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 2ojz_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPTLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHIPLTFGA DATA SEQUENCE GTKLEVKRSD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.275 176.300 -0.042 0.000 2.045 1 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 2 I N 1.845 122.387 120.570 -0.048 0.000 2.517 2 I HA 0.167 4.337 4.170 -0.000 0.000 0.285 2 I C 0.528 176.627 176.117 -0.030 0.000 1.106 2 I CA -0.271 61.004 61.300 -0.043 0.000 1.402 2 I CB -0.350 37.634 38.000 -0.027 0.000 1.399 2 I HN 0.394 nan 8.210 nan 0.000 0.535 3 L N 7.756 128.972 121.223 -0.013 0.000 2.350 3 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 3 L C -0.030 176.847 176.870 0.011 0.000 1.099 3 L CA 0.023 54.865 54.840 0.004 0.000 0.808 3 L CB 0.638 42.706 42.059 0.014 0.000 1.149 3 L HN 0.396 nan 8.230 nan 0.000 0.442 4 M N 3.510 123.122 119.600 0.019 0.000 2.072 4 M HA 0.327 4.807 4.480 -0.000 0.000 0.331 4 M C -0.629 175.710 176.300 0.065 0.000 1.004 4 M CA -0.318 54.998 55.300 0.027 0.000 0.952 4 M CB 0.958 33.553 32.600 -0.008 0.000 1.511 4 M HN 0.433 nan 8.290 nan 0.000 0.422 5 T N 3.830 118.430 114.554 0.076 0.000 2.756 5 T HA 0.454 4.804 4.350 -0.000 0.000 0.290 5 T C 0.111 174.880 174.700 0.114 0.000 0.985 5 T CA -0.518 61.635 62.100 0.088 0.000 0.955 5 T CB 1.114 70.025 68.868 0.071 0.000 0.930 5 T HN 0.489 nan 8.240 nan 0.000 0.451 6 Q N 2.061 121.939 119.800 0.131 0.000 2.230 6 Q HA 0.629 4.969 4.340 -0.000 0.000 0.253 6 Q C -0.077 176.004 176.000 0.135 0.000 0.919 6 Q CA -0.803 55.101 55.803 0.169 0.000 0.908 6 Q CB 1.491 30.351 28.738 0.203 0.000 1.245 6 Q HN 0.763 nan 8.270 nan 0.000 0.437 7 T N -0.844 113.792 114.554 0.137 0.000 2.993 7 T HA 0.568 4.918 4.350 -0.000 0.000 0.312 7 T C -2.813 171.941 174.700 0.089 0.000 1.115 7 T CA -1.835 60.323 62.100 0.096 0.000 1.027 7 T CB 1.817 70.729 68.868 0.073 0.000 1.116 7 T HN 0.287 nan 8.240 nan 0.000 0.464 8 P HA 0.410 nan 4.420 nan 0.000 0.278 8 P C 0.723 178.062 177.300 0.064 0.000 1.258 8 P CA -0.902 62.231 63.100 0.055 0.000 0.811 8 P CB 1.332 33.054 31.700 0.038 0.000 1.063 9 L N -0.882 120.372 121.223 0.052 0.000 2.313 9 L HA 0.056 4.396 4.340 -0.000 0.000 0.214 9 L C 1.414 178.309 176.870 0.042 0.000 1.119 9 L CA 1.177 56.047 54.840 0.051 0.000 0.809 9 L CB -0.290 41.791 42.059 0.038 0.000 0.933 9 L HN 0.388 nan 8.230 nan 0.000 0.449 10 S N -0.576 115.146 115.700 0.035 0.000 2.549 10 S HA 0.676 5.146 4.470 -0.000 0.000 0.280 10 S C -1.283 173.343 174.600 0.043 0.000 1.109 10 S CA -0.490 57.733 58.200 0.039 0.000 0.905 10 S CB 1.995 65.207 63.200 0.018 0.000 1.081 10 S HN 0.015 nan 8.310 nan 0.000 0.477 11 L N 5.100 126.356 121.223 0.056 0.000 2.617 11 L HA 0.511 4.851 4.340 -0.000 0.000 0.259 11 L C -2.595 174.316 176.870 0.069 0.000 0.995 11 L CA -1.174 53.695 54.840 0.048 0.000 0.899 11 L CB 2.231 44.303 42.059 0.021 0.000 1.181 11 L HN 0.398 nan 8.230 nan 0.000 0.437 12 P HA 0.339 nan 4.420 nan 0.000 0.276 12 P C -1.096 176.250 177.300 0.076 0.000 1.230 12 P CA -0.034 63.138 63.100 0.119 0.000 0.776 12 P CB 1.537 33.336 31.700 0.166 0.000 0.888 13 V N -0.150 119.803 119.914 0.065 0.000 3.147 13 V HA 0.626 4.745 4.120 -0.000 0.000 0.306 13 V C -0.558 175.546 176.094 0.017 0.000 1.209 13 V CA -0.866 61.450 62.300 0.028 0.000 1.023 13 V CB 1.938 33.763 31.823 0.003 0.000 1.059 13 V HN 0.415 nan 8.190 nan 0.000 0.435 14 S N 3.144 118.844 115.700 -0.001 0.000 2.541 14 S HA 0.650 5.120 4.470 -0.000 0.000 0.283 14 S C -0.063 174.526 174.600 -0.017 0.000 1.196 14 S CA -0.662 57.531 58.200 -0.012 0.000 1.062 14 S CB 1.226 64.415 63.200 -0.018 0.000 1.009 14 S HN 0.800 nan 8.310 nan 0.000 0.502 15 L N 2.392 123.604 121.223 -0.018 0.000 2.615 15 L HA 0.075 4.415 4.340 -0.000 0.000 0.284 15 L C 1.561 178.415 176.870 -0.027 0.000 1.237 15 L CA 0.979 55.807 54.840 -0.019 0.000 0.905 15 L CB -0.420 41.629 42.059 -0.017 0.000 1.149 15 L HN 1.153 nan 8.230 nan 0.000 0.499 16 G N 1.773 110.551 108.800 -0.036 0.000 2.225 16 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.254 16 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.254 16 G C 0.060 174.932 174.900 -0.047 0.000 0.988 16 G CA 0.358 45.433 45.100 -0.042 0.000 0.625 16 G HN 0.813 nan 8.290 nan 0.000 0.527 17 D N -0.020 120.354 120.400 -0.044 0.000 2.469 17 D HA 0.569 5.209 4.640 -0.000 0.000 0.278 17 D C 0.417 176.676 176.300 -0.068 0.000 1.231 17 D CA 0.143 54.115 54.000 -0.048 0.000 1.075 17 D CB 0.170 40.950 40.800 -0.034 0.000 1.121 17 D HN 0.759 nan 8.370 nan 0.000 0.571 18 Q N -0.668 119.091 119.800 -0.070 0.000 2.304 18 Q HA 0.668 5.007 4.340 -0.000 0.000 0.270 18 Q C -1.906 174.036 176.000 -0.097 0.000 1.035 18 Q CA -1.165 54.582 55.803 -0.094 0.000 0.781 18 Q CB 1.991 30.678 28.738 -0.084 0.000 1.261 18 Q HN 0.653 nan 8.270 nan 0.000 0.444 19 A N 2.301 125.042 122.820 -0.133 0.000 2.354 19 A HA 0.886 5.205 4.320 -0.000 0.000 0.321 19 A C -0.845 176.646 177.584 -0.155 0.000 1.125 19 A CA -0.733 51.223 52.037 -0.135 0.000 0.799 19 A CB 2.156 21.059 19.000 -0.161 0.000 1.293 19 A HN 0.673 nan 8.150 nan 0.000 0.452 20 S N 0.281 115.903 115.700 -0.129 0.000 2.619 20 S HA 0.555 5.025 4.470 -0.000 0.000 0.280 20 S C -0.970 173.568 174.600 -0.104 0.000 1.150 20 S CA -0.221 57.903 58.200 -0.127 0.000 0.978 20 S CB 0.833 63.988 63.200 -0.075 0.000 1.041 20 S HN 0.525 nan 8.310 nan 0.000 0.485 21 I N 1.986 122.470 120.570 -0.144 0.000 2.378 21 I HA 0.442 4.611 4.170 -0.000 0.000 0.291 21 I C 0.342 176.523 176.117 0.106 0.000 0.992 21 I CA -0.319 60.963 61.300 -0.029 0.000 1.154 21 I CB 1.900 39.866 38.000 -0.056 0.000 1.315 21 I HN 0.425 nan 8.210 nan 0.000 0.448 22 S N 4.516 120.326 115.700 0.182 0.000 2.617 22 S HA 0.617 5.086 4.470 -0.000 0.000 0.283 22 S C -0.943 173.874 174.600 0.361 0.000 1.189 22 S CA -0.422 57.925 58.200 0.246 0.000 1.036 22 S CB 1.172 64.459 63.200 0.145 0.000 1.014 22 S HN 0.780 nan 8.310 nan 0.000 0.522 23 c N 5.132 123.968 118.600 0.394 0.000 2.752 23 c HA 0.764 5.333 4.570 -0.000 0.000 0.360 23 c C -0.994 173.273 174.090 0.294 0.000 1.081 23 c CA -0.691 55.822 56.329 0.307 0.000 1.272 23 c CB 0.698 43.321 42.510 0.190 0.000 1.754 23 c HN 1.066 nan 8.230 nan 0.000 0.483 24 R N 3.982 124.601 120.500 0.199 0.000 2.532 24 R HA 0.705 5.045 4.340 -0.000 0.000 0.297 24 R C -0.424 175.961 176.300 0.140 0.000 0.984 24 R CA 0.050 56.251 56.100 0.169 0.000 0.884 24 R CB 1.843 32.204 30.300 0.101 0.000 1.182 24 R HN 0.955 nan 8.270 nan 0.000 0.442 25 S N 1.989 117.791 115.700 0.171 0.000 2.541 25 S HA 0.118 4.588 4.470 -0.000 0.000 0.283 25 S C 1.030 175.671 174.600 0.068 0.000 1.196 25 S CA -0.235 58.035 58.200 0.116 0.000 1.062 25 S CB 1.803 65.100 63.200 0.161 0.000 1.009 25 S HN 0.769 nan 8.310 nan 0.000 0.502 26 S N 1.847 117.568 115.700 0.036 0.000 2.453 26 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 26 S C 1.197 175.798 174.600 0.000 0.000 1.005 26 S CA 0.923 59.132 58.200 0.014 0.000 0.949 26 S CB -0.646 62.555 63.200 0.001 0.000 0.774 26 S HN 0.970 nan 8.310 nan 0.000 0.510 27 S N 1.425 117.129 115.700 0.006 0.000 2.918 27 S HA 0.084 4.554 4.470 -0.000 0.000 0.264 27 S C 1.193 175.805 174.600 0.020 0.000 1.078 27 S CA 0.148 58.362 58.200 0.024 0.000 0.918 27 S CB -0.883 62.337 63.200 0.033 0.000 0.882 27 S HN 0.619 nan 8.310 nan 0.000 0.466 28 N N 2.701 121.419 118.700 0.030 0.000 2.635 28 N HA 0.204 4.944 4.740 -0.000 0.000 0.191 28 N C 1.357 176.864 175.510 -0.004 0.000 1.155 28 N CA 1.439 54.506 53.050 0.028 0.000 0.927 28 N CB -0.735 37.791 38.487 0.066 0.000 0.976 28 N HN 0.741 nan 8.380 nan 0.000 0.448 29 G N -0.906 107.878 108.800 -0.027 0.000 2.317 29 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.227 29 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.227 29 G C -0.080 174.759 174.900 -0.101 0.000 1.042 29 G CA 0.042 45.116 45.100 -0.044 0.000 0.623 29 G HN 0.515 nan 8.290 nan 0.000 0.509 30 N N 1.390 119.982 118.700 -0.180 0.000 2.479 30 N HA 0.420 5.159 4.740 -0.000 0.000 0.257 30 N C -0.209 175.013 175.510 -0.480 0.000 1.232 30 N CA 0.736 53.569 53.050 -0.362 0.000 0.920 30 N CB 0.795 38.927 38.487 -0.593 0.000 1.105 30 N HN 0.222 nan 8.380 nan 0.000 0.444 31 T N 2.618 116.933 114.554 -0.399 0.000 2.753 31 T HA 0.220 4.570 4.350 -0.000 0.000 0.297 31 T C -0.342 174.136 174.700 -0.371 0.000 0.981 31 T CA -0.258 61.664 62.100 -0.298 0.000 0.956 31 T CB -0.223 68.598 68.868 -0.078 0.000 0.936 31 T HN 0.208 nan 8.240 nan 0.000 0.463 32 Y N 3.796 124.044 120.300 -0.085 0.000 2.724 32 Y HA 0.446 4.996 4.550 -0.001 0.000 0.332 32 Y C 0.084 175.893 175.900 -0.152 0.000 1.276 32 Y CA -0.969 57.091 58.100 -0.067 0.000 1.597 32 Y CB -0.126 38.304 38.460 -0.050 0.000 1.584 32 Y HN 0.470 nan 8.280 nan 0.000 0.478 33 L N 2.633 123.795 121.223 -0.100 0.000 2.317 33 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 33 L C -0.655 176.156 176.870 -0.098 0.000 1.024 33 L CA -0.191 54.484 54.840 -0.274 0.000 0.810 33 L CB 1.213 42.852 42.059 -0.699 0.000 1.240 33 L HN 0.420 nan 8.230 nan 0.000 0.427 34 E N 3.060 123.206 120.200 -0.090 0.000 2.416 34 E HA 0.421 4.771 4.350 -0.000 0.000 0.273 34 E C -1.970 174.519 176.600 -0.184 0.000 0.935 34 E CA -0.682 55.719 56.400 0.001 0.000 0.784 34 E CB 1.859 31.660 29.700 0.168 0.000 1.301 34 E HN 0.437 nan 8.360 nan 0.000 0.454 35 W N 0.630 121.904 121.300 -0.044 0.000 2.839 35 W HA 0.450 5.110 4.660 -0.000 0.000 0.334 35 W C -1.174 175.230 176.519 -0.191 0.000 1.064 35 W CA -0.427 56.955 57.345 0.062 0.000 1.236 35 W CB 1.196 30.721 29.460 0.108 0.000 1.405 35 W HN 0.418 nan 8.180 nan 0.000 0.478 36 Y N 2.750 123.293 120.300 0.404 0.000 2.485 36 Y HA 0.652 5.201 4.550 -0.000 0.000 0.345 36 Y C -0.560 175.428 175.900 0.148 0.000 0.998 36 Y CA -1.354 56.885 58.100 0.231 0.000 1.059 36 Y CB 1.779 40.373 38.460 0.224 0.000 1.234 36 Y HN 0.168 nan 8.280 nan 0.000 0.461 37 L N 3.083 124.354 121.223 0.079 0.000 2.333 37 L HA 0.517 4.857 4.340 -0.000 0.000 0.280 37 L C -0.974 175.864 176.870 -0.053 0.000 1.004 37 L CA -0.613 54.090 54.840 -0.229 0.000 0.820 37 L CB 1.682 43.507 42.059 -0.391 0.000 1.247 37 L HN 0.734 nan 8.230 nan 0.000 0.416 38 Q N 4.578 124.355 119.800 -0.040 0.000 2.341 38 Q HA 0.416 4.756 4.340 -0.000 0.000 0.268 38 Q C -1.100 174.891 176.000 -0.015 0.000 1.013 38 Q CA -0.845 54.977 55.803 0.033 0.000 0.798 38 Q CB 1.262 30.097 28.738 0.161 0.000 1.253 38 Q HN 0.522 nan 8.270 nan 0.000 0.457 39 K N 3.772 124.167 120.400 -0.009 0.000 2.098 39 K HA 0.411 4.731 4.320 -0.000 0.000 0.257 39 K C -2.458 174.153 176.600 0.019 0.000 0.999 39 K CA -1.950 54.339 56.287 0.004 0.000 0.924 39 K CB 0.423 32.929 32.500 0.010 0.000 1.028 39 K HN 0.505 nan 8.250 nan 0.000 0.466 40 P HA -0.021 nan 4.420 nan 0.000 0.265 40 P C 0.272 177.585 177.300 0.021 0.000 1.193 40 P CA 0.495 63.613 63.100 0.029 0.000 0.765 40 P CB 0.162 31.883 31.700 0.035 0.000 0.823 41 G N 1.747 110.558 108.800 0.018 0.000 2.338 41 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.296 41 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.296 41 G C -0.271 174.632 174.900 0.004 0.000 1.040 41 G CA -0.019 45.087 45.100 0.009 0.000 1.004 41 G HN 0.626 nan 8.290 nan 0.000 0.509 42 Q N -1.125 118.676 119.800 0.001 0.000 2.511 42 Q HA 0.562 4.902 4.340 -0.000 0.000 0.289 42 Q C -0.339 175.653 176.000 -0.014 0.000 1.021 42 Q CA -0.822 54.980 55.803 -0.003 0.000 0.785 42 Q CB 1.609 30.349 28.738 0.004 0.000 1.472 42 Q HN 0.233 nan 8.270 nan 0.000 0.411 43 S N 2.030 117.719 115.700 -0.019 0.000 2.576 43 S HA 0.327 4.797 4.470 -0.000 0.000 0.276 43 S C -2.237 172.352 174.600 -0.017 0.000 1.339 43 S CA -0.828 57.349 58.200 -0.037 0.000 1.039 43 S CB 0.226 63.402 63.200 -0.040 0.000 0.902 43 S HN 0.294 nan 8.310 nan 0.000 0.516 44 P HA 0.187 nan 4.420 nan 0.000 0.271 44 P C -0.506 176.844 177.300 0.082 0.000 1.238 44 P CA -0.169 62.953 63.100 0.037 0.000 0.794 44 P CB 0.402 32.082 31.700 -0.034 0.000 0.959 45 T N 0.667 115.317 114.554 0.160 0.000 3.071 45 T HA 0.391 4.741 4.350 -0.000 0.000 0.311 45 T C -1.162 173.572 174.700 0.056 0.000 1.042 45 T CA -0.767 61.390 62.100 0.095 0.000 1.028 45 T CB 0.194 69.084 68.868 0.038 0.000 1.068 45 T HN 0.193 nan 8.240 nan 0.000 0.451 46 L N 6.228 127.384 121.223 -0.111 0.000 2.410 46 L HA 0.463 4.803 4.340 -0.000 0.000 0.273 46 L C 0.085 176.790 176.870 -0.275 0.000 1.152 46 L CA 0.258 54.802 54.840 -0.494 0.000 0.855 46 L CB 0.057 41.670 42.059 -0.743 0.000 1.129 46 L HN 0.874 nan 8.230 nan 0.000 0.463 47 L N 4.797 125.870 121.223 -0.250 0.000 2.541 47 L HA 0.367 4.707 4.340 -0.000 0.000 0.187 47 L C 0.179 177.085 176.870 0.060 0.000 1.098 47 L CA 0.046 54.831 54.840 -0.092 0.000 0.846 47 L CB 0.127 42.076 42.059 -0.184 0.000 1.151 47 L HN 0.437 nan 8.230 nan 0.000 0.492 48 I N -0.459 120.164 120.570 0.089 0.000 2.608 48 I HA 0.301 4.471 4.170 -0.000 0.000 0.295 48 I C -1.218 175.023 176.117 0.207 0.000 1.049 48 I CA -0.888 60.518 61.300 0.177 0.000 1.063 48 I CB 2.295 40.435 38.000 0.232 0.000 1.248 48 I HN 0.000 nan 8.210 nan 0.000 0.424 49 Y N 1.857 122.205 120.300 0.080 0.000 2.634 49 Y HA 0.539 5.089 4.550 -0.000 0.000 0.340 49 Y C 0.005 175.961 175.900 0.094 0.000 1.058 49 Y CA -2.226 55.915 58.100 0.069 0.000 1.081 49 Y CB 0.700 39.194 38.460 0.056 0.000 1.295 49 Y HN 0.478 nan 8.280 nan 0.000 0.487 50 K N 1.421 121.918 120.400 0.162 0.000 3.213 50 K HA -0.227 4.093 4.320 -0.000 0.000 0.266 50 K C 0.139 176.713 176.600 -0.042 0.000 0.911 50 K CA 1.041 57.340 56.287 0.021 0.000 0.684 50 K CB -1.395 31.110 32.500 0.009 0.000 1.402 50 K HN 0.846 nan 8.250 nan 0.000 0.465 51 V N -3.850 116.065 119.914 0.003 0.000 0.434 51 V HA -0.438 3.681 4.120 -0.000 0.000 0.092 51 V C 1.013 177.180 176.094 0.122 0.000 2.581 51 V CA 2.448 64.794 62.300 0.077 0.000 3.733 51 V CB -1.429 30.466 31.823 0.120 0.000 1.002 51 V HN 0.836 nan 8.190 nan 0.000 1.053 52 S N -1.392 114.318 115.700 0.017 0.000 2.911 52 S HA 0.308 4.778 4.470 -0.000 0.000 0.261 52 S C -0.164 174.394 174.600 -0.070 0.000 1.021 52 S CA 0.312 58.520 58.200 0.013 0.000 1.222 52 S CB -0.025 63.191 63.200 0.026 0.000 1.171 52 S HN 0.740 nan 8.310 nan 0.000 0.669 53 N N 2.240 120.803 118.700 -0.227 0.000 2.422 53 N HA 0.346 5.085 4.740 -0.000 0.000 0.264 53 N C -0.452 174.930 175.510 -0.214 0.000 1.063 53 N CA -0.442 52.397 53.050 -0.353 0.000 0.959 53 N CB 0.677 38.645 38.487 -0.865 0.000 1.087 53 N HN 0.211 nan 8.380 nan 0.000 0.483 54 R N 1.626 122.113 120.500 -0.021 0.000 2.438 54 R HA 0.172 4.512 4.340 -0.000 0.000 0.287 54 R C -0.457 175.994 176.300 0.250 0.000 1.077 54 R CA -0.382 55.783 56.100 0.109 0.000 1.034 54 R CB 0.528 30.884 30.300 0.092 0.000 0.993 54 R HN 0.449 nan 8.270 nan 0.000 0.459 55 F N 1.932 121.978 119.950 0.161 0.000 2.389 55 F HA 0.074 4.601 4.527 -0.000 0.000 0.337 55 F C 0.489 176.343 175.800 0.090 0.000 1.112 55 F CA -0.461 57.650 58.000 0.184 0.000 1.192 55 F CB 0.883 39.943 39.000 0.100 0.000 1.185 55 F HN 0.555 nan 8.300 nan 0.000 0.552 56 S N 3.565 118.845 115.700 -0.700 0.000 2.558 56 S HA 0.373 4.842 4.470 -0.000 0.000 0.291 56 S C 1.023 175.393 174.600 -0.383 0.000 1.306 56 S CA 0.073 57.977 58.200 -0.494 0.000 1.056 56 S CB 0.379 63.258 63.200 -0.535 0.000 0.836 56 S HN 1.975 nan 8.310 nan 0.000 0.504 57 G N 1.381 110.087 108.800 -0.157 0.000 2.241 57 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 57 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 57 G C 0.100 175.007 174.900 0.012 0.000 0.998 57 G CA -0.078 44.987 45.100 -0.059 0.000 0.621 57 G HN 1.313 nan 8.290 nan 0.000 0.519 58 V N 4.121 124.052 119.914 0.028 0.000 2.470 58 V HA 0.380 4.500 4.120 -0.000 0.000 0.276 58 V C -1.032 175.142 176.094 0.134 0.000 1.040 58 V CA -1.069 61.276 62.300 0.074 0.000 1.008 58 V CB 0.982 32.838 31.823 0.055 0.000 0.990 58 V HN 0.238 nan 8.190 nan 0.000 0.477 59 P HA -0.030 nan 4.420 nan 0.000 0.269 59 P C 0.280 177.709 177.300 0.215 0.000 1.205 59 P CA 0.065 63.287 63.100 0.204 0.000 0.780 59 P CB 0.452 32.301 31.700 0.249 0.000 0.858 60 D N 0.706 121.175 120.400 0.114 0.000 2.363 60 D HA -0.123 4.517 4.640 -0.000 0.000 0.220 60 D C 1.363 177.688 176.300 0.042 0.000 0.994 60 D CA 0.573 54.622 54.000 0.081 0.000 0.890 60 D CB -0.422 40.402 40.800 0.040 0.000 0.906 60 D HN 0.398 nan 8.370 nan 0.000 0.530 61 R N -0.260 120.236 120.500 -0.007 0.000 2.148 61 R HA 0.013 4.352 4.340 -0.000 0.000 0.227 61 R C 0.093 176.250 176.300 -0.240 0.000 1.103 61 R CA 0.370 56.376 56.100 -0.156 0.000 0.983 61 R CB -0.847 29.308 30.300 -0.243 0.000 0.874 61 R HN 0.079 nan 8.270 nan 0.000 0.451 62 F N 1.945 121.884 119.950 -0.019 0.000 2.429 62 F HA 0.236 4.763 4.527 -0.000 0.000 0.348 62 F C 0.721 176.490 175.800 -0.050 0.000 1.109 62 F CA 0.045 58.020 58.000 -0.042 0.000 1.232 62 F CB 1.276 40.273 39.000 -0.005 0.000 1.157 62 F HN 0.097 nan 8.300 nan 0.000 0.564 63 S N 1.398 117.150 115.700 0.086 0.000 2.535 63 S HA 0.810 5.280 4.470 -0.000 0.000 0.272 63 S C -0.854 173.734 174.600 -0.020 0.000 1.149 63 S CA -0.637 57.583 58.200 0.033 0.000 0.888 63 S CB 1.426 64.628 63.200 0.004 0.000 1.110 63 S HN 1.008 nan 8.310 nan 0.000 0.463 64 G N 0.833 109.643 108.800 0.017 0.000 2.498 64 G HA2 0.822 4.782 3.960 -0.000 0.000 0.312 64 G HA3 0.822 4.782 3.960 -0.000 0.000 0.312 64 G C -0.632 174.338 174.900 0.117 0.000 1.230 64 G CA -0.415 44.719 45.100 0.057 0.000 0.968 64 G HN 1.836 nan 8.290 nan 0.000 0.481 65 S N -1.129 114.686 115.700 0.192 0.000 2.611 65 S HA 0.942 5.412 4.470 -0.000 0.000 0.268 65 S C -0.195 174.564 174.600 0.266 0.000 1.156 65 S CA 0.080 58.387 58.200 0.178 0.000 0.817 65 S CB 1.618 64.871 63.200 0.090 0.000 1.122 65 S HN 2.589 nan 8.310 nan 0.000 0.466 66 G N 0.124 109.031 108.800 0.178 0.000 2.359 66 G HA2 0.524 4.483 3.960 -0.000 0.000 0.303 66 G HA3 0.524 4.483 3.960 -0.000 0.000 0.303 66 G C -0.861 174.027 174.900 -0.021 0.000 1.293 66 G CA 0.036 45.154 45.100 0.030 0.000 0.964 66 G HN 2.234 nan 8.290 nan 0.000 0.531 67 S N -1.898 113.607 115.700 -0.324 0.000 2.615 67 S HA 0.907 5.377 4.470 -0.000 0.000 0.268 67 S C 0.907 175.295 174.600 -0.353 0.000 1.146 67 S CA 0.640 58.738 58.200 -0.170 0.000 0.818 67 S CB 1.085 64.261 63.200 -0.040 0.000 1.111 67 S HN 2.946 nan 8.310 nan 0.000 0.465 68 G N 1.413 110.150 108.800 -0.106 0.000 2.675 68 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.312 68 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.312 68 G C 0.663 175.527 174.900 -0.060 0.000 1.186 68 G CA 1.532 46.589 45.100 -0.071 0.000 0.965 68 G HN 2.304 nan 8.290 nan 0.000 0.548 69 T N -2.237 112.198 114.554 -0.199 0.000 3.288 69 T HA 0.546 4.896 4.350 -0.000 0.000 0.293 69 T C -0.285 174.281 174.700 -0.224 0.000 1.008 69 T CA 1.019 63.085 62.100 -0.057 0.000 0.929 69 T CB 0.648 69.523 68.868 0.011 0.000 1.152 69 T HN 0.720 nan 8.240 nan 0.000 0.517 70 D N 0.241 120.130 120.400 -0.852 0.000 2.478 70 D HA 0.545 5.184 4.640 -0.000 0.000 0.240 70 D C -1.418 174.408 176.300 -0.791 0.000 1.364 70 D CA -0.406 53.272 54.000 -0.537 0.000 0.987 70 D CB 0.943 41.566 40.800 -0.296 0.000 1.328 70 D HN 0.199 nan 8.370 nan 0.000 0.584 71 F N 0.872 120.898 119.950 0.126 0.000 2.603 71 F HA 0.689 5.215 4.527 -0.001 0.000 0.317 71 F C 0.164 176.140 175.800 0.294 0.000 1.066 71 F CA -0.707 57.415 58.000 0.204 0.000 0.941 71 F CB 2.651 41.787 39.000 0.227 0.000 1.291 71 F HN -0.030 nan 8.300 nan 0.000 0.472 72 T N 2.485 117.322 114.554 0.470 0.000 2.916 72 T HA 0.552 4.902 4.350 -0.000 0.000 0.298 72 T C -1.747 172.993 174.700 0.068 0.000 1.031 72 T CA -0.479 61.778 62.100 0.262 0.000 0.993 72 T CB 1.936 70.866 68.868 0.103 0.000 1.045 72 T HN 0.479 nan 8.240 nan 0.000 0.454 73 L N 2.770 123.765 121.223 -0.380 0.000 2.322 73 L HA 0.737 5.077 4.340 -0.000 0.000 0.281 73 L C -0.514 176.113 176.870 -0.404 0.000 1.014 73 L CA -0.297 54.103 54.840 -0.733 0.000 0.815 73 L CB 1.109 42.145 42.059 -1.706 0.000 1.247 73 L HN 0.533 nan 8.230 nan 0.000 0.421 74 K N 5.420 125.662 120.400 -0.264 0.000 2.397 74 K HA 0.614 4.933 4.320 -0.000 0.000 0.253 74 K C -1.508 174.964 176.600 -0.214 0.000 0.932 74 K CA -0.555 55.613 56.287 -0.199 0.000 0.795 74 K CB 1.302 33.726 32.500 -0.127 0.000 1.159 74 K HN 0.676 nan 8.250 nan 0.000 0.424 75 I N 3.475 123.886 120.570 -0.266 0.000 2.362 75 I HA 0.093 4.262 4.170 -0.000 0.000 0.289 75 I C 1.110 177.069 176.117 -0.263 0.000 0.994 75 I CA -0.380 60.694 61.300 -0.378 0.000 1.158 75 I CB 1.944 39.675 38.000 -0.447 0.000 1.315 75 I HN 0.733 nan 8.210 nan 0.000 0.451 76 S N 5.275 120.829 115.700 -0.243 0.000 2.478 76 S HA 0.168 4.638 4.470 -0.000 0.000 0.222 76 S C 0.958 175.473 174.600 -0.141 0.000 1.008 76 S CA 0.178 58.284 58.200 -0.156 0.000 0.928 76 S CB 0.242 63.370 63.200 -0.121 0.000 0.781 76 S HN 0.662 nan 8.310 nan 0.000 0.518 77 R N 1.195 121.589 120.500 -0.175 0.000 2.695 77 R HA 0.389 4.728 4.340 -0.000 0.000 0.288 77 R C -1.697 174.516 176.300 -0.145 0.000 1.344 77 R CA -0.243 55.778 56.100 -0.132 0.000 1.005 77 R CB 1.890 32.130 30.300 -0.100 0.000 1.233 77 R HN 0.165 nan 8.270 nan 0.000 0.442 78 V N 4.055 123.896 119.914 -0.121 0.000 2.655 78 V HA 0.063 4.182 4.120 -0.000 0.000 0.300 78 V C 0.535 176.597 176.094 -0.053 0.000 1.044 78 V CA 0.594 62.836 62.300 -0.098 0.000 1.095 78 V CB 1.036 32.821 31.823 -0.063 0.000 0.952 78 V HN 0.641 nan 8.190 nan 0.000 0.485 79 E N 2.532 122.718 120.200 -0.024 0.000 2.336 79 E HA 0.564 4.914 4.350 -0.000 0.000 0.267 79 E C 0.882 177.504 176.600 0.037 0.000 0.906 79 E CA -0.386 56.017 56.400 0.005 0.000 0.781 79 E CB 2.023 31.729 29.700 0.010 0.000 1.261 79 E HN 0.552 nan 8.360 nan 0.000 0.436 80 A N 1.705 124.543 122.820 0.031 0.000 1.915 80 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 80 A C 1.840 179.460 177.584 0.060 0.000 1.198 80 A CA 2.433 54.492 52.037 0.037 0.000 0.647 80 A CB -0.874 18.141 19.000 0.024 0.000 0.825 80 A HN 0.784 nan 8.150 nan 0.000 0.456 81 E N -0.763 119.479 120.200 0.070 0.000 2.472 81 E HA -0.154 4.195 4.350 -0.000 0.000 0.200 81 E C 0.088 176.773 176.600 0.141 0.000 1.046 81 E CA 1.051 57.505 56.400 0.090 0.000 0.871 81 E CB -0.295 29.457 29.700 0.087 0.000 0.806 81 E HN 0.545 nan 8.360 nan 0.000 0.533 82 D N 0.967 121.472 120.400 0.175 0.000 2.340 82 D HA 0.113 4.753 4.640 -0.000 0.000 0.220 82 D C 0.333 176.808 176.300 0.290 0.000 1.039 82 D CA 0.190 54.366 54.000 0.294 0.000 0.866 82 D CB 0.156 41.123 40.800 0.278 0.000 0.913 82 D HN 0.223 nan 8.370 nan 0.000 0.523 83 L N 0.464 121.794 121.223 0.179 0.000 2.331 83 L HA 0.527 4.866 4.340 -0.000 0.000 0.278 83 L C 1.174 178.117 176.870 0.122 0.000 1.106 83 L CA 0.002 54.942 54.840 0.167 0.000 0.824 83 L CB 1.262 43.385 42.059 0.107 0.000 1.142 83 L HN 0.014 nan 8.230 nan 0.000 0.443 84 G N 2.002 110.879 108.800 0.128 0.000 2.367 84 G HA2 0.306 4.266 3.960 -0.000 0.000 0.272 84 G HA3 0.306 4.266 3.960 -0.000 0.000 0.272 84 G C -1.814 173.093 174.900 0.012 0.000 1.271 84 G CA -0.725 44.390 45.100 0.026 0.000 0.893 84 G HN 0.284 nan 8.290 nan 0.000 0.485 85 V N 0.535 120.380 119.914 -0.115 0.000 2.459 85 V HA 0.596 4.716 4.120 -0.000 0.000 0.295 85 V C -1.139 174.747 176.094 -0.347 0.000 1.029 85 V CA -0.635 61.569 62.300 -0.158 0.000 0.874 85 V CB 1.197 32.893 31.823 -0.211 0.000 0.985 85 V HN 0.556 nan 8.190 nan 0.000 0.438 86 Y N 3.921 124.131 120.300 -0.150 0.000 2.335 86 Y HA 0.609 5.159 4.550 -0.001 0.000 0.339 86 Y C -0.373 175.498 175.900 -0.049 0.000 0.987 86 Y CA -0.531 57.589 58.100 0.033 0.000 1.140 86 Y CB 1.112 39.684 38.460 0.187 0.000 1.173 86 Y HN 0.534 nan 8.280 nan 0.000 0.486 87 Y N 2.008 122.594 120.300 0.476 0.000 2.409 87 Y HA 0.531 5.080 4.550 -0.000 0.000 0.339 87 Y C 0.392 176.505 175.900 0.356 0.000 1.033 87 Y CA -1.442 56.906 58.100 0.413 0.000 1.094 87 Y CB 1.117 39.818 38.460 0.402 0.000 1.210 87 Y HN 0.706 nan 8.280 nan 0.000 0.456 88 c N 1.673 120.364 118.600 0.151 0.000 2.358 88 c HA 0.866 5.436 4.570 -0.000 0.000 0.354 88 c C -0.737 173.321 174.090 -0.054 0.000 1.183 88 c CA -1.179 54.903 56.329 -0.411 0.000 2.150 88 c CB 0.586 42.394 42.510 -1.171 0.000 2.361 88 c HN 0.813 nan 8.230 nan 0.000 0.535 89 F N 1.354 121.074 119.950 -0.383 0.000 2.619 89 F HA 0.527 5.054 4.527 -0.000 0.000 0.308 89 F C -0.956 174.615 175.800 -0.383 0.000 1.097 89 F CA -0.341 57.384 58.000 -0.458 0.000 0.953 89 F CB 1.683 40.387 39.000 -0.493 0.000 1.287 89 F HN 0.855 nan 8.300 nan 0.000 0.446 90 Q N 3.543 122.532 119.800 -1.352 0.000 2.327 90 Q HA 0.436 4.775 4.340 -0.000 0.000 0.270 90 Q C -0.836 174.448 176.000 -1.193 0.000 1.022 90 Q CA -0.324 54.932 55.803 -0.912 0.000 0.773 90 Q CB 1.695 30.108 28.738 -0.543 0.000 1.251 90 Q HN 1.042 nan 8.270 nan 0.000 0.457 91 G N 2.198 110.660 108.800 -0.563 0.000 3.575 91 G HA2 0.101 4.060 3.960 -0.000 0.000 0.273 91 G HA3 0.101 4.060 3.960 -0.000 0.000 0.273 91 G C 0.564 175.377 174.900 -0.144 0.000 1.053 91 G CA -0.036 44.902 45.100 -0.269 0.000 0.803 91 G HN 0.579 nan 8.290 nan 0.000 0.528 92 S N -0.002 115.600 115.700 -0.164 0.000 2.470 92 S HA 0.175 4.645 4.470 -0.000 0.000 0.222 92 S C 0.338 174.660 174.600 -0.463 0.000 1.024 92 S CA 0.145 58.215 58.200 -0.217 0.000 0.931 92 S CB 0.152 63.162 63.200 -0.317 0.000 0.791 92 S HN 0.442 nan 8.310 nan 0.000 0.513 93 H N 0.409 119.441 119.070 -0.062 0.000 2.667 93 H HA 0.359 4.915 4.556 -0.000 0.000 0.353 93 H C -0.689 174.594 175.328 -0.074 0.000 1.072 93 H CA -0.803 55.213 56.048 -0.054 0.000 1.214 93 H CB 1.015 30.746 29.762 -0.053 0.000 1.600 93 H HN 0.066 nan 8.280 nan 0.000 0.527 94 I N 4.514 125.124 120.570 0.067 0.000 2.519 94 I HA 0.097 4.266 4.170 -0.000 0.000 0.287 94 I C -1.522 174.609 176.117 0.023 0.000 1.047 94 I CA -1.926 59.386 61.300 0.020 0.000 1.381 94 I CB 0.487 38.495 38.000 0.014 0.000 1.417 94 I HN 0.350 nan 8.210 nan 0.000 0.540 95 P HA 0.198 nan 4.420 nan 0.000 0.271 95 P C -0.505 176.775 177.300 -0.034 0.000 1.216 95 P CA -0.382 62.716 63.100 -0.003 0.000 0.776 95 P CB 0.608 32.310 31.700 0.004 0.000 0.881 96 L N 2.318 123.516 121.223 -0.041 0.000 2.485 96 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 96 L C 1.124 177.919 176.870 -0.126 0.000 1.207 96 L CA 0.415 55.170 54.840 -0.142 0.000 0.855 96 L CB -0.231 41.838 42.059 0.016 0.000 1.114 96 L HN 0.565 nan 8.230 nan 0.000 0.485 97 T N -1.239 113.093 114.554 -0.370 0.000 2.894 97 T HA 0.661 5.011 4.350 -0.000 0.000 0.309 97 T C -0.783 173.713 174.700 -0.339 0.000 1.208 97 T CA -0.767 61.225 62.100 -0.179 0.000 1.016 97 T CB 1.513 70.320 68.868 -0.102 0.000 1.192 97 T HN 0.156 nan 8.240 nan 0.000 0.491 98 F N 0.278 120.232 119.950 0.005 0.000 2.556 98 F HA 0.742 5.269 4.527 -0.001 0.000 0.327 98 F C 1.225 177.060 175.800 0.059 0.000 1.059 98 F CA -0.471 57.572 58.000 0.072 0.000 0.953 98 F CB 1.750 40.768 39.000 0.030 0.000 1.227 98 F HN 1.030 nan 8.300 nan 0.000 0.478 99 G N 0.046 109.031 108.800 0.308 0.000 2.616 99 G HA2 0.417 4.377 3.960 -0.000 0.000 0.268 99 G HA3 0.417 4.377 3.960 -0.000 0.000 0.268 99 G C 0.650 175.763 174.900 0.356 0.000 1.213 99 G CA -0.096 45.158 45.100 0.258 0.000 0.926 99 G HN 0.876 nan 8.290 nan 0.000 0.523 100 A N -0.983 121.992 122.820 0.259 0.000 1.969 100 A HA 0.500 4.820 4.320 -0.000 0.000 0.218 100 A C 1.489 179.261 177.584 0.313 0.000 1.169 100 A CA 1.801 53.984 52.037 0.243 0.000 0.635 100 A CB -0.772 18.317 19.000 0.147 0.000 0.810 100 A HN 2.523 nan 8.150 nan 0.000 0.445 101 G N -3.406 105.533 108.800 0.233 0.000 2.484 101 G HA2 0.301 4.261 3.960 -0.000 0.000 0.685 101 G HA3 0.301 4.261 3.960 -0.000 0.000 0.685 101 G C -0.661 174.244 174.900 0.009 0.000 1.294 101 G CA -0.332 44.725 45.100 -0.071 0.000 0.879 101 G HN 0.609 nan 8.290 nan 0.000 0.646 102 T N 1.174 115.725 114.554 -0.005 0.000 2.965 102 T HA 0.484 4.834 4.350 -0.000 0.000 0.306 102 T C 0.003 174.763 174.700 0.100 0.000 0.991 102 T CA -0.584 61.567 62.100 0.084 0.000 1.001 102 T CB 1.401 70.359 68.868 0.151 0.000 0.984 102 T HN 0.715 nan 8.240 nan 0.000 0.446 103 K N 3.629 124.074 120.400 0.075 0.000 2.258 103 K HA 0.508 4.828 4.320 -0.000 0.000 0.284 103 K C -0.850 175.825 176.600 0.126 0.000 1.051 103 K CA -0.690 55.654 56.287 0.094 0.000 0.923 103 K CB 0.562 33.101 32.500 0.065 0.000 1.046 103 K HN 0.339 nan 8.250 nan 0.000 0.474 104 L N 5.268 126.595 121.223 0.174 0.000 2.265 104 L HA 0.265 4.605 4.340 -0.000 0.000 0.289 104 L C -0.758 176.199 176.870 0.145 0.000 1.033 104 L CA 0.156 55.089 54.840 0.155 0.000 0.814 104 L CB 1.063 43.250 42.059 0.213 0.000 1.203 104 L HN 0.722 nan 8.230 nan 0.000 0.423 105 E N 3.501 123.783 120.200 0.137 0.000 2.277 105 E HA 0.587 4.936 4.350 -0.000 0.000 0.266 105 E C -1.177 175.502 176.600 0.131 0.000 0.901 105 E CA -1.158 55.335 56.400 0.155 0.000 0.782 105 E CB 1.759 31.599 29.700 0.234 0.000 1.228 105 E HN 0.203 nan 8.360 nan 0.000 0.424 106 V N 1.759 121.733 119.914 0.101 0.000 2.521 106 V HA 0.091 4.211 4.120 -0.000 0.000 0.286 106 V C 0.510 176.651 176.094 0.078 0.000 1.034 106 V CA -0.400 61.933 62.300 0.054 0.000 1.045 106 V CB 0.297 32.119 31.823 -0.001 0.000 0.974 106 V HN 0.678 nan 8.190 nan 0.000 0.480 107 K N 5.232 125.661 120.400 0.048 0.000 2.295 107 K HA 0.536 4.855 4.320 -0.000 0.000 0.270 107 K C 0.176 176.658 176.600 -0.197 0.000 1.011 107 K CA -0.399 55.893 56.287 0.008 0.000 0.953 107 K CB 0.599 33.124 32.500 0.041 0.000 0.956 107 K HN 0.960 nan 8.250 nan 0.000 0.477 108 R N -0.167 120.037 120.500 -0.494 0.000 2.756 108 R HA 0.274 4.613 4.340 -0.000 0.000 0.273 108 R C -1.428 174.566 176.300 -0.510 0.000 1.030 108 R CA -0.992 54.830 56.100 -0.463 0.000 0.887 108 R CB 0.370 30.395 30.300 -0.459 0.000 1.274 108 R HN 0.560 nan 8.270 nan 0.000 0.461 109 S N 0.239 115.778 115.700 -0.267 0.000 2.548 109 S HA 0.172 4.641 4.470 -0.000 0.000 0.277 109 S C -0.469 174.130 174.600 -0.001 0.000 1.315 109 S CA -0.753 57.386 58.200 -0.103 0.000 1.050 109 S CB 0.649 63.830 63.200 -0.033 0.000 0.918 109 S HN 0.497 nan 8.310 nan 0.000 0.497 110 D N 2.011 122.515 120.400 0.173 0.000 2.982 110 D HA 0.287 4.926 4.640 -0.000 0.000 0.222 110 D C 0.073 176.531 176.300 0.264 0.000 1.124 110 D CA 1.153 55.343 54.000 0.317 0.000 0.810 110 D CB -0.080 40.851 40.800 0.218 0.000 1.152 110 D HN 0.851 nan 8.370 nan 0.000 0.538 111 A N 1.865 124.904 122.820 0.365 0.000 2.355 111 A HA 0.736 5.056 4.320 -0.000 0.000 0.317 111 A C -0.213 177.560 177.584 0.316 0.000 1.094 111 A CA -0.645 51.557 52.037 0.275 0.000 0.764 111 A CB 1.553 20.693 19.000 0.233 0.000 1.230 111 A HN 0.557 nan 8.150 nan 0.000 0.448 112 A N 3.680 126.630 122.820 0.217 0.000 2.354 112 A HA 0.732 5.051 4.320 -0.000 0.000 0.269 112 A C -2.341 175.309 177.584 0.111 0.000 1.109 112 A CA -1.487 50.647 52.037 0.160 0.000 0.800 112 A CB -0.226 18.849 19.000 0.125 0.000 1.045 112 A HN 0.615 nan 8.150 nan 0.000 0.489 113 P HA 0.172 nan 4.420 nan 0.000 0.271 113 P C -0.399 176.943 177.300 0.069 0.000 1.216 113 P CA 0.117 63.276 63.100 0.100 0.000 0.776 113 P CB 0.531 32.192 31.700 -0.065 0.000 0.881 114 T N 2.287 116.899 114.554 0.098 0.000 2.749 114 T HA 0.271 4.621 4.350 -0.000 0.000 0.295 114 T C 0.218 174.963 174.700 0.075 0.000 0.936 114 T CA -0.215 61.927 62.100 0.069 0.000 1.060 114 T CB 0.217 69.127 68.868 0.069 0.000 0.904 114 T HN 0.093 nan 8.240 nan 0.000 0.500 115 V N 3.996 123.931 119.914 0.033 0.000 2.435 115 V HA 0.553 4.672 4.120 -0.000 0.000 0.290 115 V C -0.002 176.091 176.094 -0.002 0.000 1.030 115 V CA -0.728 61.581 62.300 0.015 0.000 0.881 115 V CB 1.685 33.479 31.823 -0.048 0.000 0.983 115 V HN 0.983 nan 8.190 nan 0.000 0.445 116 S N 5.234 120.943 115.700 0.016 0.000 2.526 116 S HA 0.749 5.219 4.470 -0.000 0.000 0.293 116 S C -0.623 173.831 174.600 -0.243 0.000 1.092 116 S CA -0.509 57.611 58.200 -0.133 0.000 0.980 116 S CB 2.258 65.418 63.200 -0.067 0.000 1.048 116 S HN 0.660 nan 8.310 nan 0.000 0.483 117 I N 2.089 122.426 120.570 -0.387 0.000 2.530 117 I HA 0.664 4.833 4.170 -0.000 0.000 0.297 117 I C -1.899 173.902 176.117 -0.527 0.000 1.011 117 I CA -1.050 60.097 61.300 -0.255 0.000 1.107 117 I CB 0.992 39.010 38.000 0.030 0.000 1.285 117 I HN 0.586 nan 8.210 nan 0.000 0.436 118 F N 7.083 127.015 119.950 -0.029 0.000 2.539 118 F HA 0.524 5.051 4.527 -0.001 0.000 0.328 118 F C -2.268 173.387 175.800 -0.240 0.000 1.148 118 F CA -1.980 55.934 58.000 -0.143 0.000 0.940 118 F CB 1.299 40.232 39.000 -0.111 0.000 1.194 118 F HN 0.264 nan 8.300 nan 0.000 0.438 119 P HA 0.188 nan 4.420 nan 0.000 0.273 119 P C -2.590 174.572 177.300 -0.230 0.000 1.250 119 P CA -1.069 61.741 63.100 -0.483 0.000 0.793 119 P CB 0.003 31.243 31.700 -0.768 0.000 1.011 120 P HA 0.081 nan 4.420 nan 0.000 0.271 120 P C -0.357 176.835 177.300 -0.179 0.000 1.216 120 P CA -0.104 62.833 63.100 -0.271 0.000 0.776 120 P CB 0.156 31.583 31.700 -0.456 0.000 0.881 121 S N 0.664 116.285 115.700 -0.130 0.000 2.564 121 S HA 0.063 4.533 4.470 -0.000 0.000 0.278 121 S C 1.500 176.054 174.600 -0.075 0.000 1.333 121 S CA 0.150 58.298 58.200 -0.087 0.000 1.048 121 S CB 0.285 63.439 63.200 -0.076 0.000 0.900 121 S HN 0.510 nan 8.310 nan 0.000 0.505 122 S N 1.812 117.485 115.700 -0.045 0.000 2.402 122 S HA -0.242 4.228 4.470 -0.000 0.000 0.233 122 S C 1.368 175.951 174.600 -0.029 0.000 1.030 122 S CA 1.367 59.552 58.200 -0.025 0.000 1.003 122 S CB -0.849 62.346 63.200 -0.008 0.000 0.813 122 S HN 0.852 nan 8.310 nan 0.000 0.477 123 E N 1.101 121.280 120.200 -0.035 0.000 2.058 123 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 123 E C 2.375 178.952 176.600 -0.040 0.000 0.997 123 E CA 1.452 57.832 56.400 -0.033 0.000 0.801 123 E CB -0.297 29.382 29.700 -0.035 0.000 0.746 123 E HN 0.745 nan 8.360 nan 0.000 0.450 124 Q N 0.768 120.534 119.800 -0.057 0.000 2.084 124 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 124 Q C 2.340 178.305 176.000 -0.060 0.000 0.978 124 Q CA 0.877 56.640 55.803 -0.066 0.000 0.844 124 Q CB 0.001 28.681 28.738 -0.096 0.000 0.898 124 Q HN 0.289 nan 8.270 nan 0.000 0.426 125 L N 0.247 121.434 121.223 -0.060 0.000 2.012 125 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 125 L C 2.763 179.625 176.870 -0.014 0.000 1.073 125 L CA 1.815 56.633 54.840 -0.036 0.000 0.748 125 L CB -0.801 41.250 42.059 -0.013 0.000 0.891 125 L HN 0.439 nan 8.230 nan 0.000 0.431 126 T N -3.414 111.133 114.554 -0.013 0.000 3.025 126 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 126 T C 1.630 176.325 174.700 -0.008 0.000 1.126 126 T CA 1.136 63.233 62.100 -0.005 0.000 1.105 126 T CB -0.280 68.585 68.868 -0.004 0.000 0.884 126 T HN 0.395 nan 8.240 nan 0.000 0.522 127 S N -0.370 115.321 115.700 -0.015 0.000 2.572 127 S HA 0.475 4.944 4.470 -0.000 0.000 0.228 127 S C 1.604 176.196 174.600 -0.013 0.000 0.963 127 S CA 0.341 58.532 58.200 -0.014 0.000 0.939 127 S CB -0.611 62.577 63.200 -0.019 0.000 0.804 127 S HN 1.285 nan 8.310 nan 0.000 0.480 128 G N -0.326 108.469 108.800 -0.009 0.000 2.136 128 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.242 128 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.242 128 G C 0.309 175.203 174.900 -0.010 0.000 0.989 128 G CA -0.202 44.897 45.100 -0.002 0.000 0.682 128 G HN 1.212 nan 8.290 nan 0.000 0.522 129 G N -1.246 107.535 108.800 -0.031 0.000 2.498 129 G HA2 0.940 4.900 3.960 -0.000 0.000 0.312 129 G HA3 0.940 4.900 3.960 -0.000 0.000 0.312 129 G C -0.506 174.336 174.900 -0.097 0.000 1.230 129 G CA -0.110 44.959 45.100 -0.052 0.000 0.968 129 G HN 1.669 nan 8.290 nan 0.000 0.481 130 A N 0.512 123.250 122.820 -0.136 0.000 2.414 130 A HA 0.746 5.066 4.320 -0.000 0.000 0.286 130 A C -0.383 177.050 177.584 -0.253 0.000 1.073 130 A CA -0.497 51.377 52.037 -0.272 0.000 0.727 130 A CB 1.403 20.175 19.000 -0.379 0.000 1.215 130 A HN 0.802 nan 8.150 nan 0.000 0.430 131 S N 1.031 116.582 115.700 -0.249 0.000 2.478 131 S HA 0.593 5.062 4.470 -0.000 0.000 0.312 131 S C -0.290 174.180 174.600 -0.217 0.000 1.094 131 S CA -0.551 57.523 58.200 -0.210 0.000 1.081 131 S CB 1.563 64.673 63.200 -0.149 0.000 1.007 131 S HN 0.646 nan 8.310 nan 0.000 0.475 132 V N 3.721 123.504 119.914 -0.217 0.000 2.394 132 V HA 0.469 4.588 4.120 -0.000 0.000 0.282 132 V C -0.227 175.907 176.094 0.066 0.000 1.031 132 V CA -0.619 61.642 62.300 -0.065 0.000 0.881 132 V CB 1.331 33.134 31.823 -0.034 0.000 0.982 132 V HN 0.680 nan 8.190 nan 0.000 0.451 133 V N 3.914 123.914 119.914 0.143 0.000 2.513 133 V HA 0.448 4.568 4.120 -0.000 0.000 0.299 133 V C -0.241 175.899 176.094 0.077 0.000 1.035 133 V CA -0.485 61.848 62.300 0.054 0.000 0.889 133 V CB 1.838 33.556 31.823 -0.174 0.000 0.988 133 V HN 0.995 nan 8.190 nan 0.000 0.440 134 c N 6.182 124.776 118.600 -0.010 0.000 2.340 134 c HA 0.731 5.301 4.570 -0.000 0.000 0.323 134 c C -0.743 173.221 174.090 -0.210 0.000 1.260 134 c CA -0.700 55.558 56.329 -0.117 0.000 1.464 134 c CB -0.250 42.142 42.510 -0.197 0.000 2.156 134 c HN 0.682 nan 8.230 nan 0.000 0.476 135 F N 6.449 126.473 119.950 0.125 0.000 2.420 135 F HA 0.574 5.101 4.527 -0.000 0.000 0.342 135 F C 0.261 176.089 175.800 0.046 0.000 1.113 135 F CA -0.928 57.128 58.000 0.094 0.000 1.059 135 F CB 1.073 40.161 39.000 0.147 0.000 1.128 135 F HN 0.232 nan 8.300 nan 0.000 0.475 136 L N 4.048 125.417 121.223 0.244 0.000 2.301 136 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 136 L C -0.573 176.503 176.870 0.343 0.000 1.022 136 L CA -0.244 54.716 54.840 0.200 0.000 0.854 136 L CB 0.477 42.574 42.059 0.064 0.000 1.226 136 L HN 0.668 nan 8.230 nan 0.000 0.429 137 N N 2.509 121.364 118.700 0.258 0.000 2.456 137 N HA 0.255 4.995 4.740 -0.000 0.000 0.296 137 N C -0.240 175.370 175.510 0.166 0.000 1.102 137 N CA -0.773 52.379 53.050 0.170 0.000 0.924 137 N CB 0.896 39.432 38.487 0.082 0.000 1.186 137 N HN 0.491 nan 8.380 nan 0.000 0.492 138 N N 0.504 119.216 118.700 0.021 0.000 2.688 138 N HA -0.221 4.518 4.740 -0.000 0.000 0.258 138 N C -1.434 174.131 175.510 0.091 0.000 1.016 138 N CA 0.555 53.600 53.050 -0.008 0.000 0.747 138 N CB -1.347 37.152 38.487 0.020 0.000 0.895 138 N HN 0.357 nan 8.380 nan 0.000 0.543 139 F N -1.717 118.285 119.950 0.087 0.000 2.556 139 F HA 0.836 5.363 4.527 -0.000 0.000 0.327 139 F C -0.257 175.704 175.800 0.268 0.000 1.059 139 F CA -1.558 56.487 58.000 0.075 0.000 0.953 139 F CB 1.244 40.132 39.000 -0.186 0.000 1.227 139 F HN 0.034 nan 8.300 nan 0.000 0.478 140 Y N 2.219 122.806 120.300 0.478 0.000 2.519 140 Y HA 0.544 5.094 4.550 -0.000 0.000 0.336 140 Y C -2.950 173.289 175.900 0.565 0.000 1.089 140 Y CA -2.299 56.096 58.100 0.491 0.000 1.025 140 Y CB 2.612 41.234 38.460 0.270 0.000 1.318 140 Y HN 0.539 nan 8.280 nan 0.000 0.452 141 P HA 0.122 nan 4.420 nan 0.000 0.279 141 P C -0.377 176.993 177.300 0.116 0.000 1.282 141 P CA -0.178 62.541 63.100 -0.635 0.000 0.788 141 P CB 1.014 32.400 31.700 -0.523 0.000 1.139 142 K N -0.643 119.669 120.400 -0.146 0.000 2.283 142 K HA -0.027 4.292 4.320 -0.000 0.000 0.202 142 K C -0.185 176.495 176.600 0.134 0.000 1.048 142 K CA 0.879 57.113 56.287 -0.088 0.000 0.948 142 K CB -0.531 31.499 32.500 -0.783 0.000 0.742 142 K HN 0.274 nan 8.250 nan 0.000 0.458 143 D N 1.934 122.362 120.400 0.046 0.000 2.363 143 D HA 0.132 4.772 4.640 -0.000 0.000 0.263 143 D C -0.473 175.913 176.300 0.142 0.000 1.258 143 D CA 0.512 54.537 54.000 0.041 0.000 0.907 143 D CB 0.776 41.557 40.800 -0.031 0.000 1.107 143 D HN 0.251 nan 8.370 nan 0.000 0.495 144 I N 2.160 122.812 120.570 0.137 0.000 2.775 144 I HA 0.172 4.342 4.170 -0.000 0.000 0.295 144 I C -1.559 174.609 176.117 0.084 0.000 1.287 144 I CA -0.720 60.623 61.300 0.073 0.000 1.029 144 I CB 2.359 40.273 38.000 -0.143 0.000 1.282 144 I HN 0.035 nan 8.210 nan 0.000 0.426 145 N N 6.341 125.056 118.700 0.025 0.000 2.407 145 N HA 0.532 5.271 4.740 -0.000 0.000 0.277 145 N C -1.743 173.753 175.510 -0.023 0.000 0.995 145 N CA -0.298 52.771 53.050 0.032 0.000 0.903 145 N CB 1.846 40.346 38.487 0.022 0.000 1.218 145 N HN 0.311 nan 8.380 nan 0.000 0.487 146 V N 3.645 123.547 119.914 -0.019 0.000 2.547 146 V HA 0.553 4.673 4.120 -0.000 0.000 0.299 146 V C 0.097 176.155 176.094 -0.059 0.000 1.040 146 V CA -0.718 61.523 62.300 -0.098 0.000 0.913 146 V CB 1.414 33.151 31.823 -0.143 0.000 0.992 146 V HN 0.735 nan 8.190 nan 0.000 0.449 147 K N 2.567 122.896 120.400 -0.118 0.000 2.502 147 K HA 0.569 4.889 4.320 -0.000 0.000 0.257 147 K C -2.096 174.454 176.600 -0.084 0.000 0.938 147 K CA -0.854 55.419 56.287 -0.023 0.000 0.819 147 K CB 2.092 34.599 32.500 0.012 0.000 1.333 147 K HN 0.495 nan 8.250 nan 0.000 0.434 148 W N 1.814 123.107 121.300 -0.012 0.000 2.551 148 W HA 0.451 5.110 4.660 -0.000 0.000 0.330 148 W C -0.529 175.969 176.519 -0.035 0.000 1.063 148 W CA -0.467 56.871 57.345 -0.012 0.000 1.222 148 W CB 2.045 31.509 29.460 0.006 0.000 1.349 148 W HN 0.426 nan 8.180 nan 0.000 0.536 149 K N 3.348 123.865 120.400 0.196 0.000 2.345 149 K HA 0.613 4.932 4.320 -0.000 0.000 0.255 149 K C -0.998 175.598 176.600 -0.007 0.000 0.934 149 K CA -0.671 55.651 56.287 0.059 0.000 0.801 149 K CB 1.977 34.471 32.500 -0.010 0.000 1.137 149 K HN 0.317 nan 8.250 nan 0.000 0.424 150 I N 2.787 123.279 120.570 -0.130 0.000 2.378 150 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 150 I C -0.420 175.510 176.117 -0.313 0.000 0.992 150 I CA -0.438 60.640 61.300 -0.370 0.000 1.154 150 I CB 1.533 39.245 38.000 -0.480 0.000 1.315 150 I HN 0.665 nan 8.210 nan 0.000 0.448 151 D N 5.624 125.828 120.400 -0.325 0.000 2.701 151 D HA -0.213 4.427 4.640 -0.000 0.000 0.235 151 D C 1.127 177.358 176.300 -0.115 0.000 1.155 151 D CA 1.541 55.435 54.000 -0.177 0.000 0.649 151 D CB -0.900 39.851 40.800 -0.081 0.000 1.050 151 D HN 1.159 nan 8.370 nan 0.000 0.425 152 G N -1.458 107.275 108.800 -0.111 0.000 2.179 152 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 152 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 152 G C 0.349 175.216 174.900 -0.056 0.000 0.977 152 G CA 0.491 45.548 45.100 -0.071 0.000 0.641 152 G HN 0.600 nan 8.290 nan 0.000 0.533 153 S N 0.025 115.685 115.700 -0.066 0.000 2.502 153 S HA 0.533 5.002 4.470 -0.000 0.000 0.304 153 S C -0.004 174.576 174.600 -0.033 0.000 1.097 153 S CA -0.335 57.837 58.200 -0.047 0.000 1.045 153 S CB 1.835 65.002 63.200 -0.054 0.000 1.019 153 S HN 0.577 nan 8.310 nan 0.000 0.481 154 E N 1.877 122.072 120.200 -0.009 0.000 2.437 154 E HA 0.151 4.501 4.350 -0.000 0.000 0.263 154 E C -0.169 176.441 176.600 0.017 0.000 1.030 154 E CA -0.008 56.404 56.400 0.020 0.000 0.934 154 E CB 0.493 30.207 29.700 0.022 0.000 0.943 154 E HN 0.362 nan 8.360 nan 0.000 0.444 155 R N 2.813 123.344 120.500 0.052 0.000 2.502 155 R HA 0.172 4.511 4.340 -0.000 0.000 0.298 155 R C -0.599 175.732 176.300 0.052 0.000 1.018 155 R CA -0.146 55.970 56.100 0.026 0.000 0.899 155 R CB 1.093 31.391 30.300 -0.004 0.000 1.181 155 R HN 0.707 nan 8.270 nan 0.000 0.444 156 Q N 1.747 121.565 119.800 0.029 0.000 2.387 156 Q HA 0.174 4.514 4.340 -0.000 0.000 0.212 156 Q C -0.144 175.867 176.000 0.018 0.000 0.925 156 Q CA 0.743 56.570 55.803 0.041 0.000 0.901 156 Q CB 0.327 29.088 28.738 0.039 0.000 1.020 156 Q HN 0.779 nan 8.270 nan 0.000 0.545 157 N N -1.450 117.249 118.700 -0.003 0.000 2.515 157 N HA 0.364 5.104 4.740 -0.000 0.000 0.279 157 N C 0.542 176.025 175.510 -0.045 0.000 1.164 157 N CA 0.463 53.506 53.050 -0.012 0.000 0.982 157 N CB 1.285 39.768 38.487 -0.007 0.000 1.170 157 N HN 0.138 nan 8.380 nan 0.000 0.474 158 G N -0.762 108.010 108.800 -0.046 0.000 2.176 158 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.232 158 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.232 158 G C -0.353 174.478 174.900 -0.116 0.000 0.986 158 G CA 0.170 45.222 45.100 -0.080 0.000 0.643 158 G HN 0.609 nan 8.290 nan 0.000 0.522 159 V N 1.658 121.523 119.914 -0.081 0.000 2.465 159 V HA 0.700 4.819 4.120 -0.000 0.000 0.279 159 V C 0.544 176.641 176.094 0.005 0.000 1.045 159 V CA -0.392 61.868 62.300 -0.067 0.000 0.938 159 V CB 1.642 33.480 31.823 0.024 0.000 0.986 159 V HN 0.300 nan 8.190 nan 0.000 0.467 160 L N 4.965 126.195 121.223 0.012 0.000 2.381 160 L HA 0.599 4.939 4.340 -0.000 0.000 0.274 160 L C -0.662 176.234 176.870 0.044 0.000 0.988 160 L CA -0.517 54.345 54.840 0.038 0.000 0.824 160 L CB 2.001 44.072 42.059 0.020 0.000 1.263 160 L HN 0.556 nan 8.230 nan 0.000 0.410 161 N N 1.344 120.074 118.700 0.049 0.000 2.321 161 N HA 0.541 5.281 4.740 -0.000 0.000 0.299 161 N C -1.138 174.344 175.510 -0.045 0.000 1.048 161 N CA -0.389 52.620 53.050 -0.070 0.000 0.836 161 N CB 2.369 40.777 38.487 -0.131 0.000 1.269 161 N HN 0.431 nan 8.380 nan 0.000 0.486 162 S N 1.279 116.878 115.700 -0.168 0.000 2.547 162 S HA 0.587 5.057 4.470 -0.000 0.000 0.281 162 S C -1.622 172.938 174.600 -0.067 0.000 1.118 162 S CA -0.718 57.501 58.200 0.032 0.000 0.947 162 S CB 0.681 63.926 63.200 0.075 0.000 1.053 162 S HN 0.398 nan 8.310 nan 0.000 0.482 163 W N 3.213 124.583 121.300 0.116 0.000 2.606 163 W HA 0.347 5.007 4.660 -0.001 0.000 0.332 163 W C 0.565 177.150 176.519 0.110 0.000 1.052 163 W CA -0.702 56.718 57.345 0.125 0.000 1.223 163 W CB 1.858 31.384 29.460 0.110 0.000 1.383 163 W HN 0.786 nan 8.180 nan 0.000 0.524 164 T N -0.722 114.023 114.554 0.319 0.000 2.882 164 T HA 0.141 4.491 4.350 -0.000 0.000 0.287 164 T C 0.244 175.120 174.700 0.293 0.000 1.014 164 T CA -0.578 61.657 62.100 0.226 0.000 1.049 164 T CB 1.479 70.418 68.868 0.118 0.000 1.001 164 T HN 0.222 nan 8.240 nan 0.000 0.525 165 D N 0.751 121.272 120.400 0.202 0.000 2.354 165 D HA 0.026 4.666 4.640 -0.000 0.000 0.238 165 D C 0.495 176.830 176.300 0.059 0.000 1.250 165 D CA 0.016 54.133 54.000 0.194 0.000 0.911 165 D CB 0.378 41.238 40.800 0.100 0.000 1.163 165 D HN 0.723 nan 8.370 nan 0.000 0.456 166 Q N 1.223 120.968 119.800 -0.092 0.000 2.264 166 Q HA -0.092 4.248 4.340 -0.000 0.000 0.296 166 Q C -0.087 175.771 176.000 -0.237 0.000 1.103 166 Q CA 0.218 55.726 55.803 -0.492 0.000 0.967 166 Q CB 0.324 28.818 28.738 -0.406 0.000 1.090 166 Q HN 0.272 nan 8.270 nan 0.000 0.379 167 D N 2.047 122.304 120.400 -0.239 0.000 2.488 167 D HA -0.082 4.558 4.640 -0.000 0.000 0.238 167 D C 0.673 176.911 176.300 -0.103 0.000 1.138 167 D CA 0.618 54.540 54.000 -0.131 0.000 0.873 167 D CB 0.990 41.717 40.800 -0.121 0.000 1.183 167 D HN 0.764 nan 8.370 nan 0.000 0.458 168 S N 4.076 119.737 115.700 -0.064 0.000 2.387 168 S HA -0.152 4.317 4.470 -0.000 0.000 0.226 168 S C 1.632 176.205 174.600 -0.045 0.000 1.026 168 S CA 0.491 58.663 58.200 -0.046 0.000 0.972 168 S CB 0.013 63.197 63.200 -0.026 0.000 0.814 168 S HN 0.562 nan 8.310 nan 0.000 0.477 169 K N 2.366 122.739 120.400 -0.045 0.000 1.973 169 K HA -0.085 4.234 4.320 -0.000 0.000 0.210 169 K C 1.418 177.988 176.600 -0.049 0.000 1.045 169 K CA 1.695 57.958 56.287 -0.040 0.000 0.937 169 K CB -0.842 31.637 32.500 -0.034 0.000 0.721 169 K HN 0.636 nan 8.250 nan 0.000 0.438 170 D N -0.146 120.218 120.400 -0.060 0.000 2.369 170 D HA 0.063 4.703 4.640 -0.000 0.000 0.211 170 D C -0.265 175.981 176.300 -0.090 0.000 1.077 170 D CA 0.039 54.000 54.000 -0.065 0.000 0.842 170 D CB 0.375 41.145 40.800 -0.050 0.000 0.947 170 D HN 0.115 nan 8.370 nan 0.000 0.509 171 S N -0.958 114.674 115.700 -0.114 0.000 3.380 171 S HA -0.185 4.285 4.470 -0.000 0.000 0.300 171 S C 0.581 175.075 174.600 -0.178 0.000 1.255 171 S CA 1.099 59.208 58.200 -0.152 0.000 0.963 171 S CB -2.730 60.391 63.200 -0.132 0.000 1.106 171 S HN 0.843 nan 8.310 nan 0.000 0.629 172 T N -1.072 113.376 114.554 -0.176 0.000 2.927 172 T HA 0.722 5.072 4.350 -0.000 0.000 0.281 172 T C -0.163 174.309 174.700 -0.380 0.000 0.998 172 T CA -0.639 61.374 62.100 -0.146 0.000 1.019 172 T CB 0.931 69.756 68.868 -0.071 0.000 1.061 172 T HN 0.170 nan 8.240 nan 0.000 0.518 173 Y N -0.245 119.891 120.300 -0.273 0.000 2.488 173 Y HA 0.653 5.203 4.550 -0.000 0.000 0.325 173 Y C 0.843 176.329 175.900 -0.690 0.000 1.204 173 Y CA -0.703 57.150 58.100 -0.412 0.000 1.229 173 Y CB 2.121 40.350 38.460 -0.384 0.000 1.274 173 Y HN 0.751 nan 8.280 nan 0.000 0.493 174 S N 1.936 117.520 115.700 -0.193 0.000 2.595 174 S HA 0.704 5.174 4.470 -0.000 0.000 0.281 174 S C -1.388 173.246 174.600 0.058 0.000 1.117 174 S CA -0.894 57.236 58.200 -0.117 0.000 0.873 174 S CB 1.898 65.073 63.200 -0.042 0.000 1.108 174 S HN 0.630 nan 8.310 nan 0.000 0.477 175 M N 2.065 121.739 119.600 0.122 0.000 2.421 175 M HA 0.524 5.004 4.480 -0.000 0.000 0.287 175 M C -1.746 174.568 176.300 0.023 0.000 1.183 175 M CA -0.340 54.908 55.300 -0.086 0.000 0.916 175 M CB 2.110 34.552 32.600 -0.263 0.000 1.701 175 M HN 0.634 nan 8.290 nan 0.000 0.470 176 S N 2.271 117.939 115.700 -0.054 0.000 2.552 176 S HA 0.623 5.093 4.470 -0.000 0.000 0.314 176 S C -1.359 173.211 174.600 -0.051 0.000 1.099 176 S CA -0.380 57.864 58.200 0.072 0.000 1.070 176 S CB 1.620 64.932 63.200 0.187 0.000 0.998 176 S HN 0.695 nan 8.310 nan 0.000 0.474 177 S N 3.297 118.993 115.700 -0.008 0.000 2.473 177 S HA 0.744 5.213 4.470 -0.000 0.000 0.307 177 S C -0.925 173.824 174.600 0.249 0.000 1.094 177 S CA -0.347 57.925 58.200 0.119 0.000 1.070 177 S CB 1.131 64.433 63.200 0.171 0.000 1.019 177 S HN 0.782 nan 8.310 nan 0.000 0.480 178 T N 4.813 119.462 114.554 0.159 0.000 2.841 178 T HA 0.430 4.780 4.350 -0.000 0.000 0.285 178 T C -1.178 173.414 174.700 -0.180 0.000 0.991 178 T CA -0.449 61.663 62.100 0.022 0.000 0.966 178 T CB 1.192 70.040 68.868 -0.034 0.000 0.962 178 T HN 0.478 nan 8.240 nan 0.000 0.438 179 L N 4.038 124.965 121.223 -0.493 0.000 2.272 179 L HA 0.604 4.944 4.340 -0.000 0.000 0.289 179 L C -0.269 176.376 176.870 -0.376 0.000 1.032 179 L CA 0.140 54.572 54.840 -0.680 0.000 0.810 179 L CB 0.903 42.146 42.059 -1.359 0.000 1.205 179 L HN 0.639 nan 8.230 nan 0.000 0.422 180 T N 6.456 120.863 114.554 -0.246 0.000 2.758 180 T HA 0.657 5.007 4.350 -0.000 0.000 0.285 180 T C -0.148 174.482 174.700 -0.117 0.000 0.981 180 T CA -0.390 61.613 62.100 -0.161 0.000 0.965 180 T CB 0.827 69.630 68.868 -0.109 0.000 0.927 180 T HN 0.451 nan 8.240 nan 0.000 0.448 181 L N 2.016 123.184 121.223 -0.092 0.000 2.283 181 L HA 0.689 5.028 4.340 -0.000 0.000 0.259 181 L C 0.867 177.732 176.870 -0.008 0.000 1.027 181 L CA -1.300 53.526 54.840 -0.023 0.000 0.828 181 L CB 2.162 44.248 42.059 0.046 0.000 1.380 181 L HN 0.679 nan 8.230 nan 0.000 0.425 182 T N -3.062 111.510 114.554 0.030 0.000 2.899 182 T HA 0.173 4.523 4.350 -0.000 0.000 0.284 182 T C 0.820 175.562 174.700 0.070 0.000 1.004 182 T CA -0.542 61.578 62.100 0.033 0.000 1.043 182 T CB 1.523 70.411 68.868 0.034 0.000 1.013 182 T HN 0.723 nan 8.240 nan 0.000 0.518 183 K N 0.755 121.189 120.400 0.058 0.000 2.032 183 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 183 K C 1.429 178.111 176.600 0.137 0.000 1.048 183 K CA 2.025 58.371 56.287 0.098 0.000 0.927 183 K CB -0.373 32.164 32.500 0.062 0.000 0.712 183 K HN 0.668 nan 8.250 nan 0.000 0.441 184 D N 0.718 121.171 120.400 0.089 0.000 2.104 184 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 184 D C 1.823 178.178 176.300 0.092 0.000 0.994 184 D CA 1.263 55.306 54.000 0.073 0.000 0.830 184 D CB -0.154 40.673 40.800 0.046 0.000 0.959 184 D HN 0.422 nan 8.370 nan 0.000 0.452 185 E N -0.801 119.473 120.200 0.124 0.000 2.085 185 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 185 E C 2.108 178.889 176.600 0.302 0.000 0.994 185 E CA 0.799 57.309 56.400 0.183 0.000 0.801 185 E CB -0.157 29.640 29.700 0.163 0.000 0.743 185 E HN 0.339 nan 8.360 nan 0.000 0.453 186 Y N 1.481 121.878 120.300 0.161 0.000 2.242 186 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 186 Y C 1.690 177.729 175.900 0.232 0.000 1.137 186 Y CA 1.752 59.981 58.100 0.215 0.000 1.181 186 Y CB 0.073 38.571 38.460 0.062 0.000 0.989 186 Y HN 0.043 nan 8.280 nan 0.000 0.527 187 E N -0.116 120.130 120.200 0.076 0.000 2.347 187 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 187 E C 1.984 178.530 176.600 -0.089 0.000 1.008 187 E CA 0.372 56.743 56.400 -0.047 0.000 0.852 187 E CB -0.099 29.621 29.700 0.033 0.000 0.783 187 E HN 0.529 nan 8.360 nan 0.000 0.505 188 R N 0.190 120.620 120.500 -0.115 0.000 2.280 188 R HA 0.018 4.357 4.340 -0.000 0.000 0.207 188 R C 0.584 176.573 176.300 -0.518 0.000 1.043 188 R CA 0.628 56.533 56.100 -0.325 0.000 1.006 188 R CB 0.166 30.188 30.300 -0.464 0.000 0.885 188 R HN 0.204 nan 8.270 nan 0.000 0.467 189 H N -1.707 117.318 119.070 -0.076 0.000 2.834 189 H HA 0.244 4.800 4.556 -0.000 0.000 0.369 189 H C -0.051 175.164 175.328 -0.187 0.000 1.174 189 H CA -0.678 55.276 56.048 -0.157 0.000 1.165 189 H CB 1.936 31.560 29.762 -0.231 0.000 1.820 189 H HN -0.098 nan 8.280 nan 0.000 0.558 190 N N -0.611 118.013 118.700 -0.126 0.000 2.419 190 N HA -0.039 4.701 4.740 -0.000 0.000 0.216 190 N C -0.062 175.328 175.510 -0.200 0.000 1.118 190 N CA 0.030 53.013 53.050 -0.112 0.000 0.850 190 N CB 0.925 39.368 38.487 -0.073 0.000 1.292 190 N HN 0.327 nan 8.380 nan 0.000 0.467 191 S N -0.017 115.466 115.700 -0.362 0.000 2.437 191 S HA 0.457 4.927 4.470 -0.000 0.000 0.305 191 S C -1.639 172.565 174.600 -0.661 0.000 1.109 191 S CA -0.526 57.446 58.200 -0.379 0.000 1.099 191 S CB 0.228 63.292 63.200 -0.227 0.000 1.004 191 S HN 0.138 nan 8.310 nan 0.000 0.475 192 Y N 2.566 122.595 120.300 -0.451 0.000 2.326 192 Y HA 0.418 4.967 4.550 -0.000 0.000 0.331 192 Y C 0.429 176.229 175.900 -0.167 0.000 0.962 192 Y CA -0.589 57.325 58.100 -0.309 0.000 1.167 192 Y CB 2.210 40.364 38.460 -0.511 0.000 1.148 192 Y HN 0.563 nan 8.280 nan 0.000 0.463 193 T N 2.614 117.215 114.554 0.079 0.000 2.829 193 T HA 0.338 4.688 4.350 -0.000 0.000 0.280 193 T C -1.119 173.495 174.700 -0.142 0.000 0.999 193 T CA -0.553 61.538 62.100 -0.016 0.000 0.983 193 T CB 1.125 69.959 68.868 -0.057 0.000 0.968 193 T HN 0.709 nan 8.240 nan 0.000 0.446 194 c N 3.888 122.290 118.600 -0.330 0.000 2.298 194 c HA 0.591 5.161 4.570 -0.000 0.000 0.323 194 c C -0.301 173.561 174.090 -0.381 0.000 1.284 194 c CA -0.421 55.507 56.329 -0.670 0.000 1.577 194 c CB -0.523 41.519 42.510 -0.780 0.000 2.249 194 c HN 0.924 nan 8.230 nan 0.000 0.497 195 E N 3.714 123.700 120.200 -0.355 0.000 2.216 195 E HA 0.605 4.954 4.350 -0.000 0.000 0.260 195 E C -0.880 175.606 176.600 -0.191 0.000 0.880 195 E CA -0.146 56.128 56.400 -0.209 0.000 0.765 195 E CB 1.898 31.508 29.700 -0.149 0.000 1.174 195 E HN 0.873 nan 8.360 nan 0.000 0.417 196 A N 2.814 125.539 122.820 -0.157 0.000 2.337 196 A HA 0.673 4.992 4.320 -0.000 0.000 0.329 196 A C -0.411 177.122 177.584 -0.086 0.000 1.146 196 A CA -0.492 51.460 52.037 -0.142 0.000 0.800 196 A CB 1.607 20.496 19.000 -0.186 0.000 1.220 196 A HN 0.440 nan 8.150 nan 0.000 0.472 197 T N 2.543 117.062 114.554 -0.058 0.000 2.792 197 T HA 0.587 4.937 4.350 -0.000 0.000 0.280 197 T C -0.815 173.901 174.700 0.026 0.000 0.990 197 T CA -0.123 61.966 62.100 -0.018 0.000 0.960 197 T CB 0.421 69.278 68.868 -0.019 0.000 0.939 197 T HN 0.707 nan 8.240 nan 0.000 0.439 198 H N 1.901 120.916 119.070 -0.092 0.000 3.012 198 H HA 0.246 4.801 4.556 -0.001 0.000 0.367 198 H C 0.582 175.886 175.328 -0.041 0.000 1.211 198 H CA -0.743 55.249 56.048 -0.093 0.000 1.139 198 H CB 1.895 31.568 29.762 -0.149 0.000 1.838 198 H HN 0.648 nan 8.280 nan 0.000 0.550 199 K N 0.423 120.526 120.400 -0.495 0.000 2.362 199 K HA -0.080 4.240 4.320 -0.000 0.000 0.200 199 K C 1.103 177.630 176.600 -0.121 0.000 1.046 199 K CA 1.799 57.934 56.287 -0.254 0.000 0.952 199 K CB -0.159 32.190 32.500 -0.251 0.000 0.753 199 K HN 0.477 nan 8.250 nan 0.000 0.466 200 T N -1.801 112.718 114.554 -0.058 0.000 3.098 200 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 200 T C 0.786 175.525 174.700 0.066 0.000 1.145 200 T CA 0.386 62.534 62.100 0.080 0.000 1.092 200 T CB 0.002 69.012 68.868 0.237 0.000 0.908 200 T HN 0.213 nan 8.240 nan 0.000 0.526 201 S N -1.013 114.714 115.700 0.045 0.000 2.536 201 S HA 0.469 4.939 4.470 -0.000 0.000 0.271 201 S C 0.718 175.325 174.600 0.011 0.000 1.134 201 S CA -0.526 57.694 58.200 0.032 0.000 0.897 201 S CB 1.798 65.021 63.200 0.038 0.000 1.094 201 S HN 0.139 nan 8.310 nan 0.000 0.473 202 T N 2.413 116.971 114.554 0.007 0.000 2.770 202 T HA 0.096 4.446 4.350 -0.000 0.000 0.258 202 T C 0.795 175.493 174.700 -0.004 0.000 1.039 202 T CA 0.819 62.919 62.100 -0.001 0.000 1.143 202 T CB -0.345 68.523 68.868 0.000 0.000 0.866 202 T HN 0.621 nan 8.240 nan 0.000 0.428 203 S N 3.243 118.942 115.700 -0.002 0.000 2.560 203 S HA 0.190 4.659 4.470 -0.000 0.000 0.284 203 S C -2.256 172.338 174.600 -0.010 0.000 1.327 203 S CA -1.011 57.185 58.200 -0.007 0.000 1.055 203 S CB 0.380 63.577 63.200 -0.006 0.000 0.868 203 S HN 0.300 nan 8.310 nan 0.000 0.506 204 P HA 0.129 nan 4.420 nan 0.000 0.268 204 P C -0.667 176.613 177.300 -0.034 0.000 1.205 204 P CA 0.002 63.084 63.100 -0.029 0.000 0.771 204 P CB 0.292 31.969 31.700 -0.037 0.000 0.858 205 I N 2.625 123.169 120.570 -0.044 0.000 2.352 205 I HA 0.194 4.363 4.170 -0.000 0.000 0.290 205 I C 0.182 176.254 176.117 -0.075 0.000 1.036 205 I CA -0.583 60.687 61.300 -0.050 0.000 1.336 205 I CB 1.047 39.015 38.000 -0.054 0.000 1.407 205 I HN 0.017 nan 8.210 nan 0.000 0.497 206 V N 6.960 126.834 119.914 -0.066 0.000 2.588 206 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 206 V C -0.112 175.939 176.094 -0.072 0.000 1.042 206 V CA -0.845 61.407 62.300 -0.080 0.000 0.877 206 V CB 1.962 33.748 31.823 -0.061 0.000 0.996 206 V HN 0.545 nan 8.190 nan 0.000 0.425 207 K N 2.193 122.538 120.400 -0.091 0.000 2.318 207 K HA 0.839 5.158 4.320 -0.000 0.000 0.249 207 K C -0.790 175.795 176.600 -0.024 0.000 0.942 207 K CA -0.441 55.814 56.287 -0.054 0.000 0.808 207 K CB 2.354 34.814 32.500 -0.066 0.000 1.189 207 K HN 0.747 nan 8.250 nan 0.000 0.428 208 S N 0.910 116.632 115.700 0.036 0.000 2.651 208 S HA 0.796 5.265 4.470 -0.000 0.000 0.279 208 S C -1.286 173.445 174.600 0.218 0.000 1.148 208 S CA -0.833 57.406 58.200 0.065 0.000 0.837 208 S CB 1.301 64.499 63.200 -0.003 0.000 1.138 208 S HN 0.531 nan 8.310 nan 0.000 0.478 209 F N -0.792 119.219 119.950 0.101 0.000 2.713 209 F HA 0.663 5.190 4.527 -0.000 0.000 0.311 209 F C -1.604 174.285 175.800 0.149 0.000 1.141 209 F CA -0.950 57.113 58.000 0.104 0.000 0.939 209 F CB 0.918 39.980 39.000 0.103 0.000 1.325 209 F HN 0.366 nan 8.300 nan 0.000 0.453 210 N N 1.622 120.468 118.700 0.244 0.000 2.399 210 N HA 0.311 5.051 4.740 -0.000 0.000 0.295 210 N C 0.380 176.118 175.510 0.381 0.000 1.048 210 N CA -0.721 52.419 53.050 0.150 0.000 0.886 210 N CB 2.463 41.010 38.487 0.099 0.000 1.185 210 N HN 0.863 nan 8.380 nan 0.000 0.487 211 R N 1.008 121.687 120.500 0.298 0.000 2.241 211 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 211 R C -0.470 175.953 176.300 0.205 0.000 1.101 211 R CA 0.878 57.176 56.100 0.330 0.000 0.995 211 R CB 0.054 30.415 30.300 0.101 0.000 0.870 211 R HN 0.442 nan 8.270 nan 0.000 0.463 212 N N 1.935 120.723 118.700 0.146 0.000 2.719 212 N HA 0.130 4.870 4.740 -0.000 0.000 0.243 212 N C -1.131 174.449 175.510 0.117 0.000 1.104 212 N CA 0.229 53.342 53.050 0.105 0.000 0.981 212 N CB 1.184 39.709 38.487 0.063 0.000 1.290 212 N HN 0.265 nan 8.380 nan 0.000 0.513 213 E N 0.000 120.272 120.200 0.121 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.460 56.400 0.100 0.000 0.976 213 E CB 0.000 29.779 29.700 0.131 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440