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 1oil_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADNYAATRYP IILVHGLTGT DKYAGVLEYW YGIQEDLQQR GATVYVANLS DATA SEQUENCE GFQSDDGPNG RGEQLLAYVK TVLAATGATK VNLVGHSQGG LTSRYVAAVA DATA SEQUENCE PDLVASVTTI GTPHRGSEFA DFVQGVLAYD PTGLSSTVIA AFVNVFGILT DATA SEQUENCE SSSNNTNQDA LAALKTLTTA QAATYNQNYP SAGLGAPGSc QTGAPTETVG DATA SEQUENCE GNTHLLYSWA GTAIQPTISV FGVTGATDTS TIPLVDPANA LDPSTLALFG DATA SEQUENCE TGTVMVNRGS GQNDGVVSKc SALYGQVLST SYKWNHLDEI NQLLGVRGAN DATA SEQUENCE AEDPVAVIRT HANRLKLAGV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.060 52.037 0.039 0.000 0.836 1 A CB 0.000 19.077 19.000 0.129 0.000 0.831 2 D N 1.246 121.671 120.400 0.041 0.000 2.340 2 D HA 0.009 4.649 4.640 0.000 0.000 0.220 2 D C 1.311 177.642 176.300 0.052 0.000 1.039 2 D CA 1.296 55.318 54.000 0.037 0.000 0.866 2 D CB 0.360 41.168 40.800 0.014 0.000 0.913 2 D HN 0.581 nan 8.370 nan 0.000 0.523 3 N N -0.782 117.960 118.700 0.071 0.000 2.177 3 N HA -0.106 4.634 4.740 0.000 0.000 0.218 3 N C 1.197 176.752 175.510 0.075 0.000 1.182 3 N CA -0.294 52.787 53.050 0.050 0.000 0.882 3 N CB -0.678 37.822 38.487 0.022 0.000 1.052 3 N HN 0.177 nan 8.380 nan 0.000 0.519 4 Y N 1.839 122.129 120.300 -0.016 0.000 2.241 4 Y HA -0.049 4.501 4.550 0.000 0.000 0.286 4 Y C 1.873 177.763 175.900 -0.017 0.000 1.166 4 Y CA 2.126 60.217 58.100 -0.014 0.000 1.203 4 Y CB -0.053 38.401 38.460 -0.010 0.000 0.977 4 Y HN 0.243 nan 8.280 nan 0.000 0.529 5 A N -0.438 122.424 122.820 0.069 0.000 2.500 5 A HA 0.616 4.936 4.320 0.000 0.000 0.267 5 A C 1.011 178.570 177.584 -0.042 0.000 1.290 5 A CA 0.192 52.216 52.037 -0.022 0.000 0.928 5 A CB -0.775 18.271 19.000 0.077 0.000 1.066 5 A HN 0.378 nan 8.150 nan 0.000 0.516 6 A N 1.825 124.620 122.820 -0.042 0.000 2.981 6 A HA 0.471 4.791 4.320 0.000 0.000 0.280 6 A C 0.968 178.511 177.584 -0.069 0.000 1.743 6 A CA 0.326 52.337 52.037 -0.043 0.000 1.430 6 A CB -1.454 17.528 19.000 -0.030 0.000 1.085 6 A HN 0.582 nan 8.150 nan 0.000 0.597 7 T N -1.329 113.184 114.554 -0.068 0.000 2.856 7 T HA 0.191 4.541 4.350 0.000 0.000 0.306 7 T C 1.240 175.874 174.700 -0.110 0.000 1.062 7 T CA -0.169 61.883 62.100 -0.080 0.000 1.083 7 T CB 1.004 69.847 68.868 -0.041 0.000 0.984 7 T HN 0.632 nan 8.240 nan 0.000 0.542 8 R N 0.248 120.629 120.500 -0.198 0.000 2.073 8 R HA -0.046 4.295 4.340 0.000 0.000 0.234 8 R C -0.187 175.865 176.300 -0.413 0.000 1.134 8 R CA 1.000 56.876 56.100 -0.373 0.000 0.952 8 R CB -0.185 29.744 30.300 -0.618 0.000 0.850 8 R HN 0.713 nan 8.270 nan 0.000 0.433 9 Y N 1.355 121.660 120.300 0.007 0.000 2.334 9 Y HA 0.369 4.919 4.550 0.000 0.000 0.328 9 Y C -1.934 173.980 175.900 0.022 0.000 1.130 9 Y CA -3.645 54.463 58.100 0.014 0.000 1.163 9 Y CB 0.755 39.223 38.460 0.014 0.000 1.207 9 Y HN 0.139 nan 8.280 nan 0.000 0.471 10 P HA 0.052 nan 4.420 nan 0.000 0.268 10 P C -0.457 176.929 177.300 0.144 0.000 1.208 10 P CA 0.382 63.584 63.100 0.170 0.000 0.777 10 P CB 1.066 32.906 31.700 0.233 0.000 0.875 11 I N 3.009 123.644 120.570 0.108 0.000 2.336 11 I HA 0.283 4.453 4.170 0.000 0.000 0.292 11 I C 0.430 176.587 176.117 0.067 0.000 0.991 11 I CA -0.716 60.619 61.300 0.059 0.000 1.227 11 I CB 0.892 38.893 38.000 0.003 0.000 1.366 11 I HN 0.073 nan 8.210 nan 0.000 0.466 12 I N 7.426 128.022 120.570 0.044 0.000 2.355 12 I HA 0.345 4.515 4.170 0.000 0.000 0.288 12 I C -0.056 176.003 176.117 -0.096 0.000 0.999 12 I CA -0.490 60.842 61.300 0.054 0.000 1.163 12 I CB 1.356 39.417 38.000 0.102 0.000 1.316 12 I HN 0.386 nan 8.210 nan 0.000 0.454 13 L N 6.644 127.718 121.223 -0.247 0.000 2.305 13 L HA 0.445 4.785 4.340 0.000 0.000 0.281 13 L C -0.225 176.488 176.870 -0.260 0.000 1.085 13 L CA -0.671 53.808 54.840 -0.602 0.000 0.813 13 L CB 1.364 42.636 42.059 -1.312 0.000 1.157 13 L HN 0.238 nan 8.230 nan 0.000 0.436 14 V N 2.938 122.830 119.914 -0.037 0.000 2.350 14 V HA 0.228 4.349 4.120 0.000 0.000 0.285 14 V C 0.217 176.430 176.094 0.197 0.000 1.014 14 V CA -0.821 61.488 62.300 0.014 0.000 0.831 14 V CB 0.899 32.688 31.823 -0.057 0.000 1.000 14 V HN 0.738 nan 8.190 nan 0.000 0.433 15 H N 3.010 122.099 119.070 0.032 0.000 2.671 15 H HA 0.603 5.159 4.556 0.000 0.000 0.372 15 H C 0.387 175.549 175.328 -0.276 0.000 1.227 15 H CA 0.083 55.839 56.048 -0.488 0.000 1.426 15 H CB 1.667 30.690 29.762 -1.231 0.000 1.480 15 H HN 0.623 nan 8.280 nan 0.000 0.611 16 G N 0.739 109.547 108.800 0.013 0.000 2.890 16 G HA2 0.325 4.285 3.960 0.000 0.000 0.189 16 G HA3 0.325 4.285 3.960 0.000 0.000 0.189 16 G C -0.431 174.527 174.900 0.098 0.000 1.342 16 G CA -1.047 44.075 45.100 0.037 0.000 1.026 16 G HN 0.613 nan 8.290 nan 0.000 0.579 17 L N 0.660 121.892 121.223 0.016 0.000 2.514 17 L HA 0.220 4.561 4.340 0.000 0.000 0.280 17 L C 1.916 178.717 176.870 -0.114 0.000 1.223 17 L CA 2.124 56.907 54.840 -0.095 0.000 0.864 17 L CB 0.475 42.511 42.059 -0.040 0.000 1.118 17 L HN 1.333 nan 8.230 nan 0.000 0.494 18 T N -0.199 114.018 114.554 -0.562 0.000 8.985 18 T HA -0.206 4.144 4.350 0.000 0.000 0.339 18 T C 0.764 175.399 174.700 -0.108 0.000 1.929 18 T CA 0.861 62.685 62.100 -0.460 0.000 2.929 18 T CB -2.508 66.467 68.868 0.179 0.000 2.454 18 T HN 1.253 nan 8.240 nan 0.000 1.140 19 G N 0.046 108.752 108.800 -0.157 0.000 2.611 19 G HA2 0.526 4.486 3.960 0.000 0.000 0.273 19 G HA3 0.526 4.486 3.960 0.000 0.000 0.273 19 G C -0.045 174.138 174.900 -1.194 0.000 1.305 19 G CA 0.567 45.342 45.100 -0.542 0.000 1.010 19 G HN 1.516 nan 8.290 nan 0.000 0.509 20 T N -2.830 110.860 114.554 -1.439 0.000 2.652 20 T HA 0.258 4.608 4.350 0.000 0.000 0.303 20 T C 0.348 174.688 174.700 -0.600 0.000 1.738 20 T CA 0.624 62.147 62.100 -0.962 0.000 0.969 20 T CB 0.773 69.286 68.868 -0.592 0.000 1.778 20 T HN 0.527 nan 8.240 nan 0.000 0.494 21 D N 0.880 121.122 120.400 -0.263 0.000 2.103 21 D HA 0.084 4.724 4.640 0.000 0.000 0.199 21 D C 0.226 176.497 176.300 -0.049 0.000 0.978 21 D CA 1.276 55.232 54.000 -0.075 0.000 0.829 21 D CB 0.084 40.868 40.800 -0.027 0.000 0.981 21 D HN 0.419 nan 8.370 nan 0.000 0.464 22 K N 0.082 120.416 120.400 -0.110 0.000 2.545 22 K HA 0.169 4.489 4.320 0.000 0.000 0.252 22 K C -1.215 175.340 176.600 -0.076 0.000 0.948 22 K CA -0.771 55.499 56.287 -0.027 0.000 0.827 22 K CB 1.554 34.064 32.500 0.017 0.000 1.128 22 K HN 0.022 nan 8.250 nan 0.000 0.429 23 Y N 1.196 121.502 120.300 0.011 0.000 2.729 23 Y HA -0.080 4.471 4.550 0.000 0.000 0.331 23 Y C 1.295 177.172 175.900 -0.038 0.000 1.208 23 Y CA 1.204 59.286 58.100 -0.029 0.000 1.521 23 Y CB 0.283 38.734 38.460 -0.014 0.000 1.233 23 Y HN 0.882 nan 8.280 nan 0.000 0.539 24 A N 3.195 126.054 122.820 0.065 0.000 2.799 24 A HA -0.166 4.154 4.320 0.000 0.000 0.287 24 A C 1.764 179.359 177.584 0.019 0.000 1.484 24 A CA 1.199 53.246 52.037 0.018 0.000 0.813 24 A CB -2.065 16.949 19.000 0.024 0.000 1.009 24 A HN 2.078 nan 8.150 nan 0.000 0.545 25 G N -4.194 104.610 108.800 0.008 0.000 2.186 25 G HA2 -0.197 3.764 3.960 0.000 0.000 0.266 25 G HA3 -0.197 3.764 3.960 0.000 0.000 0.266 25 G C 0.999 175.920 174.900 0.034 0.000 0.982 25 G CA 1.285 46.391 45.100 0.011 0.000 0.670 25 G HN 1.626 nan 8.290 nan 0.000 0.533 26 V N -0.630 119.321 119.914 0.061 0.000 3.058 26 V HA 0.412 4.532 4.120 0.000 0.000 0.233 26 V C 1.125 177.285 176.094 0.111 0.000 1.255 26 V CA 0.611 62.954 62.300 0.072 0.000 1.267 26 V CB 0.473 32.331 31.823 0.058 0.000 1.049 26 V HN 0.325 nan 8.190 nan 0.000 0.486 27 L N 2.527 123.846 121.223 0.161 0.000 2.261 27 L HA 0.410 4.750 4.340 0.000 0.000 0.289 27 L C 0.000 177.046 176.870 0.292 0.000 1.059 27 L CA 0.212 55.184 54.840 0.221 0.000 0.816 27 L CB 0.779 42.947 42.059 0.182 0.000 1.191 27 L HN 0.441 nan 8.230 nan 0.000 0.431 28 E N 3.564 123.919 120.200 0.258 0.000 2.415 28 E HA -0.142 4.208 4.350 0.000 0.000 0.263 28 E C 0.050 176.859 176.600 0.349 0.000 0.995 28 E CA 0.308 56.863 56.400 0.258 0.000 0.915 28 E CB 0.848 30.660 29.700 0.187 0.000 0.951 28 E HN 0.516 nan 8.360 nan 0.000 0.449 29 Y N 3.707 124.107 120.300 0.167 0.000 2.114 29 Y HA -0.165 4.386 4.550 0.000 0.000 0.284 29 Y C 0.311 176.182 175.900 -0.048 0.000 1.143 29 Y CA 1.276 59.428 58.100 0.086 0.000 1.135 29 Y CB 0.170 38.580 38.460 -0.083 0.000 0.980 29 Y HN 0.558 nan 8.280 nan 0.000 0.499 30 W N 1.037 122.546 121.300 0.349 0.000 1.836 30 W HA 0.141 4.802 4.660 0.000 0.000 0.449 30 W C -0.635 175.948 176.519 0.107 0.000 0.787 30 W CA -0.766 56.693 57.345 0.190 0.000 1.729 30 W CB -1.175 28.383 29.460 0.164 0.000 1.802 30 W HN -0.004 nan 8.180 nan 0.000 0.257 31 Y N 2.415 122.757 120.300 0.069 0.000 2.834 31 Y HA 0.112 4.662 4.550 0.000 0.000 0.355 31 Y C 1.584 177.516 175.900 0.053 0.000 1.287 31 Y CA 1.531 59.653 58.100 0.037 0.000 1.647 31 Y CB 0.084 38.515 38.460 -0.048 0.000 1.221 31 Y HN 0.692 nan 8.280 nan 0.000 0.519 32 G N 4.764 113.316 108.800 -0.414 0.000 2.205 32 G HA2 -0.381 3.580 3.960 0.000 0.000 0.269 32 G HA3 -0.381 3.580 3.960 0.000 0.000 0.269 32 G C 1.063 175.920 174.900 -0.072 0.000 0.977 32 G CA 0.816 45.740 45.100 -0.293 0.000 0.652 32 G HN 0.726 nan 8.290 nan 0.000 0.539 33 I N -0.124 120.468 120.570 0.036 0.000 2.233 33 I HA -0.116 4.054 4.170 0.000 0.000 0.243 33 I C 2.700 178.835 176.117 0.030 0.000 1.093 33 I CA 1.887 63.237 61.300 0.084 0.000 1.380 33 I CB -0.267 37.863 38.000 0.217 0.000 1.067 33 I HN 0.403 nan 8.210 nan 0.000 0.413 34 Q N 0.869 120.678 119.800 0.015 0.000 2.135 34 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 34 Q C 2.115 178.089 176.000 -0.042 0.000 0.981 34 Q CA 1.546 57.328 55.803 -0.034 0.000 0.856 34 Q CB 0.045 28.761 28.738 -0.037 0.000 0.902 34 Q HN 0.445 nan 8.270 nan 0.000 0.425 35 E N 0.363 120.538 120.200 -0.043 0.000 2.072 35 E HA -0.194 4.156 4.350 0.000 0.000 0.191 35 E C 1.587 178.168 176.600 -0.032 0.000 0.985 35 E CA 1.459 57.831 56.400 -0.046 0.000 0.801 35 E CB -0.052 29.612 29.700 -0.060 0.000 0.750 35 E HN 0.445 nan 8.360 nan 0.000 0.452 36 D N 0.391 120.778 120.400 -0.023 0.000 2.097 36 D HA -0.125 4.515 4.640 0.000 0.000 0.195 36 D C 2.186 178.492 176.300 0.010 0.000 0.989 36 D CA 0.879 54.877 54.000 -0.005 0.000 0.827 36 D CB -0.030 40.775 40.800 0.009 0.000 0.966 36 D HN 0.051 nan 8.370 nan 0.000 0.456 37 L N -0.047 121.182 121.223 0.009 0.000 2.017 37 L HA -0.193 4.147 4.340 0.000 0.000 0.208 37 L C 2.635 179.503 176.870 -0.003 0.000 1.073 37 L CA 1.239 56.087 54.840 0.013 0.000 0.745 37 L CB -0.528 41.528 42.059 -0.006 0.000 0.894 37 L HN 0.197 nan 8.230 nan 0.000 0.432 38 Q N -0.515 119.268 119.800 -0.028 0.000 2.119 38 Q HA -0.285 4.055 4.340 0.000 0.000 0.201 38 Q C 2.171 178.159 176.000 -0.020 0.000 0.972 38 Q CA 1.525 57.305 55.803 -0.038 0.000 0.847 38 Q CB -0.133 28.569 28.738 -0.060 0.000 0.903 38 Q HN 0.492 nan 8.270 nan 0.000 0.433 39 Q N 0.546 120.338 119.800 -0.014 0.000 2.226 39 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 39 Q C 0.991 176.995 176.000 0.006 0.000 0.975 39 Q CA 0.993 56.791 55.803 -0.009 0.000 0.866 39 Q CB 0.335 29.065 28.738 -0.013 0.000 0.915 39 Q HN 0.069 nan 8.270 nan 0.000 0.440 40 R N -0.892 119.624 120.500 0.026 0.000 2.466 40 R HA 0.224 4.564 4.340 0.000 0.000 0.279 40 R C 0.662 176.997 176.300 0.058 0.000 0.976 40 R CA 0.594 56.731 56.100 0.062 0.000 1.081 40 R CB 0.496 30.872 30.300 0.126 0.000 1.215 40 R HN 0.404 nan 8.270 nan 0.000 0.546 41 G N 0.309 109.122 108.800 0.022 0.000 2.141 41 G HA2 -0.273 3.687 3.960 0.000 0.000 0.231 41 G HA3 -0.273 3.687 3.960 0.000 0.000 0.231 41 G C 0.245 175.139 174.900 -0.009 0.000 0.984 41 G CA 0.097 45.200 45.100 0.006 0.000 0.660 41 G HN 0.564 nan 8.290 nan 0.000 0.525 42 A N -0.216 122.596 122.820 -0.013 0.000 2.302 42 A HA 0.767 5.087 4.320 0.000 0.000 0.285 42 A C 0.534 178.087 177.584 -0.052 0.000 1.105 42 A CA 0.664 52.685 52.037 -0.028 0.000 0.816 42 A CB 0.732 19.718 19.000 -0.023 0.000 1.067 42 A HN 0.695 nan 8.150 nan 0.000 0.489 43 T N 2.050 116.576 114.554 -0.046 0.000 2.781 43 T HA 0.496 4.846 4.350 0.000 0.000 0.305 43 T C -0.541 174.099 174.700 -0.100 0.000 1.001 43 T CA -0.120 61.933 62.100 -0.078 0.000 0.950 43 T CB 0.088 68.960 68.868 0.007 0.000 0.955 43 T HN 0.448 nan 8.240 nan 0.000 0.471 44 V N 4.581 124.352 119.914 -0.239 0.000 2.540 44 V HA 0.552 4.672 4.120 0.000 0.000 0.302 44 V C -1.111 174.748 176.094 -0.393 0.000 1.035 44 V CA -1.089 61.086 62.300 -0.209 0.000 0.873 44 V CB 1.145 32.874 31.823 -0.156 0.000 0.992 44 V HN 0.736 nan 8.190 nan 0.000 0.428 45 Y N 2.138 122.436 120.300 -0.003 0.000 2.446 45 Y HA 0.692 5.243 4.550 0.000 0.000 0.345 45 Y C -0.084 175.846 175.900 0.050 0.000 0.984 45 Y CA -1.055 57.086 58.100 0.068 0.000 1.058 45 Y CB 2.394 40.929 38.460 0.124 0.000 1.220 45 Y HN 0.383 nan 8.280 nan 0.000 0.455 46 V N 3.166 123.191 119.914 0.185 0.000 2.313 46 V HA 0.601 4.721 4.120 0.000 0.000 0.278 46 V C 0.274 176.322 176.094 -0.077 0.000 1.017 46 V CA -1.158 61.155 62.300 0.022 0.000 0.823 46 V CB 0.608 32.443 31.823 0.020 0.000 1.010 46 V HN 0.939 nan 8.190 nan 0.000 0.443 47 A N 4.001 126.692 122.820 -0.215 0.000 2.492 47 A HA 0.361 4.681 4.320 0.000 0.000 0.236 47 A C 0.421 177.817 177.584 -0.314 0.000 1.078 47 A CA 0.201 51.866 52.037 -0.620 0.000 0.773 47 A CB -0.034 18.700 19.000 -0.443 0.000 1.023 47 A HN 0.920 nan 8.150 nan 0.000 0.504 48 N N 0.729 119.211 118.700 -0.363 0.000 2.690 48 N HA 0.467 5.207 4.740 0.000 0.000 0.255 48 N C -1.048 174.428 175.510 -0.058 0.000 1.195 48 N CA -0.254 52.729 53.050 -0.111 0.000 0.790 48 N CB -0.065 38.330 38.487 -0.152 0.000 1.216 48 N HN 0.545 nan 8.380 nan 0.000 0.528 49 L N -0.215 121.090 121.223 0.136 0.000 2.347 49 L HA 0.625 4.965 4.340 0.000 0.000 0.268 49 L C 0.730 177.646 176.870 0.076 0.000 1.019 49 L CA -1.298 53.546 54.840 0.007 0.000 0.806 49 L CB 0.733 42.698 42.059 -0.157 0.000 1.339 49 L HN 0.150 nan 8.230 nan 0.000 0.463 50 S N 0.266 115.976 115.700 0.015 0.000 2.552 50 S HA 0.052 4.522 4.470 0.000 0.000 0.289 50 S C 1.066 175.677 174.600 0.018 0.000 1.304 50 S CA 0.121 58.334 58.200 0.021 0.000 1.063 50 S CB 1.122 64.336 63.200 0.024 0.000 0.848 50 S HN 0.854 nan 8.310 nan 0.000 0.499 51 G N 1.614 110.375 108.800 -0.064 0.000 2.511 51 G HA2 0.077 4.037 3.960 0.000 0.000 0.217 51 G HA3 0.077 4.037 3.960 0.000 0.000 0.217 51 G C -0.041 174.478 174.900 -0.636 0.000 1.133 51 G CA 0.308 45.205 45.100 -0.338 0.000 0.792 51 G HN 0.575 nan 8.290 nan 0.000 0.539 52 F N 0.136 120.125 119.950 0.065 0.000 2.577 52 F HA 0.632 5.159 4.527 0.000 0.000 0.344 52 F C -0.098 175.714 175.800 0.020 0.000 1.145 52 F CA -0.793 57.238 58.000 0.053 0.000 0.996 52 F CB 1.900 40.943 39.000 0.072 0.000 1.248 52 F HN -0.172 nan 8.300 nan 0.000 0.447 53 Q N 0.800 120.668 119.800 0.113 0.000 2.829 53 Q HA 0.308 4.649 4.340 0.000 0.000 0.296 53 Q C -0.810 175.186 176.000 -0.007 0.000 0.893 53 Q CA -0.583 55.250 55.803 0.050 0.000 0.772 53 Q CB 2.505 31.251 28.738 0.013 0.000 1.489 53 Q HN 0.632 nan 8.270 nan 0.000 0.420 54 S N -0.538 115.148 115.700 -0.024 0.000 2.655 54 S HA 0.357 4.827 4.470 0.000 0.000 0.265 54 S C 0.325 174.854 174.600 -0.120 0.000 1.240 54 S CA -0.222 57.942 58.200 -0.060 0.000 0.986 54 S CB 0.706 63.893 63.200 -0.022 0.000 0.985 54 S HN 0.529 nan 8.310 nan 0.000 0.562 55 D N 0.814 121.110 120.400 -0.173 0.000 2.216 55 D HA 0.032 4.672 4.640 0.000 0.000 0.208 55 D C 0.248 176.348 176.300 -0.333 0.000 0.960 55 D CA 0.879 54.729 54.000 -0.249 0.000 0.861 55 D CB -0.188 40.437 40.800 -0.292 0.000 0.985 55 D HN 0.787 nan 8.370 nan 0.000 0.493 56 D N -0.232 120.094 120.400 -0.124 0.000 2.466 56 D HA 0.433 5.073 4.640 0.000 0.000 0.262 56 D C 0.789 177.079 176.300 -0.018 0.000 1.177 56 D CA -0.507 53.462 54.000 -0.052 0.000 1.035 56 D CB 0.808 41.811 40.800 0.337 0.000 1.105 56 D HN 0.162 nan 8.370 nan 0.000 0.551 57 G N -0.818 108.029 108.800 0.080 0.000 2.675 57 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 57 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 57 G C -1.810 173.104 174.900 0.023 0.000 1.215 57 G CA -0.396 44.741 45.100 0.062 0.000 0.777 57 G HN 0.495 nan 8.290 nan 0.000 0.638 58 P HA -0.095 nan 4.420 nan 0.000 0.219 58 P C 0.999 178.300 177.300 0.002 0.000 1.146 58 P CA 1.278 64.397 63.100 0.031 0.000 0.808 58 P CB 0.104 31.827 31.700 0.039 0.000 0.779 59 N N -0.485 118.211 118.700 -0.006 0.000 2.280 59 N HA 0.082 4.822 4.740 0.000 0.000 0.192 59 N C 1.297 176.781 175.510 -0.043 0.000 1.109 59 N CA 0.299 53.340 53.050 -0.015 0.000 0.855 59 N CB -0.171 38.316 38.487 -0.000 0.000 0.974 59 N HN 0.140 nan 8.380 nan 0.000 0.482 60 G N 0.320 109.072 108.800 -0.080 0.000 2.651 60 G HA2 0.069 4.030 3.960 0.000 0.000 0.260 60 G HA3 0.069 4.030 3.960 0.000 0.000 0.260 60 G C 0.874 175.667 174.900 -0.178 0.000 1.216 60 G CA -0.406 44.613 45.100 -0.135 0.000 0.913 60 G HN 0.124 nan 8.290 nan 0.000 0.535 61 R N -0.075 120.306 120.500 -0.198 0.000 2.115 61 R HA -0.025 4.315 4.340 0.000 0.000 0.230 61 R C 2.731 178.876 176.300 -0.259 0.000 1.111 61 R CA 1.031 57.013 56.100 -0.197 0.000 0.976 61 R CB -0.327 29.857 30.300 -0.192 0.000 0.870 61 R HN 0.565 nan 8.270 nan 0.000 0.445 62 G N 1.519 110.045 108.800 -0.456 0.000 2.446 62 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 62 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 62 G C 1.233 175.922 174.900 -0.353 0.000 1.168 62 G CA 0.561 45.266 45.100 -0.658 0.000 0.771 62 G HN 0.191 nan 8.290 nan 0.000 0.551 63 E N 0.510 120.516 120.200 -0.322 0.000 2.150 63 E HA -0.097 4.254 4.350 0.000 0.000 0.193 63 E C 2.661 179.241 176.600 -0.035 0.000 0.985 63 E CA 0.782 57.138 56.400 -0.074 0.000 0.814 63 E CB -0.255 29.420 29.700 -0.041 0.000 0.752 63 E HN 0.612 nan 8.360 nan 0.000 0.466 64 Q N 0.220 119.977 119.800 -0.072 0.000 2.046 64 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 64 Q C 2.298 178.297 176.000 -0.002 0.000 0.975 64 Q CA 0.882 56.664 55.803 -0.036 0.000 0.836 64 Q CB -0.195 28.503 28.738 -0.066 0.000 0.896 64 Q HN 0.115 nan 8.270 nan 0.000 0.428 65 L N 0.698 121.902 121.223 -0.032 0.000 2.042 65 L HA -0.185 4.155 4.340 0.000 0.000 0.210 65 L C 2.083 179.004 176.870 0.085 0.000 1.076 65 L CA 1.380 56.233 54.840 0.021 0.000 0.749 65 L CB -0.602 41.445 42.059 -0.021 0.000 0.893 65 L HN 0.237 nan 8.230 nan 0.000 0.432 66 L N -0.285 120.981 121.223 0.071 0.000 2.046 66 L HA -0.119 4.221 4.340 0.000 0.000 0.208 66 L C 2.487 179.388 176.870 0.051 0.000 1.077 66 L CA 2.122 57.007 54.840 0.075 0.000 0.747 66 L CB -1.094 41.032 42.059 0.110 0.000 0.896 66 L HN 0.280 nan 8.230 nan 0.000 0.432 67 A N -1.683 121.171 122.820 0.057 0.000 1.933 67 A HA -0.270 4.050 4.320 0.000 0.000 0.218 67 A C 2.274 179.891 177.584 0.054 0.000 1.175 67 A CA 1.752 53.816 52.037 0.044 0.000 0.628 67 A CB -1.083 17.944 19.000 0.045 0.000 0.814 67 A HN 0.625 nan 8.150 nan 0.000 0.444 68 Y N 0.296 120.569 120.300 -0.044 0.000 2.184 68 Y HA -0.117 4.433 4.550 0.000 0.000 0.290 68 Y C 2.392 178.241 175.900 -0.084 0.000 1.129 68 Y CA 1.628 59.692 58.100 -0.061 0.000 1.144 68 Y CB -0.372 38.054 38.460 -0.057 0.000 0.995 68 Y HN 0.054 nan 8.280 nan 0.000 0.513 69 V N 0.864 120.741 119.914 -0.061 0.000 2.332 69 V HA -0.367 3.753 4.120 0.000 0.000 0.248 69 V C 2.246 178.225 176.094 -0.193 0.000 1.055 69 V CA 2.435 64.647 62.300 -0.146 0.000 1.038 69 V CB -0.560 31.238 31.823 -0.042 0.000 0.651 69 V HN 0.371 nan 8.190 nan 0.000 0.450 70 K N 0.028 120.354 120.400 -0.123 0.000 2.057 70 K HA -0.182 4.138 4.320 0.000 0.000 0.207 70 K C 2.264 178.769 176.600 -0.157 0.000 1.049 70 K CA 1.912 58.133 56.287 -0.111 0.000 0.931 70 K CB -0.525 31.940 32.500 -0.058 0.000 0.714 70 K HN 0.688 nan 8.250 nan 0.000 0.440 71 T N -0.951 113.482 114.554 -0.200 0.000 2.951 71 T HA -0.052 4.298 4.350 0.000 0.000 0.268 71 T C 1.998 176.494 174.700 -0.339 0.000 1.073 71 T CA 0.836 62.804 62.100 -0.221 0.000 1.134 71 T CB -0.229 68.536 68.868 -0.172 0.000 0.884 71 T HN -0.076 nan 8.240 nan 0.000 0.479 72 V N 1.408 121.013 119.914 -0.515 0.000 2.358 72 V HA 0.015 4.135 4.120 0.000 0.000 0.246 72 V C 2.754 178.614 176.094 -0.391 0.000 1.047 72 V CA 1.453 63.362 62.300 -0.652 0.000 1.035 72 V CB -0.611 30.686 31.823 -0.876 0.000 0.658 72 V HN 0.486 nan 8.190 nan 0.000 0.452 73 L N 0.024 121.091 121.223 -0.259 0.000 2.141 73 L HA -0.100 4.240 4.340 0.000 0.000 0.209 73 L C 2.684 179.486 176.870 -0.113 0.000 1.094 73 L CA 1.373 56.124 54.840 -0.147 0.000 0.763 73 L CB -0.771 41.223 42.059 -0.108 0.000 0.908 73 L HN 0.350 nan 8.230 nan 0.000 0.437 74 A N 0.161 122.906 122.820 -0.125 0.000 1.898 74 A HA -0.096 4.224 4.320 0.000 0.000 0.216 74 A C 2.557 180.090 177.584 -0.084 0.000 1.181 74 A CA 1.556 53.541 52.037 -0.088 0.000 0.620 74 A CB -0.599 18.351 19.000 -0.083 0.000 0.819 74 A HN 0.366 nan 8.150 nan 0.000 0.442 75 A N -0.167 122.578 122.820 -0.126 0.000 1.845 75 A HA -0.114 4.206 4.320 0.000 0.000 0.215 75 A C 2.430 179.982 177.584 -0.053 0.000 1.195 75 A CA 2.643 54.621 52.037 -0.098 0.000 0.616 75 A CB -1.386 17.518 19.000 -0.161 0.000 0.832 75 A HN 0.754 nan 8.150 nan 0.000 0.443 76 T N -4.093 110.419 114.554 -0.071 0.000 3.067 76 T HA 0.357 4.708 4.350 0.000 0.000 0.261 76 T C 1.509 176.211 174.700 0.002 0.000 1.110 76 T CA 1.177 63.275 62.100 -0.002 0.000 1.113 76 T CB -0.188 68.698 68.868 0.028 0.000 0.917 76 T HN 1.801 nan 8.240 nan 0.000 0.499 77 G N 1.404 110.194 108.800 -0.017 0.000 2.155 77 G HA2 -0.052 3.909 3.960 0.000 0.000 0.257 77 G HA3 -0.052 3.909 3.960 0.000 0.000 0.257 77 G C 0.281 175.191 174.900 0.017 0.000 0.983 77 G CA 0.071 45.169 45.100 -0.003 0.000 0.676 77 G HN 1.146 nan 8.290 nan 0.000 0.528 78 A N -0.753 122.081 122.820 0.023 0.000 2.272 78 A HA 0.822 5.142 4.320 0.000 0.000 0.275 78 A C 1.533 179.148 177.584 0.052 0.000 1.096 78 A CA 1.130 53.211 52.037 0.074 0.000 0.822 78 A CB 0.554 19.618 19.000 0.107 0.000 1.088 78 A HN 1.293 nan 8.150 nan 0.000 0.495 79 T N -2.323 112.287 114.554 0.094 0.000 2.990 79 T HA 0.322 4.673 4.350 0.000 0.000 0.249 79 T C 0.515 175.156 174.700 -0.098 0.000 1.039 79 T CA 0.382 62.490 62.100 0.013 0.000 1.036 79 T CB -0.055 68.841 68.868 0.047 0.000 0.994 79 T HN 0.600 nan 8.240 nan 0.000 0.489 80 K N 0.816 121.099 120.400 -0.195 0.000 2.509 80 K HA 0.708 5.028 4.320 0.000 0.000 0.266 80 K C -1.476 174.984 176.600 -0.234 0.000 0.987 80 K CA -1.066 54.980 56.287 -0.402 0.000 0.868 80 K CB 3.172 35.115 32.500 -0.928 0.000 1.421 80 K HN 0.110 nan 8.250 nan 0.000 0.444 81 V N -1.717 118.092 119.914 -0.175 0.000 3.040 81 V HA 0.564 4.684 4.120 0.000 0.000 0.312 81 V C -1.053 175.032 176.094 -0.015 0.000 1.115 81 V CA -1.005 61.278 62.300 -0.028 0.000 0.998 81 V CB 2.014 33.822 31.823 -0.026 0.000 1.042 81 V HN 0.646 nan 8.190 nan 0.000 0.433 82 N N 2.574 121.314 118.700 0.066 0.000 2.437 82 N HA 0.534 5.274 4.740 0.000 0.000 0.259 82 N C -1.020 174.522 175.510 0.052 0.000 0.983 82 N CA -0.169 52.927 53.050 0.076 0.000 0.937 82 N CB 1.808 40.362 38.487 0.112 0.000 1.122 82 N HN 0.672 nan 8.380 nan 0.000 0.499 83 L N 2.312 123.561 121.223 0.044 0.000 2.275 83 L HA 0.436 4.776 4.340 0.000 0.000 0.288 83 L C -0.232 176.671 176.870 0.055 0.000 1.046 83 L CA -0.738 54.121 54.840 0.032 0.000 0.805 83 L CB 1.313 43.382 42.059 0.016 0.000 1.193 83 L HN 0.075 nan 8.230 nan 0.000 0.426 84 V N 2.857 122.776 119.914 0.009 0.000 2.380 84 V HA 0.581 4.701 4.120 0.000 0.000 0.286 84 V C 0.408 176.513 176.094 0.018 0.000 1.015 84 V CA -0.484 61.819 62.300 0.004 0.000 0.834 84 V CB 1.376 33.173 31.823 -0.045 0.000 1.009 84 V HN 0.855 nan 8.190 nan 0.000 0.428 85 G N 2.062 110.916 108.800 0.090 0.000 2.448 85 G HA2 0.572 4.533 3.960 0.000 0.000 0.324 85 G HA3 0.572 4.533 3.960 0.000 0.000 0.324 85 G C -1.211 173.857 174.900 0.280 0.000 1.203 85 G CA -0.464 44.748 45.100 0.187 0.000 0.954 85 G HN 0.739 nan 8.290 nan 0.000 0.480 86 H N 1.338 120.568 119.070 0.265 0.000 2.492 86 H HA 0.523 5.079 4.556 0.000 0.000 0.345 86 H C 0.802 176.132 175.328 0.004 0.000 1.136 86 H CA 0.190 56.278 56.048 0.066 0.000 1.202 86 H CB 1.737 31.419 29.762 -0.133 0.000 1.524 86 H HN 0.708 nan 8.280 nan 0.000 0.506 87 S N 1.780 117.152 115.700 -0.547 0.000 3.927 87 S HA -0.388 4.082 4.470 0.000 0.000 0.618 87 S C 1.678 176.152 174.600 -0.211 0.000 2.201 87 S CA 1.702 59.679 58.200 -0.371 0.000 4.160 87 S CB -1.169 61.795 63.200 -0.393 0.000 0.266 87 S HN 0.931 nan 8.310 nan 0.000 0.760 88 Q N 0.882 120.584 119.800 -0.164 0.000 2.297 88 Q HA -0.089 4.251 4.340 0.000 0.000 0.208 88 Q C 2.083 177.977 176.000 -0.176 0.000 0.981 88 Q CA 1.643 57.343 55.803 -0.172 0.000 0.876 88 Q CB -0.977 27.677 28.738 -0.141 0.000 0.921 88 Q HN 0.774 nan 8.270 nan 0.000 0.446 89 G N -0.289 108.426 108.800 -0.142 0.000 2.462 89 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 89 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 89 G C 1.180 176.022 174.900 -0.095 0.000 1.121 89 G CA 0.702 45.730 45.100 -0.121 0.000 0.758 89 G HN 0.516 nan 8.290 nan 0.000 0.559 90 G N 0.572 109.298 108.800 -0.125 0.000 2.448 90 G HA2 -0.027 3.933 3.960 0.000 0.000 0.218 90 G HA3 -0.027 3.933 3.960 0.000 0.000 0.218 90 G C 1.722 176.542 174.900 -0.134 0.000 1.135 90 G CA 0.475 45.490 45.100 -0.141 0.000 0.784 90 G HN 0.441 nan 8.290 nan 0.000 0.543 91 L N 0.496 121.616 121.223 -0.171 0.000 2.131 91 L HA -0.018 4.322 4.340 0.000 0.000 0.206 91 L C 3.104 179.968 176.870 -0.010 0.000 1.087 91 L CA 1.333 56.109 54.840 -0.107 0.000 0.767 91 L CB -0.761 41.099 42.059 -0.331 0.000 0.917 91 L HN 0.114 nan 8.230 nan 0.000 0.441 92 T N -0.962 113.542 114.554 -0.084 0.000 2.746 92 T HA -0.159 4.191 4.350 0.000 0.000 0.267 92 T C 2.174 176.896 174.700 0.037 0.000 1.039 92 T CA 1.626 63.693 62.100 -0.054 0.000 1.142 92 T CB -0.168 68.617 68.868 -0.139 0.000 0.866 92 T HN 0.214 nan 8.240 nan 0.000 0.444 93 S N 1.021 116.727 115.700 0.011 0.000 2.370 93 S HA -0.077 4.394 4.470 0.000 0.000 0.226 93 S C 2.166 176.809 174.600 0.072 0.000 1.033 93 S CA 0.967 59.186 58.200 0.032 0.000 1.011 93 S CB -0.220 62.987 63.200 0.013 0.000 0.852 93 S HN 0.432 nan 8.310 nan 0.000 0.457 94 R N -0.618 119.940 120.500 0.096 0.000 2.120 94 R HA -0.085 4.256 4.340 0.000 0.000 0.234 94 R C 2.149 178.520 176.300 0.119 0.000 1.123 94 R CA 1.259 57.439 56.100 0.134 0.000 0.975 94 R CB -0.338 30.073 30.300 0.185 0.000 0.866 94 R HN 0.510 nan 8.270 nan 0.000 0.446 95 Y N 0.739 121.040 120.300 0.002 0.000 2.200 95 Y HA -0.201 4.349 4.550 0.000 0.000 0.290 95 Y C 2.005 177.890 175.900 -0.024 0.000 1.137 95 Y CA 1.285 59.321 58.100 -0.108 0.000 1.163 95 Y CB -0.122 38.258 38.460 -0.135 0.000 0.988 95 Y HN -0.244 nan 8.280 nan 0.000 0.518 96 V N 0.288 120.315 119.914 0.189 0.000 2.358 96 V HA -0.259 3.861 4.120 0.000 0.000 0.246 96 V C 2.613 178.719 176.094 0.019 0.000 1.047 96 V CA 1.703 64.069 62.300 0.111 0.000 1.035 96 V CB -1.451 30.434 31.823 0.103 0.000 0.658 96 V HN 0.539 nan 8.190 nan 0.000 0.452 97 A N -0.341 122.488 122.820 0.015 0.000 2.067 97 A HA 0.044 4.365 4.320 0.000 0.000 0.219 97 A C 2.272 179.929 177.584 0.122 0.000 1.158 97 A CA 1.801 53.843 52.037 0.008 0.000 0.661 97 A CB -0.406 18.577 19.000 -0.029 0.000 0.801 97 A HN 0.552 nan 8.150 nan 0.000 0.452 98 A N -1.232 121.619 122.820 0.051 0.000 1.956 98 A HA 0.267 4.587 4.320 0.000 0.000 0.212 98 A C 2.045 179.615 177.584 -0.022 0.000 1.188 98 A CA 1.185 53.246 52.037 0.041 0.000 0.675 98 A CB -0.337 18.700 19.000 0.060 0.000 0.845 98 A HN 0.274 nan 8.150 nan 0.000 0.455 99 V N -0.967 118.883 119.914 -0.107 0.000 2.649 99 V HA 0.209 4.329 4.120 0.000 0.000 0.248 99 V C 1.344 177.420 176.094 -0.030 0.000 1.054 99 V CA 1.557 63.784 62.300 -0.121 0.000 1.073 99 V CB 0.156 31.803 31.823 -0.293 0.000 0.699 99 V HN 0.554 nan 8.190 nan 0.000 0.463 100 A N 0.168 122.987 122.820 -0.001 0.000 3.216 100 A HA 0.507 4.827 4.320 0.000 0.000 0.321 100 A C -1.467 176.143 177.584 0.042 0.000 1.042 100 A CA -0.743 51.303 52.037 0.016 0.000 0.838 100 A CB 0.383 19.391 19.000 0.014 0.000 1.136 100 A HN 0.255 nan 8.150 nan 0.000 0.483 101 P HA -0.195 nan 4.420 nan 0.000 0.219 101 P C 0.663 178.092 177.300 0.216 0.000 1.146 101 P CA 1.603 64.836 63.100 0.221 0.000 0.808 101 P CB 0.158 31.936 31.700 0.130 0.000 0.779 102 D N 0.410 120.857 120.400 0.078 0.000 2.224 102 D HA -0.114 4.526 4.640 0.000 0.000 0.205 102 D C 1.854 178.149 176.300 -0.009 0.000 0.965 102 D CA 0.728 54.748 54.000 0.034 0.000 0.852 102 D CB -1.093 39.710 40.800 0.005 0.000 0.947 102 D HN 0.263 nan 8.370 nan 0.000 0.494 103 L N 0.526 121.736 121.223 -0.022 0.000 2.599 103 L HA 0.161 4.501 4.340 0.000 0.000 0.230 103 L C 0.133 176.925 176.870 -0.129 0.000 1.141 103 L CA -0.075 54.721 54.840 -0.075 0.000 0.877 103 L CB 0.325 42.351 42.059 -0.055 0.000 1.009 103 L HN -0.150 nan 8.230 nan 0.000 0.447 104 V N -0.605 119.225 119.914 -0.141 0.000 2.588 104 V HA 0.460 4.580 4.120 0.000 0.000 0.304 104 V C 0.660 176.608 176.094 -0.243 0.000 1.042 104 V CA -0.203 61.946 62.300 -0.251 0.000 0.877 104 V CB 1.720 33.292 31.823 -0.418 0.000 0.996 104 V HN 0.079 nan 8.190 nan 0.000 0.425 105 A N 3.311 126.008 122.820 -0.205 0.000 2.140 105 A HA 0.583 4.904 4.320 0.000 0.000 0.209 105 A C 0.738 178.348 177.584 0.043 0.000 1.181 105 A CA 0.784 52.777 52.037 -0.074 0.000 0.824 105 A CB 0.235 19.163 19.000 -0.119 0.000 0.879 105 A HN 1.212 nan 8.150 nan 0.000 0.480 106 S N -1.712 113.993 115.700 0.008 0.000 2.558 106 S HA 0.555 5.025 4.470 0.000 0.000 0.277 106 S C -1.422 173.244 174.600 0.111 0.000 1.143 106 S CA -0.557 57.710 58.200 0.112 0.000 0.865 106 S CB 1.341 64.691 63.200 0.248 0.000 1.102 106 S HN 0.487 nan 8.310 nan 0.000 0.454 107 V N 1.980 122.008 119.914 0.190 0.000 2.483 107 V HA 0.672 4.792 4.120 0.000 0.000 0.297 107 V C -0.479 175.829 176.094 0.358 0.000 1.027 107 V CA -0.334 62.099 62.300 0.222 0.000 0.855 107 V CB 1.696 33.651 31.823 0.220 0.000 0.995 107 V HN 1.030 nan 8.190 nan 0.000 0.424 108 T N 3.208 117.933 114.554 0.285 0.000 2.786 108 T HA 0.557 4.907 4.350 0.000 0.000 0.283 108 T C 0.040 174.767 174.700 0.045 0.000 0.992 108 T CA -0.453 61.798 62.100 0.252 0.000 0.954 108 T CB 1.395 70.404 68.868 0.235 0.000 0.934 108 T HN 0.868 nan 8.240 nan 0.000 0.440 109 T N 1.355 115.920 114.554 0.020 0.000 2.797 109 T HA 0.751 5.101 4.350 0.000 0.000 0.279 109 T C -0.323 174.239 174.700 -0.229 0.000 0.991 109 T CA -0.813 61.249 62.100 -0.064 0.000 0.979 109 T CB 0.484 69.355 68.868 0.004 0.000 0.943 109 T HN 0.459 nan 8.240 nan 0.000 0.444 110 I N 2.738 123.166 120.570 -0.238 0.000 2.382 110 I HA 0.508 4.678 4.170 0.000 0.000 0.285 110 I C 1.158 177.278 176.117 0.005 0.000 1.007 110 I CA -0.686 60.426 61.300 -0.312 0.000 1.142 110 I CB 1.209 39.043 38.000 -0.277 0.000 1.289 110 I HN 1.116 nan 8.210 nan 0.000 0.453 111 G N 3.738 112.588 108.800 0.084 0.000 2.323 111 G HA2 -0.234 3.726 3.960 0.000 0.000 0.292 111 G HA3 -0.234 3.726 3.960 0.000 0.000 0.292 111 G C 0.188 175.132 174.900 0.074 0.000 1.040 111 G CA 0.119 45.316 45.100 0.162 0.000 0.942 111 G HN 0.554 nan 8.290 nan 0.000 0.506 112 T N 2.125 116.653 114.554 -0.044 0.000 2.780 112 T HA 0.489 4.840 4.350 0.000 0.000 0.294 112 T C -1.576 172.969 174.700 -0.257 0.000 0.949 112 T CA -0.760 61.194 62.100 -0.243 0.000 1.074 112 T CB 1.959 70.511 68.868 -0.527 0.000 0.910 112 T HN 0.162 nan 8.240 nan 0.000 0.501 113 P HA 0.152 nan 4.420 nan 0.000 0.225 113 P C 0.763 178.000 177.300 -0.105 0.000 1.813 113 P CA -0.301 62.738 63.100 -0.102 0.000 1.013 113 P CB -0.059 31.599 31.700 -0.071 0.000 1.961 114 H N 1.709 120.797 119.070 0.031 0.000 2.460 114 H HA -0.053 4.504 4.556 0.000 0.000 0.297 114 H C 0.964 176.345 175.328 0.088 0.000 1.103 114 H CA 1.179 57.262 56.048 0.059 0.000 1.292 114 H CB 0.277 30.090 29.762 0.085 0.000 1.376 114 H HN 0.305 nan 8.280 nan 0.000 0.531 115 R N 0.294 120.897 120.500 0.172 0.000 2.652 115 R HA 0.269 4.609 4.340 0.000 0.000 0.372 115 R C 0.726 177.078 176.300 0.086 0.000 1.104 115 R CA 0.357 56.537 56.100 0.133 0.000 1.072 115 R CB 0.511 30.888 30.300 0.128 0.000 1.367 115 R HN 0.325 nan 8.270 nan 0.000 0.577 116 G N 1.026 109.858 108.800 0.053 0.000 2.796 116 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 116 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 116 G C -0.732 174.190 174.900 0.036 0.000 1.381 116 G CA -0.107 45.011 45.100 0.030 0.000 0.867 116 G HN 0.279 nan 8.290 nan 0.000 0.552 117 S N -0.942 114.782 115.700 0.040 0.000 2.502 117 S HA 0.603 5.073 4.470 0.000 0.000 0.304 117 S C 0.959 175.613 174.600 0.090 0.000 1.097 117 S CA 0.357 58.595 58.200 0.063 0.000 1.045 117 S CB 1.763 65.003 63.200 0.067 0.000 1.019 117 S HN 0.655 nan 8.310 nan 0.000 0.481 118 E N 2.635 122.895 120.200 0.100 0.000 2.265 118 E HA -0.040 4.310 4.350 0.000 0.000 0.196 118 E C 0.904 177.590 176.600 0.142 0.000 0.996 118 E CA 1.091 57.552 56.400 0.101 0.000 0.832 118 E CB -0.145 29.606 29.700 0.084 0.000 0.756 118 E HN 0.769 nan 8.360 nan 0.000 0.491 119 F N 0.305 120.285 119.950 0.051 0.000 2.325 119 F HA 0.036 4.564 4.527 0.000 0.000 0.299 119 F C 2.007 177.884 175.800 0.127 0.000 1.090 119 F CA 0.893 58.956 58.000 0.106 0.000 1.392 119 F CB -0.121 38.906 39.000 0.045 0.000 1.053 119 F HN 0.017 nan 8.300 nan 0.000 0.521 120 A N -0.113 122.754 122.820 0.080 0.000 1.897 120 A HA -0.141 4.180 4.320 0.000 0.000 0.215 120 A C 1.955 179.507 177.584 -0.054 0.000 1.181 120 A CA 1.803 53.840 52.037 0.000 0.000 0.620 120 A CB -0.841 18.180 19.000 0.036 0.000 0.821 120 A HN 0.335 nan 8.150 nan 0.000 0.443 121 D N -0.798 119.600 120.400 -0.003 0.000 2.123 121 D HA -0.150 4.490 4.640 0.000 0.000 0.196 121 D C 1.571 177.865 176.300 -0.010 0.000 0.992 121 D CA 1.313 55.316 54.000 0.004 0.000 0.833 121 D CB -0.492 40.333 40.800 0.042 0.000 0.954 121 D HN 0.446 nan 8.370 nan 0.000 0.455 122 F N 1.665 121.496 119.950 -0.199 0.000 2.069 122 F HA -0.215 4.312 4.527 0.000 0.000 0.298 122 F C 2.185 177.813 175.800 -0.287 0.000 1.113 122 F CA 1.079 58.920 58.000 -0.264 0.000 1.214 122 F CB -0.649 38.104 39.000 -0.411 0.000 0.978 122 F HN -0.191 nan 8.300 nan 0.000 0.474 123 V N 0.719 120.227 119.914 -0.678 0.000 2.407 123 V HA -0.326 3.794 4.120 0.000 0.000 0.248 123 V C 2.484 178.357 176.094 -0.368 0.000 1.055 123 V CA 2.233 64.147 62.300 -0.643 0.000 1.049 123 V CB -0.879 30.685 31.823 -0.431 0.000 0.662 123 V HN 0.533 nan 8.190 nan 0.000 0.455 124 Q N 0.083 119.746 119.800 -0.228 0.000 2.079 124 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 124 Q C 2.259 178.191 176.000 -0.113 0.000 0.974 124 Q CA 1.882 57.606 55.803 -0.132 0.000 0.840 124 Q CB -0.456 28.238 28.738 -0.073 0.000 0.898 124 Q HN 0.628 nan 8.270 nan 0.000 0.430 125 G N 0.018 108.754 108.800 -0.108 0.000 2.422 125 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 125 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 125 G C 1.410 176.328 174.900 0.029 0.000 1.146 125 G CA 0.931 46.022 45.100 -0.015 0.000 0.769 125 G HN 0.295 nan 8.290 nan 0.000 0.547 126 V N 0.819 120.625 119.914 -0.181 0.000 2.343 126 V HA -0.115 4.006 4.120 0.000 0.000 0.247 126 V C 2.909 178.961 176.094 -0.070 0.000 1.051 126 V CA 1.391 63.571 62.300 -0.200 0.000 1.036 126 V CB -0.347 31.179 31.823 -0.494 0.000 0.654 126 V HN 0.352 nan 8.190 nan 0.000 0.451 127 L N 0.072 121.232 121.223 -0.105 0.000 2.083 127 L HA -0.141 4.199 4.340 0.000 0.000 0.209 127 L C 2.644 179.505 176.870 -0.015 0.000 1.083 127 L CA 1.474 56.274 54.840 -0.066 0.000 0.752 127 L CB -0.742 41.266 42.059 -0.084 0.000 0.899 127 L HN 0.370 nan 8.230 nan 0.000 0.433 128 A N -1.154 121.663 122.820 -0.005 0.000 2.125 128 A HA -0.223 4.097 4.320 0.000 0.000 0.219 128 A C 1.834 179.386 177.584 -0.053 0.000 1.156 128 A CA 1.141 53.158 52.037 -0.034 0.000 0.671 128 A CB -0.717 18.247 19.000 -0.059 0.000 0.794 128 A HN 0.423 nan 8.150 nan 0.000 0.459 129 Y N -0.107 120.151 120.300 -0.070 0.000 2.583 129 Y HA 0.014 4.564 4.550 0.000 0.000 0.293 129 Y C 0.652 176.523 175.900 -0.049 0.000 1.157 129 Y CA 0.359 58.427 58.100 -0.055 0.000 1.315 129 Y CB 0.220 38.646 38.460 -0.057 0.000 1.021 129 Y HN 0.246 nan 8.280 nan 0.000 0.536 130 D N 1.263 121.699 120.400 0.061 0.000 2.411 130 D HA 0.068 4.708 4.640 0.000 0.000 0.225 130 D C -1.667 174.626 176.300 -0.012 0.000 1.156 130 D CA -2.307 51.706 54.000 0.022 0.000 0.874 130 D CB 1.136 41.937 40.800 0.002 0.000 1.034 130 D HN 0.102 nan 8.370 nan 0.000 0.502 131 P HA -0.136 nan 4.420 nan 0.000 0.223 131 P C 1.034 178.320 177.300 -0.024 0.000 1.144 131 P CA 0.966 64.048 63.100 -0.031 0.000 0.783 131 P CB 0.099 31.783 31.700 -0.027 0.000 0.771 132 T N -5.365 109.179 114.554 -0.017 0.000 3.051 132 T HA 0.277 4.627 4.350 0.000 0.000 0.255 132 T C 1.743 176.433 174.700 -0.017 0.000 1.085 132 T CA 0.927 63.018 62.100 -0.015 0.000 1.109 132 T CB -0.878 67.983 68.868 -0.012 0.000 0.921 132 T HN 0.206 nan 8.240 nan 0.000 0.488 133 G N 1.392 110.180 108.800 -0.020 0.000 2.184 133 G HA2 -0.287 3.674 3.960 0.000 0.000 0.264 133 G HA3 -0.287 3.674 3.960 0.000 0.000 0.264 133 G C 0.873 175.761 174.900 -0.020 0.000 0.975 133 G CA 0.524 45.611 45.100 -0.022 0.000 0.642 133 G HN 0.541 nan 8.290 nan 0.000 0.536 134 L N 1.405 122.617 121.223 -0.018 0.000 2.131 134 L HA -0.132 4.209 4.340 0.000 0.000 0.210 134 L C 3.180 180.037 176.870 -0.022 0.000 1.092 134 L CA 2.245 57.075 54.840 -0.017 0.000 0.759 134 L CB -0.754 41.297 42.059 -0.014 0.000 0.903 134 L HN 0.611 nan 8.230 nan 0.000 0.435 135 S N -1.356 114.326 115.700 -0.030 0.000 2.383 135 S HA -0.183 4.287 4.470 0.000 0.000 0.229 135 S C 2.102 176.673 174.600 -0.047 0.000 1.030 135 S CA 1.471 59.645 58.200 -0.044 0.000 1.002 135 S CB -0.391 62.779 63.200 -0.051 0.000 0.829 135 S HN 0.310 nan 8.310 nan 0.000 0.467 136 S N 1.491 117.167 115.700 -0.040 0.000 2.368 136 S HA -0.076 4.395 4.470 0.000 0.000 0.225 136 S C 2.088 176.671 174.600 -0.027 0.000 1.030 136 S CA 1.661 59.838 58.200 -0.038 0.000 0.999 136 S CB -0.905 62.276 63.200 -0.032 0.000 0.844 136 S HN 0.738 nan 8.310 nan 0.000 0.459 137 T N 2.033 116.576 114.554 -0.019 0.000 2.643 137 T HA -0.075 4.276 4.350 0.000 0.000 0.264 137 T C 1.956 176.657 174.700 0.001 0.000 1.045 137 T CA 1.485 63.580 62.100 -0.008 0.000 1.155 137 T CB -0.491 68.374 68.868 -0.005 0.000 0.863 137 T HN 0.191 nan 8.240 nan 0.000 0.420 138 V N 1.815 121.729 119.914 -0.001 0.000 2.343 138 V HA -0.132 3.988 4.120 0.000 0.000 0.247 138 V C 2.500 178.610 176.094 0.027 0.000 1.051 138 V CA 1.208 63.518 62.300 0.017 0.000 1.036 138 V CB -0.596 31.224 31.823 -0.005 0.000 0.654 138 V HN 0.441 nan 8.190 nan 0.000 0.451 139 I N 0.370 120.924 120.570 -0.027 0.000 2.315 139 I HA -0.179 3.991 4.170 0.000 0.000 0.248 139 I C 2.630 178.749 176.117 0.003 0.000 1.117 139 I CA 1.841 63.110 61.300 -0.051 0.000 1.404 139 I CB -1.340 36.604 38.000 -0.094 0.000 1.071 139 I HN 0.326 nan 8.210 nan 0.000 0.419 140 A N 0.881 123.695 122.820 -0.009 0.000 1.872 140 A HA -0.066 4.255 4.320 0.000 0.000 0.214 140 A C 2.606 180.189 177.584 -0.001 0.000 1.187 140 A CA 1.689 53.710 52.037 -0.026 0.000 0.614 140 A CB -0.805 18.180 19.000 -0.026 0.000 0.826 140 A HN 0.378 nan 8.150 nan 0.000 0.442 141 A N -1.215 121.625 122.820 0.033 0.000 1.927 141 A HA -0.178 4.143 4.320 0.000 0.000 0.220 141 A C 2.066 179.682 177.584 0.053 0.000 1.185 141 A CA 1.866 53.925 52.037 0.037 0.000 0.639 141 A CB -0.770 18.262 19.000 0.053 0.000 0.820 141 A HN 0.593 nan 8.150 nan 0.000 0.451 142 F N 0.124 120.039 119.950 -0.059 0.000 2.146 142 F HA -0.108 4.419 4.527 0.000 0.000 0.298 142 F C 2.334 178.089 175.800 -0.075 0.000 1.096 142 F CA 1.870 59.839 58.000 -0.052 0.000 1.275 142 F CB -0.034 38.928 39.000 -0.063 0.000 1.008 142 F HN 0.039 nan 8.300 nan 0.000 0.480 143 V N 0.253 120.217 119.914 0.083 0.000 2.453 143 V HA -0.256 3.864 4.120 0.000 0.000 0.247 143 V C 2.062 177.983 176.094 -0.290 0.000 1.048 143 V CA 1.696 63.890 62.300 -0.177 0.000 1.049 143 V CB -0.821 30.765 31.823 -0.395 0.000 0.672 143 V HN 0.309 nan 8.190 nan 0.000 0.457 144 N N 0.694 119.277 118.700 -0.195 0.000 2.043 144 N HA -0.142 4.599 4.740 0.000 0.000 0.193 144 N C 1.843 177.334 175.510 -0.031 0.000 1.037 144 N CA 1.527 54.505 53.050 -0.118 0.000 0.851 144 N CB -0.717 37.735 38.487 -0.058 0.000 1.027 144 N HN 0.344 nan 8.380 nan 0.000 0.422 145 V N 1.234 121.123 119.914 -0.041 0.000 2.332 145 V HA -0.222 3.899 4.120 0.000 0.000 0.248 145 V C 2.034 178.123 176.094 -0.008 0.000 1.055 145 V CA 1.390 63.661 62.300 -0.047 0.000 1.038 145 V CB -0.734 31.019 31.823 -0.117 0.000 0.651 145 V HN 0.193 nan 8.190 nan 0.000 0.450 146 F N 1.993 121.867 119.950 -0.127 0.000 2.126 146 F HA -0.098 4.429 4.527 0.000 0.000 0.299 146 F C 2.177 178.026 175.800 0.083 0.000 1.096 146 F CA 1.766 59.742 58.000 -0.041 0.000 1.255 146 F CB -0.847 38.144 39.000 -0.015 0.000 0.997 146 F HN 0.138 nan 8.300 nan 0.000 0.479 147 G N 0.873 109.812 108.800 0.231 0.000 2.446 147 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 147 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 147 G C 1.782 176.720 174.900 0.063 0.000 1.168 147 G CA 1.368 46.651 45.100 0.304 0.000 0.771 147 G HN 0.486 nan 8.290 nan 0.000 0.551 148 I N -0.016 120.568 120.570 0.023 0.000 2.226 148 I HA -0.120 4.051 4.170 0.000 0.000 0.245 148 I C 2.553 178.632 176.117 -0.064 0.000 1.100 148 I CA 0.431 61.721 61.300 -0.017 0.000 1.374 148 I CB -0.183 37.807 38.000 -0.016 0.000 1.057 148 I HN 0.074 nan 8.210 nan 0.000 0.413 149 L N 0.331 121.493 121.223 -0.102 0.000 2.056 149 L HA -0.175 4.165 4.340 0.000 0.000 0.207 149 L C 2.787 179.560 176.870 -0.162 0.000 1.078 149 L CA 2.386 57.149 54.840 -0.128 0.000 0.749 149 L CB -1.340 40.636 42.059 -0.139 0.000 0.901 149 L HN 0.419 nan 8.230 nan 0.000 0.433 150 T N -4.783 109.615 114.554 -0.260 0.000 3.014 150 T HA -0.001 4.350 4.350 0.000 0.000 0.263 150 T C 1.208 175.827 174.700 -0.134 0.000 1.078 150 T CA 0.475 62.453 62.100 -0.204 0.000 1.135 150 T CB -0.459 68.230 68.868 -0.298 0.000 0.895 150 T HN 0.216 nan 8.240 nan 0.000 0.480 151 S N 2.354 117.974 115.700 -0.134 0.000 2.544 151 S HA 0.097 4.567 4.470 0.000 0.000 0.290 151 S C 1.741 176.273 174.600 -0.113 0.000 1.276 151 S CA 0.180 58.297 58.200 -0.139 0.000 1.075 151 S CB 0.473 63.621 63.200 -0.086 0.000 0.849 151 S HN 0.604 nan 8.310 nan 0.000 0.494 152 S N 3.494 119.116 115.700 -0.131 0.000 2.420 152 S HA -0.138 4.332 4.470 0.000 0.000 0.237 152 S C 1.512 176.078 174.600 -0.057 0.000 1.023 152 S CA 1.379 59.529 58.200 -0.084 0.000 0.991 152 S CB -0.736 62.413 63.200 -0.084 0.000 0.792 152 S HN 1.226 nan 8.310 nan 0.000 0.488 153 S N 0.345 116.009 115.700 -0.059 0.000 2.575 153 S HA 0.313 4.784 4.470 0.000 0.000 0.237 153 S C 0.159 174.739 174.600 -0.033 0.000 0.975 153 S CA -0.178 58.000 58.200 -0.038 0.000 0.960 153 S CB -1.158 62.022 63.200 -0.033 0.000 0.822 153 S HN 0.637 nan 8.310 nan 0.000 0.472 154 N N 2.160 120.835 118.700 -0.042 0.000 2.714 154 N HA -0.181 4.559 4.740 0.000 0.000 0.252 154 N C -0.704 174.792 175.510 -0.024 0.000 1.014 154 N CA 0.416 53.445 53.050 -0.036 0.000 0.735 154 N CB -1.386 37.084 38.487 -0.029 0.000 0.924 154 N HN 0.511 nan 8.380 nan 0.000 0.540 155 N N 0.698 119.383 118.700 -0.024 0.000 2.411 155 N HA -0.013 4.727 4.740 0.000 0.000 0.265 155 N C 1.221 176.735 175.510 0.008 0.000 1.266 155 N CA 0.934 53.979 53.050 -0.009 0.000 0.889 155 N CB 0.737 39.217 38.487 -0.011 0.000 1.069 155 N HN 0.359 nan 8.380 nan 0.000 0.476 156 T N -0.101 114.458 114.554 0.007 0.000 3.081 156 T HA -0.012 4.338 4.350 0.000 0.000 0.255 156 T C 0.803 175.517 174.700 0.023 0.000 1.113 156 T CA -0.076 62.031 62.100 0.013 0.000 1.082 156 T CB -0.168 68.704 68.868 0.005 0.000 0.939 156 T HN 0.380 nan 8.240 nan 0.000 0.506 157 N N 2.969 121.684 118.700 0.025 0.000 2.819 157 N HA 0.066 4.806 4.740 0.000 0.000 0.284 157 N C -0.776 174.769 175.510 0.059 0.000 1.196 157 N CA -0.048 53.020 53.050 0.030 0.000 1.114 157 N CB -0.227 38.270 38.487 0.017 0.000 1.437 157 N HN 0.429 nan 8.380 nan 0.000 0.518 158 Q N 0.813 120.658 119.800 0.074 0.000 2.365 158 Q HA 0.312 4.652 4.340 0.000 0.000 0.269 158 Q C -1.290 174.767 176.000 0.094 0.000 1.061 158 Q CA -0.488 55.395 55.803 0.133 0.000 0.816 158 Q CB 2.281 31.112 28.738 0.154 0.000 1.325 158 Q HN 0.386 nan 8.270 nan 0.000 0.446 159 D N 0.884 121.361 120.400 0.129 0.000 2.381 159 D HA 0.310 4.950 4.640 0.000 0.000 0.245 159 D C 0.402 176.762 176.300 0.100 0.000 1.297 159 D CA -0.222 53.823 54.000 0.076 0.000 0.931 159 D CB 0.994 41.830 40.800 0.058 0.000 1.334 159 D HN 0.533 nan 8.370 nan 0.000 0.535 160 A N 3.118 125.948 122.820 0.017 0.000 1.917 160 A HA -0.170 4.150 4.320 0.000 0.000 0.219 160 A C 2.110 179.718 177.584 0.040 0.000 1.182 160 A CA 1.210 53.231 52.037 -0.027 0.000 0.633 160 A CB -0.337 18.532 19.000 -0.218 0.000 0.819 160 A HN 0.631 nan 8.150 nan 0.000 0.448 161 L N -1.269 119.964 121.223 0.016 0.000 2.109 161 L HA -0.110 4.230 4.340 0.000 0.000 0.207 161 L C 3.068 179.956 176.870 0.030 0.000 1.086 161 L CA 0.844 55.692 54.840 0.015 0.000 0.760 161 L CB -0.577 41.482 42.059 -0.000 0.000 0.910 161 L HN 0.434 nan 8.230 nan 0.000 0.437 162 A N 0.320 123.164 122.820 0.040 0.000 1.902 162 A HA -0.143 4.178 4.320 0.000 0.000 0.217 162 A C 2.560 180.169 177.584 0.041 0.000 1.181 162 A CA 1.672 53.731 52.037 0.037 0.000 0.623 162 A CB -0.624 18.398 19.000 0.037 0.000 0.818 162 A HN 0.376 nan 8.150 nan 0.000 0.443 163 A N -0.318 122.549 122.820 0.078 0.000 1.877 163 A HA -0.052 4.268 4.320 0.000 0.000 0.216 163 A C 2.142 179.764 177.584 0.064 0.000 1.186 163 A CA 1.786 53.874 52.037 0.086 0.000 0.620 163 A CB -0.712 18.408 19.000 0.201 0.000 0.822 163 A HN 0.768 nan 8.150 nan 0.000 0.443 164 L N 0.075 121.343 121.223 0.074 0.000 2.012 164 L HA -0.170 4.170 4.340 0.000 0.000 0.210 164 L C 2.275 179.156 176.870 0.017 0.000 1.073 164 L CA 2.744 57.611 54.840 0.044 0.000 0.748 164 L CB -0.635 41.438 42.059 0.023 0.000 0.891 164 L HN 0.464 nan 8.230 nan 0.000 0.431 165 K N -1.076 119.333 120.400 0.015 0.000 2.057 165 K HA -0.208 4.113 4.320 0.000 0.000 0.207 165 K C 2.052 178.656 176.600 0.007 0.000 1.049 165 K CA 1.944 58.237 56.287 0.010 0.000 0.931 165 K CB -0.344 32.165 32.500 0.014 0.000 0.714 165 K HN 0.656 nan 8.250 nan 0.000 0.440 166 T N -0.488 114.062 114.554 -0.005 0.000 2.929 166 T HA -0.085 4.266 4.350 0.000 0.000 0.271 166 T C 1.578 176.245 174.700 -0.054 0.000 1.085 166 T CA 0.693 62.769 62.100 -0.039 0.000 1.125 166 T CB 0.005 68.820 68.868 -0.088 0.000 0.874 166 T HN 0.060 nan 8.240 nan 0.000 0.494 167 L N 2.428 123.633 121.223 -0.030 0.000 2.592 167 L HA 0.265 4.606 4.340 0.000 0.000 0.227 167 L C 1.458 178.330 176.870 0.003 0.000 1.127 167 L CA 0.524 55.348 54.840 -0.025 0.000 0.884 167 L CB -1.420 40.633 42.059 -0.011 0.000 1.065 167 L HN 0.574 nan 8.230 nan 0.000 0.457 168 T N -3.288 111.272 114.554 0.010 0.000 2.898 168 T HA 0.106 4.456 4.350 0.000 0.000 0.301 168 T C 1.652 176.373 174.700 0.034 0.000 1.049 168 T CA 0.268 62.381 62.100 0.022 0.000 1.095 168 T CB 1.036 69.915 68.868 0.017 0.000 0.976 168 T HN 0.344 nan 8.240 nan 0.000 0.539 169 T N -0.366 114.214 114.554 0.043 0.000 2.833 169 T HA -0.071 4.279 4.350 0.000 0.000 0.269 169 T C 2.261 176.996 174.700 0.059 0.000 1.054 169 T CA 0.857 62.990 62.100 0.054 0.000 1.135 169 T CB -0.841 68.060 68.868 0.055 0.000 0.869 169 T HN 0.822 nan 8.240 nan 0.000 0.466 170 A N 1.265 124.115 122.820 0.050 0.000 1.873 170 A HA -0.056 4.264 4.320 0.000 0.000 0.215 170 A C 2.444 180.067 177.584 0.066 0.000 1.186 170 A CA 1.801 53.869 52.037 0.053 0.000 0.616 170 A CB -0.950 18.075 19.000 0.041 0.000 0.823 170 A HN 0.505 nan 8.150 nan 0.000 0.442 171 Q N -0.333 119.504 119.800 0.062 0.000 2.079 171 Q HA 0.064 4.404 4.340 0.000 0.000 0.200 171 Q C 2.021 178.090 176.000 0.116 0.000 0.974 171 Q CA 1.813 57.664 55.803 0.080 0.000 0.840 171 Q CB -0.600 28.173 28.738 0.057 0.000 0.898 171 Q HN 0.559 nan 8.270 nan 0.000 0.430 172 A N -0.154 122.724 122.820 0.096 0.000 2.131 172 A HA -0.038 4.282 4.320 0.000 0.000 0.220 172 A C 2.096 179.795 177.584 0.192 0.000 1.158 172 A CA 1.589 53.706 52.037 0.134 0.000 0.665 172 A CB -0.755 18.295 19.000 0.085 0.000 0.795 172 A HN 0.451 nan 8.150 nan 0.000 0.460 173 A N -1.438 121.469 122.820 0.145 0.000 1.975 173 A HA 0.056 4.376 4.320 0.000 0.000 0.215 173 A C 2.220 179.885 177.584 0.135 0.000 1.170 173 A CA 1.842 53.958 52.037 0.131 0.000 0.656 173 A CB -0.738 18.318 19.000 0.093 0.000 0.821 173 A HN 0.380 nan 8.150 nan 0.000 0.449 174 T N -1.631 113.010 114.554 0.145 0.000 2.812 174 T HA -0.101 4.250 4.350 0.000 0.000 0.264 174 T C 1.773 176.594 174.700 0.202 0.000 1.042 174 T CA 1.462 63.645 62.100 0.138 0.000 1.140 174 T CB -0.403 68.541 68.868 0.127 0.000 0.870 174 T HN 0.534 nan 8.240 nan 0.000 0.445 175 Y N 2.767 123.151 120.300 0.140 0.000 2.207 175 Y HA -0.166 4.384 4.550 0.000 0.000 0.287 175 Y C 2.070 178.117 175.900 0.246 0.000 1.156 175 Y CA 1.184 59.418 58.100 0.225 0.000 1.182 175 Y CB -0.360 38.205 38.460 0.173 0.000 0.979 175 Y HN 0.127 nan 8.280 nan 0.000 0.521 176 N N 0.225 119.078 118.700 0.256 0.000 2.396 176 N HA -0.152 4.588 4.740 0.000 0.000 0.180 176 N C 1.726 177.268 175.510 0.055 0.000 1.028 176 N CA 1.480 54.623 53.050 0.155 0.000 0.893 176 N CB -0.376 38.223 38.487 0.186 0.000 0.967 176 N HN 0.748 nan 8.380 nan 0.000 0.440 177 Q N -0.323 119.501 119.800 0.040 0.000 2.269 177 Q HA 0.105 4.445 4.340 0.000 0.000 0.201 177 Q C 0.709 176.650 176.000 -0.098 0.000 0.946 177 Q CA 0.759 56.554 55.803 -0.013 0.000 0.877 177 Q CB -0.062 28.678 28.738 0.003 0.000 0.963 177 Q HN 0.070 nan 8.270 nan 0.000 0.472 178 N N -0.006 118.611 118.700 -0.138 0.000 2.300 178 N HA -0.029 4.711 4.740 0.000 0.000 0.179 178 N C -0.524 174.497 175.510 -0.815 0.000 1.016 178 N CA 0.879 53.691 53.050 -0.396 0.000 0.876 178 N CB 0.239 38.562 38.487 -0.274 0.000 0.979 178 N HN 0.327 nan 8.380 nan 0.000 0.432 179 Y N -0.115 120.013 120.300 -0.287 0.000 2.662 179 Y HA 0.418 4.968 4.550 0.000 0.000 0.358 179 Y C -2.404 173.398 175.900 -0.165 0.000 1.041 179 Y CA -2.357 55.570 58.100 -0.287 0.000 1.184 179 Y CB 1.150 39.308 38.460 -0.503 0.000 1.114 179 Y HN -0.088 nan 8.280 nan 0.000 0.650 180 P HA 0.243 nan 4.420 nan 0.000 0.274 180 P C -0.209 177.122 177.300 0.052 0.000 1.231 180 P CA -0.284 62.825 63.100 0.016 0.000 0.790 180 P CB 1.477 33.166 31.700 -0.019 0.000 0.951 181 S N 0.287 116.031 115.700 0.075 0.000 2.540 181 S HA 0.570 5.040 4.470 0.000 0.000 0.275 181 S C 0.711 175.327 174.600 0.026 0.000 1.123 181 S CA -0.266 57.986 58.200 0.088 0.000 0.907 181 S CB 1.059 64.387 63.200 0.214 0.000 1.081 181 S HN 0.350 nan 8.310 nan 0.000 0.476 182 A N 3.096 125.906 122.820 -0.016 0.000 2.172 182 A HA 0.213 4.533 4.320 0.000 0.000 0.216 182 A C 1.803 179.323 177.584 -0.106 0.000 1.154 182 A CA 1.436 53.441 52.037 -0.053 0.000 0.701 182 A CB -0.968 17.995 19.000 -0.062 0.000 0.789 182 A HN 1.158 nan 8.150 nan 0.000 0.465 183 G N -0.894 107.801 108.800 -0.176 0.000 2.813 183 G HA2 0.311 4.271 3.960 0.000 0.000 0.209 183 G HA3 0.311 4.271 3.960 0.000 0.000 0.209 183 G C 0.455 175.203 174.900 -0.253 0.000 1.150 183 G CA -0.053 44.811 45.100 -0.393 0.000 0.785 183 G HN 0.401 nan 8.290 nan 0.000 0.535 184 L N 0.683 121.871 121.223 -0.058 0.000 2.322 184 L HA 0.594 4.934 4.340 0.000 0.000 0.279 184 L C 1.127 178.003 176.870 0.008 0.000 1.036 184 L CA -0.956 53.896 54.840 0.020 0.000 0.807 184 L CB 1.747 43.857 42.059 0.085 0.000 1.226 184 L HN 0.093 nan 8.230 nan 0.000 0.433 185 G N 1.001 109.813 108.800 0.021 0.000 2.535 185 G HA2 0.551 4.511 3.960 0.000 0.000 0.282 185 G HA3 0.551 4.511 3.960 0.000 0.000 0.282 185 G C -0.356 174.563 174.900 0.033 0.000 1.350 185 G CA -0.332 44.780 45.100 0.021 0.000 1.039 185 G HN 0.756 nan 8.290 nan 0.000 0.509 186 A N -0.137 122.701 122.820 0.029 0.000 2.407 186 A HA 0.577 4.897 4.320 0.000 0.000 0.248 186 A C -2.174 175.436 177.584 0.044 0.000 1.082 186 A CA -0.892 51.165 52.037 0.032 0.000 0.785 186 A CB -0.012 19.003 19.000 0.025 0.000 1.020 186 A HN 0.392 nan 8.150 nan 0.000 0.489 187 P HA 0.261 nan 4.420 nan 0.000 0.263 187 P C 0.909 178.239 177.300 0.049 0.000 1.195 187 P CA 1.961 65.095 63.100 0.056 0.000 0.762 187 P CB 0.595 32.327 31.700 0.054 0.000 0.799 188 G N 2.703 111.536 108.800 0.055 0.000 2.141 188 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 188 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 188 G C 0.884 175.810 174.900 0.043 0.000 0.982 188 G CA 0.457 45.586 45.100 0.048 0.000 0.662 188 G HN 0.578 nan 8.290 nan 0.000 0.527 189 S N -1.662 114.064 115.700 0.044 0.000 2.511 189 S HA 0.263 4.734 4.470 0.000 0.000 0.214 189 S C 1.578 176.203 174.600 0.042 0.000 0.997 189 S CA 1.125 59.348 58.200 0.038 0.000 0.908 189 S CB 0.267 63.487 63.200 0.033 0.000 0.803 189 S HN 2.045 nan 8.310 nan 0.000 0.504 190 c N 1.445 120.077 118.600 0.053 0.000 4.235 190 c HA -0.137 4.433 4.570 0.000 0.000 0.301 190 c C -0.087 174.035 174.090 0.053 0.000 1.409 190 c CA 0.874 57.239 56.329 0.059 0.000 2.024 190 c CB -2.739 39.803 42.510 0.053 0.000 1.286 190 c HN 0.849 nan 8.230 nan 0.000 0.746 191 Q N 0.544 120.374 119.800 0.050 0.000 2.423 191 Q HA 0.755 5.095 4.340 0.000 0.000 0.278 191 Q C 0.137 176.161 176.000 0.041 0.000 1.097 191 Q CA 0.332 56.159 55.803 0.041 0.000 0.809 191 Q CB 1.937 30.692 28.738 0.029 0.000 1.391 191 Q HN 0.587 nan 8.270 nan 0.000 0.428 192 T N 0.234 114.807 114.554 0.032 0.000 2.814 192 T HA 0.807 5.157 4.350 0.000 0.000 0.284 192 T C 0.186 174.877 174.700 -0.015 0.000 0.998 192 T CA 0.224 62.333 62.100 0.016 0.000 0.935 192 T CB 0.401 69.279 68.868 0.017 0.000 1.167 192 T HN 0.685 nan 8.240 nan 0.000 0.545 193 G N -0.226 108.538 108.800 -0.060 0.000 3.099 193 G HA2 0.667 4.627 3.960 0.000 0.000 0.151 193 G HA3 0.667 4.627 3.960 0.000 0.000 0.151 193 G C -0.429 174.416 174.900 -0.091 0.000 1.265 193 G CA -0.092 44.964 45.100 -0.073 0.000 0.981 193 G HN 0.963 nan 8.290 nan 0.000 0.601 194 A N 0.218 122.972 122.820 -0.111 0.000 2.286 194 A HA 0.642 4.962 4.320 0.000 0.000 0.286 194 A C -1.083 176.407 177.584 -0.157 0.000 1.097 194 A CA -0.997 50.976 52.037 -0.107 0.000 0.821 194 A CB 0.910 19.857 19.000 -0.088 0.000 1.076 194 A HN 0.361 nan 8.150 nan 0.000 0.490 195 P HA 0.002 nan 4.420 nan 0.000 0.229 195 P C 0.473 177.646 177.300 -0.210 0.000 1.160 195 P CA 1.568 64.564 63.100 -0.173 0.000 0.777 195 P CB 0.007 31.642 31.700 -0.108 0.000 0.814 196 T N -2.736 111.726 114.554 -0.153 0.000 2.812 196 T HA 0.616 4.966 4.350 0.000 0.000 0.294 196 T C -1.361 173.277 174.700 -0.103 0.000 1.159 196 T CA -0.825 61.204 62.100 -0.120 0.000 1.008 196 T CB 2.694 71.515 68.868 -0.079 0.000 1.289 196 T HN 0.148 nan 8.240 nan 0.000 0.514 197 E N -0.428 119.722 120.200 -0.083 0.000 2.372 197 E HA 0.559 4.909 4.350 0.000 0.000 0.279 197 E C -1.716 174.789 176.600 -0.157 0.000 0.946 197 E CA -1.099 55.243 56.400 -0.096 0.000 0.769 197 E CB 1.841 31.502 29.700 -0.064 0.000 1.230 197 E HN 0.507 nan 8.360 nan 0.000 0.442 198 T N 1.812 116.276 114.554 -0.151 0.000 2.864 198 T HA 0.369 4.720 4.350 0.000 0.000 0.310 198 T C -0.786 173.807 174.700 -0.179 0.000 1.040 198 T CA -0.540 61.450 62.100 -0.184 0.000 0.977 198 T CB 0.855 69.654 68.868 -0.115 0.000 0.976 198 T HN 0.363 nan 8.240 nan 0.000 0.459 199 V N 2.094 121.849 119.914 -0.265 0.000 2.398 199 V HA 0.652 4.773 4.120 0.000 0.000 0.286 199 V C 1.331 177.348 176.094 -0.129 0.000 1.026 199 V CA -0.532 61.666 62.300 -0.170 0.000 0.868 199 V CB 0.924 32.657 31.823 -0.149 0.000 0.982 199 V HN 1.094 nan 8.190 nan 0.000 0.443 200 G N 3.295 112.048 108.800 -0.079 0.000 2.269 200 G HA2 0.005 3.966 3.960 0.000 0.000 0.277 200 G HA3 0.005 3.966 3.960 0.000 0.000 0.277 200 G C 1.155 176.022 174.900 -0.055 0.000 1.008 200 G CA 0.841 45.908 45.100 -0.055 0.000 0.774 200 G HN 2.372 nan 8.290 nan 0.000 0.511 201 G N -1.715 107.043 108.800 -0.070 0.000 2.176 201 G HA2 -0.254 3.707 3.960 0.000 0.000 0.232 201 G HA3 -0.254 3.707 3.960 0.000 0.000 0.232 201 G C -0.019 174.841 174.900 -0.067 0.000 0.986 201 G CA 0.318 45.383 45.100 -0.058 0.000 0.643 201 G HN 1.057 nan 8.290 nan 0.000 0.522 202 N N 1.116 119.752 118.700 -0.107 0.000 2.400 202 N HA 0.458 5.198 4.740 0.000 0.000 0.288 202 N C -0.561 174.809 175.510 -0.234 0.000 1.024 202 N CA -0.125 52.857 53.050 -0.114 0.000 0.894 202 N CB 1.535 39.985 38.487 -0.062 0.000 1.173 202 N HN 0.108 nan 8.380 nan 0.000 0.487 203 T N 1.447 115.928 114.554 -0.121 0.000 2.856 203 T HA 0.265 4.615 4.350 0.000 0.000 0.292 203 T C -0.285 174.418 174.700 0.004 0.000 0.980 203 T CA -0.126 61.904 62.100 -0.116 0.000 1.091 203 T CB 0.483 69.333 68.868 -0.030 0.000 0.936 203 T HN 0.373 nan 8.240 nan 0.000 0.503 204 H N 1.101 120.162 119.070 -0.015 0.000 2.538 204 H HA 0.428 4.984 4.556 0.000 0.000 0.353 204 H C -0.503 174.805 175.328 -0.033 0.000 1.109 204 H CA -1.090 54.955 56.048 -0.004 0.000 1.192 204 H CB 1.417 31.186 29.762 0.011 0.000 1.555 204 H HN 0.295 nan 8.280 nan 0.000 0.518 205 L N 4.815 126.102 121.223 0.106 0.000 2.281 205 L HA 0.272 4.612 4.340 0.000 0.000 0.285 205 L C -0.560 176.218 176.870 -0.153 0.000 1.074 205 L CA -0.383 54.416 54.840 -0.070 0.000 0.817 205 L CB 0.553 42.632 42.059 0.034 0.000 1.168 205 L HN 0.369 nan 8.230 nan 0.000 0.434 206 L N 4.508 125.528 121.223 -0.339 0.000 2.296 206 L HA 0.525 4.866 4.340 0.000 0.000 0.286 206 L C -1.005 175.650 176.870 -0.357 0.000 1.023 206 L CA -0.598 54.099 54.840 -0.238 0.000 0.812 206 L CB 1.015 42.836 42.059 -0.397 0.000 1.223 206 L HN 0.398 nan 8.230 nan 0.000 0.421 207 Y N 0.695 121.143 120.300 0.248 0.000 2.553 207 Y HA 0.672 5.222 4.550 0.000 0.000 0.347 207 Y C 0.034 176.105 175.900 0.286 0.000 1.019 207 Y CA -0.821 57.439 58.100 0.268 0.000 1.032 207 Y CB 2.568 41.243 38.460 0.357 0.000 1.284 207 Y HN 0.586 nan 8.280 nan 0.000 0.466 208 S N 0.549 116.521 115.700 0.454 0.000 2.547 208 S HA 0.787 5.257 4.470 0.000 0.000 0.270 208 S C -1.948 172.922 174.600 0.449 0.000 1.150 208 S CA -0.852 57.543 58.200 0.325 0.000 0.850 208 S CB 1.388 64.815 63.200 0.379 0.000 1.118 208 S HN 0.891 nan 8.310 nan 0.000 0.461 209 W N 0.663 122.124 121.300 0.268 0.000 3.213 209 W HA 0.915 5.575 4.660 0.000 0.000 0.318 209 W C -1.175 175.536 176.519 0.321 0.000 1.248 209 W CA -0.778 56.737 57.345 0.283 0.000 1.187 209 W CB 0.930 30.616 29.460 0.377 0.000 1.403 209 W HN 1.084 nan 8.180 nan 0.000 0.556 210 A N 1.292 124.474 122.820 0.603 0.000 2.498 210 A HA 0.901 5.221 4.320 0.000 0.000 0.298 210 A C -0.471 177.415 177.584 0.503 0.000 1.075 210 A CA -0.516 51.808 52.037 0.477 0.000 0.714 210 A CB 1.298 20.482 19.000 0.307 0.000 1.299 210 A HN 1.542 nan 8.150 nan 0.000 0.407 211 G N -0.059 109.044 108.800 0.506 0.000 2.348 211 G HA2 0.504 4.464 3.960 0.000 0.000 0.312 211 G HA3 0.504 4.464 3.960 0.000 0.000 0.312 211 G C 0.097 175.170 174.900 0.287 0.000 1.126 211 G CA 0.274 45.655 45.100 0.468 0.000 0.865 211 G HN 1.281 nan 8.290 nan 0.000 0.474 212 T N -0.717 113.953 114.554 0.192 0.000 3.584 212 T HA 0.497 4.847 4.350 0.000 0.000 0.259 212 T C 1.441 176.211 174.700 0.116 0.000 1.009 212 T CA 0.373 62.554 62.100 0.135 0.000 1.103 212 T CB 0.971 69.891 68.868 0.085 0.000 1.099 212 T HN 0.620 nan 8.240 nan 0.000 0.539 213 A N 1.888 124.802 122.820 0.157 0.000 1.883 213 A HA 0.161 4.481 4.320 0.000 0.000 0.217 213 A C 1.205 178.867 177.584 0.130 0.000 1.186 213 A CA 0.723 52.846 52.037 0.143 0.000 0.624 213 A CB -0.412 18.698 19.000 0.183 0.000 0.822 213 A HN 0.648 nan 8.150 nan 0.000 0.444 214 I N 1.579 122.234 120.570 0.140 0.000 2.406 214 I HA 0.158 4.328 4.170 0.000 0.000 0.293 214 I C -0.391 175.786 176.117 0.100 0.000 1.101 214 I CA 0.310 61.695 61.300 0.142 0.000 1.334 214 I CB -0.252 37.815 38.000 0.110 0.000 1.421 214 I HN 0.351 nan 8.210 nan 0.000 0.513 215 Q N 8.322 128.182 119.800 0.102 0.000 2.316 215 Q HA 0.463 4.803 4.340 0.000 0.000 0.264 215 Q C -2.374 173.666 176.000 0.066 0.000 0.987 215 Q CA -1.896 53.949 55.803 0.070 0.000 0.852 215 Q CB 2.494 31.265 28.738 0.056 0.000 1.287 215 Q HN 0.361 nan 8.270 nan 0.000 0.448 216 P HA -0.005 nan 4.420 nan 0.000 0.271 216 P C 0.286 177.606 177.300 0.033 0.000 1.216 216 P CA 0.190 63.310 63.100 0.032 0.000 0.771 216 P CB 1.051 32.762 31.700 0.019 0.000 0.864 217 T N 1.937 116.511 114.554 0.033 0.000 3.115 217 T HA 0.283 4.633 4.350 0.000 0.000 0.235 217 T C 1.012 175.718 174.700 0.010 0.000 0.999 217 T CA 0.327 62.442 62.100 0.025 0.000 1.276 217 T CB -0.410 68.477 68.868 0.032 0.000 0.967 217 T HN 0.534 nan 8.240 nan 0.000 0.420 218 I N -1.385 119.186 120.570 0.002 0.000 2.994 218 I HA 0.744 4.914 4.170 0.000 0.000 0.306 218 I C -1.169 174.939 176.117 -0.015 0.000 1.195 218 I CA -1.307 59.988 61.300 -0.009 0.000 1.001 218 I CB 2.558 40.544 38.000 -0.023 0.000 1.244 218 I HN 0.160 nan 8.210 nan 0.000 0.437 219 S N 3.389 119.080 115.700 -0.015 0.000 2.667 219 S HA 0.617 5.087 4.470 0.000 0.000 0.304 219 S C -0.736 173.853 174.600 -0.019 0.000 1.135 219 S CA -0.535 57.658 58.200 -0.011 0.000 1.125 219 S CB 0.710 63.915 63.200 0.008 0.000 0.996 219 S HN 0.875 nan 8.310 nan 0.000 0.474 220 V N 3.527 123.401 119.914 -0.066 0.000 2.435 220 V HA 0.712 4.832 4.120 0.000 0.000 0.290 220 V C 0.137 176.218 176.094 -0.021 0.000 1.030 220 V CA -0.465 61.746 62.300 -0.148 0.000 0.881 220 V CB 0.324 31.909 31.823 -0.397 0.000 0.983 220 V HN 0.845 nan 8.190 nan 0.000 0.445 221 F N 3.351 123.301 119.950 -0.000 0.000 3.034 221 F HA -0.154 4.373 4.527 0.000 0.000 0.286 221 F C 1.683 177.480 175.800 -0.004 0.000 0.804 221 F CA 1.462 59.461 58.000 -0.002 0.000 1.161 221 F CB -1.853 37.146 39.000 -0.002 0.000 1.317 221 F HN 1.676 nan 8.300 nan 0.000 0.453 222 G N -1.753 107.145 108.800 0.164 0.000 2.253 222 G HA2 -0.233 3.727 3.960 0.000 0.000 0.251 222 G HA3 -0.233 3.727 3.960 0.000 0.000 0.251 222 G C 0.086 175.020 174.900 0.056 0.000 0.998 222 G CA 0.015 45.167 45.100 0.088 0.000 0.621 222 G HN 0.687 nan 8.290 nan 0.000 0.524 223 V N 2.066 122.016 119.914 0.061 0.000 2.498 223 V HA 0.586 4.706 4.120 0.000 0.000 0.279 223 V C 0.579 176.672 176.094 -0.002 0.000 1.048 223 V CA 0.410 62.723 62.300 0.022 0.000 0.967 223 V CB 1.562 33.400 31.823 0.024 0.000 0.988 223 V HN 0.305 nan 8.190 nan 0.000 0.473 224 T N 4.104 118.650 114.554 -0.014 0.000 2.797 224 T HA 0.593 4.943 4.350 0.000 0.000 0.279 224 T C 0.421 175.107 174.700 -0.023 0.000 0.991 224 T CA -0.240 61.850 62.100 -0.016 0.000 0.979 224 T CB 1.534 70.394 68.868 -0.013 0.000 0.943 224 T HN 0.911 nan 8.240 nan 0.000 0.444 225 G N 1.111 109.906 108.800 -0.009 0.000 2.502 225 G HA2 0.729 4.689 3.960 0.000 0.000 0.305 225 G HA3 0.729 4.689 3.960 0.000 0.000 0.305 225 G C -0.909 174.012 174.900 0.035 0.000 1.190 225 G CA -0.699 44.408 45.100 0.012 0.000 0.933 225 G HN 0.971 nan 8.290 nan 0.000 0.503 226 A N -0.559 122.319 122.820 0.097 0.000 2.527 226 A HA 0.914 5.235 4.320 0.000 0.000 0.293 226 A C -0.214 177.586 177.584 0.360 0.000 1.117 226 A CA -0.593 51.542 52.037 0.163 0.000 0.723 226 A CB 1.648 20.687 19.000 0.066 0.000 1.313 226 A HN 0.927 nan 8.150 nan 0.000 0.411 227 T N 0.309 115.030 114.554 0.279 0.000 2.908 227 T HA 0.543 4.893 4.350 0.000 0.000 0.290 227 T C -1.355 173.440 174.700 0.158 0.000 1.034 227 T CA -0.468 61.728 62.100 0.160 0.000 1.010 227 T CB 1.650 70.549 68.868 0.052 0.000 1.068 227 T HN 0.558 nan 8.240 nan 0.000 0.481 228 D N 1.811 122.171 120.400 -0.065 0.000 2.467 228 D HA 0.199 4.839 4.640 0.000 0.000 0.220 228 D C 1.447 177.736 176.300 -0.019 0.000 1.103 228 D CA -0.455 53.537 54.000 -0.013 0.000 0.886 228 D CB 0.990 41.687 40.800 -0.173 0.000 1.025 228 D HN 0.645 nan 8.370 nan 0.000 0.514 229 T N -0.249 114.326 114.554 0.035 0.000 3.072 229 T HA -0.139 4.211 4.350 0.000 0.000 0.266 229 T C 1.757 176.474 174.700 0.029 0.000 1.127 229 T CA 1.049 63.162 62.100 0.022 0.000 1.107 229 T CB -0.164 68.722 68.868 0.029 0.000 0.910 229 T HN 0.243 nan 8.240 nan 0.000 0.513 230 S N 1.674 117.406 115.700 0.054 0.000 2.423 230 S HA -0.012 4.459 4.470 0.000 0.000 0.231 230 S C 1.204 175.830 174.600 0.043 0.000 1.014 230 S CA 0.549 58.796 58.200 0.079 0.000 0.965 230 S CB -1.028 62.252 63.200 0.133 0.000 0.785 230 S HN 0.825 nan 8.310 nan 0.000 0.495 231 T N -0.229 114.328 114.554 0.005 0.000 2.944 231 T HA 0.685 5.035 4.350 0.000 0.000 0.284 231 T C -0.042 174.640 174.700 -0.031 0.000 1.010 231 T CA -1.053 61.035 62.100 -0.019 0.000 1.025 231 T CB 0.907 69.744 68.868 -0.051 0.000 1.079 231 T HN 0.223 nan 8.240 nan 0.000 0.516 232 I N 2.341 122.893 120.570 -0.030 0.000 2.441 232 I HA 0.250 4.420 4.170 0.000 0.000 0.287 232 I C -2.118 173.969 176.117 -0.051 0.000 1.049 232 I CA -2.518 58.763 61.300 -0.032 0.000 1.381 232 I CB 0.961 38.947 38.000 -0.023 0.000 1.409 232 I HN 0.435 nan 8.210 nan 0.000 0.523 233 P HA 0.001 nan 4.420 nan 0.000 0.258 233 P C 0.482 177.740 177.300 -0.069 0.000 1.172 233 P CA 0.471 63.526 63.100 -0.074 0.000 0.762 233 P CB 0.308 31.973 31.700 -0.059 0.000 0.764 234 L N 1.606 122.775 121.223 -0.090 0.000 3.832 234 L HA -0.355 3.985 4.340 0.000 0.000 0.359 234 L C 1.683 178.519 176.870 -0.057 0.000 2.750 234 L CA 1.510 56.305 54.840 -0.075 0.000 2.342 234 L CB -1.971 40.053 42.059 -0.058 0.000 2.206 234 L HN 0.152 nan 8.230 nan 0.000 0.725 235 V N -0.384 119.503 119.914 -0.045 0.000 3.217 235 V HA -0.048 4.072 4.120 0.000 0.000 0.264 235 V C 1.112 177.187 176.094 -0.032 0.000 1.135 235 V CA 1.126 63.406 62.300 -0.034 0.000 1.142 235 V CB -0.531 31.276 31.823 -0.027 0.000 0.754 235 V HN 0.415 nan 8.190 nan 0.000 0.484 236 D N 0.820 121.198 120.400 -0.037 0.000 2.531 236 D HA -0.019 4.621 4.640 0.000 0.000 0.239 236 D C -1.503 174.780 176.300 -0.029 0.000 1.144 236 D CA -1.049 52.933 54.000 -0.031 0.000 0.869 236 D CB 1.798 42.577 40.800 -0.035 0.000 1.160 236 D HN 0.118 nan 8.370 nan 0.000 0.484 237 P HA -0.103 nan 4.420 nan 0.000 0.219 237 P C 0.897 178.182 177.300 -0.026 0.000 1.146 237 P CA 1.181 64.267 63.100 -0.022 0.000 0.808 237 P CB 0.183 31.872 31.700 -0.018 0.000 0.779 238 A N -0.389 122.416 122.820 -0.025 0.000 2.019 238 A HA -0.237 4.083 4.320 0.000 0.000 0.219 238 A C 1.957 179.522 177.584 -0.032 0.000 1.164 238 A CA 1.790 53.810 52.037 -0.029 0.000 0.644 238 A CB -1.609 17.378 19.000 -0.021 0.000 0.805 238 A HN 0.269 nan 8.150 nan 0.000 0.449 239 N N -0.406 118.274 118.700 -0.034 0.000 2.381 239 N HA 0.021 4.761 4.740 0.000 0.000 0.182 239 N C 1.654 177.147 175.510 -0.029 0.000 1.025 239 N CA 0.805 53.834 53.050 -0.034 0.000 0.888 239 N CB -0.101 38.359 38.487 -0.045 0.000 0.965 239 N HN 0.541 nan 8.380 nan 0.000 0.438 240 A N 0.271 123.073 122.820 -0.029 0.000 1.973 240 A HA 0.190 4.511 4.320 0.000 0.000 0.210 240 A C 1.877 179.443 177.584 -0.030 0.000 1.200 240 A CA 0.165 52.187 52.037 -0.026 0.000 0.707 240 A CB -0.069 18.917 19.000 -0.023 0.000 0.862 240 A HN 0.083 nan 8.150 nan 0.000 0.461 241 L N -0.451 120.751 121.223 -0.035 0.000 2.341 241 L HA 0.091 4.431 4.340 0.000 0.000 0.214 241 L C 0.177 177.014 176.870 -0.057 0.000 1.115 241 L CA 0.520 55.334 54.840 -0.043 0.000 0.820 241 L CB 0.090 42.124 42.059 -0.042 0.000 0.944 241 L HN 0.257 nan 8.230 nan 0.000 0.452 242 D N -0.350 120.017 120.400 -0.056 0.000 2.469 242 D HA 0.208 4.848 4.640 0.000 0.000 0.251 242 D C -2.010 174.258 176.300 -0.054 0.000 1.173 242 D CA -2.080 51.878 54.000 -0.070 0.000 0.882 242 D CB 1.965 42.717 40.800 -0.080 0.000 1.129 242 D HN -0.212 nan 8.370 nan 0.000 0.549 243 P HA -0.109 nan 4.420 nan 0.000 0.223 243 P C 1.148 178.428 177.300 -0.033 0.000 1.144 243 P CA 0.871 63.948 63.100 -0.038 0.000 0.783 243 P CB 0.243 31.919 31.700 -0.041 0.000 0.771 244 S N -2.900 112.772 115.700 -0.047 0.000 2.496 244 S HA -0.043 4.427 4.470 0.000 0.000 0.224 244 S C 1.698 176.290 174.600 -0.013 0.000 0.996 244 S CA 0.980 59.156 58.200 -0.039 0.000 0.927 244 S CB -1.555 61.608 63.200 -0.061 0.000 0.774 244 S HN 0.083 nan 8.310 nan 0.000 0.524 245 T N 3.319 117.867 114.554 -0.010 0.000 2.622 245 T HA 0.012 4.362 4.350 0.000 0.000 0.266 245 T C 1.554 176.288 174.700 0.057 0.000 1.047 245 T CA 1.313 63.422 62.100 0.015 0.000 1.159 245 T CB -0.459 68.405 68.868 -0.006 0.000 0.863 245 T HN 0.204 nan 8.240 nan 0.000 0.422 246 L N 1.027 122.279 121.223 0.049 0.000 2.141 246 L HA 0.195 4.535 4.340 0.000 0.000 0.209 246 L C 2.769 179.713 176.870 0.124 0.000 1.094 246 L CA 1.157 56.062 54.840 0.108 0.000 0.763 246 L CB -1.587 40.511 42.059 0.063 0.000 0.908 246 L HN 0.267 nan 8.230 nan 0.000 0.437 247 A N -0.800 122.049 122.820 0.048 0.000 1.902 247 A HA -0.157 4.164 4.320 0.000 0.000 0.217 247 A C 2.280 179.845 177.584 -0.031 0.000 1.181 247 A CA 1.458 53.498 52.037 0.005 0.000 0.623 247 A CB -0.629 18.359 19.000 -0.020 0.000 0.818 247 A HN 0.390 nan 8.150 nan 0.000 0.443 248 L N -1.900 119.317 121.223 -0.009 0.000 2.291 248 L HA -0.050 4.290 4.340 0.000 0.000 0.214 248 L C 2.345 179.206 176.870 -0.015 0.000 1.120 248 L CA 0.785 55.597 54.840 -0.046 0.000 0.799 248 L CB -0.373 41.686 42.059 -0.001 0.000 0.925 248 L HN 0.530 nan 8.230 nan 0.000 0.446 249 F N 0.877 120.794 119.950 -0.056 0.000 2.186 249 F HA -0.024 4.504 4.527 0.000 0.000 0.299 249 F C 2.106 177.873 175.800 -0.055 0.000 1.090 249 F CA 1.317 59.292 58.000 -0.041 0.000 1.307 249 F CB -0.560 38.425 39.000 -0.025 0.000 1.019 249 F HN -0.056 nan 8.300 nan 0.000 0.489 250 G N -0.587 108.043 108.800 -0.284 0.000 2.394 250 G HA2 -0.241 3.720 3.960 0.000 0.000 0.214 250 G HA3 -0.241 3.720 3.960 0.000 0.000 0.214 250 G C 1.637 176.362 174.900 -0.292 0.000 1.176 250 G CA 1.338 46.244 45.100 -0.324 0.000 0.786 250 G HN 0.464 nan 8.290 nan 0.000 0.533 251 T N -1.231 113.147 114.554 -0.293 0.000 2.915 251 T HA 0.097 4.448 4.350 0.000 0.000 0.269 251 T C 2.406 176.898 174.700 -0.347 0.000 1.071 251 T CA 1.484 63.314 62.100 -0.450 0.000 1.132 251 T CB -0.373 67.944 68.868 -0.919 0.000 0.878 251 T HN 0.213 nan 8.240 nan 0.000 0.479 252 G N 0.992 109.615 108.800 -0.295 0.000 2.422 252 G HA2 -0.105 3.856 3.960 0.000 0.000 0.218 252 G HA3 -0.105 3.856 3.960 0.000 0.000 0.218 252 G C 1.627 176.386 174.900 -0.234 0.000 1.140 252 G CA 1.157 46.131 45.100 -0.210 0.000 0.775 252 G HN 0.531 nan 8.290 nan 0.000 0.545 253 T N 0.638 114.968 114.554 -0.373 0.000 2.857 253 T HA -0.037 4.313 4.350 0.000 0.000 0.266 253 T C 2.564 177.136 174.700 -0.214 0.000 1.048 253 T CA 0.904 62.799 62.100 -0.341 0.000 1.139 253 T CB -0.059 68.515 68.868 -0.490 0.000 0.874 253 T HN 0.065 nan 8.240 nan 0.000 0.455 254 V N 1.787 121.583 119.914 -0.197 0.000 2.295 254 V HA -0.188 3.932 4.120 0.000 0.000 0.246 254 V C 2.511 178.528 176.094 -0.129 0.000 1.049 254 V CA 1.643 63.822 62.300 -0.203 0.000 1.024 254 V CB -0.585 31.108 31.823 -0.216 0.000 0.648 254 V HN 0.484 nan 8.190 nan 0.000 0.447 255 M N -0.705 118.869 119.600 -0.043 0.000 2.080 255 M HA -0.187 4.293 4.480 0.000 0.000 0.260 255 M C 2.271 178.556 176.300 -0.025 0.000 1.068 255 M CA 1.754 57.054 55.300 0.001 0.000 1.109 255 M CB -0.621 31.991 32.600 0.020 0.000 1.342 255 M HN 0.237 nan 8.290 nan 0.000 0.405 256 V N 0.899 120.784 119.914 -0.048 0.000 2.392 256 V HA -0.264 3.856 4.120 0.000 0.000 0.249 256 V C 1.816 177.887 176.094 -0.039 0.000 1.059 256 V CA 1.593 63.873 62.300 -0.034 0.000 1.051 256 V CB -0.805 30.994 31.823 -0.041 0.000 0.658 256 V HN 0.490 nan 8.190 nan 0.000 0.455 257 N N -0.065 118.595 118.700 -0.067 0.000 2.521 257 N HA -0.020 4.720 4.740 0.000 0.000 0.188 257 N C 1.406 176.883 175.510 -0.056 0.000 1.146 257 N CA 0.457 53.467 53.050 -0.066 0.000 0.893 257 N CB 0.040 38.469 38.487 -0.097 0.000 0.975 257 N HN 0.392 nan 8.380 nan 0.000 0.451 258 R N -0.499 119.975 120.500 -0.043 0.000 2.432 258 R HA 0.167 4.507 4.340 0.000 0.000 0.260 258 R C 0.757 177.060 176.300 0.005 0.000 0.935 258 R CA 0.034 56.123 56.100 -0.019 0.000 1.080 258 R CB 0.298 30.591 30.300 -0.011 0.000 1.155 258 R HN 0.146 nan 8.270 nan 0.000 0.531 259 G N 1.269 110.071 108.800 0.003 0.000 2.136 259 G HA2 -0.330 3.631 3.960 0.000 0.000 0.242 259 G HA3 -0.330 3.631 3.960 0.000 0.000 0.242 259 G C 0.888 175.801 174.900 0.023 0.000 0.989 259 G CA 0.764 45.872 45.100 0.014 0.000 0.682 259 G HN 0.410 nan 8.290 nan 0.000 0.522 260 S N -0.261 115.453 115.700 0.023 0.000 2.453 260 S HA 0.406 4.876 4.470 0.000 0.000 0.231 260 S C 2.147 176.768 174.600 0.036 0.000 1.005 260 S CA 1.381 59.601 58.200 0.034 0.000 0.949 260 S CB -0.037 63.185 63.200 0.037 0.000 0.774 260 S HN 2.567 nan 8.310 nan 0.000 0.510 261 G N 1.129 109.946 108.800 0.028 0.000 2.642 261 G HA2 -0.231 3.729 3.960 0.000 0.000 0.231 261 G HA3 -0.231 3.729 3.960 0.000 0.000 0.231 261 G C -0.855 174.067 174.900 0.036 0.000 1.338 261 G CA -0.323 44.795 45.100 0.031 0.000 0.883 261 G HN 0.725 nan 8.290 nan 0.000 0.570 262 Q N 1.194 121.020 119.800 0.043 0.000 2.304 262 Q HA 0.340 4.680 4.340 0.000 0.000 0.301 262 Q C 0.883 176.922 176.000 0.065 0.000 1.063 262 Q CA 1.117 56.953 55.803 0.054 0.000 0.947 262 Q CB 0.230 29.001 28.738 0.056 0.000 1.201 262 Q HN 0.849 nan 8.270 nan 0.000 0.389 263 N N 0.891 119.634 118.700 0.073 0.000 3.243 263 N HA 0.146 4.886 4.740 0.000 0.000 0.280 263 N C -1.124 174.451 175.510 0.108 0.000 1.545 263 N CA -0.554 52.545 53.050 0.081 0.000 0.854 263 N CB 1.033 39.547 38.487 0.044 0.000 1.612 263 N HN 0.538 nan 8.380 nan 0.000 0.577 264 D N -2.858 117.613 120.400 0.118 0.000 2.501 264 D HA 0.302 4.942 4.640 0.000 0.000 0.224 264 D C 1.043 177.405 176.300 0.103 0.000 1.202 264 D CA 0.441 54.542 54.000 0.168 0.000 0.829 264 D CB 0.018 40.989 40.800 0.284 0.000 1.023 264 D HN 0.984 nan 8.370 nan 0.000 0.499 265 G N 0.033 108.835 108.800 0.003 0.000 2.491 265 G HA2 -0.262 3.698 3.960 0.000 0.000 0.203 265 G HA3 -0.262 3.698 3.960 0.000 0.000 0.203 265 G C 0.805 175.565 174.900 -0.233 0.000 1.052 265 G CA 0.466 45.504 45.100 -0.103 0.000 0.675 265 G HN 0.926 nan 8.290 nan 0.000 0.504 266 V N -2.396 117.381 119.914 -0.228 0.000 3.359 266 V HA 0.671 4.792 4.120 0.000 0.000 0.270 266 V C 0.322 176.328 176.094 -0.147 0.000 1.583 266 V CA 0.483 62.629 62.300 -0.256 0.000 1.019 266 V CB 0.876 32.460 31.823 -0.398 0.000 0.831 266 V HN 0.752 nan 8.190 nan 0.000 0.426 267 V N 2.547 122.401 119.914 -0.100 0.000 2.531 267 V HA 0.711 4.832 4.120 0.000 0.000 0.301 267 V C 0.439 176.572 176.094 0.065 0.000 1.034 267 V CA 0.214 62.515 62.300 0.001 0.000 0.865 267 V CB 1.711 33.562 31.823 0.046 0.000 0.995 267 V HN 0.584 nan 8.190 nan 0.000 0.424 268 S N 3.856 119.598 115.700 0.070 0.000 2.645 268 S HA 0.310 4.780 4.470 0.000 0.000 0.266 268 S C 1.066 175.730 174.600 0.107 0.000 1.258 268 S CA -0.222 58.027 58.200 0.082 0.000 0.990 268 S CB 1.176 64.418 63.200 0.070 0.000 0.967 268 S HN 0.758 nan 8.310 nan 0.000 0.556 269 K N -0.235 120.228 120.400 0.104 0.000 2.026 269 K HA -0.103 4.218 4.320 0.000 0.000 0.208 269 K C 2.107 178.778 176.600 0.118 0.000 1.048 269 K CA 1.638 57.995 56.287 0.116 0.000 0.929 269 K CB -0.704 31.851 32.500 0.092 0.000 0.713 269 K HN 0.778 nan 8.250 nan 0.000 0.439 270 c N 0.227 118.886 118.600 0.100 0.000 2.413 270 c HA -0.074 4.497 4.570 0.000 0.000 0.277 270 c C 3.049 177.214 174.090 0.124 0.000 1.265 270 c CA 1.269 57.658 56.329 0.100 0.000 1.752 270 c CB -0.834 41.725 42.510 0.081 0.000 1.998 270 c HN 0.617 nan 8.230 nan 0.000 0.489 271 S N 0.409 116.184 115.700 0.126 0.000 2.402 271 S HA -0.030 4.440 4.470 0.000 0.000 0.229 271 S C 1.935 176.663 174.600 0.212 0.000 1.021 271 S CA 1.313 59.601 58.200 0.147 0.000 0.974 271 S CB -0.229 63.035 63.200 0.106 0.000 0.800 271 S HN 0.609 nan 8.310 nan 0.000 0.484 272 A N 1.062 124.007 122.820 0.208 0.000 2.119 272 A HA 0.313 4.633 4.320 0.000 0.000 0.217 272 A C 0.793 178.588 177.584 0.351 0.000 1.153 272 A CA 0.113 52.312 52.037 0.270 0.000 0.692 272 A CB -0.501 18.630 19.000 0.218 0.000 0.799 272 A HN 0.548 nan 8.150 nan 0.000 0.458 273 L N -0.122 121.258 121.223 0.261 0.000 2.513 273 L HA 0.254 4.594 4.340 0.000 0.000 0.272 273 L C -0.289 176.701 176.870 0.200 0.000 1.187 273 L CA 0.346 55.313 54.840 0.212 0.000 0.895 273 L CB -0.209 41.935 42.059 0.141 0.000 1.147 273 L HN 0.467 nan 8.230 nan 0.000 0.483 274 Y N 2.929 123.227 120.300 -0.004 0.000 2.409 274 Y HA 0.460 5.011 4.550 0.000 0.000 0.321 274 Y C 0.357 176.242 175.900 -0.025 0.000 1.209 274 Y CA 0.067 58.088 58.100 -0.131 0.000 1.086 274 Y CB 0.991 39.194 38.460 -0.428 0.000 1.320 274 Y HN 0.790 nan 8.280 nan 0.000 0.440 275 G N 4.230 112.677 108.800 -0.589 0.000 2.596 275 G HA2 -0.394 3.566 3.960 0.000 0.000 0.295 275 G HA3 -0.394 3.566 3.960 0.000 0.000 0.295 275 G C -0.311 174.493 174.900 -0.159 0.000 1.240 275 G CA 0.527 45.335 45.100 -0.487 0.000 0.985 275 G HN 1.102 nan 8.290 nan 0.000 0.555 276 Q N 0.286 120.021 119.800 -0.108 0.000 2.348 276 Q HA 0.494 4.834 4.340 0.000 0.000 0.251 276 Q C 0.071 176.189 176.000 0.197 0.000 1.113 276 Q CA -0.301 55.526 55.803 0.040 0.000 0.902 276 Q CB 0.661 29.414 28.738 0.025 0.000 1.333 276 Q HN 0.701 nan 8.270 nan 0.000 0.457 277 V N 7.381 127.392 119.914 0.162 0.000 2.397 277 V HA -0.020 4.101 4.120 0.000 0.000 0.262 277 V C 1.166 177.392 176.094 0.220 0.000 1.047 277 V CA 0.219 62.646 62.300 0.212 0.000 1.003 277 V CB 0.223 32.137 31.823 0.152 0.000 1.037 277 V HN 0.932 nan 8.190 nan 0.000 0.480 278 L N 3.453 124.861 121.223 0.308 0.000 2.240 278 L HA 0.138 4.478 4.340 0.000 0.000 0.211 278 L C 0.986 177.915 176.870 0.098 0.000 1.106 278 L CA 1.050 56.032 54.840 0.236 0.000 0.793 278 L CB 0.154 42.395 42.059 0.303 0.000 0.927 278 L HN 0.744 nan 8.230 nan 0.000 0.446 279 S N -1.645 114.123 115.700 0.112 0.000 2.669 279 S HA 0.177 4.647 4.470 0.000 0.000 0.304 279 S C 0.007 174.583 174.600 -0.039 0.000 1.021 279 S CA -0.145 57.984 58.200 -0.119 0.000 0.854 279 S CB 1.019 63.881 63.200 -0.563 0.000 1.048 279 S HN 0.161 nan 8.310 nan 0.000 0.452 280 T N 0.379 114.880 114.554 -0.088 0.000 3.200 280 T HA 0.351 4.701 4.350 0.000 0.000 0.284 280 T C 0.808 175.456 174.700 -0.086 0.000 1.009 280 T CA 0.229 62.331 62.100 0.003 0.000 0.907 280 T CB 0.198 69.100 68.868 0.057 0.000 1.120 280 T HN 0.325 nan 8.240 nan 0.000 0.534 281 S N 0.336 115.868 115.700 -0.281 0.000 2.511 281 S HA 0.283 4.753 4.470 0.000 0.000 0.214 281 S C -0.169 174.246 174.600 -0.307 0.000 0.997 281 S CA -0.569 57.470 58.200 -0.268 0.000 0.908 281 S CB -0.270 62.757 63.200 -0.288 0.000 0.803 281 S HN 0.587 nan 8.310 nan 0.000 0.504 282 Y N 3.196 123.299 120.300 -0.327 0.000 2.810 282 Y HA 0.002 4.553 4.550 0.000 0.000 0.332 282 Y C 0.939 176.565 175.900 -0.457 0.000 1.243 282 Y CA -0.163 57.529 58.100 -0.681 0.000 1.537 282 Y CB -0.088 37.532 38.460 -1.400 0.000 1.265 282 Y HN -0.024 nan 8.280 nan 0.000 0.572 283 K N 4.436 124.683 120.400 -0.256 0.000 2.307 283 K HA 0.093 4.413 4.320 0.000 0.000 0.240 283 K C -1.196 175.505 176.600 0.168 0.000 1.214 283 K CA -0.120 56.151 56.287 -0.026 0.000 1.149 283 K CB 0.015 32.517 32.500 0.003 0.000 1.668 283 K HN 0.432 nan 8.250 nan 0.000 0.314 284 W N 1.277 122.657 121.300 0.132 0.000 3.032 284 W HA 0.180 4.841 4.660 0.001 0.000 0.335 284 W C 0.130 176.715 176.519 0.110 0.000 1.154 284 W CA -1.727 55.680 57.345 0.103 0.000 1.204 284 W CB 0.644 30.170 29.460 0.109 0.000 1.416 284 W HN 0.325 nan 8.180 nan 0.000 0.521 285 N N -0.717 118.165 118.700 0.303 0.000 2.448 285 N HA 0.120 4.860 4.740 0.000 0.000 0.274 285 N C 0.820 176.466 175.510 0.227 0.000 1.239 285 N CA -0.169 53.013 53.050 0.219 0.000 0.982 285 N CB 0.351 38.921 38.487 0.137 0.000 1.199 285 N HN 0.447 nan 8.380 nan 0.000 0.576 286 H N -0.957 118.166 119.070 0.088 0.000 2.422 286 H HA 0.067 4.623 4.556 0.000 0.000 0.298 286 H C 1.249 176.606 175.328 0.049 0.000 1.098 286 H CA 1.769 57.877 56.048 0.099 0.000 1.315 286 H CB 0.021 29.815 29.762 0.053 0.000 1.382 286 H HN 0.483 nan 8.280 nan 0.000 0.523 287 L N -0.554 120.660 121.223 -0.015 0.000 2.375 287 L HA -0.043 4.297 4.340 0.000 0.000 0.215 287 L C 1.545 178.224 176.870 -0.318 0.000 1.108 287 L CA 0.455 55.173 54.840 -0.203 0.000 0.830 287 L CB -0.068 41.895 42.059 -0.160 0.000 0.959 287 L HN 0.253 nan 8.230 nan 0.000 0.457 288 D N 0.685 120.924 120.400 -0.268 0.000 2.218 288 D HA -0.181 4.460 4.640 0.000 0.000 0.204 288 D C 1.868 177.685 176.300 -0.806 0.000 0.976 288 D CA 1.007 54.740 54.000 -0.445 0.000 0.853 288 D CB 0.077 40.662 40.800 -0.359 0.000 0.939 288 D HN 0.405 nan 8.370 nan 0.000 0.481 289 E N 0.349 120.131 120.200 -0.698 0.000 2.160 289 E HA -0.136 4.214 4.350 0.000 0.000 0.195 289 E C 1.693 177.893 176.600 -0.667 0.000 0.991 289 E CA 0.712 56.661 56.400 -0.751 0.000 0.810 289 E CB -0.101 29.417 29.700 -0.302 0.000 0.742 289 E HN 0.492 nan 8.360 nan 0.000 0.466 290 I N -1.985 118.151 120.570 -0.722 0.000 3.856 290 I HA 0.309 4.479 4.170 0.000 0.000 0.333 290 I C 0.011 175.912 176.117 -0.360 0.000 1.525 290 I CA -0.501 60.429 61.300 -0.617 0.000 1.173 290 I CB -0.001 37.377 38.000 -1.036 0.000 1.175 290 I HN -0.107 nan 8.210 nan 0.000 0.424 291 N N 2.029 120.518 118.700 -0.352 0.000 2.721 291 N HA -0.206 4.535 4.740 0.000 0.000 0.249 291 N C -0.305 175.092 175.510 -0.187 0.000 1.072 291 N CA 0.840 53.769 53.050 -0.202 0.000 0.710 291 N CB -0.494 37.983 38.487 -0.017 0.000 0.993 291 N HN 0.618 nan 8.380 nan 0.000 0.547 292 Q N 0.068 119.690 119.800 -0.297 0.000 2.221 292 Q HA 0.502 4.842 4.340 0.000 0.000 0.242 292 Q C 0.485 176.305 176.000 -0.299 0.000 0.940 292 Q CA -0.696 54.917 55.803 -0.318 0.000 0.896 292 Q CB 0.823 29.347 28.738 -0.357 0.000 1.226 292 Q HN 0.386 nan 8.270 nan 0.000 0.463 293 L N 1.786 122.802 121.223 -0.345 0.000 3.159 293 L HA -0.224 4.117 4.340 0.000 0.000 0.681 293 L C -0.220 176.415 176.870 -0.391 0.000 1.292 293 L CA 0.232 54.885 54.840 -0.312 0.000 1.187 293 L CB -1.136 40.797 42.059 -0.210 0.000 1.853 293 L HN 0.795 nan 8.230 nan 0.000 0.893 294 L N 0.245 121.054 121.223 -0.689 0.000 3.660 294 L HA -0.271 4.069 4.340 0.000 0.000 0.440 294 L C 1.525 177.997 176.870 -0.664 0.000 1.262 294 L CA 0.881 55.082 54.840 -1.065 0.000 0.837 294 L CB -2.149 39.599 42.059 -0.518 0.000 1.689 294 L HN 1.134 nan 8.230 nan 0.000 0.890 295 G N -1.228 107.268 108.800 -0.507 0.000 2.168 295 G HA2 -0.273 3.688 3.960 0.000 0.000 0.257 295 G HA3 -0.273 3.688 3.960 0.000 0.000 0.257 295 G C 0.168 175.008 174.900 -0.101 0.000 0.997 295 G CA 0.185 45.220 45.100 -0.108 0.000 0.708 295 G HN 0.386 nan 8.290 nan 0.000 0.520 296 V N 1.353 121.177 119.914 -0.149 0.000 2.465 296 V HA 0.745 4.865 4.120 0.000 0.000 0.279 296 V C 0.711 176.754 176.094 -0.085 0.000 1.045 296 V CA 0.211 62.453 62.300 -0.097 0.000 0.938 296 V CB 1.213 32.976 31.823 -0.099 0.000 0.986 296 V HN 0.778 nan 8.190 nan 0.000 0.467 297 R N 3.081 123.556 120.500 -0.043 0.000 2.774 297 R HA 0.764 5.104 4.340 0.000 0.000 0.272 297 R C 0.029 176.340 176.300 0.017 0.000 1.000 297 R CA -0.776 55.316 56.100 -0.013 0.000 0.906 297 R CB 1.487 31.787 30.300 -0.000 0.000 1.227 297 R HN 0.708 nan 8.270 nan 0.000 0.468 298 G N -0.171 108.654 108.800 0.042 0.000 2.594 298 G HA2 0.309 4.269 3.960 0.000 0.000 0.243 298 G HA3 0.309 4.269 3.960 0.000 0.000 0.243 298 G C 0.964 175.891 174.900 0.046 0.000 1.229 298 G CA -0.235 44.887 45.100 0.036 0.000 0.843 298 G HN 0.795 nan 8.290 nan 0.000 0.578 299 A N 1.116 123.951 122.820 0.026 0.000 1.986 299 A HA -0.175 4.146 4.320 0.000 0.000 0.220 299 A C 2.015 179.621 177.584 0.036 0.000 1.171 299 A CA 1.965 54.017 52.037 0.024 0.000 0.640 299 A CB -0.401 18.605 19.000 0.009 0.000 0.811 299 A HN 0.769 nan 8.150 nan 0.000 0.451 300 N N -0.632 118.094 118.700 0.042 0.000 2.325 300 N HA 0.350 5.090 4.740 0.000 0.000 0.182 300 N C 0.459 176.011 175.510 0.070 0.000 1.088 300 N CA 0.198 53.273 53.050 0.042 0.000 0.879 300 N CB 0.113 38.614 38.487 0.024 0.000 0.983 300 N HN 0.447 nan 8.380 nan 0.000 0.471 301 A N 1.226 124.123 122.820 0.128 0.000 2.477 301 A HA 0.157 4.477 4.320 0.000 0.000 0.246 301 A C 0.170 177.913 177.584 0.266 0.000 1.078 301 A CA -0.173 52.012 52.037 0.248 0.000 0.770 301 A CB 0.277 19.518 19.000 0.402 0.000 1.011 301 A HN 0.135 nan 8.150 nan 0.000 0.494 302 E N 0.708 121.074 120.200 0.277 0.000 2.392 302 E HA 0.200 4.550 4.350 0.000 0.000 0.256 302 E C -0.215 176.653 176.600 0.446 0.000 1.145 302 E CA -0.138 56.418 56.400 0.260 0.000 0.929 302 E CB 0.457 30.187 29.700 0.049 0.000 0.998 302 E HN 0.595 nan 8.360 nan 0.000 0.442 303 D N 1.931 122.473 120.400 0.238 0.000 2.344 303 D HA 0.029 4.669 4.640 0.000 0.000 0.253 303 D C -1.663 174.737 176.300 0.167 0.000 1.255 303 D CA -2.041 52.053 54.000 0.156 0.000 0.894 303 D CB 0.794 41.645 40.800 0.085 0.000 1.067 303 D HN 0.111 nan 8.370 nan 0.000 0.492 304 P HA -0.125 nan 4.420 nan 0.000 0.221 304 P C 1.467 178.758 177.300 -0.014 0.000 1.150 304 P CA 0.313 63.333 63.100 -0.133 0.000 0.800 304 P CB 0.503 31.813 31.700 -0.650 0.000 0.787 305 V N 0.745 120.665 119.914 0.010 0.000 2.453 305 V HA -0.153 3.968 4.120 0.000 0.000 0.247 305 V C 2.838 178.971 176.094 0.066 0.000 1.048 305 V CA 1.999 64.329 62.300 0.050 0.000 1.049 305 V CB -1.532 30.314 31.823 0.038 0.000 0.672 305 V HN 0.108 nan 8.190 nan 0.000 0.457 306 A N -0.342 122.511 122.820 0.055 0.000 1.929 306 A HA -0.105 4.215 4.320 0.000 0.000 0.216 306 A C 2.371 179.989 177.584 0.057 0.000 1.176 306 A CA 1.664 53.734 52.037 0.054 0.000 0.628 306 A CB -0.513 18.511 19.000 0.040 0.000 0.816 306 A HN 0.315 nan 8.150 nan 0.000 0.444 307 V N 0.230 120.160 119.914 0.026 0.000 2.343 307 V HA -0.256 3.865 4.120 0.000 0.000 0.247 307 V C 2.395 178.475 176.094 -0.024 0.000 1.051 307 V CA 2.060 64.310 62.300 -0.084 0.000 1.036 307 V CB -0.594 31.093 31.823 -0.226 0.000 0.654 307 V HN 0.577 nan 8.190 nan 0.000 0.451 308 I N -0.556 120.094 120.570 0.134 0.000 2.252 308 I HA -0.197 3.973 4.170 0.000 0.000 0.245 308 I C 2.719 178.975 176.117 0.232 0.000 1.102 308 I CA 1.426 62.899 61.300 0.287 0.000 1.385 308 I CB -0.437 37.747 38.000 0.306 0.000 1.064 308 I HN 0.200 nan 8.210 nan 0.000 0.414 309 R N 0.710 121.316 120.500 0.176 0.000 2.073 309 R HA -0.161 4.179 4.340 0.000 0.000 0.234 309 R C 2.209 178.655 176.300 0.245 0.000 1.134 309 R CA 2.080 58.300 56.100 0.200 0.000 0.952 309 R CB -0.338 30.077 30.300 0.191 0.000 0.850 309 R HN 0.240 nan 8.270 nan 0.000 0.433 310 T N -0.009 114.681 114.554 0.226 0.000 2.833 310 T HA -0.170 4.181 4.350 0.000 0.000 0.269 310 T C 1.553 176.304 174.700 0.086 0.000 1.054 310 T CA 1.317 63.534 62.100 0.196 0.000 1.135 310 T CB -0.361 68.589 68.868 0.137 0.000 0.869 310 T HN 0.455 nan 8.240 nan 0.000 0.466 311 H N 0.521 119.597 119.070 0.009 0.000 2.395 311 H HA 0.129 4.685 4.556 0.000 0.000 0.299 311 H C 2.413 177.725 175.328 -0.027 0.000 1.070 311 H CA 1.043 57.090 56.048 -0.002 0.000 1.356 311 H CB 0.005 29.861 29.762 0.157 0.000 1.401 311 H HN 0.364 nan 8.280 nan 0.000 0.524 312 A N 1.074 123.869 122.820 -0.040 0.000 1.933 312 A HA -0.239 4.081 4.320 0.000 0.000 0.218 312 A C 2.214 179.660 177.584 -0.230 0.000 1.175 312 A CA 1.834 53.798 52.037 -0.123 0.000 0.628 312 A CB -0.696 18.289 19.000 -0.025 0.000 0.814 312 A HN 0.570 nan 8.150 nan 0.000 0.444 313 N N -0.438 118.067 118.700 -0.325 0.000 2.216 313 N HA -0.163 4.577 4.740 0.000 0.000 0.183 313 N C 1.881 177.208 175.510 -0.305 0.000 1.017 313 N CA 1.428 54.183 53.050 -0.491 0.000 0.861 313 N CB -0.279 37.581 38.487 -1.044 0.000 0.986 313 N HN 0.506 nan 8.380 nan 0.000 0.428 314 R N 0.105 120.453 120.500 -0.253 0.000 2.120 314 R HA -0.039 4.301 4.340 0.000 0.000 0.234 314 R C 1.779 177.954 176.300 -0.209 0.000 1.123 314 R CA 0.977 56.961 56.100 -0.193 0.000 0.975 314 R CB -0.189 30.005 30.300 -0.176 0.000 0.866 314 R HN 0.310 nan 8.270 nan 0.000 0.446 315 L N 0.601 121.646 121.223 -0.296 0.000 2.072 315 L HA -0.109 4.231 4.340 0.000 0.000 0.205 315 L C 2.710 179.525 176.870 -0.091 0.000 1.079 315 L CA 1.373 56.104 54.840 -0.182 0.000 0.752 315 L CB -0.443 41.494 42.059 -0.204 0.000 0.906 315 L HN 0.224 nan 8.230 nan 0.000 0.436 316 K N 0.843 121.164 120.400 -0.131 0.000 2.032 316 K HA -0.189 4.131 4.320 0.000 0.000 0.209 316 K C 2.077 178.628 176.600 -0.082 0.000 1.048 316 K CA 1.429 57.649 56.287 -0.112 0.000 0.927 316 K CB -0.110 32.299 32.500 -0.151 0.000 0.712 316 K HN 0.238 nan 8.250 nan 0.000 0.441 317 L N 0.213 121.384 121.223 -0.088 0.000 2.265 317 L HA -0.097 4.243 4.340 0.000 0.000 0.215 317 L C 2.313 179.177 176.870 -0.010 0.000 1.117 317 L CA 0.935 55.746 54.840 -0.049 0.000 0.782 317 L CB -0.409 41.620 42.059 -0.050 0.000 0.914 317 L HN 0.297 nan 8.230 nan 0.000 0.441 318 A N -0.638 122.187 122.820 0.008 0.000 2.218 318 A HA 0.338 4.658 4.320 0.000 0.000 0.209 318 A C 1.740 179.356 177.584 0.053 0.000 1.168 318 A CA 0.780 52.850 52.037 0.055 0.000 0.804 318 A CB -0.075 18.996 19.000 0.119 0.000 0.834 318 A HN 0.496 nan 8.150 nan 0.000 0.482 319 G N -1.453 107.360 108.800 0.023 0.000 2.176 319 G HA2 -0.116 3.845 3.960 0.000 0.000 0.232 319 G HA3 -0.116 3.845 3.960 0.000 0.000 0.232 319 G C 0.382 175.300 174.900 0.030 0.000 0.986 319 G CA 0.531 45.642 45.100 0.018 0.000 0.643 319 G HN 1.635 nan 8.290 nan 0.000 0.522 320 V N 0.000 119.952 119.914 0.064 0.000 2.409 320 V HA 0.000 4.120 4.120 0.000 0.000 0.244 320 V CA 0.000 62.398 62.300 0.163 0.000 1.235 320 V CB 0.000 31.991 31.823 0.280 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556