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 1a5s_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSRSG VTGAENXXXX XXXXLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.633 176.600 0.056 0.000 1.382 2 E CA 0.000 56.453 56.400 0.089 0.000 0.976 2 E CB 0.000 29.734 29.700 0.056 0.000 0.812 3 R N -0.027 120.475 120.500 0.003 0.000 2.096 3 R HA 0.019 4.359 4.340 -0.001 0.000 0.235 3 R C 1.509 177.720 176.300 -0.149 0.000 1.127 3 R CA 1.815 57.854 56.100 -0.102 0.000 0.968 3 R CB -0.320 29.864 30.300 -0.194 0.000 0.861 3 R HN 0.208 nan 8.270 nan 0.000 0.440 4 Y N 0.534 120.819 120.300 -0.024 0.000 2.200 4 Y HA -0.099 4.450 4.550 -0.001 0.000 0.290 4 Y C 2.234 178.094 175.900 -0.067 0.000 1.137 4 Y CA 1.450 59.485 58.100 -0.108 0.000 1.163 4 Y CB -0.230 38.259 38.460 0.048 0.000 0.988 4 Y HN 0.161 nan 8.280 nan 0.000 0.518 5 E N 0.325 120.665 120.200 0.233 0.000 2.049 5 E HA -0.284 4.065 4.350 -0.001 0.000 0.198 5 E C 1.740 178.432 176.600 0.153 0.000 1.007 5 E CA 1.840 58.375 56.400 0.226 0.000 0.809 5 E CB -0.370 29.430 29.700 0.167 0.000 0.749 5 E HN 0.652 nan 8.360 nan 0.000 0.450 6 N N 0.522 119.265 118.700 0.072 0.000 2.069 6 N HA -0.195 4.544 4.740 -0.001 0.000 0.191 6 N C 1.971 177.492 175.510 0.018 0.000 1.031 6 N CA 0.823 53.897 53.050 0.040 0.000 0.852 6 N CB -0.191 38.301 38.487 0.008 0.000 1.018 6 N HN 0.047 nan 8.380 nan 0.000 0.423 7 L N 0.334 121.519 121.223 -0.064 0.000 2.042 7 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 7 L C 1.460 178.300 176.870 -0.051 0.000 1.076 7 L CA 1.706 56.465 54.840 -0.135 0.000 0.749 7 L CB -0.576 41.291 42.059 -0.319 0.000 0.893 7 L HN 0.060 nan 8.230 nan 0.000 0.432 8 F N -0.254 119.752 119.950 0.093 0.000 2.456 8 F HA 0.113 4.640 4.527 -0.001 0.000 0.298 8 F C 2.391 178.228 175.800 0.061 0.000 1.104 8 F CA 0.474 58.523 58.000 0.082 0.000 1.435 8 F CB -1.367 37.694 39.000 0.102 0.000 1.078 8 F HN 0.214 nan 8.300 nan 0.000 0.546 9 A N 0.241 123.194 122.820 0.222 0.000 1.841 9 A HA -0.168 4.151 4.320 -0.001 0.000 0.214 9 A C 2.231 179.879 177.584 0.107 0.000 1.195 9 A CA 1.364 53.485 52.037 0.141 0.000 0.611 9 A CB -0.715 18.347 19.000 0.103 0.000 0.835 9 A HN 0.385 nan 8.150 nan 0.000 0.443 10 Q N -0.642 119.208 119.800 0.084 0.000 2.061 10 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 10 Q C 2.037 178.081 176.000 0.074 0.000 0.984 10 Q CA 1.345 57.185 55.803 0.061 0.000 0.846 10 Q CB -0.650 28.111 28.738 0.038 0.000 0.902 10 Q HN 0.435 nan 8.270 nan 0.000 0.421 11 L N 2.141 123.425 121.223 0.102 0.000 1.944 11 L HA -0.272 4.068 4.340 -0.001 0.000 0.218 11 L C 2.386 179.320 176.870 0.107 0.000 1.075 11 L CA 2.565 57.477 54.840 0.118 0.000 0.767 11 L CB -1.323 40.852 42.059 0.193 0.000 0.890 11 L HN 0.473 nan 8.230 nan 0.000 0.434 12 N N -0.958 117.819 118.700 0.128 0.000 2.069 12 N HA -0.275 4.464 4.740 -0.001 0.000 0.191 12 N C 1.695 177.240 175.510 0.060 0.000 1.031 12 N CA 1.808 54.907 53.050 0.082 0.000 0.852 12 N CB -0.506 38.025 38.487 0.073 0.000 1.018 12 N HN 0.442 nan 8.380 nan 0.000 0.423 13 D N -0.060 120.378 120.400 0.064 0.000 2.133 13 D HA -0.249 4.391 4.640 -0.001 0.000 0.192 13 D C 1.685 178.009 176.300 0.039 0.000 1.001 13 D CA 1.209 55.238 54.000 0.048 0.000 0.844 13 D CB -0.159 40.670 40.800 0.049 0.000 0.944 13 D HN 0.368 nan 8.370 nan 0.000 0.447 14 R N 0.213 120.738 120.500 0.042 0.000 2.547 14 R HA 0.117 4.457 4.340 -0.001 0.000 0.258 14 R C -0.290 176.029 176.300 0.032 0.000 1.115 14 R CA -0.220 55.900 56.100 0.033 0.000 1.152 14 R CB -0.322 29.997 30.300 0.033 0.000 1.221 14 R HN 0.047 nan 8.270 nan 0.000 0.539 15 R N 1.391 121.911 120.500 0.034 0.000 2.965 15 R HA -0.212 4.128 4.340 -0.001 0.000 0.245 15 R C -1.042 175.277 176.300 0.032 0.000 0.861 15 R CA 1.247 57.364 56.100 0.029 0.000 0.614 15 R CB -0.917 29.394 30.300 0.019 0.000 1.229 15 R HN 0.558 nan 8.270 nan 0.000 0.503 16 E N -0.783 119.445 120.200 0.047 0.000 2.340 16 E HA 0.541 4.891 4.350 -0.001 0.000 0.273 16 E C -0.225 176.418 176.600 0.073 0.000 0.891 16 E CA -0.552 55.879 56.400 0.051 0.000 0.757 16 E CB 1.675 31.406 29.700 0.052 0.000 1.231 16 E HN 0.322 nan 8.360 nan 0.000 0.439 17 G N 0.868 109.709 108.800 0.068 0.000 2.389 17 G HA2 0.579 4.538 3.960 -0.001 0.000 0.317 17 G HA3 0.579 4.538 3.960 -0.001 0.000 0.317 17 G C -0.820 174.153 174.900 0.123 0.000 1.137 17 G CA -0.292 44.861 45.100 0.089 0.000 0.870 17 G HN 0.487 nan 8.290 nan 0.000 0.496 18 A N 0.860 123.778 122.820 0.163 0.000 2.309 18 A HA 0.645 4.964 4.320 -0.001 0.000 0.298 18 A C -1.155 176.538 177.584 0.182 0.000 1.165 18 A CA -0.504 51.630 52.037 0.162 0.000 0.821 18 A CB 0.707 19.822 19.000 0.192 0.000 1.102 18 A HN 0.792 nan 8.150 nan 0.000 0.500 19 F N 3.453 123.412 119.950 0.016 0.000 2.426 19 F HA 0.571 5.097 4.527 -0.001 0.000 0.348 19 F C -0.858 174.952 175.800 0.016 0.000 1.124 19 F CA -1.094 56.912 58.000 0.011 0.000 1.008 19 F CB 1.702 40.700 39.000 -0.004 0.000 1.139 19 F HN 0.243 nan 8.300 nan 0.000 0.452 20 V N 8.529 128.047 119.914 -0.659 0.000 2.304 20 V HA 0.393 4.512 4.120 -0.001 0.000 0.278 20 V C -2.287 173.425 176.094 -0.638 0.000 1.018 20 V CA -1.735 60.239 62.300 -0.544 0.000 0.814 20 V CB 1.069 32.746 31.823 -0.244 0.000 1.021 20 V HN 0.603 nan 8.190 nan 0.000 0.440 21 P HA 0.395 nan 4.420 nan 0.000 0.277 21 P C -1.028 176.254 177.300 -0.029 0.000 1.240 21 P CA -0.349 62.579 63.100 -0.288 0.000 0.798 21 P CB 0.894 32.505 31.700 -0.148 0.000 0.979 22 F N 3.296 123.220 119.950 -0.042 0.000 2.532 22 F HA 0.642 5.168 4.527 -0.001 0.000 0.321 22 F C -1.219 174.586 175.800 0.008 0.000 1.089 22 F CA -0.835 57.164 58.000 -0.001 0.000 0.926 22 F CB 1.532 40.561 39.000 0.047 0.000 1.168 22 F HN 0.315 nan 8.300 nan 0.000 0.459 23 V N 0.851 120.234 119.914 -0.885 0.000 3.216 23 V HA 0.672 4.791 4.120 -0.001 0.000 0.302 23 V C -0.930 174.675 176.094 -0.815 0.000 1.286 23 V CA -0.804 61.194 62.300 -0.503 0.000 1.048 23 V CB 1.366 33.058 31.823 -0.219 0.000 1.081 23 V HN 0.819 nan 8.190 nan 0.000 0.442 24 T N 3.152 117.525 114.554 -0.302 0.000 2.845 24 T HA 0.625 4.975 4.350 -0.001 0.000 0.288 24 T C -0.046 174.543 174.700 -0.186 0.000 0.980 24 T CA -0.255 61.725 62.100 -0.200 0.000 1.071 24 T CB 0.952 69.816 68.868 -0.007 0.000 0.941 24 T HN 0.656 nan 8.240 nan 0.000 0.487 25 L N 2.807 123.917 121.223 -0.189 0.000 2.410 25 L HA 0.406 4.745 4.340 -0.001 0.000 0.273 25 L C 1.528 178.319 176.870 -0.131 0.000 1.152 25 L CA 0.471 55.216 54.840 -0.157 0.000 0.855 25 L CB 0.254 42.216 42.059 -0.162 0.000 1.129 25 L HN 1.065 nan 8.230 nan 0.000 0.463 26 G N 1.811 110.550 108.800 -0.102 0.000 2.194 26 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.236 26 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.236 26 G C -0.054 174.805 174.900 -0.069 0.000 0.987 26 G CA 0.017 45.067 45.100 -0.083 0.000 0.635 26 G HN 0.646 nan 8.290 nan 0.000 0.520 27 D N 0.919 121.277 120.400 -0.069 0.000 2.274 27 D HA 0.555 5.194 4.640 -0.001 0.000 0.239 27 D C -0.726 175.554 176.300 -0.033 0.000 1.104 27 D CA -2.093 51.880 54.000 -0.044 0.000 0.840 27 D CB 1.707 42.486 40.800 -0.036 0.000 1.100 27 D HN 0.111 nan 8.370 nan 0.000 0.477 28 P HA 0.247 nan 4.420 nan 0.000 0.255 28 P C 0.072 177.364 177.300 -0.013 0.000 1.248 28 P CA -0.047 63.046 63.100 -0.012 0.000 0.807 28 P CB 0.723 32.421 31.700 -0.004 0.000 1.150 29 G N -1.015 107.774 108.800 -0.018 0.000 2.673 29 G HA2 0.351 4.310 3.960 -0.001 0.000 0.292 29 G HA3 0.351 4.310 3.960 -0.001 0.000 0.292 29 G C 0.238 175.125 174.900 -0.021 0.000 1.450 29 G CA -0.598 44.493 45.100 -0.015 0.000 0.837 29 G HN -0.121 nan 8.290 nan 0.000 0.505 30 I N 0.492 121.050 120.570 -0.019 0.000 2.091 30 I HA -0.205 3.965 4.170 -0.001 0.000 0.239 30 I C 2.809 178.917 176.117 -0.016 0.000 1.061 30 I CA 1.822 63.109 61.300 -0.021 0.000 1.317 30 I CB 0.074 38.066 38.000 -0.014 0.000 1.031 30 I HN 0.665 nan 8.210 nan 0.000 0.401 31 E N 0.231 120.425 120.200 -0.008 0.000 2.058 31 E HA -0.290 4.059 4.350 -0.001 0.000 0.194 31 E C 2.034 178.630 176.600 -0.006 0.000 0.997 31 E CA 1.124 57.521 56.400 -0.004 0.000 0.801 31 E CB -0.718 28.981 29.700 -0.001 0.000 0.746 31 E HN 0.531 nan 8.360 nan 0.000 0.450 32 Q N 0.724 120.520 119.800 -0.007 0.000 2.170 32 Q HA -0.054 4.285 4.340 -0.001 0.000 0.203 32 Q C 2.278 178.270 176.000 -0.014 0.000 0.976 32 Q CA 1.007 56.806 55.803 -0.007 0.000 0.858 32 Q CB -0.251 28.483 28.738 -0.007 0.000 0.907 32 Q HN 0.239 nan 8.270 nan 0.000 0.433 33 S N 0.078 115.764 115.700 -0.023 0.000 2.356 33 S HA -0.088 4.381 4.470 -0.001 0.000 0.223 33 S C 2.047 176.626 174.600 -0.034 0.000 1.032 33 S CA 0.899 59.077 58.200 -0.038 0.000 1.005 33 S CB -0.154 63.014 63.200 -0.053 0.000 0.867 33 S HN 0.350 nan 8.310 nan 0.000 0.449 34 L N 0.997 122.206 121.223 -0.022 0.000 2.042 34 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 34 L C 2.656 179.527 176.870 0.001 0.000 1.076 34 L CA 1.517 56.351 54.840 -0.009 0.000 0.749 34 L CB -0.488 41.573 42.059 0.002 0.000 0.893 34 L HN 0.274 nan 8.230 nan 0.000 0.432 35 K N 0.099 120.501 120.400 0.002 0.000 2.026 35 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 35 K C 2.109 178.712 176.600 0.004 0.000 1.048 35 K CA 1.363 57.656 56.287 0.010 0.000 0.929 35 K CB -0.262 32.243 32.500 0.008 0.000 0.713 35 K HN 0.204 nan 8.250 nan 0.000 0.439 36 I N 1.250 121.816 120.570 -0.006 0.000 2.163 36 I HA -0.316 3.854 4.170 -0.001 0.000 0.243 36 I C 2.220 178.325 176.117 -0.020 0.000 1.085 36 I CA 1.403 62.697 61.300 -0.009 0.000 1.347 36 I CB -0.183 37.806 38.000 -0.018 0.000 1.044 36 I HN 0.136 nan 8.210 nan 0.000 0.408 37 I N 0.149 120.694 120.570 -0.041 0.000 2.315 37 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 37 I C 1.934 178.000 176.117 -0.085 0.000 1.117 37 I CA 1.187 62.443 61.300 -0.074 0.000 1.404 37 I CB -0.513 37.431 38.000 -0.094 0.000 1.071 37 I HN 0.229 nan 8.210 nan 0.000 0.419 38 D N 0.497 120.877 120.400 -0.033 0.000 2.144 38 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 38 D C 2.206 178.509 176.300 0.006 0.000 0.984 38 D CA 1.403 55.408 54.000 0.007 0.000 0.834 38 D CB -0.193 40.658 40.800 0.085 0.000 0.955 38 D HN 0.260 nan 8.370 nan 0.000 0.465 39 T N 0.932 115.492 114.554 0.010 0.000 2.857 39 T HA -0.070 4.280 4.350 -0.001 0.000 0.266 39 T C 1.833 176.550 174.700 0.027 0.000 1.048 39 T CA 0.219 62.334 62.100 0.025 0.000 1.139 39 T CB 0.011 68.897 68.868 0.030 0.000 0.874 39 T HN 0.009 nan 8.240 nan 0.000 0.455 40 L N 0.908 122.138 121.223 0.012 0.000 2.017 40 L HA 0.053 4.393 4.340 -0.001 0.000 0.208 40 L C 2.302 179.178 176.870 0.010 0.000 1.073 40 L CA 1.402 56.261 54.840 0.031 0.000 0.745 40 L CB -1.125 40.931 42.059 -0.006 0.000 0.894 40 L HN 0.305 nan 8.230 nan 0.000 0.432 41 I N -0.595 119.938 120.570 -0.063 0.000 2.142 41 I HA -0.303 3.866 4.170 -0.001 0.000 0.240 41 I C 2.253 178.364 176.117 -0.010 0.000 1.078 41 I CA 1.570 62.816 61.300 -0.090 0.000 1.343 41 I CB -0.328 37.508 38.000 -0.274 0.000 1.046 41 I HN 0.262 nan 8.210 nan 0.000 0.405 42 D N 1.147 121.556 120.400 0.014 0.000 2.149 42 D HA -0.183 4.457 4.640 -0.001 0.000 0.198 42 D C 2.021 178.344 176.300 0.039 0.000 0.990 42 D CA 1.467 55.491 54.000 0.040 0.000 0.839 42 D CB 0.051 40.879 40.800 0.047 0.000 0.948 42 D HN 0.307 nan 8.370 nan 0.000 0.460 43 A N -1.245 121.602 122.820 0.045 0.000 2.209 43 A HA 0.389 4.709 4.320 -0.001 0.000 0.212 43 A C 1.764 179.385 177.584 0.060 0.000 1.158 43 A CA 1.235 53.305 52.037 0.054 0.000 0.742 43 A CB -0.351 18.695 19.000 0.075 0.000 0.790 43 A HN 0.510 nan 8.150 nan 0.000 0.472 44 G N -2.667 106.172 108.800 0.065 0.000 2.183 44 G HA2 0.220 4.179 3.960 -0.001 0.000 0.168 44 G HA3 0.220 4.179 3.960 -0.001 0.000 0.168 44 G C 0.284 175.257 174.900 0.122 0.000 1.008 44 G CA -0.047 45.098 45.100 0.076 0.000 0.677 44 G HN 1.430 nan 8.290 nan 0.000 0.498 45 A N 0.465 123.351 122.820 0.110 0.000 2.524 45 A HA 0.502 4.821 4.320 -0.001 0.000 0.250 45 A C 1.171 178.758 177.584 0.005 0.000 1.078 45 A CA 0.919 52.999 52.037 0.073 0.000 0.761 45 A CB 0.275 19.264 19.000 -0.019 0.000 1.012 45 A HN 0.195 nan 8.150 nan 0.000 0.500 46 D N 0.931 121.328 120.400 -0.005 0.000 2.249 46 D HA 0.287 4.926 4.640 -0.001 0.000 0.205 46 D C 0.771 177.010 176.300 -0.101 0.000 0.962 46 D CA 1.761 55.739 54.000 -0.037 0.000 0.860 46 D CB 0.335 41.129 40.800 -0.009 0.000 0.955 46 D HN 0.750 nan 8.370 nan 0.000 0.505 47 A N -0.298 122.447 122.820 -0.125 0.000 2.581 47 A HA 0.564 4.883 4.320 -0.001 0.000 0.290 47 A C -1.984 175.521 177.584 -0.132 0.000 1.119 47 A CA -0.520 51.435 52.037 -0.137 0.000 0.670 47 A CB 1.200 20.134 19.000 -0.109 0.000 1.280 47 A HN -0.007 nan 8.150 nan 0.000 0.425 48 L N 0.475 121.638 121.223 -0.100 0.000 2.362 48 L HA 0.758 5.097 4.340 -0.001 0.000 0.271 48 L C -0.564 176.295 176.870 -0.019 0.000 1.002 48 L CA -0.275 54.510 54.840 -0.093 0.000 0.818 48 L CB 1.756 43.744 42.059 -0.118 0.000 1.298 48 L HN 0.821 nan 8.230 nan 0.000 0.420 49 E N 2.494 122.683 120.200 -0.018 0.000 2.182 49 E HA 0.614 4.963 4.350 -0.001 0.000 0.258 49 E C -1.646 174.861 176.600 -0.155 0.000 0.879 49 E CA -0.363 56.089 56.400 0.086 0.000 0.754 49 E CB 0.790 30.664 29.700 0.291 0.000 1.162 49 E HN 0.224 nan 8.360 nan 0.000 0.419 50 L N 2.854 123.983 121.223 -0.157 0.000 2.329 50 L HA 0.759 5.098 4.340 -0.001 0.000 0.279 50 L C 0.598 177.326 176.870 -0.236 0.000 1.014 50 L CA -0.707 53.928 54.840 -0.342 0.000 0.814 50 L CB 1.756 43.689 42.059 -0.210 0.000 1.257 50 L HN 0.610 nan 8.230 nan 0.000 0.424 51 G N 1.284 109.869 108.800 -0.358 0.000 2.416 51 G HA2 0.590 4.550 3.960 -0.001 0.000 0.329 51 G HA3 0.590 4.550 3.960 -0.001 0.000 0.329 51 G C -0.895 173.978 174.900 -0.045 0.000 1.173 51 G CA -0.496 44.613 45.100 0.015 0.000 0.929 51 G HN 0.522 nan 8.290 nan 0.000 0.475 52 V N 0.776 120.688 119.914 -0.003 0.000 2.394 52 V HA 0.622 4.741 4.120 -0.001 0.000 0.282 52 V C -2.401 173.703 176.094 0.017 0.000 1.031 52 V CA -2.635 59.634 62.300 -0.052 0.000 0.881 52 V CB 1.397 33.170 31.823 -0.083 0.000 0.982 52 V HN 0.490 nan 8.190 nan 0.000 0.451 53 P HA 0.063 nan 4.420 nan 0.000 0.255 53 P C -1.070 176.268 177.300 0.063 0.000 1.161 53 P CA 0.749 63.681 63.100 -0.280 0.000 0.768 53 P CB -0.216 30.961 31.700 -0.871 0.000 0.746 54 F N 2.595 122.626 119.950 0.135 0.000 2.561 54 F HA 0.354 4.881 4.527 -0.001 0.000 0.321 54 F C 1.456 177.499 175.800 0.405 0.000 1.065 54 F CA -0.881 57.290 58.000 0.286 0.000 0.934 54 F CB 1.609 40.691 39.000 0.138 0.000 1.215 54 F HN 0.257 nan 8.300 nan 0.000 0.471 55 S N 0.722 116.090 115.700 -0.553 0.000 2.406 55 S HA -0.010 4.459 4.470 -0.001 0.000 0.228 55 S C -0.074 174.134 174.600 -0.654 0.000 1.020 55 S CA 1.152 58.980 58.200 -0.620 0.000 0.965 55 S CB -0.438 62.361 63.200 -0.669 0.000 0.798 55 S HN 0.636 nan 8.310 nan 0.000 0.488 56 D N 2.458 122.201 120.400 -1.096 0.000 2.513 56 D HA 0.293 4.932 4.640 -0.001 0.000 0.295 56 D C -2.854 173.239 176.300 -0.345 0.000 1.202 56 D CA -1.268 52.412 54.000 -0.532 0.000 0.849 56 D CB 1.313 41.873 40.800 -0.399 0.000 1.116 56 D HN 0.261 nan 8.370 nan 0.000 0.502 57 P HA 0.033 nan 4.420 nan 0.000 0.241 57 P C 0.939 178.139 177.300 -0.165 0.000 1.760 57 P CA -0.182 62.607 63.100 -0.519 0.000 1.081 57 P CB -0.047 31.613 31.700 -0.068 0.000 1.975 58 L N -0.682 120.466 121.223 -0.124 0.000 2.549 58 L HA 0.072 4.411 4.340 -0.001 0.000 0.230 58 L C 1.676 178.637 176.870 0.150 0.000 1.162 58 L CA 1.156 56.024 54.840 0.047 0.000 0.834 58 L CB -0.961 41.134 42.059 0.061 0.000 0.947 58 L HN 0.081 nan 8.230 nan 0.000 0.452 59 A N -1.506 121.491 122.820 0.294 0.000 2.390 59 A HA 0.203 4.522 4.320 -0.001 0.000 0.232 59 A C 0.230 177.940 177.584 0.209 0.000 1.233 59 A CA -0.239 51.959 52.037 0.267 0.000 0.907 59 A CB 0.010 19.174 19.000 0.273 0.000 0.967 59 A HN 0.306 nan 8.150 nan 0.000 0.512 60 D N 0.034 120.533 120.400 0.165 0.000 2.185 60 D HA 0.469 5.109 4.640 -0.001 0.000 0.247 60 D C 0.344 176.643 176.300 -0.001 0.000 1.027 60 D CA 0.085 54.125 54.000 0.067 0.000 0.861 60 D CB 1.907 42.773 40.800 0.110 0.000 1.202 60 D HN 0.189 nan 8.370 nan 0.000 0.453 61 G N 1.217 109.977 108.800 -0.067 0.000 2.588 61 G HA2 0.261 4.220 3.960 -0.001 0.000 0.281 61 G HA3 0.261 4.220 3.960 -0.001 0.000 0.281 61 G C -1.660 173.219 174.900 -0.035 0.000 1.236 61 G CA -0.921 44.139 45.100 -0.068 0.000 0.969 61 G HN 0.189 nan 8.290 nan 0.000 0.504 62 P HA -0.175 nan 4.420 nan 0.000 0.217 62 P C 2.133 179.430 177.300 -0.005 0.000 1.162 62 P CA 2.378 65.469 63.100 -0.014 0.000 0.901 62 P CB -0.108 31.581 31.700 -0.018 0.000 0.793 63 T N -0.032 114.513 114.554 -0.014 0.000 2.597 63 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 63 T C 1.728 176.443 174.700 0.025 0.000 1.053 63 T CA 1.500 63.599 62.100 -0.002 0.000 1.165 63 T CB -0.886 67.973 68.868 -0.015 0.000 0.863 63 T HN -0.002 nan 8.240 nan 0.000 0.427 64 I N 1.377 121.963 120.570 0.028 0.000 2.252 64 I HA -0.117 4.053 4.170 -0.001 0.000 0.245 64 I C 2.610 178.777 176.117 0.084 0.000 1.102 64 I CA 1.285 62.631 61.300 0.076 0.000 1.385 64 I CB -1.348 36.686 38.000 0.057 0.000 1.064 64 I HN 0.395 nan 8.210 nan 0.000 0.414 65 Q N 0.971 120.805 119.800 0.057 0.000 2.112 65 Q HA -0.248 4.091 4.340 -0.001 0.000 0.206 65 Q C 1.985 178.023 176.000 0.064 0.000 0.987 65 Q CA 2.095 57.933 55.803 0.058 0.000 0.858 65 Q CB -0.338 28.416 28.738 0.027 0.000 0.905 65 Q HN 0.625 nan 8.270 nan 0.000 0.420 66 N N 0.153 118.881 118.700 0.047 0.000 2.120 66 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 66 N C 1.773 177.314 175.510 0.053 0.000 1.024 66 N CA 0.791 53.867 53.050 0.044 0.000 0.852 66 N CB -0.153 38.350 38.487 0.027 0.000 1.003 66 N HN 0.227 nan 8.380 nan 0.000 0.424 67 A N 1.483 124.338 122.820 0.059 0.000 1.883 67 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 67 A C 1.895 179.501 177.584 0.037 0.000 1.186 67 A CA 1.747 53.816 52.037 0.054 0.000 0.624 67 A CB -0.879 18.174 19.000 0.088 0.000 0.822 67 A HN 0.336 nan 8.150 nan 0.000 0.444 68 N N -0.191 118.547 118.700 0.062 0.000 2.104 68 N HA -0.115 4.624 4.740 -0.001 0.000 0.190 68 N C 1.555 177.129 175.510 0.106 0.000 1.024 68 N CA 1.254 54.317 53.050 0.023 0.000 0.853 68 N CB -0.171 38.394 38.487 0.130 0.000 1.008 68 N HN 0.260 nan 8.380 nan 0.000 0.424 69 L N 1.095 122.428 121.223 0.183 0.000 2.046 69 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 69 L C 2.311 179.269 176.870 0.148 0.000 1.077 69 L CA 1.487 56.457 54.840 0.217 0.000 0.747 69 L CB -1.037 41.090 42.059 0.114 0.000 0.896 69 L HN 0.160 nan 8.230 nan 0.000 0.432 70 R N -0.549 119.996 120.500 0.075 0.000 2.091 70 R HA -0.155 4.184 4.340 -0.001 0.000 0.238 70 R C 2.340 178.654 176.300 0.024 0.000 1.136 70 R CA 1.625 57.751 56.100 0.043 0.000 0.959 70 R CB -0.275 30.038 30.300 0.022 0.000 0.856 70 R HN 0.402 nan 8.270 nan 0.000 0.437 71 A N -0.044 122.759 122.820 -0.028 0.000 1.858 71 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 71 A C 1.951 179.485 177.584 -0.085 0.000 1.190 71 A CA 1.381 53.350 52.037 -0.112 0.000 0.617 71 A CB -0.778 18.074 19.000 -0.246 0.000 0.827 71 A HN 0.296 nan 8.150 nan 0.000 0.443 72 F N 0.305 120.261 119.950 0.011 0.000 2.161 72 F HA -0.134 4.392 4.527 -0.001 0.000 0.300 72 F C 2.803 178.604 175.800 0.002 0.000 1.089 72 F CA 0.800 58.803 58.000 0.005 0.000 1.282 72 F CB -0.757 38.239 39.000 -0.006 0.000 1.010 72 F HN 0.260 nan 8.300 nan 0.000 0.485 73 A N -0.268 122.665 122.820 0.188 0.000 2.024 73 A HA -0.045 4.274 4.320 -0.001 0.000 0.220 73 A C 2.267 179.893 177.584 0.071 0.000 1.164 73 A CA 1.607 53.706 52.037 0.103 0.000 0.643 73 A CB -1.143 17.900 19.000 0.071 0.000 0.806 73 A HN 0.280 nan 8.150 nan 0.000 0.451 74 A N -1.943 120.911 122.820 0.056 0.000 2.238 74 A HA 0.412 4.732 4.320 -0.001 0.000 0.208 74 A C 1.815 179.422 177.584 0.038 0.000 1.177 74 A CA 1.159 53.215 52.037 0.031 0.000 0.804 74 A CB -0.908 18.095 19.000 0.006 0.000 0.823 74 A HN 1.864 nan 8.150 nan 0.000 0.482 75 G N -1.290 107.552 108.800 0.070 0.000 2.162 75 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.260 75 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.260 75 G C 0.257 175.196 174.900 0.064 0.000 0.976 75 G CA 0.176 45.322 45.100 0.077 0.000 0.655 75 G HN 0.779 nan 8.290 nan 0.000 0.533 76 V N 1.870 121.800 119.914 0.026 0.000 2.655 76 V HA 0.517 4.636 4.120 -0.001 0.000 0.300 76 V C 1.130 177.225 176.094 0.002 0.000 1.044 76 V CA 0.968 63.258 62.300 -0.018 0.000 1.095 76 V CB 0.975 32.744 31.823 -0.090 0.000 0.952 76 V HN 0.913 nan 8.190 nan 0.000 0.485 77 T N 2.465 117.032 114.554 0.022 0.000 2.907 77 T HA 0.511 4.860 4.350 -0.001 0.000 0.290 77 T C -2.182 172.545 174.700 0.044 0.000 1.066 77 T CA -2.018 60.123 62.100 0.067 0.000 1.012 77 T CB 2.163 71.090 68.868 0.099 0.000 1.184 77 T HN 0.316 nan 8.240 nan 0.000 0.522 78 P HA -0.011 nan 4.420 nan 0.000 0.215 78 P C 1.661 179.044 177.300 0.138 0.000 1.153 78 P CA 1.660 64.809 63.100 0.082 0.000 0.853 78 P CB -0.324 31.484 31.700 0.180 0.000 0.788 79 A N -0.332 122.597 122.820 0.181 0.000 1.902 79 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 79 A C 2.273 179.945 177.584 0.146 0.000 1.181 79 A CA 1.655 53.814 52.037 0.203 0.000 0.623 79 A CB -1.390 17.689 19.000 0.132 0.000 0.818 79 A HN 0.191 nan 8.150 nan 0.000 0.443 80 Q N -1.325 118.522 119.800 0.078 0.000 2.224 80 Q HA -0.135 4.205 4.340 -0.001 0.000 0.203 80 Q C 2.173 178.177 176.000 0.007 0.000 0.970 80 Q CA 1.315 57.142 55.803 0.041 0.000 0.865 80 Q CB -0.357 28.394 28.738 0.021 0.000 0.922 80 Q HN 0.778 nan 8.270 nan 0.000 0.445 81 C N -0.503 118.772 119.300 -0.042 0.000 2.446 81 C HA -0.081 4.378 4.460 -0.001 0.000 0.277 81 C C 2.146 177.045 174.990 -0.152 0.000 1.275 81 C CA 0.271 59.202 59.018 -0.145 0.000 1.727 81 C CB -0.901 26.685 27.740 -0.257 0.000 2.010 81 C HN 0.458 nan 8.230 nan 0.000 0.486 82 F N 1.261 121.202 119.950 -0.016 0.000 2.293 82 F HA -0.076 4.451 4.527 -0.001 0.000 0.300 82 F C 2.307 178.088 175.800 -0.033 0.000 1.086 82 F CA 1.420 59.398 58.000 -0.038 0.000 1.375 82 F CB -0.619 38.349 39.000 -0.053 0.000 1.045 82 F HN 0.325 nan 8.300 nan 0.000 0.516 83 E N -0.195 120.089 120.200 0.139 0.000 2.047 83 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 83 E C 2.259 178.884 176.600 0.042 0.000 0.987 83 E CA 1.292 57.737 56.400 0.076 0.000 0.799 83 E CB -0.135 29.596 29.700 0.053 0.000 0.752 83 E HN 0.313 nan 8.360 nan 0.000 0.449 84 M N -0.027 119.583 119.600 0.017 0.000 2.159 84 M HA -0.174 4.305 4.480 -0.001 0.000 0.263 84 M C 1.933 178.233 176.300 0.000 0.000 1.063 84 M CA 0.797 56.095 55.300 -0.003 0.000 1.110 84 M CB -0.115 32.465 32.600 -0.033 0.000 1.374 84 M HN 0.143 nan 8.290 nan 0.000 0.411 85 L N 0.486 121.710 121.223 0.002 0.000 2.017 85 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 85 L C 2.789 179.681 176.870 0.037 0.000 1.073 85 L CA 2.184 57.031 54.840 0.012 0.000 0.745 85 L CB -1.499 40.578 42.059 0.031 0.000 0.894 85 L HN 0.258 nan 8.230 nan 0.000 0.432 86 A N -1.072 121.780 122.820 0.053 0.000 1.902 86 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 86 A C 2.280 179.879 177.584 0.025 0.000 1.181 86 A CA 1.524 53.583 52.037 0.037 0.000 0.623 86 A CB -0.754 18.266 19.000 0.035 0.000 0.818 86 A HN 0.389 nan 8.150 nan 0.000 0.443 87 L N -0.361 120.876 121.223 0.024 0.000 2.093 87 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 87 L C 2.277 179.167 176.870 0.033 0.000 1.085 87 L CA 1.738 56.590 54.840 0.019 0.000 0.755 87 L CB -0.456 41.613 42.059 0.016 0.000 0.904 87 L HN 0.442 nan 8.230 nan 0.000 0.435 88 I N -0.177 120.420 120.570 0.046 0.000 2.202 88 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 88 I C 2.668 178.859 176.117 0.123 0.000 1.091 88 I CA 0.892 62.250 61.300 0.097 0.000 1.368 88 I CB -0.331 37.695 38.000 0.045 0.000 1.058 88 I HN 0.251 nan 8.210 nan 0.000 0.410 89 R N 1.495 122.032 120.500 0.060 0.000 2.127 89 R HA -0.182 4.158 4.340 -0.001 0.000 0.238 89 R C 1.914 178.228 176.300 0.023 0.000 1.134 89 R CA 1.596 57.723 56.100 0.045 0.000 0.975 89 R CB -0.532 29.781 30.300 0.022 0.000 0.865 89 R HN 0.370 nan 8.270 nan 0.000 0.447 90 E N -0.137 120.067 120.200 0.008 0.000 2.150 90 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 90 E C 1.431 177.989 176.600 -0.071 0.000 0.985 90 E CA 1.158 57.545 56.400 -0.023 0.000 0.814 90 E CB 0.131 29.820 29.700 -0.018 0.000 0.752 90 E HN 0.385 nan 8.360 nan 0.000 0.466 91 K N -0.571 119.763 120.400 -0.109 0.000 2.284 91 K HA 0.052 4.371 4.320 -0.001 0.000 0.198 91 K C 0.248 176.485 176.600 -0.604 0.000 1.048 91 K CA 0.495 56.578 56.287 -0.340 0.000 0.987 91 K CB 0.433 32.697 32.500 -0.394 0.000 0.800 91 K HN 0.134 nan 8.250 nan 0.000 0.486 92 H N 0.773 119.828 119.070 -0.025 0.000 2.716 92 H HA 0.132 4.688 4.556 -0.001 0.000 0.260 92 H C -2.156 173.150 175.328 -0.037 0.000 1.280 92 H CA -1.726 54.303 56.048 -0.031 0.000 1.506 92 H CB 1.411 31.151 29.762 -0.036 0.000 1.514 92 H HN -0.015 nan 8.280 nan 0.000 0.502 93 P HA -0.137 nan 4.420 nan 0.000 0.219 93 P C 1.464 178.761 177.300 -0.005 0.000 1.150 93 P CA 1.317 64.419 63.100 0.003 0.000 0.814 93 P CB 0.274 31.966 31.700 -0.014 0.000 0.787 94 T N -3.689 110.864 114.554 -0.001 0.000 3.040 94 T HA 0.127 4.476 4.350 -0.001 0.000 0.252 94 T C 1.053 175.714 174.700 -0.066 0.000 1.064 94 T CA -0.318 61.764 62.100 -0.031 0.000 1.110 94 T CB -0.853 68.001 68.868 -0.023 0.000 0.921 94 T HN -0.030 nan 8.240 nan 0.000 0.480 95 I N 4.075 124.616 120.570 -0.048 0.000 2.668 95 I HA 0.198 4.367 4.170 -0.001 0.000 0.285 95 I C -2.437 173.577 176.117 -0.173 0.000 1.168 95 I CA -2.329 58.909 61.300 -0.105 0.000 1.424 95 I CB 0.912 38.857 38.000 -0.092 0.000 1.377 95 I HN 0.071 nan 8.210 nan 0.000 0.560 96 P HA 0.260 nan 4.420 nan 0.000 0.276 96 P C -1.014 176.112 177.300 -0.291 0.000 1.230 96 P CA 0.155 62.965 63.100 -0.484 0.000 0.776 96 P CB 0.515 31.633 31.700 -0.970 0.000 0.888 97 I N 2.452 122.905 120.570 -0.196 0.000 2.410 97 I HA 0.461 4.630 4.170 -0.001 0.000 0.286 97 I C 0.640 176.813 176.117 0.093 0.000 1.009 97 I CA -0.280 60.995 61.300 -0.042 0.000 1.111 97 I CB 1.882 39.859 38.000 -0.038 0.000 1.262 97 I HN 0.342 nan 8.210 nan 0.000 0.443 98 G N 6.246 115.161 108.800 0.191 0.000 2.400 98 G HA2 0.687 4.647 3.960 -0.001 0.000 0.333 98 G HA3 0.687 4.647 3.960 -0.001 0.000 0.333 98 G C -1.307 173.688 174.900 0.159 0.000 1.143 98 G CA -0.436 44.832 45.100 0.281 0.000 0.914 98 G HN 0.251 nan 8.290 nan 0.000 0.480 99 L N 1.550 122.856 121.223 0.139 0.000 2.307 99 L HA 0.443 4.782 4.340 -0.001 0.000 0.284 99 L C -0.302 176.613 176.870 0.074 0.000 1.023 99 L CA -1.043 53.849 54.840 0.087 0.000 0.810 99 L CB 1.794 43.914 42.059 0.101 0.000 1.231 99 L HN 0.294 nan 8.230 nan 0.000 0.423 100 L N 5.566 126.837 121.223 0.081 0.000 2.264 100 L HA 0.481 4.820 4.340 -0.001 0.000 0.287 100 L C -0.859 175.965 176.870 -0.075 0.000 1.039 100 L CA -0.007 54.851 54.840 0.030 0.000 0.829 100 L CB 0.830 43.034 42.059 0.242 0.000 1.211 100 L HN 0.572 nan 8.230 nan 0.000 0.427 101 M N 4.272 123.743 119.600 -0.214 0.000 2.724 101 M HA 0.389 4.869 4.480 -0.001 0.000 0.310 101 M C -1.185 174.795 176.300 -0.533 0.000 1.217 101 M CA -0.617 54.511 55.300 -0.288 0.000 0.894 101 M CB 1.851 34.278 32.600 -0.289 0.000 1.719 101 M HN 0.270 nan 8.290 nan 0.000 0.479 102 Y N -0.554 119.515 120.300 -0.386 0.000 2.377 102 Y HA 0.482 5.032 4.550 -0.001 0.000 0.339 102 Y C 1.230 176.816 175.900 -0.524 0.000 1.011 102 Y CA -0.095 57.694 58.100 -0.517 0.000 1.093 102 Y CB 1.713 39.617 38.460 -0.928 0.000 1.201 102 Y HN 0.902 nan 8.280 nan 0.000 0.455 103 A N 2.658 125.325 122.820 -0.255 0.000 1.923 103 A HA -0.389 3.931 4.320 -0.001 0.000 0.222 103 A C 2.031 179.581 177.584 -0.058 0.000 1.258 103 A CA 2.839 54.770 52.037 -0.176 0.000 0.670 103 A CB -0.802 18.104 19.000 -0.156 0.000 0.834 103 A HN 0.926 nan 8.150 nan 0.000 0.470 104 N N -1.081 117.557 118.700 -0.104 0.000 2.223 104 N HA -0.099 4.640 4.740 -0.001 0.000 0.185 104 N C 1.376 176.916 175.510 0.049 0.000 1.016 104 N CA 1.129 54.208 53.050 0.049 0.000 0.863 104 N CB -0.248 38.326 38.487 0.146 0.000 0.983 104 N HN 0.304 nan 8.380 nan 0.000 0.429 105 L N -0.110 121.027 121.223 -0.145 0.000 2.141 105 L HA -0.023 4.316 4.340 -0.001 0.000 0.209 105 L C 2.161 178.914 176.870 -0.195 0.000 1.094 105 L CA 1.054 55.839 54.840 -0.092 0.000 0.763 105 L CB -0.765 41.204 42.059 -0.149 0.000 0.908 105 L HN 0.275 nan 8.230 nan 0.000 0.437 106 V N -3.373 116.312 119.914 -0.382 0.000 3.174 106 V HA -0.081 4.038 4.120 -0.001 0.000 0.254 106 V C 2.111 178.164 176.094 -0.068 0.000 1.120 106 V CA 0.721 62.625 62.300 -0.660 0.000 1.114 106 V CB -0.496 30.758 31.823 -0.949 0.000 0.756 106 V HN 0.298 nan 8.190 nan 0.000 0.467 107 F N 1.796 121.724 119.950 -0.037 0.000 2.416 107 F HA 0.137 4.664 4.527 -0.001 0.000 0.296 107 F C 1.969 177.786 175.800 0.029 0.000 1.099 107 F CA 1.344 59.361 58.000 0.028 0.000 1.427 107 F CB -0.279 38.776 39.000 0.090 0.000 1.079 107 F HN 0.308 nan 8.300 nan 0.000 0.536 108 N N 1.911 120.697 118.700 0.143 0.000 2.020 108 N HA -0.317 4.422 4.740 -0.001 0.000 0.199 108 N C 1.365 176.849 175.510 -0.043 0.000 1.059 108 N CA 2.332 55.435 53.050 0.088 0.000 0.877 108 N CB -0.804 37.759 38.487 0.128 0.000 1.078 108 N HN 0.423 nan 8.380 nan 0.000 0.452 109 N N -0.050 118.649 118.700 -0.002 0.000 2.571 109 N HA 0.083 4.822 4.740 -0.001 0.000 0.189 109 N C 0.183 175.638 175.510 -0.091 0.000 1.154 109 N CA 1.007 54.043 53.050 -0.023 0.000 0.907 109 N CB -0.567 37.938 38.487 0.031 0.000 0.977 109 N HN 0.463 nan 8.380 nan 0.000 0.449 110 G N -0.077 108.611 108.800 -0.188 0.000 3.226 110 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.685 110 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.685 110 G C 0.306 175.128 174.900 -0.130 0.000 1.207 110 G CA -0.304 44.655 45.100 -0.235 0.000 0.877 110 G HN 0.112 nan 8.290 nan 0.000 0.585 111 I N 0.935 121.403 120.570 -0.170 0.000 2.099 111 I HA -0.188 3.982 4.170 -0.001 0.000 0.239 111 I C 2.502 178.716 176.117 0.161 0.000 1.066 111 I CA 2.234 63.532 61.300 -0.004 0.000 1.324 111 I CB -0.196 37.709 38.000 -0.159 0.000 1.037 111 I HN 0.775 nan 8.210 nan 0.000 0.401 112 D N 0.572 121.006 120.400 0.057 0.000 2.104 112 D HA -0.214 4.425 4.640 -0.001 0.000 0.194 112 D C 2.161 178.412 176.300 -0.081 0.000 0.994 112 D CA 1.592 55.622 54.000 0.050 0.000 0.830 112 D CB 0.005 40.844 40.800 0.064 0.000 0.959 112 D HN 0.346 nan 8.370 nan 0.000 0.452 113 A N -0.473 122.312 122.820 -0.057 0.000 1.940 113 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 113 A C 2.099 179.592 177.584 -0.152 0.000 1.176 113 A CA 1.292 53.265 52.037 -0.106 0.000 0.631 113 A CB -1.115 17.843 19.000 -0.070 0.000 0.814 113 A HN 0.485 nan 8.150 nan 0.000 0.446 114 F N -0.849 118.994 119.950 -0.178 0.000 2.146 114 F HA -0.143 4.384 4.527 -0.001 0.000 0.298 114 F C 1.986 177.603 175.800 -0.304 0.000 1.096 114 F CA 1.580 59.447 58.000 -0.222 0.000 1.275 114 F CB -0.321 38.556 39.000 -0.206 0.000 1.008 114 F HN 0.283 nan 8.300 nan 0.000 0.480 115 Y N 0.067 120.228 120.300 -0.232 0.000 2.373 115 Y HA 0.028 4.577 4.550 -0.001 0.000 0.293 115 Y C 2.529 178.121 175.900 -0.515 0.000 1.129 115 Y CA 0.965 58.875 58.100 -0.316 0.000 1.226 115 Y CB -1.049 37.324 38.460 -0.145 0.000 1.000 115 Y HN 0.163 nan 8.280 nan 0.000 0.549 116 A N 0.174 122.638 122.820 -0.592 0.000 1.898 116 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 116 A C 2.250 179.660 177.584 -0.290 0.000 1.181 116 A CA 1.705 53.492 52.037 -0.416 0.000 0.620 116 A CB -0.600 18.227 19.000 -0.289 0.000 0.819 116 A HN 0.397 nan 8.150 nan 0.000 0.442 117 R N -0.921 119.304 120.500 -0.459 0.000 2.092 117 R HA -0.130 4.209 4.340 -0.001 0.000 0.231 117 R C 2.114 178.075 176.300 -0.564 0.000 1.119 117 R CA 1.695 57.425 56.100 -0.618 0.000 0.970 117 R CB -0.589 29.091 30.300 -1.033 0.000 0.864 117 R HN 0.586 nan 8.270 nan 0.000 0.440 118 C N 0.213 119.212 119.300 -0.501 0.000 2.453 118 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 118 C C 2.501 177.445 174.990 -0.076 0.000 1.262 118 C CA 0.987 59.880 59.018 -0.208 0.000 1.718 118 C CB -0.703 26.907 27.740 -0.217 0.000 2.031 118 C HN 0.630 nan 8.230 nan 0.000 0.480 119 E N 0.441 120.609 120.200 -0.055 0.000 2.058 119 E HA -0.295 4.054 4.350 -0.001 0.000 0.194 119 E C 2.109 178.702 176.600 -0.012 0.000 0.997 119 E CA 1.469 57.882 56.400 0.021 0.000 0.801 119 E CB -0.214 29.544 29.700 0.097 0.000 0.746 119 E HN 0.627 nan 8.360 nan 0.000 0.450 120 Q N -0.233 119.531 119.800 -0.060 0.000 2.096 120 Q HA -0.125 4.214 4.340 -0.001 0.000 0.204 120 Q C 2.149 178.120 176.000 -0.049 0.000 0.982 120 Q CA 1.524 57.290 55.803 -0.063 0.000 0.850 120 Q CB 0.117 28.789 28.738 -0.110 0.000 0.901 120 Q HN 0.199 nan 8.270 nan 0.000 0.422 121 V N -1.116 118.766 119.914 -0.054 0.000 3.041 121 V HA -0.006 4.113 4.120 -0.001 0.000 0.260 121 V C 1.094 177.200 176.094 0.020 0.000 1.105 121 V CA 1.399 63.702 62.300 0.004 0.000 1.125 121 V CB 0.187 32.062 31.823 0.087 0.000 0.730 121 V HN 0.672 nan 8.190 nan 0.000 0.479 122 G N -0.441 108.367 108.800 0.013 0.000 2.131 122 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.201 122 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.201 122 G C 0.052 174.965 174.900 0.022 0.000 1.000 122 G CA 0.052 45.161 45.100 0.015 0.000 0.680 122 G HN 0.336 nan 8.290 nan 0.000 0.514 123 V N 0.845 120.782 119.914 0.039 0.000 2.686 123 V HA 0.291 4.410 4.120 -0.001 0.000 0.295 123 V C 1.153 177.292 176.094 0.075 0.000 1.055 123 V CA 0.476 62.809 62.300 0.055 0.000 1.050 123 V CB 1.444 33.312 31.823 0.076 0.000 0.984 123 V HN 0.348 nan 8.190 nan 0.000 0.482 124 D N 1.546 121.998 120.400 0.086 0.000 2.323 124 D HA 0.074 4.714 4.640 -0.001 0.000 0.218 124 D C 0.722 177.196 176.300 0.290 0.000 0.973 124 D CA 0.858 54.942 54.000 0.141 0.000 0.890 124 D CB 0.764 41.552 40.800 -0.020 0.000 1.011 124 D HN 0.650 nan 8.370 nan 0.000 0.499 125 S N -0.291 115.603 115.700 0.324 0.000 2.618 125 S HA 0.619 5.088 4.470 -0.001 0.000 0.277 125 S C -0.941 173.776 174.600 0.196 0.000 1.138 125 S CA -0.737 57.623 58.200 0.267 0.000 0.844 125 S CB 2.747 66.105 63.200 0.263 0.000 1.127 125 S HN -0.144 nan 8.310 nan 0.000 0.474 126 V N 1.969 121.968 119.914 0.142 0.000 2.569 126 V HA 0.578 4.697 4.120 -0.001 0.000 0.301 126 V C -1.393 174.688 176.094 -0.022 0.000 1.044 126 V CA -0.573 61.807 62.300 0.133 0.000 0.874 126 V CB 1.414 33.421 31.823 0.307 0.000 1.002 126 V HN 0.925 nan 8.190 nan 0.000 0.424 127 L N 7.196 128.368 121.223 -0.086 0.000 2.298 127 L HA 0.712 5.051 4.340 -0.001 0.000 0.284 127 L C -0.524 176.198 176.870 -0.245 0.000 1.013 127 L CA -0.081 54.630 54.840 -0.215 0.000 0.824 127 L CB 1.753 43.682 42.059 -0.217 0.000 1.221 127 L HN 0.428 nan 8.230 nan 0.000 0.418 128 V N 6.775 126.514 119.914 -0.292 0.000 2.334 128 V HA 0.423 4.542 4.120 -0.001 0.000 0.267 128 V C 1.502 177.371 176.094 -0.375 0.000 1.040 128 V CA 0.143 62.229 62.300 -0.357 0.000 0.866 128 V CB 0.113 31.686 31.823 -0.416 0.000 1.019 128 V HN 1.031 nan 8.190 nan 0.000 0.468 129 A N 4.528 127.063 122.820 -0.475 0.000 1.884 129 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 129 A C 1.559 178.999 177.584 -0.240 0.000 1.197 129 A CA 2.280 54.060 52.037 -0.427 0.000 0.637 129 A CB -0.349 18.233 19.000 -0.696 0.000 0.827 129 A HN 0.923 nan 8.150 nan 0.000 0.450 130 D N -0.920 119.363 120.400 -0.193 0.000 2.460 130 D HA 0.259 4.898 4.640 -0.001 0.000 0.229 130 D C -0.377 175.837 176.300 -0.145 0.000 1.170 130 D CA -0.108 53.843 54.000 -0.082 0.000 0.827 130 D CB -0.247 40.579 40.800 0.043 0.000 0.973 130 D HN 0.090 nan 8.370 nan 0.000 0.496 131 V N 2.370 122.155 119.914 -0.215 0.000 2.357 131 V HA 0.318 4.437 4.120 -0.001 0.000 0.281 131 V C -2.107 173.930 176.094 -0.095 0.000 1.015 131 V CA -1.374 60.777 62.300 -0.248 0.000 0.827 131 V CB 1.710 33.184 31.823 -0.582 0.000 1.018 131 V HN 0.095 nan 8.190 nan 0.000 0.432 132 P HA 0.190 nan 4.420 nan 0.000 0.276 132 P C 1.306 178.625 177.300 0.031 0.000 1.261 132 P CA -0.168 62.938 63.100 0.010 0.000 0.800 132 P CB 1.597 33.292 31.700 -0.008 0.000 1.066 133 V N -0.504 119.401 119.914 -0.016 0.000 2.380 133 V HA -0.253 3.866 4.120 -0.001 0.000 0.251 133 V C 1.893 177.957 176.094 -0.050 0.000 1.063 133 V CA 2.210 64.432 62.300 -0.130 0.000 1.055 133 V CB -1.547 30.149 31.823 -0.211 0.000 0.657 133 V HN 0.583 nan 8.190 nan 0.000 0.455 134 E N 0.497 120.686 120.200 -0.018 0.000 2.338 134 E HA -0.145 4.204 4.350 -0.001 0.000 0.197 134 E C 1.425 178.034 176.600 0.015 0.000 1.007 134 E CA 1.158 57.558 56.400 -0.001 0.000 0.849 134 E CB -0.343 29.356 29.700 -0.001 0.000 0.774 134 E HN 0.764 nan 8.360 nan 0.000 0.506 135 E N 0.650 120.868 120.200 0.030 0.000 2.603 135 E HA 0.082 4.431 4.350 -0.001 0.000 0.211 135 E C 1.153 177.847 176.600 0.158 0.000 0.995 135 E CA 0.263 56.706 56.400 0.073 0.000 0.990 135 E CB 0.828 30.556 29.700 0.047 0.000 1.036 135 E HN 0.274 nan 8.360 nan 0.000 0.475 136 S N -0.177 115.605 115.700 0.136 0.000 2.528 136 S HA 0.134 4.603 4.470 -0.001 0.000 0.219 136 S C 2.106 176.853 174.600 0.246 0.000 0.985 136 S CA 0.495 58.853 58.200 0.264 0.000 0.914 136 S CB 0.217 63.631 63.200 0.357 0.000 0.776 136 S HN 0.178 nan 8.310 nan 0.000 0.526 137 A N 4.142 127.006 122.820 0.074 0.000 1.883 137 A HA -0.152 4.168 4.320 -0.001 0.000 0.222 137 A C 0.387 177.985 177.584 0.024 0.000 1.339 137 A CA 2.274 54.304 52.037 -0.011 0.000 0.692 137 A CB -2.166 16.820 19.000 -0.024 0.000 0.845 137 A HN 0.601 nan 8.150 nan 0.000 0.467 138 P HA -0.150 nan 4.420 nan 0.000 0.219 138 P C 1.144 178.342 177.300 -0.170 0.000 1.146 138 P CA 1.375 64.415 63.100 -0.101 0.000 0.808 138 P CB -0.274 31.319 31.700 -0.180 0.000 0.779 139 F N 0.967 120.937 119.950 0.032 0.000 2.187 139 F HA 0.001 4.527 4.527 -0.001 0.000 0.295 139 F C 2.702 178.397 175.800 -0.175 0.000 1.091 139 F CA 0.995 59.008 58.000 0.022 0.000 1.308 139 F CB -0.779 38.290 39.000 0.114 0.000 1.030 139 F HN -0.141 nan 8.300 nan 0.000 0.487 140 R N 0.299 120.854 120.500 0.091 0.000 2.119 140 R HA -0.063 4.276 4.340 -0.001 0.000 0.222 140 R C 1.813 178.054 176.300 -0.098 0.000 1.088 140 R CA 1.105 57.197 56.100 -0.012 0.000 0.984 140 R CB -0.909 29.458 30.300 0.111 0.000 0.884 140 R HN 0.312 nan 8.270 nan 0.000 0.447 141 Q N 1.252 121.001 119.800 -0.085 0.000 2.084 141 Q HA -0.069 4.270 4.340 -0.001 0.000 0.202 141 Q C 2.353 178.289 176.000 -0.106 0.000 0.978 141 Q CA 1.751 57.505 55.803 -0.082 0.000 0.844 141 Q CB -0.194 28.506 28.738 -0.064 0.000 0.898 141 Q HN 0.486 nan 8.270 nan 0.000 0.426 142 A N 1.014 123.728 122.820 -0.177 0.000 1.930 142 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 142 A C 2.285 179.716 177.584 -0.256 0.000 1.175 142 A CA 1.466 53.413 52.037 -0.149 0.000 0.627 142 A CB -0.774 18.124 19.000 -0.170 0.000 0.815 142 A HN 0.390 nan 8.150 nan 0.000 0.443 143 A N -0.446 121.988 122.820 -0.643 0.000 1.858 143 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 143 A C 2.019 179.552 177.584 -0.086 0.000 1.190 143 A CA 1.746 53.506 52.037 -0.461 0.000 0.617 143 A CB -0.613 18.149 19.000 -0.396 0.000 0.827 143 A HN 0.385 nan 8.150 nan 0.000 0.443 144 L N -0.383 120.793 121.223 -0.078 0.000 2.012 144 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 144 L C 2.565 179.417 176.870 -0.030 0.000 1.073 144 L CA 1.871 56.697 54.840 -0.024 0.000 0.748 144 L CB -0.898 41.149 42.059 -0.020 0.000 0.891 144 L HN 0.344 nan 8.230 nan 0.000 0.431 145 R N -1.436 119.032 120.500 -0.053 0.000 2.159 145 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 145 R C 0.902 177.021 176.300 -0.302 0.000 1.131 145 R CA 1.189 57.198 56.100 -0.151 0.000 0.982 145 R CB -0.199 30.011 30.300 -0.151 0.000 0.868 145 R HN 0.506 nan 8.270 nan 0.000 0.453 146 H N -1.174 117.887 119.070 -0.015 0.000 2.528 146 H HA 0.231 4.786 4.556 -0.001 0.000 0.282 146 H C -0.488 174.859 175.328 0.032 0.000 1.097 146 H CA -0.217 55.843 56.048 0.019 0.000 1.121 146 H CB 0.306 30.104 29.762 0.059 0.000 1.590 146 H HN 0.191 nan 8.280 nan 0.000 0.553 147 N N 0.514 119.261 118.700 0.078 0.000 2.747 147 N HA -0.144 4.595 4.740 -0.001 0.000 0.249 147 N C -1.053 174.524 175.510 0.112 0.000 1.107 147 N CA 0.300 53.395 53.050 0.075 0.000 0.707 147 N CB -0.758 37.764 38.487 0.058 0.000 1.054 147 N HN 0.260 nan 8.380 nan 0.000 0.555 148 I N 0.402 121.052 120.570 0.133 0.000 2.412 148 I HA 0.501 4.670 4.170 -0.001 0.000 0.296 148 I C 0.821 177.012 176.117 0.123 0.000 0.987 148 I CA -1.000 60.403 61.300 0.172 0.000 1.180 148 I CB 1.259 39.438 38.000 0.299 0.000 1.340 148 I HN 0.130 nan 8.210 nan 0.000 0.455 149 A N 9.135 132.037 122.820 0.137 0.000 2.396 149 A HA 0.487 4.806 4.320 -0.001 0.000 0.279 149 A C -2.253 175.320 177.584 -0.019 0.000 1.165 149 A CA -1.100 50.976 52.037 0.065 0.000 0.824 149 A CB -0.489 18.559 19.000 0.081 0.000 1.100 149 A HN 0.409 nan 8.150 nan 0.000 0.516 150 P HA 0.196 nan 4.420 nan 0.000 0.284 150 P C -0.518 176.470 177.300 -0.520 0.000 1.343 150 P CA -0.064 62.878 63.100 -0.264 0.000 0.826 150 P CB 0.507 32.078 31.700 -0.215 0.000 0.956 151 I N 4.841 125.088 120.570 -0.538 0.000 2.441 151 I HA 0.281 4.450 4.170 -0.001 0.000 0.287 151 I C 0.587 176.286 176.117 -0.696 0.000 1.049 151 I CA -0.345 60.604 61.300 -0.585 0.000 1.381 151 I CB -0.635 37.040 38.000 -0.542 0.000 1.409 151 I HN 0.189 nan 8.210 nan 0.000 0.523 152 F N 5.385 125.263 119.950 -0.121 0.000 2.538 152 F HA 0.543 5.069 4.527 -0.001 0.000 0.325 152 F C 0.490 176.275 175.800 -0.024 0.000 1.066 152 F CA -0.809 57.154 58.000 -0.062 0.000 0.946 152 F CB 1.478 40.473 39.000 -0.009 0.000 1.199 152 F HN 0.162 nan 8.300 nan 0.000 0.473 153 I N 2.221 122.905 120.570 0.190 0.000 2.353 153 I HA 0.227 4.397 4.170 -0.001 0.000 0.293 153 I C -0.643 175.546 176.117 0.120 0.000 0.992 153 I CA -0.548 60.837 61.300 0.142 0.000 1.268 153 I CB 1.365 39.368 38.000 0.004 0.000 1.387 153 I HN 0.488 nan 8.210 nan 0.000 0.478 154 C N 9.677 129.048 119.300 0.118 0.000 2.264 154 C HA 0.566 5.026 4.460 -0.001 0.000 0.322 154 C C -2.204 172.810 174.990 0.041 0.000 1.210 154 C CA -1.734 57.320 59.018 0.060 0.000 1.539 154 C CB 0.415 28.184 27.740 0.049 0.000 2.167 154 C HN 0.529 nan 8.230 nan 0.000 0.463 155 P HA 0.417 nan 4.420 nan 0.000 0.280 155 P C -2.412 174.899 177.300 0.018 0.000 1.272 155 P CA -1.378 61.733 63.100 0.019 0.000 0.819 155 P CB 0.649 32.359 31.700 0.016 0.000 1.122 156 P HA -0.122 nan 4.420 nan 0.000 0.217 156 P C 0.739 178.050 177.300 0.018 0.000 1.150 156 P CA 1.604 64.718 63.100 0.023 0.000 0.832 156 P CB -0.570 31.150 31.700 0.032 0.000 0.787 157 N N -0.813 117.898 118.700 0.019 0.000 2.413 157 N HA 0.234 4.973 4.740 -0.001 0.000 0.207 157 N C 0.028 175.542 175.510 0.007 0.000 1.206 157 N CA -0.410 52.648 53.050 0.013 0.000 0.832 157 N CB -0.040 38.456 38.487 0.015 0.000 1.037 157 N HN -0.030 nan 8.380 nan 0.000 0.467 158 A N 1.779 124.602 122.820 0.006 0.000 2.454 158 A HA 0.106 4.425 4.320 -0.001 0.000 0.260 158 A C 0.287 177.869 177.584 -0.004 0.000 1.106 158 A CA -0.638 51.398 52.037 -0.002 0.000 0.780 158 A CB 0.282 19.281 19.000 -0.002 0.000 1.044 158 A HN 0.522 nan 8.150 nan 0.000 0.498 159 D N 1.743 122.135 120.400 -0.013 0.000 2.478 159 D HA 0.060 4.700 4.640 -0.001 0.000 0.269 159 D C 0.409 176.696 176.300 -0.020 0.000 1.232 159 D CA -0.292 53.701 54.000 -0.012 0.000 1.059 159 D CB 0.302 41.092 40.800 -0.017 0.000 1.104 159 D HN 0.474 nan 8.370 nan 0.000 0.566 160 D N -0.871 119.519 120.400 -0.015 0.000 2.144 160 D HA -0.154 4.485 4.640 -0.001 0.000 0.200 160 D C 1.104 177.338 176.300 -0.110 0.000 0.978 160 D CA 1.277 55.263 54.000 -0.023 0.000 0.833 160 D CB 0.039 40.846 40.800 0.012 0.000 0.961 160 D HN 0.347 nan 8.370 nan 0.000 0.470 161 D N -0.195 120.147 120.400 -0.097 0.000 2.097 161 D HA -0.133 4.506 4.640 -0.001 0.000 0.195 161 D C 1.999 178.202 176.300 -0.161 0.000 0.989 161 D CA 0.507 54.429 54.000 -0.130 0.000 0.827 161 D CB -0.096 40.653 40.800 -0.086 0.000 0.966 161 D HN 0.152 nan 8.370 nan 0.000 0.456 162 L N 0.419 121.571 121.223 -0.119 0.000 2.012 162 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 162 L C 1.937 178.710 176.870 -0.162 0.000 1.073 162 L CA 1.121 55.886 54.840 -0.123 0.000 0.748 162 L CB -0.322 41.693 42.059 -0.073 0.000 0.891 162 L HN 0.154 nan 8.230 nan 0.000 0.431 163 L N 0.222 121.362 121.223 -0.140 0.000 2.043 163 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 163 L C 2.848 179.540 176.870 -0.296 0.000 1.075 163 L CA 1.824 56.581 54.840 -0.138 0.000 0.752 163 L CB -1.033 41.002 42.059 -0.040 0.000 0.891 163 L HN 0.309 nan 8.230 nan 0.000 0.432 164 R N -1.442 118.773 120.500 -0.474 0.000 2.115 164 R HA -0.115 4.225 4.340 -0.001 0.000 0.226 164 R C 2.141 178.153 176.300 -0.479 0.000 1.100 164 R CA 0.822 56.554 56.100 -0.613 0.000 0.980 164 R CB -0.244 29.688 30.300 -0.614 0.000 0.875 164 R HN 0.516 nan 8.270 nan 0.000 0.445 165 Q N 0.375 119.897 119.800 -0.463 0.000 2.049 165 Q HA -0.094 4.245 4.340 -0.001 0.000 0.198 165 Q C 2.397 177.996 176.000 -0.668 0.000 0.971 165 Q CA 1.665 57.049 55.803 -0.698 0.000 0.833 165 Q CB -0.012 28.442 28.738 -0.473 0.000 0.896 165 Q HN 0.322 nan 8.270 nan 0.000 0.434 166 V N -1.342 118.355 119.914 -0.362 0.000 2.626 166 V HA -0.093 4.026 4.120 -0.001 0.000 0.252 166 V C 1.933 177.982 176.094 -0.075 0.000 1.067 166 V CA 1.793 63.980 62.300 -0.188 0.000 1.081 166 V CB -0.713 31.080 31.823 -0.051 0.000 0.686 166 V HN 0.282 nan 8.190 nan 0.000 0.468 167 A N 0.620 123.363 122.820 -0.127 0.000 1.929 167 A HA -0.079 4.241 4.320 -0.001 0.000 0.216 167 A C 2.551 180.109 177.584 -0.043 0.000 1.176 167 A CA 1.959 53.975 52.037 -0.035 0.000 0.628 167 A CB -0.759 18.238 19.000 -0.004 0.000 0.816 167 A HN 0.830 nan 8.150 nan 0.000 0.444 168 S N -2.069 113.514 115.700 -0.194 0.000 2.478 168 S HA 0.012 4.481 4.470 -0.001 0.000 0.222 168 S C 1.641 176.223 174.600 -0.030 0.000 1.008 168 S CA 0.772 58.865 58.200 -0.177 0.000 0.928 168 S CB -0.371 62.625 63.200 -0.340 0.000 0.781 168 S HN 0.504 nan 8.310 nan 0.000 0.518 169 Y N 1.786 122.088 120.300 0.003 0.000 2.479 169 Y HA 0.439 4.989 4.550 -0.001 0.000 0.283 169 Y C 1.844 177.929 175.900 0.309 0.000 1.109 169 Y CA -0.744 57.414 58.100 0.098 0.000 1.239 169 Y CB -1.135 37.257 38.460 -0.113 0.000 1.108 169 Y HN 0.309 nan 8.280 nan 0.000 0.548 170 G N 1.277 110.361 108.800 0.473 0.000 2.634 170 G HA2 0.503 4.462 3.960 -0.001 0.000 0.255 170 G HA3 0.503 4.462 3.960 -0.001 0.000 0.255 170 G C -0.119 174.873 174.900 0.153 0.000 1.205 170 G CA -0.392 44.918 45.100 0.350 0.000 0.884 170 G HN -0.034 nan 8.290 nan 0.000 0.549 171 R N -1.009 119.516 120.500 0.041 0.000 2.716 171 R HA 0.565 4.904 4.340 -0.001 0.000 0.271 171 R C 0.623 176.892 176.300 -0.053 0.000 1.028 171 R CA -0.051 56.072 56.100 0.037 0.000 0.883 171 R CB 0.964 31.303 30.300 0.065 0.000 1.250 171 R HN 1.516 nan 8.270 nan 0.000 0.465 172 G N 0.721 109.539 108.800 0.030 0.000 5.155 172 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.239 172 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.239 172 G C -0.581 174.362 174.900 0.072 0.000 1.409 172 G CA 1.003 46.059 45.100 -0.073 0.000 0.927 172 G HN 0.882 nan 8.290 nan 0.000 0.710 173 Y N -0.983 119.235 120.300 -0.137 0.000 2.677 173 Y HA 0.666 5.215 4.550 -0.001 0.000 0.334 173 Y C -0.304 175.597 175.900 0.002 0.000 1.196 173 Y CA -0.241 57.856 58.100 -0.004 0.000 1.059 173 Y CB 0.791 39.290 38.460 0.064 0.000 1.315 173 Y HN 0.945 nan 8.280 nan 0.000 0.455 174 T N -0.167 114.498 114.554 0.184 0.000 2.794 174 T HA 0.389 4.739 4.350 -0.001 0.000 0.280 174 T C -1.438 173.421 174.700 0.266 0.000 0.987 174 T CA -0.445 61.727 62.100 0.119 0.000 0.993 174 T CB 0.749 69.674 68.868 0.094 0.000 0.939 174 T HN 0.735 nan 8.240 nan 0.000 0.449 175 Y N 4.309 124.673 120.300 0.107 0.000 2.486 175 Y HA 0.461 5.011 4.550 -0.001 0.000 0.348 175 Y C -0.370 175.555 175.900 0.042 0.000 1.000 175 Y CA -1.056 57.131 58.100 0.146 0.000 1.253 175 Y CB 0.338 38.841 38.460 0.072 0.000 1.140 175 Y HN 0.712 nan 8.280 nan 0.000 0.526 176 L N 7.572 128.655 121.223 -0.234 0.000 2.261 176 L HA 0.210 4.550 4.340 -0.001 0.000 0.289 176 L C -0.853 175.866 176.870 -0.252 0.000 1.059 176 L CA -0.911 53.836 54.840 -0.155 0.000 0.816 176 L CB 0.490 42.480 42.059 -0.114 0.000 1.191 176 L HN 0.559 nan 8.230 nan 0.000 0.431 177 L N 3.997 125.174 121.223 -0.077 0.000 2.456 177 L HA 0.024 4.363 4.340 -0.001 0.000 0.277 177 L C 1.524 178.380 176.870 -0.023 0.000 1.124 177 L CA 0.644 55.439 54.840 -0.074 0.000 0.880 177 L CB 1.194 43.226 42.059 -0.045 0.000 1.192 177 L HN 0.767 nan 8.230 nan 0.000 0.463 178 S N 5.013 120.723 115.700 0.017 0.000 2.419 178 S HA -0.065 4.405 4.470 -0.001 0.000 0.233 178 S C 0.724 175.385 174.600 0.101 0.000 1.016 178 S CA 0.964 59.204 58.200 0.067 0.000 0.974 178 S CB 0.053 63.322 63.200 0.113 0.000 0.786 178 S HN 0.771 nan 8.310 nan 0.000 0.492 179 R N -0.288 120.308 120.500 0.160 0.000 2.921 179 R HA 0.584 4.923 4.340 -0.001 0.000 0.268 179 R C -0.383 176.039 176.300 0.203 0.000 1.008 179 R CA -0.374 55.819 56.100 0.155 0.000 0.876 179 R CB 0.158 30.546 30.300 0.148 0.000 1.395 179 R HN 0.132 nan 8.270 nan 0.000 0.443 180 S N -0.845 114.952 115.700 0.162 0.000 2.552 180 S HA 0.806 5.275 4.470 -0.001 0.000 0.271 180 S C 0.915 175.640 174.600 0.209 0.000 1.168 180 S CA 0.066 58.365 58.200 0.165 0.000 1.026 180 S CB 0.418 63.678 63.200 0.099 0.000 1.120 180 S HN 1.582 nan 8.310 nan 0.000 0.514 181 G N -0.758 108.138 108.800 0.159 0.000 2.553 181 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.242 181 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.242 181 G C -0.062 174.935 174.900 0.162 0.000 1.277 181 G CA 0.437 45.605 45.100 0.112 0.000 0.910 181 G HN 2.122 nan 8.290 nan 0.000 0.576 182 V N -3.294 116.603 119.914 -0.027 0.000 3.145 182 V HA 0.934 5.053 4.120 -0.001 0.000 0.311 182 V C 1.020 176.624 176.094 -0.817 0.000 1.238 182 V CA 0.422 62.628 62.300 -0.156 0.000 1.066 182 V CB 1.174 32.966 31.823 -0.053 0.000 1.144 182 V HN 2.395 nan 8.190 nan 0.000 0.465 183 T N -0.712 113.333 114.554 -0.849 0.000 2.867 183 T HA 0.565 4.914 4.350 -0.001 0.000 0.297 183 T C 0.223 174.640 174.700 -0.471 0.000 0.989 183 T CA 0.517 62.068 62.100 -0.915 0.000 1.159 183 T CB -0.233 68.412 68.868 -0.371 0.000 0.928 183 T HN 2.140 nan 8.240 nan 0.000 0.538 184 G N 1.279 109.833 108.800 -0.411 0.000 2.455 184 G HA2 0.591 4.550 3.960 -0.001 0.000 0.298 184 G HA3 0.591 4.550 3.960 -0.001 0.000 0.298 184 G C 0.428 175.249 174.900 -0.131 0.000 1.349 184 G CA -0.256 44.720 45.100 -0.207 0.000 1.220 184 G HN 0.934 nan 8.290 nan 0.000 0.598 185 A N 1.759 124.535 122.820 -0.073 0.000 2.125 185 A HA 0.076 4.395 4.320 -0.001 0.000 0.219 185 A C 1.493 179.066 177.584 -0.017 0.000 1.156 185 A CA 1.378 53.400 52.037 -0.025 0.000 0.671 185 A CB -0.035 18.953 19.000 -0.021 0.000 0.794 185 A HN 0.575 nan 8.150 nan 0.000 0.459 186 E N 1.351 121.531 120.200 -0.034 0.000 2.351 186 E HA 0.171 4.520 4.350 -0.001 0.000 0.236 186 E C -0.500 176.088 176.600 -0.019 0.000 1.341 186 E CA -0.069 56.318 56.400 -0.022 0.000 1.579 186 E CB -0.699 28.985 29.700 -0.027 0.000 1.393 186 E HN 0.571 nan 8.360 nan 0.000 0.438 197 I N 1.663 122.223 120.570 -0.018 0.000 2.300 197 I HA -0.323 3.846 4.170 -0.001 0.000 0.252 197 I C 2.087 178.177 176.117 -0.045 0.000 1.119 197 I CA 1.950 63.231 61.300 -0.031 0.000 1.384 197 I CB -0.107 37.872 38.000 -0.035 0.000 1.062 197 I HN 0.363 nan 8.210 nan 0.000 0.426 198 E N 0.522 120.692 120.200 -0.049 0.000 2.007 198 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 198 E C 2.150 178.683 176.600 -0.112 0.000 0.999 198 E CA 0.973 57.328 56.400 -0.075 0.000 0.811 198 E CB -0.288 29.373 29.700 -0.064 0.000 0.762 198 E HN 0.172 nan 8.360 nan 0.000 0.450 199 K N 0.604 120.950 120.400 -0.090 0.000 2.103 199 K HA -0.077 4.243 4.320 -0.001 0.000 0.207 199 K C 2.204 178.762 176.600 -0.070 0.000 1.048 199 K CA 0.857 57.062 56.287 -0.136 0.000 0.930 199 K CB -0.464 32.063 32.500 0.046 0.000 0.716 199 K HN 0.173 nan 8.250 nan 0.000 0.444 200 L N 0.955 122.193 121.223 0.025 0.000 1.989 200 L HA -0.247 4.093 4.340 -0.001 0.000 0.211 200 L C 2.482 179.341 176.870 -0.020 0.000 1.071 200 L CA 1.565 56.441 54.840 0.060 0.000 0.749 200 L CB -0.369 41.706 42.059 0.026 0.000 0.890 200 L HN 0.170 nan 8.230 nan 0.000 0.431 201 K N -0.068 120.279 120.400 -0.088 0.000 2.026 201 K HA -0.265 4.054 4.320 -0.001 0.000 0.208 201 K C 1.973 178.416 176.600 -0.261 0.000 1.048 201 K CA 1.863 58.069 56.287 -0.134 0.000 0.929 201 K CB -0.247 32.182 32.500 -0.119 0.000 0.713 201 K HN 0.389 nan 8.250 nan 0.000 0.439 202 E N 0.338 120.340 120.200 -0.331 0.000 2.118 202 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 202 E C 1.147 177.375 176.600 -0.620 0.000 0.992 202 E CA 1.334 57.435 56.400 -0.498 0.000 0.804 202 E CB -0.095 29.247 29.700 -0.596 0.000 0.741 202 E HN 0.345 nan 8.360 nan 0.000 0.458 203 Y N -0.498 119.650 120.300 -0.254 0.000 2.490 203 Y HA 0.180 4.729 4.550 -0.000 0.000 0.281 203 Y C -0.130 175.717 175.900 -0.088 0.000 1.174 203 Y CA 0.872 58.870 58.100 -0.169 0.000 1.295 203 Y CB -0.173 38.239 38.460 -0.079 0.000 1.062 203 Y HN 0.194 nan 8.280 nan 0.000 0.522 204 H N -2.152 116.968 119.070 0.083 0.000 2.931 204 H HA -0.055 4.500 4.556 -0.001 0.000 0.290 204 H C 0.449 175.808 175.328 0.051 0.000 1.264 204 H CA -0.101 55.977 56.048 0.049 0.000 1.140 204 H CB -1.460 28.331 29.762 0.048 0.000 1.343 204 H HN 0.337 nan 8.280 nan 0.000 0.403 205 A N 0.588 123.475 122.820 0.112 0.000 2.351 205 A HA 0.742 5.061 4.320 -0.001 0.000 0.257 205 A C 1.029 178.650 177.584 0.062 0.000 1.087 205 A CA -0.003 52.085 52.037 0.086 0.000 0.798 205 A CB 0.415 19.455 19.000 0.067 0.000 1.033 205 A HN 0.805 nan 8.150 nan 0.000 0.488 206 A N 2.731 125.592 122.820 0.067 0.000 2.507 206 A HA 0.479 4.798 4.320 -0.001 0.000 0.235 206 A C -2.186 175.397 177.584 -0.001 0.000 1.070 206 A CA -0.824 51.250 52.037 0.061 0.000 0.768 206 A CB -0.871 18.181 19.000 0.087 0.000 1.011 206 A HN 0.639 nan 8.150 nan 0.000 0.502 207 P HA 0.102 nan 4.420 nan 0.000 0.261 207 P C -0.296 176.917 177.300 -0.144 0.000 1.165 207 P CA 1.045 63.919 63.100 -0.377 0.000 0.759 207 P CB 0.292 31.203 31.700 -1.314 0.000 0.772 208 A N 3.767 126.519 122.820 -0.114 0.000 2.327 208 A HA 0.512 4.831 4.320 -0.001 0.000 0.283 208 A C -0.693 176.876 177.584 -0.026 0.000 1.127 208 A CA -0.134 51.895 52.037 -0.013 0.000 0.810 208 A CB -0.073 18.909 19.000 -0.031 0.000 1.066 208 A HN 0.460 nan 8.150 nan 0.000 0.492 209 L N 1.297 122.522 121.223 0.004 0.000 2.356 209 L HA 0.426 4.765 4.340 -0.001 0.000 0.277 209 L C 0.082 176.823 176.870 -0.216 0.000 0.996 209 L CA -0.083 54.695 54.840 -0.102 0.000 0.822 209 L CB 1.948 43.856 42.059 -0.252 0.000 1.256 209 L HN 0.890 nan 8.230 nan 0.000 0.413 210 Q N 2.283 121.973 119.800 -0.182 0.000 2.243 210 Q HA 0.751 5.090 4.340 -0.001 0.000 0.252 210 Q C -0.525 175.319 176.000 -0.260 0.000 0.909 210 Q CA -0.314 55.355 55.803 -0.224 0.000 0.922 210 Q CB 1.631 30.314 28.738 -0.092 0.000 1.215 210 Q HN 0.763 nan 8.270 nan 0.000 0.427 211 G N 1.946 110.525 108.800 -0.368 0.000 2.672 211 G HA2 0.707 4.666 3.960 -0.001 0.000 0.292 211 G HA3 0.707 4.666 3.960 -0.001 0.000 0.292 211 G C -1.604 173.419 174.900 0.204 0.000 1.375 211 G CA -0.626 44.400 45.100 -0.124 0.000 0.890 211 G HN 0.605 nan 8.290 nan 0.000 0.476 212 F N -0.606 119.395 119.950 0.085 0.000 2.163 212 F HA 0.133 4.659 4.527 -0.001 0.000 0.525 212 F C 1.146 176.981 175.800 0.057 0.000 1.293 212 F CA 0.840 58.890 58.000 0.082 0.000 1.683 212 F CB -0.842 38.218 39.000 0.100 0.000 2.694 212 F HN 2.114 nan 8.300 nan 0.000 0.723 213 G N 2.240 111.114 108.800 0.124 0.000 2.179 213 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 213 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 213 G C 0.124 175.089 174.900 0.109 0.000 0.977 213 G CA -0.081 45.067 45.100 0.080 0.000 0.641 213 G HN 0.795 nan 8.290 nan 0.000 0.533 214 I N 2.351 123.010 120.570 0.148 0.000 2.421 214 I HA 0.320 4.489 4.170 -0.001 0.000 0.291 214 I C 1.242 177.490 176.117 0.219 0.000 1.089 214 I CA 1.239 62.638 61.300 0.166 0.000 1.354 214 I CB 0.606 38.717 38.000 0.185 0.000 1.413 214 I HN 0.333 nan 8.210 nan 0.000 0.513 215 S N 2.284 118.109 115.700 0.208 0.000 2.661 215 S HA 0.040 4.509 4.470 -0.001 0.000 0.275 215 S C 0.505 175.283 174.600 0.297 0.000 1.075 215 S CA -0.446 57.939 58.200 0.308 0.000 1.251 215 S CB 0.297 63.602 63.200 0.176 0.000 1.167 215 S HN 0.609 nan 8.310 nan 0.000 0.648 216 S N 2.239 118.027 115.700 0.146 0.000 2.457 216 S HA 0.556 5.025 4.470 -0.001 0.000 0.289 216 S C -2.252 172.336 174.600 -0.021 0.000 1.163 216 S CA -1.244 56.996 58.200 0.066 0.000 1.078 216 S CB 1.403 64.631 63.200 0.047 0.000 0.987 216 S HN -0.093 nan 8.310 nan 0.000 0.482 217 P HA -0.112 nan 4.420 nan 0.000 0.220 217 P C 1.114 178.352 177.300 -0.105 0.000 1.144 217 P CA 1.047 64.033 63.100 -0.190 0.000 0.800 217 P CB 0.141 31.703 31.700 -0.231 0.000 0.772 218 E N -0.192 119.975 120.200 -0.056 0.000 2.216 218 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 218 E C 2.036 178.627 176.600 -0.015 0.000 0.988 218 E CA 0.950 57.330 56.400 -0.032 0.000 0.834 218 E CB -0.542 29.148 29.700 -0.017 0.000 0.772 218 E HN 0.168 nan 8.360 nan 0.000 0.479 219 Q N -0.461 119.338 119.800 -0.002 0.000 2.167 219 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 219 Q C 2.057 178.068 176.000 0.018 0.000 0.970 219 Q CA 1.445 57.259 55.803 0.019 0.000 0.855 219 Q CB 0.199 28.965 28.738 0.046 0.000 0.911 219 Q HN 0.241 nan 8.270 nan 0.000 0.438 220 V N 0.345 120.261 119.914 0.003 0.000 2.307 220 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 220 V C 2.168 178.264 176.094 0.003 0.000 1.045 220 V CA 2.000 64.307 62.300 0.012 0.000 1.024 220 V CB -0.680 31.126 31.823 -0.028 0.000 0.651 220 V HN 0.402 nan 8.190 nan 0.000 0.449 221 S N 1.297 116.988 115.700 -0.016 0.000 2.382 221 S HA -0.154 4.315 4.470 -0.001 0.000 0.228 221 S C 2.180 176.776 174.600 -0.005 0.000 1.027 221 S CA 1.265 59.457 58.200 -0.013 0.000 0.991 221 S CB -0.670 62.516 63.200 -0.022 0.000 0.823 221 S HN 0.603 nan 8.310 nan 0.000 0.469 222 A N 2.415 125.233 122.820 -0.003 0.000 1.877 222 A HA 0.174 4.494 4.320 -0.001 0.000 0.216 222 A C 2.513 180.098 177.584 0.001 0.000 1.186 222 A CA 1.850 53.887 52.037 0.000 0.000 0.620 222 A CB -1.492 17.511 19.000 0.005 0.000 0.822 222 A HN 0.658 nan 8.150 nan 0.000 0.443 223 A N 0.019 122.843 122.820 0.007 0.000 1.851 223 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 223 A C 2.384 179.967 177.584 -0.002 0.000 1.195 223 A CA 2.898 54.937 52.037 0.004 0.000 0.622 223 A CB -1.507 17.502 19.000 0.014 0.000 0.831 223 A HN 1.219 nan 8.150 nan 0.000 0.444 224 V N -2.125 117.792 119.914 0.005 0.000 2.407 224 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 224 V C 2.301 178.392 176.094 -0.006 0.000 1.055 224 V CA 2.303 64.605 62.300 0.003 0.000 1.049 224 V CB -0.979 30.852 31.823 0.013 0.000 0.662 224 V HN 0.524 nan 8.190 nan 0.000 0.455 225 R N 0.627 121.123 120.500 -0.005 0.000 2.075 225 R HA -0.002 4.337 4.340 -0.001 0.000 0.232 225 R C 2.437 178.729 176.300 -0.012 0.000 1.126 225 R CA 1.506 57.601 56.100 -0.008 0.000 0.963 225 R CB -0.612 29.684 30.300 -0.007 0.000 0.858 225 R HN 0.619 nan 8.270 nan 0.000 0.435 226 A N -0.633 122.180 122.820 -0.012 0.000 2.070 226 A HA -0.016 4.304 4.320 -0.001 0.000 0.220 226 A C 1.451 179.022 177.584 -0.023 0.000 1.159 226 A CA 1.651 53.679 52.037 -0.015 0.000 0.656 226 A CB -0.203 18.789 19.000 -0.013 0.000 0.800 226 A HN 0.573 nan 8.150 nan 0.000 0.453 227 G N -3.237 105.548 108.800 -0.025 0.000 2.227 227 G HA2 0.253 4.212 3.960 -0.001 0.000 0.168 227 G HA3 0.253 4.212 3.960 -0.001 0.000 0.168 227 G C 0.292 175.164 174.900 -0.047 0.000 1.006 227 G CA 0.115 45.193 45.100 -0.036 0.000 0.684 227 G HN 1.419 nan 8.290 nan 0.000 0.489 228 A N 0.315 123.112 122.820 -0.040 0.000 2.351 228 A HA 0.832 5.152 4.320 -0.001 0.000 0.257 228 A C 1.514 179.067 177.584 -0.052 0.000 1.087 228 A CA 0.978 52.985 52.037 -0.050 0.000 0.798 228 A CB 0.921 19.898 19.000 -0.037 0.000 1.033 228 A HN 1.632 nan 8.150 nan 0.000 0.488 229 A N 0.876 123.643 122.820 -0.089 0.000 2.208 229 A HA 0.517 4.836 4.320 -0.001 0.000 0.209 229 A C 1.080 178.702 177.584 0.064 0.000 1.161 229 A CA 1.281 53.268 52.037 -0.085 0.000 0.782 229 A CB -0.591 18.179 19.000 -0.383 0.000 0.816 229 A HN 2.285 nan 8.150 nan 0.000 0.477 230 G N -2.751 106.078 108.800 0.048 0.000 2.317 230 G HA2 0.613 4.572 3.960 -0.001 0.000 0.293 230 G HA3 0.613 4.572 3.960 -0.001 0.000 0.293 230 G C -1.363 173.563 174.900 0.044 0.000 1.287 230 G CA 0.052 45.203 45.100 0.086 0.000 0.850 230 G HN 1.252 nan 8.290 nan 0.000 0.515 231 A N -0.807 122.058 122.820 0.075 0.000 2.486 231 A HA 0.824 5.143 4.320 -0.001 0.000 0.300 231 A C -1.124 176.487 177.584 0.046 0.000 1.048 231 A CA -0.524 51.550 52.037 0.062 0.000 0.696 231 A CB 1.334 20.413 19.000 0.130 0.000 1.278 231 A HN 0.935 nan 8.150 nan 0.000 0.405 232 I N 1.374 121.947 120.570 0.006 0.000 2.392 232 I HA 0.557 4.726 4.170 -0.001 0.000 0.295 232 I C 0.410 176.609 176.117 0.136 0.000 0.985 232 I CA -0.230 61.081 61.300 0.017 0.000 1.221 232 I CB 2.095 40.138 38.000 0.073 0.000 1.366 232 I HN 0.556 nan 8.210 nan 0.000 0.467 233 S N 3.639 119.433 115.700 0.157 0.000 2.672 233 S HA 0.694 5.163 4.470 -0.001 0.000 0.291 233 S C 0.110 174.860 174.600 0.250 0.000 1.145 233 S CA -0.222 58.144 58.200 0.276 0.000 1.013 233 S CB 1.390 64.906 63.200 0.527 0.000 1.017 233 S HN 0.828 nan 8.310 nan 0.000 0.487 234 G N 2.313 111.236 108.800 0.205 0.000 2.834 234 G HA2 0.106 4.065 3.960 -0.001 0.000 0.204 234 G HA3 0.106 4.065 3.960 -0.001 0.000 0.204 234 G C 1.273 176.261 174.900 0.147 0.000 1.176 234 G CA 0.476 45.715 45.100 0.232 0.000 0.818 234 G HN 0.656 nan 8.290 nan 0.000 0.638 235 S N 1.529 117.260 115.700 0.052 0.000 2.374 235 S HA -0.135 4.335 4.470 -0.001 0.000 0.227 235 S C 2.727 177.316 174.600 -0.019 0.000 1.037 235 S CA 1.606 59.811 58.200 0.009 0.000 1.024 235 S CB -0.426 62.752 63.200 -0.037 0.000 0.861 235 S HN 0.607 nan 8.310 nan 0.000 0.456 236 A N 1.818 124.621 122.820 -0.029 0.000 1.883 236 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 236 A C 2.013 179.417 177.584 -0.301 0.000 1.186 236 A CA 1.447 53.378 52.037 -0.176 0.000 0.624 236 A CB -0.632 18.281 19.000 -0.144 0.000 0.822 236 A HN 0.436 nan 8.150 nan 0.000 0.444 237 I N 0.032 120.518 120.570 -0.140 0.000 2.202 237 I HA -0.148 4.021 4.170 -0.001 0.000 0.242 237 I C 2.466 178.559 176.117 -0.041 0.000 1.091 237 I CA 1.187 62.435 61.300 -0.086 0.000 1.368 237 I CB -1.523 36.534 38.000 0.096 0.000 1.058 237 I HN 0.157 nan 8.210 nan 0.000 0.410 238 V N 1.170 121.096 119.914 0.019 0.000 2.594 238 V HA -0.224 3.895 4.120 -0.001 0.000 0.253 238 V C 2.486 178.575 176.094 -0.010 0.000 1.069 238 V CA 1.394 63.713 62.300 0.030 0.000 1.082 238 V CB -0.930 30.943 31.823 0.084 0.000 0.680 238 V HN 0.403 nan 8.190 nan 0.000 0.469 239 K N 0.074 120.448 120.400 -0.044 0.000 2.057 239 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 239 K C 2.124 178.689 176.600 -0.058 0.000 1.050 239 K CA 1.493 57.748 56.287 -0.053 0.000 0.935 239 K CB -0.312 32.142 32.500 -0.078 0.000 0.715 239 K HN 0.404 nan 8.250 nan 0.000 0.439 240 I N 1.201 121.717 120.570 -0.089 0.000 2.264 240 I HA -0.306 3.863 4.170 -0.001 0.000 0.248 240 I C 2.301 178.399 176.117 -0.031 0.000 1.111 240 I CA 1.297 62.556 61.300 -0.069 0.000 1.382 240 I CB -0.304 37.644 38.000 -0.085 0.000 1.060 240 I HN 0.130 nan 8.210 nan 0.000 0.418 241 I N 0.426 120.982 120.570 -0.023 0.000 2.202 241 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 241 I C 2.556 178.669 176.117 -0.007 0.000 1.091 241 I CA 1.401 62.695 61.300 -0.009 0.000 1.368 241 I CB -0.356 37.642 38.000 -0.003 0.000 1.058 241 I HN 0.230 nan 8.210 nan 0.000 0.410 242 E N 1.294 121.489 120.200 -0.008 0.000 2.033 242 E HA -0.338 4.012 4.350 -0.001 0.000 0.199 242 E C 2.107 178.703 176.600 -0.007 0.000 1.011 242 E CA 2.221 58.617 56.400 -0.005 0.000 0.815 242 E CB -0.018 29.678 29.700 -0.007 0.000 0.755 242 E HN 0.372 nan 8.360 nan 0.000 0.451 243 K N 0.679 121.072 120.400 -0.012 0.000 2.032 243 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 243 K C 0.919 177.516 176.600 -0.005 0.000 1.048 243 K CA 2.177 58.458 56.287 -0.010 0.000 0.927 243 K CB -0.216 32.275 32.500 -0.014 0.000 0.712 243 K HN 0.045 nan 8.250 nan 0.000 0.441 244 N N 0.663 119.361 118.700 -0.005 0.000 2.362 244 N HA 0.062 4.801 4.740 -0.001 0.000 0.211 244 N C 0.359 175.869 175.510 0.001 0.000 1.170 244 N CA -0.170 52.879 53.050 -0.000 0.000 0.828 244 N CB 0.375 38.863 38.487 0.002 0.000 1.034 244 N HN 0.027 nan 8.380 nan 0.000 0.475 245 L N 0.602 121.825 121.223 0.000 0.000 2.189 245 L HA -0.115 4.224 4.340 -0.001 0.000 0.214 245 L C 1.872 178.744 176.870 0.003 0.000 1.097 245 L CA 1.305 56.146 54.840 0.001 0.000 0.764 245 L CB -0.981 41.079 42.059 0.002 0.000 0.900 245 L HN 0.324 nan 8.230 nan 0.000 0.436 246 A N -2.227 120.595 122.820 0.003 0.000 2.267 246 A HA 0.178 4.497 4.320 -0.001 0.000 0.213 246 A C 0.965 178.552 177.584 0.004 0.000 1.192 246 A CA 0.528 52.566 52.037 0.003 0.000 0.851 246 A CB -0.161 18.840 19.000 0.003 0.000 0.881 246 A HN 0.407 nan 8.150 nan 0.000 0.494 247 S N -0.386 115.317 115.700 0.004 0.000 2.399 247 S HA 0.451 4.920 4.470 -0.001 0.000 0.215 247 S C -2.344 172.259 174.600 0.006 0.000 1.456 247 S CA -1.203 57.000 58.200 0.005 0.000 1.199 247 S CB 1.346 64.549 63.200 0.006 0.000 1.063 247 S HN 0.013 nan 8.310 nan 0.000 0.476 248 P HA -0.170 nan 4.420 nan 0.000 0.216 248 P C 1.078 178.383 177.300 0.009 0.000 1.154 248 P CA 1.334 64.438 63.100 0.006 0.000 0.865 248 P CB 0.115 31.818 31.700 0.006 0.000 0.789 249 K N -0.460 119.946 120.400 0.009 0.000 2.009 249 K HA -0.140 4.179 4.320 -0.001 0.000 0.210 249 K C 2.263 178.871 176.600 0.014 0.000 1.049 249 K CA 1.365 57.658 56.287 0.011 0.000 0.929 249 K CB -1.008 31.498 32.500 0.010 0.000 0.714 249 K HN 0.151 nan 8.250 nan 0.000 0.440 250 Q N -0.082 119.725 119.800 0.012 0.000 2.224 250 Q HA -0.076 4.263 4.340 -0.001 0.000 0.203 250 Q C 2.110 178.120 176.000 0.016 0.000 0.970 250 Q CA 1.092 56.903 55.803 0.014 0.000 0.865 250 Q CB -0.226 28.519 28.738 0.011 0.000 0.922 250 Q HN 0.441 nan 8.270 nan 0.000 0.445 251 M N 0.129 119.737 119.600 0.013 0.000 2.067 251 M HA -0.171 4.308 4.480 -0.001 0.000 0.260 251 M C 1.864 178.177 176.300 0.021 0.000 1.069 251 M CA 1.424 56.732 55.300 0.013 0.000 1.117 251 M CB 0.017 32.623 32.600 0.009 0.000 1.334 251 M HN 0.145 nan 8.290 nan 0.000 0.407 252 L N -0.245 120.991 121.223 0.022 0.000 2.056 252 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 252 L C 2.799 179.691 176.870 0.037 0.000 1.078 252 L CA 1.010 55.867 54.840 0.029 0.000 0.749 252 L CB -1.267 40.806 42.059 0.024 0.000 0.901 252 L HN 0.394 nan 8.230 nan 0.000 0.433 253 A N 0.294 123.133 122.820 0.031 0.000 1.865 253 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 253 A C 2.224 179.835 177.584 0.046 0.000 1.191 253 A CA 2.065 54.122 52.037 0.034 0.000 0.623 253 A CB -0.603 18.412 19.000 0.026 0.000 0.826 253 A HN 0.417 nan 8.150 nan 0.000 0.444 254 E N -1.024 119.203 120.200 0.045 0.000 2.077 254 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 254 E C 1.906 178.562 176.600 0.093 0.000 0.989 254 E CA 0.878 57.314 56.400 0.059 0.000 0.800 254 E CB -0.130 29.593 29.700 0.038 0.000 0.746 254 E HN 0.375 nan 8.360 nan 0.000 0.452 255 L N 0.999 122.270 121.223 0.080 0.000 2.012 255 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 255 L C 2.393 179.352 176.870 0.148 0.000 1.073 255 L CA 1.770 56.678 54.840 0.113 0.000 0.748 255 L CB -0.950 41.155 42.059 0.077 0.000 0.891 255 L HN 0.098 nan 8.230 nan 0.000 0.431 256 R N -0.894 119.665 120.500 0.099 0.000 2.083 256 R HA -0.166 4.173 4.340 -0.001 0.000 0.237 256 R C 2.233 178.580 176.300 0.078 0.000 1.137 256 R CA 1.979 58.128 56.100 0.082 0.000 0.951 256 R CB -0.120 30.212 30.300 0.054 0.000 0.851 256 R HN 0.335 nan 8.270 nan 0.000 0.434 257 S N 0.292 116.040 115.700 0.079 0.000 2.368 257 S HA -0.148 4.321 4.470 -0.001 0.000 0.225 257 S C 1.472 176.107 174.600 0.058 0.000 1.030 257 S CA 1.315 59.549 58.200 0.057 0.000 0.999 257 S CB -0.459 62.777 63.200 0.060 0.000 0.844 257 S HN 0.397 nan 8.310 nan 0.000 0.459 258 F N 3.328 123.272 119.950 -0.010 0.000 2.075 258 F HA -0.180 4.346 4.527 -0.001 0.000 0.297 258 F C 2.236 177.985 175.800 -0.085 0.000 1.113 258 F CA 1.466 59.449 58.000 -0.029 0.000 1.218 258 F CB -0.644 38.363 39.000 0.012 0.000 0.984 258 F HN 0.065 nan 8.300 nan 0.000 0.472 259 V N -0.727 119.215 119.914 0.048 0.000 2.287 259 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 259 V C 2.329 178.283 176.094 -0.234 0.000 1.053 259 V CA 2.008 64.277 62.300 -0.052 0.000 1.027 259 V CB -1.877 30.101 31.823 0.258 0.000 0.646 259 V HN 0.432 nan 8.190 nan 0.000 0.447 260 S N 2.066 117.694 115.700 -0.119 0.000 2.370 260 S HA -0.152 4.317 4.470 -0.001 0.000 0.226 260 S C 2.220 176.698 174.600 -0.204 0.000 1.033 260 S CA 1.534 59.664 58.200 -0.116 0.000 1.011 260 S CB -0.907 62.259 63.200 -0.057 0.000 0.852 260 S HN 0.896 nan 8.310 nan 0.000 0.457 261 A N 2.498 125.157 122.820 -0.268 0.000 1.877 261 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 261 A C 2.304 179.629 177.584 -0.431 0.000 1.186 261 A CA 1.693 53.548 52.037 -0.303 0.000 0.620 261 A CB -0.646 18.168 19.000 -0.310 0.000 0.822 261 A HN 0.385 nan 8.150 nan 0.000 0.443 262 M N -0.546 118.620 119.600 -0.722 0.000 2.067 262 M HA -0.110 4.370 4.480 -0.001 0.000 0.260 262 M C 2.147 178.039 176.300 -0.680 0.000 1.069 262 M CA 1.551 56.298 55.300 -0.922 0.000 1.117 262 M CB -1.073 30.486 32.600 -1.734 0.000 1.334 262 M HN 0.306 nan 8.290 nan 0.000 0.407 263 K N 0.423 120.476 120.400 -0.577 0.000 2.026 263 K HA -0.075 4.244 4.320 -0.001 0.000 0.208 263 K C 1.976 178.492 176.600 -0.141 0.000 1.048 263 K CA 1.640 57.801 56.287 -0.210 0.000 0.929 263 K CB -0.449 32.017 32.500 -0.056 0.000 0.713 263 K HN 0.294 nan 8.250 nan 0.000 0.439 264 A N 1.117 123.842 122.820 -0.159 0.000 1.892 264 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 264 A C 2.252 179.775 177.584 -0.102 0.000 1.188 264 A CA 2.495 54.467 52.037 -0.108 0.000 0.631 264 A CB -0.825 18.107 19.000 -0.112 0.000 0.822 264 A HN 0.401 nan 8.150 nan 0.000 0.447 265 A N -0.098 122.635 122.820 -0.145 0.000 2.248 265 A HA 0.109 4.428 4.320 -0.001 0.000 0.210 265 A C 2.104 179.641 177.584 -0.078 0.000 1.174 265 A CA 1.659 53.627 52.037 -0.114 0.000 0.750 265 A CB -0.760 18.151 19.000 -0.148 0.000 0.780 265 A HN 1.038 nan 8.150 nan 0.000 0.478 266 S N -0.459 115.202 115.700 -0.065 0.000 2.575 266 S HA 0.155 4.624 4.470 -0.001 0.000 0.215 266 S C 0.787 175.391 174.600 0.006 0.000 0.966 266 S CA -0.080 58.113 58.200 -0.011 0.000 0.911 266 S CB -0.108 63.109 63.200 0.029 0.000 0.780 266 S HN 0.765 nan 8.310 nan 0.000 0.514 267 R N 0.000 120.495 120.500 -0.008 0.000 2.786 267 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 267 R CA 0.000 56.101 56.100 0.001 0.000 0.921 267 R CB 0.000 30.302 30.300 0.004 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535