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 3ez4_1_F DATA FIRST_RESID -1 DATA SEQUENCE HHMVTVPKLQ AMREAGEKIA MLTSYDASFA ALLDRANVDV QLIGDSLGNV DATA SEQUENCE LQGQATTLPV TLDDIAYHTA CVARAQPRGL VVADLPFGTY GTPADAFASA DATA SEQUENCE VKLMRAGAQM VKLEGGEWLA ETVRFLVERA VPVCAHVGLX XXXXXXXXXX DATA SEQUENCE XXXXXXEAGA AQLLRDARAV EEAGAQLIVL EAVPTLVAAE VTRELSIPTI DATA SEQUENCE GIGAGAECSG QVLVLHDMLG VFPGKRPRFV KDFMQGQPSI FAAVEAYVRA DATA SEQUENCE VKDGSFPGPE HSF 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 0.000 175.222 175.328 -0.176 0.000 0.993 -1 H CA 0.000 55.956 56.048 -0.153 0.000 1.023 -1 H CB 0.000 29.643 29.762 -0.198 0.000 1.292 0 H N 1.163 120.056 119.070 -0.296 0.000 2.551 0 H HA 0.281 4.837 4.556 -0.000 0.000 0.271 0 H C 0.488 175.770 175.328 -0.076 0.000 0.984 0 H CA -0.388 55.551 56.048 -0.181 0.000 1.164 0 H CB 0.554 30.175 29.762 -0.234 0.000 1.437 0 H HN 0.036 nan 8.280 nan 0.000 0.550 1 M N 1.626 121.249 119.600 0.038 0.000 2.217 1 M HA 0.086 4.566 4.480 -0.000 0.000 0.354 1 M C -0.105 176.217 176.300 0.036 0.000 1.225 1 M CA -0.408 54.911 55.300 0.031 0.000 1.137 1 M CB 1.316 33.925 32.600 0.016 0.000 1.576 1 M HN -0.120 nan 8.290 nan 0.000 0.461 2 V N 3.868 123.799 119.914 0.028 0.000 2.389 2 V HA 0.268 4.388 4.120 -0.000 0.000 0.264 2 V C 0.771 176.875 176.094 0.017 0.000 1.049 2 V CA -0.418 61.896 62.300 0.024 0.000 0.932 2 V CB 0.302 32.136 31.823 0.018 0.000 1.011 2 V HN 1.014 nan 8.190 nan 0.000 0.475 3 T N 1.661 116.225 114.554 0.018 0.000 2.937 3 T HA 0.496 4.846 4.350 -0.000 0.000 0.283 3 T C 1.100 175.805 174.700 0.009 0.000 1.012 3 T CA -0.596 61.512 62.100 0.013 0.000 0.997 3 T CB 1.760 70.636 68.868 0.014 0.000 1.136 3 T HN 0.040 nan 8.240 nan 0.000 0.551 4 V N 1.703 121.621 119.914 0.007 0.000 2.295 4 V HA -0.028 4.092 4.120 -0.000 0.000 0.246 4 V C -0.603 175.493 176.094 0.003 0.000 1.049 4 V CA 1.505 63.807 62.300 0.003 0.000 1.024 4 V CB -1.616 30.208 31.823 0.002 0.000 0.648 4 V HN 0.745 nan 8.190 nan 0.000 0.447 5 P HA -0.174 nan 4.420 nan 0.000 0.218 5 P C 1.587 178.891 177.300 0.006 0.000 1.148 5 P CA 1.351 64.453 63.100 0.004 0.000 0.822 5 P CB -0.011 31.691 31.700 0.004 0.000 0.784 6 K N 0.182 120.589 120.400 0.011 0.000 2.097 6 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 6 K C 1.931 178.537 176.600 0.010 0.000 1.050 6 K CA 1.308 57.604 56.287 0.015 0.000 0.938 6 K CB -1.214 31.300 32.500 0.023 0.000 0.718 6 K HN 0.076 nan 8.250 nan 0.000 0.442 7 L N 0.237 121.463 121.223 0.006 0.000 2.093 7 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 7 L C 2.568 179.437 176.870 -0.001 0.000 1.085 7 L CA 1.191 56.032 54.840 0.002 0.000 0.755 7 L CB -0.474 41.584 42.059 -0.001 0.000 0.904 7 L HN 0.278 nan 8.230 nan 0.000 0.435 8 Q N 0.611 120.411 119.800 -0.001 0.000 2.050 8 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 8 Q C 2.239 178.238 176.000 -0.002 0.000 0.980 8 Q CA 2.074 57.875 55.803 -0.003 0.000 0.840 8 Q CB -0.267 28.469 28.738 -0.003 0.000 0.898 8 Q HN 0.410 nan 8.270 nan 0.000 0.424 9 A N -0.059 122.762 122.820 0.001 0.000 1.978 9 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 9 A C 2.108 179.693 177.584 0.001 0.000 1.170 9 A CA 1.738 53.776 52.037 0.002 0.000 0.636 9 A CB -0.561 18.442 19.000 0.005 0.000 0.810 9 A HN 0.522 nan 8.150 nan 0.000 0.448 10 M N -1.531 118.070 119.600 0.001 0.000 2.132 10 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 10 M C 2.384 178.681 176.300 -0.005 0.000 1.065 10 M CA 1.809 57.108 55.300 -0.001 0.000 1.122 10 M CB -0.275 32.324 32.600 -0.002 0.000 1.365 10 M HN 0.519 nan 8.290 nan 0.000 0.411 11 R N 0.582 121.078 120.500 -0.006 0.000 2.083 11 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 11 R C 1.897 178.192 176.300 -0.007 0.000 1.137 11 R CA 1.710 57.804 56.100 -0.008 0.000 0.951 11 R CB -0.084 30.211 30.300 -0.009 0.000 0.851 11 R HN 0.256 nan 8.270 nan 0.000 0.434 12 E N 0.336 120.533 120.200 -0.006 0.000 2.077 12 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 12 E C 1.773 178.370 176.600 -0.005 0.000 0.989 12 E CA 1.432 57.829 56.400 -0.005 0.000 0.800 12 E CB -0.331 29.366 29.700 -0.004 0.000 0.746 12 E HN 0.507 nan 8.360 nan 0.000 0.452 13 A N -0.012 122.806 122.820 -0.004 0.000 2.167 13 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 13 A C 1.684 179.265 177.584 -0.005 0.000 1.151 13 A CA 1.164 53.199 52.037 -0.003 0.000 0.735 13 A CB -0.330 18.670 19.000 -0.001 0.000 0.802 13 A HN 0.294 nan 8.150 nan 0.000 0.467 14 G N -0.713 108.083 108.800 -0.007 0.000 2.137 14 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.237 14 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.237 14 G C -0.089 174.804 174.900 -0.011 0.000 1.002 14 G CA 0.366 45.461 45.100 -0.009 0.000 0.702 14 G HN 0.716 nan 8.290 nan 0.000 0.515 15 E N 0.943 121.137 120.200 -0.011 0.000 2.081 15 E HA 0.379 4.729 4.350 -0.000 0.000 0.281 15 E C 0.396 176.985 176.600 -0.019 0.000 0.986 15 E CA -0.864 55.528 56.400 -0.014 0.000 0.796 15 E CB 0.372 30.067 29.700 -0.009 0.000 1.085 15 E HN 0.082 nan 8.360 nan 0.000 0.398 16 K N 3.817 124.201 120.400 -0.026 0.000 2.401 16 K HA 0.165 4.485 4.320 -0.000 0.000 0.278 16 K C 0.135 176.712 176.600 -0.039 0.000 1.018 16 K CA 0.014 56.281 56.287 -0.032 0.000 0.981 16 K CB 0.498 32.975 32.500 -0.040 0.000 0.933 16 K HN 0.542 nan 8.250 nan 0.000 0.477 17 I N 1.888 122.439 120.570 -0.030 0.000 2.371 17 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 17 I C 0.311 176.409 176.117 -0.032 0.000 1.028 17 I CA -0.401 60.884 61.300 -0.025 0.000 1.345 17 I CB 1.253 39.245 38.000 -0.012 0.000 1.407 17 I HN 0.484 nan 8.210 nan 0.000 0.501 18 A N 8.354 131.149 122.820 -0.043 0.000 2.249 18 A HA 0.694 5.014 4.320 -0.000 0.000 0.314 18 A C -0.432 177.188 177.584 0.060 0.000 1.290 18 A CA -0.490 51.521 52.037 -0.042 0.000 0.893 18 A CB 0.689 19.603 19.000 -0.143 0.000 1.165 18 A HN 0.798 nan 8.150 nan 0.000 0.530 19 M N 3.395 123.073 119.600 0.130 0.000 2.528 19 M HA 0.784 5.263 4.480 -0.000 0.000 0.321 19 M C -1.830 174.533 176.300 0.105 0.000 1.153 19 M CA -0.603 54.753 55.300 0.093 0.000 0.951 19 M CB 1.456 34.086 32.600 0.050 0.000 1.705 19 M HN 0.635 nan 8.290 nan 0.000 0.451 20 L N 1.864 123.086 121.223 -0.002 0.000 2.465 20 L HA 0.559 4.899 4.340 -0.000 0.000 0.257 20 L C -0.203 176.588 176.870 -0.132 0.000 0.988 20 L CA -0.924 53.850 54.840 -0.110 0.000 0.827 20 L CB 2.895 44.846 42.059 -0.181 0.000 1.397 20 L HN 0.819 nan 8.230 nan 0.000 0.410 21 T N -1.392 113.058 114.554 -0.174 0.000 2.828 21 T HA 0.521 4.870 4.350 -0.000 0.000 0.290 21 T C -0.127 174.277 174.700 -0.493 0.000 1.019 21 T CA -0.541 61.378 62.100 -0.302 0.000 1.031 21 T CB 1.695 70.404 68.868 -0.265 0.000 1.001 21 T HN 0.498 nan 8.240 nan 0.000 0.531 22 S N 0.669 115.889 115.700 -0.801 0.000 2.563 22 S HA 0.480 4.950 4.470 -0.000 0.000 0.279 22 S C -1.507 172.710 174.600 -0.638 0.000 1.155 22 S CA -0.806 57.056 58.200 -0.563 0.000 0.928 22 S CB 0.644 63.715 63.200 -0.215 0.000 1.107 22 S HN 0.767 nan 8.310 nan 0.000 0.462 23 Y N 2.029 122.381 120.300 0.086 0.000 2.610 23 Y HA 0.334 4.884 4.550 -0.000 0.000 0.254 23 Y C 0.086 176.126 175.900 0.235 0.000 1.110 23 Y CA -0.550 57.620 58.100 0.117 0.000 1.238 23 Y CB 0.432 38.866 38.460 -0.043 0.000 1.322 23 Y HN 0.722 nan 8.280 nan 0.000 0.547 24 D N -1.633 118.944 120.400 0.295 0.000 2.615 24 D HA 0.576 5.216 4.640 -0.000 0.000 0.267 24 D C 0.714 177.103 176.300 0.148 0.000 1.236 24 D CA -0.468 53.671 54.000 0.230 0.000 0.839 24 D CB 1.074 42.052 40.800 0.296 0.000 1.380 24 D HN -0.096 nan 8.370 nan 0.000 0.433 25 A N 0.398 123.263 122.820 0.075 0.000 1.930 25 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 25 A C 1.949 179.542 177.584 0.016 0.000 1.175 25 A CA 1.782 53.837 52.037 0.030 0.000 0.627 25 A CB -0.937 18.061 19.000 -0.003 0.000 0.815 25 A HN 0.436 nan 8.150 nan 0.000 0.443 26 S N -0.898 114.800 115.700 -0.003 0.000 2.345 26 S HA -0.048 4.422 4.470 -0.000 0.000 0.220 26 S C 1.599 176.109 174.600 -0.151 0.000 1.031 26 S CA 1.336 59.466 58.200 -0.117 0.000 0.996 26 S CB -0.493 62.583 63.200 -0.207 0.000 0.882 26 S HN 0.537 nan 8.310 nan 0.000 0.445 27 F N 1.942 121.897 119.950 0.008 0.000 2.186 27 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 27 F C 2.509 178.302 175.800 -0.013 0.000 1.090 27 F CA 0.671 58.667 58.000 -0.006 0.000 1.307 27 F CB -0.778 38.213 39.000 -0.015 0.000 1.019 27 F HN 0.169 nan 8.300 nan 0.000 0.489 28 A N -0.074 122.834 122.820 0.146 0.000 1.933 28 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 28 A C 2.409 180.021 177.584 0.046 0.000 1.175 28 A CA 1.750 53.831 52.037 0.073 0.000 0.628 28 A CB -1.227 17.800 19.000 0.045 0.000 0.814 28 A HN 0.302 nan 8.150 nan 0.000 0.444 29 A N -0.494 122.340 122.820 0.022 0.000 1.898 29 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 29 A C 2.203 179.795 177.584 0.013 0.000 1.181 29 A CA 1.411 53.447 52.037 -0.002 0.000 0.620 29 A CB -0.570 18.409 19.000 -0.035 0.000 0.819 29 A HN 0.607 nan 8.150 nan 0.000 0.442 30 L N -0.891 120.346 121.223 0.023 0.000 2.056 30 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 30 L C 2.206 179.180 176.870 0.172 0.000 1.078 30 L CA 1.166 56.061 54.840 0.092 0.000 0.749 30 L CB -0.238 41.861 42.059 0.066 0.000 0.901 30 L HN 0.283 nan 8.230 nan 0.000 0.433 31 L N 0.031 121.331 121.223 0.128 0.000 2.079 31 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 31 L C 2.141 179.057 176.870 0.077 0.000 1.081 31 L CA 1.893 56.787 54.840 0.091 0.000 0.752 31 L CB -1.018 41.073 42.059 0.052 0.000 0.896 31 L HN 0.344 nan 8.230 nan 0.000 0.433 32 D N -0.789 119.649 120.400 0.064 0.000 2.144 32 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 32 D C 2.324 178.664 176.300 0.068 0.000 0.978 32 D CA 0.849 54.876 54.000 0.045 0.000 0.833 32 D CB 0.128 40.942 40.800 0.023 0.000 0.961 32 D HN 0.143 nan 8.370 nan 0.000 0.470 33 R N -0.138 120.424 120.500 0.104 0.000 2.152 33 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 33 R C 1.774 178.283 176.300 0.349 0.000 1.117 33 R CA 1.093 57.288 56.100 0.158 0.000 0.981 33 R CB -0.143 30.183 30.300 0.044 0.000 0.870 33 R HN 0.092 nan 8.270 nan 0.000 0.451 34 A N 0.938 123.948 122.820 0.316 0.000 2.302 34 A HA 0.033 4.352 4.320 -0.000 0.000 0.219 34 A C -0.090 177.492 177.584 -0.003 0.000 1.243 34 A CA 0.027 52.112 52.037 0.079 0.000 0.856 34 A CB -0.504 18.437 19.000 -0.100 0.000 0.893 34 A HN 0.550 nan 8.150 nan 0.000 0.491 35 N N -1.494 117.224 118.700 0.031 0.000 2.735 35 N HA -0.134 4.605 4.740 -0.000 0.000 0.248 35 N C -0.475 175.027 175.510 -0.014 0.000 1.083 35 N CA 0.364 53.412 53.050 -0.004 0.000 0.703 35 N CB -1.684 36.790 38.487 -0.022 0.000 1.005 35 N HN 0.222 nan 8.380 nan 0.000 0.550 36 V N 0.877 120.793 119.914 0.003 0.000 2.529 36 V HA -0.043 4.077 4.120 -0.000 0.000 0.292 36 V C 1.367 177.466 176.094 0.007 0.000 1.028 36 V CA 0.363 62.669 62.300 0.011 0.000 1.074 36 V CB 0.997 32.836 31.823 0.026 0.000 0.958 36 V HN 0.257 nan 8.190 nan 0.000 0.481 37 D N 3.114 123.517 120.400 0.004 0.000 2.137 37 D HA 0.007 4.647 4.640 -0.000 0.000 0.202 37 D C 0.331 176.635 176.300 0.006 0.000 0.970 37 D CA 1.193 55.195 54.000 0.003 0.000 0.837 37 D CB 0.504 41.302 40.800 -0.002 0.000 0.981 37 D HN 0.400 nan 8.370 nan 0.000 0.475 38 V N 1.135 121.053 119.914 0.008 0.000 2.638 38 V HA 0.249 4.369 4.120 -0.000 0.000 0.306 38 V C -0.508 175.582 176.094 -0.006 0.000 1.052 38 V CA -0.824 61.477 62.300 0.002 0.000 0.885 38 V CB 2.434 34.258 31.823 0.001 0.000 0.999 38 V HN -0.111 nan 8.190 nan 0.000 0.424 39 Q N 3.247 123.038 119.800 -0.016 0.000 2.333 39 Q HA 0.597 4.937 4.340 -0.000 0.000 0.265 39 Q C -1.292 174.680 176.000 -0.046 0.000 0.989 39 Q CA -0.780 54.998 55.803 -0.041 0.000 0.842 39 Q CB 2.712 31.429 28.738 -0.034 0.000 1.262 39 Q HN 0.597 nan 8.270 nan 0.000 0.451 40 L N 4.191 125.370 121.223 -0.074 0.000 2.298 40 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 40 L C -1.168 175.652 176.870 -0.082 0.000 1.013 40 L CA -0.376 54.433 54.840 -0.051 0.000 0.824 40 L CB 1.002 43.042 42.059 -0.032 0.000 1.221 40 L HN 0.533 nan 8.230 nan 0.000 0.418 41 I N 5.914 126.480 120.570 -0.008 0.000 2.260 41 I HA 0.427 4.597 4.170 -0.000 0.000 0.297 41 I C 0.964 177.174 176.117 0.154 0.000 1.143 41 I CA 0.440 61.785 61.300 0.076 0.000 1.271 41 I CB 0.299 38.381 38.000 0.136 0.000 1.461 41 I HN 0.720 nan 8.210 nan 0.000 0.530 42 G N 3.168 112.105 108.800 0.228 0.000 2.471 42 G HA2 0.337 4.297 3.960 -0.000 0.000 0.332 42 G HA3 0.337 4.297 3.960 -0.000 0.000 0.332 42 G C 0.477 175.513 174.900 0.226 0.000 1.176 42 G CA -0.493 44.734 45.100 0.213 0.000 0.949 42 G HN 0.624 nan 8.290 nan 0.000 0.488 43 D N -0.783 119.715 120.400 0.164 0.000 2.371 43 D HA -0.154 4.486 4.640 -0.000 0.000 0.221 43 D C 2.181 178.521 176.300 0.066 0.000 0.986 43 D CA 1.040 55.107 54.000 0.113 0.000 0.899 43 D CB -0.308 40.567 40.800 0.124 0.000 0.902 43 D HN 0.324 nan 8.370 nan 0.000 0.530 44 S N 0.906 116.668 115.700 0.103 0.000 2.441 44 S HA -0.291 4.179 4.470 -0.000 0.000 0.242 44 S C 2.023 176.568 174.600 -0.093 0.000 1.018 44 S CA 1.249 59.488 58.200 0.065 0.000 0.988 44 S CB -1.109 62.190 63.200 0.165 0.000 0.778 44 S HN 0.533 nan 8.310 nan 0.000 0.498 45 L N 1.041 122.126 121.223 -0.230 0.000 2.191 45 L HA 0.259 4.598 4.340 -0.000 0.000 0.212 45 L C 2.287 178.973 176.870 -0.307 0.000 1.103 45 L CA 1.614 56.107 54.840 -0.577 0.000 0.769 45 L CB -1.568 40.009 42.059 -0.804 0.000 0.908 45 L HN 0.220 nan 8.230 nan 0.000 0.438 46 G N -0.041 108.671 108.800 -0.146 0.000 2.450 46 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 46 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 46 G C 1.259 176.103 174.900 -0.092 0.000 1.130 46 G CA 1.207 46.255 45.100 -0.087 0.000 0.760 46 G HN 0.640 nan 8.290 nan 0.000 0.557 47 N N -0.127 118.511 118.700 -0.103 0.000 2.176 47 N HA -0.013 4.727 4.740 -0.000 0.000 0.187 47 N C 2.380 177.826 175.510 -0.106 0.000 1.043 47 N CA 1.472 54.464 53.050 -0.096 0.000 0.851 47 N CB -0.221 38.208 38.487 -0.098 0.000 1.018 47 N HN 0.223 nan 8.380 nan 0.000 0.436 48 V N -0.477 119.342 119.914 -0.158 0.000 2.427 48 V HA -0.035 4.085 4.120 -0.000 0.000 0.248 48 V C 1.656 177.574 176.094 -0.294 0.000 1.051 48 V CA 1.439 63.626 62.300 -0.188 0.000 1.048 48 V CB -0.735 30.871 31.823 -0.361 0.000 0.666 48 V HN 0.234 nan 8.190 nan 0.000 0.456 49 L N -0.965 120.056 121.223 -0.338 0.000 2.349 49 L HA 0.143 4.483 4.340 -0.000 0.000 0.200 49 L C 2.767 179.571 176.870 -0.110 0.000 1.064 49 L CA 0.852 55.546 54.840 -0.244 0.000 0.821 49 L CB -0.425 41.434 42.059 -0.335 0.000 1.027 49 L HN 0.234 nan 8.230 nan 0.000 0.476 50 Q N 0.240 119.974 119.800 -0.109 0.000 2.389 50 Q HA 0.080 4.420 4.340 -0.000 0.000 0.204 50 Q C 1.114 177.095 176.000 -0.033 0.000 0.944 50 Q CA 0.600 56.374 55.803 -0.048 0.000 0.908 50 Q CB 0.382 29.096 28.738 -0.040 0.000 1.002 50 Q HN 0.602 nan 8.270 nan 0.000 0.493 51 G N 1.387 110.163 108.800 -0.040 0.000 2.176 51 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 51 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 51 G C -0.099 174.786 174.900 -0.024 0.000 1.024 51 G CA -0.000 45.089 45.100 -0.019 0.000 0.755 51 G HN 0.178 nan 8.290 nan 0.000 0.507 52 Q N -0.919 118.859 119.800 -0.035 0.000 2.260 52 Q HA 0.652 4.992 4.340 -0.000 0.000 0.238 52 Q C 1.494 177.470 176.000 -0.041 0.000 0.948 52 Q CA 0.083 55.867 55.803 -0.032 0.000 0.895 52 Q CB 1.300 30.020 28.738 -0.029 0.000 1.218 52 Q HN 0.527 nan 8.270 nan 0.000 0.470 53 A N 1.420 124.217 122.820 -0.038 0.000 1.968 53 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 53 A C 1.061 178.617 177.584 -0.047 0.000 1.169 53 A CA 1.622 53.632 52.037 -0.045 0.000 0.638 53 A CB -0.064 18.913 19.000 -0.039 0.000 0.812 53 A HN 0.759 nan 8.150 nan 0.000 0.446 54 T N -4.851 109.677 114.554 -0.044 0.000 2.926 54 T HA 0.421 4.771 4.350 -0.000 0.000 0.289 54 T C 0.761 175.438 174.700 -0.037 0.000 1.054 54 T CA 0.301 62.373 62.100 -0.046 0.000 1.015 54 T CB 1.340 70.171 68.868 -0.060 0.000 1.167 54 T HN 0.307 nan 8.240 nan 0.000 0.526 55 T N -0.469 114.067 114.554 -0.031 0.000 3.113 55 T HA 0.120 4.470 4.350 -0.000 0.000 0.256 55 T C 1.882 176.587 174.700 0.009 0.000 1.131 55 T CA 0.204 62.300 62.100 -0.006 0.000 1.074 55 T CB -0.645 68.233 68.868 0.017 0.000 0.944 55 T HN 0.489 nan 8.240 nan 0.000 0.516 56 L N 1.059 122.265 121.223 -0.028 0.000 2.127 56 L HA 0.037 4.377 4.340 -0.000 0.000 0.211 56 L C -0.393 176.508 176.870 0.053 0.000 1.089 56 L CA 1.149 55.979 54.840 -0.016 0.000 0.757 56 L CB -1.119 40.879 42.059 -0.101 0.000 0.899 56 L HN 0.256 nan 8.230 nan 0.000 0.434 57 P HA -0.018 nan 4.420 nan 0.000 0.237 57 P C 0.038 177.370 177.300 0.054 0.000 1.178 57 P CA 0.441 63.564 63.100 0.039 0.000 0.766 57 P CB 0.066 31.776 31.700 0.016 0.000 0.876 58 V N 1.038 120.990 119.914 0.064 0.000 2.585 58 V HA 0.104 4.224 4.120 -0.000 0.000 0.296 58 V C 1.078 177.231 176.094 0.099 0.000 1.035 58 V CA 0.214 62.559 62.300 0.076 0.000 1.084 58 V CB 0.177 32.045 31.823 0.075 0.000 0.953 58 V HN 0.203 nan 8.190 nan 0.000 0.483 59 T N 2.294 116.903 114.554 0.091 0.000 2.936 59 T HA 0.473 4.823 4.350 -0.000 0.000 0.282 59 T C 0.809 175.570 174.700 0.100 0.000 1.003 59 T CA -0.701 61.451 62.100 0.086 0.000 1.005 59 T CB 1.486 70.391 68.868 0.063 0.000 1.097 59 T HN 0.276 nan 8.240 nan 0.000 0.532 60 L N 0.700 121.976 121.223 0.088 0.000 2.042 60 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 60 L C 1.948 178.874 176.870 0.093 0.000 1.076 60 L CA 1.998 56.893 54.840 0.090 0.000 0.749 60 L CB -1.011 41.090 42.059 0.070 0.000 0.893 60 L HN 0.730 nan 8.230 nan 0.000 0.432 61 D N -0.446 120.000 120.400 0.078 0.000 2.178 61 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 61 D C 1.768 178.140 176.300 0.119 0.000 0.980 61 D CA 1.196 55.243 54.000 0.080 0.000 0.842 61 D CB -0.163 40.664 40.800 0.044 0.000 0.948 61 D HN 0.416 nan 8.370 nan 0.000 0.472 62 D N 0.287 120.764 120.400 0.128 0.000 2.084 62 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 62 D C 2.214 178.706 176.300 0.319 0.000 0.990 62 D CA 0.415 54.540 54.000 0.208 0.000 0.826 62 D CB -0.151 40.758 40.800 0.182 0.000 0.971 62 D HN 0.167 nan 8.370 nan 0.000 0.453 63 I N 1.357 122.069 120.570 0.236 0.000 2.226 63 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 63 I C 2.486 178.729 176.117 0.210 0.000 1.100 63 I CA 0.747 62.188 61.300 0.234 0.000 1.374 63 I CB -1.265 36.835 38.000 0.167 0.000 1.057 63 I HN -0.112 nan 8.210 nan 0.000 0.413 64 A N 0.222 123.139 122.820 0.163 0.000 1.908 64 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 64 A C 2.373 180.034 177.584 0.128 0.000 1.181 64 A CA 1.735 53.845 52.037 0.122 0.000 0.627 64 A CB -1.141 17.916 19.000 0.095 0.000 0.818 64 A HN 0.504 nan 8.150 nan 0.000 0.445 65 Y N 0.007 120.317 120.300 0.017 0.000 2.163 65 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 65 Y C 2.516 178.358 175.900 -0.096 0.000 1.136 65 Y CA 2.217 60.273 58.100 -0.072 0.000 1.147 65 Y CB -0.424 37.944 38.460 -0.154 0.000 0.987 65 Y HN 0.482 nan 8.280 nan 0.000 0.509 66 H N -1.099 117.997 119.070 0.043 0.000 2.389 66 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 66 H C 2.106 177.430 175.328 -0.006 0.000 1.081 66 H CA 1.778 57.825 56.048 -0.002 0.000 1.345 66 H CB -0.497 29.382 29.762 0.195 0.000 1.393 66 H HN 0.365 nan 8.280 nan 0.000 0.520 67 T N 0.993 115.626 114.554 0.132 0.000 2.720 67 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 67 T C 2.316 177.018 174.700 0.003 0.000 1.037 67 T CA 1.281 63.423 62.100 0.069 0.000 1.144 67 T CB -0.354 68.555 68.868 0.068 0.000 0.864 67 T HN 0.441 nan 8.240 nan 0.000 0.444 68 A N 0.467 123.262 122.820 -0.042 0.000 1.930 68 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 68 A C 2.696 180.216 177.584 -0.107 0.000 1.175 68 A CA 1.379 53.374 52.037 -0.070 0.000 0.627 68 A CB -1.264 17.691 19.000 -0.074 0.000 0.815 68 A HN 0.641 nan 8.150 nan 0.000 0.443 69 C N -1.338 117.853 119.300 -0.182 0.000 2.432 69 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 69 C C 2.714 177.680 174.990 -0.039 0.000 1.249 69 C CA 1.095 60.028 59.018 -0.142 0.000 1.725 69 C CB -1.292 26.338 27.740 -0.182 0.000 2.028 69 C HN 0.460 nan 8.230 nan 0.000 0.477 70 V N 1.324 121.237 119.914 -0.002 0.000 2.343 70 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 70 V C 2.682 178.776 176.094 0.001 0.000 1.051 70 V CA 2.257 64.567 62.300 0.017 0.000 1.036 70 V CB -1.188 30.651 31.823 0.027 0.000 0.654 70 V HN 0.610 nan 8.190 nan 0.000 0.451 71 A N -0.316 122.500 122.820 -0.007 0.000 2.014 71 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 71 A C 2.311 179.887 177.584 -0.012 0.000 1.163 71 A CA 1.574 53.607 52.037 -0.007 0.000 0.652 71 A CB -0.519 18.477 19.000 -0.007 0.000 0.808 71 A HN 0.460 nan 8.150 nan 0.000 0.449 72 R N -0.333 120.155 120.500 -0.020 0.000 2.241 72 R HA -0.024 4.316 4.340 -0.000 0.000 0.224 72 R C 1.945 178.235 176.300 -0.016 0.000 1.101 72 R CA 1.056 57.143 56.100 -0.021 0.000 0.995 72 R CB -0.307 29.974 30.300 -0.032 0.000 0.870 72 R HN 0.464 nan 8.270 nan 0.000 0.463 73 A N -0.048 122.765 122.820 -0.012 0.000 2.119 73 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 73 A C 0.332 177.911 177.584 -0.010 0.000 1.153 73 A CA 0.504 52.535 52.037 -0.010 0.000 0.692 73 A CB -0.010 18.989 19.000 -0.002 0.000 0.799 73 A HN 0.496 nan 8.150 nan 0.000 0.458 74 Q N -1.062 118.734 119.800 -0.007 0.000 2.459 74 Q HA -0.116 4.224 4.340 -0.000 0.000 0.322 74 Q C -2.306 173.691 176.000 -0.004 0.000 1.427 74 Q CA 0.371 56.170 55.803 -0.006 0.000 0.861 74 Q CB -1.661 27.072 28.738 -0.008 0.000 1.137 74 Q HN 0.601 nan 8.270 nan 0.000 0.394 75 P HA 0.078 nan 4.420 nan 0.000 0.277 75 P C 0.161 177.463 177.300 0.003 0.000 1.240 75 P CA -0.090 63.011 63.100 0.002 0.000 0.798 75 P CB 0.676 32.379 31.700 0.005 0.000 0.979 76 R N 0.888 121.391 120.500 0.004 0.000 2.115 76 R HA 0.054 4.394 4.340 -0.000 0.000 0.226 76 R C 1.477 177.783 176.300 0.011 0.000 1.100 76 R CA 0.918 57.023 56.100 0.009 0.000 0.980 76 R CB -0.586 29.721 30.300 0.011 0.000 0.875 76 R HN 0.619 nan 8.270 nan 0.000 0.445 77 G N 0.866 109.671 108.800 0.009 0.000 2.594 77 G HA2 0.192 4.152 3.960 -0.000 0.000 0.243 77 G HA3 0.192 4.152 3.960 -0.000 0.000 0.243 77 G C -0.727 174.177 174.900 0.006 0.000 1.229 77 G CA -0.592 44.513 45.100 0.008 0.000 0.843 77 G HN 0.046 nan 8.290 nan 0.000 0.578 78 L N 1.335 122.561 121.223 0.005 0.000 2.410 78 L HA 0.356 4.696 4.340 -0.000 0.000 0.273 78 L C 0.129 176.999 176.870 0.001 0.000 1.144 78 L CA 0.050 54.892 54.840 0.004 0.000 0.863 78 L CB 1.234 43.296 42.059 0.004 0.000 1.140 78 L HN 0.174 nan 8.230 nan 0.000 0.463 79 V N 6.509 126.424 119.914 0.002 0.000 2.364 79 V HA 0.389 4.509 4.120 -0.000 0.000 0.272 79 V C -0.121 175.976 176.094 0.004 0.000 1.036 79 V CA -0.534 61.767 62.300 0.002 0.000 0.880 79 V CB 1.326 33.151 31.823 0.004 0.000 0.991 79 V HN 0.536 nan 8.190 nan 0.000 0.460 80 V N 4.179 124.095 119.914 0.003 0.000 2.555 80 V HA 0.846 4.966 4.120 -0.000 0.000 0.302 80 V C 0.240 176.346 176.094 0.020 0.000 1.038 80 V CA -0.535 61.770 62.300 0.008 0.000 0.887 80 V CB 1.854 33.678 31.823 0.002 0.000 0.991 80 V HN 0.943 nan 8.190 nan 0.000 0.434 81 A N 2.781 125.618 122.820 0.029 0.000 2.343 81 A HA 0.680 5.000 4.320 -0.000 0.000 0.316 81 A C -0.623 176.993 177.584 0.053 0.000 1.104 81 A CA -0.662 51.406 52.037 0.051 0.000 0.768 81 A CB 0.735 19.769 19.000 0.057 0.000 1.213 81 A HN 0.752 nan 8.150 nan 0.000 0.456 82 D N 1.634 122.082 120.400 0.080 0.000 2.455 82 D HA 0.208 4.847 4.640 -0.000 0.000 0.241 82 D C -0.001 176.350 176.300 0.085 0.000 1.138 82 D CA 0.651 54.702 54.000 0.086 0.000 0.877 82 D CB 0.744 41.623 40.800 0.131 0.000 1.187 82 D HN 0.436 nan 8.370 nan 0.000 0.451 83 L N 5.211 126.464 121.223 0.049 0.000 2.315 83 L HA 0.220 4.560 4.340 -0.000 0.000 0.283 83 L C -1.759 175.254 176.870 0.239 0.000 1.089 83 L CA -1.570 53.332 54.840 0.103 0.000 0.833 83 L CB 0.534 42.600 42.059 0.012 0.000 1.170 83 L HN 0.140 nan 8.230 nan 0.000 0.442 84 P HA -0.010 nan 4.420 nan 0.000 0.274 84 P C -0.463 177.022 177.300 0.308 0.000 1.256 84 P CA -0.517 62.740 63.100 0.262 0.000 0.795 84 P CB 0.543 32.357 31.700 0.190 0.000 1.038 85 F N 0.701 120.736 119.950 0.142 0.000 2.607 85 F HA 0.322 4.849 4.527 -0.000 0.000 0.374 85 F C 1.449 177.237 175.800 -0.021 0.000 1.104 85 F CA 1.878 59.906 58.000 0.047 0.000 1.296 85 F CB -0.349 38.664 39.000 0.021 0.000 1.085 85 F HN 0.716 nan 8.300 nan 0.000 0.584 86 G N 3.084 111.260 108.800 -1.039 0.000 2.175 86 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 86 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 86 G C 0.651 175.340 174.900 -0.351 0.000 0.982 86 G CA 0.489 45.122 45.100 -0.779 0.000 0.641 86 G HN 1.333 nan 8.290 nan 0.000 0.527 87 T N -2.141 112.305 114.554 -0.179 0.000 3.134 87 T HA 0.501 4.851 4.350 -0.000 0.000 0.260 87 T C 0.738 175.544 174.700 0.176 0.000 1.027 87 T CA 0.895 63.018 62.100 0.038 0.000 0.913 87 T CB -0.207 68.741 68.868 0.133 0.000 1.046 87 T HN 1.380 nan 8.240 nan 0.000 0.553 88 Y N -2.122 118.170 120.300 -0.013 0.000 2.810 88 Y HA 0.718 5.268 4.550 0.000 0.000 0.255 88 Y C 1.251 177.203 175.900 0.088 0.000 0.979 88 Y CA -1.659 56.462 58.100 0.036 0.000 1.106 88 Y CB -0.004 38.483 38.460 0.044 0.000 1.209 88 Y HN -0.047 nan 8.280 nan 0.000 0.646 89 G N 0.951 109.731 108.800 -0.033 0.000 2.484 89 G HA2 0.123 4.083 3.960 -0.000 0.000 0.218 89 G HA3 0.123 4.083 3.960 -0.000 0.000 0.218 89 G C 0.583 175.516 174.900 0.055 0.000 1.130 89 G CA 1.215 46.297 45.100 -0.030 0.000 0.784 89 G HN 0.557 nan 8.290 nan 0.000 0.543 90 T N -4.258 110.322 114.554 0.043 0.000 2.901 90 T HA 0.568 4.918 4.350 -0.000 0.000 0.293 90 T C -2.325 172.344 174.700 -0.052 0.000 1.084 90 T CA -1.611 60.489 62.100 0.001 0.000 1.008 90 T CB 2.623 71.463 68.868 -0.047 0.000 1.170 90 T HN -0.193 nan 8.240 nan 0.000 0.509 91 P HA 0.021 nan 4.420 nan 0.000 0.216 91 P C 1.621 178.636 177.300 -0.474 0.000 1.150 91 P CA 1.450 64.265 63.100 -0.476 0.000 0.837 91 P CB -0.228 30.862 31.700 -1.017 0.000 0.786 92 A N -0.074 122.509 122.820 -0.395 0.000 1.902 92 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 92 A C 2.022 179.676 177.584 0.117 0.000 1.181 92 A CA 1.898 53.912 52.037 -0.038 0.000 0.623 92 A CB -1.300 17.699 19.000 -0.002 0.000 0.818 92 A HN 0.101 nan 8.150 nan 0.000 0.443 93 D N 0.102 120.535 120.400 0.054 0.000 2.117 93 D HA -0.037 4.603 4.640 -0.000 0.000 0.198 93 D C 2.263 178.641 176.300 0.132 0.000 0.982 93 D CA 1.387 55.437 54.000 0.082 0.000 0.828 93 D CB -0.365 40.462 40.800 0.045 0.000 0.967 93 D HN 0.424 nan 8.370 nan 0.000 0.464 94 A N 0.778 123.693 122.820 0.158 0.000 1.902 94 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 94 A C 2.061 179.780 177.584 0.226 0.000 1.181 94 A CA 1.019 53.176 52.037 0.200 0.000 0.623 94 A CB -0.915 18.199 19.000 0.189 0.000 0.818 94 A HN 0.223 nan 8.150 nan 0.000 0.443 95 F N 0.928 120.966 119.950 0.147 0.000 2.113 95 F HA -0.002 4.525 4.527 -0.000 0.000 0.297 95 F C 2.553 178.423 175.800 0.117 0.000 1.103 95 F CA 1.062 59.169 58.000 0.178 0.000 1.248 95 F CB -0.650 38.548 39.000 0.330 0.000 0.999 95 F HN 0.245 nan 8.300 nan 0.000 0.475 96 A N -0.446 122.418 122.820 0.073 0.000 1.917 96 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 96 A C 2.378 179.915 177.584 -0.077 0.000 1.182 96 A CA 2.272 54.275 52.037 -0.057 0.000 0.633 96 A CB -1.331 17.698 19.000 0.049 0.000 0.819 96 A HN 0.460 nan 8.150 nan 0.000 0.448 97 S N -0.315 115.386 115.700 0.001 0.000 2.356 97 S HA -0.019 4.451 4.470 -0.000 0.000 0.223 97 S C 2.343 176.932 174.600 -0.018 0.000 1.032 97 S CA 1.190 59.400 58.200 0.016 0.000 1.005 97 S CB -0.517 62.728 63.200 0.076 0.000 0.867 97 S HN 0.824 nan 8.310 nan 0.000 0.449 98 A N 1.110 123.910 122.820 -0.035 0.000 1.902 98 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 98 A C 2.331 179.839 177.584 -0.127 0.000 1.181 98 A CA 1.478 53.483 52.037 -0.053 0.000 0.623 98 A CB -0.931 18.067 19.000 -0.004 0.000 0.818 98 A HN 0.337 nan 8.150 nan 0.000 0.443 99 V N 0.243 119.993 119.914 -0.273 0.000 2.343 99 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 99 V C 2.551 178.562 176.094 -0.138 0.000 1.051 99 V CA 2.424 64.551 62.300 -0.288 0.000 1.036 99 V CB -0.620 30.923 31.823 -0.467 0.000 0.654 99 V HN 0.714 nan 8.190 nan 0.000 0.451 100 K N -0.149 120.192 120.400 -0.098 0.000 2.057 100 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 100 K C 2.086 178.675 176.600 -0.017 0.000 1.049 100 K CA 1.551 57.813 56.287 -0.042 0.000 0.931 100 K CB -0.175 32.315 32.500 -0.017 0.000 0.714 100 K HN 0.411 nan 8.250 nan 0.000 0.440 101 L N 0.231 121.446 121.223 -0.012 0.000 2.109 101 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 101 L C 2.538 179.407 176.870 -0.001 0.000 1.086 101 L CA 0.950 55.795 54.840 0.009 0.000 0.760 101 L CB -0.251 41.821 42.059 0.021 0.000 0.910 101 L HN 0.279 nan 8.230 nan 0.000 0.437 102 M N -1.058 118.529 119.600 -0.021 0.000 2.200 102 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 102 M C 2.357 178.647 176.300 -0.017 0.000 1.066 102 M CA 1.348 56.637 55.300 -0.018 0.000 1.127 102 M CB -0.299 32.285 32.600 -0.027 0.000 1.379 102 M HN 0.119 nan 8.290 nan 0.000 0.420 103 R N 0.361 120.846 120.500 -0.025 0.000 2.127 103 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 103 R C 2.107 178.404 176.300 -0.006 0.000 1.134 103 R CA 1.515 57.605 56.100 -0.017 0.000 0.975 103 R CB -0.435 29.853 30.300 -0.021 0.000 0.865 103 R HN 0.354 nan 8.270 nan 0.000 0.447 104 A N -0.431 122.389 122.820 -0.001 0.000 2.167 104 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 104 A C 1.452 179.037 177.584 0.002 0.000 1.151 104 A CA 1.225 53.264 52.037 0.005 0.000 0.735 104 A CB 0.189 19.200 19.000 0.017 0.000 0.802 104 A HN 0.479 nan 8.150 nan 0.000 0.467 105 G N -2.641 106.160 108.800 0.002 0.000 2.273 105 G HA2 0.234 4.194 3.960 -0.000 0.000 0.162 105 G HA3 0.234 4.194 3.960 -0.000 0.000 0.162 105 G C 0.367 175.270 174.900 0.006 0.000 1.006 105 G CA -0.020 45.081 45.100 0.002 0.000 0.704 105 G HN 1.355 nan 8.290 nan 0.000 0.487 106 A N 0.223 123.049 122.820 0.009 0.000 2.462 106 A HA 0.612 4.932 4.320 -0.000 0.000 0.243 106 A C 1.070 178.658 177.584 0.006 0.000 1.076 106 A CA 1.091 53.135 52.037 0.011 0.000 0.773 106 A CB 0.312 19.320 19.000 0.014 0.000 1.010 106 A HN 0.453 nan 8.150 nan 0.000 0.493 107 Q N 0.491 120.294 119.800 0.007 0.000 2.352 107 Q HA 0.322 4.662 4.340 -0.000 0.000 0.212 107 Q C 0.190 176.194 176.000 0.007 0.000 0.888 107 Q CA 0.434 56.240 55.803 0.006 0.000 0.934 107 Q CB 0.441 29.183 28.738 0.006 0.000 1.093 107 Q HN 0.832 nan 8.270 nan 0.000 0.523 108 M N 0.364 119.968 119.600 0.006 0.000 2.534 108 M HA 0.416 4.896 4.480 -0.000 0.000 0.280 108 M C -1.929 174.373 176.300 0.004 0.000 1.217 108 M CA -0.938 54.364 55.300 0.005 0.000 0.893 108 M CB 2.155 34.756 32.600 0.002 0.000 1.730 108 M HN -0.114 nan 8.290 nan 0.000 0.483 109 V N 0.385 120.297 119.914 -0.002 0.000 2.914 109 V HA 0.771 4.891 4.120 -0.000 0.000 0.314 109 V C -1.358 174.720 176.094 -0.027 0.000 1.084 109 V CA -0.730 61.564 62.300 -0.009 0.000 0.963 109 V CB 1.902 33.716 31.823 -0.014 0.000 1.025 109 V HN 1.001 nan 8.190 nan 0.000 0.432 110 K N 2.657 123.040 120.400 -0.029 0.000 2.323 110 K HA 0.787 5.107 4.320 -0.000 0.000 0.259 110 K C -1.929 174.609 176.600 -0.104 0.000 0.947 110 K CA -0.709 55.559 56.287 -0.031 0.000 0.819 110 K CB 1.730 34.246 32.500 0.028 0.000 1.109 110 K HN 0.746 nan 8.250 nan 0.000 0.429 111 L N 3.388 124.508 121.223 -0.173 0.000 2.349 111 L HA 0.351 4.691 4.340 -0.000 0.000 0.278 111 L C -0.530 176.227 176.870 -0.188 0.000 0.996 111 L CA -0.371 54.218 54.840 -0.418 0.000 0.825 111 L CB 1.839 43.543 42.059 -0.592 0.000 1.243 111 L HN 0.673 nan 8.230 nan 0.000 0.412 112 E N 2.338 122.502 120.200 -0.060 0.000 2.229 112 E HA 0.653 5.003 4.350 -0.000 0.000 0.283 112 E C -0.170 176.524 176.600 0.157 0.000 1.030 112 E CA -0.160 56.251 56.400 0.018 0.000 0.836 112 E CB 0.896 30.541 29.700 -0.091 0.000 1.068 112 E HN 0.762 nan 8.360 nan 0.000 0.401 113 G N 1.959 110.806 108.800 0.079 0.000 2.339 113 G HA2 0.344 4.304 3.960 -0.000 0.000 0.302 113 G HA3 0.344 4.304 3.960 -0.000 0.000 0.302 113 G C -0.349 174.550 174.900 -0.002 0.000 1.425 113 G CA -0.463 44.728 45.100 0.151 0.000 0.899 113 G HN 0.709 nan 8.290 nan 0.000 0.619 114 G N -1.120 107.731 108.800 0.086 0.000 2.714 114 G HA2 0.504 4.464 3.960 -0.000 0.000 0.197 114 G HA3 0.504 4.464 3.960 -0.000 0.000 0.197 114 G C 0.871 175.737 174.900 -0.056 0.000 1.449 114 G CA 0.727 45.859 45.100 0.054 0.000 1.065 114 G HN 0.753 nan 8.290 nan 0.000 0.575 115 E N -0.106 120.121 120.200 0.046 0.000 2.164 115 E HA -0.211 4.139 4.350 -0.000 0.000 0.206 115 E C 2.088 178.713 176.600 0.041 0.000 1.032 115 E CA 2.008 58.432 56.400 0.041 0.000 0.832 115 E CB -0.226 29.531 29.700 0.096 0.000 0.742 115 E HN 0.679 nan 8.360 nan 0.000 0.460 116 W N 0.264 121.587 121.300 0.039 0.000 2.424 116 W HA -0.138 4.522 4.660 0.000 0.000 0.264 116 W C 1.118 177.665 176.519 0.047 0.000 1.229 116 W CA 0.421 57.788 57.345 0.037 0.000 1.208 116 W CB -0.657 28.824 29.460 0.035 0.000 1.127 116 W HN 0.064 nan 8.180 nan 0.000 0.588 117 L N 1.363 122.149 121.223 -0.729 0.000 2.554 117 L HA 0.036 4.376 4.340 -0.000 0.000 0.226 117 L C 2.897 179.593 176.870 -0.291 0.000 1.137 117 L CA 0.578 54.963 54.840 -0.758 0.000 0.863 117 L CB -0.730 40.845 42.059 -0.807 0.000 0.985 117 L HN -0.023 nan 8.230 nan 0.000 0.451 118 A N 0.301 123.029 122.820 -0.154 0.000 1.903 118 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 118 A C 2.251 179.818 177.584 -0.029 0.000 1.191 118 A CA 2.231 54.228 52.037 -0.067 0.000 0.638 118 A CB -0.462 18.526 19.000 -0.020 0.000 0.823 118 A HN 0.488 nan 8.150 nan 0.000 0.451 119 E N -1.088 119.110 120.200 -0.004 0.000 2.072 119 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 119 E C 2.060 178.686 176.600 0.043 0.000 0.985 119 E CA 1.611 58.031 56.400 0.034 0.000 0.801 119 E CB -0.148 29.579 29.700 0.045 0.000 0.750 119 E HN 0.611 nan 8.360 nan 0.000 0.452 120 T N 0.753 115.302 114.554 -0.008 0.000 2.708 120 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 120 T C 2.007 176.738 174.700 0.053 0.000 1.037 120 T CA 1.490 63.593 62.100 0.005 0.000 1.146 120 T CB -0.292 68.542 68.868 -0.056 0.000 0.865 120 T HN 0.027 nan 8.240 nan 0.000 0.435 121 V N 1.286 121.189 119.914 -0.019 0.000 2.287 121 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 121 V C 2.600 178.716 176.094 0.037 0.000 1.053 121 V CA 1.853 64.148 62.300 -0.008 0.000 1.027 121 V CB -0.624 31.169 31.823 -0.051 0.000 0.646 121 V HN 0.314 nan 8.190 nan 0.000 0.447 122 R N -0.970 119.556 120.500 0.043 0.000 2.091 122 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 122 R C 2.181 178.526 176.300 0.075 0.000 1.136 122 R CA 1.919 58.047 56.100 0.047 0.000 0.959 122 R CB -0.419 29.909 30.300 0.046 0.000 0.856 122 R HN 0.492 nan 8.270 nan 0.000 0.437 123 F N 0.798 120.724 119.950 -0.040 0.000 2.069 123 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 123 F C 1.787 177.543 175.800 -0.073 0.000 1.113 123 F CA 1.618 59.580 58.000 -0.064 0.000 1.214 123 F CB -0.182 38.791 39.000 -0.045 0.000 0.978 123 F HN -0.025 nan 8.300 nan 0.000 0.474 124 L N -0.884 120.463 121.223 0.206 0.000 2.017 124 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 124 L C 2.353 179.253 176.870 0.050 0.000 1.073 124 L CA 1.169 56.107 54.840 0.163 0.000 0.745 124 L CB -1.039 41.127 42.059 0.179 0.000 0.894 124 L HN 0.008 nan 8.230 nan 0.000 0.432 125 V N 0.048 119.976 119.914 0.024 0.000 2.427 125 V HA -0.275 3.844 4.120 -0.000 0.000 0.248 125 V C 2.472 178.544 176.094 -0.037 0.000 1.051 125 V CA 1.889 64.189 62.300 0.000 0.000 1.048 125 V CB -0.467 31.354 31.823 -0.002 0.000 0.666 125 V HN 0.520 nan 8.190 nan 0.000 0.456 126 E N 0.355 120.505 120.200 -0.082 0.000 2.204 126 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 126 E C 1.985 178.484 176.600 -0.168 0.000 0.990 126 E CA 0.989 57.311 56.400 -0.130 0.000 0.821 126 E CB 0.029 29.625 29.700 -0.175 0.000 0.750 126 E HN 0.511 nan 8.360 nan 0.000 0.477 127 R N -0.705 119.672 120.500 -0.205 0.000 2.426 127 R HA 0.273 4.613 4.340 -0.000 0.000 0.263 127 R C 0.231 176.541 176.300 0.017 0.000 0.961 127 R CA 0.512 56.495 56.100 -0.195 0.000 1.086 127 R CB 0.672 30.655 30.300 -0.529 0.000 1.186 127 R HN 0.201 nan 8.270 nan 0.000 0.537 128 A N -0.224 122.602 122.820 0.010 0.000 2.996 128 A HA -0.138 4.182 4.320 -0.000 0.000 0.257 128 A C -0.006 177.621 177.584 0.073 0.000 1.394 128 A CA 0.495 52.555 52.037 0.037 0.000 0.820 128 A CB -1.959 17.061 19.000 0.032 0.000 1.054 128 A HN 0.096 nan 8.150 nan 0.000 0.619 129 V N 1.303 121.275 119.914 0.097 0.000 2.333 129 V HA 0.425 4.545 4.120 -0.000 0.000 0.274 129 V C -2.013 174.112 176.094 0.051 0.000 1.028 129 V CA -1.371 60.985 62.300 0.093 0.000 0.851 129 V CB 1.327 33.246 31.823 0.160 0.000 1.000 129 V HN 0.369 nan 8.190 nan 0.000 0.456 130 P HA 0.268 nan 4.420 nan 0.000 0.271 130 P C -0.772 176.533 177.300 0.008 0.000 1.216 130 P CA -0.020 63.089 63.100 0.015 0.000 0.776 130 P CB 0.941 32.646 31.700 0.010 0.000 0.881 131 V N 3.003 122.916 119.914 -0.001 0.000 2.604 131 V HA 0.338 4.458 4.120 -0.000 0.000 0.305 131 V C -0.251 175.831 176.094 -0.021 0.000 1.043 131 V CA -0.520 61.770 62.300 -0.015 0.000 0.888 131 V CB 2.225 34.034 31.823 -0.023 0.000 0.995 131 V HN 0.676 nan 8.190 nan 0.000 0.429 132 C N 5.061 124.346 119.300 -0.025 0.000 2.303 132 C HA 0.870 5.330 4.460 -0.000 0.000 0.326 132 C C 0.734 175.710 174.990 -0.023 0.000 1.285 132 C CA -0.254 58.751 59.018 -0.022 0.000 1.675 132 C CB -0.203 27.527 27.740 -0.016 0.000 2.289 132 C HN 1.084 nan 8.230 nan 0.000 0.512 133 A N 4.258 127.068 122.820 -0.016 0.000 2.242 133 A HA 0.722 5.042 4.320 -0.000 0.000 0.304 133 A C -0.681 176.945 177.584 0.071 0.000 1.100 133 A CA -0.202 51.834 52.037 -0.002 0.000 0.860 133 A CB 0.428 19.416 19.000 -0.020 0.000 1.168 133 A HN 1.071 nan 8.150 nan 0.000 0.503 134 H N -1.193 117.856 119.070 -0.034 0.000 3.240 134 H HA 0.483 5.039 4.556 -0.000 0.000 0.329 134 H C -1.383 173.951 175.328 0.011 0.000 1.024 134 H CA -0.607 55.437 56.048 -0.006 0.000 1.487 134 H CB 1.237 31.003 29.762 0.007 0.000 1.909 134 H HN 0.795 nan 8.280 nan 0.000 0.465 135 V N 2.320 122.405 119.914 0.286 0.000 3.102 135 V HA 1.049 5.169 4.120 -0.000 0.000 0.312 135 V C -0.112 176.089 176.094 0.179 0.000 1.135 135 V CA 0.022 62.423 62.300 0.169 0.000 1.022 135 V CB 1.683 33.558 31.823 0.088 0.000 1.056 135 V HN 0.914 nan 8.190 nan 0.000 0.436 136 G N 0.401 109.271 108.800 0.117 0.000 2.441 136 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 136 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 136 G C -1.486 173.462 174.900 0.080 0.000 1.393 136 G CA -0.895 44.263 45.100 0.097 0.000 0.796 136 G HN 0.915 nan 8.290 nan 0.000 0.494 156 A N 1.435 124.266 122.820 0.019 0.000 2.019 156 A HA 0.323 4.642 4.320 -0.000 0.000 0.219 156 A C 2.576 180.175 177.584 0.025 0.000 1.164 156 A CA 2.494 54.543 52.037 0.021 0.000 0.644 156 A CB -0.966 18.046 19.000 0.020 0.000 0.805 156 A HN 1.148 nan 8.150 nan 0.000 0.449 157 G N -0.280 108.537 108.800 0.028 0.000 2.453 157 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.215 157 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.215 157 G C 1.798 176.716 174.900 0.030 0.000 1.201 157 G CA 1.416 46.537 45.100 0.034 0.000 0.784 157 G HN 0.776 nan 8.290 nan 0.000 0.545 158 A N 1.092 123.925 122.820 0.022 0.000 1.908 158 A HA 0.222 4.542 4.320 -0.000 0.000 0.218 158 A C 2.810 180.402 177.584 0.014 0.000 1.181 158 A CA 2.415 54.460 52.037 0.013 0.000 0.627 158 A CB -0.809 18.194 19.000 0.005 0.000 0.818 158 A HN 0.844 nan 8.150 nan 0.000 0.445 159 A N -1.102 121.728 122.820 0.016 0.000 1.902 159 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 159 A C 2.160 179.757 177.584 0.022 0.000 1.181 159 A CA 2.118 54.165 52.037 0.016 0.000 0.623 159 A CB -0.487 18.523 19.000 0.016 0.000 0.818 159 A HN 0.510 nan 8.150 nan 0.000 0.443 160 Q N -0.664 119.153 119.800 0.028 0.000 2.167 160 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 160 Q C 1.815 177.837 176.000 0.037 0.000 0.970 160 Q CA 1.498 57.323 55.803 0.036 0.000 0.855 160 Q CB -0.508 28.256 28.738 0.043 0.000 0.911 160 Q HN 0.527 nan 8.270 nan 0.000 0.438 161 L N -0.304 120.939 121.223 0.033 0.000 2.046 161 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 161 L C 1.926 178.810 176.870 0.023 0.000 1.077 161 L CA 1.575 56.434 54.840 0.033 0.000 0.747 161 L CB -0.863 41.212 42.059 0.027 0.000 0.896 161 L HN 0.416 nan 8.230 nan 0.000 0.432 162 L N -0.315 120.918 121.223 0.016 0.000 2.109 162 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 162 L C 2.694 179.571 176.870 0.012 0.000 1.086 162 L CA 1.773 56.619 54.840 0.010 0.000 0.760 162 L CB -0.885 41.177 42.059 0.005 0.000 0.910 162 L HN 0.357 nan 8.230 nan 0.000 0.437 163 R N -0.476 120.035 120.500 0.018 0.000 2.073 163 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 163 R C 1.934 178.247 176.300 0.021 0.000 1.134 163 R CA 1.791 57.903 56.100 0.020 0.000 0.952 163 R CB -0.219 30.097 30.300 0.027 0.000 0.850 163 R HN 0.391 nan 8.270 nan 0.000 0.433 164 D N 0.342 120.759 120.400 0.028 0.000 2.106 164 D HA -0.203 4.437 4.640 -0.000 0.000 0.191 164 D C 1.781 178.086 176.300 0.008 0.000 0.997 164 D CA 1.792 55.807 54.000 0.025 0.000 0.834 164 D CB -0.550 40.274 40.800 0.040 0.000 0.956 164 D HN 0.396 nan 8.370 nan 0.000 0.448 165 A N 1.268 124.095 122.820 0.011 0.000 1.873 165 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 165 A C 2.202 179.785 177.584 -0.003 0.000 1.193 165 A CA 1.920 53.958 52.037 0.003 0.000 0.629 165 A CB -0.611 18.390 19.000 0.003 0.000 0.826 165 A HN 0.174 nan 8.150 nan 0.000 0.447 166 R N -0.643 119.857 120.500 -0.000 0.000 2.081 166 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 166 R C 2.502 178.800 176.300 -0.004 0.000 1.131 166 R CA 1.228 57.327 56.100 -0.001 0.000 0.960 166 R CB -0.550 29.751 30.300 0.002 0.000 0.856 166 R HN 0.534 nan 8.270 nan 0.000 0.436 167 A N 1.177 123.995 122.820 -0.002 0.000 1.877 167 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 167 A C 2.424 179.996 177.584 -0.020 0.000 1.186 167 A CA 1.951 53.985 52.037 -0.006 0.000 0.620 167 A CB -0.742 18.258 19.000 -0.001 0.000 0.822 167 A HN 0.270 nan 8.150 nan 0.000 0.443 168 V N -1.854 118.043 119.914 -0.029 0.000 2.453 168 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 168 V C 2.150 178.227 176.094 -0.028 0.000 1.048 168 V CA 2.269 64.543 62.300 -0.042 0.000 1.049 168 V CB -0.945 30.844 31.823 -0.056 0.000 0.672 168 V HN 0.671 nan 8.190 nan 0.000 0.457 169 E N 0.901 121.090 120.200 -0.019 0.000 2.058 169 E HA -0.331 4.019 4.350 -0.000 0.000 0.194 169 E C 2.225 178.817 176.600 -0.012 0.000 0.997 169 E CA 1.815 58.206 56.400 -0.015 0.000 0.801 169 E CB -0.214 29.480 29.700 -0.011 0.000 0.746 169 E HN 0.697 nan 8.360 nan 0.000 0.450 170 E N 0.441 120.635 120.200 -0.010 0.000 2.118 170 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 170 E C 1.651 178.246 176.600 -0.008 0.000 0.992 170 E CA 1.499 57.895 56.400 -0.007 0.000 0.804 170 E CB -0.357 29.340 29.700 -0.004 0.000 0.741 170 E HN 0.357 nan 8.360 nan 0.000 0.458 171 A N -0.977 121.836 122.820 -0.012 0.000 2.121 171 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 171 A C 1.834 179.412 177.584 -0.010 0.000 1.154 171 A CA 1.358 53.388 52.037 -0.010 0.000 0.679 171 A CB -0.416 18.573 19.000 -0.018 0.000 0.795 171 A HN 0.543 nan 8.150 nan 0.000 0.458 172 G N -2.821 105.972 108.800 -0.013 0.000 2.227 172 G HA2 0.232 4.191 3.960 -0.000 0.000 0.168 172 G HA3 0.232 4.191 3.960 -0.000 0.000 0.168 172 G C 0.353 175.245 174.900 -0.013 0.000 1.006 172 G CA -0.007 45.086 45.100 -0.011 0.000 0.684 172 G HN 1.446 nan 8.290 nan 0.000 0.489 173 A N 0.215 123.024 122.820 -0.019 0.000 2.546 173 A HA 0.523 4.843 4.320 -0.000 0.000 0.243 173 A C 1.035 178.609 177.584 -0.015 0.000 1.063 173 A CA 1.275 53.300 52.037 -0.021 0.000 0.757 173 A CB 0.192 19.175 19.000 -0.028 0.000 0.991 173 A HN 0.508 nan 8.150 nan 0.000 0.503 174 Q N 0.267 120.059 119.800 -0.013 0.000 2.282 174 Q HA 0.382 4.722 4.340 -0.000 0.000 0.206 174 Q C -0.718 175.275 176.000 -0.012 0.000 0.878 174 Q CA 0.038 55.835 55.803 -0.011 0.000 0.944 174 Q CB 0.487 29.221 28.738 -0.007 0.000 1.100 174 Q HN 0.648 nan 8.270 nan 0.000 0.509 175 L N -0.047 121.167 121.223 -0.015 0.000 2.518 175 L HA 0.587 4.927 4.340 -0.000 0.000 0.257 175 L C -2.065 174.793 176.870 -0.021 0.000 0.980 175 L CA -0.804 54.025 54.840 -0.017 0.000 0.837 175 L CB 2.343 44.392 42.059 -0.017 0.000 1.410 175 L HN -0.005 nan 8.230 nan 0.000 0.410 176 I N 2.969 123.524 120.570 -0.026 0.000 2.607 176 I HA 0.579 4.749 4.170 -0.000 0.000 0.290 176 I C -1.346 174.741 176.117 -0.051 0.000 1.129 176 I CA -0.704 60.579 61.300 -0.027 0.000 1.042 176 I CB 2.091 40.081 38.000 -0.016 0.000 1.242 176 I HN 0.361 nan 8.210 nan 0.000 0.421 177 V N 7.739 127.599 119.914 -0.090 0.000 2.465 177 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 177 V C 0.037 176.057 176.094 -0.123 0.000 1.045 177 V CA -0.396 61.798 62.300 -0.177 0.000 0.938 177 V CB 1.285 32.850 31.823 -0.429 0.000 0.986 177 V HN 0.480 nan 8.190 nan 0.000 0.467 178 L N 4.990 126.158 121.223 -0.092 0.000 2.280 178 L HA 0.586 4.926 4.340 -0.000 0.000 0.287 178 L C -0.008 176.830 176.870 -0.053 0.000 1.023 178 L CA -0.164 54.652 54.840 -0.039 0.000 0.819 178 L CB 1.413 43.449 42.059 -0.039 0.000 1.212 178 L HN 0.704 nan 8.230 nan 0.000 0.420 179 E N 3.702 123.906 120.200 0.007 0.000 2.176 179 E HA 0.559 4.909 4.350 -0.000 0.000 0.267 179 E C -0.168 176.447 176.600 0.025 0.000 0.893 179 E CA -0.486 55.911 56.400 -0.005 0.000 0.761 179 E CB 1.642 31.412 29.700 0.116 0.000 1.133 179 E HN 0.715 nan 8.360 nan 0.000 0.409 180 A N 2.471 125.293 122.820 0.003 0.000 2.546 180 A HA -0.108 4.211 4.320 -0.000 0.000 0.295 180 A C -0.961 176.780 177.584 0.261 0.000 1.455 180 A CA 0.725 52.864 52.037 0.170 0.000 0.730 180 A CB -1.934 17.135 19.000 0.115 0.000 1.111 180 A HN 0.340 nan 8.150 nan 0.000 0.411 181 V N 1.658 121.597 119.914 0.042 0.000 2.709 181 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 181 V C -2.219 173.481 176.094 -0.657 0.000 1.062 181 V CA -1.679 60.530 62.300 -0.152 0.000 0.901 181 V CB 2.240 34.004 31.823 -0.098 0.000 1.003 181 V HN 0.443 nan 8.190 nan 0.000 0.425 182 P HA 0.113 nan 4.420 nan 0.000 0.267 182 P C 0.960 177.985 177.300 -0.458 0.000 1.200 182 P CA 0.257 62.836 63.100 -0.869 0.000 0.772 182 P CB 0.498 31.968 31.700 -0.383 0.000 0.855 183 T N 1.846 116.169 114.554 -0.385 0.000 2.788 183 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 183 T C 1.681 176.295 174.700 -0.145 0.000 1.044 183 T CA 1.373 63.342 62.100 -0.219 0.000 1.139 183 T CB -0.559 68.218 68.868 -0.151 0.000 0.867 183 T HN 0.306 nan 8.240 nan 0.000 0.454 184 L N 0.405 121.552 121.223 -0.127 0.000 2.109 184 L HA -0.026 4.313 4.340 -0.000 0.000 0.207 184 L C 2.611 179.436 176.870 -0.076 0.000 1.086 184 L CA 0.631 55.422 54.840 -0.080 0.000 0.760 184 L CB -0.464 41.560 42.059 -0.059 0.000 0.910 184 L HN 0.131 nan 8.230 nan 0.000 0.437 185 V N 0.065 119.923 119.914 -0.094 0.000 2.343 185 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 185 V C 2.758 178.811 176.094 -0.069 0.000 1.051 185 V CA 1.776 64.033 62.300 -0.072 0.000 1.036 185 V CB -0.869 30.911 31.823 -0.071 0.000 0.654 185 V HN 0.477 nan 8.190 nan 0.000 0.451 186 A N 0.079 122.842 122.820 -0.095 0.000 1.908 186 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 186 A C 2.437 179.985 177.584 -0.060 0.000 1.181 186 A CA 2.263 54.252 52.037 -0.079 0.000 0.627 186 A CB -0.815 18.124 19.000 -0.102 0.000 0.818 186 A HN 0.582 nan 8.150 nan 0.000 0.445 187 A N -0.271 122.512 122.820 -0.062 0.000 1.877 187 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 187 A C 2.035 179.598 177.584 -0.035 0.000 1.186 187 A CA 1.964 53.974 52.037 -0.046 0.000 0.620 187 A CB -0.582 18.391 19.000 -0.045 0.000 0.822 187 A HN 0.708 nan 8.150 nan 0.000 0.443 188 E N -0.189 119.991 120.200 -0.034 0.000 2.051 188 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 188 E C 1.827 178.414 176.600 -0.021 0.000 0.991 188 E CA 1.593 57.978 56.400 -0.025 0.000 0.799 188 E CB -0.235 29.451 29.700 -0.022 0.000 0.748 188 E HN 0.264 nan 8.360 nan 0.000 0.449 189 V N 0.892 120.792 119.914 -0.024 0.000 2.282 189 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 189 V C 2.439 178.521 176.094 -0.019 0.000 1.057 189 V CA 2.313 64.601 62.300 -0.019 0.000 1.032 189 V CB -0.944 30.867 31.823 -0.020 0.000 0.645 189 V HN 0.425 nan 8.190 nan 0.000 0.447 190 T N -0.830 113.710 114.554 -0.024 0.000 2.788 190 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 190 T C 2.068 176.757 174.700 -0.019 0.000 1.044 190 T CA 1.791 63.877 62.100 -0.023 0.000 1.139 190 T CB -0.239 68.613 68.868 -0.027 0.000 0.867 190 T HN 0.355 nan 8.240 nan 0.000 0.454 191 R N 0.820 121.309 120.500 -0.019 0.000 2.073 191 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 191 R C 2.411 178.704 176.300 -0.012 0.000 1.134 191 R CA 1.273 57.364 56.100 -0.015 0.000 0.952 191 R CB -0.021 30.270 30.300 -0.016 0.000 0.850 191 R HN 0.226 nan 8.270 nan 0.000 0.433 192 E N 0.095 120.288 120.200 -0.012 0.000 2.204 192 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 192 E C 0.158 176.753 176.600 -0.009 0.000 0.989 192 E CA 0.471 56.866 56.400 -0.009 0.000 0.824 192 E CB -0.061 29.634 29.700 -0.008 0.000 0.756 192 E HN 0.126 nan 8.360 nan 0.000 0.477 193 L N 0.159 121.376 121.223 -0.010 0.000 2.421 193 L HA 0.091 4.431 4.340 -0.000 0.000 0.263 193 L C 1.428 178.292 176.870 -0.010 0.000 1.122 193 L CA 0.356 55.191 54.840 -0.010 0.000 0.804 193 L CB 1.400 43.452 42.059 -0.011 0.000 1.150 193 L HN -0.166 nan 8.230 nan 0.000 0.457 194 S N 1.375 117.069 115.700 -0.009 0.000 2.505 194 S HA 0.244 4.714 4.470 -0.000 0.000 0.216 194 S C 0.539 175.134 174.600 -0.009 0.000 1.018 194 S CA -0.422 57.773 58.200 -0.009 0.000 0.911 194 S CB -0.150 63.045 63.200 -0.007 0.000 0.818 194 S HN 0.403 nan 8.310 nan 0.000 0.497 195 I N -0.059 120.505 120.570 -0.010 0.000 2.834 195 I HA 0.599 4.768 4.170 -0.000 0.000 0.305 195 I C -2.840 173.270 176.117 -0.013 0.000 1.008 195 I CA -2.909 58.384 61.300 -0.011 0.000 1.273 195 I CB 0.374 38.367 38.000 -0.012 0.000 1.432 195 I HN -0.125 nan 8.210 nan 0.000 0.557 196 P HA 0.154 nan 4.420 nan 0.000 0.271 196 P C -0.718 176.571 177.300 -0.018 0.000 1.216 196 P CA -0.102 62.990 63.100 -0.015 0.000 0.776 196 P CB 0.733 32.425 31.700 -0.013 0.000 0.881 197 T N 0.571 115.113 114.554 -0.021 0.000 2.859 197 T HA 0.632 4.982 4.350 -0.000 0.000 0.281 197 T C -0.143 174.541 174.700 -0.027 0.000 1.005 197 T CA -0.714 61.370 62.100 -0.026 0.000 1.025 197 T CB 0.453 69.305 68.868 -0.027 0.000 0.977 197 T HN 0.086 nan 8.240 nan 0.000 0.458 198 I N 2.776 123.325 120.570 -0.035 0.000 2.410 198 I HA 0.450 4.620 4.170 -0.000 0.000 0.286 198 I C 0.899 176.992 176.117 -0.041 0.000 1.009 198 I CA -0.536 60.747 61.300 -0.029 0.000 1.111 198 I CB 0.884 38.864 38.000 -0.033 0.000 1.262 198 I HN 0.995 nan 8.210 nan 0.000 0.443 199 G N 6.244 115.031 108.800 -0.022 0.000 2.451 199 G HA2 0.683 4.643 3.960 -0.000 0.000 0.303 199 G HA3 0.683 4.643 3.960 -0.000 0.000 0.303 199 G C -0.838 174.058 174.900 -0.008 0.000 1.166 199 G CA -0.436 44.645 45.100 -0.031 0.000 0.884 199 G HN 0.595 nan 8.290 nan 0.000 0.514 200 I N 0.359 120.895 120.570 -0.058 0.000 2.571 200 I HA 0.486 4.656 4.170 -0.000 0.000 0.286 200 I C 0.686 176.663 176.117 -0.234 0.000 1.134 200 I CA 0.141 61.392 61.300 -0.082 0.000 1.052 200 I CB 1.194 39.125 38.000 -0.114 0.000 1.237 200 I HN 1.108 nan 8.210 nan 0.000 0.435 201 G N 4.894 113.615 108.800 -0.132 0.000 2.198 201 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 201 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 201 G C 0.459 175.381 174.900 0.037 0.000 1.025 201 G CA 0.490 45.585 45.100 -0.008 0.000 0.769 201 G HN 1.245 nan 8.290 nan 0.000 0.507 202 A N -0.772 122.028 122.820 -0.034 0.000 2.571 202 A HA 0.752 5.072 4.320 -0.000 0.000 0.274 202 A C 1.789 179.302 177.584 -0.118 0.000 1.196 202 A CA 1.309 53.284 52.037 -0.102 0.000 0.957 202 A CB 0.096 19.045 19.000 -0.085 0.000 1.150 202 A HN 2.561 nan 8.150 nan 0.000 0.539 203 G N -1.486 107.264 108.800 -0.084 0.000 2.796 203 G HA2 0.241 4.201 3.960 -0.000 0.000 0.571 203 G HA3 0.241 4.201 3.960 -0.000 0.000 0.571 203 G C 0.667 175.512 174.900 -0.091 0.000 1.370 203 G CA -0.346 44.698 45.100 -0.092 0.000 0.856 203 G HN 1.485 nan 8.290 nan 0.000 0.538 204 A N -0.880 121.890 122.820 -0.083 0.000 2.308 204 A HA 0.478 4.798 4.320 -0.000 0.000 0.217 204 A C 1.145 178.699 177.584 -0.051 0.000 1.216 204 A CA 1.225 53.218 52.037 -0.073 0.000 0.864 204 A CB 0.023 18.985 19.000 -0.064 0.000 0.902 204 A HN 0.523 nan 8.150 nan 0.000 0.499 205 E N 0.268 120.436 120.200 -0.053 0.000 2.338 205 E HA 0.204 4.554 4.350 -0.000 0.000 0.231 205 E C -0.537 176.038 176.600 -0.040 0.000 1.231 205 E CA 0.017 56.391 56.400 -0.043 0.000 1.490 205 E CB -0.540 29.133 29.700 -0.045 0.000 1.360 205 E HN 0.505 nan 8.360 nan 0.000 0.435 206 C N -0.599 118.678 119.300 -0.038 0.000 2.630 206 C HA 0.327 4.787 4.460 -0.000 0.000 0.346 206 C C 2.011 176.986 174.990 -0.025 0.000 1.245 206 C CA -0.587 58.412 59.018 -0.032 0.000 1.804 206 C CB 1.704 29.424 27.740 -0.033 0.000 2.279 206 C HN 0.346 nan 8.230 nan 0.000 0.498 207 S N 0.063 115.750 115.700 -0.022 0.000 2.481 207 S HA 0.295 4.765 4.470 -0.000 0.000 0.231 207 S C 0.704 175.294 174.600 -0.017 0.000 0.996 207 S CA 0.862 59.050 58.200 -0.019 0.000 0.942 207 S CB -0.112 63.078 63.200 -0.017 0.000 0.768 207 S HN 1.142 nan 8.310 nan 0.000 0.520 208 G N -0.136 108.655 108.800 -0.013 0.000 2.489 208 G HA2 0.542 4.502 3.960 -0.000 0.000 0.305 208 G HA3 0.542 4.502 3.960 -0.000 0.000 0.305 208 G C -2.269 172.641 174.900 0.018 0.000 1.311 208 G CA -0.719 44.377 45.100 -0.006 0.000 0.813 208 G HN -0.045 nan 8.290 nan 0.000 0.480 209 Q N -1.099 118.733 119.800 0.052 0.000 2.421 209 Q HA 0.725 5.065 4.340 -0.000 0.000 0.280 209 Q C -1.328 174.785 176.000 0.189 0.000 1.085 209 Q CA -0.894 54.991 55.803 0.137 0.000 0.807 209 Q CB 2.762 31.643 28.738 0.239 0.000 1.405 209 Q HN 0.859 nan 8.270 nan 0.000 0.419 210 V N 1.979 122.011 119.914 0.197 0.000 2.925 210 V HA 0.694 4.814 4.120 -0.000 0.000 0.311 210 V C -1.588 174.617 176.094 0.184 0.000 1.104 210 V CA -0.537 61.861 62.300 0.163 0.000 0.954 210 V CB 2.141 33.995 31.823 0.052 0.000 1.022 210 V HN 0.671 nan 8.190 nan 0.000 0.427 211 L N 4.691 125.959 121.223 0.075 0.000 2.376 211 L HA 0.610 4.950 4.340 -0.000 0.000 0.258 211 L C -0.798 176.074 176.870 0.004 0.000 1.013 211 L CA -1.152 53.727 54.840 0.067 0.000 0.822 211 L CB 2.439 44.464 42.059 -0.057 0.000 1.388 211 L HN 0.409 nan 8.230 nan 0.000 0.413 212 V N 2.432 122.404 119.914 0.096 0.000 2.521 212 V HA -0.044 4.076 4.120 -0.000 0.000 0.286 212 V C 1.116 177.243 176.094 0.056 0.000 1.034 212 V CA -0.067 62.303 62.300 0.116 0.000 1.045 212 V CB 1.155 33.100 31.823 0.203 0.000 0.974 212 V HN 0.616 nan 8.190 nan 0.000 0.480 213 L N 5.134 126.365 121.223 0.013 0.000 1.997 213 L HA -0.206 4.134 4.340 -0.000 0.000 0.216 213 L C 2.195 179.020 176.870 -0.075 0.000 1.074 213 L CA 2.371 57.141 54.840 -0.117 0.000 0.763 213 L CB -0.770 41.156 42.059 -0.221 0.000 0.890 213 L HN 0.830 nan 8.230 nan 0.000 0.434 214 H N -0.589 118.463 119.070 -0.031 0.000 2.421 214 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 214 H C 1.919 177.282 175.328 0.059 0.000 1.087 214 H CA 1.373 57.393 56.048 -0.046 0.000 1.330 214 H CB -0.369 29.393 29.762 -0.000 0.000 1.388 214 H HN 0.448 nan 8.280 nan 0.000 0.526 215 D N 0.352 120.932 120.400 0.300 0.000 2.084 215 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 215 D C 2.116 178.473 176.300 0.094 0.000 0.985 215 D CA 1.480 55.624 54.000 0.241 0.000 0.826 215 D CB -0.315 40.579 40.800 0.158 0.000 0.978 215 D HN 0.456 nan 8.370 nan 0.000 0.456 216 M N -0.766 118.847 119.600 0.021 0.000 2.460 216 M HA 0.022 4.502 4.480 -0.000 0.000 0.263 216 M C 1.208 177.518 176.300 0.016 0.000 1.071 216 M CA 1.193 56.500 55.300 0.012 0.000 1.096 216 M CB -0.385 32.160 32.600 -0.091 0.000 1.408 216 M HN -0.149 nan 8.290 nan 0.000 0.463 217 L N 0.988 122.187 121.223 -0.040 0.000 2.591 217 L HA 0.430 4.770 4.340 -0.000 0.000 0.228 217 L C 1.489 178.334 176.870 -0.041 0.000 1.133 217 L CA 0.826 55.635 54.840 -0.052 0.000 0.880 217 L CB -0.910 41.069 42.059 -0.134 0.000 1.033 217 L HN 0.726 nan 8.230 nan 0.000 0.450 218 G N -1.067 107.722 108.800 -0.018 0.000 2.147 218 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 218 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 218 G C 0.999 175.861 174.900 -0.063 0.000 1.005 218 G CA 0.388 45.482 45.100 -0.011 0.000 0.713 218 G HN 0.174 nan 8.290 nan 0.000 0.515 219 V N -0.689 119.117 119.914 -0.180 0.000 3.305 219 V HA 0.193 4.313 4.120 -0.000 0.000 0.269 219 V C 0.939 176.715 176.094 -0.529 0.000 1.157 219 V CA 1.155 63.222 62.300 -0.389 0.000 1.157 219 V CB -0.560 30.945 31.823 -0.530 0.000 0.772 219 V HN 0.352 nan 8.190 nan 0.000 0.498 220 F N 1.273 121.234 119.950 0.018 0.000 2.458 220 F HA 0.570 5.097 4.527 -0.000 0.000 0.336 220 F C -1.470 174.329 175.800 -0.002 0.000 1.114 220 F CA -3.235 54.770 58.000 0.007 0.000 0.987 220 F CB 0.565 39.566 39.000 0.001 0.000 1.130 220 F HN -0.053 nan 8.300 nan 0.000 0.458 221 P HA 0.495 nan 4.420 nan 0.000 0.274 221 P C 0.233 177.585 177.300 0.087 0.000 1.237 221 P CA 0.038 63.202 63.100 0.105 0.000 0.793 221 P CB 1.153 32.902 31.700 0.081 0.000 0.977 222 G N -0.331 108.499 108.800 0.050 0.000 2.593 222 G HA2 0.015 3.975 3.960 -0.000 0.000 0.237 222 G HA3 0.015 3.975 3.960 -0.000 0.000 0.237 222 G C -0.014 174.897 174.900 0.019 0.000 1.312 222 G CA -0.046 45.070 45.100 0.027 0.000 0.896 222 G HN 0.794 nan 8.290 nan 0.000 0.574 223 K N 0.683 121.083 120.400 0.000 0.000 2.361 223 K HA 0.537 4.857 4.320 -0.000 0.000 0.283 223 K C 1.104 177.687 176.600 -0.029 0.000 1.078 223 K CA 1.381 57.659 56.287 -0.015 0.000 1.041 223 K CB -0.626 31.860 32.500 -0.024 0.000 0.932 223 K HN 1.207 nan 8.250 nan 0.000 0.462 224 R N 2.372 122.857 120.500 -0.024 0.000 2.694 224 R HA 0.366 4.706 4.340 -0.000 0.000 0.268 224 R C -2.039 174.188 176.300 -0.121 0.000 1.061 224 R CA -1.253 54.815 56.100 -0.053 0.000 1.133 224 R CB -0.513 29.773 30.300 -0.024 0.000 1.020 224 R HN 0.416 nan 8.270 nan 0.000 0.475 225 P HA 0.031 nan 4.420 nan 0.000 0.270 225 P C -0.149 176.954 177.300 -0.330 0.000 1.223 225 P CA -0.463 62.422 63.100 -0.359 0.000 0.785 225 P CB 0.668 31.931 31.700 -0.728 0.000 0.923 226 R N 0.970 121.351 120.500 -0.199 0.000 2.096 226 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 226 R C 1.753 178.121 176.300 0.114 0.000 1.127 226 R CA 1.461 57.555 56.100 -0.010 0.000 0.968 226 R CB -0.539 29.797 30.300 0.059 0.000 0.861 226 R HN 0.580 nan 8.270 nan 0.000 0.440 227 F N -1.346 118.734 119.950 0.217 0.000 2.811 227 F HA 0.295 4.822 4.527 -0.000 0.000 0.301 227 F C -0.013 175.980 175.800 0.321 0.000 1.151 227 F CA -0.652 57.516 58.000 0.280 0.000 1.412 227 F CB -0.115 39.018 39.000 0.222 0.000 1.113 227 F HN -0.311 nan 8.300 nan 0.000 0.579 228 V N 1.818 121.689 119.914 -0.071 0.000 2.532 228 V HA 0.318 4.438 4.120 -0.000 0.000 0.295 228 V C -0.227 175.910 176.094 0.070 0.000 1.041 228 V CA -1.099 61.218 62.300 0.029 0.000 0.926 228 V CB 1.723 33.452 31.823 -0.157 0.000 0.992 228 V HN 0.247 nan 8.190 nan 0.000 0.457 229 K N 2.414 122.790 120.400 -0.039 0.000 2.270 229 K HA 0.361 4.681 4.320 -0.000 0.000 0.255 229 K C -0.877 175.582 176.600 -0.236 0.000 0.936 229 K CA -0.686 55.480 56.287 -0.201 0.000 0.809 229 K CB 1.510 33.683 32.500 -0.544 0.000 1.131 229 K HN 0.685 nan 8.250 nan 0.000 0.427 230 D N 4.528 124.807 120.400 -0.202 0.000 2.402 230 D HA 0.052 4.692 4.640 -0.000 0.000 0.235 230 D C 0.056 176.210 176.300 -0.243 0.000 1.226 230 D CA -0.150 53.773 54.000 -0.128 0.000 0.918 230 D CB 0.004 40.765 40.800 -0.066 0.000 1.043 230 D HN 0.479 nan 8.370 nan 0.000 0.506 231 F N 2.472 122.372 119.950 -0.083 0.000 2.661 231 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 231 F C 2.078 177.853 175.800 -0.043 0.000 1.137 231 F CA 0.047 58.008 58.000 -0.064 0.000 1.454 231 F CB -0.095 38.858 39.000 -0.077 0.000 1.103 231 F HN 0.355 nan 8.300 nan 0.000 0.577 232 M N 0.391 120.044 119.600 0.089 0.000 2.117 232 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 232 M C 1.043 177.358 176.300 0.025 0.000 1.065 232 M CA 1.335 56.665 55.300 0.050 0.000 1.114 232 M CB -0.643 31.972 32.600 0.024 0.000 1.361 232 M HN 0.058 nan 8.290 nan 0.000 0.408 233 Q N -0.447 119.352 119.800 -0.003 0.000 2.263 233 Q HA 0.303 4.643 4.340 -0.000 0.000 0.289 233 Q C 0.814 176.811 176.000 -0.005 0.000 1.061 233 Q CA 0.965 56.762 55.803 -0.010 0.000 0.927 233 Q CB -0.097 28.624 28.738 -0.029 0.000 1.154 233 Q HN 0.741 nan 8.270 nan 0.000 0.378 234 G N 2.701 111.504 108.800 0.004 0.000 2.195 234 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.246 234 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.246 234 G C -0.132 174.780 174.900 0.020 0.000 0.984 234 G CA 0.010 45.115 45.100 0.010 0.000 0.633 234 G HN 0.568 nan 8.290 nan 0.000 0.525 235 Q N -0.153 119.663 119.800 0.027 0.000 2.257 235 Q HA 0.504 4.843 4.340 -0.000 0.000 0.262 235 Q C -1.511 174.509 176.000 0.034 0.000 0.997 235 Q CA -1.496 54.327 55.803 0.034 0.000 0.873 235 Q CB 1.992 30.757 28.738 0.045 0.000 1.312 235 Q HN 0.242 nan 8.270 nan 0.000 0.450 236 P HA -0.007 nan 4.420 nan 0.000 0.235 236 P C -0.207 177.121 177.300 0.048 0.000 1.177 236 P CA 0.579 63.702 63.100 0.039 0.000 0.785 236 P CB 0.634 32.359 31.700 0.043 0.000 0.885 237 S N -2.157 113.580 115.700 0.061 0.000 2.588 237 S HA 0.373 4.843 4.470 -0.000 0.000 0.269 237 S C 0.700 175.353 174.600 0.088 0.000 1.157 237 S CA -0.790 57.458 58.200 0.079 0.000 0.824 237 S CB 0.372 63.642 63.200 0.116 0.000 1.126 237 S HN -0.185 nan 8.310 nan 0.000 0.464 238 I N 0.475 121.104 120.570 0.097 0.000 2.264 238 I HA -0.114 4.056 4.170 -0.000 0.000 0.248 238 I C 2.188 178.387 176.117 0.137 0.000 1.111 238 I CA 1.758 63.127 61.300 0.114 0.000 1.382 238 I CB -0.376 37.708 38.000 0.139 0.000 1.060 238 I HN 0.719 nan 8.210 nan 0.000 0.418 239 F N 1.842 121.801 119.950 0.014 0.000 2.134 239 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 239 F C 2.433 178.240 175.800 0.012 0.000 1.097 239 F CA 1.422 59.426 58.000 0.006 0.000 1.264 239 F CB -0.335 38.658 39.000 -0.013 0.000 1.001 239 F HN -0.013 nan 8.300 nan 0.000 0.479 240 A N 0.372 123.154 122.820 -0.064 0.000 1.969 240 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 240 A C 2.401 179.924 177.584 -0.101 0.000 1.169 240 A CA 1.411 53.362 52.037 -0.143 0.000 0.635 240 A CB -1.478 17.520 19.000 -0.002 0.000 0.810 240 A HN 0.507 nan 8.150 nan 0.000 0.445 241 A N -0.317 122.490 122.820 -0.023 0.000 1.877 241 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 241 A C 2.218 179.782 177.584 -0.033 0.000 1.186 241 A CA 1.909 53.965 52.037 0.031 0.000 0.620 241 A CB -0.972 18.064 19.000 0.060 0.000 0.822 241 A HN 0.403 nan 8.150 nan 0.000 0.443 242 V N 0.322 120.177 119.914 -0.097 0.000 2.295 242 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 242 V C 2.386 178.363 176.094 -0.195 0.000 1.049 242 V CA 2.150 64.369 62.300 -0.134 0.000 1.024 242 V CB -0.947 30.824 31.823 -0.086 0.000 0.648 242 V HN 0.605 nan 8.190 nan 0.000 0.447 243 E N 0.473 120.474 120.200 -0.333 0.000 2.160 243 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 243 E C 2.312 178.792 176.600 -0.199 0.000 0.991 243 E CA 1.387 57.597 56.400 -0.317 0.000 0.810 243 E CB -0.293 29.144 29.700 -0.439 0.000 0.742 243 E HN 0.619 nan 8.360 nan 0.000 0.466 244 A N 0.839 123.580 122.820 -0.131 0.000 1.969 244 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 244 A C 1.993 179.461 177.584 -0.194 0.000 1.169 244 A CA 1.140 53.161 52.037 -0.026 0.000 0.635 244 A CB -0.620 18.488 19.000 0.181 0.000 0.810 244 A HN 0.384 nan 8.150 nan 0.000 0.445 245 Y N 0.673 120.549 120.300 -0.707 0.000 2.114 245 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 245 Y C 2.277 177.837 175.900 -0.567 0.000 1.143 245 Y CA 2.024 59.373 58.100 -1.252 0.000 1.135 245 Y CB -0.507 37.218 38.460 -1.225 0.000 0.980 245 Y HN 0.046 nan 8.280 nan 0.000 0.499 246 V N 1.511 121.143 119.914 -0.470 0.000 2.332 246 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 246 V C 2.634 178.545 176.094 -0.305 0.000 1.055 246 V CA 2.327 64.392 62.300 -0.392 0.000 1.038 246 V CB -0.790 30.916 31.823 -0.195 0.000 0.651 246 V HN 0.393 nan 8.190 nan 0.000 0.450 247 R N 0.080 120.448 120.500 -0.221 0.000 2.083 247 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 247 R C 2.283 178.524 176.300 -0.098 0.000 1.137 247 R CA 1.848 57.872 56.100 -0.127 0.000 0.951 247 R CB -0.421 29.835 30.300 -0.074 0.000 0.851 247 R HN 0.501 nan 8.270 nan 0.000 0.434 248 A N 0.111 122.871 122.820 -0.100 0.000 1.929 248 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 248 A C 2.272 179.857 177.584 0.003 0.000 1.176 248 A CA 1.207 53.269 52.037 0.040 0.000 0.628 248 A CB -0.394 18.772 19.000 0.277 0.000 0.816 248 A HN 0.219 nan 8.150 nan 0.000 0.444 249 V N 0.335 120.133 119.914 -0.194 0.000 2.255 249 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 249 V C 2.444 178.482 176.094 -0.094 0.000 1.051 249 V CA 2.484 64.688 62.300 -0.160 0.000 1.018 249 V CB -0.633 30.959 31.823 -0.386 0.000 0.641 249 V HN 0.560 nan 8.190 nan 0.000 0.445 250 K N 0.460 120.789 120.400 -0.119 0.000 2.217 250 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 250 K C 1.612 178.190 176.600 -0.037 0.000 1.051 250 K CA 1.386 57.629 56.287 -0.073 0.000 0.952 250 K CB -0.272 32.182 32.500 -0.077 0.000 0.736 250 K HN 0.703 nan 8.250 nan 0.000 0.453 251 D N -0.618 119.768 120.400 -0.023 0.000 2.340 251 D HA 0.000 4.640 4.640 -0.000 0.000 0.220 251 D C 1.020 177.327 176.300 0.013 0.000 1.039 251 D CA 0.728 54.727 54.000 -0.001 0.000 0.866 251 D CB 0.179 40.984 40.800 0.008 0.000 0.913 251 D HN 0.221 nan 8.370 nan 0.000 0.523 252 G N 0.041 108.850 108.800 0.015 0.000 2.143 252 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.249 252 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.249 252 G C 1.005 175.932 174.900 0.045 0.000 0.981 252 G CA 0.805 45.917 45.100 0.020 0.000 0.665 252 G HN 0.742 nan 8.290 nan 0.000 0.528 253 S N -1.445 114.306 115.700 0.086 0.000 2.535 253 S HA 0.549 5.019 4.470 -0.000 0.000 0.214 253 S C 0.479 175.215 174.600 0.227 0.000 0.980 253 S CA 0.081 58.354 58.200 0.122 0.000 0.907 253 S CB 0.289 63.564 63.200 0.124 0.000 0.790 253 S HN 0.902 nan 8.310 nan 0.000 0.510 254 F N 4.115 124.133 119.950 0.115 0.000 2.443 254 F HA 0.632 5.159 4.527 -0.000 0.000 0.335 254 F C -2.683 173.168 175.800 0.084 0.000 1.104 254 F CA -2.459 55.627 58.000 0.143 0.000 1.013 254 F CB 1.591 40.741 39.000 0.250 0.000 1.136 254 F HN -0.084 nan 8.300 nan 0.000 0.470 255 P HA 0.252 nan 4.420 nan 0.000 0.279 255 P C -0.406 176.762 177.300 -0.220 0.000 1.239 255 P CA -0.162 62.258 63.100 -1.133 0.000 0.789 255 P CB 1.177 32.393 31.700 -0.807 0.000 0.933 256 G N 2.822 111.723 108.800 0.168 0.000 2.547 256 G HA2 0.317 4.277 3.960 -0.000 0.000 0.291 256 G HA3 0.317 4.277 3.960 -0.000 0.000 0.291 256 G C -1.606 173.308 174.900 0.023 0.000 1.211 256 G CA -1.433 43.746 45.100 0.132 0.000 0.950 256 G HN 0.255 nan 8.290 nan 0.000 0.504 257 P HA -0.153 nan 4.420 nan 0.000 0.215 257 P C 1.209 178.473 177.300 -0.060 0.000 1.157 257 P CA 1.489 64.572 63.100 -0.028 0.000 0.874 257 P CB 0.155 31.841 31.700 -0.024 0.000 0.790 258 E N -1.036 119.062 120.200 -0.170 0.000 2.331 258 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 258 E C 1.222 177.687 176.600 -0.224 0.000 1.008 258 E CA 1.224 57.484 56.400 -0.233 0.000 0.843 258 E CB -1.465 28.019 29.700 -0.359 0.000 0.761 258 E HN 0.603 nan 8.360 nan 0.000 0.507 259 H N -0.923 118.188 119.070 0.069 0.000 2.549 259 H HA 0.409 4.965 4.556 -0.000 0.000 0.279 259 H C -0.299 175.123 175.328 0.156 0.000 1.018 259 H CA -0.052 56.066 56.048 0.116 0.000 1.175 259 H CB 0.637 30.440 29.762 0.069 0.000 1.485 259 H HN -0.089 nan 8.280 nan 0.000 0.543 260 S N 0.253 116.075 115.700 0.203 0.000 2.632 260 S HA 0.625 5.095 4.470 -0.000 0.000 0.289 260 S C -0.912 173.858 174.600 0.284 0.000 1.115 260 S CA -0.956 57.354 58.200 0.182 0.000 0.889 260 S CB 1.982 65.207 63.200 0.041 0.000 1.116 260 S HN 0.351 nan 8.310 nan 0.000 0.486 261 F N 0.000 119.967 119.950 0.029 0.000 2.286 261 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 261 F CA 0.000 58.013 58.000 0.022 0.000 1.383 261 F CB 0.000 39.021 39.000 0.034 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574