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 1dt5_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.703 176.600 0.172 0.000 1.382 1 E CA 0.000 56.477 56.400 0.128 0.000 0.976 1 E CB 0.000 29.783 29.700 0.138 0.000 0.812 2 V N 0.482 120.506 119.914 0.183 0.000 2.960 2 V HA 0.808 4.928 4.120 -0.000 0.000 0.315 2 V C 0.498 176.650 176.094 0.097 0.000 1.087 2 V CA -0.384 62.023 62.300 0.178 0.000 0.982 2 V CB 1.762 33.717 31.823 0.219 0.000 1.039 2 V HN 0.232 nan 8.190 nan 0.000 0.437 3 S N 1.264 116.998 115.700 0.057 0.000 2.580 3 S HA 0.112 4.582 4.470 -0.000 0.000 0.266 3 S C 0.917 175.531 174.600 0.025 0.000 1.354 3 S CA 0.834 59.050 58.200 0.026 0.000 1.008 3 S CB 0.986 64.194 63.200 0.013 0.000 0.898 3 S HN 1.069 nan 8.310 nan 0.000 0.555 4 Q N 0.784 120.593 119.800 0.015 0.000 2.119 4 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 4 Q C 1.554 177.585 176.000 0.050 0.000 0.972 4 Q CA 2.338 58.163 55.803 0.036 0.000 0.847 4 Q CB -0.695 28.038 28.738 -0.009 0.000 0.903 4 Q HN 0.973 nan 8.270 nan 0.000 0.433 5 D N -1.177 119.219 120.400 -0.007 0.000 2.117 5 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 5 D C 1.626 177.852 176.300 -0.124 0.000 0.987 5 D CA 1.014 54.986 54.000 -0.046 0.000 0.829 5 D CB -0.119 40.658 40.800 -0.038 0.000 0.961 5 D HN 0.320 nan 8.370 nan 0.000 0.460 6 L N -0.304 120.810 121.223 -0.181 0.000 2.093 6 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 6 L C 1.909 178.386 176.870 -0.656 0.000 1.085 6 L CA 1.446 56.001 54.840 -0.475 0.000 0.755 6 L CB -1.019 40.747 42.059 -0.488 0.000 0.904 6 L HN 0.207 nan 8.230 nan 0.000 0.435 7 F N 0.159 119.872 119.950 -0.395 0.000 2.134 7 F HA -0.237 4.289 4.527 -0.000 0.000 0.299 7 F C 2.244 177.930 175.800 -0.190 0.000 1.097 7 F CA 1.763 59.651 58.000 -0.188 0.000 1.264 7 F CB -0.300 38.691 39.000 -0.015 0.000 1.001 7 F HN 0.212 nan 8.300 nan 0.000 0.479 8 N N 0.495 119.116 118.700 -0.130 0.000 2.188 8 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 8 N C 1.795 177.070 175.510 -0.393 0.000 1.018 8 N CA 1.453 54.352 53.050 -0.250 0.000 0.858 8 N CB -0.518 37.912 38.487 -0.094 0.000 0.989 8 N HN 0.547 nan 8.380 nan 0.000 0.426 9 Q N -0.404 119.195 119.800 -0.335 0.000 2.084 9 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 9 Q C 1.562 177.378 176.000 -0.307 0.000 0.978 9 Q CA 0.904 56.502 55.803 -0.341 0.000 0.844 9 Q CB -0.167 28.504 28.738 -0.112 0.000 0.898 9 Q HN 0.287 nan 8.270 nan 0.000 0.426 10 F N 1.378 121.100 119.950 -0.380 0.000 2.134 10 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 10 F C 2.184 177.518 175.800 -0.777 0.000 1.097 10 F CA 1.118 58.929 58.000 -0.315 0.000 1.264 10 F CB -1.106 37.797 39.000 -0.163 0.000 1.001 10 F HN 0.157 nan 8.300 nan 0.000 0.479 11 N N 0.668 118.748 118.700 -1.032 0.000 2.084 11 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 11 N C 1.804 176.869 175.510 -0.741 0.000 1.030 11 N CA 1.003 53.321 53.050 -1.219 0.000 0.849 11 N CB -0.425 37.413 38.487 -1.081 0.000 1.012 11 N HN 0.174 nan 8.380 nan 0.000 0.423 12 L N -0.719 120.104 121.223 -0.666 0.000 2.093 12 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 12 L C 1.315 177.812 176.870 -0.621 0.000 1.085 12 L CA 1.552 55.985 54.840 -0.679 0.000 0.755 12 L CB -0.629 40.949 42.059 -0.802 0.000 0.904 12 L HN 0.125 nan 8.230 nan 0.000 0.435 13 F N -0.757 119.035 119.950 -0.263 0.000 2.615 13 F HA 0.202 4.728 4.527 -0.000 0.000 0.297 13 F C 2.360 178.039 175.800 -0.200 0.000 1.124 13 F CA 0.498 58.428 58.000 -0.117 0.000 1.451 13 F CB -1.197 37.600 39.000 -0.340 0.000 1.103 13 F HN 0.133 nan 8.300 nan 0.000 0.569 14 A N 0.023 122.579 122.820 -0.441 0.000 1.902 14 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 14 A C 2.159 179.466 177.584 -0.460 0.000 1.181 14 A CA 1.521 53.014 52.037 -0.907 0.000 0.623 14 A CB -0.647 17.872 19.000 -0.801 0.000 0.818 14 A HN 0.417 nan 8.150 nan 0.000 0.443 15 Q N -1.834 117.743 119.800 -0.371 0.000 2.172 15 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 15 Q C 1.879 177.765 176.000 -0.190 0.000 0.964 15 Q CA 1.437 57.059 55.803 -0.302 0.000 0.855 15 Q CB -0.318 28.202 28.738 -0.364 0.000 0.918 15 Q HN 0.801 nan 8.270 nan 0.000 0.444 16 Y N 0.912 121.155 120.300 -0.094 0.000 2.165 16 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 16 Y C 2.699 178.622 175.900 0.039 0.000 1.155 16 Y CA 1.460 59.603 58.100 0.071 0.000 1.164 16 Y CB -0.241 38.307 38.460 0.146 0.000 0.978 16 Y HN 0.023 nan 8.280 nan 0.000 0.513 17 S N -0.419 115.355 115.700 0.123 0.000 2.382 17 S HA -0.215 4.254 4.470 -0.000 0.000 0.228 17 S C 2.306 176.970 174.600 0.107 0.000 1.027 17 S CA 0.984 59.229 58.200 0.075 0.000 0.991 17 S CB -0.628 62.593 63.200 0.035 0.000 0.823 17 S HN 0.521 nan 8.310 nan 0.000 0.469 18 A N 1.485 124.308 122.820 0.005 0.000 1.930 18 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 18 A C 2.332 179.991 177.584 0.125 0.000 1.175 18 A CA 1.523 53.570 52.037 0.017 0.000 0.627 18 A CB -0.981 17.926 19.000 -0.155 0.000 0.815 18 A HN 0.504 nan 8.150 nan 0.000 0.443 19 A N -0.051 122.838 122.820 0.115 0.000 1.978 19 A HA 0.146 4.466 4.320 -0.000 0.000 0.220 19 A C 2.363 180.131 177.584 0.308 0.000 1.170 19 A CA 1.840 53.983 52.037 0.178 0.000 0.636 19 A CB -0.843 18.269 19.000 0.186 0.000 0.810 19 A HN 1.090 nan 8.150 nan 0.000 0.448 20 A N -1.830 121.165 122.820 0.291 0.000 2.125 20 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 20 A C 1.830 179.393 177.584 -0.036 0.000 1.156 20 A CA 1.238 53.337 52.037 0.104 0.000 0.671 20 A CB -0.695 18.192 19.000 -0.189 0.000 0.794 20 A HN 0.631 nan 8.150 nan 0.000 0.459 21 Y N -0.813 119.509 120.300 0.037 0.000 2.519 21 Y HA 0.021 4.571 4.550 -0.000 0.000 0.287 21 Y C 1.101 177.008 175.900 0.013 0.000 1.128 21 Y CA -0.380 57.727 58.100 0.012 0.000 1.282 21 Y CB -0.321 38.133 38.460 -0.010 0.000 1.027 21 Y HN 0.239 nan 8.280 nan 0.000 0.551 22 c N 1.354 120.045 118.600 0.151 0.000 2.566 22 c HA 0.226 4.796 4.570 -0.000 0.000 0.393 22 c C 2.264 176.383 174.090 0.048 0.000 1.309 22 c CA -0.379 56.000 56.329 0.083 0.000 1.801 22 c CB 0.048 42.591 42.510 0.055 0.000 2.493 22 c HN 0.773 nan 8.230 nan 0.000 0.575 23 G N 2.850 111.667 108.800 0.028 0.000 2.507 23 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.221 23 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.221 23 G C 1.659 176.538 174.900 -0.035 0.000 1.119 23 G CA 1.185 46.283 45.100 -0.004 0.000 0.751 23 G HN 0.873 nan 8.290 nan 0.000 0.574 24 K N 0.570 120.950 120.400 -0.033 0.000 2.103 24 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 24 K C 1.724 178.255 176.600 -0.115 0.000 1.048 24 K CA 1.536 57.782 56.287 -0.069 0.000 0.930 24 K CB -0.199 32.279 32.500 -0.038 0.000 0.716 24 K HN 0.199 nan 8.250 nan 0.000 0.444 25 N N 0.923 119.616 118.700 -0.010 0.000 2.521 25 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 25 N C 0.059 175.559 175.510 -0.016 0.000 1.146 25 N CA 0.735 53.847 53.050 0.103 0.000 0.893 25 N CB -0.013 38.607 38.487 0.221 0.000 0.975 25 N HN 0.465 nan 8.380 nan 0.000 0.451 26 N N -0.273 118.353 118.700 -0.123 0.000 2.254 26 N HA 0.048 4.788 4.740 -0.000 0.000 0.190 26 N C -0.703 174.665 175.510 -0.236 0.000 1.107 26 N CA 0.155 53.097 53.050 -0.180 0.000 0.869 26 N CB 0.683 39.092 38.487 -0.129 0.000 0.983 26 N HN -0.061 nan 8.380 nan 0.000 0.487 27 D N 0.445 120.677 120.400 -0.280 0.000 3.449 27 D HA 0.236 4.876 4.640 -0.000 0.000 0.262 27 D C -1.289 174.825 176.300 -0.311 0.000 1.343 27 D CA 0.004 53.852 54.000 -0.253 0.000 0.787 27 D CB 0.594 41.305 40.800 -0.148 0.000 1.412 27 D HN 0.129 nan 8.370 nan 0.000 0.652 28 A N 1.056 123.566 122.820 -0.518 0.000 2.355 28 A HA 0.828 5.148 4.320 -0.000 0.000 0.324 28 A C -2.572 174.741 177.584 -0.452 0.000 1.117 28 A CA -1.461 50.227 52.037 -0.581 0.000 0.785 28 A CB 1.160 19.515 19.000 -1.075 0.000 1.254 28 A HN -0.044 nan 8.150 nan 0.000 0.453 29 P HA 0.315 nan 4.420 nan 0.000 0.265 29 P C 0.050 177.319 177.300 -0.051 0.000 1.193 29 P CA 0.239 63.271 63.100 -0.113 0.000 0.765 29 P CB 0.649 32.311 31.700 -0.063 0.000 0.823 30 A N 2.947 125.785 122.820 0.031 0.000 2.466 30 A HA 0.437 4.756 4.320 -0.000 0.000 0.238 30 A C 1.620 179.273 177.584 0.115 0.000 1.074 30 A CA 0.753 52.866 52.037 0.127 0.000 0.774 30 A CB -1.053 18.029 19.000 0.136 0.000 1.015 30 A HN 0.862 nan 8.150 nan 0.000 0.498 31 G N 0.693 109.578 108.800 0.141 0.000 2.299 31 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.237 31 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.237 31 G C 0.674 175.635 174.900 0.100 0.000 1.027 31 G CA 0.685 45.846 45.100 0.100 0.000 0.619 31 G HN 1.197 nan 8.290 nan 0.000 0.513 32 T N 1.764 116.401 114.554 0.139 0.000 2.813 32 T HA 0.445 4.795 4.350 -0.000 0.000 0.297 32 T C 0.739 175.548 174.700 0.182 0.000 1.036 32 T CA 0.305 62.489 62.100 0.140 0.000 1.044 32 T CB 0.529 69.464 68.868 0.111 0.000 0.993 32 T HN 0.789 nan 8.240 nan 0.000 0.535 33 N N 0.450 119.209 118.700 0.098 0.000 2.524 33 N HA 0.389 5.129 4.740 -0.000 0.000 0.283 33 N C -0.900 174.607 175.510 -0.005 0.000 1.142 33 N CA -0.738 52.313 53.050 0.001 0.000 0.984 33 N CB 0.660 39.128 38.487 -0.031 0.000 1.155 33 N HN 0.420 nan 8.380 nan 0.000 0.467 34 I N 1.264 121.666 120.570 -0.279 0.000 2.342 34 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 34 I C 0.243 176.225 176.117 -0.225 0.000 1.010 34 I CA -0.188 60.861 61.300 -0.418 0.000 1.308 34 I CB 1.113 38.567 38.000 -0.911 0.000 1.400 34 I HN 0.718 nan 8.210 nan 0.000 0.488 35 T N 1.920 116.404 114.554 -0.117 0.000 2.883 35 T HA 0.695 5.045 4.350 -0.000 0.000 0.296 35 T C -0.889 173.766 174.700 -0.076 0.000 1.117 35 T CA -0.762 61.278 62.100 -0.100 0.000 1.006 35 T CB 1.710 70.542 68.868 -0.059 0.000 1.191 35 T HN 0.519 nan 8.240 nan 0.000 0.508 36 c N 1.975 120.530 118.600 -0.076 0.000 2.609 36 c HA 0.795 5.365 4.570 -0.000 0.000 0.313 36 c C 0.776 174.839 174.090 -0.046 0.000 1.175 36 c CA -0.816 55.480 56.329 -0.054 0.000 1.434 36 c CB 1.369 43.836 42.510 -0.072 0.000 2.005 36 c HN 1.194 nan 8.230 nan 0.000 0.471 37 T N -0.734 113.803 114.554 -0.029 0.000 2.868 37 T HA 0.499 4.849 4.350 -0.000 0.000 0.292 37 T C 1.217 175.898 174.700 -0.031 0.000 1.028 37 T CA 0.667 62.751 62.100 -0.026 0.000 1.059 37 T CB 0.860 69.719 68.868 -0.015 0.000 0.991 37 T HN 2.182 nan 8.240 nan 0.000 0.531 38 G N 1.571 110.355 108.800 -0.028 0.000 2.168 38 G HA2 -0.388 3.571 3.960 -0.000 0.000 0.263 38 G HA3 -0.388 3.571 3.960 -0.000 0.000 0.263 38 G C 0.436 175.313 174.900 -0.038 0.000 0.977 38 G CA 0.675 45.759 45.100 -0.027 0.000 0.659 38 G HN 1.721 nan 8.290 nan 0.000 0.533 39 N N -2.246 116.424 118.700 -0.051 0.000 2.780 39 N HA -0.091 4.649 4.740 -0.000 0.000 0.248 39 N C 1.374 176.832 175.510 -0.087 0.000 1.102 39 N CA 2.115 55.126 53.050 -0.065 0.000 0.697 39 N CB -1.227 37.231 38.487 -0.048 0.000 1.028 39 N HN 1.622 nan 8.380 nan 0.000 0.554 40 A N -0.605 122.159 122.820 -0.094 0.000 2.067 40 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 40 A C 1.433 178.923 177.584 -0.157 0.000 1.156 40 A CA 1.144 53.109 52.037 -0.120 0.000 0.683 40 A CB -0.166 18.776 19.000 -0.096 0.000 0.808 40 A HN 1.194 nan 8.150 nan 0.000 0.455 41 c N -3.649 114.854 118.600 -0.162 0.000 3.471 41 c HA 0.498 5.068 4.570 -0.000 0.000 0.191 41 c C -1.532 172.423 174.090 -0.225 0.000 1.480 41 c CA -1.416 54.781 56.329 -0.221 0.000 1.281 41 c CB 0.318 42.687 42.510 -0.234 0.000 1.898 41 c HN 0.259 nan 8.230 nan 0.000 0.533 42 P HA -0.141 nan 4.420 nan 0.000 0.216 42 P C 1.564 178.744 177.300 -0.201 0.000 1.150 42 P CA 1.876 64.875 63.100 -0.169 0.000 0.837 42 P CB 0.293 31.913 31.700 -0.133 0.000 0.786 43 E N -0.188 119.863 120.200 -0.248 0.000 2.106 43 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 43 E C 2.195 178.600 176.600 -0.325 0.000 0.984 43 E CA 0.820 57.055 56.400 -0.274 0.000 0.806 43 E CB -0.863 28.646 29.700 -0.318 0.000 0.750 43 E HN 0.139 nan 8.360 nan 0.000 0.458 44 V N 1.655 121.313 119.914 -0.427 0.000 2.358 44 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 44 V C 2.164 178.070 176.094 -0.314 0.000 1.047 44 V CA 1.798 63.790 62.300 -0.514 0.000 1.035 44 V CB -0.520 30.903 31.823 -0.667 0.000 0.658 44 V HN 0.230 nan 8.190 nan 0.000 0.452 45 E N 0.259 120.307 120.200 -0.254 0.000 2.110 45 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 45 E C 2.221 178.734 176.600 -0.146 0.000 0.988 45 E CA 1.362 57.654 56.400 -0.180 0.000 0.804 45 E CB -0.181 29.429 29.700 -0.149 0.000 0.745 45 E HN 0.557 nan 8.360 nan 0.000 0.458 46 K N 0.973 121.283 120.400 -0.150 0.000 2.280 46 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 46 K C 0.458 176.992 176.600 -0.111 0.000 1.047 46 K CA 0.716 56.931 56.287 -0.120 0.000 0.942 46 K CB 0.122 32.551 32.500 -0.120 0.000 0.739 46 K HN 0.038 nan 8.250 nan 0.000 0.457 47 A N 1.037 123.780 122.820 -0.128 0.000 2.264 47 A HA 0.165 4.485 4.320 -0.000 0.000 0.304 47 A C -0.914 176.620 177.584 -0.084 0.000 1.100 47 A CA -0.527 51.451 52.037 -0.099 0.000 0.839 47 A CB 0.821 19.763 19.000 -0.098 0.000 1.121 47 A HN 0.343 nan 8.150 nan 0.000 0.496 48 D N 0.757 121.123 120.400 -0.056 0.000 2.508 48 D HA 0.446 5.086 4.640 -0.000 0.000 0.224 48 D C 0.037 176.312 176.300 -0.042 0.000 1.171 48 D CA 0.391 54.365 54.000 -0.043 0.000 1.006 48 D CB -0.175 40.614 40.800 -0.019 0.000 1.073 48 D HN 0.655 nan 8.370 nan 0.000 0.513 49 A N 2.880 125.654 122.820 -0.076 0.000 2.317 49 A HA 0.732 5.052 4.320 -0.000 0.000 0.327 49 A C 0.129 177.625 177.584 -0.148 0.000 1.178 49 A CA -0.553 51.434 52.037 -0.083 0.000 0.817 49 A CB 1.034 19.995 19.000 -0.066 0.000 1.189 49 A HN 0.508 nan 8.150 nan 0.000 0.489 50 T N -1.125 113.345 114.554 -0.141 0.000 2.883 50 T HA 0.665 5.015 4.350 -0.000 0.000 0.301 50 T C -0.578 174.006 174.700 -0.193 0.000 1.158 50 T CA -0.600 61.412 62.100 -0.146 0.000 1.007 50 T CB 0.660 69.525 68.868 -0.005 0.000 1.186 50 T HN 0.253 nan 8.240 nan 0.000 0.499 51 F N 1.259 121.178 119.950 -0.051 0.000 2.495 51 F HA 0.351 4.878 4.527 -0.000 0.000 0.365 51 F C 1.390 177.227 175.800 0.061 0.000 1.090 51 F CA -0.601 57.389 58.000 -0.017 0.000 1.235 51 F CB 0.412 39.379 39.000 -0.055 0.000 1.119 51 F HN 0.439 nan 8.300 nan 0.000 0.562 52 L N 2.538 123.930 121.223 0.282 0.000 2.269 52 L HA 0.093 4.433 4.340 -0.000 0.000 0.200 52 L C -0.576 176.513 176.870 0.366 0.000 1.069 52 L CA 0.333 55.328 54.840 0.259 0.000 0.804 52 L CB 0.235 42.419 42.059 0.208 0.000 0.987 52 L HN 0.547 nan 8.230 nan 0.000 0.468 53 Y N -1.181 119.277 120.300 0.263 0.000 2.571 53 Y HA 0.538 5.088 4.550 -0.000 0.000 0.341 53 Y C -1.033 175.075 175.900 0.348 0.000 1.076 53 Y CA -1.345 56.912 58.100 0.262 0.000 1.029 53 Y CB 2.133 40.734 38.460 0.234 0.000 1.308 53 Y HN -0.304 nan 8.280 nan 0.000 0.461 54 S N 4.717 120.141 115.700 -0.461 0.000 2.575 54 S HA 0.814 5.284 4.470 -0.000 0.000 0.278 54 S C -1.853 172.447 174.600 -0.500 0.000 1.139 54 S CA -0.491 57.489 58.200 -0.367 0.000 0.954 54 S CB 0.299 63.266 63.200 -0.389 0.000 1.054 54 S HN 0.559 nan 8.310 nan 0.000 0.483 55 F N 1.350 121.085 119.950 -0.359 0.000 2.631 55 F HA 0.869 5.396 4.527 -0.000 0.000 0.308 55 F C -0.707 175.025 175.800 -0.112 0.000 1.097 55 F CA -0.856 56.980 58.000 -0.273 0.000 0.952 55 F CB 1.438 40.308 39.000 -0.217 0.000 1.307 55 F HN 0.501 nan 8.300 nan 0.000 0.450 56 E N 0.930 121.197 120.200 0.112 0.000 2.321 56 E HA 0.296 4.646 4.350 -0.000 0.000 0.281 56 E C -1.494 175.162 176.600 0.094 0.000 0.910 56 E CA -0.615 55.818 56.400 0.055 0.000 0.770 56 E CB 1.312 31.002 29.700 -0.017 0.000 1.225 56 E HN 0.712 nan 8.360 nan 0.000 0.417 57 D N 1.488 121.945 120.400 0.095 0.000 2.697 57 D HA -0.169 4.471 4.640 -0.000 0.000 0.235 57 D C -0.797 175.564 176.300 0.101 0.000 1.167 57 D CA 1.102 55.156 54.000 0.090 0.000 0.656 57 D CB -1.216 39.621 40.800 0.061 0.000 1.025 57 D HN 0.210 nan 8.370 nan 0.000 0.419 58 S N -1.133 114.649 115.700 0.137 0.000 2.601 58 S HA 0.561 5.031 4.470 -0.000 0.000 0.271 58 S C 1.443 176.092 174.600 0.081 0.000 1.305 58 S CA 0.261 58.528 58.200 0.111 0.000 1.022 58 S CB 1.496 64.776 63.200 0.133 0.000 0.940 58 S HN 0.672 nan 8.310 nan 0.000 0.525 59 G N 2.422 111.249 108.800 0.045 0.000 2.632 59 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.322 59 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.322 59 G C 0.972 175.900 174.900 0.047 0.000 1.326 59 G CA 0.440 45.556 45.100 0.027 0.000 0.986 59 G HN 0.806 nan 8.290 nan 0.000 0.541 60 V N 1.102 121.045 119.914 0.050 0.000 2.788 60 V HA 0.299 4.419 4.120 -0.000 0.000 0.251 60 V C 2.434 178.586 176.094 0.098 0.000 1.068 60 V CA 2.476 64.815 62.300 0.065 0.000 1.090 60 V CB 0.282 32.137 31.823 0.054 0.000 0.710 60 V HN 1.367 nan 8.190 nan 0.000 0.467 61 G N -0.987 107.887 108.800 0.124 0.000 4.044 61 G HA2 0.233 4.193 3.960 -0.000 0.000 0.297 61 G HA3 0.233 4.193 3.960 -0.000 0.000 0.297 61 G C -0.309 174.673 174.900 0.136 0.000 1.101 61 G CA -0.108 45.083 45.100 0.151 0.000 0.884 61 G HN 0.388 nan 8.290 nan 0.000 0.538 62 D N 0.009 120.479 120.400 0.117 0.000 2.697 62 D HA -0.157 4.483 4.640 -0.000 0.000 0.238 62 D C 0.719 177.100 176.300 0.136 0.000 1.152 62 D CA 0.499 54.566 54.000 0.111 0.000 0.666 62 D CB -1.569 39.286 40.800 0.091 0.000 1.037 62 D HN 0.237 nan 8.370 nan 0.000 0.423 63 V N 0.831 120.854 119.914 0.181 0.000 2.458 63 V HA 0.129 4.249 4.120 -0.000 0.000 0.287 63 V C 1.131 177.452 176.094 0.379 0.000 1.009 63 V CA 0.703 63.173 62.300 0.283 0.000 1.091 63 V CB 0.983 32.987 31.823 0.301 0.000 0.960 63 V HN 0.229 nan 8.190 nan 0.000 0.476 64 T N 3.978 118.707 114.554 0.291 0.000 2.861 64 T HA 0.832 5.182 4.350 -0.000 0.000 0.287 64 T C 0.346 174.929 174.700 -0.195 0.000 1.003 64 T CA 0.185 62.334 62.100 0.080 0.000 0.977 64 T CB 1.884 70.740 68.868 -0.020 0.000 0.996 64 T HN 1.140 nan 8.240 nan 0.000 0.448 65 G N 1.675 109.991 108.800 -0.806 0.000 2.367 65 G HA2 0.506 4.465 3.960 -0.000 0.000 0.272 65 G HA3 0.506 4.465 3.960 -0.000 0.000 0.272 65 G C -2.249 171.886 174.900 -1.275 0.000 1.271 65 G CA -0.587 43.939 45.100 -0.957 0.000 0.893 65 G HN 0.970 nan 8.290 nan 0.000 0.485 66 F N -1.666 117.769 119.950 -0.859 0.000 2.678 66 F HA 0.828 5.355 4.527 -0.000 0.000 0.308 66 F C -1.691 174.076 175.800 -0.055 0.000 1.118 66 F CA -1.491 56.290 58.000 -0.365 0.000 0.959 66 F CB 1.564 40.561 39.000 -0.006 0.000 1.305 66 F HN 0.755 nan 8.300 nan 0.000 0.443 67 L N 2.951 124.423 121.223 0.416 0.000 2.313 67 L HA 0.967 5.307 4.340 -0.000 0.000 0.283 67 L C -0.819 176.249 176.870 0.330 0.000 1.013 67 L CA -0.619 54.399 54.840 0.297 0.000 0.816 67 L CB 1.051 43.293 42.059 0.304 0.000 1.236 67 L HN 1.124 nan 8.230 nan 0.000 0.419 68 A N 4.575 127.540 122.820 0.242 0.000 2.384 68 A HA 0.824 5.144 4.320 -0.000 0.000 0.312 68 A C -1.723 175.902 177.584 0.068 0.000 1.113 68 A CA -0.610 51.508 52.037 0.134 0.000 0.779 68 A CB 1.473 20.594 19.000 0.202 0.000 1.307 68 A HN 0.747 nan 8.150 nan 0.000 0.436 69 L N 1.160 122.401 121.223 0.030 0.000 2.356 69 L HA 0.645 4.985 4.340 -0.000 0.000 0.277 69 L C -1.339 175.549 176.870 0.030 0.000 0.996 69 L CA -0.118 54.733 54.840 0.020 0.000 0.822 69 L CB 1.771 43.817 42.059 -0.022 0.000 1.256 69 L HN 0.668 nan 8.230 nan 0.000 0.413 70 D N 3.359 123.779 120.400 0.034 0.000 2.420 70 D HA 0.271 4.911 4.640 -0.000 0.000 0.255 70 D C -0.009 176.243 176.300 -0.079 0.000 1.185 70 D CA -0.184 53.818 54.000 0.004 0.000 0.904 70 D CB 0.844 41.669 40.800 0.041 0.000 1.102 70 D HN 0.557 nan 8.370 nan 0.000 0.534 71 N N 1.491 120.183 118.700 -0.014 0.000 2.300 71 N HA -0.091 4.649 4.740 -0.000 0.000 0.179 71 N C 1.366 176.827 175.510 -0.082 0.000 1.016 71 N CA 0.847 53.894 53.050 -0.005 0.000 0.876 71 N CB 0.198 38.740 38.487 0.091 0.000 0.979 71 N HN 0.410 nan 8.380 nan 0.000 0.432 72 T N 1.909 116.423 114.554 -0.068 0.000 2.684 72 T HA -0.061 4.288 4.350 -0.000 0.000 0.267 72 T C 1.414 176.047 174.700 -0.112 0.000 1.036 72 T CA 1.087 63.142 62.100 -0.076 0.000 1.148 72 T CB -0.094 68.732 68.868 -0.071 0.000 0.863 72 T HN 0.317 nan 8.240 nan 0.000 0.436 73 N N 0.645 119.264 118.700 -0.136 0.000 2.299 73 N HA 0.083 4.823 4.740 -0.000 0.000 0.187 73 N C -0.231 175.134 175.510 -0.240 0.000 1.099 73 N CA 0.140 53.103 53.050 -0.144 0.000 0.867 73 N CB 0.224 38.649 38.487 -0.103 0.000 0.974 73 N HN 0.437 nan 8.380 nan 0.000 0.477 74 K N 0.738 120.865 120.400 -0.455 0.000 3.585 74 K HA -0.133 4.187 4.320 -0.000 0.000 0.275 74 K C -1.088 175.098 176.600 -0.691 0.000 1.026 74 K CA 0.454 56.129 56.287 -1.021 0.000 0.800 74 K CB -1.489 30.609 32.500 -0.670 0.000 1.401 74 K HN 0.234 nan 8.250 nan 0.000 0.453 75 L N 0.850 121.818 121.223 -0.425 0.000 2.371 75 L HA 0.650 4.990 4.340 -0.000 0.000 0.262 75 L C -0.015 176.889 176.870 0.057 0.000 1.006 75 L CA -1.196 53.596 54.840 -0.081 0.000 0.818 75 L CB 2.015 44.078 42.059 0.006 0.000 1.354 75 L HN 0.074 nan 8.230 nan 0.000 0.415 76 I N 2.296 122.926 120.570 0.100 0.000 2.420 76 I HA 0.356 4.526 4.170 -0.000 0.000 0.282 76 I C -0.873 175.281 176.117 0.061 0.000 1.019 76 I CA -0.585 60.775 61.300 0.101 0.000 1.130 76 I CB 1.958 40.036 38.000 0.130 0.000 1.262 76 I HN 0.162 nan 8.210 nan 0.000 0.454 77 V N 7.169 127.078 119.914 -0.008 0.000 2.357 77 V HA 0.340 4.460 4.120 -0.000 0.000 0.284 77 V C -0.371 175.670 176.094 -0.089 0.000 1.018 77 V CA -0.641 61.591 62.300 -0.112 0.000 0.841 77 V CB 1.832 33.381 31.823 -0.458 0.000 0.991 77 V HN 0.407 nan 8.190 nan 0.000 0.437 78 L N 5.222 126.405 121.223 -0.066 0.000 2.265 78 L HA 0.683 5.023 4.340 -0.000 0.000 0.289 78 L C 0.113 176.729 176.870 -0.424 0.000 1.033 78 L CA 0.507 55.173 54.840 -0.289 0.000 0.814 78 L CB 1.575 43.314 42.059 -0.533 0.000 1.203 78 L HN 0.632 nan 8.230 nan 0.000 0.423 79 S N 5.375 120.684 115.700 -0.651 0.000 2.498 79 S HA 0.678 5.148 4.470 -0.000 0.000 0.317 79 S C -0.829 173.398 174.600 -0.622 0.000 1.090 79 S CA -0.456 57.368 58.200 -0.626 0.000 1.089 79 S CB 0.149 62.745 63.200 -1.006 0.000 0.997 79 S HN 0.405 nan 8.310 nan 0.000 0.470 80 F N 3.274 123.096 119.950 -0.213 0.000 2.425 80 F HA 0.589 5.116 4.527 -0.000 0.000 0.331 80 F C 0.851 176.518 175.800 -0.221 0.000 1.085 80 F CA -0.991 56.924 58.000 -0.140 0.000 1.028 80 F CB 1.080 40.049 39.000 -0.052 0.000 1.177 80 F HN 0.391 nan 8.300 nan 0.000 0.487 81 R N 1.079 121.519 120.500 -0.099 0.000 2.486 81 R HA 0.558 4.898 4.340 -0.000 0.000 0.286 81 R C 0.117 176.197 176.300 -0.367 0.000 0.999 81 R CA -0.318 55.536 56.100 -0.410 0.000 0.993 81 R CB 1.318 31.312 30.300 -0.509 0.000 1.084 81 R HN 0.863 nan 8.270 nan 0.000 0.487 82 G N 0.882 109.398 108.800 -0.473 0.000 2.553 82 G HA2 0.015 3.975 3.960 -0.000 0.000 0.278 82 G HA3 0.015 3.975 3.960 -0.000 0.000 0.278 82 G C -0.342 174.425 174.900 -0.222 0.000 1.349 82 G CA -0.447 44.526 45.100 -0.211 0.000 1.037 82 G HN 0.622 nan 8.290 nan 0.000 0.508 83 S N -1.518 113.999 115.700 -0.305 0.000 2.576 83 S HA 0.038 4.508 4.470 -0.000 0.000 0.272 83 S C 1.702 176.354 174.600 0.086 0.000 1.352 83 S CA -0.130 57.967 58.200 -0.172 0.000 1.021 83 S CB 0.904 63.952 63.200 -0.254 0.000 0.887 83 S HN 0.609 nan 8.310 nan 0.000 0.542 84 R N 1.744 122.299 120.500 0.092 0.000 2.193 84 R HA 0.170 4.510 4.340 -0.000 0.000 0.213 84 R C 0.461 176.856 176.300 0.158 0.000 1.055 84 R CA 1.130 57.319 56.100 0.148 0.000 0.995 84 R CB -0.627 29.733 30.300 0.101 0.000 0.893 84 R HN 0.462 nan 8.270 nan 0.000 0.459 85 S N -0.184 115.613 115.700 0.161 0.000 2.664 85 S HA 0.364 4.833 4.470 -0.000 0.000 0.262 85 S C 0.819 175.565 174.600 0.243 0.000 1.229 85 S CA -0.725 57.581 58.200 0.177 0.000 1.151 85 S CB 0.067 63.357 63.200 0.150 0.000 1.054 85 S HN 0.234 nan 8.310 nan 0.000 0.483 86 I N 3.209 123.937 120.570 0.263 0.000 2.286 86 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 86 I C 2.402 178.759 176.117 0.400 0.000 1.115 86 I CA 1.186 62.713 61.300 0.378 0.000 1.392 86 I CB -0.046 38.192 38.000 0.398 0.000 1.065 86 I HN 0.601 nan 8.210 nan 0.000 0.418 87 E N 0.659 121.023 120.200 0.273 0.000 2.077 87 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 87 E C 2.005 178.714 176.600 0.180 0.000 0.989 87 E CA 1.120 57.642 56.400 0.203 0.000 0.800 87 E CB -0.125 29.665 29.700 0.151 0.000 0.746 87 E HN 0.416 nan 8.360 nan 0.000 0.452 88 N N -0.471 118.345 118.700 0.193 0.000 2.270 88 N HA -0.154 4.586 4.740 -0.000 0.000 0.181 88 N C 1.693 177.319 175.510 0.192 0.000 1.016 88 N CA 0.784 53.929 53.050 0.158 0.000 0.870 88 N CB -0.056 38.519 38.487 0.147 0.000 0.979 88 N HN 0.212 nan 8.380 nan 0.000 0.431 89 W N 1.976 123.325 121.300 0.081 0.000 2.379 89 W HA -0.005 4.655 4.660 -0.000 0.000 0.307 89 W C 1.954 178.517 176.519 0.072 0.000 1.200 89 W CA 1.033 58.429 57.345 0.086 0.000 1.297 89 W CB -0.467 29.061 29.460 0.113 0.000 1.140 89 W HN -0.043 nan 8.180 nan 0.000 0.507 90 I N 0.892 121.470 120.570 0.014 0.000 2.118 90 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 90 I C 2.672 178.660 176.117 -0.216 0.000 1.070 90 I CA 1.988 63.152 61.300 -0.226 0.000 1.327 90 I CB -1.325 36.672 38.000 -0.005 0.000 1.034 90 I HN 0.199 nan 8.210 nan 0.000 0.405 91 G N 0.137 108.887 108.800 -0.084 0.000 2.448 91 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 91 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 91 G C 1.378 176.201 174.900 -0.128 0.000 1.127 91 G CA 0.763 45.815 45.100 -0.079 0.000 0.766 91 G HN 0.363 nan 8.290 nan 0.000 0.552 92 N N -0.405 118.205 118.700 -0.149 0.000 2.236 92 N HA 0.093 4.833 4.740 -0.000 0.000 0.196 92 N C 0.247 175.613 175.510 -0.240 0.000 1.114 92 N CA -0.368 52.591 53.050 -0.151 0.000 0.859 92 N CB 0.639 39.094 38.487 -0.052 0.000 0.982 92 N HN 0.213 nan 8.380 nan 0.000 0.493 93 L N 3.082 124.083 121.223 -0.370 0.000 2.559 93 L HA 0.014 4.354 4.340 -0.000 0.000 0.274 93 L C 0.362 176.965 176.870 -0.446 0.000 1.205 93 L CA -0.017 54.579 54.840 -0.407 0.000 0.907 93 L CB 0.169 41.890 42.059 -0.564 0.000 1.153 93 L HN 0.162 nan 8.230 nan 0.000 0.490 94 N N 3.731 122.248 118.700 -0.305 0.000 2.489 94 N HA 0.199 4.939 4.740 -0.000 0.000 0.284 94 N C -0.244 175.142 175.510 -0.206 0.000 1.158 94 N CA -0.321 52.478 53.050 -0.419 0.000 0.965 94 N CB 0.810 39.147 38.487 -0.251 0.000 1.195 94 N HN 0.426 nan 8.380 nan 0.000 0.506 95 F N -0.977 118.864 119.950 -0.182 0.000 2.653 95 F HA 0.321 4.847 4.527 -0.000 0.000 0.304 95 F C 0.044 175.874 175.800 0.050 0.000 1.092 95 F CA -0.976 56.932 58.000 -0.154 0.000 1.279 95 F CB -0.543 38.198 39.000 -0.432 0.000 1.044 95 F HN 0.232 nan 8.300 nan 0.000 0.564 96 D N 1.938 122.360 120.400 0.036 0.000 2.493 96 D HA 0.093 4.733 4.640 -0.000 0.000 0.240 96 D C 0.249 176.517 176.300 -0.053 0.000 1.142 96 D CA 0.751 54.743 54.000 -0.014 0.000 0.872 96 D CB 1.168 41.899 40.800 -0.114 0.000 1.173 96 D HN 0.119 nan 8.370 nan 0.000 0.467 97 L N 2.362 123.588 121.223 0.004 0.000 2.334 97 L HA 0.474 4.813 4.340 -0.000 0.000 0.272 97 L C 0.440 177.264 176.870 -0.076 0.000 1.020 97 L CA -0.687 54.123 54.840 -0.050 0.000 0.812 97 L CB 1.431 43.437 42.059 -0.088 0.000 1.264 97 L HN 0.339 nan 8.230 nan 0.000 0.439 98 K N 1.699 122.045 120.400 -0.089 0.000 2.502 98 K HA 0.393 4.712 4.320 -0.000 0.000 0.257 98 K C -1.121 175.421 176.600 -0.098 0.000 0.938 98 K CA -0.859 55.379 56.287 -0.082 0.000 0.819 98 K CB 2.192 34.648 32.500 -0.073 0.000 1.333 98 K HN 0.584 nan 8.250 nan 0.000 0.434 99 E N 3.578 123.724 120.200 -0.091 0.000 2.383 99 E HA 0.172 4.522 4.350 -0.000 0.000 0.264 99 E C -0.143 176.379 176.600 -0.130 0.000 1.050 99 E CA -0.573 55.761 56.400 -0.110 0.000 0.896 99 E CB 0.425 30.073 29.700 -0.088 0.000 0.982 99 E HN 0.653 nan 8.360 nan 0.000 0.424 100 I N 0.586 121.046 120.570 -0.183 0.000 2.948 100 I HA 0.273 4.443 4.170 -0.000 0.000 0.308 100 I C 0.016 176.001 176.117 -0.222 0.000 1.478 100 I CA -0.887 60.286 61.300 -0.210 0.000 0.843 100 I CB 0.420 38.230 38.000 -0.316 0.000 2.100 100 I HN 0.295 nan 8.210 nan 0.000 0.625 101 N N 2.631 121.237 118.700 -0.156 0.000 2.289 101 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 101 N C 1.110 176.540 175.510 -0.133 0.000 1.016 101 N CA 1.562 54.527 53.050 -0.142 0.000 0.872 101 N CB -0.017 38.412 38.487 -0.097 0.000 0.973 101 N HN 0.647 nan 8.380 nan 0.000 0.433 102 D N 1.662 121.997 120.400 -0.109 0.000 2.205 102 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 102 D C 2.022 178.258 176.300 -0.106 0.000 1.002 102 D CA 1.197 55.151 54.000 -0.078 0.000 0.848 102 D CB -0.736 40.036 40.800 -0.046 0.000 0.975 102 D HN 0.309 nan 8.370 nan 0.000 0.449 103 I N 0.643 121.115 120.570 -0.162 0.000 2.133 103 I HA -0.149 4.021 4.170 -0.000 0.000 0.238 103 I C 1.241 177.088 176.117 -0.450 0.000 1.074 103 I CA 0.992 62.154 61.300 -0.230 0.000 1.342 103 I CB -0.113 37.736 38.000 -0.250 0.000 1.053 103 I HN 0.261 nan 8.210 nan 0.000 0.404 104 C N -1.899 117.094 119.300 -0.511 0.000 3.082 104 C HA 0.553 5.013 4.460 -0.000 0.000 0.324 104 C C 0.141 174.958 174.990 -0.288 0.000 1.210 104 C CA -1.409 57.274 59.018 -0.559 0.000 1.366 104 C CB 0.879 27.925 27.740 -1.157 0.000 1.756 104 C HN 0.270 nan 8.230 nan 0.000 0.485 105 S N 1.051 116.648 115.700 -0.172 0.000 2.525 105 S HA 0.442 4.912 4.470 -0.000 0.000 0.285 105 S C 1.490 176.044 174.600 -0.077 0.000 1.283 105 S CA 1.668 59.810 58.200 -0.098 0.000 1.072 105 S CB -0.374 62.796 63.200 -0.049 0.000 0.867 105 S HN 2.913 nan 8.310 nan 0.000 0.492 106 G N 3.346 112.100 108.800 -0.076 0.000 2.179 106 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 106 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 106 G C 0.354 175.214 174.900 -0.067 0.000 0.977 106 G CA 0.086 45.153 45.100 -0.056 0.000 0.641 106 G HN 0.946 nan 8.290 nan 0.000 0.533 107 C N 1.725 120.959 119.300 -0.110 0.000 2.514 107 C HA 0.718 5.178 4.460 -0.000 0.000 0.392 107 C C 0.922 175.791 174.990 -0.202 0.000 1.294 107 C CA -0.512 58.422 59.018 -0.140 0.000 1.957 107 C CB 0.149 27.734 27.740 -0.258 0.000 2.541 107 C HN 0.519 nan 8.230 nan 0.000 0.569 108 R N 1.653 122.053 120.500 -0.167 0.000 2.740 108 R HA 0.749 5.089 4.340 -0.000 0.000 0.282 108 R C -0.110 176.084 176.300 -0.176 0.000 0.969 108 R CA -0.335 55.660 56.100 -0.175 0.000 0.918 108 R CB 1.960 32.177 30.300 -0.137 0.000 1.175 108 R HN 0.877 nan 8.270 nan 0.000 0.464 109 G N -0.035 108.674 108.800 -0.151 0.000 2.574 109 G HA2 0.161 4.121 3.960 -0.000 0.000 0.299 109 G HA3 0.161 4.121 3.960 -0.000 0.000 0.299 109 G C -1.379 173.555 174.900 0.058 0.000 1.298 109 G CA -0.516 44.575 45.100 -0.015 0.000 0.952 109 G HN 0.593 nan 8.290 nan 0.000 0.477 110 H N 1.065 120.196 119.070 0.102 0.000 3.004 110 H HA -0.005 4.551 4.556 -0.000 0.000 0.316 110 H C 0.788 176.086 175.328 -0.050 0.000 1.014 110 H CA 0.534 56.585 56.048 0.005 0.000 1.454 110 H CB 1.152 30.744 29.762 -0.282 0.000 1.472 110 H HN 0.668 nan 8.280 nan 0.000 0.571 111 D N 3.585 123.746 120.400 -0.399 0.000 2.123 111 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 111 D C 1.902 178.123 176.300 -0.132 0.000 0.992 111 D CA 1.467 55.332 54.000 -0.225 0.000 0.833 111 D CB -0.145 40.524 40.800 -0.218 0.000 0.954 111 D HN 0.871 nan 8.370 nan 0.000 0.455 112 G N -0.076 108.567 108.800 -0.261 0.000 2.433 112 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 112 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 112 G C 1.508 176.662 174.900 0.424 0.000 1.186 112 G CA 0.754 45.943 45.100 0.149 0.000 0.779 112 G HN 0.211 nan 8.290 nan 0.000 0.543 113 F N 1.398 121.708 119.950 0.601 0.000 2.069 113 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 113 F C 3.061 179.019 175.800 0.264 0.000 1.113 113 F CA 1.233 59.441 58.000 0.346 0.000 1.214 113 F CB -1.527 37.638 39.000 0.274 0.000 0.978 113 F HN 0.037 nan 8.300 nan 0.000 0.474 114 T N -0.339 114.460 114.554 0.408 0.000 2.684 114 T HA -0.180 4.169 4.350 -0.000 0.000 0.267 114 T C 2.318 177.162 174.700 0.241 0.000 1.036 114 T CA 1.941 64.212 62.100 0.285 0.000 1.148 114 T CB -0.485 68.474 68.868 0.152 0.000 0.863 114 T HN 0.192 nan 8.240 nan 0.000 0.436 115 S N 0.830 116.634 115.700 0.173 0.000 2.368 115 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 115 S C 2.368 177.044 174.600 0.127 0.000 1.030 115 S CA 1.242 59.510 58.200 0.113 0.000 0.999 115 S CB -0.491 62.757 63.200 0.080 0.000 0.844 115 S HN 0.542 nan 8.310 nan 0.000 0.459 116 S N 0.922 116.741 115.700 0.198 0.000 2.353 116 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 116 S C 1.613 176.329 174.600 0.193 0.000 1.035 116 S CA 1.503 59.819 58.200 0.193 0.000 1.025 116 S CB -0.664 62.689 63.200 0.255 0.000 0.902 116 S HN 0.796 nan 8.310 nan 0.000 0.440 117 W N 2.259 123.603 121.300 0.074 0.000 2.333 117 W HA -0.253 4.407 4.660 -0.000 0.000 0.316 117 W C 2.376 178.924 176.519 0.049 0.000 1.215 117 W CA 1.828 59.197 57.345 0.039 0.000 1.278 117 W CB -0.641 28.835 29.460 0.026 0.000 1.154 117 W HN 0.372 nan 8.180 nan 0.000 0.486 118 R N 1.254 121.661 120.500 -0.156 0.000 2.133 118 R HA -0.202 4.138 4.340 -0.000 0.000 0.247 118 R C 2.543 178.664 176.300 -0.298 0.000 1.151 118 R CA 2.488 58.413 56.100 -0.292 0.000 0.971 118 R CB -0.972 29.290 30.300 -0.063 0.000 0.866 118 R HN 0.051 nan 8.270 nan 0.000 0.447 119 S N -0.655 114.942 115.700 -0.171 0.000 2.369 119 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 119 S C 1.634 176.107 174.600 -0.212 0.000 1.043 119 S CA 1.894 60.014 58.200 -0.134 0.000 1.074 119 S CB -0.308 62.864 63.200 -0.047 0.000 0.962 119 S HN 0.448 nan 8.310 nan 0.000 0.433 120 V N -0.720 119.022 119.914 -0.286 0.000 3.647 120 V HA 0.517 4.637 4.120 -0.000 0.000 0.279 120 V C 1.840 177.598 176.094 -0.560 0.000 1.314 120 V CA 0.663 62.771 62.300 -0.320 0.000 1.125 120 V CB -0.739 30.965 31.823 -0.199 0.000 0.907 120 V HN 0.394 nan 8.190 nan 0.000 0.434 121 A N 1.000 123.276 122.820 -0.907 0.000 1.883 121 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 121 A C 1.998 179.315 177.584 -0.445 0.000 1.186 121 A CA 2.337 53.669 52.037 -1.174 0.000 0.624 121 A CB -0.697 17.582 19.000 -1.201 0.000 0.822 121 A HN 0.548 nan 8.150 nan 0.000 0.444 122 D N -0.788 119.439 120.400 -0.289 0.000 2.084 122 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 122 D C 2.125 178.352 176.300 -0.122 0.000 0.985 122 D CA 1.942 55.856 54.000 -0.142 0.000 0.826 122 D CB -0.588 40.141 40.800 -0.118 0.000 0.978 122 D HN 0.409 nan 8.370 nan 0.000 0.456 123 T N 1.589 116.045 114.554 -0.164 0.000 2.652 123 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 123 T C 2.265 176.854 174.700 -0.185 0.000 1.039 123 T CA 0.640 62.634 62.100 -0.176 0.000 1.153 123 T CB -0.387 68.365 68.868 -0.194 0.000 0.863 123 T HN 0.108 nan 8.240 nan 0.000 0.428 124 L N 0.547 121.663 121.223 -0.179 0.000 2.083 124 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 124 L C 2.850 179.744 176.870 0.039 0.000 1.083 124 L CA 1.312 56.095 54.840 -0.096 0.000 0.752 124 L CB -0.474 41.557 42.059 -0.046 0.000 0.899 124 L HN 0.216 nan 8.230 nan 0.000 0.433 125 R N -0.109 120.446 120.500 0.092 0.000 2.081 125 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 125 R C 2.392 178.751 176.300 0.098 0.000 1.131 125 R CA 1.428 57.638 56.100 0.183 0.000 0.960 125 R CB -0.281 30.141 30.300 0.203 0.000 0.856 125 R HN 0.306 nan 8.270 nan 0.000 0.436 126 Q N 0.901 120.710 119.800 0.016 0.000 2.045 126 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 126 Q C 1.764 177.745 176.000 -0.031 0.000 0.991 126 Q CA 2.197 57.989 55.803 -0.017 0.000 0.851 126 Q CB -0.028 28.669 28.738 -0.068 0.000 0.911 126 Q HN 0.229 nan 8.270 nan 0.000 0.418 127 K N -0.485 119.870 120.400 -0.075 0.000 2.063 127 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 127 K C 2.071 178.678 176.600 0.011 0.000 1.048 127 K CA 1.364 57.609 56.287 -0.071 0.000 0.928 127 K CB -0.295 32.111 32.500 -0.157 0.000 0.713 127 K HN 0.069 nan 8.250 nan 0.000 0.442 128 V N 0.768 120.712 119.914 0.050 0.000 2.307 128 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 128 V C 1.955 178.028 176.094 -0.035 0.000 1.045 128 V CA 1.781 64.120 62.300 0.065 0.000 1.024 128 V CB -0.374 31.561 31.823 0.188 0.000 0.651 128 V HN 0.338 nan 8.190 nan 0.000 0.449 129 E N -0.018 120.167 120.200 -0.026 0.000 2.077 129 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 129 E C 1.986 178.551 176.600 -0.058 0.000 0.989 129 E CA 1.496 57.852 56.400 -0.072 0.000 0.800 129 E CB -0.148 29.569 29.700 0.028 0.000 0.746 129 E HN 0.599 nan 8.360 nan 0.000 0.452 130 D N 0.190 120.575 120.400 -0.026 0.000 2.104 130 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 130 D C 1.859 178.151 176.300 -0.014 0.000 0.994 130 D CA 1.417 55.404 54.000 -0.022 0.000 0.830 130 D CB -0.347 40.445 40.800 -0.014 0.000 0.959 130 D HN 0.201 nan 8.370 nan 0.000 0.452 131 A N 0.609 123.442 122.820 0.021 0.000 1.972 131 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 131 A C 2.533 180.163 177.584 0.076 0.000 1.169 131 A CA 1.120 53.219 52.037 0.103 0.000 0.635 131 A CB -0.600 18.467 19.000 0.112 0.000 0.810 131 A HN 0.151 nan 8.150 nan 0.000 0.446 132 V N 1.307 121.190 119.914 -0.052 0.000 2.270 132 V HA -0.294 3.825 4.120 -0.000 0.000 0.245 132 V C 2.722 178.775 176.094 -0.069 0.000 1.043 132 V CA 2.252 64.493 62.300 -0.098 0.000 1.014 132 V CB -0.957 30.679 31.823 -0.312 0.000 0.645 132 V HN 0.817 nan 8.190 nan 0.000 0.447 133 R N 1.025 121.481 120.500 -0.074 0.000 2.096 133 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 133 R C 2.054 178.283 176.300 -0.120 0.000 1.127 133 R CA 2.002 58.062 56.100 -0.067 0.000 0.968 133 R CB -0.541 29.731 30.300 -0.047 0.000 0.861 133 R HN 0.526 nan 8.270 nan 0.000 0.440 134 E N 1.272 121.364 120.200 -0.180 0.000 2.106 134 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 134 E C 0.070 176.277 176.600 -0.655 0.000 0.984 134 E CA 1.038 57.206 56.400 -0.387 0.000 0.806 134 E CB 0.229 29.693 29.700 -0.394 0.000 0.750 134 E HN 0.552 nan 8.360 nan 0.000 0.458 135 H N -0.525 118.405 119.070 -0.234 0.000 2.336 135 H HA 0.181 4.737 4.556 -0.000 0.000 0.230 135 H C -2.018 173.193 175.328 -0.196 0.000 1.426 135 H CA -1.496 54.304 56.048 -0.414 0.000 1.359 135 H CB 1.143 30.348 29.762 -0.929 0.000 1.555 135 H HN 0.229 nan 8.280 nan 0.000 0.512 136 P HA -0.115 nan 4.420 nan 0.000 0.230 136 P C 0.796 178.161 177.300 0.109 0.000 1.158 136 P CA 0.955 64.078 63.100 0.039 0.000 0.769 136 P CB 0.372 32.080 31.700 0.012 0.000 0.807 137 D N -2.647 117.854 120.400 0.167 0.000 2.349 137 D HA -0.056 4.584 4.640 -0.000 0.000 0.214 137 D C 0.317 176.832 176.300 0.358 0.000 1.063 137 D CA -0.143 53.995 54.000 0.230 0.000 0.847 137 D CB -0.660 40.270 40.800 0.216 0.000 0.933 137 D HN 0.081 nan 8.370 nan 0.000 0.513 138 Y N 1.578 121.927 120.300 0.082 0.000 2.304 138 Y HA 0.309 4.859 4.550 -0.000 0.000 0.327 138 Y C 1.085 177.023 175.900 0.063 0.000 1.209 138 Y CA -1.530 56.609 58.100 0.065 0.000 1.299 138 Y CB 0.691 39.182 38.460 0.051 0.000 1.249 138 Y HN -0.187 nan 8.280 nan 0.000 0.519 139 R N 2.090 122.685 120.500 0.159 0.000 2.221 139 R HA 0.529 4.869 4.340 -0.000 0.000 0.327 139 R C -1.571 174.800 176.300 0.118 0.000 1.033 139 R CA -0.459 55.715 56.100 0.124 0.000 0.887 139 R CB 0.493 30.848 30.300 0.092 0.000 1.057 139 R HN 0.507 nan 8.270 nan 0.000 0.455 140 V N 5.550 125.539 119.914 0.124 0.000 2.530 140 V HA 0.243 4.363 4.120 -0.000 0.000 0.282 140 V C -0.191 175.930 176.094 0.046 0.000 1.048 140 V CA -0.329 62.041 62.300 0.117 0.000 0.997 140 V CB 1.441 33.367 31.823 0.171 0.000 0.987 140 V HN 0.519 nan 8.190 nan 0.000 0.477 141 V N 5.543 125.493 119.914 0.060 0.000 2.569 141 V HA 0.509 4.629 4.120 -0.000 0.000 0.301 141 V C -0.807 175.409 176.094 0.202 0.000 1.044 141 V CA -0.599 61.685 62.300 -0.027 0.000 0.874 141 V CB 1.733 33.349 31.823 -0.345 0.000 1.002 141 V HN 0.587 nan 8.190 nan 0.000 0.424 142 F N 2.207 122.137 119.950 -0.035 0.000 2.425 142 F HA 0.869 5.396 4.527 -0.000 0.000 0.331 142 F C 0.546 176.372 175.800 0.044 0.000 1.085 142 F CA -0.933 57.083 58.000 0.027 0.000 1.028 142 F CB 1.963 41.022 39.000 0.098 0.000 1.177 142 F HN 0.521 nan 8.300 nan 0.000 0.487 143 T N 0.155 114.869 114.554 0.266 0.000 2.830 143 T HA 0.736 5.086 4.350 -0.000 0.000 0.322 143 T C -0.913 173.935 174.700 0.247 0.000 1.501 143 T CA -0.192 62.055 62.100 0.246 0.000 1.036 143 T CB 1.714 70.719 68.868 0.228 0.000 1.379 143 T HN 1.129 nan 8.240 nan 0.000 0.493 144 G N 1.666 110.638 108.800 0.287 0.000 2.338 144 G HA2 0.441 4.401 3.960 -0.000 0.000 0.295 144 G HA3 0.441 4.401 3.960 -0.000 0.000 0.295 144 G C -2.105 172.975 174.900 0.300 0.000 1.461 144 G CA -0.652 44.588 45.100 0.233 0.000 0.817 144 G HN 0.976 nan 8.290 nan 0.000 0.556 145 H N 0.443 119.586 119.070 0.123 0.000 2.572 145 H HA 0.729 5.285 4.556 -0.000 0.000 0.359 145 H C 0.702 176.061 175.328 0.051 0.000 1.134 145 H CA 0.649 56.753 56.048 0.094 0.000 1.187 145 H CB 1.935 31.744 29.762 0.077 0.000 1.597 145 H HN 1.136 nan 8.280 nan 0.000 0.524 146 S N 1.857 117.237 115.700 -0.534 0.000 4.064 146 S HA -0.333 4.137 4.470 -0.000 0.000 0.625 146 S C 1.447 175.841 174.600 -0.343 0.000 2.010 146 S CA 1.266 59.250 58.200 -0.361 0.000 4.186 146 S CB -1.280 61.648 63.200 -0.454 0.000 0.211 146 S HN 0.710 nan 8.310 nan 0.000 0.605 147 L N 2.594 123.446 121.223 -0.619 0.000 2.265 147 L HA 0.209 4.549 4.340 -0.000 0.000 0.215 147 L C 2.103 178.721 176.870 -0.420 0.000 1.117 147 L CA 2.736 57.184 54.840 -0.653 0.000 0.782 147 L CB -1.080 40.438 42.059 -0.900 0.000 0.914 147 L HN 0.625 nan 8.230 nan 0.000 0.441 148 G N -1.245 107.396 108.800 -0.264 0.000 2.464 148 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.217 148 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.217 148 G C 1.443 176.273 174.900 -0.116 0.000 1.138 148 G CA 0.356 45.380 45.100 -0.125 0.000 0.793 148 G HN 0.543 nan 8.290 nan 0.000 0.539 149 G N 0.909 109.640 108.800 -0.114 0.000 2.421 149 G HA2 0.158 4.118 3.960 -0.000 0.000 0.217 149 G HA3 0.158 4.118 3.960 -0.000 0.000 0.217 149 G C 1.917 176.729 174.900 -0.147 0.000 1.143 149 G CA 1.331 46.391 45.100 -0.067 0.000 0.784 149 G HN 0.534 nan 8.290 nan 0.000 0.541 150 A N 0.724 123.390 122.820 -0.256 0.000 1.872 150 A HA 0.171 4.491 4.320 -0.000 0.000 0.214 150 A C 2.387 179.790 177.584 -0.302 0.000 1.187 150 A CA 0.992 52.846 52.037 -0.306 0.000 0.614 150 A CB -0.433 18.134 19.000 -0.721 0.000 0.826 150 A HN 0.313 nan 8.150 nan 0.000 0.442 151 L N -0.575 120.390 121.223 -0.430 0.000 2.042 151 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 151 L C 3.102 179.452 176.870 -0.865 0.000 1.076 151 L CA 1.100 55.563 54.840 -0.629 0.000 0.749 151 L CB -0.541 41.038 42.059 -0.799 0.000 0.893 151 L HN 0.452 nan 8.230 nan 0.000 0.432 152 A N -0.542 121.908 122.820 -0.616 0.000 1.908 152 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 152 A C 2.364 179.893 177.584 -0.091 0.000 1.181 152 A CA 2.407 54.318 52.037 -0.209 0.000 0.627 152 A CB -0.893 18.169 19.000 0.103 0.000 0.818 152 A HN 0.392 nan 8.150 nan 0.000 0.445 153 T N -0.389 114.090 114.554 -0.125 0.000 2.701 153 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 153 T C 1.914 176.574 174.700 -0.066 0.000 1.040 153 T CA 1.580 63.632 62.100 -0.079 0.000 1.147 153 T CB -0.478 68.348 68.868 -0.070 0.000 0.865 153 T HN 0.150 nan 8.240 nan 0.000 0.426 154 V N 1.803 121.666 119.914 -0.086 0.000 2.287 154 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 154 V C 2.876 178.755 176.094 -0.359 0.000 1.053 154 V CA 1.843 64.113 62.300 -0.050 0.000 1.027 154 V CB -1.248 30.568 31.823 -0.011 0.000 0.646 154 V HN 0.539 nan 8.190 nan 0.000 0.447 155 A N 0.490 122.830 122.820 -0.800 0.000 1.858 155 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 155 A C 2.461 179.944 177.584 -0.168 0.000 1.190 155 A CA 1.991 53.291 52.037 -1.229 0.000 0.617 155 A CB -1.383 16.695 19.000 -1.538 0.000 0.827 155 A HN 0.531 nan 8.150 nan 0.000 0.443 156 G N -0.536 108.308 108.800 0.072 0.000 2.442 156 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.219 156 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.219 156 G C 1.709 176.585 174.900 -0.040 0.000 1.141 156 G CA 1.583 46.650 45.100 -0.056 0.000 0.763 156 G HN 0.842 nan 8.290 nan 0.000 0.554 157 A N 0.460 123.302 122.820 0.037 0.000 1.930 157 A HA -0.018 4.301 4.320 -0.000 0.000 0.217 157 A C 2.110 179.819 177.584 0.208 0.000 1.175 157 A CA 2.091 54.241 52.037 0.188 0.000 0.627 157 A CB -0.384 18.835 19.000 0.365 0.000 0.815 157 A HN 0.328 nan 8.150 nan 0.000 0.443 158 D N -0.055 120.436 120.400 0.152 0.000 2.103 158 D HA -0.050 4.589 4.640 -0.000 0.000 0.199 158 D C 1.732 178.156 176.300 0.206 0.000 0.978 158 D CA 1.024 55.149 54.000 0.208 0.000 0.829 158 D CB -0.129 40.879 40.800 0.347 0.000 0.981 158 D HN 0.388 nan 8.370 nan 0.000 0.464 159 L N -0.166 121.178 121.223 0.202 0.000 2.509 159 L HA 0.170 4.510 4.340 -0.000 0.000 0.222 159 L C 1.234 178.094 176.870 -0.017 0.000 1.123 159 L CA -0.082 54.870 54.840 0.186 0.000 0.856 159 L CB 0.009 42.284 42.059 0.359 0.000 0.985 159 L HN -0.124 nan 8.230 nan 0.000 0.456 160 R N 0.118 120.579 120.500 -0.065 0.000 2.827 160 R HA 0.195 4.535 4.340 -0.000 0.000 0.269 160 R C 1.136 177.353 176.300 -0.138 0.000 1.048 160 R CA 0.904 56.904 56.100 -0.167 0.000 1.173 160 R CB 0.105 30.337 30.300 -0.113 0.000 1.070 160 R HN 0.242 nan 8.270 nan 0.000 0.498 161 G N 0.956 109.646 108.800 -0.183 0.000 2.136 161 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.242 161 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.242 161 G C 0.072 174.902 174.900 -0.117 0.000 0.989 161 G CA 0.374 45.407 45.100 -0.112 0.000 0.682 161 G HN 0.700 nan 8.290 nan 0.000 0.522 162 N N -0.130 118.434 118.700 -0.228 0.000 2.389 162 N HA 0.475 5.215 4.740 -0.000 0.000 0.260 162 N C 1.551 177.005 175.510 -0.093 0.000 1.191 162 N CA 1.220 54.186 53.050 -0.141 0.000 0.885 162 N CB 0.382 38.818 38.487 -0.085 0.000 1.162 162 N HN 1.152 nan 8.380 nan 0.000 0.512 163 G N -0.004 108.740 108.800 -0.094 0.000 2.279 163 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.223 163 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.223 163 G C -0.366 174.600 174.900 0.109 0.000 1.015 163 G CA 0.321 45.450 45.100 0.047 0.000 0.621 163 G HN 0.386 nan 8.290 nan 0.000 0.506 164 Y N 0.797 121.111 120.300 0.023 0.000 2.462 164 Y HA 0.809 5.359 4.550 -0.000 0.000 0.346 164 Y C -0.580 175.313 175.900 -0.011 0.000 0.976 164 Y CA -2.366 55.745 58.100 0.019 0.000 1.044 164 Y CB 0.962 39.444 38.460 0.037 0.000 1.230 164 Y HN -0.054 nan 8.280 nan 0.000 0.455 165 D N 2.754 123.192 120.400 0.064 0.000 2.372 165 D HA 0.365 5.005 4.640 -0.000 0.000 0.243 165 D C -0.507 175.780 176.300 -0.022 0.000 1.121 165 D CA 0.340 54.322 54.000 -0.030 0.000 0.898 165 D CB 1.196 41.994 40.800 -0.003 0.000 1.202 165 D HN 0.629 nan 8.370 nan 0.000 0.428 166 I N 2.064 122.544 120.570 -0.149 0.000 2.448 166 I HA 0.125 4.295 4.170 -0.000 0.000 0.281 166 I C -0.527 175.443 176.117 -0.244 0.000 1.027 166 I CA -0.855 60.291 61.300 -0.255 0.000 1.111 166 I CB 1.516 39.200 38.000 -0.526 0.000 1.236 166 I HN -0.019 nan 8.210 nan 0.000 0.452 167 D N 5.390 125.703 120.400 -0.145 0.000 2.255 167 D HA 0.403 5.043 4.640 -0.000 0.000 0.249 167 D C -0.395 175.828 176.300 -0.128 0.000 1.078 167 D CA 0.019 53.947 54.000 -0.119 0.000 0.896 167 D CB 2.327 43.156 40.800 0.048 0.000 1.194 167 D HN 0.038 nan 8.370 nan 0.000 0.429 168 V N 2.919 122.716 119.914 -0.195 0.000 2.448 168 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 168 V C -0.755 175.239 176.094 -0.167 0.000 1.025 168 V CA -0.763 61.485 62.300 -0.086 0.000 0.859 168 V CB 1.048 32.817 31.823 -0.090 0.000 0.988 168 V HN 0.329 nan 8.190 nan 0.000 0.431 169 F N 3.020 122.947 119.950 -0.038 0.000 2.430 169 F HA 0.540 5.067 4.527 -0.000 0.000 0.362 169 F C 0.670 176.354 175.800 -0.194 0.000 1.103 169 F CA -0.498 57.447 58.000 -0.092 0.000 1.045 169 F CB 1.818 40.815 39.000 -0.006 0.000 1.276 169 F HN 0.494 nan 8.300 nan 0.000 0.444 170 S N 1.790 117.374 115.700 -0.194 0.000 2.608 170 S HA 0.734 5.204 4.470 -0.000 0.000 0.291 170 S C -1.329 172.951 174.600 -0.533 0.000 1.146 170 S CA -0.660 57.422 58.200 -0.196 0.000 1.043 170 S CB 1.310 64.445 63.200 -0.109 0.000 1.037 170 S HN 0.411 nan 8.310 nan 0.000 0.520 171 Y N -0.081 120.167 120.300 -0.087 0.000 2.327 171 Y HA 0.558 5.107 4.550 -0.000 0.000 0.325 171 Y C 0.982 176.612 175.900 -0.451 0.000 0.999 171 Y CA -0.267 57.624 58.100 -0.349 0.000 1.195 171 Y CB 1.582 39.813 38.460 -0.382 0.000 1.132 171 Y HN 1.200 nan 8.280 nan 0.000 0.455 172 G N 2.108 110.766 108.800 -0.236 0.000 2.366 172 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.299 172 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.299 172 G C 0.137 175.119 174.900 0.137 0.000 1.020 172 G CA 0.218 45.430 45.100 0.186 0.000 1.026 172 G HN 0.954 nan 8.290 nan 0.000 0.512 173 A N 0.817 123.680 122.820 0.071 0.000 2.354 173 A HA 0.801 5.121 4.320 -0.000 0.000 0.269 173 A C -0.707 176.974 177.584 0.163 0.000 1.109 173 A CA -0.951 51.121 52.037 0.058 0.000 0.800 173 A CB 0.912 19.920 19.000 0.014 0.000 1.045 173 A HN 0.339 nan 8.150 nan 0.000 0.489 174 P HA 0.119 nan 4.420 nan 0.000 0.274 174 P C -0.501 176.900 177.300 0.168 0.000 1.260 174 P CA -0.209 62.997 63.100 0.178 0.000 0.793 174 P CB 0.520 32.370 31.700 0.249 0.000 1.048 175 R N -0.616 119.883 120.500 -0.002 0.000 2.582 175 R HA 0.288 4.628 4.340 -0.000 0.000 0.271 175 R C 0.656 177.116 176.300 0.267 0.000 1.078 175 R CA -0.571 55.461 56.100 -0.114 0.000 1.127 175 R CB 0.311 30.448 30.300 -0.271 0.000 1.038 175 R HN 0.243 nan 8.270 nan 0.000 0.500 176 V N 0.489 120.602 119.914 0.332 0.000 3.432 176 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 176 V C 0.196 176.642 176.094 0.586 0.000 1.464 176 V CA 1.025 63.644 62.300 0.533 0.000 1.046 176 V CB 0.620 32.689 31.823 0.409 0.000 0.887 176 V HN 1.042 nan 8.190 nan 0.000 0.441 177 G N 0.628 109.702 108.800 0.457 0.000 2.335 177 G HA2 0.160 4.120 3.960 -0.000 0.000 0.291 177 G HA3 0.160 4.120 3.960 -0.000 0.000 0.291 177 G C -0.974 173.902 174.900 -0.039 0.000 1.261 177 G CA -0.060 45.167 45.100 0.212 0.000 0.871 177 G HN 0.334 nan 8.290 nan 0.000 0.491 178 N N -0.623 118.047 118.700 -0.048 0.000 2.443 178 N HA 0.326 5.066 4.740 -0.000 0.000 0.294 178 N C 1.212 176.742 175.510 0.032 0.000 1.289 178 N CA -0.378 52.620 53.050 -0.087 0.000 0.966 178 N CB 0.778 39.198 38.487 -0.112 0.000 1.122 178 N HN 0.540 nan 8.380 nan 0.000 0.569 179 R N -0.744 119.768 120.500 0.019 0.000 2.092 179 R HA 0.110 4.450 4.340 -0.000 0.000 0.231 179 R C 2.022 178.367 176.300 0.076 0.000 1.119 179 R CA 1.652 57.776 56.100 0.039 0.000 0.970 179 R CB -0.943 29.369 30.300 0.020 0.000 0.864 179 R HN 0.714 nan 8.270 nan 0.000 0.440 180 A N -0.236 122.636 122.820 0.087 0.000 1.902 180 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 180 A C 2.007 179.736 177.584 0.241 0.000 1.181 180 A CA 1.341 53.450 52.037 0.120 0.000 0.623 180 A CB -0.767 18.276 19.000 0.071 0.000 0.818 180 A HN 0.452 nan 8.150 nan 0.000 0.443 181 F N 0.815 120.789 119.950 0.041 0.000 2.206 181 F HA 0.065 4.592 4.527 -0.000 0.000 0.298 181 F C 2.494 178.379 175.800 0.142 0.000 1.090 181 F CA 0.481 58.534 58.000 0.088 0.000 1.323 181 F CB -0.699 38.321 39.000 0.034 0.000 1.028 181 F HN 0.248 nan 8.300 nan 0.000 0.492 182 A N -0.263 122.585 122.820 0.047 0.000 1.969 182 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 182 A C 2.144 179.722 177.584 -0.011 0.000 1.169 182 A CA 1.579 53.586 52.037 -0.051 0.000 0.635 182 A CB -0.684 18.320 19.000 0.006 0.000 0.810 182 A HN 0.479 nan 8.150 nan 0.000 0.445 183 E N -1.454 118.785 120.200 0.065 0.000 2.107 183 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 183 E C 1.685 178.321 176.600 0.061 0.000 0.982 183 E CA 1.062 57.495 56.400 0.055 0.000 0.809 183 E CB -0.221 29.526 29.700 0.078 0.000 0.756 183 E HN 0.697 nan 8.360 nan 0.000 0.459 184 F N 1.338 121.296 119.950 0.013 0.000 2.102 184 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 184 F C 1.819 177.596 175.800 -0.039 0.000 1.105 184 F CA 1.253 59.271 58.000 0.030 0.000 1.239 184 F CB -0.068 39.026 39.000 0.157 0.000 0.991 184 F HN -0.087 nan 8.300 nan 0.000 0.474 185 L N -0.456 120.693 121.223 -0.124 0.000 2.191 185 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 185 L C 2.208 178.925 176.870 -0.256 0.000 1.103 185 L CA 1.572 56.251 54.840 -0.268 0.000 0.769 185 L CB -1.084 40.788 42.059 -0.312 0.000 0.908 185 L HN 0.162 nan 8.230 nan 0.000 0.438 186 T N -0.720 113.721 114.554 -0.188 0.000 2.867 186 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 186 T C 1.736 176.325 174.700 -0.184 0.000 1.057 186 T CA 1.600 63.604 62.100 -0.160 0.000 1.136 186 T CB -0.028 68.779 68.868 -0.101 0.000 0.874 186 T HN 0.374 nan 8.240 nan 0.000 0.466 187 V N -1.395 118.385 119.914 -0.224 0.000 3.621 187 V HA 0.289 4.409 4.120 -0.000 0.000 0.263 187 V C 0.914 176.837 176.094 -0.285 0.000 1.272 187 V CA -0.347 61.827 62.300 -0.211 0.000 1.080 187 V CB -0.741 30.992 31.823 -0.149 0.000 0.816 187 V HN 0.258 nan 8.190 nan 0.000 0.451 188 Q N 2.541 122.062 119.800 -0.464 0.000 2.485 188 Q HA 0.061 4.401 4.340 -0.000 0.000 0.348 188 Q C 0.578 176.410 176.000 -0.280 0.000 1.097 188 Q CA 1.114 56.624 55.803 -0.488 0.000 1.079 188 Q CB 0.474 28.859 28.738 -0.590 0.000 1.108 188 Q HN 0.846 nan 8.270 nan 0.000 0.400 189 T N -0.134 114.297 114.554 -0.205 0.000 2.884 189 T HA 0.655 5.005 4.350 -0.000 0.000 0.277 189 T C 0.716 175.333 174.700 -0.138 0.000 0.976 189 T CA -0.110 61.903 62.100 -0.145 0.000 0.956 189 T CB 1.585 70.393 68.868 -0.100 0.000 1.113 189 T HN 1.006 nan 8.240 nan 0.000 0.554 190 G N -0.899 107.832 108.800 -0.115 0.000 2.203 190 G HA2 0.411 4.371 3.960 -0.000 0.000 0.231 190 G HA3 0.411 4.371 3.960 -0.000 0.000 0.231 190 G C 0.613 175.429 174.900 -0.140 0.000 1.058 190 G CA 0.034 45.062 45.100 -0.120 0.000 0.781 190 G HN 2.406 nan 8.290 nan 0.000 0.496 191 G N -2.323 106.399 108.800 -0.130 0.000 2.362 191 G HA2 0.525 4.485 3.960 -0.000 0.000 0.656 191 G HA3 0.525 4.485 3.960 -0.000 0.000 0.656 191 G C -0.555 174.225 174.900 -0.200 0.000 1.376 191 G CA 0.146 45.158 45.100 -0.146 0.000 0.971 191 G HN 1.364 nan 8.290 nan 0.000 0.636 192 T N 0.556 114.961 114.554 -0.249 0.000 2.856 192 T HA 0.585 4.935 4.350 -0.000 0.000 0.283 192 T C -0.274 174.104 174.700 -0.537 0.000 1.008 192 T CA -0.446 61.402 62.100 -0.421 0.000 0.997 192 T CB 1.710 70.255 68.868 -0.539 0.000 0.992 192 T HN 1.261 nan 8.240 nan 0.000 0.454 193 L N 3.837 124.758 121.223 -0.504 0.000 2.255 193 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 193 L C -1.523 175.045 176.870 -0.504 0.000 1.046 193 L CA -0.610 53.978 54.840 -0.421 0.000 0.816 193 L CB -0.336 41.560 42.059 -0.272 0.000 1.197 193 L HN 0.570 nan 8.230 nan 0.000 0.427 194 Y N 4.945 125.001 120.300 -0.406 0.000 2.454 194 Y HA 0.433 4.983 4.550 -0.000 0.000 0.345 194 Y C 0.464 176.199 175.900 -0.275 0.000 0.970 194 Y CA -0.259 57.642 58.100 -0.331 0.000 1.204 194 Y CB 0.566 38.661 38.460 -0.607 0.000 1.122 194 Y HN 0.554 nan 8.280 nan 0.000 0.514 195 R N 5.107 125.617 120.500 0.017 0.000 2.215 195 R HA 0.510 4.850 4.340 -0.000 0.000 0.337 195 R C -1.312 174.981 176.300 -0.013 0.000 1.010 195 R CA -0.322 55.740 56.100 -0.064 0.000 0.871 195 R CB 0.144 30.402 30.300 -0.071 0.000 1.134 195 R HN 0.711 nan 8.270 nan 0.000 0.477 196 I N 4.133 124.613 120.570 -0.149 0.000 2.359 196 I HA 0.295 4.465 4.170 -0.000 0.000 0.294 196 I C 0.293 176.563 176.117 0.256 0.000 0.987 196 I CA -0.492 60.799 61.300 -0.016 0.000 1.225 196 I CB 1.969 39.812 38.000 -0.262 0.000 1.366 196 I HN 0.647 nan 8.210 nan 0.000 0.466 197 T N 1.165 115.986 114.554 0.446 0.000 2.896 197 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 197 T C -1.014 174.033 174.700 0.578 0.000 1.108 197 T CA -0.774 61.682 62.100 0.594 0.000 1.004 197 T CB 1.990 71.102 68.868 0.408 0.000 1.159 197 T HN 0.643 nan 8.240 nan 0.000 0.499 198 H N 1.635 120.889 119.070 0.307 0.000 2.658 198 H HA 0.356 4.912 4.556 -0.000 0.000 0.337 198 H C 1.228 176.645 175.328 0.149 0.000 1.009 198 H CA 0.051 56.062 56.048 -0.061 0.000 1.231 198 H CB 1.529 30.905 29.762 -0.644 0.000 1.508 198 H HN 1.235 nan 8.280 nan 0.000 0.517 199 T N 2.866 117.256 114.554 -0.273 0.000 3.485 199 T HA -0.414 3.936 4.350 -0.000 0.000 0.120 199 T C 0.918 175.781 174.700 0.271 0.000 1.733 199 T CA 1.970 64.046 62.100 -0.040 0.000 0.863 199 T CB -1.188 67.396 68.868 -0.473 0.000 0.967 199 T HN 0.791 nan 8.240 nan 0.000 0.405 200 N N 1.973 120.718 118.700 0.075 0.000 2.538 200 N HA 0.272 5.012 4.740 -0.000 0.000 0.291 200 N C -0.815 174.764 175.510 0.114 0.000 1.323 200 N CA -0.047 53.071 53.050 0.115 0.000 0.934 200 N CB 0.092 38.627 38.487 0.079 0.000 1.255 200 N HN 0.767 nan 8.380 nan 0.000 0.509 201 D N 0.897 121.397 120.400 0.166 0.000 2.487 201 D HA -0.067 4.573 4.640 -0.000 0.000 0.243 201 D C 1.159 177.558 176.300 0.165 0.000 1.154 201 D CA -0.119 54.022 54.000 0.234 0.000 0.876 201 D CB 0.746 41.791 40.800 0.408 0.000 1.161 201 D HN 0.350 nan 8.370 nan 0.000 0.478 202 I N 3.878 124.514 120.570 0.110 0.000 2.394 202 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 202 I C 1.687 177.816 176.117 0.019 0.000 1.136 202 I CA 0.674 62.005 61.300 0.052 0.000 1.425 202 I CB 0.311 38.331 38.000 0.033 0.000 1.079 202 I HN 0.327 nan 8.210 nan 0.000 0.425 203 V N 2.188 122.086 119.914 -0.026 0.000 2.358 203 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 203 V C -0.624 175.518 176.094 0.080 0.000 1.047 203 V CA 1.802 64.081 62.300 -0.036 0.000 1.035 203 V CB -1.962 29.721 31.823 -0.233 0.000 0.658 203 V HN 0.389 nan 8.190 nan 0.000 0.452 204 P HA -0.046 nan 4.420 nan 0.000 0.239 204 P C 1.235 178.683 177.300 0.246 0.000 1.184 204 P CA 0.923 64.183 63.100 0.266 0.000 0.760 204 P CB -0.089 31.753 31.700 0.237 0.000 0.884 205 R N -1.357 119.203 120.500 0.100 0.000 2.359 205 R HA 0.304 4.644 4.340 -0.000 0.000 0.231 205 R C 0.294 176.549 176.300 -0.075 0.000 0.913 205 R CA 0.139 56.257 56.100 0.028 0.000 1.075 205 R CB 0.018 30.330 30.300 0.020 0.000 1.087 205 R HN 0.191 nan 8.270 nan 0.000 0.515 206 L N 0.167 121.327 121.223 -0.105 0.000 2.371 206 L HA 0.548 4.888 4.340 -0.000 0.000 0.262 206 L C -2.431 174.262 176.870 -0.296 0.000 1.006 206 L CA -2.789 51.900 54.840 -0.251 0.000 0.818 206 L CB 2.432 44.381 42.059 -0.183 0.000 1.354 206 L HN -0.197 nan 8.230 nan 0.000 0.415 207 P HA 0.170 nan 4.420 nan 0.000 0.271 207 P C -2.612 174.241 177.300 -0.745 0.000 1.233 207 P CA -1.135 61.375 63.100 -0.984 0.000 0.789 207 P CB -0.244 30.592 31.700 -1.440 0.000 0.951 208 P HA 0.193 nan 4.420 nan 0.000 0.274 208 P C 0.944 178.228 177.300 -0.027 0.000 1.237 208 P CA -0.191 62.752 63.100 -0.262 0.000 0.793 208 P CB 0.478 32.084 31.700 -0.157 0.000 0.977 209 R N 1.233 121.744 120.500 0.019 0.000 2.120 209 R HA -0.148 4.191 4.340 -0.000 0.000 0.234 209 R C 1.367 177.707 176.300 0.066 0.000 1.123 209 R CA 1.486 57.623 56.100 0.061 0.000 0.975 209 R CB -0.590 29.725 30.300 0.026 0.000 0.866 209 R HN 0.563 nan 8.270 nan 0.000 0.446 210 E N -0.284 119.945 120.200 0.048 0.000 2.401 210 E HA -0.107 4.243 4.350 -0.000 0.000 0.199 210 E C 0.507 176.991 176.600 -0.194 0.000 1.023 210 E CA 0.792 57.154 56.400 -0.063 0.000 0.859 210 E CB -0.093 29.545 29.700 -0.104 0.000 0.780 210 E HN 0.236 nan 8.360 nan 0.000 0.523 211 F N -0.785 119.181 119.950 0.027 0.000 2.668 211 F HA 0.336 4.863 4.527 -0.000 0.000 0.297 211 F C 1.407 177.309 175.800 0.171 0.000 1.124 211 F CA 0.172 58.242 58.000 0.117 0.000 1.353 211 F CB 0.773 39.850 39.000 0.128 0.000 0.992 211 F HN 0.039 nan 8.300 nan 0.000 0.524 212 G N -0.789 108.113 108.800 0.171 0.000 2.141 212 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.242 212 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.242 212 G C -0.167 174.706 174.900 -0.045 0.000 0.982 212 G CA -0.509 44.610 45.100 0.032 0.000 0.662 212 G HN 0.283 nan 8.290 nan 0.000 0.527 213 Y N 0.600 120.914 120.300 0.023 0.000 2.352 213 Y HA 0.729 5.279 4.550 -0.000 0.000 0.326 213 Y C 0.786 176.662 175.900 -0.039 0.000 1.166 213 Y CA -0.254 57.843 58.100 -0.004 0.000 1.182 213 Y CB 2.135 40.567 38.460 -0.046 0.000 1.216 213 Y HN 0.117 nan 8.280 nan 0.000 0.474 214 S N 0.725 116.472 115.700 0.078 0.000 2.564 214 S HA 0.391 4.861 4.470 -0.000 0.000 0.274 214 S C -1.669 172.921 174.600 -0.016 0.000 1.124 214 S CA -0.749 57.469 58.200 0.030 0.000 0.869 214 S CB 0.801 64.022 63.200 0.035 0.000 1.105 214 S HN 0.533 nan 8.310 nan 0.000 0.472 215 H N 1.523 120.615 119.070 0.036 0.000 2.467 215 H HA 0.445 5.001 4.556 -0.000 0.000 0.331 215 H C 0.496 175.803 175.328 -0.035 0.000 1.120 215 H CA -0.237 55.813 56.048 0.003 0.000 1.270 215 H CB 1.485 31.245 29.762 -0.004 0.000 1.466 215 H HN 0.723 nan 8.280 nan 0.000 0.504 216 S N 1.830 117.590 115.700 0.101 0.000 2.617 216 S HA 0.234 4.704 4.470 -0.000 0.000 0.259 216 S C 0.541 175.124 174.600 -0.029 0.000 1.301 216 S CA -0.756 57.438 58.200 -0.010 0.000 0.984 216 S CB 1.291 64.440 63.200 -0.086 0.000 0.954 216 S HN 0.506 nan 8.310 nan 0.000 0.572 217 S N 1.087 116.748 115.700 -0.065 0.000 2.536 217 S HA 0.749 5.219 4.470 -0.000 0.000 0.298 217 S C -2.692 171.846 174.600 -0.103 0.000 1.083 217 S CA -1.646 56.504 58.200 -0.084 0.000 0.995 217 S CB 1.073 64.231 63.200 -0.071 0.000 1.058 217 S HN 0.705 nan 8.310 nan 0.000 0.488 218 P HA 0.425 nan 4.420 nan 0.000 0.317 218 P C -1.314 175.885 177.300 -0.168 0.000 1.307 218 P CA -0.454 62.550 63.100 -0.160 0.000 0.749 218 P CB 0.489 32.050 31.700 -0.232 0.000 1.377 219 E N -0.748 119.314 120.200 -0.231 0.000 2.263 219 E HA 0.312 4.662 4.350 -0.000 0.000 0.268 219 E C -1.637 174.883 176.600 -0.134 0.000 0.884 219 E CA -0.587 55.733 56.400 -0.133 0.000 0.766 219 E CB 1.036 30.661 29.700 -0.125 0.000 1.196 219 E HN 0.294 nan 8.360 nan 0.000 0.416 220 Y N 3.455 123.828 120.300 0.121 0.000 2.491 220 Y HA 0.279 4.829 4.550 -0.000 0.000 0.334 220 Y C -0.677 175.399 175.900 0.293 0.000 0.969 220 Y CA -0.795 57.443 58.100 0.231 0.000 1.241 220 Y CB 0.695 39.295 38.460 0.233 0.000 1.105 220 Y HN 0.491 nan 8.280 nan 0.000 0.503 221 W N 6.501 127.920 121.300 0.199 0.000 2.335 221 W HA 0.592 5.252 4.660 -0.000 0.000 0.307 221 W C -1.176 175.445 176.519 0.170 0.000 1.117 221 W CA -1.811 55.625 57.345 0.151 0.000 1.228 221 W CB 0.537 30.044 29.460 0.078 0.000 1.240 221 W HN 0.367 nan 8.180 nan 0.000 0.468 222 I N 7.927 128.437 120.570 -0.101 0.000 2.312 222 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 222 I C 1.039 176.788 176.117 -0.614 0.000 1.031 222 I CA -0.115 61.047 61.300 -0.229 0.000 1.293 222 I CB 1.041 38.978 38.000 -0.105 0.000 1.403 222 I HN 0.454 nan 8.210 nan 0.000 0.484 223 K N 3.221 123.240 120.400 -0.635 0.000 2.379 223 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 223 K C 0.616 177.014 176.600 -0.337 0.000 1.031 223 K CA 0.070 55.910 56.287 -0.746 0.000 1.037 223 K CB 0.135 32.252 32.500 -0.640 0.000 0.824 223 K HN 0.699 nan 8.250 nan 0.000 0.516 224 S N 0.970 116.574 115.700 -0.160 0.000 2.564 224 S HA 0.265 4.735 4.470 -0.000 0.000 0.278 224 S C 0.786 175.435 174.600 0.083 0.000 1.333 224 S CA -0.854 57.325 58.200 -0.034 0.000 1.048 224 S CB 1.146 64.350 63.200 0.006 0.000 0.900 224 S HN 0.252 nan 8.310 nan 0.000 0.505 225 G N 1.380 110.193 108.800 0.021 0.000 2.716 225 G HA2 0.357 4.317 3.960 -0.000 0.000 0.251 225 G HA3 0.357 4.317 3.960 -0.000 0.000 0.251 225 G C -0.137 174.798 174.900 0.057 0.000 1.224 225 G CA -0.664 44.441 45.100 0.009 0.000 0.891 225 G HN 0.768 nan 8.290 nan 0.000 0.561 226 T N 0.985 115.522 114.554 -0.028 0.000 2.888 226 T HA 0.265 4.615 4.350 -0.000 0.000 0.301 226 T C 1.088 175.276 174.700 -0.854 0.000 1.001 226 T CA 0.404 62.322 62.100 -0.302 0.000 1.147 226 T CB 0.135 68.958 68.868 -0.076 0.000 0.931 226 T HN 0.673 nan 8.240 nan 0.000 0.541 227 L N 1.602 121.521 121.223 -2.173 0.000 4.406 227 L HA -0.141 4.199 4.340 -0.000 0.000 0.406 227 L C -0.324 176.022 176.870 -0.874 0.000 1.133 227 L CA -0.071 53.627 54.840 -1.905 0.000 0.974 227 L CB -1.912 39.600 42.059 -0.912 0.000 2.152 227 L HN 0.419 nan 8.230 nan 0.000 0.736 228 V N -0.650 118.989 119.914 -0.458 0.000 2.487 228 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 228 V C -1.929 174.363 176.094 0.330 0.000 1.028 228 V CA -1.526 60.774 62.300 0.001 0.000 0.860 228 V CB 1.853 33.664 31.823 -0.021 0.000 0.991 228 V HN -0.150 nan 8.190 nan 0.000 0.427 229 P HA 0.121 nan 4.420 nan 0.000 0.266 229 P C -0.566 176.850 177.300 0.193 0.000 1.195 229 P CA 0.083 63.345 63.100 0.269 0.000 0.768 229 P CB 0.498 32.307 31.700 0.183 0.000 0.838 230 V N 2.899 122.934 119.914 0.202 0.000 2.481 230 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 230 V C 0.808 177.078 176.094 0.294 0.000 1.042 230 V CA -0.175 62.234 62.300 0.182 0.000 0.928 230 V CB 1.222 33.030 31.823 -0.026 0.000 0.986 230 V HN 0.726 nan 8.190 nan 0.000 0.462 231 T N 1.272 115.890 114.554 0.106 0.000 2.927 231 T HA 0.445 4.795 4.350 -0.000 0.000 0.286 231 T C 0.951 175.542 174.700 -0.182 0.000 1.040 231 T CA -0.753 61.233 62.100 -0.189 0.000 1.010 231 T CB 1.557 70.330 68.868 -0.158 0.000 1.177 231 T HN 0.684 nan 8.240 nan 0.000 0.546 232 R N 0.718 120.954 120.500 -0.441 0.000 2.237 232 R HA 0.018 4.357 4.340 -0.000 0.000 0.219 232 R C 0.984 177.310 176.300 0.044 0.000 1.080 232 R CA 1.382 57.428 56.100 -0.090 0.000 0.995 232 R CB -0.878 29.328 30.300 -0.156 0.000 0.875 232 R HN 0.633 nan 8.270 nan 0.000 0.462 233 N N 0.703 119.397 118.700 -0.010 0.000 2.521 233 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 233 N C -0.000 175.533 175.510 0.038 0.000 1.146 233 N CA 0.583 53.647 53.050 0.023 0.000 0.893 233 N CB 0.308 38.792 38.487 -0.005 0.000 0.975 233 N HN 0.258 nan 8.380 nan 0.000 0.451 234 D N 0.158 120.590 120.400 0.053 0.000 2.363 234 D HA 0.159 4.799 4.640 -0.000 0.000 0.214 234 D C -0.086 176.242 176.300 0.046 0.000 1.093 234 D CA 0.208 54.219 54.000 0.019 0.000 0.837 234 D CB 0.920 41.719 40.800 -0.002 0.000 0.948 234 D HN 0.282 nan 8.370 nan 0.000 0.507 235 I N 1.418 122.089 120.570 0.169 0.000 2.355 235 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 235 I C -0.405 175.886 176.117 0.290 0.000 0.999 235 I CA -0.727 60.739 61.300 0.276 0.000 1.163 235 I CB 2.341 40.634 38.000 0.489 0.000 1.316 235 I HN -0.406 nan 8.210 nan 0.000 0.454 236 V N 6.674 126.759 119.914 0.285 0.000 2.398 236 V HA 0.258 4.378 4.120 -0.000 0.000 0.286 236 V C 0.244 176.489 176.094 0.250 0.000 1.026 236 V CA -0.829 61.631 62.300 0.268 0.000 0.868 236 V CB 1.863 33.862 31.823 0.294 0.000 0.982 236 V HN 0.613 nan 8.190 nan 0.000 0.443 237 K N 5.448 125.931 120.400 0.138 0.000 2.316 237 K HA 0.459 4.779 4.320 -0.000 0.000 0.289 237 K C -0.940 175.609 176.600 -0.084 0.000 1.070 237 K CA -0.219 56.005 56.287 -0.105 0.000 0.928 237 K CB 0.336 32.764 32.500 -0.120 0.000 1.039 237 K HN 0.591 nan 8.250 nan 0.000 0.480 238 I N 4.786 125.283 120.570 -0.122 0.000 2.354 238 I HA 0.162 4.332 4.170 -0.000 0.000 0.286 238 I C -0.003 176.038 176.117 -0.126 0.000 1.007 238 I CA -0.530 60.716 61.300 -0.090 0.000 1.167 238 I CB 1.552 39.500 38.000 -0.087 0.000 1.320 238 I HN 0.548 nan 8.210 nan 0.000 0.458 239 E N 4.496 124.639 120.200 -0.096 0.000 2.248 239 E HA 0.692 5.042 4.350 -0.000 0.000 0.272 239 E C -0.094 176.464 176.600 -0.071 0.000 1.008 239 E CA -0.677 55.670 56.400 -0.088 0.000 0.856 239 E CB 1.831 31.492 29.700 -0.065 0.000 1.120 239 E HN 0.804 nan 8.360 nan 0.000 0.397 240 G N 1.803 110.565 108.800 -0.063 0.000 3.367 240 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.686 240 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.686 240 G C -0.449 174.426 174.900 -0.042 0.000 1.146 240 G CA -1.031 44.041 45.100 -0.048 0.000 0.913 240 G HN 0.455 nan 8.290 nan 0.000 0.554 241 I N 2.698 123.251 120.570 -0.028 0.000 2.821 241 I HA 0.024 4.194 4.170 -0.000 0.000 0.294 241 I C 0.996 177.115 176.117 0.003 0.000 1.210 241 I CA 1.022 62.317 61.300 -0.008 0.000 1.430 241 I CB 0.347 38.346 38.000 -0.003 0.000 1.356 241 I HN 0.755 nan 8.210 nan 0.000 0.563 242 D N 3.160 123.577 120.400 0.030 0.000 3.077 242 D HA -0.165 4.475 4.640 -0.000 0.000 0.212 242 D C 0.323 176.621 176.300 -0.005 0.000 1.125 242 D CA 1.047 55.067 54.000 0.033 0.000 0.970 242 D CB -1.006 39.807 40.800 0.022 0.000 1.110 242 D HN 0.671 nan 8.370 nan 0.000 0.419 243 A N 0.493 123.294 122.820 -0.031 0.000 2.483 243 A HA 0.443 4.763 4.320 -0.000 0.000 0.238 243 A C 1.173 178.702 177.584 -0.091 0.000 1.070 243 A CA 0.956 52.956 52.037 -0.061 0.000 0.770 243 A CB 0.413 19.366 19.000 -0.078 0.000 1.008 243 A HN 0.287 nan 8.150 nan 0.000 0.497 244 T N -1.291 113.204 114.554 -0.099 0.000 2.948 244 T HA 0.707 5.057 4.350 -0.000 0.000 0.285 244 T C 0.991 175.580 174.700 -0.186 0.000 1.019 244 T CA 0.189 62.209 62.100 -0.133 0.000 1.013 244 T CB 1.580 70.393 68.868 -0.092 0.000 1.117 244 T HN 2.351 nan 8.240 nan 0.000 0.533 245 G N -0.649 107.997 108.800 -0.258 0.000 2.259 245 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.217 245 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.217 245 G C 0.543 175.046 174.900 -0.662 0.000 1.001 245 G CA 0.227 45.143 45.100 -0.306 0.000 0.627 245 G HN 1.251 nan 8.290 nan 0.000 0.501 246 G N -0.087 108.215 108.800 -0.829 0.000 3.374 246 G HA2 0.384 4.344 3.960 -0.000 0.000 0.200 246 G HA3 0.384 4.344 3.960 -0.000 0.000 0.200 246 G C 1.073 175.054 174.900 -1.532 0.000 1.801 246 G CA 1.054 45.113 45.100 -1.735 0.000 0.842 246 G HN 0.369 nan 8.290 nan 0.000 0.688 247 N N 0.644 118.811 118.700 -0.888 0.000 2.216 247 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 247 N C 0.458 175.857 175.510 -0.184 0.000 1.017 247 N CA 0.459 53.338 53.050 -0.285 0.000 0.861 247 N CB -0.174 38.305 38.487 -0.014 0.000 0.986 247 N HN 0.239 nan 8.380 nan 0.000 0.428 248 N N 1.852 120.435 118.700 -0.195 0.000 2.744 248 N HA 0.014 4.754 4.740 -0.000 0.000 0.290 248 N C -1.251 174.185 175.510 -0.123 0.000 1.206 248 N CA 0.356 53.346 53.050 -0.100 0.000 1.119 248 N CB -0.172 38.282 38.487 -0.056 0.000 1.449 248 N HN 0.310 nan 8.380 nan 0.000 0.514 249 Q N 1.193 120.932 119.800 -0.100 0.000 2.433 249 Q HA 0.463 4.803 4.340 -0.000 0.000 0.279 249 Q C -2.309 173.669 176.000 -0.036 0.000 1.105 249 Q CA -1.938 53.816 55.803 -0.082 0.000 0.815 249 Q CB 2.259 30.940 28.738 -0.094 0.000 1.403 249 Q HN 0.375 nan 8.270 nan 0.000 0.435 250 P HA 0.094 nan 4.420 nan 0.000 0.219 250 P C -1.607 175.692 177.300 -0.001 0.000 1.832 250 P CA -0.044 63.050 63.100 -0.011 0.000 1.014 250 P CB -0.302 31.391 31.700 -0.011 0.000 1.939 251 N N 0.774 119.478 118.700 0.005 0.000 2.647 251 N HA 0.311 5.051 4.740 -0.000 0.000 0.266 251 N C -0.837 174.685 175.510 0.020 0.000 1.373 251 N CA -1.449 51.610 53.050 0.015 0.000 0.807 251 N CB 0.549 39.049 38.487 0.021 0.000 1.513 251 N HN -0.053 nan 8.380 nan 0.000 0.505 252 I N 0.953 121.537 120.570 0.022 0.000 2.598 252 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 252 I C -2.238 173.899 176.117 0.033 0.000 1.140 252 I CA -1.182 60.133 61.300 0.026 0.000 1.420 252 I CB 0.178 38.192 38.000 0.024 0.000 1.387 252 I HN 0.530 nan 8.210 nan 0.000 0.553 253 P HA 0.301 nan 4.420 nan 0.000 0.277 253 P C -1.557 175.777 177.300 0.057 0.000 1.271 253 P CA -0.256 62.874 63.100 0.050 0.000 0.795 253 P CB 0.833 32.560 31.700 0.045 0.000 1.101 254 D N -1.466 118.981 120.400 0.078 0.000 2.756 254 D HA 0.333 4.973 4.640 -0.000 0.000 0.226 254 D C 0.737 177.119 176.300 0.136 0.000 1.186 254 D CA -0.597 53.458 54.000 0.091 0.000 0.845 254 D CB 1.317 42.164 40.800 0.078 0.000 1.610 254 D HN 0.106 nan 8.370 nan 0.000 0.465 255 I N 2.412 123.068 120.570 0.144 0.000 2.339 255 I HA 0.088 4.258 4.170 -0.000 0.000 0.245 255 I C -1.011 175.259 176.117 0.254 0.000 1.096 255 I CA -0.066 61.354 61.300 0.200 0.000 1.408 255 I CB -0.721 37.379 38.000 0.167 0.000 1.092 255 I HN 0.408 nan 8.210 nan 0.000 0.423 256 P HA -0.222 nan 4.420 nan 0.000 0.216 256 P C 1.511 178.966 177.300 0.258 0.000 1.153 256 P CA 1.976 65.187 63.100 0.184 0.000 0.858 256 P CB -0.082 31.682 31.700 0.107 0.000 0.789 257 A N -0.714 122.264 122.820 0.263 0.000 1.978 257 A HA -0.280 4.039 4.320 -0.000 0.000 0.220 257 A C 2.263 180.165 177.584 0.531 0.000 1.170 257 A CA 2.108 54.371 52.037 0.377 0.000 0.636 257 A CB -1.839 17.273 19.000 0.186 0.000 0.810 257 A HN 0.220 nan 8.150 nan 0.000 0.448 258 H N -0.017 119.286 119.070 0.388 0.000 2.421 258 H HA 0.036 4.592 4.556 -0.000 0.000 0.298 258 H C 1.322 177.020 175.328 0.617 0.000 1.087 258 H CA 1.640 58.009 56.048 0.535 0.000 1.330 258 H CB -0.236 29.767 29.762 0.402 0.000 1.388 258 H HN 0.402 nan 8.280 nan 0.000 0.526 259 L N -0.843 120.588 121.223 0.347 0.000 2.612 259 L HA 0.047 4.387 4.340 -0.000 0.000 0.230 259 L C 0.213 177.197 176.870 0.191 0.000 1.140 259 L CA -0.166 54.767 54.840 0.155 0.000 0.896 259 L CB 0.056 42.198 42.059 0.139 0.000 1.065 259 L HN 0.351 nan 8.230 nan 0.000 0.447 260 W N 0.405 121.693 121.300 -0.019 0.000 2.516 260 W HA 0.295 4.955 4.660 -0.000 0.000 0.293 260 W C -1.856 174.350 176.519 -0.521 0.000 1.006 260 W CA -0.551 56.665 57.345 -0.215 0.000 1.483 260 W CB 1.136 30.463 29.460 -0.221 0.000 1.316 260 W HN -0.088 nan 8.180 nan 0.000 0.411 261 Y N 6.692 126.702 120.300 -0.483 0.000 2.686 261 Y HA 0.213 4.763 4.550 -0.000 0.000 0.331 261 Y C 0.265 175.938 175.900 -0.379 0.000 0.996 261 Y CA -0.571 57.313 58.100 -0.360 0.000 1.293 261 Y CB 0.035 38.490 38.460 -0.009 0.000 1.092 261 Y HN 0.383 nan 8.280 nan 0.000 0.524 262 F N -0.176 119.418 119.950 -0.593 0.000 2.590 262 F HA -0.263 4.264 4.527 -0.000 0.000 0.471 262 F C 1.002 176.291 175.800 -0.852 0.000 0.551 262 F CA 1.290 58.981 58.000 -0.514 0.000 1.228 262 F CB -1.367 37.439 39.000 -0.324 0.000 1.862 262 F HN 0.671 nan 8.300 nan 0.000 0.271 263 G N -0.887 107.132 108.800 -1.303 0.000 2.321 263 G HA2 0.437 4.397 3.960 -0.000 0.000 0.298 263 G HA3 0.437 4.397 3.960 -0.000 0.000 0.298 263 G C -1.382 172.888 174.900 -1.050 0.000 1.385 263 G CA -1.001 43.146 45.100 -1.588 0.000 0.856 263 G HN 0.126 nan 8.290 nan 0.000 0.584 264 L N 0.318 121.220 121.223 -0.536 0.000 2.593 264 L HA 0.429 4.769 4.340 -0.000 0.000 0.287 264 L C 0.668 177.369 176.870 -0.281 0.000 1.243 264 L CA 0.512 55.254 54.840 -0.162 0.000 0.890 264 L CB 0.374 42.428 42.059 -0.008 0.000 1.134 264 L HN 0.622 nan 8.230 nan 0.000 0.502 265 I N 1.086 121.464 120.570 -0.319 0.000 2.722 265 I HA 0.519 4.689 4.170 -0.000 0.000 0.292 265 I C 0.553 176.220 176.117 -0.751 0.000 1.267 265 I CA 0.313 61.289 61.300 -0.539 0.000 1.036 265 I CB 1.864 39.495 38.000 -0.615 0.000 1.281 265 I HN 0.646 nan 8.210 nan 0.000 0.423 266 G N 3.367 111.519 108.800 -1.079 0.000 2.175 266 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 266 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 266 G C 0.507 174.965 174.900 -0.737 0.000 0.982 266 G CA 0.599 44.796 45.100 -1.506 0.000 0.641 266 G HN 0.926 nan 8.290 nan 0.000 0.527 267 T N -3.351 110.950 114.554 -0.421 0.000 2.985 267 T HA 0.372 4.722 4.350 -0.000 0.000 0.254 267 T C 1.357 176.003 174.700 -0.090 0.000 1.021 267 T CA 0.595 62.592 62.100 -0.173 0.000 0.957 267 T CB 0.235 69.044 68.868 -0.097 0.000 1.047 267 T HN 0.947 nan 8.240 nan 0.000 0.511 268 c N 3.518 122.068 118.600 -0.084 0.000 2.592 268 c HA 0.413 4.983 4.570 -0.000 0.000 0.408 268 c C 0.824 174.947 174.090 0.053 0.000 1.436 268 c CA -0.783 55.547 56.329 0.003 0.000 1.595 268 c CB -1.851 40.679 42.510 0.034 0.000 2.487 268 c HN 0.436 nan 8.230 nan 0.000 0.610 269 L N 0.000 121.244 121.223 0.035 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.865 54.840 0.042 0.000 0.813 269 L CB 0.000 42.073 42.059 0.024 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502