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 1yu0_1_A DATA FIRST_RESID 5 DATA SEQUENCE VQFRGGTTAQ HATFTGAARE ITVDTDKNTV VVHDGATAGG FPLARHDLVK DATA SEQUENCE TAFIKADKSA VAFTRTGNAT ASIKAGTIVE VNGKLVQFTA DTAITMPALT DATA SEQUENCE AGTDYAIYVC DDGTVRADSN FSAPTGYTST TARKVGGFHY APGSNAAAQA DATA SEQUENCE GGNTTAQINE YSLWDIKFRP AALDPRGMTL VAGAFWADIY LLGVNHLTDG DATA SEQUENCE TSKYNVTIAD GSASPKKSTK FGGDGSAAYS DGAWYNFAEV MTHHGKRLPN DATA SEQUENCE YNEFQALAFG TTEATSSGGT DVPTTGVNGT GATSAWNIFT SKWGVVQASG DATA SEQUENCE CLWTWGNEFG GVNGASEYTA NTGGRGSVYA QPAAALFGGA WNGTSLSGSR DATA SEQUENCE AALWYSGPSF SFAFFGARGV CDHLIL 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.014 176.094 -0.133 0.000 1.182 5 V CA 0.000 62.222 62.300 -0.131 0.000 1.235 5 V CB 0.000 31.700 31.823 -0.206 0.000 1.184 6 Q N 3.810 123.524 119.800 -0.143 0.000 2.333 6 Q HA 0.663 5.003 4.340 -0.000 0.000 0.265 6 Q C -1.068 174.861 176.000 -0.118 0.000 0.989 6 Q CA -0.449 55.327 55.803 -0.044 0.000 0.842 6 Q CB 2.421 31.159 28.738 0.001 0.000 1.262 6 Q HN 0.618 nan 8.270 nan 0.000 0.451 7 F N 1.029 120.996 119.950 0.027 0.000 2.406 7 F HA 0.243 4.770 4.527 -0.000 0.000 0.327 7 F C 1.058 176.870 175.800 0.021 0.000 1.153 7 F CA -0.385 57.637 58.000 0.036 0.000 1.218 7 F CB 0.590 39.625 39.000 0.058 0.000 1.215 7 F HN 0.300 nan 8.300 nan 0.000 0.570 8 R N 0.618 121.230 120.500 0.186 0.000 2.679 8 R HA 0.443 4.783 4.340 -0.000 0.000 0.268 8 R C 0.233 176.579 176.300 0.077 0.000 1.044 8 R CA 0.383 56.523 56.100 0.067 0.000 1.105 8 R CB 0.073 30.374 30.300 0.001 0.000 0.989 8 R HN 0.855 nan 8.270 nan 0.000 0.447 9 G N -0.597 108.199 108.800 -0.007 0.000 2.682 9 G HA2 0.697 4.657 3.960 -0.000 0.000 0.290 9 G HA3 0.697 4.657 3.960 -0.000 0.000 0.290 9 G C -1.214 173.655 174.900 -0.051 0.000 1.425 9 G CA -0.282 44.842 45.100 0.040 0.000 0.807 9 G HN 0.761 nan 8.290 nan 0.000 0.482 10 G N -1.370 107.471 108.800 0.069 0.000 2.441 10 G HA2 0.673 4.633 3.960 -0.000 0.000 0.294 10 G HA3 0.673 4.633 3.960 -0.000 0.000 0.294 10 G C -0.103 174.899 174.900 0.172 0.000 1.393 10 G CA 0.536 45.644 45.100 0.013 0.000 0.796 10 G HN 1.427 nan 8.290 nan 0.000 0.494 11 T N -2.307 112.312 114.554 0.108 0.000 2.726 11 T HA 0.396 4.745 4.350 -0.000 0.000 0.294 11 T C 1.587 176.406 174.700 0.198 0.000 1.013 11 T CA 1.014 63.183 62.100 0.115 0.000 0.996 11 T CB 0.770 69.673 68.868 0.059 0.000 1.016 11 T HN 0.468 nan 8.240 nan 0.000 0.529 12 T N 1.012 115.632 114.554 0.109 0.000 2.746 12 T HA -0.005 4.344 4.350 -0.000 0.000 0.267 12 T C 2.411 177.183 174.700 0.120 0.000 1.039 12 T CA 1.261 63.418 62.100 0.094 0.000 1.142 12 T CB -0.861 68.024 68.868 0.029 0.000 0.866 12 T HN 0.781 nan 8.240 nan 0.000 0.444 13 A N 1.415 124.284 122.820 0.082 0.000 1.902 13 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 13 A C 2.288 179.916 177.584 0.073 0.000 1.181 13 A CA 1.497 53.573 52.037 0.066 0.000 0.623 13 A CB -0.640 18.385 19.000 0.041 0.000 0.818 13 A HN 0.535 nan 8.150 nan 0.000 0.443 14 Q N -1.462 118.376 119.800 0.064 0.000 2.124 14 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 14 Q C 1.919 177.932 176.000 0.020 0.000 0.977 14 Q CA 1.740 57.548 55.803 0.010 0.000 0.850 14 Q CB -0.256 28.444 28.738 -0.063 0.000 0.901 14 Q HN 0.869 nan 8.270 nan 0.000 0.429 15 H N -0.218 118.884 119.070 0.055 0.000 2.457 15 H HA -0.024 4.532 4.556 -0.000 0.000 0.294 15 H C 1.902 177.329 175.328 0.165 0.000 1.064 15 H CA 1.155 57.289 56.048 0.144 0.000 1.330 15 H CB 0.011 29.846 29.762 0.123 0.000 1.395 15 H HN 0.321 nan 8.280 nan 0.000 0.541 16 A N 0.025 122.965 122.820 0.200 0.000 1.978 16 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 16 A C 2.104 179.750 177.584 0.104 0.000 1.170 16 A CA 1.915 54.027 52.037 0.124 0.000 0.636 16 A CB -0.598 18.448 19.000 0.077 0.000 0.810 16 A HN 0.540 nan 8.150 nan 0.000 0.448 17 T N -4.528 110.095 114.554 0.116 0.000 3.134 17 T HA 0.434 4.784 4.350 -0.000 0.000 0.260 17 T C -0.140 174.637 174.700 0.129 0.000 1.027 17 T CA -0.416 61.738 62.100 0.091 0.000 0.913 17 T CB -0.427 68.481 68.868 0.066 0.000 1.046 17 T HN 0.202 nan 8.240 nan 0.000 0.553 18 F N 2.430 122.379 119.950 -0.002 0.000 2.458 18 F HA 0.620 5.147 4.527 -0.000 0.000 0.336 18 F C -0.813 174.991 175.800 0.007 0.000 1.114 18 F CA -0.615 57.364 58.000 -0.035 0.000 0.987 18 F CB 1.890 40.823 39.000 -0.112 0.000 1.130 18 F HN -0.083 nan 8.300 nan 0.000 0.458 19 T N 5.435 119.502 114.554 -0.812 0.000 2.809 19 T HA 0.527 4.877 4.350 -0.000 0.000 0.296 19 T C 0.320 174.331 174.700 -1.149 0.000 1.015 19 T CA -0.561 61.145 62.100 -0.658 0.000 0.954 19 T CB 0.972 69.665 68.868 -0.290 0.000 0.950 19 T HN 0.896 nan 8.240 nan 0.000 0.450 20 G N 1.804 109.923 108.800 -1.134 0.000 2.599 20 G HA2 0.577 4.537 3.960 -0.000 0.000 0.264 20 G HA3 0.577 4.537 3.960 -0.000 0.000 0.264 20 G C 0.230 174.968 174.900 -0.271 0.000 1.200 20 G CA -0.715 43.860 45.100 -0.876 0.000 0.896 20 G HN 0.964 nan 8.290 nan 0.000 0.536 21 A N -0.200 122.554 122.820 -0.109 0.000 2.448 21 A HA 0.573 4.893 4.320 -0.000 0.000 0.239 21 A C 1.134 178.761 177.584 0.073 0.000 1.080 21 A CA 0.365 52.397 52.037 -0.008 0.000 0.779 21 A CB -0.166 18.846 19.000 0.020 0.000 1.026 21 A HN 2.006 nan 8.150 nan 0.000 0.499 22 A N 1.253 124.113 122.820 0.065 0.000 2.566 22 A HA 0.395 4.715 4.320 -0.000 0.000 0.245 22 A C 1.134 178.776 177.584 0.097 0.000 1.056 22 A CA 0.637 52.725 52.037 0.086 0.000 0.757 22 A CB -0.543 18.489 19.000 0.054 0.000 0.979 22 A HN 1.220 nan 8.150 nan 0.000 0.508 23 R N -0.155 120.416 120.500 0.118 0.000 3.936 23 R HA -0.166 4.174 4.340 -0.000 0.000 0.366 23 R C 0.160 176.548 176.300 0.148 0.000 1.158 23 R CA 1.353 57.517 56.100 0.107 0.000 0.969 23 R CB -1.866 28.477 30.300 0.071 0.000 1.504 23 R HN 0.934 nan 8.270 nan 0.000 0.538 24 E N 1.387 121.707 120.200 0.200 0.000 2.331 24 E HA 0.372 4.722 4.350 -0.000 0.000 0.272 24 E C -0.405 176.398 176.600 0.339 0.000 1.036 24 E CA -0.291 56.259 56.400 0.250 0.000 0.864 24 E CB 0.688 30.516 29.700 0.215 0.000 1.035 24 E HN 0.182 nan 8.360 nan 0.000 0.408 25 I N 3.536 124.289 120.570 0.304 0.000 2.404 25 I HA 0.234 4.403 4.170 -0.000 0.000 0.293 25 I C 0.176 176.468 176.117 0.291 0.000 0.992 25 I CA -0.393 61.028 61.300 0.202 0.000 1.149 25 I CB 1.859 39.784 38.000 -0.124 0.000 1.315 25 I HN 0.607 nan 8.210 nan 0.000 0.446 26 T N 2.801 117.558 114.554 0.338 0.000 2.926 26 T HA 0.715 5.065 4.350 -0.000 0.000 0.289 26 T C -0.655 174.164 174.700 0.199 0.000 1.054 26 T CA -0.772 61.531 62.100 0.339 0.000 1.015 26 T CB 1.985 71.151 68.868 0.497 0.000 1.167 26 T HN 0.162 nan 8.240 nan 0.000 0.526 27 V N 1.869 121.903 119.914 0.201 0.000 2.448 27 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 27 V C -0.394 175.781 176.094 0.136 0.000 1.025 27 V CA -0.809 61.552 62.300 0.102 0.000 0.859 27 V CB 1.492 33.368 31.823 0.088 0.000 0.988 27 V HN 1.031 nan 8.190 nan 0.000 0.431 28 D N 3.522 123.899 120.400 -0.039 0.000 2.339 28 D HA 0.086 4.726 4.640 -0.000 0.000 0.241 28 D C 1.281 177.580 176.300 -0.001 0.000 1.183 28 D CA 0.091 54.031 54.000 -0.100 0.000 0.859 28 D CB 1.925 42.544 40.800 -0.302 0.000 1.067 28 D HN 0.723 nan 8.370 nan 0.000 0.484 29 T N 0.462 115.048 114.554 0.053 0.000 3.088 29 T HA -0.056 4.294 4.350 -0.000 0.000 0.259 29 T C 1.013 175.727 174.700 0.023 0.000 1.122 29 T CA 0.346 62.469 62.100 0.039 0.000 1.095 29 T CB 0.286 69.183 68.868 0.047 0.000 0.930 29 T HN 0.208 nan 8.240 nan 0.000 0.508 30 D N 1.924 122.335 120.400 0.019 0.000 2.162 30 D HA 0.048 4.688 4.640 -0.000 0.000 0.203 30 D C 1.988 178.288 176.300 -0.000 0.000 0.967 30 D CA 0.968 54.975 54.000 0.011 0.000 0.840 30 D CB 0.043 40.850 40.800 0.012 0.000 0.972 30 D HN 0.472 nan 8.370 nan 0.000 0.482 31 K N -0.001 120.390 120.400 -0.015 0.000 2.356 31 K HA 0.088 4.408 4.320 -0.000 0.000 0.195 31 K C -0.178 176.414 176.600 -0.014 0.000 1.037 31 K CA -0.065 56.210 56.287 -0.020 0.000 1.014 31 K CB 0.242 32.716 32.500 -0.043 0.000 0.815 31 K HN 0.010 nan 8.250 nan 0.000 0.507 32 N N 1.116 119.811 118.700 -0.009 0.000 2.714 32 N HA -0.185 4.555 4.740 -0.000 0.000 0.253 32 N C -0.912 174.591 175.510 -0.011 0.000 1.024 32 N CA 0.733 53.782 53.050 -0.002 0.000 0.726 32 N CB -0.627 37.864 38.487 0.008 0.000 0.908 32 N HN 0.131 nan 8.380 nan 0.000 0.542 33 T N -1.184 113.352 114.554 -0.030 0.000 2.841 33 T HA 0.574 4.923 4.350 -0.000 0.000 0.296 33 T C -0.496 174.168 174.700 -0.060 0.000 1.166 33 T CA -0.569 61.507 62.100 -0.040 0.000 1.007 33 T CB 1.536 70.379 68.868 -0.041 0.000 1.253 33 T HN -0.059 nan 8.240 nan 0.000 0.511 34 V N 2.554 122.428 119.914 -0.067 0.000 2.649 34 V HA 0.497 4.617 4.120 -0.000 0.000 0.292 34 V C -0.221 175.827 176.094 -0.078 0.000 1.055 34 V CA -0.257 61.991 62.300 -0.087 0.000 1.023 34 V CB 1.531 33.286 31.823 -0.112 0.000 0.992 34 V HN 0.666 nan 8.190 nan 0.000 0.480 35 V N 5.513 125.390 119.914 -0.063 0.000 2.444 35 V HA 0.397 4.517 4.120 -0.000 0.000 0.294 35 V C -0.149 175.877 176.094 -0.112 0.000 1.022 35 V CA -0.608 61.633 62.300 -0.099 0.000 0.850 35 V CB 1.804 33.555 31.823 -0.120 0.000 0.992 35 V HN 0.587 nan 8.190 nan 0.000 0.426 36 V N 4.987 124.842 119.914 -0.097 0.000 2.567 36 V HA 0.459 4.579 4.120 -0.000 0.000 0.289 36 V C -0.065 175.967 176.094 -0.105 0.000 1.049 36 V CA -0.524 61.759 62.300 -0.028 0.000 0.969 36 V CB 1.173 33.010 31.823 0.024 0.000 0.995 36 V HN 0.793 nan 8.190 nan 0.000 0.471 37 H N 3.352 122.560 119.070 0.230 0.000 2.573 37 H HA 0.393 4.949 4.556 -0.000 0.000 0.351 37 H C -0.372 175.074 175.328 0.198 0.000 1.163 37 H CA -0.568 55.619 56.048 0.232 0.000 1.205 37 H CB 2.392 32.245 29.762 0.152 0.000 1.605 37 H HN 0.842 nan 8.280 nan 0.000 0.525 38 D N -0.530 120.069 120.400 0.332 0.000 2.503 38 D HA 0.099 4.739 4.640 -0.000 0.000 0.218 38 D C 1.370 177.754 176.300 0.139 0.000 1.183 38 D CA 0.294 54.424 54.000 0.216 0.000 0.827 38 D CB 0.362 41.325 40.800 0.272 0.000 1.034 38 D HN 0.899 nan 8.370 nan 0.000 0.510 39 G N 0.010 108.879 108.800 0.115 0.000 2.184 39 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 39 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 39 G C 0.932 175.841 174.900 0.014 0.000 0.975 39 G CA 0.514 45.633 45.100 0.032 0.000 0.642 39 G HN 0.982 nan 8.290 nan 0.000 0.536 40 A N -1.766 121.082 122.820 0.047 0.000 1.937 40 A HA 0.596 4.916 4.320 -0.000 0.000 0.198 40 A C 0.946 178.539 177.584 0.016 0.000 1.635 40 A CA 1.603 53.659 52.037 0.031 0.000 1.111 40 A CB 0.467 19.500 19.000 0.055 0.000 1.165 40 A HN 0.735 nan 8.150 nan 0.000 0.460 41 T N 2.277 116.850 114.554 0.031 0.000 2.738 41 T HA 0.576 4.926 4.350 -0.000 0.000 0.298 41 T C 0.197 174.849 174.700 -0.079 0.000 0.962 41 T CA 0.269 62.336 62.100 -0.054 0.000 0.972 41 T CB 1.003 69.767 68.868 -0.172 0.000 0.928 41 T HN 0.601 nan 8.240 nan 0.000 0.474 42 A N 2.539 125.322 122.820 -0.062 0.000 2.520 42 A HA 0.534 4.854 4.320 -0.000 0.000 0.245 42 A C 1.614 179.188 177.584 -0.017 0.000 1.072 42 A CA 0.364 52.384 52.037 -0.028 0.000 0.761 42 A CB -0.658 18.332 19.000 -0.016 0.000 1.004 42 A HN 1.485 nan 8.150 nan 0.000 0.499 43 G N 1.404 110.265 108.800 0.101 0.000 2.225 43 G HA2 0.125 4.085 3.960 -0.000 0.000 0.254 43 G HA3 0.125 4.085 3.960 -0.000 0.000 0.254 43 G C 1.826 176.746 174.900 0.034 0.000 0.988 43 G CA 0.808 45.990 45.100 0.136 0.000 0.625 43 G HN 3.014 nan 8.290 nan 0.000 0.527 44 G N -0.643 108.083 108.800 -0.123 0.000 2.575 44 G HA2 0.059 4.019 3.960 -0.000 0.000 0.267 44 G HA3 0.059 4.019 3.960 -0.000 0.000 0.267 44 G C -0.125 174.363 174.900 -0.686 0.000 1.264 44 G CA 0.260 45.111 45.100 -0.416 0.000 0.935 44 G HN 1.364 nan 8.290 nan 0.000 0.568 45 F N 1.381 121.218 119.950 -0.188 0.000 2.552 45 F HA 0.496 5.023 4.527 -0.000 0.000 0.369 45 F C -2.051 173.673 175.800 -0.127 0.000 1.112 45 F CA -1.570 56.360 58.000 -0.118 0.000 1.129 45 F CB 2.150 41.094 39.000 -0.093 0.000 1.360 45 F HN 0.152 nan 8.300 nan 0.000 0.473 46 P HA 0.155 nan 4.420 nan 0.000 0.271 46 P C -0.381 176.918 177.300 -0.001 0.000 1.216 46 P CA 0.032 63.107 63.100 -0.041 0.000 0.776 46 P CB 0.873 32.530 31.700 -0.072 0.000 0.881 47 L N 1.385 122.597 121.223 -0.018 0.000 2.375 47 L HA 0.636 4.976 4.340 -0.000 0.000 0.268 47 L C 0.667 177.530 176.870 -0.011 0.000 1.058 47 L CA -1.259 53.576 54.840 -0.009 0.000 0.803 47 L CB 1.103 43.152 42.059 -0.016 0.000 1.212 47 L HN 0.318 nan 8.230 nan 0.000 0.451 48 A N 2.042 124.860 122.820 -0.004 0.000 2.362 48 A HA 0.395 4.715 4.320 -0.000 0.000 0.276 48 A C 0.053 177.640 177.584 0.006 0.000 1.153 48 A CA -0.362 51.672 52.037 -0.005 0.000 0.813 48 A CB 0.093 19.087 19.000 -0.010 0.000 1.081 48 A HN 0.748 nan 8.150 nan 0.000 0.507 49 R N 0.971 121.476 120.500 0.008 0.000 2.590 49 R HA 0.051 4.391 4.340 -0.000 0.000 0.274 49 R C 1.278 177.604 176.300 0.044 0.000 1.061 49 R CA -0.274 55.846 56.100 0.033 0.000 1.081 49 R CB 0.312 30.629 30.300 0.029 0.000 0.984 49 R HN 0.949 nan 8.270 nan 0.000 0.448 50 H N 2.217 121.290 119.070 0.006 0.000 2.387 50 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 50 H C 0.418 175.757 175.328 0.017 0.000 1.099 50 H CA 1.790 57.845 56.048 0.012 0.000 1.315 50 H CB 0.485 30.255 29.762 0.013 0.000 1.380 50 H HN 0.585 nan 8.280 nan 0.000 0.513 51 D N 0.532 120.979 120.400 0.080 0.000 2.350 51 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 51 D C 2.193 178.474 176.300 -0.032 0.000 0.968 51 D CA 0.233 54.261 54.000 0.046 0.000 0.894 51 D CB -0.107 40.742 40.800 0.081 0.000 0.909 51 D HN 0.417 nan 8.370 nan 0.000 0.520 52 L N 0.267 121.459 121.223 -0.052 0.000 2.551 52 L HA -0.037 4.303 4.340 -0.000 0.000 0.228 52 L C 1.721 178.541 176.870 -0.083 0.000 1.153 52 L CA 0.360 55.170 54.840 -0.050 0.000 0.851 52 L CB 0.127 42.166 42.059 -0.032 0.000 0.959 52 L HN -0.000 nan 8.230 nan 0.000 0.451 53 V N -4.541 115.268 119.914 -0.175 0.000 3.276 53 V HA 0.169 4.288 4.120 -0.000 0.000 0.319 53 V C 0.815 176.801 176.094 -0.180 0.000 1.427 53 V CA -0.632 61.558 62.300 -0.182 0.000 1.102 53 V CB -0.326 31.362 31.823 -0.226 0.000 1.020 53 V HN 0.151 nan 8.190 nan 0.000 0.456 54 K N 2.188 122.506 120.400 -0.137 0.000 2.489 54 K HA 0.175 4.495 4.320 -0.000 0.000 0.278 54 K C 1.288 177.900 176.600 0.019 0.000 1.000 54 K CA 1.407 57.680 56.287 -0.024 0.000 1.012 54 K CB 0.180 32.699 32.500 0.032 0.000 0.903 54 K HN 0.955 nan 8.250 nan 0.000 0.485 55 T N -0.891 113.699 114.554 0.061 0.000 5.975 55 T HA -0.245 4.105 4.350 -0.000 0.000 0.273 55 T C 0.158 174.923 174.700 0.109 0.000 2.189 55 T CA 0.588 62.736 62.100 0.080 0.000 3.660 55 T CB -2.203 66.702 68.868 0.062 0.000 1.044 55 T HN 0.876 nan 8.240 nan 0.000 1.166 56 A N 0.771 123.646 122.820 0.091 0.000 2.565 56 A HA 0.534 4.853 4.320 -0.000 0.000 0.237 56 A C -0.145 177.579 177.584 0.234 0.000 1.053 56 A CA 0.643 52.749 52.037 0.115 0.000 0.755 56 A CB -0.181 18.850 19.000 0.052 0.000 0.980 56 A HN 1.518 nan 8.150 nan 0.000 0.506 57 F N 2.825 122.796 119.950 0.036 0.000 2.915 57 F HA 0.566 5.093 4.527 -0.000 0.000 0.350 57 F C -1.137 174.681 175.800 0.031 0.000 1.248 57 F CA -0.754 57.272 58.000 0.042 0.000 1.084 57 F CB 1.068 40.099 39.000 0.051 0.000 1.391 57 F HN 0.419 nan 8.300 nan 0.000 0.548 58 I N 6.218 126.581 120.570 -0.345 0.000 2.418 58 I HA 0.417 4.586 4.170 -0.000 0.000 0.287 58 I C -0.778 175.117 176.117 -0.371 0.000 1.008 58 I CA -0.646 60.497 61.300 -0.260 0.000 1.104 58 I CB 1.969 39.901 38.000 -0.114 0.000 1.264 58 I HN 0.419 nan 8.210 nan 0.000 0.438 59 K N 3.636 123.845 120.400 -0.319 0.000 2.203 59 K HA 0.635 4.955 4.320 -0.000 0.000 0.251 59 K C 0.664 177.174 176.600 -0.150 0.000 0.944 59 K CA -0.642 55.480 56.287 -0.275 0.000 0.829 59 K CB 2.346 34.673 32.500 -0.288 0.000 1.125 59 K HN 0.676 nan 8.250 nan 0.000 0.430 60 A N 1.279 124.026 122.820 -0.122 0.000 1.902 60 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 60 A C 0.595 178.140 177.584 -0.064 0.000 1.181 60 A CA 1.601 53.591 52.037 -0.077 0.000 0.623 60 A CB -0.129 18.833 19.000 -0.063 0.000 0.818 60 A HN 0.708 nan 8.150 nan 0.000 0.443 61 D N -0.895 119.458 120.400 -0.079 0.000 2.464 61 D HA 0.324 4.963 4.640 -0.000 0.000 0.243 61 D C 0.507 176.774 176.300 -0.055 0.000 1.104 61 D CA -0.324 53.642 54.000 -0.057 0.000 0.883 61 D CB 0.649 41.413 40.800 -0.061 0.000 1.050 61 D HN 0.200 nan 8.370 nan 0.000 0.524 62 K N 0.696 121.087 120.400 -0.016 0.000 2.439 62 K HA -0.048 4.272 4.320 -0.000 0.000 0.197 62 K C 1.540 178.204 176.600 0.106 0.000 1.041 62 K CA 0.592 56.896 56.287 0.028 0.000 0.970 62 K CB 0.203 32.726 32.500 0.038 0.000 0.773 62 K HN 0.331 nan 8.250 nan 0.000 0.479 63 S N -0.087 115.669 115.700 0.092 0.000 2.603 63 S HA 0.191 4.661 4.470 -0.000 0.000 0.220 63 S C 0.517 175.247 174.600 0.215 0.000 0.967 63 S CA -0.293 58.015 58.200 0.180 0.000 0.920 63 S CB 0.168 63.442 63.200 0.124 0.000 0.773 63 S HN 0.186 nan 8.310 nan 0.000 0.529 64 A N 0.363 123.153 122.820 -0.050 0.000 2.479 64 A HA 0.761 5.081 4.320 -0.000 0.000 0.296 64 A C -0.299 176.761 177.584 -0.874 0.000 1.121 64 A CA -0.672 51.104 52.037 -0.435 0.000 0.743 64 A CB 1.270 20.136 19.000 -0.223 0.000 1.323 64 A HN 0.411 nan 8.150 nan 0.000 0.415 65 V N 0.853 119.979 119.914 -1.313 0.000 3.096 65 V HA 0.359 4.478 4.120 -0.000 0.000 0.306 65 V C 1.517 177.309 176.094 -0.504 0.000 1.088 65 V CA 0.920 62.711 62.300 -0.848 0.000 1.129 65 V CB 1.416 32.990 31.823 -0.414 0.000 1.014 65 V HN 1.513 nan 8.190 nan 0.000 0.486 66 A N 4.660 127.109 122.820 -0.619 0.000 2.206 66 A HA 0.252 4.572 4.320 -0.000 0.000 0.211 66 A C 0.328 177.413 177.584 -0.833 0.000 1.158 66 A CA 0.644 52.200 52.037 -0.803 0.000 0.761 66 A CB -0.419 17.998 19.000 -0.971 0.000 0.801 66 A HN 0.633 nan 8.150 nan 0.000 0.473 67 F N -1.853 118.039 119.950 -0.096 0.000 2.577 67 F HA 0.584 5.111 4.527 -0.000 0.000 0.318 67 F C 0.142 175.875 175.800 -0.112 0.000 1.065 67 F CA -0.925 57.009 58.000 -0.109 0.000 0.929 67 F CB 1.674 40.617 39.000 -0.095 0.000 1.237 67 F HN -0.300 nan 8.300 nan 0.000 0.468 68 T N 1.288 115.884 114.554 0.070 0.000 2.824 68 T HA 0.369 4.719 4.350 -0.000 0.000 0.282 68 T C -0.484 174.186 174.700 -0.049 0.000 0.993 68 T CA -0.777 61.315 62.100 -0.013 0.000 0.967 68 T CB 1.584 70.429 68.868 -0.039 0.000 0.960 68 T HN 0.501 nan 8.240 nan 0.000 0.441 69 R N 1.824 122.275 120.500 -0.081 0.000 2.347 69 R HA 0.255 4.595 4.340 -0.000 0.000 0.304 69 R C 1.027 177.268 176.300 -0.099 0.000 1.072 69 R CA 0.162 56.189 56.100 -0.121 0.000 0.980 69 R CB 0.342 30.560 30.300 -0.136 0.000 0.986 69 R HN 0.858 nan 8.270 nan 0.000 0.448 70 T N -0.003 114.490 114.554 -0.100 0.000 3.010 70 T HA 0.347 4.697 4.350 -0.000 0.000 0.257 70 T C 0.592 175.250 174.700 -0.069 0.000 1.020 70 T CA 0.117 62.172 62.100 -0.076 0.000 0.938 70 T CB 0.851 69.678 68.868 -0.068 0.000 1.049 70 T HN 0.633 nan 8.240 nan 0.000 0.522 71 G N 0.456 109.209 108.800 -0.078 0.000 2.441 71 G HA2 0.336 4.295 3.960 -0.000 0.000 0.294 71 G HA3 0.336 4.295 3.960 -0.000 0.000 0.294 71 G C -0.506 174.359 174.900 -0.059 0.000 1.393 71 G CA -0.638 44.426 45.100 -0.060 0.000 0.796 71 G HN -0.109 nan 8.290 nan 0.000 0.494 72 N N -0.220 118.460 118.700 -0.033 0.000 2.205 72 N HA -0.040 4.699 4.740 -0.000 0.000 0.186 72 N C 1.669 177.209 175.510 0.050 0.000 1.015 72 N CA 1.745 54.789 53.050 -0.010 0.000 0.862 72 N CB 0.019 38.509 38.487 0.004 0.000 0.986 72 N HN 0.805 nan 8.380 nan 0.000 0.429 73 A N -0.730 122.106 122.820 0.027 0.000 2.609 73 A HA 0.288 4.608 4.320 -0.000 0.000 0.286 73 A C 0.155 177.679 177.584 -0.100 0.000 1.138 73 A CA -0.203 51.848 52.037 0.023 0.000 0.960 73 A CB 0.008 19.026 19.000 0.030 0.000 1.208 73 A HN 0.216 nan 8.150 nan 0.000 0.541 74 T N -2.845 111.636 114.554 -0.122 0.000 2.900 74 T HA 0.838 5.188 4.350 -0.000 0.000 0.295 74 T C -0.585 174.002 174.700 -0.188 0.000 1.044 74 T CA -0.104 61.908 62.100 -0.145 0.000 0.995 74 T CB 1.841 70.653 68.868 -0.094 0.000 1.072 74 T HN 1.348 nan 8.240 nan 0.000 0.473 75 A N 1.333 124.035 122.820 -0.198 0.000 2.609 75 A HA 0.866 5.185 4.320 -0.000 0.000 0.291 75 A C -0.695 176.811 177.584 -0.131 0.000 1.096 75 A CA -0.909 51.014 52.037 -0.191 0.000 0.684 75 A CB 1.608 20.419 19.000 -0.315 0.000 1.282 75 A HN 0.926 nan 8.150 nan 0.000 0.412 76 S N -0.110 115.544 115.700 -0.078 0.000 2.568 76 S HA 0.645 5.115 4.470 -0.000 0.000 0.293 76 S C -0.623 173.987 174.600 0.017 0.000 1.089 76 S CA -0.401 57.766 58.200 -0.055 0.000 0.945 76 S CB 1.553 64.722 63.200 -0.051 0.000 1.077 76 S HN 0.781 nan 8.310 nan 0.000 0.485 77 I N 2.018 122.560 120.570 -0.047 0.000 2.472 77 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 77 I C -0.231 175.802 176.117 -0.140 0.000 1.016 77 I CA -0.491 60.773 61.300 -0.060 0.000 1.348 77 I CB 0.601 38.417 38.000 -0.307 0.000 1.417 77 I HN 0.504 nan 8.210 nan 0.000 0.521 78 K N 5.914 126.230 120.400 -0.140 0.000 2.270 78 K HA 0.396 4.716 4.320 -0.000 0.000 0.276 78 K C -0.017 176.553 176.600 -0.050 0.000 1.023 78 K CA -0.526 55.701 56.287 -0.101 0.000 0.955 78 K CB 0.920 33.340 32.500 -0.133 0.000 0.975 78 K HN 0.722 nan 8.250 nan 0.000 0.471 79 A N 1.387 124.199 122.820 -0.012 0.000 2.587 79 A HA 0.280 4.599 4.320 -0.000 0.000 0.233 79 A C 1.215 178.800 177.584 0.002 0.000 1.049 79 A CA 0.981 53.033 52.037 0.025 0.000 0.754 79 A CB -0.673 18.334 19.000 0.011 0.000 0.977 79 A HN 0.974 nan 8.150 nan 0.000 0.509 80 G N 1.579 110.394 108.800 0.026 0.000 2.141 80 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.242 80 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.242 80 G C 0.273 175.153 174.900 -0.032 0.000 0.982 80 G CA 0.419 45.513 45.100 -0.010 0.000 0.662 80 G HN 1.294 nan 8.290 nan 0.000 0.527 81 T N 1.072 115.635 114.554 0.015 0.000 2.771 81 T HA 0.642 4.992 4.350 -0.000 0.000 0.291 81 T C 0.351 175.087 174.700 0.059 0.000 0.954 81 T CA 0.023 62.104 62.100 -0.032 0.000 1.045 81 T CB 1.598 70.445 68.868 -0.036 0.000 0.917 81 T HN 0.323 nan 8.240 nan 0.000 0.484 82 I N 3.265 123.805 120.570 -0.050 0.000 2.406 82 I HA 0.526 4.696 4.170 -0.000 0.000 0.290 82 I C -0.725 175.415 176.117 0.039 0.000 0.999 82 I CA -1.002 60.296 61.300 -0.003 0.000 1.124 82 I CB 1.905 39.889 38.000 -0.027 0.000 1.289 82 I HN 0.273 nan 8.210 nan 0.000 0.441 83 V N 5.084 125.077 119.914 0.132 0.000 2.577 83 V HA 0.308 4.428 4.120 -0.000 0.000 0.303 83 V C -0.097 176.105 176.094 0.180 0.000 1.042 83 V CA -0.767 61.678 62.300 0.241 0.000 0.872 83 V CB 1.987 34.021 31.823 0.352 0.000 0.998 83 V HN 0.644 nan 8.190 nan 0.000 0.423 84 E N 2.976 123.285 120.200 0.182 0.000 2.316 84 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 84 E C -1.354 175.347 176.600 0.168 0.000 1.029 84 E CA 0.091 56.594 56.400 0.171 0.000 0.871 84 E CB 1.747 31.533 29.700 0.143 0.000 1.022 84 E HN 0.570 nan 8.360 nan 0.000 0.418 85 V N 5.886 125.894 119.914 0.156 0.000 2.655 85 V HA 0.204 4.324 4.120 -0.000 0.000 0.301 85 V C -0.376 175.782 176.094 0.107 0.000 1.082 85 V CA -0.441 61.937 62.300 0.130 0.000 0.899 85 V CB 1.422 33.319 31.823 0.122 0.000 1.014 85 V HN 0.920 nan 8.190 nan 0.000 0.429 86 N N 4.743 123.505 118.700 0.103 0.000 2.727 86 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 86 N C 0.973 176.499 175.510 0.026 0.000 1.048 86 N CA 2.006 55.099 53.050 0.070 0.000 0.714 86 N CB -1.097 37.428 38.487 0.063 0.000 0.959 86 N HN 2.292 nan 8.380 nan 0.000 0.544 87 G N -1.762 107.060 108.800 0.037 0.000 2.176 87 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.253 87 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.253 87 G C -0.001 174.658 174.900 -0.402 0.000 0.979 87 G CA 0.762 45.721 45.100 -0.236 0.000 0.641 87 G HN 0.643 nan 8.290 nan 0.000 0.530 88 K N -0.478 119.876 120.400 -0.076 0.000 2.267 88 K HA 0.712 5.032 4.320 -0.000 0.000 0.246 88 K C -0.479 176.171 176.600 0.084 0.000 0.954 88 K CA -0.980 55.291 56.287 -0.026 0.000 0.824 88 K CB 2.521 35.015 32.500 -0.009 0.000 1.167 88 K HN 0.124 nan 8.250 nan 0.000 0.431 89 L N 2.654 123.915 121.223 0.065 0.000 2.260 89 L HA 0.319 4.659 4.340 -0.000 0.000 0.289 89 L C -1.224 175.647 176.870 0.001 0.000 1.057 89 L CA -0.694 54.182 54.840 0.060 0.000 0.811 89 L CB 0.824 42.911 42.059 0.047 0.000 1.184 89 L HN 0.276 nan 8.230 nan 0.000 0.429 90 V N 5.748 125.661 119.914 -0.002 0.000 2.448 90 V HA 0.474 4.593 4.120 -0.000 0.000 0.295 90 V C -0.296 175.690 176.094 -0.179 0.000 1.025 90 V CA -0.407 61.835 62.300 -0.098 0.000 0.859 90 V CB 1.666 33.468 31.823 -0.036 0.000 0.988 90 V HN 0.905 nan 8.190 nan 0.000 0.431 91 Q N 3.697 123.260 119.800 -0.395 0.000 2.553 91 Q HA 0.757 5.097 4.340 -0.000 0.000 0.293 91 Q C -2.076 173.451 176.000 -0.789 0.000 1.038 91 Q CA -0.861 54.713 55.803 -0.383 0.000 0.777 91 Q CB 2.663 31.316 28.738 -0.142 0.000 1.487 91 Q HN 0.435 nan 8.270 nan 0.000 0.426 92 F N 0.639 120.587 119.950 -0.004 0.000 2.536 92 F HA 0.345 4.872 4.527 -0.000 0.000 0.322 92 F C 0.498 176.288 175.800 -0.017 0.000 1.144 92 F CA -0.650 57.348 58.000 -0.004 0.000 0.924 92 F CB 2.549 41.550 39.000 0.003 0.000 1.181 92 F HN 0.791 nan 8.300 nan 0.000 0.438 93 T N -0.856 113.756 114.554 0.098 0.000 3.069 93 T HA 0.709 5.059 4.350 -0.000 0.000 0.252 93 T C 0.275 175.008 174.700 0.055 0.000 1.053 93 T CA 0.160 62.291 62.100 0.051 0.000 0.964 93 T CB 0.185 69.061 68.868 0.013 0.000 1.005 93 T HN 0.615 nan 8.240 nan 0.000 0.532 94 A N 0.704 123.577 122.820 0.088 0.000 2.587 94 A HA 0.618 4.938 4.320 -0.000 0.000 0.293 94 A C -1.537 176.091 177.584 0.073 0.000 1.087 94 A CA -0.922 51.151 52.037 0.060 0.000 0.692 94 A CB 0.952 19.980 19.000 0.047 0.000 1.291 94 A HN 0.160 nan 8.150 nan 0.000 0.407 95 D N 1.721 122.138 120.400 0.029 0.000 2.493 95 D HA 0.379 5.019 4.640 -0.000 0.000 0.240 95 D C -0.155 176.154 176.300 0.016 0.000 1.142 95 D CA 1.485 55.487 54.000 0.004 0.000 0.872 95 D CB 0.477 41.268 40.800 -0.015 0.000 1.173 95 D HN 0.359 nan 8.370 nan 0.000 0.467 96 T N 1.333 115.878 114.554 -0.014 0.000 2.841 96 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 96 T C -0.045 174.623 174.700 -0.053 0.000 0.991 96 T CA -0.763 61.341 62.100 0.007 0.000 0.966 96 T CB 1.591 70.525 68.868 0.111 0.000 0.962 96 T HN 0.375 nan 8.240 nan 0.000 0.438 97 A N 3.764 126.570 122.820 -0.023 0.000 2.520 97 A HA 0.458 4.778 4.320 -0.000 0.000 0.245 97 A C 0.256 177.807 177.584 -0.056 0.000 1.072 97 A CA -0.148 51.863 52.037 -0.043 0.000 0.761 97 A CB -0.409 18.575 19.000 -0.027 0.000 1.004 97 A HN 0.866 nan 8.150 nan 0.000 0.499 98 I N 2.235 122.752 120.570 -0.087 0.000 2.416 98 I HA 0.103 4.273 4.170 -0.000 0.000 0.288 98 I C 0.539 176.615 176.117 -0.067 0.000 1.051 98 I CA 0.062 61.306 61.300 -0.094 0.000 1.375 98 I CB 1.145 39.057 38.000 -0.147 0.000 1.407 98 I HN 0.587 nan 8.210 nan 0.000 0.516 99 T N 7.628 122.159 114.554 -0.039 0.000 2.779 99 T HA 0.278 4.627 4.350 -0.000 0.000 0.296 99 T C 0.177 174.854 174.700 -0.038 0.000 0.938 99 T CA -0.310 61.775 62.100 -0.025 0.000 1.119 99 T CB 0.226 69.097 68.868 0.005 0.000 0.891 99 T HN 0.287 nan 8.240 nan 0.000 0.526 100 M N 4.913 124.480 119.600 -0.056 0.000 2.423 100 M HA 0.443 4.923 4.480 -0.000 0.000 0.335 100 M C -1.859 174.395 176.300 -0.078 0.000 1.177 100 M CA -2.779 52.470 55.300 -0.086 0.000 1.038 100 M CB 0.856 33.376 32.600 -0.133 0.000 1.641 100 M HN 0.402 nan 8.290 nan 0.000 0.455 101 P HA 0.462 nan 4.420 nan 0.000 0.297 101 P C -1.051 176.180 177.300 -0.115 0.000 1.307 101 P CA -0.620 62.443 63.100 -0.062 0.000 0.773 101 P CB 0.286 31.985 31.700 -0.003 0.000 1.265 102 A N 0.373 123.154 122.820 -0.065 0.000 2.546 102 A HA 0.256 4.576 4.320 -0.000 0.000 0.243 102 A C 0.265 177.758 177.584 -0.151 0.000 1.063 102 A CA 0.073 52.061 52.037 -0.082 0.000 0.757 102 A CB -1.041 17.949 19.000 -0.017 0.000 0.991 102 A HN 0.438 nan 8.150 nan 0.000 0.503 103 L N 2.726 123.765 121.223 -0.306 0.000 2.295 103 L HA 0.462 4.802 4.340 -0.000 0.000 0.285 103 L C 0.095 176.803 176.870 -0.270 0.000 1.035 103 L CA -0.284 54.198 54.840 -0.597 0.000 0.806 103 L CB 1.896 43.119 42.059 -1.393 0.000 1.214 103 L HN 0.671 nan 8.230 nan 0.000 0.426 104 T N 2.054 116.643 114.554 0.059 0.000 2.792 104 T HA 0.509 4.858 4.350 -0.000 0.000 0.280 104 T C 0.170 175.110 174.700 0.399 0.000 0.990 104 T CA -0.540 61.700 62.100 0.234 0.000 0.960 104 T CB 1.707 70.690 68.868 0.192 0.000 0.939 104 T HN 0.681 nan 8.240 nan 0.000 0.439 105 A N 1.924 124.941 122.820 0.327 0.000 2.565 105 A HA 0.477 4.796 4.320 -0.000 0.000 0.237 105 A C 1.529 179.017 177.584 -0.160 0.000 1.053 105 A CA 0.585 52.672 52.037 0.083 0.000 0.755 105 A CB -0.831 18.143 19.000 -0.044 0.000 0.980 105 A HN 1.834 nan 8.150 nan 0.000 0.506 106 G N 2.151 110.753 108.800 -0.330 0.000 2.160 106 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.244 106 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.244 106 G C 0.199 175.121 174.900 0.036 0.000 1.022 106 G CA 0.495 45.388 45.100 -0.344 0.000 0.741 106 G HN 1.332 nan 8.290 nan 0.000 0.508 107 T N 0.757 115.305 114.554 -0.010 0.000 2.863 107 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 107 T C -0.622 174.043 174.700 -0.060 0.000 1.009 107 T CA -0.681 61.420 62.100 0.002 0.000 0.989 107 T CB 1.967 70.813 68.868 -0.036 0.000 1.004 107 T HN 0.171 nan 8.240 nan 0.000 0.455 108 D N 1.456 121.837 120.400 -0.032 0.000 2.255 108 D HA 0.352 4.992 4.640 -0.000 0.000 0.249 108 D C -0.806 175.337 176.300 -0.261 0.000 1.078 108 D CA 0.084 54.134 54.000 0.083 0.000 0.896 108 D CB 1.158 42.094 40.800 0.227 0.000 1.194 108 D HN 0.433 nan 8.370 nan 0.000 0.429 109 Y N -0.126 120.111 120.300 -0.104 0.000 2.499 109 Y HA 0.492 5.042 4.550 -0.000 0.000 0.347 109 Y C 0.295 175.837 175.900 -0.597 0.000 0.987 109 Y CA -1.074 56.750 58.100 -0.460 0.000 1.044 109 Y CB 1.865 39.727 38.460 -0.996 0.000 1.245 109 Y HN 0.353 nan 8.280 nan 0.000 0.461 110 A N 3.511 125.858 122.820 -0.789 0.000 2.306 110 A HA 0.762 5.082 4.320 -0.000 0.000 0.314 110 A C -0.833 176.382 177.584 -0.616 0.000 1.164 110 A CA -0.584 50.894 52.037 -0.932 0.000 0.822 110 A CB 0.246 18.406 19.000 -1.401 0.000 1.130 110 A HN 0.740 nan 8.150 nan 0.000 0.496 111 I N 1.822 121.997 120.570 -0.660 0.000 2.377 111 I HA 0.354 4.524 4.170 -0.000 0.000 0.293 111 I C -1.185 174.598 176.117 -0.555 0.000 0.987 111 I CA -0.259 60.745 61.300 -0.494 0.000 1.185 111 I CB 1.142 38.765 38.000 -0.627 0.000 1.341 111 I HN 0.623 nan 8.210 nan 0.000 0.455 112 Y N 4.694 124.882 120.300 -0.188 0.000 2.393 112 Y HA 0.527 5.077 4.550 -0.000 0.000 0.341 112 Y C -0.165 175.686 175.900 -0.082 0.000 0.988 112 Y CA -0.961 57.056 58.100 -0.139 0.000 1.078 112 Y CB 1.926 40.274 38.460 -0.188 0.000 1.203 112 Y HN 0.134 nan 8.280 nan 0.000 0.453 113 V N 3.266 123.263 119.914 0.138 0.000 2.394 113 V HA 0.361 4.481 4.120 -0.000 0.000 0.282 113 V C -0.286 175.879 176.094 0.118 0.000 1.031 113 V CA -0.739 61.667 62.300 0.176 0.000 0.881 113 V CB 0.790 32.783 31.823 0.284 0.000 0.982 113 V HN 0.893 nan 8.190 nan 0.000 0.451 114 C N 3.309 122.646 119.300 0.061 0.000 2.399 114 C HA 0.368 4.828 4.460 -0.000 0.000 0.348 114 C C 1.517 176.554 174.990 0.077 0.000 1.183 114 C CA -0.599 58.415 59.018 -0.007 0.000 2.023 114 C CB 1.471 29.073 27.740 -0.229 0.000 2.361 114 C HN 0.977 nan 8.230 nan 0.000 0.521 115 D N 0.473 120.933 120.400 0.100 0.000 2.378 115 D HA -0.133 4.506 4.640 -0.000 0.000 0.222 115 D C 0.785 177.133 176.300 0.080 0.000 0.980 115 D CA 0.945 54.997 54.000 0.087 0.000 0.907 115 D CB -0.425 40.423 40.800 0.081 0.000 0.899 115 D HN 0.738 nan 8.370 nan 0.000 0.527 116 D N -1.210 119.260 120.400 0.116 0.000 2.328 116 D HA 0.174 4.814 4.640 -0.000 0.000 0.226 116 D C 1.705 178.047 176.300 0.069 0.000 1.066 116 D CA 0.462 54.520 54.000 0.098 0.000 0.861 116 D CB -0.168 40.719 40.800 0.146 0.000 0.912 116 D HN 0.300 nan 8.370 nan 0.000 0.521 117 G N -0.046 108.788 108.800 0.056 0.000 2.195 117 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 117 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 117 G C 0.525 175.499 174.900 0.123 0.000 0.984 117 G CA 0.414 45.522 45.100 0.014 0.000 0.633 117 G HN 0.796 nan 8.290 nan 0.000 0.525 118 T N -2.091 112.549 114.554 0.144 0.000 2.874 118 T HA 0.678 5.028 4.350 -0.000 0.000 0.281 118 T C -0.007 174.801 174.700 0.181 0.000 0.994 118 T CA -0.088 62.111 62.100 0.165 0.000 1.015 118 T CB 2.553 71.487 68.868 0.110 0.000 1.028 118 T HN 1.459 nan 8.240 nan 0.000 0.523 119 V N 3.098 123.093 119.914 0.135 0.000 2.577 119 V HA 0.773 4.893 4.120 -0.000 0.000 0.303 119 V C -0.906 175.182 176.094 -0.010 0.000 1.042 119 V CA -0.867 61.465 62.300 0.054 0.000 0.872 119 V CB 1.336 33.130 31.823 -0.047 0.000 0.998 119 V HN 1.251 nan 8.190 nan 0.000 0.423 120 R N 5.441 125.929 120.500 -0.021 0.000 2.668 120 R HA 0.919 5.259 4.340 -0.000 0.000 0.272 120 R C -1.082 175.229 176.300 0.019 0.000 1.019 120 R CA -0.570 55.519 56.100 -0.018 0.000 0.894 120 R CB 2.067 32.344 30.300 -0.038 0.000 1.228 120 R HN 0.833 nan 8.270 nan 0.000 0.460 121 A N 1.133 123.962 122.820 0.015 0.000 2.306 121 A HA 0.637 4.956 4.320 -0.000 0.000 0.330 121 A C -0.980 176.655 177.584 0.086 0.000 1.146 121 A CA -0.466 51.593 52.037 0.038 0.000 0.827 121 A CB 1.258 20.296 19.000 0.064 0.000 1.178 121 A HN 0.829 nan 8.150 nan 0.000 0.490 122 D N -0.447 120.035 120.400 0.137 0.000 2.717 122 D HA 0.211 4.851 4.640 -0.000 0.000 0.223 122 D C 0.789 177.174 176.300 0.143 0.000 1.240 122 D CA 0.379 54.481 54.000 0.170 0.000 0.801 122 D CB 2.063 42.923 40.800 0.100 0.000 1.556 122 D HN 0.458 nan 8.370 nan 0.000 0.462 123 S N 1.968 117.748 115.700 0.134 0.000 2.481 123 S HA -0.074 4.395 4.470 -0.000 0.000 0.231 123 S C 0.812 175.466 174.600 0.090 0.000 0.996 123 S CA 0.201 58.354 58.200 -0.079 0.000 0.942 123 S CB -0.056 63.086 63.200 -0.097 0.000 0.768 123 S HN 0.426 nan 8.310 nan 0.000 0.520 124 N N 0.460 119.218 118.700 0.096 0.000 2.458 124 N HA 0.189 4.929 4.740 -0.000 0.000 0.270 124 N C -0.888 174.731 175.510 0.182 0.000 1.102 124 N CA -0.317 52.830 53.050 0.162 0.000 0.967 124 N CB 0.474 39.017 38.487 0.093 0.000 1.078 124 N HN 0.168 nan 8.380 nan 0.000 0.471 125 F N 1.417 121.451 119.950 0.140 0.000 2.732 125 F HA 0.187 4.714 4.527 -0.000 0.000 0.303 125 F C 1.913 177.844 175.800 0.219 0.000 1.110 125 F CA -0.039 58.066 58.000 0.176 0.000 1.355 125 F CB 0.451 39.507 39.000 0.094 0.000 1.081 125 F HN 0.444 nan 8.300 nan 0.000 0.565 126 S N -0.593 115.287 115.700 0.300 0.000 2.510 126 S HA 0.591 5.061 4.470 -0.000 0.000 0.230 126 S C 0.642 175.348 174.600 0.177 0.000 1.066 126 S CA 0.405 58.738 58.200 0.222 0.000 0.941 126 S CB 0.295 63.579 63.200 0.140 0.000 0.829 126 S HN 0.114 nan 8.310 nan 0.000 0.530 127 A N 1.573 124.405 122.820 0.020 0.000 2.589 127 A HA 0.690 5.010 4.320 -0.000 0.000 0.296 127 A C -3.184 174.146 177.584 -0.424 0.000 1.062 127 A CA -1.464 50.386 52.037 -0.312 0.000 0.686 127 A CB 0.877 19.802 19.000 -0.125 0.000 1.282 127 A HN 0.071 nan 8.150 nan 0.000 0.404 128 P HA 0.284 nan 4.420 nan 0.000 0.276 128 P C 0.184 177.444 177.300 -0.067 0.000 1.244 128 P CA 0.047 62.922 63.100 -0.375 0.000 0.801 128 P CB 0.846 32.246 31.700 -0.500 0.000 1.006 129 T N 0.589 115.148 114.554 0.008 0.000 2.934 129 T HA 0.313 4.663 4.350 -0.000 0.000 0.306 129 T C 1.375 176.133 174.700 0.097 0.000 1.042 129 T CA 1.775 63.900 62.100 0.041 0.000 1.145 129 T CB -1.218 67.668 68.868 0.031 0.000 0.982 129 T HN 0.791 nan 8.240 nan 0.000 0.544 130 G N 3.035 111.835 108.800 0.001 0.000 2.195 130 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.246 130 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.246 130 G C -0.126 174.537 174.900 -0.395 0.000 0.984 130 G CA 0.391 45.390 45.100 -0.168 0.000 0.633 130 G HN 0.755 nan 8.290 nan 0.000 0.525 131 Y N -0.013 120.235 120.300 -0.087 0.000 2.665 131 Y HA 0.699 5.248 4.550 -0.000 0.000 0.336 131 Y C 0.783 176.628 175.900 -0.092 0.000 1.085 131 Y CA -0.210 57.835 58.100 -0.092 0.000 1.096 131 Y CB 1.726 40.105 38.460 -0.135 0.000 1.301 131 Y HN 0.340 nan 8.280 nan 0.000 0.493 132 T N -3.216 111.405 114.554 0.111 0.000 2.927 132 T HA 0.280 4.630 4.350 -0.000 0.000 0.286 132 T C 0.778 175.507 174.700 0.049 0.000 1.040 132 T CA -0.196 61.935 62.100 0.052 0.000 1.010 132 T CB 1.237 70.130 68.868 0.042 0.000 1.177 132 T HN 0.660 nan 8.240 nan 0.000 0.546 133 S N -0.600 115.130 115.700 0.049 0.000 2.555 133 S HA -0.038 4.432 4.470 -0.000 0.000 0.230 133 S C 1.562 176.214 174.600 0.086 0.000 0.978 133 S CA 0.860 59.107 58.200 0.078 0.000 0.934 133 S CB -1.078 62.178 63.200 0.093 0.000 0.766 133 S HN 0.766 nan 8.310 nan 0.000 0.533 134 T N 2.468 117.067 114.554 0.075 0.000 2.894 134 T HA -0.013 4.336 4.350 -0.000 0.000 0.258 134 T C 2.139 176.892 174.700 0.088 0.000 1.043 134 T CA 1.642 63.788 62.100 0.076 0.000 1.141 134 T CB -0.561 68.343 68.868 0.060 0.000 0.873 134 T HN 0.821 nan 8.240 nan 0.000 0.449 135 T N -0.324 114.294 114.554 0.106 0.000 3.081 135 T HA 0.531 4.881 4.350 -0.000 0.000 0.255 135 T C 0.576 175.359 174.700 0.138 0.000 1.113 135 T CA 0.054 62.241 62.100 0.145 0.000 1.082 135 T CB 0.036 69.025 68.868 0.201 0.000 0.939 135 T HN 0.290 nan 8.240 nan 0.000 0.506 136 A N 1.199 124.067 122.820 0.081 0.000 2.335 136 A HA 0.729 5.049 4.320 -0.000 0.000 0.304 136 A C -0.322 177.359 177.584 0.161 0.000 1.118 136 A CA -1.007 51.028 52.037 -0.004 0.000 0.757 136 A CB 1.130 19.959 19.000 -0.284 0.000 1.188 136 A HN 0.365 nan 8.150 nan 0.000 0.460 137 R N 2.461 123.082 120.500 0.202 0.000 2.255 137 R HA 0.327 4.667 4.340 -0.000 0.000 0.326 137 R C -0.379 176.008 176.300 0.145 0.000 0.986 137 R CA -0.499 55.713 56.100 0.188 0.000 0.847 137 R CB 0.788 31.159 30.300 0.119 0.000 1.111 137 R HN 0.730 nan 8.270 nan 0.000 0.452 138 K N 3.890 124.315 120.400 0.040 0.000 2.378 138 K HA 0.061 4.381 4.320 -0.000 0.000 0.288 138 K C 0.622 177.070 176.600 -0.253 0.000 1.057 138 K CA -0.123 55.938 56.287 -0.376 0.000 0.971 138 K CB 0.770 33.087 32.500 -0.305 0.000 0.975 138 K HN 0.559 nan 8.250 nan 0.000 0.475 139 V N 0.698 120.412 119.914 -0.334 0.000 3.556 139 V HA 0.492 4.612 4.120 -0.000 0.000 0.287 139 V C 0.525 176.372 176.094 -0.412 0.000 1.422 139 V CA 0.483 62.569 62.300 -0.357 0.000 1.038 139 V CB 0.082 31.736 31.823 -0.281 0.000 0.850 139 V HN 0.849 nan 8.190 nan 0.000 0.437 140 G N -1.295 107.100 108.800 -0.674 0.000 2.335 140 G HA2 0.653 4.612 3.960 -0.000 0.000 0.291 140 G HA3 0.653 4.612 3.960 -0.000 0.000 0.291 140 G C -0.451 173.595 174.900 -1.423 0.000 1.261 140 G CA 0.295 44.584 45.100 -1.352 0.000 0.871 140 G HN 1.334 nan 8.290 nan 0.000 0.491 141 G N -1.869 106.107 108.800 -1.375 0.000 2.342 141 G HA2 0.822 4.782 3.960 -0.000 0.000 0.297 141 G HA3 0.822 4.782 3.960 -0.000 0.000 0.297 141 G C -1.373 173.515 174.900 -0.019 0.000 1.313 141 G CA 0.416 45.189 45.100 -0.545 0.000 0.830 141 G HN 2.012 nan 8.290 nan 0.000 0.506 142 F N -2.387 117.710 119.950 0.246 0.000 2.741 142 F HA 0.800 5.326 4.527 -0.000 0.000 0.313 142 F C -1.200 174.904 175.800 0.507 0.000 1.153 142 F CA -1.416 56.810 58.000 0.376 0.000 0.931 142 F CB 1.475 40.598 39.000 0.206 0.000 1.335 142 F HN 0.714 nan 8.300 nan 0.000 0.460 143 H N 0.538 119.980 119.070 0.620 0.000 2.488 143 H HA 0.367 4.922 4.556 -0.000 0.000 0.322 143 H C -1.775 173.942 175.328 0.648 0.000 1.078 143 H CA -0.815 55.541 56.048 0.514 0.000 1.260 143 H CB 0.985 30.979 29.762 0.386 0.000 1.425 143 H HN 0.678 nan 8.280 nan 0.000 0.471 144 Y N 4.820 125.163 120.300 0.070 0.000 2.535 144 Y HA 0.470 5.020 4.550 -0.000 0.000 0.349 144 Y C -0.340 175.413 175.900 -0.245 0.000 0.992 144 Y CA -0.626 57.527 58.100 0.087 0.000 1.248 144 Y CB -0.374 38.246 38.460 0.266 0.000 1.124 144 Y HN 0.823 nan 8.280 nan 0.000 0.520 145 A N 7.982 130.638 122.820 -0.273 0.000 2.304 145 A HA 0.398 4.718 4.320 -0.000 0.000 0.271 145 A C -1.740 175.720 177.584 -0.208 0.000 1.091 145 A CA -1.418 50.572 52.037 -0.078 0.000 0.812 145 A CB 0.178 19.276 19.000 0.164 0.000 1.056 145 A HN 0.652 nan 8.150 nan 0.000 0.489 146 P HA 0.128 nan 4.420 nan 0.000 0.242 146 P C 0.519 177.977 177.300 0.263 0.000 1.197 146 P CA 1.340 64.403 63.100 -0.061 0.000 0.765 146 P CB 0.223 31.751 31.700 -0.286 0.000 0.936 147 G N -0.588 108.377 108.800 0.274 0.000 2.559 147 G HA2 0.378 4.337 3.960 -0.000 0.000 0.291 147 G HA3 0.378 4.337 3.960 -0.000 0.000 0.291 147 G C -1.094 173.872 174.900 0.110 0.000 1.424 147 G CA -0.326 44.910 45.100 0.227 0.000 0.786 147 G HN 0.040 nan 8.290 nan 0.000 0.485 148 S N 0.302 116.019 115.700 0.028 0.000 2.593 148 S HA 0.340 4.810 4.470 -0.000 0.000 0.269 148 S C 0.364 174.976 174.600 0.020 0.000 1.334 148 S CA -0.530 57.671 58.200 0.002 0.000 1.015 148 S CB 0.692 63.870 63.200 -0.037 0.000 0.912 148 S HN 0.552 nan 8.310 nan 0.000 0.541 149 N N 1.077 119.790 118.700 0.021 0.000 2.415 149 N HA 0.355 5.094 4.740 -0.000 0.000 0.248 149 N C -0.027 175.451 175.510 -0.054 0.000 1.271 149 N CA 0.165 53.224 53.050 0.015 0.000 0.913 149 N CB 0.174 38.699 38.487 0.064 0.000 1.129 149 N HN 0.947 nan 8.380 nan 0.000 0.444 150 A N 0.481 123.238 122.820 -0.106 0.000 2.454 150 A HA 0.417 4.737 4.320 -0.000 0.000 0.260 150 A C 1.110 178.605 177.584 -0.150 0.000 1.106 150 A CA 0.049 51.994 52.037 -0.153 0.000 0.780 150 A CB -0.084 18.787 19.000 -0.215 0.000 1.044 150 A HN 0.745 nan 8.150 nan 0.000 0.498 151 A N 2.137 124.883 122.820 -0.124 0.000 2.067 151 A HA 0.451 4.771 4.320 -0.000 0.000 0.217 151 A C 1.419 178.942 177.584 -0.100 0.000 1.156 151 A CA 1.913 53.891 52.037 -0.098 0.000 0.683 151 A CB -0.262 18.690 19.000 -0.080 0.000 0.808 151 A HN 1.740 nan 8.150 nan 0.000 0.455 152 A N -1.578 121.159 122.820 -0.138 0.000 3.069 152 A HA 0.604 4.924 4.320 -0.000 0.000 0.173 152 A C -0.294 177.132 177.584 -0.264 0.000 0.939 152 A CA -0.074 51.879 52.037 -0.140 0.000 1.472 152 A CB 0.145 19.084 19.000 -0.102 0.000 2.157 152 A HN 0.102 nan 8.150 nan 0.000 0.821 153 Q N -0.325 119.322 119.800 -0.255 0.000 2.318 153 Q HA 0.557 4.897 4.340 -0.000 0.000 0.371 153 Q C -0.466 175.392 176.000 -0.237 0.000 0.896 153 Q CA 0.281 55.882 55.803 -0.338 0.000 1.134 153 Q CB 1.205 29.737 28.738 -0.344 0.000 1.329 153 Q HN 0.717 nan 8.270 nan 0.000 0.413 154 A N 0.015 122.704 122.820 -0.218 0.000 2.568 154 A HA 0.612 4.932 4.320 -0.000 0.000 0.287 154 A C 0.696 178.146 177.584 -0.224 0.000 0.967 154 A CA 0.105 52.022 52.037 -0.200 0.000 1.004 154 A CB 0.202 19.105 19.000 -0.163 0.000 1.233 154 A HN 0.506 nan 8.150 nan 0.000 0.513 155 G N -0.693 107.969 108.800 -0.230 0.000 2.697 155 G HA2 0.285 4.245 3.960 -0.000 0.000 0.240 155 G HA3 0.285 4.245 3.960 -0.000 0.000 0.240 155 G C 0.479 175.264 174.900 -0.192 0.000 1.346 155 G CA -0.208 44.761 45.100 -0.219 0.000 0.887 155 G HN 1.668 nan 8.290 nan 0.000 0.569 156 G N -0.763 107.923 108.800 -0.190 0.000 3.108 156 G HA2 0.787 4.747 3.960 -0.000 0.000 0.268 156 G HA3 0.787 4.747 3.960 -0.000 0.000 0.268 156 G C -0.016 174.752 174.900 -0.220 0.000 1.361 156 G CA 0.506 45.510 45.100 -0.160 0.000 1.047 156 G HN 1.583 nan 8.290 nan 0.000 0.540 157 N N -2.473 116.124 118.700 -0.173 0.000 2.776 157 N HA 0.462 5.202 4.740 -0.000 0.000 0.319 157 N C 0.344 175.734 175.510 -0.200 0.000 1.316 157 N CA 0.188 53.125 53.050 -0.188 0.000 0.890 157 N CB 0.815 39.233 38.487 -0.115 0.000 1.165 157 N HN 0.460 nan 8.380 nan 0.000 0.596 158 T N -4.905 109.577 114.554 -0.121 0.000 3.296 158 T HA 0.284 4.634 4.350 -0.000 0.000 0.285 158 T C -0.468 174.277 174.700 0.074 0.000 1.014 158 T CA -0.506 61.602 62.100 0.015 0.000 0.920 158 T CB -1.156 67.719 68.868 0.012 0.000 1.143 158 T HN 0.407 nan 8.240 nan 0.000 0.522 159 T N 3.309 117.876 114.554 0.021 0.000 2.727 159 T HA 0.644 4.994 4.350 -0.000 0.000 0.298 159 T C 0.614 175.295 174.700 -0.031 0.000 0.942 159 T CA -0.446 61.658 62.100 0.007 0.000 0.997 159 T CB 0.640 69.500 68.868 -0.013 0.000 0.917 159 T HN 0.622 nan 8.240 nan 0.000 0.487 160 A N 4.761 127.547 122.820 -0.057 0.000 2.511 160 A HA 0.498 4.817 4.320 -0.000 0.000 0.242 160 A C 0.367 177.675 177.584 -0.461 0.000 1.069 160 A CA -0.118 51.755 52.037 -0.273 0.000 0.763 160 A CB 0.099 18.968 19.000 -0.219 0.000 1.001 160 A HN 0.886 nan 8.150 nan 0.000 0.498 161 Q N 1.249 120.599 119.800 -0.751 0.000 2.721 161 Q HA 0.485 4.824 4.340 -0.000 0.000 0.282 161 Q C -1.440 174.353 176.000 -0.345 0.000 0.932 161 Q CA -0.942 54.585 55.803 -0.461 0.000 0.816 161 Q CB 0.573 29.217 28.738 -0.157 0.000 1.506 161 Q HN 0.533 nan 8.270 nan 0.000 0.399 162 I N 2.386 122.935 120.570 -0.036 0.000 2.668 162 I HA -0.001 4.168 4.170 -0.000 0.000 0.285 162 I C 0.199 176.333 176.117 0.028 0.000 1.168 162 I CA -0.037 61.293 61.300 0.050 0.000 1.424 162 I CB 0.140 38.042 38.000 -0.162 0.000 1.377 162 I HN 0.550 nan 8.210 nan 0.000 0.560 163 N N 6.544 125.332 118.700 0.148 0.000 2.415 163 N HA -0.013 4.727 4.740 -0.000 0.000 0.246 163 N C 1.109 176.692 175.510 0.122 0.000 1.078 163 N CA -0.265 52.878 53.050 0.155 0.000 0.942 163 N CB 0.720 39.374 38.487 0.279 0.000 1.140 163 N HN 0.648 nan 8.380 nan 0.000 0.501 164 E N 3.029 123.197 120.200 -0.053 0.000 2.160 164 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 164 E C 0.274 176.839 176.600 -0.059 0.000 0.991 164 E CA 1.447 57.760 56.400 -0.145 0.000 0.810 164 E CB -0.411 29.080 29.700 -0.349 0.000 0.742 164 E HN 0.634 nan 8.360 nan 0.000 0.466 165 Y N 1.576 121.978 120.300 0.170 0.000 2.583 165 Y HA 0.034 4.584 4.550 -0.000 0.000 0.293 165 Y C 2.479 178.498 175.900 0.198 0.000 1.157 165 Y CA 0.802 58.989 58.100 0.145 0.000 1.315 165 Y CB 0.136 38.688 38.460 0.153 0.000 1.021 165 Y HN 0.229 nan 8.280 nan 0.000 0.536 166 S N -0.912 115.060 115.700 0.453 0.000 2.558 166 S HA 0.098 4.568 4.470 -0.000 0.000 0.217 166 S C 0.459 175.510 174.600 0.751 0.000 0.975 166 S CA -0.253 58.317 58.200 0.616 0.000 0.912 166 S CB -0.664 62.879 63.200 0.571 0.000 0.776 166 S HN 0.238 nan 8.310 nan 0.000 0.526 167 L N 3.997 125.580 121.223 0.600 0.000 2.513 167 L HA 0.254 4.594 4.340 -0.000 0.000 0.272 167 L C 0.268 177.630 176.870 0.821 0.000 1.187 167 L CA -0.206 54.986 54.840 0.588 0.000 0.895 167 L CB 0.167 42.472 42.059 0.410 0.000 1.147 167 L HN 0.561 nan 8.230 nan 0.000 0.483 168 W N 3.532 125.214 121.300 0.636 0.000 2.950 168 W HA 0.643 5.302 4.660 -0.000 0.000 0.340 168 W C -1.314 175.529 176.519 0.540 0.000 1.139 168 W CA -1.190 56.517 57.345 0.603 0.000 1.188 168 W CB 1.261 30.887 29.460 0.277 0.000 1.426 168 W HN 0.560 nan 8.180 nan 0.000 0.531 169 D N 0.258 120.990 120.400 0.554 0.000 2.592 169 D HA 0.375 5.015 4.640 -0.000 0.000 0.263 169 D C 1.147 177.698 176.300 0.419 0.000 1.132 169 D CA -0.846 53.292 54.000 0.230 0.000 0.996 169 D CB 1.351 42.238 40.800 0.145 0.000 1.442 169 D HN 0.387 nan 8.370 nan 0.000 0.486 170 I N -2.984 117.660 120.570 0.124 0.000 2.850 170 I HA -0.012 4.158 4.170 -0.000 0.000 0.266 170 I C 0.887 177.129 176.117 0.208 0.000 1.257 170 I CA 0.682 62.083 61.300 0.168 0.000 1.465 170 I CB -0.393 37.556 38.000 -0.086 0.000 1.091 170 I HN 0.180 nan 8.210 nan 0.000 0.467 171 K N 0.375 120.962 120.400 0.311 0.000 2.478 171 K HA 0.303 4.622 4.320 -0.000 0.000 0.205 171 K C -0.811 176.030 176.600 0.402 0.000 1.033 171 K CA -0.153 56.328 56.287 0.324 0.000 1.091 171 K CB 0.737 33.452 32.500 0.358 0.000 0.844 171 K HN 0.230 nan 8.250 nan 0.000 0.507 172 F N 2.302 122.426 119.950 0.289 0.000 3.361 172 F HA 0.252 4.779 4.527 -0.000 0.000 0.390 172 F C -1.396 174.734 175.800 0.550 0.000 1.251 172 F CA -0.566 57.667 58.000 0.388 0.000 1.260 172 F CB 0.772 39.994 39.000 0.370 0.000 1.847 172 F HN -0.097 nan 8.300 nan 0.000 0.673 173 R N 3.733 124.428 120.500 0.326 0.000 2.728 173 R HA 0.526 4.866 4.340 -0.000 0.000 0.274 173 R C -3.477 172.523 176.300 -0.500 0.000 1.032 173 R CA -2.055 54.023 56.100 -0.035 0.000 0.866 173 R CB 1.180 31.504 30.300 0.039 0.000 1.263 173 R HN 0.107 nan 8.270 nan 0.000 0.475 174 P HA 0.059 nan 4.420 nan 0.000 0.268 174 P C -0.345 176.728 177.300 -0.378 0.000 1.204 174 P CA -0.036 62.463 63.100 -1.002 0.000 0.768 174 P CB 0.750 31.896 31.700 -0.923 0.000 0.842 175 A N 2.403 125.134 122.820 -0.148 0.000 3.118 175 A HA 0.539 4.859 4.320 -0.000 0.000 0.256 175 A C 0.468 178.020 177.584 -0.054 0.000 1.667 175 A CA -0.017 51.980 52.037 -0.066 0.000 1.338 175 A CB -1.130 17.876 19.000 0.010 0.000 1.127 175 A HN 0.579 nan 8.150 nan 0.000 0.634 176 A N -0.037 122.716 122.820 -0.112 0.000 2.485 176 A HA 0.696 5.016 4.320 -0.000 0.000 0.292 176 A C 0.710 178.241 177.584 -0.089 0.000 1.147 176 A CA -0.578 51.419 52.037 -0.067 0.000 0.750 176 A CB 0.537 19.498 19.000 -0.066 0.000 1.331 176 A HN 0.409 nan 8.150 nan 0.000 0.419 177 L N -0.236 120.966 121.223 -0.035 0.000 2.291 177 L HA 0.056 4.396 4.340 -0.000 0.000 0.214 177 L C 0.273 177.094 176.870 -0.081 0.000 1.120 177 L CA 1.163 55.978 54.840 -0.042 0.000 0.799 177 L CB 0.026 42.082 42.059 -0.005 0.000 0.925 177 L HN 0.677 nan 8.230 nan 0.000 0.446 178 D N -0.853 119.479 120.400 -0.112 0.000 2.934 178 D HA 0.190 4.830 4.640 -0.000 0.000 0.230 178 D C -2.110 174.003 176.300 -0.312 0.000 1.204 178 D CA -1.276 52.607 54.000 -0.195 0.000 0.873 178 D CB 2.882 43.609 40.800 -0.120 0.000 1.645 178 D HN -0.224 nan 8.370 nan 0.000 0.502 179 P HA 0.112 nan 4.420 nan 0.000 0.240 179 P C 0.265 177.274 177.300 -0.485 0.000 1.190 179 P CA -0.043 62.614 63.100 -0.738 0.000 0.781 179 P CB 0.720 31.504 31.700 -1.527 0.000 0.931 180 R N 0.236 120.546 120.500 -0.316 0.000 2.590 180 R HA 0.337 4.677 4.340 -0.000 0.000 0.274 180 R C 1.204 177.484 176.300 -0.033 0.000 1.061 180 R CA 0.907 56.934 56.100 -0.122 0.000 1.081 180 R CB -0.425 29.748 30.300 -0.213 0.000 0.984 180 R HN 0.155 nan 8.270 nan 0.000 0.448 181 G N 1.926 110.772 108.800 0.076 0.000 2.143 181 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 181 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 181 G C 0.027 174.936 174.900 0.015 0.000 0.991 181 G CA 0.163 45.275 45.100 0.021 0.000 0.689 181 G HN 0.443 nan 8.290 nan 0.000 0.522 182 M N -0.342 119.323 119.600 0.108 0.000 2.664 182 M HA 0.677 5.157 4.480 -0.000 0.000 0.314 182 M C -0.010 176.556 176.300 0.444 0.000 1.200 182 M CA -0.615 54.819 55.300 0.224 0.000 0.916 182 M CB 2.427 35.151 32.600 0.207 0.000 1.717 182 M HN 0.129 nan 8.290 nan 0.000 0.470 183 T N 1.353 116.152 114.554 0.408 0.000 2.900 183 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 183 T C -1.790 172.780 174.700 -0.217 0.000 1.044 183 T CA -0.665 61.590 62.100 0.259 0.000 0.995 183 T CB 1.409 70.383 68.868 0.177 0.000 1.072 183 T HN 0.510 nan 8.240 nan 0.000 0.473 184 L N 5.714 126.476 121.223 -0.767 0.000 2.281 184 L HA 0.612 4.952 4.340 -0.000 0.000 0.285 184 L C -0.753 175.450 176.870 -1.112 0.000 1.074 184 L CA -0.129 53.852 54.840 -1.432 0.000 0.817 184 L CB 0.755 41.830 42.059 -1.639 0.000 1.168 184 L HN 0.447 nan 8.230 nan 0.000 0.434 185 V N 6.976 126.032 119.914 -1.431 0.000 2.348 185 V HA 0.485 4.605 4.120 -0.000 0.000 0.270 185 V C 1.122 176.144 176.094 -1.786 0.000 1.037 185 V CA 0.039 61.155 62.300 -1.974 0.000 0.872 185 V CB 0.347 31.009 31.823 -1.935 0.000 1.002 185 V HN 1.090 nan 8.190 nan 0.000 0.464 186 A N 4.347 125.841 122.820 -2.210 0.000 2.816 186 A HA -0.107 4.212 4.320 -0.000 0.000 0.270 186 A C 1.823 179.061 177.584 -0.578 0.000 1.413 186 A CA 1.359 52.732 52.037 -1.107 0.000 0.866 186 A CB -1.698 16.894 19.000 -0.681 0.000 1.032 186 A HN 2.531 nan 8.150 nan 0.000 0.642 187 G N -3.387 105.044 108.800 -0.614 0.000 2.168 187 G HA2 0.045 4.005 3.960 -0.000 0.000 0.263 187 G HA3 0.045 4.005 3.960 -0.000 0.000 0.263 187 G C 1.156 175.854 174.900 -0.335 0.000 0.977 187 G CA 1.501 46.375 45.100 -0.376 0.000 0.659 187 G HN 2.381 nan 8.290 nan 0.000 0.533 188 A N -0.995 121.564 122.820 -0.436 0.000 1.984 188 A HA 0.783 5.102 4.320 -0.000 0.000 0.203 188 A C 0.564 178.161 177.584 0.021 0.000 1.292 188 A CA 1.642 53.600 52.037 -0.131 0.000 0.782 188 A CB 0.382 19.360 19.000 -0.036 0.000 0.924 188 A HN 1.698 nan 8.150 nan 0.000 0.475 189 F N -5.199 114.566 119.950 -0.309 0.000 2.773 189 F HA 0.693 5.220 4.527 -0.000 0.000 0.314 189 F C -2.019 173.608 175.800 -0.289 0.000 1.160 189 F CA -2.060 55.861 58.000 -0.133 0.000 0.920 189 F CB 0.287 39.260 39.000 -0.045 0.000 1.323 189 F HN -0.019 nan 8.300 nan 0.000 0.457 190 W N 1.659 122.936 121.300 -0.039 0.000 2.570 190 W HA 0.835 5.495 4.660 -0.000 0.000 0.337 190 W C -0.485 176.061 176.519 0.045 0.000 1.067 190 W CA -0.769 56.501 57.345 -0.126 0.000 1.229 190 W CB 1.950 31.384 29.460 -0.042 0.000 1.355 190 W HN 0.809 nan 8.180 nan 0.000 0.555 191 A N 1.929 124.849 122.820 0.167 0.000 2.401 191 A HA 0.557 4.877 4.320 -0.000 0.000 0.310 191 A C -1.013 176.662 177.584 0.151 0.000 1.075 191 A CA -0.773 51.375 52.037 0.186 0.000 0.746 191 A CB 0.856 19.922 19.000 0.111 0.000 1.277 191 A HN 0.514 nan 8.150 nan 0.000 0.425 192 D N 1.434 121.914 120.400 0.132 0.000 2.458 192 D HA 0.141 4.781 4.640 -0.000 0.000 0.243 192 D C 1.291 177.599 176.300 0.014 0.000 1.146 192 D CA 0.217 54.266 54.000 0.081 0.000 0.877 192 D CB 0.779 41.634 40.800 0.092 0.000 1.176 192 D HN 0.430 nan 8.370 nan 0.000 0.461 193 I N 1.735 122.244 120.570 -0.102 0.000 2.286 193 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 193 I C 0.307 176.134 176.117 -0.484 0.000 1.115 193 I CA 1.161 62.250 61.300 -0.351 0.000 1.392 193 I CB -0.001 37.616 38.000 -0.638 0.000 1.065 193 I HN 0.319 nan 8.210 nan 0.000 0.418 194 Y N -0.091 120.234 120.300 0.041 0.000 2.468 194 Y HA 0.480 5.030 4.550 -0.000 0.000 0.342 194 Y C 0.111 176.054 175.900 0.072 0.000 1.021 194 Y CA -1.189 56.948 58.100 0.060 0.000 1.079 194 Y CB 0.838 39.326 38.460 0.046 0.000 1.226 194 Y HN -0.193 nan 8.280 nan 0.000 0.460 195 L N 2.939 124.308 121.223 0.244 0.000 2.506 195 L HA -0.032 4.308 4.340 -0.000 0.000 0.281 195 L C 0.100 177.075 176.870 0.175 0.000 1.228 195 L CA -0.235 54.715 54.840 0.183 0.000 0.850 195 L CB 0.117 42.276 42.059 0.166 0.000 1.110 195 L HN 0.489 nan 8.230 nan 0.000 0.496 196 L N 2.263 123.582 121.223 0.160 0.000 2.540 196 L HA 0.229 4.569 4.340 -0.000 0.000 0.276 196 L C 0.577 177.554 176.870 0.179 0.000 1.212 196 L CA 0.654 55.590 54.840 0.161 0.000 0.893 196 L CB 0.435 42.619 42.059 0.208 0.000 1.138 196 L HN 0.559 nan 8.230 nan 0.000 0.491 197 G N 3.643 112.532 108.800 0.148 0.000 2.437 197 G HA2 0.437 4.397 3.960 -0.000 0.000 0.319 197 G HA3 0.437 4.397 3.960 -0.000 0.000 0.319 197 G C 0.743 175.757 174.900 0.190 0.000 1.158 197 G CA -0.300 44.881 45.100 0.136 0.000 0.899 197 G HN 0.629 nan 8.290 nan 0.000 0.502 198 V N 1.094 121.097 119.914 0.148 0.000 2.287 198 V HA -0.161 3.958 4.120 -0.000 0.000 0.248 198 V C 1.510 177.668 176.094 0.108 0.000 1.053 198 V CA 1.446 63.834 62.300 0.146 0.000 1.027 198 V CB -0.306 31.565 31.823 0.080 0.000 0.646 198 V HN 0.604 nan 8.190 nan 0.000 0.447 199 N N 0.229 118.948 118.700 0.032 0.000 2.802 199 N HA 0.050 4.790 4.740 -0.000 0.000 0.288 199 N C 1.111 176.565 175.510 -0.094 0.000 1.268 199 N CA 0.146 53.156 53.050 -0.067 0.000 1.035 199 N CB -0.209 38.247 38.487 -0.052 0.000 1.353 199 N HN 0.823 nan 8.380 nan 0.000 0.522 200 H N -1.620 117.450 119.070 0.000 0.000 2.521 200 H HA 0.072 4.628 4.556 -0.000 0.000 0.286 200 H C 1.661 177.025 175.328 0.061 0.000 1.034 200 H CA 0.665 56.707 56.048 -0.010 0.000 1.278 200 H CB -0.113 29.633 29.762 -0.027 0.000 1.386 200 H HN 0.167 nan 8.280 nan 0.000 0.567 201 L N 0.683 121.621 121.223 -0.475 0.000 2.093 201 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 201 L C 2.574 179.420 176.870 -0.041 0.000 1.085 201 L CA 1.699 56.419 54.840 -0.199 0.000 0.755 201 L CB -0.560 41.329 42.059 -0.284 0.000 0.904 201 L HN 0.610 nan 8.230 nan 0.000 0.435 202 T N -5.106 109.403 114.554 -0.074 0.000 3.009 202 T HA -0.033 4.317 4.350 -0.000 0.000 0.258 202 T C 1.316 176.005 174.700 -0.018 0.000 1.063 202 T CA 0.689 62.767 62.100 -0.036 0.000 1.139 202 T CB -0.070 68.769 68.868 -0.049 0.000 0.890 202 T HN 0.116 nan 8.240 nan 0.000 0.471 203 D N 1.198 121.587 120.400 -0.018 0.000 2.367 203 D HA 0.350 4.990 4.640 -0.000 0.000 0.207 203 D C 1.333 177.624 176.300 -0.015 0.000 1.034 203 D CA 0.901 54.890 54.000 -0.019 0.000 0.861 203 D CB 0.302 41.089 40.800 -0.021 0.000 0.943 203 D HN 0.690 nan 8.370 nan 0.000 0.515 204 G N 0.608 109.416 108.800 0.012 0.000 2.828 204 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.463 204 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.463 204 G C 1.016 175.832 174.900 -0.140 0.000 1.394 204 G CA 0.254 45.318 45.100 -0.060 0.000 0.862 204 G HN 0.158 nan 8.290 nan 0.000 0.540 205 T N -3.043 111.332 114.554 -0.299 0.000 3.055 205 T HA 0.408 4.757 4.350 -0.000 0.000 0.265 205 T C 1.264 175.959 174.700 -0.009 0.000 1.111 205 T CA 1.728 63.715 62.100 -0.187 0.000 1.118 205 T CB 0.183 68.912 68.868 -0.232 0.000 0.909 205 T HN 1.761 nan 8.240 nan 0.000 0.501 206 S N 0.634 116.349 115.700 0.024 0.000 2.664 206 S HA 0.566 5.036 4.470 -0.000 0.000 0.262 206 S C -0.988 173.719 174.600 0.178 0.000 1.229 206 S CA -0.866 57.426 58.200 0.154 0.000 1.151 206 S CB 0.477 63.758 63.200 0.136 0.000 1.054 206 S HN 0.525 nan 8.310 nan 0.000 0.483 207 K N 3.295 123.741 120.400 0.077 0.000 2.498 207 K HA 0.353 4.672 4.320 -0.000 0.000 0.254 207 K C -1.700 174.571 176.600 -0.549 0.000 0.933 207 K CA -0.796 55.420 56.287 -0.117 0.000 0.806 207 K CB 1.357 33.818 32.500 -0.065 0.000 1.301 207 K HN 0.546 nan 8.250 nan 0.000 0.432 208 Y N 3.631 123.431 120.300 -0.832 0.000 2.346 208 Y HA 0.157 4.706 4.550 -0.000 0.000 0.330 208 Y C 0.433 176.085 175.900 -0.413 0.000 1.178 208 Y CA 0.666 58.210 58.100 -0.925 0.000 1.331 208 Y CB 0.652 38.804 38.460 -0.512 0.000 1.253 208 Y HN 0.965 nan 8.280 nan 0.000 0.529 209 N N 2.009 120.098 118.700 -1.018 0.000 2.758 209 N HA -0.175 4.564 4.740 -0.000 0.000 0.248 209 N C -1.675 173.604 175.510 -0.385 0.000 1.076 209 N CA 1.047 53.614 53.050 -0.803 0.000 0.696 209 N CB -1.310 36.612 38.487 -0.941 0.000 0.979 209 N HN 0.678 nan 8.380 nan 0.000 0.550 210 V N -3.758 115.984 119.914 -0.286 0.000 3.046 210 V HA 0.764 4.884 4.120 -0.000 0.000 0.316 210 V C 0.779 176.815 176.094 -0.097 0.000 1.104 210 V CA -0.580 61.628 62.300 -0.154 0.000 1.006 210 V CB 1.848 33.605 31.823 -0.109 0.000 1.058 210 V HN 0.113 nan 8.190 nan 0.000 0.440 211 T N 3.787 118.310 114.554 -0.052 0.000 2.853 211 T HA 0.411 4.761 4.350 -0.000 0.000 0.298 211 T C 0.213 174.932 174.700 0.031 0.000 0.978 211 T CA 0.376 62.467 62.100 -0.014 0.000 1.152 211 T CB -0.180 68.686 68.868 -0.003 0.000 0.914 211 T HN 0.553 nan 8.240 nan 0.000 0.539 212 I N 2.814 123.416 120.570 0.052 0.000 2.529 212 I HA 0.300 4.470 4.170 -0.000 0.000 0.284 212 I C 0.943 177.155 176.117 0.159 0.000 1.082 212 I CA -0.525 60.840 61.300 0.109 0.000 1.406 212 I CB 0.649 38.716 38.000 0.112 0.000 1.405 212 I HN 0.628 nan 8.210 nan 0.000 0.548 213 A N 5.364 128.322 122.820 0.230 0.000 2.363 213 A HA 0.536 4.855 4.320 -0.000 0.000 0.270 213 A C -0.562 177.285 177.584 0.439 0.000 1.121 213 A CA -0.195 52.038 52.037 0.327 0.000 0.800 213 A CB 0.281 19.520 19.000 0.399 0.000 1.052 213 A HN 0.846 nan 8.150 nan 0.000 0.493 214 D N -0.404 120.258 120.400 0.437 0.000 2.851 214 D HA 0.408 5.048 4.640 -0.000 0.000 0.339 214 D C 0.888 177.407 176.300 0.366 0.000 1.347 214 D CA 0.056 54.313 54.000 0.429 0.000 0.888 214 D CB 0.101 41.057 40.800 0.261 0.000 1.431 214 D HN 0.385 nan 8.370 nan 0.000 0.509 215 G N -0.911 108.041 108.800 0.253 0.000 2.448 215 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.219 215 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.219 215 G C 0.956 175.900 174.900 0.072 0.000 1.127 215 G CA 0.909 46.101 45.100 0.153 0.000 0.766 215 G HN 0.330 nan 8.290 nan 0.000 0.552 216 S N -0.392 115.349 115.700 0.068 0.000 2.540 216 S HA 0.531 5.000 4.470 -0.000 0.000 0.218 216 S C 0.750 175.389 174.600 0.066 0.000 0.977 216 S CA 0.307 58.535 58.200 0.047 0.000 0.918 216 S CB 0.707 63.928 63.200 0.035 0.000 0.806 216 S HN 0.557 nan 8.310 nan 0.000 0.496 217 A N 2.227 125.109 122.820 0.103 0.000 3.127 217 A HA 0.567 4.887 4.320 -0.000 0.000 0.319 217 A C 0.225 177.887 177.584 0.130 0.000 1.104 217 A CA -0.720 51.376 52.037 0.098 0.000 0.802 217 A CB 0.204 19.261 19.000 0.095 0.000 1.193 217 A HN 0.256 nan 8.150 nan 0.000 0.479 218 S N 1.598 117.362 115.700 0.108 0.000 2.579 218 S HA 0.575 5.045 4.470 -0.000 0.000 0.275 218 S C -2.349 172.314 174.600 0.105 0.000 1.345 218 S CA -0.889 57.373 58.200 0.104 0.000 1.031 218 S CB 0.179 63.444 63.200 0.108 0.000 0.892 218 S HN 0.412 nan 8.310 nan 0.000 0.529 219 P HA 0.202 nan 4.420 nan 0.000 0.272 219 P C -0.479 176.927 177.300 0.176 0.000 1.230 219 P CA -0.542 62.668 63.100 0.183 0.000 0.788 219 P CB 0.337 32.107 31.700 0.117 0.000 0.949 220 K N 1.455 121.927 120.400 0.119 0.000 2.524 220 K HA -0.044 4.276 4.320 -0.000 0.000 0.279 220 K C 0.568 177.090 176.600 -0.131 0.000 0.993 220 K CA 0.343 56.587 56.287 -0.071 0.000 1.030 220 K CB 0.077 32.445 32.500 -0.220 0.000 0.891 220 K HN 0.447 nan 8.250 nan 0.000 0.488 221 K N 1.724 121.832 120.400 -0.486 0.000 2.451 221 K HA -0.044 4.276 4.320 -0.000 0.000 0.280 221 K C 0.079 176.560 176.600 -0.198 0.000 1.020 221 K CA 0.164 55.970 56.287 -0.801 0.000 1.008 221 K CB 0.472 32.559 32.500 -0.689 0.000 0.917 221 K HN 0.540 nan 8.250 nan 0.000 0.478 222 S N 2.842 118.589 115.700 0.078 0.000 2.544 222 S HA -0.047 4.423 4.470 -0.000 0.000 0.290 222 S C 1.201 175.932 174.600 0.219 0.000 1.276 222 S CA 0.124 58.477 58.200 0.256 0.000 1.075 222 S CB 0.456 64.000 63.200 0.573 0.000 0.849 222 S HN 0.742 nan 8.310 nan 0.000 0.494 223 T N 2.672 117.340 114.554 0.190 0.000 3.113 223 T HA 0.082 4.432 4.350 -0.000 0.000 0.263 223 T C 1.182 175.912 174.700 0.050 0.000 1.143 223 T CA 0.626 62.790 62.100 0.106 0.000 1.090 223 T CB -0.171 68.746 68.868 0.082 0.000 0.922 223 T HN 0.712 nan 8.240 nan 0.000 0.521 224 K N 0.003 120.445 120.400 0.069 0.000 2.426 224 K HA 0.224 4.543 4.320 -0.000 0.000 0.193 224 K C -0.287 175.946 176.600 -0.612 0.000 1.028 224 K CA 0.371 56.464 56.287 -0.323 0.000 1.047 224 K CB 0.183 32.367 32.500 -0.526 0.000 0.821 224 K HN 0.416 nan 8.250 nan 0.000 0.513 225 F N -0.074 119.922 119.950 0.076 0.000 2.688 225 F HA 0.276 4.802 4.527 -0.000 0.000 0.376 225 F C 0.847 176.672 175.800 0.042 0.000 1.428 225 F CA -0.530 57.508 58.000 0.063 0.000 1.156 225 F CB 1.390 40.451 39.000 0.101 0.000 1.141 225 F HN 0.072 nan 8.300 nan 0.000 0.521 226 G N -0.168 108.686 108.800 0.091 0.000 2.175 226 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 226 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 226 G C 0.712 175.622 174.900 0.016 0.000 0.982 226 G CA -0.308 44.822 45.100 0.049 0.000 0.641 226 G HN 0.837 nan 8.290 nan 0.000 0.527 227 G N 0.259 109.069 108.800 0.016 0.000 2.569 227 G HA2 0.480 4.440 3.960 -0.000 0.000 0.249 227 G HA3 0.480 4.440 3.960 -0.000 0.000 0.249 227 G C 0.593 175.471 174.900 -0.037 0.000 1.216 227 G CA 0.666 45.741 45.100 -0.042 0.000 0.845 227 G HN 0.568 nan 8.290 nan 0.000 0.568 228 D N -1.745 118.621 120.400 -0.056 0.000 2.398 228 D HA 0.225 4.865 4.640 -0.000 0.000 0.210 228 D C 1.527 177.796 176.300 -0.052 0.000 1.094 228 D CA 0.623 54.596 54.000 -0.046 0.000 0.839 228 D CB 0.190 40.965 40.800 -0.043 0.000 0.963 228 D HN 1.036 nan 8.370 nan 0.000 0.506 229 G N -0.411 108.347 108.800 -0.070 0.000 2.234 229 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.235 229 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.235 229 G C 1.263 176.109 174.900 -0.090 0.000 0.997 229 G CA 0.426 45.477 45.100 -0.081 0.000 0.623 229 G HN 0.360 nan 8.290 nan 0.000 0.514 230 S N -0.031 115.621 115.700 -0.080 0.000 2.641 230 S HA 0.613 5.083 4.470 -0.000 0.000 0.239 230 S C 1.401 175.950 174.600 -0.084 0.000 1.081 230 S CA 0.957 59.113 58.200 -0.073 0.000 0.904 230 S CB 0.282 63.449 63.200 -0.054 0.000 0.803 230 S HN 1.599 nan 8.310 nan 0.000 0.510 231 A N 1.804 124.567 122.820 -0.095 0.000 2.462 231 A HA 0.673 4.992 4.320 -0.000 0.000 0.243 231 A C 0.271 177.759 177.584 -0.161 0.000 1.076 231 A CA 0.023 51.995 52.037 -0.109 0.000 0.773 231 A CB -0.043 18.892 19.000 -0.109 0.000 1.010 231 A HN 0.498 nan 8.150 nan 0.000 0.493 232 A N 1.643 124.381 122.820 -0.136 0.000 2.299 232 A HA 0.688 5.008 4.320 -0.000 0.000 0.332 232 A C -0.568 176.914 177.584 -0.169 0.000 1.131 232 A CA -0.612 51.332 52.037 -0.155 0.000 0.844 232 A CB 0.215 19.188 19.000 -0.045 0.000 1.251 232 A HN 0.715 nan 8.150 nan 0.000 0.486 233 Y N 0.646 120.927 120.300 -0.031 0.000 2.511 233 Y HA 0.074 4.624 4.550 -0.000 0.000 0.347 233 Y C 2.165 178.051 175.900 -0.023 0.000 1.257 233 Y CA 1.083 59.161 58.100 -0.037 0.000 1.469 233 Y CB 0.491 38.903 38.460 -0.080 0.000 1.353 233 Y HN 0.794 nan 8.280 nan 0.000 0.617 234 S N -0.914 114.883 115.700 0.162 0.000 2.423 234 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 234 S C -0.009 174.639 174.600 0.081 0.000 1.014 234 S CA 1.244 59.497 58.200 0.089 0.000 0.965 234 S CB -0.478 62.764 63.200 0.069 0.000 0.785 234 S HN 0.813 nan 8.310 nan 0.000 0.495 235 D N -1.588 118.874 120.400 0.103 0.000 2.838 235 D HA 0.449 5.089 4.640 -0.000 0.000 0.334 235 D C 0.066 176.426 176.300 0.100 0.000 1.315 235 D CA -0.293 53.760 54.000 0.089 0.000 0.917 235 D CB 0.446 41.288 40.800 0.071 0.000 1.435 235 D HN 0.026 nan 8.370 nan 0.000 0.517 236 G N -0.785 108.131 108.800 0.193 0.000 3.814 236 G HA2 0.532 4.491 3.960 -0.000 0.000 0.293 236 G HA3 0.532 4.491 3.960 -0.000 0.000 0.293 236 G C 0.432 175.690 174.900 0.597 0.000 1.243 236 G CA 0.024 45.365 45.100 0.402 0.000 1.053 236 G HN 0.686 nan 8.290 nan 0.000 0.562 237 A N -0.299 122.704 122.820 0.306 0.000 2.555 237 A HA 0.183 4.503 4.320 -0.000 0.000 0.233 237 A C 1.084 178.657 177.584 -0.018 0.000 1.060 237 A CA -0.006 52.174 52.037 0.239 0.000 0.759 237 A CB 0.261 19.377 19.000 0.195 0.000 0.995 237 A HN 0.649 nan 8.150 nan 0.000 0.506 238 W N 1.889 122.619 121.300 -0.949 0.000 2.305 238 W HA -0.319 4.340 4.660 -0.000 0.000 0.308 238 W C 1.288 177.396 176.519 -0.685 0.000 1.226 238 W CA 2.477 58.875 57.345 -1.579 0.000 1.253 238 W CB -0.448 27.844 29.460 -1.947 0.000 1.146 238 W HN 0.807 nan 8.180 nan 0.000 0.507 239 Y N 0.878 121.106 120.300 -0.120 0.000 2.151 239 Y HA -0.326 4.224 4.550 -0.000 0.000 0.284 239 Y C 2.488 178.092 175.900 -0.493 0.000 1.166 239 Y CA 2.135 60.122 58.100 -0.188 0.000 1.163 239 Y CB -1.404 37.036 38.460 -0.035 0.000 0.974 239 Y HN 0.035 nan 8.280 nan 0.000 0.511 240 N N -0.746 117.711 118.700 -0.405 0.000 2.171 240 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 240 N C 1.732 176.767 175.510 -0.792 0.000 1.021 240 N CA 1.194 53.704 53.050 -0.901 0.000 0.854 240 N CB -0.827 36.895 38.487 -1.274 0.000 0.994 240 N HN 0.264 nan 8.380 nan 0.000 0.426 241 F N 1.550 121.191 119.950 -0.515 0.000 2.146 241 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 241 F C 2.417 177.926 175.800 -0.485 0.000 1.096 241 F CA 0.898 58.666 58.000 -0.388 0.000 1.275 241 F CB -0.614 38.254 39.000 -0.219 0.000 1.008 241 F HN 0.009 nan 8.300 nan 0.000 0.480 242 A N -0.367 122.076 122.820 -0.629 0.000 1.933 242 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 242 A C 2.165 179.504 177.584 -0.409 0.000 1.175 242 A CA 1.836 53.461 52.037 -0.686 0.000 0.628 242 A CB -0.868 17.327 19.000 -1.343 0.000 0.814 242 A HN 0.444 nan 8.150 nan 0.000 0.444 243 E N -0.206 119.733 120.200 -0.435 0.000 2.077 243 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 243 E C 1.848 178.343 176.600 -0.177 0.000 0.989 243 E CA 1.467 57.614 56.400 -0.420 0.000 0.800 243 E CB -0.135 29.269 29.700 -0.494 0.000 0.746 243 E HN 0.312 nan 8.360 nan 0.000 0.452 244 V N 1.110 120.939 119.914 -0.143 0.000 2.343 244 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 244 V C 2.456 178.605 176.094 0.091 0.000 1.051 244 V CA 1.551 63.821 62.300 -0.051 0.000 1.036 244 V CB -0.391 31.265 31.823 -0.278 0.000 0.654 244 V HN 0.419 nan 8.190 nan 0.000 0.451 245 M N -0.381 119.232 119.600 0.023 0.000 2.117 245 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 245 M C 2.293 178.680 176.300 0.144 0.000 1.065 245 M CA 1.933 57.288 55.300 0.091 0.000 1.114 245 M CB -1.795 30.821 32.600 0.027 0.000 1.361 245 M HN 0.387 nan 8.290 nan 0.000 0.408 246 T N -0.571 114.038 114.554 0.091 0.000 2.720 246 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 246 T C 1.795 176.631 174.700 0.227 0.000 1.037 246 T CA 1.507 63.688 62.100 0.136 0.000 1.144 246 T CB -0.597 68.327 68.868 0.094 0.000 0.864 246 T HN 0.402 nan 8.240 nan 0.000 0.444 247 H N 1.150 120.327 119.070 0.178 0.000 2.357 247 H HA -0.147 4.409 4.556 -0.000 0.000 0.296 247 H C 1.438 176.698 175.328 -0.114 0.000 1.108 247 H CA 1.879 57.973 56.048 0.076 0.000 1.273 247 H CB -0.247 29.533 29.762 0.030 0.000 1.367 247 H HN 0.537 nan 8.280 nan 0.000 0.498 248 H N -1.317 117.936 119.070 0.305 0.000 2.529 248 H HA 0.225 4.781 4.556 -0.000 0.000 0.277 248 H C 1.242 176.622 175.328 0.086 0.000 1.004 248 H CA 0.496 56.665 56.048 0.202 0.000 1.167 248 H CB 0.386 30.253 29.762 0.176 0.000 1.445 248 H HN 0.569 nan 8.280 nan 0.000 0.554 249 G N 0.974 109.861 108.800 0.146 0.000 2.198 249 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 249 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 249 G C 0.017 174.974 174.900 0.094 0.000 1.042 249 G CA 0.297 45.451 45.100 0.089 0.000 0.791 249 G HN 0.400 nan 8.290 nan 0.000 0.502 250 K N -0.934 119.538 120.400 0.120 0.000 2.349 250 K HA 0.833 5.153 4.320 -0.000 0.000 0.243 250 K C 0.484 177.138 176.600 0.090 0.000 1.058 250 K CA -1.037 55.314 56.287 0.106 0.000 0.871 250 K CB 1.568 34.136 32.500 0.114 0.000 1.337 250 K HN 0.453 nan 8.250 nan 0.000 0.469 251 R N -0.075 120.477 120.500 0.086 0.000 2.817 251 R HA 0.490 4.829 4.340 -0.000 0.000 0.268 251 R C -1.056 175.290 176.300 0.078 0.000 1.027 251 R CA -0.969 55.173 56.100 0.069 0.000 0.928 251 R CB 0.465 30.812 30.300 0.079 0.000 1.228 251 R HN 0.324 nan 8.270 nan 0.000 0.469 252 L N 1.700 122.962 121.223 0.065 0.000 2.436 252 L HA 0.389 4.729 4.340 -0.000 0.000 0.265 252 L C -1.841 175.119 176.870 0.149 0.000 1.168 252 L CA -2.063 52.839 54.840 0.104 0.000 0.815 252 L CB 0.577 42.684 42.059 0.079 0.000 1.109 252 L HN 0.460 nan 8.230 nan 0.000 0.462 253 P HA 0.064 nan 4.420 nan 0.000 0.275 253 P C -0.963 176.479 177.300 0.236 0.000 1.228 253 P CA -0.350 62.862 63.100 0.187 0.000 0.786 253 P CB 0.838 32.710 31.700 0.285 0.000 0.927 254 N N 0.814 119.590 118.700 0.128 0.000 2.448 254 N HA 0.075 4.815 4.740 -0.000 0.000 0.274 254 N C 1.061 176.593 175.510 0.037 0.000 1.239 254 N CA -0.508 52.656 53.050 0.189 0.000 0.982 254 N CB 0.313 38.881 38.487 0.136 0.000 1.199 254 N HN 0.443 nan 8.380 nan 0.000 0.576 255 Y N 0.484 120.746 120.300 -0.062 0.000 2.181 255 Y HA -0.270 4.280 4.550 -0.000 0.000 0.288 255 Y C 2.271 178.070 175.900 -0.169 0.000 1.146 255 Y CA 1.283 59.185 58.100 -0.330 0.000 1.164 255 Y CB 0.149 38.664 38.460 0.091 0.000 0.982 255 Y HN 0.619 nan 8.280 nan 0.000 0.515 256 N N 0.587 119.325 118.700 0.063 0.000 2.104 256 N HA -0.237 4.502 4.740 -0.000 0.000 0.190 256 N C 1.231 176.706 175.510 -0.058 0.000 1.024 256 N CA 2.025 55.058 53.050 -0.028 0.000 0.853 256 N CB -0.805 37.657 38.487 -0.041 0.000 1.008 256 N HN 0.483 nan 8.380 nan 0.000 0.424 257 E N -0.397 119.706 120.200 -0.162 0.000 2.072 257 E HA -0.081 4.268 4.350 -0.000 0.000 0.191 257 E C 1.701 178.320 176.600 0.031 0.000 0.985 257 E CA 0.787 57.002 56.400 -0.308 0.000 0.801 257 E CB -0.301 29.002 29.700 -0.661 0.000 0.750 257 E HN 0.300 nan 8.360 nan 0.000 0.452 258 F N 2.449 122.328 119.950 -0.120 0.000 2.102 258 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 258 F C 2.541 178.362 175.800 0.035 0.000 1.105 258 F CA 2.096 60.040 58.000 -0.093 0.000 1.239 258 F CB -0.195 38.538 39.000 -0.445 0.000 0.991 258 F HN -0.036 nan 8.300 nan 0.000 0.474 259 Q N 0.089 119.949 119.800 0.100 0.000 2.170 259 Q HA -0.126 4.213 4.340 -0.000 0.000 0.203 259 Q C 2.122 178.172 176.000 0.084 0.000 0.976 259 Q CA 1.473 57.336 55.803 0.099 0.000 0.858 259 Q CB -0.751 28.047 28.738 0.100 0.000 0.907 259 Q HN 0.392 nan 8.270 nan 0.000 0.433 260 A N 1.951 124.830 122.820 0.097 0.000 1.872 260 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 260 A C 2.197 179.898 177.584 0.195 0.000 1.187 260 A CA 1.308 53.437 52.037 0.153 0.000 0.614 260 A CB -0.644 18.456 19.000 0.166 0.000 0.826 260 A HN 0.511 nan 8.150 nan 0.000 0.442 261 L N -2.097 119.186 121.223 0.100 0.000 2.201 261 L HA 0.190 4.530 4.340 -0.000 0.000 0.212 261 L C 2.149 179.074 176.870 0.093 0.000 1.105 261 L CA 2.151 57.027 54.840 0.061 0.000 0.775 261 L CB -0.787 41.301 42.059 0.047 0.000 0.913 261 L HN 0.172 nan 8.230 nan 0.000 0.440 262 A N -0.964 121.777 122.820 -0.133 0.000 2.195 262 A HA 0.176 4.496 4.320 -0.000 0.000 0.210 262 A C 0.922 178.503 177.584 -0.004 0.000 1.165 262 A CA -0.434 51.504 52.037 -0.165 0.000 0.806 262 A CB -0.798 17.915 19.000 -0.479 0.000 0.847 262 A HN 0.387 nan 8.150 nan 0.000 0.482 263 F N 1.044 120.990 119.950 -0.007 0.000 2.623 263 F HA 0.329 4.856 4.527 -0.000 0.000 0.383 263 F C 1.388 177.113 175.800 -0.126 0.000 1.077 263 F CA 1.502 59.490 58.000 -0.018 0.000 1.268 263 F CB 0.337 39.368 39.000 0.053 0.000 1.053 263 F HN 0.355 nan 8.300 nan 0.000 0.571 264 G N 2.821 111.033 108.800 -0.980 0.000 2.278 264 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.210 264 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.210 264 G C 0.555 175.220 174.900 -0.391 0.000 1.000 264 G CA -0.046 44.631 45.100 -0.705 0.000 0.635 264 G HN 0.926 nan 8.290 nan 0.000 0.495 265 T N 1.748 116.149 114.554 -0.255 0.000 2.855 265 T HA 0.422 4.772 4.350 -0.000 0.000 0.322 265 T C 0.837 175.441 174.700 -0.160 0.000 1.088 265 T CA 1.269 63.294 62.100 -0.125 0.000 1.104 265 T CB 0.228 69.105 68.868 0.015 0.000 0.996 265 T HN 0.358 nan 8.240 nan 0.000 0.549 266 T N 5.594 120.062 114.554 -0.143 0.000 2.738 266 T HA 0.154 4.504 4.350 -0.000 0.000 0.293 266 T C 0.232 174.911 174.700 -0.035 0.000 0.913 266 T CA -0.543 61.471 62.100 -0.144 0.000 1.103 266 T CB 0.187 68.914 68.868 -0.235 0.000 0.880 266 T HN 0.482 nan 8.240 nan 0.000 0.526 267 E N 1.993 122.167 120.200 -0.044 0.000 2.392 267 E HA 0.365 4.714 4.350 -0.000 0.000 0.259 267 E C 0.945 177.558 176.600 0.022 0.000 1.108 267 E CA -0.120 56.283 56.400 0.005 0.000 0.916 267 E CB 0.468 30.164 29.700 -0.007 0.000 0.989 267 E HN 0.832 nan 8.360 nan 0.000 0.432 268 A N 1.606 124.449 122.820 0.038 0.000 2.791 268 A HA -0.178 4.141 4.320 -0.000 0.000 0.292 268 A C -0.017 177.590 177.584 0.038 0.000 1.487 268 A CA 1.455 53.509 52.037 0.029 0.000 0.760 268 A CB -2.011 17.000 19.000 0.019 0.000 1.031 268 A HN 0.401 nan 8.150 nan 0.000 0.503 269 T N -0.120 114.484 114.554 0.083 0.000 2.956 269 T HA 0.685 5.035 4.350 -0.000 0.000 0.312 269 T C -0.287 174.563 174.700 0.250 0.000 1.151 269 T CA 0.186 62.374 62.100 0.147 0.000 1.024 269 T CB 1.988 70.932 68.868 0.126 0.000 1.140 269 T HN 0.662 nan 8.240 nan 0.000 0.473 270 S N 0.515 116.340 115.700 0.209 0.000 2.632 270 S HA 0.495 4.965 4.470 -0.000 0.000 0.289 270 S C 1.332 176.064 174.600 0.220 0.000 1.115 270 S CA -0.712 57.535 58.200 0.078 0.000 0.889 270 S CB 1.938 65.113 63.200 -0.043 0.000 1.116 270 S HN 0.716 nan 8.310 nan 0.000 0.486 271 S N 0.913 116.621 115.700 0.012 0.000 2.399 271 S HA 0.166 4.635 4.470 -0.000 0.000 0.231 271 S C 1.087 175.806 174.600 0.198 0.000 1.022 271 S CA 1.691 59.992 58.200 0.168 0.000 0.983 271 S CB -1.000 62.224 63.200 0.040 0.000 0.803 271 S HN 1.599 nan 8.310 nan 0.000 0.480 272 G N -0.741 108.173 108.800 0.190 0.000 2.725 272 G HA2 0.326 4.285 3.960 -0.000 0.000 0.220 272 G HA3 0.326 4.285 3.960 -0.000 0.000 0.220 272 G C 0.683 175.688 174.900 0.175 0.000 1.357 272 G CA -0.310 44.893 45.100 0.172 0.000 0.866 272 G HN 1.715 nan 8.290 nan 0.000 0.548 273 G N -2.381 106.490 108.800 0.119 0.000 2.552 273 G HA2 0.239 4.198 3.960 -0.000 0.000 0.265 273 G HA3 0.239 4.198 3.960 -0.000 0.000 0.265 273 G C 1.228 176.148 174.900 0.033 0.000 1.234 273 G CA 2.356 47.479 45.100 0.039 0.000 0.944 273 G HN 2.751 nan 8.290 nan 0.000 0.568 274 T N -3.130 111.297 114.554 -0.212 0.000 3.058 274 T HA 0.512 4.862 4.350 -0.000 0.000 0.278 274 T C 0.138 174.343 174.700 -0.826 0.000 0.974 274 T CA 1.308 63.271 62.100 -0.227 0.000 0.893 274 T CB 0.815 69.637 68.868 -0.076 0.000 1.138 274 T HN 1.132 nan 8.240 nan 0.000 0.529 275 D N -0.300 119.268 120.400 -1.386 0.000 2.728 275 D HA 0.366 5.006 4.640 -0.000 0.000 0.249 275 D C -1.879 173.836 176.300 -0.974 0.000 1.225 275 D CA -0.477 52.593 54.000 -1.551 0.000 0.748 275 D CB 1.776 42.184 40.800 -0.652 0.000 1.326 275 D HN -0.042 nan 8.370 nan 0.000 0.426 276 V N 3.801 123.343 119.914 -0.621 0.000 2.380 276 V HA 0.324 4.444 4.120 -0.000 0.000 0.268 276 V C -1.485 174.561 176.094 -0.081 0.000 1.008 276 V CA -0.931 61.267 62.300 -0.170 0.000 0.823 276 V CB 1.359 33.208 31.823 0.044 0.000 1.053 276 V HN 0.467 nan 8.190 nan 0.000 0.446 277 P HA 0.055 nan 4.420 nan 0.000 0.227 277 P C 0.448 177.731 177.300 -0.028 0.000 1.161 277 P CA 0.752 63.818 63.100 -0.056 0.000 0.788 277 P CB 0.563 32.219 31.700 -0.074 0.000 0.822 278 T N -0.150 114.382 114.554 -0.036 0.000 2.916 278 T HA 0.321 4.670 4.350 -0.000 0.000 0.298 278 T C -0.472 174.186 174.700 -0.071 0.000 1.031 278 T CA -0.488 61.569 62.100 -0.071 0.000 0.993 278 T CB 1.808 70.608 68.868 -0.114 0.000 1.045 278 T HN -0.003 nan 8.240 nan 0.000 0.454 279 T N -0.131 114.363 114.554 -0.100 0.000 2.916 279 T HA 0.458 4.808 4.350 -0.000 0.000 0.303 279 T C 1.454 176.050 174.700 -0.173 0.000 1.025 279 T CA 0.323 62.389 62.100 -0.055 0.000 1.142 279 T CB 0.449 69.281 68.868 -0.060 0.000 0.947 279 T HN 1.348 nan 8.240 nan 0.000 0.544 280 G N 1.551 110.335 108.800 -0.026 0.000 2.179 280 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.257 280 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.257 280 G C 0.000 174.478 174.900 -0.703 0.000 1.010 280 G CA 0.125 45.043 45.100 -0.303 0.000 0.736 280 G HN 1.136 nan 8.290 nan 0.000 0.513 281 V N -0.199 119.533 119.914 -0.303 0.000 2.876 281 V HA 0.476 4.596 4.120 -0.000 0.000 0.312 281 V C 0.256 176.447 176.094 0.161 0.000 1.085 281 V CA -1.538 60.698 62.300 -0.107 0.000 0.945 281 V CB 1.913 33.657 31.823 -0.133 0.000 1.017 281 V HN 0.249 nan 8.190 nan 0.000 0.428 282 N N 2.005 120.889 118.700 0.306 0.000 2.345 282 N HA 0.176 4.916 4.740 -0.000 0.000 0.243 282 N C 0.470 176.056 175.510 0.127 0.000 1.246 282 N CA 0.800 54.010 53.050 0.267 0.000 0.863 282 N CB 0.619 39.235 38.487 0.214 0.000 1.096 282 N HN 0.975 nan 8.380 nan 0.000 0.446 283 G N -0.030 108.833 108.800 0.105 0.000 2.634 283 G HA2 0.162 4.122 3.960 -0.000 0.000 0.255 283 G HA3 0.162 4.122 3.960 -0.000 0.000 0.255 283 G C -0.401 174.473 174.900 -0.044 0.000 1.205 283 G CA -0.426 44.670 45.100 -0.007 0.000 0.884 283 G HN 0.442 nan 8.290 nan 0.000 0.549 284 T N 0.390 114.863 114.554 -0.134 0.000 2.769 284 T HA 0.415 4.765 4.350 -0.000 0.000 0.293 284 T C 1.395 176.035 174.700 -0.101 0.000 0.931 284 T CA 1.131 63.160 62.100 -0.118 0.000 1.139 284 T CB 0.666 69.434 68.868 -0.167 0.000 0.881 284 T HN 1.703 nan 8.240 nan 0.000 0.532 285 G N 2.768 111.542 108.800 -0.042 0.000 2.153 285 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.252 285 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.252 285 G C 0.338 175.244 174.900 0.010 0.000 0.994 285 G CA -0.164 44.927 45.100 -0.015 0.000 0.698 285 G HN 1.203 nan 8.290 nan 0.000 0.521 286 A N -0.012 122.821 122.820 0.021 0.000 2.511 286 A HA 0.587 4.906 4.320 -0.000 0.000 0.242 286 A C 1.648 179.276 177.584 0.073 0.000 1.069 286 A CA 1.517 53.593 52.037 0.066 0.000 0.763 286 A CB 0.241 19.302 19.000 0.103 0.000 1.001 286 A HN 1.498 nan 8.150 nan 0.000 0.498 287 T N -0.731 113.877 114.554 0.090 0.000 3.057 287 T HA 0.207 4.557 4.350 -0.000 0.000 0.254 287 T C 0.621 175.364 174.700 0.071 0.000 1.094 287 T CA 0.742 62.885 62.100 0.070 0.000 1.088 287 T CB 0.016 68.922 68.868 0.064 0.000 0.934 287 T HN 0.396 nan 8.240 nan 0.000 0.497 288 S N 1.267 117.044 115.700 0.128 0.000 2.473 288 S HA 0.769 5.239 4.470 -0.000 0.000 0.307 288 S C 0.119 174.804 174.600 0.141 0.000 1.094 288 S CA -0.934 57.323 58.200 0.095 0.000 1.070 288 S CB 1.479 64.756 63.200 0.127 0.000 1.019 288 S HN 0.705 nan 8.310 nan 0.000 0.480 289 A N 3.561 126.389 122.820 0.013 0.000 2.386 289 A HA 0.270 4.590 4.320 -0.000 0.000 0.246 289 A C 1.418 179.035 177.584 0.055 0.000 1.089 289 A CA -0.396 51.650 52.037 0.015 0.000 0.790 289 A CB -0.022 18.893 19.000 -0.141 0.000 1.042 289 A HN 1.114 nan 8.150 nan 0.000 0.497 290 W N 2.243 123.652 121.300 0.181 0.000 2.325 290 W HA -0.249 4.411 4.660 -0.000 0.000 0.299 290 W C 1.182 177.833 176.519 0.219 0.000 1.215 290 W CA 1.433 58.941 57.345 0.272 0.000 1.244 290 W CB -0.940 28.654 29.460 0.223 0.000 1.140 290 W HN 0.867 nan 8.180 nan 0.000 0.523 291 N N 1.661 119.854 118.700 -0.845 0.000 2.512 291 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 291 N C 1.422 176.662 175.510 -0.450 0.000 1.073 291 N CA 1.085 53.613 53.050 -0.869 0.000 0.911 291 N CB -0.847 36.860 38.487 -1.299 0.000 0.964 291 N HN 0.136 nan 8.380 nan 0.000 0.447 292 I N 0.419 120.675 120.570 -0.522 0.000 2.423 292 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 292 I C 0.662 176.315 176.117 -0.773 0.000 1.151 292 I CA 0.996 61.858 61.300 -0.730 0.000 1.421 292 I CB -0.889 36.500 38.000 -1.017 0.000 1.079 292 I HN -0.015 nan 8.210 nan 0.000 0.431 293 F N 0.205 120.145 119.950 -0.017 0.000 2.647 293 F HA 0.183 4.709 4.527 -0.000 0.000 0.300 293 F C 1.074 176.902 175.800 0.046 0.000 1.106 293 F CA -0.383 57.632 58.000 0.024 0.000 1.313 293 F CB -0.696 38.352 39.000 0.080 0.000 1.007 293 F HN -0.235 nan 8.300 nan 0.000 0.536 294 T N 0.879 115.495 114.554 0.103 0.000 2.832 294 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 294 T C 0.600 175.296 174.700 -0.006 0.000 0.968 294 T CA -0.397 61.764 62.100 0.102 0.000 1.107 294 T CB 1.034 69.961 68.868 0.099 0.000 0.916 294 T HN 0.288 nan 8.240 nan 0.000 0.517 295 S N 2.472 118.171 115.700 -0.001 0.000 2.681 295 S HA 0.293 4.763 4.470 -0.000 0.000 0.270 295 S C 1.475 175.957 174.600 -0.198 0.000 1.209 295 S CA -0.836 57.308 58.200 -0.094 0.000 0.988 295 S CB 0.873 64.068 63.200 -0.009 0.000 1.006 295 S HN 0.755 nan 8.310 nan 0.000 0.558 296 K N -0.110 120.034 120.400 -0.428 0.000 2.152 296 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 296 K C 0.975 177.193 176.600 -0.637 0.000 1.048 296 K CA 1.703 57.601 56.287 -0.650 0.000 0.933 296 K CB -0.261 31.635 32.500 -1.005 0.000 0.721 296 K HN 0.843 nan 8.250 nan 0.000 0.447 297 W N -0.228 121.031 121.300 -0.068 0.000 3.290 297 W HA 0.297 4.957 4.660 -0.000 0.000 0.287 297 W C 0.985 177.537 176.519 0.055 0.000 1.288 297 W CA 0.030 57.295 57.345 -0.133 0.000 1.725 297 W CB 0.365 29.631 29.460 -0.323 0.000 1.103 297 W HN 0.275 nan 8.180 nan 0.000 0.670 298 G N 0.567 109.458 108.800 0.151 0.000 2.137 298 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.237 298 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.237 298 G C -0.076 174.875 174.900 0.085 0.000 1.002 298 G CA -0.177 45.007 45.100 0.140 0.000 0.702 298 G HN 0.046 nan 8.290 nan 0.000 0.515 299 V N 0.729 120.694 119.914 0.085 0.000 2.521 299 V HA 0.361 4.480 4.120 -0.000 0.000 0.286 299 V C 1.099 177.228 176.094 0.058 0.000 1.034 299 V CA -0.283 62.038 62.300 0.035 0.000 1.045 299 V CB 1.520 33.379 31.823 0.060 0.000 0.974 299 V HN 0.251 nan 8.190 nan 0.000 0.480 300 V N 5.704 125.620 119.914 0.003 0.000 2.481 300 V HA 0.274 4.394 4.120 -0.000 0.000 0.286 300 V C 0.440 176.658 176.094 0.207 0.000 1.042 300 V CA -0.338 62.048 62.300 0.143 0.000 0.928 300 V CB 1.001 32.850 31.823 0.043 0.000 0.986 300 V HN 1.071 nan 8.190 nan 0.000 0.462 301 Q N 2.108 122.104 119.800 0.327 0.000 2.463 301 Q HA -0.271 4.069 4.340 -0.000 0.000 0.299 301 Q C 1.249 177.357 176.000 0.179 0.000 1.353 301 Q CA 0.625 56.593 55.803 0.275 0.000 0.828 301 Q CB -1.382 27.492 28.738 0.226 0.000 1.157 301 Q HN 1.027 nan 8.270 nan 0.000 0.436 302 A N -0.150 122.788 122.820 0.196 0.000 2.015 302 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 302 A C 1.001 178.680 177.584 0.158 0.000 1.163 302 A CA 1.512 53.627 52.037 0.130 0.000 0.646 302 A CB 0.292 19.332 19.000 0.067 0.000 0.806 302 A HN 0.763 nan 8.150 nan 0.000 0.448 303 S N -5.047 110.734 115.700 0.135 0.000 2.607 303 S HA 0.542 5.012 4.470 -0.000 0.000 0.273 303 S C 0.606 175.082 174.600 -0.206 0.000 1.148 303 S CA 0.336 58.577 58.200 0.069 0.000 0.833 303 S CB 1.017 64.301 63.200 0.140 0.000 1.130 303 S HN 1.907 nan 8.310 nan 0.000 0.470 304 G N -0.569 108.039 108.800 -0.319 0.000 2.155 304 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.257 304 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.257 304 G C 0.708 175.265 174.900 -0.571 0.000 0.983 304 G CA 0.502 45.312 45.100 -0.485 0.000 0.676 304 G HN 1.070 nan 8.290 nan 0.000 0.528 305 C N -1.908 117.151 119.300 -0.401 0.000 2.503 305 C HA 0.763 5.222 4.460 -0.000 0.000 0.344 305 C C 0.457 175.474 174.990 0.046 0.000 1.610 305 C CA 0.689 59.610 59.018 -0.163 0.000 2.351 305 C CB -0.165 27.496 27.740 -0.132 0.000 2.044 305 C HN 0.556 nan 8.230 nan 0.000 0.680 306 L N -0.513 120.703 121.223 -0.012 0.000 2.445 306 L HA 0.531 4.870 4.340 -0.000 0.000 0.262 306 L C -1.736 175.106 176.870 -0.048 0.000 0.974 306 L CA -0.249 54.627 54.840 0.061 0.000 0.822 306 L CB 0.939 43.102 42.059 0.172 0.000 1.339 306 L HN 0.461 nan 8.230 nan 0.000 0.409 307 W N 2.512 123.774 121.300 -0.063 0.000 2.193 307 W HA 0.347 5.007 4.660 -0.000 0.000 0.338 307 W C 0.782 177.132 176.519 -0.282 0.000 1.310 307 W CA 0.303 57.512 57.345 -0.228 0.000 1.243 307 W CB 0.605 29.849 29.460 -0.360 0.000 1.165 307 W HN 0.449 nan 8.180 nan 0.000 0.566 308 T N 3.612 118.132 114.554 -0.056 0.000 2.795 308 T HA 0.275 4.625 4.350 -0.000 0.000 0.282 308 T C -0.386 174.167 174.700 -0.245 0.000 0.980 308 T CA -0.678 61.354 62.100 -0.113 0.000 1.012 308 T CB 0.254 69.161 68.868 0.066 0.000 0.936 308 T HN 0.328 nan 8.240 nan 0.000 0.457 309 W N 2.921 124.046 121.300 -0.292 0.000 2.209 309 W HA 0.427 5.087 4.660 -0.000 0.000 0.344 309 W C 1.158 177.550 176.519 -0.213 0.000 1.285 309 W CA -0.265 56.899 57.345 -0.302 0.000 1.267 309 W CB 0.425 29.762 29.460 -0.206 0.000 1.167 309 W HN 0.891 nan 8.180 nan 0.000 0.574 310 G N 0.998 109.811 108.800 0.023 0.000 2.537 310 G HA2 0.177 4.136 3.960 -0.000 0.000 0.308 310 G HA3 0.177 4.136 3.960 -0.000 0.000 0.308 310 G C -0.861 174.135 174.900 0.161 0.000 1.237 310 G CA -0.916 44.218 45.100 0.057 0.000 0.968 310 G HN 0.433 nan 8.290 nan 0.000 0.481 311 N N -0.333 118.490 118.700 0.206 0.000 2.802 311 N HA 0.247 4.987 4.740 -0.000 0.000 0.288 311 N C -0.536 175.068 175.510 0.157 0.000 1.268 311 N CA -0.164 53.035 53.050 0.249 0.000 1.035 311 N CB 0.263 38.890 38.487 0.233 0.000 1.353 311 N HN 0.466 nan 8.380 nan 0.000 0.522 312 E N -0.302 119.859 120.200 -0.065 0.000 2.343 312 E HA 0.376 4.726 4.350 -0.000 0.000 0.278 312 E C -1.732 174.701 176.600 -0.278 0.000 0.910 312 E CA -0.521 55.898 56.400 0.032 0.000 0.757 312 E CB 0.635 30.489 29.700 0.257 0.000 1.218 312 E HN 0.013 nan 8.360 nan 0.000 0.435 313 F N 2.226 122.217 119.950 0.068 0.000 2.508 313 F HA 0.926 5.452 4.527 -0.000 0.000 0.325 313 F C 0.873 176.736 175.800 0.104 0.000 1.090 313 F CA 0.285 58.286 58.000 0.002 0.000 0.945 313 F CB 2.622 41.532 39.000 -0.150 0.000 1.156 313 F HN 0.605 nan 8.300 nan 0.000 0.463 314 G N 0.216 109.170 108.800 0.255 0.000 2.337 314 G HA2 0.521 4.480 3.960 -0.000 0.000 0.298 314 G HA3 0.521 4.480 3.960 -0.000 0.000 0.298 314 G C -0.507 174.431 174.900 0.063 0.000 1.335 314 G CA 0.266 45.402 45.100 0.060 0.000 0.875 314 G HN 1.462 nan 8.290 nan 0.000 0.579 315 G N -1.890 106.847 108.800 -0.106 0.000 2.503 315 G HA2 0.167 4.127 3.960 -0.000 0.000 0.235 315 G HA3 0.167 4.127 3.960 -0.000 0.000 0.235 315 G C 0.153 175.032 174.900 -0.035 0.000 1.179 315 G CA 0.508 45.572 45.100 -0.061 0.000 0.944 315 G HN 1.900 nan 8.290 nan 0.000 0.580 316 V N 2.836 122.741 119.914 -0.014 0.000 2.572 316 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 316 V C 0.378 176.418 176.094 -0.090 0.000 1.039 316 V CA -0.300 61.969 62.300 -0.051 0.000 1.055 316 V CB 1.091 32.879 31.823 -0.059 0.000 0.969 316 V HN 0.612 nan 8.190 nan 0.000 0.482 317 N N 3.003 121.652 118.700 -0.084 0.000 2.487 317 N HA 0.463 5.203 4.740 -0.000 0.000 0.292 317 N C 0.416 175.860 175.510 -0.110 0.000 1.108 317 N CA -0.018 52.974 53.050 -0.097 0.000 0.956 317 N CB 1.789 40.224 38.487 -0.087 0.000 1.176 317 N HN 0.773 nan 8.380 nan 0.000 0.484 318 G N -0.328 108.402 108.800 -0.116 0.000 2.570 318 G HA2 0.436 4.396 3.960 -0.000 0.000 0.276 318 G HA3 0.436 4.396 3.960 -0.000 0.000 0.276 318 G C -0.210 174.609 174.900 -0.136 0.000 1.346 318 G CA -0.384 44.658 45.100 -0.096 0.000 1.034 318 G HN 0.651 nan 8.290 nan 0.000 0.512 319 A N -0.678 122.061 122.820 -0.136 0.000 2.498 319 A HA 0.431 4.751 4.320 -0.000 0.000 0.239 319 A C 0.974 178.329 177.584 -0.381 0.000 1.068 319 A CA 0.103 52.024 52.037 -0.193 0.000 0.766 319 A CB 0.161 19.076 19.000 -0.141 0.000 1.003 319 A HN 0.608 nan 8.150 nan 0.000 0.497 320 S N 1.787 117.221 115.700 -0.444 0.000 4.069 320 S HA 0.271 4.740 4.470 -0.000 0.000 0.192 320 S C -0.012 174.046 174.600 -0.902 0.000 1.441 320 S CA 0.171 57.855 58.200 -0.859 0.000 0.994 320 S CB -1.049 61.891 63.200 -0.434 0.000 1.456 320 S HN 0.754 nan 8.310 nan 0.000 0.458 321 E N -0.141 119.546 120.200 -0.854 0.000 2.390 321 E HA 0.228 4.578 4.350 -0.000 0.000 0.280 321 E C -1.616 174.857 176.600 -0.212 0.000 0.992 321 E CA -0.991 55.201 56.400 -0.347 0.000 0.790 321 E CB 0.462 30.095 29.700 -0.112 0.000 1.248 321 E HN 0.110 nan 8.360 nan 0.000 0.447 322 Y N 1.174 121.555 120.300 0.136 0.000 2.544 322 Y HA 0.203 4.753 4.550 -0.000 0.000 0.330 322 Y C 0.193 176.119 175.900 0.044 0.000 1.136 322 Y CA 0.780 58.954 58.100 0.123 0.000 1.417 322 Y CB 1.115 39.652 38.460 0.128 0.000 1.229 322 Y HN 0.376 nan 8.280 nan 0.000 0.532 323 T N 3.000 117.658 114.554 0.173 0.000 2.840 323 T HA 0.566 4.916 4.350 -0.000 0.000 0.287 323 T C -0.300 174.463 174.700 0.105 0.000 0.991 323 T CA -0.838 61.322 62.100 0.101 0.000 0.964 323 T CB 1.149 70.047 68.868 0.049 0.000 0.954 323 T HN 0.665 nan 8.240 nan 0.000 0.438 324 A N 3.848 126.716 122.820 0.080 0.000 2.923 324 A HA 0.414 4.734 4.320 -0.000 0.000 0.306 324 A C 0.791 178.407 177.584 0.053 0.000 1.542 324 A CA -0.709 51.362 52.037 0.057 0.000 1.225 324 A CB -0.666 18.357 19.000 0.038 0.000 1.147 324 A HN 0.760 nan 8.150 nan 0.000 0.542 325 N N 0.111 118.853 118.700 0.070 0.000 2.365 325 N HA -0.010 4.730 4.740 -0.000 0.000 0.257 325 N C 0.329 175.903 175.510 0.107 0.000 1.287 325 N CA 0.369 53.478 53.050 0.098 0.000 0.882 325 N CB -0.273 38.298 38.487 0.140 0.000 1.250 325 N HN 0.269 nan 8.380 nan 0.000 0.507 326 T N -4.255 110.293 114.554 -0.009 0.000 3.134 326 T HA 0.404 4.754 4.350 -0.000 0.000 0.260 326 T C 1.190 175.769 174.700 -0.201 0.000 1.027 326 T CA 0.115 62.081 62.100 -0.224 0.000 0.913 326 T CB -0.447 68.206 68.868 -0.358 0.000 1.046 326 T HN 0.414 nan 8.240 nan 0.000 0.553 327 G N 0.594 109.361 108.800 -0.056 0.000 2.147 327 G HA2 0.167 4.127 3.960 -0.000 0.000 0.244 327 G HA3 0.167 4.127 3.960 -0.000 0.000 0.244 327 G C 0.937 175.816 174.900 -0.034 0.000 1.005 327 G CA 0.106 45.189 45.100 -0.028 0.000 0.713 327 G HN 1.845 nan 8.290 nan 0.000 0.515 328 G N -1.190 107.586 108.800 -0.040 0.000 2.132 328 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.228 328 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.228 328 G C 0.460 175.333 174.900 -0.044 0.000 1.000 328 G CA 0.724 45.806 45.100 -0.030 0.000 0.693 328 G HN 1.166 nan 8.290 nan 0.000 0.515 329 R N -0.023 120.430 120.500 -0.078 0.000 2.700 329 R HA 0.509 4.849 4.340 -0.000 0.000 0.377 329 R C 1.004 177.258 176.300 -0.078 0.000 1.130 329 R CA 0.296 56.346 56.100 -0.083 0.000 1.055 329 R CB 0.644 30.871 30.300 -0.122 0.000 1.387 329 R HN 1.480 nan 8.270 nan 0.000 0.580 330 G N 0.249 109.017 108.800 -0.054 0.000 2.525 330 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.685 330 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.685 330 G C -0.827 174.071 174.900 -0.003 0.000 1.290 330 G CA -0.946 44.134 45.100 -0.033 0.000 0.915 330 G HN 0.100 nan 8.290 nan 0.000 0.548 331 S N -1.353 114.373 115.700 0.044 0.000 2.607 331 S HA 0.851 5.321 4.470 -0.000 0.000 0.303 331 S C 0.244 174.978 174.600 0.224 0.000 1.086 331 S CA -0.040 58.242 58.200 0.136 0.000 0.995 331 S CB 1.760 65.071 63.200 0.186 0.000 1.084 331 S HN 1.950 nan 8.310 nan 0.000 0.507 332 V N 0.577 120.617 119.914 0.210 0.000 2.769 332 V HA 0.732 4.852 4.120 -0.000 0.000 0.312 332 V C -1.534 174.608 176.094 0.079 0.000 1.061 332 V CA -0.785 61.606 62.300 0.152 0.000 0.931 332 V CB 1.421 33.291 31.823 0.079 0.000 1.010 332 V HN 0.890 nan 8.190 nan 0.000 0.433 333 Y N 3.754 123.948 120.300 -0.177 0.000 2.361 333 Y HA 0.632 5.182 4.550 -0.000 0.000 0.337 333 Y C 0.657 176.426 175.900 -0.219 0.000 0.965 333 Y CA -0.040 57.844 58.100 -0.359 0.000 1.091 333 Y CB 1.633 39.620 38.460 -0.789 0.000 1.182 333 Y HN 1.671 nan 8.280 nan 0.000 0.450 334 A N 4.096 126.675 122.820 -0.401 0.000 2.745 334 A HA -0.309 4.011 4.320 -0.000 0.000 0.296 334 A C 0.137 177.652 177.584 -0.115 0.000 1.500 334 A CA 1.106 53.005 52.037 -0.230 0.000 0.766 334 A CB -2.117 16.825 19.000 -0.097 0.000 1.030 334 A HN 0.776 nan 8.150 nan 0.000 0.489 335 Q N 0.500 120.230 119.800 -0.117 0.000 2.244 335 Q HA 0.372 4.712 4.340 -0.000 0.000 0.278 335 Q C -1.795 174.145 176.000 -0.100 0.000 1.093 335 Q CA -1.021 54.720 55.803 -0.103 0.000 0.916 335 Q CB 0.457 29.146 28.738 -0.082 0.000 1.159 335 Q HN 0.595 nan 8.270 nan 0.000 0.384 336 P HA 0.095 nan 4.420 nan 0.000 0.274 336 P C -0.973 176.326 177.300 -0.003 0.000 1.231 336 P CA -0.246 62.841 63.100 -0.020 0.000 0.790 336 P CB 0.658 32.385 31.700 0.045 0.000 0.951 337 A N 1.970 124.749 122.820 -0.068 0.000 2.507 337 A HA 0.396 4.716 4.320 -0.000 0.000 0.235 337 A C 0.575 178.022 177.584 -0.229 0.000 1.070 337 A CA 0.216 52.146 52.037 -0.178 0.000 0.768 337 A CB -0.591 18.315 19.000 -0.157 0.000 1.011 337 A HN 0.644 nan 8.150 nan 0.000 0.502 338 A N 1.285 123.792 122.820 -0.522 0.000 2.301 338 A HA 0.647 4.967 4.320 -0.000 0.000 0.312 338 A C 0.723 177.884 177.584 -0.705 0.000 1.182 338 A CA 0.059 51.495 52.037 -1.001 0.000 0.826 338 A CB 0.119 18.276 19.000 -1.405 0.000 1.134 338 A HN 2.251 nan 8.150 nan 0.000 0.501 339 A N 1.901 124.146 122.820 -0.958 0.000 2.520 339 A HA 0.490 4.809 4.320 -0.000 0.000 0.235 339 A C -0.181 176.621 177.584 -1.304 0.000 1.065 339 A CA 0.395 51.499 52.037 -1.556 0.000 0.764 339 A CB -0.216 17.544 19.000 -2.067 0.000 1.002 339 A HN 0.862 nan 8.150 nan 0.000 0.502 340 L N 1.632 121.925 121.223 -1.551 0.000 2.385 340 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 340 L C -1.243 174.990 176.870 -1.061 0.000 0.990 340 L CA -0.282 53.788 54.840 -1.282 0.000 0.821 340 L CB 1.748 42.869 42.059 -1.564 0.000 1.279 340 L HN 0.654 nan 8.230 nan 0.000 0.412 341 F N 0.765 120.445 119.950 -0.448 0.000 2.532 341 F HA 0.713 5.240 4.527 -0.000 0.000 0.321 341 F C 0.975 176.375 175.800 -0.668 0.000 1.089 341 F CA -0.401 57.163 58.000 -0.726 0.000 0.926 341 F CB 2.032 40.075 39.000 -1.596 0.000 1.168 341 F HN 0.591 nan 8.300 nan 0.000 0.459 342 G N 0.622 109.204 108.800 -0.362 0.000 2.259 342 G HA2 0.269 4.229 3.960 -0.000 0.000 0.217 342 G HA3 0.269 4.229 3.960 -0.000 0.000 0.217 342 G C 0.516 175.090 174.900 -0.543 0.000 1.001 342 G CA 0.004 45.004 45.100 -0.167 0.000 0.627 342 G HN 1.914 nan 8.290 nan 0.000 0.501 343 G N -0.579 107.312 108.800 -1.514 0.000 2.795 343 G HA2 0.458 4.417 3.960 -0.000 0.000 0.664 343 G HA3 0.458 4.417 3.960 -0.000 0.000 0.664 343 G C 0.094 174.106 174.900 -1.480 0.000 1.381 343 G CA 0.887 44.822 45.100 -1.942 0.000 0.853 343 G HN 2.325 nan 8.290 nan 0.000 0.545 344 A N -1.158 120.979 122.820 -1.138 0.000 2.475 344 A HA 0.797 5.117 4.320 -0.000 0.000 0.281 344 A C 0.600 177.910 177.584 -0.455 0.000 1.263 344 A CA 0.417 52.048 52.037 -0.678 0.000 0.776 344 A CB 0.181 18.786 19.000 -0.658 0.000 1.347 344 A HN 2.264 nan 8.150 nan 0.000 0.443 345 W N 0.832 122.006 121.300 -0.209 0.000 2.364 345 W HA -0.157 4.503 4.660 -0.000 0.000 0.281 345 W C 0.918 177.361 176.519 -0.126 0.000 1.219 345 W CA 1.642 58.892 57.345 -0.158 0.000 1.220 345 W CB -0.443 28.972 29.460 -0.075 0.000 1.127 345 W HN 0.655 nan 8.180 nan 0.000 0.556 346 N N 0.919 119.312 118.700 -0.512 0.000 2.314 346 N HA 0.132 4.872 4.740 -0.000 0.000 0.200 346 N C 1.350 176.706 175.510 -0.257 0.000 1.135 346 N CA 0.710 53.578 53.050 -0.303 0.000 0.835 346 N CB -0.699 37.516 38.487 -0.454 0.000 0.989 346 N HN 0.346 nan 8.380 nan 0.000 0.478 347 G N -0.465 108.177 108.800 -0.265 0.000 2.880 347 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.209 347 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.209 347 G C 0.750 175.576 174.900 -0.122 0.000 1.157 347 G CA 0.621 45.587 45.100 -0.223 0.000 0.779 347 G HN 0.499 nan 8.290 nan 0.000 0.539 348 T N 0.732 115.240 114.554 -0.075 0.000 9.189 348 T HA -0.431 3.919 4.350 -0.000 0.000 0.277 348 T C 2.313 177.000 174.700 -0.021 0.000 1.568 348 T CA 3.985 66.069 62.100 -0.027 0.000 1.600 348 T CB -1.432 67.424 68.868 -0.020 0.000 1.891 348 T HN 1.046 nan 8.240 nan 0.000 0.389 349 S N 1.358 117.050 115.700 -0.012 0.000 2.555 349 S HA 0.140 4.610 4.470 -0.000 0.000 0.230 349 S C 2.179 176.776 174.600 -0.005 0.000 0.978 349 S CA 1.392 59.591 58.200 -0.002 0.000 0.934 349 S CB -0.562 62.640 63.200 0.003 0.000 0.766 349 S HN 0.625 nan 8.310 nan 0.000 0.533 350 L N 1.029 122.237 121.223 -0.025 0.000 2.313 350 L HA 0.118 4.458 4.340 -0.000 0.000 0.214 350 L C 1.201 178.045 176.870 -0.043 0.000 1.119 350 L CA 0.095 54.926 54.840 -0.016 0.000 0.809 350 L CB -0.678 41.374 42.059 -0.012 0.000 0.933 350 L HN 0.189 nan 8.230 nan 0.000 0.449 351 S N -0.472 115.169 115.700 -0.098 0.000 2.593 351 S HA 0.609 5.078 4.470 -0.000 0.000 0.269 351 S C 0.425 175.012 174.600 -0.023 0.000 1.334 351 S CA 0.138 58.248 58.200 -0.150 0.000 1.015 351 S CB 1.408 64.490 63.200 -0.198 0.000 0.912 351 S HN 0.437 nan 8.310 nan 0.000 0.541 352 G N 0.279 109.090 108.800 0.017 0.000 2.341 352 G HA2 0.231 4.191 3.960 -0.000 0.000 0.293 352 G HA3 0.231 4.191 3.960 -0.000 0.000 0.293 352 G C 0.349 175.379 174.900 0.216 0.000 1.298 352 G CA -0.083 45.079 45.100 0.103 0.000 0.868 352 G HN 0.779 nan 8.290 nan 0.000 0.540 353 S N -1.137 114.684 115.700 0.201 0.000 2.507 353 S HA 0.016 4.485 4.470 -0.000 0.000 0.235 353 S C 1.512 176.366 174.600 0.423 0.000 0.988 353 S CA 1.261 59.611 58.200 0.250 0.000 0.944 353 S CB -0.018 63.250 63.200 0.114 0.000 0.762 353 S HN 0.570 nan 8.310 nan 0.000 0.526 354 R N 0.611 121.337 120.500 0.376 0.000 2.535 354 R HA 0.450 4.790 4.340 -0.000 0.000 0.323 354 R C 0.189 176.765 176.300 0.459 0.000 0.979 354 R CA 0.209 56.601 56.100 0.487 0.000 1.120 354 R CB 0.620 31.119 30.300 0.332 0.000 1.306 354 R HN 0.386 nan 8.270 nan 0.000 0.540 355 A N 1.620 124.626 122.820 0.310 0.000 2.520 355 A HA 0.521 4.841 4.320 -0.000 0.000 0.245 355 A C 0.013 177.756 177.584 0.265 0.000 1.072 355 A CA 0.271 52.441 52.037 0.221 0.000 0.761 355 A CB 0.194 19.212 19.000 0.030 0.000 1.004 355 A HN 0.312 nan 8.150 nan 0.000 0.499 356 A N 2.384 125.360 122.820 0.259 0.000 2.465 356 A HA 0.584 4.904 4.320 -0.000 0.000 0.292 356 A C -1.194 176.285 177.584 -0.175 0.000 1.041 356 A CA -0.408 51.612 52.037 -0.028 0.000 0.718 356 A CB 1.070 20.040 19.000 -0.051 0.000 1.266 356 A HN 1.697 nan 8.150 nan 0.000 0.403 357 L N 1.846 122.655 121.223 -0.689 0.000 2.325 357 L HA 0.870 5.210 4.340 -0.000 0.000 0.281 357 L C -1.522 174.875 176.870 -0.788 0.000 1.004 357 L CA -0.244 54.175 54.840 -0.701 0.000 0.823 357 L CB 0.959 42.259 42.059 -1.264 0.000 1.236 357 L HN 0.683 nan 8.230 nan 0.000 0.415 358 W N 5.022 126.123 121.300 -0.332 0.000 1.710 358 W HA 0.287 4.947 4.660 -0.000 0.000 0.326 358 W C 0.303 176.716 176.519 -0.176 0.000 0.801 358 W CA -0.304 56.871 57.345 -0.284 0.000 2.715 358 W CB -0.014 29.321 29.460 -0.208 0.000 1.934 358 W HN 0.690 nan 8.180 nan 0.000 0.609 359 Y N -0.007 120.178 120.300 -0.193 0.000 2.500 359 Y HA 0.334 4.883 4.550 -0.000 0.000 0.284 359 Y C 0.938 176.699 175.900 -0.231 0.000 1.118 359 Y CA 0.462 58.475 58.100 -0.146 0.000 1.241 359 Y CB 0.268 38.651 38.460 -0.127 0.000 1.171 359 Y HN -0.281 nan 8.280 nan 0.000 0.540 360 S N 1.907 117.443 115.700 -0.273 0.000 2.465 360 S HA 0.448 4.918 4.470 -0.000 0.000 0.279 360 S C 0.336 174.435 174.600 -0.836 0.000 1.201 360 S CA -0.300 57.545 58.200 -0.592 0.000 1.053 360 S CB 0.759 63.868 63.200 -0.151 0.000 0.953 360 S HN 0.565 nan 8.310 nan 0.000 0.488 361 G N 3.352 111.178 108.800 -1.623 0.000 2.594 361 G HA2 0.275 4.235 3.960 -0.000 0.000 0.243 361 G HA3 0.275 4.235 3.960 -0.000 0.000 0.243 361 G C -1.471 173.131 174.900 -0.495 0.000 1.229 361 G CA -1.264 43.321 45.100 -0.858 0.000 0.843 361 G HN 0.438 nan 8.290 nan 0.000 0.578 362 P HA -0.092 nan 4.420 nan 0.000 0.228 362 P C 1.601 178.702 177.300 -0.333 0.000 1.151 362 P CA 1.371 64.085 63.100 -0.644 0.000 0.770 362 P CB 0.207 31.314 31.700 -0.989 0.000 0.786 363 S N -2.273 113.473 115.700 0.078 0.000 2.558 363 S HA 0.045 4.515 4.470 -0.000 0.000 0.217 363 S C 0.674 175.576 174.600 0.502 0.000 0.975 363 S CA -0.364 58.045 58.200 0.349 0.000 0.912 363 S CB -0.861 62.571 63.200 0.386 0.000 0.776 363 S HN -0.187 nan 8.310 nan 0.000 0.526 364 F N 2.629 122.751 119.950 0.286 0.000 2.450 364 F HA 0.643 5.170 4.527 -0.000 0.000 0.339 364 F C 0.896 176.991 175.800 0.493 0.000 1.146 364 F CA -1.536 56.703 58.000 0.398 0.000 1.267 364 F CB 0.954 40.323 39.000 0.615 0.000 1.178 364 F HN 0.111 nan 8.300 nan 0.000 0.585 365 S N 2.520 118.425 115.700 0.342 0.000 2.668 365 S HA 0.741 5.211 4.470 -0.000 0.000 0.277 365 S C -1.452 172.899 174.600 -0.416 0.000 1.170 365 S CA -0.350 57.948 58.200 0.164 0.000 0.994 365 S CB 0.067 63.308 63.200 0.069 0.000 1.051 365 S HN 0.350 nan 8.310 nan 0.000 0.484 366 F N 1.720 121.493 119.950 -0.296 0.000 2.631 366 F HA 0.618 5.145 4.527 -0.000 0.000 0.308 366 F C 0.969 176.319 175.800 -0.750 0.000 1.097 366 F CA -0.675 56.827 58.000 -0.831 0.000 0.952 366 F CB 1.667 39.597 39.000 -1.785 0.000 1.307 366 F HN 0.637 nan 8.300 nan 0.000 0.450 367 A N 1.000 123.500 122.820 -0.534 0.000 2.172 367 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 367 A C 1.022 178.599 177.584 -0.012 0.000 1.154 367 A CA 1.257 53.203 52.037 -0.153 0.000 0.701 367 A CB -1.026 18.018 19.000 0.074 0.000 0.789 367 A HN 0.605 nan 8.150 nan 0.000 0.465 368 F N -3.614 116.335 119.950 -0.001 0.000 2.639 368 F HA 0.563 5.090 4.527 -0.000 0.000 0.302 368 F C -0.540 175.379 175.800 0.198 0.000 1.097 368 F CA -1.848 56.114 58.000 -0.065 0.000 1.294 368 F CB -0.234 38.433 39.000 -0.556 0.000 1.027 368 F HN -0.034 nan 8.300 nan 0.000 0.550 369 F N 1.640 121.571 119.950 -0.031 0.000 2.402 369 F HA 0.799 5.326 4.527 -0.000 0.000 0.355 369 F C 0.624 176.257 175.800 -0.278 0.000 1.123 369 F CA -2.052 55.801 58.000 -0.244 0.000 1.021 369 F CB 1.144 39.812 39.000 -0.553 0.000 1.160 369 F HN 0.114 nan 8.300 nan 0.000 0.451 370 G N 0.915 109.601 108.800 -0.190 0.000 3.259 370 G HA2 0.854 4.813 3.960 -0.000 0.000 0.178 370 G HA3 0.854 4.813 3.960 -0.000 0.000 0.178 370 G C -1.620 172.903 174.900 -0.627 0.000 1.129 370 G CA -0.422 44.398 45.100 -0.467 0.000 0.816 370 G HN 0.836 nan 8.290 nan 0.000 0.634 371 A N -0.979 121.652 122.820 -0.316 0.000 2.604 371 A HA 0.821 5.141 4.320 -0.000 0.000 0.295 371 A C -0.997 176.621 177.584 0.057 0.000 1.067 371 A CA -0.500 51.463 52.037 -0.123 0.000 0.683 371 A CB 1.853 20.805 19.000 -0.079 0.000 1.281 371 A HN 0.778 nan 8.150 nan 0.000 0.407 372 R N 0.739 121.303 120.500 0.107 0.000 2.686 372 R HA 0.618 4.958 4.340 -0.000 0.000 0.283 372 R C -0.080 176.307 176.300 0.144 0.000 0.978 372 R CA -0.148 56.038 56.100 0.145 0.000 0.897 372 R CB 2.051 32.467 30.300 0.193 0.000 1.192 372 R HN 1.191 nan 8.270 nan 0.000 0.457 373 G N 1.906 110.783 108.800 0.128 0.000 2.400 373 G HA2 0.502 4.462 3.960 -0.000 0.000 0.301 373 G HA3 0.502 4.462 3.960 -0.000 0.000 0.301 373 G C -0.573 174.423 174.900 0.161 0.000 1.154 373 G CA -0.380 44.794 45.100 0.124 0.000 0.852 373 G HN 0.511 nan 8.290 nan 0.000 0.511 374 V N -1.480 118.535 119.914 0.169 0.000 3.102 374 V HA 0.887 5.007 4.120 -0.000 0.000 0.312 374 V C 0.056 176.267 176.094 0.195 0.000 1.135 374 V CA -0.768 61.669 62.300 0.229 0.000 1.022 374 V CB 1.092 33.057 31.823 0.237 0.000 1.056 374 V HN 1.610 nan 8.190 nan 0.000 0.436 375 C N -0.315 119.142 119.300 0.262 0.000 3.320 375 C HA 0.699 5.159 4.460 -0.000 0.000 0.335 375 C C -0.666 174.497 174.990 0.288 0.000 1.430 375 C CA -0.499 58.641 59.018 0.204 0.000 1.271 375 C CB 0.935 28.753 27.740 0.131 0.000 1.609 375 C HN 0.967 nan 8.230 nan 0.000 0.457 376 D N 0.264 120.794 120.400 0.216 0.000 2.360 376 D HA 0.258 4.898 4.640 -0.000 0.000 0.242 376 D C -0.201 176.331 176.300 0.388 0.000 1.184 376 D CA 0.419 54.573 54.000 0.258 0.000 0.930 376 D CB 0.216 41.106 40.800 0.151 0.000 1.161 376 D HN 0.748 nan 8.370 nan 0.000 0.447 377 H N 0.429 119.665 119.070 0.278 0.000 2.502 377 H HA 0.409 4.965 4.556 -0.000 0.000 0.327 377 H C -1.061 174.340 175.328 0.121 0.000 1.099 377 H CA -0.947 55.286 56.048 0.310 0.000 1.323 377 H CB 0.961 30.806 29.762 0.139 0.000 1.450 377 H HN 0.087 nan 8.280 nan 0.000 0.502 378 L N 7.186 128.376 121.223 -0.054 0.000 2.319 378 L HA 0.398 4.737 4.340 -0.000 0.000 0.281 378 L C -1.366 175.316 176.870 -0.313 0.000 1.005 378 L CA -0.395 54.344 54.840 -0.167 0.000 0.828 378 L CB 0.918 42.950 42.059 -0.045 0.000 1.227 378 L HN 0.552 nan 8.230 nan 0.000 0.415 379 I N 6.306 126.700 120.570 -0.292 0.000 2.389 379 I HA 0.392 4.561 4.170 -0.000 0.000 0.288 379 I C -0.429 175.694 176.117 0.009 0.000 0.999 379 I CA -0.496 60.739 61.300 -0.109 0.000 1.129 379 I CB 1.421 39.367 38.000 -0.088 0.000 1.288 379 I HN 0.520 nan 8.210 nan 0.000 0.444 380 L N 0.000 121.274 121.223 0.085 0.000 2.949 380 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 380 L CA 0.000 54.891 54.840 0.085 0.000 0.813 380 L CB 0.000 42.120 42.059 0.101 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502