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 3a6h_1_D 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 YADFVKDPAV 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 0.000 176.618 176.600 0.030 0.000 0.988 3 K CA 0.000 56.298 56.287 0.019 0.000 0.838 3 K CB 0.000 32.515 32.500 0.026 0.000 1.064 4 S N 0.378 116.109 115.700 0.052 0.000 2.681 4 S HA 0.540 5.010 4.470 -0.001 0.000 0.299 4 S C 1.132 175.748 174.600 0.027 0.000 1.113 4 S CA 0.209 58.456 58.200 0.078 0.000 1.013 4 S CB 1.691 64.995 63.200 0.173 0.000 1.076 4 S HN 1.414 nan 8.310 nan 0.000 0.534 5 V N 0.578 120.449 119.914 -0.072 0.000 3.608 5 V HA 0.476 4.595 4.120 -0.001 0.000 0.269 5 V C 0.011 175.969 176.094 -0.227 0.000 1.245 5 V CA 0.081 62.268 62.300 -0.187 0.000 1.138 5 V CB -1.232 30.404 31.823 -0.312 0.000 0.841 5 V HN 0.615 nan 8.190 nan 0.000 0.451 6 F N 0.264 120.234 119.950 0.034 0.000 2.424 6 F HA 0.437 4.964 4.527 -0.001 0.000 0.356 6 F C 1.530 177.355 175.800 0.042 0.000 1.110 6 F CA -0.084 57.937 58.000 0.035 0.000 1.161 6 F CB 1.555 40.570 39.000 0.025 0.000 1.115 6 F HN -0.205 nan 8.300 nan 0.000 0.507 7 V N 3.512 123.550 119.914 0.206 0.000 2.392 7 V HA -0.283 3.836 4.120 -0.001 0.000 0.249 7 V C 2.328 178.473 176.094 0.086 0.000 1.059 7 V CA 2.366 64.742 62.300 0.126 0.000 1.051 7 V CB -1.079 30.772 31.823 0.046 0.000 0.658 7 V HN 1.074 nan 8.190 nan 0.000 0.455 8 G N -0.616 108.249 108.800 0.109 0.000 2.470 8 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.220 8 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.220 8 G C 1.274 176.210 174.900 0.061 0.000 1.121 8 G CA 0.587 45.722 45.100 0.058 0.000 0.766 8 G HN 0.625 nan 8.290 nan 0.000 0.553 9 E N -0.473 119.789 120.200 0.103 0.000 2.463 9 E HA 0.255 4.604 4.350 -0.001 0.000 0.193 9 E C 0.221 176.870 176.600 0.082 0.000 1.041 9 E CA -0.316 56.135 56.400 0.085 0.000 0.879 9 E CB 0.355 30.121 29.700 0.109 0.000 0.997 9 E HN 0.338 nan 8.360 nan 0.000 0.478 10 L N 0.950 122.227 121.223 0.089 0.000 2.352 10 L HA 0.323 4.662 4.340 -0.001 0.000 0.269 10 L C 0.829 177.747 176.870 0.080 0.000 1.034 10 L CA -0.932 53.959 54.840 0.085 0.000 0.806 10 L CB 1.374 43.505 42.059 0.120 0.000 1.244 10 L HN -0.026 nan 8.230 nan 0.000 0.447 11 T N -3.277 111.312 114.554 0.059 0.000 2.849 11 T HA 0.065 4.414 4.350 -0.001 0.000 0.284 11 T C 1.173 175.940 174.700 0.111 0.000 1.004 11 T CA -0.661 61.474 62.100 0.058 0.000 1.021 11 T CB 0.908 69.752 68.868 -0.041 0.000 1.013 11 T HN 0.808 nan 8.240 nan 0.000 0.527 12 W N 0.927 122.246 121.300 0.032 0.000 2.425 12 W HA 0.005 4.665 4.660 -0.001 0.000 0.277 12 W C 0.968 177.534 176.519 0.079 0.000 1.231 12 W CA 0.409 57.785 57.345 0.052 0.000 1.248 12 W CB -0.793 28.673 29.460 0.011 0.000 1.117 12 W HN 0.482 nan 8.180 nan 0.000 0.568 13 K N 1.458 121.485 120.400 -0.621 0.000 2.057 13 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 13 K C 1.841 178.296 176.600 -0.241 0.000 1.050 13 K CA 1.771 57.660 56.287 -0.663 0.000 0.935 13 K CB -0.632 31.444 32.500 -0.706 0.000 0.715 13 K HN 0.388 nan 8.250 nan 0.000 0.439 14 E N -0.076 120.050 120.200 -0.124 0.000 2.031 14 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 14 E C 2.063 178.675 176.600 0.020 0.000 0.994 14 E CA 1.154 57.529 56.400 -0.041 0.000 0.800 14 E CB -0.391 29.309 29.700 0.000 0.000 0.752 14 E HN 0.270 nan 8.360 nan 0.000 0.447 15 Y N 2.125 122.412 120.300 -0.023 0.000 2.128 15 Y HA -0.271 4.278 4.550 -0.001 0.000 0.284 15 Y C 2.287 178.189 175.900 0.004 0.000 1.154 15 Y CA 2.086 60.191 58.100 0.007 0.000 1.149 15 Y CB -0.148 38.334 38.460 0.037 0.000 0.976 15 Y HN 0.016 nan 8.280 nan 0.000 0.505 16 E N -0.089 120.120 120.200 0.014 0.000 2.085 16 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 16 E C 2.263 178.785 176.600 -0.130 0.000 0.994 16 E CA 1.156 57.522 56.400 -0.057 0.000 0.801 16 E CB -0.339 29.414 29.700 0.089 0.000 0.743 16 E HN 0.586 nan 8.360 nan 0.000 0.453 17 A N 1.295 124.046 122.820 -0.116 0.000 1.902 17 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 17 A C 2.140 179.651 177.584 -0.122 0.000 1.181 17 A CA 1.105 53.078 52.037 -0.107 0.000 0.623 17 A CB -0.363 18.580 19.000 -0.095 0.000 0.818 17 A HN 0.108 nan 8.150 nan 0.000 0.443 18 R N -0.348 120.061 120.500 -0.151 0.000 2.073 18 R HA -0.079 4.260 4.340 -0.001 0.000 0.234 18 R C 2.122 178.303 176.300 -0.198 0.000 1.134 18 R CA 1.492 57.498 56.100 -0.157 0.000 0.952 18 R CB -1.392 28.819 30.300 -0.148 0.000 0.850 18 R HN 0.426 nan 8.270 nan 0.000 0.433 19 V N 1.405 121.135 119.914 -0.307 0.000 2.407 19 V HA -0.177 3.942 4.120 -0.001 0.000 0.248 19 V C 2.451 178.456 176.094 -0.149 0.000 1.055 19 V CA 1.649 63.790 62.300 -0.265 0.000 1.049 19 V CB -0.898 30.715 31.823 -0.350 0.000 0.662 19 V HN 0.304 nan 8.190 nan 0.000 0.455 20 A N 0.147 122.893 122.820 -0.124 0.000 2.131 20 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 20 A C 2.378 179.923 177.584 -0.066 0.000 1.158 20 A CA 1.674 53.667 52.037 -0.074 0.000 0.665 20 A CB -0.589 18.375 19.000 -0.060 0.000 0.795 20 A HN 0.588 nan 8.150 nan 0.000 0.460 21 A N -1.642 121.129 122.820 -0.081 0.000 2.024 21 A HA 0.250 4.569 4.320 -0.001 0.000 0.220 21 A C 2.259 179.808 177.584 -0.058 0.000 1.164 21 A CA 1.753 53.750 52.037 -0.066 0.000 0.643 21 A CB -0.902 18.054 19.000 -0.073 0.000 0.806 21 A HN 1.893 nan 8.150 nan 0.000 0.451 22 G N -0.658 108.101 108.800 -0.067 0.000 2.217 22 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.246 22 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.246 22 G C 0.169 175.028 174.900 -0.068 0.000 0.990 22 G CA 0.998 46.063 45.100 -0.058 0.000 0.627 22 G HN 1.119 nan 8.290 nan 0.000 0.522 23 D N -0.752 119.601 120.400 -0.079 0.000 2.712 23 D HA 0.313 4.952 4.640 -0.001 0.000 0.300 23 D C 0.491 176.718 176.300 -0.122 0.000 1.521 23 D CA 0.134 54.082 54.000 -0.087 0.000 0.790 23 D CB -0.856 39.916 40.800 -0.047 0.000 1.155 23 D HN 0.498 nan 8.370 nan 0.000 0.456 24 C N 1.317 120.532 119.300 -0.143 0.000 2.629 24 C HA 0.487 4.946 4.460 -0.001 0.000 0.410 24 C C 0.376 175.235 174.990 -0.218 0.000 1.339 24 C CA -0.142 58.783 59.018 -0.154 0.000 1.810 24 C CB -0.527 27.120 27.740 -0.154 0.000 2.549 24 C HN 0.229 nan 8.230 nan 0.000 0.589 25 V N 8.454 128.241 119.914 -0.212 0.000 2.439 25 V HA 0.409 4.528 4.120 -0.001 0.000 0.282 25 V C 0.298 176.291 176.094 -0.168 0.000 1.039 25 V CA -0.212 61.909 62.300 -0.298 0.000 0.913 25 V CB 1.300 32.974 31.823 -0.247 0.000 0.983 25 V HN 0.748 nan 8.190 nan 0.000 0.460 26 L N 5.473 126.600 121.223 -0.159 0.000 2.334 26 L HA 0.680 5.019 4.340 -0.001 0.000 0.273 26 L C -0.370 176.496 176.870 -0.005 0.000 1.013 26 L CA -0.520 54.303 54.840 -0.028 0.000 0.816 26 L CB 1.891 43.978 42.059 0.047 0.000 1.278 26 L HN 0.483 nan 8.230 nan 0.000 0.431 27 M N 3.983 123.602 119.600 0.031 0.000 2.326 27 M HA 0.445 4.925 4.480 -0.001 0.000 0.306 27 M C -1.400 174.948 176.300 0.079 0.000 1.054 27 M CA -0.638 54.693 55.300 0.051 0.000 0.922 27 M CB 2.819 35.433 32.600 0.024 0.000 1.632 27 M HN 0.280 nan 8.290 nan 0.000 0.436 28 L N 5.766 127.048 121.223 0.098 0.000 2.345 28 L HA 0.648 4.987 4.340 -0.001 0.000 0.274 28 L C -2.730 174.209 176.870 0.116 0.000 0.999 28 L CA -1.496 53.410 54.840 0.109 0.000 0.849 28 L CB 1.511 43.637 42.059 0.111 0.000 1.220 28 L HN 0.299 nan 8.230 nan 0.000 0.422 29 P HA 0.302 nan 4.420 nan 0.000 0.280 29 P C -1.276 176.098 177.300 0.124 0.000 1.244 29 P CA -0.238 62.938 63.100 0.126 0.000 0.784 29 P CB 1.379 33.153 31.700 0.122 0.000 0.913 30 V N 3.451 123.451 119.914 0.143 0.000 2.376 30 V HA 0.633 4.752 4.120 -0.001 0.000 0.287 30 V C 0.751 176.945 176.094 0.165 0.000 1.015 30 V CA -0.079 62.307 62.300 0.143 0.000 0.834 30 V CB 1.094 33.008 31.823 0.151 0.000 1.001 30 V HN 0.779 nan 8.190 nan 0.000 0.428 31 G N 3.019 111.893 108.800 0.122 0.000 3.247 31 G HA2 0.978 4.937 3.960 -0.001 0.000 0.163 31 G HA3 0.978 4.937 3.960 -0.001 0.000 0.163 31 G C -0.475 174.444 174.900 0.032 0.000 1.206 31 G CA -0.103 45.063 45.100 0.110 0.000 0.918 31 G HN 1.266 nan 8.290 nan 0.000 0.625 32 A N -2.018 120.752 122.820 -0.083 0.000 2.522 32 A HA 0.545 4.865 4.320 -0.001 0.000 0.291 32 A C -2.255 175.207 177.584 -0.203 0.000 1.039 32 A CA -0.467 51.441 52.037 -0.215 0.000 0.643 32 A CB 1.082 19.731 19.000 -0.585 0.000 1.310 32 A HN 1.482 nan 8.150 nan 0.000 0.436 33 L N 1.054 122.154 121.223 -0.206 0.000 2.301 33 L HA 0.780 5.119 4.340 -0.001 0.000 0.278 33 L C -0.215 176.626 176.870 -0.049 0.000 1.022 33 L CA 0.299 55.050 54.840 -0.148 0.000 0.854 33 L CB 0.689 42.631 42.059 -0.196 0.000 1.226 33 L HN 0.777 nan 8.230 nan 0.000 0.429 34 E N 2.270 122.491 120.200 0.035 0.000 2.366 34 E HA 0.350 4.699 4.350 -0.001 0.000 0.278 34 E C -1.319 175.383 176.600 0.169 0.000 0.923 34 E CA -0.863 55.581 56.400 0.072 0.000 0.761 34 E CB 1.605 31.335 29.700 0.050 0.000 1.231 34 E HN 0.644 nan 8.360 nan 0.000 0.443 35 Q N 1.879 121.700 119.800 0.035 0.000 2.330 35 Q HA 0.106 4.446 4.340 -0.001 0.000 0.279 35 Q C -1.005 174.963 176.000 -0.055 0.000 1.024 35 Q CA 0.790 56.592 55.803 -0.002 0.000 0.900 35 Q CB 0.431 29.073 28.738 -0.160 0.000 1.221 35 Q HN 0.478 nan 8.270 nan 0.000 0.396 36 H N 1.921 120.945 119.070 -0.076 0.000 2.624 36 H HA 0.499 5.054 4.556 -0.001 0.000 0.233 36 H C 0.203 175.419 175.328 -0.187 0.000 1.376 36 H CA 0.399 56.330 56.048 -0.195 0.000 1.137 36 H CB 0.640 30.273 29.762 -0.213 0.000 1.867 36 H HN 1.114 nan 8.280 nan 0.000 0.547 37 G N -0.112 108.680 108.800 -0.013 0.000 2.741 37 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.222 37 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.222 37 G C 0.334 175.402 174.900 0.280 0.000 1.364 37 G CA -0.113 45.075 45.100 0.147 0.000 0.866 37 G HN 0.498 nan 8.290 nan 0.000 0.555 38 H N 0.484 119.667 119.070 0.188 0.000 2.502 38 H HA 0.032 4.587 4.556 -0.001 0.000 0.283 38 H C 2.233 177.651 175.328 0.150 0.000 1.015 38 H CA 2.039 58.176 56.048 0.149 0.000 1.298 38 H CB -0.090 29.762 29.762 0.150 0.000 1.411 38 H HN 0.737 nan 8.280 nan 0.000 0.556 39 H N -1.765 117.403 119.070 0.162 0.000 2.563 39 H HA 0.260 4.815 4.556 -0.001 0.000 0.264 39 H C 0.216 175.584 175.328 0.066 0.000 0.957 39 H CA 0.051 56.156 56.048 0.096 0.000 1.173 39 H CB 0.384 30.188 29.762 0.070 0.000 1.420 39 H HN 0.156 nan 8.280 nan 0.000 0.551 40 M N 1.076 120.458 119.600 -0.364 0.000 2.619 40 M HA 0.314 4.793 4.480 -0.001 0.000 0.297 40 M C 0.055 176.277 176.300 -0.130 0.000 1.229 40 M CA -1.079 54.065 55.300 -0.259 0.000 0.860 40 M CB 3.066 35.443 32.600 -0.372 0.000 1.741 40 M HN 0.187 nan 8.290 nan 0.000 0.462 41 C N 0.010 119.241 119.300 -0.114 0.000 2.705 41 C HA 0.316 4.775 4.460 -0.001 0.000 0.348 41 C C 1.371 176.304 174.990 -0.094 0.000 1.386 41 C CA -0.518 58.445 59.018 -0.091 0.000 2.361 41 C CB -0.053 27.622 27.740 -0.109 0.000 2.486 41 C HN 1.016 nan 8.230 nan 0.000 0.728 42 M N 1.619 121.184 119.600 -0.058 0.000 2.495 42 M HA 0.044 4.523 4.480 -0.001 0.000 0.237 42 M C 1.541 177.797 176.300 -0.074 0.000 1.131 42 M CA 0.636 55.933 55.300 -0.005 0.000 1.032 42 M CB -0.731 31.880 32.600 0.018 0.000 1.513 42 M HN 0.932 nan 8.290 nan 0.000 0.488 43 N N -0.191 118.417 118.700 -0.153 0.000 2.276 43 N HA 0.049 4.789 4.740 -0.001 0.000 0.212 43 N C 0.990 176.371 175.510 -0.216 0.000 1.127 43 N CA -0.262 52.679 53.050 -0.182 0.000 0.834 43 N CB 0.254 38.624 38.487 -0.195 0.000 1.014 43 N HN 0.001 nan 8.380 nan 0.000 0.491 44 V N 1.729 121.455 119.914 -0.313 0.000 2.278 44 V HA -0.307 3.813 4.120 -0.001 0.000 0.251 44 V C 1.620 177.636 176.094 -0.130 0.000 1.062 44 V CA 2.070 64.174 62.300 -0.327 0.000 1.038 44 V CB -0.512 30.894 31.823 -0.695 0.000 0.646 44 V HN 0.386 nan 8.190 nan 0.000 0.447 45 D N -0.698 119.671 120.400 -0.052 0.000 2.309 45 D HA -0.098 4.542 4.640 -0.001 0.000 0.212 45 D C 1.849 178.207 176.300 0.095 0.000 0.968 45 D CA 0.921 55.001 54.000 0.134 0.000 0.882 45 D CB -0.006 40.916 40.800 0.204 0.000 0.918 45 D HN 0.393 nan 8.370 nan 0.000 0.503 46 V N 0.009 119.918 119.914 -0.007 0.000 2.581 46 V HA -0.029 4.090 4.120 -0.001 0.000 0.240 46 V C 2.503 178.583 176.094 -0.023 0.000 1.054 46 V CA 0.381 62.671 62.300 -0.018 0.000 1.076 46 V CB -0.171 31.600 31.823 -0.087 0.000 0.748 46 V HN 0.130 nan 8.190 nan 0.000 0.474 47 L N -0.243 120.922 121.223 -0.095 0.000 2.012 47 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 47 L C 2.445 179.328 176.870 0.023 0.000 1.073 47 L CA 1.708 56.477 54.840 -0.118 0.000 0.748 47 L CB -0.600 41.246 42.059 -0.355 0.000 0.891 47 L HN 0.306 nan 8.230 nan 0.000 0.431 48 L N -0.206 121.025 121.223 0.013 0.000 1.976 48 L HA -0.126 4.214 4.340 -0.001 0.000 0.209 48 L C -0.040 176.729 176.870 -0.169 0.000 1.071 48 L CA 1.360 56.169 54.840 -0.052 0.000 0.746 48 L CB -2.147 39.901 42.059 -0.018 0.000 0.890 48 L HN 0.241 nan 8.230 nan 0.000 0.432 49 P HA -0.122 nan 4.420 nan 0.000 0.218 49 P C 1.454 178.767 177.300 0.021 0.000 1.149 49 P CA 1.447 64.538 63.100 -0.015 0.000 0.817 49 P CB -0.107 31.710 31.700 0.194 0.000 0.785 50 T N 0.223 114.815 114.554 0.063 0.000 2.777 50 T HA -0.040 4.309 4.350 -0.001 0.000 0.266 50 T C 2.097 176.878 174.700 0.135 0.000 1.040 50 T CA 1.647 63.823 62.100 0.128 0.000 1.141 50 T CB -0.707 68.249 68.868 0.146 0.000 0.868 50 T HN 0.089 nan 8.240 nan 0.000 0.444 51 A N 0.897 123.778 122.820 0.101 0.000 1.930 51 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 51 A C 2.545 180.122 177.584 -0.011 0.000 1.175 51 A CA 1.115 53.202 52.037 0.084 0.000 0.627 51 A CB -0.849 18.205 19.000 0.091 0.000 0.815 51 A HN 0.358 nan 8.150 nan 0.000 0.443 52 V N -1.122 118.745 119.914 -0.077 0.000 2.358 52 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 52 V C 2.609 178.661 176.094 -0.069 0.000 1.047 52 V CA 1.861 64.096 62.300 -0.108 0.000 1.035 52 V CB -1.057 30.650 31.823 -0.193 0.000 0.658 52 V HN 0.699 nan 8.190 nan 0.000 0.452 53 C N -0.241 119.036 119.300 -0.040 0.000 2.429 53 C HA -0.166 4.293 4.460 -0.001 0.000 0.277 53 C C 2.837 177.767 174.990 -0.101 0.000 1.262 53 C CA 1.542 60.535 59.018 -0.042 0.000 1.733 53 C CB -0.826 26.915 27.740 0.001 0.000 2.010 53 C HN 0.606 nan 8.230 nan 0.000 0.483 54 K N 0.546 120.883 120.400 -0.105 0.000 2.020 54 K HA -0.205 4.114 4.320 -0.001 0.000 0.212 54 K C 2.253 178.767 176.600 -0.143 0.000 1.050 54 K CA 1.667 57.830 56.287 -0.206 0.000 0.929 54 K CB -0.202 32.266 32.500 -0.052 0.000 0.714 54 K HN 0.450 nan 8.250 nan 0.000 0.443 55 R N 0.028 120.478 120.500 -0.084 0.000 2.075 55 R HA -0.081 4.259 4.340 -0.001 0.000 0.232 55 R C 2.358 178.614 176.300 -0.074 0.000 1.126 55 R CA 1.381 57.438 56.100 -0.071 0.000 0.963 55 R CB -0.337 29.928 30.300 -0.059 0.000 0.858 55 R HN 0.058 nan 8.270 nan 0.000 0.435 56 V N 1.123 120.991 119.914 -0.077 0.000 2.295 56 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 56 V C 2.446 178.499 176.094 -0.068 0.000 1.049 56 V CA 2.022 64.280 62.300 -0.069 0.000 1.024 56 V CB -0.772 31.008 31.823 -0.072 0.000 0.648 56 V HN 0.432 nan 8.190 nan 0.000 0.447 57 A N -0.424 122.342 122.820 -0.091 0.000 1.908 57 A HA -0.284 4.035 4.320 -0.001 0.000 0.218 57 A C 2.169 179.697 177.584 -0.092 0.000 1.181 57 A CA 2.123 54.101 52.037 -0.100 0.000 0.627 57 A CB -0.531 18.375 19.000 -0.157 0.000 0.818 57 A HN 0.632 nan 8.150 nan 0.000 0.445 58 E N -1.005 119.135 120.200 -0.100 0.000 2.051 58 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 58 E C 2.332 178.900 176.600 -0.054 0.000 0.991 58 E CA 1.286 57.639 56.400 -0.077 0.000 0.799 58 E CB -0.159 29.498 29.700 -0.073 0.000 0.748 58 E HN 0.603 nan 8.360 nan 0.000 0.449 59 R N 1.015 121.485 120.500 -0.049 0.000 2.096 59 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 59 R C 2.206 178.488 176.300 -0.029 0.000 1.127 59 R CA 1.578 57.657 56.100 -0.036 0.000 0.968 59 R CB -0.136 30.143 30.300 -0.034 0.000 0.861 59 R HN 0.325 nan 8.270 nan 0.000 0.440 60 I N -3.891 116.661 120.570 -0.030 0.000 4.018 60 I HA 0.428 4.597 4.170 -0.001 0.000 0.337 60 I C 0.507 176.609 176.117 -0.025 0.000 1.327 60 I CA 0.326 61.614 61.300 -0.019 0.000 1.100 60 I CB 0.939 38.936 38.000 -0.006 0.000 1.025 60 I HN 0.223 nan 8.210 nan 0.000 0.396 61 G N 1.915 110.693 108.800 -0.037 0.000 2.212 61 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.255 61 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.255 61 G C 0.118 174.989 174.900 -0.049 0.000 1.062 61 G CA 0.127 45.203 45.100 -0.041 0.000 0.815 61 G HN 0.940 nan 8.290 nan 0.000 0.497 62 A N -0.933 121.853 122.820 -0.056 0.000 2.284 62 A HA 0.978 5.298 4.320 -0.001 0.000 0.317 62 A C 0.153 177.697 177.584 -0.066 0.000 1.120 62 A CA -0.747 51.253 52.037 -0.061 0.000 0.900 62 A CB 1.186 20.153 19.000 -0.055 0.000 1.319 62 A HN 0.829 nan 8.150 nan 0.000 0.494 63 L N -0.263 120.933 121.223 -0.045 0.000 2.319 63 L HA 0.638 4.978 4.340 -0.001 0.000 0.267 63 L C -1.126 175.727 176.870 -0.028 0.000 1.011 63 L CA -1.037 53.788 54.840 -0.026 0.000 0.818 63 L CB 2.077 44.177 42.059 0.068 0.000 1.316 63 L HN 0.391 nan 8.230 nan 0.000 0.432 64 V N 2.427 122.306 119.914 -0.057 0.000 2.444 64 V HA 0.397 4.516 4.120 -0.001 0.000 0.294 64 V C 0.247 176.415 176.094 0.124 0.000 1.022 64 V CA -0.606 61.684 62.300 -0.015 0.000 0.850 64 V CB 1.620 33.332 31.823 -0.184 0.000 0.992 64 V HN 0.621 nan 8.190 nan 0.000 0.426 65 M N 4.944 124.621 119.600 0.127 0.000 2.228 65 M HA 0.394 4.873 4.480 -0.001 0.000 0.326 65 M C -2.344 174.048 176.300 0.153 0.000 1.122 65 M CA -2.195 53.183 55.300 0.130 0.000 1.161 65 M CB 0.197 32.862 32.600 0.107 0.000 1.437 65 M HN 0.268 nan 8.290 nan 0.000 0.465 66 P HA 0.067 nan 4.420 nan 0.000 0.265 66 P C 0.017 177.369 177.300 0.088 0.000 1.193 66 P CA 0.173 63.328 63.100 0.092 0.000 0.765 66 P CB 0.295 32.026 31.700 0.053 0.000 0.823 67 G N 2.948 111.796 108.800 0.079 0.000 2.503 67 G HA2 0.354 4.314 3.960 -0.001 0.000 0.257 67 G HA3 0.354 4.314 3.960 -0.001 0.000 0.257 67 G C -0.528 174.405 174.900 0.056 0.000 1.214 67 G CA -0.689 44.455 45.100 0.074 0.000 0.839 67 G HN 0.424 nan 8.290 nan 0.000 0.559 68 L N 1.919 123.184 121.223 0.069 0.000 2.315 68 L HA 0.118 4.457 4.340 -0.001 0.000 0.283 68 L C 1.334 178.220 176.870 0.026 0.000 1.089 68 L CA -0.564 54.322 54.840 0.075 0.000 0.833 68 L CB 1.317 43.437 42.059 0.101 0.000 1.170 68 L HN 0.552 nan 8.230 nan 0.000 0.442 69 Q N 2.615 122.406 119.800 -0.015 0.000 2.311 69 Q HA 0.017 4.356 4.340 -0.001 0.000 0.203 69 Q C -0.568 175.135 176.000 -0.496 0.000 0.954 69 Q CA 1.027 56.673 55.803 -0.261 0.000 0.885 69 Q CB 0.060 28.582 28.738 -0.361 0.000 0.963 69 Q HN 0.509 nan 8.270 nan 0.000 0.471 70 Y N -0.609 119.692 120.300 0.001 0.000 2.376 70 Y HA 0.625 5.175 4.550 -0.001 0.000 0.340 70 Y C 0.733 176.639 175.900 0.011 0.000 0.965 70 Y CA -0.820 57.272 58.100 -0.012 0.000 1.078 70 Y CB 1.921 40.372 38.460 -0.014 0.000 1.193 70 Y HN -0.106 nan 8.280 nan 0.000 0.452 71 G N 0.583 109.449 108.800 0.111 0.000 3.075 71 G HA2 0.302 4.261 3.960 -0.001 0.000 0.253 71 G HA3 0.302 4.261 3.960 -0.001 0.000 0.253 71 G C -1.822 173.198 174.900 0.200 0.000 1.353 71 G CA -0.722 44.481 45.100 0.171 0.000 1.051 71 G HN 0.488 nan 8.290 nan 0.000 0.553 72 Y N 0.775 121.191 120.300 0.193 0.000 2.357 72 Y HA 0.339 4.888 4.550 -0.001 0.000 0.340 72 Y C 1.142 177.160 175.900 0.197 0.000 1.260 72 Y CA -0.128 58.017 58.100 0.076 0.000 1.425 72 Y CB 0.552 39.012 38.460 0.001 0.000 1.326 72 Y HN 0.356 nan 8.280 nan 0.000 0.580 73 K N 2.486 122.287 120.400 -0.998 0.000 2.530 73 K HA -0.008 4.311 4.320 -0.001 0.000 0.280 73 K C 0.164 176.678 176.600 -0.142 0.000 1.004 73 K CA 0.363 56.305 56.287 -0.574 0.000 1.071 73 K CB 0.172 32.210 32.500 -0.769 0.000 0.876 73 K HN 0.587 nan 8.250 nan 0.000 0.487 74 S N 3.077 118.802 115.700 0.041 0.000 2.537 74 S HA -0.018 4.451 4.470 -0.001 0.000 0.286 74 S C -0.320 174.345 174.600 0.108 0.000 1.299 74 S CA -0.554 57.722 58.200 0.126 0.000 1.067 74 S CB 0.402 63.648 63.200 0.077 0.000 0.864 74 S HN 0.305 nan 8.310 nan 0.000 0.494 75 Q N 3.029 122.895 119.800 0.111 0.000 2.274 75 Q HA 0.216 4.556 4.340 -0.001 0.000 0.260 75 Q C 0.960 176.983 176.000 0.038 0.000 0.974 75 Q CA -0.430 55.450 55.803 0.129 0.000 0.876 75 Q CB 1.450 30.292 28.738 0.173 0.000 1.297 75 Q HN 0.941 nan 8.270 nan 0.000 0.446 76 Q N 2.573 122.383 119.800 0.017 0.000 2.062 76 Q HA -0.210 4.129 4.340 -0.001 0.000 0.209 76 Q C 0.662 176.530 176.000 -0.221 0.000 0.996 76 Q CA 1.977 57.754 55.803 -0.044 0.000 0.859 76 Q CB 0.234 28.912 28.738 -0.100 0.000 0.920 76 Q HN 0.442 nan 8.270 nan 0.000 0.415 77 K N -0.455 119.691 120.400 -0.423 0.000 2.555 77 K HA -0.031 4.288 4.320 -0.001 0.000 0.193 77 K C 1.660 178.125 176.600 -0.225 0.000 1.032 77 K CA 0.987 56.916 56.287 -0.596 0.000 1.004 77 K CB 0.289 32.417 32.500 -0.620 0.000 0.804 77 K HN 0.318 nan 8.250 nan 0.000 0.496 78 S N -2.223 113.400 115.700 -0.128 0.000 2.818 78 S HA 0.094 4.564 4.470 -0.001 0.000 0.251 78 S C 1.578 176.083 174.600 -0.158 0.000 1.083 78 S CA 0.039 58.180 58.200 -0.098 0.000 0.871 78 S CB 0.764 63.946 63.200 -0.031 0.000 0.831 78 S HN 0.194 nan 8.310 nan 0.000 0.470 79 G N -0.334 108.312 108.800 -0.256 0.000 3.528 79 G HA2 0.526 4.485 3.960 -0.001 0.000 0.266 79 G HA3 0.526 4.485 3.960 -0.001 0.000 0.266 79 G C 0.946 175.516 174.900 -0.551 0.000 1.004 79 G CA 0.007 44.664 45.100 -0.737 0.000 0.853 79 G HN 1.344 nan 8.290 nan 0.000 0.501 80 G N -0.788 107.923 108.800 -0.149 0.000 2.308 80 G HA2 0.333 4.293 3.960 -0.001 0.000 0.221 80 G HA3 0.333 4.293 3.960 -0.001 0.000 0.221 80 G C 0.857 175.934 174.900 0.296 0.000 1.032 80 G CA 0.737 45.872 45.100 0.060 0.000 0.623 80 G HN 2.226 nan 8.290 nan 0.000 0.506 81 G N -0.868 108.052 108.800 0.200 0.000 2.528 81 G HA2 0.226 4.185 3.960 -0.001 0.000 0.681 81 G HA3 0.226 4.185 3.960 -0.001 0.000 0.681 81 G C -0.196 174.880 174.900 0.293 0.000 1.340 81 G CA 0.531 45.841 45.100 0.351 0.000 0.855 81 G HN 0.808 nan 8.290 nan 0.000 0.649 82 N N 0.308 119.165 118.700 0.262 0.000 2.421 82 N HA -0.062 4.677 4.740 -0.001 0.000 0.201 82 N C 1.516 177.128 175.510 0.171 0.000 1.198 82 N CA 0.647 53.793 53.050 0.161 0.000 0.838 82 N CB -0.072 38.465 38.487 0.083 0.000 1.011 82 N HN 0.744 nan 8.380 nan 0.000 0.463 83 H N -1.760 117.389 119.070 0.132 0.000 2.563 83 H HA 0.077 4.632 4.556 -0.001 0.000 0.264 83 H C -0.002 175.321 175.328 -0.007 0.000 0.957 83 H CA -0.372 55.690 56.048 0.023 0.000 1.173 83 H CB -0.544 29.181 29.762 -0.063 0.000 1.420 83 H HN -0.029 nan 8.280 nan 0.000 0.551 84 F N 3.006 122.712 119.950 -0.407 0.000 2.459 84 F HA 0.294 4.820 4.527 -0.001 0.000 0.346 84 F C -1.600 174.152 175.800 -0.080 0.000 1.128 84 F CA -1.948 55.905 58.000 -0.245 0.000 1.268 84 F CB 0.361 39.225 39.000 -0.226 0.000 1.161 84 F HN 0.031 nan 8.300 nan 0.000 0.583 85 P HA 0.273 nan 4.420 nan 0.000 0.272 85 P C 0.649 178.016 177.300 0.112 0.000 1.240 85 P CA 0.687 63.846 63.100 0.099 0.000 0.791 85 P CB 0.860 32.607 31.700 0.079 0.000 0.978 86 G N 0.312 109.158 108.800 0.077 0.000 2.990 86 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.225 86 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.225 86 G C 0.339 175.280 174.900 0.067 0.000 1.304 86 G CA 0.402 45.542 45.100 0.068 0.000 0.816 86 G HN 0.666 nan 8.290 nan 0.000 0.528 87 T N 2.749 117.346 114.554 0.073 0.000 2.866 87 T HA 0.439 4.789 4.350 -0.001 0.000 0.293 87 T C 0.130 174.868 174.700 0.063 0.000 1.005 87 T CA 1.397 63.531 62.100 0.055 0.000 1.162 87 T CB 0.640 69.540 68.868 0.054 0.000 0.968 87 T HN 0.517 nan 8.240 nan 0.000 0.530 88 T N 4.140 118.742 114.554 0.081 0.000 2.934 88 T HA 0.415 4.764 4.350 -0.001 0.000 0.328 88 T C -0.149 174.630 174.700 0.133 0.000 1.068 88 T CA -0.702 61.470 62.100 0.120 0.000 1.018 88 T CB 0.832 69.835 68.868 0.225 0.000 1.009 88 T HN 0.472 nan 8.240 nan 0.000 0.471 89 S N 2.969 118.693 115.700 0.039 0.000 2.593 89 S HA 0.695 5.165 4.470 -0.001 0.000 0.297 89 S C -0.048 174.528 174.600 -0.039 0.000 1.112 89 S CA -0.937 57.261 58.200 -0.004 0.000 1.043 89 S CB 1.053 64.197 63.200 -0.093 0.000 1.054 89 S HN 0.481 nan 8.310 nan 0.000 0.516 90 L N 1.392 122.597 121.223 -0.030 0.000 2.375 90 L HA 0.507 4.847 4.340 -0.001 0.000 0.268 90 L C -0.119 176.709 176.870 -0.070 0.000 1.058 90 L CA -1.075 53.741 54.840 -0.040 0.000 0.803 90 L CB 0.698 42.763 42.059 0.009 0.000 1.212 90 L HN 0.475 nan 8.230 nan 0.000 0.451 91 D N 0.607 120.974 120.400 -0.055 0.000 2.344 91 D HA 0.127 4.766 4.640 -0.001 0.000 0.244 91 D C 0.975 177.234 176.300 -0.068 0.000 1.134 91 D CA 0.268 54.246 54.000 -0.036 0.000 0.930 91 D CB 1.592 42.375 40.800 -0.028 0.000 1.175 91 D HN 0.683 nan 8.370 nan 0.000 0.437 92 G N 0.756 109.454 108.800 -0.170 0.000 2.446 92 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 92 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 92 G C 1.415 176.199 174.900 -0.194 0.000 1.168 92 G CA 1.256 45.938 45.100 -0.697 0.000 0.771 92 G HN 0.539 nan 8.290 nan 0.000 0.551 93 A N 0.202 122.995 122.820 -0.045 0.000 1.940 93 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 93 A C 2.539 180.124 177.584 0.002 0.000 1.176 93 A CA 2.534 54.578 52.037 0.011 0.000 0.631 93 A CB -0.913 18.095 19.000 0.013 0.000 0.814 93 A HN 0.332 nan 8.150 nan 0.000 0.446 94 T N -0.090 114.453 114.554 -0.018 0.000 2.737 94 T HA -0.118 4.232 4.350 -0.001 0.000 0.265 94 T C 1.838 176.544 174.700 0.010 0.000 1.038 94 T CA 1.476 63.571 62.100 -0.009 0.000 1.144 94 T CB -0.350 68.505 68.868 -0.021 0.000 0.866 94 T HN 0.325 nan 8.240 nan 0.000 0.434 95 L N 1.100 122.327 121.223 0.007 0.000 2.056 95 L HA -0.027 4.312 4.340 -0.001 0.000 0.207 95 L C 2.498 179.413 176.870 0.075 0.000 1.078 95 L CA 1.826 56.697 54.840 0.052 0.000 0.749 95 L CB -1.267 40.829 42.059 0.061 0.000 0.901 95 L HN 0.162 nan 8.230 nan 0.000 0.433 96 T N -0.475 114.130 114.554 0.086 0.000 2.720 96 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 96 T C 1.660 176.390 174.700 0.051 0.000 1.037 96 T CA 1.367 63.526 62.100 0.097 0.000 1.144 96 T CB -0.876 68.067 68.868 0.124 0.000 0.864 96 T HN 0.602 nan 8.240 nan 0.000 0.444 97 G N 0.725 109.547 108.800 0.036 0.000 2.422 97 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 97 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 97 G C 1.698 176.608 174.900 0.016 0.000 1.140 97 G CA 1.316 46.428 45.100 0.019 0.000 0.775 97 G HN 0.447 nan 8.290 nan 0.000 0.545 98 T N 0.821 115.392 114.554 0.028 0.000 2.777 98 T HA -0.090 4.260 4.350 -0.001 0.000 0.266 98 T C 2.560 177.278 174.700 0.031 0.000 1.040 98 T CA 1.159 63.278 62.100 0.031 0.000 1.141 98 T CB -0.223 68.674 68.868 0.048 0.000 0.868 98 T HN 0.060 nan 8.240 nan 0.000 0.444 99 V N 1.617 121.555 119.914 0.041 0.000 2.343 99 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 99 V C 2.664 178.759 176.094 0.002 0.000 1.051 99 V CA 1.903 64.225 62.300 0.036 0.000 1.036 99 V CB -0.698 31.157 31.823 0.052 0.000 0.654 99 V HN 0.505 nan 8.190 nan 0.000 0.451 100 Q N -0.177 119.618 119.800 -0.008 0.000 2.050 100 Q HA -0.265 4.074 4.340 -0.001 0.000 0.202 100 Q C 1.947 177.915 176.000 -0.054 0.000 0.980 100 Q CA 2.183 57.962 55.803 -0.040 0.000 0.840 100 Q CB -0.161 28.560 28.738 -0.029 0.000 0.898 100 Q HN 0.629 nan 8.270 nan 0.000 0.424 101 D N 0.467 120.849 120.400 -0.031 0.000 2.117 101 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 101 D C 1.934 178.206 176.300 -0.046 0.000 0.987 101 D CA 1.114 55.093 54.000 -0.035 0.000 0.829 101 D CB -0.199 40.592 40.800 -0.015 0.000 0.961 101 D HN 0.379 nan 8.370 nan 0.000 0.460 102 I N 0.603 121.156 120.570 -0.029 0.000 2.226 102 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 102 I C 2.377 178.459 176.117 -0.058 0.000 1.100 102 I CA 0.715 62.002 61.300 -0.023 0.000 1.374 102 I CB -0.107 37.903 38.000 0.018 0.000 1.057 102 I HN -0.049 nan 8.210 nan 0.000 0.413 103 I N 0.316 120.832 120.570 -0.091 0.000 2.226 103 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 103 I C 2.795 178.737 176.117 -0.292 0.000 1.100 103 I CA 1.242 62.414 61.300 -0.213 0.000 1.374 103 I CB -0.437 37.382 38.000 -0.302 0.000 1.057 103 I HN 0.207 nan 8.210 nan 0.000 0.413 104 R N 0.986 121.361 120.500 -0.210 0.000 2.083 104 R HA -0.206 4.133 4.340 -0.001 0.000 0.237 104 R C 2.184 178.393 176.300 -0.151 0.000 1.137 104 R CA 1.631 57.627 56.100 -0.173 0.000 0.951 104 R CB -0.101 30.134 30.300 -0.109 0.000 0.851 104 R HN 0.311 nan 8.270 nan 0.000 0.434 105 E N 0.684 120.791 120.200 -0.154 0.000 2.072 105 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 105 E C 2.158 178.460 176.600 -0.498 0.000 0.985 105 E CA 1.052 57.313 56.400 -0.231 0.000 0.801 105 E CB -0.164 29.438 29.700 -0.164 0.000 0.750 105 E HN 0.432 nan 8.360 nan 0.000 0.452 106 L N 0.458 121.485 121.223 -0.326 0.000 2.083 106 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 106 L C 2.533 179.427 176.870 0.040 0.000 1.083 106 L CA 1.061 55.787 54.840 -0.191 0.000 0.752 106 L CB -0.521 41.635 42.059 0.161 0.000 0.899 106 L HN 0.060 nan 8.230 nan 0.000 0.433 107 A N 0.050 122.917 122.820 0.078 0.000 1.969 107 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 107 A C 2.432 180.073 177.584 0.095 0.000 1.169 107 A CA 1.498 53.640 52.037 0.176 0.000 0.635 107 A CB -0.536 18.465 19.000 0.002 0.000 0.810 107 A HN 0.374 nan 8.150 nan 0.000 0.445 108 R N -0.936 119.568 120.500 0.007 0.000 2.148 108 R HA -0.104 4.235 4.340 -0.001 0.000 0.223 108 R C 1.618 178.034 176.300 0.193 0.000 1.088 108 R CA 1.427 57.566 56.100 0.066 0.000 0.985 108 R CB -0.408 29.915 30.300 0.038 0.000 0.880 108 R HN 0.787 nan 8.270 nan 0.000 0.451 109 H N -1.771 117.383 119.070 0.139 0.000 2.495 109 H HA 0.087 4.643 4.556 -0.001 0.000 0.287 109 H C 1.080 176.472 175.328 0.108 0.000 1.033 109 H CA 0.306 56.453 56.048 0.165 0.000 1.307 109 H CB 0.527 30.459 29.762 0.284 0.000 1.401 109 H HN 0.575 nan 8.280 nan 0.000 0.555 110 G N 0.211 109.139 108.800 0.213 0.000 2.184 110 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.206 110 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.206 110 G C 0.428 175.375 174.900 0.078 0.000 0.995 110 G CA -0.104 45.069 45.100 0.121 0.000 0.651 110 G HN 0.600 nan 8.290 nan 0.000 0.511 111 A N 0.031 122.919 122.820 0.113 0.000 2.445 111 A HA 0.711 5.031 4.320 -0.001 0.000 0.242 111 A C 1.244 178.747 177.584 -0.136 0.000 1.075 111 A CA 0.614 52.651 52.037 -0.000 0.000 0.777 111 A CB 0.297 19.349 19.000 0.086 0.000 1.013 111 A HN 0.339 nan 8.150 nan 0.000 0.493 112 R N 0.300 120.544 120.500 -0.427 0.000 2.519 112 R HA 0.125 4.465 4.340 -0.001 0.000 0.375 112 R C -0.685 175.029 176.300 -0.978 0.000 0.926 112 R CA 0.160 55.804 56.100 -0.759 0.000 1.166 112 R CB 0.513 30.639 30.300 -0.291 0.000 1.626 112 R HN 0.796 nan 8.270 nan 0.000 0.529 113 R N 0.812 120.794 120.500 -0.864 0.000 2.483 113 R HA 0.474 4.814 4.340 -0.001 0.000 0.303 113 R C -1.276 174.589 176.300 -0.725 0.000 0.987 113 R CA -0.711 54.812 56.100 -0.961 0.000 0.881 113 R CB 2.100 31.635 30.300 -1.274 0.000 1.177 113 R HN -0.171 nan 8.270 nan 0.000 0.451 114 L N 2.619 123.611 121.223 -0.385 0.000 2.408 114 L HA 0.574 4.914 4.340 -0.001 0.000 0.268 114 L C -1.385 175.582 176.870 0.161 0.000 0.986 114 L CA -0.792 54.024 54.840 -0.040 0.000 0.820 114 L CB 2.479 44.658 42.059 0.200 0.000 1.303 114 L HN 0.372 nan 8.230 nan 0.000 0.411 115 V N 5.825 125.826 119.914 0.146 0.000 2.409 115 V HA 0.477 4.596 4.120 -0.001 0.000 0.291 115 V C -0.551 175.634 176.094 0.152 0.000 1.020 115 V CA -0.470 61.951 62.300 0.201 0.000 0.848 115 V CB 1.537 33.469 31.823 0.183 0.000 0.990 115 V HN 0.551 nan 8.190 nan 0.000 0.430 116 L N 5.525 126.841 121.223 0.156 0.000 2.265 116 L HA 0.556 4.896 4.340 -0.001 0.000 0.289 116 L C -0.109 176.846 176.870 0.142 0.000 1.033 116 L CA 0.200 55.123 54.840 0.138 0.000 0.814 116 L CB 1.368 43.504 42.059 0.129 0.000 1.203 116 L HN 0.636 nan 8.230 nan 0.000 0.423 117 M N 4.808 124.496 119.600 0.146 0.000 2.047 117 M HA 0.311 4.790 4.480 -0.001 0.000 0.342 117 M C -0.465 175.955 176.300 0.200 0.000 1.058 117 M CA -0.132 55.273 55.300 0.175 0.000 0.991 117 M CB 0.502 33.202 32.600 0.167 0.000 1.474 117 M HN 0.628 nan 8.290 nan 0.000 0.419 118 N N 2.424 121.244 118.700 0.199 0.000 2.499 118 N HA 0.356 5.096 4.740 -0.001 0.000 0.281 118 N C 0.416 176.087 175.510 0.268 0.000 1.098 118 N CA 0.035 53.206 53.050 0.202 0.000 0.979 118 N CB 1.190 39.762 38.487 0.141 0.000 1.121 118 N HN 0.897 nan 8.380 nan 0.000 0.466 119 G N 1.040 110.025 108.800 0.309 0.000 3.441 119 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.263 119 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.263 119 G C -0.503 174.633 174.900 0.394 0.000 1.014 119 G CA 0.012 45.352 45.100 0.401 0.000 0.833 119 G HN 0.726 nan 8.290 nan 0.000 0.514 120 H N -0.752 118.453 119.070 0.225 0.000 2.991 120 H HA 0.329 4.885 4.556 -0.001 0.000 0.304 120 H C 0.599 176.058 175.328 0.218 0.000 1.040 120 H CA -1.291 54.897 56.048 0.232 0.000 1.410 120 H CB 0.474 30.358 29.762 0.204 0.000 1.529 120 H HN -0.007 nan 8.280 nan 0.000 0.509 121 Y N 3.706 123.950 120.300 -0.093 0.000 2.096 121 Y HA -0.339 4.210 4.550 -0.001 0.000 0.276 121 Y C 1.543 177.347 175.900 -0.161 0.000 1.209 121 Y CA 2.627 60.654 58.100 -0.121 0.000 1.137 121 Y CB 0.145 38.550 38.460 -0.092 0.000 0.956 121 Y HN 0.721 nan 8.280 nan 0.000 0.506 122 E N -0.078 119.898 120.200 -0.374 0.000 2.333 122 E HA -0.176 4.173 4.350 -0.001 0.000 0.198 122 E C 1.710 178.343 176.600 0.055 0.000 1.007 122 E CA 1.109 57.412 56.400 -0.162 0.000 0.845 122 E CB -0.258 29.430 29.700 -0.021 0.000 0.766 122 E HN 0.514 nan 8.360 nan 0.000 0.507 123 N N -0.209 118.522 118.700 0.052 0.000 2.331 123 N HA -0.044 4.696 4.740 -0.001 0.000 0.180 123 N C 1.408 176.969 175.510 0.085 0.000 1.019 123 N CA 0.686 53.870 53.050 0.222 0.000 0.881 123 N CB -0.139 38.495 38.487 0.245 0.000 0.972 123 N HN 0.009 nan 8.380 nan 0.000 0.435 124 S N 1.511 117.148 115.700 -0.105 0.000 2.429 124 S HA -0.216 4.254 4.470 -0.001 0.000 0.263 124 S C 1.841 176.319 174.600 -0.203 0.000 1.084 124 S CA 1.477 59.567 58.200 -0.183 0.000 1.284 124 S CB -0.270 62.715 63.200 -0.358 0.000 1.192 124 S HN 0.292 nan 8.310 nan 0.000 0.436 125 M N -0.088 119.293 119.600 -0.365 0.000 2.374 125 M HA 0.064 4.544 4.480 -0.001 0.000 0.264 125 M C 1.757 177.739 176.300 -0.530 0.000 1.067 125 M CA 1.154 56.167 55.300 -0.478 0.000 1.103 125 M CB -1.467 30.756 32.600 -0.630 0.000 1.402 125 M HN 0.294 nan 8.290 nan 0.000 0.444 126 F N -0.309 119.541 119.950 -0.167 0.000 2.416 126 F HA 0.017 4.544 4.527 -0.001 0.000 0.296 126 F C 2.254 178.015 175.800 -0.064 0.000 1.099 126 F CA 0.489 58.411 58.000 -0.130 0.000 1.427 126 F CB -0.519 38.389 39.000 -0.153 0.000 1.079 126 F HN 0.012 nan 8.300 nan 0.000 0.536 127 I N -0.732 119.886 120.570 0.081 0.000 2.286 127 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 127 I C 2.290 178.414 176.117 0.012 0.000 1.104 127 I CA 0.747 62.085 61.300 0.062 0.000 1.397 127 I CB -0.409 37.626 38.000 0.059 0.000 1.072 127 I HN -0.087 nan 8.210 nan 0.000 0.417 128 V N 0.918 120.807 119.914 -0.042 0.000 2.287 128 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 128 V C 2.514 178.575 176.094 -0.054 0.000 1.053 128 V CA 2.320 64.585 62.300 -0.058 0.000 1.027 128 V CB -0.581 31.178 31.823 -0.106 0.000 0.646 128 V HN 0.445 nan 8.190 nan 0.000 0.447 129 E N 0.611 120.770 120.200 -0.069 0.000 2.150 129 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 129 E C 2.156 178.746 176.600 -0.017 0.000 0.985 129 E CA 1.429 57.800 56.400 -0.048 0.000 0.814 129 E CB -0.655 29.015 29.700 -0.049 0.000 0.752 129 E HN 0.491 nan 8.360 nan 0.000 0.466 130 G N 0.663 109.467 108.800 0.007 0.000 2.418 130 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 130 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 130 G C 1.650 176.537 174.900 -0.022 0.000 1.158 130 G CA 0.939 46.043 45.100 0.007 0.000 0.771 130 G HN 0.317 nan 8.290 nan 0.000 0.545 131 I N 0.688 121.248 120.570 -0.016 0.000 2.179 131 I HA -0.142 4.028 4.170 -0.001 0.000 0.242 131 I C 2.431 178.518 176.117 -0.049 0.000 1.088 131 I CA 1.619 62.904 61.300 -0.025 0.000 1.357 131 I CB -0.254 37.751 38.000 0.008 0.000 1.051 131 I HN 0.144 nan 8.210 nan 0.000 0.409 132 D N 0.981 121.355 120.400 -0.045 0.000 2.097 132 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 132 D C 2.276 178.529 176.300 -0.079 0.000 0.989 132 D CA 1.299 55.265 54.000 -0.057 0.000 0.827 132 D CB -0.014 40.756 40.800 -0.051 0.000 0.966 132 D HN 0.204 nan 8.370 nan 0.000 0.456 133 L N -0.068 121.115 121.223 -0.066 0.000 2.083 133 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 133 L C 2.565 179.373 176.870 -0.104 0.000 1.083 133 L CA 1.039 55.837 54.840 -0.071 0.000 0.752 133 L CB -0.550 41.486 42.059 -0.038 0.000 0.899 133 L HN 0.098 nan 8.230 nan 0.000 0.433 134 A N 0.270 123.023 122.820 -0.112 0.000 1.873 134 A HA -0.132 4.187 4.320 -0.001 0.000 0.215 134 A C 2.240 179.704 177.584 -0.199 0.000 1.186 134 A CA 1.231 53.173 52.037 -0.158 0.000 0.616 134 A CB -0.639 18.248 19.000 -0.187 0.000 0.823 134 A HN 0.334 nan 8.150 nan 0.000 0.442 135 L N -0.921 120.195 121.223 -0.177 0.000 2.083 135 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 135 L C 2.788 179.533 176.870 -0.208 0.000 1.083 135 L CA 1.606 56.349 54.840 -0.162 0.000 0.752 135 L CB -0.494 41.511 42.059 -0.090 0.000 0.899 135 L HN 0.498 nan 8.230 nan 0.000 0.433 136 R N 0.565 120.916 120.500 -0.247 0.000 2.083 136 R HA -0.232 4.108 4.340 -0.001 0.000 0.237 136 R C 2.162 178.042 176.300 -0.700 0.000 1.137 136 R CA 1.917 57.760 56.100 -0.429 0.000 0.951 136 R CB -0.151 29.951 30.300 -0.331 0.000 0.851 136 R HN 0.372 nan 8.270 nan 0.000 0.434 137 E N 0.347 120.303 120.200 -0.407 0.000 2.051 137 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 137 E C 2.155 178.653 176.600 -0.171 0.000 0.991 137 E CA 1.188 57.440 56.400 -0.247 0.000 0.799 137 E CB -0.031 29.609 29.700 -0.101 0.000 0.748 137 E HN 0.384 nan 8.360 nan 0.000 0.449 138 L N 0.318 121.438 121.223 -0.172 0.000 2.079 138 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 138 L C 2.827 179.656 176.870 -0.068 0.000 1.081 138 L CA 1.164 55.941 54.840 -0.104 0.000 0.752 138 L CB -0.435 41.550 42.059 -0.124 0.000 0.896 138 L HN 0.137 nan 8.230 nan 0.000 0.433 139 R N -0.571 119.843 120.500 -0.143 0.000 2.081 139 R HA -0.201 4.138 4.340 -0.001 0.000 0.235 139 R C 2.330 178.647 176.300 0.029 0.000 1.131 139 R CA 1.562 57.606 56.100 -0.094 0.000 0.960 139 R CB -0.191 29.997 30.300 -0.187 0.000 0.856 139 R HN 0.217 nan 8.270 nan 0.000 0.436 140 Y N -0.433 119.864 120.300 -0.005 0.000 2.421 140 Y HA 0.037 4.587 4.550 -0.001 0.000 0.292 140 Y C 1.963 177.862 175.900 -0.001 0.000 1.136 140 Y CA 0.535 58.633 58.100 -0.004 0.000 1.255 140 Y CB -0.388 38.067 38.460 -0.008 0.000 0.991 140 Y HN 0.189 nan 8.280 nan 0.000 0.552 141 A N -0.922 121.979 122.820 0.136 0.000 2.307 141 A HA 0.483 4.803 4.320 -0.001 0.000 0.218 141 A C 1.963 179.585 177.584 0.063 0.000 1.228 141 A CA 0.634 52.720 52.037 0.082 0.000 0.857 141 A CB -0.791 18.241 19.000 0.052 0.000 0.897 141 A HN 0.507 nan 8.150 nan 0.000 0.495 142 G N -0.673 108.166 108.800 0.066 0.000 2.136 142 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.242 142 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.242 142 G C -0.012 174.916 174.900 0.047 0.000 0.989 142 G CA 0.294 45.426 45.100 0.054 0.000 0.682 142 G HN 0.491 nan 8.290 nan 0.000 0.522 143 I N 0.401 120.998 120.570 0.044 0.000 2.330 143 I HA 0.364 4.534 4.170 -0.001 0.000 0.289 143 I C 0.818 176.967 176.117 0.055 0.000 1.001 143 I CA -0.391 60.943 61.300 0.056 0.000 1.193 143 I CB 1.617 39.657 38.000 0.066 0.000 1.345 143 I HN 0.113 nan 8.210 nan 0.000 0.461 144 Q N 3.540 123.378 119.800 0.064 0.000 2.112 144 Q HA 0.057 4.396 4.340 -0.001 0.000 0.222 144 Q C -0.208 175.842 176.000 0.083 0.000 0.798 144 Q CA -0.079 55.761 55.803 0.062 0.000 1.060 144 Q CB 0.740 29.503 28.738 0.041 0.000 1.184 144 Q HN 0.707 nan 8.270 nan 0.000 0.475 145 D N -0.486 119.976 120.400 0.103 0.000 2.462 145 D HA 0.016 4.655 4.640 -0.001 0.000 0.221 145 D C -0.334 176.035 176.300 0.115 0.000 1.173 145 D CA -0.419 53.636 54.000 0.091 0.000 0.831 145 D CB -0.221 40.614 40.800 0.057 0.000 1.001 145 D HN -0.020 nan 8.370 nan 0.000 0.499 146 F N 1.916 121.885 119.950 0.031 0.000 2.411 146 F HA 0.385 4.911 4.527 -0.001 0.000 0.350 146 F C 0.169 176.009 175.800 0.068 0.000 1.114 146 F CA -0.789 57.233 58.000 0.036 0.000 1.135 146 F CB 1.053 40.062 39.000 0.014 0.000 1.120 146 F HN -0.278 nan 8.300 nan 0.000 0.495 147 K N 5.505 125.957 120.400 0.086 0.000 2.270 147 K HA 0.716 5.035 4.320 -0.001 0.000 0.255 147 K C -1.977 174.820 176.600 0.328 0.000 0.936 147 K CA -0.697 55.735 56.287 0.243 0.000 0.809 147 K CB 1.729 34.398 32.500 0.281 0.000 1.131 147 K HN 0.502 nan 8.250 nan 0.000 0.427 148 V N 3.701 123.810 119.914 0.324 0.000 2.604 148 V HA 0.421 4.540 4.120 -0.001 0.000 0.305 148 V C -0.798 175.431 176.094 0.225 0.000 1.043 148 V CA -0.956 61.537 62.300 0.322 0.000 0.888 148 V CB 1.874 33.860 31.823 0.272 0.000 0.995 148 V HN 0.535 nan 8.190 nan 0.000 0.429 149 V N 5.032 125.096 119.914 0.249 0.000 2.409 149 V HA 0.508 4.627 4.120 -0.001 0.000 0.291 149 V C -0.337 175.846 176.094 0.148 0.000 1.020 149 V CA -0.505 61.878 62.300 0.139 0.000 0.848 149 V CB 1.934 33.818 31.823 0.101 0.000 0.990 149 V HN 0.631 nan 8.190 nan 0.000 0.430 150 V N 6.843 126.821 119.914 0.108 0.000 2.459 150 V HA 0.743 4.862 4.120 -0.001 0.000 0.295 150 V C -0.459 175.703 176.094 0.113 0.000 1.029 150 V CA -0.543 61.820 62.300 0.105 0.000 0.874 150 V CB 1.480 33.344 31.823 0.069 0.000 0.985 150 V HN 0.806 nan 8.190 nan 0.000 0.438 151 L N 2.171 123.480 121.223 0.143 0.000 2.582 151 L HA 0.821 5.160 4.340 -0.001 0.000 0.257 151 L C -0.593 176.389 176.870 0.186 0.000 0.974 151 L CA -0.543 54.411 54.840 0.190 0.000 0.851 151 L CB 2.127 44.388 42.059 0.336 0.000 1.424 151 L HN 0.317 nan 8.230 nan 0.000 0.412 152 S N 0.519 116.315 115.700 0.160 0.000 2.474 152 S HA 0.337 4.806 4.470 -0.001 0.000 0.321 152 S C 0.463 175.143 174.600 0.134 0.000 1.080 152 S CA -0.378 57.877 58.200 0.092 0.000 1.106 152 S CB 0.577 63.767 63.200 -0.016 0.000 0.984 152 S HN 0.830 nan 8.310 nan 0.000 0.464 153 Y N 2.175 122.600 120.300 0.209 0.000 2.228 153 Y HA -0.235 4.314 4.550 -0.001 0.000 0.285 153 Y C 1.955 178.038 175.900 0.306 0.000 1.178 153 Y CA 1.487 59.729 58.100 0.237 0.000 1.202 153 Y CB -0.910 37.652 38.460 0.170 0.000 0.974 153 Y HN 0.635 nan 8.280 nan 0.000 0.527 154 A N 0.826 123.451 122.820 -0.325 0.000 2.019 154 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 154 A C 1.696 179.040 177.584 -0.400 0.000 1.164 154 A CA 1.642 53.483 52.037 -0.327 0.000 0.644 154 A CB -0.787 17.755 19.000 -0.762 0.000 0.805 154 A HN 0.553 nan 8.150 nan 0.000 0.449 155 D N -0.952 119.276 120.400 -0.286 0.000 2.351 155 D HA -0.074 4.565 4.640 -0.001 0.000 0.216 155 D C 0.712 176.828 176.300 -0.307 0.000 0.968 155 D CA 0.751 54.525 54.000 -0.377 0.000 0.899 155 D CB -0.306 40.300 40.800 -0.323 0.000 0.907 155 D HN 0.541 nan 8.370 nan 0.000 0.514 156 F N 0.056 119.973 119.950 -0.056 0.000 2.797 156 F HA 0.056 4.582 4.527 -0.001 0.000 0.302 156 F C 1.018 176.867 175.800 0.083 0.000 1.130 156 F CA 0.036 58.054 58.000 0.031 0.000 1.387 156 F CB 0.367 39.417 39.000 0.084 0.000 1.107 156 F HN -0.290 nan 8.300 nan 0.000 0.577 157 V N 1.288 121.337 119.914 0.225 0.000 2.258 157 V HA 0.130 4.250 4.120 -0.001 0.000 0.258 157 V C 0.564 176.792 176.094 0.223 0.000 1.121 157 V CA -0.028 62.453 62.300 0.302 0.000 0.942 157 V CB 0.364 32.527 31.823 0.567 0.000 1.170 157 V HN 0.254 nan 8.190 nan 0.000 0.487 158 K N 1.114 121.595 120.400 0.134 0.000 2.387 158 K HA 0.151 4.470 4.320 -0.001 0.000 0.197 158 K C 0.530 177.186 176.600 0.092 0.000 1.127 158 K CA -0.279 56.065 56.287 0.095 0.000 0.950 158 K CB 0.432 32.940 32.500 0.014 0.000 1.017 158 K HN 0.555 nan 8.250 nan 0.000 0.519 159 D N 2.451 122.904 120.400 0.088 0.000 2.472 159 D HA -0.019 4.620 4.640 -0.001 0.000 0.248 159 D C -1.848 174.492 176.300 0.068 0.000 1.174 159 D CA -1.302 52.740 54.000 0.071 0.000 0.883 159 D CB 1.130 41.972 40.800 0.069 0.000 1.149 159 D HN -0.129 nan 8.370 nan 0.000 0.488 160 P HA -0.190 nan 4.420 nan 0.000 0.216 160 P C 0.879 178.207 177.300 0.047 0.000 1.150 160 P CA 1.554 64.685 63.100 0.051 0.000 0.843 160 P CB 0.109 31.838 31.700 0.048 0.000 0.787 161 A N -0.917 121.930 122.820 0.045 0.000 1.972 161 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 161 A C 2.233 179.843 177.584 0.042 0.000 1.169 161 A CA 1.678 53.739 52.037 0.039 0.000 0.635 161 A CB -1.545 17.476 19.000 0.035 0.000 0.810 161 A HN 0.064 nan 8.150 nan 0.000 0.446 162 V N 0.342 120.288 119.914 0.054 0.000 2.346 162 V HA -0.159 3.960 4.120 -0.001 0.000 0.244 162 V C 2.370 178.501 176.094 0.062 0.000 1.037 162 V CA 1.304 63.642 62.300 0.063 0.000 1.029 162 V CB -0.594 31.287 31.823 0.097 0.000 0.663 162 V HN 0.488 nan 8.190 nan 0.000 0.454 163 I N 0.601 121.202 120.570 0.051 0.000 2.264 163 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 163 I C 2.590 178.763 176.117 0.093 0.000 1.111 163 I CA 1.828 63.139 61.300 0.018 0.000 1.382 163 I CB -1.185 36.755 38.000 -0.100 0.000 1.060 163 I HN 0.424 nan 8.210 nan 0.000 0.418 164 Q N 1.215 121.054 119.800 0.065 0.000 2.084 164 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 164 Q C 2.142 178.169 176.000 0.044 0.000 0.978 164 Q CA 1.734 57.577 55.803 0.066 0.000 0.844 164 Q CB -0.203 28.563 28.738 0.047 0.000 0.898 164 Q HN 0.432 nan 8.270 nan 0.000 0.426 165 Q N -0.301 119.511 119.800 0.020 0.000 2.119 165 Q HA -0.044 4.295 4.340 -0.001 0.000 0.201 165 Q C 2.225 178.185 176.000 -0.067 0.000 0.972 165 Q CA 1.218 57.012 55.803 -0.014 0.000 0.847 165 Q CB -0.114 28.618 28.738 -0.011 0.000 0.903 165 Q HN 0.458 nan 8.270 nan 0.000 0.433 166 L N -1.255 119.912 121.223 -0.094 0.000 2.131 166 L HA -0.079 4.260 4.340 -0.001 0.000 0.206 166 L C 0.330 176.838 176.870 -0.604 0.000 1.087 166 L CA 0.795 55.433 54.840 -0.337 0.000 0.767 166 L CB -0.008 41.856 42.059 -0.326 0.000 0.917 166 L HN 0.132 nan 8.230 nan 0.000 0.441 167 Y N -0.786 119.492 120.300 -0.036 0.000 2.562 167 Y HA 0.264 4.813 4.550 -0.001 0.000 0.363 167 Y C -1.649 174.259 175.900 0.014 0.000 0.991 167 Y CA -2.243 55.861 58.100 0.007 0.000 1.121 167 Y CB -0.020 38.478 38.460 0.064 0.000 1.159 167 Y HN -0.073 nan 8.280 nan 0.000 0.651 168 P HA -0.157 nan 4.420 nan 0.000 0.220 168 P C 0.221 177.561 177.300 0.066 0.000 1.148 168 P CA 1.425 64.559 63.100 0.056 0.000 0.803 168 P CB 0.495 32.204 31.700 0.015 0.000 0.782 169 E N -0.352 119.895 120.200 0.078 0.000 2.489 169 E HA 0.358 4.707 4.350 -0.001 0.000 0.193 169 E C 0.884 177.533 176.600 0.082 0.000 1.057 169 E CA 0.366 56.805 56.400 0.064 0.000 0.866 169 E CB -0.462 29.269 29.700 0.050 0.000 0.916 169 E HN 0.263 nan 8.360 nan 0.000 0.500 170 G N 1.013 109.892 108.800 0.131 0.000 3.226 170 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.685 170 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.685 170 G C -1.030 173.964 174.900 0.156 0.000 1.207 170 G CA -1.059 44.113 45.100 0.119 0.000 0.877 170 G HN 0.094 nan 8.290 nan 0.000 0.585 171 F N 3.142 123.028 119.950 -0.107 0.000 2.412 171 F HA 0.666 5.192 4.527 -0.001 0.000 0.348 171 F C 1.081 176.691 175.800 -0.318 0.000 1.102 171 F CA -1.390 56.365 58.000 -0.408 0.000 1.196 171 F CB 0.927 39.601 39.000 -0.543 0.000 1.144 171 F HN 0.371 nan 8.300 nan 0.000 0.541 172 L N 5.651 126.345 121.223 -0.881 0.000 3.141 172 L HA 0.391 4.730 4.340 -0.001 0.000 0.267 172 L C 0.506 176.816 176.870 -0.934 0.000 1.281 172 L CA -0.056 54.369 54.840 -0.692 0.000 1.037 172 L CB -0.608 41.239 42.059 -0.353 0.000 1.407 172 L HN 0.961 nan 8.230 nan 0.000 0.566 173 G N -0.797 106.963 108.800 -1.734 0.000 2.733 173 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.686 173 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.686 173 G C -0.427 173.934 174.900 -0.898 0.000 1.373 173 G CA -0.422 44.000 45.100 -1.130 0.000 0.838 173 G HN 0.330 nan 8.290 nan 0.000 0.588 174 W N -0.319 120.805 121.300 -0.294 0.000 2.770 174 W HA 0.202 4.861 4.660 -0.001 0.000 0.256 174 W C 1.980 178.411 176.519 -0.147 0.000 1.291 174 W CA 0.714 57.998 57.345 -0.102 0.000 1.396 174 W CB 0.186 29.608 29.460 -0.065 0.000 1.114 174 W HN 0.598 nan 8.180 nan 0.000 0.637 175 D N 0.895 121.303 120.400 0.013 0.000 2.309 175 D HA -0.101 4.538 4.640 -0.001 0.000 0.212 175 D C 1.725 178.033 176.300 0.014 0.000 0.968 175 D CA 1.253 55.230 54.000 -0.039 0.000 0.882 175 D CB -0.188 40.583 40.800 -0.049 0.000 0.918 175 D HN 0.391 nan 8.370 nan 0.000 0.503 176 I N -2.841 117.737 120.570 0.014 0.000 4.025 176 I HA 0.207 4.376 4.170 -0.001 0.000 0.336 176 I C 1.276 177.461 176.117 0.114 0.000 1.390 176 I CA -0.159 61.186 61.300 0.074 0.000 1.099 176 I CB 0.460 38.474 38.000 0.023 0.000 1.049 176 I HN -0.366 nan 8.210 nan 0.000 0.394 177 E N 1.310 121.588 120.200 0.130 0.000 2.268 177 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 177 E C 0.326 177.079 176.600 0.256 0.000 0.995 177 E CA 0.562 57.084 56.400 0.205 0.000 0.836 177 E CB -0.491 29.361 29.700 0.253 0.000 0.763 177 E HN 0.615 nan 8.360 nan 0.000 0.491 178 H N 0.371 119.531 119.070 0.151 0.000 3.237 178 H HA 0.036 4.591 4.556 -0.001 0.000 0.270 178 H C 1.211 176.637 175.328 0.164 0.000 0.900 178 H CA 1.152 57.283 56.048 0.139 0.000 1.415 178 H CB -0.437 29.354 29.762 0.048 0.000 1.484 178 H HN 0.293 nan 8.280 nan 0.000 0.540 179 G N 2.871 111.580 108.800 -0.152 0.000 2.162 179 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.260 179 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.260 179 G C 0.804 175.824 174.900 0.200 0.000 0.976 179 G CA 0.548 45.644 45.100 -0.005 0.000 0.655 179 G HN 1.042 nan 8.290 nan 0.000 0.533 180 G N -1.007 107.909 108.800 0.194 0.000 2.531 180 G HA2 0.509 4.468 3.960 -0.001 0.000 0.253 180 G HA3 0.509 4.468 3.960 -0.001 0.000 0.253 180 G C 1.364 176.385 174.900 0.202 0.000 1.439 180 G CA 0.575 45.782 45.100 0.178 0.000 1.056 180 G HN 0.685 nan 8.290 nan 0.000 0.555 181 V N -0.477 119.545 119.914 0.181 0.000 2.324 181 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 181 V C 2.303 178.496 176.094 0.166 0.000 1.060 181 V CA 2.232 64.601 62.300 0.115 0.000 1.042 181 V CB -0.805 31.029 31.823 0.018 0.000 0.650 181 V HN 0.520 nan 8.190 nan 0.000 0.450 182 F N 1.008 121.057 119.950 0.164 0.000 2.031 182 F HA -0.189 4.338 4.527 -0.001 0.000 0.295 182 F C 2.548 178.484 175.800 0.227 0.000 1.133 182 F CA 2.314 60.443 58.000 0.214 0.000 1.188 182 F CB -0.208 38.994 39.000 0.337 0.000 0.974 182 F HN 0.178 nan 8.300 nan 0.000 0.473 183 E N -0.946 119.541 120.200 0.478 0.000 2.106 183 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 183 E C 2.045 178.747 176.600 0.170 0.000 0.984 183 E CA 1.662 58.265 56.400 0.338 0.000 0.806 183 E CB -0.400 29.520 29.700 0.368 0.000 0.750 183 E HN 0.385 nan 8.360 nan 0.000 0.458 184 T N 0.715 115.378 114.554 0.181 0.000 2.788 184 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 184 T C 2.143 176.884 174.700 0.069 0.000 1.044 184 T CA 1.323 63.514 62.100 0.152 0.000 1.139 184 T CB -0.157 68.846 68.868 0.224 0.000 0.867 184 T HN 0.043 nan 8.240 nan 0.000 0.454 185 S N 1.196 116.905 115.700 0.015 0.000 2.368 185 S HA 0.066 4.536 4.470 -0.001 0.000 0.224 185 S C 2.031 176.593 174.600 -0.064 0.000 1.029 185 S CA 0.769 58.939 58.200 -0.049 0.000 0.988 185 S CB -0.440 62.692 63.200 -0.114 0.000 0.838 185 S HN 0.340 nan 8.310 nan 0.000 0.462 186 L N 0.845 122.017 121.223 -0.085 0.000 2.046 186 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 186 L C 2.549 179.412 176.870 -0.012 0.000 1.077 186 L CA 0.928 55.723 54.840 -0.075 0.000 0.747 186 L CB -0.398 41.618 42.059 -0.072 0.000 0.896 186 L HN 0.331 nan 8.230 nan 0.000 0.432 187 M N -0.779 118.842 119.600 0.035 0.000 2.229 187 M HA -0.167 4.312 4.480 -0.001 0.000 0.264 187 M C 2.319 178.650 176.300 0.052 0.000 1.063 187 M CA 1.614 56.961 55.300 0.079 0.000 1.114 187 M CB -0.805 31.835 32.600 0.067 0.000 1.387 187 M HN 0.264 nan 8.290 nan 0.000 0.420 188 L N -0.496 120.741 121.223 0.023 0.000 2.131 188 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 188 L C 2.554 179.410 176.870 -0.024 0.000 1.092 188 L CA 1.115 55.960 54.840 0.008 0.000 0.759 188 L CB -0.677 41.383 42.059 0.001 0.000 0.903 188 L HN 0.252 nan 8.230 nan 0.000 0.435 189 A N -0.765 122.028 122.820 -0.045 0.000 1.975 189 A HA 0.043 4.363 4.320 -0.001 0.000 0.215 189 A C 2.100 179.613 177.584 -0.120 0.000 1.170 189 A CA 0.822 52.815 52.037 -0.074 0.000 0.656 189 A CB -0.125 18.829 19.000 -0.078 0.000 0.821 189 A HN 0.343 nan 8.150 nan 0.000 0.449 190 L N -3.195 117.945 121.223 -0.138 0.000 2.362 190 L HA 0.173 4.512 4.340 -0.001 0.000 0.204 190 L C 0.102 176.618 176.870 -0.589 0.000 1.060 190 L CA 0.540 55.179 54.840 -0.334 0.000 0.827 190 L CB 0.229 42.134 42.059 -0.257 0.000 1.027 190 L HN 0.370 nan 8.230 nan 0.000 0.474 191 Y N -0.096 120.184 120.300 -0.034 0.000 2.511 191 Y HA 0.257 4.806 4.550 -0.001 0.000 0.356 191 Y C -1.719 174.166 175.900 -0.025 0.000 1.002 191 Y CA -2.132 55.950 58.100 -0.031 0.000 1.127 191 Y CB 0.168 38.605 38.460 -0.040 0.000 1.137 191 Y HN -0.071 nan 8.280 nan 0.000 0.652 192 P HA -0.182 nan 4.420 nan 0.000 0.218 192 P C 0.613 177.943 177.300 0.050 0.000 1.148 192 P CA 1.596 64.719 63.100 0.038 0.000 0.822 192 P CB 0.627 32.329 31.700 0.003 0.000 0.784 193 D N -0.422 120.014 120.400 0.060 0.000 2.310 193 D HA -0.019 4.620 4.640 -0.001 0.000 0.212 193 D C 1.670 177.998 176.300 0.046 0.000 0.965 193 D CA 0.719 54.748 54.000 0.049 0.000 0.879 193 D CB -0.381 40.449 40.800 0.049 0.000 0.921 193 D HN 0.281 nan 8.370 nan 0.000 0.510 194 L N -0.091 121.168 121.223 0.061 0.000 2.628 194 L HA 0.191 4.530 4.340 -0.001 0.000 0.229 194 L C -0.212 176.665 176.870 0.011 0.000 1.137 194 L CA -0.076 54.776 54.840 0.021 0.000 0.909 194 L CB 0.636 42.689 42.059 -0.009 0.000 1.137 194 L HN -0.248 nan 8.230 nan 0.000 0.470 195 V N -0.935 119.002 119.914 0.037 0.000 2.638 195 V HA 0.360 4.479 4.120 -0.001 0.000 0.306 195 V C -1.092 175.043 176.094 0.069 0.000 1.052 195 V CA -0.669 61.660 62.300 0.049 0.000 0.885 195 V CB 2.453 34.318 31.823 0.069 0.000 0.999 195 V HN -0.010 nan 8.190 nan 0.000 0.424 196 D N 3.897 124.356 120.400 0.098 0.000 2.434 196 D HA 0.272 4.911 4.640 -0.001 0.000 0.275 196 D C 0.802 177.180 176.300 0.131 0.000 1.172 196 D CA -0.408 53.649 54.000 0.096 0.000 0.916 196 D CB 1.901 42.751 40.800 0.084 0.000 1.041 196 D HN 0.334 nan 8.370 nan 0.000 0.501 197 L N 1.941 123.224 121.223 0.099 0.000 2.261 197 L HA -0.162 4.177 4.340 -0.001 0.000 0.216 197 L C 1.755 178.640 176.870 0.025 0.000 1.114 197 L CA 1.623 56.499 54.840 0.060 0.000 0.777 197 L CB -0.138 41.937 42.059 0.026 0.000 0.910 197 L HN 0.269 nan 8.230 nan 0.000 0.440 198 D N -1.349 119.075 120.400 0.040 0.000 2.350 198 D HA -0.209 4.431 4.640 -0.001 0.000 0.216 198 D C 1.741 178.069 176.300 0.047 0.000 0.968 198 D CA 0.730 54.748 54.000 0.031 0.000 0.894 198 D CB -0.273 40.546 40.800 0.031 0.000 0.909 198 D HN 0.400 nan 8.370 nan 0.000 0.520 199 R N 0.333 120.883 120.500 0.083 0.000 2.300 199 R HA 0.180 4.520 4.340 -0.001 0.000 0.199 199 R C 0.375 176.741 176.300 0.109 0.000 0.920 199 R CA -0.211 55.965 56.100 0.127 0.000 1.046 199 R CB 0.669 31.080 30.300 0.185 0.000 0.984 199 R HN 0.013 nan 8.270 nan 0.000 0.493 200 V N 2.130 122.041 119.914 -0.006 0.000 2.694 200 V HA -0.049 4.071 4.120 -0.001 0.000 0.306 200 V C 0.392 176.432 176.094 -0.089 0.000 1.054 200 V CA 0.449 62.653 62.300 -0.160 0.000 1.161 200 V CB 1.319 32.964 31.823 -0.297 0.000 0.916 200 V HN -0.070 nan 8.190 nan 0.000 0.490 201 V N 4.401 124.257 119.914 -0.097 0.000 2.333 201 V HA 0.175 4.295 4.120 -0.001 0.000 0.274 201 V C 0.355 176.396 176.094 -0.088 0.000 1.028 201 V CA -0.436 61.836 62.300 -0.047 0.000 0.851 201 V CB 1.342 33.148 31.823 -0.029 0.000 1.000 201 V HN 0.945 nan 8.190 nan 0.000 0.456 202 D N 4.208 124.554 120.400 -0.090 0.000 2.671 202 D HA 0.094 4.734 4.640 -0.001 0.000 0.228 202 D C 0.484 176.719 176.300 -0.108 0.000 1.102 202 D CA -0.172 53.744 54.000 -0.141 0.000 1.044 202 D CB -0.314 40.432 40.800 -0.090 0.000 1.113 202 D HN 0.803 nan 8.370 nan 0.000 0.480 203 H N -0.711 118.332 119.070 -0.044 0.000 2.488 203 H HA 0.631 5.186 4.556 -0.001 0.000 0.347 203 H C -2.393 172.914 175.328 -0.035 0.000 1.174 203 H CA -2.248 53.778 56.048 -0.036 0.000 1.307 203 H CB -0.334 29.407 29.762 -0.035 0.000 1.517 203 H HN -0.014 nan 8.280 nan 0.000 0.554 204 P HA 0.121 nan 4.420 nan 0.000 0.270 204 P C -2.517 174.860 177.300 0.128 0.000 1.223 204 P CA -1.047 62.090 63.100 0.062 0.000 0.785 204 P CB -0.143 31.576 31.700 0.031 0.000 0.923 205 P HA 0.060 nan 4.420 nan 0.000 0.265 205 P C -0.563 176.733 177.300 -0.007 0.000 1.193 205 P CA 0.365 63.478 63.100 0.023 0.000 0.765 205 P CB 0.185 31.864 31.700 -0.035 0.000 0.823 206 A N 3.283 126.103 122.820 -0.001 0.000 2.477 206 A HA 0.474 4.793 4.320 -0.001 0.000 0.246 206 A C 0.548 177.931 177.584 -0.335 0.000 1.078 206 A CA 0.380 52.296 52.037 -0.201 0.000 0.770 206 A CB -0.417 18.501 19.000 -0.136 0.000 1.011 206 A HN 0.591 nan 8.150 nan 0.000 0.494 207 T N -0.390 113.826 114.554 -0.563 0.000 2.893 207 T HA 0.791 5.141 4.350 -0.001 0.000 0.291 207 T C -0.693 173.565 174.700 -0.737 0.000 1.028 207 T CA -0.522 61.314 62.100 -0.439 0.000 0.995 207 T CB 0.944 69.675 68.868 -0.228 0.000 1.051 207 T HN 0.384 nan 8.240 nan 0.000 0.470 208 F N 1.078 120.966 119.950 -0.103 0.000 2.613 208 F HA 0.695 5.222 4.527 -0.001 0.000 0.314 208 F C -2.014 173.660 175.800 -0.210 0.000 1.075 208 F CA -1.963 55.942 58.000 -0.158 0.000 0.945 208 F CB 1.279 40.182 39.000 -0.160 0.000 1.310 208 F HN 0.532 nan 8.300 nan 0.000 0.467 209 P HA 0.223 nan 4.420 nan 0.000 0.276 209 P C -2.493 174.619 177.300 -0.312 0.000 1.261 209 P CA -1.356 61.553 63.100 -0.319 0.000 0.800 209 P CB 0.372 31.654 31.700 -0.697 0.000 1.066 210 P HA 0.077 nan 4.420 nan 0.000 0.246 210 P C -0.928 176.415 177.300 0.073 0.000 1.686 210 P CA 0.282 63.367 63.100 -0.025 0.000 0.867 210 P CB -0.872 30.859 31.700 0.052 0.000 1.733 211 Y N -3.132 117.178 120.300 0.015 0.000 2.689 211 Y HA 0.748 5.298 4.550 -0.001 0.000 0.333 211 Y C -1.538 174.339 175.900 -0.040 0.000 1.208 211 Y CA -1.732 56.368 58.100 -0.000 0.000 1.055 211 Y CB 0.326 38.791 38.460 0.007 0.000 1.304 211 Y HN -0.308 nan 8.280 nan 0.000 0.455 212 D N 0.137 120.658 120.400 0.202 0.000 2.457 212 D HA 0.729 5.368 4.640 -0.001 0.000 0.240 212 D C -1.563 174.710 176.300 -0.045 0.000 1.041 212 D CA -0.426 53.554 54.000 -0.034 0.000 0.861 212 D CB 2.511 43.263 40.800 -0.080 0.000 1.394 212 D HN 0.604 nan 8.370 nan 0.000 0.473 213 V N 2.852 122.583 119.914 -0.306 0.000 2.656 213 V HA 0.595 4.714 4.120 -0.001 0.000 0.307 213 V C -0.963 174.789 176.094 -0.569 0.000 1.051 213 V CA -0.664 61.492 62.300 -0.240 0.000 0.893 213 V CB 1.361 33.162 31.823 -0.036 0.000 0.999 213 V HN 0.433 nan 8.190 nan 0.000 0.426 214 F N 2.675 122.654 119.950 0.050 0.000 2.556 214 F HA 0.692 5.219 4.527 -0.001 0.000 0.314 214 F C -1.859 173.954 175.800 0.022 0.000 1.106 214 F CA -2.058 55.962 58.000 0.034 0.000 0.911 214 F CB 1.106 40.130 39.000 0.040 0.000 1.190 214 F HN 0.353 nan 8.300 nan 0.000 0.448 215 P HA 0.136 nan 4.420 nan 0.000 0.268 215 P C -0.709 176.631 177.300 0.066 0.000 1.208 215 P CA -0.438 62.764 63.100 0.171 0.000 0.777 215 P CB 0.647 32.398 31.700 0.085 0.000 0.875 216 V N 2.050 122.002 119.914 0.063 0.000 2.599 216 V HA -0.024 4.095 4.120 -0.001 0.000 0.300 216 V C 0.009 176.005 176.094 -0.163 0.000 1.034 216 V CA 0.109 62.360 62.300 -0.081 0.000 1.115 216 V CB 0.239 32.060 31.823 -0.004 0.000 0.934 216 V HN 0.544 nan 8.190 nan 0.000 0.485 217 D N 7.994 128.297 120.400 -0.161 0.000 2.380 217 D HA 0.395 5.034 4.640 -0.001 0.000 0.230 217 D C -1.587 174.585 176.300 -0.213 0.000 1.154 217 D CA -2.234 51.674 54.000 -0.154 0.000 0.859 217 D CB 1.848 42.605 40.800 -0.072 0.000 1.045 217 D HN 0.351 nan 8.370 nan 0.000 0.495 218 P HA -0.156 nan 4.420 nan 0.000 0.218 218 P C 0.871 178.122 177.300 -0.083 0.000 1.146 218 P CA 1.244 64.133 63.100 -0.353 0.000 0.820 218 P CB 0.239 31.753 31.700 -0.312 0.000 0.778 219 A N -0.426 122.355 122.820 -0.064 0.000 2.121 219 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 219 A C 1.947 179.532 177.584 0.001 0.000 1.154 219 A CA 0.967 52.990 52.037 -0.022 0.000 0.679 219 A CB -0.756 18.228 19.000 -0.026 0.000 0.795 219 A HN 0.172 nan 8.150 nan 0.000 0.458 220 R N -0.536 119.982 120.500 0.031 0.000 2.317 220 R HA 0.092 4.432 4.340 -0.001 0.000 0.208 220 R C -0.454 175.944 176.300 0.163 0.000 0.914 220 R CA 0.375 56.524 56.100 0.082 0.000 1.060 220 R CB 0.089 30.478 30.300 0.149 0.000 1.015 220 R HN 0.273 nan 8.270 nan 0.000 0.498 221 T N 2.160 116.817 114.554 0.171 0.000 2.807 221 T HA 0.313 4.662 4.350 -0.001 0.000 0.279 221 T C -2.537 172.243 174.700 0.133 0.000 0.993 221 T CA -1.702 60.544 62.100 0.244 0.000 0.970 221 T CB 2.273 71.403 68.868 0.437 0.000 0.950 221 T HN -0.187 nan 8.240 nan 0.000 0.441 222 P HA 0.130 nan 4.420 nan 0.000 0.264 222 P C 0.637 177.949 177.300 0.020 0.000 1.183 222 P CA -0.064 62.938 63.100 -0.164 0.000 0.763 222 P CB 0.403 31.746 31.700 -0.595 0.000 0.807 223 A N 6.364 129.194 122.820 0.016 0.000 1.927 223 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 223 A C -0.341 177.375 177.584 0.220 0.000 1.185 223 A CA 1.945 54.058 52.037 0.126 0.000 0.639 223 A CB -2.455 16.594 19.000 0.081 0.000 0.820 223 A HN 0.524 nan 8.150 nan 0.000 0.451 224 P HA 0.083 nan 4.420 nan 0.000 0.222 224 P C 1.107 178.480 177.300 0.123 0.000 1.147 224 P CA 1.692 64.766 63.100 -0.044 0.000 0.790 224 P CB -0.039 31.509 31.700 -0.254 0.000 0.780 225 G N -2.053 106.816 108.800 0.115 0.000 2.232 225 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.226 225 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.226 225 G C 0.449 175.344 174.900 -0.009 0.000 0.996 225 G CA 0.206 45.204 45.100 -0.169 0.000 0.626 225 G HN 0.515 nan 8.290 nan 0.000 0.509 226 T N -0.205 114.415 114.554 0.111 0.000 2.904 226 T HA 0.676 5.026 4.350 -0.001 0.000 0.290 226 T C 1.459 176.334 174.700 0.292 0.000 1.018 226 T CA -0.138 62.088 62.100 0.210 0.000 1.075 226 T CB 1.767 70.800 68.868 0.276 0.000 0.986 226 T HN 0.257 nan 8.240 nan 0.000 0.523 227 L N 0.992 122.390 121.223 0.292 0.000 2.554 227 L HA 0.242 4.581 4.340 -0.001 0.000 0.225 227 L C 0.995 178.036 176.870 0.286 0.000 1.104 227 L CA -0.106 54.906 54.840 0.287 0.000 0.866 227 L CB -0.094 42.126 42.059 0.268 0.000 1.047 227 L HN 0.968 nan 8.230 nan 0.000 0.468 228 S N -2.439 113.392 115.700 0.218 0.000 2.565 228 S HA 0.302 4.771 4.470 -0.001 0.000 0.269 228 S C -0.645 173.863 174.600 -0.154 0.000 1.153 228 S CA -0.703 57.514 58.200 0.027 0.000 0.835 228 S CB 1.902 65.130 63.200 0.047 0.000 1.122 228 S HN -0.060 nan 8.310 nan 0.000 0.462 229 S N 0.415 115.934 115.700 -0.302 0.000 2.548 229 S HA 0.557 5.027 4.470 -0.001 0.000 0.277 229 S C 0.836 175.348 174.600 -0.146 0.000 1.315 229 S CA -0.086 57.933 58.200 -0.302 0.000 1.050 229 S CB 0.477 63.491 63.200 -0.310 0.000 0.918 229 S HN 1.520 nan 8.310 nan 0.000 0.497 230 A N 4.639 127.352 122.820 -0.178 0.000 2.415 230 A HA 0.261 4.580 4.320 -0.001 0.000 0.248 230 A C 1.718 179.219 177.584 -0.138 0.000 1.299 230 A CA -0.146 51.819 52.037 -0.120 0.000 0.899 230 A CB -0.316 18.616 19.000 -0.114 0.000 0.997 230 A HN 0.950 nan 8.150 nan 0.000 0.506 231 K N 0.547 120.860 120.400 -0.144 0.000 2.113 231 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 231 K C 1.511 178.063 176.600 -0.080 0.000 1.047 231 K CA 1.956 58.175 56.287 -0.112 0.000 0.928 231 K CB -0.157 32.283 32.500 -0.100 0.000 0.716 231 K HN 0.536 nan 8.250 nan 0.000 0.446 232 T N -1.844 112.665 114.554 -0.075 0.000 3.188 232 T HA 0.368 4.718 4.350 -0.001 0.000 0.250 232 T C 0.393 175.041 174.700 -0.087 0.000 1.077 232 T CA -0.140 61.915 62.100 -0.074 0.000 0.967 232 T CB 0.243 69.066 68.868 -0.076 0.000 1.006 232 T HN 0.234 nan 8.240 nan 0.000 0.552 233 A N 1.732 124.509 122.820 -0.073 0.000 2.386 233 A HA 0.672 4.991 4.320 -0.001 0.000 0.248 233 A C 0.585 178.135 177.584 -0.055 0.000 1.082 233 A CA -0.287 51.712 52.037 -0.063 0.000 0.789 233 A CB 0.269 19.256 19.000 -0.021 0.000 1.025 233 A HN 0.992 nan 8.150 nan 0.000 0.490 234 S N -0.029 115.635 115.700 -0.060 0.000 2.567 234 S HA 0.438 4.907 4.470 -0.001 0.000 0.270 234 S C 0.481 175.049 174.600 -0.053 0.000 1.152 234 S CA -0.240 57.930 58.200 -0.050 0.000 0.835 234 S CB 1.145 64.312 63.200 -0.056 0.000 1.115 234 S HN 1.054 nan 8.310 nan 0.000 0.459 235 R N 0.652 121.127 120.500 -0.043 0.000 2.148 235 R HA 0.010 4.350 4.340 -0.001 0.000 0.227 235 R C 0.971 177.237 176.300 -0.056 0.000 1.103 235 R CA 1.674 57.745 56.100 -0.047 0.000 0.983 235 R CB -0.626 29.650 30.300 -0.040 0.000 0.874 235 R HN 0.646 nan 8.270 nan 0.000 0.451 236 E N 1.324 121.492 120.200 -0.053 0.000 2.106 236 E HA -0.081 4.268 4.350 -0.001 0.000 0.192 236 E C 1.752 178.314 176.600 -0.063 0.000 0.984 236 E CA 1.377 57.745 56.400 -0.052 0.000 0.806 236 E CB 0.047 29.721 29.700 -0.045 0.000 0.750 236 E HN 0.384 nan 8.360 nan 0.000 0.458 237 K N -0.266 120.086 120.400 -0.080 0.000 2.097 237 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 237 K C 2.202 178.732 176.600 -0.116 0.000 1.050 237 K CA 1.122 57.346 56.287 -0.104 0.000 0.938 237 K CB -0.284 32.133 32.500 -0.138 0.000 0.718 237 K HN 0.217 nan 8.250 nan 0.000 0.442 238 G N 1.484 110.217 108.800 -0.112 0.000 2.422 238 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 238 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 238 G C 1.173 176.013 174.900 -0.100 0.000 1.146 238 G CA 0.631 45.656 45.100 -0.125 0.000 0.769 238 G HN 0.321 nan 8.290 nan 0.000 0.547 239 E N -0.336 119.819 120.200 -0.075 0.000 2.106 239 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 239 E C 2.356 178.929 176.600 -0.045 0.000 0.984 239 E CA 0.687 57.052 56.400 -0.059 0.000 0.806 239 E CB -0.146 29.525 29.700 -0.049 0.000 0.750 239 E HN 0.360 nan 8.360 nan 0.000 0.458 240 L N 1.189 122.386 121.223 -0.044 0.000 2.017 240 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 240 L C 2.057 178.925 176.870 -0.004 0.000 1.073 240 L CA 1.554 56.382 54.840 -0.020 0.000 0.745 240 L CB -0.305 41.741 42.059 -0.021 0.000 0.894 240 L HN 0.094 nan 8.230 nan 0.000 0.432 241 I N -0.965 119.583 120.570 -0.036 0.000 2.163 241 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 241 I C 2.414 178.543 176.117 0.019 0.000 1.085 241 I CA 1.383 62.672 61.300 -0.019 0.000 1.347 241 I CB -0.435 37.420 38.000 -0.241 0.000 1.044 241 I HN 0.350 nan 8.210 nan 0.000 0.408 242 L N 1.038 122.241 121.223 -0.033 0.000 2.017 242 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 242 L C 2.457 179.325 176.870 -0.005 0.000 1.073 242 L CA 2.007 56.830 54.840 -0.029 0.000 0.745 242 L CB -0.641 41.382 42.059 -0.060 0.000 0.894 242 L HN 0.165 nan 8.230 nan 0.000 0.432 243 E N -0.818 119.381 120.200 -0.002 0.000 2.077 243 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 243 E C 2.061 178.681 176.600 0.033 0.000 0.989 243 E CA 1.724 58.127 56.400 0.006 0.000 0.800 243 E CB -0.386 29.316 29.700 0.004 0.000 0.746 243 E HN 0.348 nan 8.360 nan 0.000 0.452 244 V N -0.231 119.721 119.914 0.065 0.000 2.343 244 V HA -0.318 3.802 4.120 -0.001 0.000 0.247 244 V C 2.535 178.709 176.094 0.134 0.000 1.051 244 V CA 1.765 64.130 62.300 0.109 0.000 1.036 244 V CB -0.535 31.378 31.823 0.150 0.000 0.654 244 V HN 0.451 nan 8.190 nan 0.000 0.451 245 C N -0.745 118.636 119.300 0.135 0.000 2.476 245 C HA -0.069 4.390 4.460 -0.001 0.000 0.278 245 C C 2.758 177.720 174.990 -0.048 0.000 1.274 245 C CA 0.673 59.755 59.018 0.107 0.000 1.713 245 C CB -0.717 27.133 27.740 0.182 0.000 2.039 245 C HN 0.428 nan 8.230 nan 0.000 0.484 246 V N 0.831 120.725 119.914 -0.032 0.000 2.332 246 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 246 V C 2.535 178.593 176.094 -0.059 0.000 1.055 246 V CA 2.342 64.605 62.300 -0.063 0.000 1.038 246 V CB -0.815 30.982 31.823 -0.044 0.000 0.651 246 V HN 0.530 nan 8.190 nan 0.000 0.450 247 Q N 0.759 120.548 119.800 -0.018 0.000 2.046 247 Q HA -0.059 4.280 4.340 -0.001 0.000 0.200 247 Q C 2.203 178.211 176.000 0.013 0.000 0.975 247 Q CA 2.189 57.993 55.803 0.003 0.000 0.836 247 Q CB -0.982 27.773 28.738 0.029 0.000 0.896 247 Q HN 0.531 nan 8.270 nan 0.000 0.428 248 G N 0.409 109.236 108.800 0.046 0.000 2.418 248 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 248 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 248 G C 1.449 176.323 174.900 -0.043 0.000 1.158 248 G CA 1.005 46.197 45.100 0.154 0.000 0.771 248 G HN 0.414 nan 8.290 nan 0.000 0.545 249 I N 1.262 121.559 120.570 -0.454 0.000 2.286 249 I HA -0.082 4.088 4.170 -0.001 0.000 0.245 249 I C 3.270 179.277 176.117 -0.184 0.000 1.104 249 I CA 0.807 61.757 61.300 -0.583 0.000 1.397 249 I CB -0.188 37.436 38.000 -0.627 0.000 1.072 249 I HN 0.229 nan 8.210 nan 0.000 0.417 250 A N 0.679 123.431 122.820 -0.113 0.000 1.908 250 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 250 A C 1.949 179.530 177.584 -0.006 0.000 1.181 250 A CA 2.126 54.138 52.037 -0.043 0.000 0.627 250 A CB -0.576 18.403 19.000 -0.034 0.000 0.818 250 A HN 0.339 nan 8.150 nan 0.000 0.445 251 D N -0.022 120.383 120.400 0.009 0.000 2.144 251 D HA -0.015 4.625 4.640 -0.001 0.000 0.200 251 D C 2.235 178.562 176.300 0.045 0.000 0.978 251 D CA 1.431 55.452 54.000 0.034 0.000 0.833 251 D CB -0.455 40.377 40.800 0.053 0.000 0.961 251 D HN 0.424 nan 8.370 nan 0.000 0.470 252 A N 0.789 123.652 122.820 0.072 0.000 1.902 252 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 252 A C 2.352 179.948 177.584 0.020 0.000 1.181 252 A CA 0.887 52.977 52.037 0.087 0.000 0.623 252 A CB -0.672 18.458 19.000 0.216 0.000 0.818 252 A HN 0.200 nan 8.150 nan 0.000 0.443 253 I N -0.985 119.605 120.570 0.033 0.000 2.315 253 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 253 I C 2.676 178.840 176.117 0.079 0.000 1.117 253 I CA 1.021 62.367 61.300 0.077 0.000 1.404 253 I CB -0.348 37.736 38.000 0.139 0.000 1.071 253 I HN 0.288 nan 8.210 nan 0.000 0.419 254 R N 0.541 121.072 120.500 0.052 0.000 2.115 254 R HA -0.199 4.140 4.340 -0.001 0.000 0.230 254 R C 2.168 178.481 176.300 0.021 0.000 1.111 254 R CA 1.424 57.552 56.100 0.047 0.000 0.976 254 R CB -0.283 30.035 30.300 0.030 0.000 0.870 254 R HN 0.329 nan 8.270 nan 0.000 0.445 255 E N 1.232 121.429 120.200 -0.005 0.000 2.072 255 E HA -0.156 4.194 4.350 -0.001 0.000 0.190 255 E C 1.593 178.142 176.600 -0.084 0.000 0.982 255 E CA 1.327 57.710 56.400 -0.029 0.000 0.803 255 E CB 0.125 29.812 29.700 -0.021 0.000 0.755 255 E HN 0.156 nan 8.360 nan 0.000 0.453 256 E N -0.831 119.262 120.200 -0.178 0.000 2.250 256 E HA -0.008 4.342 4.350 -0.001 0.000 0.192 256 E C -0.115 176.205 176.600 -0.467 0.000 0.986 256 E CA 0.402 56.566 56.400 -0.393 0.000 0.849 256 E CB 0.179 29.501 29.700 -0.629 0.000 0.797 256 E HN 0.258 nan 8.360 nan 0.000 0.482 257 F N 1.915 121.859 119.950 -0.010 0.000 2.523 257 F HA 0.289 4.816 4.527 -0.001 0.000 0.322 257 F C -2.136 173.651 175.800 -0.023 0.000 1.361 257 F CA -3.164 54.821 58.000 -0.025 0.000 1.151 257 F CB 0.695 39.674 39.000 -0.034 0.000 1.391 257 F HN -0.196 nan 8.300 nan 0.000 0.566 258 P HA 0.168 nan 4.420 nan 0.000 0.272 258 P C -2.077 175.259 177.300 0.060 0.000 1.223 258 P CA -0.774 62.368 63.100 0.069 0.000 0.784 258 P CB 0.542 32.264 31.700 0.036 0.000 0.923 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.110 63.100 0.016 0.000 0.800 259 P CB 0.000 31.704 31.700 0.007 0.000 0.726