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 1wcz_1_A DATA FIRST_RESID 1 DATA SEQUENCE VILPNNDRHQ ITDTTNGHYA PVTYIQVEAX TGTFIASGVV VGKDTLLTNK DATA SEQUENCE HVVDATHGDP HALKAFPSAI NQDNYPNGGF TAEQITKYSG EGDLAIVKFS DATA SEQUENCE PNEQNKHIGE VVKPATMSNN AETQVNQNIT VTGYPGDKPV ATMWESKGKI DATA SEQUENCE TYLKGEAMQY DLSTTGGNSG SPVFNEKNEV IGIHWGGVPN EFNGAVFINE DATA SEQUENCE NVRNFLKQNI EDINFA 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.082 176.094 -0.020 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 1 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 2 I N 3.076 123.630 120.570 -0.027 0.000 2.441 2 I HA 0.524 4.683 4.170 -0.018 0.000 0.287 2 I C -0.122 175.986 176.117 -0.016 0.000 1.049 2 I CA 0.084 61.368 61.300 -0.025 0.000 1.381 2 I CB 0.903 38.883 38.000 -0.034 0.000 1.409 2 I HN 0.502 nan 8.210 nan 0.000 0.523 3 L N 8.899 130.121 121.223 -0.001 0.000 2.279 3 L HA 0.521 4.850 4.340 -0.018 0.000 0.262 3 L C -1.457 175.421 176.870 0.013 0.000 1.019 3 L CA -2.094 52.753 54.840 0.012 0.000 0.823 3 L CB 0.867 42.948 42.059 0.036 0.000 1.358 3 L HN 0.190 nan 8.230 nan 0.000 0.432 4 P HA -0.146 nan 4.420 nan 0.000 0.216 4 P C -0.062 177.250 177.300 0.021 0.000 1.150 4 P CA 1.136 64.247 63.100 0.017 0.000 0.843 4 P CB 0.107 31.821 31.700 0.022 0.000 0.787 5 N N 0.431 119.150 118.700 0.032 0.000 2.439 5 N HA 0.009 4.738 4.740 -0.018 0.000 0.243 5 N C -0.804 174.725 175.510 0.030 0.000 1.088 5 N CA -0.029 53.043 53.050 0.036 0.000 0.940 5 N CB -1.108 37.410 38.487 0.050 0.000 1.180 5 N HN -0.046 nan 8.380 nan 0.000 0.505 6 N N 2.905 121.617 118.700 0.020 0.000 2.851 6 N HA 0.082 4.812 4.740 -0.018 0.000 0.248 6 N C -1.739 173.782 175.510 0.017 0.000 1.221 6 N CA -0.453 52.602 53.050 0.007 0.000 0.847 6 N CB 0.316 38.794 38.487 -0.015 0.000 1.150 6 N HN 0.390 nan 8.380 nan 0.000 0.507 7 D N 2.825 123.253 120.400 0.048 0.000 2.438 7 D HA 0.275 4.904 4.640 -0.018 0.000 0.257 7 D C -0.874 175.523 176.300 0.161 0.000 1.148 7 D CA -0.206 53.847 54.000 0.090 0.000 0.902 7 D CB 0.433 41.302 40.800 0.114 0.000 1.062 7 D HN 0.431 nan 8.370 nan 0.000 0.518 8 R N 2.443 123.028 120.500 0.142 0.000 2.621 8 R HA 0.492 4.822 4.340 -0.018 0.000 0.292 8 R C -0.389 176.102 176.300 0.318 0.000 0.969 8 R CA -0.785 55.476 56.100 0.269 0.000 0.887 8 R CB 2.299 32.706 30.300 0.178 0.000 1.180 8 R HN 0.403 nan 8.270 nan 0.000 0.450 9 H N 1.411 120.630 119.070 0.248 0.000 2.600 9 H HA 0.140 4.684 4.556 -0.021 0.000 0.357 9 H C -0.796 174.385 175.328 -0.244 0.000 1.106 9 H CA -0.811 55.274 56.048 0.063 0.000 1.193 9 H CB 2.829 32.571 29.762 -0.034 0.000 1.594 9 H HN 0.390 nan 8.280 nan 0.000 0.526 10 Q N 2.855 122.197 119.800 -0.764 0.000 2.314 10 Q HA 0.164 4.493 4.340 -0.018 0.000 0.258 10 Q C -0.664 174.904 176.000 -0.720 0.000 0.954 10 Q CA -0.575 54.400 55.803 -1.381 0.000 0.890 10 Q CB 0.576 28.247 28.738 -1.778 0.000 1.210 10 Q HN 0.438 nan 8.270 nan 0.000 0.410 11 I N 4.808 124.960 120.570 -0.696 0.000 2.307 11 I HA 0.068 4.227 4.170 -0.018 0.000 0.289 11 I C 1.262 177.091 176.117 -0.480 0.000 1.021 11 I CA -0.033 60.897 61.300 -0.617 0.000 1.224 11 I CB 0.545 38.048 38.000 -0.828 0.000 1.376 11 I HN 0.859 nan 8.210 nan 0.000 0.470 12 T N 0.515 114.846 114.554 -0.372 0.000 2.983 12 T HA 0.016 4.355 4.350 -0.018 0.000 0.250 12 T C 0.765 175.349 174.700 -0.194 0.000 1.037 12 T CA 0.201 62.146 62.100 -0.260 0.000 1.142 12 T CB 0.103 68.845 68.868 -0.210 0.000 0.876 12 T HN 0.394 nan 8.240 nan 0.000 0.455 13 D N 3.126 123.410 120.400 -0.194 0.000 2.517 13 D HA 0.157 4.786 4.640 -0.018 0.000 0.220 13 D C 1.441 177.659 176.300 -0.136 0.000 1.158 13 D CA 0.072 53.997 54.000 -0.125 0.000 0.992 13 D CB 0.690 41.437 40.800 -0.089 0.000 1.058 13 D HN 0.475 nan 8.370 nan 0.000 0.516 14 T N -1.166 113.324 114.554 -0.107 0.000 3.035 14 T HA -0.136 4.203 4.350 -0.018 0.000 0.268 14 T C 1.445 176.168 174.700 0.038 0.000 1.109 14 T CA 1.170 63.233 62.100 -0.063 0.000 1.119 14 T CB -0.265 68.604 68.868 0.001 0.000 0.900 14 T HN 0.286 nan 8.240 nan 0.000 0.503 15 T N -0.871 113.703 114.554 0.034 0.000 3.145 15 T HA 0.264 4.604 4.350 -0.018 0.000 0.255 15 T C 0.269 174.997 174.700 0.046 0.000 1.039 15 T CA -0.707 61.424 62.100 0.051 0.000 0.928 15 T CB -0.450 68.446 68.868 0.046 0.000 1.029 15 T HN 0.408 nan 8.240 nan 0.000 0.554 16 N N 0.829 119.565 118.700 0.058 0.000 2.443 16 N HA 0.544 5.273 4.740 -0.018 0.000 0.295 16 N C 0.971 176.529 175.510 0.079 0.000 1.076 16 N CA 0.883 53.969 53.050 0.060 0.000 0.919 16 N CB 1.034 39.551 38.487 0.050 0.000 1.176 16 N HN 0.336 nan 8.380 nan 0.000 0.487 17 G N 2.358 111.170 108.800 0.019 0.000 2.566 17 G HA2 -0.368 3.582 3.960 -0.018 0.000 0.280 17 G HA3 -0.368 3.582 3.960 -0.018 0.000 0.280 17 G C 0.634 175.464 174.900 -0.118 0.000 1.225 17 G CA 0.684 45.763 45.100 -0.037 0.000 0.966 17 G HN 1.043 nan 8.290 nan 0.000 0.560 18 H N 0.336 119.159 119.070 -0.412 0.000 2.556 18 H HA 0.143 4.693 4.556 -0.009 0.000 0.268 18 H C 1.992 177.059 175.328 -0.435 0.000 0.996 18 H CA 1.509 57.278 56.048 -0.466 0.000 1.157 18 H CB -0.322 29.019 29.762 -0.701 0.000 1.355 18 H HN 0.672 nan 8.280 nan 0.000 0.597 19 Y N 1.203 121.177 120.300 -0.543 0.000 2.457 19 Y HA 0.094 4.631 4.550 -0.022 0.000 0.292 19 Y C 2.920 178.757 175.900 -0.105 0.000 1.125 19 Y CA 0.588 58.459 58.100 -0.383 0.000 1.254 19 Y CB 0.003 38.249 38.460 -0.356 0.000 1.012 19 Y HN 0.350 nan 8.280 nan 0.000 0.555 20 A N 1.525 124.383 122.820 0.064 0.000 1.903 20 A HA -0.203 4.106 4.320 -0.018 0.000 0.219 20 A C -0.175 177.470 177.584 0.102 0.000 1.191 20 A CA 1.918 54.005 52.037 0.083 0.000 0.638 20 A CB -1.831 17.200 19.000 0.050 0.000 0.823 20 A HN 0.277 nan 8.150 nan 0.000 0.451 21 P HA 0.095 nan 4.420 nan 0.000 0.241 21 P C 0.031 177.427 177.300 0.160 0.000 1.191 21 P CA 0.366 63.527 63.100 0.102 0.000 0.771 21 P CB -0.237 31.518 31.700 0.091 0.000 0.929 22 V N 1.107 121.160 119.914 0.231 0.000 2.585 22 V HA 0.079 4.188 4.120 -0.018 0.000 0.296 22 V C 0.698 177.006 176.094 0.356 0.000 1.035 22 V CA 0.975 63.459 62.300 0.306 0.000 1.084 22 V CB 0.144 32.166 31.823 0.331 0.000 0.953 22 V HN 0.099 nan 8.190 nan 0.000 0.483 23 T N 4.693 119.462 114.554 0.358 0.000 2.893 23 T HA 0.444 4.783 4.350 -0.018 0.000 0.291 23 T C -1.071 173.748 174.700 0.198 0.000 1.028 23 T CA -0.360 61.898 62.100 0.263 0.000 0.995 23 T CB 1.421 70.339 68.868 0.084 0.000 1.051 23 T HN 0.516 nan 8.240 nan 0.000 0.470 24 Y N 3.065 123.186 120.300 -0.298 0.000 2.320 24 Y HA 0.693 5.234 4.550 -0.015 0.000 0.334 24 Y C -0.971 174.879 175.900 -0.084 0.000 1.055 24 Y CA -1.380 56.357 58.100 -0.605 0.000 1.143 24 Y CB 0.387 38.208 38.460 -1.065 0.000 1.193 24 Y HN 0.538 nan 8.280 nan 0.000 0.477 25 I N 6.132 126.404 120.570 -0.496 0.000 2.474 25 I HA 0.365 4.524 4.170 -0.018 0.000 0.294 25 I C -0.870 174.952 176.117 -0.490 0.000 1.005 25 I CA -0.850 60.251 61.300 -0.331 0.000 1.113 25 I CB 1.999 39.971 38.000 -0.047 0.000 1.289 25 I HN 0.514 nan 8.210 nan 0.000 0.436 26 Q N 4.782 124.449 119.800 -0.222 0.000 2.321 26 Q HA 0.524 4.853 4.340 -0.018 0.000 0.270 26 Q C -1.470 174.574 176.000 0.073 0.000 1.032 26 Q CA -0.675 55.082 55.803 -0.077 0.000 0.784 26 Q CB 3.319 32.069 28.738 0.021 0.000 1.264 26 Q HN 0.381 nan 8.270 nan 0.000 0.448 27 V N 3.079 123.084 119.914 0.152 0.000 2.357 27 V HA 0.211 4.320 4.120 -0.018 0.000 0.284 27 V C -0.226 175.963 176.094 0.159 0.000 1.018 27 V CA -0.738 61.652 62.300 0.150 0.000 0.841 27 V CB 1.564 33.477 31.823 0.149 0.000 0.991 27 V HN 0.632 nan 8.190 nan 0.000 0.437 28 E N 3.965 124.239 120.200 0.124 0.000 2.105 28 E HA 0.584 4.924 4.350 -0.018 0.000 0.285 28 E C 0.139 176.809 176.600 0.118 0.000 1.055 28 E CA 0.075 56.547 56.400 0.120 0.000 0.843 28 E CB 1.797 31.560 29.700 0.104 0.000 1.067 28 E HN 0.782 nan 8.360 nan 0.000 0.398 32 G N 0.658 109.516 108.800 0.096 0.000 2.336 32 G HA2 0.416 4.365 3.960 -0.018 0.000 0.300 32 G HA3 0.416 4.365 3.960 -0.018 0.000 0.300 32 G C -1.582 173.400 174.900 0.138 0.000 1.375 32 G CA -0.403 44.761 45.100 0.107 0.000 0.885 32 G HN 0.193 nan 8.290 nan 0.000 0.599 33 T N 1.023 115.657 114.554 0.133 0.000 2.749 33 T HA 0.505 4.845 4.350 -0.018 0.000 0.287 33 T C -0.666 174.141 174.700 0.179 0.000 0.970 33 T CA -0.028 62.162 62.100 0.150 0.000 0.980 33 T CB 0.940 69.879 68.868 0.118 0.000 0.924 33 T HN 0.528 nan 8.240 nan 0.000 0.456 34 F N 5.668 125.659 119.950 0.068 0.000 2.411 34 F HA 0.585 5.101 4.527 -0.018 0.000 0.350 34 F C -0.006 175.823 175.800 0.048 0.000 1.114 34 F CA -1.343 56.698 58.000 0.068 0.000 1.135 34 F CB 0.376 39.414 39.000 0.063 0.000 1.120 34 F HN 0.505 nan 8.300 nan 0.000 0.495 35 I N 3.723 124.032 120.570 -0.436 0.000 2.525 35 I HA 0.963 5.122 4.170 -0.018 0.000 0.301 35 I C -0.644 175.303 176.117 -0.283 0.000 0.992 35 I CA -0.537 60.624 61.300 -0.232 0.000 1.162 35 I CB 1.589 39.572 38.000 -0.028 0.000 1.332 35 I HN 0.721 nan 8.210 nan 0.000 0.458 36 A N 3.633 126.423 122.820 -0.051 0.000 2.524 36 A HA 0.890 5.199 4.320 -0.018 0.000 0.303 36 A C -0.913 176.765 177.584 0.156 0.000 1.195 36 A CA -0.581 51.514 52.037 0.097 0.000 0.651 36 A CB 1.244 20.384 19.000 0.232 0.000 1.323 36 A HN 0.756 nan 8.150 nan 0.000 0.479 37 S N -1.970 113.864 115.700 0.222 0.000 2.740 37 S HA 0.975 5.435 4.470 -0.018 0.000 0.300 37 S C -0.024 174.704 174.600 0.214 0.000 1.147 37 S CA -0.140 58.230 58.200 0.283 0.000 0.871 37 S CB 1.872 65.306 63.200 0.391 0.000 1.173 37 S HN 2.207 nan 8.310 nan 0.000 0.510 38 G N -0.713 108.219 108.800 0.220 0.000 2.430 38 G HA2 0.538 4.488 3.960 -0.018 0.000 0.300 38 G HA3 0.538 4.488 3.960 -0.018 0.000 0.300 38 G C -2.243 172.747 174.900 0.151 0.000 1.330 38 G CA -0.260 44.937 45.100 0.162 0.000 0.813 38 G HN 0.990 nan 8.290 nan 0.000 0.487 39 V N -0.144 119.831 119.914 0.102 0.000 2.733 39 V HA 0.623 4.733 4.120 -0.018 0.000 0.306 39 V C -0.610 175.510 176.094 0.043 0.000 1.084 39 V CA -0.648 61.701 62.300 0.082 0.000 0.905 39 V CB 1.737 33.586 31.823 0.043 0.000 1.010 39 V HN 0.884 nan 8.190 nan 0.000 0.424 40 V N 7.266 127.192 119.914 0.020 0.000 2.508 40 V HA 0.201 4.310 4.120 -0.018 0.000 0.281 40 V C 0.979 177.065 176.094 -0.014 0.000 1.041 40 V CA 0.836 63.121 62.300 -0.024 0.000 1.016 40 V CB 1.285 33.060 31.823 -0.080 0.000 0.984 40 V HN 1.037 nan 8.190 nan 0.000 0.478 41 V N 1.665 121.568 119.914 -0.019 0.000 3.398 41 V HA 0.772 4.881 4.120 -0.018 0.000 0.298 41 V C 0.494 176.565 176.094 -0.038 0.000 1.496 41 V CA 0.571 62.848 62.300 -0.039 0.000 1.044 41 V CB 0.155 31.945 31.823 -0.055 0.000 0.880 41 V HN 0.919 nan 8.190 nan 0.000 0.443 42 G N -0.220 108.563 108.800 -0.028 0.000 2.608 42 G HA2 0.362 4.311 3.960 -0.018 0.000 0.291 42 G HA3 0.362 4.311 3.960 -0.018 0.000 0.291 42 G C -0.014 174.867 174.900 -0.033 0.000 1.425 42 G CA 0.035 45.119 45.100 -0.026 0.000 0.787 42 G HN 0.034 nan 8.290 nan 0.000 0.484 43 K N -0.880 119.498 120.400 -0.038 0.000 2.089 43 K HA -0.133 4.176 4.320 -0.018 0.000 0.210 43 K C 0.532 177.127 176.600 -0.009 0.000 1.048 43 K CA 2.234 58.491 56.287 -0.050 0.000 0.926 43 K CB 0.034 32.472 32.500 -0.103 0.000 0.714 43 K HN 0.422 nan 8.250 nan 0.000 0.448 44 D N 0.005 120.421 120.400 0.027 0.000 2.527 44 D HA 0.039 4.668 4.640 -0.018 0.000 0.224 44 D C -0.432 175.961 176.300 0.155 0.000 1.217 44 D CA 0.167 54.233 54.000 0.111 0.000 0.819 44 D CB 1.154 42.048 40.800 0.157 0.000 1.061 44 D HN 0.325 nan 8.370 nan 0.000 0.515 45 T N -0.739 113.871 114.554 0.092 0.000 2.885 45 T HA 0.628 4.968 4.350 -0.018 0.000 0.285 45 T C -0.537 174.232 174.700 0.114 0.000 1.019 45 T CA -0.818 61.357 62.100 0.124 0.000 1.010 45 T CB 2.867 71.769 68.868 0.056 0.000 1.022 45 T HN -0.087 nan 8.240 nan 0.000 0.466 46 L N 2.356 123.691 121.223 0.186 0.000 2.434 46 L HA 0.659 4.989 4.340 -0.018 0.000 0.260 46 L C -1.896 175.057 176.870 0.139 0.000 0.983 46 L CA -1.264 53.671 54.840 0.158 0.000 0.820 46 L CB 1.778 43.992 42.059 0.257 0.000 1.361 46 L HN 0.865 nan 8.230 nan 0.000 0.410 47 L N 3.230 124.512 121.223 0.100 0.000 2.334 47 L HA 0.795 5.124 4.340 -0.018 0.000 0.276 47 L C 0.212 177.144 176.870 0.103 0.000 1.014 47 L CA -0.215 54.682 54.840 0.095 0.000 0.815 47 L CB 1.931 44.030 42.059 0.068 0.000 1.268 47 L HN 0.848 nan 8.230 nan 0.000 0.428 48 T N -0.094 114.520 114.554 0.100 0.000 2.630 48 T HA 0.348 4.687 4.350 -0.018 0.000 0.300 48 T C -1.313 173.426 174.700 0.066 0.000 1.261 48 T CA -0.671 61.485 62.100 0.093 0.000 1.060 48 T CB 1.401 70.322 68.868 0.090 0.000 1.670 48 T HN 0.541 nan 8.240 nan 0.000 0.473 49 N N 1.149 119.849 118.700 0.001 0.000 2.476 49 N HA 0.401 5.130 4.740 -0.018 0.000 0.275 49 N C 0.808 176.264 175.510 -0.091 0.000 1.190 49 N CA -0.475 52.545 53.050 -0.050 0.000 0.977 49 N CB 1.096 39.449 38.487 -0.224 0.000 1.200 49 N HN 0.515 nan 8.380 nan 0.000 0.515 50 K N 0.184 120.572 120.400 -0.019 0.000 2.057 50 K HA -0.157 4.153 4.320 -0.018 0.000 0.207 50 K C 1.727 178.300 176.600 -0.045 0.000 1.049 50 K CA 1.146 57.425 56.287 -0.013 0.000 0.931 50 K CB -0.180 32.332 32.500 0.021 0.000 0.714 50 K HN 0.610 nan 8.250 nan 0.000 0.440 51 H N -0.078 118.983 119.070 -0.015 0.000 2.491 51 H HA -0.043 4.503 4.556 -0.018 0.000 0.290 51 H C 1.951 177.181 175.328 -0.162 0.000 1.050 51 H CA 1.373 57.382 56.048 -0.066 0.000 1.309 51 H CB -0.436 29.329 29.762 0.005 0.000 1.392 51 H HN 0.145 nan 8.280 nan 0.000 0.554 52 V N -0.096 119.580 119.914 -0.398 0.000 2.488 52 V HA -0.092 4.018 4.120 -0.018 0.000 0.246 52 V C 2.400 178.328 176.094 -0.276 0.000 1.046 52 V CA 1.039 63.173 62.300 -0.277 0.000 1.053 52 V CB -0.881 30.952 31.823 0.016 0.000 0.679 52 V HN 0.220 nan 8.190 nan 0.000 0.458 53 V N 1.322 121.126 119.914 -0.182 0.000 2.490 53 V HA -0.169 3.940 4.120 -0.018 0.000 0.250 53 V C 2.401 178.375 176.094 -0.200 0.000 1.061 53 V CA 2.471 64.682 62.300 -0.148 0.000 1.064 53 V CB -0.798 30.972 31.823 -0.089 0.000 0.670 53 V HN 0.605 nan 8.190 nan 0.000 0.461 54 D N 0.215 120.478 120.400 -0.227 0.000 2.312 54 D HA -0.022 4.607 4.640 -0.018 0.000 0.211 54 D C 2.075 178.083 176.300 -0.487 0.000 0.964 54 D CA 1.167 55.006 54.000 -0.269 0.000 0.877 54 D CB -0.024 40.663 40.800 -0.189 0.000 0.924 54 D HN 0.470 nan 8.370 nan 0.000 0.515 55 A N 0.579 123.066 122.820 -0.555 0.000 2.121 55 A HA -0.099 4.210 4.320 -0.018 0.000 0.218 55 A C 2.215 179.506 177.584 -0.488 0.000 1.154 55 A CA 1.654 53.279 52.037 -0.686 0.000 0.679 55 A CB -0.636 17.788 19.000 -0.960 0.000 0.795 55 A HN 0.318 nan 8.150 nan 0.000 0.458 56 T N -4.384 109.975 114.554 -0.325 0.000 3.085 56 T HA 0.000 4.339 4.350 -0.018 0.000 0.263 56 T C 0.537 175.213 174.700 -0.040 0.000 1.127 56 T CA 0.722 62.748 62.100 -0.124 0.000 1.103 56 T CB -0.722 68.089 68.868 -0.094 0.000 0.921 56 T HN 0.658 nan 8.240 nan 0.000 0.510 57 H N 1.099 120.126 119.070 -0.072 0.000 2.604 57 H HA -0.053 4.492 4.556 -0.018 0.000 0.321 57 H C 1.365 176.661 175.328 -0.053 0.000 1.132 57 H CA 0.692 56.707 56.048 -0.055 0.000 1.129 57 H CB -1.776 27.962 29.762 -0.041 0.000 1.526 57 H HN 0.766 nan 8.280 nan 0.000 0.415 58 G N 0.169 108.964 108.800 -0.007 0.000 2.184 58 G HA2 -0.322 3.627 3.960 -0.018 0.000 0.264 58 G HA3 -0.322 3.627 3.960 -0.018 0.000 0.264 58 G C -0.132 174.737 174.900 -0.051 0.000 0.975 58 G CA 0.329 45.413 45.100 -0.026 0.000 0.642 58 G HN 0.699 nan 8.290 nan 0.000 0.536 59 D N 0.051 120.423 120.400 -0.047 0.000 2.446 59 D HA 0.490 5.119 4.640 -0.018 0.000 0.251 59 D C -0.315 175.932 176.300 -0.089 0.000 1.137 59 D CA -1.924 52.028 54.000 -0.082 0.000 0.890 59 D CB 1.460 42.241 40.800 -0.031 0.000 1.071 59 D HN 0.081 nan 8.370 nan 0.000 0.528 60 P HA -0.197 nan 4.420 nan 0.000 0.217 60 P C 0.906 178.213 177.300 0.012 0.000 1.148 60 P CA 1.041 64.077 63.100 -0.107 0.000 0.828 60 P CB 0.205 31.818 31.700 -0.145 0.000 0.783 61 H N 0.177 119.221 119.070 -0.045 0.000 2.518 61 H HA 0.057 4.602 4.556 -0.018 0.000 0.292 61 H C 1.978 177.302 175.328 -0.006 0.000 1.068 61 H CA 0.833 56.867 56.048 -0.024 0.000 1.275 61 H CB -1.052 28.703 29.762 -0.010 0.000 1.375 61 H HN 0.169 nan 8.280 nan 0.000 0.563 62 A N 0.356 123.241 122.820 0.109 0.000 2.168 62 A HA 0.058 4.367 4.320 -0.018 0.000 0.215 62 A C 1.182 178.805 177.584 0.067 0.000 1.152 62 A CA -0.030 52.055 52.037 0.081 0.000 0.716 62 A CB -0.255 18.783 19.000 0.065 0.000 0.794 62 A HN 0.306 nan 8.150 nan 0.000 0.465 63 L N 0.735 121.986 121.223 0.048 0.000 2.264 63 L HA 0.372 4.701 4.340 -0.018 0.000 0.289 63 L C -0.703 176.214 176.870 0.079 0.000 1.044 63 L CA -0.419 54.450 54.840 0.047 0.000 0.807 63 L CB 0.996 43.057 42.059 0.004 0.000 1.192 63 L HN 0.071 nan 8.230 nan 0.000 0.425 64 K N 4.566 124.989 120.400 0.038 0.000 2.270 64 K HA 0.717 5.026 4.320 -0.018 0.000 0.255 64 K C -1.075 175.355 176.600 -0.284 0.000 0.936 64 K CA -0.724 55.494 56.287 -0.115 0.000 0.809 64 K CB 2.192 34.555 32.500 -0.228 0.000 1.131 64 K HN 0.625 nan 8.250 nan 0.000 0.427 65 A N 3.045 125.625 122.820 -0.398 0.000 2.318 65 A HA 0.710 5.020 4.320 -0.018 0.000 0.324 65 A C -1.173 175.998 177.584 -0.689 0.000 1.170 65 A CA -0.626 51.144 52.037 -0.445 0.000 0.810 65 A CB 0.179 18.881 19.000 -0.497 0.000 1.198 65 A HN 0.620 nan 8.150 nan 0.000 0.484 66 F N 3.769 123.628 119.950 -0.151 0.000 2.451 66 F HA 0.330 4.844 4.527 -0.023 0.000 0.367 66 F C -2.162 173.636 175.800 -0.002 0.000 1.100 66 F CA -2.374 55.554 58.000 -0.120 0.000 1.171 66 F CB 1.575 40.333 39.000 -0.404 0.000 1.405 66 F HN 0.325 nan 8.300 nan 0.000 0.482 67 P HA 0.016 nan 4.420 nan 0.000 0.268 67 P C 0.280 177.716 177.300 0.226 0.000 1.204 67 P CA 0.467 63.650 63.100 0.138 0.000 0.768 67 P CB 1.179 32.898 31.700 0.032 0.000 0.842 68 S N -0.594 115.264 115.700 0.264 0.000 3.476 68 S HA -0.208 4.252 4.470 -0.018 0.000 0.309 68 S C 0.748 175.529 174.600 0.302 0.000 1.222 68 S CA 0.853 59.210 58.200 0.262 0.000 0.922 68 S CB -2.495 60.808 63.200 0.171 0.000 1.023 68 S HN 0.987 nan 8.310 nan 0.000 0.591 69 A N 0.299 123.356 122.820 0.394 0.000 2.565 69 A HA 0.470 4.779 4.320 -0.018 0.000 0.237 69 A C 1.253 179.031 177.584 0.323 0.000 1.053 69 A CA 0.633 52.912 52.037 0.403 0.000 0.755 69 A CB -0.039 19.153 19.000 0.321 0.000 0.980 69 A HN 0.512 nan 8.150 nan 0.000 0.506 70 I N 0.701 121.364 120.570 0.155 0.000 3.172 70 I HA 0.123 4.282 4.170 -0.018 0.000 0.278 70 I C 0.695 176.810 176.117 -0.004 0.000 1.174 70 I CA 0.922 62.245 61.300 0.039 0.000 1.445 70 I CB -0.124 37.861 38.000 -0.025 0.000 1.175 70 I HN 0.957 nan 8.210 nan 0.000 0.447 71 N N -1.046 117.623 118.700 -0.053 0.000 3.356 71 N HA 0.054 4.783 4.740 -0.018 0.000 0.246 71 N C -0.883 174.505 175.510 -0.204 0.000 1.480 71 N CA -0.865 52.131 53.050 -0.091 0.000 0.877 71 N CB 0.449 38.886 38.487 -0.083 0.000 1.431 71 N HN -0.028 nan 8.380 nan 0.000 0.500 72 Q N -0.151 119.545 119.800 -0.174 0.000 2.308 72 Q HA 0.016 4.345 4.340 -0.018 0.000 0.313 72 Q C -0.629 175.151 176.000 -0.367 0.000 1.075 72 Q CA 1.085 56.764 55.803 -0.206 0.000 0.995 72 Q CB -0.146 28.529 28.738 -0.105 0.000 1.107 72 Q HN 0.562 nan 8.270 nan 0.000 0.380 73 D N 2.691 122.724 120.400 -0.611 0.000 2.911 73 D HA -0.258 4.371 4.640 -0.018 0.000 0.227 73 D C -0.809 175.008 176.300 -0.805 0.000 1.164 73 D CA 1.438 55.002 54.000 -0.725 0.000 0.782 73 D CB -1.366 39.266 40.800 -0.281 0.000 1.094 73 D HN 0.755 nan 8.370 nan 0.000 0.425 74 N N 0.084 118.167 118.700 -1.028 0.000 2.841 74 N HA 0.193 4.922 4.740 -0.018 0.000 0.257 74 N C -1.177 174.082 175.510 -0.419 0.000 1.396 74 N CA -0.306 52.424 53.050 -0.533 0.000 0.823 74 N CB 0.426 38.743 38.487 -0.282 0.000 1.162 74 N HN 0.003 nan 8.380 nan 0.000 0.503 75 Y N 1.641 121.945 120.300 0.006 0.000 2.587 75 Y HA 0.348 4.885 4.550 -0.022 0.000 0.328 75 Y C -1.357 174.598 175.900 0.092 0.000 0.980 75 Y CA -1.958 56.191 58.100 0.082 0.000 1.272 75 Y CB 1.085 39.645 38.460 0.166 0.000 1.094 75 Y HN 0.412 nan 8.280 nan 0.000 0.503 76 P HA -0.177 nan 4.420 nan 0.000 0.221 76 P C 0.149 177.540 177.300 0.151 0.000 1.145 76 P CA 1.481 64.659 63.100 0.131 0.000 0.795 76 P CB 0.506 32.266 31.700 0.101 0.000 0.775 77 N N -0.920 117.907 118.700 0.212 0.000 2.200 77 N HA 0.162 4.892 4.740 -0.018 0.000 0.224 77 N C 1.160 176.799 175.510 0.215 0.000 1.179 77 N CA 0.787 53.967 53.050 0.217 0.000 0.877 77 N CB 1.149 39.786 38.487 0.250 0.000 1.072 77 N HN 0.156 nan 8.380 nan 0.000 0.519 78 G N 0.328 109.270 108.800 0.236 0.000 2.645 78 G HA2 -0.172 3.778 3.960 -0.018 0.000 0.246 78 G HA3 -0.172 3.778 3.960 -0.018 0.000 0.246 78 G C -0.017 174.972 174.900 0.147 0.000 1.322 78 G CA -0.302 44.912 45.100 0.190 0.000 0.898 78 G HN 0.479 nan 8.290 nan 0.000 0.573 79 G N -1.991 106.719 108.800 -0.150 0.000 2.600 79 G HA2 0.839 4.788 3.960 -0.018 0.000 0.303 79 G HA3 0.839 4.788 3.960 -0.018 0.000 0.303 79 G C -1.410 173.031 174.900 -0.764 0.000 1.253 79 G CA -0.740 44.038 45.100 -0.538 0.000 0.974 79 G HN 0.819 nan 8.290 nan 0.000 0.483 80 F N -0.709 118.959 119.950 -0.469 0.000 2.565 80 F HA 0.531 5.043 4.527 -0.025 0.000 0.313 80 F C 0.353 176.141 175.800 -0.021 0.000 1.091 80 F CA -0.689 57.174 58.000 -0.230 0.000 0.915 80 F CB 2.798 41.596 39.000 -0.335 0.000 1.208 80 F HN 0.272 nan 8.300 nan 0.000 0.453 81 T N 2.143 116.850 114.554 0.254 0.000 2.795 81 T HA 0.661 5.001 4.350 -0.018 0.000 0.282 81 T C 0.047 174.892 174.700 0.241 0.000 0.980 81 T CA -0.557 61.664 62.100 0.202 0.000 1.012 81 T CB 1.324 70.198 68.868 0.009 0.000 0.936 81 T HN 0.754 nan 8.240 nan 0.000 0.457 82 A N 2.343 125.151 122.820 -0.021 0.000 2.425 82 A HA 0.363 4.672 4.320 -0.018 0.000 0.242 82 A C 1.098 178.622 177.584 -0.101 0.000 1.077 82 A CA -0.251 51.499 52.037 -0.478 0.000 0.781 82 A CB 0.126 18.786 19.000 -0.567 0.000 1.020 82 A HN 1.044 nan 8.150 nan 0.000 0.494 83 E N -0.231 119.886 120.200 -0.138 0.000 2.500 83 E HA 0.184 4.523 4.350 -0.018 0.000 0.217 83 E C 0.309 176.877 176.600 -0.054 0.000 0.848 83 E CA -0.181 56.231 56.400 0.021 0.000 1.217 83 E CB 0.369 30.105 29.700 0.059 0.000 1.217 83 E HN 0.573 nan 8.360 nan 0.000 0.573 84 Q N 0.927 120.653 119.800 -0.123 0.000 2.320 84 Q HA 0.443 4.772 4.340 -0.018 0.000 0.272 84 Q C -1.826 174.102 176.000 -0.120 0.000 1.023 84 Q CA -0.571 55.173 55.803 -0.099 0.000 0.855 84 Q CB 2.308 31.012 28.738 -0.056 0.000 1.367 84 Q HN 0.237 nan 8.270 nan 0.000 0.406 85 I N 1.829 122.346 120.570 -0.087 0.000 2.498 85 I HA 0.413 4.572 4.170 -0.018 0.000 0.290 85 I C -0.582 175.528 176.117 -0.012 0.000 1.032 85 I CA -0.585 60.676 61.300 -0.064 0.000 1.073 85 I CB 2.486 40.440 38.000 -0.076 0.000 1.251 85 I HN 0.420 nan 8.210 nan 0.000 0.426 86 T N 5.353 119.927 114.554 0.033 0.000 2.864 86 T HA 0.335 4.674 4.350 -0.018 0.000 0.299 86 T C -0.328 174.486 174.700 0.190 0.000 1.011 86 T CA -0.806 61.355 62.100 0.101 0.000 0.975 86 T CB 0.914 69.845 68.868 0.105 0.000 0.962 86 T HN 0.390 nan 8.240 nan 0.000 0.448 87 K N 2.009 122.496 120.400 0.145 0.000 2.185 87 K HA 0.265 4.574 4.320 -0.018 0.000 0.271 87 K C -0.210 176.481 176.600 0.151 0.000 1.013 87 K CA -0.663 55.702 56.287 0.130 0.000 0.943 87 K CB 1.174 33.695 32.500 0.034 0.000 0.998 87 K HN 0.636 nan 8.250 nan 0.000 0.468 88 Y N 1.470 121.686 120.300 -0.140 0.000 2.511 88 Y HA -0.144 4.396 4.550 -0.017 0.000 0.332 88 Y C 1.369 177.018 175.900 -0.419 0.000 1.177 88 Y CA 0.138 57.847 58.100 -0.651 0.000 1.422 88 Y CB 0.733 38.847 38.460 -0.576 0.000 1.271 88 Y HN 0.780 nan 8.280 nan 0.000 0.550 89 S N 2.909 118.055 115.700 -0.924 0.000 2.522 89 S HA 0.110 4.569 4.470 -0.018 0.000 0.227 89 S C 0.950 175.060 174.600 -0.817 0.000 0.986 89 S CA 0.144 57.965 58.200 -0.631 0.000 0.929 89 S CB -0.309 62.684 63.200 -0.345 0.000 0.769 89 S HN 0.845 nan 8.310 nan 0.000 0.529 90 G N 0.837 108.648 108.800 -1.649 0.000 2.510 90 G HA2 0.370 4.319 3.960 -0.018 0.000 0.280 90 G HA3 0.370 4.319 3.960 -0.018 0.000 0.280 90 G C 0.487 175.098 174.900 -0.482 0.000 1.386 90 G CA -0.444 44.058 45.100 -0.997 0.000 1.047 90 G HN 0.142 nan 8.290 nan 0.000 0.527 91 E N 0.017 120.111 120.200 -0.177 0.000 2.208 91 E HA -0.017 4.322 4.350 -0.018 0.000 0.193 91 E C 1.823 178.417 176.600 -0.010 0.000 0.988 91 E CA 0.461 56.811 56.400 -0.085 0.000 0.828 91 E CB -0.642 29.027 29.700 -0.051 0.000 0.763 91 E HN 0.434 nan 8.360 nan 0.000 0.478 92 G N 2.231 111.125 108.800 0.157 0.000 2.265 92 G HA2 -0.135 3.815 3.960 -0.018 0.000 0.240 92 G HA3 -0.135 3.815 3.960 -0.018 0.000 0.240 92 G C -0.103 174.875 174.900 0.130 0.000 1.270 92 G CA -0.191 45.015 45.100 0.176 0.000 0.901 92 G HN -0.071 nan 8.290 nan 0.000 0.507 93 D N 1.341 121.755 120.400 0.023 0.000 2.600 93 D HA 0.185 4.814 4.640 -0.018 0.000 0.226 93 D C -0.271 176.099 176.300 0.116 0.000 1.119 93 D CA -0.116 53.913 54.000 0.049 0.000 1.051 93 D CB -0.155 40.657 40.800 0.021 0.000 1.106 93 D HN 0.146 nan 8.370 nan 0.000 0.491 94 L N 1.504 122.798 121.223 0.118 0.000 2.401 94 L HA 0.814 5.144 4.340 -0.018 0.000 0.266 94 L C -1.614 175.333 176.870 0.127 0.000 0.991 94 L CA -0.655 54.249 54.840 0.106 0.000 0.818 94 L CB 2.067 44.142 42.059 0.027 0.000 1.321 94 L HN 0.123 nan 8.230 nan 0.000 0.413 95 A N 4.782 127.678 122.820 0.126 0.000 2.549 95 A HA 0.793 5.102 4.320 -0.018 0.000 0.297 95 A C -1.451 176.221 177.584 0.147 0.000 1.061 95 A CA -0.476 51.645 52.037 0.139 0.000 0.690 95 A CB 1.145 20.183 19.000 0.064 0.000 1.287 95 A HN 0.637 nan 8.150 nan 0.000 0.402 96 I N 1.585 122.253 120.570 0.163 0.000 2.377 96 I HA 0.501 4.660 4.170 -0.018 0.000 0.293 96 I C -0.782 175.361 176.117 0.042 0.000 0.987 96 I CA -0.910 60.455 61.300 0.109 0.000 1.185 96 I CB 1.860 39.913 38.000 0.088 0.000 1.341 96 I HN 0.308 nan 8.210 nan 0.000 0.455 97 V N 6.333 126.264 119.914 0.029 0.000 2.444 97 V HA 0.358 4.467 4.120 -0.018 0.000 0.294 97 V C -0.108 175.920 176.094 -0.109 0.000 1.022 97 V CA -0.833 61.408 62.300 -0.098 0.000 0.850 97 V CB 1.744 33.484 31.823 -0.139 0.000 0.992 97 V HN 0.632 nan 8.190 nan 0.000 0.426 98 K N 3.595 123.877 120.400 -0.196 0.000 2.159 98 K HA 0.676 4.985 4.320 -0.018 0.000 0.266 98 K C -1.596 174.852 176.600 -0.254 0.000 0.975 98 K CA -0.429 55.808 56.287 -0.083 0.000 0.865 98 K CB 1.094 33.576 32.500 -0.030 0.000 1.087 98 K HN 0.459 nan 8.250 nan 0.000 0.446 99 F N 0.838 120.802 119.950 0.024 0.000 2.538 99 F HA 0.285 4.805 4.527 -0.011 0.000 0.325 99 F C 0.562 176.406 175.800 0.073 0.000 1.066 99 F CA -0.599 57.429 58.000 0.046 0.000 0.946 99 F CB 1.915 40.931 39.000 0.028 0.000 1.199 99 F HN 0.488 nan 8.300 nan 0.000 0.473 100 S N 2.108 117.956 115.700 0.248 0.000 2.632 100 S HA 0.599 5.058 4.470 -0.018 0.000 0.271 100 S C -2.706 171.994 174.600 0.166 0.000 1.260 100 S CA -1.397 56.896 58.200 0.154 0.000 1.010 100 S CB 0.997 64.243 63.200 0.077 0.000 0.965 100 S HN 0.345 nan 8.310 nan 0.000 0.534 101 P HA 0.138 nan 4.420 nan 0.000 0.271 101 P C -0.454 176.837 177.300 -0.015 0.000 1.233 101 P CA -0.365 62.676 63.100 -0.098 0.000 0.789 101 P CB 0.231 31.683 31.700 -0.413 0.000 0.951 102 N N -0.728 117.932 118.700 -0.067 0.000 2.431 102 N HA 0.089 4.818 4.740 -0.018 0.000 0.289 102 N C 1.426 176.844 175.510 -0.152 0.000 1.277 102 N CA 0.208 53.106 53.050 -0.254 0.000 0.972 102 N CB -1.347 36.798 38.487 -0.569 0.000 1.143 102 N HN 0.438 nan 8.380 nan 0.000 0.578 103 E N -1.315 118.793 120.200 -0.154 0.000 2.153 103 E HA -0.163 4.176 4.350 -0.018 0.000 0.194 103 E C 1.383 177.943 176.600 -0.066 0.000 0.988 103 E CA 1.251 57.596 56.400 -0.093 0.000 0.811 103 E CB -0.846 28.806 29.700 -0.081 0.000 0.746 103 E HN 0.574 nan 8.360 nan 0.000 0.466 104 Q N 0.173 119.931 119.800 -0.069 0.000 2.322 104 Q HA 0.057 4.386 4.340 -0.018 0.000 0.203 104 Q C -0.074 175.914 176.000 -0.021 0.000 0.923 104 Q CA 0.277 56.060 55.803 -0.033 0.000 0.949 104 Q CB 0.198 28.923 28.738 -0.021 0.000 1.039 104 Q HN 0.641 nan 8.270 nan 0.000 0.496 105 N N 0.542 119.217 118.700 -0.043 0.000 2.741 105 N HA -0.144 4.585 4.740 -0.018 0.000 0.250 105 N C -0.646 174.833 175.510 -0.051 0.000 1.115 105 N CA 0.853 53.874 53.050 -0.048 0.000 0.724 105 N CB -0.436 38.046 38.487 -0.008 0.000 1.090 105 N HN 0.195 nan 8.380 nan 0.000 0.558 106 K N 0.865 121.255 120.400 -0.017 0.000 2.098 106 K HA 0.365 4.674 4.320 -0.018 0.000 0.258 106 K C 0.349 176.992 176.600 0.071 0.000 0.973 106 K CA -0.309 56.023 56.287 0.075 0.000 0.898 106 K CB 1.208 33.799 32.500 0.152 0.000 1.057 106 K HN 0.168 nan 8.250 nan 0.000 0.447 107 H N 1.821 120.988 119.070 0.161 0.000 2.467 107 H HA 0.192 4.736 4.556 -0.019 0.000 0.331 107 H C 1.291 176.500 175.328 -0.198 0.000 1.120 107 H CA -0.325 55.758 56.048 0.058 0.000 1.270 107 H CB 2.065 31.832 29.762 0.009 0.000 1.466 107 H HN 0.566 nan 8.280 nan 0.000 0.504 108 I N 1.932 122.145 120.570 -0.595 0.000 2.335 108 I HA -0.168 3.991 4.170 -0.018 0.000 0.251 108 I C 1.873 177.712 176.117 -0.463 0.000 1.129 108 I CA 1.524 62.118 61.300 -1.177 0.000 1.402 108 I CB -0.083 37.093 38.000 -1.374 0.000 1.069 108 I HN 0.708 nan 8.210 nan 0.000 0.424 109 G N -0.484 108.186 108.800 -0.217 0.000 3.181 109 G HA2 0.006 3.956 3.960 -0.018 0.000 0.219 109 G HA3 0.006 3.956 3.960 -0.018 0.000 0.219 109 G C 1.107 175.977 174.900 -0.050 0.000 1.182 109 G CA -0.035 44.998 45.100 -0.112 0.000 0.791 109 G HN 0.461 nan 8.290 nan 0.000 0.537 110 E N -0.479 119.709 120.200 -0.019 0.000 2.332 110 E HA 0.008 4.347 4.350 -0.018 0.000 0.202 110 E C 2.497 179.117 176.600 0.034 0.000 0.877 110 E CA 0.424 56.841 56.400 0.028 0.000 0.979 110 E CB 0.325 30.080 29.700 0.092 0.000 0.969 110 E HN 0.303 nan 8.360 nan 0.000 0.495 111 V N -0.778 119.159 119.914 0.039 0.000 3.141 111 V HA 0.058 4.167 4.120 -0.018 0.000 0.265 111 V C 0.793 176.912 176.094 0.042 0.000 1.126 111 V CA 0.244 62.586 62.300 0.070 0.000 1.141 111 V CB -0.162 31.752 31.823 0.152 0.000 0.743 111 V HN -0.125 nan 8.190 nan 0.000 0.492 112 V N -0.061 119.854 119.914 0.002 0.000 2.971 112 V HA 0.374 4.484 4.120 -0.018 0.000 0.309 112 V C -0.358 175.731 176.094 -0.008 0.000 1.130 112 V CA -1.197 61.105 62.300 0.005 0.000 0.964 112 V CB 2.274 34.096 31.823 -0.001 0.000 1.029 112 V HN 0.339 nan 8.190 nan 0.000 0.427 113 K N 4.052 124.454 120.400 0.004 0.000 2.312 113 K HA 0.367 4.676 4.320 -0.018 0.000 0.287 113 K C -2.486 174.114 176.600 0.000 0.000 1.062 113 K CA -1.507 54.779 56.287 -0.000 0.000 0.934 113 K CB 1.157 33.660 32.500 0.004 0.000 1.027 113 K HN 0.331 nan 8.250 nan 0.000 0.478 114 P HA -0.094 nan 4.420 nan 0.000 0.266 114 P C -1.015 176.288 177.300 0.004 0.000 1.193 114 P CA 0.026 63.118 63.100 -0.013 0.000 0.770 114 P CB 0.656 32.338 31.700 -0.030 0.000 0.836 115 A N 2.737 125.571 122.820 0.024 0.000 2.425 115 A HA 0.322 4.631 4.320 -0.018 0.000 0.242 115 A C 0.240 177.815 177.584 -0.015 0.000 1.077 115 A CA 0.258 52.333 52.037 0.062 0.000 0.781 115 A CB -0.345 18.730 19.000 0.126 0.000 1.020 115 A HN 0.498 nan 8.150 nan 0.000 0.494 116 T N 4.023 118.577 114.554 0.000 0.000 2.771 116 T HA 0.422 4.761 4.350 -0.018 0.000 0.291 116 T C 0.137 174.754 174.700 -0.138 0.000 0.954 116 T CA -0.251 61.807 62.100 -0.071 0.000 1.045 116 T CB 0.330 69.180 68.868 -0.030 0.000 0.917 116 T HN 0.497 nan 8.240 nan 0.000 0.484 117 M N 2.561 121.958 119.600 -0.340 0.000 2.216 117 M HA 0.321 4.790 4.480 -0.018 0.000 0.356 117 M C 0.726 176.866 176.300 -0.266 0.000 1.205 117 M CA -0.475 54.519 55.300 -0.510 0.000 1.122 117 M CB 0.969 32.740 32.600 -1.382 0.000 1.571 117 M HN 0.548 nan 8.290 nan 0.000 0.464 118 S N 1.566 117.210 115.700 -0.093 0.000 2.601 118 S HA 0.228 4.687 4.470 -0.018 0.000 0.271 118 S C 0.998 175.704 174.600 0.176 0.000 1.305 118 S CA -0.438 57.789 58.200 0.045 0.000 1.022 118 S CB 0.496 63.724 63.200 0.047 0.000 0.940 118 S HN 0.643 nan 8.310 nan 0.000 0.525 119 N N 2.625 121.427 118.700 0.170 0.000 2.467 119 N HA 0.054 4.783 4.740 -0.018 0.000 0.184 119 N C 0.018 175.565 175.510 0.062 0.000 1.106 119 N CA 0.207 53.345 53.050 0.146 0.000 0.892 119 N CB -0.560 37.983 38.487 0.094 0.000 0.969 119 N HN 0.667 nan 8.380 nan 0.000 0.454 120 N N -0.492 118.249 118.700 0.069 0.000 2.708 120 N HA -0.225 4.504 4.740 -0.018 0.000 0.251 120 N C 0.751 176.338 175.510 0.128 0.000 1.123 120 N CA 0.741 53.849 53.050 0.096 0.000 0.739 120 N CB -1.137 37.319 38.487 -0.051 0.000 1.113 120 N HN 0.338 nan 8.380 nan 0.000 0.561 121 A N 0.244 123.117 122.820 0.087 0.000 1.930 121 A HA -0.122 4.188 4.320 -0.018 0.000 0.217 121 A C 1.704 179.337 177.584 0.081 0.000 1.175 121 A CA 1.546 53.628 52.037 0.075 0.000 0.627 121 A CB -0.043 18.987 19.000 0.050 0.000 0.815 121 A HN 0.538 nan 8.150 nan 0.000 0.443 122 E N -0.451 119.799 120.200 0.083 0.000 2.501 122 E HA 0.090 4.429 4.350 -0.018 0.000 0.201 122 E C -0.459 176.190 176.600 0.083 0.000 1.016 122 E CA -0.210 56.232 56.400 0.069 0.000 0.920 122 E CB 0.305 30.036 29.700 0.051 0.000 1.023 122 E HN 0.351 nan 8.360 nan 0.000 0.474 123 T N 2.768 117.403 114.554 0.134 0.000 2.888 123 T HA 0.093 4.432 4.350 -0.018 0.000 0.301 123 T C -0.018 174.722 174.700 0.067 0.000 1.001 123 T CA 0.213 62.399 62.100 0.144 0.000 1.147 123 T CB 0.438 69.488 68.868 0.303 0.000 0.931 123 T HN 0.165 nan 8.240 nan 0.000 0.541 124 Q N 0.659 120.472 119.800 0.021 0.000 2.534 124 Q HA 0.617 4.946 4.340 -0.018 0.000 0.290 124 Q C -1.240 174.742 176.000 -0.030 0.000 0.991 124 Q CA -1.249 54.540 55.803 -0.023 0.000 0.783 124 Q CB 0.954 29.689 28.738 -0.005 0.000 1.470 124 Q HN 0.302 nan 8.270 nan 0.000 0.406 125 V N 2.603 122.486 119.914 -0.051 0.000 2.901 125 V HA -0.081 4.028 4.120 -0.018 0.000 0.307 125 V C 0.562 176.656 176.094 0.000 0.000 1.084 125 V CA 0.982 63.264 62.300 -0.030 0.000 1.184 125 V CB -0.127 31.672 31.823 -0.041 0.000 0.941 125 V HN 0.971 nan 8.190 nan 0.000 0.493 126 N N 1.052 119.764 118.700 0.020 0.000 2.984 126 N HA -0.163 4.566 4.740 -0.018 0.000 0.227 126 N C 0.303 175.830 175.510 0.029 0.000 0.903 126 N CA 1.053 54.119 53.050 0.027 0.000 0.995 126 N CB -0.707 37.791 38.487 0.018 0.000 1.065 126 N HN 0.873 nan 8.380 nan 0.000 0.585 127 Q N 0.683 120.502 119.800 0.031 0.000 2.299 127 Q HA 0.260 4.589 4.340 -0.018 0.000 0.246 127 Q C 0.003 176.025 176.000 0.038 0.000 0.935 127 Q CA -0.329 55.493 55.803 0.033 0.000 0.887 127 Q CB 0.639 29.399 28.738 0.037 0.000 1.223 127 Q HN 0.123 nan 8.270 nan 0.000 0.439 128 N N 2.634 121.351 118.700 0.029 0.000 2.470 128 N HA 0.289 5.018 4.740 -0.018 0.000 0.268 128 N C -0.404 175.119 175.510 0.023 0.000 1.136 128 N CA 0.185 53.250 53.050 0.024 0.000 0.961 128 N CB 0.503 38.999 38.487 0.015 0.000 1.067 128 N HN 0.473 nan 8.380 nan 0.000 0.468 129 I N -2.170 118.410 120.570 0.016 0.000 3.264 129 I HA 0.699 4.858 4.170 -0.018 0.000 0.315 129 I C -0.199 175.915 176.117 -0.005 0.000 1.154 129 I CA -0.987 60.320 61.300 0.013 0.000 0.962 129 I CB 2.332 40.333 38.000 0.002 0.000 1.265 129 I HN 0.314 nan 8.210 nan 0.000 0.463 130 T N -0.382 114.190 114.554 0.028 0.000 2.903 130 T HA 0.761 5.100 4.350 -0.018 0.000 0.299 130 T C -0.990 173.731 174.700 0.035 0.000 1.093 130 T CA -0.761 61.367 62.100 0.045 0.000 1.002 130 T CB 1.838 70.787 68.868 0.135 0.000 1.127 130 T HN 0.519 nan 8.240 nan 0.000 0.488 131 V N 2.363 122.260 119.914 -0.028 0.000 2.407 131 V HA 0.577 4.687 4.120 -0.018 0.000 0.291 131 V C -0.271 175.857 176.094 0.057 0.000 1.018 131 V CA -0.551 61.713 62.300 -0.059 0.000 0.842 131 V CB 1.614 33.267 31.823 -0.283 0.000 0.996 131 V HN 1.168 nan 8.190 nan 0.000 0.426 132 T N 3.833 118.495 114.554 0.180 0.000 2.792 132 T HA 0.851 5.190 4.350 -0.018 0.000 0.280 132 T C 0.378 175.178 174.700 0.167 0.000 0.990 132 T CA 0.007 62.232 62.100 0.209 0.000 0.960 132 T CB 1.757 70.844 68.868 0.366 0.000 0.939 132 T HN 1.050 nan 8.240 nan 0.000 0.439 133 G N 1.411 110.255 108.800 0.074 0.000 2.529 133 G HA2 0.438 4.387 3.960 -0.018 0.000 0.238 133 G HA3 0.438 4.387 3.960 -0.018 0.000 0.238 133 G C -2.155 172.693 174.900 -0.086 0.000 1.207 133 G CA -0.658 44.502 45.100 0.100 0.000 0.928 133 G HN 0.494 nan 8.290 nan 0.000 0.495 134 Y N 2.472 122.905 120.300 0.221 0.000 2.842 134 Y HA 0.428 4.962 4.550 -0.027 0.000 0.334 134 Y C -2.025 173.971 175.900 0.159 0.000 1.019 134 Y CA -2.104 56.135 58.100 0.232 0.000 1.258 134 Y CB 1.565 40.217 38.460 0.320 0.000 1.106 134 Y HN 0.174 nan 8.280 nan 0.000 0.545 135 P HA 0.039 nan 4.420 nan 0.000 0.271 135 P C 0.845 178.154 177.300 0.014 0.000 1.216 135 P CA 0.306 63.419 63.100 0.020 0.000 0.771 135 P CB 1.574 33.186 31.700 -0.147 0.000 0.864 136 G N 2.406 111.215 108.800 0.015 0.000 2.920 136 G HA2 -0.130 3.820 3.960 -0.018 0.000 0.208 136 G HA3 -0.130 3.820 3.960 -0.018 0.000 0.208 136 G C 0.784 175.660 174.900 -0.040 0.000 1.159 136 G CA 0.067 45.173 45.100 0.011 0.000 0.784 136 G HN 0.581 nan 8.290 nan 0.000 0.535 137 D N -0.330 120.011 120.400 -0.099 0.000 2.339 137 D HA 0.070 4.699 4.640 -0.018 0.000 0.217 137 D C 0.633 176.821 176.300 -0.188 0.000 1.050 137 D CA 0.176 54.099 54.000 -0.128 0.000 0.856 137 D CB 0.400 41.113 40.800 -0.144 0.000 0.922 137 D HN -0.010 nan 8.370 nan 0.000 0.518 138 K N 0.840 121.111 120.400 -0.214 0.000 2.280 138 K HA 0.496 4.805 4.320 -0.018 0.000 0.234 138 K C -2.514 174.074 176.600 -0.020 0.000 1.028 138 K CA -2.158 53.992 56.287 -0.228 0.000 0.882 138 K CB 0.191 32.367 32.500 -0.540 0.000 1.194 138 K HN -0.103 nan 8.250 nan 0.000 0.458 139 P HA -0.002 nan 4.420 nan 0.000 0.266 139 P C -0.420 176.925 177.300 0.075 0.000 1.193 139 P CA -0.240 62.906 63.100 0.078 0.000 0.770 139 P CB 0.310 32.073 31.700 0.106 0.000 0.836 140 V N 2.443 122.375 119.914 0.030 0.000 2.681 140 V HA 0.020 4.129 4.120 -0.018 0.000 0.306 140 V C 1.304 177.349 176.094 -0.081 0.000 1.077 140 V CA 1.477 63.774 62.300 -0.005 0.000 1.224 140 V CB -1.004 30.815 31.823 -0.007 0.000 0.879 140 V HN 0.955 nan 8.190 nan 0.000 0.494 141 A N 3.191 125.854 122.820 -0.263 0.000 2.832 141 A HA -0.173 4.136 4.320 -0.018 0.000 0.280 141 A C 0.677 178.308 177.584 0.078 0.000 1.464 141 A CA 1.132 52.840 52.037 -0.549 0.000 0.804 141 A CB -2.348 16.272 19.000 -0.634 0.000 1.020 141 A HN 1.552 nan 8.150 nan 0.000 0.563 142 T N -2.292 112.406 114.554 0.240 0.000 2.867 142 T HA 0.665 5.004 4.350 -0.018 0.000 0.282 142 T C 0.011 174.748 174.700 0.061 0.000 1.000 142 T CA -0.263 61.957 62.100 0.200 0.000 1.042 142 T CB 1.672 70.710 68.868 0.284 0.000 0.973 142 T HN 0.806 nan 8.240 nan 0.000 0.465 143 M N 3.210 122.610 119.600 -0.333 0.000 2.209 143 M HA 0.517 4.986 4.480 -0.018 0.000 0.355 143 M C -2.030 173.997 176.300 -0.454 0.000 1.171 143 M CA -0.630 54.278 55.300 -0.653 0.000 1.069 143 M CB 0.667 32.880 32.600 -0.645 0.000 1.622 143 M HN 0.778 nan 8.290 nan 0.000 0.459 144 W N 3.110 124.224 121.300 -0.310 0.000 2.883 144 W HA 0.406 5.068 4.660 0.003 0.000 0.335 144 W C -0.748 175.714 176.519 -0.095 0.000 1.083 144 W CA -0.493 56.754 57.345 -0.162 0.000 1.233 144 W CB 1.172 30.566 29.460 -0.109 0.000 1.412 144 W HN 0.510 nan 8.180 nan 0.000 0.490 145 E N 1.757 122.052 120.200 0.159 0.000 2.156 145 E HA 0.450 4.789 4.350 -0.018 0.000 0.279 145 E C -0.789 175.923 176.600 0.187 0.000 0.965 145 E CA -0.262 56.233 56.400 0.158 0.000 0.789 145 E CB 1.340 31.119 29.700 0.130 0.000 1.098 145 E HN 0.234 nan 8.360 nan 0.000 0.397 146 S N 4.065 119.837 115.700 0.120 0.000 2.437 146 S HA 0.381 4.840 4.470 -0.018 0.000 0.305 146 S C -0.912 173.713 174.600 0.042 0.000 1.109 146 S CA -0.787 57.462 58.200 0.081 0.000 1.099 146 S CB 0.525 63.728 63.200 0.006 0.000 1.004 146 S HN 0.435 nan 8.310 nan 0.000 0.475 147 K N 2.573 123.013 120.400 0.067 0.000 2.138 147 K HA 0.806 5.115 4.320 -0.018 0.000 0.263 147 K C 0.383 176.999 176.600 0.027 0.000 0.965 147 K CA -0.545 55.766 56.287 0.039 0.000 0.868 147 K CB 1.759 34.293 32.500 0.057 0.000 1.083 147 K HN 0.745 nan 8.250 nan 0.000 0.443 148 G N 1.185 109.992 108.800 0.011 0.000 2.427 148 G HA2 0.312 4.261 3.960 -0.018 0.000 0.306 148 G HA3 0.312 4.261 3.960 -0.018 0.000 0.306 148 G C -1.645 173.277 174.900 0.037 0.000 1.280 148 G CA -0.803 44.316 45.100 0.031 0.000 0.837 148 G HN 0.378 nan 8.290 nan 0.000 0.482 149 K N -0.412 120.031 120.400 0.073 0.000 2.385 149 K HA 0.593 4.902 4.320 -0.018 0.000 0.248 149 K C -0.507 176.176 176.600 0.138 0.000 0.955 149 K CA -0.799 55.536 56.287 0.081 0.000 0.816 149 K CB 2.789 35.329 32.500 0.066 0.000 1.250 149 K HN 0.372 nan 8.250 nan 0.000 0.434 150 I N 1.925 122.571 120.570 0.126 0.000 2.556 150 I HA -0.044 4.116 4.170 -0.018 0.000 0.284 150 I C 1.245 177.424 176.117 0.103 0.000 1.114 150 I CA 0.449 61.841 61.300 0.153 0.000 1.418 150 I CB 0.828 38.880 38.000 0.088 0.000 1.394 150 I HN 0.830 nan 8.210 nan 0.000 0.552 151 T N 2.181 116.801 114.554 0.110 0.000 3.003 151 T HA 0.173 4.512 4.350 -0.018 0.000 0.261 151 T C -0.251 174.511 174.700 0.104 0.000 1.003 151 T CA -0.240 61.909 62.100 0.082 0.000 0.917 151 T CB 0.027 68.941 68.868 0.078 0.000 1.084 151 T HN 0.522 nan 8.240 nan 0.000 0.522 152 Y N 0.272 120.508 120.300 -0.106 0.000 2.424 152 Y HA 0.575 5.114 4.550 -0.019 0.000 0.323 152 Y C -2.581 173.209 175.900 -0.184 0.000 1.174 152 Y CA -1.414 56.595 58.100 -0.152 0.000 1.060 152 Y CB 1.312 39.642 38.460 -0.216 0.000 1.314 152 Y HN 0.111 nan 8.280 nan 0.000 0.439 153 L N 6.599 127.459 121.223 -0.605 0.000 2.482 153 L HA 0.545 4.874 4.340 -0.018 0.000 0.269 153 L C -1.422 175.047 176.870 -0.668 0.000 0.967 153 L CA -0.647 53.839 54.840 -0.590 0.000 0.851 153 L CB 2.148 43.900 42.059 -0.511 0.000 1.242 153 L HN 0.645 nan 8.230 nan 0.000 0.404 154 K N 2.785 122.868 120.400 -0.528 0.000 2.656 154 K HA 0.621 4.930 4.320 -0.018 0.000 0.253 154 K C 0.307 176.876 176.600 -0.051 0.000 1.002 154 K CA 0.338 56.433 56.287 -0.321 0.000 0.880 154 K CB 1.612 33.855 32.500 -0.428 0.000 1.232 154 K HN 0.643 nan 8.250 nan 0.000 0.456 155 G N 3.709 112.523 108.800 0.023 0.000 2.596 155 G HA2 -0.413 3.536 3.960 -0.018 0.000 0.304 155 G HA3 -0.413 3.536 3.960 -0.018 0.000 0.304 155 G C 0.287 175.330 174.900 0.238 0.000 1.189 155 G CA 0.655 45.824 45.100 0.116 0.000 0.986 155 G HN 0.797 nan 8.290 nan 0.000 0.548 156 E N 0.920 121.248 120.200 0.214 0.000 2.394 156 E HA 0.603 4.942 4.350 -0.018 0.000 0.191 156 E C 0.572 177.352 176.600 0.301 0.000 1.044 156 E CA 0.377 56.931 56.400 0.256 0.000 0.939 156 E CB 0.385 30.186 29.700 0.169 0.000 1.089 156 E HN 1.169 nan 8.360 nan 0.000 0.456 157 A N 2.039 125.030 122.820 0.284 0.000 2.365 157 A HA 0.731 5.040 4.320 -0.018 0.000 0.318 157 A C -0.455 177.271 177.584 0.237 0.000 1.091 157 A CA -1.033 51.184 52.037 0.300 0.000 0.763 157 A CB 1.104 20.285 19.000 0.301 0.000 1.248 157 A HN 0.401 nan 8.150 nan 0.000 0.442 158 M N 1.043 120.789 119.600 0.243 0.000 2.531 158 M HA 0.717 5.186 4.480 -0.018 0.000 0.286 158 M C -1.588 174.722 176.300 0.016 0.000 1.232 158 M CA -0.457 54.913 55.300 0.117 0.000 0.877 158 M CB 2.019 34.655 32.600 0.059 0.000 1.726 158 M HN 0.627 nan 8.290 nan 0.000 0.463 159 Q N 1.773 121.548 119.800 -0.041 0.000 2.451 159 Q HA 0.754 5.083 4.340 -0.018 0.000 0.281 159 Q C -1.947 173.945 176.000 -0.179 0.000 1.099 159 Q CA -0.852 54.756 55.803 -0.324 0.000 0.806 159 Q CB 3.049 31.514 28.738 -0.454 0.000 1.419 159 Q HN 0.813 nan 8.270 nan 0.000 0.427 160 Y N -1.925 118.435 120.300 0.100 0.000 2.655 160 Y HA 0.408 4.948 4.550 -0.016 0.000 0.336 160 Y C -0.186 175.771 175.900 0.094 0.000 1.154 160 Y CA -1.278 56.872 58.100 0.083 0.000 1.055 160 Y CB 0.733 39.237 38.460 0.074 0.000 1.295 160 Y HN 0.608 nan 8.280 nan 0.000 0.465 161 D N 0.598 121.175 120.400 0.294 0.000 2.342 161 D HA 0.122 4.751 4.640 -0.018 0.000 0.221 161 D C -0.129 176.269 176.300 0.163 0.000 1.101 161 D CA -0.030 54.086 54.000 0.192 0.000 0.837 161 D CB -0.305 40.571 40.800 0.127 0.000 0.938 161 D HN 0.519 nan 8.370 nan 0.000 0.508 162 L N -1.972 119.369 121.223 0.196 0.000 2.399 162 L HA 0.645 4.974 4.340 -0.018 0.000 0.265 162 L C 0.118 177.044 176.870 0.094 0.000 1.089 162 L CA -0.854 54.044 54.840 0.096 0.000 0.802 162 L CB 1.155 43.214 42.059 0.001 0.000 1.180 162 L HN -0.304 nan 8.230 nan 0.000 0.454 163 S N 0.024 115.746 115.700 0.037 0.000 2.586 163 S HA 0.765 5.224 4.470 -0.018 0.000 0.274 163 S C 0.069 174.653 174.600 -0.025 0.000 1.281 163 S CA -0.176 58.032 58.200 0.013 0.000 1.035 163 S CB 1.011 64.205 63.200 -0.009 0.000 0.962 163 S HN 1.015 nan 8.310 nan 0.000 0.512 164 T N -1.113 113.426 114.554 -0.025 0.000 2.816 164 T HA 0.818 5.158 4.350 -0.018 0.000 0.299 164 T C -0.688 174.005 174.700 -0.013 0.000 1.230 164 T CA -0.903 61.163 62.100 -0.056 0.000 1.007 164 T CB 1.583 70.367 68.868 -0.141 0.000 1.289 164 T HN 0.652 nan 8.240 nan 0.000 0.508 165 T N -2.212 112.341 114.554 -0.003 0.000 2.864 165 T HA 0.730 5.069 4.350 -0.018 0.000 0.299 165 T C 0.601 175.333 174.700 0.053 0.000 1.166 165 T CA -0.424 61.681 62.100 0.008 0.000 1.007 165 T CB 1.102 69.944 68.868 -0.044 0.000 1.219 165 T HN 1.342 nan 8.240 nan 0.000 0.506 166 G N -0.864 107.963 108.800 0.045 0.000 2.138 166 G HA2 0.382 4.331 3.960 -0.018 0.000 0.244 166 G HA3 0.382 4.331 3.960 -0.018 0.000 0.244 166 G C 1.151 176.076 174.900 0.041 0.000 1.166 166 G CA 0.263 45.393 45.100 0.050 0.000 0.902 166 G HN 2.045 nan 8.290 nan 0.000 0.460 167 G N 2.259 111.099 108.800 0.067 0.000 2.481 167 G HA2 -0.261 3.688 3.960 -0.018 0.000 0.200 167 G HA3 -0.261 3.688 3.960 -0.018 0.000 0.200 167 G C 1.187 176.207 174.900 0.199 0.000 1.012 167 G CA 0.435 45.593 45.100 0.097 0.000 0.676 167 G HN 0.618 nan 8.290 nan 0.000 0.488 168 N N 1.340 120.163 118.700 0.204 0.000 2.550 168 N HA 0.068 4.797 4.740 -0.018 0.000 0.186 168 N C 0.753 176.491 175.510 0.381 0.000 1.110 168 N CA 0.832 54.024 53.050 0.236 0.000 0.912 168 N CB -0.059 38.486 38.487 0.097 0.000 0.968 168 N HN 0.413 nan 8.380 nan 0.000 0.448 169 S N -0.194 115.734 115.700 0.381 0.000 2.673 169 S HA 0.175 4.635 4.470 -0.018 0.000 0.308 169 S C 1.390 176.167 174.600 0.295 0.000 1.246 169 S CA 0.729 59.165 58.200 0.394 0.000 1.077 169 S CB 0.227 63.679 63.200 0.421 0.000 0.814 169 S HN 0.580 nan 8.310 nan 0.000 0.503 170 G N 3.036 112.009 108.800 0.289 0.000 2.176 170 G HA2 -0.263 3.686 3.960 -0.018 0.000 0.253 170 G HA3 -0.263 3.686 3.960 -0.018 0.000 0.253 170 G C 0.179 175.213 174.900 0.223 0.000 0.979 170 G CA 0.023 45.252 45.100 0.216 0.000 0.641 170 G HN 0.733 nan 8.290 nan 0.000 0.530 171 S N 3.070 118.934 115.700 0.272 0.000 2.549 171 S HA 0.446 4.905 4.470 -0.018 0.000 0.286 171 S C -1.562 173.110 174.600 0.119 0.000 1.314 171 S CA -0.241 58.079 58.200 0.200 0.000 1.062 171 S CB 1.354 64.644 63.200 0.151 0.000 0.865 171 S HN 0.439 nan 8.310 nan 0.000 0.498 172 P HA 0.165 nan 4.420 nan 0.000 0.275 172 P C -0.967 176.162 177.300 -0.284 0.000 1.228 172 P CA -0.337 62.625 63.100 -0.230 0.000 0.786 172 P CB 0.494 31.886 31.700 -0.514 0.000 0.927 173 V N 4.252 124.010 119.914 -0.259 0.000 2.370 173 V HA 0.324 4.433 4.120 -0.018 0.000 0.279 173 V C 0.131 176.075 176.094 -0.249 0.000 1.029 173 V CA -0.220 61.986 62.300 -0.155 0.000 0.870 173 V CB -0.013 31.825 31.823 0.025 0.000 0.984 173 V HN 0.373 nan 8.190 nan 0.000 0.451 174 F N 3.845 123.801 119.950 0.011 0.000 2.450 174 F HA 0.465 4.984 4.527 -0.014 0.000 0.332 174 F C 0.955 176.734 175.800 -0.034 0.000 1.093 174 F CA -0.551 57.439 58.000 -0.017 0.000 1.003 174 F CB 1.483 40.456 39.000 -0.044 0.000 1.151 174 F HN 0.614 nan 8.300 nan 0.000 0.474 175 N N 0.894 119.694 118.700 0.168 0.000 2.476 175 N HA 0.187 4.916 4.740 -0.018 0.000 0.287 175 N C 0.378 175.900 175.510 0.020 0.000 1.262 175 N CA -0.689 52.411 53.050 0.084 0.000 0.980 175 N CB 0.836 39.370 38.487 0.077 0.000 1.163 175 N HN 0.666 nan 8.380 nan 0.000 0.592 176 E N -0.197 119.999 120.200 -0.007 0.000 2.160 176 E HA -0.144 4.195 4.350 -0.018 0.000 0.195 176 E C 0.917 177.457 176.600 -0.099 0.000 0.991 176 E CA 1.186 57.554 56.400 -0.054 0.000 0.810 176 E CB 0.070 29.751 29.700 -0.032 0.000 0.742 176 E HN 0.477 nan 8.360 nan 0.000 0.466 177 K N 0.414 120.773 120.400 -0.068 0.000 2.525 177 K HA 0.009 4.318 4.320 -0.018 0.000 0.192 177 K C 0.023 176.537 176.600 -0.143 0.000 1.029 177 K CA 0.094 56.330 56.287 -0.086 0.000 1.029 177 K CB 0.165 32.643 32.500 -0.036 0.000 0.814 177 K HN 0.063 nan 8.250 nan 0.000 0.503 178 N N 1.845 120.421 118.700 -0.207 0.000 2.776 178 N HA -0.152 4.577 4.740 -0.018 0.000 0.249 178 N C -1.127 174.402 175.510 0.033 0.000 1.111 178 N CA 1.073 53.901 53.050 -0.369 0.000 0.711 178 N CB -1.293 36.763 38.487 -0.720 0.000 1.065 178 N HN 0.499 nan 8.380 nan 0.000 0.556 179 E N -0.355 119.929 120.200 0.139 0.000 2.214 179 E HA 0.488 4.827 4.350 -0.018 0.000 0.274 179 E C 0.071 176.766 176.600 0.159 0.000 0.977 179 E CA -0.919 55.568 56.400 0.145 0.000 0.827 179 E CB 1.792 31.519 29.700 0.046 0.000 1.130 179 E HN -0.094 nan 8.360 nan 0.000 0.394 180 V N 3.937 123.850 119.914 -0.001 0.000 2.439 180 V HA 0.016 4.125 4.120 -0.018 0.000 0.271 180 V C 1.059 177.094 176.094 -0.099 0.000 1.040 180 V CA 0.348 62.529 62.300 -0.199 0.000 1.002 180 V CB -0.124 31.538 31.823 -0.269 0.000 1.000 180 V HN 0.660 nan 8.190 nan 0.000 0.477 181 I N 1.877 122.423 120.570 -0.039 0.000 4.070 181 I HA 0.676 4.835 4.170 -0.018 0.000 0.328 181 I C 0.789 176.957 176.117 0.085 0.000 1.298 181 I CA 0.310 61.641 61.300 0.052 0.000 1.173 181 I CB 0.563 38.674 38.000 0.185 0.000 1.051 181 I HN 0.616 nan 8.210 nan 0.000 0.409 182 G N 1.422 110.262 108.800 0.068 0.000 2.559 182 G HA2 0.541 4.490 3.960 -0.018 0.000 0.291 182 G HA3 0.541 4.490 3.960 -0.018 0.000 0.291 182 G C -1.766 173.194 174.900 0.099 0.000 1.424 182 G CA -0.476 44.710 45.100 0.144 0.000 0.786 182 G HN -0.019 nan 8.290 nan 0.000 0.485 183 I N 1.459 122.128 120.570 0.165 0.000 2.411 183 I HA 0.247 4.407 4.170 -0.018 0.000 0.284 183 I C 0.072 176.358 176.117 0.281 0.000 1.012 183 I CA -0.827 60.577 61.300 0.173 0.000 1.119 183 I CB 0.993 39.076 38.000 0.138 0.000 1.261 183 I HN 0.744 nan 8.210 nan 0.000 0.448 184 H N 7.214 126.400 119.070 0.193 0.000 3.001 184 H HA -0.000 4.546 4.556 -0.017 0.000 0.334 184 H C 0.539 176.016 175.328 0.248 0.000 1.034 184 H CA 0.605 56.771 56.048 0.198 0.000 1.420 184 H CB 0.697 30.565 29.762 0.176 0.000 1.405 184 H HN 0.641 nan 8.280 nan 0.000 0.593 185 W N 2.987 124.063 121.300 -0.373 0.000 2.904 185 W HA 0.462 5.112 4.660 -0.017 0.000 0.265 185 W C -0.115 176.243 176.519 -0.270 0.000 1.138 185 W CA 0.212 57.469 57.345 -0.147 0.000 1.455 185 W CB 0.206 29.685 29.460 0.031 0.000 0.924 185 W HN 0.849 nan 8.180 nan 0.000 0.619 186 G N 0.897 108.994 108.800 -1.171 0.000 2.439 186 G HA2 0.366 4.315 3.960 -0.018 0.000 0.186 186 G HA3 0.366 4.315 3.960 -0.018 0.000 0.186 186 G C -0.765 173.561 174.900 -0.957 0.000 1.260 186 G CA 0.050 44.792 45.100 -0.596 0.000 1.020 186 G HN 0.621 nan 8.290 nan 0.000 0.470 187 G N -2.249 106.246 108.800 -0.508 0.000 2.490 187 G HA2 0.645 4.595 3.960 -0.018 0.000 0.308 187 G HA3 0.645 4.595 3.960 -0.018 0.000 0.308 187 G C -2.008 172.678 174.900 -0.357 0.000 1.286 187 G CA 0.428 45.190 45.100 -0.562 0.000 0.825 187 G HN 1.525 nan 8.290 nan 0.000 0.479 188 V N 1.529 121.069 119.914 -0.624 0.000 2.483 188 V HA 0.464 4.573 4.120 -0.018 0.000 0.297 188 V C -2.278 173.632 176.094 -0.307 0.000 1.027 188 V CA -1.443 60.596 62.300 -0.436 0.000 0.855 188 V CB 2.011 33.488 31.823 -0.576 0.000 0.995 188 V HN 0.562 nan 8.190 nan 0.000 0.424 189 P HA 0.006 nan 4.420 nan 0.000 0.261 189 P C 0.523 177.771 177.300 -0.087 0.000 1.165 189 P CA 0.760 63.800 63.100 -0.101 0.000 0.759 189 P CB 0.108 31.770 31.700 -0.063 0.000 0.772 190 N N 0.873 119.536 118.700 -0.062 0.000 2.815 190 N HA -0.211 4.518 4.740 -0.018 0.000 0.247 190 N C 0.530 176.031 175.510 -0.016 0.000 1.030 190 N CA 1.494 54.526 53.050 -0.030 0.000 0.881 190 N CB -0.953 37.523 38.487 -0.017 0.000 1.134 190 N HN 0.624 nan 8.380 nan 0.000 0.582 191 E N -1.085 119.083 120.200 -0.053 0.000 2.870 191 E HA 0.302 4.641 4.350 -0.018 0.000 0.185 191 E C 0.177 176.860 176.600 0.138 0.000 1.084 191 E CA 0.566 56.987 56.400 0.035 0.000 1.246 191 E CB 0.581 30.295 29.700 0.022 0.000 1.382 191 E HN 0.266 nan 8.360 nan 0.000 0.492 192 F N -1.081 118.839 119.950 -0.051 0.000 2.858 192 F HA 0.547 5.063 4.527 -0.019 0.000 0.319 192 F C -1.651 174.070 175.800 -0.133 0.000 1.166 192 F CA -1.357 56.594 58.000 -0.082 0.000 0.899 192 F CB 0.921 39.843 39.000 -0.130 0.000 1.332 192 F HN -0.292 nan 8.300 nan 0.000 0.461 193 N N -0.304 118.418 118.700 0.036 0.000 2.292 193 N HA 0.761 5.490 4.740 -0.018 0.000 0.303 193 N C -0.824 174.402 175.510 -0.472 0.000 1.140 193 N CA -0.356 52.587 53.050 -0.178 0.000 0.788 193 N CB 2.238 40.818 38.487 0.154 0.000 1.361 193 N HN 1.130 nan 8.380 nan 0.000 0.489 194 G N -0.887 107.394 108.800 -0.865 0.000 2.725 194 G HA2 0.824 4.774 3.960 -0.018 0.000 0.288 194 G HA3 0.824 4.774 3.960 -0.018 0.000 0.288 194 G C -1.700 172.637 174.900 -0.939 0.000 1.399 194 G CA -0.509 44.065 45.100 -0.877 0.000 0.859 194 G HN 0.658 nan 8.290 nan 0.000 0.479 195 A N -1.012 121.693 122.820 -0.192 0.000 2.602 195 A HA 0.734 5.043 4.320 -0.018 0.000 0.290 195 A C -1.039 176.831 177.584 0.476 0.000 1.114 195 A CA -0.506 51.661 52.037 0.215 0.000 0.683 195 A CB 1.326 20.553 19.000 0.378 0.000 1.281 195 A HN 1.324 nan 8.150 nan 0.000 0.416 196 V N 1.280 121.467 119.914 0.456 0.000 2.470 196 V HA 0.215 4.324 4.120 -0.018 0.000 0.276 196 V C -0.120 176.157 176.094 0.305 0.000 1.040 196 V CA 0.322 62.816 62.300 0.322 0.000 1.008 196 V CB 0.106 32.043 31.823 0.190 0.000 0.990 196 V HN 0.665 nan 8.190 nan 0.000 0.477 197 F N 5.995 126.028 119.950 0.138 0.000 2.424 197 F HA 0.470 4.985 4.527 -0.019 0.000 0.356 197 F C 0.633 176.475 175.800 0.069 0.000 1.110 197 F CA -0.656 57.410 58.000 0.110 0.000 1.161 197 F CB 0.689 39.751 39.000 0.103 0.000 1.115 197 F HN 0.392 nan 8.300 nan 0.000 0.507 198 I N 7.836 128.157 120.570 -0.415 0.000 2.270 198 I HA 0.014 4.173 4.170 -0.018 0.000 0.300 198 I C 0.353 176.138 176.117 -0.554 0.000 1.186 198 I CA 0.070 61.163 61.300 -0.345 0.000 1.431 198 I CB -0.956 36.965 38.000 -0.131 0.000 1.485 198 I HN 0.664 nan 8.210 nan 0.000 0.650 199 N N 2.995 121.427 118.700 -0.447 0.000 2.443 199 N HA 0.107 4.837 4.740 -0.018 0.000 0.294 199 N C 1.005 176.428 175.510 -0.144 0.000 1.289 199 N CA -0.798 52.071 53.050 -0.302 0.000 0.966 199 N CB 0.647 39.098 38.487 -0.059 0.000 1.122 199 N HN 0.379 nan 8.380 nan 0.000 0.569 200 E N -0.012 120.142 120.200 -0.077 0.000 2.058 200 E HA -0.269 4.070 4.350 -0.018 0.000 0.194 200 E C 1.391 177.966 176.600 -0.041 0.000 0.997 200 E CA 1.585 57.944 56.400 -0.068 0.000 0.801 200 E CB -0.062 29.617 29.700 -0.035 0.000 0.746 200 E HN 0.480 nan 8.360 nan 0.000 0.450 201 N N 0.024 118.727 118.700 0.006 0.000 2.043 201 N HA -0.161 4.569 4.740 -0.018 0.000 0.193 201 N C 1.960 177.520 175.510 0.084 0.000 1.037 201 N CA 1.655 54.744 53.050 0.065 0.000 0.851 201 N CB -0.392 38.161 38.487 0.109 0.000 1.027 201 N HN 0.098 nan 8.380 nan 0.000 0.422 202 V N 1.622 121.531 119.914 -0.007 0.000 2.343 202 V HA -0.180 3.929 4.120 -0.018 0.000 0.247 202 V C 2.570 178.691 176.094 0.045 0.000 1.051 202 V CA 1.450 63.694 62.300 -0.093 0.000 1.036 202 V CB -0.522 31.160 31.823 -0.235 0.000 0.654 202 V HN 0.303 nan 8.190 nan 0.000 0.451 203 R N 0.597 121.078 120.500 -0.032 0.000 2.083 203 R HA -0.200 4.129 4.340 -0.018 0.000 0.237 203 R C 2.244 178.451 176.300 -0.156 0.000 1.137 203 R CA 2.115 58.125 56.100 -0.149 0.000 0.951 203 R CB -0.328 29.730 30.300 -0.403 0.000 0.851 203 R HN 0.509 nan 8.270 nan 0.000 0.434 204 N N 0.201 118.850 118.700 -0.084 0.000 2.149 204 N HA -0.206 4.523 4.740 -0.018 0.000 0.188 204 N C 1.500 177.041 175.510 0.052 0.000 1.019 204 N CA 1.466 54.493 53.050 -0.038 0.000 0.857 204 N CB -0.473 38.016 38.487 0.003 0.000 0.997 204 N HN 0.271 nan 8.380 nan 0.000 0.426 205 F N 1.592 121.549 119.950 0.011 0.000 2.102 205 F HA -0.071 4.444 4.527 -0.019 0.000 0.298 205 F C 2.040 177.873 175.800 0.054 0.000 1.105 205 F CA 1.077 59.120 58.000 0.072 0.000 1.239 205 F CB -0.270 38.837 39.000 0.178 0.000 0.991 205 F HN -0.074 nan 8.300 nan 0.000 0.474 206 L N 0.447 121.639 121.223 -0.052 0.000 2.017 206 L HA -0.234 4.096 4.340 -0.018 0.000 0.208 206 L C 2.490 179.303 176.870 -0.096 0.000 1.073 206 L CA 1.691 56.465 54.840 -0.111 0.000 0.745 206 L CB -0.786 41.380 42.059 0.178 0.000 0.894 206 L HN 0.092 nan 8.230 nan 0.000 0.432 207 K N -0.367 120.007 120.400 -0.043 0.000 2.147 207 K HA -0.240 4.070 4.320 -0.018 0.000 0.205 207 K C 2.153 178.705 176.600 -0.080 0.000 1.049 207 K CA 1.272 57.533 56.287 -0.043 0.000 0.936 207 K CB -0.103 32.334 32.500 -0.104 0.000 0.722 207 K HN 0.335 nan 8.250 nan 0.000 0.446 208 Q N 0.306 120.033 119.800 -0.120 0.000 2.311 208 Q HA -0.034 4.295 4.340 -0.018 0.000 0.203 208 Q C 1.154 177.063 176.000 -0.152 0.000 0.954 208 Q CA 0.798 56.534 55.803 -0.112 0.000 0.885 208 Q CB 0.338 29.027 28.738 -0.081 0.000 0.963 208 Q HN 0.301 nan 8.270 nan 0.000 0.471 209 N N -0.596 117.952 118.700 -0.254 0.000 2.254 209 N HA 0.168 4.897 4.740 -0.018 0.000 0.190 209 N C -0.450 174.971 175.510 -0.149 0.000 1.107 209 N CA 0.355 53.258 53.050 -0.245 0.000 0.869 209 N CB 1.151 39.367 38.487 -0.452 0.000 0.983 209 N HN 0.137 nan 8.380 nan 0.000 0.487 210 I N 1.285 121.790 120.570 -0.109 0.000 2.517 210 I HA 0.057 4.216 4.170 -0.018 0.000 0.280 210 I C 0.821 176.924 176.117 -0.023 0.000 1.061 210 I CA -0.442 60.827 61.300 -0.052 0.000 1.091 210 I CB 1.884 39.865 38.000 -0.032 0.000 1.205 210 I HN -0.067 nan 8.210 nan 0.000 0.459 211 E N 3.316 123.501 120.200 -0.024 0.000 2.204 211 E HA -0.236 4.103 4.350 -0.018 0.000 0.195 211 E C 0.848 177.447 176.600 -0.002 0.000 0.990 211 E CA 1.643 58.034 56.400 -0.015 0.000 0.821 211 E CB 0.006 29.695 29.700 -0.019 0.000 0.750 211 E HN 0.692 nan 8.360 nan 0.000 0.477 212 D N 0.531 120.929 120.400 -0.003 0.000 2.402 212 D HA 0.050 4.679 4.640 -0.018 0.000 0.216 212 D C 0.408 176.713 176.300 0.009 0.000 1.128 212 D CA -0.600 53.399 54.000 -0.001 0.000 0.833 212 D CB -0.415 40.374 40.800 -0.018 0.000 0.971 212 D HN 0.355 nan 8.370 nan 0.000 0.503 213 I N 0.774 121.361 120.570 0.028 0.000 2.692 213 I HA 0.066 4.226 4.170 -0.018 0.000 0.284 213 I C -0.430 175.721 176.117 0.055 0.000 1.159 213 I CA -0.150 61.164 61.300 0.024 0.000 1.423 213 I CB 0.517 38.558 38.000 0.069 0.000 1.380 213 I HN -0.181 nan 8.210 nan 0.000 0.580 214 N N 5.986 124.660 118.700 -0.043 0.000 2.446 214 N HA 0.396 5.126 4.740 -0.018 0.000 0.265 214 N C -1.672 173.760 175.510 -0.131 0.000 0.975 214 N CA -0.321 52.722 53.050 -0.012 0.000 0.928 214 N CB 0.660 39.132 38.487 -0.026 0.000 1.160 214 N HN 0.304 nan 8.380 nan 0.000 0.495 215 F N 2.064 122.006 119.950 -0.013 0.000 2.436 215 F HA 0.636 5.154 4.527 -0.015 0.000 0.340 215 F C 1.090 176.885 175.800 -0.009 0.000 1.113 215 F CA -0.643 57.348 58.000 -0.014 0.000 1.022 215 F CB 1.431 40.418 39.000 -0.022 0.000 1.128 215 F HN 0.493 nan 8.300 nan 0.000 0.466 216 A N 0.000 122.887 122.820 0.112 0.000 2.254 216 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 216 A CA 0.000 52.081 52.037 0.073 0.000 0.836 216 A CB 0.000 19.024 19.000 0.041 0.000 0.831 216 A HN 0.000 nan 8.150 nan 0.000 0.486