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 2cli_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 XXXXHLIEKL 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 0.000 176.461 176.300 0.269 0.000 1.140 1 M CA 0.000 55.491 55.300 0.318 0.000 0.988 1 M CB 0.000 32.726 32.600 0.210 0.000 1.302 2 E N 1.854 122.153 120.200 0.166 0.000 2.114 2 E HA -0.211 4.139 4.350 -0.001 0.000 0.199 2 E C 1.766 178.418 176.600 0.087 0.000 1.008 2 E CA 2.034 58.504 56.400 0.117 0.000 0.810 2 E CB 0.133 29.880 29.700 0.077 0.000 0.739 2 E HN 0.339 nan 8.360 nan 0.000 0.456 3 R N -0.896 119.623 120.500 0.031 0.000 2.096 3 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 3 R C 2.251 178.473 176.300 -0.130 0.000 1.127 3 R CA 1.560 57.608 56.100 -0.087 0.000 0.968 3 R CB -0.366 29.820 30.300 -0.190 0.000 0.861 3 R HN 0.345 nan 8.270 nan 0.000 0.440 4 Y N 1.167 121.488 120.300 0.036 0.000 2.220 4 Y HA -0.134 4.415 4.550 -0.001 0.000 0.291 4 Y C 2.296 178.254 175.900 0.098 0.000 1.129 4 Y CA 1.182 59.286 58.100 0.008 0.000 1.161 4 Y CB -0.210 38.388 38.460 0.230 0.000 0.997 4 Y HN 0.099 nan 8.280 nan 0.000 0.522 5 E N -0.018 120.379 120.200 0.328 0.000 2.038 5 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 5 E C 1.877 178.586 176.600 0.182 0.000 1.000 5 E CA 1.360 57.928 56.400 0.279 0.000 0.803 5 E CB -0.228 29.592 29.700 0.200 0.000 0.750 5 E HN 0.465 nan 8.360 nan 0.000 0.448 6 N N 0.972 119.730 118.700 0.096 0.000 2.069 6 N HA -0.169 4.570 4.740 -0.001 0.000 0.191 6 N C 1.944 177.462 175.510 0.014 0.000 1.031 6 N CA 0.755 53.834 53.050 0.047 0.000 0.852 6 N CB -0.490 38.005 38.487 0.014 0.000 1.018 6 N HN 0.089 nan 8.380 nan 0.000 0.423 7 L N 0.410 121.592 121.223 -0.068 0.000 1.989 7 L HA -0.087 4.252 4.340 -0.001 0.000 0.211 7 L C 1.865 178.672 176.870 -0.106 0.000 1.071 7 L CA 1.636 56.374 54.840 -0.169 0.000 0.749 7 L CB -0.908 40.924 42.059 -0.378 0.000 0.890 7 L HN -0.057 nan 8.230 nan 0.000 0.431 8 F N 0.115 120.118 119.950 0.088 0.000 2.216 8 F HA -0.106 4.421 4.527 -0.001 0.000 0.300 8 F C 2.497 178.331 175.800 0.056 0.000 1.085 8 F CA 1.030 59.077 58.000 0.078 0.000 1.326 8 F CB -1.410 37.651 39.000 0.102 0.000 1.027 8 F HN 0.240 nan 8.300 nan 0.000 0.497 9 A N -0.372 122.579 122.820 0.219 0.000 1.898 9 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 9 A C 2.147 179.787 177.584 0.093 0.000 1.181 9 A CA 1.428 53.548 52.037 0.138 0.000 0.620 9 A CB -0.702 18.362 19.000 0.108 0.000 0.819 9 A HN 0.422 nan 8.150 nan 0.000 0.442 10 Q N -0.335 119.506 119.800 0.068 0.000 2.119 10 Q HA -0.017 4.322 4.340 -0.001 0.000 0.201 10 Q C 2.028 178.055 176.000 0.046 0.000 0.972 10 Q CA 1.296 57.124 55.803 0.041 0.000 0.847 10 Q CB -0.305 28.442 28.738 0.014 0.000 0.903 10 Q HN 0.654 nan 8.270 nan 0.000 0.433 11 L N 0.546 121.808 121.223 0.064 0.000 2.093 11 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 11 L C 2.189 179.108 176.870 0.082 0.000 1.085 11 L CA 1.030 55.914 54.840 0.074 0.000 0.755 11 L CB -0.407 41.718 42.059 0.110 0.000 0.904 11 L HN 0.289 nan 8.230 nan 0.000 0.435 12 N N 0.131 118.892 118.700 0.102 0.000 2.166 12 N HA -0.208 4.531 4.740 -0.001 0.000 0.186 12 N C 1.462 177.003 175.510 0.052 0.000 1.019 12 N CA 1.324 54.420 53.050 0.078 0.000 0.856 12 N CB 0.010 38.547 38.487 0.083 0.000 0.993 12 N HN 0.194 nan 8.380 nan 0.000 0.426 13 D N -0.334 120.095 120.400 0.049 0.000 2.264 13 D HA -0.060 4.579 4.640 -0.001 0.000 0.208 13 D C 1.043 177.359 176.300 0.027 0.000 0.966 13 D CA 0.721 54.742 54.000 0.034 0.000 0.864 13 D CB 0.023 40.842 40.800 0.032 0.000 0.933 13 D HN 0.428 nan 8.370 nan 0.000 0.499 14 R N -0.351 120.167 120.500 0.030 0.000 2.393 14 R HA 0.192 4.531 4.340 -0.001 0.000 0.244 14 R C 0.818 177.132 176.300 0.023 0.000 0.920 14 R CA 0.297 56.411 56.100 0.023 0.000 1.076 14 R CB 0.298 30.610 30.300 0.021 0.000 1.119 14 R HN -0.043 nan 8.270 nan 0.000 0.524 15 R N 1.847 122.364 120.500 0.028 0.000 3.416 15 R HA -0.216 4.123 4.340 -0.001 0.000 0.263 15 R C -0.230 176.086 176.300 0.027 0.000 1.053 15 R CA 1.876 57.991 56.100 0.025 0.000 0.705 15 R CB -3.083 27.226 30.300 0.015 0.000 1.124 15 R HN 0.745 nan 8.270 nan 0.000 0.444 16 E N -1.118 119.105 120.200 0.038 0.000 2.336 16 E HA 0.752 5.101 4.350 -0.001 0.000 0.267 16 E C 0.544 177.182 176.600 0.063 0.000 0.906 16 E CA -0.617 55.806 56.400 0.039 0.000 0.781 16 E CB 1.976 31.694 29.700 0.029 0.000 1.261 16 E HN 0.585 nan 8.360 nan 0.000 0.436 17 G N 0.026 108.863 108.800 0.062 0.000 2.502 17 G HA2 0.560 4.519 3.960 -0.001 0.000 0.305 17 G HA3 0.560 4.519 3.960 -0.001 0.000 0.305 17 G C -0.815 174.148 174.900 0.106 0.000 1.190 17 G CA -0.509 44.646 45.100 0.092 0.000 0.933 17 G HN 0.629 nan 8.290 nan 0.000 0.503 18 A N -0.516 122.386 122.820 0.137 0.000 2.312 18 A HA 0.673 4.992 4.320 -0.001 0.000 0.326 18 A C -1.347 176.316 177.584 0.132 0.000 1.172 18 A CA -0.544 51.555 52.037 0.104 0.000 0.821 18 A CB 1.013 20.061 19.000 0.079 0.000 1.166 18 A HN 0.832 nan 8.150 nan 0.000 0.493 19 F N 3.077 123.007 119.950 -0.033 0.000 2.427 19 F HA 0.575 5.101 4.527 -0.001 0.000 0.348 19 F C -0.966 174.811 175.800 -0.040 0.000 1.125 19 F CA -1.012 56.963 58.000 -0.041 0.000 0.989 19 F CB 1.624 40.587 39.000 -0.062 0.000 1.165 19 F HN 0.243 nan 8.300 nan 0.000 0.442 20 V N 8.842 128.313 119.914 -0.740 0.000 2.326 20 V HA 0.418 4.537 4.120 -0.001 0.000 0.281 20 V C -2.201 173.476 176.094 -0.696 0.000 1.015 20 V CA -1.564 60.379 62.300 -0.596 0.000 0.823 20 V CB 1.180 32.822 31.823 -0.302 0.000 1.009 20 V HN 0.614 nan 8.190 nan 0.000 0.436 21 P HA 0.396 nan 4.420 nan 0.000 0.282 21 P C -1.142 176.135 177.300 -0.038 0.000 1.259 21 P CA -0.461 62.459 63.100 -0.302 0.000 0.826 21 P CB 1.682 33.288 31.700 -0.156 0.000 1.064 22 F N 3.097 123.019 119.950 -0.047 0.000 2.508 22 F HA 0.579 5.105 4.527 -0.001 0.000 0.325 22 F C -1.133 174.671 175.800 0.006 0.000 1.090 22 F CA -0.601 57.396 58.000 -0.005 0.000 0.945 22 F CB 1.571 40.591 39.000 0.033 0.000 1.156 22 F HN 0.284 nan 8.300 nan 0.000 0.463 23 V N 0.957 120.182 119.914 -1.149 0.000 3.147 23 V HA 0.594 4.713 4.120 -0.001 0.000 0.306 23 V C -0.755 174.713 176.094 -1.042 0.000 1.209 23 V CA -0.848 60.967 62.300 -0.807 0.000 1.023 23 V CB 1.225 32.848 31.823 -0.333 0.000 1.059 23 V HN 0.792 nan 8.190 nan 0.000 0.435 24 T N 3.775 118.028 114.554 -0.502 0.000 2.771 24 T HA 0.567 4.916 4.350 -0.001 0.000 0.291 24 T C 0.066 174.636 174.700 -0.216 0.000 0.954 24 T CA -0.166 61.768 62.100 -0.277 0.000 1.045 24 T CB 0.661 69.492 68.868 -0.061 0.000 0.917 24 T HN 0.620 nan 8.240 nan 0.000 0.484 25 L N 3.094 124.198 121.223 -0.198 0.000 2.513 25 L HA 0.324 4.663 4.340 -0.001 0.000 0.272 25 L C 1.544 178.334 176.870 -0.133 0.000 1.187 25 L CA 0.551 55.296 54.840 -0.158 0.000 0.895 25 L CB 0.092 42.059 42.059 -0.154 0.000 1.147 25 L HN 1.059 nan 8.230 nan 0.000 0.483 26 G N 1.996 110.733 108.800 -0.106 0.000 2.176 26 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.253 26 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.253 26 G C -0.123 174.731 174.900 -0.077 0.000 0.979 26 G CA 0.113 45.161 45.100 -0.086 0.000 0.641 26 G HN 0.692 nan 8.290 nan 0.000 0.530 27 D N 0.440 120.791 120.400 -0.081 0.000 2.280 27 D HA 0.560 5.199 4.640 -0.001 0.000 0.236 27 D C -0.518 175.755 176.300 -0.045 0.000 1.082 27 D CA -2.016 51.949 54.000 -0.059 0.000 0.834 27 D CB 1.691 42.456 40.800 -0.057 0.000 1.100 27 D HN 0.072 nan 8.370 nan 0.000 0.486 28 P HA 0.221 nan 4.420 nan 0.000 0.251 28 P C 0.180 177.469 177.300 -0.019 0.000 1.223 28 P CA 0.023 63.111 63.100 -0.020 0.000 0.796 28 P CB 0.716 32.409 31.700 -0.011 0.000 1.068 29 G N -0.724 108.061 108.800 -0.024 0.000 2.646 29 G HA2 0.363 4.322 3.960 -0.001 0.000 0.291 29 G HA3 0.363 4.322 3.960 -0.001 0.000 0.291 29 G C 0.358 175.243 174.900 -0.025 0.000 1.445 29 G CA -0.548 44.540 45.100 -0.019 0.000 0.814 29 G HN -0.263 nan 8.290 nan 0.000 0.495 30 I N 0.292 120.849 120.570 -0.020 0.000 2.099 30 I HA -0.157 4.013 4.170 -0.001 0.000 0.239 30 I C 2.493 178.599 176.117 -0.018 0.000 1.066 30 I CA 2.008 63.295 61.300 -0.022 0.000 1.324 30 I CB -0.789 37.203 38.000 -0.012 0.000 1.037 30 I HN 0.895 nan 8.210 nan 0.000 0.401 31 E N 0.528 120.722 120.200 -0.011 0.000 2.038 31 E HA -0.323 4.027 4.350 -0.001 0.000 0.195 31 E C 2.213 178.808 176.600 -0.009 0.000 1.000 31 E CA 1.752 58.148 56.400 -0.007 0.000 0.803 31 E CB -0.048 29.650 29.700 -0.003 0.000 0.750 31 E HN 0.336 nan 8.360 nan 0.000 0.448 32 Q N 0.405 120.199 119.800 -0.011 0.000 2.170 32 Q HA -0.114 4.226 4.340 -0.001 0.000 0.203 32 Q C 2.078 178.066 176.000 -0.019 0.000 0.976 32 Q CA 1.835 57.631 55.803 -0.011 0.000 0.858 32 Q CB -0.486 28.245 28.738 -0.011 0.000 0.907 32 Q HN 0.204 nan 8.270 nan 0.000 0.433 33 S N -0.980 114.703 115.700 -0.028 0.000 2.368 33 S HA -0.061 4.408 4.470 -0.001 0.000 0.225 33 S C 1.759 176.337 174.600 -0.037 0.000 1.030 33 S CA 1.037 59.211 58.200 -0.043 0.000 0.999 33 S CB -0.247 62.917 63.200 -0.059 0.000 0.844 33 S HN 0.505 nan 8.310 nan 0.000 0.459 34 L N 0.758 121.967 121.223 -0.024 0.000 2.083 34 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 34 L C 2.626 179.497 176.870 0.002 0.000 1.083 34 L CA 1.379 56.213 54.840 -0.009 0.000 0.752 34 L CB -0.407 41.651 42.059 -0.001 0.000 0.899 34 L HN 0.289 nan 8.230 nan 0.000 0.433 35 K N 0.101 120.501 120.400 0.000 0.000 2.057 35 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 35 K C 2.070 178.672 176.600 0.003 0.000 1.050 35 K CA 1.136 57.427 56.287 0.007 0.000 0.935 35 K CB -0.123 32.380 32.500 0.005 0.000 0.715 35 K HN 0.222 nan 8.250 nan 0.000 0.439 36 I N 1.169 121.734 120.570 -0.009 0.000 2.163 36 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 36 I C 2.264 178.368 176.117 -0.020 0.000 1.085 36 I CA 1.398 62.691 61.300 -0.012 0.000 1.347 36 I CB -0.262 37.723 38.000 -0.025 0.000 1.044 36 I HN 0.121 nan 8.210 nan 0.000 0.408 37 I N 0.507 121.054 120.570 -0.037 0.000 2.226 37 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 37 I C 2.003 178.081 176.117 -0.064 0.000 1.100 37 I CA 1.344 62.607 61.300 -0.061 0.000 1.374 37 I CB -0.476 37.483 38.000 -0.069 0.000 1.057 37 I HN 0.245 nan 8.210 nan 0.000 0.413 38 D N 0.284 120.678 120.400 -0.010 0.000 2.178 38 D HA -0.127 4.513 4.640 -0.001 0.000 0.202 38 D C 2.203 178.505 176.300 0.003 0.000 0.974 38 D CA 1.362 55.378 54.000 0.026 0.000 0.841 38 D CB -0.218 40.641 40.800 0.097 0.000 0.953 38 D HN 0.279 nan 8.370 nan 0.000 0.478 39 T N 1.075 115.632 114.554 0.006 0.000 2.777 39 T HA -0.032 4.317 4.350 -0.001 0.000 0.266 39 T C 2.242 176.950 174.700 0.012 0.000 1.040 39 T CA 0.444 62.553 62.100 0.015 0.000 1.141 39 T CB -0.188 68.693 68.868 0.022 0.000 0.868 39 T HN 0.123 nan 8.240 nan 0.000 0.444 40 L N 0.373 121.598 121.223 0.003 0.000 2.042 40 L HA -0.086 4.254 4.340 -0.001 0.000 0.210 40 L C 2.461 179.324 176.870 -0.012 0.000 1.076 40 L CA 1.353 56.205 54.840 0.018 0.000 0.749 40 L CB -0.666 41.391 42.059 -0.003 0.000 0.893 40 L HN 0.276 nan 8.230 nan 0.000 0.432 41 I N -0.129 120.391 120.570 -0.084 0.000 2.202 41 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 41 I C 2.149 178.235 176.117 -0.052 0.000 1.091 41 I CA 1.520 62.743 61.300 -0.129 0.000 1.368 41 I CB -0.327 37.468 38.000 -0.341 0.000 1.058 41 I HN 0.251 nan 8.210 nan 0.000 0.410 42 D N 0.886 121.275 120.400 -0.019 0.000 2.264 42 D HA -0.120 4.519 4.640 -0.001 0.000 0.208 42 D C 2.030 178.337 176.300 0.012 0.000 0.966 42 D CA 1.110 55.117 54.000 0.012 0.000 0.864 42 D CB 0.168 40.985 40.800 0.027 0.000 0.933 42 D HN 0.310 nan 8.370 nan 0.000 0.499 43 A N -1.034 121.796 122.820 0.016 0.000 2.123 43 A HA 0.426 4.746 4.320 -0.001 0.000 0.214 43 A C 1.853 179.450 177.584 0.021 0.000 1.152 43 A CA 1.155 53.205 52.037 0.022 0.000 0.728 43 A CB -0.041 18.984 19.000 0.041 0.000 0.814 43 A HN 0.401 nan 8.150 nan 0.000 0.464 44 G N -2.625 106.193 108.800 0.029 0.000 2.370 44 G HA2 0.260 4.220 3.960 -0.001 0.000 0.174 44 G HA3 0.260 4.220 3.960 -0.001 0.000 0.174 44 G C 0.318 175.267 174.900 0.082 0.000 1.002 44 G CA -0.044 45.078 45.100 0.038 0.000 0.730 44 G HN 1.327 nan 8.290 nan 0.000 0.497 45 A N 0.679 123.546 122.820 0.080 0.000 2.548 45 A HA 0.471 4.790 4.320 -0.001 0.000 0.247 45 A C 1.152 178.716 177.584 -0.033 0.000 1.067 45 A CA 1.032 53.095 52.037 0.043 0.000 0.757 45 A CB 0.232 19.207 19.000 -0.041 0.000 0.996 45 A HN 0.218 nan 8.150 nan 0.000 0.504 46 D N 0.989 121.361 120.400 -0.047 0.000 2.249 46 D HA 0.284 4.924 4.640 -0.001 0.000 0.205 46 D C 0.767 176.974 176.300 -0.154 0.000 0.962 46 D CA 1.712 55.659 54.000 -0.090 0.000 0.860 46 D CB 0.350 41.104 40.800 -0.076 0.000 0.955 46 D HN 0.740 nan 8.370 nan 0.000 0.505 47 A N -0.148 122.572 122.820 -0.166 0.000 2.581 47 A HA 0.675 4.994 4.320 -0.001 0.000 0.290 47 A C -1.702 175.793 177.584 -0.148 0.000 1.119 47 A CA -0.602 51.331 52.037 -0.172 0.000 0.670 47 A CB 1.039 19.946 19.000 -0.156 0.000 1.280 47 A HN 0.029 nan 8.150 nan 0.000 0.425 48 L N 0.132 121.294 121.223 -0.101 0.000 2.370 48 L HA 0.729 5.069 4.340 -0.001 0.000 0.266 48 L C -0.778 176.101 176.870 0.016 0.000 1.002 48 L CA -0.740 54.053 54.840 -0.078 0.000 0.818 48 L CB 2.197 44.197 42.059 -0.099 0.000 1.325 48 L HN 0.770 nan 8.230 nan 0.000 0.418 49 E N 2.760 122.981 120.200 0.036 0.000 2.185 49 E HA 0.609 4.958 4.350 -0.001 0.000 0.261 49 E C -1.667 174.950 176.600 0.029 0.000 0.879 49 E CA -0.235 56.270 56.400 0.175 0.000 0.756 49 E CB 1.311 31.217 29.700 0.343 0.000 1.152 49 E HN 0.384 nan 8.360 nan 0.000 0.416 50 L N 3.203 124.428 121.223 0.003 0.000 2.356 50 L HA 0.724 5.063 4.340 -0.001 0.000 0.277 50 L C 0.569 177.404 176.870 -0.058 0.000 0.996 50 L CA -1.263 53.467 54.840 -0.185 0.000 0.822 50 L CB 2.259 44.228 42.059 -0.150 0.000 1.256 50 L HN 0.594 nan 8.230 nan 0.000 0.413 51 G N 2.113 110.832 108.800 -0.134 0.000 2.377 51 G HA2 0.533 4.492 3.960 -0.001 0.000 0.299 51 G HA3 0.533 4.492 3.960 -0.001 0.000 0.299 51 G C -0.660 174.247 174.900 0.011 0.000 1.150 51 G CA -0.386 44.794 45.100 0.134 0.000 0.847 51 G HN 0.281 nan 8.290 nan 0.000 0.501 52 V N 4.000 123.940 119.914 0.043 0.000 2.383 52 V HA 0.225 4.344 4.120 -0.001 0.000 0.275 52 V C -1.844 174.281 176.094 0.053 0.000 1.036 52 V CA -1.413 60.883 62.300 -0.007 0.000 0.889 52 V CB 1.660 33.477 31.823 -0.009 0.000 0.985 52 V HN 0.591 nan 8.190 nan 0.000 0.459 53 P HA -0.008 nan 4.420 nan 0.000 0.258 53 P C -0.986 176.355 177.300 0.068 0.000 1.172 53 P CA 0.513 63.460 63.100 -0.255 0.000 0.762 53 P CB -0.011 31.219 31.700 -0.783 0.000 0.764 54 F N 2.513 122.527 119.950 0.108 0.000 2.551 54 F HA 0.316 4.843 4.527 -0.001 0.000 0.316 54 F C 1.372 177.410 175.800 0.397 0.000 1.089 54 F CA -0.896 57.276 58.000 0.286 0.000 0.915 54 F CB 1.547 40.629 39.000 0.136 0.000 1.186 54 F HN 0.274 nan 8.300 nan 0.000 0.456 55 S N 0.955 116.365 115.700 -0.484 0.000 2.419 55 S HA -0.045 4.425 4.470 -0.001 0.000 0.233 55 S C -0.065 174.146 174.600 -0.648 0.000 1.016 55 S CA 1.261 59.109 58.200 -0.585 0.000 0.974 55 S CB -0.272 62.539 63.200 -0.647 0.000 0.786 55 S HN 0.636 nan 8.310 nan 0.000 0.492 56 D N 2.230 121.965 120.400 -1.108 0.000 2.621 56 D HA 0.223 4.863 4.640 -0.001 0.000 0.274 56 D C -2.970 173.082 176.300 -0.414 0.000 1.215 56 D CA -1.011 52.641 54.000 -0.581 0.000 0.810 56 D CB 1.540 42.066 40.800 -0.458 0.000 1.248 56 D HN 0.305 nan 8.370 nan 0.000 0.517 57 P HA 0.059 nan 4.420 nan 0.000 0.244 57 P C 1.103 178.321 177.300 -0.137 0.000 1.769 57 P CA -0.428 62.394 63.100 -0.464 0.000 1.102 57 P CB 0.015 31.704 31.700 -0.018 0.000 1.937 58 L N -0.770 120.379 121.223 -0.123 0.000 2.700 58 L HA 0.220 4.559 4.340 -0.001 0.000 0.240 58 L C 1.533 178.484 176.870 0.135 0.000 1.162 58 L CA 1.146 56.006 54.840 0.033 0.000 0.874 58 L CB -1.250 40.831 42.059 0.037 0.000 1.001 58 L HN 0.133 nan 8.230 nan 0.000 0.447 59 A N -2.116 120.856 122.820 0.254 0.000 2.431 59 A HA 0.281 4.601 4.320 -0.001 0.000 0.239 59 A C 0.353 178.022 177.584 0.142 0.000 1.230 59 A CA -0.278 51.894 52.037 0.224 0.000 0.928 59 A CB -0.012 19.134 19.000 0.244 0.000 1.006 59 A HN 0.377 nan 8.150 nan 0.000 0.520 60 D N -0.086 120.381 120.400 0.112 0.000 2.252 60 D HA 0.472 5.111 4.640 -0.001 0.000 0.245 60 D C 0.365 176.655 176.300 -0.018 0.000 1.009 60 D CA 0.060 54.063 54.000 0.005 0.000 0.870 60 D CB 1.949 42.773 40.800 0.039 0.000 1.251 60 D HN 0.185 nan 8.370 nan 0.000 0.460 61 G N 1.008 109.767 108.800 -0.069 0.000 2.563 61 G HA2 0.224 4.183 3.960 -0.001 0.000 0.283 61 G HA3 0.224 4.183 3.960 -0.001 0.000 0.283 61 G C -1.699 173.185 174.900 -0.026 0.000 1.309 61 G CA -0.779 44.292 45.100 -0.048 0.000 1.022 61 G HN 0.205 nan 8.290 nan 0.000 0.501 62 P HA -0.132 nan 4.420 nan 0.000 0.215 62 P C 2.146 179.444 177.300 -0.002 0.000 1.163 62 P CA 2.282 65.377 63.100 -0.008 0.000 0.894 62 P CB -0.050 31.645 31.700 -0.009 0.000 0.791 63 T N -0.080 114.469 114.554 -0.009 0.000 2.607 63 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 63 T C 1.686 176.402 174.700 0.026 0.000 1.049 63 T CA 1.424 63.524 62.100 0.001 0.000 1.162 63 T CB -0.889 67.974 68.868 -0.009 0.000 0.863 63 T HN -0.026 nan 8.240 nan 0.000 0.424 64 I N 1.374 121.959 120.570 0.024 0.000 2.394 64 I HA -0.099 4.071 4.170 -0.001 0.000 0.251 64 I C 2.515 178.677 176.117 0.075 0.000 1.136 64 I CA 1.186 62.530 61.300 0.073 0.000 1.425 64 I CB -1.371 36.646 38.000 0.028 0.000 1.079 64 I HN 0.393 nan 8.210 nan 0.000 0.425 65 Q N 0.641 120.467 119.800 0.043 0.000 2.096 65 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 65 Q C 1.946 177.977 176.000 0.051 0.000 0.982 65 Q CA 1.419 57.248 55.803 0.043 0.000 0.850 65 Q CB -0.105 28.644 28.738 0.018 0.000 0.901 65 Q HN 0.524 nan 8.270 nan 0.000 0.422 66 N N -0.024 118.699 118.700 0.039 0.000 2.331 66 N HA -0.051 4.688 4.740 -0.001 0.000 0.180 66 N C 1.520 177.055 175.510 0.042 0.000 1.019 66 N CA 0.977 54.049 53.050 0.037 0.000 0.881 66 N CB -0.062 38.439 38.487 0.023 0.000 0.972 66 N HN 0.207 nan 8.380 nan 0.000 0.435 67 A N 1.529 124.378 122.820 0.049 0.000 1.877 67 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 67 A C 2.044 179.639 177.584 0.018 0.000 1.186 67 A CA 1.552 53.614 52.037 0.041 0.000 0.620 67 A CB -0.653 18.396 19.000 0.082 0.000 0.822 67 A HN 0.285 nan 8.150 nan 0.000 0.443 68 N N -0.493 118.231 118.700 0.040 0.000 2.188 68 N HA -0.088 4.652 4.740 -0.001 0.000 0.184 68 N C 1.485 177.024 175.510 0.048 0.000 1.018 68 N CA 1.141 54.182 53.050 -0.015 0.000 0.858 68 N CB -0.279 38.253 38.487 0.075 0.000 0.989 68 N HN 0.398 nan 8.380 nan 0.000 0.426 69 L N 1.271 122.568 121.223 0.125 0.000 2.017 69 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 69 L C 1.934 178.876 176.870 0.120 0.000 1.073 69 L CA 1.626 56.566 54.840 0.167 0.000 0.745 69 L CB -0.255 41.861 42.059 0.094 0.000 0.894 69 L HN 0.068 nan 8.230 nan 0.000 0.432 70 R N -0.724 119.809 120.500 0.054 0.000 2.096 70 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 70 R C 2.224 178.531 176.300 0.011 0.000 1.127 70 R CA 1.220 57.338 56.100 0.031 0.000 0.968 70 R CB -0.668 29.638 30.300 0.011 0.000 0.861 70 R HN 0.517 nan 8.270 nan 0.000 0.440 71 A N 0.831 123.624 122.820 -0.045 0.000 1.902 71 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 71 A C 1.859 179.386 177.584 -0.095 0.000 1.181 71 A CA 1.234 53.198 52.037 -0.123 0.000 0.623 71 A CB -0.565 18.285 19.000 -0.250 0.000 0.818 71 A HN 0.178 nan 8.150 nan 0.000 0.443 72 F N 0.159 120.115 119.950 0.010 0.000 2.186 72 F HA -0.029 4.497 4.527 -0.001 0.000 0.299 72 F C 2.733 178.534 175.800 0.002 0.000 1.090 72 F CA 0.550 58.554 58.000 0.006 0.000 1.307 72 F CB -0.662 38.335 39.000 -0.005 0.000 1.019 72 F HN 0.254 nan 8.300 nan 0.000 0.489 73 A N -0.415 122.514 122.820 0.181 0.000 2.070 73 A HA 0.064 4.384 4.320 -0.001 0.000 0.220 73 A C 2.200 179.827 177.584 0.071 0.000 1.159 73 A CA 1.434 53.532 52.037 0.101 0.000 0.656 73 A CB -0.998 18.042 19.000 0.067 0.000 0.800 73 A HN 0.246 nan 8.150 nan 0.000 0.453 74 A N -1.841 121.016 122.820 0.060 0.000 2.275 74 A HA 0.441 4.760 4.320 -0.001 0.000 0.212 74 A C 1.669 179.281 177.584 0.046 0.000 1.201 74 A CA 1.019 53.077 52.037 0.036 0.000 0.843 74 A CB -0.810 18.196 19.000 0.009 0.000 0.873 74 A HN 1.797 nan 8.150 nan 0.000 0.492 75 G N -0.817 108.034 108.800 0.085 0.000 2.160 75 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.251 75 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.251 75 G C 0.187 175.138 174.900 0.085 0.000 1.008 75 G CA 0.191 45.349 45.100 0.098 0.000 0.724 75 G HN 0.764 nan 8.290 nan 0.000 0.514 76 V N 1.739 121.681 119.914 0.046 0.000 2.585 76 V HA 0.529 4.648 4.120 -0.001 0.000 0.296 76 V C 1.148 177.258 176.094 0.028 0.000 1.035 76 V CA 0.823 63.119 62.300 -0.006 0.000 1.084 76 V CB 0.931 32.697 31.823 -0.095 0.000 0.953 76 V HN 0.836 nan 8.190 nan 0.000 0.483 77 T N 2.750 117.335 114.554 0.052 0.000 2.930 77 T HA 0.499 4.849 4.350 -0.001 0.000 0.290 77 T C -2.118 172.633 174.700 0.084 0.000 1.052 77 T CA -2.150 60.013 62.100 0.105 0.000 1.017 77 T CB 2.184 71.124 68.868 0.120 0.000 1.137 77 T HN 0.306 nan 8.240 nan 0.000 0.511 78 P HA -0.013 nan 4.420 nan 0.000 0.216 78 P C 1.649 179.079 177.300 0.216 0.000 1.150 78 P CA 1.519 64.710 63.100 0.152 0.000 0.837 78 P CB -0.253 31.596 31.700 0.248 0.000 0.786 79 A N -0.279 122.669 122.820 0.213 0.000 1.902 79 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 79 A C 2.198 179.878 177.584 0.159 0.000 1.181 79 A CA 1.613 53.776 52.037 0.212 0.000 0.623 79 A CB -1.277 17.801 19.000 0.130 0.000 0.818 79 A HN 0.217 nan 8.150 nan 0.000 0.443 80 Q N -1.220 118.636 119.800 0.094 0.000 2.167 80 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 80 Q C 2.228 178.241 176.000 0.020 0.000 0.970 80 Q CA 1.335 57.170 55.803 0.052 0.000 0.855 80 Q CB -0.402 28.355 28.738 0.031 0.000 0.911 80 Q HN 0.759 nan 8.270 nan 0.000 0.438 81 C N -0.166 119.122 119.300 -0.019 0.000 2.446 81 C HA -0.102 4.357 4.460 -0.001 0.000 0.277 81 C C 2.223 177.118 174.990 -0.159 0.000 1.275 81 C CA 0.405 59.345 59.018 -0.130 0.000 1.727 81 C CB -0.940 26.662 27.740 -0.230 0.000 2.010 81 C HN 0.436 nan 8.230 nan 0.000 0.486 82 F N 1.390 121.329 119.950 -0.018 0.000 2.293 82 F HA -0.072 4.455 4.527 -0.001 0.000 0.300 82 F C 2.332 178.112 175.800 -0.034 0.000 1.086 82 F CA 1.356 59.331 58.000 -0.042 0.000 1.375 82 F CB -0.618 38.346 39.000 -0.061 0.000 1.045 82 F HN 0.382 nan 8.300 nan 0.000 0.516 83 E N -0.394 119.889 120.200 0.139 0.000 2.107 83 E HA -0.197 4.153 4.350 -0.001 0.000 0.191 83 E C 2.216 178.840 176.600 0.040 0.000 0.982 83 E CA 1.231 57.677 56.400 0.076 0.000 0.809 83 E CB -0.242 29.491 29.700 0.055 0.000 0.756 83 E HN 0.416 nan 8.360 nan 0.000 0.459 84 M N 0.557 120.166 119.600 0.014 0.000 2.117 84 M HA -0.150 4.329 4.480 -0.001 0.000 0.262 84 M C 2.322 178.618 176.300 -0.006 0.000 1.065 84 M CA 1.312 56.607 55.300 -0.008 0.000 1.114 84 M CB -0.251 32.326 32.600 -0.038 0.000 1.361 84 M HN 0.113 nan 8.290 nan 0.000 0.408 85 L N -0.159 121.055 121.223 -0.014 0.000 2.046 85 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 85 L C 2.867 179.755 176.870 0.032 0.000 1.077 85 L CA 1.235 56.072 54.840 -0.004 0.000 0.747 85 L CB -0.937 41.110 42.059 -0.020 0.000 0.896 85 L HN 0.308 nan 8.230 nan 0.000 0.432 86 A N -0.007 122.844 122.820 0.051 0.000 1.883 86 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 86 A C 2.212 179.810 177.584 0.023 0.000 1.186 86 A CA 1.911 53.973 52.037 0.041 0.000 0.624 86 A CB -0.726 18.298 19.000 0.041 0.000 0.822 86 A HN 0.334 nan 8.150 nan 0.000 0.444 87 L N -0.027 121.207 121.223 0.019 0.000 2.056 87 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 87 L C 2.211 179.091 176.870 0.017 0.000 1.078 87 L CA 1.654 56.500 54.840 0.009 0.000 0.749 87 L CB -0.472 41.591 42.059 0.007 0.000 0.901 87 L HN 0.441 nan 8.230 nan 0.000 0.433 88 I N -0.637 119.956 120.570 0.039 0.000 2.208 88 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 88 I C 2.622 178.804 176.117 0.109 0.000 1.097 88 I CA 1.341 62.699 61.300 0.096 0.000 1.363 88 I CB -0.369 37.668 38.000 0.062 0.000 1.051 88 I HN 0.283 nan 8.210 nan 0.000 0.413 89 R N 1.524 122.056 120.500 0.054 0.000 2.115 89 R HA -0.142 4.197 4.340 -0.001 0.000 0.230 89 R C 1.895 178.201 176.300 0.010 0.000 1.111 89 R CA 1.527 57.651 56.100 0.040 0.000 0.976 89 R CB -0.423 29.894 30.300 0.027 0.000 0.870 89 R HN 0.384 nan 8.270 nan 0.000 0.445 90 E N -0.213 119.982 120.200 -0.008 0.000 2.204 90 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 90 E C 1.546 178.093 176.600 -0.089 0.000 0.989 90 E CA 1.124 57.503 56.400 -0.036 0.000 0.824 90 E CB 0.115 29.797 29.700 -0.029 0.000 0.756 90 E HN 0.353 nan 8.360 nan 0.000 0.477 91 K N -0.410 119.901 120.400 -0.148 0.000 2.242 91 K HA 0.058 4.377 4.320 -0.001 0.000 0.200 91 K C 0.308 176.550 176.600 -0.598 0.000 1.050 91 K CA 0.582 56.642 56.287 -0.377 0.000 0.981 91 K CB 0.444 32.660 32.500 -0.472 0.000 0.795 91 K HN 0.090 nan 8.250 nan 0.000 0.477 92 H N 0.524 119.579 119.070 -0.024 0.000 2.953 92 H HA 0.127 4.682 4.556 -0.001 0.000 0.290 92 H C -2.151 173.156 175.328 -0.035 0.000 1.113 92 H CA -1.831 54.199 56.048 -0.031 0.000 1.454 92 H CB 1.482 31.221 29.762 -0.038 0.000 1.525 92 H HN 0.009 nan 8.280 nan 0.000 0.505 93 P HA -0.082 nan 4.420 nan 0.000 0.231 93 P C 1.232 178.532 177.300 0.001 0.000 1.168 93 P CA 0.886 63.993 63.100 0.011 0.000 0.779 93 P CB 0.406 32.103 31.700 -0.005 0.000 0.844 94 T N -3.991 110.562 114.554 -0.000 0.000 2.990 94 T HA 0.178 4.528 4.350 -0.001 0.000 0.249 94 T C 0.959 175.611 174.700 -0.080 0.000 1.039 94 T CA -0.318 61.760 62.100 -0.035 0.000 1.036 94 T CB -0.601 68.249 68.868 -0.031 0.000 0.994 94 T HN -0.020 nan 8.240 nan 0.000 0.489 95 I N 3.916 124.445 120.570 -0.069 0.000 2.598 95 I HA 0.240 4.410 4.170 -0.001 0.000 0.284 95 I C -2.549 173.452 176.117 -0.192 0.000 1.140 95 I CA -2.494 58.727 61.300 -0.132 0.000 1.420 95 I CB 1.065 38.991 38.000 -0.124 0.000 1.387 95 I HN 0.021 nan 8.210 nan 0.000 0.553 96 P HA 0.226 nan 4.420 nan 0.000 0.271 96 P C -0.996 176.134 177.300 -0.284 0.000 1.216 96 P CA 0.226 63.014 63.100 -0.519 0.000 0.771 96 P CB 0.490 31.507 31.700 -1.138 0.000 0.864 97 I N 2.704 123.185 120.570 -0.149 0.000 2.410 97 I HA 0.484 4.654 4.170 -0.001 0.000 0.286 97 I C 0.623 176.824 176.117 0.140 0.000 1.009 97 I CA -0.309 60.988 61.300 -0.005 0.000 1.111 97 I CB 1.971 39.966 38.000 -0.008 0.000 1.262 97 I HN 0.346 nan 8.210 nan 0.000 0.443 98 G N 6.942 115.873 108.800 0.218 0.000 2.452 98 G HA2 0.740 4.700 3.960 -0.001 0.000 0.324 98 G HA3 0.740 4.700 3.960 -0.001 0.000 0.324 98 G C -0.925 174.097 174.900 0.202 0.000 1.214 98 G CA -0.536 44.749 45.100 0.310 0.000 0.947 98 G HN 0.390 nan 8.290 nan 0.000 0.478 99 L N 2.026 123.354 121.223 0.176 0.000 2.334 99 L HA 0.489 4.828 4.340 -0.001 0.000 0.275 99 L C -0.373 176.572 176.870 0.125 0.000 1.036 99 L CA -1.076 53.838 54.840 0.123 0.000 0.807 99 L CB 2.006 44.125 42.059 0.099 0.000 1.231 99 L HN 0.197 nan 8.230 nan 0.000 0.438 100 L N 4.391 125.689 121.223 0.125 0.000 2.276 100 L HA 0.501 4.840 4.340 -0.001 0.000 0.286 100 L C -0.792 176.050 176.870 -0.046 0.000 1.024 100 L CA -0.083 54.791 54.840 0.055 0.000 0.826 100 L CB 1.244 43.424 42.059 0.201 0.000 1.211 100 L HN 0.624 nan 8.230 nan 0.000 0.422 101 M N 4.414 123.898 119.600 -0.193 0.000 2.761 101 M HA 0.439 4.918 4.480 -0.001 0.000 0.305 101 M C -1.227 174.742 176.300 -0.552 0.000 1.235 101 M CA -0.569 54.573 55.300 -0.264 0.000 0.850 101 M CB 1.888 34.341 32.600 -0.246 0.000 1.744 101 M HN 0.332 nan 8.290 nan 0.000 0.480 102 Y N -0.817 119.249 120.300 -0.390 0.000 2.429 102 Y HA 0.520 5.070 4.550 -0.001 0.000 0.342 102 Y C 1.181 176.774 175.900 -0.513 0.000 1.004 102 Y CA -0.263 57.532 58.100 -0.508 0.000 1.075 102 Y CB 1.779 39.702 38.460 -0.895 0.000 1.214 102 Y HN 0.877 nan 8.280 nan 0.000 0.455 103 A N 2.200 124.866 122.820 -0.258 0.000 1.915 103 A HA -0.351 3.968 4.320 -0.001 0.000 0.220 103 A C 1.987 179.540 177.584 -0.053 0.000 1.198 103 A CA 2.713 54.646 52.037 -0.173 0.000 0.647 103 A CB -0.717 18.197 19.000 -0.144 0.000 0.825 103 A HN 0.920 nan 8.150 nan 0.000 0.456 104 N N -0.308 118.335 118.700 -0.094 0.000 2.205 104 N HA -0.075 4.664 4.740 -0.001 0.000 0.186 104 N C 1.457 176.991 175.510 0.040 0.000 1.015 104 N CA 1.407 54.487 53.050 0.050 0.000 0.862 104 N CB -0.366 38.210 38.487 0.148 0.000 0.986 104 N HN 0.532 nan 8.380 nan 0.000 0.429 105 L N -0.850 120.288 121.223 -0.141 0.000 2.291 105 L HA -0.039 4.301 4.340 -0.001 0.000 0.214 105 L C 1.724 178.464 176.870 -0.217 0.000 1.120 105 L CA 0.367 55.156 54.840 -0.084 0.000 0.799 105 L CB -0.047 41.952 42.059 -0.100 0.000 0.925 105 L HN 0.091 nan 8.230 nan 0.000 0.446 106 V N -1.257 118.427 119.914 -0.383 0.000 2.500 106 V HA -0.185 3.935 4.120 -0.001 0.000 0.243 106 V C 1.995 178.038 176.094 -0.085 0.000 1.039 106 V CA 1.173 63.078 62.300 -0.658 0.000 1.053 106 V CB -0.292 31.213 31.823 -0.531 0.000 0.695 106 V HN 0.303 nan 8.190 nan 0.000 0.463 107 F N 1.686 121.608 119.950 -0.046 0.000 2.293 107 F HA -0.034 4.492 4.527 -0.001 0.000 0.297 107 F C 2.132 177.941 175.800 0.016 0.000 1.089 107 F CA 1.296 59.300 58.000 0.006 0.000 1.377 107 F CB -0.302 38.735 39.000 0.062 0.000 1.051 107 F HN 0.204 nan 8.300 nan 0.000 0.511 108 N N 1.431 120.198 118.700 0.111 0.000 2.055 108 N HA -0.341 4.399 4.740 -0.001 0.000 0.200 108 N C 1.229 176.698 175.510 -0.069 0.000 1.037 108 N CA 2.797 55.883 53.050 0.060 0.000 0.881 108 N CB -1.109 37.446 38.487 0.112 0.000 1.075 108 N HN 0.414 nan 8.380 nan 0.000 0.470 109 N N -0.960 117.716 118.700 -0.039 0.000 2.320 109 N HA 0.453 5.192 4.740 -0.001 0.000 0.237 109 N C 0.346 175.792 175.510 -0.107 0.000 1.129 109 N CA 0.493 53.507 53.050 -0.059 0.000 0.854 109 N CB -0.190 38.296 38.487 -0.003 0.000 1.083 109 N HN 0.769 nan 8.380 nan 0.000 0.504 110 G N -0.312 108.359 108.800 -0.214 0.000 3.225 110 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.686 110 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.686 110 G C 0.565 175.409 174.900 -0.093 0.000 1.105 110 G CA -0.226 44.746 45.100 -0.214 0.000 0.831 110 G HN 0.326 nan 8.290 nan 0.000 0.578 111 I N 0.945 121.451 120.570 -0.108 0.000 2.163 111 I HA -0.162 4.007 4.170 -0.001 0.000 0.243 111 I C 2.448 178.690 176.117 0.208 0.000 1.085 111 I CA 2.011 63.339 61.300 0.046 0.000 1.347 111 I CB -0.151 37.788 38.000 -0.102 0.000 1.044 111 I HN 0.716 nan 8.210 nan 0.000 0.408 112 D N 0.807 121.269 120.400 0.105 0.000 2.117 112 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 112 D C 2.180 178.490 176.300 0.017 0.000 0.987 112 D CA 1.433 55.515 54.000 0.137 0.000 0.829 112 D CB 0.067 40.936 40.800 0.115 0.000 0.961 112 D HN 0.300 nan 8.370 nan 0.000 0.460 113 A N -0.506 122.310 122.820 -0.008 0.000 1.933 113 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 113 A C 2.104 179.615 177.584 -0.122 0.000 1.175 113 A CA 1.088 53.079 52.037 -0.077 0.000 0.628 113 A CB -1.069 17.895 19.000 -0.060 0.000 0.814 113 A HN 0.429 nan 8.150 nan 0.000 0.444 114 F N -0.730 119.122 119.950 -0.163 0.000 2.102 114 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 114 F C 2.068 177.696 175.800 -0.286 0.000 1.105 114 F CA 1.757 59.626 58.000 -0.218 0.000 1.239 114 F CB -0.385 38.495 39.000 -0.200 0.000 0.991 114 F HN 0.290 nan 8.300 nan 0.000 0.474 115 Y N 0.083 120.339 120.300 -0.072 0.000 2.352 115 Y HA -0.050 4.500 4.550 -0.001 0.000 0.292 115 Y C 2.511 178.100 175.900 -0.518 0.000 1.136 115 Y CA 1.019 59.001 58.100 -0.196 0.000 1.227 115 Y CB -1.066 37.396 38.460 0.003 0.000 0.991 115 Y HN 0.171 nan 8.280 nan 0.000 0.545 116 A N -0.004 122.416 122.820 -0.666 0.000 1.930 116 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 116 A C 2.181 179.569 177.584 -0.326 0.000 1.175 116 A CA 1.695 53.379 52.037 -0.588 0.000 0.627 116 A CB -0.466 18.293 19.000 -0.403 0.000 0.815 116 A HN 0.307 nan 8.150 nan 0.000 0.443 117 R N -0.218 120.013 120.500 -0.448 0.000 2.092 117 R HA -0.074 4.266 4.340 -0.001 0.000 0.231 117 R C 1.946 177.974 176.300 -0.455 0.000 1.119 117 R CA 2.032 57.789 56.100 -0.571 0.000 0.970 117 R CB -1.488 28.212 30.300 -1.000 0.000 0.864 117 R HN 0.516 nan 8.270 nan 0.000 0.440 118 C N 0.380 119.445 119.300 -0.392 0.000 2.432 118 C HA -0.067 4.393 4.460 -0.001 0.000 0.277 118 C C 2.504 177.485 174.990 -0.014 0.000 1.249 118 C CA 1.212 60.166 59.018 -0.106 0.000 1.725 118 C CB -0.813 26.857 27.740 -0.117 0.000 2.028 118 C HN 0.666 nan 8.230 nan 0.000 0.477 119 E N 0.405 120.598 120.200 -0.012 0.000 2.077 119 E HA -0.285 4.065 4.350 -0.001 0.000 0.193 119 E C 2.216 178.827 176.600 0.018 0.000 0.989 119 E CA 1.225 57.656 56.400 0.051 0.000 0.800 119 E CB -0.303 29.467 29.700 0.117 0.000 0.746 119 E HN 0.702 nan 8.360 nan 0.000 0.452 120 Q N 0.353 120.133 119.800 -0.034 0.000 2.124 120 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 120 Q C 2.172 178.162 176.000 -0.016 0.000 0.977 120 Q CA 2.051 57.832 55.803 -0.037 0.000 0.850 120 Q CB 0.060 28.744 28.738 -0.090 0.000 0.901 120 Q HN 0.388 nan 8.270 nan 0.000 0.429 121 V N -4.194 115.719 119.914 -0.001 0.000 3.541 121 V HA 0.378 4.497 4.120 -0.001 0.000 0.267 121 V C 1.075 177.195 176.094 0.044 0.000 1.213 121 V CA 0.875 63.200 62.300 0.041 0.000 1.149 121 V CB 0.136 32.031 31.823 0.120 0.000 0.822 121 V HN 0.439 nan 8.190 nan 0.000 0.462 122 G N -0.172 108.653 108.800 0.042 0.000 2.138 122 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.193 122 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.193 122 G C -0.010 174.920 174.900 0.051 0.000 0.998 122 G CA -0.086 45.039 45.100 0.041 0.000 0.668 122 G HN 0.672 nan 8.290 nan 0.000 0.516 123 V N 0.935 120.891 119.914 0.070 0.000 2.843 123 V HA 0.248 4.368 4.120 -0.001 0.000 0.305 123 V C 1.155 177.323 176.094 0.123 0.000 1.065 123 V CA 0.846 63.200 62.300 0.089 0.000 1.116 123 V CB 1.345 33.228 31.823 0.099 0.000 0.968 123 V HN 0.335 nan 8.190 nan 0.000 0.487 124 D N 1.060 121.554 120.400 0.157 0.000 2.379 124 D HA 0.109 4.748 4.640 -0.001 0.000 0.218 124 D C 0.666 177.193 176.300 0.379 0.000 1.006 124 D CA 0.785 54.926 54.000 0.235 0.000 0.893 124 D CB 0.950 41.829 40.800 0.131 0.000 1.019 124 D HN 0.672 nan 8.370 nan 0.000 0.503 125 S N -0.343 115.588 115.700 0.385 0.000 2.607 125 S HA 0.624 5.093 4.470 -0.001 0.000 0.273 125 S C -1.051 173.706 174.600 0.261 0.000 1.148 125 S CA -0.726 57.667 58.200 0.322 0.000 0.833 125 S CB 2.657 66.038 63.200 0.301 0.000 1.130 125 S HN -0.161 nan 8.310 nan 0.000 0.470 126 V N 1.795 121.840 119.914 0.218 0.000 2.623 126 V HA 0.550 4.670 4.120 -0.001 0.000 0.304 126 V C -1.059 175.068 176.094 0.055 0.000 1.054 126 V CA -0.619 61.799 62.300 0.197 0.000 0.882 126 V CB 1.632 33.661 31.823 0.343 0.000 1.002 126 V HN 0.939 nan 8.190 nan 0.000 0.424 127 L N 5.825 127.038 121.223 -0.017 0.000 2.298 127 L HA 0.670 5.009 4.340 -0.001 0.000 0.284 127 L C -0.903 175.826 176.870 -0.233 0.000 1.013 127 L CA -0.533 54.213 54.840 -0.157 0.000 0.824 127 L CB 1.588 43.573 42.059 -0.123 0.000 1.221 127 L HN 0.501 nan 8.230 nan 0.000 0.418 128 V N 5.981 125.700 119.914 -0.325 0.000 2.334 128 V HA 0.245 4.364 4.120 -0.001 0.000 0.267 128 V C 1.248 177.072 176.094 -0.450 0.000 1.040 128 V CA 0.199 62.246 62.300 -0.421 0.000 0.866 128 V CB 0.688 32.190 31.823 -0.534 0.000 1.019 128 V HN 1.003 nan 8.190 nan 0.000 0.468 129 A N 4.272 126.781 122.820 -0.519 0.000 1.948 129 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 129 A C 1.523 178.934 177.584 -0.288 0.000 1.177 129 A CA 2.039 53.802 52.037 -0.457 0.000 0.636 129 A CB -0.255 18.344 19.000 -0.669 0.000 0.815 129 A HN 0.911 nan 8.150 nan 0.000 0.449 130 D N -1.029 119.219 120.400 -0.253 0.000 2.491 130 D HA 0.261 4.900 4.640 -0.001 0.000 0.228 130 D C -0.423 175.760 176.300 -0.195 0.000 1.183 130 D CA -0.185 53.741 54.000 -0.123 0.000 0.827 130 D CB -0.197 40.620 40.800 0.029 0.000 0.989 130 D HN 0.063 nan 8.370 nan 0.000 0.494 131 V N 2.687 122.422 119.914 -0.298 0.000 2.325 131 V HA 0.327 4.446 4.120 -0.001 0.000 0.280 131 V C -2.030 173.935 176.094 -0.215 0.000 1.016 131 V CA -1.305 60.791 62.300 -0.341 0.000 0.818 131 V CB 1.722 33.126 31.823 -0.698 0.000 1.019 131 V HN 0.128 nan 8.190 nan 0.000 0.434 132 P HA 0.200 nan 4.420 nan 0.000 0.276 132 P C 1.279 178.618 177.300 0.065 0.000 1.261 132 P CA -0.204 62.886 63.100 -0.017 0.000 0.800 132 P CB 1.581 33.277 31.700 -0.007 0.000 1.066 133 V N -1.324 118.690 119.914 0.167 0.000 2.453 133 V HA -0.261 3.858 4.120 -0.001 0.000 0.252 133 V C 1.953 178.120 176.094 0.120 0.000 1.068 133 V CA 2.015 64.464 62.300 0.247 0.000 1.070 133 V CB -1.793 30.147 31.823 0.194 0.000 0.664 133 V HN 0.356 nan 8.190 nan 0.000 0.461 134 E N 0.689 120.934 120.200 0.076 0.000 2.209 134 E HA -0.125 4.224 4.350 -0.001 0.000 0.196 134 E C 2.031 178.657 176.600 0.042 0.000 0.993 134 E CA 1.509 57.938 56.400 0.048 0.000 0.819 134 E CB -0.199 29.521 29.700 0.033 0.000 0.745 134 E HN 0.731 nan 8.360 nan 0.000 0.477 135 E N -0.887 119.343 120.200 0.049 0.000 2.538 135 E HA 0.092 4.441 4.350 -0.001 0.000 0.207 135 E C 1.273 177.962 176.600 0.149 0.000 1.002 135 E CA 0.334 56.779 56.400 0.075 0.000 0.952 135 E CB 0.699 30.428 29.700 0.049 0.000 1.031 135 E HN 0.226 nan 8.360 nan 0.000 0.476 136 S N 0.445 116.219 115.700 0.123 0.000 2.481 136 S HA 0.003 4.472 4.470 -0.001 0.000 0.231 136 S C 2.153 176.868 174.600 0.192 0.000 0.996 136 S CA 0.655 58.967 58.200 0.186 0.000 0.942 136 S CB 0.002 63.355 63.200 0.256 0.000 0.768 136 S HN 0.195 nan 8.310 nan 0.000 0.520 137 A N 4.033 126.889 122.820 0.060 0.000 1.882 137 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 137 A C 0.577 178.163 177.584 0.004 0.000 1.253 137 A CA 2.126 54.152 52.037 -0.018 0.000 0.664 137 A CB -2.054 16.925 19.000 -0.035 0.000 0.838 137 A HN 0.635 nan 8.150 nan 0.000 0.460 138 P HA -0.133 nan 4.420 nan 0.000 0.218 138 P C 1.180 178.359 177.300 -0.201 0.000 1.149 138 P CA 1.243 64.264 63.100 -0.131 0.000 0.817 138 P CB -0.247 31.324 31.700 -0.215 0.000 0.785 139 F N 1.572 121.516 119.950 -0.010 0.000 2.128 139 F HA -0.031 4.495 4.527 -0.001 0.000 0.295 139 F C 2.877 178.537 175.800 -0.233 0.000 1.100 139 F CA 1.263 59.243 58.000 -0.034 0.000 1.260 139 F CB -1.074 37.947 39.000 0.036 0.000 1.009 139 F HN -0.142 nan 8.300 nan 0.000 0.476 140 R N 0.636 121.174 120.500 0.064 0.000 2.115 140 R HA -0.149 4.190 4.340 -0.001 0.000 0.230 140 R C 1.765 178.022 176.300 -0.072 0.000 1.111 140 R CA 1.579 57.682 56.100 0.005 0.000 0.976 140 R CB -0.943 29.448 30.300 0.153 0.000 0.870 140 R HN 0.326 nan 8.270 nan 0.000 0.445 141 Q N 0.986 120.740 119.800 -0.077 0.000 2.046 141 Q HA -0.030 4.310 4.340 -0.001 0.000 0.200 141 Q C 2.422 178.354 176.000 -0.114 0.000 0.975 141 Q CA 1.707 57.464 55.803 -0.076 0.000 0.836 141 Q CB -0.173 28.529 28.738 -0.060 0.000 0.896 141 Q HN 0.530 nan 8.270 nan 0.000 0.428 142 A N 1.115 123.827 122.820 -0.179 0.000 1.933 142 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 142 A C 2.286 179.724 177.584 -0.243 0.000 1.175 142 A CA 1.570 53.521 52.037 -0.143 0.000 0.628 142 A CB -0.851 18.077 19.000 -0.119 0.000 0.814 142 A HN 0.396 nan 8.150 nan 0.000 0.444 143 A N 0.012 122.431 122.820 -0.670 0.000 1.865 143 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 143 A C 2.164 179.718 177.584 -0.050 0.000 1.191 143 A CA 1.584 53.347 52.037 -0.455 0.000 0.623 143 A CB -0.738 18.048 19.000 -0.358 0.000 0.826 143 A HN 0.477 nan 8.150 nan 0.000 0.444 144 L N -1.089 120.102 121.223 -0.053 0.000 2.079 144 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 144 L C 2.804 179.659 176.870 -0.026 0.000 1.081 144 L CA 1.432 56.271 54.840 -0.001 0.000 0.752 144 L CB -0.530 41.531 42.059 0.003 0.000 0.896 144 L HN 0.370 nan 8.230 nan 0.000 0.433 145 R N -0.674 119.779 120.500 -0.078 0.000 2.152 145 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 145 R C 0.885 176.971 176.300 -0.356 0.000 1.117 145 R CA 1.025 56.997 56.100 -0.214 0.000 0.981 145 R CB -0.210 29.918 30.300 -0.287 0.000 0.870 145 R HN 0.502 nan 8.270 nan 0.000 0.451 146 H N -0.183 118.904 119.070 0.028 0.000 2.486 146 H HA 0.239 4.794 4.556 -0.001 0.000 0.284 146 H C -0.303 175.070 175.328 0.075 0.000 1.103 146 H CA -0.434 55.650 56.048 0.061 0.000 1.089 146 H CB 0.201 30.025 29.762 0.103 0.000 1.603 146 H HN 0.104 nan 8.280 nan 0.000 0.557 147 N N 0.900 119.669 118.700 0.116 0.000 2.725 147 N HA -0.159 4.580 4.740 -0.001 0.000 0.249 147 N C -0.832 174.774 175.510 0.160 0.000 1.103 147 N CA 0.588 53.708 53.050 0.115 0.000 0.707 147 N CB -0.969 37.577 38.487 0.097 0.000 1.043 147 N HN 0.350 nan 8.380 nan 0.000 0.553 148 I N 0.375 121.059 120.570 0.188 0.000 2.412 148 I HA 0.419 4.588 4.170 -0.001 0.000 0.296 148 I C 0.915 177.147 176.117 0.191 0.000 0.987 148 I CA -1.183 60.257 61.300 0.234 0.000 1.180 148 I CB 1.442 39.657 38.000 0.358 0.000 1.340 148 I HN 0.069 nan 8.210 nan 0.000 0.455 149 A N 9.280 132.223 122.820 0.205 0.000 2.354 149 A HA 0.570 4.889 4.320 -0.001 0.000 0.281 149 A C -2.316 175.325 177.584 0.095 0.000 1.174 149 A CA -1.154 50.968 52.037 0.141 0.000 0.828 149 A CB -0.227 18.848 19.000 0.124 0.000 1.099 149 A HN 0.431 nan 8.150 nan 0.000 0.516 150 P HA 0.281 nan 4.420 nan 0.000 0.293 150 P C -0.725 176.495 177.300 -0.133 0.000 1.313 150 P CA -0.151 62.934 63.100 -0.026 0.000 0.787 150 P CB 1.050 32.759 31.700 0.016 0.000 0.910 151 I N 4.854 125.254 120.570 -0.283 0.000 2.342 151 I HA 0.320 4.490 4.170 -0.001 0.000 0.291 151 I C 0.506 176.361 176.117 -0.437 0.000 1.010 151 I CA -0.541 60.552 61.300 -0.345 0.000 1.308 151 I CB -0.358 37.390 38.000 -0.419 0.000 1.400 151 I HN 0.243 nan 8.210 nan 0.000 0.488 152 F N 5.747 125.624 119.950 -0.121 0.000 2.492 152 F HA 0.501 5.028 4.527 -0.001 0.000 0.327 152 F C 0.239 176.017 175.800 -0.037 0.000 1.079 152 F CA -0.863 57.098 58.000 -0.066 0.000 0.967 152 F CB 1.577 40.570 39.000 -0.013 0.000 1.169 152 F HN 0.150 nan 8.300 nan 0.000 0.472 153 I N 2.234 122.868 120.570 0.107 0.000 2.353 153 I HA 0.198 4.367 4.170 -0.001 0.000 0.293 153 I C -0.459 175.708 176.117 0.084 0.000 0.992 153 I CA -0.466 60.867 61.300 0.055 0.000 1.268 153 I CB 1.260 39.185 38.000 -0.125 0.000 1.387 153 I HN 0.524 nan 8.210 nan 0.000 0.478 154 C N 10.053 129.411 119.300 0.097 0.000 2.225 154 C HA 0.575 5.034 4.460 -0.001 0.000 0.323 154 C C -2.097 172.908 174.990 0.025 0.000 1.164 154 C CA -1.907 57.147 59.018 0.060 0.000 1.565 154 C CB -0.235 27.545 27.740 0.066 0.000 2.124 154 C HN 0.576 nan 8.230 nan 0.000 0.461 155 P HA 0.227 nan 4.420 nan 0.000 0.272 155 P C -2.156 175.138 177.300 -0.010 0.000 1.230 155 P CA -0.942 62.142 63.100 -0.027 0.000 0.788 155 P CB 0.582 32.264 31.700 -0.029 0.000 0.949 156 P HA -0.109 nan 4.420 nan 0.000 0.230 156 P C 0.665 177.967 177.300 0.003 0.000 1.158 156 P CA 1.231 64.330 63.100 -0.001 0.000 0.769 156 P CB -0.080 31.620 31.700 0.002 0.000 0.807 157 N N -0.530 118.170 118.700 0.001 0.000 2.203 157 N HA 0.101 4.840 4.740 -0.001 0.000 0.207 157 N C 0.325 175.838 175.510 0.005 0.000 1.130 157 N CA -0.341 52.711 53.050 0.004 0.000 0.861 157 N CB -0.237 38.252 38.487 0.003 0.000 1.005 157 N HN -0.123 nan 8.380 nan 0.000 0.507 158 A N 1.415 124.238 122.820 0.006 0.000 2.565 158 A HA 0.178 4.497 4.320 -0.001 0.000 0.237 158 A C 0.038 177.629 177.584 0.012 0.000 1.053 158 A CA 0.017 52.059 52.037 0.009 0.000 0.755 158 A CB -0.213 18.795 19.000 0.013 0.000 0.980 158 A HN 0.628 nan 8.150 nan 0.000 0.506 159 D N 0.983 121.388 120.400 0.008 0.000 2.437 159 D HA 0.293 4.933 4.640 -0.001 0.000 0.259 159 D C 0.640 176.947 176.300 0.011 0.000 1.118 159 D CA -0.180 53.825 54.000 0.009 0.000 1.017 159 D CB 0.397 41.198 40.800 0.002 0.000 1.120 159 D HN 0.447 nan 8.370 nan 0.000 0.541 160 D N -0.827 119.584 120.400 0.018 0.000 2.133 160 D HA -0.237 4.402 4.640 -0.001 0.000 0.195 160 D C 1.100 177.368 176.300 -0.053 0.000 0.997 160 D CA 1.570 55.583 54.000 0.022 0.000 0.840 160 D CB -0.026 40.791 40.800 0.029 0.000 0.947 160 D HN 0.379 nan 8.370 nan 0.000 0.452 161 D N -0.403 119.962 120.400 -0.058 0.000 2.104 161 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 161 D C 2.134 178.374 176.300 -0.100 0.000 0.994 161 D CA 0.648 54.594 54.000 -0.089 0.000 0.830 161 D CB -0.346 40.421 40.800 -0.056 0.000 0.959 161 D HN 0.249 nan 8.370 nan 0.000 0.452 162 L N 1.099 122.287 121.223 -0.057 0.000 2.056 162 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 162 L C 2.189 179.018 176.870 -0.069 0.000 1.078 162 L CA 1.182 55.993 54.840 -0.049 0.000 0.749 162 L CB -0.606 41.445 42.059 -0.013 0.000 0.901 162 L HN -0.014 nan 8.230 nan 0.000 0.433 163 L N -0.383 120.815 121.223 -0.040 0.000 2.042 163 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 163 L C 2.761 179.568 176.870 -0.107 0.000 1.076 163 L CA 1.767 56.607 54.840 0.000 0.000 0.749 163 L CB -1.228 40.910 42.059 0.132 0.000 0.893 163 L HN 0.382 nan 8.230 nan 0.000 0.432 164 R N -0.741 119.584 120.500 -0.292 0.000 2.096 164 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 164 R C 2.264 178.315 176.300 -0.416 0.000 1.127 164 R CA 1.102 56.903 56.100 -0.498 0.000 0.968 164 R CB -0.172 29.793 30.300 -0.558 0.000 0.861 164 R HN 0.527 nan 8.270 nan 0.000 0.440 165 Q N -0.002 119.577 119.800 -0.368 0.000 2.046 165 Q HA -0.105 4.234 4.340 -0.001 0.000 0.200 165 Q C 2.234 177.919 176.000 -0.526 0.000 0.975 165 Q CA 1.451 56.945 55.803 -0.515 0.000 0.836 165 Q CB -0.017 28.584 28.738 -0.229 0.000 0.896 165 Q HN 0.151 nan 8.270 nan 0.000 0.428 166 V N 1.109 120.838 119.914 -0.310 0.000 2.407 166 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 166 V C 2.246 178.208 176.094 -0.221 0.000 1.055 166 V CA 1.838 63.972 62.300 -0.277 0.000 1.049 166 V CB -0.958 30.823 31.823 -0.070 0.000 0.662 166 V HN 0.398 nan 8.190 nan 0.000 0.455 167 A N 0.618 123.336 122.820 -0.170 0.000 1.898 167 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 167 A C 2.521 180.022 177.584 -0.139 0.000 1.181 167 A CA 2.216 54.202 52.037 -0.085 0.000 0.620 167 A CB -0.607 18.403 19.000 0.016 0.000 0.819 167 A HN 0.680 nan 8.150 nan 0.000 0.442 168 S N -1.837 113.683 115.700 -0.301 0.000 2.425 168 S HA -0.041 4.428 4.470 -0.001 0.000 0.225 168 S C 1.789 176.250 174.600 -0.232 0.000 1.024 168 S CA 1.010 59.024 58.200 -0.311 0.000 0.951 168 S CB -0.604 62.312 63.200 -0.473 0.000 0.796 168 S HN 0.494 nan 8.310 nan 0.000 0.498 169 Y N 2.727 122.858 120.300 -0.281 0.000 2.397 169 Y HA 0.410 4.960 4.550 -0.001 0.000 0.292 169 Y C 1.931 177.757 175.900 -0.123 0.000 1.115 169 Y CA -0.754 57.153 58.100 -0.322 0.000 1.208 169 Y CB -1.173 36.834 38.460 -0.755 0.000 1.046 169 Y HN 0.369 nan 8.280 nan 0.000 0.552 170 G N 0.941 109.748 108.800 0.012 0.000 2.606 170 G HA2 0.479 4.438 3.960 -0.001 0.000 0.252 170 G HA3 0.479 4.438 3.960 -0.001 0.000 0.252 170 G C -0.069 174.926 174.900 0.158 0.000 1.206 170 G CA -0.393 44.881 45.100 0.292 0.000 0.861 170 G HN -0.051 nan 8.290 nan 0.000 0.561 171 R N -0.920 119.653 120.500 0.121 0.000 2.764 171 R HA 0.583 4.922 4.340 -0.001 0.000 0.270 171 R C 0.770 177.063 176.300 -0.012 0.000 1.014 171 R CA 0.040 56.184 56.100 0.074 0.000 0.904 171 R CB 1.089 31.453 30.300 0.106 0.000 1.236 171 R HN 1.348 nan 8.270 nan 0.000 0.466 172 G N 0.791 109.614 108.800 0.039 0.000 5.229 172 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.250 172 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.250 172 G C -0.577 174.347 174.900 0.040 0.000 1.380 172 G CA 1.127 46.190 45.100 -0.063 0.000 0.933 172 G HN 0.811 nan 8.290 nan 0.000 0.731 173 Y N -1.265 118.940 120.300 -0.159 0.000 2.624 173 Y HA 0.713 5.262 4.550 -0.001 0.000 0.334 173 Y C -0.517 175.374 175.900 -0.016 0.000 1.155 173 Y CA -0.573 57.480 58.100 -0.078 0.000 1.046 173 Y CB 0.730 39.196 38.460 0.010 0.000 1.316 173 Y HN 0.317 nan 8.280 nan 0.000 0.457 174 T N 3.045 117.666 114.554 0.111 0.000 2.767 174 T HA 0.201 4.550 4.350 -0.001 0.000 0.288 174 T C -1.434 173.410 174.700 0.239 0.000 0.963 174 T CA -0.254 61.899 62.100 0.088 0.000 1.019 174 T CB 0.175 69.082 68.868 0.065 0.000 0.923 174 T HN 0.574 nan 8.240 nan 0.000 0.468 175 Y N 4.216 124.578 120.300 0.104 0.000 2.486 175 Y HA 0.423 4.972 4.550 -0.001 0.000 0.348 175 Y C -0.431 175.514 175.900 0.075 0.000 1.000 175 Y CA -1.295 56.918 58.100 0.189 0.000 1.253 175 Y CB 0.253 38.790 38.460 0.129 0.000 1.140 175 Y HN 0.450 nan 8.280 nan 0.000 0.526 176 L N 7.739 128.987 121.223 0.043 0.000 2.259 176 L HA 0.382 4.722 4.340 -0.001 0.000 0.288 176 L C -1.089 175.809 176.870 0.046 0.000 1.051 176 L CA -0.193 54.676 54.840 0.050 0.000 0.824 176 L CB 0.266 42.321 42.059 -0.006 0.000 1.206 176 L HN 0.591 nan 8.230 nan 0.000 0.429 177 L N 4.203 125.471 121.223 0.074 0.000 2.410 177 L HA 0.168 4.507 4.340 -0.001 0.000 0.273 177 L C 1.462 178.324 176.870 -0.014 0.000 1.152 177 L CA 0.166 54.980 54.840 -0.042 0.000 0.855 177 L CB 1.297 43.225 42.059 -0.218 0.000 1.129 177 L HN 0.900 nan 8.230 nan 0.000 0.463 178 S N 3.520 119.242 115.700 0.038 0.000 2.496 178 S HA 0.053 4.523 4.470 -0.001 0.000 0.224 178 S C 0.573 175.210 174.600 0.062 0.000 0.996 178 S CA -0.188 58.051 58.200 0.065 0.000 0.927 178 S CB 0.171 63.438 63.200 0.111 0.000 0.774 178 S HN 0.813 nan 8.310 nan 0.000 0.524 179 R N -0.125 120.409 120.500 0.058 0.000 2.826 179 R HA 0.569 4.908 4.340 -0.001 0.000 0.269 179 R C -0.905 175.419 176.300 0.040 0.000 1.031 179 R CA -0.474 55.665 56.100 0.065 0.000 0.900 179 R CB 0.243 30.612 30.300 0.116 0.000 1.318 179 R HN 0.131 nan 8.270 nan 0.000 0.447 180 S N -0.896 114.840 115.700 0.059 0.000 2.694 180 S HA 0.857 5.326 4.470 -0.001 0.000 0.278 180 S C 0.800 175.477 174.600 0.129 0.000 1.152 180 S CA 0.091 58.323 58.200 0.054 0.000 1.010 180 S CB 1.036 64.259 63.200 0.038 0.000 1.104 180 S HN 1.503 nan 8.310 nan 0.000 0.547 181 G N -0.789 108.084 108.800 0.122 0.000 2.484 181 G HA2 0.018 3.978 3.960 -0.001 0.000 0.225 181 G HA3 0.018 3.978 3.960 -0.001 0.000 0.225 181 G C -0.201 174.846 174.900 0.245 0.000 1.250 181 G CA 0.123 45.312 45.100 0.148 0.000 0.926 181 G HN 2.110 nan 8.290 nan 0.000 0.581 182 V N -2.687 117.343 119.914 0.194 0.000 3.181 182 V HA 0.945 5.064 4.120 -0.001 0.000 0.314 182 V C 1.080 177.074 176.094 -0.166 0.000 1.173 182 V CA 0.404 62.788 62.300 0.141 0.000 1.052 182 V CB 1.098 32.949 31.823 0.045 0.000 1.123 182 V HN 2.355 nan 8.190 nan 0.000 0.454 183 T N -0.917 113.335 114.554 -0.503 0.000 2.932 183 T HA 0.637 4.986 4.350 -0.001 0.000 0.312 183 T C 0.322 174.813 174.700 -0.349 0.000 1.071 183 T CA 0.527 62.162 62.100 -0.775 0.000 1.128 183 T CB 0.423 68.898 68.868 -0.655 0.000 0.984 183 T HN 2.377 nan 8.240 nan 0.000 0.549 196 L N 1.024 122.236 121.223 -0.019 0.000 2.046 196 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 196 L C 2.714 179.567 176.870 -0.028 0.000 1.077 196 L CA 2.065 56.898 54.840 -0.012 0.000 0.747 196 L CB -0.473 41.586 42.059 0.001 0.000 0.896 196 L HN 0.581 nan 8.230 nan 0.000 0.432 197 I N 0.250 120.799 120.570 -0.034 0.000 2.226 197 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 197 I C 3.150 179.221 176.117 -0.076 0.000 1.100 197 I CA 1.664 62.936 61.300 -0.048 0.000 1.374 197 I CB -0.775 37.199 38.000 -0.043 0.000 1.057 197 I HN 0.365 nan 8.210 nan 0.000 0.413 198 E N 1.306 121.456 120.200 -0.083 0.000 2.072 198 E HA -0.266 4.083 4.350 -0.001 0.000 0.191 198 E C 2.087 178.580 176.600 -0.178 0.000 0.985 198 E CA 1.539 57.870 56.400 -0.116 0.000 0.801 198 E CB -0.445 29.196 29.700 -0.098 0.000 0.750 198 E HN 0.308 nan 8.360 nan 0.000 0.452 199 K N -0.173 120.124 120.400 -0.171 0.000 2.057 199 K HA 0.101 4.420 4.320 -0.001 0.000 0.207 199 K C 2.153 178.569 176.600 -0.306 0.000 1.049 199 K CA 0.991 57.106 56.287 -0.287 0.000 0.931 199 K CB -0.434 31.995 32.500 -0.117 0.000 0.714 199 K HN 0.408 nan 8.250 nan 0.000 0.440 200 L N 0.459 121.618 121.223 -0.106 0.000 2.042 200 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 200 L C 2.121 178.938 176.870 -0.089 0.000 1.076 200 L CA 1.513 56.337 54.840 -0.028 0.000 0.749 200 L CB -0.323 41.728 42.059 -0.014 0.000 0.893 200 L HN 0.159 nan 8.230 nan 0.000 0.432 201 K N -0.319 119.989 120.400 -0.153 0.000 2.097 201 K HA -0.212 4.107 4.320 -0.001 0.000 0.205 201 K C 2.016 178.436 176.600 -0.299 0.000 1.050 201 K CA 1.170 57.340 56.287 -0.194 0.000 0.938 201 K CB -0.114 32.282 32.500 -0.174 0.000 0.718 201 K HN 0.299 nan 8.250 nan 0.000 0.442 202 E N 0.227 120.218 120.200 -0.348 0.000 2.153 202 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 202 E C 0.605 177.031 176.600 -0.289 0.000 0.988 202 E CA 1.080 57.232 56.400 -0.413 0.000 0.811 202 E CB 0.137 29.496 29.700 -0.569 0.000 0.746 202 E HN 0.330 nan 8.360 nan 0.000 0.466 203 Y N -0.349 119.929 120.300 -0.038 0.000 2.532 203 Y HA 0.160 4.709 4.550 -0.001 0.000 0.283 203 Y C -0.314 175.687 175.900 0.168 0.000 1.181 203 Y CA 0.133 58.279 58.100 0.075 0.000 1.256 203 Y CB -0.511 37.946 38.460 -0.004 0.000 1.112 203 Y HN 0.121 nan 8.280 nan 0.000 0.521 204 H N -1.503 117.599 119.070 0.052 0.000 2.713 204 H HA -0.113 4.442 4.556 -0.001 0.000 0.311 204 H C 0.742 176.078 175.328 0.013 0.000 1.175 204 H CA -0.106 55.953 56.048 0.018 0.000 1.143 204 H CB -1.463 28.310 29.762 0.018 0.000 1.434 204 H HN 0.408 nan 8.280 nan 0.000 0.418 205 A N 0.208 123.076 122.820 0.080 0.000 2.346 205 A HA 0.718 5.037 4.320 -0.001 0.000 0.252 205 A C 1.051 178.640 177.584 0.009 0.000 1.089 205 A CA -0.063 52.001 52.037 0.044 0.000 0.797 205 A CB 0.372 19.393 19.000 0.034 0.000 1.047 205 A HN 0.839 nan 8.150 nan 0.000 0.494 206 A N 1.467 124.290 122.820 0.006 0.000 2.466 206 A HA 0.503 4.822 4.320 -0.001 0.000 0.238 206 A C -2.246 175.280 177.584 -0.096 0.000 1.074 206 A CA -0.924 51.101 52.037 -0.020 0.000 0.774 206 A CB -0.872 18.132 19.000 0.007 0.000 1.015 206 A HN 0.618 nan 8.150 nan 0.000 0.498 207 P HA 0.160 nan 4.420 nan 0.000 0.263 207 P C -0.424 176.725 177.300 -0.252 0.000 1.175 207 P CA 0.799 63.639 63.100 -0.433 0.000 0.761 207 P CB 0.441 31.443 31.700 -1.164 0.000 0.794 208 A N 4.377 127.101 122.820 -0.159 0.000 2.331 208 A HA 0.510 4.829 4.320 -0.001 0.000 0.283 208 A C -0.472 177.085 177.584 -0.046 0.000 1.142 208 A CA -0.399 51.610 52.037 -0.047 0.000 0.812 208 A CB -0.073 18.904 19.000 -0.038 0.000 1.074 208 A HN 0.513 nan 8.150 nan 0.000 0.497 209 L N 2.525 123.740 121.223 -0.014 0.000 2.349 209 L HA 0.368 4.707 4.340 -0.001 0.000 0.278 209 L C 0.218 176.961 176.870 -0.212 0.000 0.996 209 L CA -0.327 54.442 54.840 -0.118 0.000 0.825 209 L CB 1.731 43.626 42.059 -0.274 0.000 1.243 209 L HN 0.871 nan 8.230 nan 0.000 0.412 210 Q N 1.784 121.497 119.800 -0.146 0.000 2.286 210 Q HA 0.542 4.882 4.340 -0.001 0.000 0.257 210 Q C -0.267 175.635 176.000 -0.163 0.000 0.941 210 Q CA -0.204 55.519 55.803 -0.133 0.000 0.912 210 Q CB 1.657 30.375 28.738 -0.033 0.000 1.192 210 Q HN 0.808 nan 8.270 nan 0.000 0.410 211 G N 1.787 110.491 108.800 -0.160 0.000 2.818 211 G HA2 0.667 4.627 3.960 -0.001 0.000 0.286 211 G HA3 0.667 4.627 3.960 -0.001 0.000 0.286 211 G C -1.468 173.691 174.900 0.433 0.000 1.364 211 G CA -0.631 44.517 45.100 0.079 0.000 0.938 211 G HN 0.647 nan 8.290 nan 0.000 0.490 212 F N -0.946 119.091 119.950 0.145 0.000 2.134 212 F HA 0.034 4.561 4.527 -0.001 0.000 0.495 212 F C 1.382 177.232 175.800 0.084 0.000 1.259 212 F CA 1.298 59.367 58.000 0.114 0.000 1.591 212 F CB -0.933 38.143 39.000 0.126 0.000 2.539 212 F HN 2.031 nan 8.300 nan 0.000 0.726 213 G N 2.101 110.985 108.800 0.140 0.000 2.179 213 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.260 213 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.260 213 G C 0.115 175.089 174.900 0.124 0.000 0.977 213 G CA -0.088 45.081 45.100 0.115 0.000 0.641 213 G HN 0.811 nan 8.290 nan 0.000 0.533 214 I N 2.507 123.167 120.570 0.150 0.000 2.406 214 I HA 0.334 4.503 4.170 -0.001 0.000 0.293 214 I C 1.325 177.571 176.117 0.215 0.000 1.101 214 I CA 1.241 62.641 61.300 0.166 0.000 1.334 214 I CB 0.438 38.547 38.000 0.181 0.000 1.421 214 I HN 0.439 nan 8.210 nan 0.000 0.513 215 S N 2.682 118.505 115.700 0.205 0.000 2.893 215 S HA 0.206 4.675 4.470 -0.001 0.000 0.258 215 S C 0.251 175.040 174.600 0.315 0.000 1.034 215 S CA -0.350 58.030 58.200 0.300 0.000 1.167 215 S CB 0.227 63.534 63.200 0.178 0.000 1.137 215 S HN 0.578 nan 8.310 nan 0.000 0.650 216 S N 0.206 116.006 115.700 0.166 0.000 2.569 216 S HA 0.694 5.164 4.470 -0.001 0.000 0.280 216 S C -2.809 171.777 174.600 -0.023 0.000 1.111 216 S CA -1.256 56.995 58.200 0.086 0.000 0.887 216 S CB 1.632 64.877 63.200 0.074 0.000 1.095 216 S HN -0.109 nan 8.310 nan 0.000 0.476 217 P HA -0.178 nan 4.420 nan 0.000 0.216 217 P C 1.450 178.708 177.300 -0.070 0.000 1.150 217 P CA 1.657 64.676 63.100 -0.136 0.000 0.843 217 P CB -0.030 31.587 31.700 -0.138 0.000 0.787 218 E N 0.058 120.238 120.200 -0.033 0.000 2.204 218 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 218 E C 1.845 178.443 176.600 -0.002 0.000 0.990 218 E CA 0.994 57.385 56.400 -0.015 0.000 0.821 218 E CB -0.837 28.862 29.700 -0.003 0.000 0.750 218 E HN 0.334 nan 8.360 nan 0.000 0.477 219 Q N 0.636 120.442 119.800 0.010 0.000 2.172 219 Q HA -0.067 4.273 4.340 -0.001 0.000 0.200 219 Q C 2.379 178.395 176.000 0.026 0.000 0.964 219 Q CA 1.387 57.208 55.803 0.029 0.000 0.855 219 Q CB 0.207 28.978 28.738 0.055 0.000 0.918 219 Q HN 0.215 nan 8.270 nan 0.000 0.444 220 V N 0.075 119.994 119.914 0.009 0.000 2.358 220 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 220 V C 2.116 178.213 176.094 0.006 0.000 1.047 220 V CA 1.814 64.124 62.300 0.016 0.000 1.035 220 V CB -0.446 31.359 31.823 -0.030 0.000 0.658 220 V HN 0.260 nan 8.190 nan 0.000 0.452 221 S N 0.303 115.996 115.700 -0.013 0.000 2.368 221 S HA -0.161 4.309 4.470 -0.001 0.000 0.225 221 S C 2.233 176.832 174.600 -0.001 0.000 1.030 221 S CA 1.434 59.628 58.200 -0.010 0.000 0.999 221 S CB -0.482 62.707 63.200 -0.018 0.000 0.844 221 S HN 0.644 nan 8.310 nan 0.000 0.459 222 A N 1.625 124.447 122.820 0.003 0.000 1.902 222 A HA 0.090 4.410 4.320 -0.001 0.000 0.217 222 A C 2.362 179.951 177.584 0.008 0.000 1.181 222 A CA 1.735 53.776 52.037 0.006 0.000 0.623 222 A CB -1.134 17.872 19.000 0.011 0.000 0.818 222 A HN 0.511 nan 8.150 nan 0.000 0.443 223 A N -0.491 122.338 122.820 0.014 0.000 1.865 223 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 223 A C 2.241 179.829 177.584 0.007 0.000 1.191 223 A CA 1.972 54.017 52.037 0.013 0.000 0.623 223 A CB -1.070 17.943 19.000 0.023 0.000 0.826 223 A HN 0.439 nan 8.150 nan 0.000 0.444 224 V N -0.091 119.831 119.914 0.012 0.000 2.343 224 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 224 V C 2.636 178.731 176.094 0.001 0.000 1.051 224 V CA 2.292 64.598 62.300 0.011 0.000 1.036 224 V CB -0.828 31.005 31.823 0.017 0.000 0.654 224 V HN 0.659 nan 8.190 nan 0.000 0.451 225 R N 0.328 120.828 120.500 -0.000 0.000 2.152 225 R HA -0.098 4.242 4.340 -0.001 0.000 0.232 225 R C 2.066 178.361 176.300 -0.008 0.000 1.117 225 R CA 1.387 57.484 56.100 -0.004 0.000 0.981 225 R CB -0.337 29.961 30.300 -0.003 0.000 0.870 225 R HN 0.502 nan 8.270 nan 0.000 0.451 226 A N -0.821 121.994 122.820 -0.007 0.000 2.206 226 A HA 0.177 4.497 4.320 -0.001 0.000 0.211 226 A C 1.449 179.022 177.584 -0.020 0.000 1.158 226 A CA 0.975 53.005 52.037 -0.011 0.000 0.761 226 A CB -0.090 18.906 19.000 -0.008 0.000 0.801 226 A HN 0.573 nan 8.150 nan 0.000 0.473 227 G N -2.496 106.292 108.800 -0.020 0.000 2.211 227 G HA2 0.169 4.128 3.960 -0.001 0.000 0.201 227 G HA3 0.169 4.128 3.960 -0.001 0.000 0.201 227 G C 0.448 175.326 174.900 -0.037 0.000 0.997 227 G CA 0.111 45.192 45.100 -0.031 0.000 0.652 227 G HN 1.461 nan 8.290 nan 0.000 0.500 228 A N 0.402 123.206 122.820 -0.028 0.000 2.386 228 A HA 0.788 5.107 4.320 -0.001 0.000 0.248 228 A C 1.645 179.214 177.584 -0.026 0.000 1.082 228 A CA 1.045 53.062 52.037 -0.034 0.000 0.789 228 A CB 0.679 19.666 19.000 -0.022 0.000 1.025 228 A HN 1.699 nan 8.150 nan 0.000 0.490 229 A N 0.833 123.624 122.820 -0.049 0.000 2.169 229 A HA 0.501 4.820 4.320 -0.001 0.000 0.212 229 A C 1.131 178.782 177.584 0.112 0.000 1.153 229 A CA 1.426 53.457 52.037 -0.009 0.000 0.756 229 A CB -0.567 18.302 19.000 -0.218 0.000 0.813 229 A HN 2.305 nan 8.150 nan 0.000 0.471 230 G N -2.866 105.975 108.800 0.067 0.000 2.321 230 G HA2 0.613 4.573 3.960 -0.001 0.000 0.296 230 G HA3 0.613 4.573 3.960 -0.001 0.000 0.296 230 G C -1.325 173.594 174.900 0.031 0.000 1.287 230 G CA 0.037 45.187 45.100 0.083 0.000 0.846 230 G HN 1.203 nan 8.290 nan 0.000 0.508 231 A N -0.829 122.018 122.820 0.045 0.000 2.515 231 A HA 0.856 5.175 4.320 -0.001 0.000 0.298 231 A C -1.072 176.497 177.584 -0.026 0.000 1.059 231 A CA -0.571 51.483 52.037 0.029 0.000 0.698 231 A CB 1.333 20.400 19.000 0.112 0.000 1.289 231 A HN 0.913 nan 8.150 nan 0.000 0.404 232 I N 1.074 121.607 120.570 -0.061 0.000 2.441 232 I HA 0.562 4.731 4.170 -0.001 0.000 0.295 232 I C 0.157 176.310 176.117 0.060 0.000 0.994 232 I CA -0.430 60.821 61.300 -0.081 0.000 1.144 232 I CB 2.151 40.104 38.000 -0.078 0.000 1.314 232 I HN 0.538 nan 8.210 nan 0.000 0.445 233 S N 3.257 118.995 115.700 0.064 0.000 2.672 233 S HA 0.698 5.167 4.470 -0.001 0.000 0.291 233 S C 0.124 174.862 174.600 0.230 0.000 1.145 233 S CA -0.270 58.063 58.200 0.222 0.000 1.013 233 S CB 1.467 64.944 63.200 0.463 0.000 1.017 233 S HN 0.852 nan 8.310 nan 0.000 0.487 234 G N 2.176 111.096 108.800 0.201 0.000 2.732 234 G HA2 0.100 4.060 3.960 -0.001 0.000 0.206 234 G HA3 0.100 4.060 3.960 -0.001 0.000 0.206 234 G C 1.278 176.296 174.900 0.196 0.000 1.253 234 G CA 0.447 45.712 45.100 0.274 0.000 0.796 234 G HN 0.647 nan 8.290 nan 0.000 0.616 235 S N 1.521 117.261 115.700 0.066 0.000 2.387 235 S HA -0.147 4.322 4.470 -0.001 0.000 0.230 235 S C 2.679 177.285 174.600 0.010 0.000 1.035 235 S CA 1.608 59.822 58.200 0.025 0.000 1.014 235 S CB -0.399 62.779 63.200 -0.037 0.000 0.836 235 S HN 0.611 nan 8.310 nan 0.000 0.466 236 A N 1.420 124.255 122.820 0.024 0.000 1.933 236 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 236 A C 1.996 179.444 177.584 -0.226 0.000 1.175 236 A CA 1.162 53.133 52.037 -0.109 0.000 0.628 236 A CB -0.490 18.530 19.000 0.033 0.000 0.814 236 A HN 0.430 nan 8.150 nan 0.000 0.444 237 I N -0.256 120.323 120.570 0.014 0.000 2.233 237 I HA -0.129 4.041 4.170 -0.001 0.000 0.243 237 I C 2.464 178.585 176.117 0.006 0.000 1.093 237 I CA 1.080 62.410 61.300 0.051 0.000 1.380 237 I CB -1.317 36.796 38.000 0.188 0.000 1.067 237 I HN 0.138 nan 8.210 nan 0.000 0.413 238 V N 1.708 121.651 119.914 0.048 0.000 2.490 238 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 238 V C 3.070 179.159 176.094 -0.008 0.000 1.061 238 V CA 2.288 64.611 62.300 0.038 0.000 1.064 238 V CB -1.503 30.377 31.823 0.095 0.000 0.670 238 V HN 0.548 nan 8.190 nan 0.000 0.461 239 K N 0.292 120.667 120.400 -0.041 0.000 2.147 239 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 239 K C 1.882 178.436 176.600 -0.076 0.000 1.049 239 K CA 1.917 58.167 56.287 -0.062 0.000 0.936 239 K CB -0.826 31.619 32.500 -0.091 0.000 0.722 239 K HN 0.575 nan 8.250 nan 0.000 0.446 240 I N 0.127 120.635 120.570 -0.104 0.000 2.394 240 I HA -0.161 4.008 4.170 -0.001 0.000 0.251 240 I C 2.358 178.449 176.117 -0.044 0.000 1.136 240 I CA 1.003 62.249 61.300 -0.090 0.000 1.425 240 I CB -0.201 37.733 38.000 -0.110 0.000 1.079 240 I HN 0.249 nan 8.210 nan 0.000 0.425 241 I N 1.123 121.674 120.570 -0.031 0.000 2.193 241 I HA -0.265 3.904 4.170 -0.001 0.000 0.240 241 I C 2.597 178.704 176.117 -0.016 0.000 1.084 241 I CA 1.579 62.868 61.300 -0.018 0.000 1.365 241 I CB -0.427 37.565 38.000 -0.013 0.000 1.064 241 I HN 0.299 nan 8.210 nan 0.000 0.410 242 E N 1.770 121.961 120.200 -0.015 0.000 2.338 242 E HA -0.170 4.179 4.350 -0.001 0.000 0.197 242 E C 2.046 178.637 176.600 -0.014 0.000 1.007 242 E CA 1.256 57.650 56.400 -0.011 0.000 0.849 242 E CB -0.225 29.470 29.700 -0.007 0.000 0.774 242 E HN 0.429 nan 8.360 nan 0.000 0.506 243 K N 1.402 121.789 120.400 -0.022 0.000 2.361 243 K HA 0.098 4.418 4.320 -0.001 0.000 0.196 243 K C 1.252 177.842 176.600 -0.016 0.000 1.039 243 K CA 0.885 57.158 56.287 -0.022 0.000 1.001 243 K CB -0.407 32.073 32.500 -0.033 0.000 0.795 243 K HN 0.176 nan 8.250 nan 0.000 0.495 244 N N 0.325 119.017 118.700 -0.015 0.000 2.351 244 N HA 0.227 4.966 4.740 -0.001 0.000 0.254 244 N C 0.853 176.358 175.510 -0.007 0.000 1.241 244 N CA -0.086 52.958 53.050 -0.010 0.000 0.883 244 N CB 0.710 39.192 38.487 -0.009 0.000 1.202 244 N HN 0.228 nan 8.380 nan 0.000 0.512 245 L N 0.428 121.647 121.223 -0.007 0.000 2.079 245 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 245 L C 2.274 179.142 176.870 -0.003 0.000 1.081 245 L CA 1.414 56.251 54.840 -0.005 0.000 0.752 245 L CB -0.278 41.779 42.059 -0.003 0.000 0.896 245 L HN 0.177 nan 8.230 nan 0.000 0.433 246 A N -0.791 122.028 122.820 -0.003 0.000 2.206 246 A HA -0.006 4.314 4.320 -0.001 0.000 0.211 246 A C 1.217 178.801 177.584 -0.001 0.000 1.158 246 A CA 0.893 52.929 52.037 -0.002 0.000 0.761 246 A CB -0.220 18.779 19.000 -0.002 0.000 0.801 246 A HN 0.428 nan 8.150 nan 0.000 0.473 247 S N -1.493 114.206 115.700 -0.002 0.000 2.158 247 S HA 0.470 4.940 4.470 -0.001 0.000 0.160 247 S C -2.264 172.336 174.600 -0.000 0.000 1.693 247 S CA -1.085 57.115 58.200 -0.001 0.000 1.251 247 S CB 1.232 64.432 63.200 -0.001 0.000 1.153 247 S HN 0.012 nan 8.310 nan 0.000 0.439 248 P HA -0.148 nan 4.420 nan 0.000 0.216 248 P C 1.960 179.261 177.300 0.003 0.000 1.153 248 P CA 2.370 65.470 63.100 0.000 0.000 0.858 248 P CB 0.009 31.709 31.700 0.000 0.000 0.789 249 K N 0.269 120.671 120.400 0.003 0.000 2.057 249 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 249 K C 2.130 178.734 176.600 0.007 0.000 1.050 249 K CA 1.932 58.222 56.287 0.005 0.000 0.935 249 K CB -1.827 30.676 32.500 0.005 0.000 0.715 249 K HN 0.284 nan 8.250 nan 0.000 0.439 250 Q N -0.966 118.838 119.800 0.005 0.000 2.167 250 Q HA -0.029 4.310 4.340 -0.001 0.000 0.202 250 Q C 2.263 178.267 176.000 0.007 0.000 0.970 250 Q CA 1.361 57.168 55.803 0.006 0.000 0.855 250 Q CB -0.119 28.621 28.738 0.003 0.000 0.911 250 Q HN 0.682 nan 8.270 nan 0.000 0.438 251 M N 0.106 119.708 119.600 0.005 0.000 2.086 251 M HA -0.196 4.283 4.480 -0.001 0.000 0.261 251 M C 1.768 178.075 176.300 0.013 0.000 1.067 251 M CA 1.462 56.765 55.300 0.004 0.000 1.116 251 M CB -0.020 32.580 32.600 0.000 0.000 1.348 251 M HN 0.322 nan 8.290 nan 0.000 0.407 252 L N 0.002 121.234 121.223 0.014 0.000 2.046 252 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 252 L C 2.803 179.690 176.870 0.028 0.000 1.077 252 L CA 1.134 55.986 54.840 0.021 0.000 0.747 252 L CB -1.179 40.890 42.059 0.016 0.000 0.896 252 L HN 0.393 nan 8.230 nan 0.000 0.432 253 A N 0.157 122.991 122.820 0.023 0.000 1.883 253 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 253 A C 2.195 179.801 177.584 0.036 0.000 1.186 253 A CA 1.846 53.898 52.037 0.025 0.000 0.624 253 A CB -0.473 18.538 19.000 0.018 0.000 0.822 253 A HN 0.462 nan 8.150 nan 0.000 0.444 254 E N -0.419 119.802 120.200 0.035 0.000 2.150 254 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 254 E C 1.944 178.595 176.600 0.086 0.000 0.985 254 E CA 0.804 57.232 56.400 0.047 0.000 0.814 254 E CB -0.219 29.493 29.700 0.021 0.000 0.752 254 E HN 0.626 nan 8.360 nan 0.000 0.466 255 L N 0.534 121.804 121.223 0.079 0.000 2.056 255 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 255 L C 2.741 179.697 176.870 0.143 0.000 1.078 255 L CA 1.029 55.944 54.840 0.125 0.000 0.749 255 L CB -0.326 41.784 42.059 0.085 0.000 0.901 255 L HN 0.068 nan 8.230 nan 0.000 0.433 256 R N -0.183 120.369 120.500 0.088 0.000 2.081 256 R HA -0.155 4.185 4.340 -0.001 0.000 0.235 256 R C 2.350 178.686 176.300 0.059 0.000 1.131 256 R CA 1.837 57.976 56.100 0.065 0.000 0.960 256 R CB -0.085 30.239 30.300 0.040 0.000 0.856 256 R HN 0.221 nan 8.270 nan 0.000 0.436 257 S N 0.282 116.026 115.700 0.072 0.000 2.368 257 S HA -0.130 4.340 4.470 -0.001 0.000 0.224 257 S C 1.410 176.055 174.600 0.076 0.000 1.029 257 S CA 1.240 59.476 58.200 0.060 0.000 0.988 257 S CB -0.387 62.853 63.200 0.066 0.000 0.838 257 S HN 0.375 nan 8.310 nan 0.000 0.462 258 F N 2.495 122.434 119.950 -0.019 0.000 2.113 258 F HA -0.079 4.448 4.527 -0.001 0.000 0.297 258 F C 2.165 177.916 175.800 -0.081 0.000 1.103 258 F CA 0.922 58.902 58.000 -0.035 0.000 1.248 258 F CB -0.636 38.367 39.000 0.005 0.000 0.999 258 F HN -0.051 nan 8.300 nan 0.000 0.475 259 V N 0.404 120.300 119.914 -0.031 0.000 2.343 259 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 259 V C 2.663 178.604 176.094 -0.256 0.000 1.051 259 V CA 2.045 64.273 62.300 -0.119 0.000 1.036 259 V CB -1.272 30.646 31.823 0.159 0.000 0.654 259 V HN 0.574 nan 8.190 nan 0.000 0.451 260 S N 1.044 116.660 115.700 -0.140 0.000 2.382 260 S HA -0.140 4.330 4.470 -0.001 0.000 0.228 260 S C 2.067 176.542 174.600 -0.208 0.000 1.027 260 S CA 1.335 59.456 58.200 -0.131 0.000 0.991 260 S CB -0.494 62.668 63.200 -0.064 0.000 0.823 260 S HN 0.572 nan 8.310 nan 0.000 0.469 261 A N 2.222 124.884 122.820 -0.263 0.000 1.897 261 A HA 0.140 4.460 4.320 -0.001 0.000 0.215 261 A C 2.373 179.704 177.584 -0.423 0.000 1.181 261 A CA 1.545 53.415 52.037 -0.279 0.000 0.620 261 A CB -0.605 18.253 19.000 -0.237 0.000 0.821 261 A HN 0.477 nan 8.150 nan 0.000 0.443 262 M N -0.474 118.688 119.600 -0.730 0.000 2.132 262 M HA -0.095 4.385 4.480 -0.001 0.000 0.263 262 M C 2.076 177.902 176.300 -0.789 0.000 1.065 262 M CA 1.899 56.606 55.300 -0.988 0.000 1.122 262 M CB -1.012 30.453 32.600 -1.892 0.000 1.365 262 M HN 0.427 nan 8.290 nan 0.000 0.411 263 K N 0.982 120.995 120.400 -0.644 0.000 2.097 263 K HA 0.030 4.350 4.320 -0.001 0.000 0.205 263 K C 1.880 178.383 176.600 -0.162 0.000 1.050 263 K CA 1.700 57.832 56.287 -0.258 0.000 0.938 263 K CB -0.587 31.858 32.500 -0.092 0.000 0.718 263 K HN 0.185 nan 8.250 nan 0.000 0.442 264 A N 0.721 123.436 122.820 -0.176 0.000 1.940 264 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 264 A C 2.351 179.873 177.584 -0.103 0.000 1.176 264 A CA 2.075 54.044 52.037 -0.115 0.000 0.631 264 A CB -1.089 17.845 19.000 -0.111 0.000 0.814 264 A HN 0.436 nan 8.150 nan 0.000 0.446 265 A N 0.076 122.811 122.820 -0.143 0.000 2.125 265 A HA -0.015 4.304 4.320 -0.001 0.000 0.219 265 A C 2.321 179.864 177.584 -0.067 0.000 1.156 265 A CA 2.001 53.974 52.037 -0.108 0.000 0.671 265 A CB -0.695 18.222 19.000 -0.139 0.000 0.794 265 A HN 1.013 nan 8.150 nan 0.000 0.459 266 S N -0.826 114.839 115.700 -0.058 0.000 2.501 266 S HA 0.141 4.611 4.470 -0.001 0.000 0.220 266 S C 0.954 175.554 174.600 -0.001 0.000 0.997 266 S CA -0.455 57.740 58.200 -0.009 0.000 0.919 266 S CB -0.070 63.148 63.200 0.030 0.000 0.778 266 S HN 0.540 nan 8.310 nan 0.000 0.523 267 R N 1.306 121.797 120.500 -0.015 0.000 2.582 267 R HA 0.640 4.979 4.340 -0.001 0.000 0.271 267 R C 0.527 176.822 176.300 -0.007 0.000 1.078 267 R CA 0.155 56.250 56.100 -0.008 0.000 1.127 267 R CB 0.527 30.818 30.300 -0.015 0.000 1.038 267 R HN 0.390 nan 8.270 nan 0.000 0.500 268 A N 0.000 122.819 122.820 -0.001 0.000 2.254 268 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 268 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 268 A CB 0.000 19.002 19.000 0.003 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486