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 1b35_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKPTVQGKIG ECKLRGQGRM ANFDGMDMSH KMALSSTNEI ETNEGLAGTS DATA SEQUENCE LDVMDLSRVL SIPNYWDRFT WKTSDVINTV LWDNYVSPFK VKPYSATITD DATA SEQUENCE RFRCTHMGKV ANAFTYWRGS MVYTFKFVKT QYHSGRLRIS FIPYYYNTTI DATA SEQUENCE STGTPDVSRT QKIVVDLRTS TAVSFTVPYI GSRPWLYCIR PESSWLSKDN DATA SEQUENCE TDGALMYNCV SGIVRVEVLN QLVAAQNVFS EIDVICEVNG GPDLEFAGPT DATA SEQUENCE CPRYVPYAGD FTLADTRKIE AERTQEYSNN ED 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 K N 2.126 122.527 120.400 0.000 0.000 2.679 2 K HA 0.397 4.717 4.320 0.000 0.000 0.188 2 K C -2.248 174.352 176.600 0.000 0.000 1.055 2 K CA -1.373 54.914 56.287 0.000 0.000 1.006 2 K CB 0.341 32.841 32.500 0.000 0.000 1.317 2 K HN 0.700 nan 8.250 nan 0.000 0.584 3 P HA 0.070 nan 4.420 nan 0.000 0.269 3 P C -0.631 176.669 177.300 -0.000 0.000 1.215 3 P CA -0.208 62.892 63.100 -0.000 0.000 0.780 3 P CB 0.879 32.579 31.700 -0.000 0.000 0.898 4 T N 0.994 115.548 114.554 -0.000 0.000 2.869 4 T HA 0.201 4.551 4.350 0.000 0.000 0.295 4 T C 0.490 175.190 174.700 -0.000 0.000 0.987 4 T CA -0.571 61.529 62.100 -0.000 0.000 1.109 4 T CB 0.549 69.416 68.868 -0.000 0.000 0.932 4 T HN 0.204 nan 8.240 nan 0.000 0.518 5 V N 3.959 123.873 119.914 -0.000 0.000 2.788 5 V HA 0.060 4.181 4.120 0.000 0.000 0.307 5 V C 1.024 177.118 176.094 -0.001 0.000 1.069 5 V CA 0.373 62.673 62.300 -0.000 0.000 1.173 5 V CB 0.010 31.832 31.823 -0.001 0.000 0.925 5 V HN 1.089 nan 8.190 nan 0.000 0.492 6 Q N 1.897 121.696 119.800 -0.001 0.000 1.936 6 Q HA 0.317 4.657 4.340 0.000 0.000 0.196 6 Q C 0.452 176.451 176.000 -0.001 0.000 0.792 6 Q CA 0.223 56.026 55.803 -0.001 0.000 0.972 6 Q CB 0.409 29.147 28.738 -0.001 0.000 1.235 6 Q HN 0.725 nan 8.270 nan 0.000 0.419 7 G N 1.707 110.507 108.800 -0.001 0.000 2.829 7 G HA2 0.244 4.204 3.960 0.000 0.000 0.173 7 G HA3 0.244 4.204 3.960 0.000 0.000 0.173 7 G C -0.843 174.057 174.900 -0.001 0.000 1.476 7 G CA -0.645 44.454 45.100 -0.001 0.000 1.072 7 G HN 0.096 nan 8.290 nan 0.000 0.577 8 K N -0.110 120.289 120.400 -0.002 0.000 2.249 8 K HA 0.379 4.699 4.320 0.000 0.000 0.280 8 K C -0.600 175.999 176.600 -0.002 0.000 1.033 8 K CA -0.215 56.070 56.287 -0.002 0.000 0.946 8 K CB 0.448 32.947 32.500 -0.002 0.000 1.005 8 K HN 0.230 nan 8.250 nan 0.000 0.469 9 I N 3.883 124.452 120.570 -0.002 0.000 2.330 9 I HA 0.233 4.403 4.170 0.000 0.000 0.289 9 I C 0.781 176.897 176.117 -0.003 0.000 1.001 9 I CA -0.767 60.531 61.300 -0.002 0.000 1.193 9 I CB 1.575 39.574 38.000 -0.002 0.000 1.345 9 I HN 0.744 nan 8.210 nan 0.000 0.461 10 G N 4.897 113.695 108.800 -0.003 0.000 2.562 10 G HA2 0.384 4.344 3.960 0.000 0.000 0.275 10 G HA3 0.384 4.344 3.960 0.000 0.000 0.275 10 G C -0.601 174.297 174.900 -0.004 0.000 1.196 10 G CA -0.370 44.727 45.100 -0.004 0.000 0.908 10 G HN 0.631 nan 8.290 nan 0.000 0.524 11 E N -1.279 118.918 120.200 -0.004 0.000 2.187 11 E HA 0.456 4.806 4.350 0.000 0.000 0.268 11 E C -1.288 175.309 176.600 -0.006 0.000 0.896 11 E CA -0.469 55.928 56.400 -0.005 0.000 0.766 11 E CB 2.095 31.792 29.700 -0.004 0.000 1.142 11 E HN 0.399 nan 8.360 nan 0.000 0.408 12 C N 3.279 122.576 119.300 -0.006 0.000 2.783 12 C HA 0.512 4.972 4.460 0.000 0.000 0.312 12 C C -1.422 173.564 174.990 -0.007 0.000 1.182 12 C CA -0.757 58.256 59.018 -0.007 0.000 1.432 12 C CB 1.079 28.815 27.740 -0.007 0.000 1.933 12 C HN 0.763 nan 8.230 nan 0.000 0.473 13 K N 5.082 125.477 120.400 -0.009 0.000 2.339 13 K HA 0.691 5.011 4.320 0.000 0.000 0.264 13 K C -0.946 175.648 176.600 -0.010 0.000 0.986 13 K CA -0.246 56.035 56.287 -0.009 0.000 0.866 13 K CB 0.453 32.948 32.500 -0.009 0.000 1.103 13 K HN 0.737 nan 8.250 nan 0.000 0.441 14 L N 4.316 125.534 121.223 -0.009 0.000 2.417 14 L HA 0.423 4.763 4.340 0.000 0.000 0.268 14 L C 0.514 177.378 176.870 -0.011 0.000 1.158 14 L CA -0.585 54.249 54.840 -0.010 0.000 0.819 14 L CB 0.644 42.699 42.059 -0.007 0.000 1.112 14 L HN 0.484 nan 8.230 nan 0.000 0.458 15 R N 1.217 121.709 120.500 -0.014 0.000 2.534 15 R HA 0.278 4.618 4.340 0.000 0.000 0.301 15 R C 0.679 176.970 176.300 -0.014 0.000 0.961 15 R CA -0.480 55.611 56.100 -0.015 0.000 0.871 15 R CB 1.689 31.977 30.300 -0.020 0.000 1.170 15 R HN 0.803 nan 8.270 nan 0.000 0.446 16 G N 1.047 109.840 108.800 -0.011 0.000 2.572 16 G HA2 -0.098 3.862 3.960 0.000 0.000 0.216 16 G HA3 -0.098 3.862 3.960 0.000 0.000 0.216 16 G C 0.317 175.210 174.900 -0.012 0.000 1.133 16 G CA 0.636 45.731 45.100 -0.008 0.000 0.791 16 G HN 0.496 nan 8.290 nan 0.000 0.538 17 Q N -1.118 118.672 119.800 -0.016 0.000 2.791 17 Q HA 0.428 4.768 4.340 0.000 0.000 0.280 17 Q C -1.840 174.146 176.000 -0.024 0.000 0.928 17 Q CA -0.284 55.506 55.803 -0.021 0.000 0.819 17 Q CB 0.615 29.344 28.738 -0.015 0.000 1.552 17 Q HN 0.257 nan 8.270 nan 0.000 0.410 18 G N 1.540 110.322 108.800 -0.029 0.000 2.566 18 G HA2 0.597 4.558 3.960 0.000 0.000 0.311 18 G HA3 0.597 4.558 3.960 0.000 0.000 0.311 18 G C -0.318 174.562 174.900 -0.033 0.000 1.322 18 G CA -0.610 44.471 45.100 -0.031 0.000 0.969 18 G HN 0.671 nan 8.290 nan 0.000 0.490 19 R N 1.109 121.588 120.500 -0.034 0.000 3.863 19 R HA -0.234 4.106 4.340 0.000 0.000 0.313 19 R C 1.556 177.841 176.300 -0.026 0.000 1.202 19 R CA 1.104 57.181 56.100 -0.038 0.000 0.852 19 R CB -2.298 27.967 30.300 -0.058 0.000 1.292 19 R HN 0.770 nan 8.270 nan 0.000 0.519 20 M N -0.002 119.587 119.600 -0.018 0.000 2.108 20 M HA -0.212 4.268 4.480 0.000 0.000 0.257 20 M C 1.726 178.024 176.300 -0.003 0.000 1.071 20 M CA 2.670 57.964 55.300 -0.010 0.000 1.093 20 M CB -0.039 32.555 32.600 -0.010 0.000 1.345 20 M HN 0.348 nan 8.290 nan 0.000 0.403 21 A N -0.026 122.792 122.820 -0.003 0.000 2.308 21 A HA 0.149 4.469 4.320 0.000 0.000 0.217 21 A C 0.228 177.825 177.584 0.022 0.000 1.216 21 A CA -0.275 51.765 52.037 0.004 0.000 0.864 21 A CB -0.210 18.788 19.000 -0.002 0.000 0.902 21 A HN 0.523 nan 8.150 nan 0.000 0.499 22 N N -0.740 117.970 118.700 0.016 0.000 2.477 22 N HA 0.385 5.125 4.740 0.000 0.000 0.284 22 N C 0.284 175.831 175.510 0.062 0.000 1.182 22 N CA -0.306 52.762 53.050 0.030 0.000 0.949 22 N CB 0.781 39.242 38.487 -0.042 0.000 1.204 22 N HN 0.268 nan 8.380 nan 0.000 0.526 23 F N -0.736 119.213 119.950 -0.002 0.000 2.698 23 F HA 0.252 4.779 4.527 0.000 0.000 0.295 23 F C -0.003 175.799 175.800 0.005 0.000 1.124 23 F CA -0.287 57.715 58.000 0.003 0.000 1.426 23 F CB 0.148 39.154 39.000 0.011 0.000 1.120 23 F HN 0.276 nan 8.300 nan 0.000 0.583 24 D N -0.628 119.256 120.400 -0.860 0.000 2.553 24 D HA 0.645 5.285 4.640 0.000 0.000 0.249 24 D C 0.672 176.766 176.300 -0.344 0.000 1.062 24 D CA -0.271 53.303 54.000 -0.710 0.000 1.085 24 D CB 1.212 41.368 40.800 -1.074 0.000 1.350 24 D HN 0.323 nan 8.370 nan 0.000 0.575 25 G N -0.827 107.830 108.800 -0.237 0.000 2.893 25 G HA2 0.037 3.997 3.960 0.000 0.000 0.222 25 G HA3 0.037 3.997 3.960 0.000 0.000 0.222 25 G C -0.795 174.047 174.900 -0.096 0.000 1.345 25 G CA -0.017 44.996 45.100 -0.145 0.000 1.129 25 G HN 0.873 nan 8.290 nan 0.000 0.560 26 M N 0.810 120.363 119.600 -0.077 0.000 2.471 26 M HA 0.471 4.951 4.480 0.000 0.000 0.284 26 M C -2.465 173.805 176.300 -0.049 0.000 1.203 26 M CA -0.700 54.566 55.300 -0.056 0.000 0.915 26 M CB 2.279 34.848 32.600 -0.051 0.000 1.734 26 M HN 0.711 nan 8.290 nan 0.000 0.485 27 D N 4.172 124.547 120.400 -0.042 0.000 2.362 27 D HA 0.376 5.016 4.640 0.000 0.000 0.247 27 D C -0.374 175.896 176.300 -0.049 0.000 1.050 27 D CA -0.358 53.618 54.000 -0.039 0.000 0.839 27 D CB 1.557 42.341 40.800 -0.027 0.000 1.283 27 D HN 0.656 nan 8.370 nan 0.000 0.477 28 M N 1.779 121.344 119.600 -0.059 0.000 2.551 28 M HA 0.130 4.610 4.480 0.000 0.000 0.252 28 M C 0.396 176.620 176.300 -0.128 0.000 1.219 28 M CA -0.273 54.972 55.300 -0.091 0.000 0.978 28 M CB -0.864 31.682 32.600 -0.090 0.000 1.533 28 M HN 0.073 nan 8.290 nan 0.000 0.474 29 S N 0.675 116.326 115.700 -0.081 0.000 2.568 29 S HA 0.116 4.586 4.470 0.000 0.000 0.282 29 S C 0.284 174.835 174.600 -0.082 0.000 1.338 29 S CA -0.089 58.076 58.200 -0.059 0.000 1.045 29 S CB 0.513 63.709 63.200 -0.007 0.000 0.873 29 S HN 0.359 nan 8.310 nan 0.000 0.516 30 H N 2.079 121.148 119.070 -0.002 0.000 2.582 30 H HA 0.239 4.795 4.556 0.000 0.000 0.345 30 H C 0.174 175.501 175.328 -0.001 0.000 1.104 30 H CA 0.055 56.102 56.048 -0.002 0.000 1.390 30 H CB 0.659 30.420 29.762 -0.002 0.000 1.461 30 H HN 0.432 nan 8.280 nan 0.000 0.551 31 K N 3.415 123.892 120.400 0.127 0.000 2.201 31 K HA 0.139 4.459 4.320 0.000 0.000 0.278 31 K C 0.920 177.555 176.600 0.058 0.000 1.027 31 K CA -0.694 55.635 56.287 0.070 0.000 0.909 31 K CB 1.367 33.894 32.500 0.044 0.000 1.062 31 K HN 0.405 nan 8.250 nan 0.000 0.465 32 M N 1.029 120.653 119.600 0.040 0.000 2.447 32 M HA 0.033 4.513 4.480 0.000 0.000 0.264 32 M C 0.934 177.243 176.300 0.016 0.000 1.095 32 M CA 0.499 55.812 55.300 0.022 0.000 1.125 32 M CB -0.798 31.812 32.600 0.017 0.000 1.389 32 M HN 0.637 nan 8.290 nan 0.000 0.459 33 A N 0.898 123.729 122.820 0.018 0.000 2.406 33 A HA 0.185 4.505 4.320 0.000 0.000 0.243 33 A C 1.362 178.954 177.584 0.013 0.000 1.082 33 A CA -0.299 51.747 52.037 0.014 0.000 0.786 33 A CB 0.182 19.190 19.000 0.014 0.000 1.029 33 A HN 0.351 nan 8.150 nan 0.000 0.495 34 L N 1.590 122.819 121.223 0.010 0.000 2.083 34 L HA -0.030 4.310 4.340 0.000 0.000 0.209 34 L C 1.454 178.331 176.870 0.011 0.000 1.083 34 L CA 2.313 57.158 54.840 0.009 0.000 0.752 34 L CB -0.287 41.776 42.059 0.006 0.000 0.899 34 L HN 0.644 nan 8.230 nan 0.000 0.433 35 S N -1.502 114.205 115.700 0.012 0.000 2.457 35 S HA 0.221 4.691 4.470 0.000 0.000 0.289 35 S C 1.206 175.815 174.600 0.015 0.000 1.163 35 S CA -0.040 58.167 58.200 0.012 0.000 1.078 35 S CB 0.955 64.160 63.200 0.010 0.000 0.987 35 S HN 0.469 nan 8.310 nan 0.000 0.482 36 S N 3.263 118.973 115.700 0.017 0.000 2.660 36 S HA 0.031 4.501 4.470 0.000 0.000 0.223 36 S C 0.980 175.587 174.600 0.013 0.000 0.963 36 S CA 0.388 58.599 58.200 0.019 0.000 0.932 36 S CB -0.151 63.061 63.200 0.021 0.000 0.775 36 S HN 0.649 nan 8.310 nan 0.000 0.531 37 T N 2.203 116.763 114.554 0.011 0.000 3.040 37 T HA 0.249 4.599 4.350 0.000 0.000 0.266 37 T C 0.332 175.037 174.700 0.009 0.000 1.005 37 T CA -0.548 61.557 62.100 0.008 0.000 0.906 37 T CB -0.248 68.624 68.868 0.007 0.000 1.082 37 T HN 0.492 nan 8.240 nan 0.000 0.531 38 N N 3.494 122.200 118.700 0.010 0.000 2.294 38 N HA -0.087 4.653 4.740 0.000 0.000 0.263 38 N C -0.407 175.109 175.510 0.010 0.000 1.281 38 N CA 1.222 54.278 53.050 0.010 0.000 0.846 38 N CB 0.325 38.819 38.487 0.012 0.000 1.061 38 N HN 0.510 nan 8.380 nan 0.000 0.478 39 E N 4.508 124.714 120.200 0.010 0.000 2.647 39 E HA 0.124 4.474 4.350 0.000 0.000 0.320 39 E C -0.561 176.046 176.600 0.010 0.000 0.951 39 E CA -0.634 55.772 56.400 0.010 0.000 0.809 39 E CB 0.701 30.407 29.700 0.009 0.000 1.295 39 E HN 0.582 nan 8.360 nan 0.000 0.407 40 I N 0.611 121.188 120.570 0.011 0.000 2.823 40 I HA 0.425 4.595 4.170 0.000 0.000 0.290 40 I C 0.288 176.412 176.117 0.011 0.000 1.091 40 I CA -0.643 60.663 61.300 0.011 0.000 1.365 40 I CB 1.029 39.035 38.000 0.011 0.000 1.427 40 I HN 0.573 nan 8.210 nan 0.000 0.583 41 E N 2.747 122.953 120.200 0.010 0.000 2.313 41 E HA 0.345 4.695 4.350 0.000 0.000 0.272 41 E C -1.076 175.531 176.600 0.011 0.000 1.038 41 E CA -0.503 55.903 56.400 0.010 0.000 0.863 41 E CB 1.204 30.909 29.700 0.009 0.000 1.060 41 E HN 0.751 nan 8.360 nan 0.000 0.402 42 T N 4.621 119.182 114.554 0.011 0.000 2.841 42 T HA 0.428 4.778 4.350 0.000 0.000 0.283 42 T C -0.745 173.962 174.700 0.010 0.000 1.000 42 T CA -0.948 61.159 62.100 0.012 0.000 0.977 42 T CB 0.932 69.808 68.868 0.014 0.000 0.979 42 T HN 0.654 nan 8.240 nan 0.000 0.446 43 N N 1.120 119.825 118.700 0.009 0.000 3.116 43 N HA 0.187 4.927 4.740 0.000 0.000 0.244 43 N C -1.428 174.087 175.510 0.007 0.000 1.485 43 N CA -0.881 52.174 53.050 0.008 0.000 0.884 43 N CB 1.045 39.536 38.487 0.008 0.000 1.415 43 N HN 0.453 nan 8.380 nan 0.000 0.524 44 E N -0.794 119.410 120.200 0.006 0.000 2.373 44 E HA 0.426 4.776 4.350 0.000 0.000 0.267 44 E C 0.722 177.325 176.600 0.005 0.000 1.032 44 E CA 0.609 57.012 56.400 0.005 0.000 0.889 44 E CB 0.285 29.988 29.700 0.004 0.000 0.984 44 E HN 0.863 nan 8.360 nan 0.000 0.425 45 G N 1.700 110.503 108.800 0.004 0.000 2.213 45 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 45 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 45 G C 0.773 175.676 174.900 0.005 0.000 0.991 45 G CA 0.145 45.248 45.100 0.004 0.000 0.629 45 G HN 0.424 nan 8.290 nan 0.000 0.517 46 L N 0.828 122.055 121.223 0.006 0.000 2.021 46 L HA 0.183 4.524 4.340 0.000 0.000 0.215 46 L C 2.657 179.531 176.870 0.007 0.000 1.074 46 L CA 3.074 57.918 54.840 0.007 0.000 0.760 46 L CB -0.588 41.475 42.059 0.008 0.000 0.889 46 L HN 1.080 nan 8.230 nan 0.000 0.433 47 A N -2.535 120.289 122.820 0.006 0.000 2.705 47 A HA 0.586 4.906 4.320 0.000 0.000 0.294 47 A C 1.264 178.851 177.584 0.005 0.000 1.039 47 A CA 0.430 52.471 52.037 0.007 0.000 1.005 47 A CB -0.197 18.808 19.000 0.008 0.000 1.192 47 A HN 0.532 nan 8.150 nan 0.000 0.513 48 G N -0.333 108.470 108.800 0.004 0.000 2.234 48 G HA2 -0.177 3.783 3.960 0.000 0.000 0.235 48 G HA3 -0.177 3.783 3.960 0.000 0.000 0.235 48 G C 0.512 175.413 174.900 0.002 0.000 0.997 48 G CA 0.817 45.919 45.100 0.003 0.000 0.623 48 G HN 1.770 nan 8.290 nan 0.000 0.514 49 T N -2.063 112.492 114.554 0.001 0.000 2.901 49 T HA 0.711 5.061 4.350 0.000 0.000 0.293 49 T C 1.145 175.845 174.700 0.000 0.000 1.084 49 T CA 0.699 62.799 62.100 -0.000 0.000 1.008 49 T CB 1.640 70.506 68.868 -0.003 0.000 1.170 49 T HN 0.997 nan 8.240 nan 0.000 0.509 50 S N -0.267 115.432 115.700 -0.000 0.000 2.503 50 S HA 0.224 4.694 4.470 0.000 0.000 0.217 50 S C 0.473 175.073 174.600 -0.000 0.000 0.999 50 S CA -0.292 57.909 58.200 0.001 0.000 0.914 50 S CB -0.541 62.660 63.200 0.001 0.000 0.782 50 S HN 0.483 nan 8.310 nan 0.000 0.520 51 L N 2.690 123.912 121.223 -0.003 0.000 2.399 51 L HA 0.483 4.823 4.340 0.000 0.000 0.266 51 L C -0.006 176.862 176.870 -0.005 0.000 1.114 51 L CA -0.178 54.659 54.840 -0.005 0.000 0.804 51 L CB 0.507 42.560 42.059 -0.009 0.000 1.146 51 L HN 0.122 nan 8.230 nan 0.000 0.451 52 D N 0.284 120.681 120.400 -0.005 0.000 2.339 52 D HA 0.191 4.831 4.640 0.000 0.000 0.241 52 D C 0.681 176.974 176.300 -0.010 0.000 1.183 52 D CA -0.368 53.630 54.000 -0.004 0.000 0.859 52 D CB 1.048 41.847 40.800 -0.001 0.000 1.067 52 D HN 0.286 nan 8.370 nan 0.000 0.484 53 V N 2.028 121.935 119.914 -0.011 0.000 3.646 53 V HA 0.081 4.201 4.120 0.000 0.000 0.277 53 V C 1.539 177.621 176.094 -0.019 0.000 1.274 53 V CA 0.436 62.724 62.300 -0.020 0.000 1.164 53 V CB -0.843 30.968 31.823 -0.020 0.000 0.926 53 V HN 0.585 nan 8.190 nan 0.000 0.442 54 M N 0.719 120.312 119.600 -0.012 0.000 2.514 54 M HA 0.202 4.682 4.480 0.000 0.000 0.258 54 M C 0.775 177.065 176.300 -0.016 0.000 1.119 54 M CA 0.342 55.636 55.300 -0.010 0.000 1.111 54 M CB 0.009 32.608 32.600 -0.002 0.000 1.390 54 M HN 0.426 nan 8.290 nan 0.000 0.475 55 D N 1.399 121.788 120.400 -0.018 0.000 2.434 55 D HA -0.000 4.640 4.640 0.000 0.000 0.252 55 D C 0.965 177.249 176.300 -0.027 0.000 1.185 55 D CA 0.269 54.257 54.000 -0.020 0.000 0.886 55 D CB 0.758 41.547 40.800 -0.017 0.000 1.148 55 D HN 0.182 nan 8.370 nan 0.000 0.483 56 L N 2.894 124.102 121.223 -0.025 0.000 2.089 56 L HA -0.241 4.099 4.340 0.000 0.000 0.213 56 L C 2.305 179.157 176.870 -0.030 0.000 1.079 56 L CA 1.160 55.980 54.840 -0.033 0.000 0.758 56 L CB -0.426 41.615 42.059 -0.030 0.000 0.891 56 L HN 0.414 nan 8.230 nan 0.000 0.433 57 S N -0.704 114.983 115.700 -0.021 0.000 2.419 57 S HA -0.102 4.368 4.470 0.000 0.000 0.233 57 S C 1.923 176.497 174.600 -0.043 0.000 1.016 57 S CA 0.844 59.030 58.200 -0.024 0.000 0.974 57 S CB -0.168 63.021 63.200 -0.019 0.000 0.786 57 S HN 0.374 nan 8.310 nan 0.000 0.492 58 R N 0.612 121.082 120.500 -0.050 0.000 2.193 58 R HA 0.125 4.465 4.340 0.000 0.000 0.213 58 R C 1.936 178.170 176.300 -0.110 0.000 1.055 58 R CA 0.606 56.667 56.100 -0.066 0.000 0.995 58 R CB -0.699 29.569 30.300 -0.053 0.000 0.893 58 R HN 0.385 nan 8.270 nan 0.000 0.459 59 V N 0.859 120.704 119.914 -0.116 0.000 2.492 59 V HA -0.051 4.069 4.120 0.000 0.000 0.241 59 V C 2.356 178.334 176.094 -0.194 0.000 1.041 59 V CA 0.872 63.058 62.300 -0.189 0.000 1.057 59 V CB -0.415 31.338 31.823 -0.116 0.000 0.711 59 V HN 0.084 nan 8.190 nan 0.000 0.468 60 L N 1.413 122.579 121.223 -0.095 0.000 2.191 60 L HA -0.110 4.230 4.340 0.000 0.000 0.212 60 L C 2.434 179.263 176.870 -0.068 0.000 1.103 60 L CA 1.717 56.526 54.840 -0.051 0.000 0.769 60 L CB -0.675 41.389 42.059 0.007 0.000 0.908 60 L HN 0.527 nan 8.230 nan 0.000 0.438 61 S N -0.751 114.900 115.700 -0.082 0.000 2.603 61 S HA 0.129 4.599 4.470 0.000 0.000 0.220 61 S C 0.809 175.357 174.600 -0.088 0.000 0.967 61 S CA -0.294 57.861 58.200 -0.076 0.000 0.920 61 S CB -0.616 62.548 63.200 -0.060 0.000 0.773 61 S HN 0.230 nan 8.310 nan 0.000 0.529 62 I N 3.397 123.891 120.570 -0.127 0.000 2.505 62 I HA 0.192 4.362 4.170 0.000 0.000 0.287 62 I C -2.453 173.642 176.117 -0.036 0.000 1.104 62 I CA -2.189 59.043 61.300 -0.113 0.000 1.387 62 I CB 0.397 38.245 38.000 -0.254 0.000 1.404 62 I HN -0.025 nan 8.210 nan 0.000 0.528 63 P HA 0.041 nan 4.420 nan 0.000 0.263 63 P C -0.956 176.361 177.300 0.029 0.000 1.195 63 P CA 0.231 63.316 63.100 -0.025 0.000 0.762 63 P CB 0.315 31.998 31.700 -0.028 0.000 0.799 64 N N 2.097 120.809 118.700 0.020 0.000 2.284 64 N HA 0.170 4.911 4.740 0.000 0.000 0.300 64 N C -0.851 174.714 175.510 0.092 0.000 1.047 64 N CA -0.590 52.509 53.050 0.081 0.000 0.821 64 N CB 1.541 40.069 38.487 0.069 0.000 1.337 64 N HN 0.379 nan 8.380 nan 0.000 0.482 65 Y N 1.206 121.538 120.300 0.055 0.000 2.457 65 Y HA 0.016 4.566 4.550 0.000 0.000 0.341 65 Y C 0.406 176.438 175.900 0.220 0.000 1.240 65 Y CA 0.519 58.659 58.100 0.066 0.000 1.437 65 Y CB 0.892 39.368 38.460 0.027 0.000 1.328 65 Y HN 0.702 nan 8.280 nan 0.000 0.588 66 W N 3.293 123.909 121.300 -1.141 0.000 4.811 66 W HA 0.168 4.828 4.660 0.000 0.000 0.178 66 W C -1.056 174.983 176.519 -0.801 0.000 1.104 66 W CA 0.374 57.291 57.345 -0.714 0.000 1.779 66 W CB 0.808 30.087 29.460 -0.301 0.000 0.601 66 W HN 0.628 nan 8.180 nan 0.000 1.017 67 D N 0.212 120.058 120.400 -0.924 0.000 2.665 67 D HA 0.361 5.002 4.640 0.000 0.000 0.287 67 D C -1.247 174.856 176.300 -0.329 0.000 1.266 67 D CA -0.321 53.362 54.000 -0.527 0.000 0.830 67 D CB 1.556 42.261 40.800 -0.159 0.000 1.356 67 D HN 0.076 nan 8.370 nan 0.000 0.437 68 R N -0.340 120.081 120.500 -0.132 0.000 2.739 68 R HA 0.788 5.128 4.340 0.000 0.000 0.271 68 R C -1.245 175.020 176.300 -0.060 0.000 1.010 68 R CA -0.977 55.026 56.100 -0.163 0.000 0.897 68 R CB 1.355 31.631 30.300 -0.040 0.000 1.236 68 R HN 0.328 nan 8.270 nan 0.000 0.466 69 F N -1.953 117.879 119.950 -0.197 0.000 2.662 69 F HA 0.673 5.201 4.527 0.000 0.000 0.312 69 F C -1.326 174.465 175.800 -0.014 0.000 1.113 69 F CA -1.049 56.901 58.000 -0.083 0.000 0.951 69 F CB 1.937 40.882 39.000 -0.092 0.000 1.344 69 F HN 0.436 nan 8.300 nan 0.000 0.462 70 T N 1.308 116.020 114.554 0.262 0.000 2.867 70 T HA 0.298 4.648 4.350 0.000 0.000 0.282 70 T C -1.983 172.962 174.700 0.409 0.000 1.000 70 T CA -0.109 62.118 62.100 0.211 0.000 1.042 70 T CB 1.215 70.187 68.868 0.173 0.000 0.973 70 T HN 0.673 nan 8.240 nan 0.000 0.465 71 W N 3.986 125.358 121.300 0.119 0.000 2.424 71 W HA 0.542 5.202 4.660 0.000 0.000 0.318 71 W C -0.982 175.583 176.519 0.076 0.000 1.016 71 W CA -1.709 55.727 57.345 0.153 0.000 1.268 71 W CB 0.413 29.985 29.460 0.187 0.000 1.297 71 W HN 0.527 nan 8.180 nan 0.000 0.428 72 K N 2.695 123.262 120.400 0.278 0.000 2.166 72 K HA 0.366 4.686 4.320 0.000 0.000 0.245 72 K C 1.012 177.585 176.600 -0.044 0.000 0.967 72 K CA -0.659 55.650 56.287 0.035 0.000 0.863 72 K CB 1.709 34.246 32.500 0.061 0.000 1.107 72 K HN 0.213 nan 8.250 nan 0.000 0.436 73 T N 0.139 114.627 114.554 -0.110 0.000 3.051 73 T HA -0.100 4.250 4.350 0.000 0.000 0.269 73 T C 1.425 176.112 174.700 -0.022 0.000 1.127 73 T CA 1.545 63.585 62.100 -0.099 0.000 1.107 73 T CB -0.110 68.694 68.868 -0.107 0.000 0.898 73 T HN 0.704 nan 8.240 nan 0.000 0.517 74 S N -0.026 115.679 115.700 0.008 0.000 2.540 74 S HA 0.133 4.603 4.470 0.000 0.000 0.218 74 S C 0.060 174.701 174.600 0.069 0.000 0.977 74 S CA -0.522 57.696 58.200 0.030 0.000 0.918 74 S CB 0.179 63.389 63.200 0.016 0.000 0.806 74 S HN 0.208 nan 8.310 nan 0.000 0.496 75 D N 3.852 124.324 120.400 0.120 0.000 2.338 75 D HA 0.264 4.904 4.640 0.000 0.000 0.255 75 D C 0.745 177.129 176.300 0.140 0.000 1.237 75 D CA 0.015 54.104 54.000 0.150 0.000 0.883 75 D CB 1.639 42.584 40.800 0.242 0.000 1.087 75 D HN 0.346 nan 8.370 nan 0.000 0.485 76 V N 0.823 120.791 119.914 0.091 0.000 3.185 76 V HA 0.238 4.358 4.120 0.000 0.000 0.305 76 V C 1.076 177.212 176.094 0.069 0.000 1.090 76 V CA -1.011 61.332 62.300 0.072 0.000 1.107 76 V CB 0.349 32.199 31.823 0.045 0.000 1.061 76 V HN 0.471 nan 8.190 nan 0.000 0.480 77 I N 0.567 121.171 120.570 0.056 0.000 2.932 77 I HA 0.140 4.310 4.170 0.000 0.000 0.295 77 I C 0.982 177.109 176.117 0.016 0.000 1.227 77 I CA 0.553 61.876 61.300 0.039 0.000 1.429 77 I CB -0.433 37.583 38.000 0.026 0.000 1.339 77 I HN 0.878 nan 8.210 nan 0.000 0.589 78 N N 1.012 119.709 118.700 -0.004 0.000 2.965 78 N HA -0.158 4.582 4.740 0.000 0.000 0.232 78 N C -0.004 175.491 175.510 -0.025 0.000 0.913 78 N CA 1.437 54.472 53.050 -0.025 0.000 0.981 78 N CB -1.570 36.904 38.487 -0.023 0.000 1.077 78 N HN 0.881 nan 8.380 nan 0.000 0.589 79 T N 1.532 116.082 114.554 -0.006 0.000 2.888 79 T HA 0.251 4.601 4.350 0.000 0.000 0.301 79 T C 0.775 175.452 174.700 -0.038 0.000 1.001 79 T CA -0.147 61.952 62.100 -0.002 0.000 1.147 79 T CB 1.411 70.300 68.868 0.036 0.000 0.931 79 T HN -0.053 nan 8.240 nan 0.000 0.541 80 V N 6.595 126.482 119.914 -0.045 0.000 2.387 80 V HA 0.093 4.213 4.120 0.000 0.000 0.260 80 V C 1.380 177.423 176.094 -0.084 0.000 1.054 80 V CA 0.109 62.362 62.300 -0.079 0.000 0.967 80 V CB 0.129 31.911 31.823 -0.069 0.000 1.036 80 V HN 0.839 nan 8.190 nan 0.000 0.481 81 L N 3.880 125.014 121.223 -0.149 0.000 2.209 81 L HA 0.186 4.526 4.340 0.000 0.000 0.207 81 L C 0.425 177.122 176.870 -0.288 0.000 1.094 81 L CA 0.929 55.656 54.840 -0.189 0.000 0.790 81 L CB 0.112 42.006 42.059 -0.274 0.000 0.932 81 L HN 0.640 nan 8.230 nan 0.000 0.447 82 W N -0.531 120.425 121.300 -0.573 0.000 3.818 82 W HA 0.341 5.001 4.660 0.000 0.000 0.283 82 W C -1.999 174.344 176.519 -0.292 0.000 1.265 82 W CA -0.958 56.071 57.345 -0.526 0.000 1.226 82 W CB 1.217 30.053 29.460 -1.041 0.000 1.281 82 W HN -0.295 nan 8.180 nan 0.000 0.539 83 D N 3.617 123.589 120.400 -0.713 0.000 2.575 83 D HA 0.388 5.028 4.640 0.000 0.000 0.236 83 D C -1.305 174.308 176.300 -1.144 0.000 1.075 83 D CA -0.463 53.114 54.000 -0.704 0.000 0.860 83 D CB 2.293 42.832 40.800 -0.434 0.000 1.475 83 D HN 0.370 nan 8.370 nan 0.000 0.474 84 N N 1.411 119.587 118.700 -0.872 0.000 2.324 84 N HA 0.118 4.858 4.740 0.000 0.000 0.285 84 N C -1.379 173.967 175.510 -0.272 0.000 1.076 84 N CA -0.364 52.283 53.050 -0.672 0.000 0.864 84 N CB 1.307 39.382 38.487 -0.686 0.000 1.632 84 N HN 0.143 nan 8.380 nan 0.000 0.478 85 Y N 1.280 121.589 120.300 0.014 0.000 2.436 85 Y HA 0.118 4.668 4.550 0.000 0.000 0.336 85 Y C 0.711 176.691 175.900 0.133 0.000 1.049 85 Y CA -0.347 57.810 58.100 0.095 0.000 1.294 85 Y CB 0.691 39.220 38.460 0.114 0.000 1.179 85 Y HN 0.135 nan 8.280 nan 0.000 0.520 86 V N 4.408 124.523 119.914 0.334 0.000 2.364 86 V HA 0.281 4.401 4.120 0.000 0.000 0.252 86 V C 0.188 176.405 176.094 0.205 0.000 1.075 86 V CA 0.273 62.742 62.300 0.282 0.000 1.033 86 V CB -0.496 31.512 31.823 0.307 0.000 1.116 86 V HN 0.784 nan 8.190 nan 0.000 0.488 87 S N 5.904 121.576 115.700 -0.047 0.000 2.586 87 S HA 0.510 4.980 4.470 0.000 0.000 0.277 87 S C -2.654 171.632 174.600 -0.523 0.000 1.131 87 S CA -0.777 57.132 58.200 -0.486 0.000 0.848 87 S CB 2.327 65.442 63.200 -0.142 0.000 1.091 87 S HN 0.311 nan 8.310 nan 0.000 0.453 88 P HA 0.201 nan 4.420 nan 0.000 0.236 88 P C 0.226 177.369 177.300 -0.263 0.000 1.177 88 P CA 0.172 63.010 63.100 -0.437 0.000 0.773 88 P CB -0.118 31.385 31.700 -0.328 0.000 0.878 89 F N 2.279 122.042 119.950 -0.312 0.000 2.677 89 F HA 0.098 4.625 4.527 0.000 0.000 0.358 89 F C 0.639 176.316 175.800 -0.205 0.000 1.266 89 F CA -0.507 57.379 58.000 -0.190 0.000 1.262 89 F CB -0.510 38.419 39.000 -0.118 0.000 1.684 89 F HN -0.338 nan 8.300 nan 0.000 0.671 90 K N 3.242 123.570 120.400 -0.121 0.000 2.180 90 K HA 0.339 4.660 4.320 0.000 0.000 0.250 90 K C -0.841 175.710 176.600 -0.081 0.000 1.135 90 K CA -0.114 55.893 56.287 -0.467 0.000 1.037 90 K CB 0.731 32.509 32.500 -1.203 0.000 1.624 90 K HN 0.102 nan 8.250 nan 0.000 0.382 91 V N 3.768 123.881 119.914 0.331 0.000 2.532 91 V HA 0.328 4.448 4.120 0.000 0.000 0.294 91 V C -0.263 176.138 176.094 0.512 0.000 1.036 91 V CA -0.937 61.628 62.300 0.442 0.000 0.876 91 V CB 1.775 33.786 31.823 0.314 0.000 1.012 91 V HN 0.605 nan 8.190 nan 0.000 0.432 92 K N 4.288 125.064 120.400 0.628 0.000 2.433 92 K HA 0.829 5.149 4.320 0.000 0.000 0.252 92 K C -3.239 173.671 176.600 0.516 0.000 1.015 92 K CA -2.372 54.207 56.287 0.487 0.000 0.860 92 K CB 2.459 35.121 32.500 0.270 0.000 1.359 92 K HN 0.242 nan 8.250 nan 0.000 0.452 93 P HA -0.053 nan 4.420 nan 0.000 0.267 93 P C -0.293 177.053 177.300 0.076 0.000 1.200 93 P CA -0.155 63.015 63.100 0.117 0.000 0.772 93 P CB 0.124 31.858 31.700 0.058 0.000 0.855 94 Y N 2.856 123.098 120.300 -0.097 0.000 2.193 94 Y HA -0.204 4.346 4.550 0.000 0.000 0.285 94 Y C 0.979 176.835 175.900 -0.072 0.000 1.166 94 Y CA 2.219 60.276 58.100 -0.073 0.000 1.181 94 Y CB 0.176 38.603 38.460 -0.056 0.000 0.976 94 Y HN 0.530 nan 8.280 nan 0.000 0.520 95 S N -3.157 112.545 115.700 0.003 0.000 2.694 95 S HA 0.557 5.027 4.470 0.000 0.000 0.273 95 S C 0.510 175.111 174.600 0.003 0.000 1.180 95 S CA -0.533 57.633 58.200 -0.056 0.000 0.864 95 S CB 0.421 63.598 63.200 -0.037 0.000 1.198 95 S HN 0.295 nan 8.310 nan 0.000 0.499 96 A N 0.335 123.155 122.820 0.000 0.000 2.066 96 A HA 0.212 4.533 4.320 0.000 0.000 0.218 96 A C 1.766 179.363 177.584 0.020 0.000 1.157 96 A CA 1.925 53.969 52.037 0.011 0.000 0.670 96 A CB -1.256 17.750 19.000 0.010 0.000 0.804 96 A HN 0.837 nan 8.150 nan 0.000 0.453 97 T N -0.672 113.903 114.554 0.035 0.000 3.040 97 T HA 0.311 4.661 4.350 0.000 0.000 0.252 97 T C 0.513 175.232 174.700 0.031 0.000 1.064 97 T CA 0.310 62.431 62.100 0.035 0.000 1.110 97 T CB -0.021 68.874 68.868 0.046 0.000 0.921 97 T HN 0.279 nan 8.240 nan 0.000 0.480 98 I N 3.070 123.674 120.570 0.058 0.000 2.337 98 I HA 0.221 4.391 4.170 0.000 0.000 0.285 98 I C 1.015 177.099 176.117 -0.054 0.000 1.041 98 I CA -0.298 61.015 61.300 0.022 0.000 1.199 98 I CB 1.333 39.399 38.000 0.111 0.000 1.370 98 I HN 0.131 nan 8.210 nan 0.000 0.470 99 T N -1.327 113.155 114.554 -0.121 0.000 3.054 99 T HA 0.085 4.435 4.350 0.000 0.000 0.255 99 T C 0.611 175.082 174.700 -0.381 0.000 1.035 99 T CA -0.173 61.815 62.100 -0.186 0.000 0.941 99 T CB -0.267 68.567 68.868 -0.056 0.000 1.026 99 T HN 0.561 nan 8.240 nan 0.000 0.533 100 D N 0.159 120.308 120.400 -0.417 0.000 2.395 100 D HA 0.250 4.890 4.640 0.000 0.000 0.213 100 D C 0.507 176.374 176.300 -0.721 0.000 1.110 100 D CA -0.410 53.319 54.000 -0.452 0.000 0.835 100 D CB 0.226 40.888 40.800 -0.229 0.000 0.965 100 D HN 0.252 nan 8.370 nan 0.000 0.505 101 R N -0.508 119.414 120.500 -0.964 0.000 2.725 101 R HA 0.635 4.975 4.340 0.000 0.000 0.277 101 R C -1.359 174.477 176.300 -0.773 0.000 0.987 101 R CA -0.685 54.984 56.100 -0.719 0.000 0.901 101 R CB 1.627 31.665 30.300 -0.437 0.000 1.207 101 R HN -0.099 nan 8.270 nan 0.000 0.463 102 F N -0.099 119.948 119.950 0.163 0.000 2.620 102 F HA 0.619 5.147 4.527 0.000 0.000 0.320 102 F C 0.187 176.173 175.800 0.311 0.000 1.069 102 F CA -1.120 57.036 58.000 0.261 0.000 0.953 102 F CB 1.395 40.571 39.000 0.294 0.000 1.322 102 F HN 0.120 nan 8.300 nan 0.000 0.479 103 R N 0.146 120.939 120.500 0.488 0.000 2.720 103 R HA 0.878 5.218 4.340 0.000 0.000 0.272 103 R C -1.053 175.538 176.300 0.484 0.000 0.991 103 R CA -0.631 55.702 56.100 0.388 0.000 1.010 103 R CB 1.789 32.232 30.300 0.239 0.000 1.141 103 R HN 0.972 nan 8.270 nan 0.000 0.494 104 C N -1.727 117.822 119.300 0.416 0.000 3.293 104 C HA 0.799 5.259 4.460 0.000 0.000 0.362 104 C C -0.264 174.832 174.990 0.178 0.000 1.539 104 C CA -0.649 58.569 59.018 0.333 0.000 1.201 104 C CB 1.352 29.210 27.740 0.197 0.000 1.770 104 C HN 0.984 nan 8.230 nan 0.000 0.440 105 T N -3.244 111.285 114.554 -0.042 0.000 2.831 105 T HA 0.543 4.893 4.350 0.000 0.000 0.287 105 T C 0.373 174.965 174.700 -0.180 0.000 1.070 105 T CA -0.150 61.875 62.100 -0.126 0.000 1.010 105 T CB 0.876 69.625 68.868 -0.199 0.000 1.264 105 T HN 0.827 nan 8.240 nan 0.000 0.532 106 H N -0.226 118.797 119.070 -0.078 0.000 2.421 106 H HA 0.077 4.633 4.556 0.000 0.000 0.298 106 H C 2.132 177.371 175.328 -0.149 0.000 1.087 106 H CA 2.126 58.120 56.048 -0.091 0.000 1.330 106 H CB -0.317 29.402 29.762 -0.073 0.000 1.388 106 H HN 0.394 nan 8.280 nan 0.000 0.526 107 M N -0.619 118.940 119.600 -0.068 0.000 2.175 107 M HA -0.084 4.396 4.480 0.000 0.000 0.264 107 M C 2.599 178.765 176.300 -0.223 0.000 1.063 107 M CA 1.495 56.717 55.300 -0.129 0.000 1.119 107 M CB -0.235 32.270 32.600 -0.159 0.000 1.377 107 M HN 0.447 nan 8.290 nan 0.000 0.415 108 G N 0.014 108.671 108.800 -0.238 0.000 2.421 108 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 108 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 108 G C 1.716 176.454 174.900 -0.270 0.000 1.143 108 G CA 0.429 45.373 45.100 -0.260 0.000 0.784 108 G HN 0.241 nan 8.290 nan 0.000 0.541 109 K N 0.314 120.608 120.400 -0.176 0.000 2.057 109 K HA -0.037 4.283 4.320 0.000 0.000 0.207 109 K C 2.617 179.102 176.600 -0.193 0.000 1.049 109 K CA 1.019 57.228 56.287 -0.129 0.000 0.931 109 K CB -0.409 32.048 32.500 -0.072 0.000 0.714 109 K HN 0.268 nan 8.250 nan 0.000 0.440 110 V N 0.967 120.711 119.914 -0.283 0.000 2.283 110 V HA -0.185 3.935 4.120 0.000 0.000 0.243 110 V C 2.451 178.237 176.094 -0.513 0.000 1.039 110 V CA 1.827 63.876 62.300 -0.418 0.000 1.016 110 V CB -0.744 30.652 31.823 -0.712 0.000 0.650 110 V HN 0.313 nan 8.190 nan 0.000 0.449 111 A N 0.357 122.788 122.820 -0.647 0.000 1.978 111 A HA -0.293 4.027 4.320 0.000 0.000 0.220 111 A C 2.118 179.255 177.584 -0.745 0.000 1.170 111 A CA 1.997 53.685 52.037 -0.581 0.000 0.636 111 A CB -0.985 17.606 19.000 -0.682 0.000 0.810 111 A HN 0.647 nan 8.150 nan 0.000 0.448 112 N N -0.046 118.218 118.700 -0.726 0.000 2.585 112 N HA 0.004 4.744 4.740 0.000 0.000 0.188 112 N C 0.766 176.176 175.510 -0.167 0.000 1.102 112 N CA 0.898 53.690 53.050 -0.430 0.000 0.920 112 N CB -0.083 38.266 38.487 -0.229 0.000 0.963 112 N HN 0.387 nan 8.380 nan 0.000 0.447 113 A N -0.403 122.335 122.820 -0.136 0.000 2.568 113 A HA 0.376 4.697 4.320 0.000 0.000 0.287 113 A C -0.832 176.625 177.584 -0.211 0.000 0.967 113 A CA -0.529 51.430 52.037 -0.129 0.000 1.004 113 A CB 0.115 19.028 19.000 -0.145 0.000 1.233 113 A HN 0.150 nan 8.150 nan 0.000 0.513 114 F N -2.178 117.696 119.950 -0.126 0.000 2.629 114 F HA 0.468 4.995 4.527 0.000 0.000 0.316 114 F C 1.416 177.223 175.800 0.010 0.000 1.081 114 F CA -0.187 57.793 58.000 -0.034 0.000 0.954 114 F CB 2.097 41.133 39.000 0.060 0.000 1.337 114 F HN -0.034 nan 8.300 nan 0.000 0.474 115 T N -0.456 114.185 114.554 0.145 0.000 2.983 115 T HA 0.101 4.451 4.350 0.000 0.000 0.250 115 T C -0.755 173.798 174.700 -0.245 0.000 1.037 115 T CA 1.004 63.010 62.100 -0.157 0.000 1.142 115 T CB -0.034 68.529 68.868 -0.509 0.000 0.876 115 T HN 0.256 nan 8.240 nan 0.000 0.455 116 Y N 0.427 120.841 120.300 0.191 0.000 2.536 116 Y HA 0.571 5.121 4.550 0.000 0.000 0.347 116 Y C -0.803 175.249 175.900 0.254 0.000 1.000 116 Y CA -2.316 55.830 58.100 0.077 0.000 1.051 116 Y CB 1.311 39.509 38.460 -0.435 0.000 1.259 116 Y HN 0.237 nan 8.280 nan 0.000 0.468 117 W N 1.877 123.354 121.300 0.295 0.000 3.032 117 W HA 0.850 5.510 4.660 0.000 0.000 0.335 117 W C -1.847 174.673 176.519 0.002 0.000 1.154 117 W CA -1.101 56.168 57.345 -0.125 0.000 1.204 117 W CB 1.779 31.007 29.460 -0.386 0.000 1.416 117 W HN 0.551 nan 8.180 nan 0.000 0.521 118 R N 0.944 121.333 120.500 -0.184 0.000 2.774 118 R HA 0.641 4.981 4.340 0.000 0.000 0.272 118 R C -0.110 175.978 176.300 -0.354 0.000 1.000 118 R CA -0.129 55.512 56.100 -0.766 0.000 0.906 118 R CB 2.103 31.724 30.300 -1.130 0.000 1.227 118 R HN 1.058 nan 8.270 nan 0.000 0.468 119 G N 0.525 109.081 108.800 -0.407 0.000 2.434 119 G HA2 -0.149 3.812 3.960 0.000 0.000 0.671 119 G HA3 -0.149 3.812 3.960 0.000 0.000 0.671 119 G C -1.065 173.951 174.900 0.194 0.000 1.280 119 G CA -0.397 44.668 45.100 -0.058 0.000 0.975 119 G HN 0.702 nan 8.290 nan 0.000 0.510 120 S N -1.328 114.441 115.700 0.115 0.000 2.651 120 S HA 0.864 5.334 4.470 0.000 0.000 0.291 120 S C -0.219 174.425 174.600 0.073 0.000 1.141 120 S CA -0.551 57.721 58.200 0.119 0.000 1.027 120 S CB 2.058 65.301 63.200 0.072 0.000 1.043 120 S HN 0.848 nan 8.310 nan 0.000 0.530 121 M N 1.785 121.426 119.600 0.069 0.000 2.393 121 M HA 0.478 4.958 4.480 0.000 0.000 0.316 121 M C -1.248 175.059 176.300 0.011 0.000 1.087 121 M CA -0.418 54.883 55.300 0.001 0.000 0.937 121 M CB 2.252 34.861 32.600 0.015 0.000 1.668 121 M HN 0.577 nan 8.290 nan 0.000 0.438 122 V N 3.937 123.779 119.914 -0.119 0.000 2.407 122 V HA 0.359 4.479 4.120 0.000 0.000 0.278 122 V C -1.156 174.733 176.094 -0.342 0.000 1.037 122 V CA -0.505 61.711 62.300 -0.141 0.000 0.900 122 V CB 0.709 32.454 31.823 -0.130 0.000 0.983 122 V HN 0.606 nan 8.190 nan 0.000 0.459 123 Y N 2.114 122.120 120.300 -0.490 0.000 2.352 123 Y HA 0.598 5.148 4.550 0.000 0.000 0.339 123 Y C 0.579 176.052 175.900 -0.712 0.000 0.992 123 Y CA -0.516 57.188 58.100 -0.660 0.000 1.100 123 Y CB 2.252 40.212 38.460 -0.832 0.000 1.192 123 Y HN 0.551 nan 8.280 nan 0.000 0.458 124 T N 4.876 119.088 114.554 -0.569 0.000 2.841 124 T HA 0.538 4.888 4.350 0.000 0.000 0.285 124 T C -1.219 173.164 174.700 -0.529 0.000 0.991 124 T CA -0.663 61.207 62.100 -0.382 0.000 0.966 124 T CB 0.282 69.027 68.868 -0.205 0.000 0.962 124 T HN 0.200 nan 8.240 nan 0.000 0.438 125 F N 2.273 122.226 119.950 0.005 0.000 2.458 125 F HA 0.537 5.065 4.527 0.000 0.000 0.336 125 F C 0.653 176.398 175.800 -0.093 0.000 1.114 125 F CA -1.026 56.909 58.000 -0.108 0.000 0.987 125 F CB 1.632 40.587 39.000 -0.076 0.000 1.130 125 F HN 0.169 nan 8.300 nan 0.000 0.458 126 K N 4.003 124.352 120.400 -0.085 0.000 2.507 126 K HA 0.403 4.723 4.320 0.000 0.000 0.253 126 K C -1.524 174.988 176.600 -0.147 0.000 0.969 126 K CA -0.561 55.721 56.287 -0.009 0.000 0.908 126 K CB 1.206 33.700 32.500 -0.010 0.000 1.127 126 K HN 0.364 nan 8.250 nan 0.000 0.437 127 F N 2.264 122.242 119.950 0.046 0.000 2.404 127 F HA 0.103 4.630 4.527 0.000 0.000 0.359 127 F C 0.620 176.421 175.800 0.001 0.000 1.134 127 F CA -0.845 57.169 58.000 0.023 0.000 1.160 127 F CB 0.683 39.733 39.000 0.082 0.000 1.186 127 F HN 0.126 nan 8.300 nan 0.000 0.526 128 V N 5.825 125.778 119.914 0.066 0.000 2.326 128 V HA 0.167 4.287 4.120 0.000 0.000 0.249 128 V C 0.245 176.363 176.094 0.040 0.000 1.114 128 V CA -0.127 62.198 62.300 0.042 0.000 1.028 128 V CB -0.978 30.840 31.823 -0.008 0.000 1.170 128 V HN 0.833 nan 8.190 nan 0.000 0.494 129 K N 2.339 122.778 120.400 0.065 0.000 1.998 129 K HA 0.732 5.052 4.320 0.000 0.000 0.250 129 K C -0.590 176.113 176.600 0.172 0.000 0.935 129 K CA -0.901 55.401 56.287 0.025 0.000 0.795 129 K CB 1.657 34.079 32.500 -0.130 0.000 1.581 129 K HN 0.155 nan 8.250 nan 0.000 0.493 130 T N 0.154 114.931 114.554 0.371 0.000 2.907 130 T HA 0.205 4.555 4.350 0.000 0.000 0.290 130 T C -0.024 174.837 174.700 0.268 0.000 1.066 130 T CA -0.606 61.717 62.100 0.371 0.000 1.012 130 T CB 1.814 70.935 68.868 0.423 0.000 1.184 130 T HN 0.522 nan 8.240 nan 0.000 0.522 131 Q N 0.044 119.937 119.800 0.154 0.000 2.444 131 Q HA 0.048 4.389 4.340 0.000 0.000 0.206 131 Q C -0.084 175.665 176.000 -0.418 0.000 0.948 131 Q CA 0.812 56.538 55.803 -0.127 0.000 0.946 131 Q CB 0.086 28.690 28.738 -0.224 0.000 1.027 131 Q HN 0.600 nan 8.270 nan 0.000 0.513 132 Y N -1.067 119.224 120.300 -0.016 0.000 2.681 132 Y HA 0.201 4.751 4.550 0.000 0.000 0.267 132 Y C 0.116 175.896 175.900 -0.199 0.000 1.166 132 Y CA -0.268 57.770 58.100 -0.104 0.000 1.209 132 Y CB 0.447 38.825 38.460 -0.136 0.000 1.161 132 Y HN 0.034 nan 8.280 nan 0.000 0.534 133 H N -0.164 118.902 119.070 -0.007 0.000 2.492 133 H HA 0.584 5.140 4.556 0.000 0.000 0.345 133 H C -0.638 174.622 175.328 -0.114 0.000 1.136 133 H CA -0.530 55.472 56.048 -0.077 0.000 1.202 133 H CB 2.386 32.090 29.762 -0.097 0.000 1.524 133 H HN -0.014 nan 8.280 nan 0.000 0.506 134 S N 1.605 117.292 115.700 -0.022 0.000 2.546 134 S HA 0.697 5.167 4.470 0.000 0.000 0.272 134 S C -0.683 173.887 174.600 -0.049 0.000 1.140 134 S CA -0.212 57.966 58.200 -0.037 0.000 0.920 134 S CB 1.603 64.785 63.200 -0.030 0.000 1.083 134 S HN 1.036 nan 8.310 nan 0.000 0.476 135 G N 2.906 111.731 108.800 0.041 0.000 2.387 135 G HA2 0.472 4.432 3.960 0.000 0.000 0.294 135 G HA3 0.472 4.432 3.960 0.000 0.000 0.294 135 G C -2.138 172.947 174.900 0.309 0.000 1.509 135 G CA -0.851 44.363 45.100 0.191 0.000 0.806 135 G HN 0.699 nan 8.290 nan 0.000 0.546 136 R N -0.175 120.488 120.500 0.271 0.000 2.562 136 R HA 0.691 5.031 4.340 0.000 0.000 0.298 136 R C -0.481 175.852 176.300 0.054 0.000 0.961 136 R CA -0.685 55.494 56.100 0.132 0.000 0.881 136 R CB 1.959 32.295 30.300 0.061 0.000 1.159 136 R HN 0.395 nan 8.270 nan 0.000 0.450 137 L N 1.807 122.984 121.223 -0.078 0.000 2.319 137 L HA 0.602 4.942 4.340 0.000 0.000 0.267 137 L C -0.048 176.739 176.870 -0.137 0.000 1.011 137 L CA -1.007 53.710 54.840 -0.204 0.000 0.818 137 L CB 2.001 43.848 42.059 -0.353 0.000 1.316 137 L HN 0.388 nan 8.230 nan 0.000 0.432 138 R N 2.037 122.446 120.500 -0.152 0.000 2.360 138 R HA 0.630 4.970 4.340 0.000 0.000 0.318 138 R C -1.395 174.820 176.300 -0.142 0.000 0.950 138 R CA -0.418 55.607 56.100 -0.124 0.000 0.837 138 R CB 1.057 31.291 30.300 -0.109 0.000 1.165 138 R HN 0.525 nan 8.270 nan 0.000 0.458 139 I N 3.618 124.107 120.570 -0.135 0.000 2.418 139 I HA 0.309 4.479 4.170 0.000 0.000 0.287 139 I C -0.341 175.682 176.117 -0.158 0.000 1.008 139 I CA -0.461 60.760 61.300 -0.132 0.000 1.104 139 I CB 1.985 39.921 38.000 -0.107 0.000 1.264 139 I HN 0.655 nan 8.210 nan 0.000 0.438 140 S N 5.057 120.690 115.700 -0.110 0.000 2.685 140 S HA 0.658 5.128 4.470 0.000 0.000 0.282 140 S C -1.114 173.496 174.600 0.016 0.000 1.159 140 S CA -0.769 57.371 58.200 -0.100 0.000 0.833 140 S CB 2.594 65.731 63.200 -0.105 0.000 1.151 140 S HN 0.372 nan 8.310 nan 0.000 0.485 141 F N 1.338 121.199 119.950 -0.149 0.000 2.467 141 F HA 0.699 5.226 4.527 0.000 0.000 0.336 141 F C -1.241 174.500 175.800 -0.097 0.000 1.123 141 F CA -1.910 56.029 58.000 -0.103 0.000 0.964 141 F CB 0.737 39.697 39.000 -0.068 0.000 1.136 141 F HN 0.554 nan 8.300 nan 0.000 0.447 142 I N 8.137 128.471 120.570 -0.393 0.000 2.502 142 I HA 0.281 4.451 4.170 0.000 0.000 0.276 142 I C -2.549 173.202 176.117 -0.610 0.000 1.057 142 I CA -1.981 59.038 61.300 -0.468 0.000 1.163 142 I CB 1.182 39.038 38.000 -0.240 0.000 1.288 142 I HN 0.375 nan 8.210 nan 0.000 0.479 143 P HA -0.000 nan 4.420 nan 0.000 0.262 143 P C -0.719 176.448 177.300 -0.222 0.000 1.199 143 P CA 0.439 63.201 63.100 -0.564 0.000 0.763 143 P CB -0.022 31.477 31.700 -0.336 0.000 0.790 144 Y N -0.062 120.095 120.300 -0.237 0.000 3.689 144 Y HA -0.249 4.301 4.550 0.000 0.000 0.221 144 Y C -0.179 175.519 175.900 -0.337 0.000 1.247 144 Y CA 0.763 58.729 58.100 -0.222 0.000 1.671 144 Y CB -2.811 35.644 38.460 -0.009 0.000 1.521 144 Y HN 0.384 nan 8.280 nan 0.000 0.632 145 Y N -0.713 119.189 120.300 -0.664 0.000 2.391 145 Y HA 0.598 5.148 4.550 0.000 0.000 0.341 145 Y C -0.130 175.344 175.900 -0.709 0.000 0.965 145 Y CA -1.482 56.357 58.100 -0.434 0.000 1.067 145 Y CB 0.874 39.188 38.460 -0.244 0.000 1.199 145 Y HN 0.044 nan 8.280 nan 0.000 0.450 146 Y N 2.362 122.397 120.300 -0.442 0.000 2.808 146 Y HA 0.292 4.842 4.550 0.000 0.000 0.244 146 Y C 0.383 176.208 175.900 -0.126 0.000 1.033 146 Y CA -0.035 58.019 58.100 -0.076 0.000 1.415 146 Y CB 0.326 38.798 38.460 0.019 0.000 1.420 146 Y HN 0.586 nan 8.280 nan 0.000 0.484 147 N N -1.938 116.689 118.700 -0.121 0.000 2.853 147 N HA 0.081 4.821 4.740 0.000 0.000 0.258 147 N C 0.114 175.566 175.510 -0.096 0.000 1.444 147 N CA 0.084 53.110 53.050 -0.040 0.000 0.837 147 N CB 1.878 40.415 38.487 0.083 0.000 1.489 147 N HN 0.012 nan 8.380 nan 0.000 0.529 148 T N -0.667 113.915 114.554 0.046 0.000 2.977 148 T HA -0.065 4.285 4.350 0.000 0.000 0.271 148 T C 1.152 175.872 174.700 0.033 0.000 1.105 148 T CA 2.090 64.234 62.100 0.073 0.000 1.116 148 T CB -0.502 68.419 68.868 0.088 0.000 0.878 148 T HN 0.624 nan 8.240 nan 0.000 0.509 149 T N 1.786 116.352 114.554 0.019 0.000 2.894 149 T HA 0.173 4.523 4.350 0.000 0.000 0.258 149 T C 1.638 176.342 174.700 0.006 0.000 1.043 149 T CA 1.211 63.321 62.100 0.016 0.000 1.141 149 T CB -0.131 68.749 68.868 0.019 0.000 0.873 149 T HN 0.734 nan 8.240 nan 0.000 0.449 150 I N -1.617 118.950 120.570 -0.004 0.000 4.082 150 I HA 0.435 4.605 4.170 0.000 0.000 0.337 150 I C -0.117 176.000 176.117 -0.001 0.000 1.352 150 I CA -0.396 60.905 61.300 0.003 0.000 1.097 150 I CB 0.564 38.563 38.000 -0.002 0.000 1.048 150 I HN -0.121 nan 8.210 nan 0.000 0.393 151 S N 0.836 116.497 115.700 -0.064 0.000 2.532 151 S HA 0.482 4.952 4.470 0.000 0.000 0.301 151 S C -0.014 174.588 174.600 0.003 0.000 1.083 151 S CA -0.424 57.713 58.200 -0.104 0.000 1.025 151 S CB 1.951 64.827 63.200 -0.539 0.000 1.056 151 S HN 0.220 nan 8.310 nan 0.000 0.494 152 T N 3.001 117.593 114.554 0.062 0.000 2.779 152 T HA 0.530 4.880 4.350 0.000 0.000 0.296 152 T C 1.023 175.812 174.700 0.147 0.000 0.938 152 T CA 0.559 62.709 62.100 0.085 0.000 1.119 152 T CB 0.106 69.010 68.868 0.058 0.000 0.891 152 T HN 1.058 nan 8.240 nan 0.000 0.526 153 G N 4.024 112.894 108.800 0.117 0.000 2.598 153 G HA2 -0.223 3.737 3.960 0.000 0.000 0.269 153 G HA3 -0.223 3.737 3.960 0.000 0.000 0.269 153 G C -0.105 174.901 174.900 0.177 0.000 1.289 153 G CA -0.148 45.018 45.100 0.110 0.000 0.926 153 G HN 0.865 nan 8.290 nan 0.000 0.567 154 T N 2.613 117.205 114.554 0.064 0.000 2.918 154 T HA 0.650 5.000 4.350 0.000 0.000 0.286 154 T C -2.156 172.418 174.700 -0.211 0.000 1.026 154 T CA -0.364 61.703 62.100 -0.054 0.000 1.031 154 T CB 1.700 70.534 68.868 -0.057 0.000 1.046 154 T HN 0.607 nan 8.240 nan 0.000 0.479 155 P HA 0.167 nan 4.420 nan 0.000 0.269 155 P C -0.710 176.447 177.300 -0.239 0.000 1.209 155 P CA -0.399 62.435 63.100 -0.445 0.000 0.776 155 P CB 0.411 31.729 31.700 -0.636 0.000 0.876 156 D N 2.321 122.617 120.400 -0.172 0.000 2.365 156 D HA 0.008 4.648 4.640 0.000 0.000 0.237 156 D C 1.185 177.410 176.300 -0.126 0.000 1.190 156 D CA -0.110 53.817 54.000 -0.120 0.000 0.867 156 D CB 0.898 41.645 40.800 -0.088 0.000 1.050 156 D HN -0.063 nan 8.370 nan 0.000 0.491 157 V N 3.685 123.528 119.914 -0.119 0.000 2.380 157 V HA -0.278 3.842 4.120 0.000 0.000 0.251 157 V C 2.392 178.431 176.094 -0.092 0.000 1.063 157 V CA 1.834 64.068 62.300 -0.111 0.000 1.055 157 V CB -0.386 31.381 31.823 -0.095 0.000 0.657 157 V HN 0.535 nan 8.190 nan 0.000 0.455 158 S N -0.699 114.956 115.700 -0.076 0.000 2.419 158 S HA -0.135 4.335 4.470 0.000 0.000 0.233 158 S C 1.840 176.400 174.600 -0.065 0.000 1.016 158 S CA 1.154 59.316 58.200 -0.063 0.000 0.974 158 S CB -0.259 62.910 63.200 -0.052 0.000 0.786 158 S HN 0.590 nan 8.310 nan 0.000 0.492 159 R N 0.873 121.328 120.500 -0.076 0.000 2.334 159 R HA 0.147 4.487 4.340 0.000 0.000 0.216 159 R C -0.250 175.995 176.300 -0.091 0.000 0.905 159 R CA 0.169 56.224 56.100 -0.075 0.000 1.064 159 R CB 0.257 30.513 30.300 -0.072 0.000 1.046 159 R HN 0.178 nan 8.270 nan 0.000 0.508 160 T N 1.001 115.494 114.554 -0.103 0.000 2.845 160 T HA 0.120 4.470 4.350 0.000 0.000 0.288 160 T C -0.185 174.457 174.700 -0.096 0.000 0.980 160 T CA -0.451 61.577 62.100 -0.120 0.000 1.071 160 T CB 1.917 70.700 68.868 -0.142 0.000 0.941 160 T HN 0.028 nan 8.240 nan 0.000 0.487 161 Q N 2.809 122.555 119.800 -0.090 0.000 2.314 161 Q HA 0.394 4.734 4.340 0.000 0.000 0.258 161 Q C -0.254 175.701 176.000 -0.076 0.000 0.954 161 Q CA 0.044 55.812 55.803 -0.059 0.000 0.890 161 Q CB 0.309 29.038 28.738 -0.016 0.000 1.210 161 Q HN 0.744 nan 8.270 nan 0.000 0.410 162 K N 2.871 123.218 120.400 -0.088 0.000 2.617 162 K HA 0.546 4.866 4.320 0.000 0.000 0.293 162 K C -1.309 175.215 176.600 -0.126 0.000 1.034 162 K CA -0.971 55.242 56.287 -0.124 0.000 0.884 162 K CB 0.583 33.017 32.500 -0.111 0.000 1.541 162 K HN 0.611 nan 8.250 nan 0.000 0.409 163 I N -1.372 119.109 120.570 -0.149 0.000 2.545 163 I HA 0.583 4.753 4.170 0.000 0.000 0.292 163 I C -1.117 174.947 176.117 -0.087 0.000 1.040 163 I CA -1.305 59.928 61.300 -0.112 0.000 1.068 163 I CB 2.210 40.133 38.000 -0.129 0.000 1.251 163 I HN 0.284 nan 8.210 nan 0.000 0.424 164 V N 6.330 126.208 119.914 -0.060 0.000 2.313 164 V HA 0.332 4.452 4.120 0.000 0.000 0.278 164 V C 0.196 176.267 176.094 -0.038 0.000 1.017 164 V CA -0.629 61.639 62.300 -0.053 0.000 0.823 164 V CB 1.329 33.126 31.823 -0.042 0.000 1.010 164 V HN 0.628 nan 8.190 nan 0.000 0.443 165 V N 1.061 120.948 119.914 -0.045 0.000 2.394 165 V HA 0.609 4.729 4.120 0.000 0.000 0.282 165 V C -0.278 175.794 176.094 -0.038 0.000 1.031 165 V CA -0.549 61.727 62.300 -0.040 0.000 0.881 165 V CB 1.715 33.509 31.823 -0.049 0.000 0.982 165 V HN 0.736 nan 8.190 nan 0.000 0.451 166 D N 4.742 125.127 120.400 -0.024 0.000 2.441 166 D HA 0.383 5.023 4.640 0.000 0.000 0.221 166 D C -0.399 175.885 176.300 -0.026 0.000 1.156 166 D CA -0.029 53.966 54.000 -0.008 0.000 0.896 166 D CB 0.579 41.375 40.800 -0.006 0.000 1.028 166 D HN 0.684 nan 8.370 nan 0.000 0.509 167 L N 4.968 126.179 121.223 -0.020 0.000 2.260 167 L HA 0.479 4.819 4.340 0.000 0.000 0.289 167 L C 1.462 178.315 176.870 -0.028 0.000 1.057 167 L CA -0.270 54.532 54.840 -0.064 0.000 0.811 167 L CB 1.028 43.004 42.059 -0.138 0.000 1.184 167 L HN 0.411 nan 8.230 nan 0.000 0.429 168 R N 0.628 121.103 120.500 -0.040 0.000 3.749 168 R HA 0.154 4.495 4.340 0.000 0.000 0.142 168 R C 1.180 177.449 176.300 -0.051 0.000 0.750 168 R CA 0.102 56.176 56.100 -0.044 0.000 1.004 168 R CB 0.141 30.409 30.300 -0.053 0.000 1.509 168 R HN 0.414 nan 8.270 nan 0.000 0.494 169 T N 1.117 115.642 114.554 -0.049 0.000 3.039 169 T HA 0.190 4.540 4.350 0.000 0.000 0.250 169 T C 0.830 175.524 174.700 -0.010 0.000 1.052 169 T CA 0.226 62.302 62.100 -0.040 0.000 1.125 169 T CB 0.303 69.144 68.868 -0.045 0.000 0.908 169 T HN 0.023 nan 8.240 nan 0.000 0.473 170 S N 1.617 117.309 115.700 -0.014 0.000 2.589 170 S HA 0.236 4.706 4.470 0.000 0.000 0.265 170 S C 1.417 176.030 174.600 0.021 0.000 1.342 170 S CA 0.186 58.389 58.200 0.005 0.000 1.005 170 S CB 0.748 63.944 63.200 -0.008 0.000 0.909 170 S HN 0.637 nan 8.310 nan 0.000 0.555 171 T N -2.945 111.658 114.554 0.081 0.000 3.131 171 T HA 0.570 4.920 4.350 0.000 0.000 0.283 171 T C -0.206 174.685 174.700 0.320 0.000 0.906 171 T CA 0.111 62.317 62.100 0.176 0.000 0.882 171 T CB 0.206 69.162 68.868 0.147 0.000 1.208 171 T HN 0.709 nan 8.240 nan 0.000 0.561 172 A N 0.796 123.771 122.820 0.258 0.000 2.486 172 A HA 0.812 5.132 4.320 0.000 0.000 0.300 172 A C -1.296 176.474 177.584 0.310 0.000 1.048 172 A CA -0.700 51.526 52.037 0.316 0.000 0.696 172 A CB 2.119 21.234 19.000 0.192 0.000 1.278 172 A HN 0.326 nan 8.150 nan 0.000 0.405 173 V N 0.865 121.038 119.914 0.432 0.000 2.709 173 V HA 0.837 4.957 4.120 0.000 0.000 0.308 173 V C -0.087 176.265 176.094 0.429 0.000 1.062 173 V CA -0.392 62.169 62.300 0.435 0.000 0.901 173 V CB 1.984 34.137 31.823 0.549 0.000 1.003 173 V HN 1.023 nan 8.190 nan 0.000 0.425 174 S N 3.803 119.715 115.700 0.355 0.000 2.536 174 S HA 0.953 5.423 4.470 0.000 0.000 0.271 174 S C -1.388 173.399 174.600 0.312 0.000 1.134 174 S CA -0.473 57.851 58.200 0.208 0.000 0.897 174 S CB 1.435 64.694 63.200 0.099 0.000 1.094 174 S HN 0.940 nan 8.310 nan 0.000 0.473 175 F N -0.489 119.563 119.950 0.170 0.000 2.773 175 F HA 0.704 5.231 4.527 0.000 0.000 0.314 175 F C -0.944 174.931 175.800 0.125 0.000 1.160 175 F CA -0.866 57.215 58.000 0.133 0.000 0.920 175 F CB 1.002 40.085 39.000 0.138 0.000 1.323 175 F HN 0.336 nan 8.300 nan 0.000 0.457 176 T N 1.682 116.429 114.554 0.322 0.000 2.823 176 T HA 0.630 4.980 4.350 0.000 0.000 0.279 176 T C -1.057 173.785 174.700 0.236 0.000 0.998 176 T CA -0.639 61.576 62.100 0.191 0.000 0.994 176 T CB 1.797 70.730 68.868 0.108 0.000 0.960 176 T HN 0.583 nan 8.240 nan 0.000 0.448 177 V N 6.786 126.780 119.914 0.132 0.000 2.328 177 V HA 0.343 4.463 4.120 0.000 0.000 0.278 177 V C -1.901 174.126 176.094 -0.112 0.000 1.021 177 V CA -1.937 60.294 62.300 -0.116 0.000 0.838 177 V CB 0.954 32.610 31.823 -0.279 0.000 0.999 177 V HN 0.716 nan 8.190 nan 0.000 0.447 178 P HA 0.070 nan 4.420 nan 0.000 0.274 178 P C -0.788 176.580 177.300 0.113 0.000 1.231 178 P CA -0.372 62.757 63.100 0.049 0.000 0.790 178 P CB 0.787 32.534 31.700 0.079 0.000 0.951 179 Y N 3.187 123.515 120.300 0.047 0.000 2.526 179 Y HA 0.202 4.752 4.550 0.000 0.000 0.330 179 Y C -0.156 175.801 175.900 0.095 0.000 1.156 179 Y CA 0.462 58.597 58.100 0.058 0.000 1.419 179 Y CB 0.001 38.431 38.460 -0.049 0.000 1.250 179 Y HN 0.139 nan 8.280 nan 0.000 0.540 180 I N 6.404 126.750 120.570 -0.373 0.000 2.534 180 I HA 0.531 4.701 4.170 0.000 0.000 0.286 180 I C 0.040 175.979 176.117 -0.296 0.000 1.094 180 I CA -0.391 60.794 61.300 -0.191 0.000 1.055 180 I CB 1.117 39.219 38.000 0.170 0.000 1.225 180 I HN 0.783 nan 8.210 nan 0.000 0.435 181 G N 2.967 111.570 108.800 -0.328 0.000 2.608 181 G HA2 0.419 4.379 3.960 0.000 0.000 0.291 181 G HA3 0.419 4.379 3.960 0.000 0.000 0.291 181 G C 0.150 174.973 174.900 -0.129 0.000 1.425 181 G CA 0.078 45.077 45.100 -0.168 0.000 0.787 181 G HN 0.459 nan 8.290 nan 0.000 0.484 182 S N -1.046 114.588 115.700 -0.109 0.000 2.501 182 S HA 0.226 4.697 4.470 0.000 0.000 0.220 182 S C 0.953 175.535 174.600 -0.030 0.000 0.997 182 S CA 0.201 58.350 58.200 -0.086 0.000 0.919 182 S CB 0.124 63.259 63.200 -0.108 0.000 0.778 182 S HN 0.528 nan 8.310 nan 0.000 0.523 183 R N 0.845 121.346 120.500 0.003 0.000 2.873 183 R HA 0.529 4.869 4.340 0.000 0.000 0.264 183 R C -2.435 173.889 176.300 0.040 0.000 1.026 183 R CA -2.126 53.989 56.100 0.025 0.000 1.002 183 R CB 0.257 30.585 30.300 0.048 0.000 1.174 183 R HN -0.082 nan 8.270 nan 0.000 0.488 184 P HA -0.050 nan 4.420 nan 0.000 0.230 184 P C -1.040 175.901 177.300 -0.598 0.000 1.158 184 P CA 0.801 63.742 63.100 -0.266 0.000 0.769 184 P CB 0.256 31.780 31.700 -0.294 0.000 0.807 185 W N -1.737 119.473 121.300 -0.150 0.000 3.062 185 W HA 0.559 5.219 4.660 0.000 0.000 0.336 185 W C -0.816 175.590 176.519 -0.188 0.000 1.224 185 W CA -0.633 56.550 57.345 -0.271 0.000 1.159 185 W CB 1.001 30.201 29.460 -0.432 0.000 1.454 185 W HN -0.423 nan 8.180 nan 0.000 0.569 186 L N 0.896 122.093 121.223 -0.042 0.000 2.333 186 L HA 0.525 4.865 4.340 0.000 0.000 0.263 186 L C -1.018 175.912 176.870 0.098 0.000 1.014 186 L CA -1.361 53.434 54.840 -0.076 0.000 0.820 186 L CB 1.791 43.634 42.059 -0.360 0.000 1.352 186 L HN 0.332 nan 8.230 nan 0.000 0.421 187 Y N -0.312 120.184 120.300 0.327 0.000 2.301 187 Y HA 0.154 4.704 4.550 0.000 0.000 0.328 187 Y C 0.204 176.426 175.900 0.538 0.000 1.242 187 Y CA -0.062 58.250 58.100 0.354 0.000 1.323 187 Y CB 1.008 39.606 38.460 0.230 0.000 1.266 187 Y HN 0.383 nan 8.280 nan 0.000 0.527 188 C N 5.404 125.104 119.300 0.666 0.000 2.227 188 C HA 0.579 5.039 4.460 0.000 0.000 0.333 188 C C -0.181 175.210 174.990 0.668 0.000 1.145 188 C CA -0.794 58.639 59.018 0.691 0.000 1.643 188 C CB -2.490 25.557 27.740 0.512 0.000 2.185 188 C HN 0.474 nan 8.230 nan 0.000 0.497 189 I N 3.002 123.890 120.570 0.530 0.000 2.644 189 I HA 0.357 4.527 4.170 0.000 0.000 0.291 189 I C -0.152 175.687 176.117 -0.463 0.000 1.180 189 I CA -0.712 60.627 61.300 0.066 0.000 1.040 189 I CB 1.479 39.523 38.000 0.073 0.000 1.255 189 I HN 0.440 nan 8.210 nan 0.000 0.422 190 R N 5.190 125.066 120.500 -1.041 0.000 2.522 190 R HA 0.102 4.442 4.340 0.000 0.000 0.284 190 R C -1.649 174.336 176.300 -0.525 0.000 1.032 190 R CA -1.197 54.343 56.100 -0.932 0.000 1.049 190 R CB 0.361 30.148 30.300 -0.854 0.000 0.956 190 R HN 0.316 nan 8.270 nan 0.000 0.422 191 P HA -0.193 nan 4.420 nan 0.000 0.217 191 P C 0.128 177.216 177.300 -0.353 0.000 1.148 191 P CA 1.383 64.248 63.100 -0.392 0.000 0.828 191 P CB 0.233 31.674 31.700 -0.432 0.000 0.783 192 E N -1.015 119.018 120.200 -0.277 0.000 2.481 192 E HA 0.051 4.401 4.350 0.000 0.000 0.195 192 E C 0.217 176.607 176.600 -0.350 0.000 1.047 192 E CA -0.027 56.238 56.400 -0.224 0.000 0.867 192 E CB -0.206 29.441 29.700 -0.087 0.000 0.858 192 E HN 0.179 nan 8.360 nan 0.000 0.513 193 S N 1.510 116.867 115.700 -0.572 0.000 2.593 193 S HA -0.079 4.391 4.470 0.000 0.000 0.300 193 S C 1.429 175.502 174.600 -0.878 0.000 1.267 193 S CA 0.158 57.757 58.200 -1.002 0.000 1.065 193 S CB 0.884 63.089 63.200 -1.658 0.000 0.807 193 S HN 0.370 nan 8.310 nan 0.000 0.499 194 S N 2.712 118.022 115.700 -0.650 0.000 2.447 194 S HA -0.137 4.333 4.470 0.000 0.000 0.233 194 S C 1.226 175.730 174.600 -0.160 0.000 1.006 194 S CA 0.802 58.840 58.200 -0.270 0.000 0.957 194 S CB -0.596 62.579 63.200 -0.042 0.000 0.773 194 S HN 0.952 nan 8.310 nan 0.000 0.507 195 W N 0.873 122.130 121.300 -0.072 0.000 3.310 195 W HA 0.518 5.178 4.660 0.000 0.000 0.259 195 W C 0.805 177.259 176.519 -0.108 0.000 1.324 195 W CA -0.566 56.731 57.345 -0.081 0.000 1.636 195 W CB -0.562 28.849 29.460 -0.083 0.000 1.104 195 W HN 0.151 nan 8.180 nan 0.000 0.722 196 L N 1.366 122.425 121.223 -0.273 0.000 2.664 196 L HA 0.171 4.511 4.340 0.000 0.000 0.233 196 L C 1.152 177.918 176.870 -0.174 0.000 1.113 196 L CA -0.085 54.606 54.840 -0.248 0.000 0.896 196 L CB -0.367 41.469 42.059 -0.372 0.000 1.163 196 L HN -0.045 nan 8.230 nan 0.000 0.497 197 S N -0.682 114.941 115.700 -0.128 0.000 2.565 197 S HA 0.211 4.681 4.470 0.000 0.000 0.274 197 S C 0.478 175.053 174.600 -0.042 0.000 1.309 197 S CA -0.586 57.565 58.200 -0.082 0.000 1.043 197 S CB 2.562 65.723 63.200 -0.065 0.000 0.939 197 S HN 0.171 nan 8.310 nan 0.000 0.504 198 K N 0.648 121.031 120.400 -0.027 0.000 2.313 198 K HA 0.167 4.487 4.320 0.000 0.000 0.215 198 K C -0.509 176.093 176.600 0.003 0.000 1.109 198 K CA 0.170 56.454 56.287 -0.005 0.000 0.895 198 K CB 0.405 32.910 32.500 0.008 0.000 1.234 198 K HN 0.639 nan 8.250 nan 0.000 0.463 199 D N 1.909 122.311 120.400 0.004 0.000 2.863 199 D HA 0.179 4.819 4.640 0.000 0.000 0.323 199 D C -0.942 175.360 176.300 0.004 0.000 1.286 199 D CA -0.075 53.929 54.000 0.007 0.000 0.921 199 D CB 0.716 41.522 40.800 0.011 0.000 1.024 199 D HN 0.248 nan 8.370 nan 0.000 0.505 200 N N 0.555 119.255 118.700 0.000 0.000 2.741 200 N HA -0.131 4.610 4.740 0.000 0.000 0.250 200 N C -0.574 174.933 175.510 -0.005 0.000 1.115 200 N CA 1.011 54.061 53.050 -0.001 0.000 0.724 200 N CB -1.370 37.119 38.487 0.003 0.000 1.090 200 N HN 0.367 nan 8.380 nan 0.000 0.558 201 T N -1.839 112.708 114.554 -0.011 0.000 2.912 201 T HA 0.411 4.761 4.350 0.000 0.000 0.326 201 T C -0.400 174.278 174.700 -0.036 0.000 1.080 201 T CA -0.883 61.208 62.100 -0.015 0.000 1.000 201 T CB 1.487 70.351 68.868 -0.007 0.000 1.008 201 T HN -0.132 nan 8.240 nan 0.000 0.473 202 D N 2.364 122.739 120.400 -0.040 0.000 2.533 202 D HA 0.385 5.025 4.640 0.000 0.000 0.236 202 D C 1.604 177.844 176.300 -0.100 0.000 1.137 202 D CA 1.617 55.576 54.000 -0.069 0.000 0.867 202 D CB 0.088 40.856 40.800 -0.053 0.000 1.170 202 D HN 0.972 nan 8.370 nan 0.000 0.474 203 G N 1.950 110.655 108.800 -0.159 0.000 2.180 203 G HA2 -0.345 3.615 3.960 0.000 0.000 0.263 203 G HA3 -0.345 3.615 3.960 0.000 0.000 0.263 203 G C 1.284 176.054 174.900 -0.217 0.000 0.989 203 G CA 0.783 45.748 45.100 -0.225 0.000 0.692 203 G HN 0.743 nan 8.290 nan 0.000 0.526 204 A N -0.655 122.082 122.820 -0.138 0.000 2.032 204 A HA 0.155 4.475 4.320 0.000 0.000 0.221 204 A C 2.122 179.646 177.584 -0.100 0.000 1.165 204 A CA 1.743 53.733 52.037 -0.079 0.000 0.645 204 A CB -0.171 18.816 19.000 -0.022 0.000 0.807 204 A HN 0.947 nan 8.150 nan 0.000 0.453 205 L N -0.325 120.750 121.223 -0.248 0.000 2.700 205 L HA 0.138 4.479 4.340 0.000 0.000 0.234 205 L C 2.082 178.549 176.870 -0.672 0.000 1.156 205 L CA 0.176 54.709 54.840 -0.512 0.000 0.946 205 L CB -0.222 41.624 42.059 -0.356 0.000 1.216 205 L HN 0.647 nan 8.230 nan 0.000 0.493 206 M N -1.352 117.928 119.600 -0.534 0.000 2.632 206 M HA -0.154 4.327 4.480 0.000 0.000 0.256 206 M C 1.715 177.739 176.300 -0.460 0.000 1.080 206 M CA 1.510 56.507 55.300 -0.505 0.000 1.084 206 M CB -0.874 31.382 32.600 -0.573 0.000 1.439 206 M HN 0.267 nan 8.290 nan 0.000 0.509 207 Y N -0.711 119.389 120.300 -0.333 0.000 2.632 207 Y HA 0.217 4.767 4.550 0.000 0.000 0.301 207 Y C 1.119 177.146 175.900 0.212 0.000 1.172 207 Y CA 0.112 58.209 58.100 -0.006 0.000 1.328 207 Y CB -1.448 37.110 38.460 0.163 0.000 1.016 207 Y HN 0.356 nan 8.280 nan 0.000 0.529 208 N N -0.147 118.500 118.700 -0.089 0.000 2.236 208 N HA 0.092 4.832 4.740 0.000 0.000 0.196 208 N C 0.630 176.323 175.510 0.305 0.000 1.114 208 N CA 0.976 54.108 53.050 0.136 0.000 0.859 208 N CB 0.440 38.924 38.487 -0.005 0.000 0.982 208 N HN 0.667 nan 8.380 nan 0.000 0.493 209 C N -2.968 116.486 119.300 0.256 0.000 4.259 209 C HA 0.433 4.893 4.460 0.000 0.000 0.404 209 C C 0.209 175.517 174.990 0.530 0.000 1.673 209 C CA -0.494 58.779 59.018 0.424 0.000 2.002 209 C CB -0.285 27.644 27.740 0.315 0.000 3.094 209 C HN -0.179 nan 8.230 nan 0.000 0.681 210 V N 2.822 122.959 119.914 0.372 0.000 2.588 210 V HA 0.549 4.669 4.120 0.000 0.000 0.304 210 V C 1.131 177.471 176.094 0.410 0.000 1.042 210 V CA 0.756 63.316 62.300 0.434 0.000 0.877 210 V CB 1.876 33.865 31.823 0.278 0.000 0.996 210 V HN 0.426 nan 8.190 nan 0.000 0.425 211 S N 2.233 118.134 115.700 0.335 0.000 2.527 211 S HA 0.464 4.934 4.470 0.000 0.000 0.222 211 S C 0.786 175.123 174.600 -0.439 0.000 0.985 211 S CA 0.566 58.699 58.200 -0.112 0.000 0.921 211 S CB 0.254 63.528 63.200 0.123 0.000 0.772 211 S HN 1.708 nan 8.310 nan 0.000 0.529 212 G N 0.949 109.683 108.800 -0.111 0.000 2.373 212 G HA2 0.294 4.254 3.960 0.000 0.000 0.250 212 G HA3 0.294 4.254 3.960 0.000 0.000 0.250 212 G C -1.487 173.417 174.900 0.007 0.000 1.304 212 G CA -0.488 44.412 45.100 -0.332 0.000 0.948 212 G HN 1.004 nan 8.290 nan 0.000 0.474 213 I N -2.569 118.005 120.570 0.006 0.000 2.969 213 I HA 0.866 5.036 4.170 0.000 0.000 0.307 213 I C -0.896 175.270 176.117 0.082 0.000 1.149 213 I CA -1.430 59.898 61.300 0.048 0.000 1.008 213 I CB 2.167 40.141 38.000 -0.044 0.000 1.232 213 I HN 0.481 nan 8.210 nan 0.000 0.435 214 V N 3.566 123.466 119.914 -0.022 0.000 2.483 214 V HA 0.607 4.727 4.120 0.000 0.000 0.295 214 V C -0.135 175.917 176.094 -0.069 0.000 1.035 214 V CA -0.424 61.861 62.300 -0.024 0.000 0.896 214 V CB 1.684 33.370 31.823 -0.229 0.000 0.986 214 V HN 0.840 nan 8.190 nan 0.000 0.447 215 R N 3.303 123.788 120.500 -0.025 0.000 2.744 215 R HA 0.792 5.133 4.340 0.000 0.000 0.279 215 R C -2.154 174.109 176.300 -0.062 0.000 0.977 215 R CA -0.498 55.556 56.100 -0.075 0.000 0.906 215 R CB 2.321 32.554 30.300 -0.113 0.000 1.197 215 R HN 0.473 nan 8.270 nan 0.000 0.463 216 V N 3.336 123.186 119.914 -0.106 0.000 2.444 216 V HA 0.418 4.538 4.120 0.000 0.000 0.294 216 V C -0.684 175.284 176.094 -0.209 0.000 1.022 216 V CA -0.630 61.559 62.300 -0.184 0.000 0.850 216 V CB 1.543 33.196 31.823 -0.283 0.000 0.992 216 V HN 0.835 nan 8.190 nan 0.000 0.426 217 E N 2.716 122.800 120.200 -0.194 0.000 2.312 217 E HA 0.605 4.955 4.350 0.000 0.000 0.267 217 E C -1.257 175.231 176.600 -0.186 0.000 0.894 217 E CA -0.918 55.382 56.400 -0.168 0.000 0.773 217 E CB 2.878 32.503 29.700 -0.125 0.000 1.241 217 E HN 0.408 nan 8.360 nan 0.000 0.432 218 V N 3.110 122.942 119.914 -0.138 0.000 2.530 218 V HA 0.010 4.130 4.120 0.000 0.000 0.282 218 V C 0.444 176.523 176.094 -0.025 0.000 1.048 218 V CA 0.273 62.524 62.300 -0.082 0.000 0.997 218 V CB 1.006 32.861 31.823 0.053 0.000 0.987 218 V HN 0.648 nan 8.190 nan 0.000 0.477 219 L N 4.559 125.781 121.223 -0.002 0.000 2.416 219 L HA 0.465 4.805 4.340 0.000 0.000 0.188 219 L C 0.742 177.644 176.870 0.053 0.000 1.145 219 L CA 1.160 56.005 54.840 0.009 0.000 0.826 219 L CB 0.174 42.229 42.059 -0.007 0.000 1.064 219 L HN 0.607 nan 8.230 nan 0.000 0.490 220 N N 1.049 119.806 118.700 0.095 0.000 2.417 220 N HA 0.240 4.980 4.740 0.000 0.000 0.274 220 N C -1.092 174.527 175.510 0.182 0.000 0.987 220 N CA -0.314 52.801 53.050 0.108 0.000 0.912 220 N CB 1.258 39.796 38.487 0.084 0.000 1.177 220 N HN 0.285 nan 8.380 nan 0.000 0.490 221 Q N 0.810 120.699 119.800 0.148 0.000 2.348 221 Q HA -0.093 4.247 4.340 0.000 0.000 0.331 221 Q C 0.047 176.120 176.000 0.122 0.000 1.099 221 Q CA 0.214 56.117 55.803 0.167 0.000 1.021 221 Q CB 0.595 29.388 28.738 0.091 0.000 1.166 221 Q HN 0.411 nan 8.270 nan 0.000 0.393 222 L N 3.657 124.919 121.223 0.065 0.000 2.455 222 L HA 0.165 4.505 4.340 0.000 0.000 0.272 222 L C -0.929 175.843 176.870 -0.164 0.000 1.174 222 L CA 0.407 55.091 54.840 -0.260 0.000 0.869 222 L CB 0.808 42.312 42.059 -0.926 0.000 1.130 222 L HN 0.333 nan 8.230 nan 0.000 0.474 223 V N 4.895 124.732 119.914 -0.129 0.000 2.769 223 V HA 0.933 5.053 4.120 0.000 0.000 0.312 223 V C -0.164 175.879 176.094 -0.085 0.000 1.061 223 V CA -0.084 62.166 62.300 -0.083 0.000 0.931 223 V CB 1.591 33.386 31.823 -0.047 0.000 1.010 223 V HN 1.091 nan 8.190 nan 0.000 0.433 224 A N 2.844 125.609 122.820 -0.093 0.000 2.515 224 A HA 0.923 5.243 4.320 0.000 0.000 0.298 224 A C -0.198 177.307 177.584 -0.132 0.000 1.059 224 A CA -0.184 51.761 52.037 -0.155 0.000 0.698 224 A CB 1.564 20.451 19.000 -0.188 0.000 1.289 224 A HN 1.515 nan 8.150 nan 0.000 0.404 225 A N 0.608 123.347 122.820 -0.136 0.000 2.507 225 A HA 0.341 4.661 4.320 0.000 0.000 0.235 225 A C 0.815 178.340 177.584 -0.099 0.000 1.070 225 A CA 0.406 52.394 52.037 -0.082 0.000 0.768 225 A CB -0.139 18.826 19.000 -0.058 0.000 1.011 225 A HN 0.890 nan 8.150 nan 0.000 0.502 226 Q N 0.690 120.447 119.800 -0.072 0.000 2.437 226 Q HA -0.128 4.212 4.340 0.000 0.000 0.210 226 Q C 0.595 176.559 176.000 -0.059 0.000 0.972 226 Q CA 1.182 56.949 55.803 -0.061 0.000 0.903 226 Q CB -0.136 28.575 28.738 -0.046 0.000 0.967 226 Q HN 0.877 nan 8.270 nan 0.000 0.486 227 N N 0.017 118.668 118.700 -0.080 0.000 2.279 227 N HA 0.058 4.798 4.740 0.000 0.000 0.226 227 N C -0.330 175.138 175.510 -0.071 0.000 1.126 227 N CA 0.010 53.014 53.050 -0.076 0.000 0.846 227 N CB 0.571 38.995 38.487 -0.104 0.000 1.050 227 N HN 0.036 nan 8.380 nan 0.000 0.502 228 V N -3.794 116.083 119.914 -0.063 0.000 2.925 228 V HA 0.580 4.700 4.120 0.000 0.000 0.311 228 V C -0.293 175.853 176.094 0.088 0.000 1.104 228 V CA -1.462 60.830 62.300 -0.013 0.000 0.954 228 V CB 1.390 33.128 31.823 -0.141 0.000 1.022 228 V HN -0.054 nan 8.190 nan 0.000 0.427 229 F N 3.785 123.758 119.950 0.039 0.000 2.623 229 F HA 0.298 4.825 4.527 0.000 0.000 0.383 229 F C 1.552 177.434 175.800 0.137 0.000 1.077 229 F CA 0.753 58.794 58.000 0.068 0.000 1.268 229 F CB 1.269 40.312 39.000 0.071 0.000 1.053 229 F HN 0.839 nan 8.300 nan 0.000 0.571 230 S N 3.554 119.016 115.700 -0.397 0.000 2.871 230 S HA 0.286 4.756 4.470 0.000 0.000 0.254 230 S C -0.203 174.211 174.600 -0.311 0.000 1.088 230 S CA -0.279 57.766 58.200 -0.258 0.000 1.166 230 S CB -0.764 62.280 63.200 -0.260 0.000 0.826 230 S HN 0.735 nan 8.310 nan 0.000 0.471 231 E N 0.153 120.197 120.200 -0.259 0.000 2.372 231 E HA 0.498 4.848 4.350 0.000 0.000 0.279 231 E C -1.425 175.170 176.600 -0.009 0.000 0.946 231 E CA -0.663 55.652 56.400 -0.141 0.000 0.769 231 E CB 1.943 31.554 29.700 -0.149 0.000 1.230 231 E HN 0.315 nan 8.360 nan 0.000 0.442 232 I N 1.807 122.357 120.570 -0.032 0.000 2.418 232 I HA 0.209 4.379 4.170 0.000 0.000 0.287 232 I C -0.823 175.313 176.117 0.032 0.000 1.008 232 I CA -0.794 60.492 61.300 -0.023 0.000 1.104 232 I CB 1.566 39.556 38.000 -0.016 0.000 1.264 232 I HN 0.428 nan 8.210 nan 0.000 0.438 233 D N 6.365 126.757 120.400 -0.012 0.000 2.295 233 D HA 0.309 4.949 4.640 0.000 0.000 0.248 233 D C -0.874 175.279 176.300 -0.245 0.000 1.154 233 D CA -0.012 53.931 54.000 -0.096 0.000 0.857 233 D CB 1.384 42.152 40.800 -0.054 0.000 1.117 233 D HN 0.089 nan 8.370 nan 0.000 0.468 234 V N 5.865 125.462 119.914 -0.528 0.000 2.357 234 V HA 0.319 4.439 4.120 0.000 0.000 0.284 234 V C 0.530 176.205 176.094 -0.698 0.000 1.018 234 V CA -0.800 61.004 62.300 -0.828 0.000 0.841 234 V CB 1.111 31.989 31.823 -1.575 0.000 0.991 234 V HN 0.510 nan 8.190 nan 0.000 0.437 235 I N 4.188 124.515 120.570 -0.405 0.000 2.441 235 I HA 0.286 4.456 4.170 0.000 0.000 0.287 235 I C -0.152 175.803 176.117 -0.270 0.000 1.049 235 I CA 0.070 61.242 61.300 -0.213 0.000 1.381 235 I CB 0.897 38.865 38.000 -0.052 0.000 1.409 235 I HN 0.556 nan 8.210 nan 0.000 0.523 236 C N 5.621 124.735 119.300 -0.309 0.000 2.281 236 C HA 0.461 4.921 4.460 0.000 0.000 0.323 236 C C 0.055 174.861 174.990 -0.306 0.000 1.270 236 C CA -0.808 57.964 59.018 -0.409 0.000 1.559 236 C CB -0.141 27.253 27.740 -0.577 0.000 2.239 236 C HN 0.685 nan 8.230 nan 0.000 0.488 237 E N 0.924 120.940 120.200 -0.307 0.000 2.207 237 E HA 0.740 5.090 4.350 0.000 0.000 0.270 237 E C -1.171 175.236 176.600 -0.322 0.000 0.927 237 E CA -0.518 55.753 56.400 -0.215 0.000 0.799 237 E CB 2.571 32.193 29.700 -0.130 0.000 1.172 237 E HN 0.445 nan 8.360 nan 0.000 0.404 238 V N 2.962 122.701 119.914 -0.291 0.000 2.971 238 V HA 0.555 4.675 4.120 0.000 0.000 0.309 238 V C -1.603 174.308 176.094 -0.305 0.000 1.130 238 V CA -0.401 61.635 62.300 -0.439 0.000 0.964 238 V CB 2.023 33.480 31.823 -0.609 0.000 1.029 238 V HN 0.921 nan 8.190 nan 0.000 0.427 239 N N 3.107 121.631 118.700 -0.294 0.000 2.927 239 N HA 0.402 5.142 4.740 0.000 0.000 0.248 239 N C -0.449 174.963 175.510 -0.164 0.000 1.443 239 N CA -0.307 52.631 53.050 -0.186 0.000 0.870 239 N CB 2.014 40.427 38.487 -0.123 0.000 1.444 239 N HN 0.861 nan 8.380 nan 0.000 0.519 240 G N -1.062 107.675 108.800 -0.105 0.000 2.467 240 G HA2 0.497 4.457 3.960 0.000 0.000 0.257 240 G HA3 0.497 4.457 3.960 0.000 0.000 0.257 240 G C 0.434 175.304 174.900 -0.050 0.000 1.227 240 G CA -0.167 44.892 45.100 -0.068 0.000 0.835 240 G HN 0.663 nan 8.290 nan 0.000 0.556 241 G N 0.662 109.444 108.800 -0.029 0.000 2.580 241 G HA2 0.439 4.399 3.960 0.000 0.000 0.278 241 G HA3 0.439 4.399 3.960 0.000 0.000 0.278 241 G C -1.216 173.675 174.900 -0.016 0.000 1.212 241 G CA -0.861 44.229 45.100 -0.016 0.000 0.939 241 G HN 0.377 nan 8.290 nan 0.000 0.513 242 P HA -0.029 nan 4.420 nan 0.000 0.221 242 P C 0.842 178.128 177.300 -0.024 0.000 1.145 242 P CA 1.309 64.400 63.100 -0.016 0.000 0.795 242 P CB 0.236 31.928 31.700 -0.012 0.000 0.775 243 D N -1.585 118.797 120.400 -0.030 0.000 2.368 243 D HA 0.030 4.670 4.640 0.000 0.000 0.218 243 D C 0.277 176.528 176.300 -0.082 0.000 1.112 243 D CA -0.402 53.563 54.000 -0.059 0.000 0.834 243 D CB -0.692 40.064 40.800 -0.072 0.000 0.953 243 D HN 0.072 nan 8.370 nan 0.000 0.505 244 L N 1.457 122.652 121.223 -0.047 0.000 2.433 244 L HA 0.277 4.617 4.340 0.000 0.000 0.275 244 L C -0.304 176.528 176.870 -0.064 0.000 1.128 244 L CA 0.476 55.281 54.840 -0.059 0.000 0.875 244 L CB 0.091 42.144 42.059 -0.011 0.000 1.171 244 L HN -0.038 nan 8.230 nan 0.000 0.463 245 E N 3.868 123.972 120.200 -0.159 0.000 2.416 245 E HA 0.544 4.894 4.350 0.000 0.000 0.273 245 E C -1.476 175.009 176.600 -0.192 0.000 0.935 245 E CA -0.700 55.673 56.400 -0.046 0.000 0.784 245 E CB 1.836 31.557 29.700 0.036 0.000 1.301 245 E HN 0.349 nan 8.360 nan 0.000 0.454 246 F N -0.564 119.376 119.950 -0.017 0.000 2.611 246 F HA 0.618 5.145 4.527 0.000 0.000 0.324 246 F C 0.627 176.407 175.800 -0.034 0.000 1.061 246 F CA -0.524 57.400 58.000 -0.126 0.000 0.954 246 F CB 1.794 40.190 39.000 -1.007 0.000 1.301 246 F HN 0.617 nan 8.300 nan 0.000 0.482 247 A N 0.198 123.125 122.820 0.178 0.000 1.933 247 A HA 0.483 4.803 4.320 0.000 0.000 0.198 247 A C 0.856 178.566 177.584 0.211 0.000 1.617 247 A CA 0.544 52.586 52.037 0.009 0.000 1.039 247 A CB -0.273 18.244 19.000 -0.804 0.000 1.066 247 A HN 0.827 nan 8.150 nan 0.000 0.484 248 G N 1.929 110.886 108.800 0.262 0.000 3.102 248 G HA2 0.545 4.505 3.960 0.000 0.000 0.345 248 G HA3 0.545 4.505 3.960 0.000 0.000 0.345 248 G C -3.096 171.710 174.900 -0.157 0.000 1.200 248 G CA -1.277 43.857 45.100 0.056 0.000 1.163 248 G HN 0.124 nan 8.290 nan 0.000 0.465 249 P HA 0.195 nan 4.420 nan 0.000 0.263 249 P C 0.409 177.460 177.300 -0.416 0.000 1.195 249 P CA 0.325 62.946 63.100 -0.799 0.000 0.762 249 P CB 1.258 32.584 31.700 -0.624 0.000 0.799 250 T N 0.101 114.415 114.554 -0.399 0.000 2.572 250 T HA 0.428 4.778 4.350 0.000 0.000 0.274 250 T C -0.085 174.503 174.700 -0.186 0.000 0.949 250 T CA -0.644 61.324 62.100 -0.221 0.000 1.126 250 T CB 0.055 68.831 68.868 -0.154 0.000 1.478 250 T HN 0.540 nan 8.240 nan 0.000 0.492 251 C N 2.143 121.373 119.300 -0.118 0.000 2.605 251 C HA 0.716 5.176 4.460 0.000 0.000 0.404 251 C C -1.994 172.955 174.990 -0.068 0.000 1.284 251 C CA -1.549 57.421 59.018 -0.079 0.000 2.199 251 C CB -0.392 27.318 27.740 -0.050 0.000 2.647 251 C HN 0.744 nan 8.230 nan 0.000 0.604 252 P HA 0.276 nan 4.420 nan 0.000 0.274 252 P C 0.085 177.398 177.300 0.022 0.000 1.231 252 P CA -0.128 62.959 63.100 -0.021 0.000 0.790 252 P CB 1.061 32.762 31.700 0.001 0.000 0.951 253 R N 0.605 121.125 120.500 0.033 0.000 2.064 253 R HA 0.082 4.422 4.340 0.000 0.000 0.221 253 R C 0.524 176.988 176.300 0.272 0.000 1.136 253 R CA 1.091 57.240 56.100 0.083 0.000 0.980 253 R CB -0.181 30.114 30.300 -0.008 0.000 0.876 253 R HN 0.494 nan 8.270 nan 0.000 0.437 254 Y N -0.600 119.722 120.300 0.036 0.000 2.488 254 Y HA 0.506 5.056 4.550 0.000 0.000 0.325 254 Y C 0.231 176.166 175.900 0.058 0.000 1.204 254 Y CA -1.792 56.327 58.100 0.031 0.000 1.229 254 Y CB 1.028 39.468 38.460 -0.032 0.000 1.274 254 Y HN -0.281 nan 8.280 nan 0.000 0.493 255 V N 1.880 121.946 119.914 0.254 0.000 3.130 255 V HA 0.533 4.654 4.120 0.000 0.000 0.310 255 V C -2.281 173.931 176.094 0.197 0.000 1.158 255 V CA -2.411 59.996 62.300 0.179 0.000 1.029 255 V CB 2.285 34.187 31.823 0.132 0.000 1.057 255 V HN 0.646 nan 8.190 nan 0.000 0.436 256 P HA 0.179 nan 4.420 nan 0.000 0.266 256 P C -1.922 175.510 177.300 0.221 0.000 1.195 256 P CA 0.445 63.650 63.100 0.176 0.000 0.768 256 P CB -0.043 31.724 31.700 0.113 0.000 0.838 257 Y N 1.572 121.926 120.300 0.090 0.000 2.361 257 Y HA 0.548 5.098 4.550 0.000 0.000 0.337 257 Y C 0.083 175.996 175.900 0.022 0.000 0.965 257 Y CA -0.851 57.273 58.100 0.039 0.000 1.091 257 Y CB 1.644 40.127 38.460 0.039 0.000 1.182 257 Y HN 0.431 nan 8.280 nan 0.000 0.450 258 A N 4.128 126.619 122.820 -0.549 0.000 2.470 258 A HA 0.467 4.787 4.320 0.000 0.000 0.251 258 A C 0.970 178.116 177.584 -0.730 0.000 1.245 258 A CA 0.320 52.076 52.037 -0.468 0.000 0.932 258 A CB -0.544 18.319 19.000 -0.228 0.000 1.037 258 A HN 0.925 nan 8.150 nan 0.000 0.522 259 G N -0.562 107.315 108.800 -1.537 0.000 2.489 259 G HA2 0.408 4.368 3.960 0.000 0.000 0.271 259 G HA3 0.408 4.368 3.960 0.000 0.000 0.271 259 G C -0.607 173.810 174.900 -0.805 0.000 1.427 259 G CA -0.214 44.248 45.100 -1.063 0.000 1.057 259 G HN 0.203 nan 8.290 nan 0.000 0.532 260 D N -1.729 118.403 120.400 -0.447 0.000 2.487 260 D HA 0.529 5.169 4.640 0.000 0.000 0.262 260 D C 0.200 176.130 176.300 -0.618 0.000 1.130 260 D CA -0.290 53.478 54.000 -0.386 0.000 1.038 260 D CB 1.667 42.380 40.800 -0.146 0.000 1.142 260 D HN 0.177 nan 8.370 nan 0.000 0.575 261 F N -0.913 118.983 119.950 -0.089 0.000 2.347 261 F HA 0.182 4.709 4.527 0.000 0.000 0.266 261 F C 0.976 176.709 175.800 -0.113 0.000 0.884 261 F CA 0.147 58.010 58.000 -0.228 0.000 1.123 261 F CB 0.477 39.114 39.000 -0.606 0.000 1.098 261 F HN 0.082 nan 8.300 nan 0.000 0.803 262 T N 0.710 115.367 114.554 0.172 0.000 2.903 262 T HA 0.398 4.748 4.350 0.000 0.000 0.299 262 T C 0.692 175.444 174.700 0.086 0.000 1.093 262 T CA -0.554 61.617 62.100 0.118 0.000 1.002 262 T CB 2.209 71.167 68.868 0.151 0.000 1.127 262 T HN -0.032 nan 8.240 nan 0.000 0.488 263 L N 1.063 122.321 121.223 0.058 0.000 2.191 263 L HA -0.037 4.303 4.340 0.000 0.000 0.212 263 L C 2.652 179.550 176.870 0.048 0.000 1.103 263 L CA 1.292 56.157 54.840 0.042 0.000 0.769 263 L CB -0.422 41.654 42.059 0.029 0.000 0.908 263 L HN 0.809 nan 8.230 nan 0.000 0.438 264 A N -0.228 122.627 122.820 0.058 0.000 2.021 264 A HA -0.179 4.141 4.320 0.000 0.000 0.216 264 A C 2.106 179.730 177.584 0.066 0.000 1.163 264 A CA 1.253 53.322 52.037 0.053 0.000 0.676 264 A CB -0.377 18.652 19.000 0.049 0.000 0.818 264 A HN 0.557 nan 8.150 nan 0.000 0.453 265 D N -0.631 119.826 120.400 0.096 0.000 2.149 265 D HA -0.164 4.476 4.640 0.000 0.000 0.201 265 D C 1.841 178.203 176.300 0.103 0.000 0.972 265 D CA 1.869 55.938 54.000 0.116 0.000 0.835 265 D CB -0.515 40.396 40.800 0.184 0.000 0.966 265 D HN 0.313 nan 8.370 nan 0.000 0.476 266 T N -0.166 114.444 114.554 0.092 0.000 2.867 266 T HA -0.086 4.264 4.350 0.000 0.000 0.268 266 T C 2.093 176.822 174.700 0.047 0.000 1.057 266 T CA 0.913 63.053 62.100 0.067 0.000 1.136 266 T CB -0.143 68.751 68.868 0.044 0.000 0.874 266 T HN 0.141 nan 8.240 nan 0.000 0.466 267 R N 0.390 120.915 120.500 0.042 0.000 2.090 267 R HA 0.049 4.389 4.340 0.000 0.000 0.228 267 R C 2.677 178.997 176.300 0.033 0.000 1.110 267 R CA 1.236 57.355 56.100 0.032 0.000 0.973 267 R CB -0.239 30.077 30.300 0.027 0.000 0.869 267 R HN 0.399 nan 8.270 nan 0.000 0.440 268 K N 1.362 121.785 120.400 0.038 0.000 2.057 268 K HA -0.103 4.217 4.320 0.000 0.000 0.206 268 K C 2.048 178.672 176.600 0.041 0.000 1.050 268 K CA 1.182 57.490 56.287 0.034 0.000 0.935 268 K CB -0.030 32.490 32.500 0.034 0.000 0.715 268 K HN 0.068 nan 8.250 nan 0.000 0.439 269 I N 1.300 121.901 120.570 0.052 0.000 2.208 269 I HA -0.278 3.892 4.170 0.000 0.000 0.245 269 I C 2.171 178.319 176.117 0.052 0.000 1.097 269 I CA 1.500 62.835 61.300 0.058 0.000 1.363 269 I CB -0.240 37.801 38.000 0.068 0.000 1.051 269 I HN 0.288 nan 8.210 nan 0.000 0.413 270 E N 0.816 121.041 120.200 0.042 0.000 2.077 270 E HA -0.200 4.150 4.350 0.000 0.000 0.193 270 E C 2.355 178.979 176.600 0.040 0.000 0.989 270 E CA 1.242 57.664 56.400 0.036 0.000 0.800 270 E CB -0.171 29.544 29.700 0.025 0.000 0.746 270 E HN 0.524 nan 8.360 nan 0.000 0.452 271 A N 1.554 124.395 122.820 0.034 0.000 1.898 271 A HA -0.230 4.090 4.320 0.000 0.000 0.216 271 A C 1.910 179.515 177.584 0.034 0.000 1.181 271 A CA 1.439 53.494 52.037 0.029 0.000 0.620 271 A CB -0.366 18.647 19.000 0.021 0.000 0.819 271 A HN 0.171 nan 8.150 nan 0.000 0.442 272 E N -0.456 119.768 120.200 0.040 0.000 2.072 272 E HA -0.156 4.194 4.350 0.000 0.000 0.191 272 E C 2.278 178.922 176.600 0.073 0.000 0.985 272 E CA 0.971 57.397 56.400 0.043 0.000 0.801 272 E CB -0.191 29.535 29.700 0.043 0.000 0.750 272 E HN 0.518 nan 8.360 nan 0.000 0.452 273 R N 0.366 120.931 120.500 0.107 0.000 2.120 273 R HA -0.074 4.267 4.340 0.000 0.000 0.234 273 R C 2.368 178.784 176.300 0.194 0.000 1.123 273 R CA 1.538 57.756 56.100 0.195 0.000 0.975 273 R CB -0.248 30.132 30.300 0.134 0.000 0.866 273 R HN 0.121 nan 8.270 nan 0.000 0.446 274 T N 0.979 115.595 114.554 0.104 0.000 2.777 274 T HA -0.157 4.193 4.350 0.000 0.000 0.266 274 T C 1.724 176.458 174.700 0.057 0.000 1.040 274 T CA 1.205 63.352 62.100 0.079 0.000 1.141 274 T CB -0.084 68.812 68.868 0.046 0.000 0.868 274 T HN 0.343 nan 8.240 nan 0.000 0.444 275 Q N 0.501 120.320 119.800 0.032 0.000 2.167 275 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 275 Q C 2.250 178.219 176.000 -0.051 0.000 0.970 275 Q CA 1.164 56.964 55.803 -0.005 0.000 0.855 275 Q CB -0.068 28.665 28.738 -0.009 0.000 0.911 275 Q HN 0.613 nan 8.270 nan 0.000 0.438 276 E N -0.785 119.375 120.200 -0.068 0.000 2.170 276 E HA -0.092 4.258 4.350 0.000 0.000 0.191 276 E C 0.287 176.546 176.600 -0.568 0.000 0.981 276 E CA 0.761 56.974 56.400 -0.313 0.000 0.830 276 E CB 0.365 29.863 29.700 -0.338 0.000 0.775 276 E HN 0.389 nan 8.360 nan 0.000 0.470 277 Y N -0.415 119.886 120.300 0.002 0.000 2.707 277 Y HA 0.325 4.876 4.550 0.000 0.000 0.249 277 Y C 0.329 176.229 175.900 0.000 0.000 1.166 277 Y CA -0.458 57.643 58.100 0.001 0.000 1.184 277 Y CB 0.837 39.297 38.460 0.001 0.000 1.240 277 Y HN -0.193 nan 8.280 nan 0.000 0.547 278 S N 1.241 116.996 115.700 0.091 0.000 2.614 278 S HA 0.114 4.584 4.470 0.000 0.000 0.265 278 S C 0.901 175.524 174.600 0.038 0.000 1.303 278 S CA -0.348 57.889 58.200 0.062 0.000 1.000 278 S CB 0.402 63.625 63.200 0.039 0.000 0.935 278 S HN 0.464 nan 8.310 nan 0.000 0.551 279 N N 0.671 119.390 118.700 0.032 0.000 2.159 279 N HA 0.117 4.857 4.740 0.000 0.000 0.217 279 N C 0.314 175.833 175.510 0.014 0.000 1.223 279 N CA 0.109 53.172 53.050 0.021 0.000 0.896 279 N CB 0.239 38.740 38.487 0.023 0.000 1.064 279 N HN 0.837 nan 8.380 nan 0.000 0.518 280 N N -0.189 118.521 118.700 0.015 0.000 2.609 280 N HA -0.015 4.725 4.740 0.000 0.000 0.353 280 N C -0.946 174.572 175.510 0.013 0.000 0.565 280 N CA -0.189 52.867 53.050 0.011 0.000 1.543 280 N CB 0.767 39.260 38.487 0.010 0.000 1.565 280 N HN -0.119 nan 8.380 nan 0.000 1.799 281 E N 0.997 121.207 120.200 0.016 0.000 2.956 281 E HA 0.369 4.719 4.350 0.000 0.000 0.353 281 E C -2.087 174.526 176.600 0.022 0.000 1.131 281 E CA -0.006 56.404 56.400 0.018 0.000 0.851 281 E CB 0.332 30.040 29.700 0.012 0.000 1.500 281 E HN 0.492 nan 8.360 nan 0.000 0.384 282 D N 0.000 120.419 120.400 0.031 0.000 6.856 282 D HA 0.000 4.640 4.640 0.000 0.000 0.175 282 D CA 0.000 54.020 54.000 0.033 0.000 0.868 282 D CB 0.000 40.812 40.800 0.020 0.000 0.688 282 D HN 0.000 nan 8.370 nan 0.000 0.683