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 3ngf_1_B DATA FIRST_RESID -1 DATA SEQUENCE HHMPRFAANL STMFNEVPFL ERFRLAAEAG FGGVEFLFPY DFDADVIARE DATA SEQUENCE LKQHNLTQVL FNMPPGDWAA GERGMAAISG REQEFRDNVD IALHYALALD DATA SEQUENCE CRTLHAMSGI TEGLDRKACE ETFIENFRYA ADKLAPHGIT VLVEPLNTRN DATA SEQUENCE MPGYFIVHQL EAVGLVKRVN RPNVAVQLDL YHAQIMDGDL TRLIEKMNGA DATA SEQUENCE FSHVQIASVP DRHEPDEGEL NYPYLFSVLE SVGYRGWVGC EYNPRGKTES DATA SEQUENCE GLAWFAPYRD 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.371 175.328 0.071 0.000 0.993 -1 H CA 0.000 56.086 56.048 0.064 0.000 1.023 -1 H CB 0.000 29.781 29.762 0.032 0.000 1.292 0 H N 2.003 121.130 119.070 0.095 0.000 2.928 0 H HA 0.320 4.874 4.556 -0.003 0.000 0.338 0 H C -0.100 175.211 175.328 -0.029 0.000 1.047 0 H CA 0.813 56.844 56.048 -0.029 0.000 1.435 0 H CB 0.618 30.381 29.762 0.001 0.000 1.428 0 H HN 0.325 nan 8.280 nan 0.000 0.590 1 M N 5.535 124.941 119.600 -0.323 0.000 2.662 1 M HA 0.364 4.842 4.480 -0.003 0.000 0.310 1 M C -2.319 173.885 176.300 -0.159 0.000 1.204 1 M CA -2.173 53.090 55.300 -0.062 0.000 0.891 1 M CB 2.144 34.769 32.600 0.042 0.000 1.732 1 M HN 0.517 nan 8.290 nan 0.000 0.467 2 P HA 0.182 nan 4.420 nan 0.000 0.272 2 P C -1.492 175.480 177.300 -0.547 0.000 1.223 2 P CA -0.361 62.506 63.100 -0.389 0.000 0.784 2 P CB 0.279 31.546 31.700 -0.722 0.000 0.923 3 R N 1.522 121.683 120.500 -0.565 0.000 2.338 3 R HA 0.632 4.970 4.340 -0.003 0.000 0.317 3 R C -1.076 175.073 176.300 -0.252 0.000 0.968 3 R CA -0.560 55.284 56.100 -0.426 0.000 0.849 3 R CB 0.539 30.403 30.300 -0.727 0.000 1.128 3 R HN 0.200 nan 8.270 nan 0.000 0.448 4 F N 1.370 121.549 119.950 0.382 0.000 2.450 4 F HA 0.602 5.127 4.527 -0.003 0.000 0.332 4 F C 0.288 176.529 175.800 0.735 0.000 1.093 4 F CA -0.843 57.475 58.000 0.530 0.000 1.003 4 F CB 2.210 41.505 39.000 0.491 0.000 1.151 4 F HN 0.714 nan 8.300 nan 0.000 0.474 5 A N 1.957 125.180 122.820 0.671 0.000 2.318 5 A HA 0.811 5.130 4.320 -0.003 0.000 0.324 5 A C -0.570 176.997 177.584 -0.029 0.000 1.170 5 A CA -0.737 51.459 52.037 0.266 0.000 0.810 5 A CB 0.606 19.624 19.000 0.029 0.000 1.198 5 A HN 0.911 nan 8.150 nan 0.000 0.484 6 A N 2.701 125.239 122.820 -0.471 0.000 2.401 6 A HA 0.433 4.751 4.320 -0.003 0.000 0.259 6 A C 0.329 177.692 177.584 -0.368 0.000 1.103 6 A CA -0.456 51.118 52.037 -0.771 0.000 0.789 6 A CB -0.007 18.344 19.000 -1.082 0.000 1.035 6 A HN 0.803 nan 8.150 nan 0.000 0.491 7 N N 2.937 121.453 118.700 -0.308 0.000 2.415 7 N HA 0.182 4.920 4.740 -0.003 0.000 0.246 7 N C 0.424 175.848 175.510 -0.144 0.000 1.078 7 N CA -0.171 52.767 53.050 -0.186 0.000 0.942 7 N CB 0.645 39.031 38.487 -0.167 0.000 1.140 7 N HN 0.640 nan 8.380 nan 0.000 0.501 8 L N 1.924 123.113 121.223 -0.057 0.000 2.599 8 L HA 0.025 4.363 4.340 -0.003 0.000 0.230 8 L C 1.823 178.735 176.870 0.071 0.000 1.141 8 L CA 0.156 54.968 54.840 -0.046 0.000 0.877 8 L CB -0.043 41.855 42.059 -0.267 0.000 1.009 8 L HN 0.417 nan 8.230 nan 0.000 0.447 9 S N -0.350 115.390 115.700 0.067 0.000 2.377 9 S HA -0.106 4.362 4.470 -0.003 0.000 0.223 9 S C 2.089 176.675 174.600 -0.023 0.000 1.030 9 S CA 1.741 59.953 58.200 0.019 0.000 0.970 9 S CB -0.004 63.181 63.200 -0.026 0.000 0.830 9 S HN 0.621 nan 8.310 nan 0.000 0.473 10 T N -1.007 113.501 114.554 -0.076 0.000 3.023 10 T HA 0.374 4.722 4.350 -0.003 0.000 0.249 10 T C 0.582 175.179 174.700 -0.172 0.000 1.050 10 T CA 0.024 62.057 62.100 -0.111 0.000 1.088 10 T CB -0.075 68.706 68.868 -0.145 0.000 0.946 10 T HN 0.108 nan 8.240 nan 0.000 0.480 11 M N 0.377 119.837 119.600 -0.235 0.000 2.528 11 M HA 0.492 4.970 4.480 -0.003 0.000 0.318 11 M C -0.579 175.626 176.300 -0.158 0.000 1.195 11 M CA -0.821 54.260 55.300 -0.364 0.000 1.000 11 M CB 0.691 32.922 32.600 -0.614 0.000 1.615 11 M HN 0.079 nan 8.290 nan 0.000 0.469 12 F N -0.590 119.282 119.950 -0.130 0.000 3.084 12 F HA -0.297 4.228 4.527 -0.003 0.000 0.286 12 F C 0.769 176.523 175.800 -0.076 0.000 0.855 12 F CA 0.432 58.369 58.000 -0.106 0.000 1.091 12 F CB -2.289 36.614 39.000 -0.163 0.000 1.177 12 F HN 0.727 nan 8.300 nan 0.000 0.542 13 N N 0.142 118.868 118.700 0.043 0.000 2.571 13 N HA -0.095 4.643 4.740 -0.003 0.000 0.189 13 N C 1.270 176.809 175.510 0.048 0.000 1.154 13 N CA 0.487 53.564 53.050 0.044 0.000 0.907 13 N CB -0.051 38.449 38.487 0.021 0.000 0.977 13 N HN 0.494 nan 8.380 nan 0.000 0.449 14 E N 0.279 120.512 120.200 0.054 0.000 2.265 14 E HA -0.080 4.268 4.350 -0.003 0.000 0.196 14 E C 0.700 177.332 176.600 0.054 0.000 0.996 14 E CA 0.533 56.964 56.400 0.052 0.000 0.832 14 E CB 0.180 29.915 29.700 0.059 0.000 0.756 14 E HN 0.244 nan 8.360 nan 0.000 0.491 15 V N -3.669 116.282 119.914 0.060 0.000 3.074 15 V HA 0.598 4.716 4.120 -0.003 0.000 0.314 15 V C -2.767 173.355 176.094 0.048 0.000 1.117 15 V CA -3.123 59.202 62.300 0.042 0.000 1.014 15 V CB 1.922 33.756 31.823 0.019 0.000 1.057 15 V HN -0.269 nan 8.190 nan 0.000 0.438 16 P HA 0.213 nan 4.420 nan 0.000 0.272 16 P C 0.402 177.751 177.300 0.083 0.000 1.240 16 P CA -0.154 63.001 63.100 0.092 0.000 0.791 16 P CB 0.292 32.051 31.700 0.099 0.000 0.978 17 F N 1.479 121.404 119.950 -0.042 0.000 2.063 17 F HA -0.232 4.293 4.527 -0.003 0.000 0.298 17 F C 1.757 177.461 175.800 -0.160 0.000 1.109 17 F CA 1.834 59.736 58.000 -0.164 0.000 1.212 17 F CB -0.858 37.992 39.000 -0.250 0.000 0.973 17 F HN 0.125 nan 8.300 nan 0.000 0.480 18 L N -0.142 120.962 121.223 -0.199 0.000 2.201 18 L HA -0.179 4.159 4.340 -0.003 0.000 0.212 18 L C 2.329 179.138 176.870 -0.102 0.000 1.105 18 L CA 1.599 56.307 54.840 -0.219 0.000 0.775 18 L CB -0.723 41.271 42.059 -0.109 0.000 0.913 18 L HN 0.285 nan 8.230 nan 0.000 0.440 19 E N 0.364 120.497 120.200 -0.112 0.000 2.427 19 E HA -0.137 4.212 4.350 -0.003 0.000 0.196 19 E C 2.117 178.577 176.600 -0.233 0.000 1.028 19 E CA 0.242 56.567 56.400 -0.125 0.000 0.864 19 E CB 0.244 29.899 29.700 -0.075 0.000 0.813 19 E HN 0.399 nan 8.360 nan 0.000 0.514 20 R N -0.675 119.627 120.500 -0.330 0.000 2.189 20 R HA -0.055 4.283 4.340 -0.003 0.000 0.218 20 R C 1.724 177.612 176.300 -0.687 0.000 1.074 20 R CA 0.817 56.612 56.100 -0.508 0.000 0.991 20 R CB -0.112 29.903 30.300 -0.474 0.000 0.883 20 R HN 0.205 nan 8.270 nan 0.000 0.457 21 F N 0.707 120.326 119.950 -0.552 0.000 2.075 21 F HA -0.152 4.373 4.527 -0.003 0.000 0.297 21 F C 2.736 178.169 175.800 -0.612 0.000 1.113 21 F CA 1.309 59.017 58.000 -0.487 0.000 1.218 21 F CB -0.303 38.488 39.000 -0.348 0.000 0.984 21 F HN -0.085 nan 8.300 nan 0.000 0.472 22 R N 0.868 120.964 120.500 -0.673 0.000 2.083 22 R HA -0.174 4.164 4.340 -0.003 0.000 0.237 22 R C 2.172 178.202 176.300 -0.450 0.000 1.137 22 R CA 1.552 57.187 56.100 -0.776 0.000 0.951 22 R CB -0.566 29.358 30.300 -0.626 0.000 0.851 22 R HN 0.318 nan 8.270 nan 0.000 0.434 23 L N 0.115 121.032 121.223 -0.511 0.000 2.083 23 L HA -0.155 4.183 4.340 -0.003 0.000 0.209 23 L C 2.725 179.144 176.870 -0.752 0.000 1.083 23 L CA 1.349 55.841 54.840 -0.580 0.000 0.752 23 L CB -0.684 40.963 42.059 -0.686 0.000 0.899 23 L HN 0.365 nan 8.230 nan 0.000 0.433 24 A N 0.147 122.402 122.820 -0.942 0.000 1.902 24 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 24 A C 2.550 180.149 177.584 0.026 0.000 1.181 24 A CA 1.718 53.457 52.037 -0.496 0.000 0.623 24 A CB -0.621 18.100 19.000 -0.465 0.000 0.818 24 A HN 0.399 nan 8.150 nan 0.000 0.443 25 A N -0.176 122.606 122.820 -0.063 0.000 1.898 25 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 25 A C 1.897 179.522 177.584 0.067 0.000 1.181 25 A CA 1.583 53.657 52.037 0.061 0.000 0.620 25 A CB -0.527 18.505 19.000 0.054 0.000 0.819 25 A HN 0.629 nan 8.150 nan 0.000 0.442 26 E N -0.295 119.905 120.200 0.001 0.000 2.204 26 E HA -0.044 4.304 4.350 -0.003 0.000 0.194 26 E C 1.947 178.592 176.600 0.076 0.000 0.989 26 E CA 0.714 57.130 56.400 0.026 0.000 0.824 26 E CB -0.212 29.482 29.700 -0.010 0.000 0.756 26 E HN 0.612 nan 8.360 nan 0.000 0.477 27 A N 0.292 123.200 122.820 0.147 0.000 2.235 27 A HA 0.191 4.509 4.320 -0.003 0.000 0.208 27 A C 1.717 179.413 177.584 0.186 0.000 1.172 27 A CA 0.900 53.080 52.037 0.238 0.000 0.786 27 A CB -0.242 19.058 19.000 0.500 0.000 0.804 27 A HN 0.338 nan 8.150 nan 0.000 0.479 28 G N -2.203 106.690 108.800 0.155 0.000 2.144 28 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.218 28 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.218 28 G C -0.070 174.932 174.900 0.169 0.000 0.988 28 G CA -0.088 45.069 45.100 0.094 0.000 0.659 28 G HN 0.298 nan 8.290 nan 0.000 0.522 29 F N 0.715 120.859 119.950 0.323 0.000 2.443 29 F HA 0.519 5.044 4.527 -0.003 0.000 0.353 29 F C 1.656 177.595 175.800 0.231 0.000 1.101 29 F CA 0.880 59.057 58.000 0.295 0.000 1.226 29 F CB 1.629 40.702 39.000 0.121 0.000 1.140 29 F HN 0.009 nan 8.300 nan 0.000 0.557 30 G N 1.460 110.549 108.800 0.482 0.000 3.020 30 G HA2 0.415 4.373 3.960 -0.003 0.000 0.217 30 G HA3 0.415 4.373 3.960 -0.003 0.000 0.217 30 G C 0.330 175.413 174.900 0.305 0.000 1.144 30 G CA 0.272 45.603 45.100 0.385 0.000 0.760 30 G HN 0.936 nan 8.290 nan 0.000 0.548 31 G N -0.565 108.362 108.800 0.211 0.000 2.612 31 G HA2 0.638 4.596 3.960 -0.003 0.000 0.298 31 G HA3 0.638 4.596 3.960 -0.003 0.000 0.298 31 G C -1.298 173.479 174.900 -0.205 0.000 1.336 31 G CA -0.142 44.763 45.100 -0.325 0.000 0.953 31 G HN 0.807 nan 8.290 nan 0.000 0.482 32 V N -1.459 118.279 119.914 -0.293 0.000 3.078 32 V HA 0.976 5.094 4.120 -0.003 0.000 0.311 32 V C -0.684 175.217 176.094 -0.322 0.000 1.138 32 V CA -1.023 61.124 62.300 -0.255 0.000 1.007 32 V CB 1.696 33.395 31.823 -0.206 0.000 1.045 32 V HN 1.141 nan 8.190 nan 0.000 0.432 33 E N 2.128 122.154 120.200 -0.290 0.000 2.416 33 E HA 0.868 5.216 4.350 -0.003 0.000 0.273 33 E C -1.536 174.899 176.600 -0.275 0.000 0.935 33 E CA -0.848 55.319 56.400 -0.387 0.000 0.784 33 E CB 2.906 32.467 29.700 -0.233 0.000 1.301 33 E HN 1.054 nan 8.360 nan 0.000 0.454 34 F N -1.681 118.235 119.950 -0.056 0.000 2.817 34 F HA 0.400 4.926 4.527 -0.003 0.000 0.317 34 F C -0.626 175.072 175.800 -0.171 0.000 1.168 34 F CA -1.226 56.719 58.000 -0.092 0.000 0.911 34 F CB -0.216 38.784 39.000 -0.001 0.000 1.337 34 F HN 0.324 nan 8.300 nan 0.000 0.464 35 L N 0.297 121.498 121.223 -0.037 0.000 2.022 35 L HA 0.237 4.575 4.340 -0.003 0.000 0.204 35 L C -0.104 176.370 176.870 -0.660 0.000 1.076 35 L CA 1.496 55.988 54.840 -0.580 0.000 0.749 35 L CB -0.654 40.826 42.059 -0.964 0.000 0.903 35 L HN 0.517 nan 8.230 nan 0.000 0.439 36 F N -0.434 119.518 119.950 0.003 0.000 2.536 36 F HA 0.405 4.930 4.527 -0.003 0.000 0.322 36 F C -1.734 173.782 175.800 -0.473 0.000 1.144 36 F CA -1.961 55.917 58.000 -0.204 0.000 0.924 36 F CB 0.989 39.893 39.000 -0.160 0.000 1.181 36 F HN -0.085 nan 8.300 nan 0.000 0.438 37 P HA 0.023 nan 4.420 nan 0.000 0.261 37 P C 0.676 177.645 177.300 -0.552 0.000 1.268 37 P CA 0.559 63.282 63.100 -0.628 0.000 0.833 37 P CB 0.056 31.338 31.700 -0.697 0.000 1.231 38 Y N 0.576 120.709 120.300 -0.277 0.000 2.509 38 Y HA -0.032 4.516 4.550 -0.003 0.000 0.293 38 Y C 1.631 177.466 175.900 -0.107 0.000 1.133 38 Y CA 0.705 58.624 58.100 -0.301 0.000 1.283 38 Y CB -1.041 37.264 38.460 -0.259 0.000 1.001 38 Y HN -0.042 nan 8.280 nan 0.000 0.555 39 D N -0.746 119.609 120.400 -0.076 0.000 2.328 39 D HA 0.093 4.731 4.640 -0.003 0.000 0.226 39 D C -0.628 175.348 176.300 -0.541 0.000 1.066 39 D CA 0.454 54.272 54.000 -0.302 0.000 0.861 39 D CB -0.184 40.335 40.800 -0.469 0.000 0.912 39 D HN 0.119 nan 8.370 nan 0.000 0.521 40 F N 0.050 120.011 119.950 0.018 0.000 2.588 40 F HA 0.187 4.712 4.527 -0.003 0.000 0.314 40 F C 0.446 176.344 175.800 0.164 0.000 1.069 40 F CA -1.568 56.472 58.000 0.068 0.000 0.931 40 F CB 1.280 40.314 39.000 0.057 0.000 1.260 40 F HN -0.388 nan 8.300 nan 0.000 0.465 41 D N 1.598 122.161 120.400 0.271 0.000 2.450 41 D HA 0.187 4.825 4.640 -0.003 0.000 0.247 41 D C 0.994 177.350 176.300 0.094 0.000 1.162 41 D CA 0.413 54.504 54.000 0.152 0.000 0.879 41 D CB 1.550 42.401 40.800 0.085 0.000 1.163 41 D HN 0.646 nan 8.370 nan 0.000 0.472 42 A N 4.460 127.222 122.820 -0.095 0.000 1.917 42 A HA -0.254 4.064 4.320 -0.003 0.000 0.219 42 A C 1.776 179.265 177.584 -0.158 0.000 1.182 42 A CA 1.800 53.666 52.037 -0.285 0.000 0.633 42 A CB -0.402 18.141 19.000 -0.761 0.000 0.819 42 A HN 0.670 nan 8.150 nan 0.000 0.448 43 D N -0.515 119.816 120.400 -0.115 0.000 2.149 43 D HA -0.100 4.538 4.640 -0.003 0.000 0.198 43 D C 1.985 178.233 176.300 -0.087 0.000 0.990 43 D CA 1.362 55.308 54.000 -0.090 0.000 0.839 43 D CB -0.359 40.407 40.800 -0.057 0.000 0.948 43 D HN 0.256 nan 8.370 nan 0.000 0.460 44 V N 0.882 120.760 119.914 -0.061 0.000 2.323 44 V HA -0.170 3.948 4.120 -0.003 0.000 0.244 44 V C 2.471 178.456 176.094 -0.182 0.000 1.041 44 V CA 0.983 63.233 62.300 -0.083 0.000 1.025 44 V CB -0.298 31.519 31.823 -0.010 0.000 0.656 44 V HN 0.202 nan 8.190 nan 0.000 0.451 45 I N 0.654 121.125 120.570 -0.165 0.000 2.226 45 I HA -0.245 3.924 4.170 -0.003 0.000 0.245 45 I C 2.712 178.673 176.117 -0.260 0.000 1.100 45 I CA 1.478 62.609 61.300 -0.282 0.000 1.374 45 I CB -0.695 37.259 38.000 -0.076 0.000 1.057 45 I HN 0.300 nan 8.210 nan 0.000 0.413 46 A N 1.032 123.757 122.820 -0.158 0.000 1.908 46 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 46 A C 2.423 179.914 177.584 -0.155 0.000 1.181 46 A CA 1.597 53.556 52.037 -0.131 0.000 0.627 46 A CB -0.602 18.332 19.000 -0.109 0.000 0.818 46 A HN 0.331 nan 8.150 nan 0.000 0.445 47 R N -0.678 119.719 120.500 -0.171 0.000 2.115 47 R HA -0.084 4.254 4.340 -0.003 0.000 0.230 47 R C 2.027 178.185 176.300 -0.236 0.000 1.111 47 R CA 1.138 57.133 56.100 -0.175 0.000 0.976 47 R CB -0.213 29.999 30.300 -0.147 0.000 0.870 47 R HN 0.547 nan 8.270 nan 0.000 0.445 48 E N 0.953 120.948 120.200 -0.341 0.000 2.051 48 E HA -0.187 4.161 4.350 -0.003 0.000 0.192 48 E C 2.149 178.607 176.600 -0.237 0.000 0.991 48 E CA 1.112 57.257 56.400 -0.426 0.000 0.799 48 E CB -0.204 28.785 29.700 -1.185 0.000 0.748 48 E HN 0.337 nan 8.360 nan 0.000 0.449 49 L N 0.745 121.835 121.223 -0.222 0.000 2.046 49 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 49 L C 2.731 179.578 176.870 -0.038 0.000 1.077 49 L CA 1.356 56.172 54.840 -0.041 0.000 0.747 49 L CB -0.406 41.642 42.059 -0.019 0.000 0.896 49 L HN 0.076 nan 8.230 nan 0.000 0.432 50 K N 0.105 120.450 120.400 -0.092 0.000 2.025 50 K HA -0.239 4.079 4.320 -0.003 0.000 0.207 50 K C 2.239 178.762 176.600 -0.129 0.000 1.049 50 K CA 1.451 57.686 56.287 -0.086 0.000 0.933 50 K CB -0.042 32.404 32.500 -0.091 0.000 0.714 50 K HN 0.212 nan 8.250 nan 0.000 0.438 51 Q N -0.580 119.077 119.800 -0.237 0.000 2.167 51 Q HA -0.158 4.180 4.340 -0.003 0.000 0.202 51 Q C 0.867 176.584 176.000 -0.472 0.000 0.970 51 Q CA 1.287 56.853 55.803 -0.395 0.000 0.855 51 Q CB 0.177 28.577 28.738 -0.564 0.000 0.911 51 Q HN 0.481 nan 8.270 nan 0.000 0.438 52 H N -0.475 118.574 119.070 -0.035 0.000 2.520 52 H HA 0.121 4.675 4.556 -0.003 0.000 0.284 52 H C -0.026 175.315 175.328 0.021 0.000 1.037 52 H CA 0.140 56.184 56.048 -0.005 0.000 1.168 52 H CB 0.161 29.926 29.762 0.005 0.000 1.497 52 H HN 0.290 nan 8.280 nan 0.000 0.547 53 N N 1.124 119.866 118.700 0.069 0.000 2.696 53 N HA -0.188 4.550 4.740 -0.003 0.000 0.256 53 N C -1.223 174.351 175.510 0.107 0.000 1.031 53 N CA 0.261 53.354 53.050 0.072 0.000 0.730 53 N CB -1.480 37.047 38.487 0.068 0.000 0.894 53 N HN 0.374 nan 8.380 nan 0.000 0.544 54 L N 0.190 121.474 121.223 0.103 0.000 2.362 54 L HA 0.476 4.814 4.340 -0.003 0.000 0.271 54 L C 0.494 177.397 176.870 0.055 0.000 1.002 54 L CA -0.847 54.054 54.840 0.103 0.000 0.818 54 L CB 2.044 44.185 42.059 0.136 0.000 1.298 54 L HN 0.004 nan 8.230 nan 0.000 0.420 55 T N 1.223 115.780 114.554 0.006 0.000 2.806 55 T HA 0.181 4.529 4.350 -0.003 0.000 0.290 55 T C -0.174 174.413 174.700 -0.189 0.000 0.966 55 T CA -0.270 61.789 62.100 -0.068 0.000 1.060 55 T CB 1.245 70.076 68.868 -0.062 0.000 0.927 55 T HN 0.366 nan 8.240 nan 0.000 0.485 56 Q N 3.062 122.790 119.800 -0.120 0.000 2.323 56 Q HA 0.253 4.591 4.340 -0.003 0.000 0.257 56 Q C 0.435 176.281 176.000 -0.257 0.000 1.022 56 Q CA 0.032 55.742 55.803 -0.156 0.000 0.919 56 Q CB 0.342 29.069 28.738 -0.019 0.000 1.220 56 Q HN 0.513 nan 8.270 nan 0.000 0.427 57 V N 4.276 123.932 119.914 -0.431 0.000 2.599 57 V HA 0.170 4.288 4.120 -0.003 0.000 0.245 57 V C 0.147 176.000 176.094 -0.401 0.000 1.046 57 V CA 0.567 62.554 62.300 -0.523 0.000 1.065 57 V CB -0.090 31.266 31.823 -0.778 0.000 0.703 57 V HN 0.685 nan 8.190 nan 0.000 0.464 58 L N -0.258 120.734 121.223 -0.385 0.000 2.653 58 L HA 0.613 4.951 4.340 -0.003 0.000 0.257 58 L C -1.533 175.172 176.870 -0.275 0.000 0.969 58 L CA -0.758 53.855 54.840 -0.379 0.000 0.869 58 L CB 2.104 43.868 42.059 -0.493 0.000 1.439 58 L HN 0.213 nan 8.230 nan 0.000 0.414 59 F N 0.080 119.860 119.950 -0.283 0.000 2.779 59 F HA 0.694 5.219 4.527 -0.003 0.000 0.316 59 F C -1.162 174.591 175.800 -0.078 0.000 1.164 59 F CA -1.017 56.821 58.000 -0.269 0.000 0.924 59 F CB 1.013 39.803 39.000 -0.349 0.000 1.348 59 F HN 0.405 nan 8.300 nan 0.000 0.467 60 N N 1.100 119.884 118.700 0.140 0.000 2.508 60 N HA 0.496 5.234 4.740 -0.003 0.000 0.285 60 N C -0.528 175.223 175.510 0.401 0.000 1.144 60 N CA -0.626 52.506 53.050 0.136 0.000 0.978 60 N CB 1.183 39.657 38.487 -0.021 0.000 1.180 60 N HN 0.654 nan 8.380 nan 0.000 0.484 61 M N 1.266 121.016 119.600 0.251 0.000 2.207 61 M HA 0.211 4.689 4.480 -0.003 0.000 0.311 61 M C -1.921 174.562 176.300 0.306 0.000 1.127 61 M CA -1.089 54.357 55.300 0.243 0.000 1.181 61 M CB 0.051 32.654 32.600 0.005 0.000 1.409 61 M HN 0.191 nan 8.290 nan 0.000 0.461 62 P HA 0.007 nan 4.420 nan 0.000 0.265 62 P C -2.137 175.169 177.300 0.010 0.000 1.193 62 P CA -0.552 62.447 63.100 -0.168 0.000 0.765 62 P CB -0.093 31.339 31.700 -0.446 0.000 0.823 63 P HA 0.091 nan 4.420 nan 0.000 0.261 63 P C 0.657 178.027 177.300 0.117 0.000 1.268 63 P CA 0.613 63.812 63.100 0.165 0.000 0.833 63 P CB 0.249 32.125 31.700 0.294 0.000 1.231 64 G N 1.259 110.071 108.800 0.020 0.000 2.488 64 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.237 64 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.237 64 G C -1.086 173.823 174.900 0.016 0.000 1.209 64 G CA -0.057 45.052 45.100 0.015 0.000 0.929 64 G HN 0.320 nan 8.290 nan 0.000 0.578 65 D N 0.618 121.033 120.400 0.026 0.000 2.468 65 D HA 0.212 4.851 4.640 -0.003 0.000 0.218 65 D C 1.142 177.485 176.300 0.071 0.000 1.155 65 D CA -0.338 53.682 54.000 0.032 0.000 0.924 65 D CB -0.269 40.535 40.800 0.007 0.000 1.029 65 D HN 0.478 nan 8.370 nan 0.000 0.515 66 W N 4.002 125.247 121.300 -0.091 0.000 2.381 66 W HA -0.202 4.456 4.660 -0.003 0.000 0.301 66 W C 1.392 177.897 176.519 -0.024 0.000 1.205 66 W CA 1.513 58.821 57.345 -0.063 0.000 1.285 66 W CB -0.116 29.270 29.460 -0.124 0.000 1.133 66 W HN 0.495 nan 8.180 nan 0.000 0.521 67 A N 0.889 123.823 122.820 0.189 0.000 1.940 67 A HA -0.100 4.218 4.320 -0.003 0.000 0.219 67 A C 2.012 179.600 177.584 0.007 0.000 1.176 67 A CA 2.380 54.479 52.037 0.102 0.000 0.631 67 A CB -1.201 17.848 19.000 0.081 0.000 0.814 67 A HN 0.269 nan 8.150 nan 0.000 0.446 68 A N -2.042 120.770 122.820 -0.013 0.000 2.278 68 A HA 0.431 4.749 4.320 -0.003 0.000 0.212 68 A C 1.667 179.204 177.584 -0.079 0.000 1.213 68 A CA 1.110 53.126 52.037 -0.035 0.000 0.840 68 A CB -0.935 18.052 19.000 -0.020 0.000 0.866 68 A HN 1.907 nan 8.150 nan 0.000 0.489 69 G N -0.750 107.956 108.800 -0.156 0.000 2.157 69 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.239 69 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.239 69 G C -0.147 174.606 174.900 -0.246 0.000 0.982 69 G CA 0.130 45.091 45.100 -0.232 0.000 0.650 69 G HN 0.600 nan 8.290 nan 0.000 0.527 70 E N 0.294 120.385 120.200 -0.182 0.000 2.373 70 E HA 0.438 4.786 4.350 -0.003 0.000 0.267 70 E C 0.428 176.948 176.600 -0.134 0.000 1.032 70 E CA -0.191 56.154 56.400 -0.093 0.000 0.889 70 E CB 0.486 30.181 29.700 -0.009 0.000 0.984 70 E HN 0.145 nan 8.360 nan 0.000 0.425 71 R N 1.778 122.281 120.500 0.006 0.000 2.795 71 R HA 0.300 4.638 4.340 -0.003 0.000 0.320 71 R C -0.020 176.489 176.300 0.348 0.000 1.223 71 R CA -0.186 55.997 56.100 0.137 0.000 1.305 71 R CB 0.844 31.214 30.300 0.117 0.000 1.318 71 R HN 0.845 nan 8.270 nan 0.000 0.636 72 G N 1.342 110.313 108.800 0.285 0.000 2.603 72 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.686 72 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.686 72 G C 0.157 175.160 174.900 0.171 0.000 1.286 72 G CA -0.145 45.118 45.100 0.271 0.000 0.871 72 G HN 0.300 nan 8.290 nan 0.000 0.568 73 M N -1.782 117.919 119.600 0.168 0.000 2.313 73 M HA 0.624 5.102 4.480 -0.003 0.000 0.400 73 M C 1.617 177.909 176.300 -0.013 0.000 0.989 73 M CA 0.925 56.273 55.300 0.080 0.000 0.977 73 M CB 0.654 33.314 32.600 0.101 0.000 1.808 73 M HN 1.646 nan 8.290 nan 0.000 0.613 74 A N 1.437 124.235 122.820 -0.038 0.000 2.019 74 A HA 0.271 4.589 4.320 -0.003 0.000 0.219 74 A C 1.956 179.347 177.584 -0.322 0.000 1.164 74 A CA 1.874 53.681 52.037 -0.385 0.000 0.644 74 A CB -0.371 18.482 19.000 -0.246 0.000 0.805 74 A HN 0.750 nan 8.150 nan 0.000 0.449 75 A N -0.974 121.666 122.820 -0.300 0.000 2.465 75 A HA 0.536 4.854 4.320 -0.003 0.000 0.255 75 A C 0.349 177.750 177.584 -0.304 0.000 1.274 75 A CA -0.301 51.451 52.037 -0.475 0.000 0.920 75 A CB -0.129 18.090 19.000 -1.302 0.000 1.033 75 A HN 0.348 nan 8.150 nan 0.000 0.516 76 I N 1.586 122.046 120.570 -0.184 0.000 2.330 76 I HA 0.151 4.320 4.170 -0.003 0.000 0.286 76 I C -0.158 175.909 176.117 -0.084 0.000 1.025 76 I CA -0.362 60.873 61.300 -0.108 0.000 1.197 76 I CB 1.518 39.480 38.000 -0.064 0.000 1.358 76 I HN 0.008 nan 8.210 nan 0.000 0.467 77 S N 4.430 120.088 115.700 -0.070 0.000 2.552 77 S HA 0.270 4.738 4.470 -0.003 0.000 0.289 77 S C 1.199 175.776 174.600 -0.038 0.000 1.304 77 S CA 0.687 58.856 58.200 -0.052 0.000 1.063 77 S CB 0.913 64.090 63.200 -0.037 0.000 0.848 77 S HN 1.097 nan 8.310 nan 0.000 0.499 78 G N 3.102 111.881 108.800 -0.035 0.000 2.234 78 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.235 78 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.235 78 G C 0.542 175.428 174.900 -0.024 0.000 0.997 78 G CA -0.101 44.983 45.100 -0.026 0.000 0.623 78 G HN 0.624 nan 8.290 nan 0.000 0.514 79 R N 0.346 120.831 120.500 -0.025 0.000 2.515 79 R HA 0.327 4.665 4.340 -0.003 0.000 0.294 79 R C 1.512 177.817 176.300 0.008 0.000 1.021 79 R CA 0.328 56.424 56.100 -0.007 0.000 1.081 79 R CB 0.169 30.471 30.300 0.002 0.000 1.263 79 R HN 0.426 nan 8.270 nan 0.000 0.557 80 E N 0.668 120.856 120.200 -0.020 0.000 2.072 80 E HA -0.220 4.129 4.350 -0.003 0.000 0.191 80 E C 1.764 178.353 176.600 -0.019 0.000 0.985 80 E CA 0.995 57.380 56.400 -0.025 0.000 0.801 80 E CB 0.086 29.746 29.700 -0.067 0.000 0.750 80 E HN 0.071 nan 8.360 nan 0.000 0.452 81 Q N 0.966 120.738 119.800 -0.047 0.000 2.167 81 Q HA -0.162 4.176 4.340 -0.003 0.000 0.202 81 Q C 1.917 177.885 176.000 -0.054 0.000 0.970 81 Q CA 1.611 57.368 55.803 -0.076 0.000 0.855 81 Q CB -0.044 28.657 28.738 -0.062 0.000 0.911 81 Q HN 0.397 nan 8.270 nan 0.000 0.438 82 E N -1.049 119.140 120.200 -0.017 0.000 2.058 82 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 82 E C 1.669 178.264 176.600 -0.008 0.000 0.997 82 E CA 1.238 57.630 56.400 -0.014 0.000 0.801 82 E CB -0.340 29.362 29.700 0.003 0.000 0.746 82 E HN 0.478 nan 8.360 nan 0.000 0.450 83 F N 1.548 121.439 119.950 -0.098 0.000 2.126 83 F HA -0.173 4.353 4.527 -0.003 0.000 0.299 83 F C 2.343 178.075 175.800 -0.115 0.000 1.096 83 F CA 1.739 59.681 58.000 -0.096 0.000 1.255 83 F CB -0.046 38.896 39.000 -0.097 0.000 0.997 83 F HN -0.086 nan 8.300 nan 0.000 0.479 84 R N 0.118 120.557 120.500 -0.102 0.000 2.073 84 R HA -0.162 4.176 4.340 -0.003 0.000 0.234 84 R C 1.874 178.085 176.300 -0.147 0.000 1.134 84 R CA 1.637 57.572 56.100 -0.275 0.000 0.952 84 R CB -0.673 29.282 30.300 -0.576 0.000 0.850 84 R HN 0.287 nan 8.270 nan 0.000 0.433 85 D N 0.323 120.648 120.400 -0.125 0.000 2.144 85 D HA -0.124 4.514 4.640 -0.003 0.000 0.199 85 D C 1.468 177.696 176.300 -0.120 0.000 0.984 85 D CA 1.046 54.995 54.000 -0.085 0.000 0.834 85 D CB -0.345 40.411 40.800 -0.074 0.000 0.955 85 D HN 0.137 nan 8.370 nan 0.000 0.465 86 N N 0.133 118.711 118.700 -0.203 0.000 2.309 86 N HA -0.086 4.652 4.740 -0.003 0.000 0.182 86 N C 1.953 177.302 175.510 -0.269 0.000 1.018 86 N CA 0.214 53.108 53.050 -0.260 0.000 0.876 86 N CB -0.206 38.096 38.487 -0.309 0.000 0.972 86 N HN 0.079 nan 8.380 nan 0.000 0.434 87 V N 1.010 120.733 119.914 -0.317 0.000 2.332 87 V HA -0.235 3.883 4.120 -0.003 0.000 0.248 87 V C 1.921 177.994 176.094 -0.034 0.000 1.055 87 V CA 1.860 64.047 62.300 -0.189 0.000 1.038 87 V CB -0.553 31.217 31.823 -0.088 0.000 0.651 87 V HN 0.242 nan 8.190 nan 0.000 0.450 88 D N -0.379 120.020 120.400 -0.000 0.000 2.144 88 D HA -0.111 4.527 4.640 -0.003 0.000 0.200 88 D C 1.986 178.342 176.300 0.093 0.000 0.978 88 D CA 1.033 55.062 54.000 0.047 0.000 0.833 88 D CB -0.085 40.741 40.800 0.042 0.000 0.961 88 D HN 0.440 nan 8.370 nan 0.000 0.470 89 I N 0.374 120.983 120.570 0.065 0.000 2.179 89 I HA -0.244 3.924 4.170 -0.003 0.000 0.242 89 I C 2.466 178.808 176.117 0.375 0.000 1.088 89 I CA 1.051 62.450 61.300 0.165 0.000 1.357 89 I CB -0.369 37.614 38.000 -0.029 0.000 1.051 89 I HN 0.037 nan 8.210 nan 0.000 0.409 90 A N 0.771 123.739 122.820 0.246 0.000 1.908 90 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 90 A C 2.263 180.072 177.584 0.375 0.000 1.181 90 A CA 1.642 53.930 52.037 0.419 0.000 0.627 90 A CB -0.848 18.271 19.000 0.200 0.000 0.818 90 A HN 0.394 nan 8.150 nan 0.000 0.445 91 L N -0.613 120.728 121.223 0.197 0.000 2.046 91 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 91 L C 2.330 179.283 176.870 0.138 0.000 1.077 91 L CA 2.922 57.824 54.840 0.102 0.000 0.747 91 L CB -0.992 41.073 42.059 0.010 0.000 0.896 91 L HN 0.650 nan 8.230 nan 0.000 0.432 92 H N -1.733 117.411 119.070 0.124 0.000 2.319 92 H HA -0.258 4.296 4.556 -0.003 0.000 0.297 92 H C 1.958 177.336 175.328 0.083 0.000 1.097 92 H CA 2.588 58.678 56.048 0.070 0.000 1.285 92 H CB -0.459 29.343 29.762 0.067 0.000 1.368 92 H HN 0.471 nan 8.280 nan 0.000 0.495 93 Y N -0.126 120.231 120.300 0.095 0.000 2.200 93 Y HA -0.071 4.478 4.550 -0.003 0.000 0.290 93 Y C 2.838 178.829 175.900 0.152 0.000 1.137 93 Y CA 1.231 59.357 58.100 0.043 0.000 1.163 93 Y CB -0.684 37.849 38.460 0.120 0.000 0.988 93 Y HN 0.418 nan 8.280 nan 0.000 0.518 94 A N -0.048 123.053 122.820 0.469 0.000 1.902 94 A HA -0.157 4.162 4.320 -0.003 0.000 0.217 94 A C 2.227 179.872 177.584 0.101 0.000 1.181 94 A CA 1.562 53.788 52.037 0.315 0.000 0.623 94 A CB -1.035 18.036 19.000 0.118 0.000 0.818 94 A HN 0.471 nan 8.150 nan 0.000 0.443 95 L N -0.948 120.273 121.223 -0.003 0.000 2.056 95 L HA -0.169 4.169 4.340 -0.003 0.000 0.207 95 L C 3.121 179.945 176.870 -0.078 0.000 1.078 95 L CA 1.021 55.821 54.840 -0.066 0.000 0.749 95 L CB -0.604 41.380 42.059 -0.126 0.000 0.901 95 L HN 0.440 nan 8.230 nan 0.000 0.433 96 A N 0.090 122.815 122.820 -0.157 0.000 1.940 96 A HA -0.143 4.176 4.320 -0.003 0.000 0.219 96 A C 2.059 179.591 177.584 -0.087 0.000 1.176 96 A CA 1.435 53.362 52.037 -0.184 0.000 0.631 96 A CB -0.554 18.225 19.000 -0.368 0.000 0.814 96 A HN 0.430 nan 8.150 nan 0.000 0.446 97 L N -1.247 119.966 121.223 -0.017 0.000 2.607 97 L HA 0.091 4.429 4.340 -0.003 0.000 0.228 97 L C 0.474 177.368 176.870 0.040 0.000 1.123 97 L CA 0.410 55.267 54.840 0.029 0.000 0.890 97 L CB -0.345 41.773 42.059 0.098 0.000 1.103 97 L HN 0.407 nan 8.230 nan 0.000 0.468 98 D N 0.263 120.681 120.400 0.029 0.000 2.689 98 D HA -0.243 4.395 4.640 -0.003 0.000 0.237 98 D C -0.246 176.077 176.300 0.038 0.000 1.148 98 D CA 0.309 54.327 54.000 0.030 0.000 0.656 98 D CB -1.119 39.694 40.800 0.022 0.000 1.050 98 D HN 0.304 nan 8.370 nan 0.000 0.426 99 C N 1.227 120.564 119.300 0.061 0.000 2.330 99 C HA 0.564 5.022 4.460 -0.003 0.000 0.344 99 C C 1.217 176.198 174.990 -0.015 0.000 1.273 99 C CA -0.679 58.356 59.018 0.028 0.000 1.879 99 C CB 0.474 28.281 27.740 0.112 0.000 2.376 99 C HN 0.334 nan 8.230 nan 0.000 0.534 100 R N 3.305 123.786 120.500 -0.031 0.000 2.509 100 R HA 0.221 4.559 4.340 -0.003 0.000 0.300 100 R C -0.389 175.887 176.300 -0.040 0.000 0.985 100 R CA 0.087 56.178 56.100 -0.014 0.000 1.092 100 R CB 0.250 30.564 30.300 0.024 0.000 1.237 100 R HN 0.775 nan 8.270 nan 0.000 0.546 101 T N 1.177 115.664 114.554 -0.112 0.000 3.071 101 T HA 0.518 4.866 4.350 -0.003 0.000 0.311 101 T C -0.567 173.987 174.700 -0.244 0.000 1.042 101 T CA -0.451 61.575 62.100 -0.123 0.000 1.028 101 T CB 2.076 70.883 68.868 -0.101 0.000 1.068 101 T HN -0.056 nan 8.240 nan 0.000 0.451 102 L N 2.605 123.717 121.223 -0.185 0.000 2.386 102 L HA 0.502 4.840 4.340 -0.003 0.000 0.271 102 L C -0.102 176.764 176.870 -0.007 0.000 0.993 102 L CA -1.013 53.682 54.840 -0.241 0.000 0.819 102 L CB 2.223 44.126 42.059 -0.261 0.000 1.294 102 L HN 0.716 nan 8.230 nan 0.000 0.414 103 H N 2.743 121.770 119.070 -0.072 0.000 2.552 103 H HA 0.568 5.123 4.556 -0.003 0.000 0.311 103 H C -0.756 174.663 175.328 0.151 0.000 1.071 103 H CA -0.818 55.283 56.048 0.088 0.000 1.307 103 H CB 1.530 31.356 29.762 0.108 0.000 1.416 103 H HN 0.740 nan 8.280 nan 0.000 0.464 104 A N 7.495 130.491 122.820 0.294 0.000 2.260 104 A HA 0.297 4.615 4.320 -0.003 0.000 0.312 104 A C 0.164 177.940 177.584 0.321 0.000 1.321 104 A CA -0.718 51.440 52.037 0.201 0.000 0.928 104 A CB 0.106 19.122 19.000 0.027 0.000 1.158 104 A HN 0.804 nan 8.150 nan 0.000 0.542 105 M N 1.822 121.504 119.600 0.138 0.000 2.243 105 M HA 0.137 4.615 4.480 -0.003 0.000 0.341 105 M C 1.024 177.565 176.300 0.400 0.000 1.130 105 M CA -0.030 55.455 55.300 0.308 0.000 1.162 105 M CB 1.045 33.826 32.600 0.301 0.000 1.497 105 M HN 0.699 nan 8.290 nan 0.000 0.456 106 S N 0.408 116.351 115.700 0.405 0.000 2.497 106 S HA 0.342 4.810 4.470 -0.003 0.000 0.221 106 S C 0.548 175.121 174.600 -0.045 0.000 1.037 106 S CA 0.491 58.768 58.200 0.129 0.000 0.920 106 S CB 0.426 63.681 63.200 0.091 0.000 0.800 106 S HN 1.068 nan 8.310 nan 0.000 0.505 107 G N 1.551 110.359 108.800 0.012 0.000 2.612 107 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.686 107 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.686 107 G C -0.970 173.895 174.900 -0.057 0.000 1.274 107 G CA -1.046 44.075 45.100 0.036 0.000 0.849 107 G HN 0.121 nan 8.290 nan 0.000 0.595 108 I N 1.852 122.456 120.570 0.056 0.000 2.379 108 I HA 0.290 4.458 4.170 -0.003 0.000 0.290 108 I C 1.813 177.941 176.117 0.019 0.000 1.063 108 I CA 0.792 62.129 61.300 0.060 0.000 1.351 108 I CB 0.145 38.183 38.000 0.063 0.000 1.410 108 I HN 0.855 nan 8.210 nan 0.000 0.505 109 T N 0.923 115.494 114.554 0.029 0.000 3.044 109 T HA 0.138 4.486 4.350 -0.003 0.000 0.260 109 T C 0.596 175.321 174.700 0.042 0.000 1.019 109 T CA -0.426 61.699 62.100 0.041 0.000 0.921 109 T CB 0.110 69.046 68.868 0.115 0.000 1.053 109 T HN 0.538 nan 8.240 nan 0.000 0.533 110 E N 1.101 121.322 120.200 0.035 0.000 2.529 110 E HA 0.306 4.654 4.350 -0.003 0.000 0.259 110 E C 1.421 178.031 176.600 0.017 0.000 0.966 110 E CA 1.252 57.667 56.400 0.025 0.000 0.937 110 E CB -0.448 29.266 29.700 0.023 0.000 0.923 110 E HN 0.509 nan 8.360 nan 0.000 0.468 111 G N 3.524 112.332 108.800 0.014 0.000 2.225 111 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.254 111 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.254 111 G C 0.175 175.080 174.900 0.009 0.000 0.988 111 G CA 0.287 45.392 45.100 0.009 0.000 0.625 111 G HN 0.458 nan 8.290 nan 0.000 0.527 112 L N 0.707 121.938 121.223 0.014 0.000 2.399 112 L HA 0.519 4.857 4.340 -0.003 0.000 0.265 112 L C 0.544 177.424 176.870 0.018 0.000 1.089 112 L CA -0.808 54.040 54.840 0.012 0.000 0.802 112 L CB 0.827 42.892 42.059 0.010 0.000 1.180 112 L HN 0.191 nan 8.230 nan 0.000 0.454 113 D N 0.108 120.516 120.400 0.013 0.000 2.434 113 D HA -0.009 4.629 4.640 -0.003 0.000 0.252 113 D C 1.030 177.348 176.300 0.030 0.000 1.185 113 D CA -0.053 53.956 54.000 0.015 0.000 0.886 113 D CB 0.855 41.661 40.800 0.009 0.000 1.148 113 D HN 0.331 nan 8.370 nan 0.000 0.483 114 R N 4.084 124.603 120.500 0.033 0.000 2.081 114 R HA -0.129 4.209 4.340 -0.003 0.000 0.235 114 R C 1.798 178.137 176.300 0.065 0.000 1.131 114 R CA 1.723 57.856 56.100 0.055 0.000 0.960 114 R CB -0.153 30.160 30.300 0.021 0.000 0.856 114 R HN 0.508 nan 8.270 nan 0.000 0.436 115 K N -0.422 120.000 120.400 0.036 0.000 2.032 115 K HA -0.126 4.192 4.320 -0.003 0.000 0.209 115 K C 1.861 178.483 176.600 0.036 0.000 1.048 115 K CA 1.587 57.894 56.287 0.033 0.000 0.927 115 K CB -0.286 32.225 32.500 0.018 0.000 0.712 115 K HN 0.252 nan 8.250 nan 0.000 0.441 116 A N 0.963 123.798 122.820 0.024 0.000 1.908 116 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 116 A C 2.487 180.072 177.584 0.002 0.000 1.181 116 A CA 1.809 53.852 52.037 0.011 0.000 0.627 116 A CB -1.052 17.949 19.000 0.002 0.000 0.818 116 A HN 0.585 nan 8.150 nan 0.000 0.445 117 C N -0.695 118.613 119.300 0.013 0.000 2.429 117 C HA -0.101 4.357 4.460 -0.003 0.000 0.277 117 C C 2.655 177.620 174.990 -0.042 0.000 1.262 117 C CA 1.180 60.172 59.018 -0.043 0.000 1.733 117 C CB -1.358 26.407 27.740 0.040 0.000 2.010 117 C HN 0.688 nan 8.230 nan 0.000 0.483 118 E N 0.514 120.791 120.200 0.128 0.000 2.077 118 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 118 E C 2.155 178.830 176.600 0.125 0.000 0.989 118 E CA 0.922 57.426 56.400 0.174 0.000 0.800 118 E CB -0.173 29.609 29.700 0.137 0.000 0.746 118 E HN 0.569 nan 8.360 nan 0.000 0.452 119 E N 0.196 120.439 120.200 0.073 0.000 2.106 119 E HA -0.105 4.243 4.350 -0.003 0.000 0.192 119 E C 2.178 178.803 176.600 0.043 0.000 0.984 119 E CA 1.043 57.479 56.400 0.060 0.000 0.806 119 E CB -0.430 29.292 29.700 0.036 0.000 0.750 119 E HN 0.192 nan 8.360 nan 0.000 0.458 120 T N 1.159 115.714 114.554 0.002 0.000 2.777 120 T HA -0.113 4.236 4.350 -0.003 0.000 0.266 120 T C 1.626 176.288 174.700 -0.063 0.000 1.040 120 T CA 1.020 63.089 62.100 -0.052 0.000 1.141 120 T CB -0.448 68.362 68.868 -0.097 0.000 0.868 120 T HN 0.195 nan 8.240 nan 0.000 0.444 121 F N 1.589 121.406 119.950 -0.221 0.000 2.095 121 F HA -0.121 4.405 4.527 -0.003 0.000 0.298 121 F C 1.946 177.725 175.800 -0.035 0.000 1.104 121 F CA 1.266 59.142 58.000 -0.208 0.000 1.232 121 F CB -0.353 38.454 39.000 -0.323 0.000 0.987 121 F HN 0.076 nan 8.300 nan 0.000 0.475 122 I N 0.213 120.932 120.570 0.248 0.000 2.226 122 I HA -0.252 3.917 4.170 -0.003 0.000 0.245 122 I C 2.340 178.509 176.117 0.087 0.000 1.100 122 I CA 1.196 62.609 61.300 0.187 0.000 1.374 122 I CB -0.515 37.597 38.000 0.187 0.000 1.057 122 I HN 0.145 nan 8.210 nan 0.000 0.413 123 E N 0.713 120.941 120.200 0.047 0.000 2.072 123 E HA -0.167 4.181 4.350 -0.003 0.000 0.191 123 E C 1.910 178.530 176.600 0.032 0.000 0.985 123 E CA 1.028 57.452 56.400 0.041 0.000 0.801 123 E CB -0.477 29.233 29.700 0.016 0.000 0.750 123 E HN 0.470 nan 8.360 nan 0.000 0.452 124 N N 0.179 118.821 118.700 -0.097 0.000 2.142 124 N HA -0.099 4.639 4.740 -0.003 0.000 0.186 124 N C 1.753 177.219 175.510 -0.073 0.000 1.023 124 N CA 0.696 53.601 53.050 -0.241 0.000 0.852 124 N CB -0.441 37.504 38.487 -0.903 0.000 0.998 124 N HN 0.100 nan 8.380 nan 0.000 0.424 125 F N 1.676 121.444 119.950 -0.304 0.000 2.186 125 F HA 0.019 4.544 4.527 -0.003 0.000 0.299 125 F C 2.378 178.172 175.800 -0.011 0.000 1.090 125 F CA 0.849 58.733 58.000 -0.193 0.000 1.307 125 F CB -0.084 38.660 39.000 -0.426 0.000 1.019 125 F HN -0.040 nan 8.300 nan 0.000 0.489 126 R N -1.388 119.207 120.500 0.159 0.000 2.075 126 R HA -0.220 4.118 4.340 -0.003 0.000 0.232 126 R C 2.145 178.515 176.300 0.116 0.000 1.126 126 R CA 1.767 57.944 56.100 0.128 0.000 0.963 126 R CB -0.891 29.479 30.300 0.116 0.000 0.858 126 R HN 0.336 nan 8.270 nan 0.000 0.435 127 Y N 1.172 121.504 120.300 0.054 0.000 2.145 127 Y HA -0.254 4.294 4.550 -0.003 0.000 0.286 127 Y C 2.284 178.220 175.900 0.061 0.000 1.145 127 Y CA 1.575 59.714 58.100 0.065 0.000 1.148 127 Y CB -0.310 38.207 38.460 0.094 0.000 0.981 127 Y HN 0.061 nan 8.280 nan 0.000 0.507 128 A N 0.592 123.541 122.820 0.216 0.000 1.902 128 A HA -0.139 4.180 4.320 -0.003 0.000 0.217 128 A C 2.418 179.969 177.584 -0.055 0.000 1.181 128 A CA 1.943 54.021 52.037 0.068 0.000 0.623 128 A CB -1.568 17.462 19.000 0.050 0.000 0.818 128 A HN 0.638 nan 8.150 nan 0.000 0.443 129 A N 0.071 122.877 122.820 -0.025 0.000 1.883 129 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 129 A C 1.777 179.332 177.584 -0.048 0.000 1.186 129 A CA 2.008 54.039 52.037 -0.010 0.000 0.624 129 A CB -0.634 18.392 19.000 0.043 0.000 0.822 129 A HN 0.464 nan 8.150 nan 0.000 0.444 130 D N -0.427 119.918 120.400 -0.092 0.000 2.144 130 D HA -0.083 4.555 4.640 -0.003 0.000 0.200 130 D C 1.898 178.097 176.300 -0.169 0.000 0.978 130 D CA 1.007 54.932 54.000 -0.124 0.000 0.833 130 D CB -0.172 40.544 40.800 -0.140 0.000 0.961 130 D HN 0.361 nan 8.370 nan 0.000 0.470 131 K N 0.110 120.354 120.400 -0.260 0.000 2.155 131 K HA 0.055 4.373 4.320 -0.003 0.000 0.203 131 K C 2.099 178.682 176.600 -0.027 0.000 1.052 131 K CA 0.317 56.483 56.287 -0.202 0.000 0.948 131 K CB 0.121 32.443 32.500 -0.296 0.000 0.728 131 K HN 0.228 nan 8.250 nan 0.000 0.448 132 L N -0.173 121.037 121.223 -0.021 0.000 2.416 132 L HA 0.063 4.401 4.340 -0.003 0.000 0.216 132 L C 2.372 179.271 176.870 0.048 0.000 1.098 132 L CA 0.239 55.114 54.840 0.059 0.000 0.840 132 L CB -0.308 41.759 42.059 0.013 0.000 0.981 132 L HN 0.018 nan 8.230 nan 0.000 0.462 133 A N 1.112 123.926 122.820 -0.011 0.000 1.940 133 A HA -0.110 4.208 4.320 -0.003 0.000 0.219 133 A C -0.088 177.455 177.584 -0.069 0.000 1.176 133 A CA 1.437 53.459 52.037 -0.024 0.000 0.631 133 A CB -1.633 17.350 19.000 -0.028 0.000 0.814 133 A HN 0.264 nan 8.150 nan 0.000 0.446 134 P HA -0.123 nan 4.420 nan 0.000 0.221 134 P C 0.648 177.707 177.300 -0.401 0.000 1.145 134 P CA 1.111 64.032 63.100 -0.298 0.000 0.795 134 P CB -0.088 31.353 31.700 -0.431 0.000 0.775 135 H N -2.512 116.552 119.070 -0.009 0.000 2.594 135 H HA 0.323 4.877 4.556 -0.003 0.000 0.279 135 H C 1.364 176.691 175.328 -0.000 0.000 1.042 135 H CA 0.682 56.729 56.048 -0.002 0.000 1.177 135 H CB -0.016 29.747 29.762 0.001 0.000 1.524 135 H HN 0.085 nan 8.280 nan 0.000 0.537 136 G N 1.836 110.671 108.800 0.058 0.000 2.198 136 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.260 136 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.260 136 G C 0.157 175.087 174.900 0.050 0.000 1.025 136 G CA 0.252 45.378 45.100 0.043 0.000 0.769 136 G HN 0.360 nan 8.290 nan 0.000 0.507 137 I N 0.836 121.442 120.570 0.060 0.000 2.385 137 I HA 0.372 4.540 4.170 -0.003 0.000 0.294 137 I C 0.615 176.746 176.117 0.023 0.000 0.988 137 I CA -0.521 60.799 61.300 0.034 0.000 1.265 137 I CB 1.698 39.714 38.000 0.027 0.000 1.388 137 I HN 0.002 nan 8.210 nan 0.000 0.480 138 T N 5.472 120.038 114.554 0.020 0.000 2.875 138 T HA 0.346 4.694 4.350 -0.003 0.000 0.284 138 T C -0.528 174.190 174.700 0.030 0.000 0.995 138 T CA -0.371 61.753 62.100 0.041 0.000 1.060 138 T CB 1.976 70.883 68.868 0.066 0.000 0.967 138 T HN 0.304 nan 8.240 nan 0.000 0.476 139 V N 5.342 125.288 119.914 0.052 0.000 2.483 139 V HA 0.641 4.759 4.120 -0.003 0.000 0.295 139 V C -0.959 175.262 176.094 0.211 0.000 1.035 139 V CA -0.723 61.604 62.300 0.044 0.000 0.896 139 V CB 0.854 32.610 31.823 -0.112 0.000 0.986 139 V HN 0.709 nan 8.190 nan 0.000 0.447 140 L N 6.276 127.667 121.223 0.281 0.000 2.334 140 L HA 0.645 4.983 4.340 -0.003 0.000 0.273 140 L C -0.440 176.821 176.870 0.653 0.000 1.013 140 L CA -0.973 54.112 54.840 0.407 0.000 0.816 140 L CB 1.950 44.166 42.059 0.261 0.000 1.278 140 L HN 0.489 nan 8.230 nan 0.000 0.431 141 V N 2.362 122.634 119.914 0.597 0.000 2.394 141 V HA 0.319 4.437 4.120 -0.003 0.000 0.282 141 V C -0.368 175.911 176.094 0.308 0.000 1.031 141 V CA -0.176 62.458 62.300 0.556 0.000 0.881 141 V CB 1.650 33.720 31.823 0.412 0.000 0.982 141 V HN 0.863 nan 8.190 nan 0.000 0.451 142 E N 8.100 128.453 120.200 0.256 0.000 2.114 142 E HA 0.486 4.834 4.350 -0.003 0.000 0.266 142 E C -2.682 174.033 176.600 0.191 0.000 0.896 142 E CA -2.250 54.197 56.400 0.079 0.000 0.750 142 E CB 1.864 31.408 29.700 -0.260 0.000 1.121 142 E HN 0.542 nan 8.360 nan 0.000 0.413 143 P HA 0.053 nan 4.420 nan 0.000 0.271 143 P C -0.442 176.804 177.300 -0.090 0.000 1.216 143 P CA 0.269 63.408 63.100 0.065 0.000 0.771 143 P CB 0.762 32.470 31.700 0.013 0.000 0.864 144 L N 2.373 123.465 121.223 -0.219 0.000 2.849 144 L HA 0.560 4.898 4.340 -0.003 0.000 0.230 144 L C 0.671 177.248 176.870 -0.489 0.000 1.589 144 L CA -0.778 53.611 54.840 -0.751 0.000 1.664 144 L CB 0.372 42.002 42.059 -0.715 0.000 2.392 144 L HN 0.410 nan 8.230 nan 0.000 0.586 145 N N -3.007 115.466 118.700 -0.378 0.000 2.284 145 N HA 0.217 4.955 4.740 -0.003 0.000 0.289 145 N C -0.118 175.346 175.510 -0.077 0.000 1.179 145 N CA -0.258 52.706 53.050 -0.143 0.000 0.774 145 N CB 1.450 39.928 38.487 -0.016 0.000 1.548 145 N HN 0.519 nan 8.380 nan 0.000 0.473 146 T N -2.487 112.028 114.554 -0.064 0.000 3.113 146 T HA 0.021 4.369 4.350 -0.003 0.000 0.256 146 T C 1.442 176.140 174.700 -0.002 0.000 1.131 146 T CA 0.557 62.643 62.100 -0.023 0.000 1.074 146 T CB -0.132 68.721 68.868 -0.026 0.000 0.944 146 T HN 0.613 nan 8.240 nan 0.000 0.516 147 R N 1.535 122.034 120.500 -0.000 0.000 2.055 147 R HA 0.112 4.450 4.340 -0.003 0.000 0.226 147 R C 2.006 178.333 176.300 0.045 0.000 1.135 147 R CA 1.575 57.687 56.100 0.019 0.000 0.959 147 R CB -0.270 30.038 30.300 0.012 0.000 0.854 147 R HN 0.471 nan 8.270 nan 0.000 0.431 148 N N -0.964 117.781 118.700 0.076 0.000 2.354 148 N HA -0.041 4.697 4.740 -0.003 0.000 0.179 148 N C 0.066 175.611 175.510 0.059 0.000 1.021 148 N CA 0.641 53.754 53.050 0.104 0.000 0.887 148 N CB 0.348 38.961 38.487 0.211 0.000 0.974 148 N HN 0.069 nan 8.380 nan 0.000 0.437 149 M N 0.678 120.292 119.600 0.023 0.000 2.850 149 M HA 0.306 4.785 4.480 -0.003 0.000 0.288 149 M C -2.794 173.536 176.300 0.050 0.000 1.450 149 M CA -2.397 52.908 55.300 0.008 0.000 0.555 149 M CB 1.183 33.728 32.600 -0.092 0.000 1.507 149 M HN -0.247 nan 8.290 nan 0.000 0.415 150 P HA 0.258 nan 4.420 nan 0.000 0.265 150 P C 0.941 178.283 177.300 0.069 0.000 1.193 150 P CA 1.262 64.389 63.100 0.044 0.000 0.765 150 P CB 0.581 32.297 31.700 0.027 0.000 0.823 151 G N 1.412 110.253 108.800 0.068 0.000 2.179 151 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.260 151 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.260 151 G C 0.007 174.975 174.900 0.113 0.000 0.977 151 G CA -0.070 45.073 45.100 0.070 0.000 0.641 151 G HN 0.571 nan 8.290 nan 0.000 0.533 152 Y N 0.251 120.564 120.300 0.022 0.000 2.578 152 Y HA 0.394 4.942 4.550 -0.003 0.000 0.339 152 Y C 1.559 177.511 175.900 0.087 0.000 1.231 152 Y CA 0.171 58.308 58.100 0.062 0.000 1.461 152 Y CB 0.200 38.683 38.460 0.038 0.000 1.323 152 Y HN 0.134 nan 8.280 nan 0.000 0.590 153 F N 4.611 124.176 119.950 -0.642 0.000 2.126 153 F HA -0.069 4.457 4.527 -0.002 0.000 0.299 153 F C 0.227 175.878 175.800 -0.248 0.000 1.096 153 F CA 1.344 59.099 58.000 -0.409 0.000 1.255 153 F CB 0.017 38.742 39.000 -0.458 0.000 0.997 153 F HN 0.342 nan 8.300 nan 0.000 0.479 154 I N 0.672 121.056 120.570 -0.311 0.000 2.500 154 I HA 0.281 4.449 4.170 -0.003 0.000 0.286 154 I C -0.156 175.959 176.117 -0.003 0.000 1.063 154 I CA -0.671 60.456 61.300 -0.289 0.000 1.062 154 I CB 1.681 39.526 38.000 -0.259 0.000 1.223 154 I HN -0.020 nan 8.210 nan 0.000 0.435 155 V N 4.002 123.843 119.914 -0.122 0.000 3.276 155 V HA 0.549 4.667 4.120 -0.003 0.000 0.319 155 V C -0.356 175.466 176.094 -0.453 0.000 1.476 155 V CA -0.033 62.135 62.300 -0.219 0.000 1.097 155 V CB -0.522 31.155 31.823 -0.243 0.000 0.988 155 V HN 0.676 nan 8.190 nan 0.000 0.473 156 H N 0.857 119.880 119.070 -0.080 0.000 2.679 156 H HA 0.529 5.083 4.556 -0.002 0.000 0.360 156 H C 0.058 175.349 175.328 -0.061 0.000 1.105 156 H CA -0.492 55.514 56.048 -0.071 0.000 1.196 156 H CB 2.600 32.309 29.762 -0.088 0.000 1.636 156 H HN 0.069 nan 8.280 nan 0.000 0.531 157 Q N 1.863 121.708 119.800 0.075 0.000 2.016 157 Q HA -0.036 4.302 4.340 -0.003 0.000 0.200 157 Q C 2.154 178.174 176.000 0.033 0.000 0.978 157 Q CA 0.992 56.817 55.803 0.036 0.000 0.833 157 Q CB 0.115 28.861 28.738 0.013 0.000 0.895 157 Q HN 0.635 nan 8.270 nan 0.000 0.427 158 L N 0.740 121.980 121.223 0.028 0.000 2.217 158 L HA -0.128 4.210 4.340 -0.003 0.000 0.211 158 L C 2.469 179.334 176.870 -0.008 0.000 1.107 158 L CA 0.817 55.664 54.840 0.012 0.000 0.783 158 L CB -0.343 41.716 42.059 0.000 0.000 0.919 158 L HN 0.327 nan 8.230 nan 0.000 0.442 159 E N 0.791 120.979 120.200 -0.021 0.000 2.077 159 E HA -0.249 4.100 4.350 -0.003 0.000 0.193 159 E C 2.237 178.784 176.600 -0.088 0.000 0.989 159 E CA 1.296 57.656 56.400 -0.067 0.000 0.800 159 E CB 0.034 29.684 29.700 -0.083 0.000 0.746 159 E HN 0.443 nan 8.360 nan 0.000 0.452 160 A N 0.510 123.292 122.820 -0.063 0.000 1.933 160 A HA -0.123 4.196 4.320 -0.003 0.000 0.218 160 A C 2.405 179.989 177.584 -0.000 0.000 1.175 160 A CA 1.362 53.363 52.037 -0.060 0.000 0.628 160 A CB -0.642 18.360 19.000 0.004 0.000 0.814 160 A HN 0.232 nan 8.150 nan 0.000 0.444 161 V N 0.006 119.937 119.914 0.029 0.000 2.332 161 V HA -0.224 3.894 4.120 -0.003 0.000 0.248 161 V C 2.808 178.925 176.094 0.037 0.000 1.055 161 V CA 2.046 64.380 62.300 0.055 0.000 1.038 161 V CB -1.453 30.408 31.823 0.063 0.000 0.651 161 V HN 0.617 nan 8.190 nan 0.000 0.450 162 G N -0.484 108.319 108.800 0.005 0.000 2.418 162 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.217 162 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.217 162 G C 1.599 176.499 174.900 -0.000 0.000 1.158 162 G CA 0.897 45.995 45.100 -0.003 0.000 0.771 162 G HN 0.465 nan 8.290 nan 0.000 0.545 163 L N 0.162 121.364 121.223 -0.036 0.000 2.046 163 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 163 L C 2.988 179.918 176.870 0.100 0.000 1.077 163 L CA 0.424 55.246 54.840 -0.030 0.000 0.747 163 L CB -0.375 41.532 42.059 -0.254 0.000 0.896 163 L HN 0.094 nan 8.230 nan 0.000 0.432 164 V N 0.047 120.025 119.914 0.107 0.000 2.427 164 V HA -0.303 3.815 4.120 -0.003 0.000 0.248 164 V C 2.535 178.703 176.094 0.123 0.000 1.051 164 V CA 1.837 64.229 62.300 0.153 0.000 1.048 164 V CB -0.515 31.401 31.823 0.156 0.000 0.666 164 V HN 0.447 nan 8.190 nan 0.000 0.456 165 K N 0.192 120.644 120.400 0.088 0.000 2.103 165 K HA -0.209 4.109 4.320 -0.003 0.000 0.207 165 K C 2.344 178.989 176.600 0.074 0.000 1.048 165 K CA 1.569 57.899 56.287 0.072 0.000 0.930 165 K CB -0.112 32.419 32.500 0.052 0.000 0.716 165 K HN 0.372 nan 8.250 nan 0.000 0.444 166 R N -0.004 120.542 120.500 0.077 0.000 2.092 166 R HA -0.069 4.269 4.340 -0.003 0.000 0.231 166 R C 2.269 178.631 176.300 0.104 0.000 1.119 166 R CA 1.203 57.352 56.100 0.081 0.000 0.970 166 R CB -0.267 30.079 30.300 0.077 0.000 0.864 166 R HN 0.039 nan 8.270 nan 0.000 0.440 167 V N 1.348 121.344 119.914 0.138 0.000 2.332 167 V HA -0.228 3.890 4.120 -0.003 0.000 0.248 167 V C 0.548 176.713 176.094 0.118 0.000 1.055 167 V CA 1.516 63.907 62.300 0.150 0.000 1.038 167 V CB -0.880 31.062 31.823 0.198 0.000 0.651 167 V HN 0.587 nan 8.190 nan 0.000 0.450 168 N N 0.659 119.422 118.700 0.105 0.000 2.708 168 N HA -0.178 4.560 4.740 -0.003 0.000 0.255 168 N C -0.499 175.058 175.510 0.078 0.000 1.046 168 N CA 0.392 53.491 53.050 0.081 0.000 0.715 168 N CB -0.485 38.041 38.487 0.066 0.000 0.895 168 N HN 0.404 nan 8.380 nan 0.000 0.545 169 R N 0.223 120.777 120.500 0.090 0.000 2.564 169 R HA 0.346 4.684 4.340 -0.003 0.000 0.284 169 R C -1.858 174.489 176.300 0.079 0.000 1.031 169 R CA -1.434 54.714 56.100 0.079 0.000 0.904 169 R CB 1.185 31.538 30.300 0.088 0.000 1.199 169 R HN 0.023 nan 8.270 nan 0.000 0.443 170 P HA -0.094 nan 4.420 nan 0.000 0.220 170 P C 0.408 177.746 177.300 0.063 0.000 1.148 170 P CA 0.984 64.117 63.100 0.055 0.000 0.803 170 P CB 0.291 32.013 31.700 0.036 0.000 0.782 171 N N -0.203 118.536 118.700 0.064 0.000 2.597 171 N HA 0.087 4.825 4.740 -0.003 0.000 0.269 171 N C -0.794 174.776 175.510 0.100 0.000 1.204 171 N CA -0.078 53.013 53.050 0.067 0.000 0.947 171 N CB -0.158 38.355 38.487 0.044 0.000 1.258 171 N HN -0.064 nan 8.380 nan 0.000 0.508 172 V N -0.506 119.489 119.914 0.135 0.000 2.760 172 V HA 0.900 5.018 4.120 -0.003 0.000 0.309 172 V C -0.309 175.907 176.094 0.203 0.000 1.077 172 V CA -0.789 61.637 62.300 0.209 0.000 0.910 172 V CB 1.304 33.289 31.823 0.270 0.000 1.008 172 V HN 0.584 nan 8.190 nan 0.000 0.424 173 A N 3.361 126.326 122.820 0.243 0.000 2.515 173 A HA 0.910 5.228 4.320 -0.003 0.000 0.299 173 A C -1.425 176.317 177.584 0.263 0.000 1.179 173 A CA -0.560 51.611 52.037 0.223 0.000 0.656 173 A CB 1.500 20.612 19.000 0.187 0.000 1.306 173 A HN 0.657 nan 8.150 nan 0.000 0.459 174 V N 1.014 121.079 119.914 0.252 0.000 2.539 174 V HA 0.471 4.589 4.120 -0.003 0.000 0.292 174 V C 0.239 176.489 176.094 0.260 0.000 1.045 174 V CA -0.293 62.154 62.300 0.244 0.000 0.945 174 V CB 1.429 33.380 31.823 0.212 0.000 0.993 174 V HN 0.826 nan 8.190 nan 0.000 0.464 175 Q N 3.298 123.217 119.800 0.199 0.000 2.360 175 Q HA 0.412 4.751 4.340 -0.003 0.000 0.254 175 Q C -1.091 174.969 176.000 0.100 0.000 0.975 175 Q CA -0.722 55.183 55.803 0.171 0.000 0.912 175 Q CB 1.199 29.984 28.738 0.079 0.000 1.212 175 Q HN 0.648 nan 8.270 nan 0.000 0.452 176 L N 5.426 126.676 121.223 0.045 0.000 2.288 176 L HA 0.316 4.654 4.340 -0.003 0.000 0.283 176 L C -1.012 175.812 176.870 -0.075 0.000 1.072 176 L CA -0.003 54.784 54.840 -0.088 0.000 0.862 176 L CB 0.931 42.762 42.059 -0.380 0.000 1.245 176 L HN 0.543 nan 8.230 nan 0.000 0.432 177 D N 4.182 124.596 120.400 0.024 0.000 2.347 177 D HA 0.102 4.740 4.640 -0.003 0.000 0.235 177 D C 1.053 177.377 176.300 0.040 0.000 1.149 177 D CA -0.092 53.938 54.000 0.051 0.000 0.850 177 D CB 1.030 41.928 40.800 0.164 0.000 1.061 177 D HN 0.613 nan 8.370 nan 0.000 0.487 178 L N 3.898 125.143 121.223 0.037 0.000 2.291 178 L HA -0.144 4.194 4.340 -0.003 0.000 0.214 178 L C 1.908 178.822 176.870 0.074 0.000 1.120 178 L CA 0.518 55.387 54.840 0.049 0.000 0.799 178 L CB -0.400 41.732 42.059 0.122 0.000 0.925 178 L HN 0.534 nan 8.230 nan 0.000 0.446 179 Y N 0.387 120.658 120.300 -0.048 0.000 2.114 179 Y HA -0.290 4.259 4.550 -0.002 0.000 0.284 179 Y C 2.858 178.688 175.900 -0.116 0.000 1.143 179 Y CA 1.797 59.829 58.100 -0.114 0.000 1.135 179 Y CB -0.235 38.089 38.460 -0.227 0.000 0.980 179 Y HN 0.170 nan 8.280 nan 0.000 0.499 180 H N -0.191 118.869 119.070 -0.017 0.000 2.357 180 H HA -0.049 4.505 4.556 -0.003 0.000 0.301 180 H C 2.402 177.641 175.328 -0.149 0.000 1.082 180 H CA 1.244 57.212 56.048 -0.133 0.000 1.342 180 H CB -0.985 28.770 29.762 -0.013 0.000 1.389 180 H HN 0.520 nan 8.280 nan 0.000 0.511 181 A N 1.036 123.871 122.820 0.025 0.000 1.908 181 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 181 A C 2.449 179.993 177.584 -0.067 0.000 1.181 181 A CA 2.077 54.097 52.037 -0.029 0.000 0.627 181 A CB -0.471 18.502 19.000 -0.045 0.000 0.818 181 A HN 0.348 nan 8.150 nan 0.000 0.445 182 Q N -0.353 119.388 119.800 -0.097 0.000 2.124 182 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 182 Q C 1.573 177.491 176.000 -0.137 0.000 0.977 182 Q CA 1.779 57.511 55.803 -0.120 0.000 0.850 182 Q CB -0.417 28.239 28.738 -0.135 0.000 0.901 182 Q HN 0.527 nan 8.270 nan 0.000 0.429 183 I N -0.405 120.049 120.570 -0.194 0.000 2.252 183 I HA -0.180 3.988 4.170 -0.003 0.000 0.245 183 I C 1.899 177.945 176.117 -0.117 0.000 1.102 183 I CA 1.293 62.481 61.300 -0.187 0.000 1.385 183 I CB -0.564 37.271 38.000 -0.275 0.000 1.064 183 I HN 0.281 nan 8.210 nan 0.000 0.414 184 M N -1.148 118.386 119.600 -0.110 0.000 2.447 184 M HA 0.028 4.506 4.480 -0.003 0.000 0.266 184 M C 1.173 177.483 176.300 0.016 0.000 1.120 184 M CA 1.310 56.550 55.300 -0.099 0.000 1.166 184 M CB -0.643 31.798 32.600 -0.266 0.000 1.349 184 M HN 0.162 nan 8.290 nan 0.000 0.463 185 D N -0.907 119.497 120.400 0.007 0.000 2.753 185 D HA 0.297 4.935 4.640 -0.003 0.000 0.291 185 D C 1.200 177.498 176.300 -0.004 0.000 1.075 185 D CA 1.184 55.209 54.000 0.042 0.000 0.946 185 D CB 0.718 41.549 40.800 0.053 0.000 1.376 185 D HN 0.310 nan 8.370 nan 0.000 0.482 186 G N 1.664 110.445 108.800 -0.032 0.000 2.645 186 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.246 186 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.246 186 G C -0.225 174.652 174.900 -0.038 0.000 1.322 186 G CA 0.247 45.320 45.100 -0.045 0.000 0.898 186 G HN 0.310 nan 8.290 nan 0.000 0.573 187 D N -1.298 119.079 120.400 -0.038 0.000 2.697 187 D HA -0.145 4.493 4.640 -0.003 0.000 0.235 187 D C 1.595 177.880 176.300 -0.025 0.000 1.167 187 D CA 1.323 55.307 54.000 -0.027 0.000 0.656 187 D CB -1.090 39.698 40.800 -0.019 0.000 1.025 187 D HN 0.764 nan 8.370 nan 0.000 0.419 188 L N -0.585 120.617 121.223 -0.035 0.000 2.093 188 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 188 L C 2.511 179.368 176.870 -0.023 0.000 1.085 188 L CA 1.537 56.349 54.840 -0.046 0.000 0.755 188 L CB -0.561 41.454 42.059 -0.073 0.000 0.904 188 L HN 0.201 nan 8.230 nan 0.000 0.435 189 T N -0.683 113.885 114.554 0.024 0.000 2.708 189 T HA -0.130 4.218 4.350 -0.003 0.000 0.266 189 T C 2.065 176.786 174.700 0.034 0.000 1.037 189 T CA 1.036 63.169 62.100 0.055 0.000 1.146 189 T CB -0.109 68.850 68.868 0.152 0.000 0.865 189 T HN 0.188 nan 8.240 nan 0.000 0.435 190 R N 0.606 121.124 120.500 0.029 0.000 2.115 190 R HA 0.124 4.462 4.340 -0.003 0.000 0.226 190 R C 2.329 178.640 176.300 0.019 0.000 1.100 190 R CA 0.539 56.654 56.100 0.025 0.000 0.980 190 R CB -1.036 29.276 30.300 0.019 0.000 0.875 190 R HN 0.312 nan 8.270 nan 0.000 0.445 191 L N 1.041 122.265 121.223 0.002 0.000 2.027 191 L HA -0.056 4.282 4.340 -0.003 0.000 0.206 191 L C 2.114 178.983 176.870 -0.001 0.000 1.074 191 L CA 1.503 56.339 54.840 -0.006 0.000 0.745 191 L CB -0.452 41.588 42.059 -0.031 0.000 0.898 191 L HN 0.012 nan 8.230 nan 0.000 0.433 192 I N -0.399 120.155 120.570 -0.027 0.000 2.163 192 I HA -0.325 3.843 4.170 -0.003 0.000 0.243 192 I C 2.391 178.586 176.117 0.129 0.000 1.085 192 I CA 1.642 62.937 61.300 -0.009 0.000 1.347 192 I CB -0.365 37.604 38.000 -0.051 0.000 1.044 192 I HN 0.371 nan 8.210 nan 0.000 0.408 193 E N 0.771 121.021 120.200 0.084 0.000 2.077 193 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 193 E C 2.153 178.806 176.600 0.089 0.000 0.989 193 E CA 1.167 57.620 56.400 0.088 0.000 0.800 193 E CB -0.032 29.703 29.700 0.059 0.000 0.746 193 E HN 0.446 nan 8.360 nan 0.000 0.452 194 K N 0.161 120.605 120.400 0.073 0.000 2.097 194 K HA -0.046 4.272 4.320 -0.003 0.000 0.205 194 K C 1.817 178.477 176.600 0.100 0.000 1.050 194 K CA 1.111 57.439 56.287 0.067 0.000 0.938 194 K CB 0.010 32.538 32.500 0.046 0.000 0.718 194 K HN 0.117 nan 8.250 nan 0.000 0.442 195 M N 0.925 120.617 119.600 0.152 0.000 2.561 195 M HA 0.016 4.494 4.480 -0.003 0.000 0.238 195 M C 0.150 176.634 176.300 0.307 0.000 1.131 195 M CA -0.257 55.189 55.300 0.243 0.000 1.046 195 M CB -0.070 32.699 32.600 0.282 0.000 1.532 195 M HN -0.005 nan 8.290 nan 0.000 0.497 196 N N 1.390 120.223 118.700 0.222 0.000 2.359 196 N HA 0.022 4.760 4.740 -0.003 0.000 0.261 196 N C 1.018 176.517 175.510 -0.018 0.000 1.267 196 N CA 1.782 54.890 53.050 0.097 0.000 0.864 196 N CB 0.388 38.922 38.487 0.078 0.000 1.063 196 N HN 0.480 nan 8.380 nan 0.000 0.474 197 G N 1.812 110.507 108.800 -0.174 0.000 2.179 197 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.260 197 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.260 197 G C 0.594 175.449 174.900 -0.075 0.000 0.977 197 G CA 0.622 45.647 45.100 -0.126 0.000 0.641 197 G HN 0.971 nan 8.290 nan 0.000 0.533 198 A N -0.723 122.075 122.820 -0.038 0.000 2.382 198 A HA 0.723 5.042 4.320 -0.003 0.000 0.228 198 A C 0.462 178.152 177.584 0.176 0.000 1.217 198 A CA 0.888 52.978 52.037 0.087 0.000 0.923 198 A CB 0.160 19.245 19.000 0.142 0.000 0.979 198 A HN 1.397 nan 8.150 nan 0.000 0.515 199 F N -2.472 117.542 119.950 0.106 0.000 2.482 199 F HA 0.747 5.272 4.527 -0.003 0.000 0.331 199 F C 0.387 176.311 175.800 0.207 0.000 1.115 199 F CA -0.846 57.226 58.000 0.120 0.000 0.955 199 F CB 1.487 40.514 39.000 0.046 0.000 1.136 199 F HN -0.201 nan 8.300 nan 0.000 0.452 200 S N 0.498 116.400 115.700 0.337 0.000 2.539 200 S HA 0.119 4.587 4.470 -0.003 0.000 0.221 200 S C -0.753 174.165 174.600 0.530 0.000 0.987 200 S CA 0.121 58.522 58.200 0.335 0.000 0.929 200 S CB -0.466 62.868 63.200 0.222 0.000 0.832 200 S HN 0.792 nan 8.310 nan 0.000 0.492 201 H N -0.181 119.145 119.070 0.427 0.000 3.046 201 H HA 0.636 5.190 4.556 -0.003 0.000 0.363 201 H C -1.585 173.909 175.328 0.277 0.000 1.203 201 H CA -0.452 55.826 56.048 0.384 0.000 1.169 201 H CB 1.213 31.114 29.762 0.232 0.000 1.851 201 H HN -0.105 nan 8.280 nan 0.000 0.546 202 V N 4.119 123.819 119.914 -0.357 0.000 2.823 202 V HA 0.484 4.602 4.120 -0.003 0.000 0.312 202 V C -0.615 175.239 176.094 -0.400 0.000 1.072 202 V CA -0.706 61.403 62.300 -0.317 0.000 0.937 202 V CB 1.991 33.630 31.823 -0.307 0.000 1.013 202 V HN 0.765 nan 8.190 nan 0.000 0.430 203 Q N 3.195 122.894 119.800 -0.169 0.000 2.423 203 Q HA 0.786 5.124 4.340 -0.003 0.000 0.278 203 Q C -1.202 174.794 176.000 -0.008 0.000 1.097 203 Q CA -0.714 55.048 55.803 -0.068 0.000 0.809 203 Q CB 3.286 32.017 28.738 -0.011 0.000 1.391 203 Q HN 0.820 nan 8.270 nan 0.000 0.428 204 I N -2.095 118.465 120.570 -0.017 0.000 2.828 204 I HA 1.020 5.188 4.170 -0.003 0.000 0.302 204 I C -1.337 174.686 176.117 -0.157 0.000 1.101 204 I CA -0.976 60.254 61.300 -0.117 0.000 1.031 204 I CB 2.346 40.134 38.000 -0.353 0.000 1.231 204 I HN 0.658 nan 8.210 nan 0.000 0.427 205 A N 2.592 125.309 122.820 -0.172 0.000 2.599 205 A HA 0.629 4.947 4.320 -0.003 0.000 0.294 205 A C -0.509 177.080 177.584 0.009 0.000 1.055 205 A CA -0.228 51.713 52.037 -0.161 0.000 0.683 205 A CB 1.160 20.011 19.000 -0.248 0.000 1.278 205 A HN 1.148 nan 8.150 nan 0.000 0.412 206 S N 0.152 115.821 115.700 -0.051 0.000 2.573 206 S HA 0.514 4.982 4.470 -0.003 0.000 0.277 206 S C -0.023 174.686 174.600 0.182 0.000 1.346 206 S CA -0.187 58.072 58.200 0.098 0.000 1.034 206 S CB 0.737 63.932 63.200 -0.009 0.000 0.879 206 S HN 1.472 nan 8.310 nan 0.000 0.528 207 V N 4.048 124.052 119.914 0.151 0.000 2.495 207 V HA 0.435 4.553 4.120 -0.003 0.000 0.298 207 V C -1.487 174.626 176.094 0.032 0.000 1.031 207 V CA -1.535 60.826 62.300 0.102 0.000 0.871 207 V CB 1.726 33.545 31.823 -0.006 0.000 0.988 207 V HN 0.892 nan 8.190 nan 0.000 0.432 208 P HA 0.159 nan 4.420 nan 0.000 0.264 208 P C 0.218 177.577 177.300 0.099 0.000 1.259 208 P CA 0.274 63.405 63.100 0.052 0.000 0.841 208 P CB 0.745 32.449 31.700 0.007 0.000 1.232 209 D N 0.185 120.577 120.400 -0.012 0.000 2.339 209 D HA 0.053 4.691 4.640 -0.003 0.000 0.217 209 D C 0.687 176.658 176.300 -0.549 0.000 1.050 209 D CA -0.029 53.844 54.000 -0.212 0.000 0.856 209 D CB -0.146 40.548 40.800 -0.177 0.000 0.922 209 D HN 0.032 nan 8.370 nan 0.000 0.518 210 R N 0.760 121.071 120.500 -0.314 0.000 3.423 210 R HA -0.164 4.175 4.340 -0.003 0.000 0.271 210 R C -0.424 175.649 176.300 -0.379 0.000 1.093 210 R CA 0.421 56.253 56.100 -0.447 0.000 0.730 210 R CB -1.434 28.498 30.300 -0.613 0.000 1.190 210 R HN 0.280 nan 8.270 nan 0.000 0.437 211 H N -0.170 118.836 119.070 -0.108 0.000 3.247 211 H HA 0.266 4.820 4.556 -0.003 0.000 0.262 211 H C 0.227 175.229 175.328 -0.543 0.000 1.646 211 H CA -0.842 55.107 56.048 -0.165 0.000 1.600 211 H CB -0.008 29.682 29.762 -0.120 0.000 1.635 211 H HN 0.119 nan 8.280 nan 0.000 0.915 212 E N 2.424 122.209 120.200 -0.690 0.000 2.604 212 E HA -0.029 4.319 4.350 -0.003 0.000 0.267 212 E C -1.912 174.211 176.600 -0.794 0.000 0.970 212 E CA -0.580 55.112 56.400 -1.180 0.000 0.956 212 E CB 0.169 29.524 29.700 -0.576 0.000 0.939 212 E HN 0.305 nan 8.360 nan 0.000 0.465 213 P HA 0.046 nan 4.420 nan 0.000 0.226 213 P C -0.934 176.164 177.300 -0.336 0.000 1.758 213 P CA 0.157 62.822 63.100 -0.725 0.000 0.896 213 P CB -0.046 30.936 31.700 -1.197 0.000 1.784 214 D N -0.928 119.355 120.400 -0.196 0.000 2.582 214 D HA 0.061 4.699 4.640 -0.003 0.000 0.246 214 D C 0.074 176.377 176.300 0.006 0.000 1.334 214 D CA -0.254 53.739 54.000 -0.011 0.000 0.805 214 D CB 0.221 41.068 40.800 0.079 0.000 1.087 214 D HN 0.370 nan 8.370 nan 0.000 0.499 215 E N -0.884 119.311 120.200 -0.008 0.000 2.449 215 E HA 0.567 4.915 4.350 -0.003 0.000 0.278 215 E C 0.216 176.825 176.600 0.016 0.000 0.992 215 E CA -0.943 55.462 56.400 0.008 0.000 0.807 215 E CB 1.879 31.586 29.700 0.012 0.000 1.350 215 E HN 0.137 nan 8.360 nan 0.000 0.462 216 G N 1.153 109.960 108.800 0.011 0.000 2.627 216 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.214 216 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.214 216 G C 0.471 175.356 174.900 -0.025 0.000 1.331 216 G CA 0.115 45.217 45.100 0.003 0.000 0.891 216 G HN 0.883 nan 8.290 nan 0.000 0.539 217 E N -0.692 119.484 120.200 -0.042 0.000 2.358 217 E HA 0.137 4.485 4.350 -0.003 0.000 0.195 217 E C 1.114 177.644 176.600 -0.117 0.000 1.010 217 E CA 0.359 56.717 56.400 -0.070 0.000 0.856 217 E CB 0.093 29.752 29.700 -0.067 0.000 0.795 217 E HN 0.526 nan 8.360 nan 0.000 0.504 218 L N 1.914 123.037 121.223 -0.166 0.000 2.343 218 L HA 0.267 4.606 4.340 -0.003 0.000 0.275 218 L C 0.020 176.718 176.870 -0.288 0.000 1.056 218 L CA -0.994 53.662 54.840 -0.307 0.000 0.804 218 L CB 1.046 42.753 42.059 -0.587 0.000 1.203 218 L HN -0.028 nan 8.230 nan 0.000 0.440 219 N N 1.207 119.747 118.700 -0.266 0.000 2.767 219 N HA 0.082 4.821 4.740 -0.003 0.000 0.238 219 N C 0.375 175.749 175.510 -0.227 0.000 1.083 219 N CA -0.010 52.941 53.050 -0.165 0.000 0.964 219 N CB 0.239 38.668 38.487 -0.097 0.000 1.252 219 N HN 0.374 nan 8.380 nan 0.000 0.512 220 Y N 3.037 123.193 120.300 -0.240 0.000 2.224 220 Y HA 0.013 4.562 4.550 -0.003 0.000 0.289 220 Y C -0.661 174.703 175.900 -0.893 0.000 1.146 220 Y CA 0.992 58.750 58.100 -0.570 0.000 1.182 220 Y CB -0.949 37.143 38.460 -0.612 0.000 0.983 220 Y HN 0.505 nan 8.280 nan 0.000 0.524 221 P HA -0.246 nan 4.420 nan 0.000 0.216 221 P C 1.318 178.650 177.300 0.052 0.000 1.153 221 P CA 1.691 64.785 63.100 -0.009 0.000 0.858 221 P CB -0.264 31.550 31.700 0.189 0.000 0.789 222 Y N 0.314 120.570 120.300 -0.073 0.000 2.145 222 Y HA -0.174 4.374 4.550 -0.003 0.000 0.286 222 Y C 2.066 177.947 175.900 -0.032 0.000 1.145 222 Y CA 1.499 59.581 58.100 -0.030 0.000 1.148 222 Y CB -1.112 37.312 38.460 -0.061 0.000 0.981 222 Y HN -0.213 nan 8.280 nan 0.000 0.507 223 L N -1.214 119.933 121.223 -0.128 0.000 2.131 223 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 223 L C 2.184 179.061 176.870 0.013 0.000 1.092 223 L CA 0.889 55.642 54.840 -0.145 0.000 0.759 223 L CB -0.689 41.288 42.059 -0.137 0.000 0.903 223 L HN 0.187 nan 8.230 nan 0.000 0.435 224 F N 0.211 120.216 119.950 0.093 0.000 2.171 224 F HA -0.214 4.311 4.527 -0.003 0.000 0.300 224 F C 2.994 178.824 175.800 0.050 0.000 1.090 224 F CA 1.194 59.260 58.000 0.109 0.000 1.293 224 F CB -1.493 37.629 39.000 0.202 0.000 1.013 224 F HN 0.193 nan 8.300 nan 0.000 0.486 225 S N -0.097 115.692 115.700 0.149 0.000 2.402 225 S HA -0.110 4.358 4.470 -0.003 0.000 0.229 225 S C 2.089 176.649 174.600 -0.067 0.000 1.021 225 S CA 1.246 59.467 58.200 0.035 0.000 0.974 225 S CB -1.079 62.107 63.200 -0.022 0.000 0.800 225 S HN 0.129 nan 8.310 nan 0.000 0.484 226 V N 2.342 122.133 119.914 -0.205 0.000 2.295 226 V HA -0.124 3.994 4.120 -0.003 0.000 0.246 226 V C 2.623 178.724 176.094 0.012 0.000 1.049 226 V CA 1.871 64.080 62.300 -0.153 0.000 1.024 226 V CB -0.943 30.752 31.823 -0.214 0.000 0.648 226 V HN 0.465 nan 8.190 nan 0.000 0.447 227 L N -0.401 120.867 121.223 0.075 0.000 2.042 227 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 227 L C 2.801 179.782 176.870 0.185 0.000 1.076 227 L CA 1.486 56.426 54.840 0.168 0.000 0.749 227 L CB -0.677 41.500 42.059 0.198 0.000 0.893 227 L HN 0.330 nan 8.230 nan 0.000 0.432 228 E N 0.032 120.321 120.200 0.149 0.000 2.077 228 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 228 E C 2.406 179.049 176.600 0.073 0.000 0.989 228 E CA 1.672 58.142 56.400 0.117 0.000 0.800 228 E CB -0.321 29.462 29.700 0.137 0.000 0.746 228 E HN 0.551 nan 8.360 nan 0.000 0.452 229 S N 0.799 116.534 115.700 0.058 0.000 2.399 229 S HA -0.124 4.344 4.470 -0.003 0.000 0.231 229 S C 2.095 176.721 174.600 0.044 0.000 1.022 229 S CA 1.427 59.651 58.200 0.040 0.000 0.983 229 S CB -0.609 62.603 63.200 0.019 0.000 0.803 229 S HN 0.164 nan 8.310 nan 0.000 0.480 230 V N -1.903 118.052 119.914 0.068 0.000 3.623 230 V HA 0.599 4.717 4.120 -0.003 0.000 0.271 230 V C 1.459 177.585 176.094 0.053 0.000 1.248 230 V CA 0.142 62.485 62.300 0.072 0.000 1.156 230 V CB -1.179 30.714 31.823 0.117 0.000 0.870 230 V HN 0.882 nan 8.190 nan 0.000 0.453 231 G N -0.280 108.544 108.800 0.039 0.000 2.160 231 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.244 231 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.244 231 G C -0.184 174.701 174.900 -0.027 0.000 1.022 231 G CA 0.333 45.420 45.100 -0.022 0.000 0.741 231 G HN 0.992 nan 8.290 nan 0.000 0.508 232 Y N 1.117 121.374 120.300 -0.072 0.000 2.544 232 Y HA 0.507 5.056 4.550 -0.003 0.000 0.330 232 Y C 1.148 176.978 175.900 -0.115 0.000 1.136 232 Y CA -0.475 57.579 58.100 -0.077 0.000 1.417 232 Y CB 0.559 39.054 38.460 0.059 0.000 1.229 232 Y HN 0.110 nan 8.280 nan 0.000 0.532 233 R N 4.562 124.626 120.500 -0.727 0.000 2.629 233 R HA 0.248 4.586 4.340 -0.003 0.000 0.408 233 R C 0.550 176.421 176.300 -0.714 0.000 1.057 233 R CA 0.293 56.023 56.100 -0.617 0.000 1.119 233 R CB 0.456 30.509 30.300 -0.412 0.000 1.403 233 R HN 0.885 nan 8.270 nan 0.000 0.576 234 G N -0.112 107.914 108.800 -1.291 0.000 2.504 234 G HA2 0.255 4.213 3.960 -0.003 0.000 0.257 234 G HA3 0.255 4.213 3.960 -0.003 0.000 0.257 234 G C -0.849 173.856 174.900 -0.325 0.000 1.451 234 G CA -0.369 44.349 45.100 -0.637 0.000 1.059 234 G HN 0.075 nan 8.290 nan 0.000 0.550 235 W N -2.003 119.383 121.300 0.142 0.000 2.578 235 W HA 0.547 5.205 4.660 -0.003 0.000 0.353 235 W C -0.591 176.039 176.519 0.184 0.000 1.088 235 W CA -0.542 56.908 57.345 0.176 0.000 1.235 235 W CB 1.867 31.474 29.460 0.245 0.000 1.362 235 W HN 0.162 nan 8.180 nan 0.000 0.592 236 V N 2.549 122.619 119.914 0.260 0.000 2.326 236 V HA 0.538 4.656 4.120 -0.003 0.000 0.281 236 V C 0.402 176.634 176.094 0.231 0.000 1.015 236 V CA -0.925 61.414 62.300 0.065 0.000 0.823 236 V CB 0.604 32.310 31.823 -0.195 0.000 1.009 236 V HN 0.674 nan 8.190 nan 0.000 0.436 237 G N 2.668 111.537 108.800 0.114 0.000 2.370 237 G HA2 0.312 4.270 3.960 -0.003 0.000 0.272 237 G HA3 0.312 4.270 3.960 -0.003 0.000 0.272 237 G C 0.031 175.009 174.900 0.130 0.000 1.208 237 G CA -0.257 44.961 45.100 0.196 0.000 0.856 237 G HN 0.786 nan 8.290 nan 0.000 0.500 238 C N 2.713 122.071 119.300 0.096 0.000 2.484 238 C HA 0.252 4.711 4.460 -0.003 0.000 0.494 238 C C 1.051 175.918 174.990 -0.205 0.000 1.052 238 C CA -0.588 58.443 59.018 0.022 0.000 1.307 238 C CB -1.526 26.246 27.740 0.054 0.000 1.464 238 C HN 0.786 nan 8.230 nan 0.000 0.564 239 E N 2.617 122.753 120.200 -0.107 0.000 2.028 239 E HA 0.214 4.562 4.350 -0.003 0.000 0.275 239 E C -0.752 175.759 176.600 -0.148 0.000 1.171 239 E CA -0.182 56.127 56.400 -0.151 0.000 1.186 239 E CB 0.116 29.768 29.700 -0.080 0.000 1.256 239 E HN 0.775 nan 8.360 nan 0.000 0.474 240 Y N -0.264 119.931 120.300 -0.176 0.000 2.570 240 Y HA 0.523 5.071 4.550 -0.003 0.000 0.345 240 Y C -0.697 175.129 175.900 -0.122 0.000 1.014 240 Y CA -1.767 56.214 58.100 -0.198 0.000 1.063 240 Y CB 0.667 39.005 38.460 -0.203 0.000 1.272 240 Y HN -0.092 nan 8.280 nan 0.000 0.477 241 N N 3.545 122.350 118.700 0.175 0.000 2.420 241 N HA 0.304 5.042 4.740 -0.003 0.000 0.249 241 N C -2.889 172.850 175.510 0.381 0.000 1.033 241 N CA -1.650 51.507 53.050 0.178 0.000 0.944 241 N CB 1.156 39.726 38.487 0.138 0.000 1.113 241 N HN 0.429 nan 8.380 nan 0.000 0.502 242 P HA 0.070 nan 4.420 nan 0.000 0.265 242 P C 0.940 178.242 177.300 0.003 0.000 1.187 242 P CA -0.036 63.193 63.100 0.216 0.000 0.766 242 P CB 1.010 32.764 31.700 0.090 0.000 0.820 243 R N 1.738 122.133 120.500 -0.175 0.000 2.103 243 R HA -0.074 4.264 4.340 -0.003 0.000 0.242 243 R C 1.442 177.623 176.300 -0.198 0.000 1.142 243 R CA 1.944 57.794 56.100 -0.418 0.000 0.960 243 R CB -0.417 29.693 30.300 -0.316 0.000 0.858 243 R HN 0.675 nan 8.270 nan 0.000 0.439 244 G N -0.597 108.148 108.800 -0.092 0.000 3.321 244 G HA2 0.133 4.091 3.960 -0.003 0.000 0.169 244 G HA3 0.133 4.091 3.960 -0.003 0.000 0.169 244 G C -1.271 173.615 174.900 -0.024 0.000 1.153 244 G CA -0.696 44.374 45.100 -0.048 0.000 1.007 244 G HN 0.005 nan 8.290 nan 0.000 0.668 245 K N 0.820 121.213 120.400 -0.011 0.000 2.451 245 K HA 0.241 4.559 4.320 -0.003 0.000 0.280 245 K C 1.516 178.106 176.600 -0.016 0.000 1.020 245 K CA 0.583 56.867 56.287 -0.005 0.000 1.008 245 K CB 0.555 33.063 32.500 0.013 0.000 0.917 245 K HN 0.331 nan 8.250 nan 0.000 0.478 246 T N 3.675 118.187 114.554 -0.070 0.000 2.624 246 T HA -0.201 4.147 4.350 -0.003 0.000 0.268 246 T C 1.118 175.772 174.700 -0.077 0.000 1.041 246 T CA 2.000 63.993 62.100 -0.179 0.000 1.159 246 T CB -0.179 68.339 68.868 -0.583 0.000 0.863 246 T HN 0.670 nan 8.240 nan 0.000 0.434 247 E N 0.854 121.053 120.200 -0.001 0.000 2.204 247 E HA -0.008 4.341 4.350 -0.003 0.000 0.194 247 E C 2.447 179.089 176.600 0.070 0.000 0.989 247 E CA 0.740 57.190 56.400 0.084 0.000 0.824 247 E CB -0.202 29.578 29.700 0.133 0.000 0.756 247 E HN 0.301 nan 8.360 nan 0.000 0.477 248 S N -0.332 115.398 115.700 0.050 0.000 2.474 248 S HA -0.044 4.424 4.470 -0.003 0.000 0.235 248 S C 1.765 176.400 174.600 0.059 0.000 0.997 248 S CA 0.896 59.123 58.200 0.045 0.000 0.949 248 S CB 0.036 63.253 63.200 0.028 0.000 0.766 248 S HN 0.440 nan 8.310 nan 0.000 0.517 249 G N 0.317 109.168 108.800 0.085 0.000 3.088 249 G HA2 0.220 4.178 3.960 -0.003 0.000 0.217 249 G HA3 0.220 4.178 3.960 -0.003 0.000 0.217 249 G C 0.759 175.793 174.900 0.224 0.000 1.159 249 G CA -0.223 44.960 45.100 0.139 0.000 0.760 249 G HN 0.431 nan 8.290 nan 0.000 0.550 250 L N 0.985 122.287 121.223 0.131 0.000 2.627 250 L HA 0.207 4.545 4.340 -0.003 0.000 0.232 250 L C 2.705 179.511 176.870 -0.106 0.000 1.150 250 L CA 0.005 54.847 54.840 0.004 0.000 0.917 250 L CB 0.168 42.259 42.059 0.054 0.000 1.104 250 L HN 0.248 nan 8.230 nan 0.000 0.445 251 A N 1.309 124.139 122.820 0.016 0.000 1.978 251 A HA -0.208 4.110 4.320 -0.003 0.000 0.220 251 A C 2.074 179.668 177.584 0.017 0.000 1.170 251 A CA 1.574 53.616 52.037 0.008 0.000 0.636 251 A CB -0.674 18.361 19.000 0.059 0.000 0.810 251 A HN 0.782 nan 8.150 nan 0.000 0.448 252 W N -1.773 119.587 121.300 0.100 0.000 2.392 252 W HA -0.139 4.520 4.660 -0.003 0.000 0.279 252 W C 1.502 178.159 176.519 0.230 0.000 1.225 252 W CA 1.073 58.504 57.345 0.143 0.000 1.233 252 W CB -0.888 28.639 29.460 0.111 0.000 1.122 252 W HN 0.360 nan 8.180 nan 0.000 0.561 253 F N 2.392 121.686 119.950 -1.093 0.000 2.743 253 F HA 0.375 4.901 4.527 -0.003 0.000 0.297 253 F C 2.424 177.907 175.800 -0.527 0.000 1.131 253 F CA 0.677 57.956 58.000 -1.201 0.000 1.426 253 F CB -0.657 37.296 39.000 -1.745 0.000 1.116 253 F HN -0.095 nan 8.300 nan 0.000 0.583 254 A N 1.503 124.052 122.820 -0.451 0.000 1.903 254 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 254 A C -0.076 177.213 177.584 -0.491 0.000 1.191 254 A CA 2.074 53.857 52.037 -0.424 0.000 0.638 254 A CB -2.164 16.696 19.000 -0.234 0.000 0.823 254 A HN 0.368 nan 8.150 nan 0.000 0.451 255 P HA -0.098 nan 4.420 nan 0.000 0.222 255 P C 0.305 177.163 177.300 -0.736 0.000 1.147 255 P CA 0.988 63.708 63.100 -0.633 0.000 0.790 255 P CB -0.115 31.111 31.700 -0.789 0.000 0.780 256 Y N -1.631 118.392 120.300 -0.461 0.000 2.458 256 Y HA 0.232 4.780 4.550 -0.003 0.000 0.256 256 Y C 1.274 176.781 175.900 -0.654 0.000 1.159 256 Y CA -0.568 57.285 58.100 -0.412 0.000 1.261 256 Y CB -0.451 37.920 38.460 -0.148 0.000 1.119 256 Y HN -0.241 nan 8.280 nan 0.000 0.524 257 R N 1.683 121.675 120.500 -0.847 0.000 2.802 257 R HA 0.264 4.602 4.340 -0.003 0.000 0.264 257 R C 0.633 176.752 176.300 -0.301 0.000 0.996 257 R CA 1.501 57.144 56.100 -0.762 0.000 1.123 257 R CB -0.459 29.498 30.300 -0.572 0.000 0.996 257 R HN 0.495 nan 8.270 nan 0.000 0.444 258 D N 0.000 120.310 120.400 -0.150 0.000 6.856 258 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 258 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 258 D CB 0.000 40.764 40.800 -0.060 0.000 0.688 258 D HN 0.000 nan 8.370 nan 0.000 0.683