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 3a6k_1_D DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYQ 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 0.000 176.608 176.600 0.014 0.000 0.988 3 K CA 0.000 56.291 56.287 0.008 0.000 0.838 3 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 4 S N 0.354 116.079 115.700 0.041 0.000 2.576 4 S HA 0.142 4.612 4.470 -0.001 0.000 0.272 4 S C 1.237 175.842 174.600 0.009 0.000 1.352 4 S CA 0.072 58.312 58.200 0.067 0.000 1.021 4 S CB 0.973 64.269 63.200 0.160 0.000 0.887 4 S HN 0.649 nan 8.310 nan 0.000 0.542 5 V N 1.210 121.068 119.914 -0.094 0.000 3.647 5 V HA 0.460 4.579 4.120 -0.001 0.000 0.279 5 V C 0.041 175.984 176.094 -0.252 0.000 1.314 5 V CA -0.116 62.058 62.300 -0.210 0.000 1.125 5 V CB -1.128 30.494 31.823 -0.335 0.000 0.907 5 V HN 0.629 nan 8.190 nan 0.000 0.434 6 F N 0.256 120.226 119.950 0.033 0.000 2.421 6 F HA 0.459 4.985 4.527 -0.001 0.000 0.358 6 F C 1.535 177.369 175.800 0.056 0.000 1.115 6 F CA -0.169 57.856 58.000 0.041 0.000 1.160 6 F CB 1.678 40.697 39.000 0.031 0.000 1.123 6 F HN -0.196 nan 8.300 nan 0.000 0.508 7 V N 3.542 123.601 119.914 0.243 0.000 2.380 7 V HA -0.299 3.820 4.120 -0.001 0.000 0.251 7 V C 2.343 178.516 176.094 0.131 0.000 1.063 7 V CA 2.413 64.827 62.300 0.191 0.000 1.055 7 V CB -1.080 30.841 31.823 0.162 0.000 0.657 7 V HN 1.070 nan 8.190 nan 0.000 0.455 8 G N -0.867 108.014 108.800 0.136 0.000 2.448 8 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.219 8 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.219 8 G C 1.303 176.247 174.900 0.072 0.000 1.127 8 G CA 0.566 45.710 45.100 0.073 0.000 0.766 8 G HN 0.598 nan 8.290 nan 0.000 0.552 9 E N -0.459 119.811 120.200 0.117 0.000 2.437 9 E HA 0.272 4.621 4.350 -0.001 0.000 0.189 9 E C 0.238 176.892 176.600 0.090 0.000 1.054 9 E CA -0.339 56.119 56.400 0.096 0.000 0.874 9 E CB 0.200 29.978 29.700 0.129 0.000 1.011 9 E HN 0.338 nan 8.360 nan 0.000 0.474 10 L N -0.290 120.991 121.223 0.096 0.000 2.313 10 L HA 0.385 4.725 4.340 -0.001 0.000 0.268 10 L C 0.524 177.441 176.870 0.078 0.000 1.010 10 L CA -0.807 54.086 54.840 0.087 0.000 0.814 10 L CB 1.776 43.909 42.059 0.123 0.000 1.304 10 L HN -0.166 nan 8.230 nan 0.000 0.441 11 T N 0.101 114.686 114.554 0.052 0.000 2.913 11 T HA 0.060 4.409 4.350 -0.001 0.000 0.287 11 T C 1.019 175.765 174.700 0.077 0.000 1.008 11 T CA -0.311 61.807 62.100 0.031 0.000 1.067 11 T CB 0.843 69.670 68.868 -0.069 0.000 0.996 11 T HN 0.741 nan 8.240 nan 0.000 0.513 12 W N 3.138 124.453 121.300 0.024 0.000 2.392 12 W HA -0.043 4.617 4.660 -0.001 0.000 0.279 12 W C 0.984 177.549 176.519 0.077 0.000 1.225 12 W CA 0.516 57.882 57.345 0.035 0.000 1.233 12 W CB -0.471 28.982 29.460 -0.013 0.000 1.122 12 W HN 0.562 nan 8.180 nan 0.000 0.561 13 K N 1.154 121.101 120.400 -0.755 0.000 2.155 13 K HA -0.107 4.212 4.320 -0.001 0.000 0.203 13 K C 1.837 178.269 176.600 -0.279 0.000 1.052 13 K CA 1.611 57.445 56.287 -0.754 0.000 0.948 13 K CB -0.233 31.781 32.500 -0.811 0.000 0.728 13 K HN 0.345 nan 8.250 nan 0.000 0.448 14 E N 0.052 120.159 120.200 -0.155 0.000 2.072 14 E HA -0.193 4.157 4.350 -0.001 0.000 0.190 14 E C 1.961 178.562 176.600 0.001 0.000 0.982 14 E CA 0.957 57.318 56.400 -0.064 0.000 0.803 14 E CB -0.258 29.428 29.700 -0.025 0.000 0.755 14 E HN 0.282 nan 8.360 nan 0.000 0.453 15 Y N 2.307 122.583 120.300 -0.039 0.000 2.145 15 Y HA -0.237 4.312 4.550 -0.001 0.000 0.286 15 Y C 2.429 178.327 175.900 -0.004 0.000 1.145 15 Y CA 1.759 59.858 58.100 -0.002 0.000 1.148 15 Y CB 0.015 38.494 38.460 0.032 0.000 0.981 15 Y HN -0.073 nan 8.280 nan 0.000 0.507 16 E N 0.831 121.078 120.200 0.078 0.000 2.097 16 E HA -0.267 4.083 4.350 -0.001 0.000 0.196 16 E C 2.245 178.787 176.600 -0.097 0.000 1.000 16 E CA 1.464 57.874 56.400 0.017 0.000 0.804 16 E CB -0.429 29.356 29.700 0.143 0.000 0.740 16 E HN 0.586 nan 8.360 nan 0.000 0.454 17 A N 1.555 124.311 122.820 -0.105 0.000 1.902 17 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 17 A C 2.240 179.750 177.584 -0.125 0.000 1.181 17 A CA 1.281 53.256 52.037 -0.103 0.000 0.623 17 A CB -0.404 18.537 19.000 -0.099 0.000 0.818 17 A HN 0.101 nan 8.150 nan 0.000 0.443 18 R N -0.414 119.988 120.500 -0.164 0.000 2.083 18 R HA -0.098 4.242 4.340 -0.001 0.000 0.237 18 R C 2.128 178.296 176.300 -0.219 0.000 1.137 18 R CA 1.607 57.597 56.100 -0.184 0.000 0.951 18 R CB -1.096 29.081 30.300 -0.204 0.000 0.851 18 R HN 0.439 nan 8.270 nan 0.000 0.434 19 V N 0.744 120.469 119.914 -0.315 0.000 2.379 19 V HA -0.114 4.005 4.120 -0.001 0.000 0.245 19 V C 2.392 178.400 176.094 -0.143 0.000 1.044 19 V CA 1.617 63.757 62.300 -0.267 0.000 1.036 19 V CB -0.699 30.913 31.823 -0.352 0.000 0.664 19 V HN 0.304 nan 8.190 nan 0.000 0.453 20 A N -0.025 122.729 122.820 -0.111 0.000 2.119 20 A HA 0.077 4.397 4.320 -0.001 0.000 0.217 20 A C 2.291 179.839 177.584 -0.060 0.000 1.153 20 A CA 1.418 53.420 52.037 -0.059 0.000 0.692 20 A CB -0.482 18.498 19.000 -0.034 0.000 0.799 20 A HN 0.536 nan 8.150 nan 0.000 0.458 21 A N -0.959 121.813 122.820 -0.080 0.000 2.121 21 A HA 0.413 4.732 4.320 -0.001 0.000 0.218 21 A C 1.553 179.098 177.584 -0.065 0.000 1.154 21 A CA 1.353 53.349 52.037 -0.069 0.000 0.679 21 A CB -1.086 17.868 19.000 -0.078 0.000 0.795 21 A HN 2.109 nan 8.150 nan 0.000 0.458 22 G N -1.395 107.359 108.800 -0.077 0.000 2.758 22 G HA2 0.061 4.020 3.960 -0.001 0.000 0.686 22 G HA3 0.061 4.020 3.960 -0.001 0.000 0.686 22 G C -0.195 174.654 174.900 -0.085 0.000 1.389 22 G CA -0.160 44.897 45.100 -0.073 0.000 0.845 22 G HN 0.685 nan 8.290 nan 0.000 0.572 23 D N -2.508 117.840 120.400 -0.088 0.000 3.039 23 D HA -0.223 4.417 4.640 -0.001 0.000 0.222 23 D C 0.931 177.148 176.300 -0.138 0.000 1.179 23 D CA 1.634 55.579 54.000 -0.092 0.000 0.880 23 D CB -1.610 39.159 40.800 -0.052 0.000 1.115 23 D HN 1.213 nan 8.370 nan 0.000 0.416 24 C N 1.246 120.445 119.300 -0.168 0.000 2.576 24 C HA 0.345 4.804 4.460 -0.001 0.000 0.401 24 C C 0.652 175.484 174.990 -0.262 0.000 1.314 24 C CA -0.428 58.477 59.018 -0.190 0.000 1.855 24 C CB 0.046 27.669 27.740 -0.194 0.000 2.537 24 C HN 0.113 nan 8.230 nan 0.000 0.578 25 V N 8.702 128.465 119.914 -0.253 0.000 2.370 25 V HA 0.373 4.493 4.120 -0.001 0.000 0.279 25 V C 0.202 176.174 176.094 -0.203 0.000 1.029 25 V CA -0.177 61.919 62.300 -0.340 0.000 0.870 25 V CB 1.162 32.797 31.823 -0.313 0.000 0.984 25 V HN 0.737 nan 8.190 nan 0.000 0.451 26 L N 5.893 127.008 121.223 -0.180 0.000 2.322 26 L HA 0.658 4.998 4.340 -0.001 0.000 0.279 26 L C -0.263 176.592 176.870 -0.025 0.000 1.036 26 L CA -0.406 54.407 54.840 -0.046 0.000 0.807 26 L CB 1.716 43.800 42.059 0.041 0.000 1.226 26 L HN 0.496 nan 8.230 nan 0.000 0.433 27 M N 4.365 123.973 119.600 0.013 0.000 2.259 27 M HA 0.397 4.877 4.480 -0.001 0.000 0.304 27 M C -1.354 174.986 176.300 0.065 0.000 1.019 27 M CA -0.584 54.734 55.300 0.030 0.000 0.922 27 M CB 2.598 35.199 32.600 0.001 0.000 1.600 27 M HN 0.285 nan 8.290 nan 0.000 0.433 28 L N 6.381 127.651 121.223 0.078 0.000 2.318 28 L HA 0.650 4.990 4.340 -0.001 0.000 0.277 28 L C -2.681 174.245 176.870 0.093 0.000 1.008 28 L CA -1.557 53.338 54.840 0.092 0.000 0.846 28 L CB 1.307 43.421 42.059 0.092 0.000 1.220 28 L HN 0.302 nan 8.230 nan 0.000 0.423 29 P HA 0.255 nan 4.420 nan 0.000 0.276 29 P C -1.278 176.087 177.300 0.108 0.000 1.230 29 P CA -0.170 62.995 63.100 0.108 0.000 0.776 29 P CB 1.235 33.004 31.700 0.115 0.000 0.888 30 V N 3.433 123.422 119.914 0.124 0.000 2.380 30 V HA 0.610 4.730 4.120 -0.001 0.000 0.286 30 V C 0.736 176.931 176.094 0.169 0.000 1.015 30 V CA -0.130 62.249 62.300 0.132 0.000 0.834 30 V CB 1.095 32.998 31.823 0.134 0.000 1.009 30 V HN 0.770 nan 8.190 nan 0.000 0.428 31 G N 2.965 111.846 108.800 0.135 0.000 3.247 31 G HA2 0.975 4.934 3.960 -0.001 0.000 0.163 31 G HA3 0.975 4.934 3.960 -0.001 0.000 0.163 31 G C -0.449 174.486 174.900 0.059 0.000 1.206 31 G CA -0.113 45.077 45.100 0.149 0.000 0.918 31 G HN 1.273 nan 8.290 nan 0.000 0.625 32 A N -1.924 120.873 122.820 -0.038 0.000 2.549 32 A HA 0.536 4.856 4.320 -0.001 0.000 0.291 32 A C -2.159 175.331 177.584 -0.157 0.000 1.034 32 A CA -0.495 51.432 52.037 -0.183 0.000 0.655 32 A CB 1.107 19.777 19.000 -0.549 0.000 1.299 32 A HN 1.417 nan 8.150 nan 0.000 0.427 33 L N 1.190 122.302 121.223 -0.186 0.000 2.283 33 L HA 0.737 5.077 4.340 -0.001 0.000 0.281 33 L C -0.091 176.764 176.870 -0.024 0.000 1.033 33 L CA 0.377 55.135 54.840 -0.138 0.000 0.848 33 L CB 0.460 42.388 42.059 -0.218 0.000 1.226 33 L HN 0.764 nan 8.230 nan 0.000 0.429 34 E N 2.193 122.441 120.200 0.079 0.000 2.383 34 E HA 0.365 4.715 4.350 -0.001 0.000 0.275 34 E C -1.298 175.420 176.600 0.197 0.000 0.918 34 E CA -0.901 55.570 56.400 0.119 0.000 0.764 34 E CB 1.602 31.386 29.700 0.139 0.000 1.252 34 E HN 0.630 nan 8.360 nan 0.000 0.449 35 Q N 1.687 121.507 119.800 0.033 0.000 2.364 35 Q HA 0.155 4.495 4.340 -0.001 0.000 0.267 35 Q C -1.047 174.898 176.000 -0.091 0.000 0.999 35 Q CA 0.654 56.433 55.803 -0.040 0.000 0.886 35 Q CB 0.556 29.133 28.738 -0.268 0.000 1.243 35 Q HN 0.471 nan 8.270 nan 0.000 0.415 36 H N 1.997 121.000 119.070 -0.112 0.000 2.624 36 H HA 0.510 5.066 4.556 -0.001 0.000 0.233 36 H C 0.259 175.452 175.328 -0.226 0.000 1.376 36 H CA 0.379 56.303 56.048 -0.207 0.000 1.137 36 H CB 0.656 30.280 29.762 -0.229 0.000 1.867 36 H HN 1.103 nan 8.280 nan 0.000 0.547 37 G N -0.114 108.646 108.800 -0.066 0.000 2.693 37 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.226 37 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.226 37 G C 0.252 175.268 174.900 0.193 0.000 1.354 37 G CA -0.002 45.170 45.100 0.120 0.000 0.873 37 G HN 0.507 nan 8.290 nan 0.000 0.562 38 H N 0.385 119.534 119.070 0.131 0.000 2.544 38 H HA 0.119 4.675 4.556 -0.000 0.000 0.269 38 H C 2.123 177.527 175.328 0.126 0.000 0.970 38 H CA 1.877 57.992 56.048 0.112 0.000 1.219 38 H CB 0.027 29.866 29.762 0.127 0.000 1.421 38 H HN 0.710 nan 8.280 nan 0.000 0.555 39 H N -1.816 117.340 119.070 0.144 0.000 2.622 39 H HA 0.294 4.850 4.556 -0.000 0.000 0.269 39 H C 0.129 175.489 175.328 0.053 0.000 0.977 39 H CA 0.031 56.128 56.048 0.082 0.000 1.179 39 H CB 0.454 30.253 29.762 0.062 0.000 1.458 39 H HN 0.156 nan 8.280 nan 0.000 0.531 40 M N 1.151 120.544 119.600 -0.346 0.000 2.619 40 M HA 0.317 4.796 4.480 -0.001 0.000 0.297 40 M C 0.013 176.229 176.300 -0.141 0.000 1.229 40 M CA -1.045 54.105 55.300 -0.251 0.000 0.860 40 M CB 3.122 35.507 32.600 -0.358 0.000 1.741 40 M HN 0.196 nan 8.290 nan 0.000 0.462 41 C N -0.051 119.174 119.300 -0.126 0.000 2.633 41 C HA 0.345 4.804 4.460 -0.001 0.000 0.345 41 C C 1.272 176.193 174.990 -0.114 0.000 1.384 41 C CA -0.517 58.438 59.018 -0.106 0.000 2.418 41 C CB -0.091 27.579 27.740 -0.116 0.000 2.425 41 C HN 1.006 nan 8.230 nan 0.000 0.705 42 M N 1.940 121.496 119.600 -0.073 0.000 2.428 42 M HA 0.077 4.557 4.480 -0.001 0.000 0.239 42 M C 0.980 177.237 176.300 -0.072 0.000 1.121 42 M CA 0.256 55.551 55.300 -0.009 0.000 1.019 42 M CB -0.484 32.128 32.600 0.020 0.000 1.485 42 M HN 0.918 nan 8.290 nan 0.000 0.484 43 N N -0.110 118.496 118.700 -0.157 0.000 2.238 43 N HA 0.043 4.782 4.740 -0.001 0.000 0.222 43 N C 0.880 176.269 175.510 -0.202 0.000 1.133 43 N CA -0.081 52.867 53.050 -0.171 0.000 0.854 43 N CB -0.631 37.746 38.487 -0.184 0.000 1.041 43 N HN 0.016 nan 8.380 nan 0.000 0.510 44 V N 0.934 120.665 119.914 -0.305 0.000 2.278 44 V HA -0.284 3.836 4.120 -0.001 0.000 0.251 44 V C 1.404 177.450 176.094 -0.080 0.000 1.062 44 V CA 2.241 64.360 62.300 -0.301 0.000 1.038 44 V CB -0.459 30.991 31.823 -0.622 0.000 0.646 44 V HN 0.300 nan 8.190 nan 0.000 0.447 45 D N -0.661 119.753 120.400 0.022 0.000 2.310 45 D HA -0.082 4.558 4.640 -0.001 0.000 0.212 45 D C 1.892 178.293 176.300 0.167 0.000 0.965 45 D CA 0.836 54.975 54.000 0.232 0.000 0.879 45 D CB 0.046 41.050 40.800 0.338 0.000 0.921 45 D HN 0.387 nan 8.370 nan 0.000 0.510 46 V N 0.187 120.123 119.914 0.037 0.000 2.492 46 V HA -0.046 4.073 4.120 -0.001 0.000 0.241 46 V C 2.515 178.608 176.094 -0.001 0.000 1.041 46 V CA 0.453 62.761 62.300 0.013 0.000 1.057 46 V CB -0.166 31.619 31.823 -0.064 0.000 0.711 46 V HN 0.133 nan 8.190 nan 0.000 0.468 47 L N -0.287 120.888 121.223 -0.081 0.000 1.989 47 L HA -0.219 4.121 4.340 -0.001 0.000 0.211 47 L C 2.480 179.359 176.870 0.016 0.000 1.071 47 L CA 1.782 56.548 54.840 -0.123 0.000 0.749 47 L CB -0.684 41.140 42.059 -0.391 0.000 0.890 47 L HN 0.289 nan 8.230 nan 0.000 0.431 48 L N -0.174 121.062 121.223 0.022 0.000 1.970 48 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 48 L C -0.042 176.720 176.870 -0.179 0.000 1.071 48 L CA 1.563 56.370 54.840 -0.056 0.000 0.751 48 L CB -2.202 39.841 42.059 -0.026 0.000 0.889 48 L HN 0.270 nan 8.230 nan 0.000 0.432 49 P HA -0.117 nan 4.420 nan 0.000 0.220 49 P C 1.466 178.783 177.300 0.030 0.000 1.148 49 P CA 1.426 64.529 63.100 0.005 0.000 0.803 49 P CB -0.086 31.741 31.700 0.212 0.000 0.782 50 T N 0.269 114.865 114.554 0.069 0.000 2.777 50 T HA -0.037 4.313 4.350 -0.001 0.000 0.266 50 T C 2.107 176.887 174.700 0.133 0.000 1.040 50 T CA 1.636 63.814 62.100 0.130 0.000 1.141 50 T CB -0.779 68.176 68.868 0.146 0.000 0.868 50 T HN 0.074 nan 8.240 nan 0.000 0.444 51 A N 1.053 123.935 122.820 0.104 0.000 1.908 51 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 51 A C 2.570 180.153 177.584 -0.001 0.000 1.181 51 A CA 1.468 53.555 52.037 0.084 0.000 0.627 51 A CB -1.053 17.999 19.000 0.086 0.000 0.818 51 A HN 0.356 nan 8.150 nan 0.000 0.445 52 V N -0.944 118.933 119.914 -0.061 0.000 2.343 52 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 52 V C 2.653 178.709 176.094 -0.063 0.000 1.051 52 V CA 1.965 64.212 62.300 -0.088 0.000 1.036 52 V CB -1.133 30.605 31.823 -0.142 0.000 0.654 52 V HN 0.716 nan 8.190 nan 0.000 0.451 53 C N -0.288 118.991 119.300 -0.037 0.000 2.429 53 C HA -0.181 4.278 4.460 -0.001 0.000 0.277 53 C C 2.819 177.746 174.990 -0.105 0.000 1.262 53 C CA 1.543 60.532 59.018 -0.048 0.000 1.733 53 C CB -0.890 26.847 27.740 -0.005 0.000 2.010 53 C HN 0.604 nan 8.230 nan 0.000 0.483 54 K N 0.590 120.929 120.400 -0.102 0.000 2.032 54 K HA -0.183 4.137 4.320 -0.001 0.000 0.209 54 K C 2.262 178.780 176.600 -0.136 0.000 1.048 54 K CA 1.557 57.726 56.287 -0.197 0.000 0.927 54 K CB -0.204 32.268 32.500 -0.047 0.000 0.712 54 K HN 0.455 nan 8.250 nan 0.000 0.441 55 R N 0.030 120.483 120.500 -0.079 0.000 2.092 55 R HA -0.069 4.270 4.340 -0.001 0.000 0.231 55 R C 2.315 178.572 176.300 -0.072 0.000 1.119 55 R CA 1.225 57.284 56.100 -0.067 0.000 0.970 55 R CB -0.193 30.075 30.300 -0.053 0.000 0.864 55 R HN 0.064 nan 8.270 nan 0.000 0.440 56 V N 0.884 120.750 119.914 -0.079 0.000 2.307 56 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 56 V C 2.392 178.440 176.094 -0.076 0.000 1.045 56 V CA 1.930 64.186 62.300 -0.074 0.000 1.024 56 V CB -0.628 31.146 31.823 -0.081 0.000 0.651 56 V HN 0.395 nan 8.190 nan 0.000 0.449 57 A N -0.435 122.323 122.820 -0.102 0.000 1.972 57 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 57 A C 2.145 179.667 177.584 -0.104 0.000 1.169 57 A CA 1.862 53.831 52.037 -0.114 0.000 0.635 57 A CB -0.448 18.449 19.000 -0.171 0.000 0.810 57 A HN 0.633 nan 8.150 nan 0.000 0.446 58 E N -0.700 119.437 120.200 -0.104 0.000 2.150 58 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 58 E C 2.259 178.825 176.600 -0.057 0.000 0.985 58 E CA 0.861 57.213 56.400 -0.081 0.000 0.814 58 E CB -0.071 29.585 29.700 -0.073 0.000 0.752 58 E HN 0.562 nan 8.360 nan 0.000 0.466 59 R N 0.319 120.787 120.500 -0.052 0.000 2.127 59 R HA 0.060 4.400 4.340 -0.001 0.000 0.217 59 R C 2.355 178.636 176.300 -0.032 0.000 1.074 59 R CA 0.948 57.025 56.100 -0.037 0.000 0.991 59 R CB -0.024 30.257 30.300 -0.033 0.000 0.895 59 R HN 0.293 nan 8.270 nan 0.000 0.450 60 I N -3.823 116.725 120.570 -0.036 0.000 4.057 60 I HA 0.425 4.595 4.170 -0.001 0.000 0.334 60 I C 0.535 176.630 176.117 -0.036 0.000 1.308 60 I CA 0.249 61.532 61.300 -0.027 0.000 1.125 60 I CB 0.897 38.889 38.000 -0.014 0.000 1.034 60 I HN 0.133 nan 8.210 nan 0.000 0.401 61 G N 2.051 110.821 108.800 -0.050 0.000 2.248 61 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.252 61 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.252 61 G C 0.044 174.901 174.900 -0.071 0.000 1.085 61 G CA 0.060 45.126 45.100 -0.057 0.000 0.845 61 G HN 0.928 nan 8.290 nan 0.000 0.494 62 A N -0.700 122.071 122.820 -0.080 0.000 2.313 62 A HA 0.971 5.291 4.320 -0.001 0.000 0.323 62 A C 0.078 177.604 177.584 -0.096 0.000 1.133 62 A CA -0.774 51.208 52.037 -0.091 0.000 0.847 62 A CB 1.241 20.189 19.000 -0.087 0.000 1.308 62 A HN 0.858 nan 8.150 nan 0.000 0.475 63 L N 0.308 121.485 121.223 -0.076 0.000 2.342 63 L HA 0.583 4.923 4.340 -0.001 0.000 0.271 63 L C -1.027 175.820 176.870 -0.037 0.000 1.008 63 L CA -0.988 53.823 54.840 -0.049 0.000 0.818 63 L CB 2.028 44.105 42.059 0.031 0.000 1.296 63 L HN 0.407 nan 8.230 nan 0.000 0.427 64 V N 3.118 122.993 119.914 -0.065 0.000 2.384 64 V HA 0.392 4.512 4.120 -0.001 0.000 0.287 64 V C 0.393 176.585 176.094 0.164 0.000 1.020 64 V CA -0.636 61.664 62.300 -0.000 0.000 0.850 64 V CB 1.538 33.266 31.823 -0.158 0.000 0.987 64 V HN 0.638 nan 8.190 nan 0.000 0.436 65 M N 5.132 124.824 119.600 0.154 0.000 2.228 65 M HA 0.387 4.867 4.480 -0.001 0.000 0.326 65 M C -2.368 174.035 176.300 0.171 0.000 1.122 65 M CA -2.153 53.241 55.300 0.157 0.000 1.161 65 M CB 0.199 32.874 32.600 0.125 0.000 1.437 65 M HN 0.276 nan 8.290 nan 0.000 0.465 66 P HA 0.131 nan 4.420 nan 0.000 0.268 66 P C -0.008 177.343 177.300 0.085 0.000 1.204 66 P CA 0.011 63.166 63.100 0.091 0.000 0.768 66 P CB 0.361 32.092 31.700 0.050 0.000 0.842 67 G N 2.860 111.705 108.800 0.075 0.000 2.539 67 G HA2 0.353 4.313 3.960 -0.001 0.000 0.258 67 G HA3 0.353 4.313 3.960 -0.001 0.000 0.258 67 G C -0.552 174.382 174.900 0.057 0.000 1.202 67 G CA -0.675 44.469 45.100 0.072 0.000 0.851 67 G HN 0.419 nan 8.290 nan 0.000 0.556 68 L N 1.807 123.072 121.223 0.069 0.000 2.315 68 L HA 0.140 4.480 4.340 -0.001 0.000 0.283 68 L C 1.326 178.222 176.870 0.042 0.000 1.089 68 L CA -0.642 54.245 54.840 0.079 0.000 0.833 68 L CB 1.391 43.509 42.059 0.098 0.000 1.170 68 L HN 0.544 nan 8.230 nan 0.000 0.442 69 Q N 2.424 122.228 119.800 0.007 0.000 2.245 69 Q HA -0.005 4.334 4.340 -0.001 0.000 0.201 69 Q C -0.430 175.355 176.000 -0.358 0.000 0.955 69 Q CA 1.151 56.834 55.803 -0.200 0.000 0.870 69 Q CB -0.014 28.530 28.738 -0.322 0.000 0.945 69 Q HN 0.505 nan 8.270 nan 0.000 0.461 70 Y N -0.235 120.062 120.300 -0.006 0.000 2.352 70 Y HA 0.600 5.150 4.550 -0.000 0.000 0.339 70 Y C 0.855 176.745 175.900 -0.016 0.000 0.992 70 Y CA -0.692 57.392 58.100 -0.026 0.000 1.100 70 Y CB 1.690 40.135 38.460 -0.026 0.000 1.192 70 Y HN -0.099 nan 8.280 nan 0.000 0.458 71 G N 0.883 109.717 108.800 0.057 0.000 2.887 71 G HA2 0.280 4.240 3.960 -0.001 0.000 0.277 71 G HA3 0.280 4.240 3.960 -0.001 0.000 0.277 71 G C -1.716 173.244 174.900 0.100 0.000 1.346 71 G CA -0.657 44.486 45.100 0.071 0.000 1.058 71 G HN 0.513 nan 8.290 nan 0.000 0.535 72 Y N 0.604 120.974 120.300 0.116 0.000 2.330 72 Y HA 0.349 4.899 4.550 -0.001 0.000 0.341 72 Y C 1.172 177.162 175.900 0.149 0.000 1.278 72 Y CA -0.163 57.962 58.100 0.042 0.000 1.453 72 Y CB 0.537 39.008 38.460 0.019 0.000 1.342 72 Y HN 0.381 nan 8.280 nan 0.000 0.590 73 K N 1.971 121.655 120.400 -1.193 0.000 2.527 73 K HA 0.039 4.359 4.320 -0.001 0.000 0.278 73 K C 0.003 176.494 176.600 -0.181 0.000 0.981 73 K CA 0.279 56.167 56.287 -0.665 0.000 1.009 73 K CB 0.260 32.278 32.500 -0.803 0.000 0.895 73 K HN 0.580 nan 8.250 nan 0.000 0.493 74 S N 2.455 118.165 115.700 0.016 0.000 2.548 74 S HA 0.042 4.512 4.470 -0.001 0.000 0.277 74 S C -0.533 174.132 174.600 0.108 0.000 1.315 74 S CA -0.782 57.489 58.200 0.120 0.000 1.050 74 S CB 0.483 63.742 63.200 0.099 0.000 0.918 74 S HN 0.300 nan 8.310 nan 0.000 0.497 75 Q N 3.094 122.958 119.800 0.106 0.000 2.282 75 Q HA 0.222 4.562 4.340 -0.001 0.000 0.260 75 Q C 0.913 176.903 176.000 -0.017 0.000 0.964 75 Q CA -0.422 55.444 55.803 0.105 0.000 0.880 75 Q CB 1.429 30.262 28.738 0.158 0.000 1.286 75 Q HN 0.922 nan 8.270 nan 0.000 0.445 76 Q N 2.513 122.271 119.800 -0.070 0.000 2.096 76 Q HA -0.194 4.146 4.340 -0.001 0.000 0.208 76 Q C 0.464 176.175 176.000 -0.481 0.000 0.993 76 Q CA 1.760 57.450 55.803 -0.188 0.000 0.862 76 Q CB 0.239 28.829 28.738 -0.246 0.000 0.915 76 Q HN 0.431 nan 8.270 nan 0.000 0.416 77 K N -0.283 119.755 120.400 -0.603 0.000 2.611 77 K HA -0.028 4.292 4.320 -0.001 0.000 0.193 77 K C 0.814 177.198 176.600 -0.359 0.000 1.026 77 K CA 0.816 56.653 56.287 -0.751 0.000 1.063 77 K CB 0.265 32.451 32.500 -0.523 0.000 0.839 77 K HN 0.272 nan 8.250 nan 0.000 0.505 78 S N -3.634 111.918 115.700 -0.246 0.000 2.631 78 S HA 0.120 4.590 4.470 -0.001 0.000 0.248 78 S C 0.889 175.345 174.600 -0.240 0.000 0.949 78 S CA -0.208 57.868 58.200 -0.207 0.000 1.470 78 S CB 0.910 63.960 63.200 -0.250 0.000 1.248 78 S HN 0.205 nan 8.310 nan 0.000 0.662 79 G N -0.069 108.560 108.800 -0.285 0.000 3.941 79 G HA2 0.516 4.476 3.960 -0.001 0.000 0.222 79 G HA3 0.516 4.476 3.960 -0.001 0.000 0.222 79 G C 0.967 175.664 174.900 -0.338 0.000 1.118 79 G CA 0.269 44.984 45.100 -0.641 0.000 0.880 79 G HN 1.481 nan 8.290 nan 0.000 0.546 80 G N -0.612 108.166 108.800 -0.037 0.000 2.317 80 G HA2 0.360 4.320 3.960 -0.001 0.000 0.227 80 G HA3 0.360 4.320 3.960 -0.001 0.000 0.227 80 G C 1.099 176.234 174.900 0.393 0.000 1.042 80 G CA 0.973 46.221 45.100 0.246 0.000 0.623 80 G HN 2.385 nan 8.290 nan 0.000 0.509 81 G N -0.918 108.045 108.800 0.272 0.000 2.465 81 G HA2 0.309 4.269 3.960 -0.001 0.000 0.681 81 G HA3 0.309 4.269 3.960 -0.001 0.000 0.681 81 G C -0.430 174.648 174.900 0.296 0.000 1.340 81 G CA 0.362 45.675 45.100 0.354 0.000 0.884 81 G HN 1.085 nan 8.290 nan 0.000 0.650 82 N N -0.009 118.858 118.700 0.278 0.000 2.322 82 N HA 0.120 4.860 4.740 -0.001 0.000 0.216 82 N C 1.611 177.219 175.510 0.164 0.000 1.144 82 N CA 0.689 53.837 53.050 0.164 0.000 0.830 82 N CB 0.008 38.549 38.487 0.089 0.000 1.034 82 N HN 0.651 nan 8.380 nan 0.000 0.484 83 H N -2.132 116.943 119.070 0.009 0.000 2.595 83 H HA 0.115 4.671 4.556 -0.001 0.000 0.265 83 H C -0.086 175.193 175.328 -0.081 0.000 0.953 83 H CA -0.349 55.655 56.048 -0.073 0.000 1.197 83 H CB -0.484 29.181 29.762 -0.162 0.000 1.438 83 H HN 0.019 nan 8.280 nan 0.000 0.531 84 F N 3.244 122.969 119.950 -0.376 0.000 2.506 84 F HA 0.268 4.794 4.527 -0.001 0.000 0.351 84 F C -1.614 174.132 175.800 -0.089 0.000 1.136 84 F CA -1.774 56.081 58.000 -0.241 0.000 1.298 84 F CB 0.283 39.142 39.000 -0.236 0.000 1.145 84 F HN 0.042 nan 8.300 nan 0.000 0.593 85 P HA 0.338 nan 4.420 nan 0.000 0.276 85 P C 0.588 177.941 177.300 0.089 0.000 1.252 85 P CA 0.496 63.654 63.100 0.097 0.000 0.802 85 P CB 1.037 32.783 31.700 0.077 0.000 1.035 86 G N 0.203 109.040 108.800 0.061 0.000 2.900 86 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.223 86 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.223 86 G C 0.312 175.245 174.900 0.056 0.000 1.293 86 G CA 0.369 45.498 45.100 0.049 0.000 0.792 86 G HN 0.662 nan 8.290 nan 0.000 0.527 87 T N 2.890 117.482 114.554 0.063 0.000 2.778 87 T HA 0.425 4.775 4.350 -0.001 0.000 0.282 87 T C 0.152 174.890 174.700 0.063 0.000 0.983 87 T CA 1.402 63.537 62.100 0.058 0.000 1.193 87 T CB 0.494 69.403 68.868 0.068 0.000 0.938 87 T HN 0.508 nan 8.240 nan 0.000 0.523 88 T N 4.279 118.883 114.554 0.084 0.000 2.912 88 T HA 0.398 4.748 4.350 -0.001 0.000 0.326 88 T C -0.052 174.732 174.700 0.140 0.000 1.080 88 T CA -0.663 61.515 62.100 0.130 0.000 1.000 88 T CB 0.794 69.815 68.868 0.256 0.000 1.008 88 T HN 0.442 nan 8.240 nan 0.000 0.473 89 S N 3.156 118.877 115.700 0.035 0.000 2.549 89 S HA 0.634 5.103 4.470 -0.001 0.000 0.297 89 S C 0.082 174.648 174.600 -0.057 0.000 1.115 89 S CA -0.875 57.310 58.200 -0.024 0.000 1.059 89 S CB 0.974 64.101 63.200 -0.121 0.000 1.046 89 S HN 0.488 nan 8.310 nan 0.000 0.506 90 L N 1.665 122.860 121.223 -0.047 0.000 2.399 90 L HA 0.451 4.790 4.340 -0.001 0.000 0.265 90 L C 0.044 176.866 176.870 -0.080 0.000 1.089 90 L CA -0.987 53.819 54.840 -0.056 0.000 0.802 90 L CB 0.588 42.640 42.059 -0.011 0.000 1.180 90 L HN 0.481 nan 8.230 nan 0.000 0.454 91 D N 0.641 121.004 120.400 -0.062 0.000 2.339 91 D HA 0.114 4.753 4.640 -0.001 0.000 0.245 91 D C 0.967 177.219 176.300 -0.080 0.000 1.115 91 D CA 0.299 54.275 54.000 -0.040 0.000 0.917 91 D CB 1.669 42.450 40.800 -0.031 0.000 1.192 91 D HN 0.674 nan 8.370 nan 0.000 0.428 92 G N 1.138 109.824 108.800 -0.189 0.000 2.476 92 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 92 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 92 G C 1.407 176.196 174.900 -0.185 0.000 1.164 92 G CA 1.248 45.899 45.100 -0.749 0.000 0.768 92 G HN 0.549 nan 8.290 nan 0.000 0.560 93 A N 0.091 122.892 122.820 -0.032 0.000 1.978 93 A HA -0.013 4.307 4.320 -0.001 0.000 0.220 93 A C 2.532 180.122 177.584 0.010 0.000 1.170 93 A CA 2.467 54.520 52.037 0.026 0.000 0.636 93 A CB -0.775 18.238 19.000 0.023 0.000 0.810 93 A HN 0.337 nan 8.150 nan 0.000 0.448 94 T N -0.096 114.449 114.554 -0.015 0.000 2.770 94 T HA -0.087 4.263 4.350 -0.001 0.000 0.263 94 T C 1.828 176.533 174.700 0.008 0.000 1.039 94 T CA 1.349 63.442 62.100 -0.011 0.000 1.142 94 T CB -0.336 68.515 68.868 -0.028 0.000 0.868 94 T HN 0.317 nan 8.240 nan 0.000 0.435 95 L N 1.360 122.588 121.223 0.008 0.000 2.046 95 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 95 L C 2.442 179.360 176.870 0.079 0.000 1.077 95 L CA 1.880 56.751 54.840 0.053 0.000 0.747 95 L CB -1.395 40.703 42.059 0.065 0.000 0.896 95 L HN 0.161 nan 8.230 nan 0.000 0.432 96 T N -0.414 114.199 114.554 0.098 0.000 2.684 96 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 96 T C 1.666 176.397 174.700 0.051 0.000 1.036 96 T CA 1.389 63.552 62.100 0.106 0.000 1.148 96 T CB -0.911 68.042 68.868 0.141 0.000 0.863 96 T HN 0.597 nan 8.240 nan 0.000 0.436 97 G N 0.659 109.481 108.800 0.036 0.000 2.443 97 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.219 97 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.219 97 G C 1.681 176.588 174.900 0.011 0.000 1.131 97 G CA 1.323 46.432 45.100 0.015 0.000 0.775 97 G HN 0.443 nan 8.290 nan 0.000 0.547 98 T N 0.749 115.316 114.554 0.022 0.000 2.737 98 T HA -0.088 4.262 4.350 -0.001 0.000 0.265 98 T C 2.567 177.280 174.700 0.021 0.000 1.038 98 T CA 1.154 63.269 62.100 0.023 0.000 1.144 98 T CB -0.243 68.649 68.868 0.040 0.000 0.866 98 T HN 0.056 nan 8.240 nan 0.000 0.434 99 V N 1.616 121.549 119.914 0.031 0.000 2.343 99 V HA -0.220 3.900 4.120 -0.001 0.000 0.247 99 V C 2.643 178.729 176.094 -0.014 0.000 1.051 99 V CA 1.838 64.152 62.300 0.023 0.000 1.036 99 V CB -0.681 31.166 31.823 0.039 0.000 0.654 99 V HN 0.502 nan 8.190 nan 0.000 0.451 100 Q N -0.267 119.521 119.800 -0.021 0.000 2.050 100 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 100 Q C 1.998 177.958 176.000 -0.067 0.000 0.980 100 Q CA 2.134 57.904 55.803 -0.054 0.000 0.840 100 Q CB -0.130 28.584 28.738 -0.040 0.000 0.898 100 Q HN 0.628 nan 8.270 nan 0.000 0.424 101 D N 0.453 120.828 120.400 -0.042 0.000 2.104 101 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 101 D C 1.955 178.221 176.300 -0.056 0.000 0.994 101 D CA 1.229 55.203 54.000 -0.043 0.000 0.830 101 D CB -0.271 40.515 40.800 -0.023 0.000 0.959 101 D HN 0.360 nan 8.370 nan 0.000 0.452 102 I N 0.728 121.274 120.570 -0.040 0.000 2.163 102 I HA -0.247 3.922 4.170 -0.001 0.000 0.243 102 I C 2.440 178.512 176.117 -0.075 0.000 1.085 102 I CA 0.810 62.087 61.300 -0.038 0.000 1.347 102 I CB -0.179 37.823 38.000 0.003 0.000 1.044 102 I HN -0.033 nan 8.210 nan 0.000 0.408 103 I N 0.221 120.728 120.570 -0.106 0.000 2.226 103 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 103 I C 2.802 178.751 176.117 -0.281 0.000 1.100 103 I CA 1.253 62.420 61.300 -0.222 0.000 1.374 103 I CB -0.449 37.358 38.000 -0.321 0.000 1.057 103 I HN 0.212 nan 8.210 nan 0.000 0.413 104 R N 0.928 121.303 120.500 -0.208 0.000 2.091 104 R HA -0.204 4.136 4.340 -0.001 0.000 0.238 104 R C 2.181 178.397 176.300 -0.140 0.000 1.136 104 R CA 1.597 57.596 56.100 -0.168 0.000 0.959 104 R CB -0.069 30.164 30.300 -0.111 0.000 0.856 104 R HN 0.328 nan 8.270 nan 0.000 0.437 105 E N 0.671 120.776 120.200 -0.158 0.000 2.072 105 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 105 E C 2.164 178.454 176.600 -0.516 0.000 0.985 105 E CA 1.047 57.299 56.400 -0.248 0.000 0.801 105 E CB -0.193 29.381 29.700 -0.210 0.000 0.750 105 E HN 0.422 nan 8.360 nan 0.000 0.452 106 L N 0.563 121.570 121.223 -0.360 0.000 2.083 106 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 106 L C 2.584 179.508 176.870 0.089 0.000 1.083 106 L CA 1.105 55.831 54.840 -0.189 0.000 0.752 106 L CB -0.625 41.532 42.059 0.165 0.000 0.899 106 L HN 0.056 nan 8.230 nan 0.000 0.433 107 A N 0.240 123.143 122.820 0.138 0.000 1.933 107 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 107 A C 2.467 180.132 177.584 0.134 0.000 1.175 107 A CA 1.731 53.908 52.037 0.234 0.000 0.628 107 A CB -0.571 18.471 19.000 0.070 0.000 0.814 107 A HN 0.371 nan 8.150 nan 0.000 0.444 108 R N -0.962 119.569 120.500 0.051 0.000 2.115 108 R HA -0.151 4.188 4.340 -0.001 0.000 0.230 108 R C 1.871 178.299 176.300 0.215 0.000 1.111 108 R CA 1.649 57.806 56.100 0.095 0.000 0.976 108 R CB -0.474 29.864 30.300 0.064 0.000 0.870 108 R HN 0.797 nan 8.270 nan 0.000 0.445 109 H N -1.799 117.359 119.070 0.147 0.000 2.456 109 H HA -0.004 4.552 4.556 -0.001 0.000 0.296 109 H C 1.153 176.560 175.328 0.133 0.000 1.079 109 H CA 0.496 56.656 56.048 0.188 0.000 1.322 109 H CB 0.319 30.271 29.762 0.317 0.000 1.388 109 H HN 0.611 nan 8.280 nan 0.000 0.538 110 G N -0.107 108.834 108.800 0.235 0.000 2.192 110 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.193 110 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.193 110 G C 0.362 175.304 174.900 0.070 0.000 0.999 110 G CA -0.084 45.094 45.100 0.129 0.000 0.659 110 G HN 0.614 nan 8.290 nan 0.000 0.503 111 A N -0.042 122.837 122.820 0.098 0.000 2.366 111 A HA 0.752 5.071 4.320 -0.001 0.000 0.249 111 A C 1.234 178.674 177.584 -0.239 0.000 1.084 111 A CA 0.498 52.507 52.037 -0.047 0.000 0.794 111 A CB 0.341 19.361 19.000 0.034 0.000 1.034 111 A HN 0.326 nan 8.150 nan 0.000 0.491 112 R N -0.036 120.136 120.500 -0.546 0.000 2.519 112 R HA 0.137 4.477 4.340 -0.001 0.000 0.375 112 R C -0.685 174.981 176.300 -1.057 0.000 0.926 112 R CA 0.147 55.687 56.100 -0.933 0.000 1.166 112 R CB 0.498 30.582 30.300 -0.359 0.000 1.626 112 R HN 0.781 nan 8.270 nan 0.000 0.529 113 R N 0.892 120.872 120.500 -0.866 0.000 2.473 113 R HA 0.438 4.778 4.340 -0.001 0.000 0.303 113 R C -1.311 174.617 176.300 -0.619 0.000 1.002 113 R CA -0.717 54.894 56.100 -0.814 0.000 0.884 113 R CB 2.063 31.703 30.300 -1.100 0.000 1.173 113 R HN -0.164 nan 8.270 nan 0.000 0.464 114 L N 2.700 123.761 121.223 -0.269 0.000 2.386 114 L HA 0.574 4.914 4.340 -0.001 0.000 0.271 114 L C -1.354 175.587 176.870 0.117 0.000 0.993 114 L CA -0.754 54.086 54.840 -0.001 0.000 0.819 114 L CB 2.394 44.613 42.059 0.266 0.000 1.294 114 L HN 0.342 nan 8.230 nan 0.000 0.414 115 V N 6.276 126.242 119.914 0.086 0.000 2.378 115 V HA 0.429 4.549 4.120 -0.001 0.000 0.288 115 V C -0.183 175.972 176.094 0.100 0.000 1.016 115 V CA -0.456 61.927 62.300 0.138 0.000 0.840 115 V CB 1.471 33.367 31.823 0.122 0.000 0.994 115 V HN 0.616 nan 8.190 nan 0.000 0.431 116 L N 5.605 126.890 121.223 0.102 0.000 2.257 116 L HA 0.560 4.899 4.340 -0.001 0.000 0.290 116 L C -0.076 176.831 176.870 0.061 0.000 1.044 116 L CA -0.024 54.865 54.840 0.081 0.000 0.810 116 L CB 1.283 43.389 42.059 0.078 0.000 1.193 116 L HN 0.633 nan 8.230 nan 0.000 0.425 117 M N 4.675 124.313 119.600 0.063 0.000 2.047 117 M HA 0.301 4.781 4.480 -0.001 0.000 0.342 117 M C -0.609 175.736 176.300 0.074 0.000 1.058 117 M CA -0.509 54.823 55.300 0.053 0.000 0.991 117 M CB 0.848 33.486 32.600 0.063 0.000 1.474 117 M HN 0.449 nan 8.290 nan 0.000 0.419 118 N N 2.695 121.403 118.700 0.014 0.000 2.499 118 N HA 0.499 5.238 4.740 -0.001 0.000 0.281 118 N C 0.420 175.961 175.510 0.052 0.000 1.098 118 N CA 0.179 53.253 53.050 0.040 0.000 0.979 118 N CB 1.490 39.967 38.487 -0.017 0.000 1.121 118 N HN 0.756 nan 8.380 nan 0.000 0.466 119 G N 0.721 109.702 108.800 0.301 0.000 3.274 119 G HA2 0.001 3.961 3.960 -0.001 0.000 0.250 119 G HA3 0.001 3.961 3.960 -0.001 0.000 0.250 119 G C -0.636 174.731 174.900 0.777 0.000 1.024 119 G CA -0.030 45.426 45.100 0.594 0.000 0.840 119 G HN 0.690 nan 8.290 nan 0.000 0.522 120 H N -0.693 118.689 119.070 0.520 0.000 2.800 120 H HA 0.377 4.933 4.556 -0.001 0.000 0.322 120 H C 0.650 176.281 175.328 0.505 0.000 0.979 120 H CA -1.147 55.186 56.048 0.474 0.000 1.277 120 H CB 0.912 30.865 29.762 0.319 0.000 1.484 120 H HN -0.015 nan 8.280 nan 0.000 0.512 121 Y N 3.580 123.958 120.300 0.130 0.000 2.102 121 Y HA -0.325 4.225 4.550 -0.000 0.000 0.280 121 Y C 1.595 177.504 175.900 0.015 0.000 1.178 121 Y CA 2.330 60.501 58.100 0.117 0.000 1.146 121 Y CB 0.069 38.479 38.460 -0.083 0.000 0.968 121 Y HN 0.704 nan 8.280 nan 0.000 0.504 122 Q N 0.311 119.953 119.800 -0.264 0.000 2.437 122 Q HA -0.121 4.219 4.340 -0.001 0.000 0.210 122 Q C 1.675 177.798 176.000 0.206 0.000 0.972 122 Q CA 1.098 56.881 55.803 -0.033 0.000 0.903 122 Q CB -0.275 28.579 28.738 0.193 0.000 0.967 122 Q HN 0.493 nan 8.270 nan 0.000 0.486 123 N N -0.601 118.242 118.700 0.239 0.000 2.216 123 N HA -0.053 4.687 4.740 -0.001 0.000 0.183 123 N C 1.365 176.979 175.510 0.173 0.000 1.017 123 N CA 0.965 54.213 53.050 0.331 0.000 0.861 123 N CB -0.218 38.466 38.487 0.329 0.000 0.986 123 N HN 0.088 nan 8.380 nan 0.000 0.428 124 S N 1.522 117.230 115.700 0.013 0.000 2.433 124 S HA -0.245 4.225 4.470 -0.001 0.000 0.276 124 S C 1.875 176.402 174.600 -0.121 0.000 1.122 124 S CA 1.649 59.803 58.200 -0.076 0.000 1.277 124 S CB -0.356 62.739 63.200 -0.176 0.000 1.198 124 S HN 0.300 nan 8.310 nan 0.000 0.440 125 M N -0.114 119.331 119.600 -0.257 0.000 2.267 125 M HA 0.002 4.481 4.480 -0.001 0.000 0.263 125 M C 1.844 177.843 176.300 -0.501 0.000 1.063 125 M CA 1.330 56.377 55.300 -0.422 0.000 1.090 125 M CB -1.523 30.713 32.600 -0.607 0.000 1.392 125 M HN 0.308 nan 8.290 nan 0.000 0.422 126 F N -0.409 119.464 119.950 -0.128 0.000 2.512 126 F HA 0.031 4.558 4.527 -0.001 0.000 0.296 126 F C 2.248 178.021 175.800 -0.045 0.000 1.110 126 F CA 0.440 58.381 58.000 -0.099 0.000 1.446 126 F CB -0.541 38.393 39.000 -0.109 0.000 1.092 126 F HN 0.022 nan 8.300 nan 0.000 0.554 127 I N -0.859 119.767 120.570 0.095 0.000 2.286 127 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 127 I C 2.272 178.393 176.117 0.007 0.000 1.104 127 I CA 0.686 62.024 61.300 0.063 0.000 1.397 127 I CB -0.452 37.583 38.000 0.058 0.000 1.072 127 I HN -0.101 nan 8.210 nan 0.000 0.417 128 V N 0.961 120.851 119.914 -0.041 0.000 2.287 128 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 128 V C 2.535 178.592 176.094 -0.062 0.000 1.053 128 V CA 2.275 64.538 62.300 -0.061 0.000 1.027 128 V CB -0.593 31.170 31.823 -0.100 0.000 0.646 128 V HN 0.436 nan 8.190 nan 0.000 0.447 129 E N 0.723 120.876 120.200 -0.078 0.000 2.106 129 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 129 E C 2.176 178.758 176.600 -0.029 0.000 0.984 129 E CA 1.470 57.833 56.400 -0.061 0.000 0.806 129 E CB -0.729 28.931 29.700 -0.067 0.000 0.750 129 E HN 0.480 nan 8.360 nan 0.000 0.458 130 G N 0.727 109.525 108.800 -0.004 0.000 2.418 130 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 130 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 130 G C 1.689 176.565 174.900 -0.040 0.000 1.158 130 G CA 0.970 46.067 45.100 -0.006 0.000 0.771 130 G HN 0.323 nan 8.290 nan 0.000 0.545 131 I N 0.721 121.269 120.570 -0.037 0.000 2.179 131 I HA -0.156 4.014 4.170 -0.001 0.000 0.242 131 I C 2.451 178.524 176.117 -0.073 0.000 1.088 131 I CA 1.682 62.951 61.300 -0.052 0.000 1.357 131 I CB -0.260 37.729 38.000 -0.019 0.000 1.051 131 I HN 0.154 nan 8.210 nan 0.000 0.409 132 D N 0.942 121.305 120.400 -0.061 0.000 2.117 132 D HA -0.164 4.476 4.640 -0.001 0.000 0.197 132 D C 2.264 178.509 176.300 -0.091 0.000 0.987 132 D CA 1.262 55.220 54.000 -0.070 0.000 0.829 132 D CB -0.014 40.750 40.800 -0.060 0.000 0.961 132 D HN 0.214 nan 8.370 nan 0.000 0.460 133 L N -0.112 121.062 121.223 -0.081 0.000 2.093 133 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 133 L C 2.554 179.345 176.870 -0.131 0.000 1.085 133 L CA 1.012 55.798 54.840 -0.089 0.000 0.755 133 L CB -0.528 41.499 42.059 -0.054 0.000 0.904 133 L HN 0.093 nan 8.230 nan 0.000 0.435 134 A N 0.346 123.084 122.820 -0.137 0.000 1.873 134 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 134 A C 2.233 179.679 177.584 -0.229 0.000 1.186 134 A CA 1.141 53.067 52.037 -0.185 0.000 0.616 134 A CB -0.640 18.233 19.000 -0.211 0.000 0.823 134 A HN 0.327 nan 8.150 nan 0.000 0.442 135 L N -0.985 120.115 121.223 -0.204 0.000 2.083 135 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 135 L C 2.764 179.507 176.870 -0.213 0.000 1.083 135 L CA 1.783 56.515 54.840 -0.181 0.000 0.752 135 L CB -0.511 41.485 42.059 -0.105 0.000 0.899 135 L HN 0.488 nan 8.230 nan 0.000 0.433 136 R N 0.543 120.892 120.500 -0.252 0.000 2.073 136 R HA -0.209 4.130 4.340 -0.001 0.000 0.234 136 R C 2.205 178.061 176.300 -0.739 0.000 1.134 136 R CA 1.679 57.537 56.100 -0.403 0.000 0.952 136 R CB -0.127 29.978 30.300 -0.325 0.000 0.850 136 R HN 0.319 nan 8.270 nan 0.000 0.433 137 E N 0.116 119.998 120.200 -0.529 0.000 2.077 137 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 137 E C 1.964 178.403 176.600 -0.269 0.000 0.989 137 E CA 1.253 57.389 56.400 -0.441 0.000 0.800 137 E CB -0.005 29.577 29.700 -0.196 0.000 0.746 137 E HN 0.392 nan 8.360 nan 0.000 0.452 138 L N 0.205 121.299 121.223 -0.215 0.000 2.131 138 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 138 L C 2.729 179.563 176.870 -0.061 0.000 1.092 138 L CA 0.849 55.622 54.840 -0.111 0.000 0.759 138 L CB -0.399 41.592 42.059 -0.113 0.000 0.903 138 L HN 0.100 nan 8.230 nan 0.000 0.435 139 R N -0.528 119.898 120.500 -0.124 0.000 2.092 139 R HA -0.181 4.159 4.340 -0.001 0.000 0.231 139 R C 2.402 178.764 176.300 0.104 0.000 1.119 139 R CA 1.402 57.483 56.100 -0.032 0.000 0.970 139 R CB -0.137 30.120 30.300 -0.072 0.000 0.864 139 R HN 0.219 nan 8.270 nan 0.000 0.440 140 Y N -0.242 120.057 120.300 -0.002 0.000 2.274 140 Y HA -0.054 4.495 4.550 -0.000 0.000 0.290 140 Y C 2.106 178.008 175.900 0.002 0.000 1.145 140 Y CA 0.658 58.757 58.100 -0.001 0.000 1.203 140 Y CB -0.673 37.783 38.460 -0.007 0.000 0.984 140 Y HN 0.156 nan 8.280 nan 0.000 0.533 141 A N -0.743 122.167 122.820 0.151 0.000 2.251 141 A HA 0.430 4.750 4.320 -0.001 0.000 0.209 141 A C 1.956 179.583 177.584 0.072 0.000 1.187 141 A CA 0.737 52.829 52.037 0.090 0.000 0.823 141 A CB -0.931 18.104 19.000 0.058 0.000 0.846 141 A HN 0.561 nan 8.150 nan 0.000 0.486 142 G N -0.787 108.059 108.800 0.077 0.000 2.137 142 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.237 142 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.237 142 G C -0.072 174.862 174.900 0.057 0.000 1.002 142 G CA 0.293 45.430 45.100 0.062 0.000 0.702 142 G HN 0.491 nan 8.290 nan 0.000 0.515 143 I N 0.031 120.635 120.570 0.056 0.000 2.382 143 I HA 0.372 4.541 4.170 -0.001 0.000 0.286 143 I C 0.823 176.979 176.117 0.066 0.000 1.002 143 I CA -0.499 60.842 61.300 0.068 0.000 1.135 143 I CB 1.772 39.823 38.000 0.085 0.000 1.288 143 I HN 0.126 nan 8.210 nan 0.000 0.448 144 Q N 3.206 123.049 119.800 0.072 0.000 2.127 144 Q HA 0.043 4.382 4.340 -0.001 0.000 0.222 144 Q C 0.069 176.121 176.000 0.087 0.000 0.794 144 Q CA -0.044 55.800 55.803 0.068 0.000 1.010 144 Q CB 0.818 29.584 28.738 0.048 0.000 1.170 144 Q HN 0.707 nan 8.270 nan 0.000 0.479 145 D N -0.303 120.159 120.400 0.102 0.000 2.388 145 D HA -0.007 4.633 4.640 -0.001 0.000 0.221 145 D C -0.291 176.077 176.300 0.113 0.000 1.133 145 D CA -0.369 53.684 54.000 0.089 0.000 0.831 145 D CB -0.148 40.684 40.800 0.053 0.000 0.962 145 D HN -0.021 nan 8.370 nan 0.000 0.502 146 F N 2.171 122.141 119.950 0.033 0.000 2.411 146 F HA 0.330 4.856 4.527 -0.001 0.000 0.355 146 F C 0.199 176.039 175.800 0.066 0.000 1.117 146 F CA -0.876 57.147 58.000 0.039 0.000 1.139 146 F CB 0.992 40.002 39.000 0.015 0.000 1.120 146 F HN -0.275 nan 8.300 nan 0.000 0.493 147 K N 5.643 126.164 120.400 0.202 0.000 2.270 147 K HA 0.709 5.029 4.320 -0.001 0.000 0.255 147 K C -1.911 174.926 176.600 0.395 0.000 0.936 147 K CA -0.659 55.806 56.287 0.297 0.000 0.809 147 K CB 1.579 34.242 32.500 0.271 0.000 1.131 147 K HN 0.489 nan 8.250 nan 0.000 0.427 148 V N 3.697 123.820 119.914 0.349 0.000 2.680 148 V HA 0.447 4.567 4.120 -0.001 0.000 0.309 148 V C -0.801 175.430 176.094 0.230 0.000 1.052 148 V CA -0.965 61.533 62.300 0.329 0.000 0.908 148 V CB 1.895 33.873 31.823 0.258 0.000 1.001 148 V HN 0.541 nan 8.190 nan 0.000 0.431 149 V N 4.511 124.573 119.914 0.247 0.000 2.444 149 V HA 0.544 4.664 4.120 -0.001 0.000 0.294 149 V C -0.406 175.761 176.094 0.122 0.000 1.022 149 V CA -0.578 61.810 62.300 0.147 0.000 0.850 149 V CB 1.971 33.888 31.823 0.157 0.000 0.992 149 V HN 0.658 nan 8.190 nan 0.000 0.426 150 V N 7.958 127.915 119.914 0.071 0.000 2.628 150 V HA 0.914 5.034 4.120 -0.001 0.000 0.306 150 V C -1.080 175.028 176.094 0.025 0.000 1.045 150 V CA -0.372 61.955 62.300 0.046 0.000 0.905 150 V CB 1.690 33.526 31.823 0.022 0.000 0.997 150 V HN 0.891 nan 8.190 nan 0.000 0.436 151 L N 3.393 124.618 121.223 0.003 0.000 2.653 151 L HA 0.749 5.089 4.340 -0.001 0.000 0.257 151 L C -0.781 175.999 176.870 -0.150 0.000 0.969 151 L CA -0.434 54.393 54.840 -0.022 0.000 0.869 151 L CB 1.653 43.785 42.059 0.121 0.000 1.439 151 L HN 0.403 nan 8.230 nan 0.000 0.414 152 S N 0.443 115.931 115.700 -0.352 0.000 2.437 152 S HA 0.375 4.845 4.470 -0.001 0.000 0.305 152 S C 0.427 174.577 174.600 -0.750 0.000 1.109 152 S CA -0.265 57.405 58.200 -0.882 0.000 1.099 152 S CB 0.698 62.944 63.200 -1.589 0.000 1.004 152 S HN 0.832 nan 8.310 nan 0.000 0.475 153 Y N 1.776 121.795 120.300 -0.468 0.000 2.298 153 Y HA -0.189 4.361 4.550 -0.001 0.000 0.287 153 Y C 1.614 177.538 175.900 0.040 0.000 1.164 153 Y CA 1.375 59.390 58.100 -0.142 0.000 1.229 153 Y CB -0.851 37.602 38.460 -0.010 0.000 0.977 153 Y HN 0.844 nan 8.280 nan 0.000 0.538 154 W N 0.931 121.972 121.300 -0.432 0.000 2.519 154 W HA 0.109 4.768 4.660 -0.000 0.000 0.266 154 W C 0.890 177.158 176.519 -0.420 0.000 1.253 154 W CA 0.470 57.557 57.345 -0.430 0.000 1.274 154 W CB -0.873 27.927 29.460 -1.100 0.000 1.114 154 W HN -0.076 nan 8.180 nan 0.000 0.596 155 D N 0.628 120.815 120.400 -0.356 0.000 2.392 155 D HA -0.115 4.525 4.640 -0.001 0.000 0.228 155 D C 0.809 177.057 176.300 -0.088 0.000 1.003 155 D CA 0.893 54.769 54.000 -0.208 0.000 0.917 155 D CB -0.496 40.148 40.800 -0.260 0.000 0.890 155 D HN 0.245 nan 8.370 nan 0.000 0.532 156 F N -0.132 119.816 119.950 -0.003 0.000 2.727 156 F HA 0.077 4.604 4.527 -0.001 0.000 0.302 156 F C 0.956 176.868 175.800 0.187 0.000 1.097 156 F CA -0.014 58.041 58.000 0.090 0.000 1.330 156 F CB 0.677 39.737 39.000 0.099 0.000 1.084 156 F HN -0.299 nan 8.300 nan 0.000 0.578 157 V N 0.964 121.121 119.914 0.405 0.000 2.192 157 V HA 0.368 4.488 4.120 -0.001 0.000 0.264 157 V C 0.594 176.947 176.094 0.432 0.000 1.155 157 V CA 0.261 62.848 62.300 0.477 0.000 1.005 157 V CB 0.045 32.325 31.823 0.763 0.000 1.201 157 V HN 0.265 nan 8.190 nan 0.000 0.468 158 K N 1.800 122.367 120.400 0.278 0.000 2.464 158 K HA 0.194 4.513 4.320 -0.001 0.000 0.206 158 K C 0.573 177.274 176.600 0.167 0.000 1.186 158 K CA 0.276 56.703 56.287 0.234 0.000 0.990 158 K CB 0.149 32.743 32.500 0.157 0.000 1.003 158 K HN 0.601 nan 8.250 nan 0.000 0.562 159 D N 1.800 122.288 120.400 0.147 0.000 2.520 159 D HA 0.002 4.642 4.640 -0.001 0.000 0.243 159 D C -0.910 175.450 176.300 0.100 0.000 1.160 159 D CA -1.659 52.407 54.000 0.110 0.000 0.877 159 D CB 1.406 42.268 40.800 0.104 0.000 1.150 159 D HN 0.164 nan 8.370 nan 0.000 0.494 160 P HA -0.292 nan 4.420 nan 0.000 0.216 160 P C 1.077 178.413 177.300 0.060 0.000 1.157 160 P CA 1.878 65.022 63.100 0.074 0.000 0.880 160 P CB 0.004 31.743 31.700 0.065 0.000 0.791 161 A N -0.038 122.815 122.820 0.055 0.000 1.883 161 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 161 A C 2.560 180.169 177.584 0.041 0.000 1.186 161 A CA 2.441 54.504 52.037 0.043 0.000 0.624 161 A CB -1.696 17.328 19.000 0.040 0.000 0.822 161 A HN 0.110 nan 8.150 nan 0.000 0.444 162 V N 0.221 120.169 119.914 0.057 0.000 2.358 162 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 162 V C 2.384 178.503 176.094 0.041 0.000 1.047 162 V CA 1.919 64.254 62.300 0.058 0.000 1.035 162 V CB -0.736 31.149 31.823 0.103 0.000 0.658 162 V HN 0.573 nan 8.190 nan 0.000 0.452 163 I N -0.036 120.562 120.570 0.046 0.000 2.454 163 I HA -0.264 3.906 4.170 -0.001 0.000 0.254 163 I C 2.606 178.728 176.117 0.009 0.000 1.156 163 I CA 1.379 62.677 61.300 -0.002 0.000 1.433 163 I CB -0.312 37.672 38.000 -0.028 0.000 1.082 163 I HN 0.357 nan 8.210 nan 0.000 0.432 164 Q N 1.256 121.070 119.800 0.024 0.000 2.046 164 Q HA -0.224 4.115 4.340 -0.001 0.000 0.200 164 Q C 2.148 178.146 176.000 -0.002 0.000 0.975 164 Q CA 1.759 57.578 55.803 0.027 0.000 0.836 164 Q CB -0.164 28.591 28.738 0.028 0.000 0.896 164 Q HN 0.466 nan 8.270 nan 0.000 0.428 165 Q N -0.600 119.188 119.800 -0.021 0.000 2.224 165 Q HA -0.072 4.267 4.340 -0.001 0.000 0.203 165 Q C 1.948 177.878 176.000 -0.116 0.000 0.970 165 Q CA 1.136 56.910 55.803 -0.049 0.000 0.865 165 Q CB 0.071 28.788 28.738 -0.036 0.000 0.922 165 Q HN 0.417 nan 8.270 nan 0.000 0.445 166 L N -1.510 119.607 121.223 -0.175 0.000 2.249 166 L HA -0.012 4.328 4.340 -0.001 0.000 0.207 166 L C 0.180 176.642 176.870 -0.680 0.000 1.090 166 L CA 0.549 55.132 54.840 -0.428 0.000 0.802 166 L CB 0.278 42.053 42.059 -0.473 0.000 0.947 166 L HN 0.140 nan 8.230 nan 0.000 0.453 167 Y N -1.194 119.039 120.300 -0.112 0.000 2.662 167 Y HA 0.288 4.837 4.550 -0.001 0.000 0.358 167 Y C -1.879 174.004 175.900 -0.028 0.000 1.041 167 Y CA -2.001 56.057 58.100 -0.072 0.000 1.184 167 Y CB 0.320 38.720 38.460 -0.100 0.000 1.114 167 Y HN -0.102 nan 8.280 nan 0.000 0.650 168 P HA -0.135 nan 4.420 nan 0.000 0.214 168 P C 1.375 178.715 177.300 0.065 0.000 1.162 168 P CA 2.154 65.282 63.100 0.047 0.000 0.879 168 P CB 0.370 32.077 31.700 0.011 0.000 0.786 169 E N 0.512 120.754 120.200 0.071 0.000 2.322 169 E HA 0.404 4.753 4.350 -0.001 0.000 0.195 169 E C 0.837 177.485 176.600 0.080 0.000 1.198 169 E CA 0.356 56.793 56.400 0.062 0.000 1.132 169 E CB -1.540 28.188 29.700 0.046 0.000 1.213 169 E HN 0.383 nan 8.360 nan 0.000 0.450 170 G N -0.553 108.313 108.800 0.109 0.000 2.619 170 G HA2 0.163 4.122 3.960 -0.001 0.000 0.686 170 G HA3 0.163 4.122 3.960 -0.001 0.000 0.686 170 G C -0.739 174.260 174.900 0.166 0.000 1.256 170 G CA -0.407 44.758 45.100 0.107 0.000 0.826 170 G HN 1.011 nan 8.290 nan 0.000 0.619 171 F N 1.004 120.872 119.950 -0.136 0.000 2.562 171 F HA 0.691 5.218 4.527 -0.001 0.000 0.319 171 F C 0.004 175.613 175.800 -0.319 0.000 1.154 171 F CA -1.907 55.870 58.000 -0.371 0.000 0.931 171 F CB 1.502 40.260 39.000 -0.405 0.000 1.198 171 F HN 0.341 nan 8.300 nan 0.000 0.444 172 L N 5.936 126.768 121.223 -0.651 0.000 2.783 172 L HA 0.523 4.863 4.340 -0.001 0.000 0.236 172 L C 0.934 177.255 176.870 -0.915 0.000 1.225 172 L CA 0.381 54.854 54.840 -0.613 0.000 1.026 172 L CB -0.582 41.285 42.059 -0.320 0.000 1.314 172 L HN 0.924 nan 8.230 nan 0.000 0.489 173 G N -1.292 106.338 108.800 -1.950 0.000 2.828 173 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.463 173 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.463 173 G C -0.052 174.271 174.900 -0.961 0.000 1.394 173 G CA -0.098 44.060 45.100 -1.570 0.000 0.862 173 G HN 0.306 nan 8.290 nan 0.000 0.540 174 W N 0.306 121.403 121.300 -0.338 0.000 3.180 174 W HA 0.211 4.871 4.660 0.000 0.000 0.254 174 W C 2.024 178.363 176.519 -0.300 0.000 1.318 174 W CA 0.500 57.704 57.345 -0.235 0.000 1.608 174 W CB 0.051 29.353 29.460 -0.264 0.000 1.124 174 W HN 0.611 nan 8.180 nan 0.000 0.694 175 D N 1.583 121.912 120.400 -0.118 0.000 2.133 175 D HA -0.186 4.454 4.640 -0.001 0.000 0.192 175 D C 1.425 177.669 176.300 -0.094 0.000 1.001 175 D CA 1.703 55.625 54.000 -0.129 0.000 0.844 175 D CB -0.386 40.346 40.800 -0.113 0.000 0.944 175 D HN 0.345 nan 8.370 nan 0.000 0.447 176 I N -1.350 119.187 120.570 -0.055 0.000 3.158 176 I HA 0.341 4.511 4.170 -0.001 0.000 0.344 176 I C 0.010 176.158 176.117 0.051 0.000 1.459 176 I CA -0.407 60.916 61.300 0.038 0.000 0.956 176 I CB 0.636 38.691 38.000 0.092 0.000 1.793 176 I HN -0.332 nan 8.210 nan 0.000 0.522 177 E N 2.143 122.361 120.200 0.030 0.000 2.434 177 E HA 0.114 4.464 4.350 -0.001 0.000 0.243 177 E C -0.550 176.134 176.600 0.139 0.000 1.250 177 E CA -0.284 56.170 56.400 0.089 0.000 1.568 177 E CB -0.203 29.555 29.700 0.097 0.000 1.435 177 E HN 0.558 nan 8.360 nan 0.000 0.432 178 H N -0.275 118.829 119.070 0.055 0.000 2.623 178 H HA 0.464 5.019 4.556 -0.001 0.000 0.299 178 H C 0.929 176.330 175.328 0.122 0.000 1.052 178 H CA 0.517 56.597 56.048 0.053 0.000 1.231 178 H CB 0.579 30.330 29.762 -0.018 0.000 1.389 178 H HN 0.319 nan 8.280 nan 0.000 0.469 179 G N 3.252 111.938 108.800 -0.191 0.000 2.143 179 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.248 179 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.248 179 G C 0.712 175.720 174.900 0.181 0.000 0.991 179 G CA 0.367 45.448 45.100 -0.032 0.000 0.689 179 G HN 1.028 nan 8.290 nan 0.000 0.522 180 G N -1.011 107.897 108.800 0.179 0.000 2.546 180 G HA2 0.501 4.460 3.960 -0.001 0.000 0.239 180 G HA3 0.501 4.460 3.960 -0.001 0.000 0.239 180 G C 1.371 176.396 174.900 0.209 0.000 1.476 180 G CA 0.571 45.782 45.100 0.184 0.000 1.064 180 G HN 0.697 nan 8.290 nan 0.000 0.561 181 V N -0.460 119.577 119.914 0.205 0.000 2.332 181 V HA -0.142 3.978 4.120 -0.001 0.000 0.248 181 V C 2.275 178.457 176.094 0.148 0.000 1.055 181 V CA 2.043 64.415 62.300 0.120 0.000 1.038 181 V CB -0.824 31.008 31.823 0.016 0.000 0.651 181 V HN 0.516 nan 8.190 nan 0.000 0.450 182 F N 1.083 121.125 119.950 0.154 0.000 2.031 182 F HA -0.185 4.342 4.527 -0.001 0.000 0.295 182 F C 2.541 178.483 175.800 0.236 0.000 1.133 182 F CA 2.306 60.432 58.000 0.210 0.000 1.188 182 F CB -0.252 38.963 39.000 0.358 0.000 0.974 182 F HN 0.139 nan 8.300 nan 0.000 0.473 183 E N -0.694 119.808 120.200 0.502 0.000 2.051 183 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 183 E C 2.087 178.791 176.600 0.173 0.000 0.991 183 E CA 1.887 58.504 56.400 0.361 0.000 0.799 183 E CB -0.457 29.470 29.700 0.379 0.000 0.748 183 E HN 0.394 nan 8.360 nan 0.000 0.449 184 T N 0.729 115.390 114.554 0.179 0.000 2.759 184 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 184 T C 2.114 176.854 174.700 0.067 0.000 1.042 184 T CA 1.325 63.515 62.100 0.149 0.000 1.140 184 T CB -0.157 68.843 68.868 0.221 0.000 0.864 184 T HN 0.034 nan 8.240 nan 0.000 0.455 185 S N 1.079 116.786 115.700 0.012 0.000 2.355 185 S HA 0.078 4.547 4.470 -0.001 0.000 0.222 185 S C 2.022 176.584 174.600 -0.064 0.000 1.031 185 S CA 0.746 58.914 58.200 -0.053 0.000 0.993 185 S CB -0.431 62.695 63.200 -0.124 0.000 0.859 185 S HN 0.349 nan 8.310 nan 0.000 0.453 186 L N 0.909 122.079 121.223 -0.088 0.000 2.042 186 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 186 L C 2.550 179.422 176.870 0.003 0.000 1.076 186 L CA 0.934 55.732 54.840 -0.070 0.000 0.749 186 L CB -0.397 41.621 42.059 -0.068 0.000 0.893 186 L HN 0.336 nan 8.230 nan 0.000 0.432 187 M N -0.823 118.806 119.600 0.048 0.000 2.132 187 M HA -0.181 4.299 4.480 -0.001 0.000 0.263 187 M C 2.333 178.672 176.300 0.064 0.000 1.065 187 M CA 1.640 56.998 55.300 0.096 0.000 1.122 187 M CB -0.877 31.770 32.600 0.079 0.000 1.365 187 M HN 0.258 nan 8.290 nan 0.000 0.411 188 L N -0.449 120.793 121.223 0.031 0.000 2.191 188 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 188 L C 2.444 179.302 176.870 -0.020 0.000 1.103 188 L CA 1.063 55.910 54.840 0.012 0.000 0.769 188 L CB -0.655 41.405 42.059 0.002 0.000 0.908 188 L HN 0.262 nan 8.230 nan 0.000 0.438 189 A N -0.973 121.824 122.820 -0.038 0.000 2.030 189 A HA 0.096 4.416 4.320 -0.001 0.000 0.215 189 A C 2.032 179.547 177.584 -0.115 0.000 1.164 189 A CA 0.594 52.590 52.037 -0.068 0.000 0.697 189 A CB 0.025 18.983 19.000 -0.071 0.000 0.827 189 A HN 0.355 nan 8.150 nan 0.000 0.457 190 L N -3.266 117.877 121.223 -0.135 0.000 2.467 190 L HA 0.217 4.557 4.340 -0.001 0.000 0.213 190 L C 0.019 176.504 176.870 -0.642 0.000 1.053 190 L CA 0.472 55.099 54.840 -0.355 0.000 0.847 190 L CB 0.393 42.282 42.059 -0.283 0.000 1.075 190 L HN 0.376 nan 8.230 nan 0.000 0.479 191 Y N -0.334 119.949 120.300 -0.029 0.000 2.477 191 Y HA 0.254 4.804 4.550 -0.001 0.000 0.340 191 Y C -1.756 174.130 175.900 -0.022 0.000 0.987 191 Y CA -1.871 56.213 58.100 -0.027 0.000 1.127 191 Y CB 0.111 38.550 38.460 -0.034 0.000 1.139 191 Y HN -0.083 nan 8.280 nan 0.000 0.637 192 P HA -0.191 nan 4.420 nan 0.000 0.218 192 P C 0.537 177.867 177.300 0.050 0.000 1.146 192 P CA 1.633 64.757 63.100 0.039 0.000 0.813 192 P CB 0.591 32.294 31.700 0.004 0.000 0.778 193 D N -0.154 120.281 120.400 0.059 0.000 2.269 193 D HA -0.007 4.633 4.640 -0.001 0.000 0.208 193 D C 1.706 178.034 176.300 0.048 0.000 0.963 193 D CA 0.743 54.773 54.000 0.049 0.000 0.864 193 D CB -0.102 40.727 40.800 0.048 0.000 0.936 193 D HN 0.319 nan 8.370 nan 0.000 0.505 194 L N 0.670 121.931 121.223 0.063 0.000 2.653 194 L HA 0.149 4.489 4.340 -0.001 0.000 0.231 194 L C 0.001 176.879 176.870 0.014 0.000 1.153 194 L CA -0.118 54.736 54.840 0.023 0.000 0.933 194 L CB 0.497 42.553 42.059 -0.005 0.000 1.175 194 L HN -0.258 nan 8.230 nan 0.000 0.473 195 V N -1.343 118.595 119.914 0.040 0.000 3.001 195 V HA 0.487 4.607 4.120 -0.001 0.000 0.314 195 V C -1.238 174.898 176.094 0.070 0.000 1.099 195 V CA -0.669 61.665 62.300 0.056 0.000 0.989 195 V CB 2.568 34.436 31.823 0.076 0.000 1.040 195 V HN 0.011 nan 8.190 nan 0.000 0.434 196 D N 0.897 121.362 120.400 0.108 0.000 2.634 196 D HA 0.278 4.917 4.640 -0.001 0.000 0.236 196 D C 0.610 176.977 176.300 0.112 0.000 1.323 196 D CA -0.362 53.693 54.000 0.092 0.000 0.884 196 D CB 0.583 41.430 40.800 0.078 0.000 1.496 196 D HN 0.363 nan 8.370 nan 0.000 0.525 197 L N 1.092 122.359 121.223 0.074 0.000 2.189 197 L HA -0.141 4.199 4.340 -0.001 0.000 0.214 197 L C 1.202 178.071 176.870 -0.003 0.000 1.097 197 L CA 1.013 55.862 54.840 0.016 0.000 0.764 197 L CB -0.125 41.927 42.059 -0.011 0.000 0.900 197 L HN 0.423 nan 8.230 nan 0.000 0.436 198 D N 0.065 120.478 120.400 0.021 0.000 2.263 198 D HA -0.147 4.493 4.640 -0.001 0.000 0.208 198 D C 2.123 178.440 176.300 0.029 0.000 0.971 198 D CA 1.035 55.045 54.000 0.017 0.000 0.867 198 D CB -0.058 40.756 40.800 0.024 0.000 0.929 198 D HN 0.339 nan 8.370 nan 0.000 0.492 199 R N 0.055 120.593 120.500 0.065 0.000 2.297 199 R HA 0.113 4.453 4.340 -0.001 0.000 0.197 199 R C 0.342 176.687 176.300 0.076 0.000 0.943 199 R CA -0.142 56.021 56.100 0.105 0.000 1.038 199 R CB 0.525 30.928 30.300 0.172 0.000 0.957 199 R HN -0.029 nan 8.270 nan 0.000 0.484 200 V N 1.843 121.740 119.914 -0.029 0.000 2.694 200 V HA -0.045 4.075 4.120 -0.001 0.000 0.306 200 V C 0.405 176.423 176.094 -0.127 0.000 1.054 200 V CA 0.374 62.562 62.300 -0.186 0.000 1.161 200 V CB 1.413 33.038 31.823 -0.330 0.000 0.916 200 V HN -0.072 nan 8.190 nan 0.000 0.490 201 V N 4.439 124.275 119.914 -0.129 0.000 2.304 201 V HA 0.148 4.268 4.120 -0.001 0.000 0.269 201 V C 0.408 176.445 176.094 -0.096 0.000 1.036 201 V CA -0.448 61.800 62.300 -0.087 0.000 0.840 201 V CB 1.154 32.929 31.823 -0.079 0.000 1.036 201 V HN 0.940 nan 8.190 nan 0.000 0.466 202 D N 4.737 125.074 120.400 -0.105 0.000 2.540 202 D HA 0.044 4.683 4.640 -0.001 0.000 0.237 202 D C 0.396 176.641 176.300 -0.091 0.000 1.181 202 D CA 0.086 54.004 54.000 -0.137 0.000 1.119 202 D CB -0.296 40.450 40.800 -0.088 0.000 1.119 202 D HN 0.801 nan 8.370 nan 0.000 0.498 203 H N 0.166 119.211 119.070 -0.043 0.000 2.544 203 H HA 0.694 5.249 4.556 -0.001 0.000 0.342 203 H C -2.481 172.831 175.328 -0.027 0.000 1.185 203 H CA -2.210 53.818 56.048 -0.033 0.000 1.264 203 H CB 0.111 29.855 29.762 -0.030 0.000 1.607 203 H HN -0.017 nan 8.280 nan 0.000 0.550 204 P HA 0.195 nan 4.420 nan 0.000 0.274 204 P C -2.549 174.849 177.300 0.163 0.000 1.237 204 P CA -1.306 61.847 63.100 0.088 0.000 0.793 204 P CB 0.169 31.894 31.700 0.041 0.000 0.977 205 P HA -0.006 nan 4.420 nan 0.000 0.267 205 P C -0.354 176.956 177.300 0.017 0.000 1.195 205 P CA 0.563 63.692 63.100 0.048 0.000 0.773 205 P CB 0.085 31.775 31.700 -0.017 0.000 0.837 206 A N 2.013 124.839 122.820 0.009 0.000 2.331 206 A HA 0.560 4.880 4.320 -0.001 0.000 0.283 206 A C 0.154 177.561 177.584 -0.296 0.000 1.142 206 A CA -0.037 51.895 52.037 -0.175 0.000 0.812 206 A CB -0.059 18.904 19.000 -0.062 0.000 1.074 206 A HN 0.562 nan 8.150 nan 0.000 0.497 207 T N -0.048 114.190 114.554 -0.527 0.000 2.812 207 T HA 0.727 5.076 4.350 -0.001 0.000 0.282 207 T C -0.742 173.568 174.700 -0.651 0.000 0.990 207 T CA -0.365 61.493 62.100 -0.402 0.000 0.960 207 T CB 0.343 69.072 68.868 -0.232 0.000 0.948 207 T HN 0.288 nan 8.240 nan 0.000 0.438 208 F N 2.599 122.487 119.950 -0.104 0.000 2.561 208 F HA 0.663 5.190 4.527 -0.000 0.000 0.321 208 F C -1.761 173.922 175.800 -0.195 0.000 1.065 208 F CA -2.219 55.688 58.000 -0.155 0.000 0.934 208 F CB 1.310 40.216 39.000 -0.157 0.000 1.215 208 F HN 0.465 nan 8.300 nan 0.000 0.471 209 P HA 0.143 nan 4.420 nan 0.000 0.273 209 P C -2.431 174.728 177.300 -0.235 0.000 1.250 209 P CA -1.253 61.688 63.100 -0.266 0.000 0.793 209 P CB 0.200 31.520 31.700 -0.634 0.000 1.011 210 P HA 0.056 nan 4.420 nan 0.000 0.269 210 P C -0.859 176.527 177.300 0.144 0.000 1.601 210 P CA 0.372 63.500 63.100 0.047 0.000 0.831 210 P CB -0.889 30.874 31.700 0.104 0.000 1.688 211 Y N -3.233 117.085 120.300 0.030 0.000 2.689 211 Y HA 0.603 5.152 4.550 -0.000 0.000 0.333 211 Y C -1.268 174.626 175.900 -0.009 0.000 1.208 211 Y CA -1.513 56.600 58.100 0.021 0.000 1.055 211 Y CB 0.418 38.892 38.460 0.022 0.000 1.304 211 Y HN -0.290 nan 8.280 nan 0.000 0.455 212 D N 1.093 121.608 120.400 0.192 0.000 2.252 212 D HA 0.606 5.246 4.640 -0.001 0.000 0.245 212 D C -1.207 175.096 176.300 0.004 0.000 1.009 212 D CA -0.471 53.520 54.000 -0.015 0.000 0.870 212 D CB 3.055 43.859 40.800 0.006 0.000 1.251 212 D HN 0.415 nan 8.370 nan 0.000 0.460 213 V N 2.162 121.899 119.914 -0.295 0.000 2.604 213 V HA 0.506 4.625 4.120 -0.001 0.000 0.305 213 V C -0.945 174.800 176.094 -0.582 0.000 1.043 213 V CA -0.687 61.489 62.300 -0.207 0.000 0.888 213 V CB 1.551 33.349 31.823 -0.041 0.000 0.995 213 V HN 0.393 nan 8.190 nan 0.000 0.429 214 F N 2.723 122.699 119.950 0.043 0.000 2.561 214 F HA 0.664 5.191 4.527 -0.000 0.000 0.313 214 F C -1.913 173.895 175.800 0.013 0.000 1.126 214 F CA -1.890 56.123 58.000 0.022 0.000 0.918 214 F CB 1.246 40.265 39.000 0.032 0.000 1.199 214 F HN 0.362 nan 8.300 nan 0.000 0.444 215 P HA 0.258 nan 4.420 nan 0.000 0.269 215 P C -0.842 176.444 177.300 -0.023 0.000 1.209 215 P CA -0.613 62.557 63.100 0.118 0.000 0.776 215 P CB 0.387 32.119 31.700 0.053 0.000 0.876 216 V N -0.825 119.043 119.914 -0.076 0.000 2.673 216 V HA 0.077 4.196 4.120 -0.001 0.000 0.303 216 V C 0.335 176.276 176.094 -0.255 0.000 1.046 216 V CA -0.311 61.847 62.300 -0.236 0.000 1.126 216 V CB 0.487 32.163 31.823 -0.245 0.000 0.934 216 V HN 0.499 nan 8.190 nan 0.000 0.487 217 D N 5.739 126.004 120.400 -0.225 0.000 2.411 217 D HA 0.341 4.980 4.640 -0.001 0.000 0.225 217 D C -1.652 174.513 176.300 -0.224 0.000 1.156 217 D CA -1.971 51.923 54.000 -0.177 0.000 0.874 217 D CB 1.907 42.650 40.800 -0.095 0.000 1.034 217 D HN 0.409 nan 8.370 nan 0.000 0.502 218 P HA -0.128 nan 4.420 nan 0.000 0.217 218 P C 0.946 178.206 177.300 -0.066 0.000 1.148 218 P CA 0.968 63.900 63.100 -0.279 0.000 0.828 218 P CB 0.271 31.845 31.700 -0.210 0.000 0.783 219 A N -0.246 122.538 122.820 -0.060 0.000 2.121 219 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 219 A C 1.918 179.495 177.584 -0.011 0.000 1.154 219 A CA 0.985 53.007 52.037 -0.026 0.000 0.679 219 A CB -0.781 18.201 19.000 -0.031 0.000 0.795 219 A HN 0.171 nan 8.150 nan 0.000 0.458 220 R N -0.455 120.050 120.500 0.009 0.000 2.334 220 R HA 0.101 4.441 4.340 -0.001 0.000 0.220 220 R C -0.510 175.874 176.300 0.139 0.000 0.917 220 R CA 0.318 56.442 56.100 0.041 0.000 1.073 220 R CB 0.075 30.430 30.300 0.092 0.000 1.056 220 R HN 0.275 nan 8.270 nan 0.000 0.506 221 T N 2.053 116.703 114.554 0.159 0.000 2.841 221 T HA 0.309 4.659 4.350 -0.001 0.000 0.283 221 T C -2.578 172.205 174.700 0.138 0.000 1.000 221 T CA -1.708 60.543 62.100 0.252 0.000 0.977 221 T CB 2.321 71.415 68.868 0.377 0.000 0.979 221 T HN -0.184 nan 8.240 nan 0.000 0.446 222 P HA 0.113 nan 4.420 nan 0.000 0.262 222 P C 0.669 178.012 177.300 0.072 0.000 1.182 222 P CA -0.014 63.023 63.100 -0.105 0.000 0.761 222 P CB 0.353 31.792 31.700 -0.435 0.000 0.795 223 A N 7.732 130.588 122.820 0.060 0.000 1.915 223 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 223 A C -0.113 177.654 177.584 0.306 0.000 1.198 223 A CA 1.929 54.069 52.037 0.171 0.000 0.647 223 A CB -2.420 16.648 19.000 0.112 0.000 0.825 223 A HN 0.547 nan 8.150 nan 0.000 0.456 224 P HA 0.008 nan 4.420 nan 0.000 0.226 224 P C 1.180 178.613 177.300 0.221 0.000 1.153 224 P CA 1.757 65.032 63.100 0.292 0.000 0.777 224 P CB -0.189 31.503 31.700 -0.014 0.000 0.794 225 G N -0.655 108.239 108.800 0.157 0.000 2.254 225 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.225 225 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.225 225 G C 0.440 175.380 174.900 0.066 0.000 1.003 225 G CA 0.322 45.334 45.100 -0.147 0.000 0.622 225 G HN 0.611 nan 8.290 nan 0.000 0.507 226 T N -0.157 114.500 114.554 0.173 0.000 2.868 226 T HA 0.677 5.027 4.350 -0.001 0.000 0.292 226 T C 1.501 176.399 174.700 0.331 0.000 1.028 226 T CA 0.055 62.314 62.100 0.265 0.000 1.059 226 T CB 1.731 70.804 68.868 0.341 0.000 0.991 226 T HN 0.277 nan 8.240 nan 0.000 0.531 227 L N 0.642 122.056 121.223 0.319 0.000 2.556 227 L HA 0.242 4.581 4.340 -0.001 0.000 0.226 227 L C 1.036 178.103 176.870 0.329 0.000 1.089 227 L CA -0.092 54.937 54.840 0.314 0.000 0.864 227 L CB 0.128 42.350 42.059 0.270 0.000 1.067 227 L HN 0.920 nan 8.230 nan 0.000 0.477 228 S N -1.959 113.884 115.700 0.239 0.000 2.541 228 S HA 0.370 4.840 4.470 -0.001 0.000 0.271 228 S C -0.544 173.974 174.600 -0.136 0.000 1.133 228 S CA -0.634 57.601 58.200 0.058 0.000 0.876 228 S CB 2.115 65.352 63.200 0.062 0.000 1.105 228 S HN -0.033 nan 8.310 nan 0.000 0.470 229 S N 0.777 116.280 115.700 -0.329 0.000 2.549 229 S HA 0.524 4.993 4.470 -0.001 0.000 0.279 229 S C 0.785 175.297 174.600 -0.146 0.000 1.321 229 S CA -0.034 57.963 58.200 -0.338 0.000 1.054 229 S CB 0.378 63.376 63.200 -0.337 0.000 0.899 229 S HN 1.453 nan 8.310 nan 0.000 0.497 230 A N 4.512 127.228 122.820 -0.173 0.000 2.545 230 A HA 0.296 4.616 4.320 -0.001 0.000 0.277 230 A C 1.580 179.080 177.584 -0.141 0.000 1.301 230 A CA -0.299 51.671 52.037 -0.111 0.000 0.935 230 A CB -0.251 18.700 19.000 -0.083 0.000 1.093 230 A HN 0.933 nan 8.150 nan 0.000 0.519 231 K N 0.501 120.815 120.400 -0.144 0.000 2.211 231 K HA -0.147 4.173 4.320 -0.001 0.000 0.204 231 K C 1.409 177.961 176.600 -0.080 0.000 1.047 231 K CA 1.817 58.034 56.287 -0.117 0.000 0.935 231 K CB -0.081 32.357 32.500 -0.103 0.000 0.728 231 K HN 0.518 nan 8.250 nan 0.000 0.452 232 T N -2.145 112.367 114.554 -0.069 0.000 3.244 232 T HA 0.418 4.768 4.350 -0.001 0.000 0.254 232 T C 0.205 174.857 174.700 -0.079 0.000 1.024 232 T CA -0.334 61.727 62.100 -0.066 0.000 0.920 232 T CB 0.384 69.216 68.868 -0.060 0.000 1.042 232 T HN 0.203 nan 8.240 nan 0.000 0.572 233 A N 1.558 124.338 122.820 -0.067 0.000 2.332 233 A HA 0.756 5.075 4.320 -0.001 0.000 0.258 233 A C 0.527 178.077 177.584 -0.056 0.000 1.087 233 A CA -0.285 51.715 52.037 -0.061 0.000 0.802 233 A CB 0.449 19.436 19.000 -0.021 0.000 1.042 233 A HN 1.146 nan 8.150 nan 0.000 0.489 234 S N -0.171 115.493 115.700 -0.060 0.000 2.567 234 S HA 0.417 4.887 4.470 -0.001 0.000 0.270 234 S C 0.442 175.010 174.600 -0.053 0.000 1.152 234 S CA -0.251 57.918 58.200 -0.051 0.000 0.835 234 S CB 1.122 64.287 63.200 -0.057 0.000 1.115 234 S HN 0.904 nan 8.310 nan 0.000 0.459 235 R N 0.500 120.975 120.500 -0.043 0.000 2.096 235 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 235 R C 1.234 177.502 176.300 -0.054 0.000 1.127 235 R CA 2.110 58.183 56.100 -0.046 0.000 0.968 235 R CB -0.469 29.808 30.300 -0.039 0.000 0.861 235 R HN 0.764 nan 8.270 nan 0.000 0.440 236 E N 0.800 120.969 120.200 -0.052 0.000 2.058 236 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 236 E C 1.902 178.464 176.600 -0.063 0.000 0.997 236 E CA 1.703 58.072 56.400 -0.051 0.000 0.801 236 E CB -0.031 29.641 29.700 -0.047 0.000 0.746 236 E HN 0.350 nan 8.360 nan 0.000 0.450 237 K N -0.277 120.075 120.400 -0.081 0.000 2.097 237 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 237 K C 2.230 178.763 176.600 -0.113 0.000 1.049 237 K CA 1.150 57.374 56.287 -0.106 0.000 0.933 237 K CB -0.415 31.999 32.500 -0.143 0.000 0.717 237 K HN 0.237 nan 8.250 nan 0.000 0.442 238 G N 2.011 110.748 108.800 -0.105 0.000 2.446 238 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 238 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 238 G C 1.304 176.151 174.900 -0.088 0.000 1.168 238 G CA 0.700 45.734 45.100 -0.111 0.000 0.771 238 G HN 0.202 nan 8.290 nan 0.000 0.551 239 E N 0.192 120.352 120.200 -0.067 0.000 2.077 239 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 239 E C 2.474 179.052 176.600 -0.036 0.000 0.989 239 E CA 0.631 57.000 56.400 -0.050 0.000 0.800 239 E CB -0.570 29.105 29.700 -0.043 0.000 0.746 239 E HN 0.396 nan 8.360 nan 0.000 0.452 240 L N 1.199 122.399 121.223 -0.037 0.000 1.961 240 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 240 L C 2.351 179.227 176.870 0.010 0.000 1.072 240 L CA 1.531 56.363 54.840 -0.013 0.000 0.749 240 L CB -0.650 41.398 42.059 -0.020 0.000 0.889 240 L HN 0.038 nan 8.230 nan 0.000 0.432 241 I N -1.047 119.515 120.570 -0.013 0.000 2.151 241 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 241 I C 2.450 178.602 176.117 0.059 0.000 1.080 241 I CA 1.457 62.777 61.300 0.032 0.000 1.339 241 I CB -0.576 37.332 38.000 -0.154 0.000 1.039 241 I HN 0.353 nan 8.210 nan 0.000 0.409 242 L N 1.114 122.333 121.223 -0.007 0.000 1.990 242 L HA -0.261 4.078 4.340 -0.001 0.000 0.213 242 L C 2.508 179.384 176.870 0.010 0.000 1.072 242 L CA 2.107 56.941 54.840 -0.009 0.000 0.755 242 L CB -0.665 41.367 42.059 -0.044 0.000 0.889 242 L HN 0.174 nan 8.230 nan 0.000 0.432 243 E N -1.001 119.205 120.200 0.010 0.000 2.106 243 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 243 E C 2.069 178.696 176.600 0.044 0.000 0.984 243 E CA 1.471 57.880 56.400 0.015 0.000 0.806 243 E CB -0.314 29.392 29.700 0.010 0.000 0.750 243 E HN 0.361 nan 8.360 nan 0.000 0.458 244 V N -0.196 119.764 119.914 0.077 0.000 2.261 244 V HA -0.362 3.757 4.120 -0.001 0.000 0.246 244 V C 2.538 178.719 176.094 0.145 0.000 1.047 244 V CA 1.886 64.261 62.300 0.124 0.000 1.015 244 V CB -0.677 31.247 31.823 0.168 0.000 0.642 244 V HN 0.453 nan 8.190 nan 0.000 0.446 245 C N -0.593 118.797 119.300 0.151 0.000 2.436 245 C HA -0.114 4.346 4.460 -0.001 0.000 0.277 245 C C 2.765 177.720 174.990 -0.058 0.000 1.241 245 C CA 0.878 59.957 59.018 0.101 0.000 1.721 245 C CB -0.927 26.915 27.740 0.170 0.000 2.043 245 C HN 0.440 nan 8.230 nan 0.000 0.472 246 V N 0.584 120.478 119.914 -0.033 0.000 2.282 246 V HA -0.318 3.801 4.120 -0.001 0.000 0.249 246 V C 2.513 178.573 176.094 -0.056 0.000 1.057 246 V CA 2.077 64.339 62.300 -0.063 0.000 1.032 246 V CB -0.879 30.920 31.823 -0.040 0.000 0.645 246 V HN 0.627 nan 8.190 nan 0.000 0.447 247 Q N -0.255 119.541 119.800 -0.007 0.000 2.046 247 Q HA -0.118 4.222 4.340 -0.001 0.000 0.200 247 Q C 2.433 178.456 176.000 0.038 0.000 0.975 247 Q CA 1.653 57.467 55.803 0.018 0.000 0.836 247 Q CB -0.578 28.186 28.738 0.043 0.000 0.896 247 Q HN 0.726 nan 8.270 nan 0.000 0.428 248 G N 1.094 109.945 108.800 0.085 0.000 2.446 248 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 248 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 248 G C 1.411 176.349 174.900 0.064 0.000 1.168 248 G CA 0.740 45.985 45.100 0.241 0.000 0.771 248 G HN 0.229 nan 8.290 nan 0.000 0.551 249 I N 1.273 121.572 120.570 -0.451 0.000 2.315 249 I HA -0.092 4.077 4.170 -0.001 0.000 0.248 249 I C 3.271 179.297 176.117 -0.152 0.000 1.117 249 I CA 0.796 61.757 61.300 -0.564 0.000 1.404 249 I CB -0.212 37.402 38.000 -0.644 0.000 1.071 249 I HN 0.237 nan 8.210 nan 0.000 0.419 250 A N 0.737 123.502 122.820 -0.092 0.000 1.877 250 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 250 A C 1.962 179.556 177.584 0.016 0.000 1.186 250 A CA 2.101 54.121 52.037 -0.028 0.000 0.620 250 A CB -0.562 18.423 19.000 -0.025 0.000 0.822 250 A HN 0.329 nan 8.150 nan 0.000 0.443 251 D N -0.035 120.387 120.400 0.038 0.000 2.144 251 D HA -0.004 4.635 4.640 -0.001 0.000 0.200 251 D C 2.256 178.599 176.300 0.071 0.000 0.978 251 D CA 1.401 55.436 54.000 0.057 0.000 0.833 251 D CB -0.473 40.371 40.800 0.072 0.000 0.961 251 D HN 0.412 nan 8.370 nan 0.000 0.470 252 A N 0.944 123.833 122.820 0.114 0.000 1.883 252 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 252 A C 2.371 179.993 177.584 0.062 0.000 1.186 252 A CA 1.044 53.160 52.037 0.131 0.000 0.624 252 A CB -0.779 18.395 19.000 0.290 0.000 0.822 252 A HN 0.205 nan 8.150 nan 0.000 0.444 253 I N -1.001 119.614 120.570 0.075 0.000 2.286 253 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 253 I C 2.755 178.943 176.117 0.118 0.000 1.115 253 I CA 1.227 62.603 61.300 0.126 0.000 1.392 253 I CB -0.362 37.732 38.000 0.157 0.000 1.065 253 I HN 0.303 nan 8.210 nan 0.000 0.418 254 R N 0.409 120.953 120.500 0.074 0.000 2.081 254 R HA -0.214 4.125 4.340 -0.001 0.000 0.235 254 R C 2.220 178.536 176.300 0.027 0.000 1.131 254 R CA 1.482 57.618 56.100 0.060 0.000 0.960 254 R CB -0.296 30.027 30.300 0.039 0.000 0.856 254 R HN 0.242 nan 8.270 nan 0.000 0.436 255 E N 0.845 121.046 120.200 0.001 0.000 2.107 255 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 255 E C 1.570 178.111 176.600 -0.098 0.000 0.982 255 E CA 1.220 57.601 56.400 -0.030 0.000 0.809 255 E CB 0.157 29.845 29.700 -0.020 0.000 0.756 255 E HN 0.162 nan 8.360 nan 0.000 0.459 256 E N -0.847 119.238 120.200 -0.191 0.000 2.230 256 E HA -0.016 4.334 4.350 -0.001 0.000 0.192 256 E C -0.169 176.057 176.600 -0.623 0.000 0.987 256 E CA 0.419 56.545 56.400 -0.456 0.000 0.841 256 E CB 0.127 29.424 29.700 -0.673 0.000 0.783 256 E HN 0.224 nan 8.360 nan 0.000 0.481 257 F N 1.965 121.908 119.950 -0.012 0.000 2.531 257 F HA 0.292 4.819 4.527 -0.001 0.000 0.333 257 F C -2.102 173.683 175.800 -0.026 0.000 1.292 257 F CA -2.710 55.274 58.000 -0.026 0.000 1.184 257 F CB 0.917 39.894 39.000 -0.037 0.000 1.426 257 F HN -0.201 nan 8.300 nan 0.000 0.559 258 P HA 0.271 nan 4.420 nan 0.000 0.277 258 P C -2.138 175.195 177.300 0.056 0.000 1.240 258 P CA -0.992 62.145 63.100 0.061 0.000 0.798 258 P CB 0.827 32.543 31.700 0.026 0.000 0.979 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.109 63.100 0.016 0.000 0.800 259 P CB 0.000 31.703 31.700 0.005 0.000 0.726