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 1jr3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIRLYPEQLR AQLNEGLRAA YLLLGNDPLL LQESQDAVRQ VAAAQGFEEH DATA SEQUENCE HTFSIDPNTD WNAIFSLCQA MSLFASRQTL LLLLPENGPN AAINEQLLTL DATA SEQUENCE TGLLHDDLLL IVRGNKLSKA QENAAWFTAL ANRSVQVTCQ TPEQAQLPRW DATA SEQUENCE VAARAKQLNL ELDDAANQVL CYCYEGNLLA LAQALERLSL LWPDGKLTLP DATA SEQUENCE RVEQAVNDAA HFTPFHWVDA LLMGKSKRAL HILQQLRLEG SEPVILLRTL DATA SEQUENCE QRELLLLVNL KRQSAHTPLR ALFDKHRVWQ NRRGMMGEAL NRLSQTQLRQ DATA SEQUENCE AVQLLTRTEL TLKQDYGQSV WAELEGLSLL LCHKPLAD 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 0.000 176.243 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.139 0.000 0.988 1 M CB 0.000 32.488 32.600 -0.187 0.000 1.302 2 I N 4.232 124.747 120.570 -0.092 0.000 2.680 2 I HA 0.063 4.233 4.170 -0.000 0.000 0.286 2 I C 0.560 176.637 176.117 -0.066 0.000 1.144 2 I CA 0.440 61.700 61.300 -0.067 0.000 1.370 2 I CB 0.093 38.061 38.000 -0.054 0.000 1.420 2 I HN 0.586 nan 8.210 nan 0.000 0.540 3 R N 6.945 127.403 120.500 -0.069 0.000 2.298 3 R HA 0.521 4.861 4.340 -0.000 0.000 0.310 3 R C -0.929 175.285 176.300 -0.143 0.000 1.068 3 R CA -0.468 55.578 56.100 -0.089 0.000 0.957 3 R CB 0.753 31.000 30.300 -0.088 0.000 1.003 3 R HN 0.435 nan 8.270 nan 0.000 0.454 4 L N 0.237 121.369 121.223 -0.151 0.000 2.568 4 L HA 0.512 4.852 4.340 -0.000 0.000 0.257 4 L C -1.324 175.446 176.870 -0.167 0.000 1.024 4 L CA -1.304 53.423 54.840 -0.188 0.000 0.854 4 L CB 0.273 42.305 42.059 -0.046 0.000 1.460 4 L HN 0.236 nan 8.230 nan 0.000 0.409 5 Y N 0.209 120.541 120.300 0.053 0.000 2.301 5 Y HA 0.468 5.018 4.550 -0.000 0.000 0.325 5 Y C -1.549 174.391 175.900 0.067 0.000 1.203 5 Y CA -1.768 56.367 58.100 0.060 0.000 1.255 5 Y CB 0.495 38.991 38.460 0.060 0.000 1.232 5 Y HN 0.525 nan 8.280 nan 0.000 0.501 6 P HA -0.227 nan 4.420 nan 0.000 0.218 6 P C 0.679 178.066 177.300 0.146 0.000 1.150 6 P CA 1.887 65.091 63.100 0.174 0.000 0.841 6 P CB 0.395 32.204 31.700 0.182 0.000 0.784 7 E N -0.777 119.520 120.200 0.162 0.000 2.107 7 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 7 E C 2.017 178.675 176.600 0.096 0.000 0.982 7 E CA 0.970 57.435 56.400 0.108 0.000 0.809 7 E CB -0.773 28.982 29.700 0.092 0.000 0.756 7 E HN 0.433 nan 8.360 nan 0.000 0.459 8 Q N 0.007 119.884 119.800 0.127 0.000 2.369 8 Q HA -0.054 4.286 4.340 -0.000 0.000 0.206 8 Q C 1.930 177.976 176.000 0.078 0.000 0.963 8 Q CA 0.350 56.213 55.803 0.099 0.000 0.894 8 Q CB -0.068 28.737 28.738 0.112 0.000 0.965 8 Q HN 0.191 nan 8.270 nan 0.000 0.475 9 L N 1.111 122.382 121.223 0.081 0.000 1.989 9 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 9 L C 2.366 179.263 176.870 0.045 0.000 1.071 9 L CA 1.833 56.715 54.840 0.070 0.000 0.749 9 L CB -0.305 41.788 42.059 0.057 0.000 0.890 9 L HN -0.002 nan 8.230 nan 0.000 0.431 10 R N -0.197 120.321 120.500 0.029 0.000 2.127 10 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 10 R C 2.085 178.398 176.300 0.021 0.000 1.134 10 R CA 1.594 57.702 56.100 0.014 0.000 0.975 10 R CB -0.787 29.518 30.300 0.008 0.000 0.865 10 R HN 0.563 nan 8.270 nan 0.000 0.447 11 A N -0.196 122.642 122.820 0.030 0.000 1.897 11 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 11 A C 2.056 179.661 177.584 0.035 0.000 1.181 11 A CA 1.219 53.273 52.037 0.030 0.000 0.620 11 A CB -0.540 18.479 19.000 0.031 0.000 0.821 11 A HN 0.383 nan 8.150 nan 0.000 0.443 12 Q N -0.421 119.407 119.800 0.047 0.000 2.046 12 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 12 Q C 1.938 177.979 176.000 0.068 0.000 0.975 12 Q CA 1.450 57.287 55.803 0.058 0.000 0.836 12 Q CB -0.440 28.345 28.738 0.077 0.000 0.896 12 Q HN 0.438 nan 8.270 nan 0.000 0.428 13 L N 1.967 123.231 121.223 0.068 0.000 2.263 13 L HA -0.189 4.151 4.340 -0.000 0.000 0.216 13 L C 1.805 178.698 176.870 0.038 0.000 1.111 13 L CA 1.480 56.353 54.840 0.054 0.000 0.773 13 L CB -0.674 41.383 42.059 -0.003 0.000 0.906 13 L HN 0.219 nan 8.230 nan 0.000 0.439 14 N N -0.718 118.001 118.700 0.032 0.000 2.216 14 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 14 N C 1.688 177.216 175.510 0.030 0.000 1.017 14 N CA 1.008 54.074 53.050 0.026 0.000 0.861 14 N CB 0.045 38.544 38.487 0.021 0.000 0.986 14 N HN 0.470 nan 8.380 nan 0.000 0.428 15 E N -0.630 119.590 120.200 0.034 0.000 2.028 15 E HA 0.117 4.467 4.350 -0.000 0.000 0.191 15 E C 0.626 177.248 176.600 0.037 0.000 0.988 15 E CA 0.866 57.285 56.400 0.031 0.000 0.799 15 E CB 0.049 29.766 29.700 0.029 0.000 0.755 15 E HN 0.250 nan 8.360 nan 0.000 0.447 16 G N 0.307 109.136 108.800 0.049 0.000 2.658 16 G HA2 0.344 4.304 3.960 -0.000 0.000 0.301 16 G HA3 0.344 4.304 3.960 -0.000 0.000 0.301 16 G C -1.800 173.153 174.900 0.087 0.000 1.481 16 G CA -1.001 44.133 45.100 0.057 0.000 0.931 16 G HN 0.034 nan 8.290 nan 0.000 0.573 17 L N 2.191 123.473 121.223 0.097 0.000 2.410 17 L HA 0.508 4.848 4.340 -0.000 0.000 0.273 17 L C 0.961 177.912 176.870 0.135 0.000 1.152 17 L CA -0.192 54.742 54.840 0.158 0.000 0.855 17 L CB 0.295 42.405 42.059 0.084 0.000 1.129 17 L HN 0.539 nan 8.230 nan 0.000 0.463 18 R N 3.057 123.641 120.500 0.141 0.000 2.527 18 R HA 0.469 4.809 4.340 -0.000 0.000 0.243 18 R C 0.927 177.184 176.300 -0.072 0.000 1.206 18 R CA 0.105 56.155 56.100 -0.083 0.000 1.134 18 R CB 0.308 30.409 30.300 -0.331 0.000 1.347 18 R HN 0.814 nan 8.270 nan 0.000 0.580 19 A N 0.425 123.173 122.820 -0.120 0.000 1.854 19 A HA 0.155 4.475 4.320 -0.000 0.000 0.214 19 A C 0.651 178.196 177.584 -0.067 0.000 1.192 19 A CA 1.730 53.729 52.037 -0.063 0.000 0.611 19 A CB -0.127 18.841 19.000 -0.053 0.000 0.832 19 A HN 0.638 nan 8.150 nan 0.000 0.442 20 A N -2.282 120.434 122.820 -0.174 0.000 2.515 20 A HA 0.673 4.993 4.320 -0.000 0.000 0.298 20 A C -1.663 175.740 177.584 -0.302 0.000 1.059 20 A CA -0.441 51.534 52.037 -0.105 0.000 0.698 20 A CB 0.768 19.752 19.000 -0.026 0.000 1.289 20 A HN 0.292 nan 8.150 nan 0.000 0.404 21 Y N 1.114 121.412 120.300 -0.004 0.000 2.326 21 Y HA 0.529 5.079 4.550 -0.000 0.000 0.329 21 Y C -0.303 175.617 175.900 0.033 0.000 0.973 21 Y CA -0.387 57.714 58.100 0.001 0.000 1.162 21 Y CB 1.883 40.335 38.460 -0.013 0.000 1.147 21 Y HN 0.539 nan 8.280 nan 0.000 0.456 22 L N 5.465 126.776 121.223 0.147 0.000 2.282 22 L HA 0.520 4.860 4.340 -0.000 0.000 0.288 22 L C -0.758 176.207 176.870 0.157 0.000 1.033 22 L CA -0.765 54.177 54.840 0.170 0.000 0.807 22 L CB 1.227 43.409 42.059 0.206 0.000 1.209 22 L HN 0.513 nan 8.230 nan 0.000 0.423 23 L N 5.798 127.104 121.223 0.137 0.000 2.297 23 L HA 0.468 4.808 4.340 -0.000 0.000 0.277 23 L C -0.644 176.286 176.870 0.099 0.000 1.040 23 L CA -0.240 54.664 54.840 0.107 0.000 0.867 23 L CB 0.694 42.800 42.059 0.079 0.000 1.244 23 L HN 0.484 nan 8.230 nan 0.000 0.433 24 L N 3.529 124.815 121.223 0.105 0.000 2.276 24 L HA 0.916 5.256 4.340 -0.000 0.000 0.286 24 L C 0.555 177.465 176.870 0.067 0.000 1.024 24 L CA -0.235 54.663 54.840 0.097 0.000 0.826 24 L CB 1.355 43.489 42.059 0.125 0.000 1.211 24 L HN 0.706 nan 8.230 nan 0.000 0.422 25 G N 2.089 110.918 108.800 0.048 0.000 2.321 25 G HA2 0.081 4.041 3.960 -0.000 0.000 0.296 25 G HA3 0.081 4.041 3.960 -0.000 0.000 0.296 25 G C -0.473 174.433 174.900 0.010 0.000 1.287 25 G CA -0.168 44.949 45.100 0.028 0.000 0.846 25 G HN 0.482 nan 8.290 nan 0.000 0.508 26 N N -0.747 117.949 118.700 -0.007 0.000 2.227 26 N HA 0.135 4.875 4.740 -0.000 0.000 0.196 26 N C -0.193 175.297 175.510 -0.034 0.000 1.142 26 N CA 0.179 53.218 53.050 -0.019 0.000 0.887 26 N CB 0.564 39.036 38.487 -0.024 0.000 1.022 26 N HN 0.350 nan 8.380 nan 0.000 0.500 27 D N 1.787 122.160 120.400 -0.046 0.000 2.339 27 D HA 0.209 4.849 4.640 -0.000 0.000 0.256 27 D C -1.540 174.733 176.300 -0.045 0.000 1.214 27 D CA -2.021 51.937 54.000 -0.069 0.000 0.877 27 D CB 1.672 42.404 40.800 -0.114 0.000 1.111 27 D HN 0.008 nan 8.370 nan 0.000 0.478 28 P HA -0.143 nan 4.420 nan 0.000 0.215 28 P C 1.522 178.810 177.300 -0.020 0.000 1.153 28 P CA 0.522 63.607 63.100 -0.026 0.000 0.853 28 P CB 0.264 31.949 31.700 -0.025 0.000 0.788 29 L N -1.166 120.041 121.223 -0.027 0.000 2.005 29 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 29 L C 2.262 179.145 176.870 0.021 0.000 1.072 29 L CA 1.663 56.505 54.840 0.003 0.000 0.744 29 L CB -1.157 40.913 42.059 0.019 0.000 0.895 29 L HN -0.148 nan 8.230 nan 0.000 0.433 30 L N -1.034 120.191 121.223 0.005 0.000 2.013 30 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 30 L C 2.584 179.474 176.870 0.033 0.000 1.073 30 L CA 1.610 56.470 54.840 0.034 0.000 0.753 30 L CB -0.737 41.326 42.059 0.007 0.000 0.890 30 L HN 0.346 nan 8.230 nan 0.000 0.432 31 L N -0.882 120.350 121.223 0.015 0.000 1.990 31 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 31 L C 2.927 179.802 176.870 0.008 0.000 1.072 31 L CA 1.410 56.259 54.840 0.016 0.000 0.755 31 L CB -0.621 41.443 42.059 0.008 0.000 0.889 31 L HN 0.391 nan 8.230 nan 0.000 0.432 32 Q N -0.038 119.763 119.800 0.002 0.000 2.061 32 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 32 Q C 2.083 178.079 176.000 -0.006 0.000 0.984 32 Q CA 1.697 57.496 55.803 -0.006 0.000 0.846 32 Q CB -0.203 28.532 28.738 -0.006 0.000 0.902 32 Q HN 0.618 nan 8.270 nan 0.000 0.421 33 E N 0.105 120.312 120.200 0.012 0.000 2.077 33 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 33 E C 2.172 178.772 176.600 -0.001 0.000 0.989 33 E CA 1.126 57.534 56.400 0.014 0.000 0.800 33 E CB 0.017 29.744 29.700 0.046 0.000 0.746 33 E HN 0.196 nan 8.360 nan 0.000 0.452 34 S N 1.231 116.936 115.700 0.008 0.000 2.368 34 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 34 S C 2.041 176.609 174.600 -0.053 0.000 1.029 34 S CA 1.142 59.338 58.200 -0.007 0.000 0.988 34 S CB -0.241 62.974 63.200 0.025 0.000 0.838 34 S HN 0.269 nan 8.310 nan 0.000 0.462 35 Q N 1.022 120.797 119.800 -0.042 0.000 2.030 35 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 35 Q C 1.253 177.196 176.000 -0.096 0.000 0.986 35 Q CA 1.829 57.591 55.803 -0.067 0.000 0.843 35 Q CB -0.187 28.524 28.738 -0.045 0.000 0.904 35 Q HN 0.383 nan 8.270 nan 0.000 0.420 36 D N 0.059 120.416 120.400 -0.073 0.000 2.144 36 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 36 D C 1.687 177.936 176.300 -0.085 0.000 0.984 36 D CA 1.344 55.299 54.000 -0.076 0.000 0.834 36 D CB -0.316 40.455 40.800 -0.049 0.000 0.955 36 D HN 0.423 nan 8.370 nan 0.000 0.465 37 A N 0.535 123.305 122.820 -0.083 0.000 1.933 37 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 37 A C 2.506 179.997 177.584 -0.155 0.000 1.175 37 A CA 1.170 53.151 52.037 -0.093 0.000 0.628 37 A CB -0.664 18.293 19.000 -0.071 0.000 0.814 37 A HN 0.142 nan 8.150 nan 0.000 0.444 38 V N -0.129 119.647 119.914 -0.229 0.000 2.229 38 V HA -0.256 3.864 4.120 -0.000 0.000 0.243 38 V C 2.612 178.559 176.094 -0.245 0.000 1.042 38 V CA 2.221 64.302 62.300 -0.364 0.000 1.000 38 V CB -0.839 30.692 31.823 -0.487 0.000 0.637 38 V HN 0.516 nan 8.190 nan 0.000 0.446 39 R N -0.316 120.072 120.500 -0.186 0.000 2.091 39 R HA -0.224 4.116 4.340 -0.000 0.000 0.238 39 R C 2.482 178.741 176.300 -0.067 0.000 1.136 39 R CA 1.727 57.748 56.100 -0.131 0.000 0.959 39 R CB -0.478 29.706 30.300 -0.194 0.000 0.856 39 R HN 0.525 nan 8.270 nan 0.000 0.437 40 Q N 0.865 120.622 119.800 -0.071 0.000 2.135 40 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 40 Q C 1.899 177.889 176.000 -0.017 0.000 0.981 40 Q CA 1.552 57.336 55.803 -0.032 0.000 0.856 40 Q CB 0.034 28.750 28.738 -0.036 0.000 0.902 40 Q HN 0.234 nan 8.270 nan 0.000 0.425 41 V N 0.774 120.657 119.914 -0.051 0.000 2.591 41 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 41 V C 2.338 178.424 176.094 -0.013 0.000 1.053 41 V CA 1.367 63.644 62.300 -0.037 0.000 1.068 41 V CB -0.583 31.197 31.823 -0.072 0.000 0.689 41 V HN 0.435 nan 8.190 nan 0.000 0.462 42 A N 0.132 122.923 122.820 -0.048 0.000 1.854 42 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 42 A C 2.385 180.093 177.584 0.206 0.000 1.192 42 A CA 1.553 53.566 52.037 -0.040 0.000 0.611 42 A CB -0.885 17.954 19.000 -0.268 0.000 0.832 42 A HN 0.537 nan 8.150 nan 0.000 0.442 43 A N -0.235 122.704 122.820 0.199 0.000 2.131 43 A HA 0.142 4.462 4.320 -0.000 0.000 0.220 43 A C 2.270 179.945 177.584 0.151 0.000 1.158 43 A CA 1.923 54.092 52.037 0.220 0.000 0.665 43 A CB -0.750 18.378 19.000 0.214 0.000 0.795 43 A HN 1.018 nan 8.150 nan 0.000 0.460 44 A N -1.153 121.740 122.820 0.122 0.000 1.968 44 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 44 A C 2.134 179.783 177.584 0.107 0.000 1.169 44 A CA 1.318 53.409 52.037 0.089 0.000 0.638 44 A CB -0.262 18.775 19.000 0.062 0.000 0.812 44 A HN 0.520 nan 8.150 nan 0.000 0.446 45 Q N -1.101 118.804 119.800 0.175 0.000 1.946 45 Q HA 0.075 4.415 4.340 -0.000 0.000 0.199 45 Q C 1.467 177.534 176.000 0.112 0.000 0.979 45 Q CA 1.752 57.671 55.803 0.193 0.000 0.834 45 Q CB -0.485 28.487 28.738 0.390 0.000 0.899 45 Q HN 0.776 nan 8.270 nan 0.000 0.431 46 G N -1.062 107.807 108.800 0.116 0.000 4.755 46 G HA2 0.031 3.991 3.960 -0.000 0.000 0.220 46 G HA3 0.031 3.991 3.960 -0.000 0.000 0.220 46 G C -0.702 174.103 174.900 -0.158 0.000 0.675 46 G CA -0.661 44.406 45.100 -0.054 0.000 1.040 46 G HN 0.096 nan 8.290 nan 0.000 0.727 47 F N 3.268 123.204 119.950 -0.022 0.000 2.651 47 F HA 0.238 4.765 4.527 -0.000 0.000 0.347 47 F C 1.879 177.533 175.800 -0.245 0.000 1.284 47 F CA 0.215 58.162 58.000 -0.088 0.000 1.175 47 F CB 0.455 39.435 39.000 -0.033 0.000 1.542 47 F HN 0.466 nan 8.300 nan 0.000 0.661 48 E N 0.103 120.226 120.200 -0.128 0.000 2.016 48 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 48 E C 0.189 176.588 176.600 -0.335 0.000 0.985 48 E CA 0.521 56.826 56.400 -0.157 0.000 0.802 48 E CB -0.162 29.512 29.700 -0.044 0.000 0.762 48 E HN 0.246 nan 8.360 nan 0.000 0.448 49 E N 1.255 121.282 120.200 -0.288 0.000 2.354 49 E HA 0.168 4.518 4.350 -0.000 0.000 0.269 49 E C -0.473 175.839 176.600 -0.479 0.000 1.036 49 E CA 0.138 56.297 56.400 -0.402 0.000 0.876 49 E CB 0.758 30.078 29.700 -0.634 0.000 1.009 49 E HN 0.323 nan 8.360 nan 0.000 0.416 50 H N 1.462 120.441 119.070 -0.153 0.000 2.806 50 H HA 0.448 5.004 4.556 -0.000 0.000 0.367 50 H C -0.465 174.874 175.328 0.018 0.000 1.136 50 H CA -0.366 55.652 56.048 -0.049 0.000 1.178 50 H CB 1.367 31.139 29.762 0.018 0.000 1.718 50 H HN 0.535 nan 8.280 nan 0.000 0.540 51 H N 0.171 119.314 119.070 0.121 0.000 2.980 51 H HA 0.457 5.013 4.556 -0.000 0.000 0.367 51 H C -0.574 174.798 175.328 0.073 0.000 1.206 51 H CA -0.938 55.148 56.048 0.065 0.000 1.126 51 H CB 2.821 32.599 29.762 0.026 0.000 1.838 51 H HN 0.661 nan 8.280 nan 0.000 0.552 52 T N -0.203 114.459 114.554 0.179 0.000 3.032 52 T HA 0.475 4.825 4.350 -0.000 0.000 0.312 52 T C -1.546 173.237 174.700 0.139 0.000 1.078 52 T CA -0.766 61.407 62.100 0.120 0.000 1.028 52 T CB 1.183 70.085 68.868 0.058 0.000 1.091 52 T HN 0.367 nan 8.240 nan 0.000 0.457 53 F N 3.031 122.959 119.950 -0.037 0.000 2.557 53 F HA 0.628 5.155 4.527 -0.000 0.000 0.316 53 F C -0.559 175.197 175.800 -0.074 0.000 1.141 53 F CA -0.546 57.415 58.000 -0.065 0.000 0.922 53 F CB 2.147 41.107 39.000 -0.066 0.000 1.194 53 F HN 0.780 nan 8.300 nan 0.000 0.443 54 S N 6.708 122.016 115.700 -0.654 0.000 2.438 54 S HA 0.643 5.113 4.470 -0.000 0.000 0.293 54 S C -0.430 173.770 174.600 -0.667 0.000 1.141 54 S CA -0.645 57.255 58.200 -0.499 0.000 1.080 54 S CB 0.932 63.935 63.200 -0.328 0.000 0.978 54 S HN 0.521 nan 8.310 nan 0.000 0.479 55 I N 3.101 123.444 120.570 -0.378 0.000 2.371 55 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 55 I C 0.144 176.122 176.117 -0.232 0.000 1.028 55 I CA -0.095 61.035 61.300 -0.284 0.000 1.345 55 I CB 0.633 38.525 38.000 -0.180 0.000 1.407 55 I HN 0.529 nan 8.210 nan 0.000 0.501 56 D N 7.074 127.343 120.400 -0.219 0.000 2.423 56 D HA 0.342 4.982 4.640 -0.000 0.000 0.235 56 D C -1.985 174.227 176.300 -0.147 0.000 1.011 56 D CA -1.653 52.248 54.000 -0.166 0.000 0.963 56 D CB 2.351 43.056 40.800 -0.159 0.000 1.349 56 D HN 0.131 nan 8.370 nan 0.000 0.508 57 P HA 0.090 nan 4.420 nan 0.000 0.241 57 P C 0.596 177.836 177.300 -0.099 0.000 1.191 57 P CA 0.576 63.616 63.100 -0.100 0.000 0.771 57 P CB 0.453 32.112 31.700 -0.068 0.000 0.929 58 N N -1.596 117.044 118.700 -0.100 0.000 2.392 58 N HA 0.012 4.752 4.740 -0.000 0.000 0.177 58 N C 0.413 175.864 175.510 -0.098 0.000 1.066 58 N CA 0.643 53.642 53.050 -0.085 0.000 0.895 58 N CB -0.521 37.922 38.487 -0.073 0.000 0.988 58 N HN 0.096 nan 8.380 nan 0.000 0.457 59 T N 2.240 116.714 114.554 -0.133 0.000 2.928 59 T HA 0.006 4.356 4.350 -0.000 0.000 0.305 59 T C 0.212 174.822 174.700 -0.151 0.000 1.035 59 T CA 0.144 62.167 62.100 -0.127 0.000 1.145 59 T CB 0.928 69.714 68.868 -0.136 0.000 0.963 59 T HN 0.029 nan 8.240 nan 0.000 0.545 60 D N 1.082 121.429 120.400 -0.088 0.000 2.362 60 D HA 0.029 4.669 4.640 -0.000 0.000 0.242 60 D C 0.588 176.802 176.300 -0.143 0.000 1.132 60 D CA -0.108 53.851 54.000 -0.068 0.000 0.907 60 D CB 0.942 41.751 40.800 0.015 0.000 1.195 60 D HN 0.700 nan 8.370 nan 0.000 0.429 61 W N 0.996 122.204 121.300 -0.152 0.000 2.425 61 W HA -0.128 4.532 4.660 -0.000 0.000 0.277 61 W C 2.125 178.366 176.519 -0.463 0.000 1.231 61 W CA 0.074 57.187 57.345 -0.388 0.000 1.248 61 W CB 0.050 29.321 29.460 -0.314 0.000 1.117 61 W HN 0.417 nan 8.180 nan 0.000 0.568 62 N N 0.309 119.069 118.700 0.101 0.000 2.309 62 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 62 N C 1.590 177.149 175.510 0.081 0.000 1.018 62 N CA 1.586 54.731 53.050 0.158 0.000 0.876 62 N CB -0.365 38.216 38.487 0.157 0.000 0.972 62 N HN 0.076 nan 8.380 nan 0.000 0.434 63 A N -0.201 122.627 122.820 0.015 0.000 1.930 63 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 63 A C 2.157 179.674 177.584 -0.112 0.000 1.176 63 A CA 0.570 52.622 52.037 0.025 0.000 0.632 63 A CB -0.395 18.689 19.000 0.139 0.000 0.819 63 A HN 0.229 nan 8.150 nan 0.000 0.445 64 I N -1.086 119.364 120.570 -0.201 0.000 2.179 64 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 64 I C 2.130 178.187 176.117 -0.101 0.000 1.088 64 I CA 1.328 62.456 61.300 -0.286 0.000 1.357 64 I CB -0.419 37.349 38.000 -0.387 0.000 1.051 64 I HN 0.304 nan 8.210 nan 0.000 0.409 65 F N -0.163 119.848 119.950 0.102 0.000 2.146 65 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 65 F C 2.918 178.728 175.800 0.016 0.000 1.096 65 F CA 1.391 59.439 58.000 0.080 0.000 1.275 65 F CB -1.572 37.491 39.000 0.105 0.000 1.008 65 F HN 0.050 nan 8.300 nan 0.000 0.480 66 S N 0.234 116.037 115.700 0.172 0.000 2.383 66 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 66 S C 2.141 176.744 174.600 0.005 0.000 1.030 66 S CA 1.180 59.428 58.200 0.080 0.000 1.002 66 S CB -0.558 62.674 63.200 0.053 0.000 0.829 66 S HN 0.273 nan 8.310 nan 0.000 0.467 67 L N 1.376 122.539 121.223 -0.101 0.000 2.027 67 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 67 L C 2.547 179.383 176.870 -0.056 0.000 1.074 67 L CA 1.851 56.577 54.840 -0.190 0.000 0.745 67 L CB -1.170 40.574 42.059 -0.525 0.000 0.898 67 L HN 0.448 nan 8.230 nan 0.000 0.433 68 C N -0.343 118.961 119.300 0.006 0.000 2.401 68 C HA -0.221 4.239 4.460 -0.000 0.000 0.276 68 C C 2.731 177.771 174.990 0.083 0.000 1.233 68 C CA 1.176 60.240 59.018 0.076 0.000 1.753 68 C CB -1.081 26.753 27.740 0.158 0.000 2.029 68 C HN 0.620 nan 8.230 nan 0.000 0.478 69 Q N 0.383 120.232 119.800 0.081 0.000 2.084 69 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 69 Q C 2.550 178.599 176.000 0.081 0.000 0.978 69 Q CA 1.718 57.566 55.803 0.074 0.000 0.844 69 Q CB -0.334 28.444 28.738 0.067 0.000 0.898 69 Q HN 0.775 nan 8.270 nan 0.000 0.426 70 A N 0.997 123.859 122.820 0.071 0.000 1.858 70 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 70 A C 2.068 179.736 177.584 0.140 0.000 1.190 70 A CA 1.492 53.584 52.037 0.093 0.000 0.617 70 A CB -0.388 18.648 19.000 0.059 0.000 0.827 70 A HN 0.231 nan 8.150 nan 0.000 0.443 71 M N 0.893 120.571 119.600 0.130 0.000 2.132 71 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 71 M C 2.441 178.862 176.300 0.202 0.000 1.065 71 M CA 2.074 57.474 55.300 0.166 0.000 1.122 71 M CB -1.894 30.787 32.600 0.135 0.000 1.365 71 M HN 0.647 nan 8.290 nan 0.000 0.411 72 S N 0.400 116.192 115.700 0.152 0.000 2.406 72 S HA -0.014 4.456 4.470 -0.000 0.000 0.228 72 S C 1.897 176.562 174.600 0.108 0.000 1.020 72 S CA 0.767 59.042 58.200 0.126 0.000 0.965 72 S CB -0.788 62.463 63.200 0.085 0.000 0.798 72 S HN 0.528 nan 8.310 nan 0.000 0.488 73 L N -0.104 121.192 121.223 0.122 0.000 2.591 73 L HA 0.390 4.730 4.340 -0.000 0.000 0.228 73 L C 0.470 177.423 176.870 0.139 0.000 1.133 73 L CA -0.171 54.729 54.840 0.101 0.000 0.880 73 L CB -0.283 41.829 42.059 0.088 0.000 1.033 73 L HN 0.261 nan 8.230 nan 0.000 0.450 74 F N 0.657 120.627 119.950 0.034 0.000 2.420 74 F HA 0.368 4.895 4.527 -0.000 0.000 0.352 74 F C 1.207 177.017 175.800 0.017 0.000 1.108 74 F CA -0.826 57.187 58.000 0.021 0.000 1.162 74 F CB 1.299 40.309 39.000 0.017 0.000 1.118 74 F HN -0.133 nan 8.300 nan 0.000 0.510 75 A N 3.736 126.158 122.820 -0.664 0.000 2.066 75 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 75 A C 0.990 178.278 177.584 -0.493 0.000 1.157 75 A CA 1.180 52.928 52.037 -0.483 0.000 0.670 75 A CB -0.685 18.103 19.000 -0.354 0.000 0.804 75 A HN 0.708 nan 8.150 nan 0.000 0.453 76 S N -1.433 113.768 115.700 -0.832 0.000 2.806 76 S HA 0.593 5.063 4.470 -0.000 0.000 0.315 76 S C -0.282 174.224 174.600 -0.157 0.000 1.127 76 S CA -0.960 56.999 58.200 -0.400 0.000 0.918 76 S CB 0.567 63.557 63.200 -0.350 0.000 1.240 76 S HN 0.329 nan 8.310 nan 0.000 0.552 77 R N 1.763 122.109 120.500 -0.257 0.000 2.486 77 R HA 0.070 4.410 4.340 -0.000 0.000 0.304 77 R C 0.221 176.415 176.300 -0.178 0.000 0.913 77 R CA 0.498 56.288 56.100 -0.517 0.000 1.124 77 R CB -0.505 29.113 30.300 -1.137 0.000 0.891 77 R HN 0.780 nan 8.270 nan 0.000 0.410 78 Q N 0.567 120.420 119.800 0.088 0.000 2.565 78 Q HA 0.548 4.888 4.340 -0.000 0.000 0.294 78 Q C -1.280 174.923 176.000 0.339 0.000 1.005 78 Q CA -1.083 54.828 55.803 0.180 0.000 0.771 78 Q CB 2.124 30.904 28.738 0.070 0.000 1.486 78 Q HN 0.329 nan 8.270 nan 0.000 0.422 79 T N 1.137 115.791 114.554 0.167 0.000 2.907 79 T HA 0.673 5.023 4.350 -0.000 0.000 0.292 79 T C -1.581 173.191 174.700 0.121 0.000 1.043 79 T CA -0.649 61.553 62.100 0.171 0.000 1.003 79 T CB 1.431 70.469 68.868 0.283 0.000 1.084 79 T HN 0.509 nan 8.240 nan 0.000 0.483 80 L N 2.951 124.245 121.223 0.117 0.000 2.438 80 L HA 0.744 5.084 4.340 -0.000 0.000 0.270 80 L C -1.852 175.085 176.870 0.111 0.000 0.972 80 L CA -0.921 53.999 54.840 0.134 0.000 0.831 80 L CB 1.711 43.841 42.059 0.119 0.000 1.273 80 L HN 0.585 nan 8.230 nan 0.000 0.405 81 L N 5.635 126.928 121.223 0.118 0.000 2.294 81 L HA 0.601 4.940 4.340 -0.000 0.000 0.283 81 L C -1.485 175.434 176.870 0.082 0.000 1.015 81 L CA -0.205 54.685 54.840 0.082 0.000 0.831 81 L CB 1.137 43.231 42.059 0.058 0.000 1.217 81 L HN 0.558 nan 8.230 nan 0.000 0.420 82 L N 6.076 127.337 121.223 0.063 0.000 2.281 82 L HA 0.383 4.723 4.340 -0.000 0.000 0.285 82 L C -0.379 176.487 176.870 -0.007 0.000 1.074 82 L CA 0.233 55.098 54.840 0.042 0.000 0.817 82 L CB 1.138 43.199 42.059 0.003 0.000 1.168 82 L HN 0.527 nan 8.230 nan 0.000 0.434 83 L N 5.038 126.238 121.223 -0.039 0.000 2.259 83 L HA 0.299 4.639 4.340 -0.000 0.000 0.288 83 L C -0.228 176.586 176.870 -0.093 0.000 1.051 83 L CA -0.893 53.910 54.840 -0.061 0.000 0.824 83 L CB 0.918 42.930 42.059 -0.080 0.000 1.206 83 L HN 0.333 nan 8.230 nan 0.000 0.429 84 L N 5.873 127.051 121.223 -0.075 0.000 2.467 84 L HA 0.288 4.628 4.340 -0.000 0.000 0.270 84 L C -1.748 175.075 176.870 -0.079 0.000 1.205 84 L CA -1.135 53.651 54.840 -0.090 0.000 0.828 84 L CB -0.197 41.830 42.059 -0.054 0.000 1.101 84 L HN 0.311 nan 8.230 nan 0.000 0.479 85 P HA 0.062 nan 4.420 nan 0.000 0.271 85 P C 0.338 177.610 177.300 -0.047 0.000 1.233 85 P CA -0.205 62.850 63.100 -0.075 0.000 0.789 85 P CB 0.458 32.112 31.700 -0.076 0.000 0.951 86 E N 0.483 120.657 120.200 -0.043 0.000 2.077 86 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 86 E C 1.318 177.907 176.600 -0.018 0.000 0.989 86 E CA 1.145 57.528 56.400 -0.028 0.000 0.800 86 E CB -0.279 29.404 29.700 -0.027 0.000 0.746 86 E HN 0.414 nan 8.360 nan 0.000 0.452 87 N N -0.028 118.660 118.700 -0.020 0.000 2.300 87 N HA 0.001 4.741 4.740 -0.000 0.000 0.179 87 N C 0.789 176.297 175.510 -0.003 0.000 1.016 87 N CA 1.188 54.231 53.050 -0.011 0.000 0.876 87 N CB 0.666 39.145 38.487 -0.014 0.000 0.979 87 N HN 0.205 nan 8.380 nan 0.000 0.432 88 G N 0.544 109.340 108.800 -0.007 0.000 2.406 88 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.680 88 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.680 88 G C -3.090 171.811 174.900 0.002 0.000 1.338 88 G CA -1.016 44.090 45.100 0.010 0.000 0.941 88 G HN -0.074 nan 8.290 nan 0.000 0.633 89 P HA 0.193 nan 4.420 nan 0.000 0.267 89 P C -0.078 177.239 177.300 0.028 0.000 1.209 89 P CA -0.014 63.087 63.100 0.002 0.000 0.763 89 P CB 0.652 32.369 31.700 0.028 0.000 0.816 90 N N 2.587 121.286 118.700 -0.001 0.000 2.431 90 N HA 0.203 4.943 4.740 -0.000 0.000 0.289 90 N C 1.331 176.861 175.510 0.032 0.000 1.277 90 N CA -0.388 52.668 53.050 0.011 0.000 0.972 90 N CB -0.648 37.834 38.487 -0.009 0.000 1.143 90 N HN 0.280 nan 8.380 nan 0.000 0.578 91 A N -0.437 122.405 122.820 0.036 0.000 1.883 91 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 91 A C 2.187 179.810 177.584 0.065 0.000 1.186 91 A CA 2.722 54.794 52.037 0.057 0.000 0.624 91 A CB -1.587 17.443 19.000 0.051 0.000 0.822 91 A HN 0.866 nan 8.150 nan 0.000 0.444 92 A N -0.307 122.535 122.820 0.036 0.000 1.873 92 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 92 A C 2.133 179.694 177.584 -0.040 0.000 1.186 92 A CA 1.383 53.436 52.037 0.027 0.000 0.616 92 A CB -0.601 18.392 19.000 -0.011 0.000 0.823 92 A HN 0.484 nan 8.150 nan 0.000 0.442 93 I N 0.487 121.007 120.570 -0.083 0.000 2.194 93 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 93 I C 1.914 177.965 176.117 -0.109 0.000 1.093 93 I CA 1.279 62.488 61.300 -0.151 0.000 1.355 93 I CB -0.526 37.385 38.000 -0.148 0.000 1.046 93 I HN 0.365 nan 8.210 nan 0.000 0.413 94 N N 0.751 119.466 118.700 0.026 0.000 2.247 94 N HA -0.227 4.513 4.740 -0.000 0.000 0.189 94 N C 1.597 177.230 175.510 0.205 0.000 1.009 94 N CA 1.463 54.631 53.050 0.197 0.000 0.872 94 N CB -0.218 38.440 38.487 0.286 0.000 0.980 94 N HN 0.583 nan 8.380 nan 0.000 0.436 95 E N 0.699 120.992 120.200 0.155 0.000 2.060 95 E HA -0.046 4.304 4.350 -0.000 0.000 0.189 95 E C 1.898 178.646 176.600 0.246 0.000 0.974 95 E CA 0.424 56.983 56.400 0.265 0.000 0.808 95 E CB -0.049 29.898 29.700 0.411 0.000 0.768 95 E HN 0.407 nan 8.360 nan 0.000 0.453 96 Q N 0.358 120.108 119.800 -0.083 0.000 2.170 96 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 96 Q C 2.043 177.967 176.000 -0.127 0.000 0.976 96 Q CA 0.867 56.459 55.803 -0.351 0.000 0.858 96 Q CB 0.023 28.335 28.738 -0.709 0.000 0.907 96 Q HN 0.135 nan 8.270 nan 0.000 0.433 97 L N 0.396 121.532 121.223 -0.146 0.000 2.044 97 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 97 L C 2.078 178.983 176.870 0.059 0.000 1.075 97 L CA 1.330 56.059 54.840 -0.184 0.000 0.747 97 L CB -0.872 40.810 42.059 -0.628 0.000 0.903 97 L HN 0.315 nan 8.230 nan 0.000 0.435 98 L N -0.738 120.599 121.223 0.189 0.000 2.042 98 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 98 L C 2.211 179.212 176.870 0.218 0.000 1.076 98 L CA 2.102 57.100 54.840 0.263 0.000 0.749 98 L CB -0.817 41.407 42.059 0.275 0.000 0.893 98 L HN 0.339 nan 8.230 nan 0.000 0.432 99 T N 0.530 115.229 114.554 0.241 0.000 2.788 99 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 99 T C 2.055 176.869 174.700 0.190 0.000 1.044 99 T CA 1.191 63.449 62.100 0.263 0.000 1.139 99 T CB -0.101 69.023 68.868 0.427 0.000 0.867 99 T HN 0.298 nan 8.240 nan 0.000 0.454 100 L N 0.380 121.681 121.223 0.130 0.000 2.109 100 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 100 L C 2.925 179.859 176.870 0.107 0.000 1.086 100 L CA 1.088 55.980 54.840 0.086 0.000 0.760 100 L CB -1.029 41.041 42.059 0.019 0.000 0.910 100 L HN 0.250 nan 8.230 nan 0.000 0.437 101 T N -0.207 114.427 114.554 0.132 0.000 2.897 101 T HA -0.109 4.241 4.350 -0.000 0.000 0.271 101 T C 1.381 176.157 174.700 0.128 0.000 1.084 101 T CA 1.283 63.471 62.100 0.146 0.000 1.123 101 T CB -0.226 68.767 68.868 0.208 0.000 0.865 101 T HN 0.516 nan 8.240 nan 0.000 0.496 102 G N 0.203 109.082 108.800 0.130 0.000 3.383 102 G HA2 0.284 4.244 3.960 -0.000 0.000 0.251 102 G HA3 0.284 4.244 3.960 -0.000 0.000 0.251 102 G C 0.765 175.737 174.900 0.120 0.000 1.203 102 G CA -0.178 44.992 45.100 0.117 0.000 0.852 102 G HN 0.452 nan 8.290 nan 0.000 0.531 103 L N 0.173 121.474 121.223 0.130 0.000 2.906 103 L HA 0.546 4.886 4.340 -0.000 0.000 0.255 103 L C 0.681 177.672 176.870 0.202 0.000 1.166 103 L CA -0.307 54.622 54.840 0.149 0.000 0.977 103 L CB -0.190 41.946 42.059 0.129 0.000 1.313 103 L HN -0.017 nan 8.230 nan 0.000 0.549 104 L N 0.980 122.308 121.223 0.175 0.000 2.468 104 L HA 0.420 4.760 4.340 -0.000 0.000 0.254 104 L C 0.082 177.123 176.870 0.284 0.000 1.171 104 L CA -0.466 54.473 54.840 0.166 0.000 0.809 104 L CB 0.568 42.686 42.059 0.099 0.000 1.155 104 L HN 0.350 nan 8.230 nan 0.000 0.473 105 H N -1.792 117.324 119.070 0.077 0.000 2.866 105 H HA 0.032 4.588 4.556 -0.000 0.000 0.259 105 H C -0.797 174.587 175.328 0.094 0.000 1.442 105 H CA -0.664 55.426 56.048 0.070 0.000 1.156 105 H CB 0.233 30.030 29.762 0.058 0.000 1.785 105 H HN 0.512 nan 8.280 nan 0.000 0.456 106 D N 0.296 120.796 120.400 0.166 0.000 2.182 106 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 106 D C 0.362 176.724 176.300 0.105 0.000 0.986 106 D CA 1.526 55.595 54.000 0.115 0.000 0.847 106 D CB -0.087 40.792 40.800 0.133 0.000 0.942 106 D HN 0.392 nan 8.370 nan 0.000 0.467 107 D N -0.108 120.293 120.400 0.000 0.000 2.395 107 D HA 0.155 4.795 4.640 -0.000 0.000 0.226 107 D C 0.079 176.309 176.300 -0.116 0.000 1.146 107 D CA -0.020 53.969 54.000 -0.019 0.000 0.830 107 D CB 0.359 41.186 40.800 0.044 0.000 0.958 107 D HN 0.154 nan 8.370 nan 0.000 0.501 108 L N 1.292 122.360 121.223 -0.259 0.000 2.514 108 L HA 0.301 4.641 4.340 -0.000 0.000 0.257 108 L C -1.093 175.780 176.870 0.004 0.000 1.101 108 L CA -0.423 54.350 54.840 -0.111 0.000 0.911 108 L CB 1.226 43.103 42.059 -0.303 0.000 1.162 108 L HN -0.159 nan 8.230 nan 0.000 0.477 109 L N 3.955 125.230 121.223 0.087 0.000 2.360 109 L HA 0.261 4.601 4.340 -0.000 0.000 0.276 109 L C -0.504 176.384 176.870 0.030 0.000 1.121 109 L CA -0.256 54.572 54.840 -0.020 0.000 0.845 109 L CB 1.300 43.203 42.059 -0.260 0.000 1.143 109 L HN 0.507 nan 8.230 nan 0.000 0.452 110 L N 6.717 127.972 121.223 0.054 0.000 2.322 110 L HA 0.607 4.947 4.340 -0.000 0.000 0.279 110 L C -0.799 176.133 176.870 0.103 0.000 1.036 110 L CA 0.043 54.927 54.840 0.075 0.000 0.807 110 L CB 1.438 43.541 42.059 0.073 0.000 1.226 110 L HN 0.419 nan 8.230 nan 0.000 0.433 111 I N 5.478 126.106 120.570 0.097 0.000 2.512 111 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 111 I C -1.083 175.087 176.117 0.088 0.000 1.069 111 I CA -0.746 60.620 61.300 0.109 0.000 1.056 111 I CB 2.061 40.104 38.000 0.071 0.000 1.229 111 I HN 0.282 nan 8.210 nan 0.000 0.429 112 V N 6.205 126.182 119.914 0.104 0.000 2.581 112 V HA 0.662 4.782 4.120 -0.000 0.000 0.303 112 V C -0.328 175.817 176.094 0.086 0.000 1.041 112 V CA -0.640 61.707 62.300 0.079 0.000 0.907 112 V CB 2.245 34.130 31.823 0.103 0.000 0.994 112 V HN 0.878 nan 8.190 nan 0.000 0.442 113 R N 2.381 122.911 120.500 0.051 0.000 2.548 113 R HA 0.838 5.178 4.340 -0.000 0.000 0.280 113 R C -0.543 175.776 176.300 0.032 0.000 1.061 113 R CA -0.120 56.011 56.100 0.052 0.000 0.915 113 R CB 2.058 32.379 30.300 0.036 0.000 1.210 113 R HN 1.016 nan 8.270 nan 0.000 0.442 114 G N 1.623 110.451 108.800 0.047 0.000 2.489 114 G HA2 0.228 4.188 3.960 -0.000 0.000 0.305 114 G HA3 0.228 4.188 3.960 -0.000 0.000 0.305 114 G C -1.484 173.441 174.900 0.042 0.000 1.311 114 G CA -0.859 44.260 45.100 0.031 0.000 0.813 114 G HN 0.750 nan 8.290 nan 0.000 0.480 115 N N -0.042 118.677 118.700 0.031 0.000 2.322 115 N HA 0.356 5.096 4.740 -0.000 0.000 0.270 115 N C 0.293 175.831 175.510 0.047 0.000 1.286 115 N CA -0.466 52.602 53.050 0.031 0.000 0.948 115 N CB 0.197 38.694 38.487 0.016 0.000 1.164 115 N HN 0.853 nan 8.380 nan 0.000 0.551 116 K N -0.142 120.279 120.400 0.035 0.000 2.448 116 K HA 0.132 4.452 4.320 -0.000 0.000 0.278 116 K C -0.684 175.932 176.600 0.027 0.000 1.009 116 K CA -0.183 56.126 56.287 0.035 0.000 0.995 116 K CB 0.004 32.519 32.500 0.024 0.000 0.917 116 K HN 0.457 nan 8.250 nan 0.000 0.481 117 L N 2.628 123.862 121.223 0.018 0.000 2.399 117 L HA 0.203 4.543 4.340 -0.000 0.000 0.266 117 L C 0.604 177.439 176.870 -0.059 0.000 1.114 117 L CA -0.891 53.944 54.840 -0.009 0.000 0.804 117 L CB 1.473 43.507 42.059 -0.041 0.000 1.146 117 L HN 0.902 nan 8.230 nan 0.000 0.451 118 S N 1.384 117.052 115.700 -0.053 0.000 2.592 118 S HA 0.135 4.605 4.470 -0.000 0.000 0.271 118 S C 1.069 175.601 174.600 -0.113 0.000 1.326 118 S CA -0.806 57.358 58.200 -0.061 0.000 1.024 118 S CB 1.144 64.324 63.200 -0.034 0.000 0.921 118 S HN 0.696 nan 8.310 nan 0.000 0.527 119 K N 1.830 122.171 120.400 -0.100 0.000 2.293 119 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 119 K C 1.785 178.305 176.600 -0.133 0.000 1.045 119 K CA 1.701 57.914 56.287 -0.123 0.000 0.933 119 K CB -1.580 30.874 32.500 -0.077 0.000 0.736 119 K HN 0.691 nan 8.250 nan 0.000 0.463 120 A N 1.955 124.717 122.820 -0.097 0.000 1.843 120 A HA -0.109 4.211 4.320 -0.000 0.000 0.213 120 A C 2.234 179.759 177.584 -0.098 0.000 1.202 120 A CA 0.908 52.899 52.037 -0.076 0.000 0.607 120 A CB -0.506 18.471 19.000 -0.038 0.000 0.847 120 A HN 0.408 nan 8.150 nan 0.000 0.445 121 Q N -0.159 119.591 119.800 -0.085 0.000 2.376 121 Q HA -0.194 4.146 4.340 -0.000 0.000 0.211 121 Q C 1.351 177.209 176.000 -0.238 0.000 0.986 121 Q CA 1.402 57.171 55.803 -0.056 0.000 0.886 121 Q CB -0.168 28.578 28.738 0.013 0.000 0.927 121 Q HN 0.724 nan 8.270 nan 0.000 0.457 122 E N -0.125 119.822 120.200 -0.421 0.000 2.481 122 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 122 E C 0.992 177.268 176.600 -0.540 0.000 1.047 122 E CA -0.065 55.805 56.400 -0.884 0.000 0.867 122 E CB 0.285 29.443 29.700 -0.903 0.000 0.858 122 E HN 0.349 nan 8.360 nan 0.000 0.513 123 N N 0.864 119.411 118.700 -0.254 0.000 2.409 123 N HA 0.023 4.763 4.740 -0.000 0.000 0.174 123 N C 0.342 175.807 175.510 -0.074 0.000 1.037 123 N CA 0.215 53.197 53.050 -0.113 0.000 0.898 123 N CB 0.086 38.532 38.487 -0.069 0.000 1.010 123 N HN -0.003 nan 8.380 nan 0.000 0.445 124 A N 1.288 124.047 122.820 -0.101 0.000 2.583 124 A HA 0.212 4.532 4.320 -0.000 0.000 0.249 124 A C 1.676 179.231 177.584 -0.049 0.000 1.035 124 A CA 0.592 52.607 52.037 -0.037 0.000 0.777 124 A CB -0.137 18.890 19.000 0.045 0.000 0.942 124 A HN 0.358 nan 8.150 nan 0.000 0.516 125 A N 4.592 127.451 122.820 0.065 0.000 1.968 125 A HA -0.295 4.025 4.320 -0.000 0.000 0.227 125 A C 1.982 179.635 177.584 0.115 0.000 1.381 125 A CA 2.523 54.617 52.037 0.095 0.000 0.697 125 A CB -1.398 17.689 19.000 0.145 0.000 0.836 125 A HN 1.581 nan 8.150 nan 0.000 0.497 126 W N -1.429 119.939 121.300 0.114 0.000 2.355 126 W HA -0.190 4.470 4.660 -0.000 0.000 0.309 126 W C 1.990 178.576 176.519 0.112 0.000 1.206 126 W CA 1.301 58.709 57.345 0.105 0.000 1.284 126 W CB -1.345 28.178 29.460 0.106 0.000 1.145 126 W HN 0.349 nan 8.180 nan 0.000 0.502 127 F N 3.750 122.968 119.950 -1.221 0.000 2.102 127 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 127 F C 2.881 178.392 175.800 -0.481 0.000 1.105 127 F CA 3.671 60.942 58.000 -1.215 0.000 1.239 127 F CB -0.647 37.545 39.000 -1.346 0.000 0.991 127 F HN -0.070 nan 8.300 nan 0.000 0.474 128 T N -1.503 112.965 114.554 -0.143 0.000 3.007 128 T HA 0.002 4.352 4.350 -0.000 0.000 0.270 128 T C 2.010 176.636 174.700 -0.123 0.000 1.107 128 T CA 0.714 62.759 62.100 -0.092 0.000 1.118 128 T CB -0.843 68.024 68.868 -0.002 0.000 0.889 128 T HN 0.293 nan 8.240 nan 0.000 0.506 129 A N 1.768 124.530 122.820 -0.096 0.000 1.929 129 A HA 0.256 4.576 4.320 -0.000 0.000 0.216 129 A C 2.242 179.776 177.584 -0.082 0.000 1.176 129 A CA 0.978 52.990 52.037 -0.041 0.000 0.628 129 A CB -0.648 18.376 19.000 0.041 0.000 0.816 129 A HN 0.552 nan 8.150 nan 0.000 0.444 130 L N -0.794 120.336 121.223 -0.155 0.000 2.446 130 L HA 0.104 4.444 4.340 -0.000 0.000 0.219 130 L C 2.495 179.210 176.870 -0.258 0.000 1.116 130 L CA 0.493 55.227 54.840 -0.175 0.000 0.844 130 L CB -0.347 41.611 42.059 -0.169 0.000 0.970 130 L HN 0.323 nan 8.230 nan 0.000 0.457 131 A N 0.486 123.106 122.820 -0.333 0.000 2.298 131 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 131 A C 1.915 179.392 177.584 -0.177 0.000 1.193 131 A CA 1.903 53.757 52.037 -0.307 0.000 0.697 131 A CB -0.540 18.307 19.000 -0.256 0.000 0.774 131 A HN 0.522 nan 8.150 nan 0.000 0.492 132 N N -1.884 116.731 118.700 -0.141 0.000 2.218 132 N HA 0.092 4.832 4.740 -0.000 0.000 0.224 132 N C 1.442 176.894 175.510 -0.096 0.000 1.248 132 N CA 0.270 53.261 53.050 -0.098 0.000 0.875 132 N CB 0.091 38.538 38.487 -0.067 0.000 1.165 132 N HN 0.416 nan 8.380 nan 0.000 0.485 133 R N 0.131 120.566 120.500 -0.109 0.000 2.128 133 R HA 0.178 4.518 4.340 -0.000 0.000 0.211 133 R C 0.678 176.884 176.300 -0.156 0.000 1.067 133 R CA 0.534 56.572 56.100 -0.102 0.000 1.010 133 R CB 0.179 30.435 30.300 -0.073 0.000 0.922 133 R HN 0.219 nan 8.270 nan 0.000 0.457 134 S N -0.630 114.951 115.700 -0.198 0.000 2.713 134 S HA 0.440 4.910 4.470 -0.000 0.000 0.277 134 S C -0.054 174.369 174.600 -0.295 0.000 1.168 134 S CA -0.802 57.231 58.200 -0.278 0.000 0.994 134 S CB 1.916 64.967 63.200 -0.248 0.000 1.054 134 S HN -0.112 nan 8.310 nan 0.000 0.555 135 V N 1.370 121.056 119.914 -0.380 0.000 2.588 135 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 135 V C -0.622 175.393 176.094 -0.132 0.000 1.042 135 V CA -0.627 61.511 62.300 -0.270 0.000 0.877 135 V CB 1.593 33.203 31.823 -0.355 0.000 0.996 135 V HN 0.952 nan 8.190 nan 0.000 0.425 136 Q N 3.266 123.033 119.800 -0.054 0.000 2.333 136 Q HA 0.636 4.976 4.340 -0.000 0.000 0.265 136 Q C -1.743 174.280 176.000 0.039 0.000 0.989 136 Q CA -0.453 55.361 55.803 0.018 0.000 0.842 136 Q CB 2.049 30.809 28.738 0.036 0.000 1.262 136 Q HN 0.594 nan 8.270 nan 0.000 0.451 137 V N 3.841 123.805 119.914 0.083 0.000 2.328 137 V HA 0.239 4.359 4.120 -0.000 0.000 0.278 137 V C -0.083 176.059 176.094 0.080 0.000 1.021 137 V CA -0.584 61.765 62.300 0.082 0.000 0.838 137 V CB 1.508 33.399 31.823 0.114 0.000 0.999 137 V HN 0.798 nan 8.190 nan 0.000 0.447 138 T N 4.557 119.150 114.554 0.064 0.000 2.848 138 T HA 0.108 4.458 4.350 -0.000 0.000 0.283 138 T C 0.176 174.953 174.700 0.128 0.000 0.919 138 T CA -0.076 62.077 62.100 0.089 0.000 1.071 138 T CB -0.392 68.523 68.868 0.078 0.000 0.912 138 T HN 0.731 nan 8.240 nan 0.000 0.570 139 C N 5.841 125.194 119.300 0.088 0.000 2.168 139 C HA 0.438 4.898 4.460 -0.000 0.000 0.333 139 C C 0.386 175.395 174.990 0.031 0.000 1.106 139 C CA -0.962 58.093 59.018 0.062 0.000 1.574 139 C CB -1.117 26.651 27.740 0.046 0.000 2.055 139 C HN 0.667 nan 8.230 nan 0.000 0.473 140 Q N 1.214 121.024 119.800 0.017 0.000 2.347 140 Q HA 0.356 4.696 4.340 -0.000 0.000 0.271 140 Q C -0.389 175.560 176.000 -0.085 0.000 1.064 140 Q CA -0.181 55.611 55.803 -0.018 0.000 0.800 140 Q CB 2.278 31.023 28.738 0.012 0.000 1.304 140 Q HN 0.603 nan 8.270 nan 0.000 0.438 141 T N 4.875 119.359 114.554 -0.117 0.000 2.831 141 T HA 0.109 4.459 4.350 -0.000 0.000 0.291 141 T C -2.116 172.469 174.700 -0.192 0.000 0.981 141 T CA -0.534 61.451 62.100 -0.193 0.000 1.174 141 T CB -0.133 68.637 68.868 -0.165 0.000 0.929 141 T HN 0.269 nan 8.240 nan 0.000 0.532 142 P HA 0.049 nan 4.420 nan 0.000 0.261 142 P C -0.087 177.121 177.300 -0.154 0.000 1.183 142 P CA -0.208 62.769 63.100 -0.206 0.000 0.761 142 P CB 0.426 31.963 31.700 -0.271 0.000 0.785 143 E N 2.400 122.534 120.200 -0.109 0.000 2.442 143 E HA -0.067 4.283 4.350 -0.000 0.000 0.260 143 E C 1.505 178.047 176.600 -0.097 0.000 1.148 143 E CA -0.098 56.244 56.400 -0.096 0.000 0.976 143 E CB -0.148 29.512 29.700 -0.068 0.000 0.967 143 E HN 0.393 nan 8.360 nan 0.000 0.454 144 Q N 0.528 120.266 119.800 -0.104 0.000 2.197 144 Q HA -0.322 4.018 4.340 -0.000 0.000 0.211 144 Q C 1.851 177.800 176.000 -0.084 0.000 0.993 144 Q CA 2.114 57.851 55.803 -0.110 0.000 0.883 144 Q CB -0.375 28.297 28.738 -0.110 0.000 0.916 144 Q HN 0.681 nan 8.270 nan 0.000 0.418 145 A N 0.165 122.950 122.820 -0.059 0.000 1.930 145 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 145 A C 1.804 179.370 177.584 -0.029 0.000 1.176 145 A CA 0.839 52.854 52.037 -0.038 0.000 0.632 145 A CB 0.144 19.129 19.000 -0.025 0.000 0.819 145 A HN 0.158 nan 8.150 nan 0.000 0.445 146 Q N -0.928 118.852 119.800 -0.034 0.000 2.319 146 Q HA 0.166 4.506 4.340 -0.000 0.000 0.202 146 Q C 1.611 177.625 176.000 0.023 0.000 0.896 146 Q CA 0.063 55.859 55.803 -0.011 0.000 0.942 146 Q CB -0.040 28.679 28.738 -0.031 0.000 1.083 146 Q HN 0.552 nan 8.270 nan 0.000 0.510 147 L N 1.838 123.051 121.223 -0.017 0.000 2.017 147 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 147 L C -0.973 175.953 176.870 0.093 0.000 1.073 147 L CA 2.041 56.880 54.840 -0.002 0.000 0.745 147 L CB -1.255 40.760 42.059 -0.074 0.000 0.894 147 L HN 0.029 nan 8.230 nan 0.000 0.432 148 P HA -0.136 nan 4.420 nan 0.000 0.216 148 P C 1.431 178.776 177.300 0.075 0.000 1.153 148 P CA 1.089 64.219 63.100 0.051 0.000 0.848 148 P CB -0.049 31.657 31.700 0.010 0.000 0.787 149 R N -1.063 119.476 120.500 0.065 0.000 2.105 149 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 149 R C 2.030 178.387 176.300 0.096 0.000 1.135 149 R CA 1.563 57.696 56.100 0.055 0.000 0.967 149 R CB -1.683 28.637 30.300 0.032 0.000 0.861 149 R HN 0.227 nan 8.270 nan 0.000 0.442 150 W N -0.509 120.758 121.300 -0.055 0.000 2.381 150 W HA -0.108 4.552 4.660 -0.000 0.000 0.301 150 W C 1.698 178.194 176.519 -0.037 0.000 1.205 150 W CA 1.384 58.698 57.345 -0.052 0.000 1.285 150 W CB -0.172 29.254 29.460 -0.056 0.000 1.133 150 W HN -0.097 nan 8.180 nan 0.000 0.521 151 V N 1.268 121.324 119.914 0.237 0.000 2.407 151 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 151 V C 2.441 178.483 176.094 -0.086 0.000 1.055 151 V CA 2.062 64.397 62.300 0.059 0.000 1.049 151 V CB -1.578 30.339 31.823 0.158 0.000 0.662 151 V HN 0.326 nan 8.190 nan 0.000 0.455 152 A N -0.237 122.558 122.820 -0.041 0.000 1.930 152 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 152 A C 2.388 179.905 177.584 -0.111 0.000 1.175 152 A CA 1.805 53.807 52.037 -0.058 0.000 0.627 152 A CB -0.574 18.411 19.000 -0.024 0.000 0.815 152 A HN 0.538 nan 8.150 nan 0.000 0.443 153 A N -0.113 122.614 122.820 -0.156 0.000 1.872 153 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 153 A C 2.179 179.598 177.584 -0.275 0.000 1.187 153 A CA 1.916 53.839 52.037 -0.191 0.000 0.614 153 A CB -0.429 18.457 19.000 -0.189 0.000 0.826 153 A HN 0.421 nan 8.150 nan 0.000 0.442 154 R N 0.261 120.480 120.500 -0.469 0.000 2.096 154 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 154 R C 2.063 178.182 176.300 -0.300 0.000 1.127 154 R CA 1.912 57.698 56.100 -0.524 0.000 0.968 154 R CB -0.812 28.903 30.300 -0.975 0.000 0.861 154 R HN 0.400 nan 8.270 nan 0.000 0.440 155 A N 0.272 122.954 122.820 -0.230 0.000 1.897 155 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 155 A C 2.091 179.615 177.584 -0.100 0.000 1.181 155 A CA 1.546 53.505 52.037 -0.130 0.000 0.620 155 A CB -0.474 18.476 19.000 -0.083 0.000 0.821 155 A HN 0.374 nan 8.150 nan 0.000 0.443 156 K N 0.265 120.603 120.400 -0.103 0.000 2.209 156 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 156 K C 2.169 178.726 176.600 -0.073 0.000 1.048 156 K CA 1.605 57.848 56.287 -0.074 0.000 0.940 156 K CB -0.157 32.304 32.500 -0.066 0.000 0.729 156 K HN 0.785 nan 8.250 nan 0.000 0.451 157 Q N -0.208 119.534 119.800 -0.097 0.000 2.389 157 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 157 Q C 1.330 177.288 176.000 -0.070 0.000 0.944 157 Q CA 0.620 56.374 55.803 -0.082 0.000 0.908 157 Q CB 0.039 28.719 28.738 -0.095 0.000 1.002 157 Q HN 0.302 nan 8.270 nan 0.000 0.493 158 L N 1.306 122.484 121.223 -0.076 0.000 2.627 158 L HA 0.101 4.441 4.340 -0.000 0.000 0.232 158 L C -0.029 176.820 176.870 -0.036 0.000 1.150 158 L CA -0.283 54.524 54.840 -0.056 0.000 0.917 158 L CB -0.266 41.756 42.059 -0.061 0.000 1.104 158 L HN 0.321 nan 8.230 nan 0.000 0.445 159 N N 1.013 119.692 118.700 -0.035 0.000 2.746 159 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 159 N C -1.260 174.242 175.510 -0.013 0.000 1.055 159 N CA 0.452 53.489 53.050 -0.022 0.000 0.699 159 N CB -0.864 37.614 38.487 -0.015 0.000 0.919 159 N HN 0.037 nan 8.380 nan 0.000 0.548 160 L N 1.041 122.253 121.223 -0.020 0.000 2.365 160 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 160 L C 0.384 177.246 176.870 -0.014 0.000 1.000 160 L CA -0.469 54.366 54.840 -0.009 0.000 0.819 160 L CB 1.728 43.782 42.059 -0.009 0.000 1.284 160 L HN 0.137 nan 8.230 nan 0.000 0.418 161 E N 4.308 124.504 120.200 -0.008 0.000 2.026 161 E HA 0.230 4.580 4.350 -0.000 0.000 0.253 161 E C -0.510 176.080 176.600 -0.017 0.000 1.056 161 E CA -0.128 56.263 56.400 -0.015 0.000 0.927 161 E CB 0.657 30.348 29.700 -0.015 0.000 1.172 161 E HN 0.368 nan 8.360 nan 0.000 0.445 162 L N 3.409 124.623 121.223 -0.015 0.000 2.295 162 L HA 0.144 4.484 4.340 -0.000 0.000 0.288 162 L C -0.339 176.525 176.870 -0.011 0.000 1.079 162 L CA -0.653 54.181 54.840 -0.010 0.000 0.830 162 L CB 0.287 42.343 42.059 -0.004 0.000 1.200 162 L HN 0.331 nan 8.230 nan 0.000 0.438 163 D N 2.814 123.203 120.400 -0.018 0.000 2.419 163 D HA -0.071 4.569 4.640 -0.000 0.000 0.236 163 D C 0.822 177.122 176.300 0.000 0.000 1.165 163 D CA 0.215 54.206 54.000 -0.015 0.000 0.882 163 D CB 0.851 41.634 40.800 -0.029 0.000 1.201 163 D HN 0.518 nan 8.370 nan 0.000 0.443 164 D N 0.619 121.021 120.400 0.003 0.000 2.117 164 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 164 D C 1.791 178.109 176.300 0.029 0.000 0.987 164 D CA 1.536 55.545 54.000 0.016 0.000 0.829 164 D CB 0.019 40.827 40.800 0.013 0.000 0.961 164 D HN 0.399 nan 8.370 nan 0.000 0.460 165 A N 1.060 123.893 122.820 0.022 0.000 1.873 165 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 165 A C 2.290 179.901 177.584 0.044 0.000 1.186 165 A CA 1.808 53.865 52.037 0.034 0.000 0.616 165 A CB -1.032 17.977 19.000 0.015 0.000 0.823 165 A HN 0.230 nan 8.150 nan 0.000 0.442 166 A N 0.567 123.401 122.820 0.024 0.000 1.892 166 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 166 A C 2.082 179.703 177.584 0.061 0.000 1.188 166 A CA 2.161 54.215 52.037 0.030 0.000 0.631 166 A CB -0.818 18.182 19.000 0.001 0.000 0.822 166 A HN 0.592 nan 8.150 nan 0.000 0.447 167 N N -0.107 118.625 118.700 0.053 0.000 2.094 167 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 167 N C 1.870 177.430 175.510 0.084 0.000 1.023 167 N CA 2.178 55.267 53.050 0.064 0.000 0.857 167 N CB -0.420 38.093 38.487 0.043 0.000 1.013 167 N HN 0.700 nan 8.380 nan 0.000 0.426 168 Q N -0.289 119.566 119.800 0.092 0.000 2.119 168 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 168 Q C 2.198 178.327 176.000 0.215 0.000 0.972 168 Q CA 1.244 57.129 55.803 0.137 0.000 0.847 168 Q CB 0.070 28.922 28.738 0.190 0.000 0.903 168 Q HN 0.219 nan 8.270 nan 0.000 0.433 169 V N 1.340 121.357 119.914 0.171 0.000 2.255 169 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 169 V C 2.250 178.440 176.094 0.160 0.000 1.051 169 V CA 1.604 64.000 62.300 0.160 0.000 1.018 169 V CB -0.561 31.316 31.823 0.090 0.000 0.641 169 V HN 0.359 nan 8.190 nan 0.000 0.445 170 L N -0.735 120.585 121.223 0.163 0.000 2.079 170 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 170 L C 2.550 179.573 176.870 0.256 0.000 1.081 170 L CA 1.653 56.636 54.840 0.239 0.000 0.752 170 L CB -0.558 41.642 42.059 0.236 0.000 0.896 170 L HN 0.450 nan 8.230 nan 0.000 0.433 171 C N -1.747 117.643 119.300 0.150 0.000 2.466 171 C HA -0.156 4.304 4.460 -0.000 0.000 0.278 171 C C 2.525 177.505 174.990 -0.016 0.000 1.288 171 C CA 0.016 59.061 59.018 0.045 0.000 1.722 171 C CB -0.901 26.785 27.740 -0.090 0.000 2.017 171 C HN 0.438 nan 8.230 nan 0.000 0.488 172 Y N -0.113 120.224 120.300 0.063 0.000 2.421 172 Y HA 0.017 4.567 4.550 -0.000 0.000 0.292 172 Y C 1.708 177.633 175.900 0.042 0.000 1.136 172 Y CA 0.590 58.714 58.100 0.040 0.000 1.255 172 Y CB -0.310 38.163 38.460 0.022 0.000 0.991 172 Y HN 0.323 nan 8.280 nan 0.000 0.552 173 C N -0.213 119.165 119.300 0.129 0.000 2.366 173 C HA 0.286 4.746 4.460 -0.000 0.000 0.345 173 C C 0.077 175.081 174.990 0.023 0.000 1.209 173 C CA -0.780 58.205 59.018 -0.054 0.000 2.050 173 C CB -1.108 26.425 27.740 -0.344 0.000 2.359 173 C HN 0.683 nan 8.230 nan 0.000 0.527 174 Y N 0.906 121.352 120.300 0.245 0.000 3.825 174 Y HA -0.193 4.357 4.550 -0.000 0.000 0.221 174 Y C 0.675 176.628 175.900 0.088 0.000 1.195 174 Y CA 0.997 59.210 58.100 0.188 0.000 1.699 174 Y CB -2.122 36.429 38.460 0.152 0.000 1.531 174 Y HN 0.835 nan 8.280 nan 0.000 0.640 175 E N 1.362 121.664 120.200 0.171 0.000 2.491 175 E HA 0.242 4.591 4.350 -0.000 0.000 0.250 175 E C 1.446 178.057 176.600 0.019 0.000 1.061 175 E CA 1.089 57.520 56.400 0.052 0.000 0.942 175 E CB -0.152 29.539 29.700 -0.015 0.000 0.957 175 E HN 0.654 nan 8.360 nan 0.000 0.480 176 G N 4.458 113.247 108.800 -0.019 0.000 2.213 176 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.236 176 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.236 176 G C 0.347 175.206 174.900 -0.067 0.000 0.991 176 G CA 0.148 45.206 45.100 -0.071 0.000 0.629 176 G HN 0.595 nan 8.290 nan 0.000 0.517 177 N N 1.549 120.251 118.700 0.002 0.000 2.868 177 N HA 0.412 5.152 4.740 -0.000 0.000 0.252 177 N C 1.810 177.287 175.510 -0.054 0.000 1.130 177 N CA -0.346 52.699 53.050 -0.010 0.000 1.026 177 N CB -0.175 38.347 38.487 0.059 0.000 1.335 177 N HN 0.317 nan 8.380 nan 0.000 0.516 178 L N 1.239 122.374 121.223 -0.146 0.000 2.189 178 L HA -0.203 4.136 4.340 -0.000 0.000 0.214 178 L C 1.897 178.782 176.870 0.026 0.000 1.097 178 L CA 0.755 55.489 54.840 -0.177 0.000 0.764 178 L CB -0.368 41.363 42.059 -0.546 0.000 0.900 178 L HN 0.436 nan 8.230 nan 0.000 0.436 179 L N 0.346 121.560 121.223 -0.015 0.000 2.093 179 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 179 L C 2.624 179.458 176.870 -0.059 0.000 1.085 179 L CA 1.921 56.760 54.840 -0.002 0.000 0.755 179 L CB -0.607 41.441 42.059 -0.019 0.000 0.904 179 L HN 0.110 nan 8.230 nan 0.000 0.435 180 A N -0.321 122.424 122.820 -0.125 0.000 1.873 180 A HA -0.117 4.202 4.320 -0.000 0.000 0.215 180 A C 2.204 179.501 177.584 -0.478 0.000 1.186 180 A CA 1.815 53.657 52.037 -0.326 0.000 0.616 180 A CB -0.903 17.890 19.000 -0.344 0.000 0.823 180 A HN 0.497 nan 8.150 nan 0.000 0.442 181 L N -0.802 120.258 121.223 -0.272 0.000 2.191 181 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 181 L C 2.952 179.805 176.870 -0.027 0.000 1.103 181 L CA 0.977 55.746 54.840 -0.119 0.000 0.769 181 L CB -0.571 41.594 42.059 0.177 0.000 0.908 181 L HN 0.446 nan 8.230 nan 0.000 0.438 182 A N -0.781 122.055 122.820 0.027 0.000 1.898 182 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 182 A C 2.308 179.861 177.584 -0.052 0.000 1.183 182 A CA 0.744 52.783 52.037 0.003 0.000 0.622 182 A CB -0.236 18.803 19.000 0.066 0.000 0.824 182 A HN 0.324 nan 8.150 nan 0.000 0.444 183 Q N -0.202 119.549 119.800 -0.082 0.000 2.020 183 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 183 Q C 2.500 178.447 176.000 -0.087 0.000 0.982 183 Q CA 1.700 57.451 55.803 -0.086 0.000 0.838 183 Q CB -0.759 27.912 28.738 -0.112 0.000 0.899 183 Q HN 0.619 nan 8.270 nan 0.000 0.423 184 A N 1.179 123.906 122.820 -0.155 0.000 1.917 184 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 184 A C 2.280 179.862 177.584 -0.004 0.000 1.182 184 A CA 1.496 53.479 52.037 -0.089 0.000 0.633 184 A CB -0.897 17.981 19.000 -0.204 0.000 0.819 184 A HN 0.321 nan 8.150 nan 0.000 0.448 185 L N -1.301 119.909 121.223 -0.021 0.000 2.083 185 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 185 L C 2.604 179.477 176.870 0.005 0.000 1.083 185 L CA 1.701 56.544 54.840 0.005 0.000 0.752 185 L CB -0.452 41.591 42.059 -0.027 0.000 0.899 185 L HN 0.455 nan 8.230 nan 0.000 0.433 186 E N -0.464 119.726 120.200 -0.017 0.000 2.107 186 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 186 E C 2.367 178.962 176.600 -0.008 0.000 0.982 186 E CA 0.717 57.107 56.400 -0.016 0.000 0.809 186 E CB 0.113 29.796 29.700 -0.028 0.000 0.756 186 E HN 0.304 nan 8.360 nan 0.000 0.459 187 R N 0.256 120.752 120.500 -0.007 0.000 2.066 187 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 187 R C 2.405 178.709 176.300 0.007 0.000 1.131 187 R CA 0.901 56.996 56.100 -0.008 0.000 0.955 187 R CB -0.371 29.928 30.300 -0.002 0.000 0.851 187 R HN 0.198 nan 8.270 nan 0.000 0.432 188 L N 0.501 121.760 121.223 0.060 0.000 2.263 188 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 188 L C 2.529 179.486 176.870 0.145 0.000 1.111 188 L CA 1.125 56.052 54.840 0.144 0.000 0.773 188 L CB -0.335 41.838 42.059 0.191 0.000 0.906 188 L HN 0.252 nan 8.230 nan 0.000 0.439 189 S N -0.497 115.247 115.700 0.073 0.000 2.446 189 S HA -0.002 4.468 4.470 -0.000 0.000 0.225 189 S C 1.869 176.482 174.600 0.020 0.000 1.016 189 S CA 0.356 58.594 58.200 0.063 0.000 0.943 189 S CB 0.089 63.308 63.200 0.031 0.000 0.786 189 S HN 0.347 nan 8.310 nan 0.000 0.508 190 L N 0.802 122.011 121.223 -0.022 0.000 2.131 190 L HA 0.070 4.410 4.340 -0.000 0.000 0.206 190 L C 2.364 179.153 176.870 -0.135 0.000 1.087 190 L CA 0.697 55.500 54.840 -0.062 0.000 0.767 190 L CB -0.434 41.586 42.059 -0.065 0.000 0.917 190 L HN 0.313 nan 8.230 nan 0.000 0.441 191 L N -1.404 119.688 121.223 -0.218 0.000 1.989 191 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 191 L C 0.582 177.038 176.870 -0.690 0.000 1.071 191 L CA 1.227 55.736 54.840 -0.551 0.000 0.749 191 L CB -0.260 41.322 42.059 -0.796 0.000 0.890 191 L HN 0.346 nan 8.230 nan 0.000 0.431 192 W N -0.153 121.149 121.300 0.003 0.000 2.406 192 W HA 0.290 4.950 4.660 -0.000 0.000 0.308 192 W C -1.878 174.640 176.519 -0.002 0.000 0.965 192 W CA -1.934 55.412 57.345 0.002 0.000 1.589 192 W CB 0.085 29.547 29.460 0.004 0.000 1.417 192 W HN -0.005 nan 8.180 nan 0.000 0.415 193 P HA -0.227 nan 4.420 nan 0.000 0.218 193 P C 1.587 178.941 177.300 0.089 0.000 1.146 193 P CA 1.643 64.781 63.100 0.064 0.000 0.813 193 P CB 0.347 32.064 31.700 0.028 0.000 0.778 194 D N -0.838 119.644 120.400 0.136 0.000 2.154 194 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 194 D C 1.800 178.150 176.300 0.084 0.000 1.003 194 D CA 2.489 56.557 54.000 0.115 0.000 0.849 194 D CB -0.639 40.256 40.800 0.159 0.000 0.942 194 D HN 0.239 nan 8.370 nan 0.000 0.446 195 G N -0.260 108.603 108.800 0.106 0.000 2.339 195 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.209 195 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.209 195 G C 0.253 175.180 174.900 0.045 0.000 1.015 195 G CA 0.244 45.384 45.100 0.066 0.000 0.635 195 G HN 0.416 nan 8.290 nan 0.000 0.499 196 K N 1.746 122.161 120.400 0.026 0.000 2.095 196 K HA 0.348 4.668 4.320 -0.000 0.000 0.258 196 K C 0.316 176.865 176.600 -0.086 0.000 1.120 196 K CA -0.079 56.191 56.287 -0.029 0.000 1.026 196 K CB 0.011 32.484 32.500 -0.044 0.000 1.256 196 K HN 0.307 nan 8.250 nan 0.000 0.360 197 L N 4.119 125.306 121.223 -0.060 0.000 2.395 197 L HA 0.053 4.393 4.340 -0.000 0.000 0.268 197 L C 0.344 177.139 176.870 -0.125 0.000 1.223 197 L CA -0.146 54.638 54.840 -0.093 0.000 1.093 197 L CB -0.671 41.382 42.059 -0.010 0.000 1.349 197 L HN 0.515 nan 8.230 nan 0.000 0.427 198 T N -0.293 114.139 114.554 -0.205 0.000 2.849 198 T HA 0.102 4.452 4.350 -0.000 0.000 0.284 198 T C 1.136 175.741 174.700 -0.158 0.000 1.004 198 T CA -0.764 61.239 62.100 -0.162 0.000 1.021 198 T CB 2.043 70.804 68.868 -0.178 0.000 1.013 198 T HN 0.336 nan 8.240 nan 0.000 0.527 199 L N 2.005 123.167 121.223 -0.101 0.000 2.012 199 L HA 0.035 4.375 4.340 -0.000 0.000 0.210 199 L C -0.963 175.850 176.870 -0.095 0.000 1.073 199 L CA 2.007 56.804 54.840 -0.072 0.000 0.748 199 L CB -1.569 40.465 42.059 -0.041 0.000 0.891 199 L HN 0.464 nan 8.230 nan 0.000 0.431 200 P HA -0.165 nan 4.420 nan 0.000 0.214 200 P C 1.534 178.731 177.300 -0.172 0.000 1.163 200 P CA 1.764 64.797 63.100 -0.113 0.000 0.883 200 P CB -0.072 31.562 31.700 -0.111 0.000 0.788 201 R N -0.619 119.669 120.500 -0.353 0.000 2.082 201 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 201 R C 2.156 178.200 176.300 -0.426 0.000 1.136 201 R CA 1.596 57.262 56.100 -0.723 0.000 0.935 201 R CB -1.470 27.992 30.300 -1.397 0.000 0.842 201 R HN 0.071 nan 8.270 nan 0.000 0.430 202 V N 1.104 120.868 119.914 -0.250 0.000 2.407 202 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 202 V C 2.259 178.384 176.094 0.051 0.000 1.055 202 V CA 1.864 64.162 62.300 -0.004 0.000 1.049 202 V CB -0.510 31.321 31.823 0.014 0.000 0.662 202 V HN 0.401 nan 8.190 nan 0.000 0.455 203 E N -0.291 119.910 120.200 0.001 0.000 2.077 203 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 203 E C 2.339 178.967 176.600 0.047 0.000 0.989 203 E CA 1.601 58.013 56.400 0.019 0.000 0.800 203 E CB -0.084 29.614 29.700 -0.004 0.000 0.746 203 E HN 0.684 nan 8.360 nan 0.000 0.452 204 Q N -0.079 119.760 119.800 0.066 0.000 2.050 204 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 204 Q C 2.034 178.126 176.000 0.153 0.000 0.980 204 Q CA 1.604 57.474 55.803 0.112 0.000 0.840 204 Q CB -0.176 28.654 28.738 0.153 0.000 0.898 204 Q HN 0.295 nan 8.270 nan 0.000 0.424 205 A N -0.201 122.771 122.820 0.253 0.000 1.969 205 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 205 A C 2.115 179.783 177.584 0.140 0.000 1.169 205 A CA 1.301 53.479 52.037 0.234 0.000 0.635 205 A CB -0.353 18.875 19.000 0.379 0.000 0.810 205 A HN 0.310 nan 8.150 nan 0.000 0.445 206 V N 0.548 120.531 119.914 0.115 0.000 2.407 206 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 206 V C 2.065 178.136 176.094 -0.040 0.000 1.041 206 V CA 2.200 64.531 62.300 0.052 0.000 1.040 206 V CB -1.080 30.761 31.823 0.029 0.000 0.671 206 V HN 0.647 nan 8.190 nan 0.000 0.455 207 N N 0.242 118.925 118.700 -0.028 0.000 2.216 207 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 207 N C 1.490 176.970 175.510 -0.049 0.000 1.017 207 N CA 1.307 54.317 53.050 -0.067 0.000 0.861 207 N CB -0.160 38.316 38.487 -0.018 0.000 0.986 207 N HN 0.481 nan 8.380 nan 0.000 0.428 208 D N 0.336 120.740 120.400 0.006 0.000 2.144 208 D HA -0.026 4.614 4.640 -0.000 0.000 0.199 208 D C 1.916 178.218 176.300 0.002 0.000 0.984 208 D CA 0.992 55.004 54.000 0.019 0.000 0.834 208 D CB -0.029 40.799 40.800 0.047 0.000 0.955 208 D HN 0.304 nan 8.370 nan 0.000 0.465 209 A N 0.752 123.574 122.820 0.003 0.000 1.978 209 A HA 0.135 4.455 4.320 -0.000 0.000 0.220 209 A C 1.614 179.183 177.584 -0.025 0.000 1.170 209 A CA 1.439 53.487 52.037 0.017 0.000 0.636 209 A CB -0.681 18.363 19.000 0.072 0.000 0.810 209 A HN 0.433 nan 8.150 nan 0.000 0.448 210 A N -0.335 122.398 122.820 -0.146 0.000 2.687 210 A HA -0.207 4.113 4.320 -0.000 0.000 0.299 210 A C 0.373 177.781 177.584 -0.294 0.000 1.497 210 A CA 1.037 52.889 52.037 -0.307 0.000 0.751 210 A CB -2.742 16.207 19.000 -0.085 0.000 1.048 210 A HN 1.461 nan 8.150 nan 0.000 0.464 211 H N -1.346 117.524 119.070 -0.333 0.000 2.552 211 H HA 0.689 5.245 4.556 -0.000 0.000 0.311 211 H C -1.060 174.109 175.328 -0.265 0.000 1.071 211 H CA -0.901 55.056 56.048 -0.152 0.000 1.307 211 H CB 0.540 30.297 29.762 -0.008 0.000 1.416 211 H HN 0.285 nan 8.280 nan 0.000 0.464 212 F N 2.203 122.099 119.950 -0.090 0.000 2.482 212 F HA 0.206 4.733 4.527 -0.000 0.000 0.331 212 F C 0.485 176.415 175.800 0.216 0.000 1.115 212 F CA -0.820 57.164 58.000 -0.026 0.000 0.955 212 F CB 2.175 41.173 39.000 -0.004 0.000 1.136 212 F HN 0.461 nan 8.300 nan 0.000 0.452 213 T N 4.747 119.691 114.554 0.650 0.000 2.907 213 T HA 0.101 4.451 4.350 -0.000 0.000 0.298 213 T C -1.556 173.332 174.700 0.313 0.000 1.017 213 T CA -1.109 61.213 62.100 0.371 0.000 1.118 213 T CB 1.051 70.029 68.868 0.183 0.000 0.948 213 T HN 0.392 nan 8.240 nan 0.000 0.531 214 P HA -0.081 nan 4.420 nan 0.000 0.226 214 P C 1.100 178.544 177.300 0.239 0.000 1.146 214 P CA 1.068 64.273 63.100 0.175 0.000 0.773 214 P CB -0.013 31.706 31.700 0.031 0.000 0.772 215 F N -0.429 119.590 119.950 0.115 0.000 2.259 215 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 215 F C 2.679 178.495 175.800 0.026 0.000 1.088 215 F CA 0.478 58.490 58.000 0.019 0.000 1.358 215 F CB -0.302 38.641 39.000 -0.096 0.000 1.040 215 F HN 0.020 nan 8.300 nan 0.000 0.505 216 H N -1.786 117.498 119.070 0.356 0.000 2.489 216 H HA -0.215 4.341 4.556 -0.000 0.000 0.293 216 H C 1.748 177.213 175.328 0.229 0.000 1.066 216 H CA 1.448 57.646 56.048 0.250 0.000 1.305 216 H CB -0.542 29.389 29.762 0.281 0.000 1.386 216 H HN 0.479 nan 8.280 nan 0.000 0.551 217 W N 1.569 122.967 121.300 0.164 0.000 2.407 217 W HA -0.117 4.543 4.660 -0.000 0.000 0.305 217 W C 2.054 178.617 176.519 0.074 0.000 1.196 217 W CA 0.931 58.317 57.345 0.069 0.000 1.311 217 W CB -0.682 28.803 29.460 0.041 0.000 1.135 217 W HN -0.150 nan 8.180 nan 0.000 0.514 218 V N 1.328 121.221 119.914 -0.034 0.000 2.270 218 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 218 V C 2.138 178.180 176.094 -0.086 0.000 1.043 218 V CA 2.474 64.637 62.300 -0.227 0.000 1.014 218 V CB -1.133 30.694 31.823 0.006 0.000 0.645 218 V HN -0.031 nan 8.190 nan 0.000 0.447 219 D N 0.297 120.722 120.400 0.042 0.000 2.203 219 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 219 D C 2.053 178.358 176.300 0.008 0.000 0.997 219 D CA 1.765 55.775 54.000 0.016 0.000 0.863 219 D CB -0.196 40.638 40.800 0.057 0.000 0.928 219 D HN 0.478 nan 8.370 nan 0.000 0.458 220 A N -0.128 122.707 122.820 0.025 0.000 1.935 220 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 220 A C 2.127 179.675 177.584 -0.061 0.000 1.178 220 A CA 0.180 52.224 52.037 0.012 0.000 0.640 220 A CB -0.430 18.609 19.000 0.065 0.000 0.825 220 A HN 0.210 nan 8.150 nan 0.000 0.447 221 L N 0.339 121.466 121.223 -0.160 0.000 2.633 221 L HA 0.012 4.352 4.340 -0.000 0.000 0.235 221 L C 0.593 177.354 176.870 -0.181 0.000 1.163 221 L CA 0.412 55.105 54.840 -0.245 0.000 0.859 221 L CB -0.337 41.397 42.059 -0.542 0.000 0.973 221 L HN 0.390 nan 8.230 nan 0.000 0.451 222 L N 0.400 121.550 121.223 -0.123 0.000 2.873 222 L HA 0.000 4.340 4.340 -0.000 0.000 0.252 222 L C 1.016 177.844 176.870 -0.070 0.000 1.266 222 L CA 0.011 54.798 54.840 -0.088 0.000 1.111 222 L CB -0.258 41.764 42.059 -0.061 0.000 1.440 222 L HN 0.430 nan 8.230 nan 0.000 0.427 223 M N -1.078 118.471 119.600 -0.086 0.000 3.019 223 M HA -0.130 4.350 4.480 -0.000 0.000 0.214 223 M C 0.782 177.043 176.300 -0.064 0.000 0.577 223 M CA 0.652 55.906 55.300 -0.078 0.000 0.816 223 M CB -1.357 31.211 32.600 -0.053 0.000 2.911 223 M HN 0.503 nan 8.290 nan 0.000 0.302 224 G N 1.830 110.596 108.800 -0.057 0.000 2.503 224 G HA2 0.338 4.298 3.960 -0.000 0.000 0.257 224 G HA3 0.338 4.298 3.960 -0.000 0.000 0.257 224 G C 0.062 174.939 174.900 -0.039 0.000 1.214 224 G CA -0.148 44.930 45.100 -0.036 0.000 0.839 224 G HN 0.449 nan 8.290 nan 0.000 0.559 225 K N 0.141 120.529 120.400 -0.020 0.000 2.511 225 K HA 0.006 4.326 4.320 -0.000 0.000 0.280 225 K C 1.637 178.239 176.600 0.003 0.000 1.008 225 K CA 0.588 56.869 56.287 -0.010 0.000 1.050 225 K CB 0.673 33.180 32.500 0.011 0.000 0.889 225 K HN 0.468 nan 8.250 nan 0.000 0.484 226 S N 4.294 119.996 115.700 0.003 0.000 2.402 226 S HA -0.242 4.228 4.470 -0.000 0.000 0.233 226 S C 1.307 175.951 174.600 0.074 0.000 1.030 226 S CA 1.303 59.527 58.200 0.040 0.000 1.003 226 S CB -0.276 62.965 63.200 0.068 0.000 0.813 226 S HN 0.780 nan 8.310 nan 0.000 0.477 227 K N 1.853 122.290 120.400 0.060 0.000 2.015 227 K HA -0.201 4.119 4.320 -0.000 0.000 0.216 227 K C 2.587 179.221 176.600 0.056 0.000 1.052 227 K CA 2.003 58.318 56.287 0.047 0.000 0.937 227 K CB -0.429 32.078 32.500 0.013 0.000 0.719 227 K HN 0.613 nan 8.250 nan 0.000 0.446 228 R N 0.545 121.070 120.500 0.042 0.000 2.148 228 R HA -0.012 4.327 4.340 -0.000 0.000 0.227 228 R C 2.257 178.612 176.300 0.092 0.000 1.103 228 R CA 1.240 57.376 56.100 0.061 0.000 0.983 228 R CB -0.468 29.850 30.300 0.031 0.000 0.874 228 R HN 0.170 nan 8.270 nan 0.000 0.451 229 A N 1.598 124.487 122.820 0.115 0.000 1.930 229 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 229 A C 2.121 179.847 177.584 0.238 0.000 1.176 229 A CA 0.620 52.787 52.037 0.218 0.000 0.632 229 A CB -0.185 18.933 19.000 0.197 0.000 0.819 229 A HN 0.136 nan 8.150 nan 0.000 0.445 230 L N -0.896 120.430 121.223 0.171 0.000 2.093 230 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 230 L C 2.305 179.232 176.870 0.096 0.000 1.085 230 L CA 2.153 57.075 54.840 0.137 0.000 0.755 230 L CB -0.997 41.134 42.059 0.120 0.000 0.904 230 L HN 0.650 nan 8.230 nan 0.000 0.435 231 H N -0.431 118.625 119.070 -0.023 0.000 2.270 231 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 231 H C 2.200 177.432 175.328 -0.161 0.000 1.077 231 H CA 2.065 58.068 56.048 -0.076 0.000 1.294 231 H CB -0.137 29.576 29.762 -0.081 0.000 1.371 231 H HN 0.257 nan 8.280 nan 0.000 0.491 232 I N -0.333 120.091 120.570 -0.243 0.000 2.286 232 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 232 I C 2.250 178.203 176.117 -0.273 0.000 1.115 232 I CA 0.915 61.933 61.300 -0.470 0.000 1.392 232 I CB -0.212 37.569 38.000 -0.365 0.000 1.065 232 I HN 0.270 nan 8.210 nan 0.000 0.418 233 L N 0.566 121.679 121.223 -0.184 0.000 2.093 233 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 233 L C 2.183 178.981 176.870 -0.121 0.000 1.085 233 L CA 1.878 56.548 54.840 -0.284 0.000 0.755 233 L CB -0.535 41.356 42.059 -0.281 0.000 0.904 233 L HN 0.229 nan 8.230 nan 0.000 0.435 234 Q N -1.544 118.187 119.800 -0.115 0.000 2.403 234 Q HA 0.013 4.353 4.340 -0.000 0.000 0.203 234 Q C 1.239 177.141 176.000 -0.164 0.000 0.932 234 Q CA 0.113 55.839 55.803 -0.127 0.000 0.945 234 Q CB 0.300 28.986 28.738 -0.087 0.000 1.045 234 Q HN 0.455 nan 8.270 nan 0.000 0.511 235 Q N -0.491 119.195 119.800 -0.190 0.000 2.217 235 Q HA 0.181 4.521 4.340 -0.000 0.000 0.217 235 Q C 1.177 177.161 176.000 -0.025 0.000 0.844 235 Q CA 0.202 55.916 55.803 -0.148 0.000 0.957 235 Q CB 0.932 29.509 28.738 -0.270 0.000 1.127 235 Q HN 0.391 nan 8.270 nan 0.000 0.503 236 L N 0.561 121.765 121.223 -0.033 0.000 2.607 236 L HA 0.105 4.445 4.340 -0.000 0.000 0.228 236 L C 1.836 178.782 176.870 0.127 0.000 1.123 236 L CA 0.360 55.233 54.840 0.055 0.000 0.890 236 L CB 0.209 42.263 42.059 -0.008 0.000 1.103 236 L HN 0.109 nan 8.230 nan 0.000 0.468 237 R N -0.560 119.942 120.500 0.004 0.000 2.312 237 R HA 0.110 4.450 4.340 -0.000 0.000 0.205 237 R C 1.161 177.400 176.300 -0.101 0.000 0.904 237 R CA 0.248 56.263 56.100 -0.140 0.000 1.052 237 R CB 0.039 29.885 30.300 -0.756 0.000 1.014 237 R HN 0.278 nan 8.270 nan 0.000 0.503 238 L N 0.468 121.664 121.223 -0.045 0.000 2.640 238 L HA 0.271 4.611 4.340 -0.000 0.000 0.230 238 L C 0.710 177.596 176.870 0.027 0.000 1.123 238 L CA 0.364 55.191 54.840 -0.023 0.000 0.900 238 L CB 0.299 42.342 42.059 -0.026 0.000 1.146 238 L HN 0.277 nan 8.230 nan 0.000 0.484 239 E N 0.075 120.310 120.200 0.058 0.000 2.562 239 E HA 0.177 4.527 4.350 -0.000 0.000 0.214 239 E C 0.802 177.446 176.600 0.074 0.000 0.979 239 E CA 0.250 56.699 56.400 0.080 0.000 1.002 239 E CB 0.899 30.672 29.700 0.123 0.000 1.048 239 E HN 0.346 nan 8.360 nan 0.000 0.488 240 G N 1.986 110.829 108.800 0.072 0.000 2.326 240 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.286 240 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.286 240 G C -0.170 174.790 174.900 0.099 0.000 1.096 240 G CA 0.265 45.413 45.100 0.079 0.000 1.003 240 G HN 0.142 nan 8.290 nan 0.000 0.503 241 S N 0.211 115.995 115.700 0.139 0.000 2.429 241 S HA 0.477 4.947 4.470 -0.000 0.000 0.302 241 S C 0.431 175.091 174.600 0.101 0.000 1.115 241 S CA -0.708 57.554 58.200 0.102 0.000 1.095 241 S CB 1.380 64.628 63.200 0.080 0.000 0.987 241 S HN 0.558 nan 8.310 nan 0.000 0.474 242 E N 4.020 124.235 120.200 0.026 0.000 2.418 242 E HA 0.035 4.385 4.350 -0.000 0.000 0.261 242 E C -1.291 175.191 176.600 -0.196 0.000 1.070 242 E CA -1.355 55.031 56.400 -0.024 0.000 0.931 242 E CB 0.324 30.010 29.700 -0.024 0.000 0.954 242 E HN 0.321 nan 8.360 nan 0.000 0.439 243 P HA -0.138 nan 4.420 nan 0.000 0.214 243 P C 1.329 178.441 177.300 -0.312 0.000 1.162 243 P CA 0.933 63.693 63.100 -0.566 0.000 0.874 243 P CB 0.081 31.395 31.700 -0.645 0.000 0.784 244 V N 1.322 121.121 119.914 -0.190 0.000 2.317 244 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 244 V C 2.693 178.731 176.094 -0.093 0.000 1.065 244 V CA 1.909 64.141 62.300 -0.113 0.000 1.049 244 V CB -1.305 30.479 31.823 -0.065 0.000 0.651 244 V HN 0.065 nan 8.190 nan 0.000 0.450 245 I N -1.042 119.471 120.570 -0.094 0.000 2.614 245 I HA -0.167 4.003 4.170 -0.000 0.000 0.258 245 I C 2.081 178.153 176.117 -0.076 0.000 1.189 245 I CA 1.175 62.431 61.300 -0.074 0.000 1.462 245 I CB 0.076 38.040 38.000 -0.060 0.000 1.092 245 I HN 0.274 nan 8.210 nan 0.000 0.442 246 L N -0.059 121.100 121.223 -0.107 0.000 2.095 246 L HA -0.147 4.193 4.340 -0.000 0.000 0.204 246 L C 2.427 179.351 176.870 0.090 0.000 1.080 246 L CA 0.948 55.765 54.840 -0.038 0.000 0.759 246 L CB -0.417 41.492 42.059 -0.250 0.000 0.914 246 L HN 0.254 nan 8.230 nan 0.000 0.439 247 L N -0.362 120.864 121.223 0.005 0.000 2.127 247 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 247 L C 2.422 179.304 176.870 0.020 0.000 1.089 247 L CA 1.293 56.153 54.840 0.034 0.000 0.757 247 L CB -0.379 41.666 42.059 -0.024 0.000 0.899 247 L HN 0.222 nan 8.230 nan 0.000 0.434 248 R N -1.377 119.118 120.500 -0.008 0.000 2.313 248 R HA -0.001 4.339 4.340 -0.000 0.000 0.199 248 R C 1.793 178.077 176.300 -0.027 0.000 0.958 248 R CA 0.597 56.687 56.100 -0.016 0.000 1.047 248 R CB 0.013 30.299 30.300 -0.024 0.000 0.955 248 R HN 0.244 nan 8.270 nan 0.000 0.481 249 T N 0.451 114.988 114.554 -0.030 0.000 3.033 249 T HA 0.008 4.358 4.350 -0.000 0.000 0.248 249 T C 1.418 176.103 174.700 -0.026 0.000 1.040 249 T CA 0.240 62.283 62.100 -0.094 0.000 1.133 249 T CB 0.127 68.891 68.868 -0.172 0.000 0.895 249 T HN 0.058 nan 8.240 nan 0.000 0.465 250 L N 1.634 122.862 121.223 0.007 0.000 2.095 250 L HA 0.133 4.473 4.340 -0.000 0.000 0.204 250 L C 2.481 179.328 176.870 -0.037 0.000 1.080 250 L CA 1.758 56.557 54.840 -0.068 0.000 0.759 250 L CB -0.861 41.147 42.059 -0.085 0.000 0.914 250 L HN 0.194 nan 8.230 nan 0.000 0.439 251 Q N -0.297 119.497 119.800 -0.008 0.000 2.002 251 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 251 Q C 2.319 178.324 176.000 0.008 0.000 0.988 251 Q CA 2.214 58.015 55.803 -0.004 0.000 0.843 251 Q CB -0.188 28.551 28.738 0.001 0.000 0.908 251 Q HN 0.498 nan 8.270 nan 0.000 0.420 252 R N -0.098 120.414 120.500 0.021 0.000 2.096 252 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 252 R C 2.201 178.537 176.300 0.060 0.000 1.139 252 R CA 1.621 57.750 56.100 0.047 0.000 0.952 252 R CB -0.197 30.141 30.300 0.063 0.000 0.854 252 R HN 0.386 nan 8.270 nan 0.000 0.436 253 E N 0.531 120.770 120.200 0.065 0.000 2.216 253 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 253 E C 1.967 178.572 176.600 0.008 0.000 0.988 253 E CA 0.538 56.972 56.400 0.057 0.000 0.834 253 E CB -0.100 29.647 29.700 0.078 0.000 0.772 253 E HN 0.170 nan 8.360 nan 0.000 0.479 254 L N 0.731 121.946 121.223 -0.014 0.000 2.044 254 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 254 L C 2.212 179.072 176.870 -0.018 0.000 1.075 254 L CA 1.285 56.107 54.840 -0.030 0.000 0.747 254 L CB -0.448 41.586 42.059 -0.042 0.000 0.903 254 L HN 0.035 nan 8.230 nan 0.000 0.435 255 L N -1.021 120.199 121.223 -0.005 0.000 2.131 255 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 255 L C 2.490 179.358 176.870 -0.004 0.000 1.092 255 L CA 0.954 55.794 54.840 0.000 0.000 0.759 255 L CB -0.704 41.363 42.059 0.013 0.000 0.903 255 L HN 0.368 nan 8.230 nan 0.000 0.435 256 L N -0.055 121.169 121.223 0.001 0.000 2.083 256 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 256 L C 2.302 179.133 176.870 -0.065 0.000 1.083 256 L CA 1.653 56.478 54.840 -0.025 0.000 0.752 256 L CB -0.320 41.746 42.059 0.011 0.000 0.899 256 L HN 0.103 nan 8.230 nan 0.000 0.433 257 L N -1.736 119.466 121.223 -0.036 0.000 2.093 257 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 257 L C 2.468 179.306 176.870 -0.053 0.000 1.085 257 L CA 0.847 55.662 54.840 -0.042 0.000 0.755 257 L CB -0.565 41.477 42.059 -0.027 0.000 0.904 257 L HN 0.133 nan 8.230 nan 0.000 0.435 258 V N 0.289 120.179 119.914 -0.040 0.000 2.287 258 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 258 V C 2.260 178.331 176.094 -0.038 0.000 1.053 258 V CA 1.959 64.240 62.300 -0.033 0.000 1.027 258 V CB -0.611 31.201 31.823 -0.019 0.000 0.646 258 V HN 0.526 nan 8.190 nan 0.000 0.447 259 N N -0.113 118.561 118.700 -0.044 0.000 2.188 259 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 259 N C 1.808 177.271 175.510 -0.078 0.000 1.018 259 N CA 1.337 54.366 53.050 -0.035 0.000 0.858 259 N CB -0.164 38.319 38.487 -0.008 0.000 0.989 259 N HN 0.410 nan 8.380 nan 0.000 0.426 260 L N 0.796 121.924 121.223 -0.159 0.000 2.044 260 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 260 L C 2.403 179.199 176.870 -0.123 0.000 1.075 260 L CA 0.992 55.714 54.840 -0.197 0.000 0.747 260 L CB -0.455 41.446 42.059 -0.264 0.000 0.903 260 L HN 0.039 nan 8.230 nan 0.000 0.435 261 K N 0.525 120.872 120.400 -0.089 0.000 2.209 261 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 261 K C 2.169 178.735 176.600 -0.057 0.000 1.048 261 K CA 1.193 57.441 56.287 -0.066 0.000 0.940 261 K CB -0.067 32.404 32.500 -0.049 0.000 0.729 261 K HN 0.056 nan 8.250 nan 0.000 0.451 262 R N 0.200 120.672 120.500 -0.047 0.000 2.189 262 R HA 0.006 4.346 4.340 -0.000 0.000 0.218 262 R C 0.288 176.565 176.300 -0.037 0.000 1.074 262 R CA 0.825 56.902 56.100 -0.038 0.000 0.991 262 R CB 0.142 30.434 30.300 -0.013 0.000 0.883 262 R HN 0.398 nan 8.270 nan 0.000 0.457 263 Q N 0.953 120.750 119.800 -0.004 0.000 2.916 263 Q HA 0.130 4.470 4.340 -0.000 0.000 0.314 263 Q C -0.905 175.095 176.000 0.001 0.000 1.194 263 Q CA -0.267 55.573 55.803 0.062 0.000 1.079 263 Q CB 1.370 30.194 28.738 0.142 0.000 1.322 263 Q HN 0.031 nan 8.270 nan 0.000 0.500 264 S N -0.642 115.035 115.700 -0.040 0.000 2.498 264 S HA 0.731 5.201 4.470 -0.000 0.000 0.317 264 S C 0.668 175.241 174.600 -0.046 0.000 1.090 264 S CA -0.140 58.033 58.200 -0.045 0.000 1.089 264 S CB 1.844 65.012 63.200 -0.053 0.000 0.997 264 S HN 0.577 nan 8.310 nan 0.000 0.470 265 A N 1.454 124.263 122.820 -0.019 0.000 3.410 265 A HA -0.207 4.113 4.320 -0.000 0.000 0.253 265 A C 1.124 178.733 177.584 0.042 0.000 1.178 265 A CA 1.063 53.093 52.037 -0.012 0.000 1.334 265 A CB -2.575 16.398 19.000 -0.045 0.000 1.097 265 A HN 0.861 nan 8.150 nan 0.000 0.921 266 H N -0.186 118.859 119.070 -0.042 0.000 2.451 266 H HA 0.346 4.902 4.556 -0.000 0.000 0.294 266 H C 0.266 175.568 175.328 -0.043 0.000 1.028 266 H CA 2.087 58.112 56.048 -0.038 0.000 1.349 266 H CB 0.629 30.369 29.762 -0.037 0.000 1.444 266 H HN 0.643 nan 8.280 nan 0.000 0.538 267 T N 0.675 115.271 114.554 0.071 0.000 3.343 267 T HA 0.192 4.542 4.350 -0.000 0.000 0.383 267 T C -2.868 171.809 174.700 -0.038 0.000 1.615 267 T CA -0.993 61.101 62.100 -0.010 0.000 1.153 267 T CB 2.082 70.921 68.868 -0.049 0.000 1.434 267 T HN -0.137 nan 8.240 nan 0.000 0.476 268 P HA 0.162 nan 4.420 nan 0.000 0.264 268 P C 1.126 178.368 177.300 -0.098 0.000 1.193 268 P CA -0.469 62.597 63.100 -0.056 0.000 0.763 268 P CB 0.448 32.124 31.700 -0.040 0.000 0.810 269 L N 4.763 125.912 121.223 -0.123 0.000 2.149 269 L HA -0.333 4.006 4.340 -0.000 0.000 0.223 269 L C 2.216 178.954 176.870 -0.220 0.000 1.089 269 L CA 2.055 56.754 54.840 -0.235 0.000 0.800 269 L CB -0.562 41.425 42.059 -0.119 0.000 0.897 269 L HN 0.394 nan 8.230 nan 0.000 0.443 270 R N -0.841 119.623 120.500 -0.060 0.000 2.171 270 R HA -0.249 4.091 4.340 -0.000 0.000 0.232 270 R C 2.143 178.354 176.300 -0.149 0.000 1.116 270 R CA 1.907 57.985 56.100 -0.036 0.000 0.901 270 R CB -1.220 29.052 30.300 -0.046 0.000 0.850 270 R HN 0.544 nan 8.270 nan 0.000 0.431 271 A N 1.037 123.765 122.820 -0.154 0.000 2.019 271 A HA -0.138 4.181 4.320 -0.000 0.000 0.219 271 A C 2.134 179.619 177.584 -0.165 0.000 1.164 271 A CA 1.041 52.972 52.037 -0.176 0.000 0.644 271 A CB -0.418 18.508 19.000 -0.123 0.000 0.805 271 A HN 0.235 nan 8.150 nan 0.000 0.449 272 L N -1.231 119.895 121.223 -0.162 0.000 2.046 272 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 272 L C 2.218 179.092 176.870 0.007 0.000 1.077 272 L CA 1.709 56.485 54.840 -0.107 0.000 0.747 272 L CB -0.875 41.050 42.059 -0.224 0.000 0.896 272 L HN 0.478 nan 8.230 nan 0.000 0.432 273 F N -0.146 119.765 119.950 -0.065 0.000 2.134 273 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 273 F C 2.138 177.941 175.800 0.004 0.000 1.097 273 F CA 1.235 59.239 58.000 0.007 0.000 1.264 273 F CB -0.312 38.634 39.000 -0.090 0.000 1.001 273 F HN 0.194 nan 8.300 nan 0.000 0.479 274 D N 0.068 120.284 120.400 -0.306 0.000 2.097 274 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 274 D C 2.125 178.449 176.300 0.040 0.000 0.989 274 D CA 1.057 54.801 54.000 -0.426 0.000 0.827 274 D CB -0.140 40.323 40.800 -0.561 0.000 0.966 274 D HN -0.059 nan 8.370 nan 0.000 0.456 275 K N 0.229 120.621 120.400 -0.012 0.000 2.113 275 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 275 K C 1.720 178.270 176.600 -0.083 0.000 1.047 275 K CA 1.134 57.389 56.287 -0.054 0.000 0.928 275 K CB -0.527 31.906 32.500 -0.111 0.000 0.716 275 K HN 0.521 nan 8.250 nan 0.000 0.446 276 H N 0.187 119.326 119.070 0.114 0.000 2.548 276 H HA 0.188 4.744 4.556 -0.000 0.000 0.265 276 H C 0.149 175.591 175.328 0.190 0.000 0.969 276 H CA 0.026 56.157 56.048 0.139 0.000 1.155 276 H CB 0.349 30.195 29.762 0.140 0.000 1.394 276 H HN 0.149 nan 8.280 nan 0.000 0.570 277 R N -0.100 120.614 120.500 0.357 0.000 3.741 277 R HA -0.152 4.188 4.340 -0.000 0.000 0.292 277 R C 0.522 176.953 176.300 0.218 0.000 1.176 277 R CA 0.542 56.839 56.100 0.329 0.000 0.794 277 R CB -1.836 28.575 30.300 0.185 0.000 1.213 277 R HN 0.144 nan 8.270 nan 0.000 0.494 278 V N -1.795 118.273 119.914 0.257 0.000 3.572 278 V HA -0.010 4.110 4.120 -0.000 0.000 0.260 278 V C 0.798 176.876 176.094 -0.027 0.000 1.324 278 V CA 0.432 62.783 62.300 0.086 0.000 1.068 278 V CB -0.023 31.863 31.823 0.104 0.000 0.837 278 V HN 0.540 nan 8.190 nan 0.000 0.450 279 W N 4.550 125.840 121.300 -0.018 0.000 2.514 279 W HA 0.028 4.688 4.660 -0.000 0.000 0.485 279 W C 0.988 177.417 176.519 -0.150 0.000 0.971 279 W CA 0.549 57.782 57.345 -0.188 0.000 1.763 279 W CB -0.265 29.105 29.460 -0.150 0.000 1.572 279 W HN 0.505 nan 8.180 nan 0.000 0.374 280 Q N 1.596 121.015 119.800 -0.634 0.000 2.245 280 Q HA 0.068 4.407 4.340 -0.000 0.000 0.236 280 Q C 0.751 176.475 176.000 -0.459 0.000 0.842 280 Q CA 0.357 55.757 55.803 -0.672 0.000 0.945 280 Q CB 0.053 28.514 28.738 -0.461 0.000 1.122 280 Q HN 0.508 nan 8.270 nan 0.000 0.506 281 N N 0.741 119.245 118.700 -0.326 0.000 2.200 281 N HA 0.149 4.889 4.740 -0.000 0.000 0.233 281 N C 1.086 176.477 175.510 -0.199 0.000 1.236 281 N CA -0.006 52.922 53.050 -0.204 0.000 0.845 281 N CB 0.334 38.757 38.487 -0.106 0.000 1.257 281 N HN 0.051 nan 8.380 nan 0.000 0.472 282 R N 0.471 120.829 120.500 -0.235 0.000 2.372 282 R HA -0.128 4.212 4.340 -0.000 0.000 0.254 282 R C 0.456 176.610 176.300 -0.242 0.000 1.202 282 R CA 0.742 56.714 56.100 -0.214 0.000 1.042 282 R CB -0.266 29.901 30.300 -0.221 0.000 0.863 282 R HN 0.105 nan 8.270 nan 0.000 0.488 283 R N -0.098 120.213 120.500 -0.314 0.000 2.230 283 R HA 0.148 4.488 4.340 -0.000 0.000 0.337 283 R C 0.093 176.311 176.300 -0.136 0.000 1.063 283 R CA 0.766 56.645 56.100 -0.368 0.000 0.935 283 R CB 0.913 30.822 30.300 -0.652 0.000 1.121 283 R HN 0.286 nan 8.270 nan 0.000 0.486 284 G N 3.699 112.439 108.800 -0.100 0.000 3.382 284 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.214 284 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.214 284 G C 0.707 175.601 174.900 -0.009 0.000 1.025 284 G CA 0.193 45.282 45.100 -0.018 0.000 0.869 284 G HN 0.528 nan 8.290 nan 0.000 0.458 285 M N 0.535 120.110 119.600 -0.042 0.000 2.123 285 M HA 0.236 4.716 4.480 -0.000 0.000 0.263 285 M C 2.557 178.854 176.300 -0.006 0.000 1.069 285 M CA 1.402 56.684 55.300 -0.030 0.000 1.133 285 M CB -0.195 32.373 32.600 -0.053 0.000 1.356 285 M HN 0.219 nan 8.290 nan 0.000 0.415 286 M N -0.165 119.432 119.600 -0.006 0.000 2.117 286 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 286 M C 2.206 178.615 176.300 0.182 0.000 1.065 286 M CA 1.864 57.219 55.300 0.093 0.000 1.114 286 M CB -1.688 31.008 32.600 0.160 0.000 1.361 286 M HN 0.463 nan 8.290 nan 0.000 0.408 287 G N -0.982 107.958 108.800 0.233 0.000 2.448 287 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 287 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 287 G C 1.492 176.450 174.900 0.097 0.000 1.135 287 G CA 0.439 45.670 45.100 0.218 0.000 0.784 287 G HN 0.533 nan 8.290 nan 0.000 0.543 288 E N 0.307 120.543 120.200 0.062 0.000 2.106 288 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 288 E C 2.747 179.357 176.600 0.017 0.000 0.984 288 E CA 0.756 57.174 56.400 0.029 0.000 0.806 288 E CB -0.097 29.610 29.700 0.012 0.000 0.750 288 E HN 0.355 nan 8.360 nan 0.000 0.458 289 A N 1.069 123.900 122.820 0.019 0.000 1.855 289 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 289 A C 2.171 179.758 177.584 0.004 0.000 1.191 289 A CA 1.005 53.043 52.037 0.001 0.000 0.613 289 A CB -0.751 18.248 19.000 -0.002 0.000 0.829 289 A HN 0.269 nan 8.150 nan 0.000 0.442 290 L N 0.013 121.249 121.223 0.023 0.000 2.081 290 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 290 L C 2.093 178.963 176.870 0.000 0.000 1.080 290 L CA 1.238 56.082 54.840 0.007 0.000 0.754 290 L CB -0.617 41.449 42.059 0.013 0.000 0.893 290 L HN 0.419 nan 8.230 nan 0.000 0.433 291 N N -0.188 118.518 118.700 0.009 0.000 2.396 291 N HA -0.116 4.624 4.740 -0.000 0.000 0.180 291 N C 1.585 177.093 175.510 -0.002 0.000 1.028 291 N CA 0.865 53.918 53.050 0.004 0.000 0.893 291 N CB 0.101 38.595 38.487 0.012 0.000 0.967 291 N HN 0.168 nan 8.380 nan 0.000 0.440 292 R N -0.183 120.313 120.500 -0.006 0.000 2.476 292 R HA 0.362 4.702 4.340 -0.000 0.000 0.276 292 R C -0.479 175.813 176.300 -0.015 0.000 0.941 292 R CA -0.020 56.075 56.100 -0.009 0.000 1.088 292 R CB 0.456 30.750 30.300 -0.009 0.000 1.216 292 R HN 0.016 nan 8.270 nan 0.000 0.533 293 L N 1.666 122.878 121.223 -0.018 0.000 2.272 293 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 293 L C 0.129 176.988 176.870 -0.019 0.000 1.032 293 L CA -0.752 54.074 54.840 -0.022 0.000 0.810 293 L CB 1.702 43.744 42.059 -0.029 0.000 1.205 293 L HN 0.113 nan 8.230 nan 0.000 0.422 294 S N 1.565 117.255 115.700 -0.016 0.000 2.592 294 S HA 0.162 4.632 4.470 -0.000 0.000 0.271 294 S C 0.769 175.358 174.600 -0.018 0.000 1.326 294 S CA -0.726 57.465 58.200 -0.015 0.000 1.024 294 S CB 1.625 64.819 63.200 -0.011 0.000 0.921 294 S HN 0.635 nan 8.310 nan 0.000 0.527 295 Q N 1.572 121.360 119.800 -0.021 0.000 2.156 295 Q HA -0.148 4.192 4.340 -0.000 0.000 0.211 295 Q C 2.320 178.309 176.000 -0.019 0.000 0.995 295 Q CA 2.687 58.476 55.803 -0.023 0.000 0.877 295 Q CB -1.389 27.334 28.738 -0.025 0.000 0.920 295 Q HN 1.027 nan 8.270 nan 0.000 0.416 296 T N -1.885 112.660 114.554 -0.015 0.000 2.857 296 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 296 T C 1.745 176.438 174.700 -0.010 0.000 1.048 296 T CA 1.004 63.097 62.100 -0.012 0.000 1.139 296 T CB -0.211 68.652 68.868 -0.009 0.000 0.874 296 T HN 0.233 nan 8.240 nan 0.000 0.455 297 Q N 0.395 120.189 119.800 -0.011 0.000 2.030 297 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 297 Q C 2.297 178.288 176.000 -0.016 0.000 0.986 297 Q CA 1.279 57.075 55.803 -0.011 0.000 0.843 297 Q CB -0.451 28.278 28.738 -0.014 0.000 0.904 297 Q HN 0.289 nan 8.270 nan 0.000 0.420 298 L N 1.002 122.213 121.223 -0.021 0.000 2.089 298 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 298 L C 2.383 179.241 176.870 -0.020 0.000 1.079 298 L CA 1.803 56.628 54.840 -0.024 0.000 0.758 298 L CB -0.528 41.515 42.059 -0.026 0.000 0.891 298 L HN 0.155 nan 8.230 nan 0.000 0.433 299 R N -1.014 119.477 120.500 -0.016 0.000 2.062 299 R HA -0.178 4.162 4.340 -0.000 0.000 0.231 299 R C 2.220 178.514 176.300 -0.010 0.000 1.136 299 R CA 1.737 57.830 56.100 -0.012 0.000 0.948 299 R CB -0.229 30.065 30.300 -0.011 0.000 0.845 299 R HN 0.488 nan 8.270 nan 0.000 0.430 300 Q N -0.238 119.557 119.800 -0.008 0.000 2.112 300 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 300 Q C 2.054 178.051 176.000 -0.004 0.000 0.987 300 Q CA 1.847 57.648 55.803 -0.003 0.000 0.858 300 Q CB -0.212 28.526 28.738 0.001 0.000 0.905 300 Q HN 0.449 nan 8.270 nan 0.000 0.420 301 A N 0.255 123.070 122.820 -0.009 0.000 2.070 301 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 301 A C 2.215 179.791 177.584 -0.012 0.000 1.159 301 A CA 1.067 53.096 52.037 -0.013 0.000 0.656 301 A CB -0.275 18.709 19.000 -0.027 0.000 0.800 301 A HN 0.219 nan 8.150 nan 0.000 0.453 302 V N -0.065 119.842 119.914 -0.012 0.000 2.719 302 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 302 V C 2.538 178.627 176.094 -0.008 0.000 1.065 302 V CA 1.593 63.886 62.300 -0.011 0.000 1.086 302 V CB -0.580 31.237 31.823 -0.011 0.000 0.700 302 V HN 0.588 nan 8.190 nan 0.000 0.467 303 Q N 0.039 119.836 119.800 -0.006 0.000 2.049 303 Q HA -0.071 4.269 4.340 -0.000 0.000 0.198 303 Q C 2.365 178.363 176.000 -0.004 0.000 0.971 303 Q CA 1.341 57.141 55.803 -0.005 0.000 0.833 303 Q CB -0.327 28.410 28.738 -0.003 0.000 0.896 303 Q HN 0.514 nan 8.270 nan 0.000 0.434 304 L N 0.714 121.937 121.223 0.001 0.000 1.989 304 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 304 L C 2.598 179.470 176.870 0.004 0.000 1.071 304 L CA 1.065 55.909 54.840 0.006 0.000 0.749 304 L CB -0.714 41.354 42.059 0.014 0.000 0.890 304 L HN 0.186 nan 8.230 nan 0.000 0.431 305 L N -0.551 120.674 121.223 0.003 0.000 2.081 305 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 305 L C 2.596 179.461 176.870 -0.009 0.000 1.080 305 L CA 1.593 56.434 54.840 0.002 0.000 0.754 305 L CB -0.285 41.773 42.059 -0.001 0.000 0.893 305 L HN 0.348 nan 8.230 nan 0.000 0.433 306 T N -0.875 113.673 114.554 -0.011 0.000 2.737 306 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 306 T C 1.904 176.590 174.700 -0.024 0.000 1.038 306 T CA 1.088 63.178 62.100 -0.017 0.000 1.144 306 T CB -0.093 68.767 68.868 -0.014 0.000 0.866 306 T HN 0.342 nan 8.240 nan 0.000 0.434 307 R N 0.694 121.182 120.500 -0.020 0.000 2.097 307 R HA -0.110 4.230 4.340 -0.000 0.000 0.236 307 R C 2.757 179.036 176.300 -0.035 0.000 1.135 307 R CA 1.911 57.996 56.100 -0.025 0.000 0.934 307 R CB -1.149 29.142 30.300 -0.015 0.000 0.846 307 R HN 0.328 nan 8.270 nan 0.000 0.431 308 T N 0.905 115.443 114.554 -0.027 0.000 2.653 308 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 308 T C 1.704 176.370 174.700 -0.057 0.000 1.035 308 T CA 1.948 64.025 62.100 -0.037 0.000 1.154 308 T CB -0.304 68.549 68.868 -0.024 0.000 0.862 308 T HN 0.314 nan 8.240 nan 0.000 0.441 309 E N 0.573 120.744 120.200 -0.049 0.000 2.209 309 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 309 E C 1.922 178.473 176.600 -0.081 0.000 0.993 309 E CA 0.953 57.318 56.400 -0.058 0.000 0.819 309 E CB -0.382 29.294 29.700 -0.040 0.000 0.745 309 E HN 0.486 nan 8.360 nan 0.000 0.477 310 L N -0.884 120.290 121.223 -0.082 0.000 2.221 310 L HA -0.022 4.318 4.340 -0.000 0.000 0.202 310 L C 2.258 179.037 176.870 -0.153 0.000 1.074 310 L CA 1.232 56.004 54.840 -0.112 0.000 0.795 310 L CB -0.362 41.649 42.059 -0.080 0.000 0.960 310 L HN 0.134 nan 8.230 nan 0.000 0.458 311 T N 0.739 115.226 114.554 -0.110 0.000 2.737 311 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 311 T C 1.712 176.329 174.700 -0.138 0.000 1.040 311 T CA 1.535 63.572 62.100 -0.104 0.000 1.142 311 T CB -0.225 68.607 68.868 -0.059 0.000 0.861 311 T HN 0.154 nan 8.240 nan 0.000 0.456 312 L N 0.082 121.223 121.223 -0.137 0.000 2.478 312 L HA 0.151 4.491 4.340 -0.000 0.000 0.223 312 L C 1.562 178.295 176.870 -0.229 0.000 1.140 312 L CA 1.524 56.282 54.840 -0.136 0.000 0.842 312 L CB -0.129 41.866 42.059 -0.107 0.000 0.953 312 L HN 0.009 nan 8.230 nan 0.000 0.452 313 K N -1.590 118.590 120.400 -0.366 0.000 2.438 313 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 313 K C 1.184 176.965 176.600 -1.364 0.000 1.081 313 K CA 0.057 55.941 56.287 -0.671 0.000 1.053 313 K CB 0.775 33.101 32.500 -0.290 0.000 0.908 313 K HN 0.412 nan 8.250 nan 0.000 0.556 314 Q N 0.358 119.648 119.800 -0.851 0.000 2.387 314 Q HA 0.017 4.357 4.340 -0.000 0.000 0.208 314 Q C 0.727 176.509 176.000 -0.364 0.000 0.935 314 Q CA 0.705 56.159 55.803 -0.581 0.000 0.891 314 Q CB 0.433 29.029 28.738 -0.237 0.000 1.007 314 Q HN 0.111 nan 8.270 nan 0.000 0.548 315 D N -0.229 120.039 120.400 -0.220 0.000 2.348 315 D HA -0.009 4.631 4.640 -0.000 0.000 0.211 315 D C -0.573 175.812 176.300 0.142 0.000 0.998 315 D CA 0.192 54.198 54.000 0.010 0.000 0.873 315 D CB 0.154 40.959 40.800 0.008 0.000 0.925 315 D HN 0.134 nan 8.370 nan 0.000 0.524 316 Y N -0.022 120.280 120.300 0.004 0.000 3.001 316 Y HA -0.106 4.444 4.550 -0.000 0.000 0.199 316 Y C 1.115 177.020 175.900 0.010 0.000 1.320 316 Y CA 0.480 58.582 58.100 0.003 0.000 0.974 316 Y CB -1.801 36.661 38.460 0.002 0.000 1.291 316 Y HN 0.137 nan 8.280 nan 0.000 0.465 317 G N 0.411 109.272 108.800 0.101 0.000 2.465 317 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.230 317 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.230 317 G C -0.033 174.904 174.900 0.062 0.000 1.324 317 G CA -0.351 44.800 45.100 0.085 0.000 0.878 317 G HN 0.432 nan 8.290 nan 0.000 0.497 318 Q N 0.857 120.680 119.800 0.039 0.000 2.189 318 Q HA 0.346 4.686 4.340 -0.000 0.000 0.221 318 Q C 1.198 177.228 176.000 0.050 0.000 0.848 318 Q CA 0.221 56.044 55.803 0.033 0.000 1.007 318 Q CB 0.503 29.245 28.738 0.006 0.000 1.116 318 Q HN 1.468 nan 8.270 nan 0.000 0.481 319 S N -1.658 114.094 115.700 0.085 0.000 3.572 319 S HA -0.158 4.312 4.470 -0.000 0.000 0.394 319 S C 0.759 175.436 174.600 0.128 0.000 0.923 319 S CA 0.311 58.599 58.200 0.148 0.000 1.291 319 S CB -2.279 61.003 63.200 0.136 0.000 0.914 319 S HN 0.281 nan 8.310 nan 0.000 0.545 320 V N 0.083 120.031 119.914 0.057 0.000 2.469 320 V HA -0.225 3.895 4.120 -0.000 0.000 0.251 320 V C 2.304 178.391 176.094 -0.011 0.000 1.064 320 V CA 2.481 64.760 62.300 -0.035 0.000 1.066 320 V CB -1.116 30.614 31.823 -0.154 0.000 0.667 320 V HN 0.887 nan 8.190 nan 0.000 0.461 321 W N 0.271 121.549 121.300 -0.038 0.000 2.290 321 W HA -0.312 4.348 4.660 -0.000 0.000 0.311 321 W C 2.620 179.119 176.519 -0.033 0.000 1.238 321 W CA 1.985 59.297 57.345 -0.056 0.000 1.255 321 W CB -0.965 28.456 29.460 -0.064 0.000 1.145 321 W HN 0.233 nan 8.180 nan 0.000 0.506 322 A N 0.391 123.343 122.820 0.221 0.000 1.873 322 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 322 A C 1.869 179.514 177.584 0.101 0.000 1.193 322 A CA 2.100 54.216 52.037 0.132 0.000 0.629 322 A CB -0.925 18.132 19.000 0.094 0.000 0.826 322 A HN 0.411 nan 8.150 nan 0.000 0.447 323 E N -0.268 119.977 120.200 0.074 0.000 2.153 323 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 323 E C 1.979 178.626 176.600 0.079 0.000 0.988 323 E CA 1.027 57.462 56.400 0.058 0.000 0.811 323 E CB -0.324 29.393 29.700 0.029 0.000 0.746 323 E HN 0.664 nan 8.360 nan 0.000 0.466 324 L N 0.672 121.939 121.223 0.074 0.000 2.141 324 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 324 L C 2.607 179.596 176.870 0.199 0.000 1.094 324 L CA 1.066 55.978 54.840 0.121 0.000 0.763 324 L CB -0.307 41.723 42.059 -0.047 0.000 0.908 324 L HN 0.165 nan 8.230 nan 0.000 0.437 325 E N 0.314 120.606 120.200 0.152 0.000 2.028 325 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 325 E C 2.186 178.873 176.600 0.145 0.000 0.988 325 E CA 1.130 57.623 56.400 0.155 0.000 0.799 325 E CB -0.169 29.604 29.700 0.122 0.000 0.755 325 E HN 0.395 nan 8.360 nan 0.000 0.447 326 G N 1.300 110.169 108.800 0.115 0.000 2.432 326 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 326 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 326 G C 1.553 176.511 174.900 0.097 0.000 1.135 326 G CA 0.556 45.714 45.100 0.096 0.000 0.767 326 G HN 0.280 nan 8.290 nan 0.000 0.550 327 L N 1.283 122.574 121.223 0.113 0.000 2.072 327 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 327 L C 3.231 180.154 176.870 0.089 0.000 1.079 327 L CA 1.663 56.561 54.840 0.097 0.000 0.752 327 L CB -0.220 41.912 42.059 0.122 0.000 0.906 327 L HN 0.399 nan 8.230 nan 0.000 0.436 328 S N -0.519 115.279 115.700 0.164 0.000 2.442 328 S HA -0.151 4.319 4.470 -0.000 0.000 0.236 328 S C 1.790 176.424 174.600 0.057 0.000 1.007 328 S CA 0.881 59.159 58.200 0.130 0.000 0.965 328 S CB -0.569 62.832 63.200 0.335 0.000 0.773 328 S HN 0.447 nan 8.310 nan 0.000 0.504 329 L N 0.205 121.480 121.223 0.086 0.000 2.270 329 L HA 0.161 4.501 4.340 -0.000 0.000 0.210 329 L C 2.471 179.372 176.870 0.053 0.000 1.104 329 L CA 0.359 55.256 54.840 0.096 0.000 0.804 329 L CB -0.380 41.777 42.059 0.163 0.000 0.937 329 L HN 0.298 nan 8.230 nan 0.000 0.450 330 L N 0.322 121.564 121.223 0.032 0.000 2.240 330 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 330 L C 2.008 178.852 176.870 -0.044 0.000 1.106 330 L CA 1.514 56.363 54.840 0.015 0.000 0.793 330 L CB -0.335 41.735 42.059 0.018 0.000 0.927 330 L HN 0.304 nan 8.230 nan 0.000 0.446 331 L N -1.524 119.651 121.223 -0.080 0.000 2.650 331 L HA -0.077 4.263 4.340 -0.000 0.000 0.235 331 L C 1.582 178.357 176.870 -0.157 0.000 1.149 331 L CA -0.183 54.592 54.840 -0.109 0.000 0.887 331 L CB -0.410 41.573 42.059 -0.125 0.000 1.021 331 L HN 0.314 nan 8.230 nan 0.000 0.441 332 C N -2.613 116.532 119.300 -0.258 0.000 3.685 332 C HA 0.253 4.713 4.460 -0.000 0.000 0.513 332 C C 0.797 175.516 174.990 -0.451 0.000 1.448 332 C CA -0.394 58.377 59.018 -0.411 0.000 2.275 332 C CB 0.085 27.465 27.740 -0.600 0.000 3.373 332 C HN 0.344 nan 8.230 nan 0.000 0.627 333 H N 1.189 120.259 119.070 0.001 0.000 2.622 333 H HA 0.360 4.916 4.556 -0.000 0.000 0.363 333 H C -0.663 174.665 175.328 -0.000 0.000 1.151 333 H CA -0.324 55.724 56.048 0.002 0.000 1.184 333 H CB 0.788 30.553 29.762 0.006 0.000 1.643 333 H HN 0.197 nan 8.280 nan 0.000 0.531 334 K N 3.280 123.752 120.400 0.120 0.000 2.416 334 K HA 0.142 4.462 4.320 -0.000 0.000 0.283 334 K C -1.962 174.674 176.600 0.059 0.000 1.037 334 K CA -1.115 55.209 56.287 0.061 0.000 0.995 334 K CB 0.223 32.748 32.500 0.042 0.000 0.938 334 K HN 0.429 nan 8.250 nan 0.000 0.475 335 P HA 0.378 nan 4.420 nan 0.000 0.284 335 P C -0.601 176.712 177.300 0.021 0.000 1.287 335 P CA -0.634 62.486 63.100 0.033 0.000 0.824 335 P CB 1.047 32.763 31.700 0.027 0.000 1.180 336 L N -0.908 120.325 121.223 0.017 0.000 2.260 336 L HA 0.631 4.971 4.340 -0.000 0.000 0.265 336 L C 0.940 177.815 176.870 0.008 0.000 1.015 336 L CA -1.152 53.695 54.840 0.011 0.000 0.826 336 L CB 1.063 43.127 42.059 0.009 0.000 1.373 336 L HN 0.317 nan 8.230 nan 0.000 0.450 337 A N -0.144 122.679 122.820 0.006 0.000 2.797 337 A HA 0.241 4.561 4.320 -0.000 0.000 0.287 337 A C -0.426 177.161 177.584 0.004 0.000 1.369 337 A CA -0.215 51.824 52.037 0.004 0.000 0.968 337 A CB -0.862 18.139 19.000 0.002 0.000 1.069 337 A HN 0.626 nan 8.150 nan 0.000 0.571 338 D N 0.000 120.403 120.400 0.006 0.000 6.856 338 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 338 D CA 0.000 54.003 54.000 0.006 0.000 0.868 338 D CB 0.000 40.803 40.800 0.006 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683