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 1xqm_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLLTETMPFK TTIEGTVNGH CFKCIGKGEG NPFEGTQEMK IEVIEGGPLP DATA SEQUENCE FAFHILSTSC XXXSKTFIKY VSGIPDYFKQ SFPEGFTWER TTTYEDGGFL DATA SEQUENCE TAHQDTSLDG DCLVYKVKIL GNNFPADGPV MQNKVGRWEP GTEIVYEVDG DATA SEQUENCE VLRGQSLMAL KCPGGRHLTC HLHTTYRSKK PASALKMPGF HFEDHRIEIM DATA SEQUENCE EEVEKGKCYK QYEAAVGRYC DAAPSKLGHN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.653 174.600 0.089 0.000 1.055 3 S CA 0.000 58.267 58.200 0.111 0.000 1.107 3 S CB 0.000 63.325 63.200 0.209 0.000 0.593 4 L N 0.656 121.919 121.223 0.066 0.000 2.627 4 L HA 0.688 5.028 4.340 -0.000 0.000 0.233 4 L C 0.483 177.345 176.870 -0.013 0.000 1.144 4 L CA 0.573 55.426 54.840 0.022 0.000 0.892 4 L CB -1.512 40.553 42.059 0.010 0.000 1.039 4 L HN 0.545 nan 8.230 nan 0.000 0.442 5 L N 1.312 122.558 121.223 0.038 0.000 2.282 5 L HA 0.541 4.880 4.340 -0.000 0.000 0.288 5 L C 0.846 177.835 176.870 0.200 0.000 1.033 5 L CA -0.607 54.247 54.840 0.022 0.000 0.807 5 L CB 1.719 43.724 42.059 -0.090 0.000 1.209 5 L HN 0.417 nan 8.230 nan 0.000 0.423 6 T N -2.256 112.384 114.554 0.143 0.000 2.918 6 T HA 0.178 4.528 4.350 -0.000 0.000 0.283 6 T C 0.850 175.725 174.700 0.292 0.000 1.001 6 T CA -0.711 61.500 62.100 0.185 0.000 1.041 6 T CB 1.814 70.745 68.868 0.105 0.000 1.028 6 T HN 0.536 nan 8.240 nan 0.000 0.511 7 E N 0.676 121.033 120.200 0.260 0.000 2.233 7 E HA -0.072 4.278 4.350 -0.000 0.000 0.199 7 E C 0.242 176.992 176.600 0.250 0.000 1.004 7 E CA 1.184 57.755 56.400 0.285 0.000 0.819 7 E CB -0.239 29.551 29.700 0.150 0.000 0.738 7 E HN 0.784 nan 8.360 nan 0.000 0.478 8 T N 0.978 115.649 114.554 0.194 0.000 3.068 8 T HA 0.278 4.628 4.350 -0.000 0.000 0.364 8 T C -0.528 174.282 174.700 0.183 0.000 1.161 8 T CA -0.565 61.646 62.100 0.185 0.000 1.155 8 T CB 0.588 69.530 68.868 0.124 0.000 1.060 8 T HN -0.079 nan 8.240 nan 0.000 0.513 9 M N 5.521 125.284 119.600 0.272 0.000 2.144 9 M HA 0.393 4.873 4.480 -0.000 0.000 0.356 9 M C -2.398 174.112 176.300 0.350 0.000 1.217 9 M CA -2.899 52.564 55.300 0.271 0.000 1.087 9 M CB 1.259 33.991 32.600 0.220 0.000 1.609 9 M HN 0.219 nan 8.290 nan 0.000 0.467 10 P HA 0.589 nan 4.420 nan 0.000 0.287 10 P C -1.553 175.826 177.300 0.132 0.000 1.270 10 P CA -0.360 62.767 63.100 0.045 0.000 0.844 10 P CB 1.109 32.793 31.700 -0.026 0.000 1.068 11 F N -1.237 118.689 119.950 -0.039 0.000 2.608 11 F HA 0.682 5.209 4.527 -0.000 0.000 0.309 11 F C -0.973 174.708 175.800 -0.199 0.000 1.103 11 F CA -1.199 56.695 58.000 -0.177 0.000 0.954 11 F CB 1.791 40.639 39.000 -0.253 0.000 1.267 11 F HN 0.060 nan 8.300 nan 0.000 0.444 12 K N 1.199 121.553 120.400 -0.077 0.000 2.259 12 K HA 0.739 5.059 4.320 -0.000 0.000 0.249 12 K C -1.094 175.505 176.600 -0.002 0.000 0.942 12 K CA -1.050 55.211 56.287 -0.043 0.000 0.816 12 K CB 2.405 34.882 32.500 -0.038 0.000 1.155 12 K HN 0.842 nan 8.250 nan 0.000 0.428 13 T N 0.471 115.095 114.554 0.116 0.000 2.903 13 T HA 0.493 4.843 4.350 -0.000 0.000 0.299 13 T C -1.482 173.317 174.700 0.165 0.000 1.093 13 T CA -0.575 61.651 62.100 0.209 0.000 1.002 13 T CB 1.456 70.555 68.868 0.385 0.000 1.127 13 T HN 0.696 nan 8.240 nan 0.000 0.488 14 T N 2.052 116.699 114.554 0.156 0.000 2.881 14 T HA 0.767 5.117 4.350 -0.000 0.000 0.290 14 T C -0.720 174.055 174.700 0.125 0.000 1.000 14 T CA -0.704 61.469 62.100 0.120 0.000 0.978 14 T CB 0.641 69.556 68.868 0.078 0.000 0.997 14 T HN 0.532 nan 8.240 nan 0.000 0.443 15 I N 1.897 122.549 120.570 0.137 0.000 2.545 15 I HA 0.566 4.736 4.170 -0.000 0.000 0.292 15 I C -0.319 175.828 176.117 0.050 0.000 1.040 15 I CA -0.761 60.618 61.300 0.132 0.000 1.068 15 I CB 2.414 40.564 38.000 0.251 0.000 1.251 15 I HN 0.744 nan 8.210 nan 0.000 0.424 16 E N 3.900 124.066 120.200 -0.058 0.000 2.256 16 E HA 0.771 5.121 4.350 -0.000 0.000 0.268 16 E C -1.046 175.333 176.600 -0.367 0.000 0.877 16 E CA -0.573 55.702 56.400 -0.208 0.000 0.757 16 E CB 2.426 32.055 29.700 -0.118 0.000 1.183 16 E HN 0.828 nan 8.360 nan 0.000 0.418 17 G N 1.302 109.640 108.800 -0.770 0.000 2.550 17 G HA2 0.518 4.478 3.960 -0.000 0.000 0.293 17 G HA3 0.518 4.478 3.960 -0.000 0.000 0.293 17 G C -1.347 173.197 174.900 -0.594 0.000 1.402 17 G CA -0.506 44.190 45.100 -0.672 0.000 0.784 17 G HN 0.362 nan 8.290 nan 0.000 0.482 18 T N -0.128 114.345 114.554 -0.134 0.000 2.991 18 T HA 0.572 4.922 4.350 -0.000 0.000 0.303 18 T C -1.118 173.712 174.700 0.217 0.000 1.015 18 T CA -0.356 61.791 62.100 0.079 0.000 1.007 18 T CB 1.780 70.665 68.868 0.028 0.000 1.034 18 T HN 0.613 nan 8.240 nan 0.000 0.446 19 V N 3.910 124.019 119.914 0.325 0.000 2.443 19 V HA 0.417 4.537 4.120 -0.000 0.000 0.293 19 V C 0.120 176.321 176.094 0.178 0.000 1.021 19 V CA -0.956 61.435 62.300 0.152 0.000 0.848 19 V CB 1.368 33.020 31.823 -0.286 0.000 0.998 19 V HN 1.003 nan 8.190 nan 0.000 0.424 20 N N 3.928 122.735 118.700 0.180 0.000 2.721 20 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 20 N C 1.132 176.751 175.510 0.183 0.000 1.072 20 N CA 1.874 55.032 53.050 0.180 0.000 0.710 20 N CB -0.986 37.606 38.487 0.175 0.000 0.993 20 N HN 1.508 nan 8.380 nan 0.000 0.547 21 G N -1.640 107.263 108.800 0.172 0.000 2.179 21 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 21 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 21 G C -0.129 174.892 174.900 0.203 0.000 0.977 21 G CA 0.591 45.784 45.100 0.154 0.000 0.641 21 G HN 0.866 nan 8.290 nan 0.000 0.533 22 H N 0.664 119.852 119.070 0.197 0.000 2.640 22 H HA 0.601 5.157 4.556 0.000 0.000 0.297 22 H C 0.636 176.164 175.328 0.334 0.000 1.073 22 H CA -0.304 55.897 56.048 0.254 0.000 1.305 22 H CB 0.123 30.076 29.762 0.318 0.000 1.404 22 H HN 0.303 nan 8.280 nan 0.000 0.459 23 C N 6.723 125.890 119.300 -0.221 0.000 2.539 23 C HA 0.502 4.962 4.460 -0.000 0.000 0.392 23 C C -0.366 174.553 174.990 -0.118 0.000 1.269 23 C CA -0.324 58.607 59.018 -0.145 0.000 2.250 23 C CB -1.583 26.077 27.740 -0.132 0.000 2.584 23 C HN 0.815 nan 8.230 nan 0.000 0.589 24 F N -0.188 119.733 119.950 -0.048 0.000 2.741 24 F HA 0.787 5.314 4.527 0.000 0.000 0.313 24 F C -1.064 174.779 175.800 0.072 0.000 1.153 24 F CA -1.235 56.786 58.000 0.035 0.000 0.931 24 F CB 1.392 40.498 39.000 0.176 0.000 1.335 24 F HN 0.433 nan 8.300 nan 0.000 0.460 25 K N 1.324 121.886 120.400 0.269 0.000 2.525 25 K HA 0.761 5.081 4.320 -0.000 0.000 0.254 25 K C -2.044 174.719 176.600 0.272 0.000 0.934 25 K CA -0.353 56.028 56.287 0.157 0.000 0.802 25 K CB 2.144 34.684 32.500 0.067 0.000 1.295 25 K HN 0.975 nan 8.250 nan 0.000 0.433 26 C N 3.195 122.651 119.300 0.259 0.000 2.971 26 C HA 0.746 5.206 4.460 -0.000 0.000 0.310 26 C C -0.858 174.240 174.990 0.180 0.000 1.285 26 C CA -0.920 58.249 59.018 0.252 0.000 1.593 26 C CB 0.837 28.783 27.740 0.343 0.000 2.076 26 C HN 0.882 nan 8.230 nan 0.000 0.472 27 I N -0.302 120.362 120.570 0.157 0.000 2.894 27 I HA 0.966 5.136 4.170 -0.000 0.000 0.302 27 I C -0.388 175.805 176.117 0.126 0.000 1.188 27 I CA -0.390 60.984 61.300 0.122 0.000 1.014 27 I CB 2.196 40.244 38.000 0.080 0.000 1.242 27 I HN 0.813 nan 8.210 nan 0.000 0.430 28 G N 2.757 111.628 108.800 0.118 0.000 2.698 28 G HA2 0.603 4.563 3.960 -0.000 0.000 0.293 28 G HA3 0.603 4.563 3.960 -0.000 0.000 0.293 28 G C -2.154 172.772 174.900 0.044 0.000 1.437 28 G CA -0.600 44.565 45.100 0.108 0.000 0.852 28 G HN 0.669 nan 8.290 nan 0.000 0.499 29 K N -0.212 120.168 120.400 -0.034 0.000 2.527 29 K HA 0.792 5.112 4.320 -0.000 0.000 0.260 29 K C -0.532 175.859 176.600 -0.348 0.000 0.937 29 K CA -0.124 56.054 56.287 -0.182 0.000 0.826 29 K CB 2.037 34.456 32.500 -0.134 0.000 1.359 29 K HN 1.421 nan 8.250 nan 0.000 0.434 30 G N 1.374 109.708 108.800 -0.777 0.000 2.488 30 G HA2 0.515 4.475 3.960 -0.000 0.000 0.301 30 G HA3 0.515 4.475 3.960 -0.000 0.000 0.301 30 G C -1.751 172.458 174.900 -1.151 0.000 1.339 30 G CA -0.686 43.867 45.100 -0.911 0.000 0.803 30 G HN 0.637 nan 8.290 nan 0.000 0.482 31 E N -1.778 118.045 120.200 -0.628 0.000 2.430 31 E HA 0.754 5.104 4.350 -0.000 0.000 0.279 31 E C -0.342 176.274 176.600 0.028 0.000 1.003 31 E CA -0.857 55.423 56.400 -0.200 0.000 0.801 31 E CB 1.966 31.620 29.700 -0.078 0.000 1.313 31 E HN 1.559 nan 8.360 nan 0.000 0.459 32 G N 0.422 109.332 108.800 0.183 0.000 2.550 32 G HA2 0.264 4.224 3.960 -0.000 0.000 0.293 32 G HA3 0.264 4.224 3.960 -0.000 0.000 0.293 32 G C -1.702 173.483 174.900 0.475 0.000 1.402 32 G CA -0.885 44.322 45.100 0.179 0.000 0.784 32 G HN 0.399 nan 8.290 nan 0.000 0.482 33 N N 0.761 119.707 118.700 0.409 0.000 2.527 33 N HA 0.374 5.114 4.740 -0.000 0.000 0.236 33 N C -1.658 174.027 175.510 0.292 0.000 0.999 33 N CA -1.996 51.258 53.050 0.340 0.000 0.935 33 N CB 2.168 40.810 38.487 0.258 0.000 1.132 33 N HN -0.039 nan 8.380 nan 0.000 0.511 34 P HA -0.117 nan 4.420 nan 0.000 0.216 34 P C 0.620 177.626 177.300 -0.490 0.000 1.154 34 P CA 1.555 64.318 63.100 -0.562 0.000 0.865 34 P CB 0.036 31.082 31.700 -1.091 0.000 0.789 35 F N -1.174 118.808 119.950 0.052 0.000 2.615 35 F HA 0.044 4.571 4.527 0.000 0.000 0.297 35 F C 2.078 177.914 175.800 0.059 0.000 1.124 35 F CA 0.664 58.696 58.000 0.054 0.000 1.451 35 F CB -0.655 38.372 39.000 0.046 0.000 1.103 35 F HN -0.119 nan 8.300 nan 0.000 0.569 36 E N 0.046 120.373 120.200 0.211 0.000 2.452 36 E HA 0.148 4.498 4.350 -0.000 0.000 0.197 36 E C 1.779 178.439 176.600 0.100 0.000 1.022 36 E CA 0.679 57.171 56.400 0.154 0.000 0.890 36 E CB 0.012 29.811 29.700 0.165 0.000 0.918 36 E HN 0.325 nan 8.360 nan 0.000 0.496 37 G N 2.581 111.435 108.800 0.091 0.000 2.221 37 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 37 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 37 G C 0.382 175.320 174.900 0.065 0.000 1.041 37 G CA 0.933 46.063 45.100 0.050 0.000 0.807 37 G HN 0.320 nan 8.290 nan 0.000 0.502 38 T N -2.775 111.865 114.554 0.143 0.000 2.908 38 T HA 0.817 5.167 4.350 -0.000 0.000 0.290 38 T C -0.599 174.157 174.700 0.093 0.000 1.034 38 T CA 0.161 62.332 62.100 0.118 0.000 1.010 38 T CB 2.633 71.642 68.868 0.235 0.000 1.068 38 T HN 1.456 nan 8.240 nan 0.000 0.481 39 Q N 0.362 120.172 119.800 0.016 0.000 2.702 39 Q HA 0.644 4.984 4.340 -0.000 0.000 0.289 39 Q C -1.870 174.200 176.000 0.118 0.000 0.923 39 Q CA -1.038 54.732 55.803 -0.055 0.000 0.787 39 Q CB 1.985 30.445 28.738 -0.464 0.000 1.476 39 Q HN 0.857 nan 8.270 nan 0.000 0.402 40 E N 1.427 121.720 120.200 0.154 0.000 2.372 40 E HA 0.647 4.997 4.350 -0.000 0.000 0.279 40 E C -1.734 174.933 176.600 0.111 0.000 0.946 40 E CA -0.658 55.852 56.400 0.182 0.000 0.769 40 E CB 2.341 32.145 29.700 0.173 0.000 1.230 40 E HN 0.706 nan 8.360 nan 0.000 0.442 41 M N 0.190 119.868 119.600 0.130 0.000 2.644 41 M HA 0.727 5.207 4.480 -0.000 0.000 0.273 41 M C -1.881 174.460 176.300 0.068 0.000 1.253 41 M CA -0.862 54.468 55.300 0.049 0.000 0.852 41 M CB 1.640 34.355 32.600 0.192 0.000 1.708 41 M HN 0.358 nan 8.290 nan 0.000 0.471 42 K N 1.939 122.351 120.400 0.021 0.000 2.307 42 K HA 0.785 5.105 4.320 -0.000 0.000 0.263 42 K C -1.559 175.073 176.600 0.054 0.000 0.973 42 K CA -0.535 55.764 56.287 0.020 0.000 0.846 42 K CB 1.017 33.505 32.500 -0.021 0.000 1.100 42 K HN 0.586 nan 8.250 nan 0.000 0.438 43 I N 1.865 122.476 120.570 0.068 0.000 2.392 43 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 43 I C 0.148 176.303 176.117 0.064 0.000 0.985 43 I CA -0.548 60.824 61.300 0.120 0.000 1.221 43 I CB 2.045 40.178 38.000 0.223 0.000 1.366 43 I HN 0.714 nan 8.210 nan 0.000 0.467 44 E N 4.631 124.887 120.200 0.093 0.000 2.218 44 E HA 0.436 4.786 4.350 -0.000 0.000 0.263 44 E C -1.279 175.389 176.600 0.114 0.000 0.879 44 E CA -0.804 55.635 56.400 0.065 0.000 0.762 44 E CB 2.360 32.082 29.700 0.038 0.000 1.166 44 E HN 0.235 nan 8.360 nan 0.000 0.415 45 V N 5.472 125.452 119.914 0.110 0.000 2.387 45 V HA 0.045 4.165 4.120 -0.000 0.000 0.260 45 V C 1.229 177.391 176.094 0.114 0.000 1.054 45 V CA 0.245 62.636 62.300 0.151 0.000 0.967 45 V CB -0.150 31.751 31.823 0.130 0.000 1.036 45 V HN 0.691 nan 8.190 nan 0.000 0.481 46 I N 0.953 121.598 120.570 0.125 0.000 3.603 46 I HA 0.413 4.583 4.170 -0.000 0.000 0.297 46 I C 0.491 176.661 176.117 0.089 0.000 1.269 46 I CA 0.472 61.825 61.300 0.088 0.000 1.361 46 I CB 0.269 38.313 38.000 0.074 0.000 1.063 46 I HN 0.500 nan 8.210 nan 0.000 0.448 47 E N 0.831 121.107 120.200 0.125 0.000 2.343 47 E HA 0.460 4.810 4.350 -0.000 0.000 0.278 47 E C 0.021 176.724 176.600 0.172 0.000 0.910 47 E CA -0.336 56.132 56.400 0.114 0.000 0.757 47 E CB 2.051 31.799 29.700 0.080 0.000 1.218 47 E HN 0.213 nan 8.360 nan 0.000 0.435 48 G N 1.720 110.607 108.800 0.145 0.000 2.148 48 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 48 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 48 G C 0.425 175.521 174.900 0.327 0.000 0.981 48 G CA 0.028 45.263 45.100 0.225 0.000 0.670 48 G HN 0.711 nan 8.290 nan 0.000 0.528 49 G N 0.217 109.121 108.800 0.174 0.000 2.448 49 G HA2 0.697 4.657 3.960 -0.000 0.000 0.285 49 G HA3 0.697 4.657 3.960 -0.000 0.000 0.285 49 G C -1.497 173.436 174.900 0.054 0.000 1.176 49 G CA -0.545 44.609 45.100 0.090 0.000 0.852 49 G HN 0.300 nan 8.290 nan 0.000 0.530 50 P HA 0.213 nan 4.420 nan 0.000 0.279 50 P C 0.051 177.269 177.300 -0.136 0.000 1.239 50 P CA -0.412 62.658 63.100 -0.049 0.000 0.789 50 P CB 1.311 32.977 31.700 -0.057 0.000 0.933 51 L N 5.132 126.219 121.223 -0.225 0.000 2.559 51 L HA 0.016 4.356 4.340 -0.000 0.000 0.274 51 L C -0.874 175.639 176.870 -0.595 0.000 1.205 51 L CA -1.000 53.502 54.840 -0.563 0.000 0.907 51 L CB -0.216 41.336 42.059 -0.846 0.000 1.153 51 L HN 0.316 nan 8.230 nan 0.000 0.490 52 P HA 0.031 nan 4.420 nan 0.000 0.255 52 P C -0.705 176.480 177.300 -0.193 0.000 1.357 52 P CA 0.318 63.197 63.100 -0.368 0.000 0.839 52 P CB -0.213 31.271 31.700 -0.360 0.000 1.356 53 F N -2.858 116.982 119.950 -0.184 0.000 2.686 53 F HA 0.747 5.274 4.527 -0.000 0.000 0.311 53 F C -0.856 174.848 175.800 -0.161 0.000 1.128 53 F CA -2.506 55.374 58.000 -0.200 0.000 0.946 53 F CB 0.331 39.158 39.000 -0.290 0.000 1.336 53 F HN -0.197 nan 8.300 nan 0.000 0.457 54 A N 1.670 124.550 122.820 0.101 0.000 2.548 54 A HA 0.193 4.513 4.320 -0.000 0.000 0.247 54 A C 0.623 178.318 177.584 0.185 0.000 1.067 54 A CA -0.059 52.028 52.037 0.083 0.000 0.757 54 A CB -0.662 18.315 19.000 -0.039 0.000 0.996 54 A HN 1.016 nan 8.150 nan 0.000 0.504 55 F N 3.122 123.033 119.950 -0.067 0.000 2.250 55 F HA -0.226 4.301 4.527 -0.000 0.000 0.301 55 F C 2.046 177.823 175.800 -0.038 0.000 1.077 55 F CA 2.290 60.154 58.000 -0.227 0.000 1.348 55 F CB -0.286 38.184 39.000 -0.883 0.000 1.040 55 F HN 0.821 nan 8.300 nan 0.000 0.509 56 H N 0.709 119.699 119.070 -0.134 0.000 2.426 56 H HA -0.190 4.366 4.556 -0.000 0.000 0.298 56 H C 2.265 177.727 175.328 0.223 0.000 1.107 56 H CA 1.761 57.837 56.048 0.046 0.000 1.298 56 H CB -0.714 28.989 29.762 -0.098 0.000 1.377 56 H HN 0.507 nan 8.280 nan 0.000 0.519 57 I N -1.010 119.668 120.570 0.179 0.000 3.334 57 I HA -0.089 4.081 4.170 -0.000 0.000 0.282 57 I C 1.343 177.506 176.117 0.077 0.000 1.313 57 I CA 1.003 62.429 61.300 0.211 0.000 1.396 57 I CB -0.194 37.737 38.000 -0.115 0.000 1.054 57 I HN 0.076 nan 8.210 nan 0.000 0.495 58 L N -0.339 120.789 121.223 -0.159 0.000 2.664 58 L HA 0.220 4.560 4.340 -0.000 0.000 0.233 58 L C 2.278 178.992 176.870 -0.260 0.000 1.113 58 L CA -0.029 54.682 54.840 -0.216 0.000 0.896 58 L CB -0.085 41.754 42.059 -0.367 0.000 1.163 58 L HN 0.077 nan 8.230 nan 0.000 0.497 59 S N 0.483 116.025 115.700 -0.264 0.000 2.380 59 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 59 S C 1.987 176.510 174.600 -0.128 0.000 1.043 59 S CA 2.308 60.423 58.200 -0.143 0.000 1.038 59 S CB -0.335 62.874 63.200 0.016 0.000 0.872 59 S HN 0.647 nan 8.310 nan 0.000 0.456 60 T N -1.475 112.969 114.554 -0.184 0.000 3.148 60 T HA 0.228 4.578 4.350 -0.000 0.000 0.253 60 T C 1.207 175.853 174.700 -0.090 0.000 1.134 60 T CA 0.511 62.463 62.100 -0.246 0.000 1.051 60 T CB 0.048 68.688 68.868 -0.380 0.000 0.959 60 T HN 0.190 nan 8.240 nan 0.000 0.525 61 S N -0.015 115.739 115.700 0.090 0.000 2.540 61 S HA 0.271 4.741 4.470 -0.000 0.000 0.222 61 S C 1.213 175.974 174.600 0.269 0.000 1.008 61 S CA -0.627 57.770 58.200 0.328 0.000 0.939 61 S CB -0.281 63.102 63.200 0.304 0.000 0.865 61 S HN 0.618 nan 8.310 nan 0.000 0.499 67 K N 0.770 121.031 120.400 -0.231 0.000 2.515 67 K HA 0.018 4.338 4.320 -0.000 0.000 0.196 67 K C 1.480 177.829 176.600 -0.418 0.000 1.038 67 K CA 0.931 56.835 56.287 -0.638 0.000 0.967 67 K CB -0.524 30.909 32.500 -1.778 0.000 0.780 67 K HN 0.564 nan 8.250 nan 0.000 0.483 68 T N 0.615 115.170 114.554 0.003 0.000 2.995 68 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 68 T C 0.381 174.876 174.700 -0.342 0.000 1.091 68 T CA 0.644 62.729 62.100 -0.025 0.000 1.128 68 T CB -0.146 68.726 68.868 0.007 0.000 0.891 68 T HN 0.061 nan 8.240 nan 0.000 0.492 69 F N 1.919 121.817 119.950 -0.087 0.000 2.509 69 F HA 0.494 5.021 4.527 -0.000 0.000 0.344 69 F C 0.023 175.731 175.800 -0.154 0.000 1.197 69 F CA -0.937 56.995 58.000 -0.113 0.000 1.294 69 F CB -0.389 38.557 39.000 -0.090 0.000 1.643 69 F HN -0.017 nan 8.300 nan 0.000 0.596 70 I N 1.324 121.844 120.570 -0.083 0.000 2.582 70 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 70 I C -0.378 175.602 176.117 -0.229 0.000 1.066 70 I CA -1.075 60.088 61.300 -0.227 0.000 1.053 70 I CB 2.542 40.297 38.000 -0.409 0.000 1.241 70 I HN 0.106 nan 8.210 nan 0.000 0.421 71 K N 6.068 126.326 120.400 -0.238 0.000 2.263 71 K HA 0.355 4.675 4.320 -0.000 0.000 0.282 71 K C -1.498 174.965 176.600 -0.227 0.000 1.089 71 K CA -0.358 55.856 56.287 -0.121 0.000 0.907 71 K CB 0.458 32.930 32.500 -0.046 0.000 1.148 71 K HN 0.411 nan 8.250 nan 0.000 0.470 72 Y N 3.324 123.606 120.300 -0.030 0.000 2.336 72 Y HA 0.151 4.701 4.550 -0.000 0.000 0.335 72 Y C 0.653 176.515 175.900 -0.064 0.000 1.046 72 Y CA -0.506 57.547 58.100 -0.078 0.000 1.198 72 Y CB 1.203 39.603 38.460 -0.101 0.000 1.182 72 Y HN 0.323 nan 8.280 nan 0.000 0.502 73 V N -1.042 118.892 119.914 0.035 0.000 3.284 73 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 73 V C 0.526 176.616 176.094 -0.007 0.000 1.190 73 V CA -1.011 61.300 62.300 0.019 0.000 1.038 73 V CB 1.308 33.133 31.823 0.002 0.000 1.198 73 V HN 0.819 nan 8.190 nan 0.000 0.465 74 S N 0.271 115.995 115.700 0.041 0.000 3.473 74 S HA -0.163 4.307 4.470 -0.000 0.000 0.339 74 S C 1.397 176.063 174.600 0.110 0.000 1.148 74 S CA 1.676 59.940 58.200 0.106 0.000 0.969 74 S CB -1.766 61.552 63.200 0.196 0.000 0.936 74 S HN 2.763 nan 8.310 nan 0.000 0.530 75 G N -0.067 108.767 108.800 0.057 0.000 2.166 75 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 75 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 75 G C 0.096 174.991 174.900 -0.007 0.000 0.986 75 G CA 0.320 45.445 45.100 0.041 0.000 0.683 75 G HN 0.792 nan 8.290 nan 0.000 0.527 76 I N 1.641 122.165 120.570 -0.076 0.000 2.668 76 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 76 I C -1.451 174.464 176.117 -0.336 0.000 1.168 76 I CA -1.584 59.587 61.300 -0.215 0.000 1.424 76 I CB 0.553 38.327 38.000 -0.377 0.000 1.377 76 I HN -0.076 nan 8.210 nan 0.000 0.560 77 P HA -0.045 nan 4.420 nan 0.000 0.266 77 P C -0.671 176.224 177.300 -0.675 0.000 1.195 77 P CA -0.010 62.879 63.100 -0.352 0.000 0.768 77 P CB 0.428 32.000 31.700 -0.213 0.000 0.838 78 D N 2.140 122.200 120.400 -0.567 0.000 2.456 78 D HA 0.026 4.666 4.640 -0.000 0.000 0.219 78 D C 0.600 176.672 176.300 -0.381 0.000 1.126 78 D CA -0.376 53.234 54.000 -0.651 0.000 0.890 78 D CB 0.071 40.711 40.800 -0.268 0.000 1.025 78 D HN 0.331 nan 8.370 nan 0.000 0.511 79 Y N 3.842 123.750 120.300 -0.653 0.000 2.207 79 Y HA -0.231 4.319 4.550 -0.000 0.000 0.287 79 Y C 1.153 176.594 175.900 -0.766 0.000 1.156 79 Y CA 1.753 59.420 58.100 -0.721 0.000 1.182 79 Y CB -0.103 37.779 38.460 -0.963 0.000 0.979 79 Y HN 0.350 nan 8.280 nan 0.000 0.521 80 F N -0.068 119.695 119.950 -0.313 0.000 2.118 80 F HA -0.072 4.455 4.527 -0.000 0.000 0.293 80 F C 2.289 177.971 175.800 -0.197 0.000 1.102 80 F CA 1.362 59.053 58.000 -0.515 0.000 1.247 80 F CB -0.552 38.137 39.000 -0.517 0.000 1.017 80 F HN -0.237 nan 8.300 nan 0.000 0.475 81 K N 0.296 120.791 120.400 0.158 0.000 2.147 81 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 81 K C 1.940 178.646 176.600 0.177 0.000 1.049 81 K CA 1.324 57.780 56.287 0.281 0.000 0.936 81 K CB -0.361 32.233 32.500 0.155 0.000 0.722 81 K HN 0.411 nan 8.250 nan 0.000 0.446 82 Q N 0.168 119.944 119.800 -0.040 0.000 2.224 82 Q HA -0.058 4.282 4.340 -0.000 0.000 0.203 82 Q C 1.860 177.778 176.000 -0.137 0.000 0.970 82 Q CA 1.047 56.797 55.803 -0.089 0.000 0.865 82 Q CB 0.112 28.744 28.738 -0.177 0.000 0.922 82 Q HN 0.174 nan 8.270 nan 0.000 0.445 83 S N 0.154 115.690 115.700 -0.273 0.000 2.474 83 S HA -0.019 4.451 4.470 -0.000 0.000 0.235 83 S C 0.279 174.722 174.600 -0.262 0.000 0.997 83 S CA 0.464 58.465 58.200 -0.332 0.000 0.949 83 S CB -0.056 62.900 63.200 -0.407 0.000 0.766 83 S HN 0.174 nan 8.310 nan 0.000 0.517 84 F N 2.017 122.000 119.950 0.056 0.000 2.380 84 F HA 0.256 4.783 4.527 -0.000 0.000 0.325 84 F C -0.999 174.817 175.800 0.028 0.000 1.136 84 F CA -2.136 55.899 58.000 0.058 0.000 1.171 84 F CB 0.251 39.292 39.000 0.069 0.000 1.230 84 F HN -0.101 nan 8.300 nan 0.000 0.554 85 P HA -0.050 nan 4.420 nan 0.000 0.241 85 P C 0.530 177.954 177.300 0.206 0.000 1.191 85 P CA 0.918 64.189 63.100 0.284 0.000 0.771 85 P CB 0.215 32.010 31.700 0.158 0.000 0.929 86 E N 0.548 120.800 120.200 0.087 0.000 2.118 86 E HA 0.074 4.424 4.350 -0.000 0.000 0.195 86 E C 1.442 178.027 176.600 -0.024 0.000 0.992 86 E CA 1.455 57.868 56.400 0.022 0.000 0.804 86 E CB -0.812 28.879 29.700 -0.016 0.000 0.741 86 E HN 0.375 nan 8.360 nan 0.000 0.458 87 G N -0.748 107.955 108.800 -0.161 0.000 2.627 87 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.214 87 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.214 87 G C -0.397 174.405 174.900 -0.163 0.000 1.331 87 G CA -0.454 44.448 45.100 -0.329 0.000 0.891 87 G HN 0.421 nan 8.290 nan 0.000 0.539 88 F N -2.897 116.959 119.950 -0.158 0.000 2.877 88 F HA 0.901 5.428 4.527 0.000 0.000 0.319 88 F C -0.077 175.750 175.800 0.045 0.000 1.174 88 F CA -0.151 57.823 58.000 -0.043 0.000 0.903 88 F CB 1.266 40.261 39.000 -0.008 0.000 1.357 88 F HN 1.516 nan 8.300 nan 0.000 0.472 89 T N -1.564 113.208 114.554 0.363 0.000 2.883 89 T HA 0.741 5.091 4.350 -0.000 0.000 0.296 89 T C -1.778 173.171 174.700 0.415 0.000 1.117 89 T CA -0.628 61.561 62.100 0.148 0.000 1.006 89 T CB 2.403 71.276 68.868 0.009 0.000 1.191 89 T HN 1.458 nan 8.240 nan 0.000 0.508 90 W N 1.044 122.388 121.300 0.073 0.000 3.167 90 W HA 0.732 5.392 4.660 0.000 0.000 0.324 90 W C -1.471 174.988 176.519 -0.101 0.000 1.230 90 W CA -1.000 56.370 57.345 0.042 0.000 1.184 90 W CB 1.171 30.720 29.460 0.147 0.000 1.414 90 W HN 1.080 nan 8.180 nan 0.000 0.551 91 E N 2.478 122.865 120.200 0.312 0.000 2.293 91 E HA 0.787 5.137 4.350 -0.000 0.000 0.270 91 E C -1.501 175.259 176.600 0.268 0.000 0.879 91 E CA -1.129 55.412 56.400 0.234 0.000 0.756 91 E CB 3.584 33.382 29.700 0.163 0.000 1.208 91 E HN 0.580 nan 8.360 nan 0.000 0.428 92 R N 1.199 121.870 120.500 0.285 0.000 2.663 92 R HA 0.398 4.738 4.340 -0.000 0.000 0.267 92 R C -1.705 174.699 176.300 0.173 0.000 1.038 92 R CA -0.424 55.791 56.100 0.190 0.000 0.886 92 R CB 2.639 33.043 30.300 0.174 0.000 1.249 92 R HN 0.663 nan 8.270 nan 0.000 0.463 93 T N 2.046 116.683 114.554 0.139 0.000 2.881 93 T HA 0.353 4.703 4.350 -0.000 0.000 0.291 93 T C -1.119 173.691 174.700 0.184 0.000 0.990 93 T CA -0.366 61.834 62.100 0.166 0.000 0.976 93 T CB 1.732 70.675 68.868 0.125 0.000 0.970 93 T HN 0.467 nan 8.240 nan 0.000 0.438 94 T N 3.320 117.984 114.554 0.182 0.000 2.771 94 T HA 0.564 4.914 4.350 -0.000 0.000 0.281 94 T C 0.316 175.061 174.700 0.075 0.000 0.982 94 T CA -0.708 61.445 62.100 0.087 0.000 0.978 94 T CB 0.889 69.793 68.868 0.060 0.000 0.930 94 T HN 0.701 nan 8.240 nan 0.000 0.447 95 T N 1.470 116.001 114.554 -0.039 0.000 2.771 95 T HA 0.592 4.942 4.350 -0.000 0.000 0.281 95 T C -0.711 173.810 174.700 -0.298 0.000 0.982 95 T CA -0.725 61.238 62.100 -0.227 0.000 0.978 95 T CB 0.294 69.076 68.868 -0.143 0.000 0.930 95 T HN 0.366 nan 8.240 nan 0.000 0.447 96 Y N 1.865 121.982 120.300 -0.304 0.000 2.320 96 Y HA 0.257 4.807 4.550 -0.000 0.000 0.324 96 Y C 1.896 177.699 175.900 -0.161 0.000 1.190 96 Y CA -1.057 56.959 58.100 -0.141 0.000 1.215 96 Y CB 1.315 39.721 38.460 -0.091 0.000 1.221 96 Y HN 0.845 nan 8.280 nan 0.000 0.486 97 E N -0.366 119.865 120.200 0.052 0.000 2.333 97 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 97 E C 0.111 176.721 176.600 0.016 0.000 1.007 97 E CA 1.475 57.888 56.400 0.022 0.000 0.845 97 E CB -0.140 29.585 29.700 0.042 0.000 0.766 97 E HN 0.709 nan 8.360 nan 0.000 0.507 98 D N -0.595 119.827 120.400 0.036 0.000 2.388 98 D HA 0.154 4.794 4.640 -0.000 0.000 0.221 98 D C 1.214 177.483 176.300 -0.051 0.000 1.133 98 D CA 0.203 54.208 54.000 0.008 0.000 0.831 98 D CB 0.568 41.391 40.800 0.037 0.000 0.962 98 D HN 0.300 nan 8.370 nan 0.000 0.502 99 G N -0.830 107.890 108.800 -0.133 0.000 2.232 99 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.226 99 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.226 99 G C 0.672 175.319 174.900 -0.421 0.000 0.996 99 G CA -0.178 44.796 45.100 -0.211 0.000 0.626 99 G HN 0.762 nan 8.290 nan 0.000 0.509 100 G N -0.189 108.267 108.800 -0.573 0.000 2.503 100 G HA2 0.564 4.524 3.960 -0.000 0.000 0.257 100 G HA3 0.564 4.524 3.960 -0.000 0.000 0.257 100 G C -0.687 173.653 174.900 -0.934 0.000 1.214 100 G CA -0.346 44.044 45.100 -1.183 0.000 0.839 100 G HN 0.364 nan 8.290 nan 0.000 0.559 101 F N 0.610 120.212 119.950 -0.580 0.000 2.540 101 F HA 0.445 4.972 4.527 0.000 0.000 0.317 101 F C -0.205 175.632 175.800 0.061 0.000 1.104 101 F CA -0.994 56.938 58.000 -0.114 0.000 0.913 101 F CB 2.464 41.421 39.000 -0.072 0.000 1.170 101 F HN 0.164 nan 8.300 nan 0.000 0.450 102 L N 3.681 125.149 121.223 0.408 0.000 2.377 102 L HA 0.522 4.862 4.340 -0.000 0.000 0.270 102 L C -1.009 176.037 176.870 0.293 0.000 0.991 102 L CA 0.040 55.120 54.840 0.399 0.000 0.851 102 L CB 1.251 43.607 42.059 0.495 0.000 1.218 102 L HN 0.600 nan 8.230 nan 0.000 0.420 103 T N 3.898 118.590 114.554 0.231 0.000 2.829 103 T HA 0.842 5.192 4.350 -0.000 0.000 0.282 103 T C -0.164 174.635 174.700 0.165 0.000 0.990 103 T CA -0.369 61.837 62.100 0.178 0.000 1.028 103 T CB 1.750 70.687 68.868 0.114 0.000 0.951 103 T HN 0.757 nan 8.240 nan 0.000 0.460 104 A N 2.621 125.548 122.820 0.178 0.000 2.572 104 A HA 0.727 5.047 4.320 -0.000 0.000 0.295 104 A C -1.503 176.086 177.584 0.009 0.000 1.072 104 A CA -0.748 51.359 52.037 0.117 0.000 0.691 104 A CB 1.373 20.497 19.000 0.208 0.000 1.291 104 A HN 0.954 nan 8.150 nan 0.000 0.404 105 H N 0.798 119.715 119.070 -0.255 0.000 2.679 105 H HA 0.719 5.275 4.556 0.000 0.000 0.360 105 H C -0.841 174.121 175.328 -0.610 0.000 1.105 105 H CA -0.224 55.600 56.048 -0.372 0.000 1.196 105 H CB 1.499 31.143 29.762 -0.197 0.000 1.636 105 H HN 0.645 nan 8.280 nan 0.000 0.531 106 Q N 3.696 122.565 119.800 -1.553 0.000 2.379 106 Q HA 0.228 4.568 4.340 -0.000 0.000 0.278 106 Q C -1.800 173.620 176.000 -0.967 0.000 1.068 106 Q CA -0.826 54.232 55.803 -1.241 0.000 0.816 106 Q CB 2.471 30.196 28.738 -1.688 0.000 1.387 106 Q HN 0.876 nan 8.270 nan 0.000 0.413 107 D N 1.880 121.979 120.400 -0.502 0.000 2.391 107 D HA 0.411 5.051 4.640 -0.000 0.000 0.245 107 D C -1.251 174.931 176.300 -0.197 0.000 1.069 107 D CA -0.096 53.730 54.000 -0.290 0.000 0.831 107 D CB 1.660 42.391 40.800 -0.115 0.000 1.204 107 D HN 0.399 nan 8.370 nan 0.000 0.503 108 T N 2.125 116.489 114.554 -0.318 0.000 2.779 108 T HA 0.488 4.838 4.350 -0.000 0.000 0.280 108 T C -0.308 174.285 174.700 -0.179 0.000 0.987 108 T CA -0.555 61.385 62.100 -0.266 0.000 0.966 108 T CB 1.177 69.509 68.868 -0.893 0.000 0.933 108 T HN 0.435 nan 8.240 nan 0.000 0.442 109 S N 2.610 118.347 115.700 0.062 0.000 2.595 109 S HA 0.759 5.229 4.470 -0.000 0.000 0.281 109 S C -1.315 173.412 174.600 0.212 0.000 1.117 109 S CA -1.030 57.243 58.200 0.121 0.000 0.873 109 S CB 1.550 64.787 63.200 0.062 0.000 1.108 109 S HN 0.466 nan 8.310 nan 0.000 0.477 110 L N 2.066 123.429 121.223 0.234 0.000 2.283 110 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 110 L C -0.970 175.941 176.870 0.068 0.000 1.033 110 L CA -0.142 54.770 54.840 0.119 0.000 0.848 110 L CB 0.621 42.738 42.059 0.096 0.000 1.226 110 L HN 0.895 nan 8.230 nan 0.000 0.429 111 D N 4.449 124.870 120.400 0.036 0.000 2.499 111 D HA 0.564 5.204 4.640 -0.000 0.000 0.225 111 D C 0.887 177.194 176.300 0.012 0.000 1.124 111 D CA 0.891 54.907 54.000 0.025 0.000 0.938 111 D CB 0.386 41.199 40.800 0.020 0.000 1.014 111 D HN 0.844 nan 8.370 nan 0.000 0.517 112 G N 4.192 112.999 108.800 0.013 0.000 2.779 112 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.284 112 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.284 112 G C 0.602 175.500 174.900 -0.003 0.000 1.326 112 G CA 0.362 45.466 45.100 0.006 0.000 0.983 112 G HN 0.592 nan 8.290 nan 0.000 0.555 113 D N 0.278 120.676 120.400 -0.004 0.000 2.431 113 D HA 0.350 4.990 4.640 -0.000 0.000 0.213 113 D C 0.464 176.760 176.300 -0.006 0.000 1.130 113 D CA 0.677 54.673 54.000 -0.007 0.000 0.834 113 D CB -0.052 40.750 40.800 0.003 0.000 0.985 113 D HN 0.682 nan 8.370 nan 0.000 0.504 114 C N 1.085 120.380 119.300 -0.008 0.000 2.563 114 C HA 0.614 5.074 4.460 -0.000 0.000 0.314 114 C C -0.289 174.697 174.990 -0.006 0.000 1.199 114 C CA -0.785 58.233 59.018 0.001 0.000 1.564 114 C CB 0.427 28.162 27.740 -0.008 0.000 2.173 114 C HN 0.265 nan 8.230 nan 0.000 0.485 115 L N 4.967 126.197 121.223 0.013 0.000 2.371 115 L HA 0.605 4.945 4.340 -0.000 0.000 0.272 115 L C -0.387 176.410 176.870 -0.122 0.000 1.124 115 L CA -0.305 54.527 54.840 -0.013 0.000 0.816 115 L CB 1.291 43.380 42.059 0.049 0.000 1.129 115 L HN 0.401 nan 8.230 nan 0.000 0.448 116 V N 2.631 122.500 119.914 -0.075 0.000 2.483 116 V HA 0.357 4.477 4.120 -0.000 0.000 0.297 116 V C -0.984 175.156 176.094 0.077 0.000 1.027 116 V CA -0.700 61.559 62.300 -0.068 0.000 0.855 116 V CB 1.340 33.169 31.823 0.009 0.000 0.995 116 V HN 0.340 nan 8.190 nan 0.000 0.424 117 Y N 2.898 123.247 120.300 0.082 0.000 2.341 117 Y HA 0.610 5.160 4.550 -0.000 0.000 0.337 117 Y C 0.321 176.228 175.900 0.011 0.000 1.014 117 Y CA -1.859 56.260 58.100 0.032 0.000 1.111 117 Y CB 1.527 40.037 38.460 0.084 0.000 1.194 117 Y HN 0.464 nan 8.280 nan 0.000 0.462 118 K N 3.076 123.543 120.400 0.111 0.000 2.394 118 K HA 0.670 4.990 4.320 -0.000 0.000 0.260 118 K C -1.429 175.147 176.600 -0.040 0.000 0.967 118 K CA -0.661 55.650 56.287 0.041 0.000 0.855 118 K CB 2.019 34.531 32.500 0.020 0.000 1.101 118 K HN 0.375 nan 8.250 nan 0.000 0.433 119 V N 3.217 123.123 119.914 -0.012 0.000 2.540 119 V HA 0.388 4.508 4.120 -0.000 0.000 0.302 119 V C -0.530 175.545 176.094 -0.031 0.000 1.035 119 V CA -1.010 61.246 62.300 -0.072 0.000 0.873 119 V CB 1.779 33.596 31.823 -0.011 0.000 0.992 119 V HN 0.644 nan 8.190 nan 0.000 0.428 120 K N 4.939 125.313 120.400 -0.043 0.000 2.292 120 K HA 0.775 5.095 4.320 -0.000 0.000 0.257 120 K C -1.316 175.281 176.600 -0.004 0.000 0.940 120 K CA -0.506 55.769 56.287 -0.021 0.000 0.811 120 K CB 2.407 34.909 32.500 0.004 0.000 1.120 120 K HN 0.527 nan 8.250 nan 0.000 0.428 121 I N 3.869 124.434 120.570 -0.010 0.000 2.582 121 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 121 I C -1.025 175.120 176.117 0.046 0.000 1.066 121 I CA -0.895 60.439 61.300 0.057 0.000 1.053 121 I CB 1.768 39.862 38.000 0.155 0.000 1.241 121 I HN 0.362 nan 8.210 nan 0.000 0.421 122 L N 5.281 126.558 121.223 0.090 0.000 2.446 122 L HA 0.652 4.992 4.340 -0.000 0.000 0.268 122 L C -0.151 176.809 176.870 0.149 0.000 0.975 122 L CA -0.403 54.490 54.840 0.089 0.000 0.848 122 L CB 1.958 44.045 42.059 0.048 0.000 1.225 122 L HN 0.710 nan 8.230 nan 0.000 0.410 123 G N 2.066 110.976 108.800 0.183 0.000 2.482 123 G HA2 0.732 4.692 3.960 -0.000 0.000 0.317 123 G HA3 0.732 4.692 3.960 -0.000 0.000 0.317 123 G C -1.244 173.813 174.900 0.262 0.000 1.241 123 G CA -0.431 44.837 45.100 0.280 0.000 0.967 123 G HN 0.716 nan 8.290 nan 0.000 0.482 124 N N -0.767 118.091 118.700 0.264 0.000 3.046 124 N HA 0.290 5.030 4.740 -0.000 0.000 0.243 124 N C 0.095 175.644 175.510 0.065 0.000 1.452 124 N CA -0.836 52.323 53.050 0.182 0.000 0.882 124 N CB 0.843 39.395 38.487 0.109 0.000 1.425 124 N HN 0.348 nan 8.380 nan 0.000 0.517 125 N N -1.948 116.801 118.700 0.082 0.000 2.828 125 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 125 N C -1.244 174.220 175.510 -0.076 0.000 1.044 125 N CA 0.718 53.785 53.050 0.028 0.000 0.851 125 N CB -1.114 37.436 38.487 0.105 0.000 1.136 125 N HN 0.468 nan 8.380 nan 0.000 0.572 126 F N 1.863 121.817 119.950 0.007 0.000 2.504 126 F HA 0.214 4.741 4.527 -0.000 0.000 0.369 126 F C -1.414 174.370 175.800 -0.026 0.000 1.082 126 F CA -1.374 56.593 58.000 -0.055 0.000 1.216 126 F CB 0.209 39.135 39.000 -0.124 0.000 1.108 126 F HN -0.139 nan 8.300 nan 0.000 0.554 127 P HA 0.021 nan 4.420 nan 0.000 0.264 127 P C 0.028 177.378 177.300 0.083 0.000 1.193 127 P CA 0.170 63.316 63.100 0.077 0.000 0.763 127 P CB 0.903 32.633 31.700 0.049 0.000 0.810 128 A N 3.927 126.786 122.820 0.065 0.000 1.972 128 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 128 A C 1.509 179.113 177.584 0.033 0.000 1.169 128 A CA 1.869 53.937 52.037 0.052 0.000 0.635 128 A CB -0.865 18.162 19.000 0.045 0.000 0.810 128 A HN 0.638 nan 8.150 nan 0.000 0.446 129 D N -0.654 119.764 120.400 0.029 0.000 2.339 129 D HA 0.173 4.813 4.640 -0.000 0.000 0.217 129 D C 0.879 177.185 176.300 0.011 0.000 1.050 129 D CA 0.544 54.553 54.000 0.016 0.000 0.856 129 D CB -0.621 40.187 40.800 0.014 0.000 0.922 129 D HN 0.261 nan 8.370 nan 0.000 0.518 130 G N 1.255 110.067 108.800 0.020 0.000 2.599 130 G HA2 0.294 4.254 3.960 -0.000 0.000 0.264 130 G HA3 0.294 4.254 3.960 -0.000 0.000 0.264 130 G C -1.706 173.185 174.900 -0.015 0.000 1.200 130 G CA -1.112 43.996 45.100 0.013 0.000 0.896 130 G HN -0.132 nan 8.290 nan 0.000 0.536 131 P HA -0.103 nan 4.420 nan 0.000 0.218 131 P C 1.989 179.227 177.300 -0.105 0.000 1.148 131 P CA 0.474 63.528 63.100 -0.078 0.000 0.822 131 P CB 0.167 31.808 31.700 -0.099 0.000 0.784 132 V N -1.091 118.753 119.914 -0.115 0.000 2.270 132 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 132 V C 2.276 178.302 176.094 -0.115 0.000 1.043 132 V CA 1.724 63.913 62.300 -0.184 0.000 1.014 132 V CB -1.001 30.598 31.823 -0.374 0.000 0.645 132 V HN 0.081 nan 8.190 nan 0.000 0.447 133 M N -0.633 118.925 119.600 -0.071 0.000 2.319 133 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 133 M C 2.051 178.345 176.300 -0.010 0.000 1.068 133 M CA 1.262 56.555 55.300 -0.012 0.000 1.118 133 M CB -1.105 31.510 32.600 0.025 0.000 1.395 133 M HN 0.336 nan 8.290 nan 0.000 0.435 134 Q N -0.095 119.690 119.800 -0.024 0.000 2.435 134 Q HA 0.006 4.346 4.340 -0.000 0.000 0.207 134 Q C 0.259 176.235 176.000 -0.040 0.000 0.956 134 Q CA 0.091 55.877 55.803 -0.028 0.000 0.917 134 Q CB -0.341 28.380 28.738 -0.029 0.000 0.997 134 Q HN 0.485 nan 8.270 nan 0.000 0.497 135 N N 1.333 120.004 118.700 -0.049 0.000 2.738 135 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 135 N C -1.188 174.284 175.510 -0.065 0.000 1.047 135 N CA 0.704 53.722 53.050 -0.054 0.000 0.707 135 N CB -0.799 37.663 38.487 -0.042 0.000 0.937 135 N HN 0.275 nan 8.380 nan 0.000 0.545 136 K N 0.159 120.505 120.400 -0.090 0.000 2.762 136 K HA 0.305 4.625 4.320 -0.000 0.000 0.180 136 K C 0.016 176.526 176.600 -0.149 0.000 1.067 136 K CA -0.503 55.726 56.287 -0.096 0.000 0.973 136 K CB 1.110 33.567 32.500 -0.071 0.000 1.290 136 K HN 0.167 nan 8.250 nan 0.000 0.604 137 V N -2.885 116.897 119.914 -0.219 0.000 3.103 137 V HA 0.776 4.896 4.120 -0.000 0.000 0.318 137 V C 0.557 176.452 176.094 -0.331 0.000 1.114 137 V CA -0.489 61.608 62.300 -0.339 0.000 1.020 137 V CB 1.632 33.123 31.823 -0.553 0.000 1.085 137 V HN 0.394 nan 8.190 nan 0.000 0.446 138 G N 1.285 109.880 108.800 -0.342 0.000 2.651 138 G HA2 0.506 4.466 3.960 -0.000 0.000 0.226 138 G HA3 0.506 4.466 3.960 -0.000 0.000 0.226 138 G C 0.345 175.131 174.900 -0.191 0.000 1.542 138 G CA 0.202 45.172 45.100 -0.216 0.000 0.868 138 G HN 1.175 nan 8.290 nan 0.000 0.588 139 R N -2.189 118.205 120.500 -0.176 0.000 2.733 139 R HA 0.359 4.699 4.340 -0.000 0.000 0.272 139 R C -1.948 174.326 176.300 -0.042 0.000 1.029 139 R CA -1.065 55.028 56.100 -0.012 0.000 0.888 139 R CB 0.638 31.008 30.300 0.116 0.000 1.251 139 R HN 0.265 nan 8.270 nan 0.000 0.464 140 W N 1.529 122.939 121.300 0.185 0.000 2.316 140 W HA 0.286 4.945 4.660 -0.000 0.000 0.311 140 W C 0.521 177.108 176.519 0.114 0.000 1.217 140 W CA -0.291 57.139 57.345 0.141 0.000 1.199 140 W CB 1.022 30.561 29.460 0.132 0.000 1.202 140 W HN 0.296 nan 8.180 nan 0.000 0.528 141 E N 4.051 124.489 120.200 0.396 0.000 2.371 141 E HA 0.164 4.514 4.350 -0.000 0.000 0.257 141 E C -1.919 174.813 176.600 0.221 0.000 1.134 141 E CA -1.451 55.102 56.400 0.255 0.000 0.919 141 E CB 0.050 29.874 29.700 0.207 0.000 1.025 141 E HN 0.088 nan 8.360 nan 0.000 0.438 142 P HA 0.144 nan 4.420 nan 0.000 0.271 142 P C -0.405 176.933 177.300 0.064 0.000 1.218 142 P CA -0.251 62.904 63.100 0.091 0.000 0.780 142 P CB 0.682 32.419 31.700 0.061 0.000 0.901 143 G N 0.777 109.597 108.800 0.034 0.000 2.452 143 G HA2 0.524 4.484 3.960 -0.000 0.000 0.324 143 G HA3 0.524 4.484 3.960 -0.000 0.000 0.324 143 G C -1.014 173.908 174.900 0.036 0.000 1.214 143 G CA -0.414 44.695 45.100 0.014 0.000 0.947 143 G HN 0.353 nan 8.290 nan 0.000 0.478 144 T N 1.378 115.953 114.554 0.035 0.000 2.772 144 T HA 0.373 4.723 4.350 -0.000 0.000 0.288 144 T C -0.229 174.527 174.700 0.092 0.000 0.994 144 T CA -0.364 61.779 62.100 0.072 0.000 0.951 144 T CB 1.523 70.437 68.868 0.076 0.000 0.933 144 T HN 0.606 nan 8.240 nan 0.000 0.447 145 E N 3.853 124.110 120.200 0.094 0.000 2.204 145 E HA 0.485 4.835 4.350 -0.000 0.000 0.276 145 E C -0.429 176.126 176.600 -0.075 0.000 0.974 145 E CA -0.885 55.530 56.400 0.025 0.000 0.815 145 E CB 0.822 30.550 29.700 0.047 0.000 1.119 145 E HN 0.693 nan 8.360 nan 0.000 0.393 146 I N 1.115 121.593 120.570 -0.155 0.000 2.359 146 I HA 0.485 4.654 4.170 -0.000 0.000 0.294 146 I C -0.915 174.955 176.117 -0.410 0.000 0.987 146 I CA -0.995 60.026 61.300 -0.465 0.000 1.225 146 I CB 1.515 39.296 38.000 -0.364 0.000 1.366 146 I HN 0.113 nan 8.210 nan 0.000 0.466 147 V N 7.143 126.626 119.914 -0.718 0.000 2.487 147 V HA 0.579 4.699 4.120 -0.000 0.000 0.298 147 V C -0.834 174.969 176.094 -0.484 0.000 1.028 147 V CA -0.459 61.498 62.300 -0.570 0.000 0.860 147 V CB 1.343 32.795 31.823 -0.617 0.000 0.991 147 V HN 0.796 nan 8.190 nan 0.000 0.427 148 Y N 0.632 120.736 120.300 -0.326 0.000 2.609 148 Y HA 0.676 5.226 4.550 -0.000 0.000 0.336 148 Y C -0.485 175.363 175.900 -0.087 0.000 1.129 148 Y CA -1.502 56.509 58.100 -0.148 0.000 1.040 148 Y CB 1.259 39.738 38.460 0.032 0.000 1.310 148 Y HN 0.621 nan 8.280 nan 0.000 0.460 149 E N 1.543 121.782 120.200 0.066 0.000 2.338 149 E HA 0.608 4.958 4.350 -0.000 0.000 0.272 149 E C -1.509 175.120 176.600 0.050 0.000 1.029 149 E CA -0.513 55.873 56.400 -0.024 0.000 0.872 149 E CB 1.028 30.725 29.700 -0.005 0.000 1.015 149 E HN 0.615 nan 8.360 nan 0.000 0.417 150 V N 3.816 123.718 119.914 -0.021 0.000 2.891 150 V HA 0.112 4.232 4.120 -0.000 0.000 0.304 150 V C -0.760 175.332 176.094 -0.003 0.000 1.171 150 V CA -0.936 61.378 62.300 0.024 0.000 0.943 150 V CB 2.021 33.865 31.823 0.036 0.000 1.037 150 V HN 0.902 nan 8.190 nan 0.000 0.427 151 D N 2.884 123.293 120.400 0.015 0.000 2.811 151 D HA -0.206 4.434 4.640 -0.000 0.000 0.231 151 D C 1.369 177.675 176.300 0.010 0.000 1.157 151 D CA 2.061 56.068 54.000 0.011 0.000 0.716 151 D CB -1.165 39.640 40.800 0.008 0.000 1.077 151 D HN 1.728 nan 8.370 nan 0.000 0.428 152 G N -2.204 106.602 108.800 0.009 0.000 2.184 152 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 152 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 152 G C 0.552 175.464 174.900 0.019 0.000 0.975 152 G CA 1.481 46.592 45.100 0.017 0.000 0.642 152 G HN 1.244 nan 8.290 nan 0.000 0.536 153 V N -3.369 116.536 119.914 -0.016 0.000 3.184 153 V HA 0.942 5.062 4.120 -0.000 0.000 0.308 153 V C 0.145 176.119 176.094 -0.201 0.000 1.243 153 V CA -1.579 60.694 62.300 -0.044 0.000 1.058 153 V CB 1.733 33.568 31.823 0.019 0.000 1.183 153 V HN 0.361 nan 8.190 nan 0.000 0.471 154 L N 1.463 122.500 121.223 -0.310 0.000 2.329 154 L HA 0.704 5.044 4.340 -0.000 0.000 0.279 154 L C -0.055 176.687 176.870 -0.213 0.000 1.014 154 L CA -0.179 54.443 54.840 -0.364 0.000 0.814 154 L CB 1.344 43.021 42.059 -0.637 0.000 1.257 154 L HN 0.911 nan 8.230 nan 0.000 0.424 155 R N 1.558 121.830 120.500 -0.381 0.000 2.711 155 R HA 0.862 5.202 4.340 -0.000 0.000 0.284 155 R C -0.835 175.146 176.300 -0.532 0.000 0.968 155 R CA -0.599 55.220 56.100 -0.468 0.000 0.924 155 R CB 1.884 31.819 30.300 -0.609 0.000 1.162 155 R HN 0.779 nan 8.270 nan 0.000 0.465 156 G N 1.689 110.293 108.800 -0.326 0.000 2.659 156 G HA2 0.439 4.399 3.960 -0.000 0.000 0.296 156 G HA3 0.439 4.399 3.960 -0.000 0.000 0.296 156 G C -1.703 173.126 174.900 -0.118 0.000 1.369 156 G CA -0.451 44.542 45.100 -0.179 0.000 0.937 156 G HN 0.499 nan 8.290 nan 0.000 0.485 157 Q N -0.634 119.140 119.800 -0.045 0.000 2.377 157 Q HA 0.680 5.020 4.340 -0.000 0.000 0.279 157 Q C -0.956 175.021 176.000 -0.038 0.000 1.049 157 Q CA -0.954 54.838 55.803 -0.019 0.000 0.825 157 Q CB 2.755 31.561 28.738 0.112 0.000 1.401 157 Q HN 0.922 nan 8.270 nan 0.000 0.404 158 S N 0.697 116.355 115.700 -0.070 0.000 2.588 158 S HA 0.711 5.181 4.470 -0.000 0.000 0.269 158 S C -1.857 172.650 174.600 -0.156 0.000 1.157 158 S CA -0.771 57.371 58.200 -0.097 0.000 0.824 158 S CB 1.218 64.364 63.200 -0.090 0.000 1.126 158 S HN 0.324 nan 8.310 nan 0.000 0.464 159 L N 1.725 122.857 121.223 -0.152 0.000 2.325 159 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 159 L C -0.349 176.474 176.870 -0.079 0.000 1.004 159 L CA -0.390 54.356 54.840 -0.156 0.000 0.823 159 L CB 1.270 43.232 42.059 -0.162 0.000 1.236 159 L HN 0.845 nan 8.230 nan 0.000 0.415 160 M N 2.409 121.976 119.600 -0.055 0.000 2.598 160 M HA 0.795 5.275 4.480 -0.000 0.000 0.317 160 M C -0.530 175.907 176.300 0.229 0.000 1.179 160 M CA -0.732 54.589 55.300 0.035 0.000 0.936 160 M CB 2.347 34.851 32.600 -0.159 0.000 1.713 160 M HN 0.618 nan 8.290 nan 0.000 0.460 161 A N 2.632 125.667 122.820 0.359 0.000 2.335 161 A HA 0.689 5.009 4.320 -0.000 0.000 0.304 161 A C -1.531 176.293 177.584 0.400 0.000 1.118 161 A CA -0.596 51.653 52.037 0.353 0.000 0.757 161 A CB 0.968 20.107 19.000 0.232 0.000 1.188 161 A HN 0.725 nan 8.150 nan 0.000 0.460 162 L N 2.944 124.246 121.223 0.132 0.000 2.255 162 L HA 0.382 4.722 4.340 -0.000 0.000 0.289 162 L C 0.110 176.866 176.870 -0.190 0.000 1.046 162 L CA -0.062 54.581 54.840 -0.328 0.000 0.816 162 L CB 0.435 42.021 42.059 -0.788 0.000 1.197 162 L HN 0.630 nan 8.230 nan 0.000 0.427 163 K N 4.544 124.844 120.400 -0.167 0.000 2.401 163 K HA 0.320 4.640 4.320 -0.000 0.000 0.278 163 K C -0.706 175.718 176.600 -0.293 0.000 1.018 163 K CA -0.233 55.881 56.287 -0.289 0.000 0.981 163 K CB 0.462 32.852 32.500 -0.183 0.000 0.933 163 K HN 0.560 nan 8.250 nan 0.000 0.477 164 C N 3.513 122.634 119.300 -0.298 0.000 2.779 164 C HA 0.475 4.935 4.460 -0.000 0.000 0.314 164 C C -2.259 172.625 174.990 -0.177 0.000 1.231 164 C CA -1.762 57.123 59.018 -0.221 0.000 1.652 164 C CB 1.487 29.117 27.740 -0.183 0.000 2.198 164 C HN 0.729 nan 8.230 nan 0.000 0.483 165 P HA 0.203 nan 4.420 nan 0.000 0.266 165 P C 0.545 177.795 177.300 -0.084 0.000 1.193 165 P CA 1.420 64.463 63.100 -0.095 0.000 0.770 165 P CB 0.284 31.938 31.700 -0.076 0.000 0.836 166 G N 1.382 110.143 108.800 -0.065 0.000 2.132 166 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.234 166 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.234 166 G C 0.732 175.600 174.900 -0.053 0.000 0.989 166 G CA 0.289 45.360 45.100 -0.049 0.000 0.676 166 G HN 1.032 nan 8.290 nan 0.000 0.522 167 G N -0.797 107.957 108.800 -0.076 0.000 2.225 167 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.267 167 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.267 167 G C 0.331 175.167 174.900 -0.107 0.000 1.024 167 G CA 1.519 46.572 45.100 -0.079 0.000 0.784 167 G HN 1.314 nan 8.290 nan 0.000 0.507 168 R N -0.208 120.192 120.500 -0.166 0.000 2.536 168 R HA 0.580 4.920 4.340 -0.000 0.000 0.279 168 R C -0.778 175.329 176.300 -0.322 0.000 1.001 168 R CA -0.785 55.231 56.100 -0.140 0.000 1.027 168 R CB 0.672 30.924 30.300 -0.081 0.000 1.096 168 R HN 0.285 nan 8.270 nan 0.000 0.502 169 H N 4.310 123.376 119.070 -0.007 0.000 2.800 169 H HA 0.190 4.746 4.556 -0.000 0.000 0.322 169 H C -1.032 174.305 175.328 0.015 0.000 0.979 169 H CA -0.683 55.365 56.048 0.000 0.000 1.277 169 H CB 1.677 31.448 29.762 0.015 0.000 1.484 169 H HN 0.298 nan 8.280 nan 0.000 0.512 170 L N 4.816 126.089 121.223 0.084 0.000 2.268 170 L HA 0.186 4.526 4.340 -0.000 0.000 0.289 170 L C 0.591 177.566 176.870 0.175 0.000 1.064 170 L CA -0.240 54.667 54.840 0.112 0.000 0.824 170 L CB 0.435 42.540 42.059 0.077 0.000 1.202 170 L HN 0.601 nan 8.230 nan 0.000 0.433 171 T N 1.708 116.352 114.554 0.150 0.000 2.927 171 T HA 0.754 5.104 4.350 -0.000 0.000 0.281 171 T C 0.084 174.802 174.700 0.030 0.000 0.998 171 T CA -0.305 61.865 62.100 0.117 0.000 1.019 171 T CB 1.333 70.240 68.868 0.064 0.000 1.061 171 T HN 0.868 nan 8.240 nan 0.000 0.518 172 C N 0.153 119.412 119.300 -0.068 0.000 3.241 172 C HA 0.744 5.204 4.460 -0.000 0.000 0.312 172 C C -0.802 174.107 174.990 -0.135 0.000 1.350 172 C CA -1.115 57.740 59.018 -0.272 0.000 1.415 172 C CB 0.305 27.541 27.740 -0.840 0.000 1.770 172 C HN 1.261 nan 8.230 nan 0.000 0.466 173 H N 0.661 119.586 119.070 -0.240 0.000 2.646 173 H HA 0.702 5.258 4.556 0.000 0.000 0.328 173 H C -1.440 173.722 175.328 -0.276 0.000 0.998 173 H CA -0.710 55.201 56.048 -0.228 0.000 1.225 173 H CB 0.832 30.511 29.762 -0.140 0.000 1.457 173 H HN 0.623 nan 8.280 nan 0.000 0.505 174 L N 5.696 126.890 121.223 -0.049 0.000 2.292 174 L HA 0.208 4.548 4.340 -0.000 0.000 0.284 174 L C -0.083 176.608 176.870 -0.297 0.000 1.065 174 L CA -0.228 54.521 54.840 -0.153 0.000 0.806 174 L CB 0.933 42.881 42.059 -0.184 0.000 1.175 174 L HN 0.693 nan 8.230 nan 0.000 0.431 175 H N 2.336 121.344 119.070 -0.103 0.000 2.762 175 H HA 0.449 5.005 4.556 0.000 0.000 0.310 175 H C -0.782 174.464 175.328 -0.135 0.000 1.004 175 H CA -0.359 55.614 56.048 -0.125 0.000 1.267 175 H CB 1.224 30.892 29.762 -0.156 0.000 1.437 175 H HN 0.519 nan 8.280 nan 0.000 0.498 176 T N 2.199 116.676 114.554 -0.129 0.000 2.912 176 T HA 0.420 4.770 4.350 -0.000 0.000 0.288 176 T C 0.250 174.729 174.700 -0.368 0.000 1.030 176 T CA -0.626 61.295 62.100 -0.298 0.000 1.020 176 T CB 2.127 70.656 68.868 -0.564 0.000 1.056 176 T HN 0.381 nan 8.240 nan 0.000 0.480 177 T N 2.314 116.634 114.554 -0.390 0.000 2.937 177 T HA 0.490 4.840 4.350 -0.000 0.000 0.297 177 T C -1.496 173.045 174.700 -0.265 0.000 0.991 177 T CA -0.520 61.415 62.100 -0.274 0.000 0.990 177 T CB 0.409 69.225 68.868 -0.086 0.000 0.991 177 T HN 0.427 nan 8.240 nan 0.000 0.440 178 Y N 2.156 122.503 120.300 0.079 0.000 2.331 178 Y HA 0.594 5.144 4.550 0.000 0.000 0.338 178 Y C 0.787 176.820 175.900 0.222 0.000 0.992 178 Y CA -1.111 57.123 58.100 0.224 0.000 1.121 178 Y CB 1.196 39.781 38.460 0.209 0.000 1.184 178 Y HN 0.307 nan 8.280 nan 0.000 0.469 179 R N 1.693 122.466 120.500 0.454 0.000 2.388 179 R HA 0.411 4.751 4.340 -0.000 0.000 0.314 179 R C -0.401 176.097 176.300 0.330 0.000 0.959 179 R CA -0.656 55.654 56.100 0.348 0.000 0.851 179 R CB 1.871 32.303 30.300 0.220 0.000 1.168 179 R HN 0.629 nan 8.270 nan 0.000 0.472 180 S N 1.401 117.232 115.700 0.218 0.000 2.576 180 S HA 0.074 4.544 4.470 -0.000 0.000 0.276 180 S C 0.794 175.400 174.600 0.009 0.000 1.339 180 S CA -0.236 57.919 58.200 -0.075 0.000 1.039 180 S CB 0.680 63.580 63.200 -0.501 0.000 0.902 180 S HN 0.581 nan 8.310 nan 0.000 0.516 181 K N 1.528 121.920 120.400 -0.013 0.000 2.404 181 K HA 0.128 4.448 4.320 -0.000 0.000 0.194 181 K C 0.287 176.870 176.600 -0.028 0.000 1.023 181 K CA 0.163 56.448 56.287 -0.004 0.000 1.094 181 K CB 0.182 32.678 32.500 -0.007 0.000 0.841 181 K HN 0.415 nan 8.250 nan 0.000 0.523 182 K N 2.218 122.576 120.400 -0.069 0.000 2.159 182 K HA 0.215 4.535 4.320 -0.000 0.000 0.266 182 K C -2.537 174.032 176.600 -0.051 0.000 0.975 182 K CA -2.412 53.835 56.287 -0.066 0.000 0.865 182 K CB 1.098 33.536 32.500 -0.104 0.000 1.087 182 K HN -0.213 nan 8.250 nan 0.000 0.446 183 P HA -0.085 nan 4.420 nan 0.000 0.265 183 P C -0.051 177.243 177.300 -0.010 0.000 1.187 183 P CA 0.214 63.309 63.100 -0.009 0.000 0.766 183 P CB 1.013 32.710 31.700 -0.004 0.000 0.820 184 A N 3.512 126.340 122.820 0.013 0.000 1.978 184 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 184 A C 2.275 179.866 177.584 0.012 0.000 1.170 184 A CA 2.192 54.246 52.037 0.029 0.000 0.636 184 A CB -1.578 17.449 19.000 0.045 0.000 0.810 184 A HN 0.682 nan 8.150 nan 0.000 0.448 185 S N -0.059 115.644 115.700 0.006 0.000 2.399 185 S HA 0.063 4.533 4.470 -0.000 0.000 0.231 185 S C 1.723 176.319 174.600 -0.006 0.000 1.022 185 S CA 1.119 59.320 58.200 0.002 0.000 0.983 185 S CB -0.497 62.705 63.200 0.002 0.000 0.803 185 S HN 0.979 nan 8.310 nan 0.000 0.480 186 A N 0.518 123.330 122.820 -0.014 0.000 2.307 186 A HA 0.597 4.917 4.320 -0.000 0.000 0.218 186 A C 0.531 178.092 177.584 -0.039 0.000 1.228 186 A CA -0.288 51.736 52.037 -0.023 0.000 0.857 186 A CB -0.240 18.745 19.000 -0.025 0.000 0.897 186 A HN 0.505 nan 8.150 nan 0.000 0.495 187 L N -0.923 120.278 121.223 -0.037 0.000 2.333 187 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 187 L C 0.212 177.067 176.870 -0.025 0.000 1.010 187 L CA -0.739 54.069 54.840 -0.054 0.000 0.818 187 L CB 2.040 44.055 42.059 -0.073 0.000 1.306 187 L HN 0.039 nan 8.230 nan 0.000 0.430 188 K N 3.081 123.458 120.400 -0.038 0.000 2.290 188 K HA 0.317 4.637 4.320 -0.000 0.000 0.250 188 K C -0.650 175.936 176.600 -0.024 0.000 1.092 188 K CA -0.707 55.563 56.287 -0.030 0.000 1.006 188 K CB 0.481 32.955 32.500 -0.044 0.000 1.549 188 K HN 0.466 nan 8.250 nan 0.000 0.436 189 M N 5.348 124.951 119.600 0.005 0.000 2.327 189 M HA 0.062 4.542 4.480 -0.000 0.000 0.353 189 M C -1.932 174.351 176.300 -0.028 0.000 1.539 189 M CA -1.776 53.526 55.300 0.002 0.000 1.039 189 M CB -0.324 32.279 32.600 0.006 0.000 1.967 189 M HN 0.407 nan 8.290 nan 0.000 0.459 190 P HA 0.281 nan 4.420 nan 0.000 0.277 190 P C 0.128 177.464 177.300 0.061 0.000 1.240 190 P CA -0.286 62.775 63.100 -0.065 0.000 0.798 190 P CB 0.803 32.382 31.700 -0.202 0.000 0.979 191 G N 1.056 109.942 108.800 0.143 0.000 2.563 191 G HA2 0.271 4.231 3.960 -0.000 0.000 0.283 191 G HA3 0.271 4.231 3.960 -0.000 0.000 0.283 191 G C -0.924 174.206 174.900 0.383 0.000 1.309 191 G CA -0.809 44.431 45.100 0.233 0.000 1.022 191 G HN 0.470 nan 8.290 nan 0.000 0.501 192 F N 2.603 122.667 119.950 0.190 0.000 2.590 192 F HA 0.239 4.766 4.527 -0.000 0.000 0.389 192 F C 1.002 176.935 175.800 0.221 0.000 1.049 192 F CA 0.428 58.502 58.000 0.123 0.000 1.199 192 F CB 0.126 39.117 39.000 -0.014 0.000 1.058 192 F HN 0.642 nan 8.300 nan 0.000 0.556 193 H N 3.871 122.739 119.070 -0.337 0.000 2.928 193 H HA 0.440 4.996 4.556 -0.000 0.000 0.285 193 H C -1.827 173.167 175.328 -0.557 0.000 1.438 193 H CA -1.241 54.702 56.048 -0.174 0.000 1.176 193 H CB 0.693 30.423 29.762 -0.053 0.000 1.864 193 H HN 0.420 nan 8.280 nan 0.000 0.567 194 F N -0.089 119.846 119.950 -0.026 0.000 2.507 194 F HA 0.463 4.990 4.527 0.000 0.000 0.327 194 F C 0.139 175.894 175.800 -0.074 0.000 1.068 194 F CA -0.611 57.324 58.000 -0.108 0.000 0.965 194 F CB 1.984 40.977 39.000 -0.012 0.000 1.192 194 F HN 0.432 nan 8.300 nan 0.000 0.476 195 E N 1.568 121.789 120.200 0.035 0.000 2.373 195 E HA 0.182 4.532 4.350 -0.000 0.000 0.251 195 E C -1.637 174.816 176.600 -0.246 0.000 0.923 195 E CA -0.770 55.545 56.400 -0.142 0.000 0.798 195 E CB 1.310 30.921 29.700 -0.148 0.000 1.303 195 E HN 0.441 nan 8.360 nan 0.000 0.412 196 D N 2.105 122.347 120.400 -0.264 0.000 2.350 196 D HA 0.157 4.797 4.640 -0.000 0.000 0.249 196 D C -0.344 175.696 176.300 -0.433 0.000 1.119 196 D CA 0.363 54.232 54.000 -0.219 0.000 0.886 196 D CB 0.701 41.420 40.800 -0.136 0.000 1.195 196 D HN 0.395 nan 8.370 nan 0.000 0.437 197 H N 1.879 120.881 119.070 -0.114 0.000 2.906 197 H HA 0.252 4.808 4.556 0.000 0.000 0.324 197 H C -0.291 174.964 175.328 -0.123 0.000 0.973 197 H CA -0.493 55.464 56.048 -0.153 0.000 1.321 197 H CB 1.656 31.299 29.762 -0.198 0.000 1.535 197 H HN 0.193 nan 8.280 nan 0.000 0.518 198 R N 4.815 125.294 120.500 -0.034 0.000 2.239 198 R HA 0.380 4.720 4.340 -0.000 0.000 0.332 198 R C -0.804 175.471 176.300 -0.041 0.000 0.988 198 R CA -0.489 55.609 56.100 -0.005 0.000 0.859 198 R CB 0.211 30.521 30.300 0.017 0.000 1.148 198 R HN 0.514 nan 8.270 nan 0.000 0.482 199 I N 4.012 124.600 120.570 0.029 0.000 2.359 199 I HA 0.267 4.437 4.170 -0.000 0.000 0.294 199 I C -0.233 176.006 176.117 0.204 0.000 0.987 199 I CA -0.402 60.931 61.300 0.055 0.000 1.225 199 I CB 1.739 39.744 38.000 0.008 0.000 1.366 199 I HN 0.523 nan 8.210 nan 0.000 0.466 200 E N 6.885 127.226 120.200 0.235 0.000 2.278 200 E HA 0.435 4.785 4.350 -0.000 0.000 0.272 200 E C -1.051 175.705 176.600 0.259 0.000 0.890 200 E CA -0.629 55.942 56.400 0.284 0.000 0.770 200 E CB 2.856 32.757 29.700 0.335 0.000 1.212 200 E HN 0.473 nan 8.360 nan 0.000 0.415 201 I N 4.289 124.990 120.570 0.217 0.000 2.347 201 I HA 0.011 4.181 4.170 -0.000 0.000 0.294 201 I C 1.347 177.558 176.117 0.158 0.000 1.090 201 I CA -0.229 61.179 61.300 0.180 0.000 1.314 201 I CB 0.447 38.526 38.000 0.131 0.000 1.423 201 I HN 0.573 nan 8.210 nan 0.000 0.503 202 M N 3.870 123.553 119.600 0.139 0.000 2.200 202 M HA 0.037 4.517 4.480 -0.000 0.000 0.265 202 M C 0.725 177.058 176.300 0.054 0.000 1.066 202 M CA 1.359 56.710 55.300 0.085 0.000 1.127 202 M CB -0.744 31.894 32.600 0.063 0.000 1.379 202 M HN 0.562 nan 8.290 nan 0.000 0.420 203 E N -0.103 120.128 120.200 0.051 0.000 2.378 203 E HA 0.137 4.487 4.350 -0.000 0.000 0.283 203 E C -1.422 175.148 176.600 -0.050 0.000 0.979 203 E CA -0.172 56.229 56.400 0.002 0.000 0.795 203 E CB 1.857 31.538 29.700 -0.031 0.000 1.221 203 E HN 0.135 nan 8.360 nan 0.000 0.428 204 E N 4.352 124.489 120.200 -0.105 0.000 2.026 204 E HA 0.171 4.521 4.350 -0.000 0.000 0.253 204 E C 0.549 176.949 176.600 -0.335 0.000 1.056 204 E CA -0.172 56.026 56.400 -0.336 0.000 0.927 204 E CB 0.572 30.160 29.700 -0.186 0.000 1.172 204 E HN 0.415 nan 8.360 nan 0.000 0.445 205 V N 3.240 122.946 119.914 -0.347 0.000 2.282 205 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 205 V C 1.002 176.948 176.094 -0.247 0.000 1.057 205 V CA 1.869 64.024 62.300 -0.241 0.000 1.032 205 V CB -0.348 31.354 31.823 -0.203 0.000 0.645 205 V HN 0.657 nan 8.190 nan 0.000 0.447 206 E N 0.046 120.035 120.200 -0.352 0.000 2.281 206 E HA 0.231 4.581 4.350 -0.000 0.000 0.266 206 E C -0.319 176.070 176.600 -0.351 0.000 0.893 206 E CA -0.689 55.550 56.400 -0.270 0.000 0.798 206 E CB 1.031 30.617 29.700 -0.190 0.000 1.245 206 E HN 0.207 nan 8.360 nan 0.000 0.410 207 K N 3.112 123.368 120.400 -0.239 0.000 2.477 207 K HA -0.076 4.244 4.320 -0.000 0.000 0.275 207 K C 0.712 177.244 176.600 -0.114 0.000 1.054 207 K CA 1.648 57.833 56.287 -0.170 0.000 1.135 207 K CB -0.158 32.292 32.500 -0.083 0.000 0.854 207 K HN 0.875 nan 8.250 nan 0.000 0.484 208 G N 3.918 112.721 108.800 0.005 0.000 2.212 208 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 208 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 208 G C 0.475 175.394 174.900 0.031 0.000 1.002 208 G CA 1.165 46.313 45.100 0.079 0.000 0.729 208 G HN 0.801 nan 8.290 nan 0.000 0.517 209 K N -2.232 118.131 120.400 -0.062 0.000 2.585 209 K HA 0.332 4.652 4.320 -0.000 0.000 0.210 209 K C 0.257 176.800 176.600 -0.095 0.000 1.504 209 K CA 0.423 56.679 56.287 -0.051 0.000 1.029 209 K CB 1.195 33.658 32.500 -0.062 0.000 1.332 209 K HN 0.379 nan 8.250 nan 0.000 0.569 210 C N 1.164 120.284 119.300 -0.300 0.000 2.642 210 C HA 0.633 5.093 4.460 -0.000 0.000 0.344 210 C C -1.820 172.805 174.990 -0.609 0.000 1.110 210 C CA -0.557 58.285 59.018 -0.293 0.000 1.298 210 C CB 0.040 27.654 27.740 -0.210 0.000 1.827 210 C HN 0.340 nan 8.230 nan 0.000 0.467 211 Y N 2.630 122.726 120.300 -0.340 0.000 2.553 211 Y HA 0.579 5.129 4.550 -0.000 0.000 0.347 211 Y C -0.225 175.544 175.900 -0.218 0.000 1.019 211 Y CA -0.715 57.157 58.100 -0.380 0.000 1.032 211 Y CB 1.623 39.584 38.460 -0.831 0.000 1.284 211 Y HN 0.617 nan 8.280 nan 0.000 0.466 212 K N 2.452 122.866 120.400 0.024 0.000 2.339 212 K HA 0.403 4.723 4.320 -0.000 0.000 0.264 212 K C -1.298 175.375 176.600 0.121 0.000 0.986 212 K CA -0.561 55.758 56.287 0.053 0.000 0.866 212 K CB 1.137 33.650 32.500 0.022 0.000 1.103 212 K HN 0.786 nan 8.250 nan 0.000 0.441 213 Q N 3.904 123.801 119.800 0.163 0.000 2.353 213 Q HA 0.246 4.586 4.340 -0.000 0.000 0.268 213 Q C -1.868 174.276 176.000 0.239 0.000 1.045 213 Q CA -0.933 54.999 55.803 0.214 0.000 0.811 213 Q CB 1.332 30.224 28.738 0.257 0.000 1.305 213 Q HN 0.678 nan 8.270 nan 0.000 0.447 214 Y N 1.880 122.239 120.300 0.099 0.000 2.468 214 Y HA 0.585 5.135 4.550 -0.000 0.000 0.342 214 Y C -1.448 174.494 175.900 0.070 0.000 1.021 214 Y CA -0.673 57.472 58.100 0.075 0.000 1.079 214 Y CB 1.923 40.421 38.460 0.062 0.000 1.226 214 Y HN 0.745 nan 8.280 nan 0.000 0.460 215 E N 3.569 123.297 120.200 -0.787 0.000 2.321 215 E HA 0.697 5.047 4.350 -0.000 0.000 0.281 215 E C -2.053 174.061 176.600 -0.810 0.000 0.910 215 E CA -0.944 55.032 56.400 -0.707 0.000 0.770 215 E CB 1.591 31.126 29.700 -0.275 0.000 1.225 215 E HN 0.902 nan 8.360 nan 0.000 0.417 216 A N 2.546 124.990 122.820 -0.627 0.000 2.331 216 A HA 0.895 5.215 4.320 -0.000 0.000 0.320 216 A C -1.091 176.369 177.584 -0.206 0.000 1.138 216 A CA -0.089 51.762 52.037 -0.310 0.000 0.790 216 A CB 1.565 20.489 19.000 -0.127 0.000 1.206 216 A HN 0.579 nan 8.150 nan 0.000 0.470 217 A N 1.458 124.166 122.820 -0.187 0.000 2.475 217 A HA 0.803 5.123 4.320 -0.000 0.000 0.301 217 A C -1.203 176.208 177.584 -0.287 0.000 1.059 217 A CA -0.534 51.326 52.037 -0.294 0.000 0.710 217 A CB 1.663 20.458 19.000 -0.341 0.000 1.288 217 A HN 1.403 nan 8.150 nan 0.000 0.408 218 V N 0.624 120.329 119.914 -0.349 0.000 2.733 218 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 218 V C 0.442 176.323 176.094 -0.356 0.000 1.084 218 V CA -0.211 61.906 62.300 -0.305 0.000 0.905 218 V CB 2.114 33.832 31.823 -0.174 0.000 1.010 218 V HN 1.357 nan 8.190 nan 0.000 0.424 219 G N 4.122 112.629 108.800 -0.489 0.000 2.329 219 G HA2 0.738 4.698 3.960 -0.000 0.000 0.309 219 G HA3 0.738 4.698 3.960 -0.000 0.000 0.309 219 G C -0.386 174.429 174.900 -0.142 0.000 1.110 219 G CA -0.447 44.431 45.100 -0.370 0.000 0.923 219 G HN 0.891 nan 8.290 nan 0.000 0.430 220 R N 1.084 121.570 120.500 -0.023 0.000 2.844 220 R HA 0.592 4.932 4.340 -0.000 0.000 0.264 220 R C -1.401 174.928 176.300 0.048 0.000 1.077 220 R CA -1.111 54.945 56.100 -0.074 0.000 0.953 220 R CB 1.155 31.452 30.300 -0.005 0.000 1.272 220 R HN 0.406 nan 8.270 nan 0.000 0.447 221 Y N -0.934 119.527 120.300 0.268 0.000 2.596 221 Y HA 0.418 4.968 4.550 -0.000 0.000 0.326 221 Y C 0.244 176.279 175.900 0.225 0.000 1.167 221 Y CA -1.209 57.108 58.100 0.362 0.000 1.246 221 Y CB 1.724 40.334 38.460 0.250 0.000 1.347 221 Y HN 0.569 nan 8.280 nan 0.000 0.515 222 C N 2.955 122.493 119.300 0.396 0.000 2.485 222 C HA 0.063 4.523 4.460 -0.000 0.000 0.408 222 C C 1.045 176.086 174.990 0.086 0.000 1.034 222 C CA -0.765 58.280 59.018 0.046 0.000 1.267 222 C CB -2.702 25.047 27.740 0.015 0.000 1.703 222 C HN 0.947 nan 8.230 nan 0.000 0.530 223 D N 2.791 123.234 120.400 0.073 0.000 2.269 223 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 223 D C 1.831 178.147 176.300 0.027 0.000 0.963 223 D CA 1.188 55.229 54.000 0.069 0.000 0.864 223 D CB 0.022 40.862 40.800 0.068 0.000 0.936 223 D HN 0.541 nan 8.370 nan 0.000 0.505 224 A N 0.514 123.331 122.820 -0.005 0.000 1.930 224 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 224 A C 1.652 179.232 177.584 -0.005 0.000 1.175 224 A CA 1.016 53.045 52.037 -0.013 0.000 0.627 224 A CB -0.527 18.451 19.000 -0.037 0.000 0.815 224 A HN 0.396 nan 8.150 nan 0.000 0.443 225 A N 1.484 124.302 122.820 -0.002 0.000 2.253 225 A HA 0.582 4.902 4.320 -0.000 0.000 0.316 225 A C -2.309 175.287 177.584 0.019 0.000 1.327 225 A CA -1.590 50.450 52.037 0.006 0.000 0.917 225 A CB -0.005 18.997 19.000 0.004 0.000 1.162 225 A HN 0.322 nan 8.150 nan 0.000 0.535 226 P HA 0.132 nan 4.420 nan 0.000 0.271 226 P C -0.035 177.269 177.300 0.006 0.000 1.216 226 P CA 0.150 63.256 63.100 0.010 0.000 0.771 226 P CB 1.239 32.941 31.700 0.002 0.000 0.864 227 S N 1.791 117.490 115.700 -0.001 0.000 2.585 227 S HA 0.233 4.703 4.470 -0.000 0.000 0.277 227 S C 0.851 175.410 174.600 -0.069 0.000 1.241 227 S CA -0.641 57.544 58.200 -0.025 0.000 1.041 227 S CB 0.746 63.930 63.200 -0.026 0.000 0.987 227 S HN 0.386 nan 8.310 nan 0.000 0.512 228 K N 2.637 122.978 120.400 -0.099 0.000 2.354 228 K HA 0.327 4.647 4.320 -0.000 0.000 0.194 228 K C 0.425 176.926 176.600 -0.165 0.000 1.038 228 K CA 0.273 56.499 56.287 -0.101 0.000 1.052 228 K CB 0.102 32.561 32.500 -0.068 0.000 0.861 228 K HN 0.579 nan 8.250 nan 0.000 0.535 229 L N -0.160 120.873 121.223 -0.317 0.000 2.910 229 L HA 0.279 4.619 4.340 -0.000 0.000 0.252 229 L C 0.612 177.204 176.870 -0.464 0.000 1.195 229 L CA -0.194 54.383 54.840 -0.439 0.000 1.003 229 L CB 0.818 42.484 42.059 -0.656 0.000 1.328 229 L HN 0.212 nan 8.230 nan 0.000 0.540 230 G N -0.001 108.626 108.800 -0.289 0.000 2.198 230 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 230 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 230 G C 0.155 174.999 174.900 -0.093 0.000 1.025 230 G CA -0.023 44.984 45.100 -0.155 0.000 0.769 230 G HN 0.409 nan 8.290 nan 0.000 0.507 231 H N 0.100 119.138 119.070 -0.052 0.000 2.615 231 H HA 0.273 4.829 4.556 0.000 0.000 0.363 231 H C 1.241 176.502 175.328 -0.111 0.000 1.148 231 H CA -0.223 55.779 56.048 -0.076 0.000 1.401 231 H CB 0.368 30.093 29.762 -0.061 0.000 1.461 231 H HN 0.483 nan 8.280 nan 0.000 0.588 232 N N 0.000 118.658 118.700 -0.070 0.000 1.763 232 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 232 N CA 0.000 52.847 53.050 -0.338 0.000 0.885 232 N CB 0.000 37.936 38.487 -0.918 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667