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 2a4l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXXXXXAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.154 55.300 -0.243 0.000 0.988 1 M CB 0.000 32.407 32.600 -0.323 0.000 1.302 2 E N 0.440 120.608 120.200 -0.053 0.000 2.158 2 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 2 E C 0.848 177.382 176.600 -0.110 0.000 0.982 2 E CA 1.591 57.952 56.400 -0.065 0.000 0.823 2 E CB -0.129 29.531 29.700 -0.067 0.000 0.766 2 E HN 0.572 nan 8.360 nan 0.000 0.468 3 N N -0.631 117.950 118.700 -0.198 0.000 2.571 3 N HA 0.006 4.746 4.740 -0.000 0.000 0.189 3 N C -0.791 174.322 175.510 -0.661 0.000 1.154 3 N CA 0.352 53.132 53.050 -0.450 0.000 0.907 3 N CB 0.157 38.262 38.487 -0.637 0.000 0.977 3 N HN 0.024 nan 8.380 nan 0.000 0.449 4 F N 0.630 120.521 119.950 -0.099 0.000 2.499 4 F HA 0.265 4.792 4.527 -0.000 0.000 0.333 4 F C -0.425 175.316 175.800 -0.098 0.000 1.138 4 F CA -1.304 56.639 58.000 -0.093 0.000 0.945 4 F CB 1.261 40.198 39.000 -0.104 0.000 1.181 4 F HN -0.097 nan 8.300 nan 0.000 0.435 5 Q N 3.211 123.050 119.800 0.064 0.000 2.323 5 Q HA 0.338 4.678 4.340 -0.000 0.000 0.257 5 Q C -0.750 175.265 176.000 0.024 0.000 1.022 5 Q CA -0.869 54.944 55.803 0.017 0.000 0.919 5 Q CB 0.622 29.356 28.738 -0.006 0.000 1.220 5 Q HN 0.598 nan 8.270 nan 0.000 0.427 6 K N 0.746 121.131 120.400 -0.025 0.000 2.270 6 K HA 0.190 4.510 4.320 -0.000 0.000 0.276 6 K C 0.217 176.815 176.600 -0.004 0.000 1.023 6 K CA -0.541 55.726 56.287 -0.033 0.000 0.955 6 K CB 1.527 33.918 32.500 -0.182 0.000 0.975 6 K HN 0.482 nan 8.250 nan 0.000 0.471 7 V N 0.060 119.989 119.914 0.025 0.000 3.556 7 V HA 0.205 4.325 4.120 -0.000 0.000 0.287 7 V C -0.257 175.869 176.094 0.053 0.000 1.422 7 V CA 0.556 62.868 62.300 0.020 0.000 1.038 7 V CB -0.380 31.434 31.823 -0.015 0.000 0.850 7 V HN 0.974 nan 8.190 nan 0.000 0.437 8 E N 0.552 120.822 120.200 0.116 0.000 2.388 8 E HA 0.255 4.605 4.350 -0.000 0.000 0.282 8 E C -1.520 175.232 176.600 0.253 0.000 1.026 8 E CA -0.673 55.813 56.400 0.144 0.000 0.820 8 E CB 1.782 31.531 29.700 0.082 0.000 1.226 8 E HN 0.241 nan 8.360 nan 0.000 0.432 9 K N 4.250 124.758 120.400 0.180 0.000 2.310 9 K HA 0.244 4.564 4.320 -0.000 0.000 0.290 9 K C 0.736 177.311 176.600 -0.041 0.000 1.077 9 K CA -0.049 56.211 56.287 -0.045 0.000 0.922 9 K CB 0.416 32.865 32.500 -0.086 0.000 1.057 9 K HN 0.507 nan 8.250 nan 0.000 0.479 10 I N 2.388 122.921 120.570 -0.061 0.000 2.333 10 I HA -0.013 4.157 4.170 -0.000 0.000 0.246 10 I C 1.088 177.182 176.117 -0.039 0.000 1.106 10 I CA 0.894 62.200 61.300 0.008 0.000 1.411 10 I CB 0.239 38.281 38.000 0.069 0.000 1.082 10 I HN 0.838 nan 8.210 nan 0.000 0.420 11 G N 0.307 109.046 108.800 -0.102 0.000 2.340 11 G HA2 0.150 4.109 3.960 -0.000 0.000 0.298 11 G HA3 0.150 4.109 3.960 -0.000 0.000 0.298 11 G C -1.542 173.316 174.900 -0.071 0.000 1.498 11 G CA -0.809 44.245 45.100 -0.078 0.000 0.847 11 G HN -0.059 nan 8.290 nan 0.000 0.594 12 E N 0.519 120.706 120.200 -0.022 0.000 2.223 12 E HA 0.472 4.822 4.350 -0.000 0.000 0.282 12 E C 0.822 177.465 176.600 0.071 0.000 1.046 12 E CA 0.013 56.464 56.400 0.085 0.000 0.857 12 E CB 1.758 31.449 29.700 -0.015 0.000 1.055 12 E HN 0.714 nan 8.360 nan 0.000 0.409 13 G N 1.859 110.729 108.800 0.117 0.000 2.574 13 G HA2 0.110 4.070 3.960 -0.000 0.000 0.248 13 G HA3 0.110 4.070 3.960 -0.000 0.000 0.248 13 G C 0.844 175.755 174.900 0.018 0.000 1.422 13 G CA -0.183 44.929 45.100 0.020 0.000 1.051 13 G HN 0.373 nan 8.290 nan 0.000 0.560 14 T N -0.739 113.710 114.554 -0.175 0.000 2.812 14 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 14 T C 1.884 176.315 174.700 -0.448 0.000 1.042 14 T CA 1.576 63.444 62.100 -0.387 0.000 1.140 14 T CB -0.291 68.143 68.868 -0.724 0.000 0.870 14 T HN 0.437 nan 8.240 nan 0.000 0.445 15 Y N 0.674 120.908 120.300 -0.110 0.000 2.507 15 Y HA 0.505 5.054 4.550 -0.000 0.000 0.263 15 Y C 1.453 177.027 175.900 -0.544 0.000 1.093 15 Y CA -0.355 57.556 58.100 -0.313 0.000 1.285 15 Y CB 0.744 38.935 38.460 -0.449 0.000 1.115 15 Y HN 0.316 nan 8.280 nan 0.000 0.533 16 G N -0.481 108.037 108.800 -0.470 0.000 2.441 16 G HA2 0.408 4.368 3.960 -0.000 0.000 0.294 16 G HA3 0.408 4.368 3.960 -0.000 0.000 0.294 16 G C -1.511 173.147 174.900 -0.404 0.000 1.393 16 G CA -0.748 43.897 45.100 -0.758 0.000 0.796 16 G HN -0.096 nan 8.290 nan 0.000 0.494 17 V N -1.013 118.739 119.914 -0.271 0.000 2.811 17 V HA 0.599 4.719 4.120 -0.000 0.000 0.302 17 V C 0.374 176.367 176.094 -0.168 0.000 1.063 17 V CA -0.646 61.569 62.300 -0.141 0.000 1.088 17 V CB 1.019 32.739 31.823 -0.172 0.000 0.982 17 V HN 0.651 nan 8.190 nan 0.000 0.485 18 V N 3.974 123.731 119.914 -0.262 0.000 2.495 18 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 18 V C -0.940 174.954 176.094 -0.333 0.000 1.031 18 V CA -0.529 61.686 62.300 -0.143 0.000 0.871 18 V CB 1.423 33.220 31.823 -0.043 0.000 0.988 18 V HN 0.802 nan 8.190 nan 0.000 0.432 19 Y N 1.949 122.290 120.300 0.068 0.000 2.409 19 Y HA 0.466 5.016 4.550 -0.000 0.000 0.343 19 Y C 0.324 176.248 175.900 0.040 0.000 0.973 19 Y CA -0.817 57.312 58.100 0.049 0.000 1.064 19 Y CB 1.841 40.317 38.460 0.027 0.000 1.207 19 Y HN 0.486 nan 8.280 nan 0.000 0.452 20 K N 2.199 122.687 120.400 0.148 0.000 2.368 20 K HA 0.651 4.971 4.320 -0.000 0.000 0.282 20 K C -0.875 175.719 176.600 -0.009 0.000 1.035 20 K CA 0.007 56.264 56.287 -0.049 0.000 0.973 20 K CB 0.317 32.682 32.500 -0.225 0.000 0.957 20 K HN 0.827 nan 8.250 nan 0.000 0.474 21 A N 3.914 126.703 122.820 -0.052 0.000 2.539 21 A HA 0.484 4.804 4.320 -0.000 0.000 0.296 21 A C -1.354 176.249 177.584 0.032 0.000 1.073 21 A CA -0.862 51.185 52.037 0.017 0.000 0.700 21 A CB 1.501 20.527 19.000 0.044 0.000 1.296 21 A HN 0.784 nan 8.150 nan 0.000 0.405 22 R N 1.765 122.307 120.500 0.072 0.000 2.247 22 R HA 0.236 4.576 4.340 -0.000 0.000 0.329 22 R C -0.426 175.948 176.300 0.123 0.000 1.014 22 R CA -0.393 55.740 56.100 0.056 0.000 0.907 22 R CB 0.354 30.660 30.300 0.009 0.000 1.146 22 R HN 0.752 nan 8.270 nan 0.000 0.499 23 N N 3.692 122.499 118.700 0.178 0.000 2.434 23 N HA -0.073 4.667 4.740 -0.000 0.000 0.268 23 N C 0.047 175.486 175.510 -0.117 0.000 1.256 23 N CA 0.367 53.415 53.050 -0.004 0.000 0.914 23 N CB 0.891 39.419 38.487 0.068 0.000 1.088 23 N HN 0.734 nan 8.380 nan 0.000 0.478 24 K N 3.386 123.661 120.400 -0.208 0.000 2.404 24 K HA -0.011 4.309 4.320 -0.000 0.000 0.194 24 K C 1.506 178.017 176.600 -0.148 0.000 1.023 24 K CA 0.195 56.397 56.287 -0.142 0.000 1.094 24 K CB -0.047 32.382 32.500 -0.118 0.000 0.841 24 K HN 0.484 nan 8.250 nan 0.000 0.523 25 L N 0.312 121.416 121.223 -0.198 0.000 2.062 25 L HA 0.030 4.370 4.340 -0.000 0.000 0.202 25 L C 2.396 179.211 176.870 -0.092 0.000 1.079 25 L CA 1.640 56.395 54.840 -0.142 0.000 0.755 25 L CB -1.593 40.368 42.059 -0.163 0.000 0.913 25 L HN 0.080 nan 8.230 nan 0.000 0.445 26 T N -3.090 111.413 114.554 -0.085 0.000 2.951 26 T HA 0.234 4.584 4.350 -0.000 0.000 0.268 26 T C 1.697 176.382 174.700 -0.026 0.000 1.073 26 T CA 0.748 62.824 62.100 -0.039 0.000 1.134 26 T CB -0.649 68.212 68.868 -0.012 0.000 0.884 26 T HN 0.954 nan 8.240 nan 0.000 0.479 27 G N 0.943 109.721 108.800 -0.036 0.000 2.176 27 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 27 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 27 G C -0.119 174.782 174.900 0.001 0.000 0.979 27 G CA 0.216 45.304 45.100 -0.020 0.000 0.641 27 G HN 0.858 nan 8.290 nan 0.000 0.530 28 E N 0.787 120.998 120.200 0.018 0.000 2.227 28 E HA 0.545 4.895 4.350 -0.000 0.000 0.282 28 E C 0.864 177.492 176.600 0.047 0.000 1.015 28 E CA -0.157 56.266 56.400 0.038 0.000 0.823 28 E CB 1.460 31.193 29.700 0.055 0.000 1.081 28 E HN 1.086 nan 8.360 nan 0.000 0.396 29 V N 2.799 122.721 119.914 0.013 0.000 2.715 29 V HA 0.648 4.768 4.120 -0.000 0.000 0.299 29 V C -0.170 175.920 176.094 -0.006 0.000 1.054 29 V CA -0.387 61.880 62.300 -0.055 0.000 1.077 29 V CB 1.117 32.833 31.823 -0.178 0.000 0.972 29 V HN 0.506 nan 8.190 nan 0.000 0.484 30 V N 3.196 123.093 119.914 -0.029 0.000 3.167 30 V HA 0.797 4.917 4.120 -0.000 0.000 0.293 30 V C -0.228 175.937 176.094 0.118 0.000 1.379 30 V CA -0.018 62.347 62.300 0.109 0.000 1.019 30 V CB 2.320 34.223 31.823 0.134 0.000 1.115 30 V HN 1.592 nan 8.190 nan 0.000 0.442 31 A N 5.138 128.107 122.820 0.249 0.000 2.271 31 A HA 0.790 5.110 4.320 -0.000 0.000 0.317 31 A C -0.991 176.727 177.584 0.224 0.000 1.245 31 A CA -0.421 51.780 52.037 0.273 0.000 0.857 31 A CB 0.955 20.163 19.000 0.346 0.000 1.175 31 A HN 0.764 nan 8.150 nan 0.000 0.512 32 L N 3.616 124.933 121.223 0.155 0.000 2.283 32 L HA 0.329 4.669 4.340 -0.000 0.000 0.281 32 L C -0.523 176.468 176.870 0.202 0.000 1.033 32 L CA -0.224 54.669 54.840 0.090 0.000 0.848 32 L CB 0.960 43.011 42.059 -0.012 0.000 1.226 32 L HN 0.650 nan 8.230 nan 0.000 0.429 33 K N 4.640 125.174 120.400 0.222 0.000 2.258 33 K HA 0.239 4.559 4.320 -0.000 0.000 0.284 33 K C -0.349 176.316 176.600 0.107 0.000 1.051 33 K CA -0.431 55.966 56.287 0.184 0.000 0.923 33 K CB 1.608 34.272 32.500 0.273 0.000 1.046 33 K HN 0.431 nan 8.250 nan 0.000 0.474 34 K N 4.582 125.013 120.400 0.051 0.000 2.268 34 K HA 0.233 4.553 4.320 -0.000 0.000 0.276 34 K C 0.270 176.739 176.600 -0.218 0.000 1.080 34 K CA -0.503 55.724 56.287 -0.101 0.000 0.910 34 K CB 0.594 33.097 32.500 0.004 0.000 1.163 34 K HN 0.356 nan 8.250 nan 0.000 0.465 49 I N 0.796 121.287 120.570 -0.131 0.000 2.252 49 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 49 I C 2.448 178.514 176.117 -0.086 0.000 1.102 49 I CA 1.476 62.703 61.300 -0.122 0.000 1.385 49 I CB -0.161 37.761 38.000 -0.131 0.000 1.064 49 I HN 0.252 nan 8.210 nan 0.000 0.414 50 R N 0.794 121.252 120.500 -0.070 0.000 2.105 50 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 50 R C 2.179 178.441 176.300 -0.063 0.000 1.135 50 R CA 1.228 57.297 56.100 -0.052 0.000 0.967 50 R CB -0.431 29.844 30.300 -0.041 0.000 0.861 50 R HN 0.363 nan 8.270 nan 0.000 0.442 51 E N -0.050 120.095 120.200 -0.093 0.000 2.028 51 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 51 E C 1.907 178.442 176.600 -0.107 0.000 0.984 51 E CA 0.905 57.242 56.400 -0.106 0.000 0.800 51 E CB -0.089 29.515 29.700 -0.159 0.000 0.758 51 E HN 0.256 nan 8.360 nan 0.000 0.448 52 I N 1.162 121.650 120.570 -0.136 0.000 2.928 52 I HA -0.080 4.090 4.170 -0.000 0.000 0.266 52 I C 1.990 178.066 176.117 -0.069 0.000 1.234 52 I CA 0.653 61.886 61.300 -0.112 0.000 1.483 52 I CB -0.732 37.192 38.000 -0.125 0.000 1.097 52 I HN -0.081 nan 8.210 nan 0.000 0.455 53 S N 0.950 116.613 115.700 -0.061 0.000 2.436 53 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 53 S C 1.936 176.518 174.600 -0.030 0.000 1.014 53 S CA 0.536 58.712 58.200 -0.040 0.000 0.950 53 S CB -0.067 63.114 63.200 -0.031 0.000 0.784 53 S HN 0.220 nan 8.310 nan 0.000 0.504 54 L N 1.779 122.983 121.223 -0.033 0.000 2.046 54 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 54 L C 1.984 178.843 176.870 -0.019 0.000 1.077 54 L CA 1.521 56.347 54.840 -0.023 0.000 0.747 54 L CB -0.884 41.161 42.059 -0.023 0.000 0.896 54 L HN 0.320 nan 8.230 nan 0.000 0.432 55 L N -1.228 119.987 121.223 -0.014 0.000 2.131 55 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 55 L C 2.412 179.287 176.870 0.009 0.000 1.092 55 L CA 0.983 55.828 54.840 0.008 0.000 0.759 55 L CB -0.653 41.426 42.059 0.033 0.000 0.903 55 L HN 0.229 nan 8.230 nan 0.000 0.435 56 K N 0.157 120.552 120.400 -0.008 0.000 2.286 56 K HA -0.246 4.074 4.320 -0.000 0.000 0.203 56 K C 1.782 178.378 176.600 -0.006 0.000 1.045 56 K CA 1.482 57.763 56.287 -0.010 0.000 0.935 56 K CB 0.003 32.492 32.500 -0.019 0.000 0.737 56 K HN 0.264 nan 8.250 nan 0.000 0.460 57 E N 0.129 120.323 120.200 -0.010 0.000 2.452 57 E HA -0.003 4.347 4.350 -0.000 0.000 0.197 57 E C -0.419 176.171 176.600 -0.018 0.000 1.022 57 E CA 0.045 56.436 56.400 -0.015 0.000 0.890 57 E CB 0.458 30.147 29.700 -0.018 0.000 0.918 57 E HN 0.074 nan 8.360 nan 0.000 0.496 58 L N 1.137 122.356 121.223 -0.007 0.000 2.314 58 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 58 L C -1.191 175.713 176.870 0.057 0.000 1.068 58 L CA -0.420 54.455 54.840 0.059 0.000 0.894 58 L CB -0.135 41.939 42.059 0.025 0.000 1.275 58 L HN -0.123 nan 8.230 nan 0.000 0.432 59 N N 2.193 120.851 118.700 -0.071 0.000 2.408 59 N HA 0.565 5.305 4.740 -0.000 0.000 0.280 59 N C -0.820 174.419 175.510 -0.452 0.000 1.002 59 N CA -0.418 52.527 53.050 -0.174 0.000 0.907 59 N CB 1.502 39.916 38.487 -0.122 0.000 1.161 59 N HN 0.673 nan 8.380 nan 0.000 0.488 60 H N 1.266 120.011 119.070 -0.541 0.000 2.865 60 H HA 0.393 4.949 4.556 -0.000 0.000 0.372 60 H C -1.877 173.267 175.328 -0.307 0.000 1.173 60 H CA -2.065 53.612 56.048 -0.619 0.000 1.147 60 H CB 1.879 31.188 29.762 -0.755 0.000 1.805 60 H HN 0.317 nan 8.280 nan 0.000 0.553 61 P HA -0.101 nan 4.420 nan 0.000 0.217 61 P C -0.259 177.043 177.300 0.003 0.000 1.148 61 P CA 1.508 64.505 63.100 -0.173 0.000 0.828 61 P CB 0.206 31.755 31.700 -0.251 0.000 0.783 62 N N -1.416 117.406 118.700 0.204 0.000 2.238 62 N HA 0.219 4.959 4.740 -0.000 0.000 0.222 62 N C -0.232 175.285 175.510 0.012 0.000 1.133 62 N CA -0.052 53.043 53.050 0.076 0.000 0.854 62 N CB 0.171 38.687 38.487 0.049 0.000 1.041 62 N HN 0.130 nan 8.380 nan 0.000 0.510 63 I N 0.873 121.451 120.570 0.015 0.000 2.418 63 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 63 I C -0.286 175.841 176.117 0.018 0.000 1.008 63 I CA -1.122 60.182 61.300 0.008 0.000 1.104 63 I CB 2.158 40.137 38.000 -0.035 0.000 1.264 63 I HN -0.221 nan 8.210 nan 0.000 0.438 64 V N 6.483 126.412 119.914 0.026 0.000 2.452 64 V HA -0.093 4.027 4.120 -0.000 0.000 0.286 64 V C 0.766 176.938 176.094 0.129 0.000 0.995 64 V CA 0.092 62.406 62.300 0.024 0.000 1.116 64 V CB -0.153 31.624 31.823 -0.077 0.000 0.954 64 V HN 0.667 nan 8.190 nan 0.000 0.473 65 K N 5.014 125.488 120.400 0.123 0.000 2.412 65 K HA 0.135 4.455 4.320 -0.000 0.000 0.284 65 K C -0.243 176.504 176.600 0.245 0.000 1.046 65 K CA -0.664 55.704 56.287 0.136 0.000 0.999 65 K CB 0.392 32.935 32.500 0.072 0.000 0.941 65 K HN 0.558 nan 8.250 nan 0.000 0.474 66 L N 6.929 128.277 121.223 0.209 0.000 2.454 66 L HA 0.059 4.399 4.340 -0.000 0.000 0.284 66 L C 0.254 177.108 176.870 -0.027 0.000 1.139 66 L CA 0.079 54.948 54.840 0.048 0.000 0.911 66 L CB 0.182 42.235 42.059 -0.011 0.000 1.262 66 L HN 0.795 nan 8.230 nan 0.000 0.453 67 L N 3.223 124.428 121.223 -0.031 0.000 1.988 67 L HA 0.096 4.436 4.340 -0.000 0.000 0.207 67 L C 0.888 177.738 176.870 -0.033 0.000 1.071 67 L CA 1.372 56.209 54.840 -0.006 0.000 0.744 67 L CB -0.639 41.443 42.059 0.038 0.000 0.893 67 L HN 0.637 nan 8.230 nan 0.000 0.433 68 D N -2.469 117.884 120.400 -0.079 0.000 2.610 68 D HA 0.532 5.172 4.640 -0.000 0.000 0.271 68 D C -1.310 174.930 176.300 -0.101 0.000 1.174 68 D CA -0.286 53.685 54.000 -0.049 0.000 0.949 68 D CB 3.218 44.037 40.800 0.031 0.000 1.430 68 D HN -0.330 nan 8.370 nan 0.000 0.467 69 V N 1.730 121.622 119.914 -0.037 0.000 2.488 69 V HA 0.407 4.527 4.120 -0.000 0.000 0.293 69 V C -0.303 175.826 176.094 0.058 0.000 1.027 69 V CA -0.569 61.718 62.300 -0.022 0.000 0.862 69 V CB 1.598 33.403 31.823 -0.031 0.000 1.008 69 V HN 0.371 nan 8.190 nan 0.000 0.428 70 I N 4.413 125.054 120.570 0.118 0.000 2.359 70 I HA 0.368 4.538 4.170 -0.000 0.000 0.284 70 I C -0.016 176.277 176.117 0.294 0.000 1.018 70 I CA -0.285 61.133 61.300 0.196 0.000 1.173 70 I CB 0.893 39.014 38.000 0.201 0.000 1.326 70 I HN 0.694 nan 8.210 nan 0.000 0.462 71 H N 5.775 124.909 119.070 0.107 0.000 2.556 71 H HA 0.345 4.901 4.556 -0.000 0.000 0.240 71 H C -0.848 174.536 175.328 0.092 0.000 1.543 71 H CA -0.200 55.899 56.048 0.084 0.000 1.287 71 H CB 0.629 30.414 29.762 0.039 0.000 1.529 71 H HN 0.423 nan 8.280 nan 0.000 0.553 72 T N 3.052 117.674 114.554 0.114 0.000 2.797 72 T HA 0.038 4.388 4.350 -0.000 0.000 0.279 72 T C 0.067 174.777 174.700 0.015 0.000 0.991 72 T CA -0.517 61.603 62.100 0.033 0.000 0.979 72 T CB 1.047 69.963 68.868 0.080 0.000 0.943 72 T HN 0.682 nan 8.240 nan 0.000 0.444 73 E N 2.586 122.752 120.200 -0.056 0.000 2.328 73 E HA -0.209 4.141 4.350 -0.000 0.000 0.233 73 E C -0.016 176.551 176.600 -0.054 0.000 1.219 73 E CA 0.568 56.943 56.400 -0.042 0.000 0.717 73 E CB -1.861 27.846 29.700 0.011 0.000 1.210 73 E HN 0.766 nan 8.360 nan 0.000 0.381 74 N N -0.826 117.759 118.700 -0.191 0.000 2.714 74 N HA -0.223 4.517 4.740 -0.000 0.000 0.253 74 N C -0.706 174.841 175.510 0.062 0.000 1.024 74 N CA 1.507 54.471 53.050 -0.144 0.000 0.726 74 N CB -0.174 38.287 38.487 -0.044 0.000 0.908 74 N HN 0.257 nan 8.380 nan 0.000 0.542 75 K N -0.068 120.397 120.400 0.108 0.000 2.433 75 K HA 0.601 4.921 4.320 -0.000 0.000 0.252 75 K C -0.296 176.336 176.600 0.054 0.000 1.015 75 K CA -0.640 55.669 56.287 0.037 0.000 0.860 75 K CB 1.837 34.311 32.500 -0.043 0.000 1.359 75 K HN 0.064 nan 8.250 nan 0.000 0.452 76 L N 2.444 123.512 121.223 -0.259 0.000 2.372 76 L HA 0.410 4.750 4.340 -0.000 0.000 0.273 76 L C -1.452 175.138 176.870 -0.465 0.000 0.989 76 L CA -0.762 53.943 54.840 -0.226 0.000 0.841 76 L CB 0.853 42.830 42.059 -0.137 0.000 1.225 76 L HN 0.517 nan 8.230 nan 0.000 0.414 77 Y N 4.163 124.464 120.300 0.003 0.000 2.352 77 Y HA 0.545 5.095 4.550 -0.000 0.000 0.339 77 Y C -0.124 175.723 175.900 -0.088 0.000 0.992 77 Y CA -0.734 57.340 58.100 -0.043 0.000 1.100 77 Y CB 1.682 40.102 38.460 -0.066 0.000 1.192 77 Y HN 0.318 nan 8.280 nan 0.000 0.458 78 L N 4.325 125.549 121.223 0.002 0.000 2.305 78 L HA 0.605 4.945 4.340 -0.000 0.000 0.284 78 L C -0.922 175.757 176.870 -0.318 0.000 1.013 78 L CA -1.105 53.603 54.840 -0.220 0.000 0.819 78 L CB 1.411 43.281 42.059 -0.315 0.000 1.227 78 L HN 0.335 nan 8.230 nan 0.000 0.417 79 V N 3.569 123.268 119.914 -0.360 0.000 2.348 79 V HA 0.403 4.523 4.120 -0.000 0.000 0.270 79 V C -0.192 175.752 176.094 -0.251 0.000 1.037 79 V CA -0.195 61.960 62.300 -0.242 0.000 0.872 79 V CB 0.476 32.200 31.823 -0.164 0.000 1.002 79 V HN 0.397 nan 8.190 nan 0.000 0.464 80 F N 1.669 121.636 119.950 0.028 0.000 2.541 80 F HA 0.468 4.995 4.527 -0.000 0.000 0.331 80 F C 0.767 176.608 175.800 0.068 0.000 1.057 80 F CA -1.015 57.014 58.000 0.048 0.000 0.975 80 F CB 1.095 40.124 39.000 0.048 0.000 1.246 80 F HN 0.571 nan 8.300 nan 0.000 0.484 81 E N 1.262 121.638 120.200 0.292 0.000 2.467 81 E HA -0.064 4.286 4.350 -0.000 0.000 0.264 81 E C -1.488 175.227 176.600 0.191 0.000 1.020 81 E CA -0.161 56.355 56.400 0.193 0.000 0.945 81 E CB 0.509 30.281 29.700 0.120 0.000 0.942 81 E HN 0.471 nan 8.360 nan 0.000 0.449 82 F N 4.438 124.393 119.950 0.009 0.000 2.415 82 F HA 0.423 4.950 4.527 -0.000 0.000 0.348 82 F C -1.311 174.421 175.800 -0.113 0.000 1.119 82 F CA -0.782 57.184 58.000 -0.058 0.000 1.069 82 F CB 0.721 39.669 39.000 -0.086 0.000 1.124 82 F HN 0.398 nan 8.300 nan 0.000 0.472 83 L N 5.967 126.663 121.223 -0.879 0.000 2.342 83 L HA 0.351 4.691 4.340 -0.000 0.000 0.271 83 L C 0.533 176.784 176.870 -1.031 0.000 1.008 83 L CA -0.378 54.042 54.840 -0.701 0.000 0.818 83 L CB 1.846 43.680 42.059 -0.374 0.000 1.296 83 L HN 0.671 nan 8.230 nan 0.000 0.427 84 H N -0.304 118.472 119.070 -0.491 0.000 2.470 84 H HA 0.138 4.694 4.556 -0.000 0.000 0.289 84 H C 0.047 175.256 175.328 -0.199 0.000 1.033 84 H CA 0.774 56.639 56.048 -0.304 0.000 1.331 84 H CB 0.487 30.207 29.762 -0.069 0.000 1.414 84 H HN 0.484 nan 8.280 nan 0.000 0.545 85 Q N 0.592 120.334 119.800 -0.097 0.000 2.418 85 Q HA 0.198 4.538 4.340 -0.000 0.000 0.282 85 Q C -1.640 174.293 176.000 -0.112 0.000 1.044 85 Q CA -1.052 54.713 55.803 -0.063 0.000 0.813 85 Q CB 2.031 30.762 28.738 -0.011 0.000 1.428 85 Q HN 0.288 nan 8.270 nan 0.000 0.402 86 D N 0.934 121.291 120.400 -0.073 0.000 2.326 86 D HA 0.169 4.809 4.640 -0.000 0.000 0.251 86 D C 0.521 176.805 176.300 -0.027 0.000 1.023 86 D CA -0.713 53.236 54.000 -0.084 0.000 0.966 86 D CB 0.894 41.645 40.800 -0.082 0.000 1.156 86 D HN 0.442 nan 8.370 nan 0.000 0.494 87 L N 0.366 121.559 121.223 -0.050 0.000 2.141 87 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 87 L C 1.895 178.828 176.870 0.104 0.000 1.094 87 L CA 1.711 56.569 54.840 0.030 0.000 0.763 87 L CB -0.741 41.295 42.059 -0.038 0.000 0.908 87 L HN 0.603 nan 8.230 nan 0.000 0.437 88 K N -0.464 119.959 120.400 0.038 0.000 2.057 88 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 88 K C 2.156 178.794 176.600 0.062 0.000 1.050 88 K CA 1.272 57.586 56.287 0.044 0.000 0.935 88 K CB 0.016 32.518 32.500 0.003 0.000 0.715 88 K HN 0.296 nan 8.250 nan 0.000 0.439 89 K N -0.321 120.115 120.400 0.061 0.000 2.103 89 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 89 K C 1.950 178.611 176.600 0.103 0.000 1.048 89 K CA 1.599 57.927 56.287 0.069 0.000 0.930 89 K CB -0.188 32.350 32.500 0.065 0.000 0.716 89 K HN 0.157 nan 8.250 nan 0.000 0.444 90 F N 0.939 120.884 119.950 -0.008 0.000 2.259 90 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 90 F C 2.033 177.843 175.800 0.016 0.000 1.088 90 F CA 0.943 58.936 58.000 -0.012 0.000 1.358 90 F CB 0.079 39.074 39.000 -0.009 0.000 1.040 90 F HN -0.076 nan 8.300 nan 0.000 0.505 91 M N 0.017 119.611 119.600 -0.010 0.000 2.175 91 M HA -0.193 4.287 4.480 -0.000 0.000 0.264 91 M C 1.380 177.632 176.300 -0.079 0.000 1.063 91 M CA 1.543 56.807 55.300 -0.060 0.000 1.119 91 M CB -0.439 32.196 32.600 0.059 0.000 1.377 91 M HN 0.044 nan 8.290 nan 0.000 0.415 92 D N 0.510 120.887 120.400 -0.039 0.000 2.149 92 D HA -0.024 4.616 4.640 -0.000 0.000 0.201 92 D C 1.975 178.246 176.300 -0.047 0.000 0.972 92 D CA 1.334 55.319 54.000 -0.025 0.000 0.835 92 D CB -0.170 40.633 40.800 0.006 0.000 0.966 92 D HN 0.290 nan 8.370 nan 0.000 0.476 93 A N 0.076 122.849 122.820 -0.079 0.000 1.969 93 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 93 A C 2.005 179.537 177.584 -0.085 0.000 1.169 93 A CA 1.134 53.129 52.037 -0.070 0.000 0.635 93 A CB -0.148 18.812 19.000 -0.068 0.000 0.810 93 A HN 0.098 nan 8.150 nan 0.000 0.445 94 S N -0.592 114.980 115.700 -0.213 0.000 2.573 94 S HA 0.463 4.933 4.470 -0.000 0.000 0.244 94 S C 1.491 176.040 174.600 -0.086 0.000 0.984 94 S CA 0.258 58.368 58.200 -0.150 0.000 1.001 94 S CB 0.114 63.107 63.200 -0.344 0.000 0.788 94 S HN 0.686 nan 8.310 nan 0.000 0.456 95 A N 1.175 123.959 122.820 -0.060 0.000 1.930 95 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 95 A C 1.792 179.358 177.584 -0.029 0.000 1.175 95 A CA 1.042 53.056 52.037 -0.038 0.000 0.627 95 A CB -0.214 18.771 19.000 -0.025 0.000 0.815 95 A HN 0.464 nan 8.150 nan 0.000 0.443 96 L N -0.055 121.151 121.223 -0.028 0.000 2.249 96 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 96 L C 2.733 179.585 176.870 -0.029 0.000 1.090 96 L CA 2.352 57.176 54.840 -0.026 0.000 0.802 96 L CB -1.511 40.533 42.059 -0.025 0.000 0.947 96 L HN 0.659 nan 8.230 nan 0.000 0.453 97 T N -3.217 111.316 114.554 -0.034 0.000 3.035 97 T HA 0.323 4.673 4.350 -0.000 0.000 0.259 97 T C 1.071 175.758 174.700 -0.020 0.000 1.078 97 T CA 0.452 62.532 62.100 -0.034 0.000 1.132 97 T CB 0.117 68.952 68.868 -0.056 0.000 0.900 97 T HN 0.380 nan 8.240 nan 0.000 0.480 98 G N 1.322 110.111 108.800 -0.020 0.000 2.755 98 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 98 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 98 G C -0.513 174.393 174.900 0.010 0.000 1.427 98 G CA -0.565 44.530 45.100 -0.008 0.000 0.873 98 G HN 0.661 nan 8.290 nan 0.000 0.580 99 I N 3.259 123.844 120.570 0.025 0.000 2.598 99 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 99 I C -1.153 175.015 176.117 0.085 0.000 1.140 99 I CA -1.281 60.066 61.300 0.079 0.000 1.420 99 I CB 0.716 38.807 38.000 0.151 0.000 1.387 99 I HN 0.318 nan 8.210 nan 0.000 0.553 100 P HA -0.050 nan 4.420 nan 0.000 0.268 100 P C 0.563 177.897 177.300 0.058 0.000 1.205 100 P CA -0.305 62.829 63.100 0.057 0.000 0.771 100 P CB 0.932 32.661 31.700 0.048 0.000 0.858 101 L N 5.394 126.653 121.223 0.060 0.000 2.079 101 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 101 L C -0.950 175.943 176.870 0.037 0.000 1.081 101 L CA 2.368 57.258 54.840 0.084 0.000 0.752 101 L CB -2.091 40.024 42.059 0.093 0.000 0.896 101 L HN 0.317 nan 8.230 nan 0.000 0.433 102 P HA -0.167 nan 4.420 nan 0.000 0.218 102 P C 2.154 179.412 177.300 -0.070 0.000 1.149 102 P CA 1.249 64.319 63.100 -0.050 0.000 0.817 102 P CB 0.005 31.676 31.700 -0.049 0.000 0.785 103 L N -1.119 120.056 121.223 -0.080 0.000 2.044 103 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 103 L C 2.255 178.993 176.870 -0.221 0.000 1.075 103 L CA 1.527 56.233 54.840 -0.223 0.000 0.747 103 L CB -0.652 41.295 42.059 -0.187 0.000 0.903 103 L HN -0.067 nan 8.230 nan 0.000 0.435 104 I N 0.124 120.691 120.570 -0.005 0.000 2.194 104 I HA -0.397 3.773 4.170 -0.000 0.000 0.246 104 I C 2.622 178.846 176.117 0.178 0.000 1.093 104 I CA 1.538 62.929 61.300 0.152 0.000 1.355 104 I CB -0.282 37.872 38.000 0.258 0.000 1.046 104 I HN 0.279 nan 8.210 nan 0.000 0.413 105 K N 0.407 120.884 120.400 0.127 0.000 2.057 105 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 105 K C 2.353 179.076 176.600 0.205 0.000 1.049 105 K CA 1.823 58.190 56.287 0.134 0.000 0.931 105 K CB -0.120 32.305 32.500 -0.126 0.000 0.714 105 K HN 0.178 nan 8.250 nan 0.000 0.440 106 S N -0.631 115.118 115.700 0.083 0.000 2.368 106 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 106 S C 1.896 176.646 174.600 0.250 0.000 1.029 106 S CA 0.677 58.946 58.200 0.115 0.000 0.988 106 S CB -0.380 62.819 63.200 -0.001 0.000 0.838 106 S HN 0.389 nan 8.310 nan 0.000 0.462 107 Y N 1.109 121.464 120.300 0.091 0.000 2.181 107 Y HA 0.023 4.573 4.550 -0.000 0.000 0.288 107 Y C 2.283 178.211 175.900 0.046 0.000 1.146 107 Y CA 0.416 58.549 58.100 0.055 0.000 1.164 107 Y CB -1.151 37.341 38.460 0.052 0.000 0.982 107 Y HN 0.297 nan 8.280 nan 0.000 0.515 108 L N -0.963 120.409 121.223 0.247 0.000 2.056 108 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 108 L C 2.322 179.217 176.870 0.042 0.000 1.078 108 L CA 1.380 56.297 54.840 0.129 0.000 0.749 108 L CB -1.189 40.932 42.059 0.105 0.000 0.901 108 L HN 0.156 nan 8.230 nan 0.000 0.433 109 F N -0.007 119.849 119.950 -0.157 0.000 2.043 109 F HA -0.376 4.151 4.527 -0.000 0.000 0.297 109 F C 2.561 178.218 175.800 -0.238 0.000 1.121 109 F CA 2.081 59.808 58.000 -0.456 0.000 1.199 109 F CB -0.114 38.684 39.000 -0.337 0.000 0.968 109 F HN 0.194 nan 8.300 nan 0.000 0.478 110 Q N -0.239 119.534 119.800 -0.045 0.000 2.030 110 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 110 Q C 2.128 178.040 176.000 -0.147 0.000 0.986 110 Q CA 1.669 57.414 55.803 -0.097 0.000 0.843 110 Q CB -0.480 28.282 28.738 0.040 0.000 0.904 110 Q HN 0.341 nan 8.270 nan 0.000 0.420 111 L N 0.517 121.680 121.223 -0.100 0.000 2.013 111 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 111 L C 2.195 178.972 176.870 -0.155 0.000 1.073 111 L CA 1.663 56.439 54.840 -0.106 0.000 0.753 111 L CB -0.961 41.059 42.059 -0.064 0.000 0.890 111 L HN 0.264 nan 8.230 nan 0.000 0.432 112 L N -1.481 119.622 121.223 -0.201 0.000 2.201 112 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 112 L C 2.586 179.285 176.870 -0.284 0.000 1.105 112 L CA 0.817 55.523 54.840 -0.224 0.000 0.775 112 L CB -0.368 41.542 42.059 -0.248 0.000 0.913 112 L HN 0.401 nan 8.230 nan 0.000 0.440 113 Q N -0.489 119.093 119.800 -0.363 0.000 2.084 113 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 113 Q C 2.290 178.036 176.000 -0.424 0.000 0.978 113 Q CA 1.526 57.132 55.803 -0.327 0.000 0.844 113 Q CB -0.318 28.260 28.738 -0.268 0.000 0.898 113 Q HN 0.619 nan 8.270 nan 0.000 0.426 114 G N 0.605 109.148 108.800 -0.428 0.000 2.394 114 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.214 114 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.214 114 G C 1.335 176.037 174.900 -0.331 0.000 1.176 114 G CA 0.281 45.075 45.100 -0.510 0.000 0.786 114 G HN 0.110 nan 8.290 nan 0.000 0.533 115 L N 1.652 122.727 121.223 -0.247 0.000 1.989 115 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 115 L C 3.302 179.889 176.870 -0.471 0.000 1.071 115 L CA 1.777 56.395 54.840 -0.369 0.000 0.749 115 L CB -1.202 40.679 42.059 -0.297 0.000 0.890 115 L HN 0.301 nan 8.230 nan 0.000 0.431 116 A N -1.572 121.088 122.820 -0.267 0.000 2.024 116 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 116 A C 2.280 179.806 177.584 -0.097 0.000 1.164 116 A CA 1.851 53.806 52.037 -0.136 0.000 0.643 116 A CB -0.910 18.033 19.000 -0.095 0.000 0.806 116 A HN 0.449 nan 8.150 nan 0.000 0.451 117 F N 0.067 119.863 119.950 -0.256 0.000 2.118 117 F HA -0.164 4.363 4.527 -0.000 0.000 0.293 117 F C 2.461 178.242 175.800 -0.032 0.000 1.102 117 F CA 1.802 59.717 58.000 -0.141 0.000 1.247 117 F CB -0.569 38.271 39.000 -0.266 0.000 1.017 117 F HN 0.267 nan 8.300 nan 0.000 0.475 118 C N 0.533 119.615 119.300 -0.364 0.000 2.413 118 C HA -0.205 4.255 4.460 -0.000 0.000 0.276 118 C C 2.621 177.605 174.990 -0.010 0.000 1.248 118 C CA 1.182 59.999 59.018 -0.335 0.000 1.742 118 C CB -1.770 25.600 27.740 -0.617 0.000 2.017 118 C HN 0.538 nan 8.230 nan 0.000 0.481 119 H N 1.198 120.232 119.070 -0.059 0.000 2.456 119 H HA -0.070 4.486 4.556 -0.000 0.000 0.296 119 H C 2.485 177.764 175.328 -0.082 0.000 1.079 119 H CA 1.822 57.868 56.048 -0.003 0.000 1.322 119 H CB -0.494 29.289 29.762 0.035 0.000 1.388 119 H HN 0.652 nan 8.280 nan 0.000 0.538 120 S N -0.636 115.023 115.700 -0.069 0.000 2.470 120 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 120 S C 1.308 175.665 174.600 -0.405 0.000 1.006 120 S CA 0.431 58.500 58.200 -0.218 0.000 0.934 120 S CB -0.166 62.871 63.200 -0.271 0.000 0.778 120 S HN 0.476 nan 8.310 nan 0.000 0.517 121 H N 1.201 120.136 119.070 -0.225 0.000 2.539 121 H HA 0.441 4.997 4.556 -0.000 0.000 0.269 121 H C 0.298 175.577 175.328 -0.082 0.000 0.980 121 H CA -0.022 55.918 56.048 -0.179 0.000 1.152 121 H CB 0.083 29.680 29.762 -0.275 0.000 1.407 121 H HN 0.295 nan 8.280 nan 0.000 0.564 122 R N -0.572 119.936 120.500 0.013 0.000 3.651 122 R HA -0.122 4.218 4.340 -0.000 0.000 0.292 122 R C -1.058 175.304 176.300 0.102 0.000 1.161 122 R CA 0.344 56.472 56.100 0.046 0.000 0.787 122 R CB -2.297 28.012 30.300 0.017 0.000 1.249 122 R HN 0.043 nan 8.270 nan 0.000 0.476 123 V N 2.568 122.579 119.914 0.163 0.000 2.383 123 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 123 V C 0.758 177.153 176.094 0.501 0.000 1.036 123 V CA -0.544 61.913 62.300 0.260 0.000 0.889 123 V CB 1.202 33.153 31.823 0.213 0.000 0.985 123 V HN 0.159 nan 8.190 nan 0.000 0.459 124 L N 2.691 124.138 121.223 0.374 0.000 2.379 124 L HA 0.564 4.903 4.340 -0.000 0.000 0.269 124 L C 1.170 178.087 176.870 0.079 0.000 1.084 124 L CA -0.648 54.404 54.840 0.352 0.000 0.802 124 L CB 0.498 42.662 42.059 0.176 0.000 1.175 124 L HN 0.575 nan 8.230 nan 0.000 0.448 125 H N 1.916 120.695 119.070 -0.484 0.000 2.266 125 H HA -0.086 4.470 4.556 -0.000 0.000 0.309 125 H C 1.358 176.540 175.328 -0.242 0.000 1.054 125 H CA 1.896 57.478 56.048 -0.776 0.000 1.328 125 H CB 0.289 29.452 29.762 -0.999 0.000 1.407 125 H HN 0.795 nan 8.280 nan 0.000 0.508 126 R N -0.033 120.535 120.500 0.114 0.000 3.919 126 R HA -0.178 4.162 4.340 -0.000 0.000 0.412 126 R C -1.193 175.173 176.300 0.109 0.000 1.102 126 R CA 1.604 57.754 56.100 0.084 0.000 1.082 126 R CB -2.544 27.790 30.300 0.056 0.000 1.671 126 R HN 0.500 nan 8.270 nan 0.000 0.540 127 D N -0.139 120.427 120.400 0.276 0.000 3.118 127 D HA 0.269 4.909 4.640 -0.000 0.000 0.352 127 D C -0.380 175.899 176.300 -0.034 0.000 1.498 127 D CA -0.384 53.711 54.000 0.158 0.000 0.759 127 D CB 0.240 41.137 40.800 0.161 0.000 1.251 127 D HN 0.306 nan 8.370 nan 0.000 0.504 128 L N 1.567 122.615 121.223 -0.291 0.000 2.483 128 L HA 0.264 4.604 4.340 -0.000 0.000 0.276 128 L C 0.458 177.097 176.870 -0.386 0.000 1.213 128 L CA 0.686 55.220 54.840 -0.510 0.000 0.843 128 L CB 0.440 42.260 42.059 -0.399 0.000 1.107 128 L HN 0.218 nan 8.230 nan 0.000 0.487 129 K N 1.414 121.526 120.400 -0.480 0.000 2.685 129 K HA 0.296 4.616 4.320 -0.000 0.000 0.290 129 K C -2.786 173.546 176.600 -0.447 0.000 1.018 129 K CA -1.362 54.495 56.287 -0.717 0.000 0.860 129 K CB 0.822 32.993 32.500 -0.549 0.000 1.498 129 K HN -0.044 nan 8.250 nan 0.000 0.390 130 P HA -0.176 nan 4.420 nan 0.000 0.219 130 P C 0.731 177.944 177.300 -0.145 0.000 1.146 130 P CA 1.383 64.373 63.100 -0.184 0.000 0.808 130 P CB 0.165 31.821 31.700 -0.074 0.000 0.779 131 Q N -0.414 119.293 119.800 -0.156 0.000 2.230 131 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 131 Q C 0.929 176.855 176.000 -0.123 0.000 0.963 131 Q CA 1.276 57.007 55.803 -0.120 0.000 0.866 131 Q CB -0.781 27.888 28.738 -0.116 0.000 0.931 131 Q HN 0.433 nan 8.270 nan 0.000 0.452 132 N N -0.589 118.026 118.700 -0.141 0.000 2.380 132 N HA 0.141 4.881 4.740 -0.000 0.000 0.255 132 N C -1.105 174.327 175.510 -0.130 0.000 1.158 132 N CA -0.065 52.917 53.050 -0.114 0.000 0.878 132 N CB 0.364 38.823 38.487 -0.046 0.000 1.138 132 N HN -0.030 nan 8.380 nan 0.000 0.509 133 L N 1.009 122.140 121.223 -0.153 0.000 2.298 133 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 133 L C -0.681 176.079 176.870 -0.183 0.000 1.013 133 L CA -0.661 54.078 54.840 -0.167 0.000 0.824 133 L CB 1.242 43.195 42.059 -0.178 0.000 1.221 133 L HN 0.193 nan 8.230 nan 0.000 0.418 134 L N 5.244 126.349 121.223 -0.197 0.000 2.365 134 L HA 0.709 5.049 4.340 -0.000 0.000 0.273 134 L C -0.248 176.473 176.870 -0.247 0.000 1.000 134 L CA -0.784 53.929 54.840 -0.211 0.000 0.819 134 L CB 2.014 43.948 42.059 -0.208 0.000 1.284 134 L HN 0.496 nan 8.230 nan 0.000 0.418 135 I N -0.281 120.137 120.570 -0.254 0.000 2.740 135 I HA 0.676 4.846 4.170 -0.000 0.000 0.303 135 I C -0.866 175.148 176.117 -0.172 0.000 1.044 135 I CA -0.619 60.518 61.300 -0.273 0.000 1.064 135 I CB 2.083 39.853 38.000 -0.383 0.000 1.249 135 I HN 0.656 nan 8.210 nan 0.000 0.433 136 N N 1.143 119.774 118.700 -0.117 0.000 2.619 136 N HA 0.381 5.121 4.740 -0.000 0.000 0.294 136 N C 0.532 176.019 175.510 -0.039 0.000 1.279 136 N CA -0.232 52.789 53.050 -0.048 0.000 0.867 136 N CB 0.691 39.170 38.487 -0.014 0.000 1.329 136 N HN 0.722 nan 8.380 nan 0.000 0.557 137 T N -3.514 111.031 114.554 -0.014 0.000 3.035 137 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 137 T C 1.026 175.722 174.700 -0.008 0.000 1.109 137 T CA 0.975 63.062 62.100 -0.022 0.000 1.119 137 T CB -0.217 68.634 68.868 -0.027 0.000 0.900 137 T HN 0.509 nan 8.240 nan 0.000 0.503 138 E N 1.403 121.604 120.200 0.002 0.000 2.152 138 E HA 0.249 4.599 4.350 -0.000 0.000 0.192 138 E C 1.688 178.298 176.600 0.016 0.000 0.983 138 E CA 1.058 57.463 56.400 0.009 0.000 0.818 138 E CB -0.433 29.273 29.700 0.011 0.000 0.758 138 E HN 0.677 nan 8.360 nan 0.000 0.467 139 G N -1.441 107.376 108.800 0.028 0.000 2.164 139 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.154 139 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.154 139 G C 0.141 175.126 174.900 0.142 0.000 1.014 139 G CA -0.097 45.044 45.100 0.068 0.000 0.683 139 G HN 0.473 nan 8.290 nan 0.000 0.500 140 A N -0.264 122.603 122.820 0.078 0.000 2.282 140 A HA 0.921 5.241 4.320 -0.000 0.000 0.319 140 A C -0.237 177.308 177.584 -0.065 0.000 1.121 140 A CA -0.293 51.768 52.037 0.040 0.000 0.836 140 A CB 1.322 20.320 19.000 -0.003 0.000 1.146 140 A HN 1.386 nan 8.150 nan 0.000 0.494 141 I N 0.168 120.656 120.570 -0.138 0.000 2.686 141 I HA 0.516 4.686 4.170 -0.000 0.000 0.295 141 I C -0.922 175.087 176.117 -0.179 0.000 1.114 141 I CA -0.521 60.594 61.300 -0.309 0.000 1.038 141 I CB 1.879 39.490 38.000 -0.648 0.000 1.238 141 I HN 0.703 nan 8.210 nan 0.000 0.420 142 K N 6.591 126.890 120.400 -0.169 0.000 2.395 142 K HA 0.593 4.913 4.320 -0.000 0.000 0.247 142 K C -1.607 174.945 176.600 -0.079 0.000 0.973 142 K CA -0.898 55.330 56.287 -0.097 0.000 0.828 142 K CB 2.568 35.020 32.500 -0.081 0.000 1.272 142 K HN 0.447 nan 8.250 nan 0.000 0.439 143 L N 1.774 122.996 121.223 -0.001 0.000 2.272 143 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 143 L C -0.395 176.558 176.870 0.139 0.000 1.032 143 L CA -0.389 54.504 54.840 0.088 0.000 0.810 143 L CB 1.569 43.780 42.059 0.253 0.000 1.205 143 L HN 0.698 nan 8.230 nan 0.000 0.422 144 A N 1.835 124.709 122.820 0.088 0.000 2.340 144 A HA 0.648 4.968 4.320 -0.000 0.000 0.331 144 A C -0.156 177.517 177.584 0.149 0.000 1.140 144 A CA -0.364 51.681 52.037 0.014 0.000 0.801 144 A CB 0.853 19.772 19.000 -0.135 0.000 1.234 144 A HN 0.798 nan 8.150 nan 0.000 0.469 145 D N -0.920 119.508 120.400 0.047 0.000 3.017 145 D HA -0.159 4.481 4.640 -0.000 0.000 0.220 145 D C -0.551 175.615 176.300 -0.223 0.000 1.141 145 D CA 1.199 55.226 54.000 0.044 0.000 0.848 145 D CB -1.881 38.977 40.800 0.098 0.000 1.102 145 D HN 0.494 nan 8.370 nan 0.000 0.427 146 F N 0.411 120.263 119.950 -0.165 0.000 2.504 146 F HA 0.383 4.910 4.527 -0.000 0.000 0.369 146 F C 1.896 177.625 175.800 -0.118 0.000 1.082 146 F CA 1.842 59.719 58.000 -0.204 0.000 1.216 146 F CB 0.817 39.843 39.000 0.044 0.000 1.108 146 F HN 0.185 nan 8.300 nan 0.000 0.554 147 G N 3.696 112.519 108.800 0.038 0.000 2.241 147 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 147 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 147 G C 0.788 175.632 174.900 -0.094 0.000 0.998 147 G CA 0.361 45.496 45.100 0.059 0.000 0.621 147 G HN 0.594 nan 8.290 nan 0.000 0.519 148 L N 1.206 122.370 121.223 -0.098 0.000 2.072 148 L HA 0.431 4.771 4.340 -0.000 0.000 0.205 148 L C 3.224 179.993 176.870 -0.167 0.000 1.079 148 L CA 2.728 57.458 54.840 -0.183 0.000 0.752 148 L CB -0.814 41.357 42.059 0.187 0.000 0.906 148 L HN 0.496 nan 8.230 nan 0.000 0.436 149 A N -0.563 122.279 122.820 0.036 0.000 1.940 149 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 149 A C 2.499 180.108 177.584 0.041 0.000 1.176 149 A CA 1.839 53.964 52.037 0.146 0.000 0.631 149 A CB -0.595 18.478 19.000 0.121 0.000 0.814 149 A HN 0.375 nan 8.150 nan 0.000 0.446 150 R N -0.388 120.091 120.500 -0.035 0.000 2.081 150 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 150 R C 2.232 178.436 176.300 -0.161 0.000 1.131 150 R CA 1.486 57.557 56.100 -0.049 0.000 0.960 150 R CB -0.381 29.898 30.300 -0.034 0.000 0.856 150 R HN 0.437 nan 8.270 nan 0.000 0.436 151 A N 0.531 123.119 122.820 -0.386 0.000 1.968 151 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 151 A C 0.461 177.654 177.584 -0.651 0.000 1.169 151 A CA 0.949 52.595 52.037 -0.652 0.000 0.638 151 A CB -0.098 18.253 19.000 -1.082 0.000 0.812 151 A HN 0.471 nan 8.150 nan 0.000 0.446 152 F N -4.862 115.000 119.950 -0.148 0.000 3.055 152 F HA 0.529 5.056 4.527 -0.000 0.000 0.358 152 F C 0.643 176.443 175.800 0.000 0.000 1.262 152 F CA -0.575 57.350 58.000 -0.125 0.000 1.172 152 F CB 0.353 39.209 39.000 -0.239 0.000 1.503 152 F HN 0.564 nan 8.300 nan 0.000 0.621 153 G N 1.436 110.400 108.800 0.273 0.000 4.933 153 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.285 153 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.285 153 G C 0.210 175.255 174.900 0.241 0.000 1.596 153 G CA 0.387 45.653 45.100 0.275 0.000 1.081 153 G HN 2.108 nan 8.290 nan 0.000 0.710 154 V N 3.081 123.183 119.914 0.313 0.000 5.849 154 V HA -0.058 4.062 4.120 -0.000 0.000 0.215 154 V C -0.561 175.592 176.094 0.098 0.000 0.710 154 V CA 1.334 63.739 62.300 0.176 0.000 0.745 154 V CB -0.823 31.074 31.823 0.123 0.000 0.802 154 V HN 1.169 nan 8.190 nan 0.000 0.412 155 P HA 0.389 nan 4.420 nan 0.000 0.297 155 P C 0.749 178.055 177.300 0.009 0.000 1.307 155 P CA 0.430 63.557 63.100 0.044 0.000 0.773 155 P CB 1.845 33.571 31.700 0.043 0.000 1.265 156 V N -0.724 119.196 119.914 0.010 0.000 2.500 156 V HA 0.134 4.254 4.120 -0.000 0.000 0.243 156 V C 0.723 176.808 176.094 -0.015 0.000 1.039 156 V CA 0.936 63.235 62.300 -0.001 0.000 1.053 156 V CB -0.295 31.533 31.823 0.007 0.000 0.695 156 V HN 0.368 nan 8.190 nan 0.000 0.463 157 R N 1.343 121.839 120.500 -0.007 0.000 2.599 157 R HA 0.431 4.771 4.340 -0.000 0.000 0.295 157 R C 0.082 176.356 176.300 -0.043 0.000 0.963 157 R CA 0.222 56.310 56.100 -0.019 0.000 0.883 157 R CB 1.557 31.870 30.300 0.022 0.000 1.171 157 R HN 0.506 nan 8.270 nan 0.000 0.450 158 T N -0.933 113.567 114.554 -0.090 0.000 2.652 158 T HA -0.060 4.290 4.350 -0.000 0.000 0.319 158 T C 1.524 176.150 174.700 -0.124 0.000 1.029 158 T CA 0.010 62.050 62.100 -0.099 0.000 0.990 158 T CB 0.132 68.922 68.868 -0.129 0.000 1.098 158 T HN 0.674 nan 8.240 nan 0.000 0.520 159 Y N -0.416 119.753 120.300 -0.218 0.000 2.403 159 Y HA 0.074 4.624 4.550 -0.000 0.000 0.291 159 Y C 2.017 177.664 175.900 -0.422 0.000 1.143 159 Y CA 0.966 58.916 58.100 -0.249 0.000 1.257 159 Y CB -1.398 36.962 38.460 -0.166 0.000 0.984 159 Y HN 0.702 nan 8.280 nan 0.000 0.550 160 T N -2.657 111.319 114.554 -0.963 0.000 3.251 160 T HA 0.171 4.521 4.350 -0.000 0.000 0.259 160 T C 0.019 174.369 174.700 -0.583 0.000 0.998 160 T CA 0.067 61.655 62.100 -0.854 0.000 0.905 160 T CB -1.056 67.342 68.868 -0.784 0.000 1.067 160 T HN 0.671 nan 8.240 nan 0.000 0.569 161 H N -0.322 118.649 119.070 -0.164 0.000 3.010 161 H HA -0.141 4.415 4.556 -0.000 0.000 0.272 161 H C -0.382 174.884 175.328 -0.104 0.000 1.151 161 H CA 1.076 57.063 56.048 -0.102 0.000 1.159 161 H CB -2.345 27.372 29.762 -0.076 0.000 1.295 161 H HN 0.670 nan 8.280 nan 0.000 0.344 162 E N 1.207 121.345 120.200 -0.103 0.000 2.376 162 E HA 0.310 4.660 4.350 -0.000 0.000 0.266 162 E C 0.409 176.964 176.600 -0.075 0.000 1.009 162 E CA -0.295 56.049 56.400 -0.093 0.000 0.902 162 E CB 1.250 30.866 29.700 -0.139 0.000 0.972 162 E HN 0.044 nan 8.360 nan 0.000 0.439 163 V N 4.374 124.252 119.914 -0.059 0.000 2.450 163 V HA -0.054 4.066 4.120 -0.000 0.000 0.281 163 V C 0.291 176.330 176.094 -0.092 0.000 1.019 163 V CA -0.149 62.116 62.300 -0.058 0.000 1.062 163 V CB 0.495 32.292 31.823 -0.043 0.000 0.979 163 V HN 0.442 nan 8.190 nan 0.000 0.477 164 V N 5.153 125.017 119.914 -0.084 0.000 2.529 164 V HA 0.018 4.138 4.120 -0.000 0.000 0.292 164 V C 1.052 177.083 176.094 -0.105 0.000 1.028 164 V CA 0.344 62.585 62.300 -0.098 0.000 1.074 164 V CB 1.115 32.893 31.823 -0.074 0.000 0.958 164 V HN 1.028 nan 8.190 nan 0.000 0.481 165 T N 5.436 119.890 114.554 -0.167 0.000 2.946 165 T HA 0.077 4.427 4.350 -0.000 0.000 0.311 165 T C 0.660 175.320 174.700 -0.067 0.000 1.063 165 T CA -0.201 61.745 62.100 -0.257 0.000 1.139 165 T CB 0.142 68.728 68.868 -0.469 0.000 0.994 165 T HN 0.430 nan 8.240 nan 0.000 0.547 166 L N 4.638 125.870 121.223 0.015 0.000 2.640 166 L HA 0.316 4.656 4.340 -0.000 0.000 0.230 166 L C 1.363 178.371 176.870 0.231 0.000 1.123 166 L CA 0.165 55.079 54.840 0.123 0.000 0.900 166 L CB -0.664 41.461 42.059 0.110 0.000 1.146 166 L HN 0.750 nan 8.230 nan 0.000 0.484 167 W N -0.782 120.445 121.300 -0.121 0.000 2.392 167 W HA -0.148 4.512 4.660 -0.000 0.000 0.279 167 W C 1.563 177.805 176.519 -0.461 0.000 1.225 167 W CA 0.651 57.775 57.345 -0.368 0.000 1.233 167 W CB -0.936 28.108 29.460 -0.693 0.000 1.122 167 W HN 0.238 nan 8.180 nan 0.000 0.561 168 Y N -1.230 119.299 120.300 0.382 0.000 2.481 168 Y HA 0.293 4.843 4.550 -0.000 0.000 0.247 168 Y C 1.215 177.344 175.900 0.381 0.000 1.151 168 Y CA -0.901 57.409 58.100 0.349 0.000 1.238 168 Y CB -0.450 38.136 38.460 0.210 0.000 1.179 168 Y HN -0.361 nan 8.280 nan 0.000 0.524 169 R N 1.738 122.435 120.500 0.329 0.000 2.491 169 R HA 0.476 4.816 4.340 -0.000 0.000 0.283 169 R C 0.138 176.404 176.300 -0.057 0.000 1.072 169 R CA -0.039 56.144 56.100 0.139 0.000 1.048 169 R CB 0.409 30.731 30.300 0.036 0.000 0.983 169 R HN 0.233 nan 8.270 nan 0.000 0.450 170 A N 5.800 128.454 122.820 -0.276 0.000 2.371 170 A HA 0.283 4.603 4.320 -0.000 0.000 0.257 170 A C -1.680 175.521 177.584 -0.638 0.000 1.089 170 A CA -1.407 50.104 52.037 -0.877 0.000 0.794 170 A CB 0.410 19.149 19.000 -0.436 0.000 1.029 170 A HN 0.701 nan 8.150 nan 0.000 0.488 171 P HA -0.141 nan 4.420 nan 0.000 0.225 171 P C 0.902 178.252 177.300 0.084 0.000 1.156 171 P CA 1.134 64.072 63.100 -0.269 0.000 0.787 171 P CB 0.159 31.780 31.700 -0.131 0.000 0.802 172 E N 0.520 120.814 120.200 0.157 0.000 2.268 172 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 172 E C 1.926 178.622 176.600 0.160 0.000 0.995 172 E CA 0.760 57.350 56.400 0.317 0.000 0.836 172 E CB -0.904 29.027 29.700 0.385 0.000 0.763 172 E HN 0.316 nan 8.360 nan 0.000 0.491 173 I N 0.279 120.863 120.570 0.024 0.000 2.333 173 I HA -0.177 3.993 4.170 -0.000 0.000 0.246 173 I C 2.172 178.286 176.117 -0.005 0.000 1.106 173 I CA 0.307 61.589 61.300 -0.030 0.000 1.411 173 I CB -0.165 37.691 38.000 -0.241 0.000 1.082 173 I HN 0.063 nan 8.210 nan 0.000 0.420 174 L N 0.500 121.703 121.223 -0.033 0.000 2.131 174 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 174 L C 2.076 178.961 176.870 0.024 0.000 1.092 174 L CA 1.765 56.586 54.840 -0.031 0.000 0.759 174 L CB -0.730 41.278 42.059 -0.085 0.000 0.903 174 L HN 0.247 nan 8.230 nan 0.000 0.435 175 L N -1.332 119.940 121.223 0.080 0.000 2.611 175 L HA 0.213 4.553 4.340 -0.000 0.000 0.229 175 L C 1.246 178.175 176.870 0.098 0.000 1.137 175 L CA 0.550 55.464 54.840 0.123 0.000 0.901 175 L CB -0.299 41.849 42.059 0.148 0.000 1.098 175 L HN 0.498 nan 8.230 nan 0.000 0.456 176 G N -0.635 108.217 108.800 0.087 0.000 2.141 176 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.231 176 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.231 176 G C 0.323 175.267 174.900 0.074 0.000 0.984 176 G CA -0.044 45.101 45.100 0.074 0.000 0.660 176 G HN 0.322 nan 8.290 nan 0.000 0.525 177 C N 1.990 121.360 119.300 0.116 0.000 2.634 177 C HA 0.501 4.961 4.460 -0.000 0.000 0.418 177 C C 1.811 176.850 174.990 0.082 0.000 1.373 177 C CA 0.565 59.650 59.018 0.112 0.000 1.756 177 C CB 0.152 28.015 27.740 0.205 0.000 2.589 177 C HN 0.516 nan 8.230 nan 0.000 0.602 178 K N 4.063 124.314 120.400 -0.249 0.000 2.358 178 K HA 0.078 4.398 4.320 -0.000 0.000 0.200 178 K C -0.464 175.429 176.600 -1.179 0.000 1.030 178 K CA 0.466 56.360 56.287 -0.655 0.000 1.097 178 K CB 0.109 32.198 32.500 -0.685 0.000 0.862 178 K HN 0.845 nan 8.250 nan 0.000 0.534 179 Y N 1.620 121.735 120.300 -0.309 0.000 2.480 179 Y HA 0.232 4.782 4.550 -0.000 0.000 0.356 179 Y C -0.495 175.327 175.900 -0.130 0.000 0.922 179 Y CA -1.597 56.348 58.100 -0.259 0.000 1.146 179 Y CB 0.151 38.550 38.460 -0.102 0.000 1.185 179 Y HN -0.118 nan 8.280 nan 0.000 0.624 180 Y N -0.196 120.156 120.300 0.086 0.000 2.641 180 Y HA 0.189 4.739 4.550 -0.000 0.000 0.351 180 Y C 1.052 177.002 175.900 0.082 0.000 1.269 180 Y CA -0.828 57.319 58.100 0.078 0.000 1.485 180 Y CB 0.126 38.615 38.460 0.048 0.000 1.364 180 Y HN 0.288 nan 8.280 nan 0.000 0.651 181 S N -1.523 114.312 115.700 0.225 0.000 2.823 181 S HA 0.341 4.811 4.470 -0.000 0.000 0.316 181 S C 0.895 175.528 174.600 0.055 0.000 1.116 181 S CA -0.237 58.030 58.200 0.111 0.000 0.911 181 S CB 0.857 64.106 63.200 0.082 0.000 1.276 181 S HN 0.740 nan 8.310 nan 0.000 0.565 182 T N -1.914 112.588 114.554 -0.087 0.000 3.025 182 T HA 0.047 4.397 4.350 -0.000 0.000 0.270 182 T C 1.780 176.412 174.700 -0.114 0.000 1.126 182 T CA 0.932 62.828 62.100 -0.340 0.000 1.105 182 T CB -0.888 67.502 68.868 -0.796 0.000 0.884 182 T HN 0.882 nan 8.240 nan 0.000 0.522 183 A N 1.875 124.710 122.820 0.024 0.000 2.015 183 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 183 A C 2.625 180.316 177.584 0.178 0.000 1.163 183 A CA 1.381 53.487 52.037 0.116 0.000 0.646 183 A CB -0.990 18.076 19.000 0.110 0.000 0.806 183 A HN 0.790 nan 8.150 nan 0.000 0.448 184 V N -2.168 117.835 119.914 0.148 0.000 2.720 184 V HA -0.184 3.936 4.120 -0.000 0.000 0.256 184 V C 1.505 177.730 176.094 0.219 0.000 1.082 184 V CA 2.373 64.765 62.300 0.154 0.000 1.101 184 V CB -0.710 31.148 31.823 0.058 0.000 0.693 184 V HN 0.375 nan 8.190 nan 0.000 0.479 185 D N 0.430 120.961 120.400 0.218 0.000 2.162 185 D HA 0.044 4.684 4.640 -0.000 0.000 0.203 185 D C 1.936 178.381 176.300 0.241 0.000 0.967 185 D CA 1.270 55.413 54.000 0.239 0.000 0.840 185 D CB -0.038 40.978 40.800 0.360 0.000 0.972 185 D HN 0.520 nan 8.370 nan 0.000 0.482 186 I N 0.656 121.385 120.570 0.264 0.000 2.439 186 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 186 I C 2.136 178.372 176.117 0.199 0.000 1.139 186 I CA 0.507 61.931 61.300 0.207 0.000 1.438 186 I CB -0.043 38.072 38.000 0.192 0.000 1.085 186 I HN 0.170 nan 8.210 nan 0.000 0.427 187 W N 1.202 122.561 121.300 0.097 0.000 2.332 187 W HA -0.275 4.385 4.660 -0.000 0.000 0.321 187 W C 2.490 179.096 176.519 0.146 0.000 1.219 187 W CA 2.077 59.485 57.345 0.104 0.000 1.277 187 W CB -0.688 28.825 29.460 0.088 0.000 1.161 187 W HN 0.094 nan 8.180 nan 0.000 0.476 188 S N 1.386 117.311 115.700 0.374 0.000 2.365 188 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 188 S C 1.728 176.422 174.600 0.158 0.000 1.039 188 S CA 1.767 60.151 58.200 0.308 0.000 1.033 188 S CB -1.064 62.282 63.200 0.242 0.000 0.887 188 S HN 0.250 nan 8.310 nan 0.000 0.447 189 L N 2.056 123.338 121.223 0.099 0.000 2.079 189 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 189 L C 2.309 179.241 176.870 0.104 0.000 1.081 189 L CA 1.808 56.693 54.840 0.074 0.000 0.752 189 L CB -1.355 40.738 42.059 0.057 0.000 0.896 189 L HN 0.337 nan 8.230 nan 0.000 0.433 190 G N -1.491 107.332 108.800 0.040 0.000 2.440 190 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 190 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 190 G C 1.627 176.500 174.900 -0.046 0.000 1.154 190 G CA 1.045 46.150 45.100 0.007 0.000 0.767 190 G HN 0.522 nan 8.290 nan 0.000 0.552 191 C N 0.351 119.597 119.300 -0.090 0.000 2.429 191 C HA 0.043 4.503 4.460 -0.000 0.000 0.277 191 C C 2.848 177.924 174.990 0.143 0.000 1.262 191 C CA 0.554 59.557 59.018 -0.026 0.000 1.733 191 C CB -0.975 26.841 27.740 0.127 0.000 2.010 191 C HN 0.479 nan 8.230 nan 0.000 0.483 192 I N -0.063 120.641 120.570 0.224 0.000 2.394 192 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 192 I C 2.355 178.603 176.117 0.218 0.000 1.136 192 I CA 1.473 62.893 61.300 0.200 0.000 1.425 192 I CB -0.556 37.484 38.000 0.067 0.000 1.079 192 I HN 0.373 nan 8.210 nan 0.000 0.425 193 F N 1.939 121.902 119.950 0.023 0.000 2.046 193 F HA -0.326 4.201 4.527 -0.000 0.000 0.297 193 F C 2.672 178.462 175.800 -0.017 0.000 1.123 193 F CA 1.404 59.415 58.000 0.018 0.000 1.199 193 F CB -0.043 38.950 39.000 -0.011 0.000 0.972 193 F HN 0.049 nan 8.300 nan 0.000 0.474 194 A N 0.071 122.763 122.820 -0.214 0.000 1.917 194 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 194 A C 2.099 179.561 177.584 -0.204 0.000 1.182 194 A CA 2.142 53.959 52.037 -0.366 0.000 0.633 194 A CB -1.187 17.590 19.000 -0.373 0.000 0.819 194 A HN 0.651 nan 8.150 nan 0.000 0.448 195 E N -0.770 119.379 120.200 -0.085 0.000 2.077 195 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 195 E C 2.086 178.706 176.600 0.033 0.000 0.989 195 E CA 1.315 57.704 56.400 -0.018 0.000 0.800 195 E CB -0.193 29.557 29.700 0.084 0.000 0.746 195 E HN 0.678 nan 8.360 nan 0.000 0.452 196 M N 0.012 119.672 119.600 0.100 0.000 2.202 196 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 196 M C 2.255 178.608 176.300 0.088 0.000 1.063 196 M CA 1.013 56.398 55.300 0.140 0.000 1.097 196 M CB -0.059 32.693 32.600 0.253 0.000 1.382 196 M HN 0.101 nan 8.290 nan 0.000 0.413 197 V N -0.044 119.884 119.914 0.023 0.000 2.302 197 V HA -0.174 3.946 4.120 -0.000 0.000 0.243 197 V C 2.524 178.583 176.094 -0.057 0.000 1.036 197 V CA 2.252 64.535 62.300 -0.030 0.000 1.020 197 V CB -0.997 30.735 31.823 -0.152 0.000 0.657 197 V HN 0.587 nan 8.190 nan 0.000 0.453 198 T N -2.780 111.717 114.554 -0.096 0.000 3.067 198 T HA 0.019 4.369 4.350 -0.000 0.000 0.257 198 T C 1.010 175.668 174.700 -0.070 0.000 1.105 198 T CA 0.151 62.190 62.100 -0.101 0.000 1.104 198 T CB -0.185 68.593 68.868 -0.150 0.000 0.925 198 T HN 0.436 nan 8.240 nan 0.000 0.498 199 R N 0.358 120.832 120.500 -0.044 0.000 3.423 199 R HA -0.106 4.234 4.340 -0.000 0.000 0.271 199 R C -0.217 176.062 176.300 -0.036 0.000 1.093 199 R CA 0.504 56.589 56.100 -0.025 0.000 0.730 199 R CB -1.738 28.547 30.300 -0.025 0.000 1.190 199 R HN 0.591 nan 8.270 nan 0.000 0.437 200 R N -0.378 120.090 120.500 -0.053 0.000 2.808 200 R HA 0.372 4.712 4.340 -0.000 0.000 0.254 200 R C -1.213 175.003 176.300 -0.139 0.000 1.145 200 R CA 0.174 56.218 56.100 -0.094 0.000 1.066 200 R CB 1.159 31.386 30.300 -0.122 0.000 1.268 200 R HN 0.208 nan 8.270 nan 0.000 0.447 201 A N 4.669 127.386 122.820 -0.172 0.000 2.546 201 A HA 0.078 4.398 4.320 -0.000 0.000 0.243 201 A C 1.252 178.603 177.584 -0.388 0.000 1.063 201 A CA -0.109 51.771 52.037 -0.261 0.000 0.757 201 A CB 0.253 18.929 19.000 -0.540 0.000 0.991 201 A HN 0.870 nan 8.150 nan 0.000 0.503 202 L N 1.637 122.599 121.223 -0.435 0.000 1.943 202 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 202 L C 0.461 176.880 176.870 -0.753 0.000 1.074 202 L CA 1.671 56.079 54.840 -0.719 0.000 0.759 202 L CB -0.187 41.278 42.059 -0.990 0.000 0.888 202 L HN 0.795 nan 8.230 nan 0.000 0.433 203 F N 0.452 120.199 119.950 -0.337 0.000 2.389 203 F HA 0.269 4.796 4.527 -0.000 0.000 0.327 203 F C -1.906 173.578 175.800 -0.527 0.000 1.204 203 F CA -1.790 56.014 58.000 -0.328 0.000 1.209 203 F CB 0.395 39.305 39.000 -0.151 0.000 1.460 203 F HN 0.049 nan 8.300 nan 0.000 0.537 204 P HA 0.073 nan 4.420 nan 0.000 0.226 204 P C 0.528 177.463 177.300 -0.607 0.000 1.783 204 P CA 0.283 62.619 63.100 -1.275 0.000 0.980 204 P CB 0.128 31.136 31.700 -1.154 0.000 1.967 205 G N 2.021 110.667 108.800 -0.257 0.000 2.442 205 G HA2 0.169 4.129 3.960 -0.000 0.000 0.249 205 G HA3 0.169 4.129 3.960 -0.000 0.000 0.249 205 G C 0.546 175.548 174.900 0.170 0.000 1.263 205 G CA -0.391 44.702 45.100 -0.011 0.000 0.846 205 G HN 0.282 nan 8.290 nan 0.000 0.555 206 D N -1.173 119.281 120.400 0.089 0.000 2.433 206 D HA 0.097 4.737 4.640 -0.000 0.000 0.211 206 D C 0.943 177.270 176.300 0.044 0.000 1.114 206 D CA 0.367 54.432 54.000 0.110 0.000 0.837 206 D CB 0.324 41.175 40.800 0.086 0.000 0.984 206 D HN 0.456 nan 8.370 nan 0.000 0.505 207 S N -1.360 114.342 115.700 0.003 0.000 2.671 207 S HA 0.363 4.833 4.470 -0.000 0.000 0.277 207 S C 0.543 175.100 174.600 -0.071 0.000 1.165 207 S CA -0.742 57.438 58.200 -0.032 0.000 0.822 207 S CB 1.835 65.004 63.200 -0.052 0.000 1.150 207 S HN -0.137 nan 8.310 nan 0.000 0.479 208 E N -0.382 119.764 120.200 -0.090 0.000 2.106 208 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 208 E C 1.471 177.932 176.600 -0.232 0.000 0.984 208 E CA 1.077 57.403 56.400 -0.123 0.000 0.806 208 E CB -0.191 29.454 29.700 -0.092 0.000 0.750 208 E HN 0.560 nan 8.360 nan 0.000 0.458 209 I N 1.187 121.582 120.570 -0.291 0.000 2.584 209 I HA -0.151 4.019 4.170 -0.000 0.000 0.255 209 I C 1.775 177.509 176.117 -0.638 0.000 1.145 209 I CA 1.192 62.157 61.300 -0.557 0.000 1.462 209 I CB 0.011 37.693 38.000 -0.529 0.000 1.102 209 I HN -0.050 nan 8.210 nan 0.000 0.433 210 D N -0.562 119.643 120.400 -0.325 0.000 2.144 210 D HA -0.285 4.355 4.640 -0.000 0.000 0.199 210 D C 2.132 178.321 176.300 -0.185 0.000 0.984 210 D CA 1.207 55.096 54.000 -0.184 0.000 0.834 210 D CB 0.038 40.785 40.800 -0.088 0.000 0.955 210 D HN 0.314 nan 8.370 nan 0.000 0.465 211 Q N -0.432 119.252 119.800 -0.194 0.000 2.046 211 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 211 Q C 1.932 177.750 176.000 -0.303 0.000 0.975 211 Q CA 0.933 56.631 55.803 -0.175 0.000 0.836 211 Q CB -0.553 28.124 28.738 -0.102 0.000 0.896 211 Q HN 0.299 nan 8.270 nan 0.000 0.428 212 L N -0.197 120.774 121.223 -0.421 0.000 1.990 212 L HA -0.141 4.199 4.340 -0.000 0.000 0.213 212 L C 2.157 178.535 176.870 -0.819 0.000 1.072 212 L CA 1.857 56.282 54.840 -0.693 0.000 0.755 212 L CB -1.032 40.555 42.059 -0.787 0.000 0.889 212 L HN 0.395 nan 8.230 nan 0.000 0.432 213 F N -1.205 118.342 119.950 -0.671 0.000 2.293 213 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 213 F C 2.549 178.029 175.800 -0.533 0.000 1.086 213 F CA 0.152 57.836 58.000 -0.527 0.000 1.375 213 F CB -0.103 38.766 39.000 -0.218 0.000 1.045 213 F HN 0.107 nan 8.300 nan 0.000 0.516 214 R N 0.495 120.866 120.500 -0.215 0.000 2.115 214 R HA -0.084 4.256 4.340 -0.000 0.000 0.226 214 R C 2.090 178.269 176.300 -0.202 0.000 1.100 214 R CA 0.943 56.931 56.100 -0.186 0.000 0.980 214 R CB -0.144 30.098 30.300 -0.097 0.000 0.875 214 R HN 0.316 nan 8.270 nan 0.000 0.445 215 I N -0.294 120.035 120.570 -0.402 0.000 2.252 215 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 215 I C 1.851 178.021 176.117 0.088 0.000 1.102 215 I CA 1.435 62.432 61.300 -0.504 0.000 1.385 215 I CB -0.353 37.382 38.000 -0.443 0.000 1.064 215 I HN 0.155 nan 8.210 nan 0.000 0.414 216 F N 1.125 121.053 119.950 -0.036 0.000 2.134 216 F HA -0.175 4.351 4.527 -0.000 0.000 0.299 216 F C 2.837 178.598 175.800 -0.065 0.000 1.097 216 F CA 0.631 58.685 58.000 0.090 0.000 1.264 216 F CB -0.304 38.817 39.000 0.202 0.000 1.001 216 F HN -0.024 nan 8.300 nan 0.000 0.479 217 R N -0.200 120.134 120.500 -0.276 0.000 2.096 217 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 217 R C 2.027 178.260 176.300 -0.110 0.000 1.127 217 R CA 1.836 57.644 56.100 -0.487 0.000 0.968 217 R CB -0.634 29.261 30.300 -0.676 0.000 0.861 217 R HN 0.206 nan 8.270 nan 0.000 0.440 218 T N 0.684 115.236 114.554 -0.003 0.000 2.814 218 T HA 0.011 4.361 4.350 -0.000 0.000 0.254 218 T C 1.382 176.149 174.700 0.111 0.000 1.037 218 T CA 0.628 62.758 62.100 0.051 0.000 1.143 218 T CB 0.031 68.989 68.868 0.149 0.000 0.866 218 T HN -0.021 nan 8.240 nan 0.000 0.431 219 L N 0.660 122.013 121.223 0.215 0.000 2.558 219 L HA 0.398 4.738 4.340 -0.000 0.000 0.225 219 L C 1.270 178.371 176.870 0.384 0.000 1.128 219 L CA 0.515 55.520 54.840 0.276 0.000 0.868 219 L CB -1.181 40.995 42.059 0.195 0.000 1.006 219 L HN 0.503 nan 8.230 nan 0.000 0.454 220 G N -0.830 108.174 108.800 0.340 0.000 2.721 220 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 220 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 220 G C -0.121 174.932 174.900 0.255 0.000 1.236 220 G CA -0.520 44.762 45.100 0.304 0.000 0.786 220 G HN -0.020 nan 8.290 nan 0.000 0.616 221 T N 4.789 119.394 114.554 0.085 0.000 2.834 221 T HA 0.481 4.831 4.350 -0.000 0.000 0.298 221 T C -1.242 173.264 174.700 -0.322 0.000 0.966 221 T CA 0.148 62.033 62.100 -0.359 0.000 1.141 221 T CB 1.128 69.850 68.868 -0.245 0.000 0.905 221 T HN 0.663 nan 8.240 nan 0.000 0.535 222 P HA 0.238 nan 4.420 nan 0.000 0.271 222 P C -0.899 176.309 177.300 -0.154 0.000 1.216 222 P CA -0.294 62.574 63.100 -0.386 0.000 0.776 222 P CB 0.785 32.176 31.700 -0.514 0.000 0.881 223 D N 0.519 120.880 120.400 -0.064 0.000 2.758 223 D HA 0.184 4.824 4.640 -0.000 0.000 0.279 223 D C 0.758 177.031 176.300 -0.044 0.000 1.111 223 D CA -0.551 53.411 54.000 -0.063 0.000 1.109 223 D CB 0.139 40.924 40.800 -0.026 0.000 1.428 223 D HN 0.085 nan 8.370 nan 0.000 0.586 224 E N -0.580 119.582 120.200 -0.063 0.000 2.338 224 E HA -0.009 4.341 4.350 -0.000 0.000 0.197 224 E C 1.962 178.571 176.600 0.014 0.000 1.007 224 E CA 0.430 56.803 56.400 -0.046 0.000 0.849 224 E CB -0.094 29.567 29.700 -0.065 0.000 0.774 224 E HN 0.371 nan 8.360 nan 0.000 0.506 225 V N 0.838 120.768 119.914 0.026 0.000 2.323 225 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 225 V C 2.558 178.694 176.094 0.069 0.000 1.041 225 V CA 1.730 64.055 62.300 0.041 0.000 1.025 225 V CB -0.735 31.110 31.823 0.036 0.000 0.656 225 V HN 0.217 nan 8.190 nan 0.000 0.451 226 V N -4.976 114.998 119.914 0.101 0.000 2.725 226 V HA 0.097 4.217 4.120 -0.000 0.000 0.247 226 V C 0.888 177.105 176.094 0.206 0.000 1.058 226 V CA 0.400 62.779 62.300 0.131 0.000 1.080 226 V CB -0.087 31.840 31.823 0.174 0.000 0.713 226 V HN 0.553 nan 8.190 nan 0.000 0.465 227 W N 2.806 124.105 121.300 -0.003 0.000 2.483 227 W HA 0.605 5.265 4.660 -0.000 0.000 0.291 227 W C -3.185 173.310 176.519 -0.041 0.000 0.997 227 W CA -3.515 53.827 57.345 -0.005 0.000 1.591 227 W CB 0.816 30.259 29.460 -0.028 0.000 1.434 227 W HN 0.133 nan 8.180 nan 0.000 0.420 228 P HA 0.104 nan 4.420 nan 0.000 0.253 228 P C 0.869 178.196 177.300 0.045 0.000 1.170 228 P CA 2.222 65.395 63.100 0.123 0.000 0.806 228 P CB 0.099 31.876 31.700 0.129 0.000 0.775 229 G N 2.231 110.959 108.800 -0.121 0.000 2.176 229 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.232 229 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.232 229 G C 0.904 175.541 174.900 -0.440 0.000 0.986 229 G CA 0.020 44.998 45.100 -0.204 0.000 0.643 229 G HN 0.491 nan 8.290 nan 0.000 0.522 230 V N 1.640 121.125 119.914 -0.715 0.000 2.490 230 V HA -0.064 4.056 4.120 -0.000 0.000 0.250 230 V C 2.833 178.376 176.094 -0.918 0.000 1.061 230 V CA 3.730 65.410 62.300 -1.032 0.000 1.064 230 V CB -0.413 30.720 31.823 -1.150 0.000 0.670 230 V HN 1.090 nan 8.190 nan 0.000 0.461 231 T N -2.118 111.909 114.554 -0.880 0.000 3.118 231 T HA -0.008 4.342 4.350 -0.000 0.000 0.260 231 T C 1.401 175.835 174.700 -0.444 0.000 1.139 231 T CA 1.011 62.462 62.100 -1.082 0.000 1.085 231 T CB -0.269 68.198 68.868 -0.668 0.000 0.934 231 T HN 0.717 nan 8.240 nan 0.000 0.518 232 S N -0.026 115.486 115.700 -0.314 0.000 2.578 232 S HA 0.419 4.889 4.470 -0.000 0.000 0.231 232 S C 0.679 175.218 174.600 -0.103 0.000 0.994 232 S CA -0.806 57.307 58.200 -0.146 0.000 0.956 232 S CB -0.359 62.772 63.200 -0.116 0.000 0.870 232 S HN 0.263 nan 8.310 nan 0.000 0.494 233 M N 2.199 121.714 119.600 -0.142 0.000 2.250 233 M HA 0.194 4.674 4.480 -0.000 0.000 0.325 233 M C -1.458 174.854 176.300 0.019 0.000 1.084 233 M CA -1.412 53.849 55.300 -0.066 0.000 1.161 233 M CB -0.278 32.261 32.600 -0.102 0.000 1.481 233 M HN -0.028 nan 8.290 nan 0.000 0.449 234 P HA -0.186 nan 4.420 nan 0.000 0.217 234 P C 0.162 177.495 177.300 0.055 0.000 1.162 234 P CA 1.625 64.746 63.100 0.036 0.000 0.901 234 P CB 0.175 31.894 31.700 0.031 0.000 0.793 235 D N -3.544 116.910 120.400 0.090 0.000 2.501 235 D HA 0.055 4.695 4.640 -0.000 0.000 0.226 235 D C 0.032 176.442 176.300 0.182 0.000 1.198 235 D CA -0.335 53.730 54.000 0.107 0.000 0.830 235 D CB -0.474 40.387 40.800 0.103 0.000 1.014 235 D HN 0.219 nan 8.370 nan 0.000 0.496 236 Y N 2.367 122.691 120.300 0.040 0.000 2.359 236 Y HA 0.152 4.702 4.550 -0.000 0.000 0.330 236 Y C 0.028 175.715 175.900 -0.353 0.000 1.143 236 Y CA -0.052 58.035 58.100 -0.022 0.000 1.318 236 Y CB 0.527 38.955 38.460 -0.054 0.000 1.234 236 Y HN -0.352 nan 8.280 nan 0.000 0.522 237 K N 7.283 126.686 120.400 -1.663 0.000 2.259 237 K HA 0.305 4.625 4.320 -0.000 0.000 0.252 237 K C -2.290 173.524 176.600 -1.310 0.000 0.936 237 K CA -2.203 53.367 56.287 -1.194 0.000 0.810 237 K CB 1.400 33.360 32.500 -0.901 0.000 1.143 237 K HN 0.377 nan 8.250 nan 0.000 0.427 238 P HA -0.127 nan 4.420 nan 0.000 0.225 238 P C 0.842 177.967 177.300 -0.292 0.000 1.148 238 P CA 1.111 64.023 63.100 -0.314 0.000 0.779 238 P CB 0.265 31.892 31.700 -0.123 0.000 0.780 239 S N -2.488 113.018 115.700 -0.323 0.000 2.603 239 S HA 0.018 4.487 4.470 -0.000 0.000 0.220 239 S C 0.609 175.179 174.600 -0.049 0.000 0.967 239 S CA -0.261 57.842 58.200 -0.163 0.000 0.920 239 S CB -1.069 62.068 63.200 -0.106 0.000 0.773 239 S HN -0.141 nan 8.310 nan 0.000 0.529 240 F N 3.861 123.738 119.950 -0.121 0.000 2.612 240 F HA 0.277 4.804 4.527 -0.000 0.000 0.389 240 F C -1.993 173.640 175.800 -0.278 0.000 1.055 240 F CA -2.583 55.378 58.000 -0.065 0.000 1.232 240 F CB -0.937 38.077 39.000 0.023 0.000 1.044 240 F HN 0.087 nan 8.300 nan 0.000 0.560 241 P HA 0.013 nan 4.420 nan 0.000 0.266 241 P C -0.409 176.385 177.300 -0.842 0.000 1.195 241 P CA -0.270 62.318 63.100 -0.854 0.000 0.768 241 P CB 0.465 31.208 31.700 -1.595 0.000 0.838 242 K N 4.384 124.415 120.400 -0.615 0.000 2.257 242 K HA 0.142 4.462 4.320 -0.000 0.000 0.270 242 K C -0.866 175.572 176.600 -0.270 0.000 1.098 242 K CA -0.407 55.690 56.287 -0.316 0.000 0.943 242 K CB 0.259 32.654 32.500 -0.175 0.000 1.316 242 K HN 0.457 nan 8.250 nan 0.000 0.447 243 W N 1.703 122.981 121.300 -0.036 0.000 2.436 243 W HA 0.458 5.117 4.660 -0.000 0.000 0.347 243 W C 0.017 176.549 176.519 0.020 0.000 1.136 243 W CA -1.039 56.305 57.345 -0.002 0.000 1.286 243 W CB 1.480 30.954 29.460 0.024 0.000 1.253 243 W HN 0.502 nan 8.180 nan 0.000 0.617 244 A N 2.550 125.548 122.820 0.296 0.000 2.301 244 A HA 0.472 4.792 4.320 -0.000 0.000 0.312 244 A C 0.183 177.869 177.584 0.170 0.000 1.182 244 A CA -0.716 51.431 52.037 0.182 0.000 0.826 244 A CB 0.598 19.677 19.000 0.130 0.000 1.134 244 A HN 0.689 nan 8.150 nan 0.000 0.501 245 R N 1.434 122.033 120.500 0.164 0.000 2.697 245 R HA 0.084 4.424 4.340 -0.000 0.000 0.265 245 R C -0.418 175.948 176.300 0.110 0.000 1.009 245 R CA 0.325 56.521 56.100 0.159 0.000 1.099 245 R CB 0.315 30.728 30.300 0.187 0.000 0.965 245 R HN 0.766 nan 8.270 nan 0.000 0.428 246 Q N 1.460 121.306 119.800 0.077 0.000 2.241 246 Q HA 0.155 4.495 4.340 -0.000 0.000 0.262 246 Q C -0.930 175.095 176.000 0.041 0.000 1.014 246 Q CA -0.613 55.206 55.803 0.026 0.000 0.885 246 Q CB 1.327 30.039 28.738 -0.042 0.000 1.311 246 Q HN 0.592 nan 8.270 nan 0.000 0.461 247 D N 0.600 121.015 120.400 0.026 0.000 2.348 247 D HA 0.058 4.697 4.640 -0.000 0.000 0.253 247 D C 0.422 176.735 176.300 0.022 0.000 1.161 247 D CA -0.030 54.008 54.000 0.063 0.000 0.876 247 D CB 0.467 41.292 40.800 0.042 0.000 1.160 247 D HN 0.337 nan 8.370 nan 0.000 0.459 248 F N 1.553 121.476 119.950 -0.046 0.000 2.373 248 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 248 F C 2.582 178.325 175.800 -0.095 0.000 1.080 248 F CA 1.046 58.995 58.000 -0.085 0.000 1.417 248 F CB -0.062 38.880 39.000 -0.097 0.000 1.070 248 F HN 0.370 nan 8.300 nan 0.000 0.546 249 S N -1.008 114.732 115.700 0.067 0.000 2.453 249 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 249 S C 1.949 176.524 174.600 -0.042 0.000 1.005 249 S CA 0.656 58.861 58.200 0.009 0.000 0.949 249 S CB -0.315 62.895 63.200 0.015 0.000 0.774 249 S HN 0.412 nan 8.310 nan 0.000 0.510 250 K N 0.835 121.197 120.400 -0.063 0.000 2.314 250 K HA 0.177 4.497 4.320 -0.000 0.000 0.198 250 K C 1.509 178.019 176.600 -0.150 0.000 1.045 250 K CA 0.502 56.735 56.287 -0.090 0.000 0.988 250 K CB 0.104 32.559 32.500 -0.075 0.000 0.783 250 K HN 0.318 nan 8.250 nan 0.000 0.484 251 V N 0.823 120.604 119.914 -0.223 0.000 2.500 251 V HA -0.073 4.047 4.120 -0.000 0.000 0.243 251 V C 1.189 177.099 176.094 -0.307 0.000 1.039 251 V CA 1.000 63.100 62.300 -0.333 0.000 1.053 251 V CB 0.915 32.383 31.823 -0.591 0.000 0.695 251 V HN 0.237 nan 8.190 nan 0.000 0.463 252 V N -1.050 118.716 119.914 -0.247 0.000 2.454 252 V HA 0.480 4.600 4.120 -0.000 0.000 0.255 252 V C -2.599 173.411 176.094 -0.140 0.000 1.009 252 V CA -2.031 60.142 62.300 -0.211 0.000 1.149 252 V CB 0.246 31.916 31.823 -0.256 0.000 1.418 252 V HN 0.258 nan 8.190 nan 0.000 0.567 253 P HA 0.337 nan 4.420 nan 0.000 0.271 253 P C -2.311 174.944 177.300 -0.075 0.000 1.216 253 P CA -0.899 62.154 63.100 -0.078 0.000 0.776 253 P CB 1.129 32.789 31.700 -0.067 0.000 0.881 254 P HA 0.203 nan 4.420 nan 0.000 0.270 254 P C 0.003 177.290 177.300 -0.022 0.000 1.754 254 P CA -0.657 62.424 63.100 -0.032 0.000 1.202 254 P CB 0.114 31.803 31.700 -0.017 0.000 1.592 255 L N 2.523 123.717 121.223 -0.049 0.000 2.559 255 L HA 0.028 4.368 4.340 -0.000 0.000 0.282 255 L C 0.561 177.419 176.870 -0.020 0.000 1.232 255 L CA 0.566 55.377 54.840 -0.049 0.000 0.885 255 L CB -0.232 41.732 42.059 -0.159 0.000 1.131 255 L HN 0.107 nan 8.230 nan 0.000 0.498 256 D N 2.055 122.473 120.400 0.031 0.000 2.414 256 D HA 0.028 4.668 4.640 -0.000 0.000 0.251 256 D C 0.775 177.083 176.300 0.014 0.000 1.252 256 D CA -0.155 53.871 54.000 0.044 0.000 0.999 256 D CB 0.359 41.219 40.800 0.100 0.000 1.093 256 D HN 0.592 nan 8.370 nan 0.000 0.515 257 E N -0.802 119.415 120.200 0.028 0.000 2.153 257 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 257 E C 1.119 177.733 176.600 0.023 0.000 0.988 257 E CA 1.343 57.751 56.400 0.014 0.000 0.811 257 E CB -0.193 29.520 29.700 0.022 0.000 0.746 257 E HN 0.432 nan 8.360 nan 0.000 0.466 258 D N -1.035 119.416 120.400 0.085 0.000 2.123 258 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 258 D C 1.806 178.086 176.300 -0.033 0.000 0.976 258 D CA 1.357 55.464 54.000 0.179 0.000 0.831 258 D CB -0.509 40.483 40.800 0.320 0.000 0.974 258 D HN 0.357 nan 8.370 nan 0.000 0.469 259 G N 0.505 109.145 108.800 -0.266 0.000 2.402 259 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 259 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 259 G C 1.786 176.427 174.900 -0.432 0.000 1.162 259 G CA 0.228 44.863 45.100 -0.774 0.000 0.777 259 G HN 0.200 nan 8.290 nan 0.000 0.539 260 R N 0.405 120.747 120.500 -0.265 0.000 2.115 260 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 260 R C 3.064 179.159 176.300 -0.343 0.000 1.100 260 R CA 1.275 57.227 56.100 -0.247 0.000 0.980 260 R CB -0.171 30.055 30.300 -0.123 0.000 0.875 260 R HN 0.504 nan 8.270 nan 0.000 0.445 261 S N 0.947 116.517 115.700 -0.216 0.000 2.368 261 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 261 S C 1.990 176.447 174.600 -0.238 0.000 1.029 261 S CA 0.929 59.034 58.200 -0.159 0.000 0.988 261 S CB -0.267 62.967 63.200 0.056 0.000 0.838 261 S HN 0.230 nan 8.310 nan 0.000 0.462 262 L N 1.161 122.141 121.223 -0.404 0.000 2.012 262 L HA 0.087 4.427 4.340 -0.000 0.000 0.210 262 L C 2.378 179.053 176.870 -0.324 0.000 1.073 262 L CA 1.926 56.426 54.840 -0.567 0.000 0.748 262 L CB -1.095 40.479 42.059 -0.808 0.000 0.891 262 L HN 0.479 nan 8.230 nan 0.000 0.431 263 L N -0.697 120.357 121.223 -0.283 0.000 2.046 263 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 263 L C 2.747 179.420 176.870 -0.328 0.000 1.077 263 L CA 2.033 56.756 54.840 -0.195 0.000 0.747 263 L CB -0.710 41.231 42.059 -0.195 0.000 0.896 263 L HN 0.593 nan 8.230 nan 0.000 0.432 264 S N -1.650 113.647 115.700 -0.671 0.000 2.423 264 S HA -0.219 4.251 4.470 -0.000 0.000 0.231 264 S C 1.875 176.095 174.600 -0.632 0.000 1.014 264 S CA 1.103 58.826 58.200 -0.794 0.000 0.965 264 S CB -0.542 62.024 63.200 -1.057 0.000 0.785 264 S HN 0.664 nan 8.310 nan 0.000 0.495 265 Q N -0.002 119.457 119.800 -0.568 0.000 2.230 265 Q HA 0.143 4.483 4.340 -0.000 0.000 0.202 265 Q C 2.091 177.853 176.000 -0.396 0.000 0.963 265 Q CA 1.227 56.651 55.803 -0.632 0.000 0.866 265 Q CB -0.226 28.353 28.738 -0.265 0.000 0.931 265 Q HN 0.651 nan 8.270 nan 0.000 0.452 266 M N -0.424 119.030 119.600 -0.244 0.000 2.388 266 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 266 M C 0.553 176.788 176.300 -0.109 0.000 1.088 266 M CA 0.603 55.840 55.300 -0.105 0.000 1.134 266 M CB 0.402 32.967 32.600 -0.058 0.000 1.384 266 M HN 0.047 nan 8.290 nan 0.000 0.447 267 L N -0.299 120.796 121.223 -0.214 0.000 2.851 267 L HA 0.189 4.529 4.340 -0.000 0.000 0.237 267 L C -0.101 176.780 176.870 0.019 0.000 1.257 267 L CA 0.205 54.908 54.840 -0.230 0.000 1.061 267 L CB -1.541 40.366 42.059 -0.253 0.000 1.372 267 L HN 0.151 nan 8.230 nan 0.000 0.493 268 H N -2.119 116.987 119.070 0.061 0.000 2.683 268 H HA 0.009 4.565 4.556 -0.000 0.000 0.339 268 H C 0.517 175.861 175.328 0.027 0.000 1.081 268 H CA 0.044 56.111 56.048 0.033 0.000 1.432 268 H CB 1.068 30.841 29.762 0.018 0.000 1.462 268 H HN 0.154 nan 8.280 nan 0.000 0.557 269 Y N 0.641 120.987 120.300 0.077 0.000 2.133 269 Y HA -0.185 4.365 4.550 -0.000 0.000 0.287 269 Y C 1.435 176.709 175.900 -1.042 0.000 1.134 269 Y CA 0.618 58.501 58.100 -0.362 0.000 1.133 269 Y CB 0.296 38.643 38.460 -0.189 0.000 0.987 269 Y HN 0.640 nan 8.280 nan 0.000 0.502 270 D N 0.438 120.460 120.400 -0.630 0.000 2.401 270 D HA -0.009 4.631 4.640 -0.000 0.000 0.254 270 D C -2.024 174.110 176.300 -0.277 0.000 1.192 270 D CA -1.549 52.046 54.000 -0.675 0.000 0.885 270 D CB 1.314 41.969 40.800 -0.241 0.000 1.147 270 D HN 0.059 nan 8.370 nan 0.000 0.478 271 P HA -0.016 nan 4.420 nan 0.000 0.223 271 P C 0.447 177.774 177.300 0.045 0.000 1.151 271 P CA 0.875 63.967 63.100 -0.012 0.000 0.787 271 P CB 0.278 32.012 31.700 0.057 0.000 0.788 272 N N -0.786 117.939 118.700 0.041 0.000 2.409 272 N HA -0.025 4.715 4.740 -0.000 0.000 0.179 272 N C 1.448 176.992 175.510 0.056 0.000 1.032 272 N CA 0.650 53.734 53.050 0.057 0.000 0.898 272 N CB -0.109 38.415 38.487 0.063 0.000 0.971 272 N HN 0.130 nan 8.380 nan 0.000 0.441 273 K N 0.311 120.737 120.400 0.043 0.000 2.356 273 K HA 0.105 4.425 4.320 -0.000 0.000 0.195 273 K C 0.449 177.170 176.600 0.202 0.000 1.037 273 K CA -0.124 56.199 56.287 0.059 0.000 1.014 273 K CB 0.423 32.876 32.500 -0.079 0.000 0.815 273 K HN 0.063 nan 8.250 nan 0.000 0.507 274 R N 1.977 122.588 120.500 0.185 0.000 2.537 274 R HA 0.117 4.457 4.340 -0.000 0.000 0.280 274 R C -0.126 176.264 176.300 0.150 0.000 1.058 274 R CA -0.080 56.142 56.100 0.203 0.000 1.057 274 R CB 0.337 30.736 30.300 0.166 0.000 0.973 274 R HN 0.066 nan 8.270 nan 0.000 0.438 275 I N 3.576 124.213 120.570 0.112 0.000 2.710 275 I HA -0.090 4.080 4.170 -0.000 0.000 0.286 275 I C 0.295 176.479 176.117 0.112 0.000 1.181 275 I CA 0.480 61.842 61.300 0.103 0.000 1.430 275 I CB 0.730 38.773 38.000 0.072 0.000 1.367 275 I HN 0.807 nan 8.210 nan 0.000 0.577 276 S N 5.856 121.624 115.700 0.114 0.000 2.614 276 S HA 0.322 4.792 4.470 -0.000 0.000 0.265 276 S C 1.047 175.720 174.600 0.122 0.000 1.303 276 S CA -0.241 58.035 58.200 0.125 0.000 1.000 276 S CB 1.620 64.884 63.200 0.107 0.000 0.935 276 S HN 0.777 nan 8.310 nan 0.000 0.551 277 A N 1.292 124.195 122.820 0.138 0.000 1.898 277 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 277 A C 2.133 179.736 177.584 0.031 0.000 1.181 277 A CA 1.766 53.845 52.037 0.069 0.000 0.620 277 A CB -0.904 18.109 19.000 0.023 0.000 0.819 277 A HN 0.928 nan 8.150 nan 0.000 0.442 278 K N -0.125 120.301 120.400 0.044 0.000 2.057 278 K HA -0.023 4.296 4.320 -0.000 0.000 0.207 278 K C 1.990 178.625 176.600 0.059 0.000 1.049 278 K CA 1.365 57.669 56.287 0.029 0.000 0.931 278 K CB -0.356 32.165 32.500 0.035 0.000 0.714 278 K HN 0.336 nan 8.250 nan 0.000 0.440 279 A N 0.498 123.369 122.820 0.085 0.000 2.015 279 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 279 A C 2.240 179.926 177.584 0.170 0.000 1.163 279 A CA 1.589 53.696 52.037 0.116 0.000 0.646 279 A CB -0.701 18.367 19.000 0.113 0.000 0.806 279 A HN 0.448 nan 8.150 nan 0.000 0.448 280 A N -0.335 122.583 122.820 0.163 0.000 2.014 280 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 280 A C 1.938 179.735 177.584 0.355 0.000 1.163 280 A CA 1.099 53.290 52.037 0.255 0.000 0.652 280 A CB -0.479 18.637 19.000 0.193 0.000 0.808 280 A HN 0.465 nan 8.150 nan 0.000 0.449 281 L N -1.213 120.103 121.223 0.156 0.000 2.465 281 L HA -0.040 4.300 4.340 -0.000 0.000 0.224 281 L C 2.383 179.438 176.870 0.308 0.000 1.145 281 L CA 0.737 55.643 54.840 0.110 0.000 0.834 281 L CB -0.144 41.874 42.059 -0.069 0.000 0.944 281 L HN 0.405 nan 8.230 nan 0.000 0.451 282 A N -2.489 120.503 122.820 0.286 0.000 2.348 282 A HA 0.032 4.352 4.320 -0.000 0.000 0.224 282 A C 0.769 178.523 177.584 0.282 0.000 1.227 282 A CA -0.252 51.933 52.037 0.247 0.000 0.885 282 A CB -0.366 18.727 19.000 0.155 0.000 0.933 282 A HN 0.270 nan 8.150 nan 0.000 0.506 283 H N 1.283 120.535 119.070 0.303 0.000 2.707 283 H HA 0.129 4.685 4.556 -0.000 0.000 0.359 283 H C -1.660 173.775 175.328 0.179 0.000 1.113 283 H CA -1.100 55.079 56.048 0.218 0.000 1.422 283 H CB 1.367 31.256 29.762 0.211 0.000 1.443 283 H HN 0.050 nan 8.280 nan 0.000 0.591 284 P HA -0.166 nan 4.420 nan 0.000 0.225 284 P C 1.576 178.951 177.300 0.125 0.000 1.148 284 P CA 0.841 63.942 63.100 0.001 0.000 0.779 284 P CB -0.271 31.360 31.700 -0.115 0.000 0.780 285 F N -0.121 119.898 119.950 0.116 0.000 2.192 285 F HA -0.193 4.334 4.527 -0.000 0.000 0.301 285 F C 1.364 176.944 175.800 -0.366 0.000 1.079 285 F CA 1.236 59.124 58.000 -0.187 0.000 1.303 285 F CB -0.222 38.516 39.000 -0.437 0.000 1.024 285 F HN -0.229 nan 8.300 nan 0.000 0.494 286 F N -0.052 119.921 119.950 0.038 0.000 2.727 286 F HA 0.114 4.641 4.527 -0.000 0.000 0.302 286 F C 1.982 177.662 175.800 -0.201 0.000 1.097 286 F CA -0.017 57.889 58.000 -0.157 0.000 1.330 286 F CB -0.925 38.090 39.000 0.025 0.000 1.084 286 F HN -0.071 nan 8.300 nan 0.000 0.578 287 Q N 0.817 120.612 119.800 -0.008 0.000 2.173 287 Q HA -0.230 4.110 4.340 -0.000 0.000 0.208 287 Q C 0.678 176.623 176.000 -0.092 0.000 0.989 287 Q CA 2.016 57.798 55.803 -0.035 0.000 0.872 287 Q CB -0.145 28.575 28.738 -0.031 0.000 0.909 287 Q HN 0.413 nan 8.270 nan 0.000 0.420 288 D N -1.152 119.162 120.400 -0.143 0.000 2.894 288 D HA 0.093 4.733 4.640 -0.000 0.000 0.273 288 D C -0.483 175.702 176.300 -0.191 0.000 1.328 288 D CA -0.384 53.527 54.000 -0.149 0.000 0.845 288 D CB -0.308 40.416 40.800 -0.127 0.000 1.072 288 D HN -0.020 nan 8.370 nan 0.000 0.484 289 V N -0.454 119.312 119.914 -0.248 0.000 2.655 289 V HA 0.500 4.620 4.120 -0.000 0.000 0.300 289 V C 0.903 176.872 176.094 -0.209 0.000 1.044 289 V CA -0.237 61.888 62.300 -0.292 0.000 1.095 289 V CB 0.271 31.734 31.823 -0.601 0.000 0.952 289 V HN 0.469 nan 8.190 nan 0.000 0.485 290 T N 0.965 115.429 114.554 -0.150 0.000 2.883 290 T HA 0.572 4.922 4.350 -0.000 0.000 0.284 290 T C -0.551 174.108 174.700 -0.069 0.000 1.041 290 T CA -0.992 61.049 62.100 -0.098 0.000 1.007 290 T CB 2.098 70.922 68.868 -0.074 0.000 1.220 290 T HN 0.695 nan 8.240 nan 0.000 0.552 291 K N 2.095 122.471 120.400 -0.039 0.000 2.478 291 K HA 0.431 4.751 4.320 -0.000 0.000 0.236 291 K C -2.592 173.994 176.600 -0.023 0.000 1.021 291 K CA -1.773 54.505 56.287 -0.016 0.000 1.010 291 K CB 0.403 32.910 32.500 0.012 0.000 1.331 291 K HN 0.446 nan 8.250 nan 0.000 0.470 292 P HA 0.062 nan 4.420 nan 0.000 0.278 292 P C -0.599 176.681 177.300 -0.034 0.000 1.238 292 P CA -0.725 62.352 63.100 -0.039 0.000 0.794 292 P CB 1.006 32.675 31.700 -0.052 0.000 0.955 293 V N 0.544 120.452 119.914 -0.010 0.000 2.583 293 V HA 0.530 4.650 4.120 -0.000 0.000 0.287 293 V C -2.045 174.058 176.094 0.015 0.000 1.051 293 V CA -1.577 60.724 62.300 0.000 0.000 1.010 293 V CB 0.302 32.132 31.823 0.012 0.000 0.988 293 V HN 0.495 nan 8.190 nan 0.000 0.478 294 P HA 0.326 nan 4.420 nan 0.000 0.282 294 P C -0.836 176.541 177.300 0.128 0.000 1.259 294 P CA -0.359 62.772 63.100 0.052 0.000 0.826 294 P CB 0.548 32.178 31.700 -0.116 0.000 1.064 295 H N 1.292 120.471 119.070 0.180 0.000 3.157 295 H HA 0.463 5.019 4.556 -0.000 0.000 0.260 295 H C -0.231 175.233 175.328 0.227 0.000 1.232 295 H CA -0.696 55.448 56.048 0.160 0.000 1.488 295 H CB -0.916 28.919 29.762 0.122 0.000 1.548 295 H HN 0.318 nan 8.280 nan 0.000 0.487 296 L N 1.336 122.630 121.223 0.118 0.000 2.476 296 L HA 0.643 4.983 4.340 -0.000 0.000 0.269 296 L C -1.265 175.643 176.870 0.063 0.000 0.965 296 L CA -1.096 53.795 54.840 0.085 0.000 0.845 296 L CB 2.110 44.188 42.059 0.032 0.000 1.259 296 L HN 0.312 nan 8.230 nan 0.000 0.403 297 R N 3.629 124.174 120.500 0.075 0.000 2.532 297 R HA 0.813 5.153 4.340 -0.000 0.000 0.295 297 R C -0.884 175.437 176.300 0.036 0.000 0.968 297 R CA -0.635 55.494 56.100 0.047 0.000 0.916 297 R CB 1.869 32.205 30.300 0.059 0.000 1.124 297 R HN 0.837 nan 8.270 nan 0.000 0.463 298 L N 0.000 121.228 121.223 0.009 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.848 54.840 0.013 0.000 0.813 298 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502