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 1j2t_1_E DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.612 176.600 0.019 0.000 0.988 3 K CA 0.000 56.293 56.287 0.009 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 S N 0.933 116.662 115.700 0.048 0.000 2.593 4 S HA -0.048 4.417 4.470 -0.008 0.000 0.303 4 S C 1.207 175.827 174.600 0.033 0.000 1.267 4 S CA 0.270 58.523 58.200 0.088 0.000 1.047 4 S CB 0.397 63.687 63.200 0.151 0.000 0.777 4 S HN 0.539 nan 8.310 nan 0.000 0.498 5 V N 2.927 122.812 119.914 -0.048 0.000 3.647 5 V HA 0.444 4.559 4.120 -0.008 0.000 0.279 5 V C 0.120 176.057 176.094 -0.261 0.000 1.314 5 V CA -0.077 62.110 62.300 -0.189 0.000 1.125 5 V CB -0.952 30.686 31.823 -0.308 0.000 0.907 5 V HN 0.622 nan 8.190 nan 0.000 0.434 6 F N 0.098 120.063 119.950 0.025 0.000 2.411 6 F HA 0.492 5.014 4.527 -0.007 0.000 0.355 6 F C 1.503 177.328 175.800 0.042 0.000 1.117 6 F CA -0.177 57.841 58.000 0.030 0.000 1.139 6 F CB 1.721 40.732 39.000 0.018 0.000 1.120 6 F HN -0.201 nan 8.300 nan 0.000 0.493 7 V N 3.384 123.423 119.914 0.210 0.000 2.324 7 V HA -0.290 3.825 4.120 -0.008 0.000 0.250 7 V C 2.340 178.495 176.094 0.102 0.000 1.060 7 V CA 2.401 64.791 62.300 0.150 0.000 1.042 7 V CB -1.114 30.769 31.823 0.100 0.000 0.650 7 V HN 1.074 nan 8.190 nan 0.000 0.450 8 G N -0.782 108.089 108.800 0.118 0.000 2.470 8 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.220 8 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.220 8 G C 1.316 176.253 174.900 0.060 0.000 1.121 8 G CA 0.629 45.767 45.100 0.062 0.000 0.766 8 G HN 0.613 nan 8.290 nan 0.000 0.553 9 E N -0.551 119.711 120.200 0.103 0.000 2.474 9 E HA 0.251 4.596 4.350 -0.008 0.000 0.195 9 E C 0.255 176.902 176.600 0.078 0.000 1.039 9 E CA -0.332 56.118 56.400 0.084 0.000 0.881 9 E CB 0.316 30.084 29.700 0.112 0.000 0.970 9 E HN 0.331 nan 8.360 nan 0.000 0.486 10 L N 1.013 122.287 121.223 0.085 0.000 2.352 10 L HA 0.291 4.626 4.340 -0.008 0.000 0.269 10 L C 0.841 177.750 176.870 0.066 0.000 1.034 10 L CA -0.841 54.045 54.840 0.077 0.000 0.806 10 L CB 1.423 43.552 42.059 0.117 0.000 1.244 10 L HN -0.010 nan 8.230 nan 0.000 0.447 11 T N -3.133 111.444 114.554 0.038 0.000 2.849 11 T HA 0.052 4.397 4.350 -0.008 0.000 0.284 11 T C 1.234 175.977 174.700 0.072 0.000 1.004 11 T CA -0.652 61.463 62.100 0.026 0.000 1.021 11 T CB 0.891 69.709 68.868 -0.083 0.000 1.013 11 T HN 0.807 nan 8.240 nan 0.000 0.527 12 W N 1.151 122.462 121.300 0.017 0.000 2.374 12 W HA -0.043 4.612 4.660 -0.009 0.000 0.288 12 W C 1.060 177.621 176.519 0.070 0.000 1.218 12 W CA 0.580 57.943 57.345 0.030 0.000 1.245 12 W CB -0.791 28.662 29.460 -0.012 0.000 1.126 12 W HN 0.484 nan 8.180 nan 0.000 0.545 13 K N 1.418 121.392 120.400 -0.710 0.000 2.057 13 K HA -0.146 4.169 4.320 -0.008 0.000 0.207 13 K C 1.839 178.299 176.600 -0.233 0.000 1.049 13 K CA 1.928 57.818 56.287 -0.661 0.000 0.931 13 K CB -0.701 31.356 32.500 -0.738 0.000 0.714 13 K HN 0.373 nan 8.250 nan 0.000 0.440 14 E N -0.243 119.874 120.200 -0.138 0.000 2.051 14 E HA -0.212 4.133 4.350 -0.008 0.000 0.192 14 E C 2.018 178.626 176.600 0.013 0.000 0.991 14 E CA 1.189 57.558 56.400 -0.051 0.000 0.799 14 E CB -0.305 29.384 29.700 -0.019 0.000 0.748 14 E HN 0.297 nan 8.360 nan 0.000 0.449 15 Y N 1.909 122.188 120.300 -0.035 0.000 2.114 15 Y HA -0.263 4.283 4.550 -0.008 0.000 0.284 15 Y C 2.335 178.233 175.900 -0.003 0.000 1.143 15 Y CA 2.109 60.206 58.100 -0.005 0.000 1.135 15 Y CB -0.113 38.358 38.460 0.018 0.000 0.980 15 Y HN -0.003 nan 8.280 nan 0.000 0.499 16 E N 0.087 120.327 120.200 0.067 0.000 2.097 16 E HA -0.284 4.061 4.350 -0.008 0.000 0.196 16 E C 2.246 178.788 176.600 -0.096 0.000 1.000 16 E CA 1.343 57.745 56.400 0.003 0.000 0.804 16 E CB -0.390 29.402 29.700 0.153 0.000 0.740 16 E HN 0.581 nan 8.360 nan 0.000 0.454 17 A N 1.279 124.045 122.820 -0.091 0.000 1.902 17 A HA -0.170 4.145 4.320 -0.008 0.000 0.217 17 A C 2.179 179.693 177.584 -0.117 0.000 1.181 17 A CA 1.275 53.256 52.037 -0.093 0.000 0.623 17 A CB -0.417 18.530 19.000 -0.087 0.000 0.818 17 A HN 0.131 nan 8.150 nan 0.000 0.443 18 R N -0.410 119.998 120.500 -0.153 0.000 2.081 18 R HA -0.070 4.265 4.340 -0.008 0.000 0.235 18 R C 2.106 178.278 176.300 -0.213 0.000 1.131 18 R CA 1.453 57.451 56.100 -0.170 0.000 0.960 18 R CB -1.242 28.957 30.300 -0.170 0.000 0.856 18 R HN 0.443 nan 8.270 nan 0.000 0.436 19 V N 1.174 120.900 119.914 -0.313 0.000 2.427 19 V HA -0.151 3.964 4.120 -0.008 0.000 0.248 19 V C 2.471 178.477 176.094 -0.145 0.000 1.051 19 V CA 1.633 63.775 62.300 -0.263 0.000 1.048 19 V CB -0.829 30.801 31.823 -0.321 0.000 0.666 19 V HN 0.286 nan 8.190 nan 0.000 0.456 20 A N 0.161 122.912 122.820 -0.116 0.000 2.070 20 A HA -0.068 4.247 4.320 -0.008 0.000 0.220 20 A C 2.333 179.879 177.584 -0.064 0.000 1.159 20 A CA 1.686 53.683 52.037 -0.067 0.000 0.656 20 A CB -0.573 18.398 19.000 -0.048 0.000 0.800 20 A HN 0.576 nan 8.150 nan 0.000 0.453 21 A N -1.973 120.799 122.820 -0.079 0.000 2.121 21 A HA 0.318 4.633 4.320 -0.008 0.000 0.218 21 A C 2.102 179.649 177.584 -0.063 0.000 1.154 21 A CA 1.632 53.629 52.037 -0.067 0.000 0.679 21 A CB -0.736 18.220 19.000 -0.072 0.000 0.795 21 A HN 1.803 nan 8.150 nan 0.000 0.458 22 G N -0.245 108.511 108.800 -0.073 0.000 2.349 22 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.213 22 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.213 22 G C 0.235 175.086 174.900 -0.082 0.000 1.044 22 G CA 0.651 45.711 45.100 -0.066 0.000 0.633 22 G HN 0.940 nan 8.290 nan 0.000 0.506 23 D N 0.035 120.382 120.400 -0.089 0.000 2.788 23 D HA 0.434 5.069 4.640 -0.008 0.000 0.289 23 D C 0.450 176.666 176.300 -0.139 0.000 1.340 23 D CA -0.071 53.869 54.000 -0.100 0.000 0.831 23 D CB -0.555 40.211 40.800 -0.057 0.000 1.103 23 D HN 0.471 nan 8.370 nan 0.000 0.476 24 C N 1.031 120.233 119.300 -0.163 0.000 2.629 24 C HA 0.411 4.867 4.460 -0.008 0.000 0.410 24 C C 0.331 175.175 174.990 -0.243 0.000 1.339 24 C CA -0.199 58.713 59.018 -0.177 0.000 1.810 24 C CB -0.486 27.145 27.740 -0.182 0.000 2.549 24 C HN 0.264 nan 8.230 nan 0.000 0.589 25 V N 8.488 128.270 119.914 -0.220 0.000 2.394 25 V HA 0.410 4.525 4.120 -0.008 0.000 0.282 25 V C 0.220 176.215 176.094 -0.165 0.000 1.031 25 V CA -0.242 61.888 62.300 -0.282 0.000 0.881 25 V CB 1.300 32.996 31.823 -0.212 0.000 0.982 25 V HN 0.727 nan 8.190 nan 0.000 0.451 26 L N 5.688 126.819 121.223 -0.154 0.000 2.331 26 L HA 0.685 5.020 4.340 -0.008 0.000 0.275 26 L C -0.333 176.527 176.870 -0.017 0.000 1.022 26 L CA -0.484 54.334 54.840 -0.037 0.000 0.812 26 L CB 1.834 43.916 42.059 0.039 0.000 1.257 26 L HN 0.496 nan 8.230 nan 0.000 0.435 27 M N 4.151 123.757 119.600 0.010 0.000 2.395 27 M HA 0.468 4.943 4.480 -0.008 0.000 0.307 27 M C -1.413 174.915 176.300 0.048 0.000 1.091 27 M CA -0.653 54.660 55.300 0.021 0.000 0.919 27 M CB 2.843 35.436 32.600 -0.013 0.000 1.662 27 M HN 0.270 nan 8.290 nan 0.000 0.440 28 L N 5.392 126.652 121.223 0.062 0.000 2.372 28 L HA 0.657 4.992 4.340 -0.008 0.000 0.273 28 L C -2.716 174.198 176.870 0.074 0.000 0.989 28 L CA -1.581 53.305 54.840 0.077 0.000 0.841 28 L CB 1.527 43.637 42.059 0.086 0.000 1.225 28 L HN 0.290 nan 8.230 nan 0.000 0.414 29 P HA 0.269 nan 4.420 nan 0.000 0.276 29 P C -1.230 176.125 177.300 0.092 0.000 1.230 29 P CA -0.124 63.023 63.100 0.078 0.000 0.776 29 P CB 1.214 32.961 31.700 0.078 0.000 0.888 30 V N 3.212 123.192 119.914 0.111 0.000 2.380 30 V HA 0.639 4.754 4.120 -0.008 0.000 0.286 30 V C 0.761 176.961 176.094 0.176 0.000 1.015 30 V CA -0.227 62.153 62.300 0.134 0.000 0.834 30 V CB 1.159 33.067 31.823 0.141 0.000 1.009 30 V HN 0.770 nan 8.190 nan 0.000 0.428 31 G N 2.873 111.760 108.800 0.146 0.000 3.247 31 G HA2 0.979 4.934 3.960 -0.008 0.000 0.163 31 G HA3 0.979 4.934 3.960 -0.008 0.000 0.163 31 G C -0.482 174.469 174.900 0.084 0.000 1.206 31 G CA -0.161 45.032 45.100 0.156 0.000 0.918 31 G HN 1.293 nan 8.290 nan 0.000 0.625 32 A N -1.913 120.884 122.820 -0.039 0.000 2.567 32 A HA 0.558 4.873 4.320 -0.008 0.000 0.291 32 A C -2.188 175.297 177.584 -0.166 0.000 1.048 32 A CA -0.475 51.446 52.037 -0.193 0.000 0.661 32 A CB 1.232 19.838 19.000 -0.655 0.000 1.288 32 A HN 1.460 nan 8.150 nan 0.000 0.424 33 L N 1.025 122.146 121.223 -0.171 0.000 2.295 33 L HA 0.813 5.149 4.340 -0.008 0.000 0.281 33 L C -0.236 176.619 176.870 -0.024 0.000 1.018 33 L CA 0.293 55.064 54.840 -0.114 0.000 0.841 33 L CB 0.828 42.788 42.059 -0.165 0.000 1.218 33 L HN 0.800 nan 8.230 nan 0.000 0.424 34 E N 2.685 122.918 120.200 0.055 0.000 2.352 34 E HA 0.314 4.659 4.350 -0.008 0.000 0.280 34 E C -1.372 175.328 176.600 0.166 0.000 0.930 34 E CA -0.843 55.605 56.400 0.080 0.000 0.765 34 E CB 1.463 31.195 29.700 0.053 0.000 1.219 34 E HN 0.667 nan 8.360 nan 0.000 0.434 35 Q N 2.154 121.984 119.800 0.050 0.000 2.304 35 Q HA 0.035 4.370 4.340 -0.008 0.000 0.301 35 Q C -0.959 175.026 176.000 -0.026 0.000 1.063 35 Q CA 0.980 56.790 55.803 0.012 0.000 0.947 35 Q CB 0.297 28.953 28.738 -0.137 0.000 1.201 35 Q HN 0.513 nan 8.270 nan 0.000 0.389 36 H N 2.072 121.106 119.070 -0.060 0.000 2.674 36 H HA 0.483 5.031 4.556 -0.012 0.000 0.235 36 H C 0.255 175.482 175.328 -0.168 0.000 1.330 36 H CA 0.425 56.367 56.048 -0.176 0.000 1.052 36 H CB 0.652 30.304 29.762 -0.183 0.000 1.954 36 H HN 1.117 nan 8.280 nan 0.000 0.566 37 G N -0.396 108.409 108.800 0.008 0.000 2.725 37 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.220 37 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.220 37 G C 0.422 175.495 174.900 0.288 0.000 1.357 37 G CA -0.094 45.103 45.100 0.163 0.000 0.866 37 G HN 0.652 nan 8.290 nan 0.000 0.548 38 H N 0.391 119.576 119.070 0.192 0.000 2.548 38 H HA -0.002 4.568 4.556 0.023 0.000 0.268 38 H C 1.940 177.357 175.328 0.149 0.000 0.975 38 H CA 1.040 57.178 56.048 0.148 0.000 1.195 38 H CB 0.179 30.028 29.762 0.145 0.000 1.397 38 H HN 0.652 nan 8.280 nan 0.000 0.572 39 H N -1.238 117.926 119.070 0.157 0.000 2.755 39 H HA 0.308 4.859 4.556 -0.009 0.000 0.273 39 H C 0.266 175.635 175.328 0.068 0.000 1.055 39 H CA -0.168 55.937 56.048 0.095 0.000 1.191 39 H CB 0.477 30.280 29.762 0.068 0.000 1.536 39 H HN 0.185 nan 8.280 nan 0.000 0.529 40 M N 1.424 120.795 119.600 -0.381 0.000 2.575 40 M HA 0.384 4.859 4.480 -0.008 0.000 0.284 40 M C -0.431 175.781 176.300 -0.146 0.000 1.253 40 M CA -0.819 54.298 55.300 -0.305 0.000 0.861 40 M CB 2.823 35.131 32.600 -0.488 0.000 1.733 40 M HN 0.292 nan 8.290 nan 0.000 0.462 41 C N 0.577 119.810 119.300 -0.112 0.000 2.560 41 C HA 0.456 4.911 4.460 -0.008 0.000 0.334 41 C C 1.192 176.140 174.990 -0.070 0.000 1.404 41 C CA -0.567 58.406 59.018 -0.075 0.000 2.410 41 C CB 0.094 27.785 27.740 -0.082 0.000 2.268 41 C HN 1.007 nan 8.230 nan 0.000 0.673 42 M N 1.435 121.014 119.600 -0.036 0.000 2.428 42 M HA 0.078 4.553 4.480 -0.008 0.000 0.239 42 M C 1.405 177.687 176.300 -0.030 0.000 1.121 42 M CA 0.427 55.743 55.300 0.027 0.000 1.019 42 M CB -0.625 31.998 32.600 0.040 0.000 1.485 42 M HN 0.918 nan 8.290 nan 0.000 0.484 43 N N -0.235 118.400 118.700 -0.110 0.000 2.251 43 N HA 0.058 4.793 4.740 -0.008 0.000 0.217 43 N C 0.945 176.365 175.510 -0.151 0.000 1.124 43 N CA -0.259 52.711 53.050 -0.133 0.000 0.843 43 N CB 0.311 38.704 38.487 -0.156 0.000 1.024 43 N HN -0.006 nan 8.380 nan 0.000 0.501 44 V N 1.567 121.340 119.914 -0.235 0.000 2.282 44 V HA -0.278 3.837 4.120 -0.008 0.000 0.249 44 V C 1.527 177.594 176.094 -0.045 0.000 1.057 44 V CA 1.987 64.141 62.300 -0.243 0.000 1.032 44 V CB -0.456 30.989 31.823 -0.630 0.000 0.645 44 V HN 0.375 nan 8.190 nan 0.000 0.447 45 D N -0.667 119.761 120.400 0.047 0.000 2.350 45 D HA -0.070 4.565 4.640 -0.008 0.000 0.216 45 D C 1.842 178.238 176.300 0.161 0.000 0.968 45 D CA 0.734 54.877 54.000 0.239 0.000 0.894 45 D CB 0.078 41.084 40.800 0.344 0.000 0.909 45 D HN 0.378 nan 8.370 nan 0.000 0.520 46 V N 0.084 120.023 119.914 0.043 0.000 2.492 46 V HA -0.030 4.085 4.120 -0.008 0.000 0.241 46 V C 2.499 178.590 176.094 -0.005 0.000 1.041 46 V CA 0.427 62.733 62.300 0.009 0.000 1.057 46 V CB -0.162 31.625 31.823 -0.061 0.000 0.711 46 V HN 0.146 nan 8.190 nan 0.000 0.468 47 L N -0.321 120.872 121.223 -0.051 0.000 2.012 47 L HA -0.198 4.137 4.340 -0.008 0.000 0.210 47 L C 2.445 179.344 176.870 0.050 0.000 1.073 47 L CA 1.688 56.490 54.840 -0.062 0.000 0.748 47 L CB -0.530 41.402 42.059 -0.212 0.000 0.891 47 L HN 0.312 nan 8.230 nan 0.000 0.431 48 L N -0.256 120.989 121.223 0.037 0.000 1.988 48 L HA -0.127 4.208 4.340 -0.008 0.000 0.207 48 L C -0.060 176.656 176.870 -0.257 0.000 1.071 48 L CA 1.346 56.151 54.840 -0.058 0.000 0.744 48 L CB -2.079 39.988 42.059 0.013 0.000 0.893 48 L HN 0.233 nan 8.230 nan 0.000 0.433 49 P HA -0.122 nan 4.420 nan 0.000 0.218 49 P C 1.527 178.776 177.300 -0.085 0.000 1.149 49 P CA 1.480 64.450 63.100 -0.217 0.000 0.817 49 P CB -0.173 31.531 31.700 0.007 0.000 0.785 50 T N 0.283 114.837 114.554 0.001 0.000 2.746 50 T HA -0.103 4.242 4.350 -0.008 0.000 0.267 50 T C 2.064 176.823 174.700 0.098 0.000 1.039 50 T CA 1.839 63.990 62.100 0.085 0.000 1.142 50 T CB -0.835 68.101 68.868 0.114 0.000 0.866 50 T HN 0.097 nan 8.240 nan 0.000 0.444 51 A N 0.865 123.727 122.820 0.070 0.000 1.930 51 A HA -0.018 4.297 4.320 -0.008 0.000 0.217 51 A C 2.568 180.132 177.584 -0.034 0.000 1.175 51 A CA 1.212 53.286 52.037 0.062 0.000 0.627 51 A CB -0.870 18.169 19.000 0.066 0.000 0.815 51 A HN 0.367 nan 8.150 nan 0.000 0.443 52 V N -1.059 118.788 119.914 -0.112 0.000 2.358 52 V HA -0.289 3.826 4.120 -0.008 0.000 0.246 52 V C 2.622 178.649 176.094 -0.112 0.000 1.047 52 V CA 1.874 64.089 62.300 -0.142 0.000 1.035 52 V CB -1.181 30.500 31.823 -0.238 0.000 0.658 52 V HN 0.696 nan 8.190 nan 0.000 0.452 53 C N -0.145 119.100 119.300 -0.093 0.000 2.413 53 C HA -0.205 4.250 4.460 -0.008 0.000 0.276 53 C C 2.853 177.761 174.990 -0.136 0.000 1.248 53 C CA 1.726 60.688 59.018 -0.093 0.000 1.742 53 C CB -0.882 26.825 27.740 -0.056 0.000 2.017 53 C HN 0.611 nan 8.230 nan 0.000 0.481 54 K N 0.371 120.697 120.400 -0.123 0.000 2.032 54 K HA -0.188 4.127 4.320 -0.008 0.000 0.209 54 K C 2.245 178.763 176.600 -0.136 0.000 1.048 54 K CA 1.605 57.777 56.287 -0.192 0.000 0.927 54 K CB -0.186 32.302 32.500 -0.020 0.000 0.712 54 K HN 0.396 nan 8.250 nan 0.000 0.441 55 R N -0.023 120.425 120.500 -0.086 0.000 2.075 55 R HA -0.071 4.264 4.340 -0.008 0.000 0.232 55 R C 2.282 178.532 176.300 -0.083 0.000 1.126 55 R CA 1.262 57.318 56.100 -0.075 0.000 0.963 55 R CB -0.219 30.042 30.300 -0.065 0.000 0.858 55 R HN 0.052 nan 8.270 nan 0.000 0.435 56 V N 0.673 120.530 119.914 -0.095 0.000 2.358 56 V HA -0.219 3.896 4.120 -0.008 0.000 0.246 56 V C 2.321 178.361 176.094 -0.090 0.000 1.047 56 V CA 1.938 64.183 62.300 -0.092 0.000 1.035 56 V CB -0.643 31.117 31.823 -0.106 0.000 0.658 56 V HN 0.431 nan 8.190 nan 0.000 0.452 57 A N -0.402 122.349 122.820 -0.115 0.000 1.902 57 A HA -0.266 4.049 4.320 -0.008 0.000 0.217 57 A C 2.155 179.676 177.584 -0.106 0.000 1.181 57 A CA 1.984 53.946 52.037 -0.124 0.000 0.623 57 A CB -0.510 18.375 19.000 -0.192 0.000 0.818 57 A HN 0.617 nan 8.150 nan 0.000 0.443 58 E N -0.599 119.538 120.200 -0.106 0.000 2.085 58 E HA -0.204 4.141 4.350 -0.008 0.000 0.194 58 E C 2.368 178.934 176.600 -0.058 0.000 0.994 58 E CA 1.285 57.639 56.400 -0.077 0.000 0.801 58 E CB -0.154 29.507 29.700 -0.066 0.000 0.743 58 E HN 0.516 nan 8.360 nan 0.000 0.453 59 R N 0.284 120.751 120.500 -0.055 0.000 2.090 59 R HA -0.045 4.290 4.340 -0.008 0.000 0.228 59 R C 2.463 178.741 176.300 -0.037 0.000 1.110 59 R CA 1.282 57.357 56.100 -0.042 0.000 0.973 59 R CB -0.215 30.060 30.300 -0.041 0.000 0.869 59 R HN 0.355 nan 8.270 nan 0.000 0.440 60 I N -3.693 116.852 120.570 -0.041 0.000 3.956 60 I HA 0.393 4.558 4.170 -0.008 0.000 0.333 60 I C 0.599 176.694 176.117 -0.036 0.000 1.302 60 I CA 0.355 61.636 61.300 -0.031 0.000 1.122 60 I CB 0.819 38.806 38.000 -0.020 0.000 1.013 60 I HN 0.140 nan 8.210 nan 0.000 0.405 61 G N 1.862 110.633 108.800 -0.048 0.000 2.212 61 G HA2 -0.104 3.851 3.960 -0.008 0.000 0.255 61 G HA3 -0.104 3.851 3.960 -0.008 0.000 0.255 61 G C 0.157 175.020 174.900 -0.063 0.000 1.062 61 G CA 0.104 45.172 45.100 -0.053 0.000 0.815 61 G HN 0.933 nan 8.290 nan 0.000 0.497 62 A N -0.929 121.848 122.820 -0.072 0.000 2.261 62 A HA 0.970 5.286 4.320 -0.008 0.000 0.323 62 A C 0.183 177.713 177.584 -0.090 0.000 1.107 62 A CA -0.644 51.345 52.037 -0.079 0.000 0.883 62 A CB 1.082 20.039 19.000 -0.073 0.000 1.251 62 A HN 0.874 nan 8.150 nan 0.000 0.502 63 L N -0.167 121.012 121.223 -0.073 0.000 2.341 63 L HA 0.604 4.939 4.340 -0.008 0.000 0.267 63 L C -1.115 175.720 176.870 -0.059 0.000 1.009 63 L CA -0.989 53.816 54.840 -0.058 0.000 0.819 63 L CB 2.138 44.216 42.059 0.032 0.000 1.323 63 L HN 0.403 nan 8.230 nan 0.000 0.425 64 V N 2.576 122.428 119.914 -0.102 0.000 2.448 64 V HA 0.432 4.548 4.120 -0.008 0.000 0.295 64 V C 0.268 176.425 176.094 0.105 0.000 1.025 64 V CA -0.633 61.632 62.300 -0.058 0.000 0.859 64 V CB 1.665 33.337 31.823 -0.251 0.000 0.988 64 V HN 0.626 nan 8.190 nan 0.000 0.431 65 M N 4.667 124.339 119.600 0.119 0.000 2.247 65 M HA 0.411 4.887 4.480 -0.008 0.000 0.326 65 M C -2.385 174.009 176.300 0.155 0.000 1.134 65 M CA -2.253 53.128 55.300 0.134 0.000 1.136 65 M CB 0.284 32.949 32.600 0.108 0.000 1.454 65 M HN 0.280 nan 8.290 nan 0.000 0.467 66 P HA 0.059 nan 4.420 nan 0.000 0.262 66 P C 0.034 177.383 177.300 0.082 0.000 1.182 66 P CA 0.175 63.328 63.100 0.088 0.000 0.761 66 P CB 0.167 31.898 31.700 0.052 0.000 0.795 67 G N 3.197 112.040 108.800 0.072 0.000 2.539 67 G HA2 0.346 4.301 3.960 -0.008 0.000 0.258 67 G HA3 0.346 4.301 3.960 -0.008 0.000 0.258 67 G C -0.463 174.471 174.900 0.056 0.000 1.202 67 G CA -0.723 44.418 45.100 0.067 0.000 0.851 67 G HN 0.429 nan 8.290 nan 0.000 0.556 68 L N 1.794 123.059 121.223 0.070 0.000 2.369 68 L HA 0.122 4.457 4.340 -0.008 0.000 0.279 68 L C 1.269 178.165 176.870 0.042 0.000 1.108 68 L CA -0.503 54.385 54.840 0.080 0.000 0.852 68 L CB 1.236 43.359 42.059 0.106 0.000 1.169 68 L HN 0.558 nan 8.230 nan 0.000 0.452 69 Q N 2.615 122.418 119.800 0.005 0.000 2.354 69 Q HA 0.057 4.392 4.340 -0.008 0.000 0.203 69 Q C -0.546 175.224 176.000 -0.383 0.000 0.933 69 Q CA 0.962 56.641 55.803 -0.207 0.000 0.901 69 Q CB 0.216 28.767 28.738 -0.313 0.000 1.007 69 Q HN 0.521 nan 8.270 nan 0.000 0.495 70 Y N -0.447 119.863 120.300 0.015 0.000 2.350 70 Y HA 0.616 5.160 4.550 -0.011 0.000 0.338 70 Y C 0.697 176.615 175.900 0.029 0.000 0.961 70 Y CA -0.812 57.289 58.100 0.002 0.000 1.100 70 Y CB 1.946 40.404 38.460 -0.002 0.000 1.179 70 Y HN -0.099 nan 8.280 nan 0.000 0.454 71 G N 0.733 109.615 108.800 0.137 0.000 3.075 71 G HA2 0.292 4.247 3.960 -0.008 0.000 0.253 71 G HA3 0.292 4.247 3.960 -0.008 0.000 0.253 71 G C -1.812 173.218 174.900 0.216 0.000 1.353 71 G CA -0.718 44.501 45.100 0.197 0.000 1.051 71 G HN 0.486 nan 8.290 nan 0.000 0.553 72 Y N 0.713 121.140 120.300 0.212 0.000 2.357 72 Y HA 0.326 4.872 4.550 -0.005 0.000 0.340 72 Y C 1.132 177.157 175.900 0.208 0.000 1.260 72 Y CA -0.097 58.057 58.100 0.090 0.000 1.425 72 Y CB 0.554 39.018 38.460 0.008 0.000 1.326 72 Y HN 0.351 nan 8.280 nan 0.000 0.580 73 K N 2.680 122.454 120.400 -1.044 0.000 2.504 73 K HA -0.026 4.289 4.320 -0.008 0.000 0.278 73 K C 0.209 176.720 176.600 -0.148 0.000 1.025 73 K CA 0.392 56.316 56.287 -0.604 0.000 1.093 73 K CB 0.147 32.164 32.500 -0.804 0.000 0.873 73 K HN 0.595 nan 8.250 nan 0.000 0.483 74 S N 3.232 118.955 115.700 0.038 0.000 2.546 74 S HA -0.045 4.420 4.470 -0.008 0.000 0.290 74 S C -0.271 174.380 174.600 0.085 0.000 1.290 74 S CA -0.426 57.839 58.200 0.109 0.000 1.069 74 S CB 0.335 63.569 63.200 0.057 0.000 0.846 74 S HN 0.290 nan 8.310 nan 0.000 0.495 75 Q N 3.093 122.937 119.800 0.073 0.000 2.245 75 Q HA 0.212 4.547 4.340 -0.008 0.000 0.256 75 Q C 0.983 176.956 176.000 -0.045 0.000 0.942 75 Q CA -0.419 55.429 55.803 0.074 0.000 0.896 75 Q CB 1.413 30.222 28.738 0.119 0.000 1.272 75 Q HN 0.931 nan 8.270 nan 0.000 0.442 76 Q N 2.512 122.274 119.800 -0.064 0.000 2.096 76 Q HA -0.226 4.109 4.340 -0.008 0.000 0.208 76 Q C 0.568 176.380 176.000 -0.314 0.000 0.993 76 Q CA 2.121 57.852 55.803 -0.121 0.000 0.862 76 Q CB 0.224 28.855 28.738 -0.177 0.000 0.915 76 Q HN 0.439 nan 8.270 nan 0.000 0.416 77 K N -0.608 119.466 120.400 -0.543 0.000 2.525 77 K HA 0.001 4.317 4.320 -0.008 0.000 0.192 77 K C 1.220 177.584 176.600 -0.393 0.000 1.029 77 K CA 0.909 56.762 56.287 -0.724 0.000 1.029 77 K CB 0.416 32.441 32.500 -0.792 0.000 0.814 77 K HN 0.286 nan 8.250 nan 0.000 0.503 78 S N -2.799 112.701 115.700 -0.333 0.000 2.744 78 S HA 0.167 4.632 4.470 -0.008 0.000 0.265 78 S C 1.144 175.514 174.600 -0.383 0.000 1.065 78 S CA -0.141 57.813 58.200 -0.411 0.000 1.191 78 S CB 1.304 64.168 63.200 -0.558 0.000 1.150 78 S HN 0.194 nan 8.310 nan 0.000 0.646 79 G N -0.151 108.399 108.800 -0.417 0.000 4.250 79 G HA2 0.512 4.467 3.960 -0.008 0.000 0.242 79 G HA3 0.512 4.467 3.960 -0.008 0.000 0.242 79 G C 0.907 175.435 174.900 -0.620 0.000 1.075 79 G CA 0.018 44.621 45.100 -0.829 0.000 0.846 79 G HN 1.300 nan 8.290 nan 0.000 0.445 80 G N -0.509 108.146 108.800 -0.242 0.000 2.383 80 G HA2 0.338 4.293 3.960 -0.008 0.000 0.229 80 G HA3 0.338 4.293 3.960 -0.008 0.000 0.229 80 G C 1.096 176.126 174.900 0.216 0.000 1.089 80 G CA 0.979 46.051 45.100 -0.047 0.000 0.640 80 G HN 2.391 nan 8.290 nan 0.000 0.510 81 G N -0.928 107.955 108.800 0.139 0.000 2.465 81 G HA2 0.193 4.148 3.960 -0.008 0.000 0.681 81 G HA3 0.193 4.148 3.960 -0.008 0.000 0.681 81 G C -0.113 174.954 174.900 0.278 0.000 1.340 81 G CA 0.564 45.849 45.100 0.309 0.000 0.884 81 G HN 0.836 nan 8.290 nan 0.000 0.650 82 N N 0.147 119.004 118.700 0.262 0.000 2.449 82 N HA -0.078 4.657 4.740 -0.008 0.000 0.191 82 N C 1.602 177.211 175.510 0.165 0.000 1.161 82 N CA 0.752 53.897 53.050 0.158 0.000 0.863 82 N CB -0.080 38.458 38.487 0.085 0.000 0.980 82 N HN 0.736 nan 8.380 nan 0.000 0.458 83 H N -1.638 117.502 119.070 0.116 0.000 2.548 83 H HA 0.061 4.614 4.556 -0.005 0.000 0.265 83 H C 0.040 175.352 175.328 -0.026 0.000 0.969 83 H CA -0.341 55.717 56.048 0.016 0.000 1.155 83 H CB -0.662 29.066 29.762 -0.057 0.000 1.394 83 H HN -0.028 nan 8.280 nan 0.000 0.570 84 F N 3.317 122.986 119.950 -0.469 0.000 2.518 84 F HA 0.248 4.763 4.527 -0.020 0.000 0.359 84 F C -1.570 174.171 175.800 -0.099 0.000 1.118 84 F CA -1.926 55.905 58.000 -0.282 0.000 1.287 84 F CB 0.336 39.187 39.000 -0.249 0.000 1.132 84 F HN 0.061 nan 8.300 nan 0.000 0.587 85 P HA 0.260 nan 4.420 nan 0.000 0.272 85 P C 0.664 178.030 177.300 0.110 0.000 1.230 85 P CA 0.551 63.702 63.100 0.084 0.000 0.788 85 P CB 0.882 32.620 31.700 0.063 0.000 0.949 86 G N 0.666 109.512 108.800 0.077 0.000 2.640 86 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.226 86 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.226 86 G C 0.317 175.260 174.900 0.072 0.000 1.222 86 G CA 0.309 45.452 45.100 0.071 0.000 0.729 86 G HN 0.681 nan 8.290 nan 0.000 0.516 87 T N 2.665 117.265 114.554 0.078 0.000 2.871 87 T HA 0.463 4.808 4.350 -0.008 0.000 0.296 87 T C 0.042 174.781 174.700 0.065 0.000 0.998 87 T CA 1.378 63.514 62.100 0.060 0.000 1.162 87 T CB 0.836 69.738 68.868 0.057 0.000 0.947 87 T HN 0.448 nan 8.240 nan 0.000 0.536 88 T N 3.995 118.600 114.554 0.085 0.000 2.963 88 T HA 0.422 4.768 4.350 -0.008 0.000 0.328 88 T C -0.325 174.461 174.700 0.142 0.000 1.048 88 T CA -0.639 61.535 62.100 0.124 0.000 1.033 88 T CB 0.881 69.886 68.868 0.228 0.000 1.010 88 T HN 0.466 nan 8.240 nan 0.000 0.469 89 S N 3.001 118.727 115.700 0.043 0.000 2.532 89 S HA 0.664 5.129 4.470 -0.008 0.000 0.301 89 S C -0.093 174.484 174.600 -0.038 0.000 1.083 89 S CA -0.886 57.313 58.200 -0.001 0.000 1.025 89 S CB 1.102 64.249 63.200 -0.089 0.000 1.056 89 S HN 0.490 nan 8.310 nan 0.000 0.494 90 L N 1.749 122.961 121.223 -0.019 0.000 2.379 90 L HA 0.438 4.773 4.340 -0.008 0.000 0.269 90 L C -0.023 176.817 176.870 -0.050 0.000 1.084 90 L CA -1.004 53.819 54.840 -0.027 0.000 0.802 90 L CB 0.528 42.603 42.059 0.026 0.000 1.175 90 L HN 0.497 nan 8.230 nan 0.000 0.448 91 D N 0.968 121.348 120.400 -0.033 0.000 2.368 91 D HA 0.074 4.709 4.640 -0.008 0.000 0.240 91 D C 1.030 177.317 176.300 -0.022 0.000 1.169 91 D CA 0.332 54.329 54.000 -0.005 0.000 0.906 91 D CB 1.405 42.202 40.800 -0.004 0.000 1.187 91 D HN 0.699 nan 8.370 nan 0.000 0.435 92 G N 0.865 109.603 108.800 -0.103 0.000 2.440 92 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.218 92 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.218 92 G C 1.419 176.271 174.900 -0.080 0.000 1.154 92 G CA 1.128 45.917 45.100 -0.518 0.000 0.767 92 G HN 0.535 nan 8.290 nan 0.000 0.552 93 A N 0.261 123.087 122.820 0.010 0.000 1.933 93 A HA -0.014 4.301 4.320 -0.008 0.000 0.218 93 A C 2.540 180.143 177.584 0.032 0.000 1.175 93 A CA 2.446 54.510 52.037 0.044 0.000 0.628 93 A CB -0.830 18.191 19.000 0.036 0.000 0.814 93 A HN 0.318 nan 8.150 nan 0.000 0.444 94 T N -0.005 114.557 114.554 0.014 0.000 2.737 94 T HA -0.109 4.236 4.350 -0.008 0.000 0.265 94 T C 1.842 176.562 174.700 0.034 0.000 1.038 94 T CA 1.437 63.546 62.100 0.014 0.000 1.144 94 T CB -0.361 68.506 68.868 -0.001 0.000 0.866 94 T HN 0.305 nan 8.240 nan 0.000 0.434 95 L N 1.215 122.462 121.223 0.041 0.000 2.027 95 L HA -0.044 4.291 4.340 -0.008 0.000 0.206 95 L C 2.510 179.439 176.870 0.099 0.000 1.074 95 L CA 1.892 56.781 54.840 0.081 0.000 0.745 95 L CB -1.393 40.725 42.059 0.098 0.000 0.898 95 L HN 0.168 nan 8.230 nan 0.000 0.433 96 T N -0.396 114.226 114.554 0.114 0.000 2.684 96 T HA -0.150 4.195 4.350 -0.008 0.000 0.267 96 T C 1.662 176.399 174.700 0.061 0.000 1.036 96 T CA 1.440 63.607 62.100 0.111 0.000 1.148 96 T CB -0.907 68.042 68.868 0.135 0.000 0.863 96 T HN 0.613 nan 8.240 nan 0.000 0.436 97 G N 0.669 109.497 108.800 0.047 0.000 2.422 97 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.218 97 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.218 97 G C 1.716 176.629 174.900 0.022 0.000 1.146 97 G CA 1.391 46.507 45.100 0.026 0.000 0.769 97 G HN 0.448 nan 8.290 nan 0.000 0.547 98 T N 0.822 115.397 114.554 0.035 0.000 2.708 98 T HA -0.107 4.238 4.350 -0.008 0.000 0.266 98 T C 2.562 177.281 174.700 0.033 0.000 1.037 98 T CA 1.252 63.373 62.100 0.036 0.000 1.146 98 T CB -0.261 68.639 68.868 0.055 0.000 0.865 98 T HN 0.063 nan 8.240 nan 0.000 0.435 99 V N 1.533 121.473 119.914 0.044 0.000 2.295 99 V HA -0.218 3.897 4.120 -0.008 0.000 0.246 99 V C 2.657 178.751 176.094 -0.000 0.000 1.049 99 V CA 1.891 64.213 62.300 0.036 0.000 1.024 99 V CB -0.714 31.141 31.823 0.054 0.000 0.648 99 V HN 0.500 nan 8.190 nan 0.000 0.447 100 Q N -0.210 119.585 119.800 -0.009 0.000 2.061 100 Q HA -0.282 4.053 4.340 -0.008 0.000 0.204 100 Q C 1.945 177.911 176.000 -0.058 0.000 0.984 100 Q CA 2.263 58.040 55.803 -0.043 0.000 0.846 100 Q CB -0.150 28.569 28.738 -0.031 0.000 0.902 100 Q HN 0.626 nan 8.270 nan 0.000 0.421 101 D N 0.247 120.627 120.400 -0.033 0.000 2.117 101 D HA -0.125 4.510 4.640 -0.008 0.000 0.197 101 D C 1.900 178.170 176.300 -0.050 0.000 0.987 101 D CA 1.081 55.059 54.000 -0.037 0.000 0.829 101 D CB -0.155 40.635 40.800 -0.016 0.000 0.961 101 D HN 0.369 nan 8.370 nan 0.000 0.460 102 I N 0.528 121.079 120.570 -0.032 0.000 2.202 102 I HA -0.206 3.959 4.170 -0.008 0.000 0.242 102 I C 2.343 178.423 176.117 -0.062 0.000 1.091 102 I CA 0.681 61.965 61.300 -0.028 0.000 1.368 102 I CB -0.124 37.884 38.000 0.014 0.000 1.058 102 I HN -0.050 nan 8.210 nan 0.000 0.410 103 I N 0.405 120.922 120.570 -0.089 0.000 2.226 103 I HA -0.317 3.848 4.170 -0.008 0.000 0.245 103 I C 2.805 178.749 176.117 -0.287 0.000 1.100 103 I CA 1.285 62.464 61.300 -0.202 0.000 1.374 103 I CB -0.458 37.369 38.000 -0.289 0.000 1.057 103 I HN 0.212 nan 8.210 nan 0.000 0.413 104 R N 0.989 121.359 120.500 -0.215 0.000 2.083 104 R HA -0.210 4.125 4.340 -0.008 0.000 0.237 104 R C 2.172 178.374 176.300 -0.163 0.000 1.137 104 R CA 1.664 57.654 56.100 -0.184 0.000 0.951 104 R CB -0.110 30.118 30.300 -0.120 0.000 0.851 104 R HN 0.327 nan 8.270 nan 0.000 0.434 105 E N 0.646 120.744 120.200 -0.169 0.000 2.072 105 E HA -0.165 4.180 4.350 -0.008 0.000 0.191 105 E C 2.164 178.448 176.600 -0.527 0.000 0.985 105 E CA 1.000 57.245 56.400 -0.258 0.000 0.801 105 E CB -0.145 29.440 29.700 -0.191 0.000 0.750 105 E HN 0.431 nan 8.360 nan 0.000 0.452 106 L N 0.498 121.523 121.223 -0.329 0.000 2.046 106 L HA -0.161 4.174 4.340 -0.008 0.000 0.208 106 L C 2.584 179.488 176.870 0.055 0.000 1.077 106 L CA 1.108 55.849 54.840 -0.165 0.000 0.747 106 L CB -0.571 41.584 42.059 0.161 0.000 0.896 106 L HN 0.063 nan 8.230 nan 0.000 0.432 107 A N 0.106 122.983 122.820 0.094 0.000 1.933 107 A HA -0.249 4.066 4.320 -0.008 0.000 0.218 107 A C 2.438 180.077 177.584 0.091 0.000 1.175 107 A CA 1.735 53.878 52.037 0.176 0.000 0.628 107 A CB -0.592 18.409 19.000 0.001 0.000 0.814 107 A HN 0.359 nan 8.150 nan 0.000 0.444 108 R N -0.826 119.673 120.500 -0.001 0.000 2.096 108 R HA -0.184 4.151 4.340 -0.008 0.000 0.235 108 R C 1.857 178.259 176.300 0.170 0.000 1.127 108 R CA 1.849 57.978 56.100 0.049 0.000 0.968 108 R CB -0.485 29.824 30.300 0.016 0.000 0.861 108 R HN 0.803 nan 8.270 nan 0.000 0.440 109 H N -1.892 117.258 119.070 0.132 0.000 2.491 109 H HA 0.020 4.571 4.556 -0.009 0.000 0.290 109 H C 1.170 176.566 175.328 0.113 0.000 1.050 109 H CA 0.323 56.471 56.048 0.167 0.000 1.309 109 H CB 0.321 30.259 29.762 0.293 0.000 1.392 109 H HN 0.623 nan 8.280 nan 0.000 0.554 110 G N 0.052 108.979 108.800 0.212 0.000 2.179 110 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.220 110 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.220 110 G C 0.376 175.320 174.900 0.072 0.000 0.990 110 G CA -0.068 45.103 45.100 0.118 0.000 0.646 110 G HN 0.620 nan 8.290 nan 0.000 0.517 111 A N -0.051 122.837 122.820 0.112 0.000 2.407 111 A HA 0.746 5.061 4.320 -0.008 0.000 0.248 111 A C 1.218 178.713 177.584 -0.148 0.000 1.082 111 A CA 0.397 52.430 52.037 -0.008 0.000 0.785 111 A CB 0.351 19.395 19.000 0.075 0.000 1.020 111 A HN 0.306 nan 8.150 nan 0.000 0.489 112 R N 0.397 120.628 120.500 -0.448 0.000 2.538 112 R HA 0.153 4.488 4.340 -0.008 0.000 0.372 112 R C -0.620 175.070 176.300 -1.016 0.000 0.950 112 R CA 0.176 55.801 56.100 -0.790 0.000 1.168 112 R CB 0.511 30.617 30.300 -0.323 0.000 1.542 112 R HN 0.780 nan 8.270 nan 0.000 0.536 113 R N 0.774 120.736 120.500 -0.896 0.000 2.502 113 R HA 0.443 4.778 4.340 -0.008 0.000 0.298 113 R C -1.402 174.486 176.300 -0.688 0.000 1.018 113 R CA -0.692 54.817 56.100 -0.985 0.000 0.899 113 R CB 2.066 31.582 30.300 -1.308 0.000 1.181 113 R HN -0.163 nan 8.270 nan 0.000 0.444 114 L N 2.923 123.923 121.223 -0.373 0.000 2.410 114 L HA 0.549 4.884 4.340 -0.008 0.000 0.270 114 L C -1.372 175.575 176.870 0.127 0.000 0.983 114 L CA -0.740 54.074 54.840 -0.043 0.000 0.822 114 L CB 2.387 44.556 42.059 0.184 0.000 1.285 114 L HN 0.343 nan 8.230 nan 0.000 0.409 115 V N 6.210 126.192 119.914 0.114 0.000 2.384 115 V HA 0.439 4.554 4.120 -0.008 0.000 0.287 115 V C -0.125 176.028 176.094 0.098 0.000 1.020 115 V CA -0.470 61.919 62.300 0.148 0.000 0.850 115 V CB 1.404 33.303 31.823 0.127 0.000 0.987 115 V HN 0.595 nan 8.190 nan 0.000 0.436 116 L N 5.687 126.968 121.223 0.096 0.000 2.257 116 L HA 0.551 4.886 4.340 -0.008 0.000 0.290 116 L C -0.047 176.854 176.870 0.051 0.000 1.044 116 L CA 0.041 54.926 54.840 0.076 0.000 0.810 116 L CB 1.220 43.326 42.059 0.078 0.000 1.193 116 L HN 0.634 nan 8.230 nan 0.000 0.425 117 M N 4.502 124.129 119.600 0.044 0.000 2.047 117 M HA 0.310 4.785 4.480 -0.008 0.000 0.342 117 M C -0.563 175.767 176.300 0.049 0.000 1.058 117 M CA -0.521 54.795 55.300 0.027 0.000 0.991 117 M CB 0.745 33.352 32.600 0.012 0.000 1.474 117 M HN 0.470 nan 8.290 nan 0.000 0.419 118 N N 2.806 121.511 118.700 0.008 0.000 2.514 118 N HA 0.430 5.165 4.740 -0.008 0.000 0.277 118 N C 0.506 176.064 175.510 0.079 0.000 1.126 118 N CA 0.283 53.357 53.050 0.040 0.000 0.978 118 N CB 1.461 39.932 38.487 -0.027 0.000 1.106 118 N HN 0.765 nan 8.380 nan 0.000 0.461 119 G N 0.819 109.795 108.800 0.293 0.000 3.228 119 G HA2 -0.014 3.941 3.960 -0.008 0.000 0.245 119 G HA3 -0.014 3.941 3.960 -0.008 0.000 0.245 119 G C -0.545 174.817 174.900 0.770 0.000 1.051 119 G CA 0.009 45.454 45.100 0.575 0.000 0.809 119 G HN 0.702 nan 8.290 nan 0.000 0.531 120 H N -0.939 118.441 119.070 0.517 0.000 2.800 120 H HA 0.375 4.927 4.556 -0.007 0.000 0.322 120 H C 0.612 176.259 175.328 0.532 0.000 0.979 120 H CA -1.204 55.147 56.048 0.505 0.000 1.277 120 H CB 0.828 30.799 29.762 0.349 0.000 1.484 120 H HN -0.005 nan 8.280 nan 0.000 0.512 121 Y N 3.663 124.075 120.300 0.187 0.000 2.096 121 Y HA -0.334 4.211 4.550 -0.008 0.000 0.278 121 Y C 1.553 177.473 175.900 0.032 0.000 1.192 121 Y CA 2.550 60.754 58.100 0.174 0.000 1.143 121 Y CB 0.270 38.719 38.460 -0.017 0.000 0.963 121 Y HN 0.740 nan 8.280 nan 0.000 0.505 122 E N -0.190 119.979 120.200 -0.050 0.000 2.338 122 E HA -0.148 4.197 4.350 -0.008 0.000 0.197 122 E C 1.639 178.403 176.600 0.274 0.000 1.007 122 E CA 0.889 57.371 56.400 0.136 0.000 0.849 122 E CB -0.226 29.578 29.700 0.173 0.000 0.774 122 E HN 0.473 nan 8.360 nan 0.000 0.506 123 N N -0.190 118.660 118.700 0.250 0.000 2.309 123 N HA -0.062 4.673 4.740 -0.008 0.000 0.182 123 N C 1.429 177.074 175.510 0.225 0.000 1.018 123 N CA 0.699 53.957 53.050 0.347 0.000 0.876 123 N CB -0.134 38.548 38.487 0.326 0.000 0.972 123 N HN 0.021 nan 8.380 nan 0.000 0.434 124 S N 1.046 116.792 115.700 0.077 0.000 2.368 124 S HA -0.134 4.331 4.470 -0.008 0.000 0.226 124 S C 1.846 176.399 174.600 -0.079 0.000 1.044 124 S CA 1.154 59.341 58.200 -0.022 0.000 1.062 124 S CB -0.129 63.008 63.200 -0.105 0.000 0.931 124 S HN 0.286 nan 8.310 nan 0.000 0.440 125 M N 0.006 119.482 119.600 -0.206 0.000 2.296 125 M HA 0.086 4.561 4.480 -0.008 0.000 0.265 125 M C 1.653 177.667 176.300 -0.477 0.000 1.064 125 M CA 1.105 56.173 55.300 -0.386 0.000 1.109 125 M CB -1.417 30.857 32.600 -0.543 0.000 1.396 125 M HN 0.298 nan 8.290 nan 0.000 0.430 126 F N 0.006 119.899 119.950 -0.095 0.000 2.293 126 F HA -0.019 4.503 4.527 -0.007 0.000 0.297 126 F C 2.270 178.056 175.800 -0.023 0.000 1.089 126 F CA 0.614 58.569 58.000 -0.076 0.000 1.377 126 F CB -0.697 38.245 39.000 -0.097 0.000 1.051 126 F HN 0.007 nan 8.300 nan 0.000 0.511 127 I N -0.522 120.123 120.570 0.126 0.000 2.179 127 I HA -0.258 3.907 4.170 -0.008 0.000 0.242 127 I C 2.317 178.449 176.117 0.025 0.000 1.088 127 I CA 0.924 62.273 61.300 0.081 0.000 1.357 127 I CB -0.582 37.462 38.000 0.074 0.000 1.051 127 I HN -0.079 nan 8.210 nan 0.000 0.409 128 V N 0.842 120.743 119.914 -0.022 0.000 2.332 128 V HA -0.315 3.801 4.120 -0.008 0.000 0.248 128 V C 2.529 178.596 176.094 -0.044 0.000 1.055 128 V CA 2.322 64.596 62.300 -0.044 0.000 1.038 128 V CB -0.614 31.159 31.823 -0.083 0.000 0.651 128 V HN 0.451 nan 8.190 nan 0.000 0.450 129 E N 0.633 120.800 120.200 -0.056 0.000 2.106 129 E HA -0.083 4.262 4.350 -0.008 0.000 0.192 129 E C 2.186 178.779 176.600 -0.011 0.000 0.984 129 E CA 1.403 57.779 56.400 -0.040 0.000 0.806 129 E CB -0.688 28.987 29.700 -0.041 0.000 0.750 129 E HN 0.476 nan 8.360 nan 0.000 0.458 130 G N 0.759 109.567 108.800 0.015 0.000 2.418 130 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.217 130 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.217 130 G C 1.659 176.547 174.900 -0.020 0.000 1.158 130 G CA 1.032 46.138 45.100 0.011 0.000 0.771 130 G HN 0.324 nan 8.290 nan 0.000 0.545 131 I N 0.730 121.292 120.570 -0.014 0.000 2.179 131 I HA -0.147 4.018 4.170 -0.008 0.000 0.242 131 I C 2.425 178.513 176.117 -0.048 0.000 1.088 131 I CA 1.625 62.910 61.300 -0.024 0.000 1.357 131 I CB -0.276 37.729 38.000 0.008 0.000 1.051 131 I HN 0.148 nan 8.210 nan 0.000 0.409 132 D N 0.991 121.366 120.400 -0.042 0.000 2.104 132 D HA -0.176 4.460 4.640 -0.008 0.000 0.194 132 D C 2.239 178.491 176.300 -0.080 0.000 0.994 132 D CA 1.372 55.340 54.000 -0.054 0.000 0.830 132 D CB -0.027 40.745 40.800 -0.046 0.000 0.959 132 D HN 0.218 nan 8.370 nan 0.000 0.452 133 L N -0.110 121.070 121.223 -0.072 0.000 2.093 133 L HA -0.058 4.277 4.340 -0.008 0.000 0.208 133 L C 2.571 179.363 176.870 -0.130 0.000 1.085 133 L CA 0.971 55.758 54.840 -0.088 0.000 0.755 133 L CB -0.499 41.529 42.059 -0.050 0.000 0.904 133 L HN 0.085 nan 8.230 nan 0.000 0.435 134 A N 0.245 122.988 122.820 -0.128 0.000 1.873 134 A HA -0.136 4.179 4.320 -0.008 0.000 0.215 134 A C 2.247 179.699 177.584 -0.219 0.000 1.186 134 A CA 1.281 53.211 52.037 -0.178 0.000 0.616 134 A CB -0.646 18.236 19.000 -0.197 0.000 0.823 134 A HN 0.338 nan 8.150 nan 0.000 0.442 135 L N -0.972 120.140 121.223 -0.185 0.000 2.141 135 L HA -0.163 4.172 4.340 -0.008 0.000 0.209 135 L C 2.778 179.530 176.870 -0.197 0.000 1.094 135 L CA 1.537 56.280 54.840 -0.162 0.000 0.763 135 L CB -0.468 41.542 42.059 -0.082 0.000 0.908 135 L HN 0.502 nan 8.230 nan 0.000 0.437 136 R N 0.631 120.985 120.500 -0.243 0.000 2.083 136 R HA -0.207 4.128 4.340 -0.008 0.000 0.237 136 R C 2.082 177.948 176.300 -0.722 0.000 1.137 136 R CA 1.809 57.668 56.100 -0.401 0.000 0.951 136 R CB -0.137 29.955 30.300 -0.346 0.000 0.851 136 R HN 0.383 nan 8.270 nan 0.000 0.434 137 E N 0.409 120.278 120.200 -0.552 0.000 2.077 137 E HA -0.193 4.152 4.350 -0.008 0.000 0.193 137 E C 2.147 178.597 176.600 -0.249 0.000 0.989 137 E CA 1.421 57.552 56.400 -0.449 0.000 0.800 137 E CB -0.094 29.489 29.700 -0.196 0.000 0.746 137 E HN 0.384 nan 8.360 nan 0.000 0.452 138 L N 0.406 121.506 121.223 -0.206 0.000 2.042 138 L HA -0.219 4.116 4.340 -0.008 0.000 0.210 138 L C 2.746 179.582 176.870 -0.057 0.000 1.076 138 L CA 1.225 55.998 54.840 -0.112 0.000 0.749 138 L CB -0.412 41.572 42.059 -0.125 0.000 0.893 138 L HN 0.091 nan 8.230 nan 0.000 0.432 139 R N -0.701 119.739 120.500 -0.099 0.000 2.091 139 R HA -0.220 4.115 4.340 -0.008 0.000 0.238 139 R C 2.407 178.769 176.300 0.103 0.000 1.136 139 R CA 1.625 57.715 56.100 -0.016 0.000 0.959 139 R CB -0.264 30.010 30.300 -0.043 0.000 0.856 139 R HN 0.204 nan 8.270 nan 0.000 0.437 140 Y N -0.157 120.140 120.300 -0.006 0.000 2.256 140 Y HA -0.060 4.485 4.550 -0.008 0.000 0.288 140 Y C 2.119 178.017 175.900 -0.003 0.000 1.155 140 Y CA 0.738 58.835 58.100 -0.005 0.000 1.203 140 Y CB -0.685 37.769 38.460 -0.010 0.000 0.980 140 Y HN 0.227 nan 8.280 nan 0.000 0.530 141 A N -0.865 122.046 122.820 0.151 0.000 2.307 141 A HA 0.451 4.766 4.320 -0.008 0.000 0.218 141 A C 1.973 179.595 177.584 0.064 0.000 1.228 141 A CA 0.674 52.762 52.037 0.086 0.000 0.857 141 A CB -0.935 18.098 19.000 0.055 0.000 0.897 141 A HN 0.551 nan 8.150 nan 0.000 0.495 142 G N -0.699 108.143 108.800 0.070 0.000 2.143 142 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.248 142 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.248 142 G C 0.006 174.935 174.900 0.049 0.000 0.991 142 G CA 0.392 45.526 45.100 0.055 0.000 0.689 142 G HN 0.493 nan 8.290 nan 0.000 0.522 143 I N -0.155 120.443 120.570 0.046 0.000 2.321 143 I HA 0.464 4.629 4.170 -0.008 0.000 0.291 143 I C 0.881 177.033 176.117 0.057 0.000 0.998 143 I CA -0.438 60.896 61.300 0.055 0.000 1.227 143 I CB 1.849 39.885 38.000 0.060 0.000 1.368 143 I HN 0.086 nan 8.210 nan 0.000 0.466 144 Q N 2.803 122.644 119.800 0.067 0.000 2.140 144 Q HA 0.040 4.375 4.340 -0.008 0.000 0.227 144 Q C 0.247 176.298 176.000 0.084 0.000 0.798 144 Q CA 0.047 55.890 55.803 0.066 0.000 0.987 144 Q CB 0.562 29.328 28.738 0.048 0.000 1.161 144 Q HN 0.735 nan 8.270 nan 0.000 0.480 145 D N -0.867 119.592 120.400 0.100 0.000 2.424 145 D HA 0.017 4.652 4.640 -0.008 0.000 0.220 145 D C -0.415 175.946 176.300 0.102 0.000 1.150 145 D CA -0.394 53.656 54.000 0.084 0.000 0.831 145 D CB -0.250 40.579 40.800 0.049 0.000 0.981 145 D HN 0.051 nan 8.370 nan 0.000 0.500 146 F N 2.026 121.988 119.950 0.020 0.000 2.438 146 F HA 0.356 4.878 4.527 -0.009 0.000 0.356 146 F C 0.302 176.132 175.800 0.050 0.000 1.099 146 F CA -0.560 57.452 58.000 0.020 0.000 1.185 146 F CB 0.931 39.932 39.000 0.002 0.000 1.115 146 F HN -0.269 nan 8.300 nan 0.000 0.526 147 K N 5.102 125.535 120.400 0.055 0.000 2.324 147 K HA 0.731 5.046 4.320 -0.008 0.000 0.253 147 K C -2.057 174.715 176.600 0.287 0.000 0.932 147 K CA -0.714 55.704 56.287 0.217 0.000 0.799 147 K CB 1.767 34.425 32.500 0.264 0.000 1.154 147 K HN 0.475 nan 8.250 nan 0.000 0.425 148 V N 3.671 123.768 119.914 0.306 0.000 2.656 148 V HA 0.420 4.535 4.120 -0.008 0.000 0.307 148 V C -0.834 175.387 176.094 0.211 0.000 1.051 148 V CA -0.968 61.510 62.300 0.297 0.000 0.893 148 V CB 1.844 33.817 31.823 0.250 0.000 0.999 148 V HN 0.549 nan 8.190 nan 0.000 0.426 149 V N 4.927 124.976 119.914 0.225 0.000 2.417 149 V HA 0.566 4.681 4.120 -0.008 0.000 0.291 149 V C -0.313 175.843 176.094 0.103 0.000 1.024 149 V CA -0.561 61.803 62.300 0.107 0.000 0.861 149 V CB 1.908 33.768 31.823 0.061 0.000 0.985 149 V HN 0.642 nan 8.190 nan 0.000 0.436 150 V N 7.873 127.823 119.914 0.061 0.000 2.604 150 V HA 0.880 4.995 4.120 -0.008 0.000 0.305 150 V C -1.029 175.078 176.094 0.022 0.000 1.043 150 V CA -0.397 61.929 62.300 0.043 0.000 0.888 150 V CB 1.729 33.569 31.823 0.030 0.000 0.995 150 V HN 0.857 nan 8.190 nan 0.000 0.429 151 L N 3.605 124.832 121.223 0.007 0.000 2.622 151 L HA 0.802 5.137 4.340 -0.008 0.000 0.258 151 L C -0.690 176.095 176.870 -0.143 0.000 0.996 151 L CA -0.411 54.419 54.840 -0.017 0.000 0.858 151 L CB 1.922 44.068 42.059 0.146 0.000 1.449 151 L HN 0.398 nan 8.230 nan 0.000 0.411 152 S N 0.261 115.756 115.700 -0.343 0.000 2.442 152 S HA 0.351 4.816 4.470 -0.008 0.000 0.297 152 S C 0.400 174.494 174.600 -0.843 0.000 1.131 152 S CA -0.287 57.412 58.200 -0.836 0.000 1.092 152 S CB 0.736 63.122 63.200 -1.357 0.000 0.998 152 S HN 0.821 nan 8.310 nan 0.000 0.478 153 Y N 1.577 121.471 120.300 -0.678 0.000 2.256 153 Y HA -0.159 4.385 4.550 -0.010 0.000 0.288 153 Y C 1.686 177.492 175.900 -0.157 0.000 1.155 153 Y CA 1.276 59.210 58.100 -0.277 0.000 1.203 153 Y CB -0.797 37.594 38.460 -0.114 0.000 0.980 153 Y HN 0.834 nan 8.280 nan 0.000 0.530 154 W N 1.087 121.952 121.300 -0.725 0.000 2.465 154 W HA 0.025 4.680 4.660 -0.008 0.000 0.268 154 W C 0.992 176.995 176.519 -0.860 0.000 1.242 154 W CA 0.646 57.379 57.345 -1.021 0.000 1.248 154 W CB -0.928 27.296 29.460 -2.061 0.000 1.118 154 W HN -0.047 nan 8.180 nan 0.000 0.587 155 D N 0.636 120.736 120.400 -0.500 0.000 2.309 155 D HA -0.139 4.496 4.640 -0.008 0.000 0.212 155 D C 1.322 177.566 176.300 -0.094 0.000 0.968 155 D CA 1.014 54.902 54.000 -0.187 0.000 0.882 155 D CB -0.582 40.084 40.800 -0.223 0.000 0.918 155 D HN 0.236 nan 8.370 nan 0.000 0.503 156 F N 0.274 120.184 119.950 -0.067 0.000 2.780 156 F HA 0.008 4.530 4.527 -0.009 0.000 0.299 156 F C 1.101 176.958 175.800 0.096 0.000 1.146 156 F CA 0.143 58.156 58.000 0.022 0.000 1.428 156 F CB 0.287 39.301 39.000 0.024 0.000 1.115 156 F HN -0.293 nan 8.300 nan 0.000 0.583 157 V N 2.094 122.181 119.914 0.288 0.000 2.313 157 V HA 0.071 4.186 4.120 -0.008 0.000 0.252 157 V C 0.753 177.009 176.094 0.270 0.000 1.112 157 V CA 0.102 62.602 62.300 0.333 0.000 0.984 157 V CB 0.077 32.200 31.823 0.500 0.000 1.157 157 V HN 0.250 nan 8.190 nan 0.000 0.493 158 K N 1.373 121.865 120.400 0.154 0.000 2.435 158 K HA 0.129 4.445 4.320 -0.008 0.000 0.199 158 K C 0.468 177.092 176.600 0.041 0.000 1.153 158 K CA -0.260 56.068 56.287 0.069 0.000 0.974 158 K CB 0.601 33.118 32.500 0.029 0.000 0.997 158 K HN 0.622 nan 8.250 nan 0.000 0.547 159 D N 3.336 123.776 120.400 0.068 0.000 2.451 159 D HA -0.023 4.612 4.640 -0.008 0.000 0.254 159 D C -1.696 174.627 176.300 0.039 0.000 1.204 159 D CA -1.274 52.757 54.000 0.051 0.000 0.896 159 D CB 1.197 42.036 40.800 0.066 0.000 1.136 159 D HN -0.125 nan 8.370 nan 0.000 0.499 160 P HA -0.205 nan 4.420 nan 0.000 0.216 160 P C 0.963 178.282 177.300 0.032 0.000 1.150 160 P CA 1.647 64.756 63.100 0.014 0.000 0.843 160 P CB 0.027 31.734 31.700 0.011 0.000 0.787 161 A N -0.651 122.190 122.820 0.036 0.000 1.902 161 A HA -0.148 4.167 4.320 -0.008 0.000 0.217 161 A C 2.378 179.993 177.584 0.052 0.000 1.181 161 A CA 1.867 53.928 52.037 0.040 0.000 0.623 161 A CB -1.641 17.379 19.000 0.035 0.000 0.818 161 A HN 0.058 nan 8.150 nan 0.000 0.443 162 V N 0.530 120.483 119.914 0.065 0.000 2.358 162 V HA -0.221 3.894 4.120 -0.008 0.000 0.246 162 V C 2.435 178.590 176.094 0.102 0.000 1.047 162 V CA 1.588 63.939 62.300 0.085 0.000 1.035 162 V CB -0.632 31.259 31.823 0.113 0.000 0.658 162 V HN 0.504 nan 8.190 nan 0.000 0.452 163 I N 0.162 120.796 120.570 0.106 0.000 2.208 163 I HA -0.279 3.886 4.170 -0.008 0.000 0.245 163 I C 2.572 178.790 176.117 0.169 0.000 1.097 163 I CA 1.911 63.299 61.300 0.148 0.000 1.363 163 I CB -1.036 36.979 38.000 0.025 0.000 1.051 163 I HN 0.412 nan 8.210 nan 0.000 0.413 164 Q N 1.099 120.962 119.800 0.105 0.000 2.119 164 Q HA -0.200 4.136 4.340 -0.008 0.000 0.201 164 Q C 2.179 178.222 176.000 0.071 0.000 0.972 164 Q CA 1.576 57.436 55.803 0.095 0.000 0.847 164 Q CB -0.147 28.628 28.738 0.062 0.000 0.903 164 Q HN 0.531 nan 8.270 nan 0.000 0.433 165 Q N -0.516 119.314 119.800 0.050 0.000 2.124 165 Q HA -0.125 4.210 4.340 -0.008 0.000 0.202 165 Q C 2.037 178.029 176.000 -0.013 0.000 0.977 165 Q CA 1.423 57.240 55.803 0.023 0.000 0.850 165 Q CB -0.077 28.675 28.738 0.023 0.000 0.901 165 Q HN 0.405 nan 8.270 nan 0.000 0.429 166 L N -1.277 119.916 121.223 -0.050 0.000 2.162 166 L HA -0.033 4.302 4.340 -0.008 0.000 0.205 166 L C 0.372 177.029 176.870 -0.354 0.000 1.086 166 L CA 0.660 55.349 54.840 -0.252 0.000 0.778 166 L CB 0.180 41.995 42.059 -0.406 0.000 0.928 166 L HN 0.171 nan 8.230 nan 0.000 0.446 167 Y N -0.355 120.000 120.300 0.092 0.000 2.748 167 Y HA 0.258 4.802 4.550 -0.009 0.000 0.359 167 Y C -1.632 174.296 175.900 0.046 0.000 1.030 167 Y CA -1.871 56.272 58.100 0.072 0.000 1.169 167 Y CB 0.374 38.896 38.460 0.104 0.000 1.127 167 Y HN -0.070 nan 8.280 nan 0.000 0.644 168 P HA -0.160 nan 4.420 nan 0.000 0.220 168 P C 0.194 177.541 177.300 0.077 0.000 1.148 168 P CA 1.445 64.596 63.100 0.086 0.000 0.803 168 P CB 0.443 32.173 31.700 0.049 0.000 0.782 169 E N -0.456 119.794 120.200 0.083 0.000 2.465 169 E HA 0.390 4.735 4.350 -0.008 0.000 0.191 169 E C 0.687 177.311 176.600 0.040 0.000 1.053 169 E CA 0.023 56.452 56.400 0.047 0.000 0.869 169 E CB -0.039 29.678 29.700 0.028 0.000 0.977 169 E HN 0.204 nan 8.360 nan 0.000 0.483 170 G N 1.398 110.244 108.800 0.077 0.000 2.592 170 G HA2 -0.149 3.806 3.960 -0.008 0.000 0.685 170 G HA3 -0.149 3.806 3.960 -0.008 0.000 0.685 170 G C -1.219 173.675 174.900 -0.010 0.000 1.278 170 G CA -1.138 43.989 45.100 0.044 0.000 0.822 170 G HN 0.106 nan 8.290 nan 0.000 0.652 171 F N 3.584 123.392 119.950 -0.235 0.000 2.467 171 F HA 0.566 5.088 4.527 -0.008 0.000 0.362 171 F C 1.678 177.193 175.800 -0.475 0.000 1.090 171 F CA -1.036 56.639 58.000 -0.540 0.000 1.202 171 F CB 0.778 39.504 39.000 -0.458 0.000 1.113 171 F HN 0.506 nan 8.300 nan 0.000 0.541 172 L N 3.910 124.423 121.223 -1.182 0.000 2.769 172 L HA 0.530 4.865 4.340 -0.008 0.000 0.240 172 L C 0.420 176.650 176.870 -1.067 0.000 1.163 172 L CA 0.407 54.730 54.840 -0.862 0.000 0.962 172 L CB -1.050 40.692 42.059 -0.527 0.000 1.258 172 L HN 0.835 nan 8.230 nan 0.000 0.513 173 G N -0.207 107.375 108.800 -2.029 0.000 2.697 173 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.686 173 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.686 173 G C -0.413 173.896 174.900 -0.984 0.000 1.179 173 G CA -0.270 44.026 45.100 -1.340 0.000 0.765 173 G HN 0.304 nan 8.290 nan 0.000 0.649 174 W N 0.274 121.402 121.300 -0.286 0.000 2.595 174 W HA 0.031 4.685 4.660 -0.010 0.000 0.257 174 W C 2.346 178.576 176.519 -0.482 0.000 1.267 174 W CA 0.876 58.027 57.345 -0.323 0.000 1.300 174 W CB 0.156 29.479 29.460 -0.228 0.000 1.120 174 W HN 0.813 nan 8.180 nan 0.000 0.618 175 D N 0.199 120.392 120.400 -0.345 0.000 2.103 175 D HA -0.170 4.465 4.640 -0.008 0.000 0.199 175 D C 1.775 177.845 176.300 -0.384 0.000 0.978 175 D CA 1.225 54.794 54.000 -0.718 0.000 0.829 175 D CB -0.967 39.370 40.800 -0.771 0.000 0.981 175 D HN 0.052 nan 8.370 nan 0.000 0.464 176 I N 0.781 121.180 120.570 -0.286 0.000 2.830 176 I HA -0.076 4.089 4.170 -0.008 0.000 0.263 176 I C 0.829 176.889 176.117 -0.095 0.000 1.230 176 I CA 0.444 61.649 61.300 -0.157 0.000 1.480 176 I CB -1.264 36.625 38.000 -0.185 0.000 1.095 176 I HN 0.054 nan 8.210 nan 0.000 0.455 177 E N 1.834 121.958 120.200 -0.127 0.000 1.775 177 E HA -0.063 4.282 4.350 -0.008 0.000 0.266 177 E C -0.488 176.166 176.600 0.090 0.000 1.191 177 E CA 0.176 56.599 56.400 0.038 0.000 1.048 177 E CB -0.683 29.098 29.700 0.135 0.000 1.081 177 E HN 0.258 nan 8.360 nan 0.000 0.434 178 H N 2.486 121.567 119.070 0.018 0.000 2.800 178 H HA 0.458 5.008 4.556 -0.010 0.000 0.322 178 H C 0.712 176.100 175.328 0.101 0.000 0.979 178 H CA 0.196 56.258 56.048 0.023 0.000 1.277 178 H CB 0.851 30.566 29.762 -0.078 0.000 1.484 178 H HN 0.478 nan 8.280 nan 0.000 0.512 179 G N 3.141 111.821 108.800 -0.200 0.000 2.153 179 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.252 179 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.252 179 G C 0.623 175.627 174.900 0.174 0.000 0.994 179 G CA 0.559 45.644 45.100 -0.024 0.000 0.698 179 G HN 1.042 nan 8.290 nan 0.000 0.521 180 G N -1.310 107.595 108.800 0.175 0.000 2.773 180 G HA2 0.540 4.496 3.960 -0.008 0.000 0.186 180 G HA3 0.540 4.496 3.960 -0.008 0.000 0.186 180 G C 1.278 176.300 174.900 0.203 0.000 1.411 180 G CA 0.531 45.730 45.100 0.165 0.000 1.054 180 G HN 0.639 nan 8.290 nan 0.000 0.579 181 V N -0.255 119.780 119.914 0.202 0.000 2.343 181 V HA -0.101 4.014 4.120 -0.008 0.000 0.247 181 V C 2.281 178.489 176.094 0.191 0.000 1.051 181 V CA 2.071 64.451 62.300 0.133 0.000 1.036 181 V CB -0.782 31.057 31.823 0.027 0.000 0.654 181 V HN 0.503 nan 8.190 nan 0.000 0.451 182 F N 1.186 121.246 119.950 0.182 0.000 2.051 182 F HA -0.166 4.356 4.527 -0.009 0.000 0.296 182 F C 2.517 178.465 175.800 0.248 0.000 1.122 182 F CA 2.202 60.355 58.000 0.254 0.000 1.201 182 F CB -0.230 39.067 39.000 0.495 0.000 0.978 182 F HN 0.140 nan 8.300 nan 0.000 0.472 183 E N -0.609 119.864 120.200 0.456 0.000 2.110 183 E HA -0.175 4.170 4.350 -0.008 0.000 0.193 183 E C 2.077 178.766 176.600 0.149 0.000 0.988 183 E CA 1.789 58.372 56.400 0.305 0.000 0.804 183 E CB -0.324 29.602 29.700 0.376 0.000 0.745 183 E HN 0.427 nan 8.360 nan 0.000 0.458 184 T N 0.476 115.133 114.554 0.173 0.000 2.777 184 T HA -0.091 4.254 4.350 -0.008 0.000 0.266 184 T C 2.144 176.886 174.700 0.070 0.000 1.040 184 T CA 1.117 63.306 62.100 0.148 0.000 1.141 184 T CB -0.120 68.886 68.868 0.230 0.000 0.868 184 T HN 0.027 nan 8.240 nan 0.000 0.444 185 S N 1.410 117.128 115.700 0.031 0.000 2.368 185 S HA 0.029 4.494 4.470 -0.008 0.000 0.225 185 S C 2.022 176.588 174.600 -0.056 0.000 1.030 185 S CA 0.838 59.025 58.200 -0.022 0.000 0.999 185 S CB -0.491 62.681 63.200 -0.047 0.000 0.844 185 S HN 0.333 nan 8.310 nan 0.000 0.459 186 L N 0.787 121.951 121.223 -0.098 0.000 2.046 186 L HA -0.117 4.218 4.340 -0.008 0.000 0.208 186 L C 2.544 179.388 176.870 -0.043 0.000 1.077 186 L CA 0.951 55.730 54.840 -0.102 0.000 0.747 186 L CB -0.382 41.598 42.059 -0.132 0.000 0.896 186 L HN 0.339 nan 8.230 nan 0.000 0.432 187 M N -0.842 118.767 119.600 0.014 0.000 2.175 187 M HA -0.175 4.300 4.480 -0.008 0.000 0.264 187 M C 2.324 178.640 176.300 0.027 0.000 1.063 187 M CA 1.625 56.963 55.300 0.063 0.000 1.119 187 M CB -0.835 31.808 32.600 0.071 0.000 1.377 187 M HN 0.262 nan 8.290 nan 0.000 0.415 188 L N -0.378 120.851 121.223 0.011 0.000 2.083 188 L HA -0.162 4.173 4.340 -0.008 0.000 0.209 188 L C 2.616 179.462 176.870 -0.040 0.000 1.083 188 L CA 1.110 55.950 54.840 0.000 0.000 0.752 188 L CB -0.694 41.369 42.059 0.006 0.000 0.899 188 L HN 0.256 nan 8.230 nan 0.000 0.433 189 A N -0.583 122.196 122.820 -0.069 0.000 1.970 189 A HA -0.023 4.292 4.320 -0.008 0.000 0.216 189 A C 2.123 179.602 177.584 -0.176 0.000 1.170 189 A CA 1.077 53.053 52.037 -0.101 0.000 0.645 189 A CB -0.215 18.727 19.000 -0.096 0.000 0.816 189 A HN 0.360 nan 8.150 nan 0.000 0.447 190 L N -3.193 117.873 121.223 -0.261 0.000 2.362 190 L HA 0.150 4.485 4.340 -0.008 0.000 0.204 190 L C 0.079 176.450 176.870 -0.831 0.000 1.060 190 L CA 0.509 54.984 54.840 -0.607 0.000 0.827 190 L CB 0.270 41.864 42.059 -0.774 0.000 1.027 190 L HN 0.414 nan 8.230 nan 0.000 0.474 191 Y N -0.988 119.295 120.300 -0.028 0.000 2.477 191 Y HA 0.269 4.815 4.550 -0.007 0.000 0.340 191 Y C -1.820 174.068 175.900 -0.021 0.000 0.987 191 Y CA -2.337 55.746 58.100 -0.027 0.000 1.127 191 Y CB -0.237 38.201 38.460 -0.037 0.000 1.139 191 Y HN -0.079 nan 8.280 nan 0.000 0.637 192 P HA -0.187 nan 4.420 nan 0.000 0.217 192 P C 0.682 178.014 177.300 0.053 0.000 1.148 192 P CA 1.630 64.755 63.100 0.043 0.000 0.828 192 P CB 0.570 32.278 31.700 0.014 0.000 0.783 193 D N -0.504 119.932 120.400 0.060 0.000 2.310 193 D HA -0.033 4.602 4.640 -0.008 0.000 0.212 193 D C 1.730 178.053 176.300 0.038 0.000 0.965 193 D CA 0.718 54.745 54.000 0.044 0.000 0.879 193 D CB -0.267 40.557 40.800 0.041 0.000 0.921 193 D HN 0.294 nan 8.370 nan 0.000 0.510 194 L N 0.130 121.382 121.223 0.048 0.000 2.607 194 L HA 0.136 4.472 4.340 -0.008 0.000 0.228 194 L C -0.054 176.823 176.870 0.011 0.000 1.123 194 L CA -0.037 54.813 54.840 0.016 0.000 0.890 194 L CB 0.682 42.740 42.059 -0.003 0.000 1.103 194 L HN -0.253 nan 8.230 nan 0.000 0.468 195 V N -1.066 118.869 119.914 0.036 0.000 2.656 195 V HA 0.343 4.458 4.120 -0.008 0.000 0.307 195 V C -1.011 175.127 176.094 0.073 0.000 1.051 195 V CA -0.682 61.649 62.300 0.052 0.000 0.893 195 V CB 2.540 34.408 31.823 0.076 0.000 0.999 195 V HN -0.092 nan 8.190 nan 0.000 0.426 196 D N 3.228 123.691 120.400 0.105 0.000 2.432 196 D HA 0.285 4.920 4.640 -0.008 0.000 0.265 196 D C 0.606 176.984 176.300 0.129 0.000 1.160 196 D CA -0.486 53.574 54.000 0.099 0.000 0.911 196 D CB 1.584 42.434 40.800 0.084 0.000 1.052 196 D HN 0.315 nan 8.370 nan 0.000 0.508 197 L N 2.749 124.029 121.223 0.096 0.000 2.189 197 L HA -0.124 4.211 4.340 -0.008 0.000 0.214 197 L C 1.311 178.196 176.870 0.025 0.000 1.097 197 L CA 1.668 56.541 54.840 0.056 0.000 0.764 197 L CB -0.179 41.897 42.059 0.029 0.000 0.900 197 L HN 0.334 nan 8.230 nan 0.000 0.436 198 D N -0.837 119.587 120.400 0.039 0.000 2.309 198 D HA -0.125 4.510 4.640 -0.008 0.000 0.212 198 D C 2.001 178.328 176.300 0.045 0.000 0.968 198 D CA 0.780 54.799 54.000 0.031 0.000 0.882 198 D CB -0.010 40.811 40.800 0.034 0.000 0.918 198 D HN 0.405 nan 8.370 nan 0.000 0.503 199 R N 0.028 120.577 120.500 0.082 0.000 2.317 199 R HA 0.125 4.461 4.340 -0.008 0.000 0.208 199 R C 0.332 176.691 176.300 0.099 0.000 0.914 199 R CA -0.125 56.049 56.100 0.123 0.000 1.060 199 R CB 0.612 31.020 30.300 0.180 0.000 1.015 199 R HN -0.006 nan 8.270 nan 0.000 0.498 200 V N 2.224 122.130 119.914 -0.014 0.000 2.617 200 V HA -0.046 4.069 4.120 -0.008 0.000 0.304 200 V C 0.442 176.466 176.094 -0.116 0.000 1.040 200 V CA 0.420 62.609 62.300 -0.185 0.000 1.149 200 V CB 1.334 32.963 31.823 -0.323 0.000 0.914 200 V HN -0.078 nan 8.190 nan 0.000 0.487 201 V N 4.437 124.270 119.914 -0.134 0.000 2.350 201 V HA 0.195 4.310 4.120 -0.008 0.000 0.276 201 V C 0.288 176.302 176.094 -0.133 0.000 1.028 201 V CA -0.417 61.828 62.300 -0.091 0.000 0.860 201 V CB 1.494 33.263 31.823 -0.090 0.000 0.990 201 V HN 0.929 nan 8.190 nan 0.000 0.453 202 D N 4.022 124.351 120.400 -0.119 0.000 2.713 202 D HA 0.160 4.795 4.640 -0.008 0.000 0.229 202 D C 0.350 176.568 176.300 -0.136 0.000 1.136 202 D CA -0.259 53.638 54.000 -0.172 0.000 1.010 202 D CB -0.281 40.454 40.800 -0.108 0.000 1.084 202 D HN 0.797 nan 8.370 nan 0.000 0.495 203 H N -0.389 118.644 119.070 -0.061 0.000 2.488 203 H HA 0.617 5.167 4.556 -0.010 0.000 0.347 203 H C -2.306 172.989 175.328 -0.055 0.000 1.174 203 H CA -2.099 53.916 56.048 -0.055 0.000 1.307 203 H CB -0.308 29.420 29.762 -0.057 0.000 1.517 203 H HN -0.005 nan 8.280 nan 0.000 0.554 204 P HA 0.150 nan 4.420 nan 0.000 0.272 204 P C -2.594 174.788 177.300 0.137 0.000 1.230 204 P CA -1.380 61.752 63.100 0.052 0.000 0.788 204 P CB -0.099 31.608 31.700 0.011 0.000 0.949 205 P HA 0.054 nan 4.420 nan 0.000 0.265 205 P C -0.174 177.094 177.300 -0.054 0.000 1.193 205 P CA 0.314 63.420 63.100 0.010 0.000 0.765 205 P CB 0.053 31.715 31.700 -0.063 0.000 0.823 206 A N 3.275 126.049 122.820 -0.078 0.000 2.498 206 A HA 0.450 4.765 4.320 -0.008 0.000 0.239 206 A C 0.631 177.942 177.584 -0.455 0.000 1.068 206 A CA 0.447 52.297 52.037 -0.312 0.000 0.766 206 A CB -0.509 18.318 19.000 -0.288 0.000 1.003 206 A HN 0.615 nan 8.150 nan 0.000 0.497 207 T N -0.663 113.490 114.554 -0.668 0.000 2.907 207 T HA 0.802 5.147 4.350 -0.008 0.000 0.292 207 T C -0.675 173.498 174.700 -0.878 0.000 1.043 207 T CA -0.543 61.227 62.100 -0.550 0.000 1.003 207 T CB 1.042 69.739 68.868 -0.286 0.000 1.084 207 T HN 0.413 nan 8.240 nan 0.000 0.483 208 F N 0.538 120.404 119.950 -0.140 0.000 2.613 208 F HA 0.645 5.165 4.527 -0.010 0.000 0.310 208 F C -2.159 173.511 175.800 -0.215 0.000 1.085 208 F CA -2.029 55.859 58.000 -0.186 0.000 0.945 208 F CB 1.202 40.085 39.000 -0.195 0.000 1.298 208 F HN 0.494 nan 8.300 nan 0.000 0.455 209 P HA 0.234 nan 4.420 nan 0.000 0.273 209 P C -2.501 174.649 177.300 -0.248 0.000 1.250 209 P CA -1.447 61.494 63.100 -0.265 0.000 0.793 209 P CB -0.127 31.185 31.700 -0.646 0.000 1.011 210 P HA 0.145 nan 4.420 nan 0.000 0.235 210 P C -1.019 176.348 177.300 0.112 0.000 1.725 210 P CA 0.116 63.222 63.100 0.010 0.000 0.894 210 P CB -0.909 30.835 31.700 0.073 0.000 1.704 211 Y N -3.366 116.939 120.300 0.008 0.000 2.689 211 Y HA 0.672 5.218 4.550 -0.008 0.000 0.333 211 Y C -1.240 174.636 175.900 -0.040 0.000 1.208 211 Y CA -1.497 56.601 58.100 -0.003 0.000 1.055 211 Y CB 0.626 39.090 38.460 0.006 0.000 1.304 211 Y HN -0.297 nan 8.280 nan 0.000 0.455 212 D N 0.831 121.330 120.400 0.166 0.000 2.457 212 D HA 0.615 5.250 4.640 -0.008 0.000 0.240 212 D C -1.299 174.993 176.300 -0.013 0.000 1.041 212 D CA -0.466 53.505 54.000 -0.049 0.000 0.861 212 D CB 3.135 43.870 40.800 -0.109 0.000 1.394 212 D HN 0.440 nan 8.370 nan 0.000 0.473 213 V N 2.130 121.888 119.914 -0.260 0.000 2.540 213 V HA 0.497 4.612 4.120 -0.008 0.000 0.302 213 V C -0.868 174.933 176.094 -0.489 0.000 1.035 213 V CA -0.659 61.536 62.300 -0.176 0.000 0.873 213 V CB 1.357 33.166 31.823 -0.023 0.000 0.992 213 V HN 0.377 nan 8.190 nan 0.000 0.428 214 F N 3.264 123.240 119.950 0.044 0.000 2.551 214 F HA 0.710 5.232 4.527 -0.009 0.000 0.316 214 F C -1.791 174.020 175.800 0.019 0.000 1.089 214 F CA -2.120 55.897 58.000 0.028 0.000 0.915 214 F CB 1.116 40.138 39.000 0.036 0.000 1.186 214 F HN 0.351 nan 8.300 nan 0.000 0.456 215 P HA 0.110 nan 4.420 nan 0.000 0.269 215 P C -0.557 176.765 177.300 0.037 0.000 1.209 215 P CA -0.380 62.818 63.100 0.163 0.000 0.776 215 P CB 0.728 32.475 31.700 0.078 0.000 0.876 216 V N 2.034 121.958 119.914 0.016 0.000 2.617 216 V HA -0.048 4.067 4.120 -0.008 0.000 0.304 216 V C 0.061 176.026 176.094 -0.215 0.000 1.040 216 V CA 0.179 62.390 62.300 -0.148 0.000 1.149 216 V CB 0.081 31.856 31.823 -0.080 0.000 0.914 216 V HN 0.585 nan 8.190 nan 0.000 0.487 217 D N 8.097 128.374 120.400 -0.205 0.000 2.396 217 D HA 0.412 5.047 4.640 -0.008 0.000 0.225 217 D C -1.651 174.512 176.300 -0.229 0.000 1.121 217 D CA -2.287 51.605 54.000 -0.181 0.000 0.853 217 D CB 1.894 42.637 40.800 -0.095 0.000 1.043 217 D HN 0.353 nan 8.370 nan 0.000 0.500 218 P HA -0.098 nan 4.420 nan 0.000 0.219 218 P C 0.982 178.251 177.300 -0.053 0.000 1.146 218 P CA 0.979 63.906 63.100 -0.289 0.000 0.808 218 P CB 0.189 31.742 31.700 -0.245 0.000 0.779 219 A N 0.105 122.891 122.820 -0.057 0.000 2.070 219 A HA -0.175 4.140 4.320 -0.008 0.000 0.220 219 A C 2.036 179.616 177.584 -0.008 0.000 1.159 219 A CA 1.170 53.194 52.037 -0.023 0.000 0.656 219 A CB -0.882 18.099 19.000 -0.030 0.000 0.800 219 A HN 0.176 nan 8.150 nan 0.000 0.453 220 R N -0.663 119.843 120.500 0.010 0.000 2.310 220 R HA 0.073 4.408 4.340 -0.008 0.000 0.202 220 R C -0.305 176.065 176.300 0.117 0.000 0.933 220 R CA 0.434 56.561 56.100 0.046 0.000 1.054 220 R CB -0.067 30.286 30.300 0.089 0.000 0.985 220 R HN 0.287 nan 8.270 nan 0.000 0.489 221 T N 2.467 117.109 114.554 0.145 0.000 2.824 221 T HA 0.299 4.644 4.350 -0.008 0.000 0.280 221 T C -2.498 172.249 174.700 0.078 0.000 0.995 221 T CA -1.711 60.507 62.100 0.197 0.000 1.009 221 T CB 2.023 71.122 68.868 0.385 0.000 0.955 221 T HN -0.158 nan 8.240 nan 0.000 0.452 222 P HA 0.135 nan 4.420 nan 0.000 0.264 222 P C 0.547 177.838 177.300 -0.016 0.000 1.183 222 P CA -0.074 62.901 63.100 -0.208 0.000 0.763 222 P CB 0.366 31.654 31.700 -0.686 0.000 0.807 223 A N 6.988 129.814 122.820 0.011 0.000 1.903 223 A HA -0.178 4.137 4.320 -0.008 0.000 0.219 223 A C -0.309 177.413 177.584 0.229 0.000 1.191 223 A CA 1.845 53.960 52.037 0.129 0.000 0.638 223 A CB -2.469 16.584 19.000 0.087 0.000 0.823 223 A HN 0.521 nan 8.150 nan 0.000 0.451 224 P HA 0.056 nan 4.420 nan 0.000 0.228 224 P C 1.126 178.517 177.300 0.151 0.000 1.151 224 P CA 1.582 64.704 63.100 0.036 0.000 0.770 224 P CB -0.225 31.312 31.700 -0.270 0.000 0.786 225 G N -1.061 107.798 108.800 0.098 0.000 2.234 225 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.235 225 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.235 225 G C 0.417 175.275 174.900 -0.070 0.000 0.997 225 G CA 0.331 45.298 45.100 -0.222 0.000 0.623 225 G HN 0.585 nan 8.290 nan 0.000 0.514 226 T N -0.311 114.281 114.554 0.063 0.000 2.899 226 T HA 0.669 5.015 4.350 -0.008 0.000 0.295 226 T C 1.524 176.351 174.700 0.212 0.000 1.033 226 T CA -0.084 62.106 62.100 0.150 0.000 1.084 226 T CB 1.754 70.765 68.868 0.239 0.000 0.979 226 T HN 0.250 nan 8.240 nan 0.000 0.532 227 L N 0.911 122.265 121.223 0.217 0.000 2.513 227 L HA 0.222 4.557 4.340 -0.008 0.000 0.222 227 L C 0.965 177.978 176.870 0.237 0.000 1.096 227 L CA -0.068 54.891 54.840 0.198 0.000 0.857 227 L CB -0.091 42.064 42.059 0.161 0.000 1.026 227 L HN 0.926 nan 8.230 nan 0.000 0.469 228 S N -2.382 113.441 115.700 0.205 0.000 2.570 228 S HA 0.330 4.795 4.470 -0.008 0.000 0.270 228 S C -0.605 173.922 174.600 -0.123 0.000 1.149 228 S CA -0.711 57.521 58.200 0.053 0.000 0.837 228 S CB 1.974 65.190 63.200 0.026 0.000 1.124 228 S HN -0.053 nan 8.310 nan 0.000 0.465 229 S N 0.390 115.913 115.700 -0.295 0.000 2.528 229 S HA 0.530 4.995 4.470 -0.008 0.000 0.277 229 S C 0.870 175.377 174.600 -0.154 0.000 1.297 229 S CA -0.110 57.895 58.200 -0.326 0.000 1.052 229 S CB 0.435 63.429 63.200 -0.343 0.000 0.917 229 S HN 1.390 nan 8.310 nan 0.000 0.492 230 A N 4.667 127.373 122.820 -0.190 0.000 2.415 230 A HA 0.242 4.557 4.320 -0.008 0.000 0.248 230 A C 1.760 179.264 177.584 -0.133 0.000 1.299 230 A CA -0.040 51.925 52.037 -0.120 0.000 0.899 230 A CB -0.342 18.586 19.000 -0.120 0.000 0.997 230 A HN 0.969 nan 8.150 nan 0.000 0.506 231 K N 0.557 120.870 120.400 -0.145 0.000 2.089 231 K HA -0.204 4.111 4.320 -0.008 0.000 0.210 231 K C 1.587 178.148 176.600 -0.066 0.000 1.048 231 K CA 2.106 58.327 56.287 -0.109 0.000 0.926 231 K CB -0.195 32.246 32.500 -0.100 0.000 0.714 231 K HN 0.545 nan 8.250 nan 0.000 0.448 232 T N -1.967 112.557 114.554 -0.050 0.000 3.235 232 T HA 0.408 4.753 4.350 -0.008 0.000 0.251 232 T C 0.273 174.956 174.700 -0.029 0.000 1.060 232 T CA -0.160 61.920 62.100 -0.034 0.000 0.949 232 T CB 0.265 69.117 68.868 -0.026 0.000 1.020 232 T HN 0.260 nan 8.240 nan 0.000 0.564 233 A N 1.733 124.538 122.820 -0.025 0.000 2.445 233 A HA 0.617 4.932 4.320 -0.008 0.000 0.242 233 A C 0.625 178.203 177.584 -0.010 0.000 1.075 233 A CA -0.224 51.807 52.037 -0.010 0.000 0.777 233 A CB 0.125 19.135 19.000 0.017 0.000 1.013 233 A HN 1.026 nan 8.150 nan 0.000 0.493 234 S N 0.813 116.505 115.700 -0.013 0.000 2.550 234 S HA 0.452 4.917 4.470 -0.008 0.000 0.270 234 S C 0.602 175.190 174.600 -0.019 0.000 1.145 234 S CA -0.256 57.936 58.200 -0.014 0.000 0.852 234 S CB 1.305 64.495 63.200 -0.016 0.000 1.119 234 S HN 0.945 nan 8.310 nan 0.000 0.465 235 R N 0.823 121.312 120.500 -0.019 0.000 2.105 235 R HA -0.150 4.185 4.340 -0.008 0.000 0.239 235 R C 1.111 177.392 176.300 -0.031 0.000 1.135 235 R CA 2.345 58.428 56.100 -0.028 0.000 0.967 235 R CB -0.520 29.765 30.300 -0.025 0.000 0.861 235 R HN 0.781 nan 8.270 nan 0.000 0.442 236 E N 0.692 120.878 120.200 -0.023 0.000 2.077 236 E HA -0.136 4.209 4.350 -0.008 0.000 0.193 236 E C 1.926 178.514 176.600 -0.021 0.000 0.989 236 E CA 1.509 57.897 56.400 -0.020 0.000 0.800 236 E CB -0.029 29.662 29.700 -0.014 0.000 0.746 236 E HN 0.365 nan 8.360 nan 0.000 0.452 237 K N -0.202 120.183 120.400 -0.024 0.000 2.097 237 K HA -0.070 4.245 4.320 -0.008 0.000 0.206 237 K C 2.186 178.762 176.600 -0.040 0.000 1.049 237 K CA 1.173 57.443 56.287 -0.027 0.000 0.933 237 K CB -0.377 32.101 32.500 -0.037 0.000 0.717 237 K HN 0.247 nan 8.250 nan 0.000 0.442 238 G N 1.390 110.158 108.800 -0.054 0.000 2.418 238 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.217 238 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.217 238 G C 1.140 176.001 174.900 -0.064 0.000 1.158 238 G CA 0.740 45.793 45.100 -0.079 0.000 0.771 238 G HN 0.332 nan 8.290 nan 0.000 0.545 239 E N -0.287 119.885 120.200 -0.047 0.000 2.110 239 E HA -0.098 4.247 4.350 -0.008 0.000 0.193 239 E C 2.351 178.941 176.600 -0.017 0.000 0.988 239 E CA 0.744 57.121 56.400 -0.037 0.000 0.804 239 E CB -0.160 29.521 29.700 -0.032 0.000 0.745 239 E HN 0.358 nan 8.360 nan 0.000 0.458 240 L N 1.071 122.291 121.223 -0.005 0.000 2.027 240 L HA -0.127 4.208 4.340 -0.008 0.000 0.206 240 L C 2.025 178.921 176.870 0.043 0.000 1.074 240 L CA 1.490 56.342 54.840 0.020 0.000 0.745 240 L CB -0.241 41.834 42.059 0.026 0.000 0.898 240 L HN 0.095 nan 8.230 nan 0.000 0.433 241 I N -1.118 119.472 120.570 0.033 0.000 2.127 241 I HA -0.305 3.860 4.170 -0.008 0.000 0.241 241 I C 2.380 178.537 176.117 0.067 0.000 1.075 241 I CA 1.231 62.574 61.300 0.072 0.000 1.334 241 I CB -0.447 37.516 38.000 -0.060 0.000 1.040 241 I HN 0.315 nan 8.210 nan 0.000 0.405 242 L N 1.006 122.231 121.223 0.003 0.000 2.013 242 L HA -0.260 4.075 4.340 -0.008 0.000 0.212 242 L C 2.452 179.325 176.870 0.006 0.000 1.073 242 L CA 2.040 56.873 54.840 -0.010 0.000 0.753 242 L CB -0.740 41.289 42.059 -0.049 0.000 0.890 242 L HN 0.196 nan 8.230 nan 0.000 0.432 243 E N -0.946 119.260 120.200 0.011 0.000 2.077 243 E HA -0.149 4.196 4.350 -0.008 0.000 0.193 243 E C 2.115 178.738 176.600 0.037 0.000 0.989 243 E CA 1.604 58.012 56.400 0.014 0.000 0.800 243 E CB -0.373 29.335 29.700 0.013 0.000 0.746 243 E HN 0.332 nan 8.360 nan 0.000 0.452 244 V N -0.225 119.732 119.914 0.071 0.000 2.295 244 V HA -0.333 3.782 4.120 -0.008 0.000 0.246 244 V C 2.556 178.721 176.094 0.118 0.000 1.049 244 V CA 1.823 64.188 62.300 0.107 0.000 1.024 244 V CB -0.559 31.354 31.823 0.151 0.000 0.648 244 V HN 0.445 nan 8.190 nan 0.000 0.447 245 C N -0.739 118.634 119.300 0.123 0.000 2.453 245 C HA -0.089 4.366 4.460 -0.008 0.000 0.277 245 C C 2.758 177.712 174.990 -0.060 0.000 1.262 245 C CA 0.815 59.885 59.018 0.086 0.000 1.718 245 C CB -0.771 27.067 27.740 0.164 0.000 2.031 245 C HN 0.435 nan 8.230 nan 0.000 0.480 246 V N 0.665 120.555 119.914 -0.041 0.000 2.295 246 V HA -0.255 3.860 4.120 -0.008 0.000 0.246 246 V C 2.518 178.569 176.094 -0.073 0.000 1.049 246 V CA 2.345 64.598 62.300 -0.077 0.000 1.024 246 V CB -0.861 30.929 31.823 -0.056 0.000 0.648 246 V HN 0.529 nan 8.190 nan 0.000 0.447 247 Q N 0.792 120.576 119.800 -0.026 0.000 2.050 247 Q HA -0.097 4.238 4.340 -0.008 0.000 0.202 247 Q C 2.184 178.183 176.000 -0.001 0.000 0.980 247 Q CA 2.277 58.075 55.803 -0.007 0.000 0.840 247 Q CB -0.966 27.784 28.738 0.021 0.000 0.898 247 Q HN 0.551 nan 8.270 nan 0.000 0.424 248 G N 0.265 109.083 108.800 0.030 0.000 2.418 248 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.217 248 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.217 248 G C 1.433 176.301 174.900 -0.054 0.000 1.158 248 G CA 0.989 46.170 45.100 0.134 0.000 0.771 248 G HN 0.415 nan 8.290 nan 0.000 0.545 249 I N 1.265 121.564 120.570 -0.452 0.000 2.286 249 I HA -0.073 4.092 4.170 -0.008 0.000 0.245 249 I C 3.268 179.251 176.117 -0.223 0.000 1.104 249 I CA 0.788 61.709 61.300 -0.632 0.000 1.397 249 I CB -0.175 37.408 38.000 -0.695 0.000 1.072 249 I HN 0.225 nan 8.210 nan 0.000 0.417 250 A N 0.734 123.470 122.820 -0.141 0.000 1.883 250 A HA -0.261 4.054 4.320 -0.008 0.000 0.217 250 A C 1.958 179.527 177.584 -0.026 0.000 1.186 250 A CA 2.232 54.229 52.037 -0.067 0.000 0.624 250 A CB -0.636 18.333 19.000 -0.052 0.000 0.822 250 A HN 0.341 nan 8.150 nan 0.000 0.444 251 D N -0.050 120.347 120.400 -0.006 0.000 2.117 251 D HA -0.039 4.596 4.640 -0.008 0.000 0.197 251 D C 2.252 178.572 176.300 0.035 0.000 0.987 251 D CA 1.532 55.546 54.000 0.023 0.000 0.829 251 D CB -0.488 40.340 40.800 0.047 0.000 0.961 251 D HN 0.429 nan 8.370 nan 0.000 0.460 252 A N 0.958 123.819 122.820 0.068 0.000 1.902 252 A HA -0.153 4.162 4.320 -0.008 0.000 0.217 252 A C 2.090 179.674 177.584 -0.000 0.000 1.181 252 A CA 0.950 53.038 52.037 0.086 0.000 0.623 252 A CB -0.457 18.695 19.000 0.253 0.000 0.818 252 A HN 0.099 nan 8.150 nan 0.000 0.443 253 I N -0.112 120.457 120.570 -0.001 0.000 2.252 253 I HA -0.163 4.002 4.170 -0.008 0.000 0.245 253 I C 2.471 178.608 176.117 0.033 0.000 1.102 253 I CA 1.253 62.566 61.300 0.023 0.000 1.385 253 I CB -1.412 36.639 38.000 0.084 0.000 1.064 253 I HN 0.306 nan 8.210 nan 0.000 0.414 254 R N 0.386 120.901 120.500 0.025 0.000 2.096 254 R HA -0.205 4.130 4.340 -0.008 0.000 0.235 254 R C 2.207 178.508 176.300 0.001 0.000 1.127 254 R CA 1.528 57.644 56.100 0.027 0.000 0.968 254 R CB -0.296 30.013 30.300 0.015 0.000 0.861 254 R HN 0.477 nan 8.270 nan 0.000 0.440 255 E N 0.580 120.765 120.200 -0.025 0.000 2.072 255 E HA -0.182 4.163 4.350 -0.008 0.000 0.191 255 E C 1.465 178.003 176.600 -0.104 0.000 0.985 255 E CA 1.029 57.402 56.400 -0.046 0.000 0.801 255 E CB 0.250 29.929 29.700 -0.036 0.000 0.750 255 E HN 0.219 nan 8.360 nan 0.000 0.452 256 E N -0.431 119.643 120.200 -0.210 0.000 2.158 256 E HA -0.059 4.286 4.350 -0.008 0.000 0.191 256 E C -0.005 176.290 176.600 -0.509 0.000 0.982 256 E CA 0.568 56.706 56.400 -0.436 0.000 0.823 256 E CB 0.197 29.484 29.700 -0.688 0.000 0.766 256 E HN 0.229 nan 8.360 nan 0.000 0.468 257 F N 1.713 121.649 119.950 -0.023 0.000 2.523 257 F HA 0.300 4.822 4.527 -0.009 0.000 0.322 257 F C -2.160 173.620 175.800 -0.034 0.000 1.361 257 F CA -3.395 54.583 58.000 -0.037 0.000 1.151 257 F CB 0.659 39.629 39.000 -0.049 0.000 1.391 257 F HN -0.213 nan 8.300 nan 0.000 0.566 258 P HA 0.174 nan 4.420 nan 0.000 0.269 258 P C -2.169 175.162 177.300 0.051 0.000 1.215 258 P CA -0.822 62.313 63.100 0.058 0.000 0.780 258 P CB 0.286 32.004 31.700 0.029 0.000 0.898 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.106 63.100 0.010 0.000 0.800 259 P CB 0.000 31.701 31.700 0.002 0.000 0.726