 T CA 0.440 62.504 62.100 -0.061 0.000 0.906 173 T CB -0.209 68.612 68.868 -0.078 0.000 1.082 173 T HN 0.940 nan 8.240 nan 0.000 0.531 174 S N 0.397 116.100 115.700 0.006 0.000 2.552 174 S HA 0.686 5.154 4.470 -0.003 0.000 0.272 174 S C -1.222 173.462 174.600 0.141 0.000 1.150 174 S CA -0.459 57.763 58.200 0.036 0.000 0.849 174 S CB 1.666 64.865 63.200 -0.002 0.000 1.113 174 S HN 0.983 nan 8.310 nan 0.000 0.458 175 V N -1.141 118.895 119.914 0.204 0.000 2.789 175 V HA 0.959 5.077 4.120 -0.003 0.000 0.311 175 V C -0.364 175.830 176.094 0.167 0.000 1.073 175 V CA -0.505 61.924 62.300 0.215 0.000 0.921 175 V CB 1.444 33.435 31.823 0.280 0.000 1.009 175 V HN 1.158 nan 8.190 nan 0.000 0.426 176 S N 2.566 118.340 115.700 0.123 0.000 2.659 176 S HA 0.476 4.944 4.470 -0.003 0.000 0.312 176 S C 0.008 174.648 174.600 0.067 0.000 1.114 176 S CA -0.143 58.108 58.200 0.085 0.000 1.063 176 S CB 0.482 63.721 63.200 0.065 0.000 0.996 176 S HN 1.128 nan 8.310 nan 0.000 0.478 177 E N 1.488 121.714 120.200 0.042 0.000 2.297 177 E HA -0.224 4.124 4.350 -0.003 0.000 0.228 177 E C -0.442 176.177 176.600 0.031 0.000 1.213 177 E CA 0.189 56.600 56.400 0.018 0.000 0.712 177 E CB -1.380 28.331 29.700 0.018 0.000 1.202 177 E HN 0.553 nan 8.360 nan 0.000 0.376 178 L N 1.517 122.761 121.223 0.034 0.000 2.455 178 L HA 0.088 4.427 4.340 -0.003 0.000 0.272 178 L C 0.369 177.253 176.870 0.024 0.000 1.174 178 L CA 0.398 55.271 54.840 0.055 0.000 0.869 178 L CB 0.758 42.826 42.059 0.014 0.000 1.130 178 L HN 0.041 nan 8.230 nan 0.000 0.474 179 D N 4.522 124.969 120.400 0.079 0.000 2.435 179 D HA 0.061 4.700 4.640 -0.003 0.000 0.230 179 D C 1.101 177.473 176.300 0.120 0.000 1.215 179 D CA 0.208 54.242 54.000 0.056 0.000 0.947 179 D CB 0.207 41.025 40.800 0.030 0.000 1.048 179 D HN 0.649 nan 8.370 nan 0.000 0.512 180 L N 2.678 123.925 121.223 0.040 0.000 2.201 180 L HA -0.136 4.203 4.340 -0.003 0.000 0.212 180 L C 2.194 179.134 176.870 0.117 0.000 1.105 180 L CA 0.719 55.583 54.840 0.041 0.000 0.775 180 L CB -0.230 41.771 42.059 -0.096 0.000 0.913 180 L HN 0.256 nan 8.230 nan 0.000 0.440 181 K N 0.890 121.327 120.400 0.062 0.000 2.147 181 K HA -0.118 4.201 4.320 -0.003 0.000 0.205 181 K C 2.005 178.603 176.600 -0.003 0.000 1.049 181 K CA 1.384 57.698 56.287 0.044 0.000 0.936 181 K CB -0.255 32.260 32.500 0.025 0.000 0.722 181 K HN 0.224 nan 8.250 nan 0.000 0.446 182 A N -0.276 122.514 122.820 -0.050 0.000 1.902 182 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 182 A C 1.994 179.380 177.584 -0.329 0.000 1.181 182 A CA 1.491 53.405 52.037 -0.206 0.000 0.623 182 A CB -0.790 18.020 19.000 -0.316 0.000 0.818 182 A HN 0.336 nan 8.150 nan 0.000 0.443 183 F N -0.160 119.596 119.950 -0.324 0.000 2.146 183 F HA -0.041 4.485 4.527 -0.002 0.000 0.298 183 F C 2.154 177.786 175.800 -0.280 0.000 1.096 183 F CA 1.185 58.870 58.000 -0.525 0.000 1.275 183 F CB -0.462 38.104 39.000 -0.724 0.000 1.008 183 F HN 0.097 nan 8.300 nan 0.000 0.480 184 I N 0.055 120.658 120.570 0.054 0.000 2.163 184 I HA -0.304 3.865 4.170 -0.003 0.000 0.243 184 I C 1.982 178.080 176.117 -0.032 0.000 1.085 184 I CA 1.421 62.747 61.300 0.043 0.000 1.347 184 I CB -0.474 37.603 38.000 0.129 0.000 1.044 184 I HN 0.069 nan 8.210 nan 0.000 0.408 185 D N 0.491 120.863 120.400 -0.048 0.000 2.117 185 D HA -0.226 4.412 4.640 -0.003 0.000 0.197 185 D C 1.740 177.988 176.300 -0.086 0.000 0.987 185 D CA 1.533 55.489 54.000 -0.073 0.000 0.829 185 D CB -0.447 40.307 40.800 -0.076 0.000 0.961 185 D HN 0.387 nan 8.370 nan 0.000 0.460 186 D N 0.168 120.515 120.400 -0.089 0.000 2.104 186 D HA -0.120 4.518 4.640 -0.003 0.000 0.194 186 D C 1.938 178.237 176.300 -0.002 0.000 0.994 186 D CA 1.738 55.709 54.000 -0.050 0.000 0.830 186 D CB 0.006 40.784 40.800 -0.036 0.000 0.959 186 D HN 0.102 nan 8.370 nan 0.000 0.452 187 A N -0.259 122.608 122.820 0.077 0.000 1.972 187 A HA -0.082 4.236 4.320 -0.003 0.000 0.219 187 A C 2.442 179.971 177.584 -0.091 0.000 1.169 187 A CA 1.314 53.412 52.037 0.101 0.000 0.635 187 A CB -0.690 18.416 19.000 0.177 0.000 0.810 187 A HN 0.247 nan 8.150 nan 0.000 0.446 188 V N -0.269 119.565 119.914 -0.132 0.000 2.358 188 V HA -0.212 3.907 4.120 -0.003 0.000 0.246 188 V C 3.042 179.006 176.094 -0.215 0.000 1.047 188 V CA 1.821 64.004 62.300 -0.194 0.000 1.035 188 V CB -1.068 30.653 31.823 -0.170 0.000 0.658 188 V HN 0.600 nan 8.190 nan 0.000 0.452 189 A N -0.152 122.558 122.820 -0.183 0.000 1.972 189 A HA -0.215 4.103 4.320 -0.003 0.000 0.219 189 A C 2.285 179.710 177.584 -0.266 0.000 1.169 189 A CA 1.609 53.532 52.037 -0.189 0.000 0.635 189 A CB -0.472 18.442 19.000 -0.144 0.000 0.810 189 A HN 0.534 nan 8.150 nan 0.000 0.446 190 R N -1.608 118.666 120.500 -0.377 0.000 2.299 190 R HA 0.159 4.497 4.340 -0.003 0.000 0.197 190 R C 1.306 177.140 176.300 -0.777 0.000 0.971 190 R CA 0.548 56.255 56.100 -0.655 0.000 1.030 190 R CB -0.114 29.570 30.300 -1.027 0.000 0.932 190 R HN 0.701 nan 8.270 nan 0.000 0.477 191 G N 0.041 108.536 108.800 -0.508 0.000 2.141 191 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.242 191 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.242 191 G C 0.278 175.033 174.900 -0.241 0.000 0.982 191 G CA 0.076 44.958 45.100 -0.362 0.000 0.662 191 G HN 0.306 nan 8.290 nan 0.000 0.527 192 Y N -0.244 119.934 120.300 -0.204 0.000 2.475 192 Y HA 0.494 5.043 4.550 -0.002 0.000 0.289 192 Y C 1.702 177.562 175.900 -0.067 0.000 1.121 192 Y CA -0.311 57.721 58.100 -0.114 0.000 1.257 192 Y CB 0.334 38.745 38.460 -0.082 0.000 1.026 192 Y HN 0.348 nan 8.280 nan 0.000 0.555 193 I N 0.522 121.020 120.570 -0.120 0.000 2.569 193 I HA 0.307 4.476 4.170 -0.003 0.000 0.290 193 I C -0.482 175.241 176.117 -0.657 0.000 1.088 193 I CA -0.951 60.134 61.300 -0.357 0.000 1.047 193 I CB 2.216 40.010 38.000 -0.342 0.000 1.237 193 I HN -0.238 nan 8.210 nan 0.000 0.421 194 R N 6.791 126.494 120.500 -1.328 0.000 2.357 194 R HA 0.262 4.601 4.340 -0.003 0.000 0.296 194 R C -1.570 174.359 176.300 -0.619 0.000 1.052 194 R CA -1.486 53.981 56.100 -1.054 0.000 0.988 194 R CB 0.898 30.301 30.300 -1.494 0.000 1.025 194 R HN 0.360 nan 8.270 nan 0.000 0.469 195 P HA -0.235 nan 4.420 nan 0.000 0.218 195 P C 0.602 177.823 177.300 -0.132 0.000 1.146 195 P CA 1.418 64.404 63.100 -0.190 0.000 0.813 195 P CB 0.253 31.863 31.700 -0.151 0.000 0.778 196 E N -1.829 118.279 120.200 -0.154 0.000 2.481 196 E HA -0.084 4.265 4.350 -0.003 0.000 0.195 196 E C 0.348 176.942 176.600 -0.010 0.000 1.047 196 E CA 0.024 56.371 56.400 -0.089 0.000 0.867 196 E CB -0.533 29.141 29.700 -0.043 0.000 0.858 196 E HN 0.175 nan 8.360 nan 0.000 0.513 197 W N 1.392 122.645 121.300 -0.078 0.000 2.126 197 W HA 0.211 4.870 4.660 -0.002 0.000 0.346 197 W C 0.244 176.731 176.519 -0.054 0.000 1.279 197 W CA -0.996 56.348 57.345 -0.001 0.000 1.259 197 W CB -0.290 29.267 29.460 0.161 0.000 1.133 197 W HN -0.076 nan 8.180 nan 0.000 0.592 198 Y N 1.858 122.392 120.300 0.391 0.000 2.304 198 Y HA 0.257 4.806 4.550 -0.003 0.000 0.328 198 Y C 0.461 176.469 175.900 0.181 0.000 1.123 198 Y CA -0.805 57.387 58.100 0.153 0.000 1.218 198 Y CB 0.579 38.947 38.460 -0.154 0.000 1.207 198 Y HN 0.051 nan 8.280 nan 0.000 0.495 199 L N 4.226 125.581 121.223 0.221 0.000 2.319 199 L HA 0.233 4.571 4.340 -0.003 0.000 0.280 199 L C 0.339 177.134 176.870 -0.125 0.000 1.099 199 L CA 0.339 55.136 54.840 -0.072 0.000 0.828 199 L CB 0.155 42.206 42.059 -0.012 0.000 1.150 199 L HN 0.730 nan 8.230 nan 0.000 0.442 200 H N 4.476 123.483 119.070 -0.104 0.000 2.460 200 H HA 0.511 5.065 4.556 -0.002 0.000 0.297 200 H C -0.068 175.260 175.328 -0.001 0.000 1.023 200 H CA 0.550 56.597 56.048 -0.003 0.000 1.321 200 H CB 0.896 30.718 29.762 0.100 0.000 1.455 200 H HN 0.664 nan 8.280 nan 0.000 0.539 201 A N 0.903 123.782 122.820 0.099 0.000 2.547 201 A HA 0.496 4.815 4.320 -0.003 0.000 0.297 201 A C -1.369 176.319 177.584 0.172 0.000 1.056 201 A CA -0.467 51.678 52.037 0.181 0.000 0.688 201 A CB 1.734 20.862 19.000 0.212 0.000 1.282 201 A HN -0.029 nan 8.150 nan 0.000 0.400 202 V N 2.617 122.732 119.914 0.335 0.000 2.378 202 V HA 0.483 4.602 4.120 -0.003 0.000 0.288 202 V C -0.311 176.062 176.094 0.466 0.000 1.016 202 V CA -0.243 62.265 62.300 0.346 0.000 0.840 202 V CB 1.085 33.133 31.823 0.375 0.000 0.994 202 V HN 0.946 nan 8.190 nan 0.000 0.431 203 E N 2.361 122.761 120.200 0.333 0.000 2.336 203 E HA 0.767 5.115 4.350 -0.003 0.000 0.267 203 E C -0.869 175.651 176.600 -0.134 0.000 0.906 203 E CA -0.813 55.700 56.400 0.188 0.000 0.781 203 E CB 2.841 32.709 29.700 0.281 0.000 1.261 203 E HN 0.511 nan 8.360 nan 0.000 0.436 204 T N -0.417 113.763 114.554 -0.624 0.000 2.894 204 T HA 0.721 5.069 4.350 -0.003 0.000 0.309 204 T C -0.702 173.355 174.700 -1.071 0.000 1.208 204 T CA 0.155 61.577 62.100 -1.129 0.000 1.016 204 T CB 1.737 69.179 68.868 -2.376 0.000 1.192 204 T HN 0.770 nan 8.240 nan 0.000 0.491 205 G N 1.723 109.940 108.800 -0.971 0.000 2.441 205 G HA2 0.470 4.428 3.960 -0.003 0.000 0.225 205 G HA3 0.470 4.428 3.960 -0.003 0.000 0.225 205 G C -2.194 172.300 174.900 -0.678 0.000 1.200 205 G CA -0.637 43.943 45.100 -0.868 0.000 0.947 205 G HN 0.621 nan 8.290 nan 0.000 0.484 206 F N 1.423 121.445 119.950 0.120 0.000 2.536 206 F HA 0.506 5.031 4.527 -0.002 0.000 0.322 206 F C 0.086 176.131 175.800 0.408 0.000 1.144 206 F CA -0.702 57.489 58.000 0.318 0.000 0.924 206 F CB 2.340 41.465 39.000 0.208 0.000 1.181 206 F HN 0.234 nan 8.300 nan 0.000 0.438 207 E N 4.386 124.923 120.200 0.562 0.000 2.259 207 E HA 0.420 4.768 4.350 -0.003 0.000 0.281 207 E C -0.902 175.819 176.600 0.203 0.000 1.037 207 E CA -0.323 56.232 56.400 0.259 0.000 0.854 207 E CB 1.264 30.928 29.700 -0.060 0.000 1.051 207 E HN 0.512 nan 8.360 nan 0.000 0.409 208 L N 3.202 124.421 121.223 -0.006 0.000 2.333 208 L HA 0.319 4.657 4.340 -0.003 0.000 0.280 208 L C 0.722 177.523 176.870 -0.115 0.000 1.004 208 L CA -0.741 54.170 54.840 0.118 0.000 0.820 208 L CB 1.328 43.457 42.059 0.116 0.000 1.247 208 L HN 0.657 nan 8.230 nan 0.000 0.416 209 W N 0.954 122.323 121.300 0.116 0.000 2.922 209 W HA 0.198 4.856 4.660 -0.003 0.000 0.260 209 W C 0.654 177.231 176.519 0.097 0.000 1.088 209 W CA 0.205 57.585 57.345 0.058 0.000 1.694 209 W CB 0.943 30.447 29.460 0.074 0.000 1.064 209 W HN 0.517 nan 8.180 nan 0.000 0.611 210 E N -0.260 120.193 120.200 0.421 0.000 2.260 210 E HA 0.418 4.766 4.350 -0.003 0.000 0.266 210 E C 0.324 177.107 176.600 0.304 0.000 0.887 210 E CA 0.395 56.975 56.400 0.301 0.000 0.777 210 E CB 1.470 31.307 29.700 0.228 0.000 1.205 210 E HN 0.172 nan 8.360 nan 0.000 0.414 211 G N 3.060 111.997 108.800 0.228 0.000 2.556 211 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.283 211 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.283 211 G C 0.765 175.761 174.900 0.159 0.000 1.177 211 G CA 0.343 45.534 45.100 0.151 0.000 0.978 211 G HN 1.720 nan 8.290 nan 0.000 0.554 212 G N -1.716 107.130 108.800 0.077 0.000 2.192 212 G HA2 0.336 4.294 3.960 -0.003 0.000 0.193 212 G HA3 0.336 4.294 3.960 -0.003 0.000 0.193 212 G C 0.883 175.639 174.900 -0.241 0.000 0.999 212 G CA 1.081 46.100 45.100 -0.135 0.000 0.659 212 G HN 2.529 nan 8.290 nan 0.000 0.503 213 A N 0.101 122.837 122.820 -0.139 0.000 2.520 213 A HA 0.643 4.962 4.320 -0.003 0.000 0.245 213 A C 1.884 179.355 177.584 -0.189 0.000 1.072 213 A CA 2.191 54.140 52.037 -0.146 0.000 0.761 213 A CB 0.051 18.995 19.000 -0.094 0.000 1.004 213 A HN 2.359 nan 8.150 nan 0.000 0.499 214 G N 1.446 110.120 108.800 -0.210 0.000 2.339 214 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.209 214 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.209 214 G C 0.243 174.943 174.900 -0.334 0.000 1.015 214 G CA -0.072 44.895 45.100 -0.221 0.000 0.635 214 G HN 0.816 nan 8.290 nan 0.000 0.499 215 L N 1.373 122.274 121.223 -0.536 0.000 2.525 215 L HA 0.459 4.797 4.340 -0.003 0.000 0.278 215 L C 0.955 177.444 176.870 -0.635 0.000 1.218 215 L CA 0.231 54.566 54.840 -0.842 0.000 0.878 215 L CB 0.636 41.779 42.059 -1.528 0.000 1.127 215 L HN 0.433 nan 8.230 nan 0.000 0.492 216 R N 1.766 121.979 120.500 -0.478 0.000 2.686 216 R HA 0.472 4.811 4.340 -0.003 0.000 0.283 216 R C -1.190 175.028 176.300 -0.137 0.000 0.978 216 R CA -0.468 55.465 56.100 -0.278 0.000 0.897 216 R CB 2.055 32.229 30.300 -0.211 0.000 1.192 216 R HN 0.596 nan 8.270 nan 0.000 0.457 217 S N 2.208 117.713 115.700 -0.325 0.000 2.449 217 S HA 0.834 5.303 4.470 -0.003 0.000 0.310 217 S C -1.281 173.198 174.600 -0.202 0.000 1.096 217 S CA -0.158 57.888 58.200 -0.256 0.000 1.095 217 S CB 1.405 64.176 63.200 -0.716 0.000 1.007 217 S HN 0.733 nan 8.310 nan 0.000 0.474 218 A N 3.437 126.200 122.820 -0.096 0.000 2.593 218 A HA 0.731 5.049 4.320 -0.003 0.000 0.290 218 A C -0.656 177.006 177.584 0.129 0.000 1.126 218 A CA -0.586 51.450 52.037 -0.002 0.000 0.695 218 A CB 0.641 19.601 19.000 -0.066 0.000 1.290 218 A HN 0.782 nan 8.150 nan 0.000 0.414 219 D N -1.318 119.163 120.400 0.136 0.000 2.837 219 D HA -0.173 4.466 4.640 -0.003 0.000 0.230 219 D C -0.345 176.104 176.300 0.248 0.000 1.152 219 D CA 1.465 55.557 54.000 0.154 0.000 0.736 219 D CB -1.496 39.361 40.800 0.095 0.000 1.084 219 D HN 0.513 nan 8.370 nan 0.000 0.429 220 F N 1.271 121.270 119.950 0.081 0.000 2.484 220 F HA 0.353 4.878 4.527 -0.002 0.000 0.360 220 F C 0.564 176.244 175.800 -0.199 0.000 1.101 220 F CA -0.033 57.933 58.000 -0.056 0.000 1.251 220 F CB 1.056 39.902 39.000 -0.256 0.000 1.132 220 F HN -0.124 nan 8.300 nan 0.000 0.570 221 S N 4.509 119.749 115.700 -0.767 0.000 2.536 221 S HA 0.813 5.281 4.470 -0.003 0.000 0.271 221 S C -1.865 172.217 174.600 -0.864 0.000 1.134 221 S CA -0.595 57.224 58.200 -0.636 0.000 0.897 221 S CB 1.286 64.365 63.200 -0.202 0.000 1.094 221 S HN 0.532 nan 8.310 nan 0.000 0.473 222 V N 3.280 122.796 119.914 -0.665 0.000 2.808 222 V HA 0.759 4.877 4.120 -0.003 0.000 0.308 222 V C -0.394 175.321 176.094 -0.632 0.000 1.099 222 V CA -0.561 61.361 62.300 -0.630 0.000 0.920 222 V CB 2.104 33.526 31.823 -0.667 0.000 1.014 222 V HN 1.064 nan 8.190 nan 0.000 0.425 223 T N 1.015 115.330 114.554 -0.399 0.000 2.906 223 T HA 0.874 5.223 4.350 -0.003 0.000 0.295 223 T C -1.098 173.523 174.700 -0.131 0.000 1.061 223 T CA -0.814 61.114 62.100 -0.287 0.000 1.000 223 T CB 2.002 70.784 68.868 -0.144 0.000 1.103 223 T HN 0.384 nan 8.240 nan 0.000 0.486 224 V N 2.244 122.155 119.914 -0.006 0.000 2.709 224 V HA 0.576 4.694 4.120 -0.003 0.000 0.308 224 V C -1.129 175.010 176.094 0.074 0.000 1.062 224 V CA -0.832 61.519 62.300 0.085 0.000 0.901 224 V CB 2.042 33.997 31.823 0.220 0.000 1.003 224 V HN 0.904 nan 8.190 nan 0.000 0.425 225 Q N 3.387 123.221 119.800 0.057 0.000 2.330 225 Q HA 0.432 4.771 4.340 -0.003 0.000 0.269 225 Q C -0.571 175.459 176.000 0.051 0.000 1.022 225 Q CA -0.701 55.130 55.803 0.046 0.000 0.796 225 Q CB 2.640 31.395 28.738 0.028 0.000 1.271 225 Q HN 0.910 nan 8.270 nan 0.000 0.450 226 K N 1.587 122.018 120.400 0.051 0.000 2.098 226 K HA 0.492 4.811 4.320 -0.003 0.000 0.257 226 K C -0.038 176.582 176.600 0.034 0.000 0.999 226 K CA -0.705 55.611 56.287 0.047 0.000 0.924 226 K CB 1.202 33.732 32.500 0.050 0.000 1.028 226 K HN 0.387 nan 8.250 nan 0.000 0.466 227 L N 0.000 121.240 121.223 0.029 0.000 2.949 227 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 227 L CA 0.000 54.852 54.840 0.020 0.000 0.813 227 L CB 0.000 42.068 42.059 0.014 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502