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 2zbt_1_A DATA FIRST_RESID 3 DATA SEQUENCE GGMEKGTFQI KTGFAEMFKG GVIMDVTTPE QAVIAEEAGA VAVMALERVP DATA SEQUENCE ADIRAQGGVA RMSDPKIIKE IMAAVSIPVM AKVRIGHFVE AMILEAIGVD DATA SEQUENCE FIDESEVLTP ADEEHHIDKW KFKVPFVCGA RNLGEALRRI AEGAAMIRTK DATA SEQUENCE GEAGTGNVVE AVRHARTMWK EIRYVQSLRE DELMAYAKEI GAPFELVKWV DATA SEQUENCE HDHGRLPVVN FAAGGIATPA DAALMMHLGM DGVFVGSGIF KSGDPRKRAR DATA SEQUENCE AIVRAVAHYN DPEVLAEVSE DLGEPM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.905 174.900 0.008 0.000 0.946 3 G CA 0.000 45.104 45.100 0.007 0.000 0.502 4 G N 0.525 109.331 108.800 0.009 0.000 3.166 4 G HA2 0.720 4.680 3.960 0.000 0.000 0.267 4 G HA3 0.720 4.680 3.960 0.000 0.000 0.267 4 G C -0.879 174.029 174.900 0.014 0.000 1.256 4 G CA -0.877 44.229 45.100 0.011 0.000 0.859 4 G HN 0.567 nan 8.290 nan 0.000 0.590 5 M N 1.363 120.972 119.600 0.015 0.000 2.106 5 M HA 0.361 4.841 4.480 0.000 0.000 0.288 5 M C -0.650 175.662 176.300 0.019 0.000 0.941 5 M CA -0.658 54.654 55.300 0.020 0.000 0.934 5 M CB 1.105 33.719 32.600 0.022 0.000 1.551 5 M HN 0.760 nan 8.290 nan 0.000 0.437 6 E N 3.324 123.536 120.200 0.021 0.000 2.344 6 E HA 0.140 4.490 4.350 0.000 0.000 0.270 6 E C -0.653 175.962 176.600 0.025 0.000 1.021 6 E CA -0.119 56.293 56.400 0.019 0.000 0.887 6 E CB 0.965 30.676 29.700 0.018 0.000 0.997 6 E HN 0.420 nan 8.360 nan 0.000 0.429 7 K N 3.406 123.818 120.400 0.020 0.000 2.292 7 K HA 0.244 4.564 4.320 0.000 0.000 0.290 7 K C 0.006 176.622 176.600 0.027 0.000 1.083 7 K CA -0.366 55.935 56.287 0.023 0.000 0.918 7 K CB 1.246 33.753 32.500 0.011 0.000 1.089 7 K HN 0.528 nan 8.250 nan 0.000 0.473 8 G N 1.711 110.539 108.800 0.048 0.000 2.425 8 G HA2 0.426 4.386 3.960 0.000 0.000 0.302 8 G HA3 0.426 4.386 3.960 0.000 0.000 0.302 8 G C -0.324 174.620 174.900 0.074 0.000 1.159 8 G CA -0.343 44.796 45.100 0.064 0.000 0.865 8 G HN 0.521 nan 8.290 nan 0.000 0.515 9 T N -1.611 112.982 114.554 0.065 0.000 2.903 9 T HA 0.782 5.132 4.350 0.000 0.000 0.299 9 T C -0.791 173.963 174.700 0.091 0.000 1.093 9 T CA -0.823 61.286 62.100 0.015 0.000 1.002 9 T CB 1.820 70.650 68.868 -0.063 0.000 1.127 9 T HN 1.289 nan 8.240 nan 0.000 0.488 10 F N -1.035 118.870 119.950 -0.075 0.000 2.686 10 F HA 0.790 5.317 4.527 0.000 0.000 0.311 10 F C -1.254 174.469 175.800 -0.129 0.000 1.128 10 F CA -1.222 56.699 58.000 -0.132 0.000 0.946 10 F CB 1.405 40.358 39.000 -0.077 0.000 1.336 10 F HN 0.715 nan 8.300 nan 0.000 0.457 11 Q N 1.459 121.225 119.800 -0.057 0.000 2.445 11 Q HA 0.796 5.136 4.340 0.000 0.000 0.281 11 Q C -1.476 174.704 176.000 0.300 0.000 1.101 11 Q CA -1.205 54.563 55.803 -0.059 0.000 0.833 11 Q CB 3.378 32.007 28.738 -0.181 0.000 1.416 11 Q HN 0.694 nan 8.270 nan 0.000 0.451 12 I N 0.999 121.731 120.570 0.269 0.000 2.512 12 I HA 0.245 4.415 4.170 0.000 0.000 0.287 12 I C -0.567 175.705 176.117 0.258 0.000 1.069 12 I CA -0.734 60.722 61.300 0.260 0.000 1.056 12 I CB 1.885 39.859 38.000 -0.043 0.000 1.229 12 I HN 0.327 nan 8.210 nan 0.000 0.429 13 K N 5.518 126.073 120.400 0.258 0.000 2.121 13 K HA 0.158 4.478 4.320 0.000 0.000 0.235 13 K C 0.236 177.019 176.600 0.306 0.000 1.200 13 K CA -0.089 56.373 56.287 0.291 0.000 1.115 13 K CB -0.049 32.504 32.500 0.088 0.000 1.474 13 K HN 0.681 nan 8.250 nan 0.000 0.295 14 T N -3.073 111.608 114.554 0.211 0.000 2.912 14 T HA 0.460 4.810 4.350 0.000 0.000 0.280 14 T C 1.150 175.853 174.700 0.006 0.000 0.989 14 T CA -0.001 62.170 62.100 0.119 0.000 0.995 14 T CB 1.721 70.613 68.868 0.040 0.000 1.077 14 T HN 0.614 nan 8.240 nan 0.000 0.531 15 G N -0.036 108.748 108.800 -0.027 0.000 2.179 15 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 15 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 15 G C 0.353 175.090 174.900 -0.270 0.000 0.977 15 G CA 0.350 45.344 45.100 -0.177 0.000 0.641 15 G HN 0.650 nan 8.290 nan 0.000 0.533 16 F N 0.232 120.230 119.950 0.080 0.000 2.582 16 F HA 0.518 5.046 4.527 0.000 0.000 0.290 16 F C 2.457 178.386 175.800 0.215 0.000 1.115 16 F CA 1.247 59.326 58.000 0.131 0.000 1.445 16 F CB 0.193 39.266 39.000 0.122 0.000 1.126 16 F HN 0.309 nan 8.300 nan 0.000 0.574 17 A N -0.986 122.042 122.820 0.346 0.000 2.390 17 A HA 0.196 4.516 4.320 0.000 0.000 0.232 17 A C 1.592 179.175 177.584 -0.001 0.000 1.233 17 A CA 0.102 52.259 52.037 0.200 0.000 0.907 17 A CB -0.227 18.928 19.000 0.259 0.000 0.967 17 A HN 0.087 nan 8.150 nan 0.000 0.512 18 E N 0.581 120.779 120.200 -0.004 0.000 2.171 18 E HA -0.253 4.097 4.350 0.000 0.000 0.197 18 E C 1.997 178.547 176.600 -0.083 0.000 0.997 18 E CA 1.884 58.281 56.400 -0.006 0.000 0.810 18 E CB -0.696 29.000 29.700 -0.006 0.000 0.738 18 E HN 0.875 nan 8.360 nan 0.000 0.467 19 M N -1.837 117.600 119.600 -0.272 0.000 2.539 19 M HA -0.015 4.465 4.480 0.000 0.000 0.261 19 M C 0.676 176.805 176.300 -0.284 0.000 1.069 19 M CA 1.303 56.405 55.300 -0.329 0.000 1.081 19 M CB -0.131 32.189 32.600 -0.466 0.000 1.412 19 M HN -0.072 nan 8.290 nan 0.000 0.482 20 F N 1.205 121.167 119.950 0.019 0.000 2.746 20 F HA 0.359 4.886 4.527 0.000 0.000 0.297 20 F C 0.699 176.624 175.800 0.207 0.000 1.113 20 F CA -0.606 57.419 58.000 0.042 0.000 1.367 20 F CB -0.380 38.512 39.000 -0.180 0.000 1.111 20 F HN 0.008 nan 8.300 nan 0.000 0.590 21 K N 0.583 121.162 120.400 0.299 0.000 2.511 21 K HA 0.202 4.522 4.320 0.000 0.000 0.280 21 K C 1.315 177.992 176.600 0.129 0.000 1.008 21 K CA 0.973 57.404 56.287 0.239 0.000 1.050 21 K CB -0.185 32.405 32.500 0.151 0.000 0.889 21 K HN 0.396 nan 8.250 nan 0.000 0.484 22 G N 1.655 110.475 108.800 0.034 0.000 2.148 22 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 22 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 22 G C 0.352 175.229 174.900 -0.039 0.000 0.981 22 G CA 0.087 45.170 45.100 -0.028 0.000 0.670 22 G HN 0.890 nan 8.290 nan 0.000 0.528 23 G N -1.879 106.920 108.800 -0.002 0.000 2.932 23 G HA2 0.783 4.743 3.960 0.000 0.000 0.283 23 G HA3 0.783 4.743 3.960 0.000 0.000 0.283 23 G C -0.877 173.985 174.900 -0.064 0.000 1.336 23 G CA -0.144 44.966 45.100 0.018 0.000 1.056 23 G HN 0.953 nan 8.290 nan 0.000 0.522 24 V N 0.424 120.321 119.914 -0.028 0.000 2.540 24 V HA 0.465 4.585 4.120 0.000 0.000 0.302 24 V C -0.421 175.639 176.094 -0.057 0.000 1.035 24 V CA -0.505 61.758 62.300 -0.063 0.000 0.873 24 V CB 1.546 33.337 31.823 -0.053 0.000 0.992 24 V HN 0.548 nan 8.190 nan 0.000 0.428 25 I N 5.301 125.795 120.570 -0.126 0.000 2.378 25 I HA 0.503 4.673 4.170 0.000 0.000 0.291 25 I C -0.293 175.834 176.117 0.016 0.000 0.992 25 I CA -0.281 60.923 61.300 -0.160 0.000 1.154 25 I CB 1.650 39.356 38.000 -0.489 0.000 1.315 25 I HN 0.446 nan 8.210 nan 0.000 0.448 26 M N 4.651 124.286 119.600 0.058 0.000 2.364 26 M HA 0.361 4.841 4.480 0.000 0.000 0.334 26 M C -1.016 175.377 176.300 0.156 0.000 1.107 26 M CA -0.888 54.486 55.300 0.124 0.000 0.988 26 M CB 1.594 34.281 32.600 0.145 0.000 1.673 26 M HN 0.336 nan 8.290 nan 0.000 0.441 27 D N 2.694 123.197 120.400 0.171 0.000 2.390 27 D HA 0.352 4.992 4.640 0.000 0.000 0.249 27 D C -0.650 175.755 176.300 0.174 0.000 1.144 27 D CA 0.186 54.269 54.000 0.139 0.000 0.880 27 D CB 0.933 41.803 40.800 0.117 0.000 1.182 27 D HN 0.406 nan 8.370 nan 0.000 0.451 28 V N -0.311 119.642 119.914 0.065 0.000 2.841 28 V HA 0.641 4.762 4.120 0.000 0.000 0.310 28 V C 0.688 176.735 176.094 -0.079 0.000 1.090 28 V CA -0.732 61.538 62.300 -0.050 0.000 0.930 28 V CB 1.684 33.450 31.823 -0.094 0.000 1.014 28 V HN 0.587 nan 8.190 nan 0.000 0.425 29 T N -0.891 113.582 114.554 -0.135 0.000 3.023 29 T HA 0.355 4.705 4.350 0.000 0.000 0.253 29 T C 0.634 175.269 174.700 -0.108 0.000 1.038 29 T CA 0.658 62.702 62.100 -0.094 0.000 0.962 29 T CB -0.155 68.672 68.868 -0.068 0.000 1.018 29 T HN 1.442 nan 8.240 nan 0.000 0.521 30 T N -1.898 112.561 114.554 -0.157 0.000 2.843 30 T HA 0.552 4.902 4.350 0.000 0.000 0.302 30 T C -2.726 171.894 174.700 -0.133 0.000 1.232 30 T CA -1.558 60.464 62.100 -0.130 0.000 1.009 30 T CB 1.817 70.605 68.868 -0.134 0.000 1.254 30 T HN -0.352 nan 8.240 nan 0.000 0.504 31 P HA -0.015 nan 4.420 nan 0.000 0.217 31 P C 1.097 178.348 177.300 -0.082 0.000 1.150 31 P CA 1.017 64.076 63.100 -0.069 0.000 0.832 31 P CB 0.095 31.768 31.700 -0.045 0.000 0.787 32 E N -0.289 119.854 120.200 -0.096 0.000 2.077 32 E HA -0.197 4.153 4.350 0.000 0.000 0.193 32 E C 2.124 178.636 176.600 -0.145 0.000 0.989 32 E CA 1.286 57.631 56.400 -0.091 0.000 0.800 32 E CB -0.871 28.780 29.700 -0.081 0.000 0.746 32 E HN 0.414 nan 8.360 nan 0.000 0.452 33 Q N -0.167 119.447 119.800 -0.310 0.000 2.119 33 Q HA -0.011 4.329 4.340 0.000 0.000 0.201 33 Q C 2.242 178.074 176.000 -0.280 0.000 0.972 33 Q CA 1.155 56.572 55.803 -0.643 0.000 0.847 33 Q CB -0.180 27.797 28.738 -1.268 0.000 0.903 33 Q HN 0.301 nan 8.270 nan 0.000 0.433 34 A N 0.667 123.388 122.820 -0.165 0.000 1.908 34 A HA -0.153 4.167 4.320 0.000 0.000 0.218 34 A C 2.358 179.949 177.584 0.012 0.000 1.181 34 A CA 1.433 53.444 52.037 -0.042 0.000 0.627 34 A CB -0.744 18.233 19.000 -0.039 0.000 0.818 34 A HN 0.205 nan 8.150 nan 0.000 0.445 35 V N 0.233 120.146 119.914 -0.002 0.000 2.343 35 V HA -0.268 3.852 4.120 0.000 0.000 0.247 35 V C 2.419 178.550 176.094 0.062 0.000 1.051 35 V CA 1.991 64.306 62.300 0.025 0.000 1.036 35 V CB -0.686 31.144 31.823 0.012 0.000 0.654 35 V HN 0.574 nan 8.190 nan 0.000 0.451 36 I N 0.429 121.055 120.570 0.092 0.000 2.226 36 I HA -0.254 3.916 4.170 0.000 0.000 0.245 36 I C 2.687 178.917 176.117 0.188 0.000 1.100 36 I CA 1.513 62.915 61.300 0.169 0.000 1.374 36 I CB -0.611 37.580 38.000 0.319 0.000 1.057 36 I HN 0.303 nan 8.210 nan 0.000 0.413 37 A N 0.334 123.297 122.820 0.238 0.000 1.877 37 A HA -0.282 4.038 4.320 0.000 0.000 0.216 37 A C 2.320 179.969 177.584 0.108 0.000 1.186 37 A CA 2.054 54.210 52.037 0.199 0.000 0.620 37 A CB -0.676 18.462 19.000 0.229 0.000 0.822 37 A HN 0.508 nan 8.150 nan 0.000 0.443 38 E N -0.139 120.113 120.200 0.088 0.000 2.077 38 E HA -0.209 4.141 4.350 0.000 0.000 0.193 38 E C 1.833 178.467 176.600 0.058 0.000 0.989 38 E CA 1.303 57.742 56.400 0.065 0.000 0.800 38 E CB -0.134 29.598 29.700 0.054 0.000 0.746 38 E HN 0.752 nan 8.360 nan 0.000 0.452 39 E N -0.186 120.050 120.200 0.060 0.000 2.274 39 E HA -0.113 4.237 4.350 0.000 0.000 0.194 39 E C 1.814 178.443 176.600 0.047 0.000 0.996 39 E CA 0.629 57.059 56.400 0.050 0.000 0.840 39 E CB 0.041 29.771 29.700 0.050 0.000 0.772 39 E HN 0.304 nan 8.360 nan 0.000 0.491 40 A N 0.404 123.256 122.820 0.053 0.000 2.119 40 A HA 0.185 4.505 4.320 0.000 0.000 0.216 40 A C 1.809 179.413 177.584 0.034 0.000 1.152 40 A CA 1.056 53.117 52.037 0.039 0.000 0.708 40 A CB -0.045 18.975 19.000 0.033 0.000 0.805 40 A HN 0.347 nan 8.150 nan 0.000 0.460 41 G N -2.441 106.383 108.800 0.040 0.000 2.175 41 G HA2 0.213 4.173 3.960 0.000 0.000 0.182 41 G HA3 0.213 4.173 3.960 0.000 0.000 0.182 41 G C 0.355 175.278 174.900 0.038 0.000 1.003 41 G CA 0.065 45.187 45.100 0.037 0.000 0.666 41 G HN 1.442 nan 8.290 nan 0.000 0.506 42 A N 0.239 123.085 122.820 0.043 0.000 2.531 42 A HA 0.583 4.903 4.320 0.000 0.000 0.236 42 A C 1.820 179.438 177.584 0.056 0.000 1.062 42 A CA 0.818 52.879 52.037 0.039 0.000 0.760 42 A CB 0.583 19.611 19.000 0.047 0.000 0.995 42 A HN 1.595 nan 8.150 nan 0.000 0.501 43 V N -0.991 118.961 119.914 0.064 0.000 3.406 43 V HA 0.534 4.654 4.120 0.000 0.000 0.263 43 V C 0.716 176.899 176.094 0.149 0.000 1.172 43 V CA 1.010 63.395 62.300 0.142 0.000 1.140 43 V CB -1.668 30.306 31.823 0.253 0.000 0.784 43 V HN 1.906 nan 8.190 nan 0.000 0.467 44 A N -0.197 122.627 122.820 0.007 0.000 2.544 44 A HA 0.753 5.073 4.320 0.000 0.000 0.291 44 A C -0.952 176.603 177.584 -0.049 0.000 1.055 44 A CA 0.024 52.034 52.037 -0.045 0.000 0.651 44 A CB 1.398 20.220 19.000 -0.298 0.000 1.296 44 A HN 1.374 nan 8.150 nan 0.000 0.431 45 V N -2.029 117.874 119.914 -0.019 0.000 2.914 45 V HA 0.922 5.042 4.120 0.000 0.000 0.314 45 V C -0.475 175.626 176.094 0.011 0.000 1.084 45 V CA -0.775 61.535 62.300 0.015 0.000 0.963 45 V CB 1.821 33.665 31.823 0.034 0.000 1.025 45 V HN 1.374 nan 8.190 nan 0.000 0.432 46 M N 4.021 123.645 119.600 0.039 0.000 2.044 46 M HA 0.806 5.286 4.480 0.000 0.000 0.333 46 M C -0.011 176.296 176.300 0.013 0.000 1.004 46 M CA -0.527 54.790 55.300 0.029 0.000 0.954 46 M CB 0.436 33.071 32.600 0.058 0.000 1.468 46 M HN 1.212 nan 8.290 nan 0.000 0.414 47 A N 6.331 129.147 122.820 -0.006 0.000 2.454 47 A HA 0.634 4.954 4.320 0.000 0.000 0.260 47 A C -1.004 176.565 177.584 -0.026 0.000 1.106 47 A CA -0.171 51.855 52.037 -0.019 0.000 0.780 47 A CB -0.167 18.820 19.000 -0.023 0.000 1.044 47 A HN 0.901 nan 8.150 nan 0.000 0.498 48 L N 2.003 123.209 121.223 -0.027 0.000 2.410 48 L HA 0.344 4.684 4.340 0.000 0.000 0.270 48 L C 1.112 177.962 176.870 -0.032 0.000 0.983 48 L CA -0.365 54.459 54.840 -0.028 0.000 0.822 48 L CB 2.131 44.180 42.059 -0.016 0.000 1.285 48 L HN 1.020 nan 8.230 nan 0.000 0.409 49 E N 2.627 122.807 120.200 -0.033 0.000 2.158 49 E HA 0.036 4.386 4.350 0.000 0.000 0.191 49 E C 0.508 177.091 176.600 -0.028 0.000 0.982 49 E CA 0.651 57.031 56.400 -0.033 0.000 0.823 49 E CB 0.654 30.334 29.700 -0.033 0.000 0.766 49 E HN 0.508 nan 8.360 nan 0.000 0.468 50 R N -0.515 119.971 120.500 -0.024 0.000 2.680 50 R HA 0.284 4.624 4.340 0.000 0.000 0.269 50 R C -1.596 174.697 176.300 -0.012 0.000 1.026 50 R CA -0.722 55.368 56.100 -0.017 0.000 0.889 50 R CB 1.951 32.241 30.300 -0.017 0.000 1.241 50 R HN -0.063 nan 8.270 nan 0.000 0.463 51 V N 5.321 125.233 119.914 -0.003 0.000 2.446 51 V HA 0.094 4.215 4.120 0.000 0.000 0.276 51 V C -1.663 174.429 176.094 -0.003 0.000 1.030 51 V CA -0.975 61.327 62.300 0.003 0.000 1.033 51 V CB 1.079 32.910 31.823 0.014 0.000 0.993 51 V HN 0.777 nan 8.190 nan 0.000 0.477 52 P HA -0.208 nan 4.420 nan 0.000 0.215 52 P C 1.654 178.950 177.300 -0.007 0.000 1.157 52 P CA 1.915 65.007 63.100 -0.013 0.000 0.874 52 P CB 0.199 31.887 31.700 -0.019 0.000 0.790 53 A N -0.141 122.677 122.820 -0.003 0.000 1.917 53 A HA -0.260 4.060 4.320 0.000 0.000 0.219 53 A C 1.947 179.532 177.584 0.001 0.000 1.182 53 A CA 2.372 54.410 52.037 0.001 0.000 0.633 53 A CB -1.505 17.498 19.000 0.005 0.000 0.819 53 A HN 0.126 nan 8.150 nan 0.000 0.448 54 D N 0.012 120.414 120.400 0.003 0.000 2.097 54 D HA -0.102 4.539 4.640 0.000 0.000 0.197 54 D C 1.858 178.158 176.300 -0.001 0.000 0.984 54 D CA 1.197 55.198 54.000 0.002 0.000 0.826 54 D CB -0.428 40.375 40.800 0.004 0.000 0.973 54 D HN 0.537 nan 8.370 nan 0.000 0.460 55 I N 0.509 121.077 120.570 -0.004 0.000 2.163 55 I HA -0.259 3.911 4.170 0.000 0.000 0.243 55 I C 2.607 178.721 176.117 -0.006 0.000 1.085 55 I CA 0.987 62.283 61.300 -0.006 0.000 1.347 55 I CB -0.211 37.783 38.000 -0.010 0.000 1.044 55 I HN -0.060 nan 8.210 nan 0.000 0.408 56 R N 1.190 121.687 120.500 -0.006 0.000 2.081 56 R HA -0.168 4.172 4.340 0.000 0.000 0.235 56 R C 2.393 178.691 176.300 -0.003 0.000 1.131 56 R CA 1.591 57.688 56.100 -0.005 0.000 0.960 56 R CB -0.258 30.039 30.300 -0.005 0.000 0.856 56 R HN 0.358 nan 8.270 nan 0.000 0.436 57 A N 0.619 123.438 122.820 -0.001 0.000 1.972 57 A HA -0.178 4.142 4.320 0.000 0.000 0.219 57 A C 1.822 179.406 177.584 -0.001 0.000 1.169 57 A CA 1.321 53.358 52.037 -0.000 0.000 0.635 57 A CB -0.307 18.694 19.000 0.001 0.000 0.810 57 A HN 0.506 nan 8.150 nan 0.000 0.446 58 Q N -1.425 118.374 119.800 -0.002 0.000 2.444 58 Q HA 0.236 4.576 4.340 0.000 0.000 0.206 58 Q C 1.022 177.020 176.000 -0.003 0.000 0.948 58 Q CA 0.299 56.100 55.803 -0.002 0.000 0.946 58 Q CB -0.017 28.719 28.738 -0.002 0.000 1.027 58 Q HN 0.867 nan 8.270 nan 0.000 0.513 59 G N 0.540 109.338 108.800 -0.003 0.000 2.160 59 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 59 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 59 G C 0.282 175.179 174.900 -0.005 0.000 1.008 59 G CA -0.049 45.049 45.100 -0.004 0.000 0.724 59 G HN 0.520 nan 8.290 nan 0.000 0.514 60 G N -1.719 107.077 108.800 -0.006 0.000 2.557 60 G HA2 0.690 4.650 3.960 0.000 0.000 0.302 60 G HA3 0.690 4.650 3.960 0.000 0.000 0.302 60 G C -0.223 174.672 174.900 -0.008 0.000 1.311 60 G CA -0.147 44.948 45.100 -0.007 0.000 1.030 60 G HN 0.880 nan 8.290 nan 0.000 0.509 61 V N 0.535 120.443 119.914 -0.009 0.000 2.394 61 V HA 0.586 4.706 4.120 0.000 0.000 0.282 61 V C 0.528 176.613 176.094 -0.015 0.000 1.031 61 V CA -0.655 61.639 62.300 -0.010 0.000 0.881 61 V CB 0.923 32.741 31.823 -0.008 0.000 0.982 61 V HN 0.955 nan 8.190 nan 0.000 0.451 62 A N 6.685 129.495 122.820 -0.017 0.000 2.260 62 A HA 0.822 5.142 4.320 0.000 0.000 0.314 62 A C 0.129 177.695 177.584 -0.030 0.000 1.257 62 A CA -0.572 51.452 52.037 -0.023 0.000 0.871 62 A CB 0.539 19.526 19.000 -0.022 0.000 1.166 62 A HN 0.905 nan 8.150 nan 0.000 0.522 63 R N 1.639 122.114 120.500 -0.041 0.000 3.076 63 R HA 0.565 4.905 4.340 0.000 0.000 0.239 63 R C -0.016 176.236 176.300 -0.080 0.000 1.392 63 R CA -1.103 54.959 56.100 -0.063 0.000 1.044 63 R CB 0.845 31.103 30.300 -0.070 0.000 1.389 63 R HN 0.800 nan 8.270 nan 0.000 0.498 64 M N 1.328 120.857 119.600 -0.119 0.000 2.250 64 M HA 0.052 4.532 4.480 0.000 0.000 0.337 64 M C -0.521 175.727 176.300 -0.087 0.000 1.161 64 M CA 0.789 56.019 55.300 -0.117 0.000 1.088 64 M CB 0.717 33.219 32.600 -0.163 0.000 1.639 64 M HN 0.506 nan 8.290 nan 0.000 0.447 65 S N 2.692 118.349 115.700 -0.072 0.000 2.603 65 S HA 0.066 4.536 4.470 0.000 0.000 0.268 65 S C -0.347 174.220 174.600 -0.054 0.000 1.317 65 S CA -0.660 57.506 58.200 -0.056 0.000 1.012 65 S CB 0.634 63.805 63.200 -0.048 0.000 0.926 65 S HN 0.755 nan 8.310 nan 0.000 0.539 66 D N 1.324 121.698 120.400 -0.044 0.000 2.450 66 D HA 0.081 4.721 4.640 0.000 0.000 0.247 66 D C -1.688 174.591 176.300 -0.035 0.000 1.162 66 D CA -1.601 52.376 54.000 -0.038 0.000 0.879 66 D CB 1.052 41.833 40.800 -0.031 0.000 1.163 66 D HN 0.075 nan 8.370 nan 0.000 0.472 67 P HA -0.167 nan 4.420 nan 0.000 0.218 67 P C 1.233 178.520 177.300 -0.023 0.000 1.146 67 P CA 1.271 64.354 63.100 -0.028 0.000 0.813 67 P CB 0.220 31.906 31.700 -0.023 0.000 0.778 68 K N 0.416 120.803 120.400 -0.022 0.000 2.002 68 K HA -0.184 4.136 4.320 0.000 0.000 0.209 68 K C 1.913 178.500 176.600 -0.021 0.000 1.048 68 K CA 1.943 58.219 56.287 -0.019 0.000 0.930 68 K CB -0.601 31.888 32.500 -0.018 0.000 0.714 68 K HN 0.085 nan 8.250 nan 0.000 0.438 69 I N -0.965 119.590 120.570 -0.025 0.000 2.394 69 I HA -0.131 4.040 4.170 0.000 0.000 0.251 69 I C 1.865 177.965 176.117 -0.029 0.000 1.136 69 I CA 1.318 62.601 61.300 -0.029 0.000 1.425 69 I CB -0.301 37.679 38.000 -0.032 0.000 1.079 69 I HN 0.110 nan 8.210 nan 0.000 0.425 70 I N 0.869 121.422 120.570 -0.028 0.000 2.252 70 I HA -0.198 3.972 4.170 0.000 0.000 0.245 70 I C 2.485 178.590 176.117 -0.018 0.000 1.102 70 I CA 1.435 62.719 61.300 -0.026 0.000 1.385 70 I CB -0.509 37.474 38.000 -0.029 0.000 1.064 70 I HN 0.209 nan 8.210 nan 0.000 0.414 71 K N 0.718 121.109 120.400 -0.016 0.000 2.097 71 K HA -0.164 4.156 4.320 0.000 0.000 0.205 71 K C 1.955 178.549 176.600 -0.010 0.000 1.050 71 K CA 1.249 57.530 56.287 -0.010 0.000 0.938 71 K CB -0.107 32.387 32.500 -0.009 0.000 0.718 71 K HN 0.372 nan 8.250 nan 0.000 0.442 72 E N 0.732 120.923 120.200 -0.015 0.000 2.110 72 E HA -0.153 4.197 4.350 0.000 0.000 0.193 72 E C 1.972 178.562 176.600 -0.018 0.000 0.988 72 E CA 0.935 57.325 56.400 -0.017 0.000 0.804 72 E CB -0.049 29.637 29.700 -0.022 0.000 0.745 72 E HN 0.284 nan 8.360 nan 0.000 0.458 73 I N 0.462 121.020 120.570 -0.021 0.000 2.353 73 I HA -0.236 3.934 4.170 0.000 0.000 0.248 73 I C 2.365 178.478 176.117 -0.007 0.000 1.119 73 I CA 0.847 62.135 61.300 -0.021 0.000 1.417 73 I CB -0.082 37.902 38.000 -0.026 0.000 1.078 73 I HN 0.138 nan 8.210 nan 0.000 0.421 74 M N 0.198 119.796 119.600 -0.003 0.000 2.159 74 M HA -0.173 4.307 4.480 0.000 0.000 0.263 74 M C 2.254 178.559 176.300 0.009 0.000 1.063 74 M CA 1.845 57.150 55.300 0.007 0.000 1.110 74 M CB -0.367 32.237 32.600 0.008 0.000 1.374 74 M HN 0.275 nan 8.290 nan 0.000 0.411 75 A N -0.418 122.404 122.820 0.003 0.000 2.208 75 A HA 0.287 4.607 4.320 0.000 0.000 0.209 75 A C 2.103 179.689 177.584 0.004 0.000 1.161 75 A CA 1.177 53.217 52.037 0.004 0.000 0.782 75 A CB -0.491 18.509 19.000 0.001 0.000 0.816 75 A HN 0.465 nan 8.150 nan 0.000 0.477 76 A N -0.549 122.272 122.820 0.001 0.000 2.115 76 A HA 0.466 4.786 4.320 0.000 0.000 0.211 76 A C 0.953 178.543 177.584 0.009 0.000 1.169 76 A CA 0.988 53.026 52.037 0.001 0.000 0.787 76 A CB -0.331 18.663 19.000 -0.010 0.000 0.858 76 A HN 1.020 nan 8.150 nan 0.000 0.474 77 V N -4.446 115.477 119.914 0.015 0.000 3.126 77 V HA 0.700 4.820 4.120 0.000 0.000 0.314 77 V C 0.460 176.572 176.094 0.031 0.000 1.138 77 V CA 0.052 62.367 62.300 0.025 0.000 1.034 77 V CB 1.537 33.377 31.823 0.029 0.000 1.075 77 V HN -0.013 nan 8.190 nan 0.000 0.442 78 S N 1.097 116.819 115.700 0.037 0.000 2.497 78 S HA 0.360 4.830 4.470 0.000 0.000 0.218 78 S C 0.814 175.448 174.600 0.056 0.000 1.023 78 S CA 0.418 58.643 58.200 0.041 0.000 0.913 78 S CB -0.282 62.940 63.200 0.036 0.000 0.800 78 S HN 0.820 nan 8.310 nan 0.000 0.505 79 I N 0.674 121.283 120.570 0.064 0.000 3.004 79 I HA 0.356 4.526 4.170 0.000 0.000 0.287 79 I C -2.857 173.323 176.117 0.106 0.000 1.144 79 I CA -2.415 58.940 61.300 0.092 0.000 1.353 79 I CB -0.407 37.649 38.000 0.094 0.000 1.417 79 I HN -0.190 nan 8.210 nan 0.000 0.602 80 P HA 0.110 nan 4.420 nan 0.000 0.267 80 P C -0.897 176.471 177.300 0.113 0.000 1.200 80 P CA -0.048 63.163 63.100 0.185 0.000 0.772 80 P CB 0.688 32.608 31.700 0.367 0.000 0.855 81 V N 4.319 124.291 119.914 0.096 0.000 2.448 81 V HA 0.414 4.534 4.120 0.000 0.000 0.295 81 V C 0.195 176.320 176.094 0.052 0.000 1.025 81 V CA -0.325 62.005 62.300 0.051 0.000 0.859 81 V CB 1.341 33.184 31.823 0.034 0.000 0.988 81 V HN 0.496 nan 8.190 nan 0.000 0.431 82 M N 3.463 123.077 119.600 0.023 0.000 2.705 82 M HA 0.911 5.391 4.480 0.000 0.000 0.311 82 M C -0.243 176.048 176.300 -0.015 0.000 1.214 82 M CA -0.603 54.710 55.300 0.021 0.000 0.920 82 M CB 2.284 34.888 32.600 0.007 0.000 1.687 82 M HN 0.711 nan 8.290 nan 0.000 0.481 83 A N 1.173 123.966 122.820 -0.045 0.000 2.587 83 A HA 0.748 5.068 4.320 0.000 0.000 0.293 83 A C -1.521 176.007 177.584 -0.092 0.000 1.087 83 A CA -0.946 51.052 52.037 -0.065 0.000 0.692 83 A CB 1.764 20.723 19.000 -0.068 0.000 1.291 83 A HN 0.796 nan 8.150 nan 0.000 0.407 84 K N 0.045 120.393 120.400 -0.086 0.000 2.118 84 K HA 0.708 5.028 4.320 0.000 0.000 0.254 84 K C -0.566 175.980 176.600 -0.090 0.000 0.961 84 K CA -0.723 55.510 56.287 -0.089 0.000 0.876 84 K CB 2.089 34.542 32.500 -0.078 0.000 1.077 84 K HN 0.868 nan 8.250 nan 0.000 0.440 85 V N -1.597 118.274 119.914 -0.072 0.000 3.040 85 V HA 0.543 4.663 4.120 0.000 0.000 0.312 85 V C -0.583 175.496 176.094 -0.024 0.000 1.115 85 V CA -1.364 60.898 62.300 -0.062 0.000 0.998 85 V CB 1.750 33.549 31.823 -0.040 0.000 1.042 85 V HN 0.670 nan 8.190 nan 0.000 0.433 86 R N 1.661 122.153 120.500 -0.014 0.000 2.594 86 R HA 0.508 4.848 4.340 0.000 0.000 0.272 86 R C -0.150 176.165 176.300 0.024 0.000 1.074 86 R CA -0.448 55.658 56.100 0.011 0.000 1.105 86 R CB 0.710 31.037 30.300 0.045 0.000 1.008 86 R HN 0.715 nan 8.270 nan 0.000 0.472 87 I N 2.061 122.609 120.570 -0.036 0.000 2.821 87 I HA -0.170 4.000 4.170 0.000 0.000 0.294 87 I C 1.461 177.524 176.117 -0.089 0.000 1.210 87 I CA 1.428 62.656 61.300 -0.121 0.000 1.430 87 I CB 0.290 38.128 38.000 -0.270 0.000 1.356 87 I HN 1.023 nan 8.210 nan 0.000 0.563 88 G N 4.362 113.133 108.800 -0.048 0.000 2.184 88 G HA2 -0.306 3.655 3.960 0.000 0.000 0.264 88 G HA3 -0.306 3.655 3.960 0.000 0.000 0.264 88 G C 0.509 175.456 174.900 0.079 0.000 0.975 88 G CA -0.122 45.005 45.100 0.045 0.000 0.642 88 G HN 0.761 nan 8.290 nan 0.000 0.536 89 H N 1.085 120.145 119.070 -0.017 0.000 2.923 89 H HA 0.367 4.923 4.556 0.000 0.000 0.251 89 H C 1.677 176.986 175.328 -0.032 0.000 1.741 89 H CA -0.449 55.537 56.048 -0.104 0.000 1.387 89 H CB -0.875 28.830 29.762 -0.095 0.000 1.740 89 H HN 0.437 nan 8.280 nan 0.000 0.544 90 F N 1.241 121.326 119.950 0.225 0.000 2.451 90 F HA -0.075 4.453 4.527 0.000 0.000 0.299 90 F C 1.493 177.515 175.800 0.371 0.000 1.101 90 F CA 0.188 58.369 58.000 0.302 0.000 1.436 90 F CB -0.830 38.361 39.000 0.317 0.000 1.074 90 F HN 0.140 nan 8.300 nan 0.000 0.553 91 V N 0.806 120.811 119.914 0.151 0.000 2.488 91 V HA -0.172 3.948 4.120 0.000 0.000 0.246 91 V C 2.344 178.531 176.094 0.154 0.000 1.046 91 V CA 1.809 64.232 62.300 0.204 0.000 1.053 91 V CB -0.577 31.299 31.823 0.089 0.000 0.679 91 V HN 0.346 nan 8.190 nan 0.000 0.458 92 E N 0.528 120.752 120.200 0.039 0.000 2.110 92 E HA -0.209 4.141 4.350 0.000 0.000 0.193 92 E C 2.331 178.918 176.600 -0.023 0.000 0.988 92 E CA 1.334 57.637 56.400 -0.161 0.000 0.804 92 E CB -0.280 29.183 29.700 -0.395 0.000 0.745 92 E HN 0.599 nan 8.360 nan 0.000 0.458 93 A N 0.965 123.823 122.820 0.063 0.000 1.933 93 A HA -0.186 4.134 4.320 0.000 0.000 0.218 93 A C 2.133 179.816 177.584 0.164 0.000 1.175 93 A CA 1.288 53.316 52.037 -0.014 0.000 0.628 93 A CB -0.426 18.481 19.000 -0.155 0.000 0.814 93 A HN 0.142 nan 8.150 nan 0.000 0.444 94 M N -0.695 119.147 119.600 0.404 0.000 2.149 94 M HA -0.117 4.363 4.480 0.000 0.000 0.261 94 M C 2.022 178.435 176.300 0.188 0.000 1.064 94 M CA 1.528 57.072 55.300 0.407 0.000 1.102 94 M CB -0.489 32.308 32.600 0.328 0.000 1.369 94 M HN 0.415 nan 8.290 nan 0.000 0.408 95 I N -0.043 120.591 120.570 0.107 0.000 2.202 95 I HA -0.285 3.885 4.170 0.000 0.000 0.242 95 I C 2.228 178.353 176.117 0.014 0.000 1.091 95 I CA 1.174 62.500 61.300 0.042 0.000 1.368 95 I CB -0.380 37.621 38.000 0.002 0.000 1.058 95 I HN 0.272 nan 8.210 nan 0.000 0.410 96 L N 0.405 121.617 121.223 -0.018 0.000 2.083 96 L HA -0.235 4.105 4.340 0.000 0.000 0.209 96 L C 2.599 179.445 176.870 -0.040 0.000 1.083 96 L CA 1.517 56.325 54.840 -0.055 0.000 0.752 96 L CB -0.616 41.372 42.059 -0.119 0.000 0.899 96 L HN 0.361 nan 8.230 nan 0.000 0.433 97 E N 0.451 120.648 120.200 -0.004 0.000 2.072 97 E HA -0.227 4.123 4.350 0.000 0.000 0.191 97 E C 2.233 178.856 176.600 0.039 0.000 0.985 97 E CA 1.151 57.568 56.400 0.028 0.000 0.801 97 E CB 0.031 29.825 29.700 0.158 0.000 0.750 97 E HN 0.439 nan 8.360 nan 0.000 0.452 98 A N 1.655 124.506 122.820 0.051 0.000 1.933 98 A HA -0.157 4.163 4.320 0.000 0.000 0.218 98 A C 2.219 179.816 177.584 0.021 0.000 1.175 98 A CA 1.528 53.589 52.037 0.039 0.000 0.628 98 A CB -0.869 18.156 19.000 0.043 0.000 0.814 98 A HN 0.560 nan 8.150 nan 0.000 0.444 99 I N -4.159 116.417 120.570 0.010 0.000 3.291 99 I HA 0.360 4.530 4.170 0.000 0.000 0.279 99 I C 1.205 177.324 176.117 0.003 0.000 1.294 99 I CA 0.776 62.078 61.300 0.003 0.000 1.428 99 I CB -0.379 37.618 38.000 -0.006 0.000 1.070 99 I HN 0.407 nan 8.210 nan 0.000 0.478 100 G N 2.034 110.836 108.800 0.003 0.000 2.130 100 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 100 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 100 G C 0.215 175.115 174.900 0.001 0.000 0.999 100 G CA 0.012 45.115 45.100 0.005 0.000 0.686 100 G HN 0.697 nan 8.290 nan 0.000 0.515 101 V N -2.365 117.539 119.914 -0.018 0.000 2.963 101 V HA 0.451 4.571 4.120 0.000 0.000 0.306 101 V C 1.154 177.245 176.094 -0.006 0.000 1.077 101 V CA 0.650 62.940 62.300 -0.016 0.000 1.124 101 V CB 1.104 32.896 31.823 -0.051 0.000 0.987 101 V HN 0.125 nan 8.190 nan 0.000 0.487 102 D N 1.077 121.509 120.400 0.054 0.000 2.305 102 D HA 0.187 4.828 4.640 0.000 0.000 0.206 102 D C -0.222 176.158 176.300 0.133 0.000 0.974 102 D CA 1.414 55.484 54.000 0.117 0.000 0.871 102 D CB 0.404 41.335 40.800 0.218 0.000 0.947 102 D HN 0.572 nan 8.370 nan 0.000 0.516 103 F N -0.066 119.837 119.950 -0.079 0.000 2.650 103 F HA 0.361 4.888 4.527 0.000 0.000 0.310 103 F C -1.210 174.430 175.800 -0.268 0.000 1.112 103 F CA -0.829 57.081 58.000 -0.149 0.000 0.986 103 F CB 1.995 40.964 39.000 -0.052 0.000 1.285 103 F HN -0.380 nan 8.300 nan 0.000 0.440 104 I N 2.751 123.143 120.570 -0.298 0.000 2.404 104 I HA 0.278 4.448 4.170 0.000 0.000 0.293 104 I C -1.216 174.768 176.117 -0.222 0.000 0.992 104 I CA -0.679 60.350 61.300 -0.452 0.000 1.149 104 I CB 1.732 39.057 38.000 -1.125 0.000 1.315 104 I HN 0.387 nan 8.210 nan 0.000 0.446 105 D N 6.194 126.524 120.400 -0.116 0.000 2.412 105 D HA 0.073 4.713 4.640 0.000 0.000 0.224 105 D C -0.227 176.064 176.300 -0.016 0.000 1.093 105 D CA -0.296 53.671 54.000 -0.054 0.000 0.850 105 D CB 0.962 41.681 40.800 -0.135 0.000 1.046 105 D HN 0.464 nan 8.370 nan 0.000 0.507 106 E N 3.020 123.276 120.200 0.094 0.000 1.932 106 E HA 0.146 4.496 4.350 0.000 0.000 0.275 106 E C -0.922 175.699 176.600 0.035 0.000 1.159 106 E CA -0.253 56.211 56.400 0.108 0.000 0.905 106 E CB 0.257 30.069 29.700 0.186 0.000 1.059 106 E HN 0.217 nan 8.360 nan 0.000 0.400 107 S N 3.611 119.305 115.700 -0.011 0.000 2.442 107 S HA 0.056 4.526 4.470 0.000 0.000 0.297 107 S C 0.944 175.527 174.600 -0.028 0.000 1.131 107 S CA -0.788 57.390 58.200 -0.037 0.000 1.092 107 S CB 1.108 64.266 63.200 -0.070 0.000 0.998 107 S HN 0.655 nan 8.310 nan 0.000 0.478 108 E N 4.621 124.809 120.200 -0.021 0.000 2.482 108 E HA -0.035 4.315 4.350 0.000 0.000 0.196 108 E C 1.208 177.796 176.600 -0.020 0.000 1.047 108 E CA 0.589 56.980 56.400 -0.015 0.000 0.869 108 E CB -0.416 29.285 29.700 0.002 0.000 0.836 108 E HN 0.487 nan 8.360 nan 0.000 0.520 109 V N 1.171 121.068 119.914 -0.028 0.000 2.719 109 V HA -0.016 4.104 4.120 0.000 0.000 0.252 109 V C 1.721 177.800 176.094 -0.025 0.000 1.065 109 V CA 0.708 62.993 62.300 -0.026 0.000 1.086 109 V CB -0.408 31.394 31.823 -0.035 0.000 0.700 109 V HN 0.174 nan 8.190 nan 0.000 0.467 110 L N -0.242 120.963 121.223 -0.030 0.000 2.454 110 L HA 0.280 4.620 4.340 0.000 0.000 0.256 110 L C 0.610 177.467 176.870 -0.023 0.000 1.136 110 L CA -0.235 54.589 54.840 -0.028 0.000 0.804 110 L CB 0.586 42.624 42.059 -0.034 0.000 1.181 110 L HN 0.042 nan 8.230 nan 0.000 0.469 111 T N 1.940 116.483 114.554 -0.019 0.000 2.752 111 T HA 0.167 4.517 4.350 0.000 0.000 0.295 111 T C -2.317 172.373 174.700 -0.015 0.000 0.923 111 T CA -0.892 61.199 62.100 -0.015 0.000 1.112 111 T CB 0.419 69.281 68.868 -0.010 0.000 0.884 111 T HN 0.278 nan 8.240 nan 0.000 0.525 112 P HA 0.091 nan 4.420 nan 0.000 0.261 112 P C 0.104 177.387 177.300 -0.029 0.000 1.173 112 P CA 0.021 63.095 63.100 -0.043 0.000 0.760 112 P CB 0.454 32.118 31.700 -0.061 0.000 0.783 113 A N 2.566 125.371 122.820 -0.025 0.000 2.169 113 A HA 0.076 4.396 4.320 0.000 0.000 0.210 113 A C 0.602 178.146 177.584 -0.066 0.000 1.168 113 A CA 0.827 52.845 52.037 -0.031 0.000 0.813 113 A CB -0.005 18.990 19.000 -0.008 0.000 0.861 113 A HN 0.482 nan 8.150 nan 0.000 0.481 114 D N -0.486 119.875 120.400 -0.064 0.000 2.736 114 D HA 0.239 4.879 4.640 0.000 0.000 0.243 114 D C -0.273 175.978 176.300 -0.080 0.000 1.304 114 D CA -0.222 53.752 54.000 -0.043 0.000 0.934 114 D CB 1.149 41.955 40.800 0.010 0.000 1.382 114 D HN 0.246 nan 8.370 nan 0.000 0.571 115 E N 1.636 121.794 120.200 -0.071 0.000 2.489 115 E HA 0.043 4.394 4.350 0.000 0.000 0.193 115 E C 0.470 176.999 176.600 -0.118 0.000 1.057 115 E CA 0.367 56.715 56.400 -0.086 0.000 0.866 115 E CB 0.965 30.630 29.700 -0.059 0.000 0.916 115 E HN 0.540 nan 8.360 nan 0.000 0.500 116 E N -0.571 119.521 120.200 -0.179 0.000 2.391 116 E HA 0.082 4.432 4.350 0.000 0.000 0.206 116 E C -0.137 176.125 176.600 -0.564 0.000 0.851 116 E CA 0.267 56.430 56.400 -0.394 0.000 1.059 116 E CB 0.572 29.948 29.700 -0.541 0.000 1.065 116 E HN 0.223 nan 8.360 nan 0.000 0.512 117 H N -0.675 118.409 119.070 0.022 0.000 2.637 117 H HA 0.388 4.944 4.556 0.000 0.000 0.363 117 H C -0.960 174.384 175.328 0.027 0.000 1.131 117 H CA -0.713 55.374 56.048 0.065 0.000 1.183 117 H CB 1.207 31.006 29.762 0.061 0.000 1.637 117 H HN -0.034 nan 8.280 nan 0.000 0.531 118 H N 0.404 119.536 119.070 0.104 0.000 2.500 118 H HA 0.330 4.886 4.556 0.000 0.000 0.351 118 H C 0.325 175.679 175.328 0.044 0.000 1.281 118 H CA -0.590 55.482 56.048 0.040 0.000 1.368 118 H CB 0.740 30.487 29.762 -0.024 0.000 1.616 118 H HN 0.447 nan 8.280 nan 0.000 0.591 119 I N 0.992 121.620 120.570 0.096 0.000 2.692 119 I HA -0.088 4.082 4.170 0.000 0.000 0.284 119 I C 0.416 176.486 176.117 -0.079 0.000 1.159 119 I CA 0.187 61.504 61.300 0.028 0.000 1.423 119 I CB 0.301 38.242 38.000 -0.099 0.000 1.380 119 I HN 0.547 nan 8.210 nan 0.000 0.580 120 D N 6.326 126.714 120.400 -0.020 0.000 2.498 120 D HA 0.030 4.670 4.640 0.000 0.000 0.229 120 D C 0.914 177.190 176.300 -0.041 0.000 1.188 120 D CA 0.114 54.096 54.000 -0.030 0.000 1.028 120 D CB 0.402 41.184 40.800 -0.030 0.000 1.087 120 D HN 0.355 nan 8.370 nan 0.000 0.510 121 K N 1.556 121.757 120.400 -0.332 0.000 2.360 121 K HA -0.125 4.195 4.320 0.000 0.000 0.201 121 K C 1.316 177.796 176.600 -0.200 0.000 1.046 121 K CA 0.837 56.813 56.287 -0.519 0.000 0.945 121 K CB 0.082 31.993 32.500 -0.981 0.000 0.750 121 K HN 0.514 nan 8.250 nan 0.000 0.464 122 W N 1.505 122.793 121.300 -0.019 0.000 2.465 122 W HA -0.087 4.574 4.660 0.000 0.000 0.268 122 W C 1.474 177.986 176.519 -0.012 0.000 1.242 122 W CA 0.095 57.435 57.345 -0.007 0.000 1.248 122 W CB 0.211 29.655 29.460 -0.027 0.000 1.118 122 W HN -0.158 nan 8.180 nan 0.000 0.587 123 K N -0.205 120.282 120.400 0.145 0.000 2.505 123 K HA 0.088 4.408 4.320 0.000 0.000 0.192 123 K C -0.620 175.756 176.600 -0.374 0.000 1.025 123 K CA 0.477 56.682 56.287 -0.135 0.000 1.086 123 K CB -0.613 31.701 32.500 -0.310 0.000 0.840 123 K HN 0.101 nan 8.250 nan 0.000 0.514 124 F N -0.179 119.806 119.950 0.058 0.000 2.546 124 F HA 0.295 4.823 4.527 0.000 0.000 0.320 124 F C 1.429 177.252 175.800 0.038 0.000 1.076 124 F CA -0.935 57.116 58.000 0.085 0.000 0.928 124 F CB 1.834 40.976 39.000 0.237 0.000 1.189 124 F HN -0.345 nan 8.300 nan 0.000 0.465 125 K N 0.572 121.083 120.400 0.185 0.000 2.098 125 K HA 0.089 4.409 4.320 0.000 0.000 0.203 125 K C 0.296 176.877 176.600 -0.032 0.000 1.051 125 K CA 0.409 56.742 56.287 0.077 0.000 0.957 125 K CB 0.325 32.866 32.500 0.068 0.000 0.738 125 K HN 0.350 nan 8.250 nan 0.000 0.447 126 V N 4.314 124.219 119.914 -0.016 0.000 2.673 126 V HA 0.050 4.170 4.120 0.000 0.000 0.303 126 V C -2.279 173.573 176.094 -0.404 0.000 1.046 126 V CA -1.784 60.383 62.300 -0.221 0.000 1.126 126 V CB 0.731 32.423 31.823 -0.218 0.000 0.934 126 V HN 0.110 nan 8.190 nan 0.000 0.487 127 P HA 0.283 nan 4.420 nan 0.000 0.277 127 P C -1.236 175.534 177.300 -0.884 0.000 1.240 127 P CA -0.116 62.384 63.100 -1.001 0.000 0.798 127 P CB 0.756 31.491 31.700 -1.608 0.000 0.979 128 F N 0.196 119.827 119.950 -0.533 0.000 2.522 128 F HA 0.444 4.971 4.527 0.000 0.000 0.324 128 F C 0.345 176.229 175.800 0.140 0.000 1.077 128 F CA -1.054 56.841 58.000 -0.174 0.000 0.944 128 F CB 2.272 41.142 39.000 -0.217 0.000 1.175 128 F HN 0.036 nan 8.300 nan 0.000 0.468 129 V N 2.997 123.144 119.914 0.388 0.000 2.555 129 V HA 0.666 4.786 4.120 0.000 0.000 0.302 129 V C -1.158 175.005 176.094 0.116 0.000 1.038 129 V CA -0.439 62.005 62.300 0.239 0.000 0.887 129 V CB 1.129 33.016 31.823 0.106 0.000 0.991 129 V HN 0.907 nan 8.190 nan 0.000 0.434 130 C N 4.352 123.689 119.300 0.062 0.000 2.779 130 C HA 0.875 5.335 4.460 0.000 0.000 0.314 130 C C 0.729 175.714 174.990 -0.010 0.000 1.231 130 C CA -0.520 58.512 59.018 0.024 0.000 1.652 130 C CB 1.419 29.158 27.740 -0.002 0.000 2.198 130 C HN 1.138 nan 8.230 nan 0.000 0.483 131 G N 0.445 109.235 108.800 -0.017 0.000 2.451 131 G HA2 0.716 4.676 3.960 0.000 0.000 0.303 131 G HA3 0.716 4.676 3.960 0.000 0.000 0.303 131 G C -0.830 174.042 174.900 -0.047 0.000 1.166 131 G CA 0.060 45.144 45.100 -0.027 0.000 0.884 131 G HN 1.388 nan 8.290 nan 0.000 0.514 132 A N 1.060 123.842 122.820 -0.063 0.000 2.589 132 A HA 0.681 5.001 4.320 0.000 0.000 0.296 132 A C 0.336 177.795 177.584 -0.208 0.000 1.062 132 A CA -0.715 51.255 52.037 -0.112 0.000 0.686 132 A CB 1.424 20.373 19.000 -0.084 0.000 1.282 132 A HN 0.630 nan 8.150 nan 0.000 0.404 133 R N 0.099 120.416 120.500 -0.306 0.000 2.335 133 R HA 0.162 4.502 4.340 0.000 0.000 0.210 133 R C -0.191 175.970 176.300 -0.232 0.000 0.892 133 R CA 0.919 56.663 56.100 -0.593 0.000 1.048 133 R CB 0.284 30.199 30.300 -0.642 0.000 1.067 133 R HN 0.875 nan 8.270 nan 0.000 0.524 134 N N -1.738 116.888 118.700 -0.124 0.000 3.106 134 N HA 0.016 4.756 4.740 0.000 0.000 0.253 134 N C -0.004 175.482 175.510 -0.040 0.000 1.506 134 N CA -0.758 52.266 53.050 -0.044 0.000 0.876 134 N CB 0.339 38.812 38.487 -0.024 0.000 1.452 134 N HN -0.189 nan 8.380 nan 0.000 0.542 135 L N 0.206 121.426 121.223 -0.005 0.000 2.046 135 L HA 0.247 4.588 4.340 0.000 0.000 0.208 135 L C 1.977 178.835 176.870 -0.019 0.000 1.077 135 L CA 2.534 57.372 54.840 -0.002 0.000 0.747 135 L CB -1.122 40.977 42.059 0.066 0.000 0.896 135 L HN 0.880 nan 8.230 nan 0.000 0.432 136 G N -1.175 107.607 108.800 -0.031 0.000 2.446 136 G HA2 -0.348 3.612 3.960 0.000 0.000 0.217 136 G HA3 -0.348 3.612 3.960 0.000 0.000 0.217 136 G C 1.519 176.379 174.900 -0.068 0.000 1.168 136 G CA 0.858 45.925 45.100 -0.054 0.000 0.771 136 G HN 0.536 nan 8.290 nan 0.000 0.551 137 E N 0.324 120.477 120.200 -0.079 0.000 2.077 137 E HA -0.038 4.312 4.350 0.000 0.000 0.193 137 E C 2.823 179.357 176.600 -0.110 0.000 0.989 137 E CA 0.950 57.287 56.400 -0.105 0.000 0.800 137 E CB -0.237 29.397 29.700 -0.111 0.000 0.746 137 E HN 0.349 nan 8.360 nan 0.000 0.452 138 A N 0.959 123.726 122.820 -0.087 0.000 1.877 138 A HA -0.168 4.152 4.320 0.000 0.000 0.216 138 A C 2.182 179.718 177.584 -0.080 0.000 1.186 138 A CA 1.226 53.215 52.037 -0.080 0.000 0.620 138 A CB -0.664 18.295 19.000 -0.069 0.000 0.822 138 A HN 0.304 nan 8.150 nan 0.000 0.443 139 L N -1.318 119.867 121.223 -0.065 0.000 2.141 139 L HA -0.141 4.199 4.340 0.000 0.000 0.209 139 L C 2.846 179.674 176.870 -0.070 0.000 1.094 139 L CA 1.085 55.890 54.840 -0.058 0.000 0.763 139 L CB -0.500 41.542 42.059 -0.028 0.000 0.908 139 L HN 0.371 nan 8.230 nan 0.000 0.437 140 R N -0.338 120.111 120.500 -0.086 0.000 2.075 140 R HA -0.088 4.252 4.340 0.000 0.000 0.232 140 R C 2.453 178.675 176.300 -0.131 0.000 1.126 140 R CA 0.866 56.907 56.100 -0.098 0.000 0.963 140 R CB -0.193 30.036 30.300 -0.118 0.000 0.858 140 R HN 0.272 nan 8.270 nan 0.000 0.435 141 R N 0.729 121.128 120.500 -0.167 0.000 2.096 141 R HA -0.053 4.287 4.340 0.000 0.000 0.235 141 R C 2.225 178.425 176.300 -0.168 0.000 1.127 141 R CA 1.144 57.127 56.100 -0.195 0.000 0.968 141 R CB -0.558 29.635 30.300 -0.179 0.000 0.861 141 R HN 0.313 nan 8.270 nan 0.000 0.440 142 I N 0.645 121.141 120.570 -0.123 0.000 2.315 142 I HA -0.194 3.976 4.170 0.000 0.000 0.248 142 I C 2.397 178.482 176.117 -0.053 0.000 1.117 142 I CA 1.153 62.387 61.300 -0.111 0.000 1.404 142 I CB -0.384 37.562 38.000 -0.090 0.000 1.071 142 I HN 0.066 nan 8.210 nan 0.000 0.419 143 A N 0.356 123.172 122.820 -0.006 0.000 2.019 143 A HA -0.188 4.132 4.320 0.000 0.000 0.219 143 A C 2.069 179.791 177.584 0.230 0.000 1.164 143 A CA 1.426 53.534 52.037 0.118 0.000 0.644 143 A CB -0.482 18.540 19.000 0.036 0.000 0.805 143 A HN 0.463 nan 8.150 nan 0.000 0.449 144 E N -1.829 118.362 120.200 -0.014 0.000 2.481 144 E HA 0.240 4.590 4.350 0.000 0.000 0.195 144 E C 1.123 177.293 176.600 -0.716 0.000 1.047 144 E CA 0.356 56.681 56.400 -0.125 0.000 0.867 144 E CB 0.016 29.616 29.700 -0.167 0.000 0.858 144 E HN 0.721 nan 8.360 nan 0.000 0.513 145 G N 0.740 108.985 108.800 -0.924 0.000 2.205 145 G HA2 -0.193 3.767 3.960 0.000 0.000 0.180 145 G HA3 -0.193 3.767 3.960 0.000 0.000 0.180 145 G C 0.350 174.749 174.900 -0.834 0.000 1.004 145 G CA -0.278 43.805 45.100 -1.695 0.000 0.670 145 G HN 0.407 nan 8.290 nan 0.000 0.496 146 A N 0.356 122.895 122.820 -0.470 0.000 2.540 146 A HA 0.647 4.967 4.320 0.000 0.000 0.239 146 A C 1.472 178.978 177.584 -0.131 0.000 1.061 146 A CA 1.425 53.327 52.037 -0.226 0.000 0.758 146 A CB 0.593 19.517 19.000 -0.128 0.000 0.991 146 A HN 1.801 nan 8.150 nan 0.000 0.502 147 A N 2.362 125.176 122.820 -0.010 0.000 2.348 147 A HA 0.560 4.880 4.320 0.000 0.000 0.224 147 A C 0.471 178.214 177.584 0.266 0.000 1.227 147 A CA 0.642 52.745 52.037 0.111 0.000 0.885 147 A CB -0.118 18.887 19.000 0.008 0.000 0.933 147 A HN 1.036 nan 8.150 nan 0.000 0.506 148 M N 0.022 119.756 119.600 0.223 0.000 2.490 148 M HA 0.457 4.938 4.480 0.000 0.000 0.286 148 M C -2.534 173.833 176.300 0.112 0.000 1.185 148 M CA -0.548 54.861 55.300 0.182 0.000 0.912 148 M CB 1.471 34.178 32.600 0.179 0.000 1.744 148 M HN -0.036 nan 8.290 nan 0.000 0.494 149 I N 2.914 123.541 120.570 0.096 0.000 2.785 149 I HA 0.661 4.831 4.170 0.000 0.000 0.302 149 I C -0.759 175.444 176.117 0.143 0.000 1.069 149 I CA -0.496 60.850 61.300 0.077 0.000 1.045 149 I CB 2.317 40.340 38.000 0.037 0.000 1.236 149 I HN 0.812 nan 8.210 nan 0.000 0.429 150 R N 0.717 121.287 120.500 0.118 0.000 2.740 150 R HA 0.645 4.985 4.340 0.000 0.000 0.273 150 R C -0.643 175.729 176.300 0.119 0.000 0.998 150 R CA -0.737 55.479 56.100 0.193 0.000 0.900 150 R CB 1.395 31.800 30.300 0.175 0.000 1.223 150 R HN 0.624 nan 8.270 nan 0.000 0.466 151 T N -0.801 113.853 114.554 0.166 0.000 2.856 151 T HA 0.165 4.515 4.350 0.000 0.000 0.306 151 T C 0.683 175.479 174.700 0.160 0.000 1.062 151 T CA -0.542 61.664 62.100 0.177 0.000 1.083 151 T CB 1.102 70.122 68.868 0.253 0.000 0.984 151 T HN 0.707 nan 8.240 nan 0.000 0.542 152 K N 1.097 121.618 120.400 0.201 0.000 2.211 152 K HA 0.234 4.554 4.320 0.000 0.000 0.201 152 K C 1.658 178.387 176.600 0.215 0.000 1.052 152 K CA 0.517 56.891 56.287 0.145 0.000 0.973 152 K CB -0.728 31.811 32.500 0.064 0.000 0.766 152 K HN 0.972 nan 8.250 nan 0.000 0.466 153 G N 2.135 111.153 108.800 0.365 0.000 2.581 153 G HA2 -0.351 3.609 3.960 0.000 0.000 0.291 153 G HA3 -0.351 3.609 3.960 0.000 0.000 0.291 153 G C -0.511 174.426 174.900 0.062 0.000 1.277 153 G CA 0.174 45.313 45.100 0.065 0.000 0.959 153 G HN 0.387 nan 8.290 nan 0.000 0.554 154 E N -0.261 119.946 120.200 0.013 0.000 2.224 154 E HA 0.611 4.961 4.350 0.000 0.000 0.265 154 E C 0.080 176.691 176.600 0.017 0.000 0.878 154 E CA -0.341 56.070 56.400 0.017 0.000 0.759 154 E CB 1.346 31.042 29.700 -0.007 0.000 1.164 154 E HN 1.104 nan 8.360 nan 0.000 0.414 155 A N 2.346 125.178 122.820 0.019 0.000 2.303 155 A HA 0.644 4.964 4.320 0.000 0.000 0.317 155 A C 0.859 178.449 177.584 0.010 0.000 1.149 155 A CA 0.165 52.210 52.037 0.013 0.000 0.822 155 A CB 0.775 19.780 19.000 0.008 0.000 1.131 155 A HN 1.013 nan 8.150 nan 0.000 0.493 156 G N 0.719 109.524 108.800 0.009 0.000 2.179 156 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 156 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 156 G C 0.637 175.541 174.900 0.007 0.000 1.010 156 G CA 1.748 46.853 45.100 0.008 0.000 0.736 156 G HN 2.077 nan 8.290 nan 0.000 0.513 157 T N -5.041 109.517 114.554 0.006 0.000 3.010 157 T HA 0.461 4.812 4.350 0.000 0.000 0.252 157 T C 2.369 177.070 174.700 0.002 0.000 0.963 157 T CA 1.605 63.707 62.100 0.003 0.000 0.952 157 T CB 0.414 69.283 68.868 0.001 0.000 1.182 157 T HN 2.064 nan 8.240 nan 0.000 0.495 158 G N 2.056 110.857 108.800 0.003 0.000 2.148 158 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 158 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 158 G C -0.101 174.798 174.900 -0.003 0.000 0.981 158 G CA 0.114 45.215 45.100 0.001 0.000 0.670 158 G HN 0.812 nan 8.290 nan 0.000 0.528 159 N N 0.145 118.842 118.700 -0.005 0.000 2.426 159 N HA 0.424 5.164 4.740 0.000 0.000 0.257 159 N C 1.112 176.611 175.510 -0.018 0.000 1.002 159 N CA 0.189 53.233 53.050 -0.011 0.000 0.942 159 N CB 1.601 40.081 38.487 -0.012 0.000 1.112 159 N HN 0.152 nan 8.380 nan 0.000 0.499 160 V N 4.633 124.537 119.914 -0.018 0.000 3.380 160 V HA -0.068 4.052 4.120 0.000 0.000 0.268 160 V C 1.974 178.042 176.094 -0.043 0.000 1.168 160 V CA 0.876 63.162 62.300 -0.024 0.000 1.156 160 V CB -0.377 31.438 31.823 -0.013 0.000 0.785 160 V HN 0.577 nan 8.190 nan 0.000 0.487 161 V N 0.524 120.412 119.914 -0.044 0.000 2.317 161 V HA -0.246 3.874 4.120 0.000 0.000 0.251 161 V C 2.572 178.602 176.094 -0.106 0.000 1.065 161 V CA 2.679 64.946 62.300 -0.055 0.000 1.049 161 V CB -0.271 31.529 31.823 -0.039 0.000 0.651 161 V HN 0.665 nan 8.190 nan 0.000 0.450 162 E N 0.004 120.110 120.200 -0.156 0.000 2.107 162 E HA -0.049 4.301 4.350 0.000 0.000 0.191 162 E C 2.264 178.532 176.600 -0.552 0.000 0.982 162 E CA 1.322 57.513 56.400 -0.349 0.000 0.809 162 E CB -0.646 28.878 29.700 -0.293 0.000 0.756 162 E HN 0.688 nan 8.360 nan 0.000 0.459 163 A N 1.063 123.725 122.820 -0.264 0.000 1.933 163 A HA -0.129 4.191 4.320 0.000 0.000 0.218 163 A C 2.596 180.138 177.584 -0.069 0.000 1.175 163 A CA 1.329 53.288 52.037 -0.130 0.000 0.628 163 A CB -0.638 18.349 19.000 -0.022 0.000 0.814 163 A HN 0.130 nan 8.150 nan 0.000 0.444 164 V N 0.131 120.006 119.914 -0.065 0.000 2.295 164 V HA -0.269 3.851 4.120 0.000 0.000 0.246 164 V C 2.669 178.766 176.094 0.005 0.000 1.049 164 V CA 2.336 64.629 62.300 -0.011 0.000 1.024 164 V CB -0.797 31.018 31.823 -0.013 0.000 0.648 164 V HN 0.702 nan 8.190 nan 0.000 0.447 165 R N -0.589 119.879 120.500 -0.054 0.000 2.073 165 R HA -0.194 4.146 4.340 0.000 0.000 0.234 165 R C 2.301 178.677 176.300 0.127 0.000 1.134 165 R CA 2.179 58.284 56.100 0.009 0.000 0.952 165 R CB -0.414 29.870 30.300 -0.026 0.000 0.850 165 R HN 0.696 nan 8.270 nan 0.000 0.433 166 H N -0.737 118.367 119.070 0.055 0.000 2.357 166 H HA -0.035 4.521 4.556 0.000 0.000 0.301 166 H C 2.124 177.499 175.328 0.079 0.000 1.082 166 H CA 0.751 56.833 56.048 0.056 0.000 1.342 166 H CB 0.035 29.825 29.762 0.047 0.000 1.389 166 H HN 0.421 nan 8.280 nan 0.000 0.511 167 A N 1.464 124.415 122.820 0.219 0.000 1.877 167 A HA -0.166 4.154 4.320 0.000 0.000 0.216 167 A C 2.286 180.031 177.584 0.268 0.000 1.186 167 A CA 1.300 53.472 52.037 0.225 0.000 0.620 167 A CB -0.356 18.758 19.000 0.189 0.000 0.822 167 A HN 0.292 nan 8.150 nan 0.000 0.443 168 R N -1.048 119.574 120.500 0.203 0.000 2.092 168 R HA -0.078 4.262 4.340 0.000 0.000 0.231 168 R C 2.271 178.693 176.300 0.203 0.000 1.119 168 R CA 1.763 57.983 56.100 0.200 0.000 0.970 168 R CB -0.620 29.755 30.300 0.125 0.000 0.864 168 R HN 0.547 nan 8.270 nan 0.000 0.440 169 T N 1.141 115.797 114.554 0.169 0.000 2.737 169 T HA -0.105 4.245 4.350 0.000 0.000 0.265 169 T C 1.888 176.668 174.700 0.133 0.000 1.038 169 T CA 1.180 63.366 62.100 0.144 0.000 1.144 169 T CB -0.060 68.887 68.868 0.132 0.000 0.866 169 T HN 0.161 nan 8.240 nan 0.000 0.434 170 M N -0.727 118.933 119.600 0.101 0.000 2.108 170 M HA -0.115 4.366 4.480 0.000 0.000 0.261 170 M C 2.147 178.427 176.300 -0.033 0.000 1.066 170 M CA 1.809 57.106 55.300 -0.005 0.000 1.107 170 M CB -0.433 32.109 32.600 -0.096 0.000 1.356 170 M HN 0.366 nan 8.290 nan 0.000 0.406 171 W N 0.725 122.088 121.300 0.104 0.000 2.388 171 W HA -0.125 4.535 4.660 0.000 0.000 0.294 171 W C 2.414 178.996 176.519 0.104 0.000 1.212 171 W CA 0.831 58.236 57.345 0.100 0.000 1.271 171 W CB -0.036 29.472 29.460 0.080 0.000 1.126 171 W HN 0.124 nan 8.180 nan 0.000 0.535 172 K N 0.312 120.903 120.400 0.318 0.000 2.057 172 K HA -0.190 4.130 4.320 0.000 0.000 0.207 172 K C 1.657 178.393 176.600 0.227 0.000 1.049 172 K CA 1.724 58.149 56.287 0.229 0.000 0.931 172 K CB -0.254 32.335 32.500 0.148 0.000 0.714 172 K HN 0.235 nan 8.250 nan 0.000 0.440 173 E N 0.584 120.914 120.200 0.216 0.000 2.072 173 E HA -0.142 4.208 4.350 0.000 0.000 0.191 173 E C 2.063 178.813 176.600 0.250 0.000 0.985 173 E CA 0.881 57.443 56.400 0.271 0.000 0.801 173 E CB -0.076 29.786 29.700 0.270 0.000 0.750 173 E HN 0.266 nan 8.360 nan 0.000 0.452 174 I N 1.020 121.691 120.570 0.169 0.000 2.179 174 I HA -0.280 3.890 4.170 0.000 0.000 0.242 174 I C 2.492 178.734 176.117 0.209 0.000 1.088 174 I CA 1.240 62.619 61.300 0.130 0.000 1.357 174 I CB -0.191 37.769 38.000 -0.068 0.000 1.051 174 I HN 0.015 nan 8.210 nan 0.000 0.409 175 R N -0.577 120.098 120.500 0.292 0.000 2.115 175 R HA -0.206 4.134 4.340 0.000 0.000 0.230 175 R C 2.340 178.760 176.300 0.200 0.000 1.111 175 R CA 1.404 57.656 56.100 0.254 0.000 0.976 175 R CB -0.510 29.951 30.300 0.267 0.000 0.870 175 R HN 0.346 nan 8.270 nan 0.000 0.445 176 Y N 1.371 121.704 120.300 0.054 0.000 2.163 176 Y HA -0.180 4.371 4.550 0.000 0.000 0.288 176 Y C 2.125 177.982 175.900 -0.072 0.000 1.136 176 Y CA 0.957 59.033 58.100 -0.039 0.000 1.147 176 Y CB -0.413 37.975 38.460 -0.119 0.000 0.987 176 Y HN -0.267 nan 8.280 nan 0.000 0.509 177 V N 0.909 120.768 119.914 -0.091 0.000 2.332 177 V HA -0.377 3.743 4.120 0.000 0.000 0.248 177 V C 2.455 178.584 176.094 0.058 0.000 1.055 177 V CA 2.434 64.674 62.300 -0.100 0.000 1.038 177 V CB -0.818 31.075 31.823 0.115 0.000 0.651 177 V HN 0.518 nan 8.190 nan 0.000 0.450 178 Q N 0.222 120.057 119.800 0.060 0.000 2.170 178 Q HA -0.199 4.141 4.340 0.000 0.000 0.203 178 Q C 2.277 178.269 176.000 -0.012 0.000 0.976 178 Q CA 1.945 57.736 55.803 -0.020 0.000 0.858 178 Q CB -0.117 28.607 28.738 -0.024 0.000 0.907 178 Q HN 0.787 nan 8.270 nan 0.000 0.433 179 S N -0.625 115.065 115.700 -0.017 0.000 2.470 179 S HA 0.066 4.536 4.470 0.000 0.000 0.225 179 S C 0.925 175.485 174.600 -0.066 0.000 1.006 179 S CA -0.255 57.931 58.200 -0.025 0.000 0.934 179 S CB -0.200 63.005 63.200 0.009 0.000 0.778 179 S HN 0.279 nan 8.310 nan 0.000 0.517 180 L N 2.049 123.167 121.223 -0.174 0.000 2.467 180 L HA 0.269 4.609 4.340 0.000 0.000 0.270 180 L C 0.986 177.801 176.870 -0.092 0.000 1.205 180 L CA -0.496 54.204 54.840 -0.234 0.000 0.828 180 L CB 0.355 42.171 42.059 -0.405 0.000 1.101 180 L HN 0.194 nan 8.230 nan 0.000 0.479 181 R N 1.142 121.579 120.500 -0.105 0.000 2.641 181 R HA 0.021 4.361 4.340 0.000 0.000 0.269 181 R C 1.051 177.244 176.300 -0.178 0.000 1.074 181 R CA -0.342 55.712 56.100 -0.078 0.000 1.133 181 R CB 0.560 30.833 30.300 -0.044 0.000 1.029 181 R HN 0.596 nan 8.270 nan 0.000 0.488 182 E N 1.199 121.293 120.200 -0.177 0.000 2.160 182 E HA -0.215 4.135 4.350 0.000 0.000 0.195 182 E C 0.808 177.355 176.600 -0.088 0.000 0.991 182 E CA 1.496 57.763 56.400 -0.222 0.000 0.810 182 E CB 0.018 29.649 29.700 -0.115 0.000 0.742 182 E HN 0.619 nan 8.360 nan 0.000 0.466 183 D N 0.371 120.745 120.400 -0.043 0.000 2.363 183 D HA -0.101 4.539 4.640 0.000 0.000 0.226 183 D C 0.893 177.196 176.300 0.005 0.000 1.020 183 D CA 0.506 54.505 54.000 -0.002 0.000 0.892 183 D CB -0.109 40.693 40.800 0.002 0.000 0.900 183 D HN 0.223 nan 8.370 nan 0.000 0.531 184 E N -0.381 119.809 120.200 -0.018 0.000 2.498 184 E HA 0.208 4.558 4.350 0.000 0.000 0.203 184 E C 1.785 178.414 176.600 0.048 0.000 1.013 184 E CA -0.209 56.194 56.400 0.004 0.000 0.927 184 E CB 0.374 30.055 29.700 -0.032 0.000 1.012 184 E HN 0.233 nan 8.360 nan 0.000 0.482 185 L N 0.372 121.632 121.223 0.061 0.000 2.056 185 L HA -0.139 4.201 4.340 0.000 0.000 0.207 185 L C 2.504 179.580 176.870 0.344 0.000 1.078 185 L CA 0.858 55.806 54.840 0.179 0.000 0.749 185 L CB -0.291 41.840 42.059 0.119 0.000 0.901 185 L HN 0.268 nan 8.230 nan 0.000 0.433 186 M N 0.558 120.327 119.600 0.281 0.000 2.086 186 M HA -0.141 4.339 4.480 0.000 0.000 0.261 186 M C 2.302 178.604 176.300 0.004 0.000 1.067 186 M CA 2.125 57.408 55.300 -0.029 0.000 1.116 186 M CB -0.564 31.818 32.600 -0.363 0.000 1.348 186 M HN 0.149 nan 8.290 nan 0.000 0.407 187 A N -1.090 121.759 122.820 0.048 0.000 1.908 187 A HA -0.214 4.106 4.320 0.000 0.000 0.218 187 A C 2.183 179.840 177.584 0.122 0.000 1.181 187 A CA 1.886 53.960 52.037 0.061 0.000 0.627 187 A CB -1.404 17.642 19.000 0.076 0.000 0.818 187 A HN 0.709 nan 8.150 nan 0.000 0.445 188 Y N 0.425 120.766 120.300 0.069 0.000 2.220 188 Y HA 0.022 4.572 4.550 0.000 0.000 0.291 188 Y C 2.672 178.632 175.900 0.100 0.000 1.129 188 Y CA 0.865 59.027 58.100 0.102 0.000 1.161 188 Y CB -0.588 37.941 38.460 0.115 0.000 0.997 188 Y HN 0.307 nan 8.280 nan 0.000 0.522 189 A N 0.382 123.265 122.820 0.105 0.000 1.908 189 A HA -0.255 4.065 4.320 0.000 0.000 0.218 189 A C 2.325 179.878 177.584 -0.051 0.000 1.181 189 A CA 2.079 54.147 52.037 0.052 0.000 0.627 189 A CB -0.779 18.379 19.000 0.264 0.000 0.818 189 A HN 0.506 nan 8.150 nan 0.000 0.445 190 K N -0.315 120.058 120.400 -0.044 0.000 2.057 190 K HA -0.199 4.121 4.320 0.000 0.000 0.206 190 K C 2.092 178.640 176.600 -0.087 0.000 1.050 190 K CA 1.596 57.846 56.287 -0.063 0.000 0.935 190 K CB -0.201 32.264 32.500 -0.057 0.000 0.715 190 K HN 0.628 nan 8.250 nan 0.000 0.439 191 E N 0.853 120.987 120.200 -0.111 0.000 2.058 191 E HA -0.202 4.148 4.350 0.000 0.000 0.194 191 E C 1.811 178.302 176.600 -0.182 0.000 0.997 191 E CA 1.807 58.130 56.400 -0.128 0.000 0.801 191 E CB -0.177 29.453 29.700 -0.116 0.000 0.746 191 E HN 0.604 nan 8.360 nan 0.000 0.450 192 I N -3.596 116.792 120.570 -0.304 0.000 3.793 192 I HA 0.370 4.540 4.170 0.000 0.000 0.315 192 I C 1.080 177.111 176.117 -0.143 0.000 1.275 192 I CA 0.431 61.584 61.300 -0.247 0.000 1.214 192 I CB 0.278 38.061 38.000 -0.361 0.000 1.018 192 I HN 0.169 nan 8.210 nan 0.000 0.439 193 G N 1.927 110.659 108.800 -0.114 0.000 2.246 193 G HA2 -0.181 3.779 3.960 0.000 0.000 0.273 193 G HA3 -0.181 3.779 3.960 0.000 0.000 0.273 193 G C 0.195 175.060 174.900 -0.058 0.000 1.055 193 G CA 0.178 45.235 45.100 -0.072 0.000 0.851 193 G HN 0.956 nan 8.290 nan 0.000 0.500 194 A N -0.048 122.741 122.820 -0.051 0.000 2.312 194 A HA 0.835 5.155 4.320 0.000 0.000 0.326 194 A C -1.858 175.740 177.584 0.023 0.000 1.172 194 A CA -1.657 50.369 52.037 -0.019 0.000 0.821 194 A CB 1.105 20.101 19.000 -0.007 0.000 1.166 194 A HN 0.129 nan 8.150 nan 0.000 0.493 195 P HA 0.001 nan 4.420 nan 0.000 0.263 195 P C 0.432 177.773 177.300 0.069 0.000 1.195 195 P CA 0.101 63.210 63.100 0.015 0.000 0.762 195 P CB 0.147 31.820 31.700 -0.045 0.000 0.799 196 F N 4.544 124.458 119.950 -0.059 0.000 2.095 196 F HA -0.223 4.304 4.527 0.000 0.000 0.298 196 F C 1.849 177.632 175.800 -0.029 0.000 1.104 196 F CA 1.845 59.826 58.000 -0.031 0.000 1.232 196 F CB -0.219 38.765 39.000 -0.027 0.000 0.987 196 F HN 0.299 nan 8.300 nan 0.000 0.475 197 E N 0.380 120.454 120.200 -0.210 0.000 2.153 197 E HA -0.174 4.176 4.350 0.000 0.000 0.194 197 E C 2.487 178.960 176.600 -0.211 0.000 0.988 197 E CA 1.143 57.337 56.400 -0.344 0.000 0.811 197 E CB -0.636 28.744 29.700 -0.533 0.000 0.746 197 E HN 0.459 nan 8.360 nan 0.000 0.466 198 L N 0.141 121.257 121.223 -0.179 0.000 2.156 198 L HA -0.092 4.248 4.340 0.000 0.000 0.208 198 L C 2.422 179.361 176.870 0.114 0.000 1.095 198 L CA 0.345 55.181 54.840 -0.005 0.000 0.770 198 L CB -0.198 41.824 42.059 -0.062 0.000 0.914 198 L HN -0.023 nan 8.230 nan 0.000 0.439 199 V N 0.151 120.089 119.914 0.039 0.000 2.343 199 V HA -0.285 3.835 4.120 0.000 0.000 0.247 199 V C 2.402 178.547 176.094 0.085 0.000 1.051 199 V CA 1.732 64.091 62.300 0.097 0.000 1.036 199 V CB -0.458 31.440 31.823 0.125 0.000 0.654 199 V HN 0.434 nan 8.190 nan 0.000 0.451 200 K N -1.441 118.912 120.400 -0.078 0.000 2.097 200 K HA -0.233 4.087 4.320 0.000 0.000 0.205 200 K C 1.937 178.643 176.600 0.176 0.000 1.050 200 K CA 1.838 58.097 56.287 -0.046 0.000 0.938 200 K CB -0.279 32.069 32.500 -0.254 0.000 0.718 200 K HN 0.607 nan 8.250 nan 0.000 0.442 201 W N 1.207 122.556 121.300 0.082 0.000 2.355 201 W HA -0.214 4.447 4.660 0.000 0.000 0.309 201 W C 1.724 178.395 176.519 0.253 0.000 1.206 201 W CA 1.080 58.547 57.345 0.203 0.000 1.284 201 W CB -0.107 29.444 29.460 0.152 0.000 1.145 201 W HN -0.266 nan 8.180 nan 0.000 0.502 202 V N 0.073 120.307 119.914 0.533 0.000 2.407 202 V HA -0.349 3.771 4.120 0.000 0.000 0.248 202 V C 2.162 178.368 176.094 0.187 0.000 1.055 202 V CA 2.389 64.923 62.300 0.390 0.000 1.049 202 V CB -1.340 30.667 31.823 0.307 0.000 0.662 202 V HN 0.342 nan 8.190 nan 0.000 0.455 203 H N 0.662 119.779 119.070 0.077 0.000 2.353 203 H HA -0.164 4.392 4.556 0.000 0.000 0.300 203 H C 1.957 177.245 175.328 -0.067 0.000 1.090 203 H CA 2.125 58.172 56.048 -0.003 0.000 1.327 203 H CB -0.107 29.639 29.762 -0.026 0.000 1.383 203 H HN 0.391 nan 8.280 nan 0.000 0.508 204 D N -1.086 119.201 120.400 -0.189 0.000 2.234 204 D HA -0.063 4.577 4.640 0.000 0.000 0.205 204 D C 1.358 177.302 176.300 -0.593 0.000 0.962 204 D CA 1.138 54.889 54.000 -0.415 0.000 0.855 204 D CB -0.063 40.488 40.800 -0.414 0.000 0.951 204 D HN 0.643 nan 8.370 nan 0.000 0.500 205 H N -1.156 117.645 119.070 -0.448 0.000 2.729 205 H HA 0.323 4.880 4.556 0.000 0.000 0.263 205 H C 1.368 176.607 175.328 -0.149 0.000 0.961 205 H CA 0.579 56.381 56.048 -0.411 0.000 1.217 205 H CB 0.632 29.887 29.762 -0.846 0.000 1.447 205 H HN 0.091 nan 8.280 nan 0.000 0.496 206 G N 1.227 110.049 108.800 0.037 0.000 2.221 206 G HA2 -0.320 3.640 3.960 0.000 0.000 0.265 206 G HA3 -0.320 3.640 3.960 0.000 0.000 0.265 206 G C 0.159 175.218 174.900 0.266 0.000 1.041 206 G CA 0.632 45.809 45.100 0.129 0.000 0.807 206 G HN 0.689 nan 8.290 nan 0.000 0.502 207 R N -2.616 118.035 120.500 0.253 0.000 2.741 207 R HA 0.717 5.057 4.340 0.000 0.000 0.274 207 R C -1.274 175.168 176.300 0.235 0.000 1.029 207 R CA -1.280 54.960 56.100 0.234 0.000 0.880 207 R CB 0.564 31.079 30.300 0.357 0.000 1.264 207 R HN 0.356 nan 8.270 nan 0.000 0.465 208 L N 2.269 123.535 121.223 0.072 0.000 2.371 208 L HA 0.366 4.707 4.340 0.000 0.000 0.272 208 L C -1.504 175.433 176.870 0.111 0.000 1.124 208 L CA -2.061 52.811 54.840 0.053 0.000 0.816 208 L CB 0.881 42.897 42.059 -0.071 0.000 1.129 208 L HN 0.639 nan 8.230 nan 0.000 0.448 209 P HA -0.056 nan 4.420 nan 0.000 0.230 209 P C -0.183 177.024 177.300 -0.154 0.000 1.158 209 P CA 0.828 63.629 63.100 -0.499 0.000 0.769 209 P CB 0.038 31.047 31.700 -1.153 0.000 0.807 210 V N -4.430 115.455 119.914 -0.047 0.000 3.102 210 V HA 0.479 4.599 4.120 0.000 0.000 0.312 210 V C 0.087 176.240 176.094 0.098 0.000 1.135 210 V CA -1.400 60.926 62.300 0.043 0.000 1.022 210 V CB 1.762 33.615 31.823 0.050 0.000 1.056 210 V HN -0.324 nan 8.190 nan 0.000 0.436 211 V N 2.622 122.621 119.914 0.141 0.000 2.694 211 V HA 0.161 4.281 4.120 0.000 0.000 0.306 211 V C 0.279 176.492 176.094 0.198 0.000 1.054 211 V CA 0.625 63.039 62.300 0.189 0.000 1.161 211 V CB 0.453 32.390 31.823 0.190 0.000 0.916 211 V HN 1.027 nan 8.190 nan 0.000 0.490 212 N N 3.719 122.581 118.700 0.270 0.000 2.491 212 N HA 0.426 5.166 4.740 0.000 0.000 0.274 212 N C -1.311 174.453 175.510 0.424 0.000 1.023 212 N CA -0.403 52.805 53.050 0.265 0.000 0.902 212 N CB 0.859 39.432 38.487 0.143 0.000 1.267 212 N HN 0.335 nan 8.380 nan 0.000 0.503 213 F N 1.200 121.227 119.950 0.127 0.000 2.440 213 F HA 0.718 5.245 4.527 0.000 0.000 0.328 213 F C 0.814 176.717 175.800 0.172 0.000 1.070 213 F CA -1.128 56.945 58.000 0.123 0.000 1.011 213 F CB 1.509 40.580 39.000 0.119 0.000 1.226 213 F HN 0.443 nan 8.300 nan 0.000 0.491 214 A N 1.539 124.478 122.820 0.199 0.000 2.304 214 A HA 0.872 5.192 4.320 0.000 0.000 0.301 214 A C -0.874 176.871 177.584 0.268 0.000 1.132 214 A CA 0.109 52.248 52.037 0.170 0.000 0.819 214 A CB 0.375 19.402 19.000 0.045 0.000 1.094 214 A HN 1.143 nan 8.150 nan 0.000 0.492 215 A N 0.316 123.265 122.820 0.215 0.000 2.594 215 A HA 0.784 5.104 4.320 0.000 0.000 0.296 215 A C 0.057 177.705 177.584 0.107 0.000 1.061 215 A CA 0.156 52.311 52.037 0.198 0.000 0.689 215 A CB 0.621 19.725 19.000 0.173 0.000 1.280 215 A HN 2.804 nan 8.150 nan 0.000 0.406 216 G N -0.159 108.687 108.800 0.076 0.000 3.110 216 G HA2 0.526 4.486 3.960 0.000 0.000 0.506 216 G HA3 0.526 4.486 3.960 0.000 0.000 0.506 216 G C 1.332 176.248 174.900 0.028 0.000 1.077 216 G CA 1.041 46.168 45.100 0.045 0.000 0.960 216 G HN 3.019 nan 8.290 nan 0.000 0.434 217 G N 0.217 109.031 108.800 0.022 0.000 2.159 217 G HA2 -0.094 3.866 3.960 0.000 0.000 0.227 217 G HA3 -0.094 3.866 3.960 0.000 0.000 0.227 217 G C 0.382 175.287 174.900 0.009 0.000 0.986 217 G CA 0.185 45.290 45.100 0.009 0.000 0.651 217 G HN 1.574 nan 8.290 nan 0.000 0.523 218 I N 1.693 122.275 120.570 0.019 0.000 2.329 218 I HA 0.508 4.678 4.170 0.000 0.000 0.295 218 I C 1.370 177.490 176.117 0.005 0.000 1.109 218 I CA 0.521 61.828 61.300 0.012 0.000 1.297 218 I CB 0.121 38.133 38.000 0.020 0.000 1.433 218 I HN 0.258 nan 8.210 nan 0.000 0.509 219 A N 5.121 127.940 122.820 -0.001 0.000 2.167 219 A HA 0.190 4.510 4.320 0.000 0.000 0.208 219 A C 1.017 178.593 177.584 -0.013 0.000 1.198 219 A CA 0.540 52.573 52.037 -0.007 0.000 0.863 219 A CB 0.226 19.222 19.000 -0.006 0.000 0.904 219 A HN 0.623 nan 8.150 nan 0.000 0.484 220 T N -5.160 109.389 114.554 -0.009 0.000 2.916 220 T HA 0.550 4.900 4.350 0.000 0.000 0.292 220 T C -2.580 172.118 174.700 -0.005 0.000 1.064 220 T CA -1.674 60.421 62.100 -0.009 0.000 1.011 220 T CB 1.791 70.656 68.868 -0.004 0.000 1.152 220 T HN -0.167 nan 8.240 nan 0.000 0.510 221 P HA -0.012 nan 4.420 nan 0.000 0.216 221 P C 1.658 178.972 177.300 0.023 0.000 1.150 221 P CA 1.579 64.684 63.100 0.008 0.000 0.837 221 P CB -0.245 31.462 31.700 0.012 0.000 0.786 222 A N -0.107 122.726 122.820 0.022 0.000 1.908 222 A HA -0.235 4.085 4.320 0.000 0.000 0.218 222 A C 1.979 179.581 177.584 0.031 0.000 1.181 222 A CA 2.095 54.151 52.037 0.032 0.000 0.627 222 A CB -1.378 17.634 19.000 0.019 0.000 0.818 222 A HN 0.105 nan 8.150 nan 0.000 0.445 223 D N 0.102 120.510 120.400 0.015 0.000 2.097 223 D HA -0.055 4.585 4.640 0.000 0.000 0.195 223 D C 2.276 178.578 176.300 0.003 0.000 0.989 223 D CA 1.563 55.568 54.000 0.008 0.000 0.827 223 D CB -0.518 40.283 40.800 0.001 0.000 0.966 223 D HN 0.422 nan 8.370 nan 0.000 0.456 224 A N 1.158 123.976 122.820 -0.005 0.000 1.877 224 A HA -0.071 4.249 4.320 0.000 0.000 0.216 224 A C 2.327 179.889 177.584 -0.036 0.000 1.186 224 A CA 2.382 54.400 52.037 -0.031 0.000 0.620 224 A CB -0.772 18.208 19.000 -0.035 0.000 0.822 224 A HN 0.242 nan 8.150 nan 0.000 0.443 225 A N -0.674 122.162 122.820 0.026 0.000 1.930 225 A HA 0.001 4.321 4.320 0.000 0.000 0.217 225 A C 2.112 179.772 177.584 0.126 0.000 1.175 225 A CA 1.651 53.742 52.037 0.089 0.000 0.627 225 A CB -0.582 18.533 19.000 0.191 0.000 0.815 225 A HN 0.697 nan 8.150 nan 0.000 0.443 226 L N -0.744 120.545 121.223 0.109 0.000 2.012 226 L HA -0.177 4.163 4.340 0.000 0.000 0.210 226 L C 2.279 179.176 176.870 0.044 0.000 1.073 226 L CA 2.095 57.000 54.840 0.108 0.000 0.748 226 L CB -0.480 41.607 42.059 0.047 0.000 0.891 226 L HN 0.305 nan 8.230 nan 0.000 0.431 227 M N -1.354 118.233 119.600 -0.022 0.000 2.213 227 M HA -0.171 4.309 4.480 0.000 0.000 0.263 227 M C 2.134 178.341 176.300 -0.155 0.000 1.062 227 M CA 1.452 56.719 55.300 -0.056 0.000 1.105 227 M CB -1.180 31.382 32.600 -0.062 0.000 1.385 227 M HN 0.312 nan 8.290 nan 0.000 0.417 228 M N -1.037 118.374 119.600 -0.315 0.000 2.175 228 M HA -0.131 4.349 4.480 0.000 0.000 0.264 228 M C 2.086 177.981 176.300 -0.676 0.000 1.063 228 M CA 1.433 56.326 55.300 -0.679 0.000 1.119 228 M CB -1.592 30.272 32.600 -1.226 0.000 1.377 228 M HN 0.308 nan 8.290 nan 0.000 0.415 229 H N 0.124 118.993 119.070 -0.335 0.000 2.456 229 H HA 0.057 4.613 4.556 0.000 0.000 0.296 229 H C 1.829 177.083 175.328 -0.124 0.000 1.079 229 H CA 1.051 57.030 56.048 -0.115 0.000 1.322 229 H CB -0.023 29.746 29.762 0.012 0.000 1.388 229 H HN 0.336 nan 8.280 nan 0.000 0.538 230 L N -0.225 120.991 121.223 -0.011 0.000 2.627 230 L HA 0.085 4.425 4.340 0.000 0.000 0.233 230 L C 1.360 178.170 176.870 -0.099 0.000 1.144 230 L CA 0.528 55.356 54.840 -0.019 0.000 0.892 230 L CB 0.111 42.200 42.059 0.050 0.000 1.039 230 L HN 0.362 nan 8.230 nan 0.000 0.442 231 G N -0.925 107.761 108.800 -0.190 0.000 2.141 231 G HA2 -0.226 3.734 3.960 0.000 0.000 0.231 231 G HA3 -0.226 3.734 3.960 0.000 0.000 0.231 231 G C 0.256 175.247 174.900 0.152 0.000 0.984 231 G CA -0.273 44.679 45.100 -0.245 0.000 0.660 231 G HN 0.099 nan 8.290 nan 0.000 0.525 232 M N 0.675 120.318 119.600 0.071 0.000 2.247 232 M HA 0.367 4.847 4.480 0.000 0.000 0.326 232 M C 0.897 177.168 176.300 -0.048 0.000 1.134 232 M CA -0.541 54.816 55.300 0.095 0.000 1.136 232 M CB 0.410 33.018 32.600 0.012 0.000 1.454 232 M HN -0.018 nan 8.290 nan 0.000 0.467 233 D N 0.499 120.894 120.400 -0.009 0.000 2.349 233 D HA 0.306 4.946 4.640 0.000 0.000 0.215 233 D C 0.970 177.009 176.300 -0.435 0.000 1.016 233 D CA 0.518 54.493 54.000 -0.043 0.000 0.870 233 D CB 0.715 41.661 40.800 0.244 0.000 0.917 233 D HN 0.810 nan 8.370 nan 0.000 0.524 234 G N -0.283 107.914 108.800 -1.005 0.000 2.317 234 G HA2 0.376 4.336 3.960 0.000 0.000 0.293 234 G HA3 0.376 4.336 3.960 0.000 0.000 0.293 234 G C -1.635 172.374 174.900 -1.485 0.000 1.287 234 G CA -0.194 43.961 45.100 -1.576 0.000 0.850 234 G HN 0.188 nan 8.290 nan 0.000 0.515 235 V N -2.899 116.396 119.914 -1.032 0.000 3.049 235 V HA 0.911 5.031 4.120 0.000 0.000 0.309 235 V C -1.294 174.733 176.094 -0.111 0.000 1.148 235 V CA -1.334 60.749 62.300 -0.360 0.000 0.990 235 V CB 1.864 33.580 31.823 -0.179 0.000 1.039 235 V HN 0.831 nan 8.190 nan 0.000 0.430 236 F N 2.555 122.574 119.950 0.115 0.000 2.436 236 F HA 0.821 5.348 4.527 0.000 0.000 0.340 236 F C 0.267 176.087 175.800 0.033 0.000 1.113 236 F CA -0.483 57.574 58.000 0.094 0.000 1.022 236 F CB 2.164 41.213 39.000 0.081 0.000 1.128 236 F HN 0.709 nan 8.300 nan 0.000 0.466 237 V N 0.569 120.599 119.914 0.194 0.000 2.823 237 V HA 0.958 5.078 4.120 0.000 0.000 0.312 237 V C 0.048 176.203 176.094 0.103 0.000 1.072 237 V CA -0.891 61.471 62.300 0.104 0.000 0.937 237 V CB 1.074 32.917 31.823 0.033 0.000 1.013 237 V HN 0.844 nan 8.190 nan 0.000 0.430 238 G N 1.487 110.330 108.800 0.072 0.000 2.616 238 G HA2 0.395 4.355 3.960 0.000 0.000 0.268 238 G HA3 0.395 4.355 3.960 0.000 0.000 0.268 238 G C 0.919 175.874 174.900 0.092 0.000 1.213 238 G CA 0.053 45.199 45.100 0.076 0.000 0.926 238 G HN 1.624 nan 8.290 nan 0.000 0.523 239 S N -0.981 114.803 115.700 0.141 0.000 2.603 239 S HA 0.014 4.484 4.470 0.000 0.000 0.229 239 S C 2.155 176.869 174.600 0.189 0.000 0.972 239 S CA 0.730 59.092 58.200 0.270 0.000 0.935 239 S CB -0.019 63.328 63.200 0.243 0.000 0.769 239 S HN 0.879 nan 8.310 nan 0.000 0.536 240 G N 2.196 111.037 108.800 0.069 0.000 2.479 240 G HA2 -0.081 3.879 3.960 0.000 0.000 0.220 240 G HA3 -0.081 3.879 3.960 0.000 0.000 0.220 240 G C 1.191 176.068 174.900 -0.039 0.000 1.115 240 G CA 0.710 45.826 45.100 0.027 0.000 0.757 240 G HN 0.626 nan 8.290 nan 0.000 0.560 241 I N -0.335 120.138 120.570 -0.161 0.000 2.454 241 I HA -0.093 4.077 4.170 0.000 0.000 0.254 241 I C 1.178 177.045 176.117 -0.415 0.000 1.156 241 I CA 0.706 61.789 61.300 -0.362 0.000 1.433 241 I CB -0.146 37.480 38.000 -0.623 0.000 1.082 241 I HN 0.073 nan 8.210 nan 0.000 0.432 242 F N 1.416 121.372 119.950 0.009 0.000 2.701 242 F HA 0.104 4.631 4.527 -0.000 0.000 0.295 242 F C 1.389 177.192 175.800 0.006 0.000 1.165 242 F CA 0.065 58.069 58.000 0.007 0.000 1.399 242 F CB -0.334 38.670 39.000 0.007 0.000 0.996 242 F HN 0.109 nan 8.300 nan 0.000 0.513 243 K N -3.157 117.302 120.400 0.099 0.000 2.603 243 K HA 0.286 4.606 4.320 0.000 0.000 0.202 243 K C 0.812 177.430 176.600 0.030 0.000 1.279 243 K CA 0.153 56.483 56.287 0.070 0.000 1.056 243 K CB -0.060 32.481 32.500 0.069 0.000 1.062 243 K HN -0.093 nan 8.250 nan 0.000 0.606 244 S N 0.604 116.308 115.700 0.006 0.000 2.315 244 S HA 0.188 4.658 4.470 0.000 0.000 0.211 244 S C 1.441 176.042 174.600 0.001 0.000 1.029 244 S CA 1.266 59.462 58.200 -0.007 0.000 0.956 244 S CB 0.123 63.305 63.200 -0.031 0.000 0.918 244 S HN 0.625 nan 8.310 nan 0.000 0.470 245 G N -0.136 108.665 108.800 0.001 0.000 4.286 245 G HA2 0.077 4.037 3.960 0.000 0.000 0.204 245 G HA3 0.077 4.037 3.960 0.000 0.000 0.204 245 G C -1.004 173.903 174.900 0.011 0.000 1.218 245 G CA -0.065 45.039 45.100 0.007 0.000 1.010 245 G HN 0.338 nan 8.290 nan 0.000 0.384 246 D N 1.984 122.383 120.400 -0.001 0.000 2.458 246 D HA 0.349 4.989 4.640 0.000 0.000 0.258 246 D C -1.097 175.196 176.300 -0.012 0.000 1.134 246 D CA -1.738 52.264 54.000 0.003 0.000 0.915 246 D CB 2.120 42.920 40.800 -0.001 0.000 1.028 246 D HN 0.058 nan 8.370 nan 0.000 0.508 247 P HA -0.209 nan 4.420 nan 0.000 0.216 247 P C 1.294 178.561 177.300 -0.054 0.000 1.154 247 P CA 0.951 64.031 63.100 -0.033 0.000 0.865 247 P CB 0.581 32.376 31.700 0.158 0.000 0.789 248 R N 0.070 120.580 120.500 0.015 0.000 2.066 248 R HA -0.089 4.251 4.340 0.000 0.000 0.232 248 R C 2.687 178.980 176.300 -0.012 0.000 1.131 248 R CA 1.484 57.594 56.100 0.017 0.000 0.955 248 R CB -0.564 29.757 30.300 0.036 0.000 0.851 248 R HN 0.224 nan 8.270 nan 0.000 0.432 249 K N 0.685 121.076 120.400 -0.015 0.000 2.026 249 K HA -0.203 4.118 4.320 0.000 0.000 0.208 249 K C 2.250 178.828 176.600 -0.036 0.000 1.048 249 K CA 1.373 57.650 56.287 -0.018 0.000 0.929 249 K CB 0.019 32.511 32.500 -0.012 0.000 0.713 249 K HN -0.132 nan 8.250 nan 0.000 0.439 250 R N 0.586 121.049 120.500 -0.062 0.000 2.073 250 R HA -0.058 4.282 4.340 0.000 0.000 0.234 250 R C 2.011 178.249 176.300 -0.103 0.000 1.134 250 R CA 1.840 57.888 56.100 -0.085 0.000 0.952 250 R CB -0.750 29.478 30.300 -0.121 0.000 0.850 250 R HN 0.323 nan 8.270 nan 0.000 0.433 251 A N 0.255 122.991 122.820 -0.141 0.000 1.877 251 A HA -0.177 4.143 4.320 0.000 0.000 0.216 251 A C 2.187 179.738 177.584 -0.056 0.000 1.186 251 A CA 1.812 53.770 52.037 -0.131 0.000 0.620 251 A CB -0.569 18.345 19.000 -0.144 0.000 0.822 251 A HN 0.293 nan 8.150 nan 0.000 0.443 252 R N 0.210 120.691 120.500 -0.032 0.000 2.096 252 R HA -0.015 4.325 4.340 0.000 0.000 0.235 252 R C 2.101 178.401 176.300 -0.001 0.000 1.127 252 R CA 1.819 57.916 56.100 -0.005 0.000 0.968 252 R CB -0.914 29.389 30.300 0.005 0.000 0.861 252 R HN 0.410 nan 8.270 nan 0.000 0.440 253 A N 0.679 123.492 122.820 -0.012 0.000 1.902 253 A HA -0.107 4.213 4.320 0.000 0.000 0.217 253 A C 2.016 179.600 177.584 0.001 0.000 1.181 253 A CA 1.532 53.568 52.037 -0.002 0.000 0.623 253 A CB -0.480 18.513 19.000 -0.012 0.000 0.818 253 A HN 0.276 nan 8.150 nan 0.000 0.443 254 I N -0.152 120.407 120.570 -0.018 0.000 2.252 254 I HA -0.153 4.017 4.170 0.000 0.000 0.245 254 I C 2.532 178.640 176.117 -0.015 0.000 1.102 254 I CA 1.054 62.342 61.300 -0.020 0.000 1.385 254 I CB -1.451 36.525 38.000 -0.039 0.000 1.064 254 I HN 0.129 nan 8.210 nan 0.000 0.414 255 V N 1.277 121.184 119.914 -0.012 0.000 2.287 255 V HA -0.269 3.851 4.120 0.000 0.000 0.248 255 V C 2.713 178.811 176.094 0.007 0.000 1.053 255 V CA 1.803 64.099 62.300 -0.008 0.000 1.027 255 V CB -0.725 31.100 31.823 0.003 0.000 0.646 255 V HN 0.380 nan 8.190 nan 0.000 0.447 256 R N -0.113 120.412 120.500 0.042 0.000 2.115 256 R HA -0.047 4.293 4.340 0.000 0.000 0.230 256 R C 2.413 178.785 176.300 0.120 0.000 1.111 256 R CA 1.275 57.441 56.100 0.111 0.000 0.976 256 R CB -0.531 29.847 30.300 0.131 0.000 0.870 256 R HN 0.541 nan 8.270 nan 0.000 0.445 257 A N 0.702 123.566 122.820 0.073 0.000 1.933 257 A HA -0.100 4.220 4.320 0.000 0.000 0.218 257 A C 2.299 179.933 177.584 0.083 0.000 1.175 257 A CA 1.257 53.343 52.037 0.082 0.000 0.628 257 A CB -0.352 18.679 19.000 0.052 0.000 0.814 257 A HN 0.106 nan 8.150 nan 0.000 0.444 258 V N -0.434 119.494 119.914 0.024 0.000 2.379 258 V HA -0.147 3.973 4.120 0.000 0.000 0.245 258 V C 2.974 179.083 176.094 0.024 0.000 1.044 258 V CA 1.688 63.984 62.300 -0.005 0.000 1.036 258 V CB -0.973 30.797 31.823 -0.088 0.000 0.664 258 V HN 0.586 nan 8.190 nan 0.000 0.453 259 A N -1.363 121.410 122.820 -0.080 0.000 2.015 259 A HA -0.137 4.183 4.320 0.000 0.000 0.219 259 A C 1.485 178.771 177.584 -0.497 0.000 1.163 259 A CA 1.206 53.076 52.037 -0.278 0.000 0.646 259 A CB -0.346 18.419 19.000 -0.392 0.000 0.806 259 A HN 0.693 nan 8.150 nan 0.000 0.448 260 H N -1.446 117.635 119.070 0.019 0.000 2.587 260 H HA 0.146 4.702 4.556 0.000 0.000 0.245 260 H C 0.542 175.832 175.328 -0.063 0.000 1.238 260 H CA -0.164 55.847 56.048 -0.062 0.000 0.963 260 H CB -0.500 29.239 29.762 -0.040 0.000 1.904 260 H HN 0.766 nan 8.280 nan 0.000 0.584 261 Y N -0.265 120.019 120.300 -0.026 0.000 2.384 261 Y HA -0.137 4.413 4.550 0.000 0.000 0.289 261 Y C 1.310 177.219 175.900 0.014 0.000 1.152 261 Y CA 1.040 59.108 58.100 -0.053 0.000 1.258 261 Y CB -0.277 38.056 38.460 -0.212 0.000 0.979 261 Y HN 0.009 nan 8.280 nan 0.000 0.549 262 N N 0.455 118.889 118.700 -0.443 0.000 2.251 262 N HA -0.008 4.732 4.740 0.000 0.000 0.217 262 N C -1.185 174.303 175.510 -0.038 0.000 1.124 262 N CA 0.009 52.955 53.050 -0.173 0.000 0.843 262 N CB -0.092 38.166 38.487 -0.381 0.000 1.024 262 N HN 0.328 nan 8.380 nan 0.000 0.501 263 D N -0.124 120.274 120.400 -0.005 0.000 2.472 263 D HA 0.268 4.908 4.640 0.000 0.000 0.234 263 D C -1.898 174.416 176.300 0.023 0.000 1.088 263 D CA -2.166 51.835 54.000 0.001 0.000 0.882 263 D CB 1.656 42.445 40.800 -0.018 0.000 1.037 263 D HN 0.036 nan 8.370 nan 0.000 0.520 264 P HA -0.157 nan 4.420 nan 0.000 0.216 264 P C 0.855 178.159 177.300 0.006 0.000 1.153 264 P CA 1.135 64.246 63.100 0.019 0.000 0.858 264 P CB 0.599 32.303 31.700 0.006 0.000 0.789 265 E N -0.885 119.309 120.200 -0.010 0.000 2.077 265 E HA -0.107 4.243 4.350 0.000 0.000 0.193 265 E C 2.043 178.628 176.600 -0.024 0.000 0.989 265 E CA 0.837 57.225 56.400 -0.020 0.000 0.800 265 E CB -1.323 28.358 29.700 -0.032 0.000 0.746 265 E HN 0.031 nan 8.360 nan 0.000 0.452 266 V N 0.779 120.674 119.914 -0.033 0.000 2.358 266 V HA -0.221 3.899 4.120 0.000 0.000 0.246 266 V C 2.219 178.316 176.094 0.005 0.000 1.047 266 V CA 1.391 63.669 62.300 -0.037 0.000 1.035 266 V CB -0.485 31.296 31.823 -0.071 0.000 0.658 266 V HN 0.242 nan 8.190 nan 0.000 0.452 267 L N 0.159 121.399 121.223 0.028 0.000 2.046 267 L HA -0.172 4.168 4.340 0.000 0.000 0.208 267 L C 2.736 179.619 176.870 0.021 0.000 1.077 267 L CA 1.641 56.505 54.840 0.040 0.000 0.747 267 L CB -0.858 41.237 42.059 0.059 0.000 0.896 267 L HN 0.367 nan 8.230 nan 0.000 0.432 268 A N -0.208 122.618 122.820 0.010 0.000 1.898 268 A HA -0.247 4.073 4.320 0.000 0.000 0.216 268 A C 2.286 179.870 177.584 -0.001 0.000 1.181 268 A CA 1.745 53.784 52.037 0.003 0.000 0.620 268 A CB -0.512 18.487 19.000 -0.002 0.000 0.819 268 A HN 0.477 nan 8.150 nan 0.000 0.442 269 E N 0.211 120.408 120.200 -0.005 0.000 2.038 269 E HA -0.181 4.169 4.350 0.000 0.000 0.195 269 E C 1.914 178.512 176.600 -0.004 0.000 1.000 269 E CA 2.246 58.641 56.400 -0.008 0.000 0.803 269 E CB -0.236 29.453 29.700 -0.018 0.000 0.750 269 E HN 0.557 nan 8.360 nan 0.000 0.448 270 V N -1.512 118.403 119.914 0.002 0.000 2.970 270 V HA -0.019 4.101 4.120 0.000 0.000 0.260 270 V C 1.823 177.919 176.094 0.003 0.000 1.100 270 V CA 1.597 63.900 62.300 0.005 0.000 1.122 270 V CB 0.208 32.041 31.823 0.016 0.000 0.721 270 V HN 0.078 nan 8.190 nan 0.000 0.483 271 S N -0.416 115.286 115.700 0.003 0.000 2.501 271 S HA 0.111 4.581 4.470 0.000 0.000 0.220 271 S C 0.874 175.472 174.600 -0.002 0.000 0.997 271 S CA 0.112 58.313 58.200 0.001 0.000 0.919 271 S CB -0.182 63.020 63.200 0.004 0.000 0.778 271 S HN 0.825 nan 8.310 nan 0.000 0.523 272 E N 1.981 122.180 120.200 -0.003 0.000 2.360 272 E HA 0.024 4.374 4.350 0.000 0.000 0.269 272 E C -0.427 176.170 176.600 -0.005 0.000 1.022 272 E CA -0.018 56.380 56.400 -0.004 0.000 0.887 272 E CB 0.318 30.015 29.700 -0.004 0.000 0.990 272 E HN 0.054 nan 8.360 nan 0.000 0.426 273 D N 3.236 123.633 120.400 -0.004 0.000 2.692 273 D HA -0.212 4.428 4.640 0.000 0.000 0.233 273 D C -0.118 176.178 176.300 -0.006 0.000 1.172 273 D CA 0.337 54.334 54.000 -0.004 0.000 0.636 273 D CB -0.812 39.986 40.800 -0.004 0.000 1.028 273 D HN 0.397 nan 8.370 nan 0.000 0.419 274 L N -0.134 121.084 121.223 -0.008 0.000 2.567 274 L HA 0.426 4.766 4.340 0.000 0.000 0.225 274 L C 1.533 178.395 176.870 -0.013 0.000 1.119 274 L CA 1.631 56.465 54.840 -0.011 0.000 0.871 274 L CB -0.187 41.864 42.059 -0.013 0.000 1.036 274 L HN 0.584 nan 8.230 nan 0.000 0.459 275 G N 0.306 109.101 108.800 -0.009 0.000 2.760 275 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 275 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 275 G C -0.431 174.464 174.900 -0.009 0.000 1.359 275 G CA -0.133 44.962 45.100 -0.008 0.000 0.861 275 G HN 0.576 nan 8.290 nan 0.000 0.541 276 E N 0.787 120.983 120.200 -0.007 0.000 2.338 276 E HA 0.515 4.865 4.350 0.000 0.000 0.272 276 E C -2.220 174.373 176.600 -0.011 0.000 1.029 276 E CA -1.533 54.863 56.400 -0.007 0.000 0.872 276 E CB 1.339 31.037 29.700 -0.003 0.000 1.015 276 E HN 0.452 nan 8.360 nan 0.000 0.417 277 P HA 0.000 nan 4.420 nan 0.000 0.276 277 P C -0.024 177.270 177.300 -0.010 0.000 1.230 277 P CA -0.071 63.019 63.100 -0.016 0.000 0.776 277 P CB 0.719 32.411 31.700 -0.014 0.000 0.888 278 M N 0.000 119.592 119.600 -0.013 0.000 2.572 278 M HA 0.000 4.480 4.480 0.000 0.000 0.227 278 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 278 M CB 0.000 32.602 32.600 0.003 0.000 1.302 278 M HN 0.000 nan 8.290 nan 0.000 0.411