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 3prk_1_E DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.183 177.584 -0.669 0.000 1.274 1 A CA 0.000 51.701 52.037 -0.559 0.000 0.836 1 A CB 0.000 18.538 19.000 -0.770 0.000 0.831 2 A N 0.341 122.902 122.820 -0.431 0.000 2.429 2 A HA 0.696 5.029 4.320 0.021 0.000 0.289 2 A C -0.851 176.612 177.584 -0.201 0.000 1.043 2 A CA -0.099 51.722 52.037 -0.360 0.000 0.722 2 A CB 1.296 20.159 19.000 -0.229 0.000 1.243 2 A HN 1.060 nan 8.150 nan 0.000 0.415 3 Q N 2.320 122.047 119.800 -0.123 0.000 2.368 3 Q HA 0.413 4.766 4.340 0.021 0.000 0.256 3 Q C -0.604 175.364 176.000 -0.054 0.000 0.980 3 Q CA -0.171 55.630 55.803 -0.003 0.000 0.887 3 Q CB 0.812 29.635 28.738 0.141 0.000 1.221 3 Q HN 0.675 nan 8.270 nan 0.000 0.458 4 T N 3.777 118.297 114.554 -0.057 0.000 2.913 4 T HA 0.094 4.457 4.350 0.021 0.000 0.297 4 T C 0.045 174.737 174.700 -0.013 0.000 1.029 4 T CA 0.091 62.164 62.100 -0.046 0.000 1.104 4 T CB 0.105 68.954 68.868 -0.032 0.000 0.964 4 T HN 0.937 nan 8.240 nan 0.000 0.532 5 N N 0.209 118.909 118.700 0.001 0.000 2.725 5 N HA -0.187 4.566 4.740 0.021 0.000 0.251 5 N C -0.177 175.352 175.510 0.031 0.000 1.031 5 N CA -0.061 53.002 53.050 0.022 0.000 0.720 5 N CB -0.654 37.845 38.487 0.022 0.000 0.930 5 N HN 0.704 nan 8.380 nan 0.000 0.543 6 A N 0.557 123.397 122.820 0.033 0.000 2.257 6 A HA 0.622 4.955 4.320 0.021 0.000 0.289 6 A C -1.909 175.708 177.584 0.055 0.000 1.095 6 A CA -1.008 51.048 52.037 0.032 0.000 0.836 6 A CB 0.320 19.344 19.000 0.040 0.000 1.111 6 A HN 0.031 nan 8.150 nan 0.000 0.497 7 P HA -0.024 nan 4.420 nan 0.000 0.269 7 P C 1.057 178.375 177.300 0.030 0.000 1.209 7 P CA -0.337 62.799 63.100 0.061 0.000 0.776 7 P CB 0.260 31.979 31.700 0.032 0.000 0.876 8 W N 3.002 124.303 121.300 0.001 0.000 2.305 8 W HA -0.200 4.470 4.660 0.016 0.000 0.308 8 W C 1.277 177.780 176.519 -0.026 0.000 1.226 8 W CA 1.595 58.926 57.345 -0.023 0.000 1.253 8 W CB -2.042 27.386 29.460 -0.054 0.000 1.146 8 W HN 0.412 nan 8.180 nan 0.000 0.507 9 G N 2.109 110.319 108.800 -0.983 0.000 2.446 9 G HA2 -0.249 3.724 3.960 0.021 0.000 0.217 9 G HA3 -0.249 3.724 3.960 0.021 0.000 0.217 9 G C 1.843 176.518 174.900 -0.374 0.000 1.168 9 G CA 1.736 46.217 45.100 -1.032 0.000 0.771 9 G HN 0.338 nan 8.290 nan 0.000 0.551 10 L N 0.572 121.621 121.223 -0.290 0.000 2.027 10 L HA -0.042 4.311 4.340 0.021 0.000 0.206 10 L C 3.451 180.127 176.870 -0.324 0.000 1.074 10 L CA 1.024 55.548 54.840 -0.527 0.000 0.745 10 L CB -0.602 40.970 42.059 -0.811 0.000 0.898 10 L HN 0.310 nan 8.230 nan 0.000 0.433 11 A N 0.396 123.170 122.820 -0.077 0.000 1.883 11 A HA -0.287 4.046 4.320 0.021 0.000 0.217 11 A C 2.354 180.037 177.584 0.166 0.000 1.186 11 A CA 2.078 54.182 52.037 0.111 0.000 0.624 11 A CB -0.581 18.497 19.000 0.129 0.000 0.822 11 A HN 0.287 nan 8.150 nan 0.000 0.444 12 R N 0.060 120.642 120.500 0.138 0.000 2.103 12 R HA -0.057 4.296 4.340 0.021 0.000 0.242 12 R C 1.732 178.142 176.300 0.183 0.000 1.142 12 R CA 1.830 58.040 56.100 0.184 0.000 0.960 12 R CB -0.729 29.715 30.300 0.240 0.000 0.858 12 R HN 0.569 nan 8.270 nan 0.000 0.439 13 I N 0.162 120.806 120.570 0.124 0.000 2.830 13 I HA -0.142 4.041 4.170 0.021 0.000 0.263 13 I C 0.793 177.119 176.117 0.348 0.000 1.230 13 I CA 1.405 62.817 61.300 0.186 0.000 1.480 13 I CB -0.060 37.971 38.000 0.052 0.000 1.095 13 I HN 0.300 nan 8.210 nan 0.000 0.455 14 S N -2.073 113.864 115.700 0.394 0.000 2.663 14 S HA 0.194 4.677 4.470 0.021 0.000 0.243 14 S C 0.355 175.295 174.600 0.566 0.000 1.009 14 S CA -0.581 57.908 58.200 0.483 0.000 0.988 14 S CB 0.327 63.842 63.200 0.525 0.000 0.896 14 S HN 0.182 nan 8.310 nan 0.000 0.502 15 S N 0.924 116.923 115.700 0.498 0.000 2.599 15 S HA 0.561 5.044 4.470 0.021 0.000 0.294 15 S C 0.848 175.505 174.600 0.095 0.000 1.094 15 S CA 0.056 58.460 58.200 0.341 0.000 0.931 15 S CB 1.636 64.988 63.200 0.252 0.000 1.093 15 S HN 0.402 nan 8.310 nan 0.000 0.488 16 T N -0.454 114.073 114.554 -0.045 0.000 3.081 16 T HA 0.286 4.649 4.350 0.021 0.000 0.250 16 T C 0.664 175.292 174.700 -0.119 0.000 1.100 16 T CA 0.353 62.292 62.100 -0.269 0.000 1.038 16 T CB -0.146 68.600 68.868 -0.204 0.000 0.962 16 T HN 0.578 nan 8.240 nan 0.000 0.516 17 S N 1.630 117.319 115.700 -0.018 0.000 2.569 17 S HA 0.704 5.187 4.470 0.021 0.000 0.280 17 S C -3.186 171.443 174.600 0.048 0.000 1.111 17 S CA -1.603 56.602 58.200 0.009 0.000 0.887 17 S CB 1.995 65.209 63.200 0.023 0.000 1.095 17 S HN -0.011 nan 8.310 nan 0.000 0.476 18 P HA 0.428 nan 4.420 nan 0.000 0.276 18 P C 0.786 178.107 177.300 0.035 0.000 1.261 18 P CA 0.759 63.882 63.100 0.038 0.000 0.800 18 P CB 0.261 31.959 31.700 -0.003 0.000 1.066 19 G N -1.162 107.645 108.800 0.013 0.000 2.141 19 G HA2 -0.191 3.782 3.960 0.021 0.000 0.242 19 G HA3 -0.191 3.782 3.960 0.021 0.000 0.242 19 G C 0.337 175.269 174.900 0.053 0.000 0.982 19 G CA 0.482 45.586 45.100 0.006 0.000 0.662 19 G HN 0.912 nan 8.290 nan 0.000 0.527 20 T N -2.402 112.208 114.554 0.093 0.000 2.849 20 T HA 0.742 5.105 4.350 0.021 0.000 0.276 20 T C 1.368 176.132 174.700 0.107 0.000 0.971 20 T CA 0.788 62.954 62.100 0.111 0.000 0.949 20 T CB 1.755 70.717 68.868 0.158 0.000 1.093 20 T HN 1.075 nan 8.240 nan 0.000 0.545 21 S N -1.959 113.794 115.700 0.089 0.000 2.679 21 S HA 0.253 4.735 4.470 0.021 0.000 0.258 21 S C 0.461 175.076 174.600 0.025 0.000 1.068 21 S CA -0.476 57.764 58.200 0.066 0.000 1.115 21 S CB -0.084 63.147 63.200 0.053 0.000 1.078 21 S HN 0.748 nan 8.310 nan 0.000 0.603 22 T N 2.893 117.431 114.554 -0.028 0.000 2.875 22 T HA 0.434 4.797 4.350 0.021 0.000 0.284 22 T C -1.490 173.098 174.700 -0.186 0.000 0.995 22 T CA -0.170 61.806 62.100 -0.206 0.000 1.060 22 T CB 0.843 69.412 68.868 -0.498 0.000 0.967 22 T HN 0.305 nan 8.240 nan 0.000 0.476 23 Y N 3.870 123.988 120.300 -0.305 0.000 2.491 23 Y HA 0.440 5.001 4.550 0.019 0.000 0.334 23 Y C -1.481 174.317 175.900 -0.170 0.000 0.969 23 Y CA -2.288 55.717 58.100 -0.159 0.000 1.241 23 Y CB -0.344 38.078 38.460 -0.063 0.000 1.105 23 Y HN 0.545 nan 8.280 nan 0.000 0.503 24 Y N 7.216 127.433 120.300 -0.137 0.000 2.313 24 Y HA 0.442 5.006 4.550 0.024 0.000 0.332 24 Y C -0.550 174.765 175.900 -0.976 0.000 1.071 24 Y CA -0.287 57.479 58.100 -0.557 0.000 1.169 24 Y CB 0.562 38.855 38.460 -0.278 0.000 1.192 24 Y HN 0.563 nan 8.280 nan 0.000 0.487 25 Y N -1.121 118.447 120.300 -1.221 0.000 2.656 25 Y HA 0.467 5.028 4.550 0.018 0.000 0.334 25 Y C -1.610 173.954 175.900 -0.561 0.000 1.179 25 Y CA -2.080 55.448 58.100 -0.954 0.000 1.050 25 Y CB 0.842 38.727 38.460 -0.957 0.000 1.308 25 Y HN 0.500 nan 8.280 nan 0.000 0.456 26 D N 1.632 122.160 120.400 0.214 0.000 2.382 26 D HA 0.114 4.766 4.640 0.021 0.000 0.245 26 D C 0.941 177.393 176.300 0.252 0.000 1.120 26 D CA -0.049 54.130 54.000 0.299 0.000 0.890 26 D CB 1.126 42.136 40.800 0.350 0.000 1.201 26 D HN 0.620 nan 8.370 nan 0.000 0.433 27 E N 1.809 122.064 120.200 0.092 0.000 2.204 27 E HA -0.209 4.154 4.350 0.021 0.000 0.195 27 E C 1.876 178.574 176.600 0.163 0.000 0.990 27 E CA 0.857 57.323 56.400 0.111 0.000 0.821 27 E CB -0.694 29.024 29.700 0.031 0.000 0.750 27 E HN 0.535 nan 8.360 nan 0.000 0.477 28 S N 2.046 117.826 115.700 0.134 0.000 2.392 28 S HA -0.137 4.346 4.470 0.021 0.000 0.232 28 S C 1.636 176.320 174.600 0.140 0.000 1.041 28 S CA 1.460 59.718 58.200 0.097 0.000 1.026 28 S CB -0.708 62.513 63.200 0.036 0.000 0.845 28 S HN 0.647 nan 8.310 nan 0.000 0.465 29 A N 0.543 123.523 122.820 0.266 0.000 2.745 29 A HA 0.128 4.461 4.320 0.021 0.000 0.296 29 A C 1.642 179.340 177.584 0.191 0.000 1.500 29 A CA 1.083 53.289 52.037 0.280 0.000 0.766 29 A CB -2.382 16.723 19.000 0.175 0.000 1.030 29 A HN 2.381 nan 8.150 nan 0.000 0.489 30 G N -1.691 107.227 108.800 0.198 0.000 2.166 30 G HA2 -0.239 3.734 3.960 0.021 0.000 0.260 30 G HA3 -0.239 3.734 3.960 0.021 0.000 0.260 30 G C 0.152 175.082 174.900 0.050 0.000 0.986 30 G CA 1.458 46.629 45.100 0.117 0.000 0.683 30 G HN 2.354 nan 8.290 nan 0.000 0.527 31 Q N -1.215 118.610 119.800 0.042 0.000 2.361 31 Q HA 0.451 4.803 4.340 0.021 0.000 0.276 31 Q C 1.360 177.365 176.000 0.009 0.000 1.022 31 Q CA 0.363 56.177 55.803 0.018 0.000 0.898 31 Q CB 1.129 29.879 28.738 0.020 0.000 1.246 31 Q HN 1.594 nan 8.270 nan 0.000 0.410 32 G N 1.408 110.210 108.800 0.004 0.000 2.217 32 G HA2 -0.320 3.653 3.960 0.021 0.000 0.246 32 G HA3 -0.320 3.653 3.960 0.021 0.000 0.246 32 G C 0.148 175.058 174.900 0.016 0.000 0.990 32 G CA 0.173 45.278 45.100 0.008 0.000 0.627 32 G HN 1.226 nan 8.290 nan 0.000 0.522 33 S N -1.076 114.632 115.700 0.014 0.000 2.681 33 S HA 0.794 5.277 4.470 0.021 0.000 0.299 33 S C -0.076 174.535 174.600 0.018 0.000 1.113 33 S CA -0.166 58.050 58.200 0.028 0.000 1.013 33 S CB 2.640 65.859 63.200 0.031 0.000 1.076 33 S HN 0.960 nan 8.310 nan 0.000 0.534 34 c N 1.330 119.965 118.600 0.059 0.000 2.563 34 c HA 0.784 5.367 4.570 0.021 0.000 0.314 34 c C -0.591 173.542 174.090 0.072 0.000 1.199 34 c CA -0.644 55.715 56.329 0.049 0.000 1.564 34 c CB 1.102 43.751 42.510 0.232 0.000 2.173 34 c HN 0.756 nan 8.230 nan 0.000 0.485 35 V N 2.781 122.675 119.914 -0.033 0.000 2.407 35 V HA 0.308 4.441 4.120 0.021 0.000 0.291 35 V C -1.050 175.046 176.094 0.003 0.000 1.018 35 V CA -0.491 61.827 62.300 0.030 0.000 0.842 35 V CB 0.762 32.575 31.823 -0.017 0.000 0.996 35 V HN 0.795 nan 8.190 nan 0.000 0.426 36 Y N 3.345 123.728 120.300 0.139 0.000 2.359 36 Y HA 0.393 4.955 4.550 0.021 0.000 0.334 36 Y C 0.415 176.369 175.900 0.091 0.000 1.058 36 Y CA -0.158 58.039 58.100 0.162 0.000 1.244 36 Y CB 1.390 39.945 38.460 0.158 0.000 1.187 36 Y HN 0.385 nan 8.280 nan 0.000 0.510 37 V N 6.524 126.548 119.914 0.185 0.000 2.311 37 V HA 0.264 4.397 4.120 0.021 0.000 0.275 37 V C -0.049 176.136 176.094 0.152 0.000 1.022 37 V CA -0.727 61.643 62.300 0.118 0.000 0.830 37 V CB 0.470 32.306 31.823 0.021 0.000 1.012 37 V HN 0.572 nan 8.190 nan 0.000 0.452 38 I N 4.905 125.568 120.570 0.156 0.000 2.282 38 I HA 0.457 4.640 4.170 0.021 0.000 0.290 38 I C 0.226 176.420 176.117 0.128 0.000 1.090 38 I CA 0.389 61.779 61.300 0.149 0.000 1.231 38 I CB 0.389 38.471 38.000 0.137 0.000 1.434 38 I HN 0.637 nan 8.210 nan 0.000 0.487 39 D N 2.373 122.849 120.400 0.127 0.000 4.604 39 D HA 0.091 4.744 4.640 0.021 0.000 0.312 39 D C 0.972 177.334 176.300 0.104 0.000 1.721 39 D CA 0.200 54.276 54.000 0.128 0.000 0.977 39 D CB 0.939 41.842 40.800 0.173 0.000 1.490 39 D HN 0.348 nan 8.370 nan 0.000 0.681 40 T N -0.787 113.818 114.554 0.085 0.000 3.107 40 T HA 0.517 4.880 4.350 0.021 0.000 0.249 40 T C 0.986 175.704 174.700 0.031 0.000 1.096 40 T CA 0.857 62.981 62.100 0.039 0.000 1.012 40 T CB 0.361 69.231 68.868 0.003 0.000 0.977 40 T HN 0.790 nan 8.240 nan 0.000 0.527 41 G N 0.874 109.700 108.800 0.044 0.000 2.525 41 G HA2 0.088 4.061 3.960 0.021 0.000 0.685 41 G HA3 0.088 4.061 3.960 0.021 0.000 0.685 41 G C -1.171 173.725 174.900 -0.007 0.000 1.290 41 G CA -0.720 44.394 45.100 0.024 0.000 0.915 41 G HN 0.520 nan 8.290 nan 0.000 0.548 42 I N -0.088 120.467 120.570 -0.025 0.000 2.569 42 I HA 0.418 4.601 4.170 0.021 0.000 0.296 42 I C 0.325 176.447 176.117 0.008 0.000 1.028 42 I CA -0.727 60.546 61.300 -0.045 0.000 1.082 42 I CB 2.231 40.126 38.000 -0.174 0.000 1.264 42 I HN 0.686 nan 8.210 nan 0.000 0.429 43 E N 4.568 124.822 120.200 0.089 0.000 1.893 43 E HA 0.288 4.651 4.350 0.021 0.000 0.269 43 E C 0.697 177.435 176.600 0.229 0.000 1.129 43 E CA -0.173 56.305 56.400 0.131 0.000 0.904 43 E CB 0.970 30.751 29.700 0.135 0.000 1.077 43 E HN 0.807 nan 8.360 nan 0.000 0.407 44 A N 3.183 126.076 122.820 0.121 0.000 2.015 44 A HA -0.153 4.179 4.320 0.021 0.000 0.219 44 A C 2.035 179.736 177.584 0.196 0.000 1.163 44 A CA 1.494 53.597 52.037 0.111 0.000 0.646 44 A CB -0.225 18.780 19.000 0.010 0.000 0.806 44 A HN 0.632 nan 8.150 nan 0.000 0.448 45 S N -1.310 114.486 115.700 0.161 0.000 2.562 45 S HA -0.005 4.478 4.470 0.021 0.000 0.221 45 S C 0.606 175.289 174.600 0.138 0.000 0.975 45 S CA -0.009 58.264 58.200 0.121 0.000 0.918 45 S CB -0.791 62.446 63.200 0.061 0.000 0.772 45 S HN 0.680 nan 8.310 nan 0.000 0.531 46 H N 3.968 123.110 119.070 0.121 0.000 3.157 46 H HA 0.106 4.674 4.556 0.020 0.000 0.299 46 H C -1.457 173.847 175.328 -0.040 0.000 0.961 46 H CA -1.015 55.041 56.048 0.014 0.000 1.428 46 H CB 0.755 30.467 29.762 -0.083 0.000 1.459 46 H HN 0.069 nan 8.280 nan 0.000 0.566 47 P HA -0.234 nan 4.420 nan 0.000 0.217 47 P C 1.040 178.391 177.300 0.085 0.000 1.148 47 P CA 1.215 64.340 63.100 0.041 0.000 0.834 47 P CB 0.303 31.977 31.700 -0.043 0.000 0.783 48 E N -1.496 118.813 120.200 0.183 0.000 2.267 48 E HA -0.135 4.228 4.350 0.021 0.000 0.197 48 E C 1.477 177.937 176.600 -0.233 0.000 0.998 48 E CA 0.901 57.211 56.400 -0.150 0.000 0.830 48 E CB -0.476 28.985 29.700 -0.400 0.000 0.751 48 E HN 0.362 nan 8.360 nan 0.000 0.491 49 F N 0.597 120.572 119.950 0.041 0.000 2.743 49 F HA 0.073 4.614 4.527 0.023 0.000 0.297 49 F C 0.903 176.687 175.800 -0.027 0.000 1.131 49 F CA 0.173 58.158 58.000 -0.023 0.000 1.426 49 F CB -0.129 38.853 39.000 -0.031 0.000 1.116 49 F HN -0.061 nan 8.300 nan 0.000 0.583 50 E N -0.500 119.774 120.200 0.124 0.000 2.660 50 E HA -0.285 4.078 4.350 0.021 0.000 0.260 50 E C 1.446 178.084 176.600 0.063 0.000 1.122 50 E CA 0.360 56.800 56.400 0.067 0.000 0.755 50 E CB -1.819 27.901 29.700 0.034 0.000 1.345 50 E HN 0.575 nan 8.360 nan 0.000 0.421 51 G N -0.133 108.723 108.800 0.092 0.000 2.143 51 G HA2 -0.391 3.582 3.960 0.021 0.000 0.249 51 G HA3 -0.391 3.582 3.960 0.021 0.000 0.249 51 G C 0.595 175.497 174.900 0.004 0.000 0.981 51 G CA 0.498 45.627 45.100 0.048 0.000 0.665 51 G HN 0.372 nan 8.290 nan 0.000 0.528 52 R N -0.069 120.431 120.500 0.001 0.000 2.317 52 R HA 0.528 4.881 4.340 0.021 0.000 0.208 52 R C 1.185 177.348 176.300 -0.228 0.000 0.914 52 R CA 0.729 56.772 56.100 -0.095 0.000 1.060 52 R CB 0.470 30.726 30.300 -0.074 0.000 1.015 52 R HN 0.561 nan 8.270 nan 0.000 0.498 53 A N 1.532 124.223 122.820 -0.215 0.000 2.340 53 A HA 0.516 4.849 4.320 0.021 0.000 0.331 53 A C -0.828 176.621 177.584 -0.225 0.000 1.140 53 A CA -0.621 51.193 52.037 -0.371 0.000 0.801 53 A CB 1.052 19.680 19.000 -0.619 0.000 1.234 53 A HN 0.193 nan 8.150 nan 0.000 0.469 54 Q N 1.270 120.946 119.800 -0.206 0.000 2.426 54 Q HA 0.552 4.904 4.340 0.021 0.000 0.278 54 Q C -1.427 174.586 176.000 0.023 0.000 1.007 54 Q CA -1.030 54.745 55.803 -0.046 0.000 0.850 54 Q CB 1.111 29.868 28.738 0.032 0.000 1.427 54 Q HN 0.511 nan 8.270 nan 0.000 0.391 55 M N 2.014 121.627 119.600 0.023 0.000 2.217 55 M HA 0.185 4.677 4.480 0.021 0.000 0.354 55 M C 0.106 176.444 176.300 0.064 0.000 1.225 55 M CA -0.174 55.148 55.300 0.036 0.000 1.137 55 M CB 1.345 33.950 32.600 0.008 0.000 1.576 55 M HN 0.803 nan 8.290 nan 0.000 0.461 56 V N 2.102 122.058 119.914 0.070 0.000 3.539 56 V HA 0.166 4.299 4.120 0.021 0.000 0.262 56 V C -0.184 175.862 176.094 -0.080 0.000 1.381 56 V CA 0.624 62.967 62.300 0.072 0.000 1.060 56 V CB 0.607 32.541 31.823 0.185 0.000 0.842 56 V HN 0.874 nan 8.190 nan 0.000 0.445 57 K N 0.548 120.829 120.400 -0.197 0.000 2.570 57 K HA 0.515 4.848 4.320 0.021 0.000 0.256 57 K C -0.909 175.467 176.600 -0.374 0.000 0.939 57 K CA -0.009 55.992 56.287 -0.475 0.000 0.833 57 K CB 1.817 33.716 32.500 -1.001 0.000 1.318 57 K HN 0.184 nan 8.250 nan 0.000 0.433 58 T N 1.253 115.550 114.554 -0.428 0.000 2.924 58 T HA 0.428 4.791 4.350 0.021 0.000 0.291 58 T C -0.169 174.166 174.700 -0.609 0.000 1.045 58 T CA -0.472 61.444 62.100 -0.307 0.000 1.015 58 T CB 1.005 69.802 68.868 -0.118 0.000 1.103 58 T HN 0.465 nan 8.240 nan 0.000 0.496 59 Y N -0.795 119.314 120.300 -0.318 0.000 2.557 59 Y HA 0.420 4.983 4.550 0.021 0.000 0.247 59 Y C -0.415 174.846 175.900 -1.065 0.000 1.164 59 Y CA -0.640 57.078 58.100 -0.637 0.000 1.218 59 Y CB 0.237 38.289 38.460 -0.680 0.000 1.210 59 Y HN 0.608 nan 8.280 nan 0.000 0.529 60 Y N -3.492 116.738 120.300 -0.116 0.000 2.833 60 Y HA 0.235 4.798 4.550 0.022 0.000 0.319 60 Y C 0.592 176.347 175.900 -0.242 0.000 1.254 60 Y CA -1.938 56.013 58.100 -0.247 0.000 1.138 60 Y CB -0.069 38.334 38.460 -0.095 0.000 1.352 60 Y HN -0.149 nan 8.280 nan 0.000 0.546 61 Y N -0.630 119.782 120.300 0.186 0.000 2.403 61 Y HA 0.005 4.568 4.550 0.021 0.000 0.291 61 Y C 1.246 177.178 175.900 0.053 0.000 1.143 61 Y CA 1.036 59.186 58.100 0.082 0.000 1.257 61 Y CB -0.067 38.434 38.460 0.068 0.000 0.984 61 Y HN 0.281 nan 8.280 nan 0.000 0.550 62 S N -0.874 114.949 115.700 0.206 0.000 2.595 62 S HA 0.379 4.862 4.470 0.021 0.000 0.281 62 S C 0.632 175.279 174.600 0.079 0.000 1.117 62 S CA -0.288 57.983 58.200 0.117 0.000 0.873 62 S CB 1.458 64.720 63.200 0.103 0.000 1.108 62 S HN 0.107 nan 8.310 nan 0.000 0.477 63 S N 1.827 117.552 115.700 0.041 0.000 2.577 63 S HA 0.198 4.681 4.470 0.021 0.000 0.219 63 S C 0.536 175.152 174.600 0.026 0.000 0.962 63 S CA -0.551 57.662 58.200 0.022 0.000 0.921 63 S CB -0.418 62.781 63.200 -0.001 0.000 0.789 63 S HN 0.800 nan 8.310 nan 0.000 0.497 64 R N 0.689 121.207 120.500 0.031 0.000 2.428 64 R HA 0.436 4.789 4.340 0.021 0.000 0.294 64 R C -1.221 175.082 176.300 0.004 0.000 1.000 64 R CA -0.530 55.580 56.100 0.017 0.000 0.960 64 R CB 0.466 30.775 30.300 0.015 0.000 1.076 64 R HN 0.022 nan 8.270 nan 0.000 0.475 65 D N 2.757 123.147 120.400 -0.015 0.000 2.359 65 D HA 0.148 4.801 4.640 0.021 0.000 0.250 65 D C 0.416 176.672 176.300 -0.074 0.000 1.264 65 D CA -0.036 53.934 54.000 -0.049 0.000 0.911 65 D CB 0.908 41.666 40.800 -0.071 0.000 1.056 65 D HN 0.780 nan 8.370 nan 0.000 0.499 66 G N 3.627 112.389 108.800 -0.063 0.000 3.434 66 G HA2 -0.105 3.868 3.960 0.021 0.000 0.258 66 G HA3 -0.105 3.868 3.960 0.021 0.000 0.258 66 G C 0.997 175.853 174.900 -0.074 0.000 1.128 66 G CA -0.337 44.728 45.100 -0.058 0.000 0.792 66 G HN 0.505 nan 8.290 nan 0.000 0.539 67 N N 0.059 118.688 118.700 -0.119 0.000 2.607 67 N HA 0.174 4.927 4.740 0.021 0.000 0.207 67 N C 1.696 177.037 175.510 -0.282 0.000 1.040 67 N CA 1.640 54.624 53.050 -0.111 0.000 0.947 67 N CB 0.550 38.995 38.487 -0.071 0.000 1.293 67 N HN 0.305 nan 8.380 nan 0.000 0.446 68 G N 0.551 109.054 108.800 -0.495 0.000 2.541 68 G HA2 -0.229 3.744 3.960 0.021 0.000 0.201 68 G HA3 -0.229 3.744 3.960 0.021 0.000 0.201 68 G C 0.965 175.438 174.900 -0.711 0.000 1.026 68 G CA 0.429 44.797 45.100 -1.220 0.000 0.687 68 G HN 0.517 nan 8.290 nan 0.000 0.492 69 H N 1.311 120.189 119.070 -0.320 0.000 2.289 69 H HA -0.157 4.412 4.556 0.023 0.000 0.294 69 H C 2.750 178.071 175.328 -0.012 0.000 1.095 69 H CA 3.077 59.092 56.048 -0.056 0.000 1.256 69 H CB -0.586 29.174 29.762 -0.003 0.000 1.359 69 H HN 0.483 nan 8.280 nan 0.000 0.487 70 G N -0.910 107.927 108.800 0.063 0.000 2.402 70 G HA2 -0.229 3.744 3.960 0.021 0.000 0.216 70 G HA3 -0.229 3.744 3.960 0.021 0.000 0.216 70 G C 1.823 176.724 174.900 0.001 0.000 1.162 70 G CA 1.198 46.324 45.100 0.044 0.000 0.777 70 G HN 0.405 nan 8.290 nan 0.000 0.539 71 T N -0.258 114.273 114.554 -0.039 0.000 2.803 71 T HA -0.126 4.236 4.350 0.021 0.000 0.269 71 T C 1.991 176.739 174.700 0.079 0.000 1.052 71 T CA 1.231 63.350 62.100 0.032 0.000 1.136 71 T CB -0.344 68.502 68.868 -0.036 0.000 0.864 71 T HN 0.401 nan 8.240 nan 0.000 0.467 72 H N 0.029 119.072 119.070 -0.046 0.000 2.326 72 H HA -0.067 4.500 4.556 0.019 0.000 0.301 72 H C 2.340 177.651 175.328 -0.029 0.000 1.081 72 H CA 1.524 57.586 56.048 0.022 0.000 1.334 72 H CB -0.296 29.548 29.762 0.136 0.000 1.385 72 H HN 0.364 nan 8.280 nan 0.000 0.504 73 C N 0.877 120.188 119.300 0.019 0.000 2.432 73 C HA -0.039 4.434 4.460 0.021 0.000 0.277 73 C C 3.208 178.174 174.990 -0.040 0.000 1.249 73 C CA 0.868 59.869 59.018 -0.028 0.000 1.725 73 C CB -1.201 26.527 27.740 -0.020 0.000 2.028 73 C HN 0.681 nan 8.230 nan 0.000 0.477 74 A N 1.092 123.907 122.820 -0.008 0.000 1.917 74 A HA -0.022 4.311 4.320 0.021 0.000 0.219 74 A C 2.397 180.052 177.584 0.119 0.000 1.182 74 A CA 2.273 54.295 52.037 -0.024 0.000 0.633 74 A CB -1.319 17.566 19.000 -0.191 0.000 0.819 74 A HN 0.572 nan 8.150 nan 0.000 0.448 75 G N -1.121 107.791 108.800 0.188 0.000 2.446 75 G HA2 -0.196 3.776 3.960 0.021 0.000 0.217 75 G HA3 -0.196 3.776 3.960 0.021 0.000 0.217 75 G C 1.566 176.423 174.900 -0.072 0.000 1.168 75 G CA 1.667 46.812 45.100 0.075 0.000 0.771 75 G HN 0.444 nan 8.290 nan 0.000 0.551 76 T N 0.829 115.269 114.554 -0.190 0.000 2.833 76 T HA -0.088 4.275 4.350 0.021 0.000 0.269 76 T C 2.508 177.043 174.700 -0.275 0.000 1.054 76 T CA 1.114 63.028 62.100 -0.311 0.000 1.135 76 T CB -0.161 68.461 68.868 -0.409 0.000 0.869 76 T HN 0.087 nan 8.240 nan 0.000 0.466 77 V N 0.639 120.461 119.914 -0.153 0.000 2.229 77 V HA 0.084 4.217 4.120 0.021 0.000 0.243 77 V C 2.003 178.038 176.094 -0.099 0.000 1.042 77 V CA 1.872 64.103 62.300 -0.114 0.000 1.000 77 V CB -0.654 31.124 31.823 -0.074 0.000 0.637 77 V HN 0.585 nan 8.190 nan 0.000 0.446 78 G N 0.008 108.781 108.800 -0.045 0.000 5.102 78 G HA2 0.350 4.322 3.960 0.021 0.000 0.212 78 G HA3 0.350 4.322 3.960 0.021 0.000 0.212 78 G C -0.051 174.871 174.900 0.036 0.000 0.832 78 G CA 0.502 45.579 45.100 -0.038 0.000 0.718 78 G HN 0.543 nan 8.290 nan 0.000 0.506 79 S N -0.708 115.013 115.700 0.034 0.000 2.632 79 S HA 0.426 4.909 4.470 0.021 0.000 0.271 79 S C 1.487 176.005 174.600 -0.138 0.000 1.260 79 S CA -0.399 57.787 58.200 -0.023 0.000 1.010 79 S CB 2.316 65.408 63.200 -0.179 0.000 0.965 79 S HN 0.366 nan 8.310 nan 0.000 0.534 80 R N 0.616 121.016 120.500 -0.167 0.000 2.103 80 R HA -0.123 4.230 4.340 0.021 0.000 0.234 80 R C 1.889 178.016 176.300 -0.289 0.000 1.132 80 R CA 2.478 58.468 56.100 -0.185 0.000 0.925 80 R CB -1.152 29.054 30.300 -0.157 0.000 0.842 80 R HN 0.851 nan 8.270 nan 0.000 0.430 81 T N -0.695 113.562 114.554 -0.494 0.000 2.937 81 T HA -0.034 4.329 4.350 0.021 0.000 0.260 81 T C 0.870 175.082 174.700 -0.813 0.000 1.051 81 T CA 1.037 62.673 62.100 -0.774 0.000 1.141 81 T CB -0.075 68.039 68.868 -1.257 0.000 0.879 81 T HN 0.321 nan 8.240 nan 0.000 0.459 82 Y N 1.006 121.192 120.300 -0.190 0.000 2.458 82 Y HA 0.517 5.076 4.550 0.015 0.000 0.256 82 Y C 1.406 177.128 175.900 -0.297 0.000 1.159 82 Y CA -1.303 56.655 58.100 -0.236 0.000 1.261 82 Y CB -0.018 38.287 38.460 -0.259 0.000 1.119 82 Y HN 0.123 nan 8.280 nan 0.000 0.524 83 G N -0.700 107.978 108.800 -0.203 0.000 2.441 83 G HA2 0.429 4.402 3.960 0.021 0.000 0.334 83 G HA3 0.429 4.402 3.960 0.021 0.000 0.334 83 G C 0.536 175.263 174.900 -0.289 0.000 1.161 83 G CA -0.410 44.550 45.100 -0.233 0.000 0.935 83 G HN -0.030 nan 8.290 nan 0.000 0.488 84 V N 1.226 120.955 119.914 -0.308 0.000 2.270 84 V HA 0.030 4.162 4.120 0.021 0.000 0.245 84 V C 1.980 177.962 176.094 -0.187 0.000 1.043 84 V CA 2.183 64.312 62.300 -0.285 0.000 1.014 84 V CB -0.442 31.238 31.823 -0.238 0.000 0.645 84 V HN 0.824 nan 8.190 nan 0.000 0.447 85 A N -0.424 122.320 122.820 -0.125 0.000 2.801 85 A HA 0.392 4.725 4.320 0.021 0.000 0.344 85 A C 0.955 178.501 177.584 -0.063 0.000 1.322 85 A CA -0.456 51.556 52.037 -0.041 0.000 0.913 85 A CB 0.093 19.117 19.000 0.041 0.000 1.140 85 A HN 0.430 nan 8.150 nan 0.000 0.487 86 K N 0.489 120.819 120.400 -0.117 0.000 2.442 86 K HA -0.078 4.255 4.320 0.021 0.000 0.198 86 K C 0.581 177.157 176.600 -0.040 0.000 1.042 86 K CA 1.138 57.362 56.287 -0.105 0.000 0.958 86 K CB 0.059 32.458 32.500 -0.168 0.000 0.766 86 K HN 0.552 nan 8.250 nan 0.000 0.474 87 K N 0.141 120.535 120.400 -0.011 0.000 2.506 87 K HA 0.094 4.427 4.320 0.021 0.000 0.204 87 K C -0.007 176.582 176.600 -0.018 0.000 1.045 87 K CA -0.140 56.145 56.287 -0.003 0.000 1.074 87 K CB 1.338 33.850 32.500 0.020 0.000 0.842 87 K HN -0.084 nan 8.250 nan 0.000 0.514 88 T N 0.922 115.457 114.554 -0.032 0.000 2.788 88 T HA 0.122 4.484 4.350 0.021 0.000 0.287 88 T C -0.182 174.438 174.700 -0.133 0.000 1.007 88 T CA -0.250 61.813 62.100 -0.061 0.000 1.005 88 T CB 0.679 69.515 68.868 -0.052 0.000 1.012 88 T HN -0.011 nan 8.240 nan 0.000 0.530 89 Q N 1.646 121.325 119.800 -0.202 0.000 2.230 89 Q HA 0.513 4.866 4.340 0.021 0.000 0.253 89 Q C -0.887 174.775 176.000 -0.564 0.000 0.919 89 Q CA -0.386 55.182 55.803 -0.392 0.000 0.908 89 Q CB 1.814 30.292 28.738 -0.433 0.000 1.245 89 Q HN 0.524 nan 8.270 nan 0.000 0.437 90 L N 2.343 123.131 121.223 -0.725 0.000 2.365 90 L HA 0.540 4.893 4.340 0.021 0.000 0.273 90 L C -0.998 175.340 176.870 -0.887 0.000 1.000 90 L CA -0.554 53.885 54.840 -0.668 0.000 0.819 90 L CB 1.163 42.903 42.059 -0.533 0.000 1.284 90 L HN 0.423 nan 8.230 nan 0.000 0.418 91 F N 0.485 120.218 119.950 -0.361 0.000 2.507 91 F HA 0.620 5.160 4.527 0.023 0.000 0.325 91 F C 0.733 176.429 175.800 -0.174 0.000 1.116 91 F CA -0.917 56.881 58.000 -0.337 0.000 0.930 91 F CB 1.994 40.604 39.000 -0.650 0.000 1.146 91 F HN 0.372 nan 8.300 nan 0.000 0.447 92 G N 1.972 110.820 108.800 0.080 0.000 2.325 92 G HA2 0.539 4.512 3.960 0.021 0.000 0.298 92 G HA3 0.539 4.512 3.960 0.021 0.000 0.298 92 G C -1.407 173.571 174.900 0.130 0.000 1.134 92 G CA -0.515 44.623 45.100 0.065 0.000 0.876 92 G HN 0.469 nan 8.290 nan 0.000 0.452 93 V N 2.966 122.977 119.914 0.161 0.000 2.350 93 V HA 0.306 4.439 4.120 0.021 0.000 0.285 93 V C 0.245 176.428 176.094 0.149 0.000 1.014 93 V CA -0.929 61.468 62.300 0.161 0.000 0.831 93 V CB 1.503 33.480 31.823 0.256 0.000 1.000 93 V HN 0.786 nan 8.190 nan 0.000 0.433 94 K N 4.177 124.657 120.400 0.134 0.000 2.206 94 K HA 0.308 4.641 4.320 0.021 0.000 0.268 94 K C 0.693 177.497 176.600 0.340 0.000 1.111 94 K CA -0.235 56.169 56.287 0.193 0.000 0.955 94 K CB 0.847 33.446 32.500 0.163 0.000 1.406 94 K HN 0.648 nan 8.250 nan 0.000 0.427 95 V N 1.979 122.058 119.914 0.275 0.000 3.565 95 V HA 0.258 4.390 4.120 0.021 0.000 0.260 95 V C 0.383 176.667 176.094 0.316 0.000 1.231 95 V CA -0.130 62.314 62.300 0.240 0.000 1.100 95 V CB -0.315 31.552 31.823 0.073 0.000 0.807 95 V HN 0.442 nan 8.190 nan 0.000 0.454 96 L N 2.339 123.702 121.223 0.233 0.000 2.334 96 L HA 0.576 4.929 4.340 0.021 0.000 0.276 96 L C -0.274 176.520 176.870 -0.126 0.000 1.014 96 L CA -0.794 54.095 54.840 0.082 0.000 0.815 96 L CB 1.814 43.876 42.059 0.005 0.000 1.268 96 L HN 0.314 nan 8.230 nan 0.000 0.428 97 D N -0.208 119.937 120.400 -0.424 0.000 2.383 97 D HA 0.005 4.657 4.640 0.021 0.000 0.248 97 D C 0.421 176.552 176.300 -0.281 0.000 1.170 97 D CA -0.419 53.187 54.000 -0.657 0.000 0.977 97 D CB 0.697 40.970 40.800 -0.879 0.000 1.120 97 D HN 0.377 nan 8.370 nan 0.000 0.481 98 D N -0.552 119.715 120.400 -0.222 0.000 2.271 98 D HA -0.148 4.505 4.640 0.021 0.000 0.207 98 D C 0.822 177.069 176.300 -0.088 0.000 0.983 98 D CA 0.773 54.704 54.000 -0.115 0.000 0.878 98 D CB -0.138 40.617 40.800 -0.076 0.000 0.920 98 D HN 0.366 nan 8.370 nan 0.000 0.479 99 N N -0.374 118.262 118.700 -0.106 0.000 2.398 99 N HA 0.040 4.793 4.740 0.021 0.000 0.188 99 N C 1.219 176.684 175.510 -0.075 0.000 1.122 99 N CA 0.764 53.771 53.050 -0.072 0.000 0.866 99 N CB 0.870 39.319 38.487 -0.063 0.000 0.970 99 N HN 0.219 nan 8.380 nan 0.000 0.462 100 G N 0.207 108.946 108.800 -0.101 0.000 2.148 100 G HA2 -0.262 3.711 3.960 0.021 0.000 0.254 100 G HA3 -0.262 3.711 3.960 0.021 0.000 0.254 100 G C -0.058 174.788 174.900 -0.090 0.000 0.981 100 G CA 0.538 45.577 45.100 -0.103 0.000 0.670 100 G HN 0.351 nan 8.290 nan 0.000 0.528 101 S N -0.705 114.941 115.700 -0.089 0.000 2.687 101 S HA 0.864 5.347 4.470 0.021 0.000 0.283 101 S C 0.374 174.960 174.600 -0.023 0.000 1.170 101 S CA -0.038 58.129 58.200 -0.056 0.000 1.008 101 S CB 2.249 65.421 63.200 -0.047 0.000 1.026 101 S HN 1.746 nan 8.310 nan 0.000 0.541 102 G N -0.235 108.576 108.800 0.018 0.000 2.682 102 G HA2 0.535 4.508 3.960 0.021 0.000 0.300 102 G HA3 0.535 4.508 3.960 0.021 0.000 0.300 102 G C -1.013 173.912 174.900 0.043 0.000 1.396 102 G CA -0.577 44.575 45.100 0.087 0.000 1.104 102 G HN 0.868 nan 8.290 nan 0.000 0.587 103 Q N 0.968 120.791 119.800 0.038 0.000 2.354 103 Q HA 0.491 4.844 4.340 0.021 0.000 0.244 103 Q C 0.870 176.918 176.000 0.079 0.000 0.969 103 Q CA -0.518 55.279 55.803 -0.010 0.000 0.885 103 Q CB 0.504 29.232 28.738 -0.017 0.000 1.241 103 Q HN 0.705 nan 8.270 nan 0.000 0.461 104 Y N 0.900 121.166 120.300 -0.057 0.000 2.207 104 Y HA -0.215 4.347 4.550 0.021 0.000 0.287 104 Y C 2.903 178.743 175.900 -0.100 0.000 1.156 104 Y CA 2.120 60.175 58.100 -0.074 0.000 1.182 104 Y CB -0.794 37.625 38.460 -0.068 0.000 0.979 104 Y HN 0.847 nan 8.280 nan 0.000 0.521 105 S N -1.559 114.183 115.700 0.069 0.000 2.399 105 S HA -0.220 4.263 4.470 0.021 0.000 0.231 105 S C 2.170 176.692 174.600 -0.129 0.000 1.022 105 S CA 1.632 59.814 58.200 -0.029 0.000 0.983 105 S CB -1.160 62.022 63.200 -0.030 0.000 0.803 105 S HN 0.553 nan 8.310 nan 0.000 0.480 106 T N 2.016 116.470 114.554 -0.167 0.000 2.821 106 T HA -0.042 4.321 4.350 0.021 0.000 0.267 106 T C 1.840 176.291 174.700 -0.415 0.000 1.046 106 T CA 1.196 63.056 62.100 -0.400 0.000 1.139 106 T CB -0.808 67.758 68.868 -0.502 0.000 0.871 106 T HN 0.623 nan 8.240 nan 0.000 0.454 107 I N -0.645 119.822 120.570 -0.173 0.000 2.439 107 I HA 0.128 4.310 4.170 0.021 0.000 0.251 107 I C 2.138 178.168 176.117 -0.144 0.000 1.139 107 I CA 1.279 62.499 61.300 -0.133 0.000 1.438 107 I CB -0.437 37.540 38.000 -0.038 0.000 1.085 107 I HN 0.253 nan 8.210 nan 0.000 0.427 108 I N 1.418 121.904 120.570 -0.140 0.000 2.315 108 I HA -0.182 4.001 4.170 0.021 0.000 0.248 108 I C 2.822 178.878 176.117 -0.102 0.000 1.117 108 I CA 1.252 62.481 61.300 -0.118 0.000 1.404 108 I CB -0.569 37.370 38.000 -0.101 0.000 1.071 108 I HN 0.367 nan 8.210 nan 0.000 0.419 109 A N 0.818 123.540 122.820 -0.163 0.000 1.902 109 A HA -0.133 4.200 4.320 0.021 0.000 0.217 109 A C 2.432 180.016 177.584 0.001 0.000 1.181 109 A CA 1.878 53.846 52.037 -0.114 0.000 0.623 109 A CB -1.423 17.456 19.000 -0.201 0.000 0.818 109 A HN 0.455 nan 8.150 nan 0.000 0.443 110 G N -0.760 107.948 108.800 -0.152 0.000 2.422 110 G HA2 -0.198 3.775 3.960 0.021 0.000 0.218 110 G HA3 -0.198 3.775 3.960 0.021 0.000 0.218 110 G C 1.627 176.626 174.900 0.164 0.000 1.146 110 G CA 1.150 46.324 45.100 0.123 0.000 0.769 110 G HN 0.478 nan 8.290 nan 0.000 0.547 111 M N 0.636 120.259 119.600 0.038 0.000 2.132 111 M HA -0.011 4.482 4.480 0.021 0.000 0.263 111 M C 2.062 178.355 176.300 -0.012 0.000 1.065 111 M CA 1.264 56.566 55.300 0.003 0.000 1.122 111 M CB -0.280 32.297 32.600 -0.040 0.000 1.365 111 M HN 0.083 nan 8.290 nan 0.000 0.411 112 D N 0.275 120.680 120.400 0.008 0.000 2.144 112 D HA -0.163 4.490 4.640 0.021 0.000 0.199 112 D C 1.707 177.996 176.300 -0.019 0.000 0.984 112 D CA 1.217 55.209 54.000 -0.013 0.000 0.834 112 D CB -0.456 40.348 40.800 0.005 0.000 0.955 112 D HN 0.273 nan 8.370 nan 0.000 0.465 113 F N 2.157 122.088 119.950 -0.031 0.000 2.043 113 F HA -0.273 4.267 4.527 0.021 0.000 0.297 113 F C 2.306 178.035 175.800 -0.118 0.000 1.121 113 F CA 1.297 59.281 58.000 -0.028 0.000 1.199 113 F CB -0.518 38.520 39.000 0.063 0.000 0.968 113 F HN -0.232 nan 8.300 nan 0.000 0.478 114 V N 0.889 120.699 119.914 -0.174 0.000 2.324 114 V HA -0.378 3.754 4.120 0.021 0.000 0.250 114 V C 2.770 178.530 176.094 -0.556 0.000 1.060 114 V CA 2.038 64.013 62.300 -0.541 0.000 1.042 114 V CB -1.744 29.796 31.823 -0.472 0.000 0.650 114 V HN 0.561 nan 8.190 nan 0.000 0.450 115 A N -1.208 121.411 122.820 -0.334 0.000 2.019 115 A HA -0.226 4.107 4.320 0.021 0.000 0.219 115 A C 2.513 179.939 177.584 -0.263 0.000 1.164 115 A CA 2.281 54.166 52.037 -0.255 0.000 0.644 115 A CB -0.519 18.386 19.000 -0.159 0.000 0.805 115 A HN 0.498 nan 8.150 nan 0.000 0.449 116 S N -0.867 114.636 115.700 -0.329 0.000 2.387 116 S HA -0.107 4.376 4.470 0.021 0.000 0.221 116 S C 1.812 176.185 174.600 -0.379 0.000 1.041 116 S CA 1.224 59.241 58.200 -0.306 0.000 0.959 116 S CB -0.340 62.688 63.200 -0.288 0.000 0.843 116 S HN 0.627 nan 8.310 nan 0.000 0.488 117 D N 1.558 121.570 120.400 -0.645 0.000 2.149 117 D HA -0.178 4.475 4.640 0.021 0.000 0.198 117 D C 2.032 178.145 176.300 -0.313 0.000 0.990 117 D CA 1.493 55.132 54.000 -0.601 0.000 0.839 117 D CB -0.253 39.960 40.800 -0.979 0.000 0.948 117 D HN 0.581 nan 8.370 nan 0.000 0.460 118 K N 0.210 120.439 120.400 -0.285 0.000 2.211 118 K HA -0.211 4.122 4.320 0.021 0.000 0.204 118 K C 1.355 177.903 176.600 -0.087 0.000 1.047 118 K CA 1.634 57.857 56.287 -0.108 0.000 0.935 118 K CB -0.431 32.007 32.500 -0.104 0.000 0.728 118 K HN 0.218 nan 8.250 nan 0.000 0.452 119 N N 1.213 119.839 118.700 -0.123 0.000 2.381 119 N HA -0.131 4.622 4.740 0.021 0.000 0.182 119 N C 0.437 175.903 175.510 -0.074 0.000 1.025 119 N CA 1.259 54.257 53.050 -0.087 0.000 0.888 119 N CB -0.110 38.322 38.487 -0.091 0.000 0.965 119 N HN 0.537 nan 8.380 nan 0.000 0.438 120 N N -0.059 118.584 118.700 -0.094 0.000 2.273 120 N HA 0.101 4.854 4.740 0.021 0.000 0.231 120 N C -0.618 174.851 175.510 -0.068 0.000 1.134 120 N CA -0.168 52.838 53.050 -0.073 0.000 0.856 120 N CB 0.487 38.929 38.487 -0.075 0.000 1.068 120 N HN -0.109 nan 8.380 nan 0.000 0.510 121 R N 0.141 120.602 120.500 -0.064 0.000 2.732 121 R HA 0.334 4.687 4.340 0.021 0.000 0.278 121 R C -0.863 175.452 176.300 0.024 0.000 0.976 121 R CA -0.707 55.371 56.100 -0.036 0.000 0.963 121 R CB 0.575 30.828 30.300 -0.078 0.000 1.150 121 R HN 0.143 nan 8.270 nan 0.000 0.478 122 N N 0.345 119.081 118.700 0.061 0.000 2.558 122 N HA 0.180 4.933 4.740 0.021 0.000 0.233 122 N C -1.277 174.281 175.510 0.081 0.000 1.038 122 N CA -0.157 52.927 53.050 0.057 0.000 0.934 122 N CB 0.302 38.815 38.487 0.044 0.000 1.175 122 N HN 0.411 nan 8.380 nan 0.000 0.512 123 c N 5.586 124.229 118.600 0.072 0.000 3.495 123 c HA 0.303 4.886 4.570 0.021 0.000 0.201 123 c C -1.077 173.042 174.090 0.049 0.000 1.408 123 c CA -0.964 55.413 56.329 0.080 0.000 1.367 123 c CB 0.525 43.110 42.510 0.125 0.000 1.845 123 c HN 0.625 nan 8.230 nan 0.000 0.500 124 P HA -0.167 nan 4.420 nan 0.000 0.216 124 P C 1.445 178.752 177.300 0.011 0.000 1.150 124 P CA 1.583 64.694 63.100 0.017 0.000 0.843 124 P CB 0.194 31.900 31.700 0.011 0.000 0.787 125 K N -0.941 119.467 120.400 0.013 0.000 2.418 125 K HA 0.274 4.607 4.320 0.021 0.000 0.195 125 K C 1.319 177.925 176.600 0.010 0.000 1.035 125 K CA 0.756 57.045 56.287 0.003 0.000 1.003 125 K CB 0.006 32.504 32.500 -0.005 0.000 0.793 125 K HN 0.305 nan 8.250 nan 0.000 0.494 126 G N -0.149 108.669 108.800 0.029 0.000 2.353 126 G HA2 -0.012 3.961 3.960 0.021 0.000 0.424 126 G HA3 -0.012 3.961 3.960 0.021 0.000 0.424 126 G C -1.627 173.317 174.900 0.074 0.000 1.320 126 G CA -0.901 44.223 45.100 0.039 0.000 0.995 126 G HN -0.113 nan 8.290 nan 0.000 0.580 127 V N -0.555 119.410 119.914 0.083 0.000 2.709 127 V HA 0.797 4.930 4.120 0.021 0.000 0.308 127 V C -0.002 176.167 176.094 0.126 0.000 1.062 127 V CA -0.763 61.620 62.300 0.140 0.000 0.901 127 V CB 1.708 33.626 31.823 0.159 0.000 1.003 127 V HN 1.042 nan 8.190 nan 0.000 0.425 128 V N 2.249 122.266 119.914 0.172 0.000 2.823 128 V HA 0.937 5.070 4.120 0.021 0.000 0.312 128 V C -0.045 176.168 176.094 0.199 0.000 1.072 128 V CA -0.589 61.797 62.300 0.142 0.000 0.937 128 V CB 2.120 34.008 31.823 0.108 0.000 1.013 128 V HN 1.077 nan 8.190 nan 0.000 0.430 129 A N 1.902 124.805 122.820 0.139 0.000 2.356 129 A HA 0.805 5.138 4.320 0.021 0.000 0.310 129 A C -0.489 177.161 177.584 0.110 0.000 1.075 129 A CA -0.488 51.639 52.037 0.150 0.000 0.746 129 A CB 1.793 20.842 19.000 0.082 0.000 1.221 129 A HN 0.731 nan 8.150 nan 0.000 0.443 130 S N 1.826 117.596 115.700 0.117 0.000 2.530 130 S HA 0.628 5.111 4.470 0.021 0.000 0.322 130 S C -1.185 173.470 174.600 0.091 0.000 1.085 130 S CA -0.353 57.899 58.200 0.087 0.000 1.096 130 S CB -0.035 63.207 63.200 0.070 0.000 0.988 130 S HN 0.552 nan 8.310 nan 0.000 0.466 131 L N 4.747 126.017 121.223 0.078 0.000 2.384 131 L HA 0.410 4.763 4.340 0.021 0.000 0.261 131 L C 0.064 176.988 176.870 0.090 0.000 1.024 131 L CA 0.015 54.902 54.840 0.079 0.000 0.899 131 L CB 1.591 43.681 42.059 0.052 0.000 1.243 131 L HN 0.548 nan 8.230 nan 0.000 0.449 132 S N 5.272 121.050 115.700 0.130 0.000 3.548 132 S HA 0.561 5.044 4.470 0.021 0.000 0.195 132 S C -0.204 174.504 174.600 0.181 0.000 1.432 132 S CA -0.442 57.867 58.200 0.181 0.000 1.087 132 S CB -0.399 62.957 63.200 0.261 0.000 1.337 132 S HN 0.423 nan 8.310 nan 0.000 0.505 133 L N -2.037 119.242 121.223 0.092 0.000 2.630 133 L HA 1.063 5.416 4.340 0.021 0.000 0.258 133 L C -0.293 176.609 176.870 0.052 0.000 1.072 133 L CA -0.859 54.007 54.840 0.044 0.000 0.885 133 L CB 1.109 43.184 42.059 0.028 0.000 1.502 133 L HN 0.391 nan 8.230 nan 0.000 0.406 134 G N -1.787 107.054 108.800 0.068 0.000 2.349 134 G HA2 0.667 4.640 3.960 0.021 0.000 0.294 134 G HA3 0.667 4.640 3.960 0.021 0.000 0.294 134 G C -1.208 173.802 174.900 0.183 0.000 1.380 134 G CA 0.155 45.321 45.100 0.110 0.000 0.811 134 G HN 1.354 nan 8.290 nan 0.000 0.519 135 G N -1.753 107.208 108.800 0.269 0.000 2.634 135 G HA2 0.768 4.741 3.960 0.021 0.000 0.309 135 G HA3 0.768 4.741 3.960 0.021 0.000 0.309 135 G C 0.236 175.339 174.900 0.338 0.000 1.299 135 G CA 0.476 45.762 45.100 0.311 0.000 0.798 135 G HN 1.617 nan 8.290 nan 0.000 0.490 136 G N -1.429 107.513 108.800 0.237 0.000 2.664 136 G HA2 0.399 4.372 3.960 0.021 0.000 0.242 136 G HA3 0.399 4.372 3.960 0.021 0.000 0.242 136 G C -0.080 174.914 174.900 0.156 0.000 1.225 136 G CA -0.060 45.108 45.100 0.114 0.000 0.849 136 G HN 0.842 nan 8.290 nan 0.000 0.581 137 Y N 0.557 120.837 120.300 -0.033 0.000 2.904 137 Y HA 0.263 4.826 4.550 0.021 0.000 0.336 137 Y C 0.662 176.599 175.900 0.061 0.000 1.263 137 Y CA 1.160 59.254 58.100 -0.011 0.000 1.547 137 Y CB 0.529 38.951 38.460 -0.063 0.000 1.272 137 Y HN 0.561 nan 8.280 nan 0.000 0.596 138 S N 3.423 118.575 115.700 -0.914 0.000 2.626 138 S HA 0.283 4.766 4.470 0.021 0.000 0.275 138 S C 0.308 174.415 174.600 -0.822 0.000 1.175 138 S CA -0.230 57.606 58.200 -0.608 0.000 0.982 138 S CB 0.541 63.618 63.200 -0.204 0.000 1.093 138 S HN 0.883 nan 8.310 nan 0.000 0.472 139 S N 3.719 119.101 115.700 -0.529 0.000 2.402 139 S HA -0.083 4.400 4.470 0.021 0.000 0.229 139 S C 1.730 176.210 174.600 -0.201 0.000 1.021 139 S CA 1.475 59.508 58.200 -0.278 0.000 0.974 139 S CB -0.650 62.552 63.200 0.002 0.000 0.800 139 S HN 0.678 nan 8.310 nan 0.000 0.484 140 S N 1.619 117.214 115.700 -0.174 0.000 2.383 140 S HA 0.018 4.501 4.470 0.021 0.000 0.227 140 S C 1.960 176.442 174.600 -0.196 0.000 1.026 140 S CA 1.008 59.126 58.200 -0.137 0.000 0.981 140 S CB -0.581 62.566 63.200 -0.088 0.000 0.818 140 S HN 0.398 nan 8.310 nan 0.000 0.472 141 V N 2.996 122.718 119.914 -0.320 0.000 2.295 141 V HA -0.181 3.952 4.120 0.021 0.000 0.246 141 V C 2.170 178.100 176.094 -0.274 0.000 1.049 141 V CA 1.667 63.731 62.300 -0.394 0.000 1.024 141 V CB -0.892 30.492 31.823 -0.730 0.000 0.648 141 V HN 0.382 nan 8.190 nan 0.000 0.447 142 N N 0.406 118.944 118.700 -0.269 0.000 2.069 142 N HA -0.172 4.581 4.740 0.021 0.000 0.191 142 N C 2.142 177.586 175.510 -0.111 0.000 1.031 142 N CA 1.930 54.878 53.050 -0.170 0.000 0.852 142 N CB -0.650 37.746 38.487 -0.151 0.000 1.018 142 N HN 0.521 nan 8.380 nan 0.000 0.423 143 S N 0.015 115.650 115.700 -0.108 0.000 2.419 143 S HA 0.017 4.500 4.470 0.021 0.000 0.233 143 S C 1.922 176.478 174.600 -0.073 0.000 1.016 143 S CA 1.119 59.277 58.200 -0.071 0.000 0.974 143 S CB -0.217 62.948 63.200 -0.058 0.000 0.786 143 S HN 0.350 nan 8.310 nan 0.000 0.492 144 A N 1.461 124.223 122.820 -0.097 0.000 1.898 144 A HA 0.333 4.666 4.320 0.021 0.000 0.216 144 A C 2.550 180.089 177.584 -0.076 0.000 1.181 144 A CA 1.633 53.617 52.037 -0.088 0.000 0.620 144 A CB -1.463 17.471 19.000 -0.110 0.000 0.819 144 A HN 0.870 nan 8.150 nan 0.000 0.442 145 A N -0.062 122.709 122.820 -0.082 0.000 1.902 145 A HA 0.173 4.506 4.320 0.021 0.000 0.217 145 A C 2.502 180.060 177.584 -0.044 0.000 1.181 145 A CA 2.044 54.044 52.037 -0.061 0.000 0.623 145 A CB -1.014 17.949 19.000 -0.062 0.000 0.818 145 A HN 1.023 nan 8.150 nan 0.000 0.443 146 A N -0.438 122.356 122.820 -0.042 0.000 1.877 146 A HA -0.186 4.147 4.320 0.021 0.000 0.216 146 A C 2.261 179.826 177.584 -0.031 0.000 1.186 146 A CA 1.691 53.711 52.037 -0.029 0.000 0.620 146 A CB -0.525 18.461 19.000 -0.023 0.000 0.822 146 A HN 0.519 nan 8.150 nan 0.000 0.443 147 R N -1.205 119.272 120.500 -0.039 0.000 2.083 147 R HA -0.168 4.184 4.340 0.021 0.000 0.237 147 R C 2.141 178.413 176.300 -0.048 0.000 1.137 147 R CA 1.689 57.764 56.100 -0.042 0.000 0.951 147 R CB -0.513 29.759 30.300 -0.047 0.000 0.851 147 R HN 0.498 nan 8.270 nan 0.000 0.434 148 L N 1.187 122.378 121.223 -0.053 0.000 2.012 148 L HA -0.241 4.112 4.340 0.021 0.000 0.210 148 L C 2.338 179.179 176.870 -0.049 0.000 1.073 148 L CA 2.045 56.848 54.840 -0.062 0.000 0.748 148 L CB -0.740 41.282 42.059 -0.061 0.000 0.891 148 L HN 0.156 nan 8.230 nan 0.000 0.431 149 Q N -0.631 119.149 119.800 -0.033 0.000 2.124 149 Q HA -0.195 4.158 4.340 0.021 0.000 0.202 149 Q C 2.319 178.307 176.000 -0.020 0.000 0.977 149 Q CA 2.214 58.005 55.803 -0.019 0.000 0.850 149 Q CB -0.371 28.362 28.738 -0.008 0.000 0.901 149 Q HN 0.723 nan 8.270 nan 0.000 0.429 150 S N -0.852 114.833 115.700 -0.024 0.000 2.428 150 S HA -0.111 4.372 4.470 0.021 0.000 0.230 150 S C 1.923 176.507 174.600 -0.028 0.000 1.014 150 S CA 0.965 59.152 58.200 -0.021 0.000 0.957 150 S CB -0.590 62.598 63.200 -0.020 0.000 0.784 150 S HN 0.521 nan 8.310 nan 0.000 0.499 151 S N 0.710 116.386 115.700 -0.040 0.000 2.507 151 S HA 0.288 4.771 4.470 0.021 0.000 0.235 151 S C 1.500 176.073 174.600 -0.044 0.000 0.988 151 S CA 0.823 58.993 58.200 -0.050 0.000 0.944 151 S CB -0.888 62.269 63.200 -0.072 0.000 0.762 151 S HN 1.708 nan 8.310 nan 0.000 0.526 152 G N -0.480 108.301 108.800 -0.032 0.000 2.151 152 G HA2 -0.098 3.874 3.960 0.021 0.000 0.156 152 G HA3 -0.098 3.874 3.960 0.021 0.000 0.156 152 G C -0.322 174.570 174.900 -0.013 0.000 1.017 152 G CA -0.248 44.839 45.100 -0.021 0.000 0.686 152 G HN 0.689 nan 8.290 nan 0.000 0.503 153 V N 1.941 121.845 119.914 -0.016 0.000 2.495 153 V HA 0.630 4.763 4.120 0.021 0.000 0.298 153 V C 0.779 176.882 176.094 0.015 0.000 1.031 153 V CA -1.018 61.281 62.300 -0.001 0.000 0.871 153 V CB 1.821 33.625 31.823 -0.032 0.000 0.988 153 V HN 0.417 nan 8.190 nan 0.000 0.432 154 M N 5.730 125.352 119.600 0.037 0.000 2.435 154 M HA 0.215 4.707 4.480 0.021 0.000 0.338 154 M C -0.856 175.472 176.300 0.047 0.000 1.628 154 M CA 0.408 55.734 55.300 0.044 0.000 1.215 154 M CB 0.403 33.036 32.600 0.056 0.000 1.905 154 M HN 0.450 nan 8.290 nan 0.000 0.457 155 V N 5.705 125.639 119.914 0.033 0.000 2.407 155 V HA 0.645 4.778 4.120 0.021 0.000 0.278 155 V C 0.249 176.365 176.094 0.036 0.000 1.037 155 V CA -0.756 61.562 62.300 0.031 0.000 0.900 155 V CB 0.924 32.754 31.823 0.012 0.000 0.983 155 V HN 0.892 nan 8.190 nan 0.000 0.459 156 A N 5.185 128.032 122.820 0.044 0.000 2.343 156 A HA 0.877 5.210 4.320 0.021 0.000 0.308 156 A C -0.643 176.964 177.584 0.040 0.000 1.092 156 A CA -0.566 51.496 52.037 0.042 0.000 0.751 156 A CB 1.759 20.791 19.000 0.053 0.000 1.203 156 A HN 1.348 nan 8.150 nan 0.000 0.452 157 V N 0.131 120.062 119.914 0.028 0.000 2.735 157 V HA 0.916 5.049 4.120 0.021 0.000 0.310 157 V C 0.289 176.397 176.094 0.022 0.000 1.061 157 V CA -0.485 61.832 62.300 0.028 0.000 0.913 157 V CB 1.145 32.978 31.823 0.018 0.000 1.005 157 V HN 1.778 nan 8.190 nan 0.000 0.428 158 A N 3.227 126.070 122.820 0.038 0.000 2.462 158 A HA 0.693 5.026 4.320 0.021 0.000 0.243 158 A C 1.443 179.034 177.584 0.011 0.000 1.076 158 A CA 0.258 52.317 52.037 0.036 0.000 0.773 158 A CB 0.705 19.747 19.000 0.069 0.000 1.010 158 A HN 2.118 nan 8.150 nan 0.000 0.493 159 A N 2.008 124.818 122.820 -0.016 0.000 2.016 159 A HA 0.475 4.808 4.320 0.021 0.000 0.217 159 A C 1.453 178.992 177.584 -0.076 0.000 1.162 159 A CA 1.441 53.452 52.037 -0.044 0.000 0.662 159 A CB -0.859 18.088 19.000 -0.089 0.000 0.812 159 A HN 2.846 nan 8.150 nan 0.000 0.450 160 G N -1.079 107.689 108.800 -0.053 0.000 2.587 160 G HA2 -0.042 3.931 3.960 0.021 0.000 0.686 160 G HA3 -0.042 3.931 3.960 0.021 0.000 0.686 160 G C -0.794 174.078 174.900 -0.047 0.000 1.236 160 G CA -0.273 44.758 45.100 -0.115 0.000 0.820 160 G HN 0.297 nan 8.290 nan 0.000 0.645 161 N N 1.180 119.863 118.700 -0.028 0.000 2.635 161 N HA 0.156 4.909 4.740 0.021 0.000 0.307 161 N C 0.639 176.176 175.510 0.044 0.000 1.433 161 N CA -0.436 52.685 53.050 0.117 0.000 0.973 161 N CB 0.323 38.831 38.487 0.034 0.000 1.304 161 N HN 0.548 nan 8.380 nan 0.000 0.507 162 N N 0.938 119.585 118.700 -0.089 0.000 2.254 162 N HA -0.039 4.714 4.740 0.021 0.000 0.190 162 N C 0.081 175.593 175.510 0.004 0.000 1.107 162 N CA -0.044 52.962 53.050 -0.073 0.000 0.869 162 N CB 0.272 38.619 38.487 -0.233 0.000 0.983 162 N HN 0.183 nan 8.380 nan 0.000 0.487 163 N N 0.827 119.543 118.700 0.027 0.000 2.725 163 N HA -0.211 4.541 4.740 0.021 0.000 0.251 163 N C -1.008 174.528 175.510 0.043 0.000 1.031 163 N CA 0.695 53.809 53.050 0.106 0.000 0.720 163 N CB -1.034 37.550 38.487 0.163 0.000 0.930 163 N HN 0.445 nan 8.380 nan 0.000 0.543 164 A N -0.495 122.185 122.820 -0.233 0.000 2.530 164 A HA 0.510 4.843 4.320 0.021 0.000 0.288 164 A C -0.847 176.288 177.584 -0.749 0.000 1.172 164 A CA -0.501 51.328 52.037 -0.346 0.000 0.733 164 A CB 0.980 19.995 19.000 0.024 0.000 1.320 164 A HN 0.289 nan 8.150 nan 0.000 0.419 165 D N 0.886 121.001 120.400 -0.476 0.000 2.401 165 D HA 0.305 4.958 4.640 0.021 0.000 0.254 165 D C 1.248 177.567 176.300 0.032 0.000 1.192 165 D CA 0.716 54.549 54.000 -0.278 0.000 0.885 165 D CB 1.372 42.160 40.800 -0.020 0.000 1.147 165 D HN 0.553 nan 8.370 nan 0.000 0.478 166 A N 4.965 127.791 122.820 0.009 0.000 2.216 166 A HA -0.169 4.164 4.320 0.021 0.000 0.214 166 A C 2.053 179.805 177.584 0.281 0.000 1.160 166 A CA 0.736 52.881 52.037 0.180 0.000 0.725 166 A CB -0.316 18.707 19.000 0.039 0.000 0.784 166 A HN 0.756 nan 8.150 nan 0.000 0.472 167 R N -0.167 120.429 120.500 0.161 0.000 2.241 167 R HA -0.060 4.293 4.340 0.021 0.000 0.224 167 R C 0.395 176.734 176.300 0.065 0.000 1.101 167 R CA 1.815 57.974 56.100 0.100 0.000 0.995 167 R CB -0.574 29.748 30.300 0.038 0.000 0.870 167 R HN 0.564 nan 8.270 nan 0.000 0.463 168 N N -0.756 117.945 118.700 0.001 0.000 2.238 168 N HA 0.127 4.880 4.740 0.021 0.000 0.222 168 N C -1.296 173.887 175.510 -0.545 0.000 1.133 168 N CA -0.288 52.593 53.050 -0.282 0.000 0.854 168 N CB 0.492 38.702 38.487 -0.462 0.000 1.041 168 N HN 0.124 nan 8.380 nan 0.000 0.510 169 Y N -0.835 119.550 120.300 0.141 0.000 2.512 169 Y HA 0.514 5.078 4.550 0.023 0.000 0.348 169 Y C -0.155 175.796 175.900 0.085 0.000 0.990 169 Y CA -1.024 57.142 58.100 0.109 0.000 1.033 169 Y CB 1.884 40.380 38.460 0.060 0.000 1.259 169 Y HN -0.267 nan 8.280 nan 0.000 0.461 170 S N 2.493 118.293 115.700 0.167 0.000 2.526 170 S HA 0.400 4.883 4.470 0.021 0.000 0.293 170 S C -2.427 172.159 174.600 -0.024 0.000 1.092 170 S CA -1.385 56.805 58.200 -0.016 0.000 0.980 170 S CB 1.867 64.926 63.200 -0.236 0.000 1.048 170 S HN 0.457 nan 8.310 nan 0.000 0.483 171 P HA 0.242 nan 4.420 nan 0.000 0.256 171 P C 0.804 178.104 177.300 -0.001 0.000 1.384 171 P CA -0.047 63.011 63.100 -0.071 0.000 0.879 171 P CB -0.156 31.495 31.700 -0.082 0.000 1.403 172 A N 1.544 124.391 122.820 0.045 0.000 1.948 172 A HA -0.208 4.124 4.320 0.021 0.000 0.220 172 A C 2.251 179.878 177.584 0.071 0.000 1.177 172 A CA 2.404 54.475 52.037 0.057 0.000 0.636 172 A CB -1.472 17.574 19.000 0.077 0.000 0.815 172 A HN 0.403 nan 8.150 nan 0.000 0.449 173 S N -0.389 115.376 115.700 0.108 0.000 2.561 173 S HA 0.021 4.504 4.470 0.021 0.000 0.225 173 S C 0.638 175.300 174.600 0.102 0.000 0.977 173 S CA 0.616 58.895 58.200 0.132 0.000 0.926 173 S CB -0.250 63.087 63.200 0.229 0.000 0.769 173 S HN 0.541 nan 8.310 nan 0.000 0.533 174 E N 3.403 123.637 120.200 0.057 0.000 2.265 174 E HA 0.227 4.590 4.350 0.021 0.000 0.272 174 E C -1.722 174.900 176.600 0.035 0.000 1.067 174 E CA -2.498 53.924 56.400 0.038 0.000 0.900 174 E CB 0.878 30.577 29.700 -0.002 0.000 1.017 174 E HN 0.111 nan 8.360 nan 0.000 0.431 175 P HA -0.165 nan 4.420 nan 0.000 0.220 175 P C 1.015 178.330 177.300 0.026 0.000 1.148 175 P CA 1.328 64.448 63.100 0.034 0.000 0.803 175 P CB 0.040 31.761 31.700 0.035 0.000 0.782 176 S N -1.016 114.696 115.700 0.020 0.000 2.447 176 S HA -0.024 4.459 4.470 0.021 0.000 0.233 176 S C 1.123 175.732 174.600 0.016 0.000 1.006 176 S CA 0.669 58.879 58.200 0.016 0.000 0.957 176 S CB -1.603 61.602 63.200 0.009 0.000 0.773 176 S HN 0.116 nan 8.310 nan 0.000 0.507 177 V N -1.735 118.187 119.914 0.014 0.000 3.513 177 V HA 0.550 4.682 4.120 0.021 0.000 0.297 177 V C 0.450 176.556 176.094 0.020 0.000 1.058 177 V CA -1.294 61.014 62.300 0.015 0.000 1.003 177 V CB 0.724 32.551 31.823 0.008 0.000 1.236 177 V HN 0.301 nan 8.190 nan 0.000 0.436 178 c N 1.743 120.357 118.600 0.022 0.000 2.184 178 c HA 0.600 5.183 4.570 0.021 0.000 0.328 178 c C 0.646 174.742 174.090 0.009 0.000 1.081 178 c CA -0.123 56.220 56.329 0.023 0.000 1.533 178 c CB -1.426 41.107 42.510 0.038 0.000 1.905 178 c HN 0.979 nan 8.230 nan 0.000 0.439 179 T N 4.273 118.824 114.554 -0.005 0.000 2.761 179 T HA 0.354 4.717 4.350 0.021 0.000 0.296 179 T C -0.024 174.628 174.700 -0.079 0.000 0.934 179 T CA -0.138 61.946 62.100 -0.027 0.000 1.091 179 T CB 0.812 69.670 68.868 -0.017 0.000 0.896 179 T HN 0.430 nan 8.240 nan 0.000 0.515 180 V N 3.417 123.276 119.914 -0.093 0.000 2.384 180 V HA 0.649 4.782 4.120 0.021 0.000 0.287 180 V C 0.885 176.828 176.094 -0.251 0.000 1.020 180 V CA -0.823 61.387 62.300 -0.150 0.000 0.850 180 V CB 1.490 33.285 31.823 -0.047 0.000 0.987 180 V HN 1.026 nan 8.190 nan 0.000 0.436 181 G N 2.969 111.407 108.800 -0.603 0.000 2.522 181 G HA2 0.713 4.686 3.960 0.021 0.000 0.304 181 G HA3 0.713 4.686 3.960 0.021 0.000 0.304 181 G C -0.405 174.361 174.900 -0.223 0.000 1.210 181 G CA -0.130 44.536 45.100 -0.723 0.000 0.960 181 G HN 1.073 nan 8.290 nan 0.000 0.497 182 A N -0.352 122.555 122.820 0.146 0.000 2.355 182 A HA 0.834 5.167 4.320 0.021 0.000 0.324 182 A C 0.239 178.037 177.584 0.356 0.000 1.117 182 A CA -0.042 52.153 52.037 0.263 0.000 0.785 182 A CB 1.487 20.640 19.000 0.254 0.000 1.254 182 A HN 1.658 nan 8.150 nan 0.000 0.453 183 S N 0.482 116.354 115.700 0.286 0.000 2.671 183 S HA 0.818 5.300 4.470 0.021 0.000 0.299 183 S C -0.872 173.893 174.600 0.275 0.000 1.116 183 S CA -0.379 57.945 58.200 0.205 0.000 0.912 183 S CB 1.623 64.925 63.200 0.170 0.000 1.130 183 S HN 0.872 nan 8.310 nan 0.000 0.501 184 D N -0.388 120.091 120.400 0.131 0.000 2.592 184 D HA 0.460 5.113 4.640 0.021 0.000 0.259 184 D C 1.003 176.981 176.300 -0.536 0.000 1.144 184 D CA -0.998 52.990 54.000 -0.020 0.000 1.080 184 D CB 0.506 41.273 40.800 -0.056 0.000 1.225 184 D HN 0.433 nan 8.370 nan 0.000 0.619 185 R N -1.298 118.481 120.500 -1.201 0.000 2.113 185 R HA -0.183 4.170 4.340 0.021 0.000 0.244 185 R C 1.094 176.823 176.300 -0.952 0.000 1.142 185 R CA 1.849 56.955 56.100 -1.657 0.000 0.953 185 R CB -0.596 28.746 30.300 -1.597 0.000 0.860 185 R HN 0.527 nan 8.270 nan 0.000 0.438 186 Y N 0.414 120.497 120.300 -0.361 0.000 2.495 186 Y HA 0.133 4.693 4.550 0.016 0.000 0.293 186 Y C -0.088 175.725 175.900 -0.145 0.000 1.186 186 Y CA -0.191 57.785 58.100 -0.207 0.000 1.266 186 Y CB 0.063 38.426 38.460 -0.162 0.000 1.101 186 Y HN 0.065 nan 8.280 nan 0.000 0.517 187 D N 0.287 120.654 120.400 -0.055 0.000 2.907 187 D HA -0.203 4.450 4.640 0.021 0.000 0.226 187 D C -0.142 176.131 176.300 -0.045 0.000 1.141 187 D CA 0.531 54.515 54.000 -0.026 0.000 0.779 187 D CB -0.927 39.864 40.800 -0.015 0.000 1.095 187 D HN 0.429 nan 8.370 nan 0.000 0.430 188 R N 0.169 120.645 120.500 -0.040 0.000 2.604 188 R HA 0.452 4.804 4.340 0.021 0.000 0.287 188 R C 0.689 176.929 176.300 -0.100 0.000 0.970 188 R CA -0.867 55.191 56.100 -0.069 0.000 0.946 188 R CB 1.688 31.965 30.300 -0.040 0.000 1.127 188 R HN 0.010 nan 8.270 nan 0.000 0.473 189 R N 1.347 121.751 120.500 -0.159 0.000 2.538 189 R HA -0.004 4.349 4.340 0.021 0.000 0.282 189 R C -0.599 175.626 176.300 -0.126 0.000 1.009 189 R CA 0.358 56.362 56.100 -0.161 0.000 1.063 189 R CB 0.475 30.675 30.300 -0.168 0.000 0.945 189 R HN 0.549 nan 8.270 nan 0.000 0.414 190 S N 2.219 117.822 115.700 -0.162 0.000 2.560 190 S HA -0.054 4.429 4.470 0.021 0.000 0.284 190 S C 1.394 175.719 174.600 -0.459 0.000 1.327 190 S CA -0.008 57.946 58.200 -0.410 0.000 1.055 190 S CB 1.367 64.101 63.200 -0.777 0.000 0.868 190 S HN 0.811 nan 8.310 nan 0.000 0.506 191 S N 2.172 117.660 115.700 -0.353 0.000 2.442 191 S HA -0.148 4.335 4.470 0.021 0.000 0.236 191 S C 1.298 175.847 174.600 -0.085 0.000 1.007 191 S CA 1.023 59.138 58.200 -0.142 0.000 0.965 191 S CB -0.643 62.549 63.200 -0.014 0.000 0.773 191 S HN 0.827 nan 8.310 nan 0.000 0.504 192 F N 1.369 121.374 119.950 0.092 0.000 2.754 192 F HA 0.487 5.025 4.527 0.019 0.000 0.297 192 F C 0.967 176.812 175.800 0.074 0.000 1.122 192 F CA -0.680 57.363 58.000 0.073 0.000 1.400 192 F CB -0.943 38.089 39.000 0.053 0.000 1.117 192 F HN 0.088 nan 8.300 nan 0.000 0.587 193 S N 1.688 117.293 115.700 -0.159 0.000 2.546 193 S HA 0.045 4.527 4.470 0.021 0.000 0.290 193 S C 0.195 174.873 174.600 0.130 0.000 1.290 193 S CA -0.348 57.887 58.200 0.057 0.000 1.069 193 S CB -0.410 62.813 63.200 0.038 0.000 0.846 193 S HN 0.518 nan 8.310 nan 0.000 0.495 194 N N 1.909 120.637 118.700 0.046 0.000 2.381 194 N HA 0.463 5.216 4.740 0.021 0.000 0.254 194 N C -0.753 174.775 175.510 0.030 0.000 1.264 194 N CA -0.160 52.827 53.050 -0.106 0.000 0.942 194 N CB 0.427 38.778 38.487 -0.226 0.000 1.190 194 N HN 0.717 nan 8.380 nan 0.000 0.495 195 Y N -2.384 117.966 120.300 0.084 0.000 2.889 195 Y HA 0.839 5.401 4.550 0.021 0.000 0.317 195 Y C -0.004 175.955 175.900 0.098 0.000 1.414 195 Y CA -0.962 57.211 58.100 0.122 0.000 1.091 195 Y CB 0.686 39.237 38.460 0.151 0.000 1.358 195 Y HN 0.705 nan 8.280 nan 0.000 0.487 196 G N -0.360 108.690 108.800 0.416 0.000 2.355 196 G HA2 0.241 4.214 3.960 0.021 0.000 0.619 196 G HA3 0.241 4.214 3.960 0.021 0.000 0.619 196 G C 0.166 175.161 174.900 0.159 0.000 1.337 196 G CA -0.172 45.082 45.100 0.258 0.000 0.993 196 G HN 1.494 nan 8.290 nan 0.000 0.599 197 S N -1.264 114.505 115.700 0.115 0.000 2.428 197 S HA -0.011 4.471 4.470 0.021 0.000 0.230 197 S C 2.280 176.916 174.600 0.060 0.000 1.014 197 S CA 1.931 60.175 58.200 0.074 0.000 0.957 197 S CB 0.179 63.413 63.200 0.058 0.000 0.784 197 S HN 1.670 nan 8.310 nan 0.000 0.499 198 V N 0.876 120.826 119.914 0.061 0.000 3.078 198 V HA 0.176 4.309 4.120 0.021 0.000 0.265 198 V C 0.643 176.755 176.094 0.031 0.000 1.122 198 V CA 0.566 62.895 62.300 0.047 0.000 1.141 198 V CB -0.783 31.073 31.823 0.055 0.000 0.735 198 V HN 0.403 nan 8.190 nan 0.000 0.498 199 L N 0.661 121.901 121.223 0.029 0.000 2.456 199 L HA 0.163 4.516 4.340 0.021 0.000 0.272 199 L C 1.296 178.165 176.870 -0.002 0.000 1.189 199 L CA 0.886 55.714 54.840 -0.019 0.000 0.846 199 L CB 0.536 42.563 42.059 -0.053 0.000 1.111 199 L HN 0.201 nan 8.230 nan 0.000 0.475 200 D N 2.053 122.438 120.400 -0.025 0.000 2.379 200 D HA 0.243 4.896 4.640 0.021 0.000 0.218 200 D C 0.033 176.348 176.300 0.025 0.000 1.006 200 D CA 0.648 54.655 54.000 0.011 0.000 0.893 200 D CB 1.189 41.998 40.800 0.015 0.000 1.019 200 D HN 0.296 nan 8.370 nan 0.000 0.503 201 I N -0.984 119.568 120.570 -0.030 0.000 2.897 201 I HA 0.271 4.454 4.170 0.021 0.000 0.299 201 I C -1.955 174.090 176.117 -0.120 0.000 1.527 201 I CA -0.658 60.660 61.300 0.030 0.000 0.979 201 I CB 1.862 39.894 38.000 0.054 0.000 1.360 201 I HN -0.358 nan 8.210 nan 0.000 0.495 202 F N 3.015 122.992 119.950 0.045 0.000 2.470 202 F HA 0.897 5.437 4.527 0.021 0.000 0.329 202 F C 0.785 176.604 175.800 0.031 0.000 1.072 202 F CA 0.024 58.049 58.000 0.040 0.000 0.989 202 F CB 2.113 41.133 39.000 0.034 0.000 1.193 202 F HN 0.503 nan 8.300 nan 0.000 0.481 203 G N 0.911 109.811 108.800 0.167 0.000 2.695 203 G HA2 0.584 4.557 3.960 0.021 0.000 0.290 203 G HA3 0.584 4.557 3.960 0.021 0.000 0.290 203 G C -3.277 171.620 174.900 -0.005 0.000 1.410 203 G CA -1.843 43.279 45.100 0.037 0.000 0.844 203 G HN 0.210 nan 8.290 nan 0.000 0.478 204 P HA 0.230 nan 4.420 nan 0.000 0.265 204 P C 0.592 177.782 177.300 -0.184 0.000 1.222 204 P CA 0.359 63.249 63.100 -0.351 0.000 0.767 204 P CB 1.188 32.178 31.700 -1.183 0.000 0.801 205 G N 1.879 110.770 108.800 0.152 0.000 3.581 205 G HA2 0.051 4.024 3.960 0.021 0.000 0.248 205 G HA3 0.051 4.024 3.960 0.021 0.000 0.248 205 G C -0.129 175.015 174.900 0.407 0.000 1.037 205 G CA 0.101 45.358 45.100 0.262 0.000 0.902 205 G HN 0.400 nan 8.290 nan 0.000 0.512 206 T N 1.653 116.488 114.554 0.469 0.000 2.767 206 T HA 0.462 4.825 4.350 0.021 0.000 0.284 206 T C 0.448 175.429 174.700 0.469 0.000 0.973 206 T CA 0.086 62.467 62.100 0.467 0.000 0.996 206 T CB 1.297 70.379 68.868 0.356 0.000 0.927 206 T HN 0.255 nan 8.240 nan 0.000 0.456 207 S N 2.471 118.362 115.700 0.317 0.000 3.572 207 S HA -0.114 4.369 4.470 0.021 0.000 0.394 207 S C 0.034 174.829 174.600 0.325 0.000 0.923 207 S CA -0.096 58.265 58.200 0.269 0.000 1.291 207 S CB -1.283 62.052 63.200 0.225 0.000 0.914 207 S HN 0.567 nan 8.310 nan 0.000 0.545 208 I N 1.751 122.450 120.570 0.215 0.000 2.321 208 I HA 0.353 4.536 4.170 0.021 0.000 0.291 208 I C 0.330 176.530 176.117 0.138 0.000 0.998 208 I CA -0.792 60.591 61.300 0.137 0.000 1.227 208 I CB 1.213 39.303 38.000 0.151 0.000 1.368 208 I HN 0.364 nan 8.210 nan 0.000 0.466 209 L N 6.552 127.785 121.223 0.017 0.000 2.367 209 L HA 0.448 4.801 4.340 0.021 0.000 0.275 209 L C 0.198 176.856 176.870 -0.354 0.000 1.129 209 L CA 1.002 55.771 54.840 -0.120 0.000 0.839 209 L CB 0.875 42.856 42.059 -0.131 0.000 1.133 209 L HN 0.752 nan 8.230 nan 0.000 0.453 210 S N 1.711 117.102 115.700 -0.515 0.000 2.672 210 S HA 0.637 5.120 4.470 0.021 0.000 0.271 210 S C -0.779 173.466 174.600 -0.592 0.000 1.171 210 S CA -0.106 57.618 58.200 -0.793 0.000 0.817 210 S CB 0.883 63.323 63.200 -1.267 0.000 1.150 210 S HN 0.883 nan 8.310 nan 0.000 0.478 211 T N 0.711 115.003 114.554 -0.437 0.000 2.903 211 T HA 0.381 4.744 4.350 0.021 0.000 0.314 211 T C -0.376 174.389 174.700 0.108 0.000 1.078 211 T CA -0.235 61.686 62.100 -0.298 0.000 1.114 211 T CB 0.335 68.831 68.868 -0.621 0.000 0.987 211 T HN 0.559 nan 8.240 nan 0.000 0.548 212 W N 2.003 123.277 121.300 -0.042 0.000 3.038 212 W HA 0.499 5.174 4.660 0.025 0.000 0.347 212 W C -0.794 175.809 176.519 0.139 0.000 1.219 212 W CA -1.635 55.755 57.345 0.075 0.000 1.142 212 W CB 1.580 31.080 29.460 0.066 0.000 1.484 212 W HN 0.912 nan 8.180 nan 0.000 0.586 213 I N 0.858 121.266 120.570 -0.270 0.000 2.779 213 I HA 0.555 4.738 4.170 0.021 0.000 0.285 213 I C 1.020 177.209 176.117 0.120 0.000 1.134 213 I CA 0.876 62.113 61.300 -0.105 0.000 1.398 213 I CB 0.501 38.333 38.000 -0.280 0.000 1.404 213 I HN 0.731 nan 8.210 nan 0.000 0.587 214 G N 3.035 111.881 108.800 0.077 0.000 2.198 214 G HA2 -0.021 3.952 3.960 0.021 0.000 0.257 214 G HA3 -0.021 3.952 3.960 0.021 0.000 0.257 214 G C 0.913 175.836 174.900 0.037 0.000 1.042 214 G CA 0.243 45.381 45.100 0.064 0.000 0.791 214 G HN 2.204 nan 8.290 nan 0.000 0.502 215 G N -1.482 107.316 108.800 -0.003 0.000 2.258 215 G HA2 0.052 4.025 3.960 0.021 0.000 0.274 215 G HA3 0.052 4.025 3.960 0.021 0.000 0.274 215 G C 0.998 175.876 174.900 -0.037 0.000 1.021 215 G CA 1.692 46.601 45.100 -0.318 0.000 0.798 215 G HN 2.397 nan 8.290 nan 0.000 0.507 216 S N -1.253 114.585 115.700 0.231 0.000 2.590 216 S HA 0.917 5.400 4.470 0.021 0.000 0.282 216 S C 0.192 174.969 174.600 0.295 0.000 1.136 216 S CA 0.602 58.945 58.200 0.238 0.000 1.030 216 S CB 2.148 65.474 63.200 0.210 0.000 1.195 216 S HN 1.790 nan 8.310 nan 0.000 0.506 217 T N -2.099 112.544 114.554 0.149 0.000 2.853 217 T HA 0.741 5.103 4.350 0.021 0.000 0.311 217 T C -1.035 173.622 174.700 -0.071 0.000 1.307 217 T CA -0.912 61.193 62.100 0.008 0.000 1.019 217 T CB 1.698 70.476 68.868 -0.149 0.000 1.264 217 T HN 1.016 nan 8.240 nan 0.000 0.497 218 R N 0.410 120.843 120.500 -0.111 0.000 2.604 218 R HA 0.591 4.943 4.340 0.021 0.000 0.261 218 R C -1.632 174.608 176.300 -0.100 0.000 1.080 218 R CA -0.487 55.472 56.100 -0.236 0.000 0.917 218 R CB 2.104 32.013 30.300 -0.653 0.000 1.252 218 R HN 0.747 nan 8.270 nan 0.000 0.456 219 S N 3.940 119.555 115.700 -0.143 0.000 2.457 219 S HA 0.589 5.072 4.470 0.021 0.000 0.289 219 S C -0.362 174.144 174.600 -0.158 0.000 1.163 219 S CA -0.608 57.557 58.200 -0.059 0.000 1.078 219 S CB 0.469 63.658 63.200 -0.019 0.000 0.987 219 S HN 0.426 nan 8.310 nan 0.000 0.482 220 I N -0.119 120.352 120.570 -0.165 0.000 3.191 220 I HA 0.779 4.962 4.170 0.021 0.000 0.313 220 I C -0.616 175.458 176.117 -0.071 0.000 1.193 220 I CA -0.759 60.415 61.300 -0.210 0.000 0.968 220 I CB 2.237 40.005 38.000 -0.387 0.000 1.262 220 I HN 0.336 nan 8.210 nan 0.000 0.456 221 S N 0.674 116.326 115.700 -0.080 0.000 2.536 221 S HA 0.991 5.474 4.470 0.021 0.000 0.298 221 S C -0.245 174.222 174.600 -0.222 0.000 1.083 221 S CA -0.223 57.969 58.200 -0.014 0.000 0.995 221 S CB 1.633 64.867 63.200 0.056 0.000 1.058 221 S HN 1.320 nan 8.310 nan 0.000 0.488 222 G N 0.401 109.170 108.800 -0.052 0.000 2.339 222 G HA2 0.261 4.234 3.960 0.021 0.000 0.302 222 G HA3 0.261 4.234 3.960 0.021 0.000 0.302 222 G C 0.314 175.386 174.900 0.285 0.000 1.425 222 G CA -0.038 44.974 45.100 -0.147 0.000 0.899 222 G HN 0.690 nan 8.290 nan 0.000 0.619 223 T N -1.803 112.937 114.554 0.310 0.000 3.007 223 T HA 0.012 4.374 4.350 0.021 0.000 0.270 223 T C 2.263 177.053 174.700 0.151 0.000 1.107 223 T CA 2.182 64.419 62.100 0.228 0.000 1.118 223 T CB -0.067 68.897 68.868 0.161 0.000 0.889 223 T HN 0.456 nan 8.240 nan 0.000 0.506 224 S N 1.395 117.183 115.700 0.146 0.000 2.382 224 S HA 0.022 4.504 4.470 0.021 0.000 0.228 224 S C 1.818 176.475 174.600 0.095 0.000 1.027 224 S CA 1.243 59.525 58.200 0.136 0.000 0.991 224 S CB -0.389 62.906 63.200 0.158 0.000 0.823 224 S HN 0.360 nan 8.310 nan 0.000 0.469 225 M N 1.177 120.849 119.600 0.120 0.000 2.254 225 M HA 0.168 4.660 4.480 0.021 0.000 0.265 225 M C 2.173 178.605 176.300 0.220 0.000 1.066 225 M CA 0.929 56.326 55.300 0.161 0.000 1.123 225 M CB -0.810 31.904 32.600 0.190 0.000 1.388 225 M HN 0.314 nan 8.290 nan 0.000 0.425 226 A N -0.840 122.089 122.820 0.182 0.000 1.897 226 A HA -0.104 4.229 4.320 0.021 0.000 0.215 226 A C 2.271 179.943 177.584 0.145 0.000 1.181 226 A CA 1.976 54.102 52.037 0.149 0.000 0.620 226 A CB -1.202 17.855 19.000 0.095 0.000 0.821 226 A HN 0.426 nan 8.150 nan 0.000 0.443 227 T N 1.078 115.697 114.554 0.108 0.000 2.653 227 T HA -0.123 4.239 4.350 0.021 0.000 0.268 227 T C -0.291 174.455 174.700 0.078 0.000 1.035 227 T CA 2.072 64.220 62.100 0.080 0.000 1.154 227 T CB -1.228 67.685 68.868 0.074 0.000 0.862 227 T HN 0.459 nan 8.240 nan 0.000 0.441 228 P HA -0.065 nan 4.420 nan 0.000 0.218 228 P C 1.293 178.577 177.300 -0.027 0.000 1.149 228 P CA 1.161 64.261 63.100 -0.000 0.000 0.817 228 P CB -0.193 31.472 31.700 -0.058 0.000 0.785 229 H N -0.417 118.624 119.070 -0.049 0.000 2.353 229 H HA -0.082 4.486 4.556 0.019 0.000 0.300 229 H C 1.995 177.305 175.328 -0.030 0.000 1.090 229 H CA 1.853 57.855 56.048 -0.078 0.000 1.327 229 H CB -0.547 29.153 29.762 -0.105 0.000 1.383 229 H HN 0.036 nan 8.280 nan 0.000 0.508 230 V N 0.053 120.048 119.914 0.136 0.000 2.307 230 V HA -0.086 4.047 4.120 0.021 0.000 0.245 230 V C 2.600 178.746 176.094 0.087 0.000 1.045 230 V CA 1.686 64.049 62.300 0.104 0.000 1.024 230 V CB -1.056 30.822 31.823 0.091 0.000 0.651 230 V HN 0.352 nan 8.190 nan 0.000 0.449 231 A N 1.020 123.881 122.820 0.068 0.000 1.908 231 A HA -0.032 4.300 4.320 0.021 0.000 0.218 231 A C 2.415 180.034 177.584 0.058 0.000 1.181 231 A CA 2.263 54.338 52.037 0.063 0.000 0.627 231 A CB -1.639 17.393 19.000 0.053 0.000 0.818 231 A HN 0.837 nan 8.150 nan 0.000 0.445 232 G N -0.559 108.257 108.800 0.026 0.000 2.408 232 G HA2 -0.080 3.893 3.960 0.021 0.000 0.217 232 G HA3 -0.080 3.893 3.960 0.021 0.000 0.217 232 G C 1.483 176.423 174.900 0.066 0.000 1.150 232 G CA 1.096 46.200 45.100 0.007 0.000 0.776 232 G HN 0.486 nan 8.290 nan 0.000 0.542 233 L N 1.211 122.483 121.223 0.082 0.000 2.056 233 L HA 0.203 4.556 4.340 0.021 0.000 0.207 233 L C 3.064 180.079 176.870 0.241 0.000 1.078 233 L CA 2.070 57.005 54.840 0.158 0.000 0.749 233 L CB -0.581 41.566 42.059 0.146 0.000 0.901 233 L HN 0.216 nan 8.230 nan 0.000 0.433 234 A N -0.303 122.618 122.820 0.169 0.000 1.877 234 A HA -0.154 4.179 4.320 0.021 0.000 0.216 234 A C 2.483 180.142 177.584 0.126 0.000 1.186 234 A CA 1.962 54.085 52.037 0.145 0.000 0.620 234 A CB -1.331 17.734 19.000 0.109 0.000 0.822 234 A HN 0.574 nan 8.150 nan 0.000 0.443 235 A N -1.337 121.555 122.820 0.120 0.000 1.917 235 A HA -0.210 4.123 4.320 0.021 0.000 0.219 235 A C 2.169 179.835 177.584 0.137 0.000 1.182 235 A CA 1.963 54.062 52.037 0.102 0.000 0.633 235 A CB -0.921 18.128 19.000 0.081 0.000 0.819 235 A HN 0.867 nan 8.150 nan 0.000 0.448 236 Y N 0.379 120.702 120.300 0.038 0.000 2.145 236 Y HA -0.122 4.443 4.550 0.024 0.000 0.286 236 Y C 1.886 177.817 175.900 0.052 0.000 1.145 236 Y CA 1.927 60.058 58.100 0.051 0.000 1.148 236 Y CB -0.319 38.186 38.460 0.075 0.000 0.981 236 Y HN 0.201 nan 8.280 nan 0.000 0.507 237 L N -0.503 120.733 121.223 0.021 0.000 2.201 237 L HA -0.205 4.147 4.340 0.021 0.000 0.212 237 L C 2.458 179.242 176.870 -0.145 0.000 1.105 237 L CA 1.193 55.968 54.840 -0.109 0.000 0.775 237 L CB -0.444 41.648 42.059 0.055 0.000 0.913 237 L HN 0.339 nan 8.230 nan 0.000 0.440 238 M N -0.740 118.816 119.600 -0.074 0.000 2.156 238 M HA -0.165 4.327 4.480 0.021 0.000 0.264 238 M C 2.513 178.764 176.300 -0.082 0.000 1.067 238 M CA 2.156 57.413 55.300 -0.072 0.000 1.131 238 M CB -0.407 32.180 32.600 -0.022 0.000 1.368 238 M HN 0.341 nan 8.290 nan 0.000 0.416 239 T N -0.470 114.036 114.554 -0.080 0.000 2.915 239 T HA -0.081 4.282 4.350 0.021 0.000 0.269 239 T C 1.536 176.167 174.700 -0.115 0.000 1.071 239 T CA 0.862 62.916 62.100 -0.078 0.000 1.132 239 T CB -0.028 68.815 68.868 -0.041 0.000 0.878 239 T HN 0.147 nan 8.240 nan 0.000 0.479 240 L N 1.008 122.118 121.223 -0.187 0.000 2.418 240 L HA 0.402 4.754 4.340 0.021 0.000 0.218 240 L C 2.224 179.014 176.870 -0.135 0.000 1.125 240 L CA 1.257 55.986 54.840 -0.184 0.000 0.835 240 L CB -0.978 40.915 42.059 -0.277 0.000 0.953 240 L HN 0.684 nan 8.230 nan 0.000 0.454 241 G N -1.199 107.520 108.800 -0.135 0.000 2.141 241 G HA2 -0.282 3.691 3.960 0.021 0.000 0.242 241 G HA3 -0.282 3.691 3.960 0.021 0.000 0.242 241 G C 1.316 176.123 174.900 -0.155 0.000 0.982 241 G CA 0.495 45.524 45.100 -0.118 0.000 0.662 241 G HN 0.247 nan 8.290 nan 0.000 0.527 242 K N -0.517 119.750 120.400 -0.222 0.000 2.167 242 K HA 0.124 4.457 4.320 0.021 0.000 0.203 242 K C 1.235 177.500 176.600 -0.557 0.000 1.052 242 K CA 1.473 57.555 56.287 -0.342 0.000 0.956 242 K CB 0.099 32.386 32.500 -0.354 0.000 0.735 242 K HN 0.511 nan 8.250 nan 0.000 0.451 243 T N -0.418 113.861 114.554 -0.460 0.000 2.671 243 T HA 0.311 4.674 4.350 0.021 0.000 0.300 243 T C -1.221 173.370 174.700 -0.181 0.000 1.238 243 T CA -0.548 61.319 62.100 -0.389 0.000 1.020 243 T CB 1.738 70.297 68.868 -0.515 0.000 1.503 243 T HN 0.255 nan 8.240 nan 0.000 0.497 244 T N -1.135 113.355 114.554 -0.106 0.000 2.858 244 T HA 0.758 5.121 4.350 0.021 0.000 0.285 244 T C 1.500 176.189 174.700 -0.018 0.000 1.052 244 T CA 0.009 62.078 62.100 -0.052 0.000 1.009 244 T CB 0.985 69.831 68.868 -0.036 0.000 1.241 244 T HN 0.746 nan 8.240 nan 0.000 0.542 245 A N 0.582 123.400 122.820 -0.004 0.000 1.877 245 A HA 0.229 4.562 4.320 0.021 0.000 0.216 245 A C 2.597 180.190 177.584 0.016 0.000 1.186 245 A CA 2.116 54.160 52.037 0.012 0.000 0.620 245 A CB -1.615 17.393 19.000 0.013 0.000 0.822 245 A HN 1.356 nan 8.150 nan 0.000 0.443 246 A N -0.094 122.732 122.820 0.009 0.000 1.940 246 A HA -0.062 4.271 4.320 0.021 0.000 0.219 246 A C 2.235 179.835 177.584 0.026 0.000 1.176 246 A CA 2.326 54.372 52.037 0.014 0.000 0.631 246 A CB -0.612 18.392 19.000 0.008 0.000 0.814 246 A HN 1.122 nan 8.150 nan 0.000 0.446 247 S N -1.895 113.823 115.700 0.029 0.000 2.578 247 S HA 0.568 5.051 4.470 0.021 0.000 0.231 247 S C 1.551 176.205 174.600 0.090 0.000 0.994 247 S CA 0.618 58.850 58.200 0.054 0.000 0.956 247 S CB 0.219 63.448 63.200 0.048 0.000 0.870 247 S HN 0.720 nan 8.310 nan 0.000 0.494 248 A N 1.167 124.031 122.820 0.074 0.000 1.877 248 A HA -0.095 4.238 4.320 0.021 0.000 0.216 248 A C 2.403 180.083 177.584 0.161 0.000 1.186 248 A CA 1.482 53.586 52.037 0.111 0.000 0.620 248 A CB -1.508 17.537 19.000 0.076 0.000 0.822 248 A HN 0.708 nan 8.150 nan 0.000 0.443 249 c N -0.670 117.998 118.600 0.113 0.000 2.432 249 c HA -0.103 4.480 4.570 0.021 0.000 0.277 249 c C 2.829 176.985 174.090 0.109 0.000 1.249 249 c CA 1.490 57.880 56.329 0.101 0.000 1.725 249 c CB -1.197 41.354 42.510 0.069 0.000 2.028 249 c HN 0.656 nan 8.230 nan 0.000 0.477 250 R N -0.904 119.661 120.500 0.108 0.000 2.080 250 R HA -0.188 4.165 4.340 0.021 0.000 0.236 250 R C 2.279 178.655 176.300 0.127 0.000 1.137 250 R CA 2.434 58.595 56.100 0.102 0.000 0.943 250 R CB -1.292 29.064 30.300 0.093 0.000 0.846 250 R HN 0.734 nan 8.270 nan 0.000 0.431 251 Y N 1.295 121.622 120.300 0.046 0.000 2.102 251 Y HA -0.257 4.306 4.550 0.021 0.000 0.280 251 Y C 2.204 178.144 175.900 0.067 0.000 1.178 251 Y CA 2.195 60.326 58.100 0.051 0.000 1.146 251 Y CB -0.400 38.087 38.460 0.046 0.000 0.968 251 Y HN 0.082 nan 8.280 nan 0.000 0.504 252 I N -0.282 120.382 120.570 0.157 0.000 2.286 252 I HA -0.332 3.851 4.170 0.021 0.000 0.248 252 I C 2.572 178.709 176.117 0.033 0.000 1.115 252 I CA 1.250 62.608 61.300 0.097 0.000 1.392 252 I CB -0.573 37.522 38.000 0.160 0.000 1.065 252 I HN 0.351 nan 8.210 nan 0.000 0.418 253 A N 0.084 122.927 122.820 0.039 0.000 1.930 253 A HA -0.165 4.168 4.320 0.021 0.000 0.215 253 A C 1.917 179.501 177.584 -0.001 0.000 1.176 253 A CA 1.477 53.536 52.037 0.036 0.000 0.632 253 A CB -0.394 18.634 19.000 0.047 0.000 0.819 253 A HN 0.298 nan 8.150 nan 0.000 0.445 254 D N 0.035 120.407 120.400 -0.047 0.000 2.144 254 D HA -0.103 4.550 4.640 0.021 0.000 0.199 254 D C 1.886 178.127 176.300 -0.098 0.000 0.984 254 D CA 2.004 55.961 54.000 -0.072 0.000 0.834 254 D CB -0.456 40.284 40.800 -0.101 0.000 0.955 254 D HN 0.598 nan 8.370 nan 0.000 0.465 255 T N -1.972 112.478 114.554 -0.173 0.000 3.086 255 T HA 0.502 4.864 4.350 0.021 0.000 0.250 255 T C 0.830 175.574 174.700 0.074 0.000 1.074 255 T CA -0.193 61.831 62.100 -0.127 0.000 0.988 255 T CB 0.224 68.881 68.868 -0.352 0.000 0.988 255 T HN 0.084 nan 8.240 nan 0.000 0.530 256 A N 1.807 124.671 122.820 0.074 0.000 2.366 256 A HA 0.402 4.735 4.320 0.021 0.000 0.250 256 A C 0.211 177.864 177.584 0.115 0.000 1.099 256 A CA -0.608 51.517 52.037 0.146 0.000 0.794 256 A CB -0.249 18.815 19.000 0.107 0.000 1.056 256 A HN 0.571 nan 8.150 nan 0.000 0.499 257 N N 0.906 119.643 118.700 0.062 0.000 2.452 257 N HA 0.217 4.970 4.740 0.021 0.000 0.266 257 N C -0.596 174.906 175.510 -0.013 0.000 1.175 257 N CA 0.025 53.036 53.050 -0.064 0.000 0.945 257 N CB 0.595 38.996 38.487 -0.143 0.000 1.063 257 N HN 0.428 nan 8.380 nan 0.000 0.472 258 K N 1.249 121.636 120.400 -0.022 0.000 2.164 258 K HA 0.388 4.721 4.320 0.021 0.000 0.258 258 K C 0.856 177.440 176.600 -0.027 0.000 0.951 258 K CA -0.757 55.523 56.287 -0.011 0.000 0.844 258 K CB 1.817 34.314 32.500 -0.004 0.000 1.099 258 K HN 0.729 nan 8.250 nan 0.000 0.435 259 G N 2.195 110.977 108.800 -0.031 0.000 2.179 259 G HA2 -0.261 3.712 3.960 0.021 0.000 0.260 259 G HA3 -0.261 3.712 3.960 0.021 0.000 0.260 259 G C 0.315 175.185 174.900 -0.048 0.000 0.977 259 G CA 0.493 45.570 45.100 -0.039 0.000 0.641 259 G HN 0.640 nan 8.290 nan 0.000 0.533 260 D N 0.149 120.518 120.400 -0.052 0.000 2.277 260 D HA 0.131 4.784 4.640 0.021 0.000 0.208 260 D C 1.719 177.977 176.300 -0.070 0.000 0.962 260 D CA 0.311 54.279 54.000 -0.054 0.000 0.865 260 D CB 0.136 40.908 40.800 -0.048 0.000 0.939 260 D HN 0.503 nan 8.370 nan 0.000 0.510 261 L N 0.859 122.018 121.223 -0.107 0.000 2.417 261 L HA 0.187 4.540 4.340 0.021 0.000 0.268 261 L C 0.888 177.668 176.870 -0.150 0.000 1.158 261 L CA -0.258 54.483 54.840 -0.165 0.000 0.819 261 L CB 1.029 42.897 42.059 -0.319 0.000 1.112 261 L HN -0.051 nan 8.230 nan 0.000 0.458 262 S N 0.989 116.601 115.700 -0.146 0.000 2.638 262 S HA 0.422 4.905 4.470 0.021 0.000 0.302 262 S C 0.184 174.701 174.600 -0.137 0.000 1.096 262 S CA -0.594 57.536 58.200 -0.117 0.000 0.953 262 S CB 1.826 64.977 63.200 -0.081 0.000 1.107 262 S HN 0.735 nan 8.310 nan 0.000 0.503 263 N N -0.421 118.212 118.700 -0.112 0.000 2.829 263 N HA -0.114 4.639 4.740 0.021 0.000 0.250 263 N C -1.000 174.420 175.510 -0.149 0.000 1.090 263 N CA 0.616 53.596 53.050 -0.115 0.000 0.781 263 N CB -1.347 37.077 38.487 -0.105 0.000 1.124 263 N HN 0.662 nan 8.380 nan 0.000 0.559 264 I N 1.926 122.400 120.570 -0.160 0.000 2.301 264 I HA 0.333 4.516 4.170 0.021 0.000 0.292 264 I C -1.530 174.516 176.117 -0.119 0.000 1.046 264 I CA -1.882 59.316 61.300 -0.169 0.000 1.282 264 I CB 0.289 38.171 38.000 -0.198 0.000 1.409 264 I HN -0.035 nan 8.210 nan 0.000 0.484 265 P HA 0.129 nan 4.420 nan 0.000 0.271 265 P C -0.218 177.062 177.300 -0.032 0.000 1.218 265 P CA -0.417 62.605 63.100 -0.130 0.000 0.780 265 P CB 0.403 31.900 31.700 -0.337 0.000 0.901 266 F N 1.770 121.681 119.950 -0.065 0.000 2.604 266 F HA 0.217 4.757 4.527 0.021 0.000 0.393 266 F C 1.660 177.466 175.800 0.010 0.000 1.043 266 F CA 2.358 60.345 58.000 -0.022 0.000 1.227 266 F CB -0.299 38.690 39.000 -0.018 0.000 1.016 266 F HN 0.686 nan 8.300 nan 0.000 0.556 267 G N 2.682 111.203 108.800 -0.464 0.000 2.213 267 G HA2 -0.211 3.762 3.960 0.021 0.000 0.226 267 G HA3 -0.211 3.762 3.960 0.021 0.000 0.226 267 G C 0.229 175.086 174.900 -0.073 0.000 0.992 267 G CA -0.005 44.979 45.100 -0.193 0.000 0.632 267 G HN 0.811 nan 8.290 nan 0.000 0.511 268 T N 1.434 115.956 114.554 -0.054 0.000 2.895 268 T HA 0.620 4.982 4.350 0.021 0.000 0.283 268 T C 0.728 175.450 174.700 0.037 0.000 1.014 268 T CA 0.092 62.232 62.100 0.066 0.000 1.037 268 T CB 2.295 71.259 68.868 0.159 0.000 1.006 268 T HN 1.301 nan 8.240 nan 0.000 0.468 269 V N 1.401 121.384 119.914 0.116 0.000 2.963 269 V HA 0.337 4.470 4.120 0.021 0.000 0.306 269 V C 0.337 176.497 176.094 0.110 0.000 1.077 269 V CA -0.620 61.738 62.300 0.096 0.000 1.124 269 V CB 0.276 32.171 31.823 0.121 0.000 0.987 269 V HN 0.965 nan 8.190 nan 0.000 0.487 270 N N 2.955 121.671 118.700 0.028 0.000 3.112 270 N HA 0.550 5.303 4.740 0.021 0.000 0.270 270 N C -1.194 174.329 175.510 0.021 0.000 1.385 270 N CA -0.434 52.598 53.050 -0.029 0.000 0.986 270 N CB 0.176 38.621 38.487 -0.070 0.000 1.261 270 N HN 0.760 nan 8.380 nan 0.000 0.495 271 L N 2.473 123.766 121.223 0.116 0.000 2.409 271 L HA 0.510 4.863 4.340 0.021 0.000 0.272 271 L C -1.307 175.682 176.870 0.198 0.000 0.980 271 L CA -1.002 53.919 54.840 0.135 0.000 0.826 271 L CB 1.982 44.125 42.059 0.139 0.000 1.268 271 L HN 0.259 nan 8.230 nan 0.000 0.407 272 L N 3.523 124.829 121.223 0.138 0.000 2.343 272 L HA 0.723 5.075 4.340 0.021 0.000 0.278 272 L C 0.353 177.322 176.870 0.165 0.000 0.996 272 L CA -0.201 54.732 54.840 0.155 0.000 0.831 272 L CB 1.535 43.651 42.059 0.095 0.000 1.232 272 L HN 0.693 nan 8.230 nan 0.000 0.413 273 A N 4.280 127.200 122.820 0.166 0.000 2.587 273 A HA 0.245 4.577 4.320 0.021 0.000 0.233 273 A C -1.109 176.632 177.584 0.262 0.000 1.049 273 A CA 0.725 52.869 52.037 0.178 0.000 0.754 273 A CB -0.323 18.759 19.000 0.137 0.000 0.977 273 A HN 0.836 nan 8.150 nan 0.000 0.509 274 Y N 2.321 122.683 120.300 0.102 0.000 2.390 274 Y HA 0.356 4.918 4.550 0.020 0.000 0.324 274 Y C 0.290 176.289 175.900 0.165 0.000 1.151 274 Y CA -1.326 56.846 58.100 0.121 0.000 1.053 274 Y CB 1.200 39.716 38.460 0.095 0.000 1.277 274 Y HN 0.723 nan 8.280 nan 0.000 0.432 275 N N 2.992 121.550 118.700 -0.236 0.000 2.412 275 N HA -0.029 4.724 4.740 0.021 0.000 0.184 275 N C -0.406 174.936 175.510 -0.281 0.000 1.101 275 N CA 0.963 53.962 53.050 -0.084 0.000 0.881 275 N CB -0.194 38.364 38.487 0.119 0.000 0.969 275 N HN 0.749 nan 8.380 nan 0.000 0.459 276 N N -0.225 117.818 118.700 -1.095 0.000 2.721 276 N HA -0.272 4.481 4.740 0.021 0.000 0.249 276 N C -1.180 174.249 175.510 -0.136 0.000 1.072 276 N CA 0.442 53.079 53.050 -0.688 0.000 0.710 276 N CB -1.538 36.788 38.487 -0.268 0.000 0.993 276 N HN 0.559 nan 8.380 nan 0.000 0.547 277 Y N 0.674 120.893 120.300 -0.135 0.000 2.397 277 Y HA 0.319 4.883 4.550 0.023 0.000 0.335 277 Y C 0.494 176.387 175.900 -0.012 0.000 1.213 277 Y CA 0.827 58.931 58.100 0.007 0.000 1.391 277 Y CB 0.637 39.148 38.460 0.084 0.000 1.293 277 Y HN 0.260 nan 8.280 nan 0.000 0.557 278 Q N 4.281 123.594 119.800 -0.811 0.000 2.296 278 Q HA 0.721 5.074 4.340 0.021 0.000 0.254 278 Q C -0.816 174.681 176.000 -0.838 0.000 0.936 278 Q CA -0.456 54.988 55.803 -0.597 0.000 0.834 278 Q CB 0.761 29.333 28.738 -0.276 0.000 1.340 278 Q HN 1.252 nan 8.270 nan 0.000 0.428 279 A N 0.000 122.472 122.820 -0.579 0.000 2.254 279 A HA 0.000 4.333 4.320 0.021 0.000 0.244 279 A CA 0.000 51.852 52.037 -0.308 0.000 0.836 279 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486