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 2clh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLSRS GVTGXXXXXX XXXHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.470 176.300 0.284 0.000 1.140 1 M CA 0.000 55.498 55.300 0.329 0.000 0.988 1 M CB 0.000 32.727 32.600 0.212 0.000 1.302 2 E N 2.055 122.359 120.200 0.173 0.000 2.149 2 E HA -0.298 4.051 4.350 -0.001 0.000 0.215 2 E C 1.715 178.366 176.600 0.084 0.000 1.055 2 E CA 2.639 59.108 56.400 0.116 0.000 0.870 2 E CB -0.008 29.739 29.700 0.078 0.000 0.764 2 E HN 0.368 nan 8.360 nan 0.000 0.463 3 R N -1.132 119.382 120.500 0.024 0.000 2.120 3 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 3 R C 2.328 178.543 176.300 -0.143 0.000 1.123 3 R CA 1.571 57.615 56.100 -0.093 0.000 0.975 3 R CB -0.348 29.836 30.300 -0.193 0.000 0.866 3 R HN 0.375 nan 8.270 nan 0.000 0.446 4 Y N 1.200 121.511 120.300 0.018 0.000 2.200 4 Y HA -0.141 4.408 4.550 -0.001 0.000 0.290 4 Y C 2.244 178.173 175.900 0.048 0.000 1.137 4 Y CA 1.212 59.295 58.100 -0.029 0.000 1.163 4 Y CB -0.192 38.383 38.460 0.191 0.000 0.988 4 Y HN 0.100 nan 8.280 nan 0.000 0.518 5 E N -0.034 120.346 120.200 0.299 0.000 2.058 5 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 5 E C 1.838 178.537 176.600 0.164 0.000 0.997 5 E CA 1.395 57.950 56.400 0.259 0.000 0.801 5 E CB -0.251 29.561 29.700 0.187 0.000 0.746 5 E HN 0.461 nan 8.360 nan 0.000 0.450 6 N N 0.919 119.667 118.700 0.080 0.000 2.120 6 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 6 N C 1.905 177.413 175.510 -0.003 0.000 1.024 6 N CA 0.687 53.757 53.050 0.034 0.000 0.852 6 N CB -0.424 38.066 38.487 0.005 0.000 1.003 6 N HN 0.088 nan 8.380 nan 0.000 0.424 7 L N 0.276 121.444 121.223 -0.092 0.000 1.989 7 L HA -0.067 4.272 4.340 -0.001 0.000 0.211 7 L C 1.784 178.578 176.870 -0.128 0.000 1.071 7 L CA 1.625 56.349 54.840 -0.193 0.000 0.749 7 L CB -0.841 40.972 42.059 -0.411 0.000 0.890 7 L HN -0.059 nan 8.230 nan 0.000 0.431 8 F N 0.071 120.068 119.950 0.079 0.000 2.216 8 F HA -0.063 4.463 4.527 -0.001 0.000 0.300 8 F C 2.497 178.325 175.800 0.047 0.000 1.085 8 F CA 0.930 58.971 58.000 0.068 0.000 1.326 8 F CB -1.451 37.603 39.000 0.090 0.000 1.027 8 F HN 0.226 nan 8.300 nan 0.000 0.497 9 A N -0.220 122.724 122.820 0.208 0.000 1.873 9 A HA -0.214 4.105 4.320 -0.001 0.000 0.215 9 A C 2.159 179.796 177.584 0.088 0.000 1.186 9 A CA 1.569 53.683 52.037 0.129 0.000 0.616 9 A CB -0.769 18.290 19.000 0.098 0.000 0.823 9 A HN 0.422 nan 8.150 nan 0.000 0.442 10 Q N -0.294 119.544 119.800 0.062 0.000 2.046 10 Q HA -0.046 4.294 4.340 -0.001 0.000 0.200 10 Q C 2.062 178.089 176.000 0.045 0.000 0.975 10 Q CA 1.410 57.235 55.803 0.037 0.000 0.836 10 Q CB -0.349 28.395 28.738 0.010 0.000 0.896 10 Q HN 0.648 nan 8.270 nan 0.000 0.428 11 L N 0.719 121.980 121.223 0.062 0.000 2.131 11 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 11 L C 2.189 179.108 176.870 0.081 0.000 1.092 11 L CA 1.011 55.896 54.840 0.075 0.000 0.759 11 L CB -0.428 41.701 42.059 0.116 0.000 0.903 11 L HN 0.315 nan 8.230 nan 0.000 0.435 12 N N 0.148 118.906 118.700 0.097 0.000 2.142 12 N HA -0.200 4.539 4.740 -0.001 0.000 0.186 12 N C 1.466 177.004 175.510 0.046 0.000 1.023 12 N CA 1.340 54.433 53.050 0.071 0.000 0.852 12 N CB 0.007 38.538 38.487 0.074 0.000 0.998 12 N HN 0.180 nan 8.380 nan 0.000 0.424 13 D N -0.276 120.150 120.400 0.044 0.000 2.309 13 D HA -0.076 4.563 4.640 -0.001 0.000 0.212 13 D C 0.888 177.202 176.300 0.024 0.000 0.968 13 D CA 0.750 54.768 54.000 0.030 0.000 0.882 13 D CB 0.025 40.842 40.800 0.028 0.000 0.918 13 D HN 0.459 nan 8.370 nan 0.000 0.503 14 R N 0.047 120.563 120.500 0.027 0.000 2.468 14 R HA 0.208 4.548 4.340 -0.001 0.000 0.280 14 R C -0.039 176.274 176.300 0.021 0.000 0.963 14 R CA -0.497 55.615 56.100 0.021 0.000 1.083 14 R CB 0.633 30.944 30.300 0.019 0.000 1.200 14 R HN -0.197 nan 8.270 nan 0.000 0.541 15 R N 2.061 122.577 120.500 0.025 0.000 3.322 15 R HA -0.202 4.138 4.340 -0.001 0.000 0.253 15 R C -0.792 175.522 176.300 0.024 0.000 0.987 15 R CA 1.192 57.306 56.100 0.023 0.000 0.666 15 R CB -1.775 28.533 30.300 0.014 0.000 1.072 15 R HN 0.658 nan 8.270 nan 0.000 0.447 16 E N -1.613 118.608 120.200 0.036 0.000 2.367 16 E HA 0.684 5.034 4.350 -0.001 0.000 0.273 16 E C 0.209 176.846 176.600 0.060 0.000 0.903 16 E CA -0.802 55.619 56.400 0.036 0.000 0.764 16 E CB 1.739 31.455 29.700 0.027 0.000 1.252 16 E HN 0.121 nan 8.360 nan 0.000 0.446 17 G N 0.316 109.151 108.800 0.059 0.000 2.547 17 G HA2 0.549 4.508 3.960 -0.001 0.000 0.291 17 G HA3 0.549 4.508 3.960 -0.001 0.000 0.291 17 G C -0.694 174.270 174.900 0.106 0.000 1.211 17 G CA -0.414 44.738 45.100 0.088 0.000 0.950 17 G HN 0.637 nan 8.290 nan 0.000 0.504 18 A N -0.687 122.217 122.820 0.140 0.000 2.312 18 A HA 0.667 4.987 4.320 -0.001 0.000 0.328 18 A C -1.333 176.330 177.584 0.132 0.000 1.158 18 A CA -0.537 51.565 52.037 0.109 0.000 0.821 18 A CB 1.050 20.107 19.000 0.095 0.000 1.170 18 A HN 0.799 nan 8.150 nan 0.000 0.490 19 F N 2.926 122.855 119.950 -0.035 0.000 2.427 19 F HA 0.580 5.106 4.527 -0.001 0.000 0.348 19 F C -0.946 174.829 175.800 -0.043 0.000 1.125 19 F CA -1.054 56.918 58.000 -0.046 0.000 0.989 19 F CB 1.629 40.588 39.000 -0.068 0.000 1.165 19 F HN 0.242 nan 8.300 nan 0.000 0.442 20 V N 8.840 128.302 119.914 -0.754 0.000 2.326 20 V HA 0.425 4.544 4.120 -0.001 0.000 0.281 20 V C -2.225 173.448 176.094 -0.701 0.000 1.015 20 V CA -1.541 60.398 62.300 -0.603 0.000 0.823 20 V CB 1.278 32.918 31.823 -0.306 0.000 1.009 20 V HN 0.618 nan 8.190 nan 0.000 0.436 21 P HA 0.420 nan 4.420 nan 0.000 0.282 21 P C -1.178 176.098 177.300 -0.040 0.000 1.259 21 P CA -0.491 62.432 63.100 -0.296 0.000 0.826 21 P CB 1.777 33.381 31.700 -0.160 0.000 1.064 22 F N 2.932 122.854 119.950 -0.045 0.000 2.508 22 F HA 0.587 5.113 4.527 -0.001 0.000 0.325 22 F C -1.167 174.638 175.800 0.009 0.000 1.090 22 F CA -0.630 57.369 58.000 -0.001 0.000 0.945 22 F CB 1.605 40.628 39.000 0.039 0.000 1.156 22 F HN 0.289 nan 8.300 nan 0.000 0.463 23 V N 0.954 120.190 119.914 -1.129 0.000 3.120 23 V HA 0.577 4.696 4.120 -0.001 0.000 0.303 23 V C -0.784 174.715 176.094 -0.992 0.000 1.238 23 V CA -0.825 61.026 62.300 -0.748 0.000 1.008 23 V CB 1.184 32.823 31.823 -0.307 0.000 1.064 23 V HN 0.802 nan 8.190 nan 0.000 0.434 24 T N 4.227 118.505 114.554 -0.459 0.000 2.780 24 T HA 0.549 4.899 4.350 -0.001 0.000 0.294 24 T C 0.129 174.704 174.700 -0.207 0.000 0.949 24 T CA -0.154 61.794 62.100 -0.253 0.000 1.074 24 T CB 0.580 69.426 68.868 -0.037 0.000 0.910 24 T HN 0.629 nan 8.240 nan 0.000 0.501 25 L N 3.001 124.107 121.223 -0.195 0.000 2.499 25 L HA 0.309 4.649 4.340 -0.001 0.000 0.273 25 L C 1.584 178.377 176.870 -0.129 0.000 1.195 25 L CA 0.522 55.269 54.840 -0.156 0.000 0.882 25 L CB 0.071 42.039 42.059 -0.152 0.000 1.133 25 L HN 1.054 nan 8.230 nan 0.000 0.483 26 G N 1.947 110.686 108.800 -0.102 0.000 2.176 26 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.253 26 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.253 26 G C -0.083 174.772 174.900 -0.075 0.000 0.979 26 G CA 0.159 45.209 45.100 -0.083 0.000 0.641 26 G HN 0.704 nan 8.290 nan 0.000 0.530 27 D N 0.541 120.894 120.400 -0.079 0.000 2.274 27 D HA 0.549 5.188 4.640 -0.001 0.000 0.239 27 D C -0.535 175.740 176.300 -0.042 0.000 1.104 27 D CA -2.024 51.942 54.000 -0.056 0.000 0.840 27 D CB 1.639 42.408 40.800 -0.053 0.000 1.100 27 D HN 0.087 nan 8.370 nan 0.000 0.477 28 P HA 0.225 nan 4.420 nan 0.000 0.255 28 P C 0.170 177.460 177.300 -0.018 0.000 1.248 28 P CA 0.004 63.093 63.100 -0.019 0.000 0.807 28 P CB 0.724 32.418 31.700 -0.010 0.000 1.150 29 G N -0.843 107.944 108.800 -0.023 0.000 2.623 29 G HA2 0.369 4.328 3.960 -0.001 0.000 0.290 29 G HA3 0.369 4.328 3.960 -0.001 0.000 0.290 29 G C 0.353 175.239 174.900 -0.024 0.000 1.437 29 G CA -0.602 44.487 45.100 -0.018 0.000 0.798 29 G HN -0.145 nan 8.290 nan 0.000 0.488 30 I N -0.260 120.299 120.570 -0.019 0.000 2.142 30 I HA -0.131 4.039 4.170 -0.001 0.000 0.240 30 I C 2.685 178.792 176.117 -0.017 0.000 1.078 30 I CA 1.322 62.609 61.300 -0.021 0.000 1.343 30 I CB -0.042 37.951 38.000 -0.012 0.000 1.046 30 I HN 0.531 nan 8.210 nan 0.000 0.405 31 E N 0.587 120.782 120.200 -0.010 0.000 2.038 31 E HA -0.290 4.059 4.350 -0.001 0.000 0.195 31 E C 2.028 178.624 176.600 -0.008 0.000 1.000 31 E CA 1.385 57.781 56.400 -0.006 0.000 0.803 31 E CB -0.218 29.480 29.700 -0.003 0.000 0.750 31 E HN 0.284 nan 8.360 nan 0.000 0.448 32 Q N -0.153 119.642 119.800 -0.010 0.000 2.170 32 Q HA -0.095 4.245 4.340 -0.001 0.000 0.203 32 Q C 2.180 178.170 176.000 -0.017 0.000 0.976 32 Q CA 1.782 57.579 55.803 -0.010 0.000 0.858 32 Q CB -0.566 28.166 28.738 -0.010 0.000 0.907 32 Q HN 0.187 nan 8.270 nan 0.000 0.433 33 S N -0.972 114.712 115.700 -0.026 0.000 2.368 33 S HA -0.060 4.409 4.470 -0.001 0.000 0.224 33 S C 1.755 176.333 174.600 -0.035 0.000 1.029 33 S CA 1.056 59.231 58.200 -0.041 0.000 0.988 33 S CB -0.262 62.904 63.200 -0.057 0.000 0.838 33 S HN 0.511 nan 8.310 nan 0.000 0.462 34 L N 0.783 121.992 121.223 -0.023 0.000 2.083 34 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 34 L C 2.602 179.474 176.870 0.003 0.000 1.083 34 L CA 1.357 56.191 54.840 -0.009 0.000 0.752 34 L CB -0.402 41.657 42.059 -0.001 0.000 0.899 34 L HN 0.298 nan 8.230 nan 0.000 0.433 35 K N 0.087 120.487 120.400 0.001 0.000 2.062 35 K HA -0.087 4.233 4.320 -0.001 0.000 0.205 35 K C 2.070 178.672 176.600 0.004 0.000 1.051 35 K CA 1.093 57.385 56.287 0.008 0.000 0.941 35 K CB -0.112 32.392 32.500 0.006 0.000 0.719 35 K HN 0.222 nan 8.250 nan 0.000 0.440 36 I N 1.261 121.827 120.570 -0.007 0.000 2.163 36 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 36 I C 2.274 178.379 176.117 -0.019 0.000 1.085 36 I CA 1.410 62.704 61.300 -0.010 0.000 1.347 36 I CB -0.286 37.701 38.000 -0.022 0.000 1.044 36 I HN 0.115 nan 8.210 nan 0.000 0.408 37 I N 0.511 121.060 120.570 -0.036 0.000 2.286 37 I HA -0.301 3.869 4.170 -0.001 0.000 0.248 37 I C 1.971 178.049 176.117 -0.065 0.000 1.115 37 I CA 1.336 62.599 61.300 -0.061 0.000 1.392 37 I CB -0.466 37.493 38.000 -0.069 0.000 1.065 37 I HN 0.243 nan 8.210 nan 0.000 0.418 38 D N 0.251 120.647 120.400 -0.008 0.000 2.178 38 D HA -0.117 4.522 4.640 -0.001 0.000 0.202 38 D C 2.216 178.519 176.300 0.005 0.000 0.974 38 D CA 1.293 55.311 54.000 0.030 0.000 0.841 38 D CB -0.208 40.653 40.800 0.102 0.000 0.953 38 D HN 0.256 nan 8.370 nan 0.000 0.478 39 T N 1.015 115.573 114.554 0.007 0.000 2.737 39 T HA -0.096 4.254 4.350 -0.001 0.000 0.265 39 T C 1.920 176.627 174.700 0.012 0.000 1.038 39 T CA 0.419 62.528 62.100 0.015 0.000 1.144 39 T CB -0.167 68.715 68.868 0.023 0.000 0.866 39 T HN 0.003 nan 8.240 nan 0.000 0.434 40 L N 0.781 122.005 121.223 0.002 0.000 2.012 40 L HA -0.027 4.312 4.340 -0.001 0.000 0.210 40 L C 2.307 179.166 176.870 -0.020 0.000 1.073 40 L CA 1.464 56.312 54.840 0.013 0.000 0.748 40 L CB -0.878 41.175 42.059 -0.010 0.000 0.891 40 L HN 0.317 nan 8.230 nan 0.000 0.431 41 I N -0.873 119.642 120.570 -0.092 0.000 2.202 41 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 41 I C 2.166 178.247 176.117 -0.059 0.000 1.091 41 I CA 1.572 62.787 61.300 -0.141 0.000 1.368 41 I CB -0.343 37.437 38.000 -0.366 0.000 1.058 41 I HN 0.263 nan 8.210 nan 0.000 0.410 42 D N 0.944 121.330 120.400 -0.024 0.000 2.218 42 D HA -0.143 4.496 4.640 -0.001 0.000 0.204 42 D C 2.003 178.310 176.300 0.010 0.000 0.976 42 D CA 1.206 55.212 54.000 0.010 0.000 0.853 42 D CB 0.134 40.950 40.800 0.027 0.000 0.939 42 D HN 0.313 nan 8.370 nan 0.000 0.481 43 A N -1.185 121.644 122.820 0.015 0.000 2.167 43 A HA 0.435 4.755 4.320 -0.001 0.000 0.214 43 A C 1.805 179.401 177.584 0.020 0.000 1.151 43 A CA 1.114 53.163 52.037 0.020 0.000 0.735 43 A CB -0.084 18.939 19.000 0.038 0.000 0.802 43 A HN 0.412 nan 8.150 nan 0.000 0.467 44 G N -2.584 106.231 108.800 0.026 0.000 2.273 44 G HA2 0.239 4.199 3.960 -0.001 0.000 0.162 44 G HA3 0.239 4.199 3.960 -0.001 0.000 0.162 44 G C 0.329 175.275 174.900 0.076 0.000 1.006 44 G CA -0.066 45.056 45.100 0.036 0.000 0.704 44 G HN 1.353 nan 8.290 nan 0.000 0.487 45 A N 0.723 123.586 122.820 0.071 0.000 2.548 45 A HA 0.476 4.796 4.320 -0.001 0.000 0.247 45 A C 1.156 178.716 177.584 -0.041 0.000 1.067 45 A CA 1.008 53.064 52.037 0.031 0.000 0.757 45 A CB 0.218 19.189 19.000 -0.049 0.000 0.996 45 A HN 0.228 nan 8.150 nan 0.000 0.504 46 D N 1.067 121.435 120.400 -0.053 0.000 2.249 46 D HA 0.273 4.912 4.640 -0.001 0.000 0.205 46 D C 0.775 176.982 176.300 -0.155 0.000 0.962 46 D CA 1.719 55.664 54.000 -0.092 0.000 0.860 46 D CB 0.339 41.094 40.800 -0.075 0.000 0.955 46 D HN 0.736 nan 8.370 nan 0.000 0.505 47 A N -0.149 122.571 122.820 -0.167 0.000 2.581 47 A HA 0.673 4.992 4.320 -0.001 0.000 0.290 47 A C -1.716 175.778 177.584 -0.149 0.000 1.119 47 A CA -0.609 51.325 52.037 -0.173 0.000 0.670 47 A CB 1.028 19.936 19.000 -0.153 0.000 1.280 47 A HN 0.031 nan 8.150 nan 0.000 0.425 48 L N 0.104 121.266 121.223 -0.102 0.000 2.370 48 L HA 0.727 5.066 4.340 -0.001 0.000 0.266 48 L C -0.762 176.114 176.870 0.010 0.000 1.002 48 L CA -0.733 54.058 54.840 -0.082 0.000 0.818 48 L CB 2.206 44.200 42.059 -0.107 0.000 1.325 48 L HN 0.764 nan 8.230 nan 0.000 0.418 49 E N 2.712 122.928 120.200 0.026 0.000 2.185 49 E HA 0.602 4.951 4.350 -0.001 0.000 0.261 49 E C -1.653 174.938 176.600 -0.016 0.000 0.879 49 E CA -0.227 56.270 56.400 0.161 0.000 0.756 49 E CB 1.275 31.180 29.700 0.343 0.000 1.152 49 E HN 0.387 nan 8.360 nan 0.000 0.416 50 L N 3.320 124.523 121.223 -0.033 0.000 2.356 50 L HA 0.699 5.038 4.340 -0.001 0.000 0.277 50 L C 0.583 177.393 176.870 -0.100 0.000 0.996 50 L CA -1.255 53.452 54.840 -0.221 0.000 0.822 50 L CB 2.215 44.175 42.059 -0.165 0.000 1.256 50 L HN 0.597 nan 8.230 nan 0.000 0.413 51 G N 2.282 110.962 108.800 -0.199 0.000 2.377 51 G HA2 0.510 4.469 3.960 -0.001 0.000 0.299 51 G HA3 0.510 4.469 3.960 -0.001 0.000 0.299 51 G C -0.565 174.341 174.900 0.010 0.000 1.150 51 G CA -0.363 44.805 45.100 0.114 0.000 0.847 51 G HN 0.286 nan 8.290 nan 0.000 0.501 52 V N 4.433 124.379 119.914 0.053 0.000 2.383 52 V HA 0.207 4.327 4.120 -0.001 0.000 0.275 52 V C -1.808 174.326 176.094 0.066 0.000 1.036 52 V CA -1.391 60.914 62.300 0.008 0.000 0.889 52 V CB 1.578 33.414 31.823 0.022 0.000 0.985 52 V HN 0.592 nan 8.190 nan 0.000 0.459 53 P HA -0.001 nan 4.420 nan 0.000 0.260 53 P C -0.978 176.371 177.300 0.081 0.000 1.172 53 P CA 0.490 63.445 63.100 -0.241 0.000 0.760 53 P CB 0.016 31.266 31.700 -0.750 0.000 0.773 54 F N 2.440 122.452 119.950 0.104 0.000 2.565 54 F HA 0.306 4.833 4.527 -0.001 0.000 0.313 54 F C 1.390 177.441 175.800 0.419 0.000 1.091 54 F CA -0.802 57.378 58.000 0.300 0.000 0.915 54 F CB 1.509 40.582 39.000 0.121 0.000 1.208 54 F HN 0.288 nan 8.300 nan 0.000 0.453 55 S N 1.148 116.573 115.700 -0.458 0.000 2.400 55 S HA -0.090 4.380 4.470 -0.001 0.000 0.232 55 S C 0.072 174.290 174.600 -0.636 0.000 1.025 55 S CA 1.442 59.284 58.200 -0.597 0.000 0.993 55 S CB -0.267 62.522 63.200 -0.686 0.000 0.808 55 S HN 0.656 nan 8.310 nan 0.000 0.478 56 D N 2.459 122.189 120.400 -1.117 0.000 2.513 56 D HA 0.231 4.871 4.640 -0.001 0.000 0.295 56 D C -2.906 173.160 176.300 -0.391 0.000 1.202 56 D CA -1.127 52.531 54.000 -0.570 0.000 0.849 56 D CB 1.470 42.008 40.800 -0.437 0.000 1.116 56 D HN 0.328 nan 8.370 nan 0.000 0.502 57 P HA 0.036 nan 4.420 nan 0.000 0.249 57 P C 1.135 178.343 177.300 -0.154 0.000 1.737 57 P CA -0.395 62.404 63.100 -0.502 0.000 1.128 57 P CB -0.039 31.633 31.700 -0.048 0.000 1.942 58 L N -0.787 120.359 121.223 -0.128 0.000 2.633 58 L HA 0.201 4.540 4.340 -0.001 0.000 0.235 58 L C 1.490 178.446 176.870 0.144 0.000 1.163 58 L CA 1.212 56.078 54.840 0.044 0.000 0.859 58 L CB -1.240 40.851 42.059 0.054 0.000 0.973 58 L HN 0.144 nan 8.230 nan 0.000 0.451 59 A N -2.117 120.862 122.820 0.266 0.000 2.508 59 A HA 0.307 4.626 4.320 -0.001 0.000 0.257 59 A C 0.210 177.865 177.584 0.118 0.000 1.226 59 A CA -0.344 51.817 52.037 0.207 0.000 0.947 59 A CB -0.024 19.104 19.000 0.213 0.000 1.079 59 A HN 0.355 nan 8.150 nan 0.000 0.531 60 D N 0.052 120.510 120.400 0.097 0.000 2.248 60 D HA 0.472 5.111 4.640 -0.001 0.000 0.246 60 D C 0.407 176.687 176.300 -0.033 0.000 1.027 60 D CA 0.068 54.062 54.000 -0.010 0.000 0.853 60 D CB 1.989 42.807 40.800 0.029 0.000 1.243 60 D HN 0.198 nan 8.370 nan 0.000 0.462 61 G N 1.183 109.931 108.800 -0.086 0.000 2.612 61 G HA2 0.208 4.168 3.960 -0.001 0.000 0.275 61 G HA3 0.208 4.168 3.960 -0.001 0.000 0.275 61 G C -1.674 173.204 174.900 -0.037 0.000 1.268 61 G CA -0.787 44.276 45.100 -0.061 0.000 0.989 61 G HN 0.214 nan 8.290 nan 0.000 0.505 62 P HA -0.115 nan 4.420 nan 0.000 0.216 62 P C 2.102 179.397 177.300 -0.008 0.000 1.153 62 P CA 2.036 65.128 63.100 -0.014 0.000 0.858 62 P CB -0.001 31.691 31.700 -0.013 0.000 0.789 63 T N -0.292 114.253 114.554 -0.016 0.000 2.635 63 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 63 T C 1.666 176.377 174.700 0.018 0.000 1.040 63 T CA 1.197 63.294 62.100 -0.005 0.000 1.156 63 T CB -0.748 68.111 68.868 -0.016 0.000 0.863 63 T HN -0.011 nan 8.240 nan 0.000 0.430 64 I N 1.208 121.786 120.570 0.013 0.000 2.617 64 I HA -0.023 4.146 4.170 -0.001 0.000 0.256 64 I C 2.448 178.603 176.117 0.065 0.000 1.167 64 I CA 0.978 62.314 61.300 0.060 0.000 1.469 64 I CB -1.151 36.859 38.000 0.017 0.000 1.098 64 I HN 0.373 nan 8.210 nan 0.000 0.436 65 Q N 0.477 120.298 119.800 0.034 0.000 2.096 65 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 65 Q C 1.885 177.913 176.000 0.046 0.000 0.982 65 Q CA 1.370 57.195 55.803 0.037 0.000 0.850 65 Q CB -0.043 28.703 28.738 0.013 0.000 0.901 65 Q HN 0.493 nan 8.270 nan 0.000 0.422 66 N N 0.006 118.728 118.700 0.035 0.000 2.331 66 N HA -0.064 4.675 4.740 -0.001 0.000 0.180 66 N C 1.535 177.068 175.510 0.039 0.000 1.019 66 N CA 1.032 54.102 53.050 0.035 0.000 0.881 66 N CB -0.078 38.421 38.487 0.021 0.000 0.972 66 N HN 0.209 nan 8.380 nan 0.000 0.435 67 A N 1.709 124.557 122.820 0.047 0.000 1.902 67 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 67 A C 2.073 179.665 177.584 0.012 0.000 1.181 67 A CA 1.135 53.196 52.037 0.040 0.000 0.623 67 A CB -0.440 18.611 19.000 0.086 0.000 0.818 67 A HN 0.260 nan 8.150 nan 0.000 0.443 68 N N -0.338 118.381 118.700 0.032 0.000 2.120 68 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 68 N C 1.600 177.117 175.510 0.012 0.000 1.024 68 N CA 1.366 54.397 53.050 -0.032 0.000 0.852 68 N CB -0.341 38.190 38.487 0.073 0.000 1.003 68 N HN 0.312 nan 8.380 nan 0.000 0.424 69 L N 1.954 123.248 121.223 0.119 0.000 2.046 69 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 69 L C 2.391 179.331 176.870 0.116 0.000 1.077 69 L CA 1.425 56.370 54.840 0.174 0.000 0.747 69 L CB -0.436 41.683 42.059 0.101 0.000 0.896 69 L HN 0.064 nan 8.230 nan 0.000 0.432 70 R N -1.225 119.304 120.500 0.048 0.000 2.081 70 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 70 R C 2.200 178.503 176.300 0.005 0.000 1.131 70 R CA 1.248 57.364 56.100 0.026 0.000 0.960 70 R CB -0.570 29.735 30.300 0.008 0.000 0.856 70 R HN 0.420 nan 8.270 nan 0.000 0.436 71 A N 0.690 123.475 122.820 -0.059 0.000 1.902 71 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 71 A C 1.839 179.359 177.584 -0.107 0.000 1.181 71 A CA 1.201 53.157 52.037 -0.134 0.000 0.623 71 A CB -0.532 18.311 19.000 -0.261 0.000 0.818 71 A HN 0.176 nan 8.150 nan 0.000 0.443 72 F N 0.169 120.126 119.950 0.011 0.000 2.186 72 F HA -0.029 4.497 4.527 -0.001 0.000 0.299 72 F C 2.745 178.546 175.800 0.002 0.000 1.090 72 F CA 0.510 58.513 58.000 0.005 0.000 1.307 72 F CB -0.727 38.268 39.000 -0.007 0.000 1.019 72 F HN 0.254 nan 8.300 nan 0.000 0.489 73 A N -0.355 122.572 122.820 0.179 0.000 2.070 73 A HA 0.025 4.345 4.320 -0.001 0.000 0.220 73 A C 2.229 179.856 177.584 0.071 0.000 1.159 73 A CA 1.511 53.608 52.037 0.100 0.000 0.656 73 A CB -1.035 18.005 19.000 0.066 0.000 0.800 73 A HN 0.254 nan 8.150 nan 0.000 0.453 74 A N -1.920 120.936 122.820 0.060 0.000 2.275 74 A HA 0.434 4.753 4.320 -0.001 0.000 0.212 74 A C 1.726 179.339 177.584 0.048 0.000 1.201 74 A CA 1.071 53.130 52.037 0.036 0.000 0.843 74 A CB -0.806 18.200 19.000 0.009 0.000 0.873 74 A HN 1.815 nan 8.150 nan 0.000 0.492 75 G N -0.918 107.935 108.800 0.088 0.000 2.143 75 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.248 75 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.248 75 G C 0.210 175.166 174.900 0.093 0.000 0.991 75 G CA 0.174 45.337 45.100 0.104 0.000 0.689 75 G HN 0.784 nan 8.290 nan 0.000 0.522 76 V N 2.039 121.984 119.914 0.051 0.000 2.493 76 V HA 0.463 4.582 4.120 -0.001 0.000 0.292 76 V C 1.236 177.355 176.094 0.042 0.000 1.016 76 V CA 0.890 63.193 62.300 0.004 0.000 1.097 76 V CB 0.633 32.406 31.823 -0.084 0.000 0.947 76 V HN 0.807 nan 8.190 nan 0.000 0.479 77 T N 3.111 117.706 114.554 0.068 0.000 2.949 77 T HA 0.492 4.842 4.350 -0.001 0.000 0.287 77 T C -2.002 172.761 174.700 0.105 0.000 1.034 77 T CA -2.183 59.988 62.100 0.120 0.000 1.018 77 T CB 2.123 71.066 68.868 0.126 0.000 1.135 77 T HN 0.317 nan 8.240 nan 0.000 0.532 78 P HA 0.003 nan 4.420 nan 0.000 0.216 78 P C 1.625 179.078 177.300 0.255 0.000 1.150 78 P CA 1.417 64.631 63.100 0.190 0.000 0.837 78 P CB -0.252 31.616 31.700 0.280 0.000 0.786 79 A N -0.249 122.709 122.820 0.229 0.000 1.902 79 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 79 A C 2.194 179.879 177.584 0.168 0.000 1.181 79 A CA 1.554 53.722 52.037 0.220 0.000 0.623 79 A CB -1.242 17.837 19.000 0.131 0.000 0.818 79 A HN 0.214 nan 8.150 nan 0.000 0.443 80 Q N -1.175 118.687 119.800 0.104 0.000 2.167 80 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 80 Q C 2.242 178.258 176.000 0.027 0.000 0.970 80 Q CA 1.356 57.195 55.803 0.059 0.000 0.855 80 Q CB -0.417 28.343 28.738 0.037 0.000 0.911 80 Q HN 0.750 nan 8.270 nan 0.000 0.438 81 C N -0.072 119.224 119.300 -0.007 0.000 2.429 81 C HA -0.113 4.347 4.460 -0.001 0.000 0.277 81 C C 2.246 177.133 174.990 -0.172 0.000 1.262 81 C CA 0.465 59.409 59.018 -0.124 0.000 1.733 81 C CB -0.964 26.649 27.740 -0.211 0.000 2.010 81 C HN 0.432 nan 8.230 nan 0.000 0.483 82 F N 1.191 121.132 119.950 -0.015 0.000 2.293 82 F HA -0.068 4.458 4.527 -0.001 0.000 0.300 82 F C 2.319 178.100 175.800 -0.032 0.000 1.086 82 F CA 1.381 59.357 58.000 -0.040 0.000 1.375 82 F CB -0.567 38.398 39.000 -0.060 0.000 1.045 82 F HN 0.353 nan 8.300 nan 0.000 0.516 83 E N -0.361 119.919 120.200 0.134 0.000 2.072 83 E HA -0.199 4.150 4.350 -0.001 0.000 0.190 83 E C 2.234 178.855 176.600 0.035 0.000 0.982 83 E CA 1.214 57.658 56.400 0.074 0.000 0.803 83 E CB -0.178 29.555 29.700 0.054 0.000 0.755 83 E HN 0.383 nan 8.360 nan 0.000 0.453 84 M N 0.365 119.969 119.600 0.007 0.000 2.117 84 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 84 M C 2.262 178.552 176.300 -0.016 0.000 1.065 84 M CA 1.316 56.607 55.300 -0.015 0.000 1.114 84 M CB -0.229 32.345 32.600 -0.043 0.000 1.361 84 M HN 0.125 nan 8.290 nan 0.000 0.408 85 L N -0.205 120.998 121.223 -0.033 0.000 2.042 85 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 85 L C 2.849 179.730 176.870 0.019 0.000 1.076 85 L CA 1.245 56.070 54.840 -0.026 0.000 0.749 85 L CB -0.947 41.073 42.059 -0.065 0.000 0.893 85 L HN 0.311 nan 8.230 nan 0.000 0.432 86 A N -0.049 122.797 122.820 0.042 0.000 1.902 86 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 86 A C 2.209 179.805 177.584 0.020 0.000 1.181 86 A CA 1.798 53.858 52.037 0.038 0.000 0.623 86 A CB -0.696 18.329 19.000 0.043 0.000 0.818 86 A HN 0.325 nan 8.150 nan 0.000 0.443 87 L N 0.096 121.328 121.223 0.015 0.000 2.046 87 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 87 L C 2.221 179.098 176.870 0.012 0.000 1.077 87 L CA 1.710 56.553 54.840 0.006 0.000 0.747 87 L CB -0.535 41.526 42.059 0.004 0.000 0.896 87 L HN 0.445 nan 8.230 nan 0.000 0.432 88 I N -0.690 119.900 120.570 0.033 0.000 2.208 88 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 88 I C 2.664 178.841 176.117 0.100 0.000 1.097 88 I CA 1.463 62.817 61.300 0.091 0.000 1.363 88 I CB -0.356 37.679 38.000 0.058 0.000 1.051 88 I HN 0.274 nan 8.210 nan 0.000 0.413 89 R N 1.438 121.966 120.500 0.047 0.000 2.096 89 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 89 R C 2.013 178.317 176.300 0.007 0.000 1.127 89 R CA 1.547 57.667 56.100 0.034 0.000 0.968 89 R CB -0.276 30.038 30.300 0.024 0.000 0.861 89 R HN 0.367 nan 8.270 nan 0.000 0.440 90 E N -0.323 119.871 120.200 -0.010 0.000 2.268 90 E HA -0.159 4.190 4.350 -0.001 0.000 0.195 90 E C 1.632 178.182 176.600 -0.084 0.000 0.995 90 E CA 1.157 57.536 56.400 -0.035 0.000 0.836 90 E CB 0.120 29.803 29.700 -0.028 0.000 0.763 90 E HN 0.340 nan 8.360 nan 0.000 0.491 91 K N -0.436 119.881 120.400 -0.139 0.000 2.202 91 K HA 0.055 4.374 4.320 -0.001 0.000 0.201 91 K C 0.342 176.618 176.600 -0.540 0.000 1.051 91 K CA 0.579 56.656 56.287 -0.350 0.000 0.977 91 K CB 0.448 32.680 32.500 -0.447 0.000 0.792 91 K HN 0.091 nan 8.250 nan 0.000 0.469 92 H N 0.617 119.671 119.070 -0.026 0.000 2.866 92 H HA 0.130 4.686 4.556 -0.001 0.000 0.287 92 H C -2.111 173.195 175.328 -0.037 0.000 1.106 92 H CA -1.879 54.149 56.048 -0.033 0.000 1.396 92 H CB 1.432 31.170 29.762 -0.040 0.000 1.469 92 H HN 0.033 nan 8.280 nan 0.000 0.500 93 P HA -0.102 nan 4.420 nan 0.000 0.225 93 P C 1.267 178.566 177.300 -0.001 0.000 1.156 93 P CA 1.041 64.147 63.100 0.010 0.000 0.787 93 P CB 0.399 32.095 31.700 -0.006 0.000 0.802 94 T N -4.033 110.520 114.554 -0.002 0.000 2.969 94 T HA 0.169 4.519 4.350 -0.001 0.000 0.250 94 T C 0.969 175.619 174.700 -0.083 0.000 1.021 94 T CA -0.334 61.743 62.100 -0.038 0.000 1.003 94 T CB -0.656 68.192 68.868 -0.033 0.000 1.040 94 T HN -0.017 nan 8.240 nan 0.000 0.492 95 I N 3.867 124.394 120.570 -0.072 0.000 2.683 95 I HA 0.242 4.412 4.170 -0.001 0.000 0.286 95 I C -2.580 173.420 176.117 -0.195 0.000 1.175 95 I CA -2.428 58.791 61.300 -0.136 0.000 1.429 95 I CB 1.068 38.990 38.000 -0.130 0.000 1.371 95 I HN 0.023 nan 8.210 nan 0.000 0.569 96 P HA 0.239 nan 4.420 nan 0.000 0.271 96 P C -0.993 176.135 177.300 -0.286 0.000 1.216 96 P CA 0.209 62.995 63.100 -0.522 0.000 0.771 96 P CB 0.497 31.525 31.700 -1.121 0.000 0.864 97 I N 2.828 123.307 120.570 -0.153 0.000 2.382 97 I HA 0.470 4.639 4.170 -0.001 0.000 0.286 97 I C 0.655 176.851 176.117 0.132 0.000 1.002 97 I CA -0.302 60.991 61.300 -0.012 0.000 1.135 97 I CB 1.891 39.882 38.000 -0.015 0.000 1.288 97 I HN 0.349 nan 8.210 nan 0.000 0.448 98 G N 7.002 115.929 108.800 0.212 0.000 2.452 98 G HA2 0.729 4.688 3.960 -0.001 0.000 0.324 98 G HA3 0.729 4.688 3.960 -0.001 0.000 0.324 98 G C -0.889 174.131 174.900 0.200 0.000 1.214 98 G CA -0.535 44.752 45.100 0.310 0.000 0.947 98 G HN 0.393 nan 8.290 nan 0.000 0.478 99 L N 2.074 123.404 121.223 0.179 0.000 2.334 99 L HA 0.475 4.814 4.340 -0.001 0.000 0.275 99 L C -0.356 176.601 176.870 0.144 0.000 1.036 99 L CA -1.063 53.853 54.840 0.127 0.000 0.807 99 L CB 1.976 44.097 42.059 0.104 0.000 1.231 99 L HN 0.192 nan 8.230 nan 0.000 0.438 100 L N 4.464 125.777 121.223 0.150 0.000 2.276 100 L HA 0.493 4.832 4.340 -0.001 0.000 0.286 100 L C -0.752 176.122 176.870 0.007 0.000 1.024 100 L CA -0.095 54.806 54.840 0.102 0.000 0.826 100 L CB 1.246 43.467 42.059 0.270 0.000 1.211 100 L HN 0.618 nan 8.230 nan 0.000 0.422 101 M N 4.453 123.972 119.600 -0.135 0.000 2.777 101 M HA 0.431 4.911 4.480 -0.001 0.000 0.307 101 M C -1.192 174.833 176.300 -0.459 0.000 1.228 101 M CA -0.573 54.606 55.300 -0.200 0.000 0.871 101 M CB 1.844 34.320 32.600 -0.206 0.000 1.721 101 M HN 0.335 nan 8.290 nan 0.000 0.487 102 Y N -0.816 119.262 120.300 -0.370 0.000 2.429 102 Y HA 0.516 5.065 4.550 -0.001 0.000 0.342 102 Y C 1.174 176.775 175.900 -0.498 0.000 1.004 102 Y CA -0.243 57.561 58.100 -0.494 0.000 1.075 102 Y CB 1.835 39.770 38.460 -0.874 0.000 1.214 102 Y HN 0.875 nan 8.280 nan 0.000 0.455 103 A N 2.244 124.915 122.820 -0.248 0.000 1.915 103 A HA -0.345 3.974 4.320 -0.001 0.000 0.220 103 A C 1.975 179.531 177.584 -0.046 0.000 1.198 103 A CA 2.679 54.619 52.037 -0.161 0.000 0.647 103 A CB -0.698 18.217 19.000 -0.141 0.000 0.825 103 A HN 0.920 nan 8.150 nan 0.000 0.456 104 N N -0.850 117.793 118.700 -0.096 0.000 2.205 104 N HA -0.108 4.631 4.740 -0.001 0.000 0.186 104 N C 1.305 176.841 175.510 0.044 0.000 1.015 104 N CA 1.185 54.265 53.050 0.050 0.000 0.862 104 N CB -0.270 38.302 38.487 0.142 0.000 0.986 104 N HN 0.290 nan 8.380 nan 0.000 0.429 105 L N -0.386 120.757 121.223 -0.134 0.000 2.291 105 L HA 0.022 4.361 4.340 -0.001 0.000 0.214 105 L C 1.876 178.598 176.870 -0.246 0.000 1.120 105 L CA 0.764 55.553 54.840 -0.085 0.000 0.799 105 L CB -0.453 41.549 42.059 -0.096 0.000 0.925 105 L HN 0.079 nan 8.230 nan 0.000 0.446 106 V N -1.965 117.701 119.914 -0.413 0.000 2.599 106 V HA -0.164 3.956 4.120 -0.001 0.000 0.245 106 V C 2.083 178.106 176.094 -0.120 0.000 1.046 106 V CA 0.983 62.853 62.300 -0.716 0.000 1.065 106 V CB -0.473 31.038 31.823 -0.521 0.000 0.703 106 V HN 0.329 nan 8.190 nan 0.000 0.464 107 F N 1.682 121.591 119.950 -0.069 0.000 2.293 107 F HA -0.035 4.491 4.527 -0.001 0.000 0.297 107 F C 2.147 177.951 175.800 0.005 0.000 1.089 107 F CA 1.332 59.327 58.000 -0.009 0.000 1.377 107 F CB -0.328 38.701 39.000 0.048 0.000 1.051 107 F HN 0.199 nan 8.300 nan 0.000 0.511 108 N N 1.213 119.968 118.700 0.092 0.000 2.103 108 N HA -0.334 4.406 4.740 -0.001 0.000 0.200 108 N C 0.580 176.040 175.510 -0.083 0.000 1.016 108 N CA 2.535 55.610 53.050 0.042 0.000 0.890 108 N CB -0.607 37.942 38.487 0.103 0.000 1.075 108 N HN 0.377 nan 8.380 nan 0.000 0.506 109 N N -0.431 118.238 118.700 -0.053 0.000 2.279 109 N HA 0.360 5.100 4.740 -0.001 0.000 0.226 109 N C -0.660 174.779 175.510 -0.118 0.000 1.126 109 N CA 0.470 53.479 53.050 -0.069 0.000 0.846 109 N CB 1.102 39.583 38.487 -0.010 0.000 1.050 109 N HN 0.455 nan 8.380 nan 0.000 0.502 110 G N 0.225 108.889 108.800 -0.226 0.000 3.225 110 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.686 110 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.686 110 G C 0.447 175.289 174.900 -0.097 0.000 1.105 110 G CA -0.827 44.139 45.100 -0.222 0.000 0.831 110 G HN 0.157 nan 8.290 nan 0.000 0.578 111 I N 0.952 121.458 120.570 -0.106 0.000 2.179 111 I HA -0.153 4.016 4.170 -0.001 0.000 0.242 111 I C 2.469 178.707 176.117 0.202 0.000 1.088 111 I CA 1.994 63.319 61.300 0.042 0.000 1.357 111 I CB -0.167 37.768 38.000 -0.108 0.000 1.051 111 I HN 0.729 nan 8.210 nan 0.000 0.409 112 D N 0.877 121.337 120.400 0.101 0.000 2.117 112 D HA -0.175 4.464 4.640 -0.001 0.000 0.197 112 D C 2.166 178.477 176.300 0.019 0.000 0.987 112 D CA 1.522 55.602 54.000 0.135 0.000 0.829 112 D CB 0.058 40.927 40.800 0.114 0.000 0.961 112 D HN 0.306 nan 8.370 nan 0.000 0.460 113 A N -0.589 122.227 122.820 -0.007 0.000 1.972 113 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 113 A C 2.112 179.620 177.584 -0.127 0.000 1.169 113 A CA 1.084 53.073 52.037 -0.080 0.000 0.635 113 A CB -1.077 17.884 19.000 -0.064 0.000 0.810 113 A HN 0.435 nan 8.150 nan 0.000 0.446 114 F N -0.700 119.149 119.950 -0.167 0.000 2.102 114 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 114 F C 2.052 177.687 175.800 -0.275 0.000 1.105 114 F CA 1.749 59.617 58.000 -0.221 0.000 1.239 114 F CB -0.371 38.510 39.000 -0.198 0.000 0.991 114 F HN 0.295 nan 8.300 nan 0.000 0.474 115 Y N 0.036 120.293 120.300 -0.073 0.000 2.352 115 Y HA -0.043 4.506 4.550 -0.001 0.000 0.292 115 Y C 2.512 178.113 175.900 -0.499 0.000 1.136 115 Y CA 1.003 58.992 58.100 -0.185 0.000 1.227 115 Y CB -1.055 37.404 38.460 -0.003 0.000 0.991 115 Y HN 0.166 nan 8.280 nan 0.000 0.545 116 A N 0.037 122.465 122.820 -0.653 0.000 1.930 116 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 116 A C 2.180 179.584 177.584 -0.300 0.000 1.175 116 A CA 1.746 53.441 52.037 -0.570 0.000 0.627 116 A CB -0.484 18.284 19.000 -0.387 0.000 0.815 116 A HN 0.322 nan 8.150 nan 0.000 0.443 117 R N -0.324 119.924 120.500 -0.421 0.000 2.092 117 R HA -0.076 4.264 4.340 -0.001 0.000 0.231 117 R C 1.972 178.041 176.300 -0.385 0.000 1.119 117 R CA 2.012 57.794 56.100 -0.530 0.000 0.970 117 R CB -1.401 28.308 30.300 -0.985 0.000 0.864 117 R HN 0.517 nan 8.270 nan 0.000 0.440 118 C N 0.406 119.506 119.300 -0.334 0.000 2.413 118 C HA -0.079 4.381 4.460 -0.001 0.000 0.276 118 C C 2.508 177.505 174.990 0.010 0.000 1.236 118 C CA 1.247 60.225 59.018 -0.066 0.000 1.735 118 C CB -0.817 26.871 27.740 -0.086 0.000 2.031 118 C HN 0.672 nan 8.230 nan 0.000 0.474 119 E N 0.863 121.068 120.200 0.008 0.000 2.077 119 E HA -0.280 4.069 4.350 -0.001 0.000 0.193 119 E C 2.287 178.909 176.600 0.035 0.000 0.989 119 E CA 1.527 57.967 56.400 0.067 0.000 0.800 119 E CB -0.286 29.494 29.700 0.134 0.000 0.746 119 E HN 0.843 nan 8.360 nan 0.000 0.452 120 Q N -0.146 119.649 119.800 -0.009 0.000 2.291 120 Q HA -0.061 4.279 4.340 -0.001 0.000 0.205 120 Q C 1.930 177.931 176.000 0.002 0.000 0.970 120 Q CA 1.147 56.944 55.803 -0.010 0.000 0.876 120 Q CB 0.100 28.812 28.738 -0.043 0.000 0.935 120 Q HN 0.185 nan 8.270 nan 0.000 0.455 121 V N 0.298 120.222 119.914 0.017 0.000 3.235 121 V HA 0.167 4.286 4.120 -0.001 0.000 0.259 121 V C 1.263 177.388 176.094 0.051 0.000 1.133 121 V CA 1.305 63.639 62.300 0.056 0.000 1.128 121 V CB 0.374 32.287 31.823 0.150 0.000 0.757 121 V HN 0.743 nan 8.190 nan 0.000 0.469 122 G N -0.399 108.430 108.800 0.048 0.000 2.148 122 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.203 122 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.203 122 G C 0.157 175.087 174.900 0.050 0.000 0.993 122 G CA 0.063 45.189 45.100 0.043 0.000 0.661 122 G HN 0.335 nan 8.290 nan 0.000 0.518 123 V N 1.084 121.040 119.914 0.069 0.000 2.843 123 V HA 0.246 4.365 4.120 -0.001 0.000 0.305 123 V C 1.149 177.317 176.094 0.123 0.000 1.065 123 V CA 0.881 63.232 62.300 0.085 0.000 1.116 123 V CB 1.345 33.223 31.823 0.092 0.000 0.968 123 V HN 0.333 nan 8.190 nan 0.000 0.487 124 D N 1.129 121.622 120.400 0.154 0.000 2.380 124 D HA 0.109 4.749 4.640 -0.001 0.000 0.212 124 D C 0.671 177.208 176.300 0.395 0.000 1.021 124 D CA 0.768 54.909 54.000 0.234 0.000 0.884 124 D CB 0.953 41.818 40.800 0.109 0.000 1.001 124 D HN 0.672 nan 8.370 nan 0.000 0.506 125 S N -0.409 115.530 115.700 0.398 0.000 2.607 125 S HA 0.622 5.091 4.470 -0.001 0.000 0.273 125 S C -1.081 173.685 174.600 0.277 0.000 1.148 125 S CA -0.725 57.678 58.200 0.338 0.000 0.833 125 S CB 2.645 66.030 63.200 0.309 0.000 1.130 125 S HN -0.164 nan 8.310 nan 0.000 0.470 126 V N 1.706 121.765 119.914 0.242 0.000 2.668 126 V HA 0.550 4.669 4.120 -0.001 0.000 0.304 126 V C -1.085 175.068 176.094 0.098 0.000 1.071 126 V CA -0.617 61.815 62.300 0.220 0.000 0.894 126 V CB 1.634 33.664 31.823 0.345 0.000 1.008 126 V HN 0.941 nan 8.190 nan 0.000 0.425 127 L N 5.882 127.119 121.223 0.024 0.000 2.298 127 L HA 0.683 5.023 4.340 -0.001 0.000 0.284 127 L C -0.927 175.825 176.870 -0.197 0.000 1.013 127 L CA -0.534 54.240 54.840 -0.110 0.000 0.824 127 L CB 1.604 43.619 42.059 -0.075 0.000 1.221 127 L HN 0.500 nan 8.230 nan 0.000 0.418 128 V N 6.012 125.748 119.914 -0.297 0.000 2.334 128 V HA 0.253 4.373 4.120 -0.001 0.000 0.267 128 V C 1.260 177.079 176.094 -0.458 0.000 1.040 128 V CA 0.208 62.266 62.300 -0.404 0.000 0.866 128 V CB 0.668 32.181 31.823 -0.517 0.000 1.019 128 V HN 1.013 nan 8.190 nan 0.000 0.468 129 A N 4.380 126.874 122.820 -0.543 0.000 1.917 129 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 129 A C 1.523 178.901 177.584 -0.344 0.000 1.182 129 A CA 2.133 53.861 52.037 -0.515 0.000 0.633 129 A CB -0.285 18.220 19.000 -0.826 0.000 0.819 129 A HN 0.920 nan 8.150 nan 0.000 0.448 130 D N -1.025 119.193 120.400 -0.304 0.000 2.491 130 D HA 0.268 4.908 4.640 -0.001 0.000 0.228 130 D C -0.435 175.727 176.300 -0.231 0.000 1.183 130 D CA -0.184 53.721 54.000 -0.160 0.000 0.827 130 D CB -0.194 40.607 40.800 0.001 0.000 0.989 130 D HN 0.066 nan 8.370 nan 0.000 0.494 131 V N 2.675 122.384 119.914 -0.342 0.000 2.325 131 V HA 0.323 4.443 4.120 -0.001 0.000 0.280 131 V C -2.004 173.912 176.094 -0.297 0.000 1.016 131 V CA -1.288 60.770 62.300 -0.402 0.000 0.818 131 V CB 1.757 33.120 31.823 -0.767 0.000 1.019 131 V HN 0.138 nan 8.190 nan 0.000 0.434 132 P HA 0.202 nan 4.420 nan 0.000 0.277 132 P C 1.288 178.575 177.300 -0.022 0.000 1.271 132 P CA -0.189 62.859 63.100 -0.087 0.000 0.795 132 P CB 1.587 33.262 31.700 -0.042 0.000 1.101 133 V N -1.471 118.508 119.914 0.108 0.000 2.469 133 V HA -0.254 3.866 4.120 -0.001 0.000 0.251 133 V C 1.956 178.133 176.094 0.139 0.000 1.064 133 V CA 2.021 64.483 62.300 0.269 0.000 1.066 133 V CB -1.727 30.301 31.823 0.343 0.000 0.667 133 V HN 0.353 nan 8.190 nan 0.000 0.461 134 E N 0.717 120.965 120.200 0.080 0.000 2.160 134 E HA -0.128 4.221 4.350 -0.001 0.000 0.195 134 E C 2.050 178.673 176.600 0.038 0.000 0.991 134 E CA 1.555 57.986 56.400 0.052 0.000 0.810 134 E CB -0.202 29.518 29.700 0.034 0.000 0.742 134 E HN 0.720 nan 8.360 nan 0.000 0.466 135 E N -0.811 119.406 120.200 0.029 0.000 2.526 135 E HA 0.089 4.439 4.350 -0.001 0.000 0.208 135 E C 1.410 178.083 176.600 0.122 0.000 0.997 135 E CA 0.358 56.791 56.400 0.054 0.000 0.961 135 E CB 0.619 30.332 29.700 0.021 0.000 1.030 135 E HN 0.235 nan 8.360 nan 0.000 0.483 136 S N 0.609 116.356 115.700 0.078 0.000 2.447 136 S HA -0.049 4.421 4.470 -0.001 0.000 0.233 136 S C 2.195 176.899 174.600 0.174 0.000 1.006 136 S CA 0.733 59.005 58.200 0.121 0.000 0.957 136 S CB -0.070 63.194 63.200 0.107 0.000 0.773 136 S HN 0.198 nan 8.310 nan 0.000 0.507 137 A N 3.641 126.494 122.820 0.054 0.000 1.893 137 A HA -0.151 4.168 4.320 -0.001 0.000 0.222 137 A C 0.235 177.823 177.584 0.007 0.000 1.309 137 A CA 2.266 54.293 52.037 -0.016 0.000 0.681 137 A CB -2.162 16.820 19.000 -0.030 0.000 0.842 137 A HN 0.569 nan 8.150 nan 0.000 0.468 138 P HA -0.107 nan 4.420 nan 0.000 0.216 138 P C 1.036 178.214 177.300 -0.203 0.000 1.150 138 P CA 1.228 64.249 63.100 -0.133 0.000 0.837 138 P CB -0.171 31.388 31.700 -0.235 0.000 0.786 139 F N 0.360 120.301 119.950 -0.015 0.000 2.128 139 F HA -0.063 4.464 4.527 -0.001 0.000 0.295 139 F C 2.571 178.235 175.800 -0.227 0.000 1.100 139 F CA 1.085 59.062 58.000 -0.038 0.000 1.260 139 F CB -1.041 37.979 39.000 0.034 0.000 1.009 139 F HN -0.166 nan 8.300 nan 0.000 0.476 140 R N 0.650 121.196 120.500 0.077 0.000 2.115 140 R HA -0.143 4.196 4.340 -0.001 0.000 0.230 140 R C 1.740 178.005 176.300 -0.058 0.000 1.111 140 R CA 1.528 57.647 56.100 0.031 0.000 0.976 140 R CB -0.949 29.462 30.300 0.184 0.000 0.870 140 R HN 0.339 nan 8.270 nan 0.000 0.445 141 Q N 1.051 120.808 119.800 -0.072 0.000 2.046 141 Q HA -0.011 4.329 4.340 -0.001 0.000 0.200 141 Q C 2.408 178.343 176.000 -0.108 0.000 0.975 141 Q CA 1.656 57.415 55.803 -0.072 0.000 0.836 141 Q CB -0.150 28.555 28.738 -0.057 0.000 0.896 141 Q HN 0.516 nan 8.270 nan 0.000 0.428 142 A N 1.132 123.845 122.820 -0.179 0.000 1.933 142 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 142 A C 2.285 179.724 177.584 -0.242 0.000 1.175 142 A CA 1.564 53.515 52.037 -0.143 0.000 0.628 142 A CB -0.850 18.070 19.000 -0.133 0.000 0.814 142 A HN 0.393 nan 8.150 nan 0.000 0.444 143 A N -0.010 122.401 122.820 -0.681 0.000 1.865 143 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 143 A C 2.161 179.726 177.584 -0.032 0.000 1.191 143 A CA 1.586 53.354 52.037 -0.449 0.000 0.623 143 A CB -0.729 18.071 19.000 -0.334 0.000 0.826 143 A HN 0.475 nan 8.150 nan 0.000 0.444 144 L N -1.104 120.095 121.223 -0.039 0.000 2.083 144 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 144 L C 2.804 179.665 176.870 -0.015 0.000 1.083 144 L CA 1.329 56.174 54.840 0.009 0.000 0.752 144 L CB -0.500 41.565 42.059 0.009 0.000 0.899 144 L HN 0.369 nan 8.230 nan 0.000 0.433 145 R N -0.678 119.784 120.500 -0.063 0.000 2.152 145 R HA -0.122 4.217 4.340 -0.001 0.000 0.232 145 R C 0.873 176.967 176.300 -0.343 0.000 1.117 145 R CA 1.013 56.992 56.100 -0.202 0.000 0.981 145 R CB -0.193 29.940 30.300 -0.278 0.000 0.870 145 R HN 0.495 nan 8.270 nan 0.000 0.451 146 H N -0.185 118.906 119.070 0.035 0.000 2.469 146 H HA 0.238 4.794 4.556 -0.001 0.000 0.286 146 H C -0.326 175.051 175.328 0.082 0.000 1.106 146 H CA -0.454 55.634 56.048 0.067 0.000 1.055 146 H CB 0.184 30.012 29.762 0.109 0.000 1.618 146 H HN 0.084 nan 8.280 nan 0.000 0.559 147 N N 1.027 119.800 118.700 0.123 0.000 2.721 147 N HA -0.159 4.581 4.740 -0.001 0.000 0.249 147 N C -0.863 174.748 175.510 0.168 0.000 1.072 147 N CA 0.615 53.738 53.050 0.121 0.000 0.710 147 N CB -0.922 37.625 38.487 0.100 0.000 0.993 147 N HN 0.363 nan 8.380 nan 0.000 0.547 148 I N 0.209 120.899 120.570 0.200 0.000 2.441 148 I HA 0.428 4.598 4.170 -0.001 0.000 0.295 148 I C 0.884 177.128 176.117 0.211 0.000 0.994 148 I CA -1.201 60.248 61.300 0.249 0.000 1.144 148 I CB 1.500 39.725 38.000 0.375 0.000 1.314 148 I HN 0.068 nan 8.210 nan 0.000 0.445 149 A N 9.181 132.135 122.820 0.223 0.000 2.362 149 A HA 0.571 4.890 4.320 -0.001 0.000 0.276 149 A C -2.322 175.344 177.584 0.135 0.000 1.153 149 A CA -1.127 51.007 52.037 0.161 0.000 0.813 149 A CB -0.219 18.857 19.000 0.128 0.000 1.081 149 A HN 0.431 nan 8.150 nan 0.000 0.507 150 P HA 0.266 nan 4.420 nan 0.000 0.292 150 P C -0.679 176.640 177.300 0.031 0.000 1.326 150 P CA -0.200 62.956 63.100 0.093 0.000 0.787 150 P CB 1.000 32.792 31.700 0.154 0.000 0.903 151 I N 4.948 125.434 120.570 -0.139 0.000 2.352 151 I HA 0.259 4.428 4.170 -0.001 0.000 0.290 151 I C 0.649 176.595 176.117 -0.286 0.000 1.036 151 I CA -0.373 60.786 61.300 -0.235 0.000 1.336 151 I CB -0.701 37.088 38.000 -0.352 0.000 1.407 151 I HN 0.250 nan 8.210 nan 0.000 0.497 152 F N 5.978 125.860 119.950 -0.113 0.000 2.470 152 F HA 0.500 5.026 4.527 -0.001 0.000 0.329 152 F C 0.271 176.054 175.800 -0.029 0.000 1.072 152 F CA -0.799 57.168 58.000 -0.055 0.000 0.989 152 F CB 1.563 40.561 39.000 -0.002 0.000 1.193 152 F HN 0.164 nan 8.300 nan 0.000 0.481 153 I N 2.132 122.764 120.570 0.103 0.000 2.354 153 I HA 0.218 4.388 4.170 -0.001 0.000 0.292 153 I C -0.610 175.558 176.117 0.084 0.000 0.989 153 I CA -0.527 60.806 61.300 0.055 0.000 1.188 153 I CB 1.406 39.335 38.000 -0.119 0.000 1.342 153 I HN 0.477 nan 8.210 nan 0.000 0.457 154 C N 9.905 129.263 119.300 0.096 0.000 2.225 154 C HA 0.592 5.051 4.460 -0.001 0.000 0.323 154 C C -2.066 172.944 174.990 0.035 0.000 1.164 154 C CA -1.837 57.221 59.018 0.068 0.000 1.565 154 C CB -0.240 27.543 27.740 0.072 0.000 2.124 154 C HN 0.581 nan 8.230 nan 0.000 0.461 155 P HA 0.253 nan 4.420 nan 0.000 0.274 155 P C -2.131 175.177 177.300 0.014 0.000 1.246 155 P CA -0.960 62.134 63.100 -0.011 0.000 0.795 155 P CB 0.545 32.236 31.700 -0.015 0.000 1.006 156 P HA -0.124 nan 4.420 nan 0.000 0.223 156 P C 0.698 178.024 177.300 0.042 0.000 1.151 156 P CA 1.503 64.623 63.100 0.033 0.000 0.787 156 P CB -0.277 31.442 31.700 0.031 0.000 0.788 157 N N -0.894 117.826 118.700 0.034 0.000 2.236 157 N HA 0.236 4.975 4.740 -0.001 0.000 0.196 157 N C 0.422 175.956 175.510 0.041 0.000 1.114 157 N CA -0.428 52.645 53.050 0.037 0.000 0.859 157 N CB -0.004 38.500 38.487 0.028 0.000 0.982 157 N HN -0.115 nan 8.380 nan 0.000 0.493 158 A N 2.167 125.013 122.820 0.043 0.000 2.591 158 A HA -0.035 4.284 4.320 -0.001 0.000 0.244 158 A C 0.151 177.769 177.584 0.055 0.000 1.031 158 A CA 0.193 52.257 52.037 0.045 0.000 0.767 158 A CB -0.085 18.944 19.000 0.048 0.000 0.942 158 A HN 0.619 nan 8.150 nan 0.000 0.514 159 D N 1.579 122.006 120.400 0.045 0.000 2.451 159 D HA 0.177 4.817 4.640 -0.001 0.000 0.259 159 D C 0.678 177.008 176.300 0.050 0.000 1.201 159 D CA -0.198 53.831 54.000 0.048 0.000 1.028 159 D CB 0.210 41.029 40.800 0.032 0.000 1.095 159 D HN 0.450 nan 8.370 nan 0.000 0.539 160 D N -0.832 119.601 120.400 0.055 0.000 2.116 160 D HA -0.206 4.434 4.640 -0.001 0.000 0.193 160 D C 1.027 177.310 176.300 -0.029 0.000 0.998 160 D CA 1.567 55.599 54.000 0.054 0.000 0.836 160 D CB -0.085 40.750 40.800 0.059 0.000 0.951 160 D HN 0.390 nan 8.370 nan 0.000 0.449 161 D N -0.719 119.659 120.400 -0.037 0.000 2.104 161 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 161 D C 1.870 178.125 176.300 -0.075 0.000 0.994 161 D CA 0.665 54.623 54.000 -0.071 0.000 0.830 161 D CB -0.306 40.472 40.800 -0.038 0.000 0.959 161 D HN 0.185 nan 8.370 nan 0.000 0.452 162 L N 0.305 121.511 121.223 -0.028 0.000 2.046 162 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 162 L C 1.959 178.811 176.870 -0.031 0.000 1.077 162 L CA 1.407 56.240 54.840 -0.011 0.000 0.747 162 L CB -0.549 41.523 42.059 0.022 0.000 0.896 162 L HN 0.101 nan 8.230 nan 0.000 0.432 163 L N -0.857 120.360 121.223 -0.010 0.000 2.042 163 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 163 L C 2.761 179.582 176.870 -0.081 0.000 1.076 163 L CA 1.522 56.378 54.840 0.026 0.000 0.749 163 L CB -0.492 41.657 42.059 0.151 0.000 0.893 163 L HN 0.249 nan 8.230 nan 0.000 0.432 164 R N -0.627 119.710 120.500 -0.271 0.000 2.092 164 R HA -0.160 4.179 4.340 -0.001 0.000 0.231 164 R C 2.338 178.403 176.300 -0.391 0.000 1.119 164 R CA 1.241 57.056 56.100 -0.476 0.000 0.970 164 R CB -0.229 29.742 30.300 -0.547 0.000 0.864 164 R HN 0.495 nan 8.270 nan 0.000 0.440 165 Q N -0.026 119.578 119.800 -0.327 0.000 2.046 165 Q HA -0.096 4.243 4.340 -0.001 0.000 0.200 165 Q C 2.223 177.949 176.000 -0.456 0.000 0.975 165 Q CA 1.374 56.908 55.803 -0.448 0.000 0.836 165 Q CB 0.011 28.656 28.738 -0.154 0.000 0.896 165 Q HN 0.147 nan 8.270 nan 0.000 0.428 166 V N 1.124 120.895 119.914 -0.238 0.000 2.392 166 V HA -0.292 3.827 4.120 -0.001 0.000 0.249 166 V C 2.226 178.190 176.094 -0.216 0.000 1.059 166 V CA 1.846 64.024 62.300 -0.203 0.000 1.051 166 V CB -0.914 30.909 31.823 0.001 0.000 0.658 166 V HN 0.395 nan 8.190 nan 0.000 0.455 167 A N 0.516 123.234 122.820 -0.171 0.000 1.898 167 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 167 A C 2.513 179.996 177.584 -0.168 0.000 1.181 167 A CA 2.140 54.116 52.037 -0.101 0.000 0.620 167 A CB -0.563 18.440 19.000 0.005 0.000 0.819 167 A HN 0.677 nan 8.150 nan 0.000 0.442 168 S N -1.848 113.654 115.700 -0.329 0.000 2.425 168 S HA -0.031 4.438 4.470 -0.001 0.000 0.225 168 S C 1.809 176.229 174.600 -0.300 0.000 1.024 168 S CA 0.956 58.948 58.200 -0.346 0.000 0.951 168 S CB -0.619 62.287 63.200 -0.490 0.000 0.796 168 S HN 0.482 nan 8.310 nan 0.000 0.498 169 Y N 2.843 122.913 120.300 -0.384 0.000 2.314 169 Y HA 0.395 4.945 4.550 -0.001 0.000 0.294 169 Y C 1.971 177.642 175.900 -0.381 0.000 1.119 169 Y CA -0.688 57.112 58.100 -0.500 0.000 1.179 169 Y CB -1.205 36.654 38.460 -1.002 0.000 1.025 169 Y HN 0.372 nan 8.280 nan 0.000 0.541 170 G N 0.385 109.040 108.800 -0.243 0.000 2.606 170 G HA2 0.434 4.393 3.960 -0.001 0.000 0.252 170 G HA3 0.434 4.393 3.960 -0.001 0.000 0.252 170 G C -0.580 174.373 174.900 0.089 0.000 1.206 170 G CA -0.151 45.025 45.100 0.125 0.000 0.861 170 G HN 0.083 nan 8.290 nan 0.000 0.561 171 R N -1.678 118.877 120.500 0.093 0.000 2.734 171 R HA 0.619 4.959 4.340 -0.001 0.000 0.271 171 R C 0.834 177.124 176.300 -0.018 0.000 1.021 171 R CA 0.647 56.784 56.100 0.061 0.000 0.893 171 R CB 1.383 31.743 30.300 0.099 0.000 1.244 171 R HN 1.424 nan 8.270 nan 0.000 0.464 172 G N 0.366 109.189 108.800 0.038 0.000 5.452 172 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.310 172 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.310 172 G C -0.799 174.130 174.900 0.048 0.000 1.392 172 G CA 1.095 46.156 45.100 -0.064 0.000 0.942 172 G HN 1.071 nan 8.290 nan 0.000 0.776 173 Y N -1.138 119.068 120.300 -0.156 0.000 2.592 173 Y HA 0.722 5.272 4.550 -0.001 0.000 0.334 173 Y C -0.474 175.412 175.900 -0.024 0.000 1.136 173 Y CA -0.579 57.478 58.100 -0.072 0.000 1.042 173 Y CB 0.740 39.206 38.460 0.009 0.000 1.325 173 Y HN 0.325 nan 8.280 nan 0.000 0.457 174 T N 2.999 117.619 114.554 0.110 0.000 2.767 174 T HA 0.200 4.550 4.350 -0.001 0.000 0.288 174 T C -1.407 173.430 174.700 0.229 0.000 0.963 174 T CA -0.236 61.915 62.100 0.085 0.000 1.019 174 T CB 0.200 69.102 68.868 0.057 0.000 0.923 174 T HN 0.572 nan 8.240 nan 0.000 0.468 175 Y N 4.003 124.365 120.300 0.103 0.000 2.486 175 Y HA 0.407 4.956 4.550 -0.001 0.000 0.348 175 Y C -0.371 175.564 175.900 0.057 0.000 1.000 175 Y CA -1.241 56.963 58.100 0.172 0.000 1.253 175 Y CB 0.274 38.795 38.460 0.102 0.000 1.140 175 Y HN 0.443 nan 8.280 nan 0.000 0.526 176 L N 7.730 128.969 121.223 0.027 0.000 2.259 176 L HA 0.371 4.710 4.340 -0.001 0.000 0.288 176 L C -1.030 175.871 176.870 0.051 0.000 1.051 176 L CA -0.142 54.723 54.840 0.042 0.000 0.824 176 L CB 0.133 42.183 42.059 -0.015 0.000 1.206 176 L HN 0.579 nan 8.230 nan 0.000 0.429 177 L N 4.343 125.611 121.223 0.075 0.000 2.455 177 L HA 0.123 4.462 4.340 -0.001 0.000 0.272 177 L C 1.427 178.290 176.870 -0.012 0.000 1.174 177 L CA 0.026 54.831 54.840 -0.058 0.000 0.869 177 L CB 0.973 42.892 42.059 -0.233 0.000 1.130 177 L HN 0.753 nan 8.230 nan 0.000 0.474 178 S N 2.887 118.614 115.700 0.046 0.000 2.436 178 S HA 0.007 4.476 4.470 -0.001 0.000 0.228 178 S C 0.422 175.071 174.600 0.082 0.000 1.014 178 S CA 0.610 58.861 58.200 0.085 0.000 0.950 178 S CB -0.003 63.286 63.200 0.148 0.000 0.784 178 S HN 0.752 nan 8.310 nan 0.000 0.504 179 R N -0.099 120.452 120.500 0.085 0.000 2.764 179 R HA 0.484 4.824 4.340 -0.001 0.000 0.276 179 R C -0.852 175.495 176.300 0.078 0.000 1.021 179 R CA -0.752 55.401 56.100 0.089 0.000 0.870 179 R CB 0.470 30.846 30.300 0.128 0.000 1.293 179 R HN 0.095 nan 8.270 nan 0.000 0.469 180 S N -0.725 115.024 115.700 0.082 0.000 2.671 180 S HA 0.819 5.289 4.470 -0.001 0.000 0.272 180 S C 0.798 175.485 174.600 0.146 0.000 1.174 180 S CA 0.162 58.409 58.200 0.078 0.000 1.004 180 S CB 0.880 64.112 63.200 0.054 0.000 1.077 180 S HN 1.522 nan 8.310 nan 0.000 0.553 181 G N -0.985 107.896 108.800 0.135 0.000 2.587 181 G HA2 0.045 4.005 3.960 -0.001 0.000 0.212 181 G HA3 0.045 4.005 3.960 -0.001 0.000 0.212 181 G C -0.240 174.794 174.900 0.223 0.000 1.327 181 G CA -0.076 45.109 45.100 0.143 0.000 0.898 181 G HN 2.066 nan 8.290 nan 0.000 0.551 182 V N -2.752 117.239 119.914 0.129 0.000 3.234 182 V HA 0.944 5.063 4.120 -0.001 0.000 0.317 182 V C 1.190 177.118 176.094 -0.277 0.000 1.147 182 V CA 0.363 62.688 62.300 0.040 0.000 1.037 182 V CB 1.089 32.911 31.823 -0.001 0.000 1.148 182 V HN 2.327 nan 8.190 nan 0.000 0.455 183 T N -0.921 113.296 114.554 -0.562 0.000 2.932 183 T HA 0.634 4.983 4.350 -0.001 0.000 0.312 183 T C 0.304 174.790 174.700 -0.358 0.000 1.071 183 T CA 0.505 62.141 62.100 -0.774 0.000 1.128 183 T CB 0.354 68.830 68.868 -0.653 0.000 0.984 183 T HN 2.355 nan 8.240 nan 0.000 0.549 195 H N 1.359 120.489 119.070 0.100 0.000 2.415 195 H HA 0.125 4.680 4.556 -0.002 0.000 0.297 195 H C 1.933 177.266 175.328 0.009 0.000 1.048 195 H CA 1.630 57.683 56.048 0.008 0.000 1.365 195 H CB 0.107 29.867 29.762 -0.003 0.000 1.421 195 H HN 0.280 nan 8.280 nan 0.000 0.533 196 L N -0.120 121.097 121.223 -0.009 0.000 2.141 196 L HA -0.113 4.226 4.340 -0.001 0.000 0.209 196 L C 2.295 179.114 176.870 -0.085 0.000 1.094 196 L CA 1.001 55.803 54.840 -0.062 0.000 0.763 196 L CB -0.338 41.739 42.059 0.030 0.000 0.908 196 L HN 0.328 nan 8.230 nan 0.000 0.437 197 I N -0.231 120.315 120.570 -0.040 0.000 2.286 197 I HA -0.294 3.875 4.170 -0.001 0.000 0.248 197 I C 2.597 178.653 176.117 -0.101 0.000 1.115 197 I CA 1.430 62.703 61.300 -0.046 0.000 1.392 197 I CB -0.247 37.754 38.000 0.002 0.000 1.065 197 I HN 0.347 nan 8.210 nan 0.000 0.418 198 E N 0.947 121.063 120.200 -0.140 0.000 2.107 198 E HA -0.234 4.116 4.350 -0.001 0.000 0.191 198 E C 2.086 178.517 176.600 -0.281 0.000 0.982 198 E CA 0.981 57.268 56.400 -0.188 0.000 0.809 198 E CB 0.217 29.808 29.700 -0.182 0.000 0.756 198 E HN 0.191 nan 8.360 nan 0.000 0.459 199 K N 0.401 120.589 120.400 -0.355 0.000 2.057 199 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 199 K C 2.022 178.384 176.600 -0.397 0.000 1.050 199 K CA 0.791 56.809 56.287 -0.448 0.000 0.935 199 K CB -0.121 32.182 32.500 -0.329 0.000 0.715 199 K HN 0.103 nan 8.250 nan 0.000 0.439 200 L N 0.510 121.631 121.223 -0.170 0.000 2.042 200 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 200 L C 2.149 178.958 176.870 -0.101 0.000 1.076 200 L CA 1.518 56.323 54.840 -0.058 0.000 0.749 200 L CB -0.328 41.709 42.059 -0.036 0.000 0.893 200 L HN 0.154 nan 8.230 nan 0.000 0.432 201 K N -0.363 119.940 120.400 -0.162 0.000 2.097 201 K HA -0.215 4.105 4.320 -0.001 0.000 0.205 201 K C 2.029 178.490 176.600 -0.232 0.000 1.050 201 K CA 1.158 57.336 56.287 -0.183 0.000 0.938 201 K CB -0.094 32.302 32.500 -0.173 0.000 0.718 201 K HN 0.303 nan 8.250 nan 0.000 0.442 202 E N 0.115 120.134 120.200 -0.301 0.000 2.153 202 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 202 E C 0.620 177.131 176.600 -0.149 0.000 0.988 202 E CA 1.019 57.222 56.400 -0.328 0.000 0.811 202 E CB 0.162 29.532 29.700 -0.551 0.000 0.746 202 E HN 0.324 nan 8.360 nan 0.000 0.466 203 Y N -0.419 119.900 120.300 0.032 0.000 2.532 203 Y HA 0.147 4.697 4.550 -0.001 0.000 0.283 203 Y C -0.239 175.765 175.900 0.172 0.000 1.181 203 Y CA 0.125 58.275 58.100 0.083 0.000 1.256 203 Y CB -0.441 38.008 38.460 -0.017 0.000 1.112 203 Y HN 0.118 nan 8.280 nan 0.000 0.521 204 H N -1.563 117.530 119.070 0.037 0.000 2.791 204 H HA -0.115 4.440 4.556 -0.001 0.000 0.302 204 H C 0.753 176.080 175.328 -0.003 0.000 1.198 204 H CA -0.196 55.855 56.048 0.005 0.000 1.145 204 H CB -1.444 28.322 29.762 0.007 0.000 1.385 204 H HN 0.401 nan 8.280 nan 0.000 0.409 205 A N 0.124 122.987 122.820 0.072 0.000 2.346 205 A HA 0.716 5.035 4.320 -0.001 0.000 0.252 205 A C 1.032 178.612 177.584 -0.008 0.000 1.089 205 A CA -0.024 52.030 52.037 0.028 0.000 0.797 205 A CB 0.364 19.377 19.000 0.022 0.000 1.047 205 A HN 0.819 nan 8.150 nan 0.000 0.494 206 A N 1.415 124.229 122.820 -0.009 0.000 2.466 206 A HA 0.516 4.836 4.320 -0.001 0.000 0.238 206 A C -2.263 175.261 177.584 -0.099 0.000 1.074 206 A CA -1.022 51.000 52.037 -0.026 0.000 0.774 206 A CB -0.840 18.162 19.000 0.003 0.000 1.015 206 A HN 0.614 nan 8.150 nan 0.000 0.498 207 P HA 0.133 nan 4.420 nan 0.000 0.261 207 P C -0.359 176.777 177.300 -0.272 0.000 1.173 207 P CA 0.846 63.679 63.100 -0.444 0.000 0.760 207 P CB 0.406 31.399 31.700 -1.178 0.000 0.783 208 A N 3.840 126.550 122.820 -0.183 0.000 2.363 208 A HA 0.452 4.771 4.320 -0.001 0.000 0.270 208 A C -0.684 176.851 177.584 -0.081 0.000 1.121 208 A CA -0.037 51.956 52.037 -0.073 0.000 0.800 208 A CB -0.233 18.732 19.000 -0.058 0.000 1.052 208 A HN 0.458 nan 8.150 nan 0.000 0.493 209 L N 1.868 123.059 121.223 -0.053 0.000 2.343 209 L HA 0.343 4.683 4.340 -0.001 0.000 0.278 209 L C 0.164 176.882 176.870 -0.254 0.000 0.996 209 L CA 0.084 54.824 54.840 -0.167 0.000 0.831 209 L CB 1.691 43.531 42.059 -0.366 0.000 1.232 209 L HN 0.878 nan 8.230 nan 0.000 0.413 210 Q N 1.830 121.526 119.800 -0.174 0.000 2.286 210 Q HA 0.632 4.972 4.340 -0.001 0.000 0.257 210 Q C -0.383 175.516 176.000 -0.168 0.000 0.941 210 Q CA -0.200 55.513 55.803 -0.150 0.000 0.912 210 Q CB 1.172 29.878 28.738 -0.053 0.000 1.192 210 Q HN 0.839 nan 8.270 nan 0.000 0.410 211 G N 2.012 110.730 108.800 -0.136 0.000 2.672 211 G HA2 0.695 4.654 3.960 -0.001 0.000 0.292 211 G HA3 0.695 4.654 3.960 -0.001 0.000 0.292 211 G C -1.606 173.596 174.900 0.504 0.000 1.375 211 G CA -0.479 44.698 45.100 0.129 0.000 0.890 211 G HN 0.595 nan 8.290 nan 0.000 0.476 212 F N -0.741 119.301 119.950 0.152 0.000 2.161 212 F HA 0.143 4.669 4.527 -0.001 0.000 0.526 212 F C 1.175 177.024 175.800 0.083 0.000 1.294 212 F CA 0.776 58.845 58.000 0.114 0.000 1.685 212 F CB -0.850 38.223 39.000 0.123 0.000 2.699 212 F HN 2.063 nan 8.300 nan 0.000 0.723 213 G N 2.009 110.890 108.800 0.137 0.000 2.184 213 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.264 213 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.264 213 G C 0.111 175.083 174.900 0.120 0.000 0.975 213 G CA -0.063 45.101 45.100 0.108 0.000 0.642 213 G HN 0.787 nan 8.290 nan 0.000 0.536 214 I N 2.556 123.216 120.570 0.150 0.000 2.406 214 I HA 0.314 4.483 4.170 -0.001 0.000 0.293 214 I C 1.385 177.628 176.117 0.210 0.000 1.101 214 I CA 1.223 62.620 61.300 0.162 0.000 1.334 214 I CB 0.490 38.596 38.000 0.177 0.000 1.421 214 I HN 0.412 nan 8.210 nan 0.000 0.513 215 S N 2.769 118.587 115.700 0.197 0.000 2.787 215 S HA 0.212 4.681 4.470 -0.001 0.000 0.255 215 S C 0.306 175.097 174.600 0.319 0.000 1.051 215 S CA -0.333 58.036 58.200 0.283 0.000 1.124 215 S CB 0.271 63.566 63.200 0.159 0.000 1.104 215 S HN 0.581 nan 8.310 nan 0.000 0.623 216 S N 0.179 115.982 115.700 0.173 0.000 2.564 216 S HA 0.684 5.153 4.470 -0.001 0.000 0.274 216 S C -2.810 171.777 174.600 -0.023 0.000 1.124 216 S CA -1.263 56.995 58.200 0.096 0.000 0.869 216 S CB 1.571 64.816 63.200 0.075 0.000 1.105 216 S HN -0.112 nan 8.310 nan 0.000 0.472 217 P HA -0.183 nan 4.420 nan 0.000 0.216 217 P C 1.433 178.685 177.300 -0.080 0.000 1.150 217 P CA 1.687 64.700 63.100 -0.146 0.000 0.843 217 P CB -0.030 31.583 31.700 -0.145 0.000 0.787 218 E N 0.008 120.184 120.200 -0.040 0.000 2.204 218 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 218 E C 1.815 178.406 176.600 -0.016 0.000 0.989 218 E CA 0.943 57.328 56.400 -0.025 0.000 0.824 218 E CB -0.766 28.928 29.700 -0.010 0.000 0.756 218 E HN 0.332 nan 8.360 nan 0.000 0.477 219 Q N 0.628 120.426 119.800 -0.004 0.000 2.172 219 Q HA -0.060 4.280 4.340 -0.001 0.000 0.200 219 Q C 2.368 178.371 176.000 0.005 0.000 0.964 219 Q CA 1.345 57.154 55.803 0.010 0.000 0.855 219 Q CB 0.232 28.995 28.738 0.041 0.000 0.918 219 Q HN 0.210 nan 8.270 nan 0.000 0.444 220 V N 0.915 120.825 119.914 -0.008 0.000 2.307 220 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 220 V C 2.399 178.485 176.094 -0.014 0.000 1.045 220 V CA 1.994 64.293 62.300 -0.002 0.000 1.024 220 V CB -0.728 31.067 31.823 -0.047 0.000 0.651 220 V HN 0.449 nan 8.190 nan 0.000 0.449 221 S N 1.339 117.020 115.700 -0.031 0.000 2.382 221 S HA -0.152 4.318 4.470 -0.001 0.000 0.228 221 S C 2.125 176.710 174.600 -0.026 0.000 1.027 221 S CA 1.319 59.502 58.200 -0.027 0.000 0.991 221 S CB -0.630 62.551 63.200 -0.031 0.000 0.823 221 S HN 0.568 nan 8.310 nan 0.000 0.469 222 A N 2.330 125.133 122.820 -0.029 0.000 1.902 222 A HA 0.274 4.594 4.320 -0.001 0.000 0.217 222 A C 2.558 180.102 177.584 -0.067 0.000 1.181 222 A CA 1.805 53.814 52.037 -0.046 0.000 0.623 222 A CB -1.517 17.456 19.000 -0.044 0.000 0.818 222 A HN 0.835 nan 8.150 nan 0.000 0.443 223 A N -0.488 122.304 122.820 -0.047 0.000 1.883 223 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 223 A C 2.237 179.795 177.584 -0.044 0.000 1.186 223 A CA 1.946 53.953 52.037 -0.050 0.000 0.624 223 A CB -1.032 17.956 19.000 -0.019 0.000 0.822 223 A HN 0.432 nan 8.150 nan 0.000 0.444 224 V N -0.137 119.763 119.914 -0.022 0.000 2.343 224 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 224 V C 2.630 178.715 176.094 -0.015 0.000 1.051 224 V CA 2.147 64.440 62.300 -0.011 0.000 1.036 224 V CB -0.826 30.998 31.823 0.002 0.000 0.654 224 V HN 0.499 nan 8.190 nan 0.000 0.451 225 R N -0.023 120.465 120.500 -0.020 0.000 2.081 225 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 225 R C 2.300 178.601 176.300 0.002 0.000 1.131 225 R CA 1.496 57.591 56.100 -0.008 0.000 0.960 225 R CB -0.512 29.782 30.300 -0.010 0.000 0.856 225 R HN 0.533 nan 8.270 nan 0.000 0.436 226 A N -0.523 122.263 122.820 -0.057 0.000 2.172 226 A HA 0.037 4.356 4.320 -0.001 0.000 0.216 226 A C 1.436 179.045 177.584 0.041 0.000 1.154 226 A CA 1.427 53.417 52.037 -0.078 0.000 0.701 226 A CB -0.108 18.679 19.000 -0.355 0.000 0.789 226 A HN 0.539 nan 8.150 nan 0.000 0.465 227 G N -2.860 105.942 108.800 0.004 0.000 2.192 227 G HA2 0.192 4.152 3.960 -0.001 0.000 0.193 227 G HA3 0.192 4.152 3.960 -0.001 0.000 0.193 227 G C 0.388 175.269 174.900 -0.032 0.000 0.999 227 G CA 0.128 45.226 45.100 -0.003 0.000 0.659 227 G HN 1.475 nan 8.290 nan 0.000 0.503 228 A N 0.389 123.186 122.820 -0.038 0.000 2.386 228 A HA 0.800 5.119 4.320 -0.001 0.000 0.248 228 A C 1.653 179.207 177.584 -0.049 0.000 1.082 228 A CA 1.022 53.027 52.037 -0.053 0.000 0.789 228 A CB 0.710 19.681 19.000 -0.049 0.000 1.025 228 A HN 1.683 nan 8.150 nan 0.000 0.490 229 A N 1.019 123.788 122.820 -0.084 0.000 2.167 229 A HA 0.486 4.805 4.320 -0.001 0.000 0.214 229 A C 1.161 178.788 177.584 0.072 0.000 1.151 229 A CA 1.525 53.526 52.037 -0.061 0.000 0.735 229 A CB -0.553 18.253 19.000 -0.324 0.000 0.802 229 A HN 2.300 nan 8.150 nan 0.000 0.467 230 G N -2.978 105.843 108.800 0.036 0.000 2.321 230 G HA2 0.615 4.574 3.960 -0.001 0.000 0.296 230 G HA3 0.615 4.574 3.960 -0.001 0.000 0.296 230 G C -1.348 173.558 174.900 0.009 0.000 1.287 230 G CA 0.031 45.168 45.100 0.062 0.000 0.846 230 G HN 1.219 nan 8.290 nan 0.000 0.508 231 A N -0.778 122.061 122.820 0.032 0.000 2.515 231 A HA 0.842 5.161 4.320 -0.001 0.000 0.298 231 A C -1.028 176.542 177.584 -0.024 0.000 1.059 231 A CA -0.556 51.491 52.037 0.017 0.000 0.698 231 A CB 1.292 20.351 19.000 0.097 0.000 1.289 231 A HN 0.891 nan 8.150 nan 0.000 0.404 232 I N 1.091 121.622 120.570 -0.064 0.000 2.412 232 I HA 0.564 4.733 4.170 -0.001 0.000 0.296 232 I C 0.228 176.387 176.117 0.071 0.000 0.987 232 I CA -0.433 60.820 61.300 -0.079 0.000 1.180 232 I CB 2.121 40.078 38.000 -0.072 0.000 1.340 232 I HN 0.541 nan 8.210 nan 0.000 0.455 233 S N 3.149 118.894 115.700 0.074 0.000 2.672 233 S HA 0.693 5.163 4.470 -0.001 0.000 0.291 233 S C 0.134 174.873 174.600 0.232 0.000 1.145 233 S CA -0.291 58.049 58.200 0.232 0.000 1.013 233 S CB 1.472 64.958 63.200 0.478 0.000 1.017 233 S HN 0.854 nan 8.310 nan 0.000 0.487 234 G N 2.159 111.080 108.800 0.201 0.000 2.732 234 G HA2 0.101 4.060 3.960 -0.001 0.000 0.206 234 G HA3 0.101 4.060 3.960 -0.001 0.000 0.206 234 G C 1.284 176.298 174.900 0.190 0.000 1.253 234 G CA 0.449 45.703 45.100 0.257 0.000 0.796 234 G HN 0.644 nan 8.290 nan 0.000 0.616 235 S N 1.531 117.267 115.700 0.061 0.000 2.374 235 S HA -0.147 4.322 4.470 -0.001 0.000 0.227 235 S C 2.692 177.300 174.600 0.014 0.000 1.037 235 S CA 1.627 59.842 58.200 0.024 0.000 1.024 235 S CB -0.423 62.755 63.200 -0.037 0.000 0.861 235 S HN 0.614 nan 8.310 nan 0.000 0.456 236 A N 1.526 124.363 122.820 0.029 0.000 1.940 236 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 236 A C 2.008 179.470 177.584 -0.204 0.000 1.176 236 A CA 1.211 53.189 52.037 -0.097 0.000 0.631 236 A CB -0.536 18.483 19.000 0.031 0.000 0.814 236 A HN 0.428 nan 8.150 nan 0.000 0.446 237 I N -0.241 120.350 120.570 0.034 0.000 2.233 237 I HA -0.143 4.026 4.170 -0.001 0.000 0.243 237 I C 2.495 178.623 176.117 0.018 0.000 1.093 237 I CA 1.122 62.465 61.300 0.073 0.000 1.380 237 I CB -1.338 36.787 38.000 0.208 0.000 1.067 237 I HN 0.141 nan 8.210 nan 0.000 0.413 238 V N 1.260 121.209 119.914 0.057 0.000 2.407 238 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 238 V C 2.475 178.566 176.094 -0.004 0.000 1.055 238 V CA 1.543 63.870 62.300 0.045 0.000 1.049 238 V CB -0.819 31.064 31.823 0.100 0.000 0.662 238 V HN 0.404 nan 8.190 nan 0.000 0.455 239 K N -0.125 120.252 120.400 -0.038 0.000 2.103 239 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 239 K C 2.025 178.582 176.600 -0.071 0.000 1.048 239 K CA 1.518 57.770 56.287 -0.059 0.000 0.930 239 K CB -0.299 32.148 32.500 -0.089 0.000 0.716 239 K HN 0.425 nan 8.250 nan 0.000 0.444 240 I N 0.917 121.427 120.570 -0.099 0.000 2.315 240 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 240 I C 2.197 178.290 176.117 -0.040 0.000 1.117 240 I CA 1.162 62.411 61.300 -0.086 0.000 1.404 240 I CB -0.247 37.690 38.000 -0.104 0.000 1.071 240 I HN 0.123 nan 8.210 nan 0.000 0.419 241 I N 0.616 121.171 120.570 -0.025 0.000 2.202 241 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 241 I C 2.665 178.774 176.117 -0.013 0.000 1.091 241 I CA 1.477 62.769 61.300 -0.013 0.000 1.368 241 I CB -0.420 37.576 38.000 -0.007 0.000 1.058 241 I HN 0.300 nan 8.210 nan 0.000 0.410 242 E N 2.301 122.493 120.200 -0.014 0.000 2.110 242 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 242 E C 2.029 178.621 176.600 -0.014 0.000 0.988 242 E CA 1.463 57.857 56.400 -0.011 0.000 0.804 242 E CB 0.015 29.709 29.700 -0.010 0.000 0.745 242 E HN 0.557 nan 8.360 nan 0.000 0.458 243 K N -0.730 119.657 120.400 -0.022 0.000 2.432 243 K HA 0.027 4.346 4.320 -0.001 0.000 0.196 243 K C 0.771 177.362 176.600 -0.016 0.000 1.038 243 K CA 0.694 56.969 56.287 -0.021 0.000 0.986 243 K CB 0.200 32.682 32.500 -0.030 0.000 0.782 243 K HN -0.007 nan 8.250 nan 0.000 0.485 244 N N 1.004 119.696 118.700 -0.014 0.000 2.351 244 N HA 0.166 4.906 4.740 -0.001 0.000 0.254 244 N C 0.874 176.380 175.510 -0.006 0.000 1.241 244 N CA -0.060 52.985 53.050 -0.009 0.000 0.883 244 N CB 0.628 39.110 38.487 -0.008 0.000 1.202 244 N HN 0.126 nan 8.380 nan 0.000 0.512 245 L N 0.447 121.666 121.223 -0.006 0.000 2.079 245 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 245 L C 2.343 179.212 176.870 -0.002 0.000 1.081 245 L CA 1.456 56.294 54.840 -0.004 0.000 0.752 245 L CB -0.314 41.744 42.059 -0.003 0.000 0.896 245 L HN 0.173 nan 8.230 nan 0.000 0.433 246 A N -0.694 122.125 122.820 -0.002 0.000 2.119 246 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 246 A C 1.292 178.875 177.584 -0.001 0.000 1.153 246 A CA 1.032 53.068 52.037 -0.001 0.000 0.692 246 A CB -0.234 18.765 19.000 -0.001 0.000 0.799 246 A HN 0.442 nan 8.150 nan 0.000 0.458 247 S N -1.284 114.415 115.700 -0.001 0.000 2.252 247 S HA 0.491 4.961 4.470 -0.001 0.000 0.187 247 S C -2.234 172.367 174.600 0.001 0.000 1.587 247 S CA -1.201 56.999 58.200 0.000 0.000 1.215 247 S CB 1.376 64.576 63.200 0.000 0.000 1.085 247 S HN 0.013 nan 8.310 nan 0.000 0.466 248 P HA -0.204 nan 4.420 nan 0.000 0.214 248 P C 1.560 178.862 177.300 0.004 0.000 1.163 248 P CA 1.233 64.334 63.100 0.002 0.000 0.889 248 P CB 0.176 31.877 31.700 0.002 0.000 0.790 249 K N -0.040 120.363 120.400 0.005 0.000 2.032 249 K HA -0.247 4.073 4.320 -0.001 0.000 0.209 249 K C 2.321 178.925 176.600 0.008 0.000 1.048 249 K CA 1.644 57.935 56.287 0.006 0.000 0.927 249 K CB -0.445 32.059 32.500 0.006 0.000 0.712 249 K HN 0.046 nan 8.250 nan 0.000 0.441 250 Q N 0.360 120.164 119.800 0.006 0.000 2.170 250 Q HA -0.184 4.156 4.340 -0.001 0.000 0.203 250 Q C 2.163 178.169 176.000 0.009 0.000 0.976 250 Q CA 1.501 57.308 55.803 0.007 0.000 0.858 250 Q CB -0.039 28.701 28.738 0.004 0.000 0.907 250 Q HN 0.444 nan 8.270 nan 0.000 0.433 251 M N 0.096 119.700 119.600 0.006 0.000 2.080 251 M HA -0.214 4.265 4.480 -0.001 0.000 0.260 251 M C 1.814 178.124 176.300 0.016 0.000 1.068 251 M CA 1.488 56.792 55.300 0.006 0.000 1.109 251 M CB -0.041 32.560 32.600 0.003 0.000 1.342 251 M HN 0.304 nan 8.290 nan 0.000 0.405 252 L N -0.053 121.180 121.223 0.016 0.000 2.046 252 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 252 L C 2.803 179.691 176.870 0.030 0.000 1.077 252 L CA 1.131 55.985 54.840 0.023 0.000 0.747 252 L CB -1.233 40.837 42.059 0.018 0.000 0.896 252 L HN 0.403 nan 8.230 nan 0.000 0.432 253 A N 0.043 122.878 122.820 0.025 0.000 1.865 253 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 253 A C 2.231 179.838 177.584 0.039 0.000 1.191 253 A CA 1.836 53.889 52.037 0.027 0.000 0.623 253 A CB -0.533 18.479 19.000 0.020 0.000 0.826 253 A HN 0.427 nan 8.150 nan 0.000 0.444 254 E N -0.436 119.786 120.200 0.037 0.000 2.077 254 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 254 E C 2.044 178.699 176.600 0.093 0.000 0.989 254 E CA 1.099 57.530 56.400 0.050 0.000 0.800 254 E CB -0.270 29.443 29.700 0.021 0.000 0.746 254 E HN 0.638 nan 8.360 nan 0.000 0.452 255 L N 0.411 121.685 121.223 0.085 0.000 2.012 255 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 255 L C 2.808 179.767 176.870 0.149 0.000 1.073 255 L CA 1.237 56.157 54.840 0.132 0.000 0.748 255 L CB -0.415 41.697 42.059 0.089 0.000 0.891 255 L HN 0.091 nan 8.230 nan 0.000 0.431 256 R N -0.203 120.352 120.500 0.091 0.000 2.081 256 R HA -0.155 4.185 4.340 -0.001 0.000 0.235 256 R C 2.396 178.733 176.300 0.061 0.000 1.131 256 R CA 1.864 58.004 56.100 0.066 0.000 0.960 256 R CB -0.099 30.226 30.300 0.042 0.000 0.856 256 R HN 0.228 nan 8.270 nan 0.000 0.436 257 S N 0.233 115.976 115.700 0.073 0.000 2.382 257 S HA -0.134 4.335 4.470 -0.001 0.000 0.228 257 S C 1.400 176.047 174.600 0.079 0.000 1.027 257 S CA 1.233 59.469 58.200 0.061 0.000 0.991 257 S CB -0.358 62.881 63.200 0.065 0.000 0.823 257 S HN 0.372 nan 8.310 nan 0.000 0.469 258 F N 2.373 122.312 119.950 -0.018 0.000 2.128 258 F HA -0.045 4.482 4.527 -0.001 0.000 0.295 258 F C 2.142 177.897 175.800 -0.075 0.000 1.100 258 F CA 0.826 58.806 58.000 -0.033 0.000 1.260 258 F CB -0.603 38.401 39.000 0.006 0.000 1.009 258 F HN -0.054 nan 8.300 nan 0.000 0.476 259 V N 0.435 120.330 119.914 -0.031 0.000 2.343 259 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 259 V C 2.664 178.612 176.094 -0.243 0.000 1.051 259 V CA 2.056 64.294 62.300 -0.103 0.000 1.036 259 V CB -1.284 30.634 31.823 0.158 0.000 0.654 259 V HN 0.567 nan 8.190 nan 0.000 0.451 260 S N 1.055 116.675 115.700 -0.134 0.000 2.399 260 S HA -0.146 4.323 4.470 -0.001 0.000 0.231 260 S C 2.066 176.541 174.600 -0.210 0.000 1.022 260 S CA 1.340 59.463 58.200 -0.129 0.000 0.983 260 S CB -0.508 62.654 63.200 -0.063 0.000 0.803 260 S HN 0.575 nan 8.310 nan 0.000 0.480 261 A N 2.327 124.986 122.820 -0.269 0.000 1.873 261 A HA 0.125 4.444 4.320 -0.001 0.000 0.215 261 A C 2.374 179.695 177.584 -0.438 0.000 1.186 261 A CA 1.592 53.456 52.037 -0.289 0.000 0.616 261 A CB -0.621 18.232 19.000 -0.246 0.000 0.823 261 A HN 0.475 nan 8.150 nan 0.000 0.442 262 M N -0.475 118.667 119.600 -0.763 0.000 2.159 262 M HA -0.097 4.382 4.480 -0.001 0.000 0.263 262 M C 2.056 177.871 176.300 -0.808 0.000 1.063 262 M CA 1.879 56.559 55.300 -1.033 0.000 1.110 262 M CB -1.027 30.358 32.600 -2.024 0.000 1.374 262 M HN 0.426 nan 8.290 nan 0.000 0.411 263 K N 1.006 121.025 120.400 -0.634 0.000 2.057 263 K HA 0.043 4.362 4.320 -0.001 0.000 0.206 263 K C 1.892 178.396 176.600 -0.161 0.000 1.050 263 K CA 1.725 57.864 56.287 -0.247 0.000 0.935 263 K CB -0.625 31.825 32.500 -0.083 0.000 0.715 263 K HN 0.180 nan 8.250 nan 0.000 0.439 264 A N 0.672 123.386 122.820 -0.175 0.000 1.940 264 A HA -0.080 4.239 4.320 -0.001 0.000 0.219 264 A C 2.338 179.857 177.584 -0.107 0.000 1.176 264 A CA 2.062 54.029 52.037 -0.116 0.000 0.631 264 A CB -1.032 17.901 19.000 -0.111 0.000 0.814 264 A HN 0.433 nan 8.150 nan 0.000 0.446 265 A N 0.114 122.845 122.820 -0.150 0.000 2.067 265 A HA -0.009 4.310 4.320 -0.001 0.000 0.219 265 A C 2.329 179.868 177.584 -0.075 0.000 1.158 265 A CA 1.939 53.906 52.037 -0.116 0.000 0.661 265 A CB -0.706 18.203 19.000 -0.152 0.000 0.801 265 A HN 1.006 nan 8.150 nan 0.000 0.452 266 S N -0.886 114.774 115.700 -0.066 0.000 2.527 266 S HA 0.028 4.498 4.470 -0.001 0.000 0.222 266 S C 1.809 176.406 174.600 -0.005 0.000 0.985 266 S CA 0.393 58.584 58.200 -0.015 0.000 0.921 266 S CB -0.207 63.009 63.200 0.027 0.000 0.772 266 S HN 0.625 nan 8.310 nan 0.000 0.529 267 R N 1.363 121.852 120.500 -0.019 0.000 2.066 267 R HA 0.503 4.843 4.340 -0.001 0.000 0.224 267 R C 0.894 177.188 176.300 -0.010 0.000 1.122 267 R CA 1.032 57.125 56.100 -0.011 0.000 0.974 267 R CB -0.129 30.160 30.300 -0.017 0.000 0.871 267 R HN 0.523 nan 8.270 nan 0.000 0.435 268 A N 0.000 122.809 122.820 -0.018 0.000 2.254 268 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 268 A CA 0.000 nan 52.037 nan 0.000 0.836 268 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486