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 1i01_1_H DATA FIRST_RESID 3 DATA SEQUENCE FEGKIALVTG ASRGIGRAIA ETLAARGAKV IGTATSENGA QAISDYLGAN DATA SEQUENCE GKGLMLNVTD PASIESVLEK IRAEFGEVDI LVNNAXXXXD NLLMRMKDEE DATA SEQUENCE WNDIIETNLS SVFRLSKAVM RAMMKKRHGR IITIGXXXXX XXXXXXANYA DATA SEQUENCE AAKAGLIGFS KSLAREVASR GITVNVVAPG FIETDMTRAL XXXQRAGILA DATA SEQUENCE QVPAGRLGGA QEIANAVAFL ASDEAAYITG ETLHVNGGM 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.796 175.800 -0.006 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 3 F CB 0.000 39.003 39.000 0.004 0.000 1.145 4 E N 1.223 121.508 120.200 0.143 0.000 2.480 4 E HA 0.334 4.684 4.350 -0.000 0.000 0.258 4 E C 1.270 177.912 176.600 0.071 0.000 0.984 4 E CA 1.380 57.834 56.400 0.089 0.000 0.930 4 E CB 0.561 30.290 29.700 0.049 0.000 0.936 4 E HN 0.514 nan 8.360 nan 0.000 0.466 5 G N 3.927 112.765 108.800 0.064 0.000 2.175 5 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 5 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 5 G C -0.051 174.877 174.900 0.047 0.000 0.982 5 G CA 0.092 45.220 45.100 0.047 0.000 0.641 5 G HN 0.464 nan 8.290 nan 0.000 0.527 6 K N 0.240 120.680 120.400 0.067 0.000 2.123 6 K HA 0.714 5.034 4.320 -0.000 0.000 0.259 6 K C 0.071 176.663 176.600 -0.013 0.000 0.960 6 K CA -0.624 55.694 56.287 0.051 0.000 0.872 6 K CB 1.788 34.364 32.500 0.127 0.000 1.079 6 K HN 0.282 nan 8.250 nan 0.000 0.440 7 I N 1.633 122.183 120.570 -0.033 0.000 2.378 7 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 7 I C -0.319 175.725 176.117 -0.122 0.000 0.992 7 I CA -0.803 60.442 61.300 -0.091 0.000 1.154 7 I CB 1.877 39.848 38.000 -0.049 0.000 1.315 7 I HN 0.509 nan 8.210 nan 0.000 0.448 8 A N 6.790 129.501 122.820 -0.182 0.000 2.331 8 A HA 0.748 5.068 4.320 -0.000 0.000 0.320 8 A C -1.210 176.277 177.584 -0.161 0.000 1.138 8 A CA -0.500 51.429 52.037 -0.179 0.000 0.790 8 A CB 1.425 20.277 19.000 -0.245 0.000 1.206 8 A HN 0.592 nan 8.150 nan 0.000 0.470 9 L N 3.713 124.866 121.223 -0.117 0.000 2.280 9 L HA 0.661 5.001 4.340 -0.000 0.000 0.287 9 L C -1.089 175.735 176.870 -0.077 0.000 1.023 9 L CA -0.187 54.596 54.840 -0.096 0.000 0.819 9 L CB 1.408 43.426 42.059 -0.068 0.000 1.212 9 L HN 0.363 nan 8.230 nan 0.000 0.420 10 V N 4.116 123.988 119.914 -0.070 0.000 2.350 10 V HA 0.450 4.570 4.120 -0.000 0.000 0.285 10 V C 0.405 176.482 176.094 -0.028 0.000 1.014 10 V CA -0.383 61.890 62.300 -0.046 0.000 0.831 10 V CB 1.433 33.234 31.823 -0.037 0.000 1.000 10 V HN 0.873 nan 8.190 nan 0.000 0.433 11 T N 0.918 115.459 114.554 -0.022 0.000 2.910 11 T HA 0.544 4.894 4.350 -0.000 0.000 0.293 11 T C 0.978 175.676 174.700 -0.003 0.000 1.015 11 T CA 0.373 62.465 62.100 -0.013 0.000 1.094 11 T CB 1.370 70.230 68.868 -0.013 0.000 0.968 11 T HN 1.941 nan 8.240 nan 0.000 0.521 12 G N 1.159 109.961 108.800 0.003 0.000 2.314 12 G HA2 0.008 3.968 3.960 -0.000 0.000 0.292 12 G HA3 0.008 3.968 3.960 -0.000 0.000 0.292 12 G C 0.575 175.491 174.900 0.026 0.000 1.059 12 G CA -0.064 45.043 45.100 0.012 0.000 0.982 12 G HN 1.578 nan 8.290 nan 0.000 0.505 13 A N -0.410 122.437 122.820 0.044 0.000 2.370 13 A HA 0.627 4.947 4.320 -0.000 0.000 0.238 13 A C 2.168 179.847 177.584 0.158 0.000 1.289 13 A CA 1.447 53.541 52.037 0.095 0.000 0.885 13 A CB -0.110 18.958 19.000 0.112 0.000 0.961 13 A HN 0.742 nan 8.150 nan 0.000 0.499 14 S N 0.518 116.281 115.700 0.104 0.000 2.370 14 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 14 S C 1.318 175.975 174.600 0.095 0.000 1.033 14 S CA 1.520 59.792 58.200 0.121 0.000 1.011 14 S CB -0.126 63.113 63.200 0.066 0.000 0.852 14 S HN 0.905 nan 8.310 nan 0.000 0.457 15 R N -1.490 119.031 120.500 0.035 0.000 2.902 15 R HA 0.515 4.855 4.340 -0.000 0.000 0.264 15 R C 0.842 177.125 176.300 -0.027 0.000 1.059 15 R CA -0.174 55.916 56.100 -0.018 0.000 0.935 15 R CB -0.365 29.929 30.300 -0.010 0.000 1.325 15 R HN 0.265 nan 8.270 nan 0.000 0.438 16 G N 1.055 109.831 108.800 -0.040 0.000 2.652 16 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.318 16 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.318 16 G C 1.054 175.935 174.900 -0.032 0.000 1.295 16 G CA 0.984 46.065 45.100 -0.031 0.000 0.999 16 G HN 0.612 nan 8.290 nan 0.000 0.548 17 I N 1.557 122.115 120.570 -0.020 0.000 2.163 17 I HA -0.133 4.037 4.170 -0.000 0.000 0.243 17 I C 3.179 179.287 176.117 -0.014 0.000 1.085 17 I CA 1.992 63.282 61.300 -0.016 0.000 1.347 17 I CB -0.915 37.077 38.000 -0.014 0.000 1.044 17 I HN 0.628 nan 8.210 nan 0.000 0.408 18 G N 0.583 109.379 108.800 -0.008 0.000 2.446 18 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 18 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 18 G C 1.789 176.699 174.900 0.017 0.000 1.168 18 G CA 0.959 46.062 45.100 0.006 0.000 0.771 18 G HN 0.321 nan 8.290 nan 0.000 0.551 19 R N 0.513 121.009 120.500 -0.007 0.000 2.090 19 R HA 0.137 4.477 4.340 -0.000 0.000 0.228 19 R C 2.839 179.078 176.300 -0.101 0.000 1.110 19 R CA 1.339 57.401 56.100 -0.063 0.000 0.973 19 R CB -0.376 29.791 30.300 -0.222 0.000 0.869 19 R HN 0.269 nan 8.270 nan 0.000 0.440 20 A N 1.211 123.985 122.820 -0.077 0.000 1.902 20 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 20 A C 2.126 179.697 177.584 -0.021 0.000 1.181 20 A CA 1.377 53.380 52.037 -0.057 0.000 0.623 20 A CB -0.471 18.507 19.000 -0.037 0.000 0.818 20 A HN 0.365 nan 8.150 nan 0.000 0.443 21 I N -0.400 120.164 120.570 -0.009 0.000 2.202 21 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 21 I C 3.006 179.122 176.117 -0.001 0.000 1.091 21 I CA 1.052 62.351 61.300 -0.002 0.000 1.368 21 I CB -0.419 37.577 38.000 -0.007 0.000 1.058 21 I HN 0.362 nan 8.210 nan 0.000 0.410 22 A N 0.606 123.440 122.820 0.023 0.000 1.877 22 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 22 A C 2.203 179.833 177.584 0.076 0.000 1.186 22 A CA 1.779 53.851 52.037 0.057 0.000 0.620 22 A CB -0.619 18.480 19.000 0.165 0.000 0.822 22 A HN 0.462 nan 8.150 nan 0.000 0.443 23 E N -0.980 119.263 120.200 0.072 0.000 2.106 23 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 23 E C 2.039 178.663 176.600 0.039 0.000 0.984 23 E CA 1.455 57.890 56.400 0.058 0.000 0.806 23 E CB -0.295 29.390 29.700 -0.026 0.000 0.750 23 E HN 0.596 nan 8.360 nan 0.000 0.458 24 T N 1.632 116.203 114.554 0.029 0.000 2.737 24 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 24 T C 1.978 176.719 174.700 0.069 0.000 1.038 24 T CA 0.732 62.862 62.100 0.050 0.000 1.144 24 T CB -0.142 68.758 68.868 0.053 0.000 0.866 24 T HN 0.079 nan 8.240 nan 0.000 0.434 25 L N 0.714 121.946 121.223 0.014 0.000 2.083 25 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 25 L C 3.019 179.882 176.870 -0.012 0.000 1.083 25 L CA 1.140 55.941 54.840 -0.064 0.000 0.752 25 L CB -0.646 41.267 42.059 -0.245 0.000 0.899 25 L HN 0.246 nan 8.230 nan 0.000 0.433 26 A N 0.064 122.885 122.820 0.001 0.000 1.898 26 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 26 A C 2.501 180.117 177.584 0.055 0.000 1.181 26 A CA 1.482 53.530 52.037 0.018 0.000 0.620 26 A CB -0.619 18.399 19.000 0.030 0.000 0.819 26 A HN 0.375 nan 8.150 nan 0.000 0.442 27 A N -0.433 122.426 122.820 0.065 0.000 2.070 27 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 27 A C 1.959 179.597 177.584 0.089 0.000 1.159 27 A CA 1.153 53.231 52.037 0.068 0.000 0.656 27 A CB -0.311 18.724 19.000 0.059 0.000 0.800 27 A HN 0.509 nan 8.150 nan 0.000 0.453 28 R N -1.447 119.135 120.500 0.137 0.000 2.515 28 R HA 0.296 4.636 4.340 -0.000 0.000 0.294 28 R C 1.034 177.460 176.300 0.210 0.000 1.021 28 R CA 0.457 56.668 56.100 0.185 0.000 1.081 28 R CB 0.050 30.525 30.300 0.292 0.000 1.263 28 R HN 0.599 nan 8.270 nan 0.000 0.557 29 G N 0.228 109.115 108.800 0.144 0.000 2.175 29 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 29 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 29 G C 0.256 175.225 174.900 0.115 0.000 0.982 29 G CA -0.032 45.143 45.100 0.125 0.000 0.641 29 G HN 0.499 nan 8.290 nan 0.000 0.527 30 A N 0.061 122.934 122.820 0.088 0.000 2.304 30 A HA 0.683 5.003 4.320 -0.000 0.000 0.271 30 A C 0.440 177.986 177.584 -0.063 0.000 1.091 30 A CA -0.176 51.850 52.037 -0.017 0.000 0.812 30 A CB 0.568 19.443 19.000 -0.208 0.000 1.056 30 A HN 0.116 nan 8.150 nan 0.000 0.489 31 K N 1.439 121.777 120.400 -0.104 0.000 2.267 31 K HA 0.408 4.728 4.320 -0.000 0.000 0.282 31 K C -1.007 175.412 176.600 -0.302 0.000 1.078 31 K CA -0.065 56.109 56.287 -0.189 0.000 0.903 31 K CB 1.000 33.390 32.500 -0.183 0.000 1.111 31 K HN 0.397 nan 8.250 nan 0.000 0.475 32 V N 5.226 124.968 119.914 -0.286 0.000 2.435 32 V HA 0.402 4.522 4.120 -0.000 0.000 0.290 32 V C 0.034 175.936 176.094 -0.320 0.000 1.030 32 V CA -0.949 61.192 62.300 -0.265 0.000 0.881 32 V CB 1.455 33.187 31.823 -0.152 0.000 0.983 32 V HN 0.468 nan 8.190 nan 0.000 0.445 33 I N 4.068 124.470 120.570 -0.279 0.000 2.390 33 I HA 0.602 4.772 4.170 -0.000 0.000 0.283 33 I C 0.728 176.764 176.117 -0.136 0.000 1.016 33 I CA 0.304 61.469 61.300 -0.226 0.000 1.151 33 I CB 1.536 39.412 38.000 -0.206 0.000 1.293 33 I HN 0.696 nan 8.210 nan 0.000 0.458 34 G N 3.428 112.157 108.800 -0.119 0.000 2.389 34 G HA2 0.672 4.632 3.960 -0.000 0.000 0.328 34 G HA3 0.672 4.632 3.960 -0.000 0.000 0.328 34 G C -0.352 174.515 174.900 -0.055 0.000 1.133 34 G CA -0.365 44.694 45.100 -0.069 0.000 0.891 34 G HN 0.492 nan 8.290 nan 0.000 0.485 35 T N -1.745 112.792 114.554 -0.028 0.000 2.942 35 T HA 0.854 5.204 4.350 -0.000 0.000 0.289 35 T C -0.095 174.602 174.700 -0.005 0.000 1.044 35 T CA -0.130 61.958 62.100 -0.021 0.000 1.023 35 T CB 2.103 70.960 68.868 -0.019 0.000 1.123 35 T HN 1.541 nan 8.240 nan 0.000 0.512 36 A N 0.597 123.414 122.820 -0.004 0.000 2.567 36 A HA 0.762 5.082 4.320 -0.000 0.000 0.289 36 A C 0.959 178.544 177.584 0.002 0.000 1.177 36 A CA -0.162 51.877 52.037 0.004 0.000 0.694 36 A CB 0.727 19.732 19.000 0.008 0.000 1.292 36 A HN 1.204 nan 8.150 nan 0.000 0.425 37 T N -1.684 112.873 114.554 0.005 0.000 3.057 37 T HA 0.270 4.620 4.350 -0.000 0.000 0.254 37 T C 0.801 175.503 174.700 0.004 0.000 1.094 37 T CA 1.017 63.119 62.100 0.004 0.000 1.088 37 T CB -0.530 68.342 68.868 0.006 0.000 0.934 37 T HN 1.372 nan 8.240 nan 0.000 0.497 38 S N 0.275 115.978 115.700 0.005 0.000 2.600 38 S HA 0.553 5.023 4.470 -0.000 0.000 0.300 38 S C 0.514 175.116 174.600 0.002 0.000 1.087 38 S CA -0.901 57.301 58.200 0.004 0.000 0.965 38 S CB 2.219 65.423 63.200 0.007 0.000 1.089 38 S HN -0.071 nan 8.310 nan 0.000 0.496 39 E N 1.633 121.834 120.200 0.001 0.000 2.077 39 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 39 E C 1.411 178.011 176.600 -0.000 0.000 0.989 39 E CA 1.088 57.487 56.400 -0.001 0.000 0.800 39 E CB -0.519 29.181 29.700 -0.000 0.000 0.746 39 E HN 0.633 nan 8.360 nan 0.000 0.452 40 N N 0.511 119.213 118.700 0.003 0.000 2.149 40 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 40 N C 1.901 177.416 175.510 0.009 0.000 1.019 40 N CA 1.394 54.448 53.050 0.006 0.000 0.857 40 N CB -0.547 37.945 38.487 0.009 0.000 0.997 40 N HN 0.273 nan 8.380 nan 0.000 0.426 41 G N 0.663 109.469 108.800 0.010 0.000 2.404 41 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 41 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 41 G C 1.687 176.588 174.900 0.002 0.000 1.174 41 G CA 1.116 46.226 45.100 0.016 0.000 0.780 41 G HN 0.426 nan 8.290 nan 0.000 0.537 42 A N 0.356 123.170 122.820 -0.009 0.000 1.908 42 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 42 A C 2.321 179.878 177.584 -0.045 0.000 1.181 42 A CA 2.424 54.444 52.037 -0.028 0.000 0.627 42 A CB -0.471 18.517 19.000 -0.020 0.000 0.818 42 A HN 0.441 nan 8.150 nan 0.000 0.445 43 Q N -0.085 119.698 119.800 -0.027 0.000 2.119 43 Q HA 0.034 4.374 4.340 -0.000 0.000 0.201 43 Q C 1.960 177.939 176.000 -0.035 0.000 0.972 43 Q CA 2.078 57.864 55.803 -0.029 0.000 0.847 43 Q CB -0.654 28.077 28.738 -0.011 0.000 0.903 43 Q HN 0.535 nan 8.270 nan 0.000 0.433 44 A N 0.151 122.963 122.820 -0.013 0.000 1.933 44 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 44 A C 2.124 179.690 177.584 -0.029 0.000 1.175 44 A CA 1.365 53.415 52.037 0.021 0.000 0.628 44 A CB -0.636 18.401 19.000 0.062 0.000 0.814 44 A HN 0.478 nan 8.150 nan 0.000 0.444 45 I N -0.564 119.925 120.570 -0.134 0.000 2.252 45 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 45 I C 2.642 178.390 176.117 -0.616 0.000 1.102 45 I CA 1.303 62.311 61.300 -0.486 0.000 1.385 45 I CB -0.248 37.583 38.000 -0.281 0.000 1.064 45 I HN 0.214 nan 8.210 nan 0.000 0.414 46 S N 0.410 115.937 115.700 -0.288 0.000 2.368 46 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 46 S C 1.597 176.096 174.600 -0.169 0.000 1.030 46 S CA 1.399 59.477 58.200 -0.204 0.000 0.999 46 S CB -0.320 62.824 63.200 -0.094 0.000 0.844 46 S HN 0.420 nan 8.310 nan 0.000 0.459 47 D N 0.560 120.891 120.400 -0.115 0.000 2.123 47 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 47 D C 1.736 178.049 176.300 0.023 0.000 0.992 47 D CA 1.223 55.207 54.000 -0.026 0.000 0.833 47 D CB -0.268 40.544 40.800 0.019 0.000 0.954 47 D HN 0.722 nan 8.370 nan 0.000 0.455 48 Y N -0.473 119.829 120.300 0.003 0.000 2.490 48 Y HA 0.257 4.807 4.550 -0.000 0.000 0.285 48 Y C 1.862 177.762 175.900 -0.001 0.000 1.117 48 Y CA 0.237 58.338 58.100 0.001 0.000 1.262 48 Y CB -0.734 37.725 38.460 -0.002 0.000 1.043 48 Y HN -0.108 nan 8.280 nan 0.000 0.553 49 L N 0.263 121.358 121.223 -0.213 0.000 2.209 49 L HA 0.200 4.540 4.340 -0.000 0.000 0.207 49 L C 2.059 178.918 176.870 -0.019 0.000 1.094 49 L CA 0.733 55.515 54.840 -0.097 0.000 0.790 49 L CB -0.855 41.052 42.059 -0.253 0.000 0.932 49 L HN 0.597 nan 8.230 nan 0.000 0.447 50 G N 0.477 109.261 108.800 -0.028 0.000 2.622 50 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.307 50 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.307 50 G C 0.858 175.767 174.900 0.016 0.000 1.226 50 G CA 0.488 45.591 45.100 0.006 0.000 0.997 50 G HN 0.405 nan 8.290 nan 0.000 0.551 51 A N -0.132 122.707 122.820 0.031 0.000 2.208 51 A HA 0.207 4.527 4.320 -0.000 0.000 0.209 51 A C 1.870 179.489 177.584 0.057 0.000 1.161 51 A CA 1.616 53.682 52.037 0.048 0.000 0.782 51 A CB -0.261 18.765 19.000 0.043 0.000 0.816 51 A HN 0.553 nan 8.150 nan 0.000 0.477 52 N N 0.080 118.799 118.700 0.032 0.000 2.461 52 N HA 0.166 4.906 4.740 -0.000 0.000 0.188 52 N C 0.771 176.257 175.510 -0.041 0.000 1.134 52 N CA 1.051 54.109 53.050 0.013 0.000 0.878 52 N CB 0.616 39.113 38.487 0.016 0.000 0.972 52 N HN 0.558 nan 8.380 nan 0.000 0.456 53 G N -0.485 108.292 108.800 -0.038 0.000 2.392 53 G HA2 0.328 4.288 3.960 -0.000 0.000 0.260 53 G HA3 0.328 4.288 3.960 -0.000 0.000 0.260 53 G C -1.708 173.163 174.900 -0.050 0.000 1.226 53 G CA -0.546 44.469 45.100 -0.142 0.000 0.913 53 G HN 0.065 nan 8.290 nan 0.000 0.483 54 K N -1.114 119.216 120.400 -0.116 0.000 2.587 54 K HA 0.577 4.897 4.320 -0.000 0.000 0.276 54 K C -0.816 175.722 176.600 -0.103 0.000 0.956 54 K CA -0.260 56.003 56.287 -0.041 0.000 0.857 54 K CB 1.757 34.338 32.500 0.136 0.000 1.431 54 K HN 1.163 nan 8.250 nan 0.000 0.420 55 G N 2.477 111.220 108.800 -0.095 0.000 2.400 55 G HA2 0.720 4.680 3.960 -0.000 0.000 0.333 55 G HA3 0.720 4.680 3.960 -0.000 0.000 0.333 55 G C -1.287 173.587 174.900 -0.044 0.000 1.143 55 G CA -0.658 44.383 45.100 -0.099 0.000 0.914 55 G HN 0.386 nan 8.290 nan 0.000 0.480 56 L N 1.033 122.235 121.223 -0.035 0.000 2.409 56 L HA 0.485 4.825 4.340 -0.000 0.000 0.262 56 L C -0.134 176.727 176.870 -0.014 0.000 0.992 56 L CA -0.888 53.943 54.840 -0.015 0.000 0.817 56 L CB 2.766 44.823 42.059 -0.003 0.000 1.350 56 L HN 0.543 nan 8.230 nan 0.000 0.411 57 M N 3.505 123.101 119.600 -0.008 0.000 2.188 57 M HA 0.456 4.936 4.480 -0.000 0.000 0.354 57 M C -1.509 174.787 176.300 -0.005 0.000 1.342 57 M CA -0.210 55.086 55.300 -0.006 0.000 1.117 57 M CB 0.864 33.462 32.600 -0.003 0.000 1.670 57 M HN 0.468 nan 8.290 nan 0.000 0.466 58 L N 5.867 127.086 121.223 -0.006 0.000 2.436 58 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 58 L C -1.655 175.211 176.870 -0.006 0.000 0.974 58 L CA -0.212 54.624 54.840 -0.007 0.000 0.826 58 L CB 2.092 44.145 42.059 -0.011 0.000 1.291 58 L HN 0.799 nan 8.230 nan 0.000 0.406 59 N N 3.116 121.812 118.700 -0.006 0.000 2.800 59 N HA 0.241 4.981 4.740 -0.000 0.000 0.240 59 N C 0.980 176.484 175.510 -0.009 0.000 1.096 59 N CA -0.078 52.969 53.050 -0.005 0.000 0.877 59 N CB 0.916 39.401 38.487 -0.004 0.000 1.138 59 N HN 0.542 nan 8.380 nan 0.000 0.509 60 V N 0.417 120.325 119.914 -0.010 0.000 2.527 60 V HA -0.228 3.892 4.120 -0.000 0.000 0.255 60 V C 1.930 178.015 176.094 -0.015 0.000 1.081 60 V CA 2.339 64.630 62.300 -0.015 0.000 1.092 60 V CB -1.398 30.416 31.823 -0.015 0.000 0.673 60 V HN 0.607 nan 8.190 nan 0.000 0.470 61 T N -0.309 114.238 114.554 -0.011 0.000 2.951 61 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 61 T C 0.689 175.384 174.700 -0.008 0.000 1.073 61 T CA 1.030 63.124 62.100 -0.010 0.000 1.134 61 T CB -0.551 68.311 68.868 -0.010 0.000 0.884 61 T HN 0.813 nan 8.240 nan 0.000 0.479 62 D N 0.329 120.725 120.400 -0.008 0.000 2.280 62 D HA 0.312 4.952 4.640 -0.000 0.000 0.236 62 D C -1.833 174.461 176.300 -0.010 0.000 1.082 62 D CA -2.487 51.510 54.000 -0.006 0.000 0.834 62 D CB 1.861 42.658 40.800 -0.005 0.000 1.100 62 D HN -0.013 nan 8.370 nan 0.000 0.486 63 P HA -0.091 nan 4.420 nan 0.000 0.215 63 P C 0.933 178.225 177.300 -0.012 0.000 1.153 63 P CA 1.292 64.384 63.100 -0.013 0.000 0.853 63 P CB 0.143 31.838 31.700 -0.008 0.000 0.788 64 A N -1.003 121.812 122.820 -0.008 0.000 2.125 64 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 64 A C 2.394 179.974 177.584 -0.008 0.000 1.156 64 A CA 1.903 53.936 52.037 -0.007 0.000 0.671 64 A CB -1.322 17.675 19.000 -0.004 0.000 0.794 64 A HN 0.204 nan 8.150 nan 0.000 0.459 65 S N -0.866 114.829 115.700 -0.009 0.000 2.427 65 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 65 S C 1.833 176.426 174.600 -0.011 0.000 1.047 65 S CA 0.590 58.785 58.200 -0.009 0.000 0.953 65 S CB -0.359 62.836 63.200 -0.008 0.000 0.824 65 S HN 0.493 nan 8.310 nan 0.000 0.502 66 I N 2.453 123.013 120.570 -0.017 0.000 2.142 66 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 66 I C 2.591 178.697 176.117 -0.019 0.000 1.078 66 I CA 1.902 63.189 61.300 -0.022 0.000 1.343 66 I CB -0.551 37.429 38.000 -0.034 0.000 1.046 66 I HN 0.553 nan 8.210 nan 0.000 0.405 67 E N 0.428 120.617 120.200 -0.018 0.000 2.110 67 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 67 E C 2.166 178.761 176.600 -0.008 0.000 0.988 67 E CA 1.625 58.016 56.400 -0.015 0.000 0.804 67 E CB -0.377 29.314 29.700 -0.014 0.000 0.745 67 E HN 0.336 nan 8.360 nan 0.000 0.458 68 S N 0.363 116.059 115.700 -0.007 0.000 2.355 68 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 68 S C 2.106 176.707 174.600 0.001 0.000 1.031 68 S CA 1.175 59.373 58.200 -0.003 0.000 0.993 68 S CB -0.267 62.931 63.200 -0.003 0.000 0.859 68 S HN 0.251 nan 8.310 nan 0.000 0.453 69 V N 2.217 122.131 119.914 -0.000 0.000 2.343 69 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 69 V C 2.435 178.537 176.094 0.012 0.000 1.051 69 V CA 1.760 64.064 62.300 0.005 0.000 1.036 69 V CB -0.701 31.120 31.823 -0.002 0.000 0.654 69 V HN 0.482 nan 8.190 nan 0.000 0.451 70 L N -0.121 121.104 121.223 0.004 0.000 2.131 70 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 70 L C 2.617 179.497 176.870 0.017 0.000 1.092 70 L CA 1.492 56.337 54.840 0.008 0.000 0.759 70 L CB -0.468 41.589 42.059 -0.004 0.000 0.903 70 L HN 0.382 nan 8.230 nan 0.000 0.435 71 E N 0.818 121.025 120.200 0.011 0.000 2.072 71 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 71 E C 2.074 178.684 176.600 0.017 0.000 0.982 71 E CA 1.401 57.807 56.400 0.010 0.000 0.803 71 E CB 0.071 29.773 29.700 0.002 0.000 0.755 71 E HN 0.242 nan 8.360 nan 0.000 0.453 72 K N -0.009 120.405 120.400 0.022 0.000 2.057 72 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 72 K C 2.244 178.884 176.600 0.068 0.000 1.049 72 K CA 1.568 57.873 56.287 0.030 0.000 0.931 72 K CB -0.256 32.264 32.500 0.034 0.000 0.714 72 K HN 0.225 nan 8.250 nan 0.000 0.440 73 I N 0.801 121.433 120.570 0.104 0.000 2.286 73 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 73 I C 2.360 178.576 176.117 0.167 0.000 1.115 73 I CA 1.206 62.627 61.300 0.202 0.000 1.392 73 I CB -0.253 37.822 38.000 0.126 0.000 1.065 73 I HN 0.145 nan 8.210 nan 0.000 0.418 74 R N 0.826 121.373 120.500 0.079 0.000 2.092 74 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 74 R C 2.321 178.631 176.300 0.018 0.000 1.119 74 R CA 1.422 57.551 56.100 0.050 0.000 0.970 74 R CB -0.361 29.954 30.300 0.026 0.000 0.864 74 R HN 0.340 nan 8.270 nan 0.000 0.440 75 A N 0.324 123.142 122.820 -0.002 0.000 2.167 75 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 75 A C 1.740 179.260 177.584 -0.107 0.000 1.151 75 A CA 0.986 52.998 52.037 -0.041 0.000 0.735 75 A CB 0.010 18.988 19.000 -0.035 0.000 0.802 75 A HN 0.343 nan 8.150 nan 0.000 0.467 76 E N -2.656 117.451 120.200 -0.156 0.000 2.391 76 E HA 0.195 4.545 4.350 -0.000 0.000 0.206 76 E C 0.757 176.908 176.600 -0.747 0.000 0.851 76 E CA 0.247 56.365 56.400 -0.470 0.000 1.059 76 E CB 0.292 29.647 29.700 -0.575 0.000 1.065 76 E HN 0.539 nan 8.360 nan 0.000 0.512 77 F N -0.915 119.027 119.950 -0.014 0.000 2.577 77 F HA 0.477 5.004 4.527 -0.000 0.000 0.282 77 F C 1.023 176.817 175.800 -0.010 0.000 0.957 77 F CA 0.247 58.240 58.000 -0.013 0.000 1.168 77 F CB 1.379 40.369 39.000 -0.016 0.000 0.958 77 F HN 0.146 nan 8.300 nan 0.000 0.702 78 G N 0.127 109.035 108.800 0.180 0.000 2.278 78 G HA2 0.058 4.018 3.960 -0.000 0.000 0.265 78 G HA3 0.058 4.018 3.960 -0.000 0.000 0.265 78 G C -1.517 173.433 174.900 0.082 0.000 1.329 78 G CA -1.051 44.107 45.100 0.097 0.000 1.017 78 G HN -0.147 nan 8.290 nan 0.000 0.472 79 E N -0.311 119.921 120.200 0.054 0.000 2.349 79 E HA 0.474 4.824 4.350 -0.000 0.000 0.265 79 E C 0.275 176.894 176.600 0.030 0.000 1.064 79 E CA -0.465 55.958 56.400 0.038 0.000 0.886 79 E CB 1.888 31.605 29.700 0.029 0.000 1.036 79 E HN 0.434 nan 8.360 nan 0.000 0.413 80 V N 3.402 123.325 119.914 0.015 0.000 2.508 80 V HA -0.024 4.096 4.120 -0.000 0.000 0.281 80 V C 1.063 177.162 176.094 0.008 0.000 1.041 80 V CA 0.327 62.625 62.300 -0.003 0.000 1.016 80 V CB 0.701 32.514 31.823 -0.017 0.000 0.984 80 V HN 0.600 nan 8.190 nan 0.000 0.478 81 D N 3.556 123.962 120.400 0.009 0.000 2.324 81 D HA 0.240 4.880 4.640 -0.000 0.000 0.212 81 D C 0.345 176.663 176.300 0.029 0.000 0.984 81 D CA 0.901 54.931 54.000 0.050 0.000 0.885 81 D CB 0.950 41.800 40.800 0.084 0.000 0.996 81 D HN 0.405 nan 8.370 nan 0.000 0.505 82 I N 1.817 122.371 120.570 -0.026 0.000 2.447 82 I HA 0.222 4.391 4.170 -0.000 0.000 0.287 82 I C -1.132 174.944 176.117 -0.069 0.000 1.023 82 I CA -0.874 60.391 61.300 -0.058 0.000 1.083 82 I CB 2.593 40.513 38.000 -0.134 0.000 1.245 82 I HN -0.199 nan 8.210 nan 0.000 0.434 83 L N 8.533 129.726 121.223 -0.050 0.000 2.325 83 L HA 0.640 4.980 4.340 -0.000 0.000 0.281 83 L C -1.078 175.769 176.870 -0.039 0.000 1.004 83 L CA -0.398 54.416 54.840 -0.043 0.000 0.823 83 L CB 1.695 43.738 42.059 -0.026 0.000 1.236 83 L HN 0.320 nan 8.230 nan 0.000 0.415 84 V N 5.385 125.273 119.914 -0.042 0.000 2.376 84 V HA 0.478 4.597 4.120 -0.000 0.000 0.287 84 V C -0.418 175.664 176.094 -0.021 0.000 1.015 84 V CA -0.755 61.526 62.300 -0.032 0.000 0.834 84 V CB 1.364 33.161 31.823 -0.042 0.000 1.001 84 V HN 0.738 nan 8.190 nan 0.000 0.428 85 N N 3.995 122.689 118.700 -0.009 0.000 2.420 85 N HA 0.245 4.985 4.740 -0.000 0.000 0.249 85 N C -0.603 174.904 175.510 -0.006 0.000 1.033 85 N CA -0.167 52.880 53.050 -0.004 0.000 0.944 85 N CB 1.377 39.870 38.487 0.010 0.000 1.113 85 N HN 0.633 nan 8.380 nan 0.000 0.502 86 N N 1.008 119.703 118.700 -0.008 0.000 2.392 86 N HA 0.424 5.164 4.740 -0.000 0.000 0.283 86 N C -0.421 175.083 175.510 -0.010 0.000 1.003 86 N CA -0.514 52.531 53.050 -0.010 0.000 0.892 86 N CB 1.347 39.829 38.487 -0.009 0.000 1.193 86 N HN 0.516 nan 8.380 nan 0.000 0.487 93 N N -1.159 117.611 118.700 0.117 0.000 3.171 93 N HA 0.345 5.085 4.740 -0.000 0.000 0.239 93 N C -1.693 173.866 175.510 0.081 0.000 1.275 93 N CA -0.517 52.585 53.050 0.086 0.000 0.920 93 N CB 1.459 39.994 38.487 0.080 0.000 1.554 93 N HN 0.524 nan 8.380 nan 0.000 0.504 94 L N 3.086 124.347 121.223 0.063 0.000 2.410 94 L HA 0.267 4.607 4.340 -0.000 0.000 0.273 94 L C 1.781 178.688 176.870 0.062 0.000 1.152 94 L CA -0.241 54.633 54.840 0.057 0.000 0.855 94 L CB 0.494 42.578 42.059 0.041 0.000 1.129 94 L HN 0.635 nan 8.230 nan 0.000 0.463 95 L N 3.148 124.412 121.223 0.070 0.000 2.079 95 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 95 L C 1.943 178.833 176.870 0.034 0.000 1.081 95 L CA 1.296 56.184 54.840 0.079 0.000 0.752 95 L CB -0.215 41.896 42.059 0.087 0.000 0.896 95 L HN 0.736 nan 8.230 nan 0.000 0.433 96 M N -0.880 118.730 119.600 0.017 0.000 2.682 96 M HA -0.044 4.436 4.480 -0.000 0.000 0.235 96 M C 1.353 177.653 176.300 -0.001 0.000 1.114 96 M CA 1.126 56.423 55.300 -0.006 0.000 1.053 96 M CB -0.539 32.057 32.600 -0.006 0.000 1.599 96 M HN 0.238 nan 8.290 nan 0.000 0.520 97 R N -1.143 119.366 120.500 0.015 0.000 2.487 97 R HA 0.347 4.687 4.340 -0.000 0.000 0.272 97 R C 0.180 176.496 176.300 0.026 0.000 0.928 97 R CA -0.084 56.026 56.100 0.017 0.000 1.077 97 R CB 0.795 31.109 30.300 0.023 0.000 1.265 97 R HN 0.315 nan 8.270 nan 0.000 0.537 98 M N 1.695 121.318 119.600 0.040 0.000 2.238 98 M HA 0.111 4.590 4.480 -0.000 0.000 0.347 98 M C -0.112 176.212 176.300 0.041 0.000 1.173 98 M CA 0.661 55.998 55.300 0.062 0.000 1.147 98 M CB 0.630 33.308 32.600 0.129 0.000 1.547 98 M HN -0.300 nan 8.290 nan 0.000 0.455 99 K N 1.163 121.591 120.400 0.047 0.000 2.090 99 K HA 0.156 4.476 4.320 -0.000 0.000 0.249 99 K C 0.421 177.057 176.600 0.061 0.000 0.995 99 K CA -0.643 55.663 56.287 0.031 0.000 0.914 99 K CB 0.721 33.237 32.500 0.026 0.000 1.057 99 K HN 0.469 nan 8.250 nan 0.000 0.462 100 D N 1.139 121.560 120.400 0.035 0.000 2.265 100 D HA -0.172 4.468 4.640 -0.000 0.000 0.208 100 D C 1.425 177.793 176.300 0.114 0.000 0.977 100 D CA 1.115 55.156 54.000 0.069 0.000 0.871 100 D CB 0.242 41.052 40.800 0.016 0.000 0.925 100 D HN 0.578 nan 8.370 nan 0.000 0.485 101 E N 1.562 121.804 120.200 0.070 0.000 2.005 101 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 101 E C 1.931 178.565 176.600 0.057 0.000 1.010 101 E CA 1.661 58.093 56.400 0.053 0.000 0.825 101 E CB -0.243 29.477 29.700 0.033 0.000 0.769 101 E HN 0.324 nan 8.360 nan 0.000 0.456 102 E N -0.377 119.856 120.200 0.055 0.000 2.118 102 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 102 E C 1.986 178.591 176.600 0.008 0.000 0.992 102 E CA 1.263 57.675 56.400 0.020 0.000 0.804 102 E CB -0.530 29.181 29.700 0.019 0.000 0.741 102 E HN 0.599 nan 8.360 nan 0.000 0.458 103 W N 1.783 123.030 121.300 -0.087 0.000 2.355 103 W HA -0.189 4.471 4.660 -0.000 0.000 0.309 103 W C 1.468 177.931 176.519 -0.093 0.000 1.206 103 W CA 1.660 58.945 57.345 -0.099 0.000 1.284 103 W CB -0.488 28.930 29.460 -0.071 0.000 1.145 103 W HN 0.135 nan 8.180 nan 0.000 0.502 104 N N 1.060 119.827 118.700 0.112 0.000 2.142 104 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 104 N C 1.053 176.501 175.510 -0.103 0.000 1.023 104 N CA 1.972 55.027 53.050 0.009 0.000 0.852 104 N CB -0.972 37.568 38.487 0.088 0.000 0.998 104 N HN 0.130 nan 8.380 nan 0.000 0.424 105 D N 1.008 121.361 120.400 -0.079 0.000 2.123 105 D HA -0.058 4.582 4.640 -0.000 0.000 0.196 105 D C 2.036 178.246 176.300 -0.150 0.000 0.992 105 D CA 0.619 54.567 54.000 -0.088 0.000 0.833 105 D CB -0.192 40.575 40.800 -0.055 0.000 0.954 105 D HN 0.284 nan 8.370 nan 0.000 0.455 106 I N 0.359 120.772 120.570 -0.261 0.000 2.286 106 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 106 I C 1.945 177.870 176.117 -0.319 0.000 1.104 106 I CA 0.418 61.512 61.300 -0.343 0.000 1.397 106 I CB -0.053 37.576 38.000 -0.619 0.000 1.072 106 I HN 0.021 nan 8.210 nan 0.000 0.417 107 I N 0.787 121.114 120.570 -0.406 0.000 2.286 107 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 107 I C 2.475 178.473 176.117 -0.198 0.000 1.115 107 I CA 1.645 62.737 61.300 -0.346 0.000 1.392 107 I CB -1.081 36.694 38.000 -0.375 0.000 1.065 107 I HN 0.386 nan 8.210 nan 0.000 0.418 108 E N 0.236 120.345 120.200 -0.151 0.000 2.112 108 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 108 E C 2.046 178.604 176.600 -0.070 0.000 0.979 108 E CA 1.343 57.690 56.400 -0.089 0.000 0.814 108 E CB 0.261 29.925 29.700 -0.059 0.000 0.762 108 E HN 0.371 nan 8.360 nan 0.000 0.460 109 T N 0.535 115.046 114.554 -0.072 0.000 2.732 109 T HA -0.037 4.313 4.350 -0.000 0.000 0.261 109 T C 1.423 176.105 174.700 -0.030 0.000 1.040 109 T CA 1.286 63.363 62.100 -0.038 0.000 1.145 109 T CB -0.223 68.634 68.868 -0.018 0.000 0.866 109 T HN 0.243 nan 8.240 nan 0.000 0.427 110 N N 0.062 118.740 118.700 -0.036 0.000 2.373 110 N HA 0.174 4.914 4.740 -0.000 0.000 0.181 110 N C 1.239 176.720 175.510 -0.047 0.000 1.082 110 N CA 0.145 53.186 53.050 -0.014 0.000 0.885 110 N CB 0.310 38.824 38.487 0.044 0.000 0.977 110 N HN 0.123 nan 8.380 nan 0.000 0.462 111 L N -0.413 120.755 121.223 -0.092 0.000 2.675 111 L HA 0.284 4.624 4.340 -0.000 0.000 0.178 111 L C 1.853 178.631 176.870 -0.153 0.000 1.135 111 L CA 1.111 55.876 54.840 -0.126 0.000 0.855 111 L CB -0.489 41.477 42.059 -0.156 0.000 1.235 111 L HN -0.224 nan 8.230 nan 0.000 0.499 112 S N 0.108 115.733 115.700 -0.126 0.000 2.400 112 S HA -0.181 4.288 4.470 -0.000 0.000 0.232 112 S C 2.012 176.614 174.600 0.003 0.000 1.025 112 S CA 1.508 59.670 58.200 -0.064 0.000 0.993 112 S CB -0.579 62.595 63.200 -0.044 0.000 0.808 112 S HN 0.735 nan 8.310 nan 0.000 0.478 113 S N 1.380 117.061 115.700 -0.031 0.000 2.382 113 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 113 S C 1.847 176.424 174.600 -0.038 0.000 1.027 113 S CA 1.086 59.270 58.200 -0.027 0.000 0.991 113 S CB -0.713 62.471 63.200 -0.026 0.000 0.823 113 S HN 0.296 nan 8.310 nan 0.000 0.469 114 V N 1.268 121.152 119.914 -0.049 0.000 2.427 114 V HA -0.067 4.053 4.120 -0.000 0.000 0.248 114 V C 2.134 178.202 176.094 -0.043 0.000 1.051 114 V CA 1.923 64.208 62.300 -0.026 0.000 1.048 114 V CB -1.072 30.752 31.823 0.001 0.000 0.666 114 V HN 0.599 nan 8.190 nan 0.000 0.456 115 F N 1.548 121.282 119.950 -0.360 0.000 2.134 115 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 115 F C 2.521 178.256 175.800 -0.108 0.000 1.097 115 F CA 1.664 59.417 58.000 -0.411 0.000 1.264 115 F CB -0.352 38.303 39.000 -0.574 0.000 1.001 115 F HN -0.037 nan 8.300 nan 0.000 0.479 116 R N 0.207 120.514 120.500 -0.323 0.000 2.092 116 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 116 R C 2.389 178.545 176.300 -0.240 0.000 1.119 116 R CA 1.610 57.493 56.100 -0.361 0.000 0.970 116 R CB -0.671 29.547 30.300 -0.136 0.000 0.864 116 R HN 0.382 nan 8.270 nan 0.000 0.440 117 L N 0.200 121.342 121.223 -0.135 0.000 2.072 117 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 117 L C 2.322 179.150 176.870 -0.071 0.000 1.079 117 L CA 1.143 55.934 54.840 -0.082 0.000 0.752 117 L CB -0.214 41.819 42.059 -0.042 0.000 0.906 117 L HN 0.155 nan 8.230 nan 0.000 0.436 118 S N -0.405 115.270 115.700 -0.041 0.000 2.368 118 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 118 S C 1.912 176.483 174.600 -0.049 0.000 1.030 118 S CA 1.405 59.611 58.200 0.010 0.000 0.999 118 S CB -0.155 63.143 63.200 0.162 0.000 0.844 118 S HN 0.292 nan 8.310 nan 0.000 0.459 119 K N 1.276 121.581 120.400 -0.159 0.000 2.057 119 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 119 K C 2.146 178.670 176.600 -0.127 0.000 1.049 119 K CA 1.113 57.283 56.287 -0.196 0.000 0.931 119 K CB -0.293 31.942 32.500 -0.442 0.000 0.714 119 K HN 0.314 nan 8.250 nan 0.000 0.440 120 A N 0.414 123.161 122.820 -0.123 0.000 2.015 120 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 120 A C 1.940 179.495 177.584 -0.048 0.000 1.163 120 A CA 1.559 53.549 52.037 -0.079 0.000 0.646 120 A CB -0.271 18.684 19.000 -0.074 0.000 0.806 120 A HN 0.293 nan 8.150 nan 0.000 0.448 121 V N -5.086 114.803 119.914 -0.042 0.000 3.661 121 V HA 0.116 4.236 4.120 -0.000 0.000 0.271 121 V C 1.865 177.949 176.094 -0.018 0.000 1.315 121 V CA 0.532 62.818 62.300 -0.025 0.000 1.072 121 V CB -0.280 31.530 31.823 -0.021 0.000 0.830 121 V HN 0.261 nan 8.190 nan 0.000 0.443 122 M N 0.947 120.534 119.600 -0.023 0.000 2.086 122 M HA -0.079 4.401 4.480 -0.000 0.000 0.261 122 M C 2.322 178.616 176.300 -0.010 0.000 1.067 122 M CA 2.180 57.470 55.300 -0.016 0.000 1.116 122 M CB -1.087 31.503 32.600 -0.016 0.000 1.348 122 M HN 0.499 nan 8.290 nan 0.000 0.407 123 R N 0.027 120.520 120.500 -0.011 0.000 2.112 123 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 123 R C 2.106 178.407 176.300 0.002 0.000 1.137 123 R CA 2.313 58.410 56.100 -0.005 0.000 0.944 123 R CB -0.339 29.956 30.300 -0.007 0.000 0.857 123 R HN 0.349 nan 8.270 nan 0.000 0.435 124 A N 0.720 123.542 122.820 0.003 0.000 1.865 124 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 124 A C 2.302 179.897 177.584 0.019 0.000 1.191 124 A CA 1.881 53.925 52.037 0.011 0.000 0.623 124 A CB -0.573 18.434 19.000 0.012 0.000 0.826 124 A HN 0.424 nan 8.150 nan 0.000 0.444 125 M N -0.992 118.618 119.600 0.016 0.000 2.106 125 M HA -0.228 4.252 4.480 -0.000 0.000 0.259 125 M C 2.411 178.725 176.300 0.024 0.000 1.068 125 M CA 1.832 57.147 55.300 0.024 0.000 1.100 125 M CB -0.512 32.091 32.600 0.004 0.000 1.351 125 M HN 0.421 nan 8.290 nan 0.000 0.404 126 M N -0.329 119.277 119.600 0.011 0.000 2.117 126 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 126 M C 1.983 178.293 176.300 0.017 0.000 1.065 126 M CA 1.753 57.059 55.300 0.009 0.000 1.114 126 M CB -0.852 31.750 32.600 0.003 0.000 1.361 126 M HN 0.237 nan 8.290 nan 0.000 0.408 127 K N 0.472 120.882 120.400 0.017 0.000 2.097 127 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 127 K C 1.796 178.412 176.600 0.027 0.000 1.050 127 K CA 1.040 57.338 56.287 0.018 0.000 0.938 127 K CB -0.004 32.505 32.500 0.015 0.000 0.718 127 K HN 0.332 nan 8.250 nan 0.000 0.442 128 K N 0.222 120.644 120.400 0.037 0.000 2.459 128 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 128 K C -0.098 176.546 176.600 0.073 0.000 1.030 128 K CA 0.031 56.348 56.287 0.051 0.000 1.026 128 K CB 0.396 32.934 32.500 0.063 0.000 0.809 128 K HN 0.019 nan 8.250 nan 0.000 0.504 129 R N 0.887 121.425 120.500 0.062 0.000 3.758 129 R HA -0.197 4.143 4.340 -0.000 0.000 0.299 129 R C -0.613 175.757 176.300 0.117 0.000 1.182 129 R CA 0.878 57.017 56.100 0.064 0.000 0.809 129 R CB -2.739 27.595 30.300 0.056 0.000 1.249 129 R HN 0.487 nan 8.270 nan 0.000 0.497 130 H N -1.302 117.771 119.070 0.006 0.000 3.086 130 H HA 0.561 5.117 4.556 -0.000 0.000 0.353 130 H C -0.382 174.950 175.328 0.006 0.000 1.134 130 H CA 0.518 56.571 56.048 0.008 0.000 1.248 130 H CB 2.214 31.985 29.762 0.014 0.000 1.878 130 H HN 0.328 nan 8.280 nan 0.000 0.527 131 G N 3.385 111.986 108.800 -0.332 0.000 2.519 131 G HA2 0.403 4.363 3.960 -0.000 0.000 0.292 131 G HA3 0.403 4.363 3.960 -0.000 0.000 0.292 131 G C -1.860 172.928 174.900 -0.188 0.000 1.507 131 G CA -0.840 44.177 45.100 -0.137 0.000 0.806 131 G HN 0.429 nan 8.290 nan 0.000 0.523 132 R N 0.191 120.640 120.500 -0.085 0.000 2.538 132 R HA 0.531 4.871 4.340 -0.000 0.000 0.292 132 R C -1.270 175.000 176.300 -0.049 0.000 1.008 132 R CA -0.681 55.374 56.100 -0.074 0.000 0.896 132 R CB 2.089 32.367 30.300 -0.036 0.000 1.187 132 R HN 0.500 nan 8.270 nan 0.000 0.440 133 I N 4.915 125.456 120.570 -0.049 0.000 2.439 133 I HA 0.453 4.623 4.170 -0.000 0.000 0.283 133 I C -0.370 175.732 176.117 -0.025 0.000 1.023 133 I CA -0.535 60.748 61.300 -0.028 0.000 1.100 133 I CB 1.714 39.704 38.000 -0.016 0.000 1.238 133 I HN 0.383 nan 8.210 nan 0.000 0.445 134 I N 5.263 125.821 120.570 -0.018 0.000 2.436 134 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 134 I C -0.352 175.762 176.117 -0.004 0.000 1.010 134 I CA -0.369 60.922 61.300 -0.015 0.000 1.098 134 I CB 2.291 40.281 38.000 -0.018 0.000 1.266 134 I HN 0.411 nan 8.210 nan 0.000 0.434 135 T N 6.467 121.022 114.554 0.002 0.000 2.797 135 T HA 0.560 4.910 4.350 -0.000 0.000 0.279 135 T C -0.316 174.379 174.700 -0.009 0.000 0.991 135 T CA -0.383 61.722 62.100 0.008 0.000 0.979 135 T CB 1.447 70.336 68.868 0.036 0.000 0.943 135 T HN 0.118 nan 8.240 nan 0.000 0.444 136 I N 3.026 123.589 120.570 -0.013 0.000 2.331 136 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 136 I C 1.113 177.212 176.117 -0.030 0.000 0.998 136 I CA 0.006 61.292 61.300 -0.025 0.000 1.267 136 I CB 1.040 39.027 38.000 -0.022 0.000 1.386 136 I HN 0.755 nan 8.210 nan 0.000 0.476 150 N N -0.060 118.734 118.700 0.157 0.000 2.571 150 N HA -0.014 4.726 4.740 -0.000 0.000 0.189 150 N C 0.821 176.265 175.510 -0.109 0.000 1.154 150 N CA 1.370 54.461 53.050 0.069 0.000 0.907 150 N CB -0.455 38.056 38.487 0.040 0.000 0.977 150 N HN 0.600 nan 8.380 nan 0.000 0.449 151 Y N 0.051 120.334 120.300 -0.029 0.000 2.442 151 Y HA 0.478 5.028 4.550 -0.000 0.000 0.250 151 Y C 2.403 178.263 175.900 -0.068 0.000 1.113 151 Y CA -0.008 58.046 58.100 -0.077 0.000 1.273 151 Y CB 0.100 38.527 38.460 -0.056 0.000 1.138 151 Y HN 0.097 nan 8.280 nan 0.000 0.522 152 A N 0.719 123.606 122.820 0.112 0.000 1.927 152 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 152 A C 2.405 180.011 177.584 0.037 0.000 1.185 152 A CA 2.304 54.386 52.037 0.074 0.000 0.639 152 A CB -1.058 17.991 19.000 0.082 0.000 0.820 152 A HN 0.399 nan 8.150 nan 0.000 0.451 153 A N -0.513 122.306 122.820 -0.001 0.000 1.898 153 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 153 A C 2.523 180.053 177.584 -0.089 0.000 1.181 153 A CA 2.042 54.062 52.037 -0.029 0.000 0.620 153 A CB -1.005 17.961 19.000 -0.056 0.000 0.819 153 A HN 1.104 nan 8.150 nan 0.000 0.442 154 A N -0.285 122.441 122.820 -0.156 0.000 1.898 154 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 154 A C 2.147 179.712 177.584 -0.032 0.000 1.181 154 A CA 1.940 53.900 52.037 -0.128 0.000 0.620 154 A CB -0.445 18.464 19.000 -0.151 0.000 0.819 154 A HN 0.533 nan 8.150 nan 0.000 0.442 155 K N -0.371 120.036 120.400 0.012 0.000 2.026 155 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 155 K C 2.155 178.768 176.600 0.023 0.000 1.048 155 K CA 1.227 57.529 56.287 0.025 0.000 0.929 155 K CB -0.309 32.212 32.500 0.035 0.000 0.713 155 K HN 0.362 nan 8.250 nan 0.000 0.439 156 A N 0.534 123.369 122.820 0.025 0.000 1.930 156 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 156 A C 2.302 179.907 177.584 0.036 0.000 1.175 156 A CA 1.711 53.767 52.037 0.033 0.000 0.627 156 A CB -0.960 18.063 19.000 0.037 0.000 0.815 156 A HN 0.545 nan 8.150 nan 0.000 0.443 157 G N -0.296 108.517 108.800 0.022 0.000 2.422 157 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.218 157 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.218 157 G C 1.454 176.396 174.900 0.071 0.000 1.140 157 G CA 1.112 46.229 45.100 0.029 0.000 0.775 157 G HN 0.454 nan 8.290 nan 0.000 0.545 158 L N 0.716 121.974 121.223 0.057 0.000 2.046 158 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 158 L C 2.630 179.584 176.870 0.141 0.000 1.077 158 L CA 1.372 56.275 54.840 0.105 0.000 0.747 158 L CB -0.343 41.749 42.059 0.056 0.000 0.896 158 L HN 0.246 nan 8.230 nan 0.000 0.432 159 I N -0.778 119.838 120.570 0.077 0.000 2.315 159 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 159 I C 2.414 178.563 176.117 0.052 0.000 1.117 159 I CA 1.166 62.496 61.300 0.049 0.000 1.404 159 I CB -0.987 37.030 38.000 0.027 0.000 1.071 159 I HN 0.414 nan 8.210 nan 0.000 0.419 160 G N 0.678 109.520 108.800 0.070 0.000 2.402 160 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 160 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 160 G C 1.589 176.536 174.900 0.078 0.000 1.162 160 G CA 0.403 45.540 45.100 0.060 0.000 0.777 160 G HN 0.341 nan 8.290 nan 0.000 0.539 161 F N 2.249 122.195 119.950 -0.006 0.000 2.134 161 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 161 F C 2.805 178.612 175.800 0.012 0.000 1.097 161 F CA 1.763 59.766 58.000 0.004 0.000 1.264 161 F CB -0.317 38.692 39.000 0.014 0.000 1.001 161 F HN 0.141 nan 8.300 nan 0.000 0.479 162 S N 0.434 116.071 115.700 -0.105 0.000 2.368 162 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 162 S C 1.915 176.396 174.600 -0.198 0.000 1.030 162 S CA 1.463 59.546 58.200 -0.196 0.000 0.999 162 S CB -0.301 62.880 63.200 -0.031 0.000 0.844 162 S HN 0.392 nan 8.310 nan 0.000 0.459 163 K N 0.861 121.190 120.400 -0.119 0.000 2.097 163 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 163 K C 2.527 179.050 176.600 -0.128 0.000 1.049 163 K CA 1.243 57.470 56.287 -0.100 0.000 0.933 163 K CB -0.284 32.184 32.500 -0.054 0.000 0.717 163 K HN 0.208 nan 8.250 nan 0.000 0.442 164 S N 1.068 116.676 115.700 -0.153 0.000 2.355 164 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 164 S C 1.898 176.375 174.600 -0.206 0.000 1.031 164 S CA 0.789 58.901 58.200 -0.147 0.000 0.993 164 S CB -0.143 62.991 63.200 -0.110 0.000 0.859 164 S HN 0.221 nan 8.310 nan 0.000 0.453 165 L N 1.832 122.832 121.223 -0.371 0.000 2.093 165 L HA 0.156 4.496 4.340 -0.000 0.000 0.208 165 L C 2.419 179.159 176.870 -0.217 0.000 1.085 165 L CA 1.911 56.534 54.840 -0.361 0.000 0.755 165 L CB -1.097 40.580 42.059 -0.637 0.000 0.904 165 L HN 0.314 nan 8.230 nan 0.000 0.435 166 A N -0.155 122.544 122.820 -0.202 0.000 1.883 166 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 166 A C 2.418 179.932 177.584 -0.116 0.000 1.186 166 A CA 2.030 53.981 52.037 -0.144 0.000 0.624 166 A CB -0.586 18.336 19.000 -0.130 0.000 0.822 166 A HN 0.519 nan 8.150 nan 0.000 0.444 167 R N -0.881 119.555 120.500 -0.108 0.000 2.148 167 R HA -0.088 4.252 4.340 -0.000 0.000 0.227 167 R C 2.196 178.455 176.300 -0.070 0.000 1.103 167 R CA 1.250 57.300 56.100 -0.083 0.000 0.983 167 R CB -0.193 30.066 30.300 -0.070 0.000 0.874 167 R HN 0.792 nan 8.270 nan 0.000 0.451 168 E N 0.764 120.918 120.200 -0.076 0.000 2.107 168 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 168 E C 1.485 178.056 176.600 -0.048 0.000 0.982 168 E CA 1.307 57.674 56.400 -0.055 0.000 0.809 168 E CB 0.386 30.054 29.700 -0.054 0.000 0.756 168 E HN 0.260 nan 8.360 nan 0.000 0.459 169 V N -2.818 117.058 119.914 -0.063 0.000 3.578 169 V HA 0.445 4.565 4.120 -0.000 0.000 0.290 169 V C 1.733 177.794 176.094 -0.056 0.000 1.376 169 V CA 0.530 62.798 62.300 -0.053 0.000 1.083 169 V CB 0.355 32.144 31.823 -0.056 0.000 0.911 169 V HN 0.240 nan 8.190 nan 0.000 0.433 170 A N 2.228 125.010 122.820 -0.063 0.000 1.940 170 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 170 A C 2.467 180.028 177.584 -0.039 0.000 1.176 170 A CA 2.405 54.403 52.037 -0.065 0.000 0.631 170 A CB -0.908 18.044 19.000 -0.080 0.000 0.814 170 A HN 1.041 nan 8.150 nan 0.000 0.446 171 S N -0.949 114.736 115.700 -0.026 0.000 2.507 171 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 171 S C 1.471 176.069 174.600 -0.003 0.000 0.988 171 S CA 0.702 58.897 58.200 -0.008 0.000 0.944 171 S CB -0.183 63.014 63.200 -0.004 0.000 0.762 171 S HN 0.494 nan 8.310 nan 0.000 0.526 172 R N 0.895 121.387 120.500 -0.012 0.000 2.334 172 R HA 0.314 4.654 4.340 -0.000 0.000 0.216 172 R C 1.408 177.703 176.300 -0.008 0.000 0.905 172 R CA 0.447 56.544 56.100 -0.005 0.000 1.064 172 R CB -0.668 29.627 30.300 -0.008 0.000 1.046 172 R HN 0.612 nan 8.270 nan 0.000 0.508 173 G N 1.509 110.296 108.800 -0.023 0.000 2.132 173 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.228 173 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.228 173 G C -0.005 174.816 174.900 -0.130 0.000 1.000 173 G CA -0.200 44.873 45.100 -0.046 0.000 0.693 173 G HN 0.269 nan 8.290 nan 0.000 0.515 174 I N 1.577 122.082 120.570 -0.109 0.000 2.404 174 I HA 0.545 4.715 4.170 -0.000 0.000 0.293 174 I C 0.621 176.664 176.117 -0.123 0.000 0.992 174 I CA -0.467 60.754 61.300 -0.133 0.000 1.149 174 I CB 2.119 40.066 38.000 -0.088 0.000 1.315 174 I HN 0.245 nan 8.210 nan 0.000 0.446 175 T N 2.944 117.416 114.554 -0.137 0.000 2.855 175 T HA 0.735 5.085 4.350 -0.000 0.000 0.281 175 T C -0.620 174.020 174.700 -0.100 0.000 1.007 175 T CA -0.719 61.311 62.100 -0.117 0.000 1.009 175 T CB 1.866 70.662 68.868 -0.120 0.000 0.983 175 T HN 0.221 nan 8.240 nan 0.000 0.455 176 V N 4.010 123.867 119.914 -0.096 0.000 2.443 176 V HA 0.559 4.679 4.120 -0.000 0.000 0.293 176 V C -0.627 175.422 176.094 -0.074 0.000 1.021 176 V CA -0.859 61.391 62.300 -0.084 0.000 0.848 176 V CB 1.202 32.959 31.823 -0.110 0.000 0.998 176 V HN 0.947 nan 8.190 nan 0.000 0.424 177 N N 2.505 121.173 118.700 -0.054 0.000 2.509 177 N HA 0.758 5.498 4.740 -0.000 0.000 0.280 177 N C -1.435 174.056 175.510 -0.033 0.000 1.306 177 N CA -0.456 52.567 53.050 -0.045 0.000 0.782 177 N CB 2.766 41.229 38.487 -0.041 0.000 1.493 177 N HN 0.333 nan 8.380 nan 0.000 0.498 178 V N 0.978 120.867 119.914 -0.041 0.000 2.656 178 V HA 0.451 4.571 4.120 -0.000 0.000 0.307 178 V C -0.435 175.614 176.094 -0.074 0.000 1.051 178 V CA -0.751 61.520 62.300 -0.049 0.000 0.893 178 V CB 2.186 33.975 31.823 -0.056 0.000 0.999 178 V HN 0.337 nan 8.190 nan 0.000 0.426 179 V N 3.510 123.385 119.914 -0.065 0.000 2.384 179 V HA 0.723 4.843 4.120 -0.000 0.000 0.287 179 V C 0.325 176.358 176.094 -0.102 0.000 1.020 179 V CA -0.447 61.810 62.300 -0.072 0.000 0.850 179 V CB 1.686 33.494 31.823 -0.025 0.000 0.987 179 V HN 0.990 nan 8.190 nan 0.000 0.436 180 A N 8.236 130.955 122.820 -0.168 0.000 2.412 180 A HA 0.746 5.066 4.320 -0.000 0.000 0.334 180 A C -2.338 175.203 177.584 -0.072 0.000 1.419 180 A CA -1.541 50.404 52.037 -0.153 0.000 0.930 180 A CB 0.349 19.178 19.000 -0.286 0.000 1.149 180 A HN 0.586 nan 8.150 nan 0.000 0.515 181 P HA 0.297 nan 4.420 nan 0.000 0.274 181 P C 0.551 177.806 177.300 -0.074 0.000 1.237 181 P CA 0.234 63.308 63.100 -0.042 0.000 0.793 181 P CB 1.639 33.315 31.700 -0.040 0.000 0.977 182 G N 0.979 109.736 108.800 -0.072 0.000 3.329 182 G HA2 0.317 4.277 3.960 -0.000 0.000 0.180 182 G HA3 0.317 4.277 3.960 -0.000 0.000 0.180 182 G C -0.823 173.936 174.900 -0.235 0.000 1.640 182 G CA -0.426 44.570 45.100 -0.174 0.000 1.018 182 G HN 0.343 nan 8.290 nan 0.000 0.581 183 F N 1.383 121.336 119.950 0.004 0.000 2.438 183 F HA 0.410 4.937 4.527 -0.000 0.000 0.360 183 F C 0.269 176.066 175.800 -0.005 0.000 1.118 183 F CA -0.538 57.460 58.000 -0.004 0.000 1.164 183 F CB 0.870 39.868 39.000 -0.004 0.000 1.131 183 F HN -0.131 nan 8.300 nan 0.000 0.527 184 I N 2.371 123.035 120.570 0.158 0.000 2.460 184 I HA 0.203 4.373 4.170 -0.000 0.000 0.298 184 I C 0.118 176.283 176.117 0.081 0.000 0.989 184 I CA -1.103 60.249 61.300 0.087 0.000 1.173 184 I CB 1.515 39.537 38.000 0.037 0.000 1.338 184 I HN 0.411 nan 8.210 nan 0.000 0.456 185 E N 4.061 124.291 120.200 0.051 0.000 2.290 185 E HA 0.376 4.726 4.350 -0.000 0.000 0.277 185 E C -0.331 176.280 176.600 0.019 0.000 1.035 185 E CA 0.065 56.484 56.400 0.031 0.000 0.873 185 E CB 0.582 30.292 29.700 0.017 0.000 1.029 185 E HN 0.798 nan 8.360 nan 0.000 0.419 186 T N 0.511 115.075 114.554 0.017 0.000 2.647 186 T HA 0.285 4.635 4.350 -0.000 0.000 0.295 186 T C 0.308 175.011 174.700 0.004 0.000 1.126 186 T CA -0.621 61.484 62.100 0.008 0.000 1.040 186 T CB 0.506 69.380 68.868 0.011 0.000 1.472 186 T HN 0.181 nan 8.240 nan 0.000 0.500 187 D N -0.089 120.312 120.400 0.002 0.000 2.117 187 D HA -0.048 4.592 4.640 -0.000 0.000 0.198 187 D C 1.975 178.277 176.300 0.003 0.000 0.982 187 D CA 1.027 55.028 54.000 0.001 0.000 0.828 187 D CB -0.174 40.626 40.800 0.000 0.000 0.967 187 D HN 0.465 nan 8.370 nan 0.000 0.464 188 M N 0.803 120.407 119.600 0.006 0.000 2.065 188 M HA -0.171 4.309 4.480 -0.000 0.000 0.259 188 M C 2.010 178.315 176.300 0.008 0.000 1.069 188 M CA 2.105 57.410 55.300 0.009 0.000 1.110 188 M CB -0.854 31.755 32.600 0.013 0.000 1.328 188 M HN 0.153 nan 8.290 nan 0.000 0.405 189 T N -2.012 112.550 114.554 0.013 0.000 2.915 189 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 189 T C 1.849 176.543 174.700 -0.010 0.000 1.071 189 T CA 0.919 63.021 62.100 0.003 0.000 1.132 189 T CB -0.511 68.367 68.868 0.017 0.000 0.878 189 T HN 0.506 nan 8.240 nan 0.000 0.479 190 R N 0.574 121.071 120.500 -0.005 0.000 2.236 190 R HA 0.325 4.665 4.340 -0.000 0.000 0.208 190 R C 2.742 179.036 176.300 -0.010 0.000 1.036 190 R CA 0.720 56.815 56.100 -0.009 0.000 1.001 190 R CB -0.338 29.958 30.300 -0.006 0.000 0.896 190 R HN 0.548 nan 8.270 nan 0.000 0.464 191 A N 1.605 124.420 122.820 -0.007 0.000 1.854 191 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 191 A C 1.179 178.757 177.584 -0.011 0.000 1.192 191 A CA 0.441 52.474 52.037 -0.007 0.000 0.611 191 A CB -0.493 18.505 19.000 -0.003 0.000 0.832 191 A HN 0.110 nan 8.150 nan 0.000 0.442 197 R N 0.990 121.438 120.500 -0.087 0.000 2.066 197 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 197 R C 1.896 178.122 176.300 -0.123 0.000 1.131 197 R CA 1.660 57.691 56.100 -0.115 0.000 0.955 197 R CB -0.046 30.204 30.300 -0.083 0.000 0.851 197 R HN 0.654 nan 8.270 nan 0.000 0.432 198 A N 0.747 123.516 122.820 -0.085 0.000 1.986 198 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 198 A C 2.315 179.846 177.584 -0.087 0.000 1.171 198 A CA 1.874 53.867 52.037 -0.073 0.000 0.640 198 A CB -1.125 17.846 19.000 -0.049 0.000 0.811 198 A HN 0.502 nan 8.150 nan 0.000 0.451 199 G N -0.572 108.170 108.800 -0.096 0.000 2.443 199 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.219 199 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.219 199 G C 1.335 176.140 174.900 -0.159 0.000 1.131 199 G CA 0.978 46.021 45.100 -0.096 0.000 0.775 199 G HN 0.375 nan 8.290 nan 0.000 0.547 200 I N 0.780 121.186 120.570 -0.273 0.000 2.188 200 I HA 0.028 4.198 4.170 -0.000 0.000 0.237 200 I C 2.701 178.600 176.117 -0.363 0.000 1.073 200 I CA 0.465 61.428 61.300 -0.560 0.000 1.359 200 I CB -1.125 36.411 38.000 -0.774 0.000 1.083 200 I HN 0.040 nan 8.210 nan 0.000 0.412 201 L N 1.144 122.227 121.223 -0.235 0.000 2.137 201 L HA -0.219 4.120 4.340 -0.000 0.000 0.213 201 L C 2.670 179.507 176.870 -0.055 0.000 1.085 201 L CA 2.012 56.786 54.840 -0.110 0.000 0.760 201 L CB -1.681 40.330 42.059 -0.079 0.000 0.893 201 L HN 0.249 nan 8.230 nan 0.000 0.434 202 A N -0.998 121.786 122.820 -0.061 0.000 2.125 202 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 202 A C 2.092 179.677 177.584 0.002 0.000 1.156 202 A CA 1.095 53.116 52.037 -0.025 0.000 0.671 202 A CB -0.322 18.661 19.000 -0.028 0.000 0.794 202 A HN 0.563 nan 8.150 nan 0.000 0.459 203 Q N -0.725 119.084 119.800 0.015 0.000 2.392 203 Q HA 0.140 4.480 4.340 -0.000 0.000 0.203 203 Q C -0.648 175.421 176.000 0.115 0.000 0.917 203 Q CA 0.104 55.959 55.803 0.086 0.000 0.939 203 Q CB 0.550 29.396 28.738 0.180 0.000 1.063 203 Q HN 0.422 nan 8.270 nan 0.000 0.516 204 V N 1.735 121.701 119.914 0.086 0.000 2.313 204 V HA 0.137 4.257 4.120 -0.000 0.000 0.278 204 V C -1.893 174.231 176.094 0.048 0.000 1.017 204 V CA -1.437 60.919 62.300 0.092 0.000 0.823 204 V CB 1.227 33.120 31.823 0.115 0.000 1.010 204 V HN -0.029 nan 8.190 nan 0.000 0.443 205 P HA -0.226 nan 4.420 nan 0.000 0.216 205 P C 1.667 178.979 177.300 0.020 0.000 1.157 205 P CA 2.011 65.125 63.100 0.024 0.000 0.880 205 P CB 0.247 31.959 31.700 0.019 0.000 0.791 206 A N -0.964 121.871 122.820 0.026 0.000 2.194 206 A HA 0.045 4.364 4.320 -0.000 0.000 0.220 206 A C 1.945 179.539 177.584 0.017 0.000 1.162 206 A CA 1.644 53.694 52.037 0.021 0.000 0.674 206 A CB -1.753 17.264 19.000 0.027 0.000 0.789 206 A HN 0.311 nan 8.150 nan 0.000 0.470 207 G N -0.979 107.831 108.800 0.018 0.000 2.175 207 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.265 207 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.265 207 G C 0.291 175.194 174.900 0.005 0.000 0.979 207 G CA 1.128 46.232 45.100 0.007 0.000 0.663 207 G HN 1.318 nan 8.290 nan 0.000 0.533 208 R N -1.282 119.227 120.500 0.015 0.000 2.855 208 R HA 0.827 5.167 4.340 -0.000 0.000 0.266 208 R C -0.409 175.911 176.300 0.033 0.000 1.034 208 R CA -1.292 54.816 56.100 0.013 0.000 0.944 208 R CB 1.030 31.337 30.300 0.012 0.000 1.219 208 R HN 0.128 nan 8.270 nan 0.000 0.474 209 L N 0.818 122.059 121.223 0.031 0.000 2.379 209 L HA 0.505 4.845 4.340 -0.000 0.000 0.269 209 L C 0.842 177.744 176.870 0.053 0.000 1.084 209 L CA -0.755 54.122 54.840 0.061 0.000 0.802 209 L CB 1.433 43.521 42.059 0.049 0.000 1.175 209 L HN 0.922 nan 8.230 nan 0.000 0.448 210 G N 0.179 109.019 108.800 0.067 0.000 2.507 210 G HA2 0.493 4.453 3.960 -0.000 0.000 0.271 210 G HA3 0.493 4.453 3.960 -0.000 0.000 0.271 210 G C -0.147 174.772 174.900 0.033 0.000 1.189 210 G CA -0.282 44.844 45.100 0.044 0.000 0.859 210 G HN 0.736 nan 8.290 nan 0.000 0.542 211 G N -1.203 107.609 108.800 0.021 0.000 2.425 211 G HA2 0.530 4.490 3.960 -0.000 0.000 0.302 211 G HA3 0.530 4.490 3.960 -0.000 0.000 0.302 211 G C 1.053 175.959 174.900 0.009 0.000 1.159 211 G CA 0.430 45.537 45.100 0.012 0.000 0.865 211 G HN 0.973 nan 8.290 nan 0.000 0.515 212 A N 0.513 123.333 122.820 0.001 0.000 1.978 212 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 212 A C 2.203 179.785 177.584 -0.003 0.000 1.170 212 A CA 2.168 54.203 52.037 -0.004 0.000 0.636 212 A CB -0.393 18.597 19.000 -0.016 0.000 0.810 212 A HN 0.600 nan 8.150 nan 0.000 0.448 213 Q N 0.288 120.086 119.800 -0.003 0.000 2.226 213 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 213 Q C 1.718 177.725 176.000 0.013 0.000 0.975 213 Q CA 2.034 57.839 55.803 0.002 0.000 0.866 213 Q CB -0.382 28.356 28.738 -0.000 0.000 0.915 213 Q HN 0.778 nan 8.270 nan 0.000 0.440 214 E N -0.782 119.426 120.200 0.012 0.000 2.150 214 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 214 E C 1.579 178.192 176.600 0.022 0.000 0.985 214 E CA 0.902 57.312 56.400 0.017 0.000 0.814 214 E CB -0.008 29.701 29.700 0.015 0.000 0.752 214 E HN 0.331 nan 8.360 nan 0.000 0.466 215 I N 1.095 121.676 120.570 0.018 0.000 2.353 215 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 215 I C 2.295 178.430 176.117 0.029 0.000 1.119 215 I CA 0.854 62.165 61.300 0.019 0.000 1.417 215 I CB -0.532 37.471 38.000 0.006 0.000 1.078 215 I HN -0.011 nan 8.210 nan 0.000 0.421 216 A N 0.465 123.300 122.820 0.026 0.000 1.933 216 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 216 A C 2.105 179.727 177.584 0.064 0.000 1.175 216 A CA 1.731 53.788 52.037 0.035 0.000 0.628 216 A CB -0.687 18.326 19.000 0.022 0.000 0.814 216 A HN 0.428 nan 8.150 nan 0.000 0.444 217 N N 0.553 119.290 118.700 0.062 0.000 2.142 217 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 217 N C 1.884 177.471 175.510 0.127 0.000 1.023 217 N CA 1.548 54.649 53.050 0.084 0.000 0.852 217 N CB -0.563 37.955 38.487 0.052 0.000 0.998 217 N HN 0.473 nan 8.380 nan 0.000 0.424 218 A N 0.772 123.657 122.820 0.107 0.000 1.898 218 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 218 A C 2.522 180.216 177.584 0.183 0.000 1.181 218 A CA 1.163 53.291 52.037 0.152 0.000 0.620 218 A CB -0.736 18.320 19.000 0.094 0.000 0.819 218 A HN 0.091 nan 8.150 nan 0.000 0.442 219 V N -0.013 119.969 119.914 0.114 0.000 2.295 219 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 219 V C 3.071 179.240 176.094 0.126 0.000 1.049 219 V CA 1.943 64.295 62.300 0.087 0.000 1.024 219 V CB -1.289 30.560 31.823 0.043 0.000 0.648 219 V HN 0.609 nan 8.190 nan 0.000 0.447 220 A N -0.296 122.624 122.820 0.167 0.000 1.908 220 A HA -0.269 4.050 4.320 -0.000 0.000 0.218 220 A C 2.117 179.873 177.584 0.287 0.000 1.181 220 A CA 2.199 54.396 52.037 0.266 0.000 0.627 220 A CB -0.730 18.424 19.000 0.256 0.000 0.818 220 A HN 0.556 nan 8.150 nan 0.000 0.445 221 F N 0.596 120.611 119.950 0.109 0.000 2.102 221 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 221 F C 1.826 177.674 175.800 0.081 0.000 1.105 221 F CA 1.712 59.755 58.000 0.071 0.000 1.239 221 F CB -0.451 38.575 39.000 0.043 0.000 0.991 221 F HN 0.128 nan 8.300 nan 0.000 0.474 222 L N -0.023 121.094 121.223 -0.176 0.000 2.201 222 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 222 L C 2.611 179.397 176.870 -0.141 0.000 1.105 222 L CA 0.980 55.660 54.840 -0.267 0.000 0.775 222 L CB -1.008 41.014 42.059 -0.062 0.000 0.913 222 L HN 0.291 nan 8.230 nan 0.000 0.440 223 A N -0.502 122.336 122.820 0.029 0.000 2.072 223 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 223 A C 1.568 179.334 177.584 0.303 0.000 1.156 223 A CA 0.687 52.825 52.037 0.168 0.000 0.701 223 A CB -0.292 18.826 19.000 0.198 0.000 0.816 223 A HN 0.449 nan 8.150 nan 0.000 0.458 224 S N -0.252 115.518 115.700 0.118 0.000 2.634 224 S HA 0.146 4.616 4.470 -0.000 0.000 0.261 224 S C 0.312 174.858 174.600 -0.090 0.000 1.271 224 S CA 0.029 58.158 58.200 -0.117 0.000 0.985 224 S CB 0.473 63.518 63.200 -0.259 0.000 0.968 224 S HN 0.306 nan 8.310 nan 0.000 0.568 225 D N 0.396 120.744 120.400 -0.086 0.000 2.312 225 D HA -0.024 4.616 4.640 -0.000 0.000 0.211 225 D C 1.445 177.717 176.300 -0.047 0.000 0.964 225 D CA 0.819 54.810 54.000 -0.015 0.000 0.877 225 D CB -0.185 40.613 40.800 -0.004 0.000 0.924 225 D HN 0.724 nan 8.370 nan 0.000 0.515 226 E N 0.339 120.489 120.200 -0.084 0.000 2.409 226 E HA -0.008 4.342 4.350 -0.000 0.000 0.198 226 E C 1.080 177.617 176.600 -0.105 0.000 1.024 226 E CA 0.303 56.686 56.400 -0.029 0.000 0.861 226 E CB 0.203 29.955 29.700 0.088 0.000 0.788 226 E HN 0.107 nan 8.360 nan 0.000 0.521 227 A N 0.332 122.982 122.820 -0.283 0.000 2.594 227 A HA 0.506 4.826 4.320 -0.000 0.000 0.287 227 A C 1.665 179.172 177.584 -0.128 0.000 1.227 227 A CA 0.233 52.072 52.037 -0.329 0.000 0.952 227 A CB 0.206 18.755 19.000 -0.751 0.000 1.161 227 A HN 0.191 nan 8.150 nan 0.000 0.524 228 A N -1.031 121.765 122.820 -0.041 0.000 2.076 228 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 228 A C 1.521 179.159 177.584 0.089 0.000 1.160 228 A CA 1.453 53.496 52.037 0.010 0.000 0.653 228 A CB -0.489 18.539 19.000 0.046 0.000 0.801 228 A HN 0.639 nan 8.150 nan 0.000 0.455 229 Y N -0.497 119.775 120.300 -0.047 0.000 2.485 229 Y HA 0.436 4.986 4.550 -0.000 0.000 0.260 229 Y C 0.038 175.924 175.900 -0.024 0.000 1.173 229 Y CA -1.162 56.922 58.100 -0.027 0.000 1.252 229 Y CB 0.105 38.561 38.460 -0.007 0.000 1.123 229 Y HN 0.139 nan 8.280 nan 0.000 0.524 230 I N 0.639 121.193 120.570 -0.027 0.000 2.330 230 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 230 I C -0.039 176.017 176.117 -0.101 0.000 1.001 230 I CA -0.272 60.991 61.300 -0.061 0.000 1.193 230 I CB 1.482 39.475 38.000 -0.011 0.000 1.345 230 I HN -0.113 nan 8.210 nan 0.000 0.461 231 T N 3.402 117.882 114.554 -0.124 0.000 2.932 231 T HA 0.528 4.878 4.350 -0.000 0.000 0.318 231 T C 0.341 174.979 174.700 -0.103 0.000 1.265 231 T CA 0.297 62.327 62.100 -0.116 0.000 1.036 231 T CB 1.492 70.278 68.868 -0.136 0.000 1.209 231 T HN 0.947 nan 8.240 nan 0.000 0.484 232 G N 2.389 111.135 108.800 -0.090 0.000 2.153 232 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.252 232 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.252 232 G C -0.143 174.724 174.900 -0.055 0.000 0.994 232 G CA 0.794 45.846 45.100 -0.079 0.000 0.698 232 G HN 0.865 nan 8.290 nan 0.000 0.521 233 E N 0.214 120.386 120.200 -0.046 0.000 2.214 233 E HA 0.706 5.056 4.350 -0.000 0.000 0.274 233 E C -0.093 176.488 176.600 -0.032 0.000 0.977 233 E CA -0.334 56.051 56.400 -0.023 0.000 0.827 233 E CB 1.014 30.711 29.700 -0.005 0.000 1.130 233 E HN 0.034 nan 8.360 nan 0.000 0.394 234 T N 4.523 119.057 114.554 -0.034 0.000 2.821 234 T HA 0.305 4.655 4.350 -0.000 0.000 0.307 234 T C -0.953 173.660 174.700 -0.145 0.000 1.034 234 T CA -0.543 61.486 62.100 -0.118 0.000 0.953 234 T CB 0.118 68.895 68.868 -0.150 0.000 0.968 234 T HN 0.340 nan 8.240 nan 0.000 0.462 235 L N 5.502 126.653 121.223 -0.121 0.000 2.261 235 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 235 L C -0.497 176.301 176.870 -0.120 0.000 1.059 235 L CA -0.352 54.462 54.840 -0.043 0.000 0.816 235 L CB -0.317 41.761 42.059 0.032 0.000 1.191 235 L HN 0.584 nan 8.230 nan 0.000 0.431 236 H N 3.448 122.524 119.070 0.010 0.000 2.580 236 H HA 0.486 5.042 4.556 -0.000 0.000 0.322 236 H C -0.482 174.845 175.328 -0.001 0.000 1.082 236 H CA -0.318 55.729 56.048 -0.002 0.000 1.383 236 H CB 1.155 30.912 29.762 -0.009 0.000 1.450 236 H HN 0.363 nan 8.280 nan 0.000 0.505 237 V N 4.451 124.417 119.914 0.088 0.000 2.320 237 V HA 0.161 4.281 4.120 -0.000 0.000 0.268 237 V C 0.235 176.356 176.094 0.045 0.000 1.021 237 V CA -0.611 61.721 62.300 0.054 0.000 0.813 237 V CB 0.012 31.852 31.823 0.029 0.000 1.054 237 V HN 1.059 nan 8.190 nan 0.000 0.444 238 N N 2.343 121.073 118.700 0.051 0.000 2.301 238 N HA 0.161 4.901 4.740 -0.000 0.000 0.247 238 N C 0.988 176.525 175.510 0.045 0.000 1.347 238 N CA 0.090 53.162 53.050 0.037 0.000 0.844 238 N CB 1.431 39.931 38.487 0.020 0.000 1.332 238 N HN 0.718 nan 8.380 nan 0.000 0.494 239 G N 0.697 109.522 108.800 0.041 0.000 2.258 239 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.274 239 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.274 239 G C 1.010 175.930 174.900 0.033 0.000 1.021 239 G CA 0.613 45.736 45.100 0.039 0.000 0.798 239 G HN 1.286 nan 8.290 nan 0.000 0.507 240 G N -1.565 107.248 108.800 0.022 0.000 2.175 240 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 240 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 240 G C 0.718 175.623 174.900 0.008 0.000 0.982 240 G CA 1.049 46.155 45.100 0.010 0.000 0.641 240 G HN 1.371 nan 8.290 nan 0.000 0.527 241 M N 0.000 119.614 119.600 0.023 0.000 2.572 241 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 241 M CA 0.000 55.317 55.300 0.028 0.000 0.988 241 M CB 0.000 32.621 32.600 0.035 0.000 1.302 241 M HN 0.000 nan 8.290 nan 0.000 0.411