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 1vyj_1_E DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYScVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI ScAKDGVKFS ASGELGNGNI KLSQTSNVDK EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIED 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 F N 4.519 124.390 119.950 -0.131 0.000 2.415 2 F HA 0.782 5.309 4.527 0.000 0.000 0.348 2 F C -0.793 174.874 175.800 -0.222 0.000 1.119 2 F CA -0.267 57.611 58.000 -0.203 0.000 1.069 2 F CB 0.902 39.795 39.000 -0.178 0.000 1.124 2 F HN 0.712 nan 8.300 nan 0.000 0.472 3 E N 5.404 125.171 120.200 -0.722 0.000 2.275 3 E HA 0.738 5.089 4.350 0.000 0.000 0.270 3 E C -2.162 173.855 176.600 -0.973 0.000 0.882 3 E CA -0.932 54.914 56.400 -0.923 0.000 0.758 3 E CB 1.785 31.217 29.700 -0.447 0.000 1.195 3 E HN 0.846 nan 8.360 nan 0.000 0.419 4 A N 3.987 126.238 122.820 -0.949 0.000 2.454 4 A HA 0.792 5.112 4.320 0.000 0.000 0.302 4 A C -1.133 176.348 177.584 -0.172 0.000 1.079 4 A CA -0.837 50.889 52.037 -0.518 0.000 0.731 4 A CB 1.817 20.410 19.000 -0.678 0.000 1.299 4 A HN 0.693 nan 8.150 nan 0.000 0.413 5 R N 0.886 121.447 120.500 0.103 0.000 2.621 5 R HA 0.710 5.050 4.340 0.000 0.000 0.284 5 R C -2.496 174.016 176.300 0.354 0.000 0.998 5 R CA -0.624 55.582 56.100 0.177 0.000 0.895 5 R CB 1.505 31.854 30.300 0.081 0.000 1.195 5 R HN 0.613 nan 8.270 nan 0.000 0.450 6 L N 5.258 126.635 121.223 0.257 0.000 2.441 6 L HA 0.318 4.658 4.340 0.000 0.000 0.270 6 L C 0.004 176.933 176.870 0.098 0.000 0.973 6 L CA -0.281 54.660 54.840 0.167 0.000 0.842 6 L CB 2.277 44.419 42.059 0.138 0.000 1.239 6 L HN 0.652 nan 8.230 nan 0.000 0.406 7 V N 2.355 122.308 119.914 0.065 0.000 2.453 7 V HA -0.057 4.063 4.120 0.000 0.000 0.247 7 V C 1.060 177.170 176.094 0.026 0.000 1.048 7 V CA 1.115 63.444 62.300 0.047 0.000 1.049 7 V CB -0.482 31.363 31.823 0.038 0.000 0.672 7 V HN 0.745 nan 8.190 nan 0.000 0.457 8 Q N 0.695 120.500 119.800 0.009 0.000 2.664 8 Q HA 0.197 4.537 4.340 0.000 0.000 0.223 8 Q C 1.542 177.541 176.000 -0.001 0.000 1.298 8 Q CA 0.235 56.035 55.803 -0.004 0.000 0.965 8 Q CB 0.554 29.282 28.738 -0.018 0.000 1.510 8 Q HN 0.562 nan 8.270 nan 0.000 0.567 9 G N 0.876 109.678 108.800 0.004 0.000 2.501 9 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 9 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 9 G C 1.453 176.339 174.900 -0.022 0.000 1.114 9 G CA 1.071 46.171 45.100 0.000 0.000 0.757 9 G HN 0.600 nan 8.290 nan 0.000 0.559 10 S N 0.022 115.707 115.700 -0.025 0.000 2.461 10 S HA 0.119 4.590 4.470 0.000 0.000 0.228 10 S C 2.186 176.781 174.600 -0.009 0.000 1.005 10 S CA 0.217 58.399 58.200 -0.029 0.000 0.942 10 S CB -0.171 63.014 63.200 -0.025 0.000 0.776 10 S HN 0.343 nan 8.310 nan 0.000 0.514 11 I N 0.735 121.303 120.570 -0.004 0.000 2.286 11 I HA -0.128 4.042 4.170 0.000 0.000 0.248 11 I C 2.389 178.527 176.117 0.035 0.000 1.115 11 I CA 1.143 62.445 61.300 0.004 0.000 1.392 11 I CB -0.244 37.742 38.000 -0.024 0.000 1.065 11 I HN 0.325 nan 8.210 nan 0.000 0.418 12 L N 0.602 121.856 121.223 0.050 0.000 2.209 12 L HA -0.057 4.283 4.340 0.000 0.000 0.207 12 L C 2.289 179.213 176.870 0.089 0.000 1.094 12 L CA 1.526 56.430 54.840 0.107 0.000 0.790 12 L CB -0.420 41.723 42.059 0.139 0.000 0.932 12 L HN -0.007 nan 8.230 nan 0.000 0.447 13 K N -0.042 120.376 120.400 0.031 0.000 1.991 13 K HA -0.210 4.110 4.320 0.000 0.000 0.212 13 K C 2.025 178.644 176.600 0.032 0.000 1.049 13 K CA 2.112 58.405 56.287 0.010 0.000 0.932 13 K CB -0.271 32.204 32.500 -0.041 0.000 0.717 13 K HN 0.242 nan 8.250 nan 0.000 0.441 14 K N 0.634 121.049 120.400 0.025 0.000 2.074 14 K HA -0.165 4.155 4.320 0.000 0.000 0.209 14 K C 2.134 178.764 176.600 0.051 0.000 1.048 14 K CA 1.552 57.856 56.287 0.028 0.000 0.926 14 K CB -0.330 32.181 32.500 0.017 0.000 0.713 14 K HN -0.043 nan 8.250 nan 0.000 0.444 15 V N 1.497 121.455 119.914 0.074 0.000 2.343 15 V HA -0.222 3.898 4.120 0.000 0.000 0.247 15 V C 2.207 178.378 176.094 0.129 0.000 1.051 15 V CA 1.477 63.834 62.300 0.096 0.000 1.036 15 V CB -0.312 31.586 31.823 0.124 0.000 0.654 15 V HN 0.241 nan 8.190 nan 0.000 0.451 16 L N -0.358 120.958 121.223 0.155 0.000 2.046 16 L HA -0.192 4.148 4.340 0.000 0.000 0.208 16 L C 2.520 179.461 176.870 0.119 0.000 1.077 16 L CA 1.741 56.682 54.840 0.168 0.000 0.747 16 L CB -0.334 41.824 42.059 0.165 0.000 0.896 16 L HN 0.307 nan 8.230 nan 0.000 0.432 17 E N -0.519 119.733 120.200 0.086 0.000 2.268 17 E HA -0.149 4.201 4.350 0.000 0.000 0.195 17 E C 1.993 178.642 176.600 0.081 0.000 0.995 17 E CA 1.009 57.450 56.400 0.067 0.000 0.836 17 E CB 0.003 29.727 29.700 0.040 0.000 0.763 17 E HN 0.446 nan 8.360 nan 0.000 0.491 18 A N -0.579 122.297 122.820 0.094 0.000 2.123 18 A HA 0.076 4.396 4.320 0.000 0.000 0.214 18 A C 1.827 179.527 177.584 0.192 0.000 1.152 18 A CA 0.497 52.609 52.037 0.125 0.000 0.728 18 A CB -0.018 19.054 19.000 0.120 0.000 0.814 18 A HN 0.289 nan 8.150 nan 0.000 0.464 19 L N -1.188 120.126 121.223 0.152 0.000 2.467 19 L HA 0.020 4.360 4.340 0.000 0.000 0.213 19 L C 2.266 179.204 176.870 0.113 0.000 1.053 19 L CA 0.926 55.853 54.840 0.146 0.000 0.847 19 L CB -0.080 42.040 42.059 0.103 0.000 1.075 19 L HN 0.386 nan 8.230 nan 0.000 0.479 20 K N -0.695 119.767 120.400 0.103 0.000 2.280 20 K HA -0.117 4.204 4.320 0.000 0.000 0.202 20 K C 1.149 177.780 176.600 0.053 0.000 1.047 20 K CA 1.442 57.777 56.287 0.080 0.000 0.942 20 K CB -0.247 32.300 32.500 0.079 0.000 0.739 20 K HN 0.042 nan 8.250 nan 0.000 0.457 21 D N -0.089 120.351 120.400 0.067 0.000 2.213 21 D HA -0.009 4.631 4.640 0.000 0.000 0.205 21 D C 1.503 177.708 176.300 -0.159 0.000 0.961 21 D CA 0.495 54.525 54.000 0.051 0.000 0.853 21 D CB 0.091 41.016 40.800 0.208 0.000 0.967 21 D HN 0.170 nan 8.370 nan 0.000 0.496 22 L N 0.263 121.409 121.223 -0.129 0.000 2.130 22 L HA 0.222 4.562 4.340 0.000 0.000 0.200 22 L C 0.519 177.290 176.870 -0.165 0.000 1.075 22 L CA 0.769 55.426 54.840 -0.305 0.000 0.768 22 L CB 0.181 42.264 42.059 0.039 0.000 0.933 22 L HN -0.049 nan 8.230 nan 0.000 0.451 23 I N -1.832 118.721 120.570 -0.028 0.000 2.689 23 I HA 0.314 4.484 4.170 0.000 0.000 0.299 23 I C 0.023 176.152 176.117 0.020 0.000 1.059 23 I CA -0.630 60.672 61.300 0.003 0.000 1.055 23 I CB 1.797 39.817 38.000 0.033 0.000 1.243 23 I HN 0.218 nan 8.210 nan 0.000 0.425 24 N N 4.200 122.915 118.700 0.025 0.000 2.258 24 N HA -0.015 4.725 4.740 0.000 0.000 0.183 24 N C -0.052 175.492 175.510 0.056 0.000 1.029 24 N CA 0.508 53.578 53.050 0.035 0.000 0.857 24 N CB 0.160 38.665 38.487 0.029 0.000 1.008 24 N HN 0.818 nan 8.380 nan 0.000 0.433 25 E N 0.340 120.573 120.200 0.056 0.000 2.314 25 E HA 0.730 5.080 4.350 0.000 0.000 0.272 25 E C -1.551 175.085 176.600 0.059 0.000 0.884 25 E CA -1.163 55.282 56.400 0.075 0.000 0.753 25 E CB 2.762 32.504 29.700 0.070 0.000 1.213 25 E HN 0.182 nan 8.360 nan 0.000 0.432 26 A N 0.983 123.851 122.820 0.079 0.000 2.530 26 A HA 0.654 4.974 4.320 0.000 0.000 0.288 26 A C -1.090 176.544 177.584 0.083 0.000 1.172 26 A CA -0.648 51.401 52.037 0.021 0.000 0.733 26 A CB 1.667 20.613 19.000 -0.089 0.000 1.320 26 A HN 0.874 nan 8.150 nan 0.000 0.419 27 C N 0.212 119.527 119.300 0.025 0.000 2.281 27 C HA 0.786 5.246 4.460 0.000 0.000 0.325 27 C C -1.014 174.006 174.990 0.049 0.000 1.282 27 C CA -1.004 58.074 59.018 0.100 0.000 1.640 27 C CB -1.275 26.501 27.740 0.059 0.000 2.288 27 C HN 0.578 nan 8.230 nan 0.000 0.507 28 W N 4.063 125.353 121.300 -0.016 0.000 2.303 28 W HA 0.318 4.979 4.660 0.000 0.000 0.318 28 W C 0.238 176.720 176.519 -0.061 0.000 1.362 28 W CA 0.214 57.543 57.345 -0.026 0.000 1.234 28 W CB 0.443 29.895 29.460 -0.013 0.000 1.248 28 W HN 0.589 nan 8.180 nan 0.000 0.546 29 D N 4.536 124.980 120.400 0.073 0.000 2.443 29 D HA 0.193 4.833 4.640 0.000 0.000 0.221 29 D C 0.079 176.369 176.300 -0.016 0.000 1.097 29 D CA -0.141 53.866 54.000 0.011 0.000 0.865 29 D CB 0.769 41.556 40.800 -0.022 0.000 1.034 29 D HN 0.066 nan 8.370 nan 0.000 0.511 30 I N 1.807 122.319 120.570 -0.097 0.000 2.396 30 I HA 0.249 4.419 4.170 0.000 0.000 0.292 30 I C 0.957 176.996 176.117 -0.130 0.000 0.999 30 I CA -0.318 60.850 61.300 -0.221 0.000 1.310 30 I CB 1.081 38.687 38.000 -0.656 0.000 1.404 30 I HN 0.226 nan 8.210 nan 0.000 0.496 31 S N 2.378 118.061 115.700 -0.028 0.000 2.688 31 S HA 0.283 4.753 4.470 0.000 0.000 0.275 31 S C 0.597 175.284 174.600 0.145 0.000 1.175 31 S CA -0.124 58.093 58.200 0.029 0.000 0.818 31 S CB 1.459 64.670 63.200 0.018 0.000 1.157 31 S HN 0.628 nan 8.310 nan 0.000 0.482 32 S N 0.577 116.350 115.700 0.121 0.000 2.474 32 S HA -0.081 4.389 4.470 0.000 0.000 0.235 32 S C 1.437 176.093 174.600 0.092 0.000 0.997 32 S CA 1.211 59.518 58.200 0.178 0.000 0.949 32 S CB -1.010 62.252 63.200 0.103 0.000 0.766 32 S HN 0.925 nan 8.310 nan 0.000 0.517 33 S N 0.347 116.063 115.700 0.027 0.000 2.503 33 S HA 0.599 5.069 4.470 0.000 0.000 0.217 33 S C 1.176 175.711 174.600 -0.108 0.000 0.999 33 S CA 0.008 58.184 58.200 -0.039 0.000 0.914 33 S CB -0.031 63.159 63.200 -0.016 0.000 0.782 33 S HN 1.146 nan 8.310 nan 0.000 0.520 34 G N 0.480 109.230 108.800 -0.083 0.000 2.247 34 G HA2 0.188 4.148 3.960 0.000 0.000 0.229 34 G HA3 0.188 4.148 3.960 0.000 0.000 0.229 34 G C -1.638 173.311 174.900 0.081 0.000 1.345 34 G CA -0.441 44.566 45.100 -0.155 0.000 1.100 34 G HN 0.393 nan 8.290 nan 0.000 0.473 35 V N 1.780 121.783 119.914 0.148 0.000 2.459 35 V HA 0.761 4.881 4.120 0.000 0.000 0.295 35 V C -0.557 175.599 176.094 0.103 0.000 1.029 35 V CA -0.801 61.613 62.300 0.190 0.000 0.874 35 V CB 1.536 33.592 31.823 0.389 0.000 0.985 35 V HN 0.679 nan 8.190 nan 0.000 0.438 36 N N 3.445 122.165 118.700 0.034 0.000 2.242 36 N HA 0.778 5.518 4.740 0.000 0.000 0.292 36 N C -1.508 173.906 175.510 -0.161 0.000 1.125 36 N CA -0.470 52.541 53.050 -0.066 0.000 0.783 36 N CB 2.635 41.089 38.487 -0.055 0.000 1.558 36 N HN 0.680 nan 8.380 nan 0.000 0.472 37 L N 0.679 121.755 121.223 -0.246 0.000 2.562 37 L HA 0.453 4.793 4.340 0.000 0.000 0.266 37 L C -1.659 175.062 176.870 -0.249 0.000 0.949 37 L CA -0.294 54.335 54.840 -0.353 0.000 0.879 37 L CB 1.648 43.295 42.059 -0.687 0.000 1.278 37 L HN 0.479 nan 8.230 nan 0.000 0.404 38 Q N 3.610 123.294 119.800 -0.194 0.000 2.285 38 Q HA 0.686 5.026 4.340 0.000 0.000 0.269 38 Q C -1.870 174.053 176.000 -0.128 0.000 1.030 38 Q CA -0.277 55.436 55.803 -0.150 0.000 0.788 38 Q CB 2.267 30.929 28.738 -0.127 0.000 1.266 38 Q HN 0.673 nan 8.270 nan 0.000 0.438 39 S N 3.719 119.355 115.700 -0.108 0.000 2.552 39 S HA 0.584 5.054 4.470 0.000 0.000 0.272 39 S C -1.279 173.298 174.600 -0.038 0.000 1.150 39 S CA -0.611 57.543 58.200 -0.077 0.000 0.849 39 S CB 1.385 64.544 63.200 -0.067 0.000 1.113 39 S HN 0.671 nan 8.310 nan 0.000 0.458 40 M N 3.306 122.885 119.600 -0.036 0.000 2.444 40 M HA 0.356 4.836 4.480 0.000 0.000 0.319 40 M C 0.304 176.660 176.300 0.093 0.000 1.183 40 M CA -0.860 54.455 55.300 0.025 0.000 1.032 40 M CB 0.856 33.422 32.600 -0.057 0.000 1.569 40 M HN 0.839 nan 8.290 nan 0.000 0.468 41 D N 0.848 121.346 120.400 0.164 0.000 2.346 41 D HA 0.062 4.702 4.640 0.000 0.000 0.249 41 D C 0.487 176.883 176.300 0.160 0.000 1.308 41 D CA -0.214 53.873 54.000 0.145 0.000 0.987 41 D CB 0.349 41.269 40.800 0.199 0.000 1.114 41 D HN 0.560 nan 8.370 nan 0.000 0.529 42 S N -0.340 115.413 115.700 0.088 0.000 2.407 42 S HA -0.215 4.255 4.470 0.000 0.000 0.244 42 S C 1.314 175.989 174.600 0.125 0.000 1.077 42 S CA 1.859 60.108 58.200 0.082 0.000 1.159 42 S CB -0.494 62.723 63.200 0.029 0.000 1.045 42 S HN 0.709 nan 8.310 nan 0.000 0.438 43 S N -0.093 115.703 115.700 0.159 0.000 2.671 43 S HA 0.212 4.682 4.470 0.000 0.000 0.272 43 S C -0.070 174.744 174.600 0.357 0.000 1.174 43 S CA -0.535 57.744 58.200 0.132 0.000 1.004 43 S CB 0.244 63.541 63.200 0.162 0.000 1.077 43 S HN 0.539 nan 8.310 nan 0.000 0.553 44 H N 0.276 119.396 119.070 0.082 0.000 2.533 44 H HA 0.392 4.948 4.556 0.000 0.000 0.281 44 H C 0.339 175.692 175.328 0.040 0.000 1.238 44 H CA -0.391 55.692 56.048 0.058 0.000 1.024 44 H CB 0.285 30.071 29.762 0.039 0.000 1.604 44 H HN 0.244 nan 8.280 nan 0.000 0.531 45 V N -0.101 119.898 119.914 0.141 0.000 3.263 45 V HA -0.022 4.098 4.120 0.000 0.000 0.248 45 V C 0.983 177.051 176.094 -0.043 0.000 1.145 45 V CA 0.623 62.905 62.300 -0.030 0.000 1.107 45 V CB 1.034 32.704 31.823 -0.256 0.000 0.797 45 V HN 0.390 nan 8.190 nan 0.000 0.467 46 S N 0.079 115.824 115.700 0.076 0.000 2.542 46 S HA 0.758 5.228 4.470 0.000 0.000 0.293 46 S C -1.250 173.482 174.600 0.221 0.000 1.089 46 S CA -0.535 57.801 58.200 0.228 0.000 0.961 46 S CB 2.314 65.794 63.200 0.466 0.000 1.062 46 S HN 0.199 nan 8.310 nan 0.000 0.483 47 L N 3.634 124.982 121.223 0.208 0.000 2.408 47 L HA 0.874 5.214 4.340 0.000 0.000 0.268 47 L C -1.157 175.772 176.870 0.098 0.000 0.986 47 L CA -0.644 54.262 54.840 0.110 0.000 0.820 47 L CB 1.933 44.002 42.059 0.015 0.000 1.303 47 L HN 0.723 nan 8.230 nan 0.000 0.411 48 V N 4.343 124.267 119.914 0.017 0.000 2.769 48 V HA 0.646 4.766 4.120 0.000 0.000 0.312 48 V C -1.213 174.798 176.094 -0.138 0.000 1.058 48 V CA -0.169 62.056 62.300 -0.125 0.000 0.952 48 V CB 1.916 33.648 31.823 -0.152 0.000 1.019 48 V HN 0.898 nan 8.190 nan 0.000 0.445 49 Q N 4.260 123.950 119.800 -0.183 0.000 2.334 49 Q HA 0.364 4.704 4.340 0.000 0.000 0.249 49 Q C -2.244 173.686 176.000 -0.117 0.000 0.909 49 Q CA -0.525 55.216 55.803 -0.103 0.000 0.823 49 Q CB 1.915 30.675 28.738 0.035 0.000 1.353 49 Q HN 0.777 nan 8.270 nan 0.000 0.433 50 L N 3.009 124.137 121.223 -0.159 0.000 2.305 50 L HA 0.637 4.977 4.340 0.000 0.000 0.284 50 L C -1.194 175.581 176.870 -0.158 0.000 1.013 50 L CA 0.234 54.972 54.840 -0.170 0.000 0.819 50 L CB 2.062 43.976 42.059 -0.242 0.000 1.227 50 L HN 0.436 nan 8.230 nan 0.000 0.417 51 T N 6.764 121.185 114.554 -0.221 0.000 2.815 51 T HA 0.527 4.877 4.350 0.000 0.000 0.289 51 T C -0.475 174.094 174.700 -0.219 0.000 1.000 51 T CA -0.199 61.743 62.100 -0.263 0.000 0.958 51 T CB 0.746 69.324 68.868 -0.483 0.000 0.944 51 T HN 0.457 nan 8.240 nan 0.000 0.442 52 L N 4.262 125.456 121.223 -0.047 0.000 2.384 52 L HA 0.438 4.778 4.340 0.000 0.000 0.261 52 L C 0.552 177.497 176.870 0.123 0.000 1.024 52 L CA -0.779 54.098 54.840 0.062 0.000 0.899 52 L CB 0.880 43.103 42.059 0.274 0.000 1.243 52 L HN 0.422 nan 8.230 nan 0.000 0.449 53 R N 0.727 121.229 120.500 0.004 0.000 2.585 53 R HA 0.002 4.342 4.340 0.000 0.000 0.275 53 R C 1.259 177.583 176.300 0.040 0.000 1.018 53 R CA 0.056 56.148 56.100 -0.014 0.000 1.072 53 R CB 0.777 31.055 30.300 -0.037 0.000 0.953 53 R HN 0.641 nan 8.270 nan 0.000 0.419 54 S N 2.480 118.062 115.700 -0.196 0.000 2.351 54 S HA -0.181 4.289 4.470 0.000 0.000 0.220 54 S C 1.370 175.953 174.600 -0.029 0.000 1.035 54 S CA 0.803 58.698 58.200 -0.508 0.000 1.031 54 S CB -0.148 62.473 63.200 -0.965 0.000 0.928 54 S HN 0.596 nan 8.310 nan 0.000 0.433 55 E N 1.486 121.664 120.200 -0.036 0.000 2.301 55 E HA -0.134 4.216 4.350 0.000 0.000 0.202 55 E C 2.071 178.712 176.600 0.069 0.000 1.017 55 E CA 1.065 57.487 56.400 0.036 0.000 0.831 55 E CB -1.021 28.686 29.700 0.012 0.000 0.742 55 E HN 0.669 nan 8.360 nan 0.000 0.491 56 G N 0.057 108.894 108.800 0.061 0.000 2.408 56 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 56 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 56 G C 0.579 175.450 174.900 -0.048 0.000 1.150 56 G CA -0.006 45.075 45.100 -0.031 0.000 0.776 56 G HN 0.106 nan 8.290 nan 0.000 0.542 57 F N 1.090 121.066 119.950 0.043 0.000 2.490 57 F HA 0.167 4.694 4.527 -0.000 0.000 0.336 57 F C 1.554 177.405 175.800 0.085 0.000 1.178 57 F CA -0.011 58.051 58.000 0.102 0.000 1.301 57 F CB 0.649 39.780 39.000 0.218 0.000 1.175 57 F HN 0.040 nan 8.300 nan 0.000 0.593 58 D N -0.138 120.418 120.400 0.259 0.000 2.289 58 D HA -0.014 4.626 4.640 0.000 0.000 0.207 58 D C 0.077 176.479 176.300 0.170 0.000 0.966 58 D CA 1.183 55.282 54.000 0.164 0.000 0.868 58 D CB 0.258 41.126 40.800 0.113 0.000 0.943 58 D HN 0.350 nan 8.370 nan 0.000 0.514 59 T N 0.012 114.704 114.554 0.230 0.000 3.293 59 T HA 0.234 4.584 4.350 0.000 0.000 0.320 59 T C -1.687 173.103 174.700 0.150 0.000 0.995 59 T CA -0.530 61.660 62.100 0.150 0.000 1.041 59 T CB 1.622 70.529 68.868 0.064 0.000 1.058 59 T HN -0.076 nan 8.240 nan 0.000 0.453 60 Y N 2.902 123.204 120.300 0.002 0.000 2.386 60 Y HA 0.682 5.233 4.550 0.000 0.000 0.334 60 Y C -0.486 175.398 175.900 -0.028 0.000 1.002 60 Y CA -0.899 57.165 58.100 -0.060 0.000 1.068 60 Y CB 1.201 39.648 38.460 -0.021 0.000 1.203 60 Y HN 0.533 nan 8.280 nan 0.000 0.443 61 R N 5.604 125.815 120.500 -0.481 0.000 2.514 61 R HA 0.662 5.002 4.340 0.000 0.000 0.296 61 R C -2.206 173.951 176.300 -0.238 0.000 1.012 61 R CA -0.444 55.522 56.100 -0.223 0.000 0.897 61 R CB 1.201 31.411 30.300 -0.150 0.000 1.184 61 R HN 0.796 nan 8.270 nan 0.000 0.440 62 C N 4.831 124.101 119.300 -0.051 0.000 2.432 62 C HA 0.409 4.870 4.460 0.000 0.000 0.334 62 C C 0.364 175.376 174.990 0.038 0.000 1.155 62 C CA -0.564 58.465 59.018 0.020 0.000 1.335 62 C CB 1.030 28.823 27.740 0.088 0.000 1.964 62 C HN 0.927 nan 8.230 nan 0.000 0.444 63 D N 1.851 122.265 120.400 0.024 0.000 2.259 63 D HA 0.086 4.726 4.640 0.000 0.000 0.216 63 D C 0.758 177.066 176.300 0.013 0.000 0.961 63 D CA 0.820 54.830 54.000 0.017 0.000 0.878 63 D CB 0.232 41.038 40.800 0.009 0.000 1.009 63 D HN 0.607 nan 8.370 nan 0.000 0.490 64 R N 1.039 121.542 120.500 0.005 0.000 2.532 64 R HA 0.234 4.574 4.340 0.000 0.000 0.297 64 R C -0.850 175.437 176.300 -0.023 0.000 0.984 64 R CA -0.496 55.602 56.100 -0.004 0.000 0.884 64 R CB 1.199 31.497 30.300 -0.005 0.000 1.182 64 R HN -0.087 nan 8.270 nan 0.000 0.442 65 N N 2.264 120.951 118.700 -0.022 0.000 2.098 65 N HA -0.142 4.598 4.740 0.000 0.000 0.268 65 N C -1.027 174.452 175.510 -0.051 0.000 1.238 65 N CA 0.607 53.634 53.050 -0.039 0.000 0.822 65 N CB 0.281 38.754 38.487 -0.023 0.000 1.063 65 N HN 0.228 nan 8.380 nan 0.000 0.471 66 L N 1.289 122.466 121.223 -0.076 0.000 2.526 66 L HA 0.534 4.874 4.340 0.000 0.000 0.263 66 L C -1.392 175.441 176.870 -0.062 0.000 0.943 66 L CA -0.249 54.542 54.840 -0.082 0.000 0.859 66 L CB 2.039 44.004 42.059 -0.157 0.000 1.313 66 L HN 0.635 nan 8.230 nan 0.000 0.406 67 A N 5.408 128.214 122.820 -0.023 0.000 2.483 67 A HA 0.735 5.055 4.320 0.000 0.000 0.308 67 A C -0.773 176.834 177.584 0.038 0.000 1.291 67 A CA -0.369 51.675 52.037 0.011 0.000 0.774 67 A CB 0.445 19.450 19.000 0.008 0.000 1.134 67 A HN 0.630 nan 8.150 nan 0.000 0.471 68 M N 2.503 122.151 119.600 0.079 0.000 2.113 68 M HA 0.370 4.850 4.480 0.000 0.000 0.352 68 M C 0.787 177.183 176.300 0.160 0.000 1.170 68 M CA -0.142 55.208 55.300 0.084 0.000 1.053 68 M CB 1.624 34.247 32.600 0.040 0.000 1.601 68 M HN 0.745 nan 8.290 nan 0.000 0.459 69 G N 2.687 111.552 108.800 0.108 0.000 2.403 69 G HA2 0.527 4.487 3.960 0.000 0.000 0.259 69 G HA3 0.527 4.487 3.960 0.000 0.000 0.259 69 G C -0.876 174.095 174.900 0.120 0.000 1.244 69 G CA -0.293 44.879 45.100 0.120 0.000 0.849 69 G HN 0.562 nan 8.290 nan 0.000 0.532 70 V N 3.057 123.069 119.914 0.163 0.000 2.817 70 V HA 0.221 4.341 4.120 0.000 0.000 0.303 70 V C -0.615 175.570 176.094 0.152 0.000 1.151 70 V CA -1.355 61.036 62.300 0.152 0.000 0.929 70 V CB 2.054 34.003 31.823 0.211 0.000 1.030 70 V HN 0.817 nan 8.190 nan 0.000 0.427 71 N N 4.177 122.937 118.700 0.099 0.000 2.401 71 N HA 0.285 5.025 4.740 0.000 0.000 0.255 71 N C 0.697 176.268 175.510 0.101 0.000 1.110 71 N CA -0.173 52.929 53.050 0.087 0.000 0.949 71 N CB 1.471 39.992 38.487 0.057 0.000 1.110 71 N HN 0.728 nan 8.380 nan 0.000 0.490 72 L N 2.484 123.781 121.223 0.123 0.000 2.395 72 L HA -0.051 4.289 4.340 0.000 0.000 0.218 72 L C 1.872 178.805 176.870 0.105 0.000 1.130 72 L CA 0.698 55.631 54.840 0.155 0.000 0.826 72 L CB -0.048 42.110 42.059 0.165 0.000 0.941 72 L HN 0.510 nan 8.230 nan 0.000 0.451 73 T N -1.180 113.418 114.554 0.074 0.000 2.896 73 T HA -0.086 4.264 4.350 0.000 0.000 0.263 73 T C 2.127 176.852 174.700 0.042 0.000 1.050 73 T CA 1.318 63.450 62.100 0.054 0.000 1.140 73 T CB 0.145 69.038 68.868 0.042 0.000 0.877 73 T HN 0.271 nan 8.240 nan 0.000 0.457 74 S N 1.584 117.308 115.700 0.040 0.000 2.348 74 S HA -0.065 4.405 4.470 0.000 0.000 0.221 74 S C 2.052 176.660 174.600 0.013 0.000 1.033 74 S CA 1.172 59.386 58.200 0.023 0.000 1.010 74 S CB -0.438 62.776 63.200 0.022 0.000 0.891 74 S HN 0.386 nan 8.310 nan 0.000 0.442 75 M N 1.359 120.975 119.600 0.028 0.000 2.144 75 M HA -0.161 4.319 4.480 0.000 0.000 0.260 75 M C 2.338 178.656 176.300 0.029 0.000 1.067 75 M CA 1.509 56.819 55.300 0.018 0.000 1.095 75 M CB -0.276 32.343 32.600 0.033 0.000 1.365 75 M HN 0.370 nan 8.290 nan 0.000 0.406 76 S N 0.288 116.015 115.700 0.046 0.000 2.353 76 S HA -0.201 4.269 4.470 0.000 0.000 0.222 76 S C 1.718 176.320 174.600 0.004 0.000 1.035 76 S CA 1.836 60.059 58.200 0.038 0.000 1.025 76 S CB -0.168 63.060 63.200 0.047 0.000 0.902 76 S HN 0.544 nan 8.310 nan 0.000 0.440 77 K N 0.287 120.685 120.400 -0.004 0.000 2.063 77 K HA -0.066 4.254 4.320 0.000 0.000 0.208 77 K C 2.065 178.625 176.600 -0.066 0.000 1.048 77 K CA 1.743 58.015 56.287 -0.024 0.000 0.928 77 K CB -0.382 32.108 32.500 -0.016 0.000 0.713 77 K HN 0.413 nan 8.250 nan 0.000 0.442 78 I N 1.088 121.610 120.570 -0.081 0.000 2.179 78 I HA -0.273 3.898 4.170 0.000 0.000 0.242 78 I C 2.108 178.175 176.117 -0.084 0.000 1.088 78 I CA 1.211 62.402 61.300 -0.182 0.000 1.357 78 I CB -0.141 37.749 38.000 -0.185 0.000 1.051 78 I HN 0.104 nan 8.210 nan 0.000 0.409 79 L N 0.177 121.407 121.223 0.013 0.000 2.353 79 L HA -0.202 4.138 4.340 0.000 0.000 0.220 79 L C 2.213 179.007 176.870 -0.128 0.000 1.133 79 L CA 0.956 55.796 54.840 0.000 0.000 0.798 79 L CB -0.423 41.645 42.059 0.015 0.000 0.922 79 L HN 0.161 nan 8.230 nan 0.000 0.445 80 K N -0.579 119.773 120.400 -0.080 0.000 2.442 80 K HA -0.086 4.234 4.320 0.000 0.000 0.198 80 K C 1.387 177.934 176.600 -0.087 0.000 1.042 80 K CA 0.630 56.871 56.287 -0.077 0.000 0.958 80 K CB -0.113 32.362 32.500 -0.041 0.000 0.766 80 K HN 0.336 nan 8.250 nan 0.000 0.474 81 C N 0.739 119.984 119.300 -0.092 0.000 2.480 81 C HA 0.485 4.945 4.460 0.000 0.000 0.317 81 C C 0.462 175.428 174.990 -0.039 0.000 1.300 81 C CA -0.894 58.124 59.018 -0.000 0.000 1.706 81 C CB -1.506 26.251 27.740 0.028 0.000 1.840 81 C HN 0.296 nan 8.230 nan 0.000 0.596 82 A N 0.294 122.901 122.820 -0.355 0.000 2.374 82 A HA 0.715 5.035 4.320 0.000 0.000 0.305 82 A C 0.283 177.655 177.584 -0.354 0.000 1.053 82 A CA -0.042 51.565 52.037 -0.718 0.000 0.726 82 A CB 0.442 18.427 19.000 -1.692 0.000 1.229 82 A HN 0.444 nan 8.150 nan 0.000 0.431 83 G N 0.527 109.192 108.800 -0.225 0.000 2.594 83 G HA2 0.273 4.233 3.960 0.000 0.000 0.243 83 G HA3 0.273 4.233 3.960 0.000 0.000 0.243 83 G C 0.388 175.215 174.900 -0.122 0.000 1.229 83 G CA -0.393 44.635 45.100 -0.120 0.000 0.843 83 G HN 0.709 nan 8.290 nan 0.000 0.578 84 N N -0.118 118.537 118.700 -0.076 0.000 2.459 84 N HA -0.061 4.679 4.740 0.000 0.000 0.181 84 N C 1.479 176.963 175.510 -0.044 0.000 1.046 84 N CA 0.773 53.787 53.050 -0.060 0.000 0.904 84 N CB 0.406 38.869 38.487 -0.040 0.000 0.964 84 N HN 0.607 nan 8.380 nan 0.000 0.444 85 E N 0.110 120.289 120.200 -0.036 0.000 2.498 85 E HA 0.086 4.436 4.350 0.000 0.000 0.203 85 E C -0.714 175.881 176.600 -0.009 0.000 1.013 85 E CA -0.233 56.157 56.400 -0.018 0.000 0.927 85 E CB 0.335 30.029 29.700 -0.009 0.000 1.012 85 E HN 0.151 nan 8.360 nan 0.000 0.482 86 D N 0.253 120.639 120.400 -0.023 0.000 2.449 86 D HA -0.004 4.636 4.640 0.000 0.000 0.236 86 D C -0.148 176.169 176.300 0.028 0.000 1.149 86 D CA 0.258 54.260 54.000 0.004 0.000 0.878 86 D CB 0.588 41.368 40.800 -0.034 0.000 1.198 86 D HN 0.004 nan 8.370 nan 0.000 0.446 87 I N 2.586 123.197 120.570 0.068 0.000 2.379 87 I HA 0.103 4.273 4.170 0.000 0.000 0.290 87 I C 0.334 176.548 176.117 0.162 0.000 1.063 87 I CA 0.070 61.425 61.300 0.091 0.000 1.351 87 I CB 0.292 38.338 38.000 0.076 0.000 1.410 87 I HN 0.096 nan 8.210 nan 0.000 0.505 88 I N 6.228 126.904 120.570 0.178 0.000 2.336 88 I HA 0.311 4.481 4.170 0.000 0.000 0.292 88 I C -0.218 176.010 176.117 0.185 0.000 0.991 88 I CA -0.327 61.142 61.300 0.281 0.000 1.227 88 I CB 1.126 39.294 38.000 0.280 0.000 1.366 88 I HN 0.476 nan 8.210 nan 0.000 0.466 89 T N 7.244 121.872 114.554 0.123 0.000 2.786 89 T HA 0.560 4.910 4.350 0.000 0.000 0.283 89 T C -0.160 174.504 174.700 -0.060 0.000 0.992 89 T CA -0.524 61.585 62.100 0.015 0.000 0.954 89 T CB 1.230 70.080 68.868 -0.029 0.000 0.934 89 T HN 0.277 nan 8.240 nan 0.000 0.440 90 L N 3.321 124.468 121.223 -0.127 0.000 2.343 90 L HA 0.773 5.113 4.340 0.000 0.000 0.275 90 L C 0.317 176.936 176.870 -0.418 0.000 1.056 90 L CA -0.905 53.812 54.840 -0.204 0.000 0.804 90 L CB 1.304 43.280 42.059 -0.138 0.000 1.203 90 L HN 0.517 nan 8.230 nan 0.000 0.440 91 R N 2.297 122.610 120.500 -0.311 0.000 2.536 91 R HA 0.782 5.122 4.340 0.000 0.000 0.269 91 R C -2.124 174.097 176.300 -0.132 0.000 1.113 91 R CA -0.356 55.541 56.100 -0.337 0.000 0.948 91 R CB 1.925 32.074 30.300 -0.251 0.000 1.237 91 R HN 0.776 nan 8.270 nan 0.000 0.441 92 A N 3.237 126.037 122.820 -0.033 0.000 2.520 92 A HA 0.500 4.820 4.320 0.000 0.000 0.298 92 A C -1.005 176.610 177.584 0.053 0.000 1.051 92 A CA -0.790 51.276 52.037 0.048 0.000 0.690 92 A CB 1.799 20.879 19.000 0.132 0.000 1.281 92 A HN 0.804 nan 8.150 nan 0.000 0.402 93 E N -0.048 120.163 120.200 0.017 0.000 3.473 93 E HA 0.130 4.480 4.350 0.000 0.000 0.309 93 E C 0.097 176.709 176.600 0.021 0.000 1.502 93 E CA 0.130 56.536 56.400 0.011 0.000 1.525 93 E CB 0.324 30.022 29.700 -0.004 0.000 1.183 93 E HN 0.635 nan 8.360 nan 0.000 0.757 94 D N -1.028 119.377 120.400 0.008 0.000 2.213 94 D HA -0.049 4.591 4.640 0.000 0.000 0.205 94 D C 1.099 177.400 176.300 0.001 0.000 0.961 94 D CA 1.063 55.066 54.000 0.005 0.000 0.853 94 D CB -0.073 40.727 40.800 0.001 0.000 0.967 94 D HN 0.390 nan 8.370 nan 0.000 0.496 95 N N 0.526 119.227 118.700 0.001 0.000 2.652 95 N HA 0.212 4.952 4.740 0.000 0.000 0.226 95 N C 0.266 175.777 175.510 0.001 0.000 1.023 95 N CA 0.339 53.389 53.050 0.000 0.000 1.126 95 N CB -0.319 38.167 38.487 -0.001 0.000 1.476 95 N HN -0.043 nan 8.380 nan 0.000 0.537 96 A N 0.661 123.481 122.820 -0.001 0.000 1.609 96 A HA -0.182 4.139 4.320 0.000 0.000 0.335 96 A C -0.356 177.228 177.584 -0.000 0.000 1.347 96 A CA 1.092 53.128 52.037 -0.002 0.000 1.552 96 A CB -0.883 18.117 19.000 -0.001 0.000 0.694 96 A HN 0.780 nan 8.150 nan 0.000 0.192 97 D N 0.678 121.077 120.400 -0.002 0.000 2.363 97 D HA 0.315 4.955 4.640 0.000 0.000 0.214 97 D C 0.752 177.051 176.300 -0.002 0.000 1.093 97 D CA 0.569 54.569 54.000 0.001 0.000 0.837 97 D CB 0.377 41.178 40.800 0.002 0.000 0.948 97 D HN 0.912 nan 8.370 nan 0.000 0.507 98 T N -0.432 114.118 114.554 -0.007 0.000 2.902 98 T HA 0.533 4.883 4.350 0.000 0.000 0.283 98 T C -0.630 174.059 174.700 -0.018 0.000 1.009 98 T CA -0.957 61.135 62.100 -0.013 0.000 1.051 98 T CB 1.545 70.404 68.868 -0.016 0.000 0.999 98 T HN 0.037 nan 8.240 nan 0.000 0.474 99 L N 2.949 124.154 121.223 -0.031 0.000 2.342 99 L HA 0.897 5.237 4.340 0.000 0.000 0.271 99 L C -0.712 176.124 176.870 -0.055 0.000 1.008 99 L CA -0.817 53.998 54.840 -0.042 0.000 0.818 99 L CB 1.638 43.654 42.059 -0.072 0.000 1.296 99 L HN 0.979 nan 8.230 nan 0.000 0.427 100 A N 4.689 127.466 122.820 -0.071 0.000 2.318 100 A HA 0.796 5.116 4.320 0.000 0.000 0.317 100 A C -1.576 175.933 177.584 -0.124 0.000 1.159 100 A CA -0.408 51.574 52.037 -0.092 0.000 0.799 100 A CB 0.648 19.590 19.000 -0.096 0.000 1.194 100 A HN 0.584 nan 8.150 nan 0.000 0.479 101 L N 2.187 123.318 121.223 -0.153 0.000 2.346 101 L HA 0.731 5.071 4.340 0.000 0.000 0.276 101 L C -0.412 176.217 176.870 -0.401 0.000 1.006 101 L CA -0.619 54.076 54.840 -0.242 0.000 0.817 101 L CB 2.006 43.912 42.059 -0.255 0.000 1.272 101 L HN 0.366 nan 8.230 nan 0.000 0.421 102 V N 2.981 122.677 119.914 -0.363 0.000 2.569 102 V HA 0.494 4.614 4.120 0.000 0.000 0.301 102 V C -1.152 174.892 176.094 -0.084 0.000 1.044 102 V CA -0.392 61.737 62.300 -0.285 0.000 0.874 102 V CB 1.748 33.490 31.823 -0.135 0.000 1.002 102 V HN 0.374 nan 8.190 nan 0.000 0.424 103 F N 2.951 122.942 119.950 0.068 0.000 2.375 103 F HA 0.628 5.155 4.527 0.000 0.000 0.361 103 F C 0.458 176.280 175.800 0.037 0.000 1.117 103 F CA -1.577 56.464 58.000 0.069 0.000 1.037 103 F CB 1.375 40.448 39.000 0.122 0.000 1.192 103 F HN 0.469 nan 8.300 nan 0.000 0.452 104 E N 1.463 121.792 120.200 0.215 0.000 2.187 104 E HA 0.691 5.041 4.350 0.000 0.000 0.268 104 E C -0.547 176.109 176.600 0.093 0.000 0.896 104 E CA -1.064 55.410 56.400 0.122 0.000 0.766 104 E CB 1.910 31.653 29.700 0.072 0.000 1.142 104 E HN 0.634 nan 8.360 nan 0.000 0.408 105 A N 4.386 127.250 122.820 0.074 0.000 2.520 105 A HA 0.156 4.476 4.320 0.000 0.000 0.235 105 A C -1.468 176.137 177.584 0.036 0.000 1.065 105 A CA -0.789 51.277 52.037 0.049 0.000 0.764 105 A CB -0.187 18.837 19.000 0.040 0.000 1.002 105 A HN 0.515 nan 8.150 nan 0.000 0.502 106 P HA -0.080 nan 4.420 nan 0.000 0.203 106 P C -0.068 177.242 177.300 0.017 0.000 1.202 106 P CA 0.811 63.923 63.100 0.021 0.000 0.917 106 P CB -0.185 31.523 31.700 0.015 0.000 0.750 107 N N 0.914 119.622 118.700 0.014 0.000 2.508 107 N HA 0.178 4.918 4.740 0.000 0.000 0.253 107 N C 0.218 175.736 175.510 0.013 0.000 1.145 107 N CA 0.044 53.102 53.050 0.012 0.000 0.973 107 N CB 0.191 38.684 38.487 0.009 0.000 1.305 107 N HN 0.265 nan 8.380 nan 0.000 0.506 108 Q N 0.107 119.915 119.800 0.014 0.000 3.109 108 Q HA -0.058 4.282 4.340 0.000 0.000 0.332 108 Q C -0.853 175.156 176.000 0.014 0.000 0.848 108 Q CA -0.521 55.291 55.803 0.014 0.000 0.904 108 Q CB 0.304 29.053 28.738 0.018 0.000 1.475 108 Q HN 0.544 nan 8.270 nan 0.000 0.510 109 E N 0.694 120.902 120.200 0.013 0.000 2.526 109 E HA 0.139 4.489 4.350 0.000 0.000 0.208 109 E C -0.225 176.383 176.600 0.013 0.000 0.997 109 E CA -0.005 56.402 56.400 0.011 0.000 0.961 109 E CB 0.425 30.129 29.700 0.006 0.000 1.030 109 E HN 0.370 nan 8.360 nan 0.000 0.483 110 K N 1.484 121.897 120.400 0.020 0.000 2.379 110 K HA 0.283 4.604 4.320 0.000 0.000 0.284 110 K C -0.999 175.623 176.600 0.036 0.000 1.044 110 K CA -0.223 56.079 56.287 0.026 0.000 0.974 110 K CB 0.911 33.433 32.500 0.036 0.000 0.962 110 K HN -0.126 nan 8.250 nan 0.000 0.474 111 V N 3.287 123.213 119.914 0.020 0.000 2.531 111 V HA 0.289 4.409 4.120 0.000 0.000 0.301 111 V C -0.680 175.405 176.094 -0.015 0.000 1.034 111 V CA -0.818 61.493 62.300 0.018 0.000 0.865 111 V CB 1.931 33.750 31.823 -0.007 0.000 0.995 111 V HN 0.799 nan 8.190 nan 0.000 0.424 112 S N 2.849 118.552 115.700 0.006 0.000 2.503 112 S HA 0.662 5.132 4.470 0.000 0.000 0.301 112 S C -0.941 173.489 174.600 -0.283 0.000 1.087 112 S CA -0.607 57.523 58.200 -0.116 0.000 1.042 112 S CB 1.611 64.893 63.200 0.137 0.000 1.043 112 S HN 1.036 nan 8.310 nan 0.000 0.489 113 D N 1.164 121.259 120.400 -0.509 0.000 2.788 113 D HA 0.485 5.125 4.640 0.000 0.000 0.247 113 D C -1.569 174.393 176.300 -0.565 0.000 1.236 113 D CA -0.303 53.438 54.000 -0.432 0.000 0.898 113 D CB 0.555 41.203 40.800 -0.253 0.000 1.401 113 D HN 0.357 nan 8.370 nan 0.000 0.549 114 Y N 0.942 121.074 120.300 -0.280 0.000 2.598 114 Y HA 0.554 5.104 4.550 0.000 0.000 0.340 114 Y C -0.062 175.740 175.900 -0.164 0.000 1.038 114 Y CA -1.052 56.927 58.100 -0.202 0.000 1.100 114 Y CB 2.220 40.542 38.460 -0.229 0.000 1.281 114 Y HN 0.480 nan 8.280 nan 0.000 0.488 115 E N 2.160 122.400 120.200 0.065 0.000 2.275 115 E HA 0.445 4.795 4.350 0.000 0.000 0.270 115 E C -1.832 174.778 176.600 0.018 0.000 0.882 115 E CA -0.774 55.632 56.400 0.009 0.000 0.758 115 E CB 1.679 31.369 29.700 -0.017 0.000 1.195 115 E HN 0.684 nan 8.360 nan 0.000 0.419 116 M N 3.989 123.584 119.600 -0.007 0.000 2.243 116 M HA 0.393 4.873 4.480 0.000 0.000 0.324 116 M C -1.003 175.290 176.300 -0.011 0.000 1.031 116 M CA -0.728 54.566 55.300 -0.011 0.000 0.949 116 M CB 1.284 33.862 32.600 -0.036 0.000 1.615 116 M HN 0.461 nan 8.290 nan 0.000 0.430 117 K N 3.733 124.133 120.400 -0.001 0.000 2.436 117 K HA 0.333 4.654 4.320 0.000 0.000 0.275 117 K C -1.066 175.535 176.600 0.002 0.000 0.999 117 K CA 0.178 56.466 56.287 0.002 0.000 0.980 117 K CB 0.608 33.112 32.500 0.008 0.000 0.919 117 K HN 0.607 nan 8.250 nan 0.000 0.484 118 L N 3.574 124.800 121.223 0.005 0.000 2.329 118 L HA 0.407 4.747 4.340 0.000 0.000 0.279 118 L C 0.042 176.926 176.870 0.022 0.000 1.014 118 L CA -0.724 54.123 54.840 0.012 0.000 0.814 118 L CB 1.473 43.537 42.059 0.007 0.000 1.257 118 L HN 0.493 nan 8.230 nan 0.000 0.424 119 M N 1.688 121.309 119.600 0.035 0.000 2.247 119 M HA 0.174 4.654 4.480 0.000 0.000 0.326 119 M C -0.377 175.943 176.300 0.034 0.000 1.134 119 M CA -0.149 55.173 55.300 0.035 0.000 1.136 119 M CB 0.735 33.362 32.600 0.045 0.000 1.454 119 M HN 0.444 nan 8.290 nan 0.000 0.467 120 D N 2.940 123.357 120.400 0.028 0.000 2.225 120 D HA 0.622 5.262 4.640 0.000 0.000 0.248 120 D C -1.451 174.866 176.300 0.028 0.000 1.096 120 D CA -0.136 53.880 54.000 0.026 0.000 0.863 120 D CB 0.926 41.738 40.800 0.019 0.000 1.156 120 D HN 0.384 nan 8.370 nan 0.000 0.450 121 L N 0.663 121.903 121.223 0.029 0.000 2.666 121 L HA 0.405 4.745 4.340 0.000 0.000 0.259 121 L C -1.303 175.581 176.870 0.023 0.000 0.919 121 L CA -1.087 53.769 54.840 0.028 0.000 0.927 121 L CB 1.571 43.651 42.059 0.034 0.000 1.423 121 L HN 0.109 nan 8.230 nan 0.000 0.426 122 D N 1.120 121.530 120.400 0.017 0.000 2.269 122 D HA 0.870 5.510 4.640 0.000 0.000 0.244 122 D C -0.639 175.664 176.300 0.005 0.000 0.992 122 D CA -0.979 53.027 54.000 0.010 0.000 0.894 122 D CB 2.729 43.533 40.800 0.007 0.000 1.248 122 D HN 0.698 nan 8.370 nan 0.000 0.468 123 V N -1.707 118.204 119.914 -0.004 0.000 2.966 123 V HA 0.489 4.609 4.120 0.000 0.000 0.288 123 V C -1.444 174.634 176.094 -0.026 0.000 1.380 123 V CA -1.265 61.026 62.300 -0.016 0.000 0.966 123 V CB 1.083 32.893 31.823 -0.022 0.000 1.115 123 V HN 0.709 nan 8.190 nan 0.000 0.436 124 E N 2.961 123.141 120.200 -0.033 0.000 2.204 124 E HA 0.586 4.936 4.350 0.000 0.000 0.276 124 E C -0.647 175.920 176.600 -0.055 0.000 0.974 124 E CA -0.892 55.485 56.400 -0.037 0.000 0.815 124 E CB 0.701 30.383 29.700 -0.031 0.000 1.119 124 E HN 0.593 nan 8.360 nan 0.000 0.393 125 Q N 1.668 121.435 119.800 -0.055 0.000 2.330 125 Q HA 0.112 4.452 4.340 0.000 0.000 0.279 125 Q C -0.083 175.872 176.000 -0.075 0.000 1.024 125 Q CA 0.336 56.097 55.803 -0.069 0.000 0.900 125 Q CB 0.361 29.061 28.738 -0.063 0.000 1.221 125 Q HN 0.549 nan 8.270 nan 0.000 0.396 126 L N 0.762 121.927 121.223 -0.097 0.000 2.375 126 L HA 0.431 4.771 4.340 0.000 0.000 0.271 126 L C 0.887 177.694 176.870 -0.105 0.000 1.107 126 L CA -0.585 54.194 54.840 -0.102 0.000 0.806 126 L CB 0.915 42.898 42.059 -0.127 0.000 1.146 126 L HN 0.640 nan 8.230 nan 0.000 0.447 127 G N 2.914 111.661 108.800 -0.090 0.000 2.322 127 G HA2 0.593 4.553 3.960 0.000 0.000 0.309 127 G HA3 0.593 4.553 3.960 0.000 0.000 0.309 127 G C -0.544 174.297 174.900 -0.098 0.000 1.121 127 G CA -0.412 44.640 45.100 -0.081 0.000 0.886 127 G HN 0.492 nan 8.290 nan 0.000 0.447 128 I N 4.530 125.036 120.570 -0.108 0.000 2.412 128 I HA 0.207 4.377 4.170 0.000 0.000 0.279 128 I C -1.668 174.419 176.117 -0.049 0.000 1.063 128 I CA -1.666 59.559 61.300 -0.125 0.000 1.193 128 I CB 1.512 39.378 38.000 -0.223 0.000 1.370 128 I HN 0.335 nan 8.210 nan 0.000 0.479 129 P HA -0.043 nan 4.420 nan 0.000 0.263 129 P C -0.060 177.235 177.300 -0.009 0.000 1.175 129 P CA 0.202 63.286 63.100 -0.026 0.000 0.761 129 P CB 0.749 32.429 31.700 -0.034 0.000 0.794 130 E N 1.506 121.700 120.200 -0.010 0.000 2.418 130 E HA 0.078 4.428 4.350 0.000 0.000 0.261 130 E C 0.147 176.717 176.600 -0.051 0.000 1.070 130 E CA 0.200 56.596 56.400 -0.006 0.000 0.931 130 E CB 0.380 30.076 29.700 -0.007 0.000 0.954 130 E HN 0.549 nan 8.360 nan 0.000 0.439 131 Q N 1.478 121.228 119.800 -0.084 0.000 2.721 131 Q HA 0.277 4.617 4.340 0.000 0.000 0.282 131 Q C -1.594 174.240 176.000 -0.275 0.000 0.932 131 Q CA -0.919 54.759 55.803 -0.208 0.000 0.816 131 Q CB 1.068 29.623 28.738 -0.305 0.000 1.506 131 Q HN 0.322 nan 8.270 nan 0.000 0.399 132 E N 1.544 121.578 120.200 -0.277 0.000 2.171 132 E HA 0.325 4.676 4.350 0.000 0.000 0.271 132 E C -1.368 175.072 176.600 -0.266 0.000 0.916 132 E CA -0.557 55.734 56.400 -0.182 0.000 0.774 132 E CB 1.245 30.898 29.700 -0.079 0.000 1.128 132 E HN 0.485 nan 8.360 nan 0.000 0.403 133 Y N 0.758 121.050 120.300 -0.014 0.000 2.320 133 Y HA 0.039 4.588 4.550 -0.000 0.000 0.324 133 Y C 1.817 177.709 175.900 -0.013 0.000 1.190 133 Y CA -0.146 57.947 58.100 -0.012 0.000 1.215 133 Y CB 1.425 39.870 38.460 -0.025 0.000 1.221 133 Y HN 0.506 nan 8.280 nan 0.000 0.486 134 S N 0.085 115.865 115.700 0.132 0.000 2.365 134 S HA -0.194 4.276 4.470 0.000 0.000 0.225 134 S C 0.287 174.924 174.600 0.063 0.000 1.039 134 S CA 1.069 59.312 58.200 0.073 0.000 1.033 134 S CB -0.172 63.062 63.200 0.057 0.000 0.887 134 S HN 0.643 nan 8.310 nan 0.000 0.447 135 c N 1.464 120.107 118.600 0.071 0.000 2.481 135 c HA 0.688 5.258 4.570 0.000 0.000 0.324 135 c C -0.636 173.449 174.090 -0.008 0.000 1.170 135 c CA -0.685 55.656 56.329 0.020 0.000 1.361 135 c CB 1.029 43.541 42.510 0.004 0.000 1.977 135 c HN 0.205 nan 8.230 nan 0.000 0.459 136 V N 5.797 125.693 119.914 -0.030 0.000 2.407 136 V HA 0.492 4.612 4.120 0.000 0.000 0.291 136 V C -0.443 175.598 176.094 -0.089 0.000 1.018 136 V CA -0.387 61.866 62.300 -0.079 0.000 0.842 136 V CB 1.833 33.616 31.823 -0.066 0.000 0.996 136 V HN 0.637 nan 8.190 nan 0.000 0.426 137 V N 5.478 125.317 119.914 -0.125 0.000 2.334 137 V HA 0.429 4.549 4.120 0.000 0.000 0.281 137 V C 0.039 176.051 176.094 -0.138 0.000 1.016 137 V CA -0.796 61.440 62.300 -0.106 0.000 0.832 137 V CB 1.562 33.331 31.823 -0.091 0.000 0.999 137 V HN 0.806 nan 8.190 nan 0.000 0.439 138 K N 6.755 127.093 120.400 -0.103 0.000 2.211 138 K HA 0.850 5.170 4.320 0.000 0.000 0.275 138 K C -0.557 176.000 176.600 -0.071 0.000 1.024 138 K CA -0.481 55.742 56.287 -0.108 0.000 0.887 138 K CB 1.059 33.509 32.500 -0.083 0.000 1.084 138 K HN 0.842 nan 8.250 nan 0.000 0.463 139 M N 1.779 121.332 119.600 -0.079 0.000 2.732 139 M HA 0.482 4.962 4.480 0.000 0.000 0.272 139 M C -2.935 173.351 176.300 -0.024 0.000 1.203 139 M CA -2.143 53.138 55.300 -0.031 0.000 0.841 139 M CB 2.180 34.780 32.600 -0.001 0.000 1.685 139 M HN 0.189 nan 8.290 nan 0.000 0.492 140 P HA 0.227 nan 4.420 nan 0.000 0.275 140 P C 0.113 177.455 177.300 0.070 0.000 1.227 140 P CA -0.241 62.878 63.100 0.031 0.000 0.781 140 P CB 1.125 32.844 31.700 0.032 0.000 0.906 141 S N 1.683 117.442 115.700 0.099 0.000 2.377 141 S HA -0.070 4.400 4.470 0.000 0.000 0.223 141 S C 2.195 176.910 174.600 0.192 0.000 1.030 141 S CA 1.104 59.423 58.200 0.198 0.000 0.970 141 S CB -1.673 61.695 63.200 0.279 0.000 0.830 141 S HN 0.502 nan 8.310 nan 0.000 0.473 142 G N 1.820 110.687 108.800 0.112 0.000 2.469 142 G HA2 -0.274 3.687 3.960 0.000 0.000 0.219 142 G HA3 -0.274 3.687 3.960 0.000 0.000 0.219 142 G C 1.373 176.291 174.900 0.029 0.000 1.150 142 G CA 1.232 46.367 45.100 0.059 0.000 0.763 142 G HN 0.565 nan 8.290 nan 0.000 0.561 143 E N 0.109 120.331 120.200 0.037 0.000 2.049 143 E HA -0.186 4.164 4.350 0.000 0.000 0.198 143 E C 2.036 178.627 176.600 -0.015 0.000 1.007 143 E CA 1.089 57.493 56.400 0.006 0.000 0.809 143 E CB -0.612 29.101 29.700 0.021 0.000 0.749 143 E HN 0.326 nan 8.360 nan 0.000 0.450 144 F N 0.516 120.401 119.950 -0.107 0.000 2.171 144 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 144 F C 1.974 177.696 175.800 -0.130 0.000 1.090 144 F CA 1.517 59.419 58.000 -0.163 0.000 1.293 144 F CB -0.777 38.173 39.000 -0.082 0.000 1.013 144 F HN 0.107 nan 8.300 nan 0.000 0.486 145 A N 0.541 123.255 122.820 -0.177 0.000 1.898 145 A HA -0.144 4.176 4.320 0.000 0.000 0.216 145 A C 2.399 179.834 177.584 -0.249 0.000 1.181 145 A CA 1.496 53.381 52.037 -0.254 0.000 0.620 145 A CB -0.621 18.326 19.000 -0.087 0.000 0.819 145 A HN 0.426 nan 8.150 nan 0.000 0.442 146 R N -0.784 119.614 120.500 -0.171 0.000 2.075 146 R HA -0.002 4.338 4.340 0.000 0.000 0.232 146 R C 2.009 178.192 176.300 -0.195 0.000 1.126 146 R CA 1.441 57.456 56.100 -0.142 0.000 0.963 146 R CB -0.476 29.770 30.300 -0.088 0.000 0.858 146 R HN 0.536 nan 8.270 nan 0.000 0.435 147 I N 0.236 120.647 120.570 -0.265 0.000 2.163 147 I HA -0.401 3.769 4.170 0.000 0.000 0.243 147 I C 2.299 178.225 176.117 -0.318 0.000 1.085 147 I CA 1.307 62.418 61.300 -0.315 0.000 1.347 147 I CB -0.173 37.513 38.000 -0.523 0.000 1.044 147 I HN 0.290 nan 8.210 nan 0.000 0.408 148 C N -0.068 118.968 119.300 -0.439 0.000 2.435 148 C HA -0.108 4.352 4.460 0.000 0.000 0.279 148 C C 2.898 177.696 174.990 -0.320 0.000 1.321 148 C CA 0.693 59.474 59.018 -0.395 0.000 1.752 148 C CB -1.171 26.227 27.740 -0.570 0.000 1.959 148 C HN 0.476 nan 8.230 nan 0.000 0.500 149 R N 1.213 121.535 120.500 -0.295 0.000 2.062 149 R HA -0.112 4.228 4.340 0.000 0.000 0.229 149 R C 1.583 177.739 176.300 -0.240 0.000 1.128 149 R CA 1.957 57.889 56.100 -0.280 0.000 0.960 149 R CB -0.485 29.703 30.300 -0.187 0.000 0.855 149 R HN 0.378 nan 8.270 nan 0.000 0.432 150 D N 1.066 121.401 120.400 -0.108 0.000 2.092 150 D HA -0.167 4.473 4.640 0.000 0.000 0.193 150 D C 2.039 178.327 176.300 -0.020 0.000 0.994 150 D CA 1.251 55.255 54.000 0.006 0.000 0.828 150 D CB -0.247 40.540 40.800 -0.022 0.000 0.963 150 D HN 0.262 nan 8.370 nan 0.000 0.450 151 L N 0.952 122.126 121.223 -0.081 0.000 2.141 151 L HA -0.122 4.218 4.340 0.000 0.000 0.209 151 L C 2.422 179.240 176.870 -0.086 0.000 1.094 151 L CA 1.073 55.883 54.840 -0.050 0.000 0.763 151 L CB -0.467 41.572 42.059 -0.032 0.000 0.908 151 L HN 0.087 nan 8.230 nan 0.000 0.437 152 S N -1.601 113.977 115.700 -0.204 0.000 2.442 152 S HA -0.226 4.244 4.470 0.000 0.000 0.236 152 S C 1.540 175.989 174.600 -0.251 0.000 1.007 152 S CA 1.021 59.063 58.200 -0.263 0.000 0.965 152 S CB -0.612 62.348 63.200 -0.400 0.000 0.773 152 S HN 0.560 nan 8.310 nan 0.000 0.504 153 H N -0.594 118.439 119.070 -0.061 0.000 2.548 153 H HA 0.373 4.928 4.556 -0.000 0.000 0.268 153 H C 1.407 176.715 175.328 -0.033 0.000 0.975 153 H CA 0.819 56.838 56.048 -0.050 0.000 1.195 153 H CB 0.116 29.848 29.762 -0.051 0.000 1.397 153 H HN 0.380 nan 8.280 nan 0.000 0.572 154 I N -0.830 119.780 120.570 0.067 0.000 2.927 154 I HA 0.172 4.342 4.170 0.000 0.000 0.268 154 I C 1.335 177.466 176.117 0.022 0.000 1.153 154 I CA 0.533 61.858 61.300 0.042 0.000 1.459 154 I CB 0.803 38.824 38.000 0.034 0.000 1.149 154 I HN 0.179 nan 8.210 nan 0.000 0.443 155 G N -0.407 108.397 108.800 0.006 0.000 2.687 155 G HA2 0.375 4.335 3.960 0.000 0.000 0.291 155 G HA3 0.375 4.335 3.960 0.000 0.000 0.291 155 G C -1.205 173.686 174.900 -0.016 0.000 1.420 155 G CA 0.065 45.167 45.100 0.003 0.000 0.796 155 G HN 0.174 nan 8.290 nan 0.000 0.485 156 D N -1.673 118.725 120.400 -0.005 0.000 2.433 156 D HA 0.505 5.145 4.640 0.000 0.000 0.211 156 D C 0.824 177.137 176.300 0.022 0.000 1.114 156 D CA 0.474 54.468 54.000 -0.009 0.000 0.837 156 D CB 0.974 41.771 40.800 -0.006 0.000 0.984 156 D HN 0.574 nan 8.370 nan 0.000 0.505 157 A N -0.011 122.829 122.820 0.033 0.000 2.330 157 A HA 0.742 5.062 4.320 0.000 0.000 0.329 157 A C -0.997 176.629 177.584 0.070 0.000 1.135 157 A CA -0.890 51.182 52.037 0.059 0.000 0.817 157 A CB 2.051 21.079 19.000 0.047 0.000 1.269 157 A HN 0.222 nan 8.150 nan 0.000 0.469 158 V N 1.429 121.414 119.914 0.119 0.000 2.656 158 V HA 0.594 4.714 4.120 0.000 0.000 0.307 158 V C -1.107 175.084 176.094 0.162 0.000 1.051 158 V CA -0.473 61.919 62.300 0.153 0.000 0.893 158 V CB 1.949 33.901 31.823 0.215 0.000 0.999 158 V HN 0.727 nan 8.190 nan 0.000 0.426 159 V N 8.211 128.193 119.914 0.112 0.000 2.318 159 V HA 0.452 4.572 4.120 0.000 0.000 0.271 159 V C 0.183 176.298 176.094 0.034 0.000 1.030 159 V CA -0.321 62.014 62.300 0.059 0.000 0.844 159 V CB 1.101 32.933 31.823 0.016 0.000 1.015 159 V HN 0.687 nan 8.190 nan 0.000 0.460 160 I N 3.901 124.499 120.570 0.047 0.000 2.291 160 I HA 0.238 4.408 4.170 0.000 0.000 0.292 160 I C 0.514 176.553 176.117 -0.131 0.000 1.064 160 I CA 0.392 61.614 61.300 -0.130 0.000 1.269 160 I CB 0.937 38.926 38.000 -0.019 0.000 1.418 160 I HN 0.486 nan 8.210 nan 0.000 0.485 161 S N 5.750 121.334 115.700 -0.194 0.000 2.438 161 S HA 0.280 4.750 4.470 0.000 0.000 0.293 161 S C -0.539 173.975 174.600 -0.143 0.000 1.141 161 S CA -0.497 57.630 58.200 -0.123 0.000 1.080 161 S CB 1.076 64.225 63.200 -0.085 0.000 0.978 161 S HN 0.732 nan 8.310 nan 0.000 0.479 162 c N 4.639 123.184 118.600 -0.092 0.000 2.322 162 c HA 0.919 5.489 4.570 0.000 0.000 0.324 162 c C 0.050 174.113 174.090 -0.045 0.000 1.284 162 c CA -0.175 56.106 56.329 -0.080 0.000 1.606 162 c CB -0.740 41.731 42.510 -0.066 0.000 2.251 162 c HN 0.978 nan 8.230 nan 0.000 0.502 163 A N 4.855 127.652 122.820 -0.039 0.000 2.602 163 A HA 0.592 4.912 4.320 0.000 0.000 0.290 163 A C 0.482 178.056 177.584 -0.017 0.000 1.114 163 A CA -0.448 51.575 52.037 -0.023 0.000 0.683 163 A CB 0.892 19.880 19.000 -0.020 0.000 1.281 163 A HN 0.897 nan 8.150 nan 0.000 0.416 164 K N 0.234 120.627 120.400 -0.011 0.000 2.059 164 K HA -0.228 4.092 4.320 0.000 0.000 0.212 164 K C 1.495 178.091 176.600 -0.006 0.000 1.050 164 K CA 2.530 58.813 56.287 -0.008 0.000 0.927 164 K CB -0.116 32.380 32.500 -0.006 0.000 0.714 164 K HN 0.781 nan 8.250 nan 0.000 0.447 165 D N -0.955 119.442 120.400 -0.005 0.000 2.106 165 D HA -0.107 4.533 4.640 0.000 0.000 0.191 165 D C 0.821 177.123 176.300 0.002 0.000 0.997 165 D CA 1.696 55.696 54.000 -0.001 0.000 0.834 165 D CB 0.184 40.984 40.800 -0.000 0.000 0.956 165 D HN 0.397 nan 8.370 nan 0.000 0.448 166 G N -0.946 107.853 108.800 -0.002 0.000 2.348 166 G HA2 0.341 4.301 3.960 0.000 0.000 0.296 166 G HA3 0.341 4.301 3.960 0.000 0.000 0.296 166 G C -1.912 172.978 174.900 -0.015 0.000 1.258 166 G CA 0.028 45.131 45.100 0.004 0.000 0.868 166 G HN 0.207 nan 8.290 nan 0.000 0.488 167 V N 0.162 120.074 119.914 -0.004 0.000 2.604 167 V HA 0.828 4.948 4.120 0.000 0.000 0.305 167 V C -0.583 175.455 176.094 -0.092 0.000 1.043 167 V CA -0.743 61.504 62.300 -0.087 0.000 0.888 167 V CB 1.579 33.348 31.823 -0.090 0.000 0.995 167 V HN 0.865 nan 8.190 nan 0.000 0.429 168 K N 4.857 125.123 120.400 -0.224 0.000 2.259 168 K HA 0.688 5.008 4.320 0.000 0.000 0.252 168 K C -1.847 174.551 176.600 -0.336 0.000 0.936 168 K CA -0.470 55.742 56.287 -0.125 0.000 0.810 168 K CB 1.594 34.066 32.500 -0.047 0.000 1.143 168 K HN 0.557 nan 8.250 nan 0.000 0.427 169 F N 1.182 121.165 119.950 0.056 0.000 2.518 169 F HA 0.418 4.945 4.527 0.000 0.000 0.323 169 F C -0.434 175.394 175.800 0.047 0.000 1.129 169 F CA -0.584 57.457 58.000 0.068 0.000 0.920 169 F CB 2.415 41.461 39.000 0.076 0.000 1.160 169 F HN 0.301 nan 8.300 nan 0.000 0.440 170 S N 1.749 117.559 115.700 0.185 0.000 2.541 170 S HA 0.947 5.417 4.470 0.000 0.000 0.280 170 S C -0.900 173.758 174.600 0.096 0.000 1.112 170 S CA -0.787 57.481 58.200 0.113 0.000 0.925 170 S CB 2.039 65.277 63.200 0.064 0.000 1.067 170 S HN 0.816 nan 8.310 nan 0.000 0.479 171 A N 1.728 124.590 122.820 0.071 0.000 2.569 171 A HA 0.984 5.304 4.320 0.000 0.000 0.290 171 A C -0.666 176.939 177.584 0.035 0.000 1.136 171 A CA -0.792 51.275 52.037 0.050 0.000 0.710 171 A CB 1.583 20.609 19.000 0.043 0.000 1.303 171 A HN 1.225 nan 8.150 nan 0.000 0.413 172 S N -1.104 114.612 115.700 0.026 0.000 2.596 172 S HA 0.953 5.423 4.470 0.000 0.000 0.270 172 S C -0.144 174.466 174.600 0.016 0.000 1.155 172 S CA -0.081 58.132 58.200 0.020 0.000 0.827 172 S CB 1.326 64.536 63.200 0.017 0.000 1.130 172 S HN 2.434 nan 8.310 nan 0.000 0.467 173 G N -0.058 108.750 108.800 0.014 0.000 2.578 173 G HA2 0.490 4.450 3.960 0.000 0.000 0.302 173 G HA3 0.490 4.450 3.960 0.000 0.000 0.302 173 G C -0.387 174.519 174.900 0.010 0.000 1.243 173 G CA -0.548 44.560 45.100 0.012 0.000 0.843 173 G HN 0.538 nan 8.290 nan 0.000 0.486 174 E N -0.283 119.923 120.200 0.010 0.000 2.076 174 E HA -0.069 4.281 4.350 0.000 0.000 0.190 174 E C 2.597 179.201 176.600 0.007 0.000 0.979 174 E CA 1.481 57.885 56.400 0.007 0.000 0.807 174 E CB -0.062 29.642 29.700 0.006 0.000 0.761 174 E HN 0.405 nan 8.360 nan 0.000 0.454 175 L N -2.038 119.190 121.223 0.008 0.000 2.313 175 L HA 0.263 4.603 4.340 0.000 0.000 0.214 175 L C 1.046 177.920 176.870 0.007 0.000 1.119 175 L CA 1.490 56.334 54.840 0.006 0.000 0.809 175 L CB 0.012 42.074 42.059 0.006 0.000 0.933 175 L HN 0.055 nan 8.230 nan 0.000 0.449 176 G N -0.362 108.444 108.800 0.010 0.000 2.399 176 G HA2 0.339 4.299 3.960 0.000 0.000 0.256 176 G HA3 0.339 4.299 3.960 0.000 0.000 0.256 176 G C -1.822 173.087 174.900 0.014 0.000 1.236 176 G CA -0.278 44.828 45.100 0.011 0.000 0.914 176 G HN 0.698 nan 8.290 nan 0.000 0.482 177 N N -1.726 116.983 118.700 0.016 0.000 3.020 177 N HA 0.750 5.490 4.740 0.000 0.000 0.248 177 N C -0.456 175.068 175.510 0.024 0.000 1.480 177 N CA 0.075 53.137 53.050 0.020 0.000 0.874 177 N CB 1.453 39.951 38.487 0.019 0.000 1.433 177 N HN 1.620 nan 8.380 nan 0.000 0.530 178 G N -0.675 108.143 108.800 0.031 0.000 2.720 178 G HA2 0.520 4.480 3.960 0.000 0.000 0.295 178 G HA3 0.520 4.480 3.960 0.000 0.000 0.295 178 G C -2.010 172.921 174.900 0.051 0.000 1.437 178 G CA -0.701 44.421 45.100 0.036 0.000 0.886 178 G HN 0.612 nan 8.290 nan 0.000 0.509 179 N N 0.502 119.235 118.700 0.055 0.000 2.500 179 N HA 0.364 5.104 4.740 0.000 0.000 0.291 179 N C -1.305 174.255 175.510 0.084 0.000 1.092 179 N CA -0.335 52.759 53.050 0.073 0.000 0.890 179 N CB 2.254 40.773 38.487 0.053 0.000 1.466 179 N HN 0.345 nan 8.380 nan 0.000 0.507 180 I N 1.828 122.476 120.570 0.131 0.000 2.362 180 I HA 0.270 4.440 4.170 0.000 0.000 0.289 180 I C 0.223 176.456 176.117 0.193 0.000 0.994 180 I CA -0.501 60.882 61.300 0.137 0.000 1.158 180 I CB 1.575 39.648 38.000 0.121 0.000 1.315 180 I HN 0.032 nan 8.210 nan 0.000 0.451 181 K N 7.679 128.158 120.400 0.132 0.000 2.339 181 K HA 0.552 4.872 4.320 0.000 0.000 0.264 181 K C -1.323 175.347 176.600 0.117 0.000 0.986 181 K CA -0.602 55.757 56.287 0.120 0.000 0.866 181 K CB 1.435 33.977 32.500 0.070 0.000 1.103 181 K HN 0.578 nan 8.250 nan 0.000 0.441 182 L N 2.685 123.995 121.223 0.145 0.000 2.316 182 L HA 0.261 4.601 4.340 0.000 0.000 0.280 182 L C 0.064 176.982 176.870 0.080 0.000 1.006 182 L CA -0.427 54.486 54.840 0.122 0.000 0.836 182 L CB 1.880 44.050 42.059 0.184 0.000 1.221 182 L HN 0.506 nan 8.230 nan 0.000 0.418 183 S N 2.009 117.742 115.700 0.054 0.000 2.584 183 S HA 0.169 4.639 4.470 0.000 0.000 0.273 183 S C -0.210 174.408 174.600 0.030 0.000 1.311 183 S CA -0.371 57.850 58.200 0.035 0.000 1.034 183 S CB 1.273 64.489 63.200 0.027 0.000 0.939 183 S HN 0.565 nan 8.310 nan 0.000 0.513 184 Q N 1.957 121.769 119.800 0.020 0.000 2.311 184 Q HA 0.150 4.490 4.340 0.000 0.000 0.272 184 Q C -0.040 175.968 176.000 0.012 0.000 1.012 184 Q CA -0.116 55.695 55.803 0.014 0.000 0.891 184 Q CB 0.436 29.178 28.738 0.007 0.000 1.201 184 Q HN 0.668 nan 8.270 nan 0.000 0.391 185 T N 0.867 115.428 114.554 0.011 0.000 2.771 185 T HA 0.399 4.749 4.350 0.000 0.000 0.291 185 T C 0.615 175.318 174.700 0.005 0.000 0.954 185 T CA -0.073 62.033 62.100 0.009 0.000 1.045 185 T CB 1.468 70.342 68.868 0.010 0.000 0.917 185 T HN 0.689 nan 8.240 nan 0.000 0.484 186 S N 3.312 119.015 115.700 0.005 0.000 3.039 186 S HA 0.095 4.566 4.470 0.000 0.000 0.251 186 S C 1.247 175.849 174.600 0.003 0.000 1.064 186 S CA 0.383 58.584 58.200 0.003 0.000 0.822 186 S CB -0.801 62.401 63.200 0.003 0.000 0.802 186 S HN 0.949 nan 8.310 nan 0.000 0.519 187 N N 2.592 121.295 118.700 0.004 0.000 1.109 187 N HA -0.324 4.416 4.740 0.000 0.000 0.142 187 N C 0.996 176.507 175.510 0.003 0.000 0.434 187 N CA 2.368 55.420 53.050 0.004 0.000 0.976 187 N CB -1.351 37.139 38.487 0.004 0.000 1.494 187 N HN 0.428 nan 8.380 nan 0.000 0.474 188 V N -1.336 118.579 119.914 0.003 0.000 2.949 188 V HA 0.140 4.260 4.120 0.000 0.000 0.245 188 V C 0.009 176.104 176.094 0.001 0.000 1.086 188 V CA 1.030 63.331 62.300 0.002 0.000 1.097 188 V CB -1.407 30.417 31.823 0.002 0.000 0.762 188 V HN 0.993 nan 8.190 nan 0.000 0.470 189 D N -1.045 119.356 120.400 0.002 0.000 3.244 189 D HA -0.073 4.567 4.640 0.000 0.000 0.195 189 D C -0.764 175.537 176.300 0.001 0.000 1.032 189 D CA 0.230 54.230 54.000 0.001 0.000 0.949 189 D CB -1.398 39.402 40.800 -0.000 0.000 0.805 189 D HN 0.335 nan 8.370 nan 0.000 0.398 190 K N 1.777 122.178 120.400 0.002 0.000 2.513 190 K HA 0.711 5.031 4.320 0.000 0.000 0.251 190 K C -0.315 176.286 176.600 0.002 0.000 0.939 190 K CA -0.201 56.087 56.287 0.002 0.000 0.793 190 K CB 1.897 34.398 32.500 0.003 0.000 1.241 190 K HN 0.584 nan 8.250 nan 0.000 0.431 191 E N 1.149 121.350 120.200 0.002 0.000 8.643 191 E HA -0.170 4.180 4.350 0.000 0.000 0.478 191 E C -0.195 176.407 176.600 0.002 0.000 1.175 191 E CA 0.429 56.831 56.400 0.003 0.000 2.097 191 E CB 0.062 29.765 29.700 0.004 0.000 1.001 191 E HN 0.659 nan 8.360 nan 0.000 0.262 192 E N 0.902 121.104 120.200 0.003 0.000 2.072 192 E HA -0.148 4.202 4.350 0.000 0.000 0.191 192 E C 0.280 176.882 176.600 0.003 0.000 0.985 192 E CA 1.524 57.925 56.400 0.002 0.000 0.801 192 E CB -0.009 29.694 29.700 0.005 0.000 0.750 192 E HN 0.393 nan 8.360 nan 0.000 0.452 193 E N 0.922 121.126 120.200 0.007 0.000 2.614 193 E HA 0.195 4.545 4.350 0.000 0.000 0.245 193 E C -0.776 175.829 176.600 0.007 0.000 1.039 193 E CA 0.485 56.890 56.400 0.009 0.000 0.948 193 E CB 0.018 29.725 29.700 0.010 0.000 0.937 193 E HN 0.194 nan 8.360 nan 0.000 0.498 194 A N 2.712 125.536 122.820 0.007 0.000 2.529 194 A HA 0.385 4.705 4.320 0.000 0.000 0.300 194 A C -1.608 175.980 177.584 0.005 0.000 0.942 194 A CA -0.424 51.618 52.037 0.007 0.000 0.614 194 A CB 0.553 19.556 19.000 0.004 0.000 1.367 194 A HN 0.493 nan 8.150 nan 0.000 0.443 195 V N 1.862 121.782 119.914 0.009 0.000 2.409 195 V HA 0.733 4.853 4.120 0.000 0.000 0.291 195 V C 0.208 176.303 176.094 0.001 0.000 1.020 195 V CA 0.296 62.601 62.300 0.009 0.000 0.848 195 V CB 1.456 33.297 31.823 0.029 0.000 0.990 195 V HN 1.433 nan 8.190 nan 0.000 0.430 196 T N 2.945 117.493 114.554 -0.011 0.000 2.824 196 T HA 0.817 5.167 4.350 0.000 0.000 0.282 196 T C -0.772 173.914 174.700 -0.022 0.000 0.993 196 T CA -0.538 61.553 62.100 -0.014 0.000 0.967 196 T CB 1.502 70.359 68.868 -0.018 0.000 0.960 196 T HN 0.225 nan 8.240 nan 0.000 0.441 197 I N 2.491 123.051 120.570 -0.018 0.000 2.392 197 I HA 0.336 4.506 4.170 0.000 0.000 0.295 197 I C 0.292 176.397 176.117 -0.021 0.000 0.985 197 I CA -0.562 60.723 61.300 -0.024 0.000 1.221 197 I CB 1.611 39.599 38.000 -0.019 0.000 1.366 197 I HN 0.622 nan 8.210 nan 0.000 0.467 198 E N 7.166 127.352 120.200 -0.023 0.000 2.173 198 E HA 0.313 4.663 4.350 0.000 0.000 0.249 198 E C -0.767 175.829 176.600 -0.007 0.000 0.923 198 E CA -0.381 56.011 56.400 -0.014 0.000 0.754 198 E CB 1.448 31.139 29.700 -0.015 0.000 1.177 198 E HN 0.480 nan 8.360 nan 0.000 0.430 199 M N 2.344 121.941 119.600 -0.005 0.000 2.314 199 M HA 0.190 4.670 4.480 0.000 0.000 0.342 199 M C 0.128 176.429 176.300 0.003 0.000 1.171 199 M CA -0.084 55.215 55.300 -0.002 0.000 1.098 199 M CB 0.931 33.528 32.600 -0.005 0.000 1.559 199 M HN 0.261 nan 8.290 nan 0.000 0.459 200 N N 1.436 120.140 118.700 0.007 0.000 2.594 200 N HA 0.148 4.888 4.740 0.000 0.000 0.237 200 N C -0.882 174.630 175.510 0.003 0.000 1.057 200 N CA 0.392 53.445 53.050 0.005 0.000 0.883 200 N CB 0.542 39.033 38.487 0.007 0.000 1.538 200 N HN 0.541 nan 8.380 nan 0.000 0.451 201 E N 0.094 120.299 120.200 0.007 0.000 2.288 201 E HA 0.502 4.852 4.350 0.000 0.000 0.268 201 E C -2.729 173.874 176.600 0.005 0.000 0.885 201 E CA -1.923 54.480 56.400 0.005 0.000 0.767 201 E CB 2.270 31.974 29.700 0.007 0.000 1.220 201 E HN -0.051 nan 8.360 nan 0.000 0.427 202 P HA 0.087 nan 4.420 nan 0.000 0.269 202 P C -1.044 176.256 177.300 -0.000 0.000 1.215 202 P CA -0.137 62.960 63.100 -0.005 0.000 0.780 202 P CB 0.563 32.258 31.700 -0.009 0.000 0.898 203 V N 2.594 122.506 119.914 -0.003 0.000 2.888 203 V HA 0.408 4.528 4.120 0.000 0.000 0.309 203 V C -0.632 175.457 176.094 -0.009 0.000 1.114 203 V CA -0.382 61.922 62.300 0.007 0.000 0.940 203 V CB 2.130 33.970 31.823 0.029 0.000 1.021 203 V HN 0.467 nan 8.190 nan 0.000 0.426 204 Q N 4.180 123.973 119.800 -0.011 0.000 2.695 204 Q HA 0.655 4.995 4.340 0.000 0.000 0.246 204 Q C -2.056 173.920 176.000 -0.041 0.000 0.961 204 Q CA -0.295 55.492 55.803 -0.026 0.000 0.708 204 Q CB 1.297 30.017 28.738 -0.030 0.000 1.282 204 Q HN 0.718 nan 8.270 nan 0.000 0.482 205 L N 1.299 122.501 121.223 -0.036 0.000 2.319 205 L HA 0.703 5.043 4.340 0.000 0.000 0.267 205 L C -0.229 176.478 176.870 -0.272 0.000 1.011 205 L CA -0.923 53.812 54.840 -0.175 0.000 0.818 205 L CB 2.474 44.419 42.059 -0.190 0.000 1.316 205 L HN 0.403 nan 8.230 nan 0.000 0.432 206 T N 0.890 115.142 114.554 -0.503 0.000 2.797 206 T HA 0.725 5.075 4.350 0.000 0.000 0.279 206 T C -0.934 173.353 174.700 -0.687 0.000 0.991 206 T CA -0.279 61.599 62.100 -0.371 0.000 0.979 206 T CB 0.814 69.563 68.868 -0.198 0.000 0.943 206 T HN 0.144 nan 8.240 nan 0.000 0.444 207 F N 0.480 120.465 119.950 0.059 0.000 2.626 207 F HA 0.645 5.173 4.527 0.002 0.000 0.311 207 F C 0.032 175.871 175.800 0.066 0.000 1.088 207 F CA -1.457 56.583 58.000 0.067 0.000 0.949 207 F CB 1.400 40.459 39.000 0.097 0.000 1.322 207 F HN 0.611 nan 8.300 nan 0.000 0.461 208 A N 2.069 125.058 122.820 0.282 0.000 2.347 208 A HA 0.471 4.792 4.320 0.000 0.000 0.287 208 A C 0.640 178.320 177.584 0.160 0.000 1.199 208 A CA -0.233 51.933 52.037 0.215 0.000 0.851 208 A CB 0.022 19.203 19.000 0.303 0.000 1.118 208 A HN 0.941 nan 8.150 nan 0.000 0.525 209 L N 2.068 123.327 121.223 0.061 0.000 2.362 209 L HA -0.084 4.256 4.340 0.000 0.000 0.219 209 L C 2.650 179.432 176.870 -0.147 0.000 1.134 209 L CA 0.928 55.737 54.840 -0.051 0.000 0.807 209 L CB -0.279 41.727 42.059 -0.089 0.000 0.927 209 L HN 0.899 nan 8.230 nan 0.000 0.447 210 R N -0.970 119.471 120.500 -0.099 0.000 2.081 210 R HA -0.191 4.149 4.340 0.000 0.000 0.235 210 R C 2.124 178.210 176.300 -0.358 0.000 1.131 210 R CA 1.774 57.718 56.100 -0.261 0.000 0.960 210 R CB -0.157 30.012 30.300 -0.218 0.000 0.856 210 R HN 0.297 nan 8.270 nan 0.000 0.436 211 Y N 0.059 120.253 120.300 -0.176 0.000 2.269 211 Y HA -0.034 4.516 4.550 -0.000 0.000 0.294 211 Y C 2.120 177.551 175.900 -0.782 0.000 1.120 211 Y CA 0.776 58.755 58.100 -0.201 0.000 1.159 211 Y CB -0.055 38.316 38.460 -0.148 0.000 1.024 211 Y HN -0.029 nan 8.280 nan 0.000 0.532 212 L N 0.034 120.941 121.223 -0.526 0.000 2.042 212 L HA -0.293 4.047 4.340 0.000 0.000 0.210 212 L C 1.853 178.450 176.870 -0.455 0.000 1.076 212 L CA 1.304 55.793 54.840 -0.585 0.000 0.749 212 L CB -0.542 41.378 42.059 -0.231 0.000 0.893 212 L HN 0.305 nan 8.230 nan 0.000 0.432 213 N N -0.544 117.895 118.700 -0.434 0.000 2.453 213 N HA -0.117 4.623 4.740 0.000 0.000 0.183 213 N C 1.714 176.984 175.510 -0.401 0.000 1.041 213 N CA 1.075 53.873 53.050 -0.420 0.000 0.900 213 N CB -0.079 38.136 38.487 -0.453 0.000 0.961 213 N HN 0.246 nan 8.380 nan 0.000 0.443 214 F N 0.570 120.355 119.950 -0.275 0.000 2.113 214 F HA -0.045 4.482 4.527 -0.000 0.000 0.297 214 F C 1.974 177.691 175.800 -0.139 0.000 1.103 214 F CA 0.628 58.528 58.000 -0.167 0.000 1.248 214 F CB -0.699 38.246 39.000 -0.093 0.000 0.999 214 F HN -0.079 nan 8.300 nan 0.000 0.475 215 F N 0.674 120.497 119.950 -0.212 0.000 2.120 215 F HA -0.220 4.307 4.527 0.000 0.000 0.300 215 F C 2.795 178.308 175.800 -0.478 0.000 1.095 215 F CA 1.570 59.111 58.000 -0.764 0.000 1.249 215 F CB -2.308 36.385 39.000 -0.512 0.000 0.995 215 F HN 0.059 nan 8.300 nan 0.000 0.480 216 T N -2.503 112.026 114.554 -0.041 0.000 3.098 216 T HA -0.127 4.223 4.350 0.000 0.000 0.266 216 T C 1.698 176.322 174.700 -0.127 0.000 1.145 216 T CA 0.684 62.755 62.100 -0.049 0.000 1.092 216 T CB -0.401 68.420 68.868 -0.080 0.000 0.908 216 T HN 0.038 nan 8.240 nan 0.000 0.526 217 K N 1.270 121.609 120.400 -0.102 0.000 2.520 217 K HA 0.181 4.501 4.320 0.000 0.000 0.197 217 K C 1.939 178.482 176.600 -0.095 0.000 1.043 217 K CA 0.807 57.058 56.287 -0.060 0.000 0.944 217 K CB -0.414 32.098 32.500 0.021 0.000 0.770 217 K HN 0.566 nan 8.250 nan 0.000 0.480 218 A N -0.620 122.056 122.820 -0.239 0.000 2.275 218 A HA 0.042 4.362 4.320 0.000 0.000 0.212 218 A C 1.602 178.970 177.584 -0.360 0.000 1.201 218 A CA 0.432 52.277 52.037 -0.321 0.000 0.843 218 A CB -0.181 18.527 19.000 -0.486 0.000 0.873 218 A HN 0.168 nan 8.150 nan 0.000 0.492 219 T N 1.449 115.866 114.554 -0.229 0.000 2.881 219 T HA -0.054 4.296 4.350 0.000 0.000 0.270 219 T C -0.507 174.207 174.700 0.023 0.000 1.068 219 T CA 1.552 63.628 62.100 -0.040 0.000 1.131 219 T CB -0.829 68.056 68.868 0.028 0.000 0.871 219 T HN 0.385 nan 8.240 nan 0.000 0.479 220 P HA 0.038 nan 4.420 nan 0.000 0.223 220 P C 1.103 178.419 177.300 0.027 0.000 1.144 220 P CA 0.773 63.879 63.100 0.010 0.000 0.783 220 P CB -0.138 31.561 31.700 -0.003 0.000 0.771 221 L N -2.694 118.548 121.223 0.032 0.000 2.509 221 L HA 0.125 4.465 4.340 0.000 0.000 0.222 221 L C 0.781 177.708 176.870 0.095 0.000 1.123 221 L CA 0.352 55.225 54.840 0.056 0.000 0.856 221 L CB 0.152 42.245 42.059 0.058 0.000 0.985 221 L HN -0.069 nan 8.230 nan 0.000 0.456 222 S N -2.053 113.725 115.700 0.129 0.000 2.579 222 S HA 0.128 4.598 4.470 0.000 0.000 0.290 222 S C 0.490 175.174 174.600 0.140 0.000 1.123 222 S CA -0.228 58.057 58.200 0.143 0.000 0.894 222 S CB 1.157 64.476 63.200 0.199 0.000 1.095 222 S HN 0.102 nan 8.310 nan 0.000 0.450 223 S N 1.766 117.518 115.700 0.086 0.000 2.593 223 S HA 0.269 4.739 4.470 0.000 0.000 0.217 223 S C 0.729 175.368 174.600 0.064 0.000 0.966 223 S CA 0.520 58.762 58.200 0.070 0.000 0.914 223 S CB 0.039 63.265 63.200 0.043 0.000 0.776 223 S HN 0.970 nan 8.310 nan 0.000 0.523 224 T N 0.229 114.817 114.554 0.057 0.000 2.912 224 T HA 0.618 4.968 4.350 0.000 0.000 0.299 224 T C -1.543 173.115 174.700 -0.070 0.000 1.052 224 T CA -0.580 61.519 62.100 -0.001 0.000 0.996 224 T CB 1.994 70.852 68.868 -0.018 0.000 1.070 224 T HN 0.129 nan 8.240 nan 0.000 0.465 225 V N 4.643 124.453 119.914 -0.174 0.000 2.709 225 V HA 0.832 4.952 4.120 0.000 0.000 0.308 225 V C -0.224 175.641 176.094 -0.381 0.000 1.062 225 V CA -0.249 61.795 62.300 -0.427 0.000 0.901 225 V CB 2.194 33.674 31.823 -0.572 0.000 1.003 225 V HN 1.212 nan 8.190 nan 0.000 0.425 226 T N 5.534 119.846 114.554 -0.403 0.000 2.794 226 T HA 0.716 5.066 4.350 0.000 0.000 0.280 226 T C -0.679 173.773 174.700 -0.413 0.000 0.987 226 T CA -0.605 61.290 62.100 -0.342 0.000 0.993 226 T CB 1.053 69.765 68.868 -0.260 0.000 0.939 226 T HN 0.556 nan 8.240 nan 0.000 0.449 227 L N 3.084 124.076 121.223 -0.386 0.000 2.287 227 L HA 0.580 4.920 4.340 0.000 0.000 0.287 227 L C -0.042 176.619 176.870 -0.348 0.000 1.022 227 L CA -0.856 53.746 54.840 -0.397 0.000 0.814 227 L CB 1.662 43.497 42.059 -0.373 0.000 1.217 227 L HN 0.735 nan 8.230 nan 0.000 0.420 228 S N 4.338 119.762 115.700 -0.460 0.000 2.498 228 S HA 0.761 5.231 4.470 0.000 0.000 0.317 228 S C -0.539 173.721 174.600 -0.566 0.000 1.090 228 S CA -0.659 57.196 58.200 -0.576 0.000 1.089 228 S CB 1.926 64.576 63.200 -0.917 0.000 0.997 228 S HN 0.542 nan 8.310 nan 0.000 0.470 229 M N 2.568 122.056 119.600 -0.187 0.000 2.327 229 M HA 0.546 5.026 4.480 0.000 0.000 0.298 229 M C -0.938 175.510 176.300 0.245 0.000 1.065 229 M CA 0.171 55.503 55.300 0.053 0.000 0.916 229 M CB 2.176 34.806 32.600 0.050 0.000 1.630 229 M HN 0.672 nan 8.290 nan 0.000 0.442 230 S N 1.281 117.169 115.700 0.313 0.000 2.588 230 S HA 0.803 5.273 4.470 0.000 0.000 0.275 230 S C -0.949 173.741 174.600 0.150 0.000 1.130 230 S CA -0.938 57.386 58.200 0.206 0.000 0.855 230 S CB 1.945 65.248 63.200 0.171 0.000 1.116 230 S HN 0.830 nan 8.310 nan 0.000 0.472 231 A N 1.342 124.214 122.820 0.086 0.000 2.567 231 A HA 0.353 4.673 4.320 0.000 0.000 0.240 231 A C 0.169 177.786 177.584 0.056 0.000 1.053 231 A CA 0.399 52.468 52.037 0.053 0.000 0.755 231 A CB -0.751 18.265 19.000 0.026 0.000 0.978 231 A HN 0.949 nan 8.150 nan 0.000 0.507 232 D N -1.612 118.815 120.400 0.046 0.000 2.911 232 D HA -0.150 4.490 4.640 0.000 0.000 0.227 232 D C -0.022 176.320 176.300 0.070 0.000 1.164 232 D CA 1.684 55.708 54.000 0.041 0.000 0.782 232 D CB -2.142 38.670 40.800 0.020 0.000 1.094 232 D HN 1.401 nan 8.370 nan 0.000 0.425 233 V N -5.583 114.403 119.914 0.120 0.000 3.160 233 V HA 0.885 5.005 4.120 0.000 0.000 0.310 233 V C -2.646 173.600 176.094 0.254 0.000 1.181 233 V CA -2.213 60.185 62.300 0.163 0.000 1.047 233 V CB 2.369 34.286 31.823 0.157 0.000 1.068 233 V HN -0.254 nan 8.190 nan 0.000 0.441 234 P HA 0.306 nan 4.420 nan 0.000 0.269 234 P C -0.646 176.821 177.300 0.278 0.000 1.209 234 P CA -0.124 63.165 63.100 0.316 0.000 0.776 234 P CB 0.338 32.228 31.700 0.317 0.000 0.876 235 L N 3.967 125.294 121.223 0.174 0.000 2.380 235 L HA 0.261 4.601 4.340 0.000 0.000 0.273 235 L C -0.829 175.893 176.870 -0.245 0.000 1.138 235 L CA -0.054 54.701 54.840 -0.142 0.000 0.832 235 L CB 0.501 42.165 42.059 -0.657 0.000 1.124 235 L HN 0.065 nan 8.230 nan 0.000 0.454 236 V N 5.255 124.898 119.914 -0.452 0.000 2.472 236 V HA 0.495 4.615 4.120 0.000 0.000 0.290 236 V C -0.166 175.644 176.094 -0.473 0.000 1.037 236 V CA -0.746 61.173 62.300 -0.636 0.000 0.908 236 V CB 1.394 32.724 31.823 -0.822 0.000 0.985 236 V HN 0.567 nan 8.190 nan 0.000 0.454 237 V N 3.876 123.570 119.914 -0.368 0.000 2.350 237 V HA 0.416 4.536 4.120 0.000 0.000 0.285 237 V C -0.096 175.870 176.094 -0.213 0.000 1.014 237 V CA -0.395 61.762 62.300 -0.239 0.000 0.831 237 V CB 1.356 33.229 31.823 0.083 0.000 1.000 237 V HN 0.992 nan 8.190 nan 0.000 0.433 238 E N 4.071 124.043 120.200 -0.379 0.000 2.145 238 E HA 0.493 4.843 4.350 0.000 0.000 0.270 238 E C -1.817 174.552 176.600 -0.386 0.000 0.906 238 E CA -0.626 55.592 56.400 -0.305 0.000 0.761 238 E CB 1.263 30.768 29.700 -0.326 0.000 1.116 238 E HN 0.629 nan 8.360 nan 0.000 0.408 239 Y N 2.940 123.237 120.300 -0.006 0.000 2.328 239 Y HA 0.309 4.859 4.550 -0.000 0.000 0.337 239 Y C 0.155 176.080 175.900 0.042 0.000 0.966 239 Y CA -0.840 57.282 58.100 0.036 0.000 1.136 239 Y CB 1.374 39.895 38.460 0.101 0.000 1.170 239 Y HN 0.231 nan 8.280 nan 0.000 0.470 240 K N 4.180 124.656 120.400 0.127 0.000 2.276 240 K HA 0.417 4.737 4.320 0.000 0.000 0.283 240 K C -0.510 176.156 176.600 0.111 0.000 1.044 240 K CA -0.295 56.060 56.287 0.114 0.000 0.944 240 K CB 0.978 33.511 32.500 0.055 0.000 1.012 240 K HN 0.642 nan 8.250 nan 0.000 0.472 241 I N 3.183 123.806 120.570 0.088 0.000 2.257 241 I HA 0.087 4.257 4.170 0.000 0.000 0.290 241 I C 0.248 176.370 176.117 0.008 0.000 1.137 241 I CA -0.312 61.012 61.300 0.039 0.000 1.255 241 I CB 0.349 38.353 38.000 0.007 0.000 1.485 241 I HN 0.767 nan 8.210 nan 0.000 0.534 242 A N 4.590 127.419 122.820 0.016 0.000 1.999 242 A HA -0.248 4.072 4.320 0.000 0.000 0.261 242 A C 0.623 178.198 177.584 -0.014 0.000 1.316 242 A CA 0.486 52.523 52.037 -0.000 0.000 0.752 242 A CB -1.321 17.671 19.000 -0.013 0.000 1.166 242 A HN 0.863 nan 8.150 nan 0.000 0.311 243 D N -1.077 119.323 120.400 -0.001 0.000 2.971 243 D HA -0.214 4.426 4.640 0.000 0.000 0.212 243 D C 0.499 176.781 176.300 -0.030 0.000 1.243 243 D CA 1.791 55.787 54.000 -0.006 0.000 0.781 243 D CB -0.479 40.319 40.800 -0.003 0.000 0.894 243 D HN 1.047 nan 8.370 nan 0.000 0.392 244 M N -1.397 118.178 119.600 -0.042 0.000 1.680 244 M HA 0.199 4.679 4.480 0.000 0.000 0.338 244 M C 0.754 176.999 176.300 -0.092 0.000 0.832 244 M CA 0.873 56.123 55.300 -0.083 0.000 1.132 244 M CB 0.571 33.082 32.600 -0.149 0.000 2.249 244 M HN 0.292 nan 8.290 nan 0.000 0.827 245 G N 0.390 109.140 108.800 -0.084 0.000 2.563 245 G HA2 0.300 4.260 3.960 0.000 0.000 0.068 245 G HA3 0.300 4.260 3.960 0.000 0.000 0.068 245 G C -1.529 173.320 174.900 -0.085 0.000 1.001 245 G CA -0.034 44.948 45.100 -0.197 0.000 1.188 245 G HN 0.731 nan 8.290 nan 0.000 0.512 246 H N -1.370 117.692 119.070 -0.014 0.000 3.057 246 H HA 0.511 5.067 4.556 0.000 0.000 0.308 246 H C -2.306 172.999 175.328 -0.038 0.000 1.276 246 H CA -0.791 55.249 56.048 -0.013 0.000 1.325 246 H CB 1.247 30.994 29.762 -0.026 0.000 1.963 246 H HN 0.746 nan 8.280 nan 0.000 0.524 247 L N 1.994 123.293 121.223 0.126 0.000 2.282 247 L HA 0.445 4.785 4.340 0.000 0.000 0.288 247 L C -0.416 176.411 176.870 -0.071 0.000 1.033 247 L CA -0.124 54.695 54.840 -0.036 0.000 0.807 247 L CB 1.112 43.133 42.059 -0.063 0.000 1.209 247 L HN 0.572 nan 8.230 nan 0.000 0.423 248 K N 4.886 125.158 120.400 -0.213 0.000 2.376 248 K HA 0.432 4.752 4.320 0.000 0.000 0.257 248 K C -1.699 174.629 176.600 -0.452 0.000 0.939 248 K CA -0.547 55.585 56.287 -0.258 0.000 0.809 248 K CB 1.807 34.226 32.500 -0.135 0.000 1.121 248 K HN 0.356 nan 8.250 nan 0.000 0.425 249 Y N 1.879 121.964 120.300 -0.358 0.000 2.331 249 Y HA 0.281 4.831 4.550 0.000 0.000 0.338 249 Y C -0.524 175.041 175.900 -0.558 0.000 0.976 249 Y CA -0.713 57.014 58.100 -0.623 0.000 1.137 249 Y CB 0.835 38.363 38.460 -1.553 0.000 1.172 249 Y HN 0.423 nan 8.280 nan 0.000 0.478 250 Y N 3.494 123.690 120.300 -0.174 0.000 2.342 250 Y HA 0.533 5.083 4.550 -0.000 0.000 0.334 250 Y C -0.595 175.354 175.900 0.082 0.000 1.067 250 Y CA -0.961 57.113 58.100 -0.044 0.000 1.128 250 Y CB 1.529 39.980 38.460 -0.016 0.000 1.200 250 Y HN 0.469 nan 8.280 nan 0.000 0.464 251 L N 3.151 124.530 121.223 0.260 0.000 2.404 251 L HA 0.792 5.132 4.340 0.000 0.000 0.272 251 L C -0.432 176.614 176.870 0.293 0.000 0.980 251 L CA -0.760 54.263 54.840 0.306 0.000 0.836 251 L CB 1.109 43.391 42.059 0.370 0.000 1.238 251 L HN 0.699 nan 8.230 nan 0.000 0.408 252 A N 6.979 129.927 122.820 0.213 0.000 2.565 252 A HA 0.466 4.786 4.320 0.000 0.000 0.237 252 A C -2.285 175.455 177.584 0.259 0.000 1.053 252 A CA -0.398 51.758 52.037 0.198 0.000 0.755 252 A CB -0.928 18.127 19.000 0.091 0.000 0.980 252 A HN 0.597 nan 8.150 nan 0.000 0.506 253 P HA 0.357 nan 4.420 nan 0.000 0.276 253 P C -1.151 176.108 177.300 -0.069 0.000 1.252 253 P CA -0.524 62.539 63.100 -0.061 0.000 0.802 253 P CB 0.711 32.304 31.700 -0.177 0.000 1.035 254 K N 1.133 121.434 120.400 -0.165 0.000 2.274 254 K HA 0.684 5.004 4.320 0.000 0.000 0.262 254 K C -0.485 176.047 176.600 -0.113 0.000 0.961 254 K CA -0.847 55.387 56.287 -0.089 0.000 0.833 254 K CB 1.384 33.857 32.500 -0.046 0.000 1.102 254 K HN 0.264 nan 8.250 nan 0.000 0.436 255 I N 0.766 121.294 120.570 -0.070 0.000 3.100 255 I HA 0.163 4.333 4.170 0.000 0.000 0.312 255 I C -0.500 175.594 176.117 -0.038 0.000 1.063 255 I CA -0.899 60.363 61.300 -0.063 0.000 1.031 255 I CB 1.643 39.612 38.000 -0.052 0.000 1.243 255 I HN 0.770 nan 8.210 nan 0.000 0.483 256 E N 2.177 122.357 120.200 -0.033 0.000 2.354 256 E HA 0.199 4.549 4.350 0.000 0.000 0.269 256 E C -0.454 176.138 176.600 -0.014 0.000 1.036 256 E CA -0.359 56.029 56.400 -0.021 0.000 0.876 256 E CB 0.204 29.892 29.700 -0.020 0.000 1.009 256 E HN 0.681 nan 8.360 nan 0.000 0.416 257 D N 0.000 120.394 120.400 -0.009 0.000 6.856 257 D HA 0.000 4.640 4.640 0.000 0.000 0.175 257 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 257 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683