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 3b2u_1_R DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQSPAT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcHQ YGSTPLTFGG DATA SEQUENCE GTKAEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.004 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.708 29.700 0.014 0.000 0.812 2 I N 2.064 122.631 120.570 -0.006 0.000 2.312 2 I HA 0.233 4.403 4.170 0.000 0.000 0.291 2 I C -0.320 175.798 176.117 0.001 0.000 1.031 2 I CA -1.011 60.286 61.300 -0.006 0.000 1.293 2 I CB 1.385 39.371 38.000 -0.024 0.000 1.403 2 I HN 0.319 nan 8.210 nan 0.000 0.484 3 V N 7.425 127.350 119.914 0.017 0.000 2.498 3 V HA 0.269 4.389 4.120 0.000 0.000 0.279 3 V C 0.417 176.532 176.094 0.035 0.000 1.048 3 V CA -0.444 61.875 62.300 0.032 0.000 0.967 3 V CB 1.136 32.982 31.823 0.039 0.000 0.988 3 V HN 0.558 nan 8.190 nan 0.000 0.473 4 M N 4.236 123.862 119.600 0.043 0.000 2.129 4 M HA 0.394 4.874 4.480 0.000 0.000 0.348 4 M C -0.136 176.211 176.300 0.078 0.000 1.116 4 M CA -0.196 55.131 55.300 0.045 0.000 1.022 4 M CB 0.960 33.570 32.600 0.018 0.000 1.599 4 M HN 0.595 nan 8.290 nan 0.000 0.449 5 T N 3.181 117.785 114.554 0.083 0.000 2.770 5 T HA 0.503 4.853 4.350 0.000 0.000 0.283 5 T C -0.034 174.736 174.700 0.116 0.000 0.988 5 T CA -0.723 61.434 62.100 0.095 0.000 0.957 5 T CB 1.355 70.272 68.868 0.082 0.000 0.930 5 T HN 0.486 nan 8.240 nan 0.000 0.443 6 Q N 1.956 121.834 119.800 0.129 0.000 2.368 6 Q HA 0.579 4.919 4.340 0.000 0.000 0.263 6 Q C -0.825 175.252 176.000 0.128 0.000 1.009 6 Q CA -0.549 55.346 55.803 0.154 0.000 0.818 6 Q CB 1.520 30.366 28.738 0.180 0.000 1.239 6 Q HN 0.569 nan 8.270 nan 0.000 0.464 7 S N 3.336 119.110 115.700 0.123 0.000 2.571 7 S HA 0.577 5.047 4.470 0.000 0.000 0.284 7 S C -2.315 172.340 174.600 0.092 0.000 1.128 7 S CA -1.018 57.239 58.200 0.095 0.000 0.970 7 S CB 1.516 64.762 63.200 0.077 0.000 1.039 7 S HN 0.467 nan 8.310 nan 0.000 0.485 8 P HA 0.492 nan 4.420 nan 0.000 0.279 8 P C 0.166 177.516 177.300 0.083 0.000 1.276 8 P CA -0.606 62.537 63.100 0.072 0.000 0.801 8 P CB 0.748 32.485 31.700 0.061 0.000 1.127 9 A N -0.306 122.558 122.820 0.073 0.000 2.095 9 A HA 0.201 4.521 4.320 0.000 0.000 0.212 9 A C 1.004 178.635 177.584 0.079 0.000 1.162 9 A CA 1.298 53.381 52.037 0.076 0.000 0.753 9 A CB -0.712 18.327 19.000 0.065 0.000 0.840 9 A HN 0.717 nan 8.150 nan 0.000 0.468 10 T N -2.716 111.885 114.554 0.078 0.000 2.906 10 T HA 0.707 5.058 4.350 0.000 0.000 0.295 10 T C -1.023 173.737 174.700 0.099 0.000 1.061 10 T CA -0.667 61.489 62.100 0.094 0.000 1.000 10 T CB 1.446 70.364 68.868 0.084 0.000 1.103 10 T HN 0.072 nan 8.240 nan 0.000 0.486 11 L N 1.635 122.933 121.223 0.126 0.000 2.436 11 L HA 0.611 4.951 4.340 0.000 0.000 0.268 11 L C -0.487 176.484 176.870 0.169 0.000 0.974 11 L CA -0.775 54.139 54.840 0.124 0.000 0.826 11 L CB 2.722 44.846 42.059 0.108 0.000 1.291 11 L HN 0.818 nan 8.230 nan 0.000 0.406 12 S N 4.661 120.456 115.700 0.158 0.000 2.532 12 S HA 0.711 5.182 4.470 0.000 0.000 0.318 12 S C -0.469 174.236 174.600 0.174 0.000 1.083 12 S CA -0.471 57.845 58.200 0.194 0.000 1.131 12 S CB 0.466 63.790 63.200 0.207 0.000 0.973 12 S HN 0.334 nan 8.310 nan 0.000 0.468 13 L N 1.140 122.496 121.223 0.221 0.000 2.277 13 L HA 0.662 5.002 4.340 0.000 0.000 0.254 13 L C -0.094 176.914 176.870 0.230 0.000 1.044 13 L CA -0.784 54.177 54.840 0.201 0.000 0.842 13 L CB 2.176 44.341 42.059 0.177 0.000 1.422 13 L HN 0.390 nan 8.230 nan 0.000 0.422 14 S N -0.084 115.724 115.700 0.180 0.000 2.578 14 S HA 0.559 5.029 4.470 0.000 0.000 0.301 14 S C -2.586 172.148 174.600 0.224 0.000 1.091 14 S CA -1.165 57.132 58.200 0.161 0.000 1.032 14 S CB 1.954 65.193 63.200 0.066 0.000 1.064 14 S HN 0.267 nan 8.310 nan 0.000 0.508 15 P HA 0.203 nan 4.420 nan 0.000 0.266 15 P C 0.983 178.322 177.300 0.065 0.000 1.193 15 P CA 0.989 64.193 63.100 0.173 0.000 0.770 15 P CB 0.218 32.014 31.700 0.160 0.000 0.836 16 G N 0.711 109.520 108.800 0.016 0.000 2.284 16 G HA2 -0.240 3.720 3.960 0.000 0.000 0.247 16 G HA3 -0.240 3.720 3.960 0.000 0.000 0.247 16 G C 0.153 175.037 174.900 -0.027 0.000 1.012 16 G CA -0.079 45.014 45.100 -0.012 0.000 0.618 16 G HN 0.568 nan 8.290 nan 0.000 0.521 17 E N 0.338 120.530 120.200 -0.014 0.000 2.342 17 E HA 0.522 4.872 4.350 0.000 0.000 0.257 17 E C 0.504 177.065 176.600 -0.065 0.000 1.150 17 E CA -0.759 55.627 56.400 -0.023 0.000 0.926 17 E CB 0.801 30.508 29.700 0.011 0.000 1.074 17 E HN 0.265 nan 8.360 nan 0.000 0.449 18 R N 0.624 121.084 120.500 -0.066 0.000 2.474 18 R HA 0.561 4.901 4.340 0.000 0.000 0.295 18 R C -1.603 174.636 176.300 -0.101 0.000 0.980 18 R CA -0.361 55.679 56.100 -0.100 0.000 0.934 18 R CB 1.380 31.629 30.300 -0.085 0.000 1.101 18 R HN 0.527 nan 8.270 nan 0.000 0.469 19 A N 2.532 125.262 122.820 -0.150 0.000 2.343 19 A HA 0.495 4.815 4.320 0.000 0.000 0.316 19 A C -0.750 176.733 177.584 -0.168 0.000 1.104 19 A CA -0.650 51.299 52.037 -0.148 0.000 0.768 19 A CB 1.419 20.306 19.000 -0.188 0.000 1.213 19 A HN 0.772 nan 8.150 nan 0.000 0.456 20 T N 0.636 115.117 114.554 -0.122 0.000 2.812 20 T HA 0.695 5.045 4.350 0.000 0.000 0.282 20 T C -0.699 173.945 174.700 -0.093 0.000 0.990 20 T CA -0.466 61.559 62.100 -0.124 0.000 0.960 20 T CB 0.536 69.356 68.868 -0.080 0.000 0.948 20 T HN 0.381 nan 8.240 nan 0.000 0.438 21 L N 2.245 123.389 121.223 -0.132 0.000 2.346 21 L HA 0.669 5.009 4.340 0.000 0.000 0.276 21 L C 0.249 177.177 176.870 0.097 0.000 1.006 21 L CA -0.733 54.086 54.840 -0.035 0.000 0.817 21 L CB 2.306 44.307 42.059 -0.097 0.000 1.272 21 L HN 0.654 nan 8.230 nan 0.000 0.421 22 S N 0.808 116.633 115.700 0.207 0.000 2.525 22 S HA 0.553 5.023 4.470 0.000 0.000 0.290 22 S C -0.941 173.896 174.600 0.395 0.000 1.152 22 S CA -0.546 57.824 58.200 0.284 0.000 1.072 22 S CB 1.483 64.785 63.200 0.170 0.000 1.027 22 S HN 0.704 nan 8.310 nan 0.000 0.500 23 c N 4.815 123.679 118.600 0.440 0.000 2.397 23 c HA 0.617 5.188 4.570 0.000 0.000 0.325 23 c C -0.488 173.784 174.090 0.304 0.000 1.201 23 c CA -0.673 55.830 56.329 0.290 0.000 1.377 23 c CB -0.063 42.472 42.510 0.042 0.000 2.038 23 c HN 0.964 nan 8.230 nan 0.000 0.457 24 R N 3.574 124.193 120.500 0.200 0.000 2.532 24 R HA 0.773 5.114 4.340 0.000 0.000 0.295 24 R C -0.394 175.996 176.300 0.149 0.000 0.968 24 R CA -0.272 55.929 56.100 0.169 0.000 0.916 24 R CB 1.892 32.254 30.300 0.102 0.000 1.124 24 R HN 0.836 nan 8.270 nan 0.000 0.463 25 A N 0.653 123.568 122.820 0.157 0.000 2.337 25 A HA 0.293 4.613 4.320 0.000 0.000 0.329 25 A C 0.835 178.458 177.584 0.066 0.000 1.146 25 A CA -0.632 51.471 52.037 0.109 0.000 0.800 25 A CB 1.415 20.507 19.000 0.154 0.000 1.220 25 A HN 0.848 nan 8.150 nan 0.000 0.472 26 S N 1.289 117.015 115.700 0.043 0.000 2.461 26 S HA 0.052 4.522 4.470 0.000 0.000 0.228 26 S C 0.503 175.117 174.600 0.024 0.000 1.005 26 S CA 0.787 59.006 58.200 0.031 0.000 0.942 26 S CB -0.226 62.990 63.200 0.027 0.000 0.776 26 S HN 0.749 nan 8.310 nan 0.000 0.514 27 Q N 0.525 120.340 119.800 0.024 0.000 2.416 27 Q HA 0.497 4.837 4.340 0.000 0.000 0.281 27 Q C -1.114 174.903 176.000 0.028 0.000 1.067 27 Q CA -0.686 55.129 55.803 0.019 0.000 0.809 27 Q CB 1.715 30.460 28.738 0.011 0.000 1.418 27 Q HN 0.142 nan 8.270 nan 0.000 0.411 28 S N 0.282 115.997 115.700 0.025 0.000 2.626 28 S HA 0.014 4.484 4.470 0.000 0.000 0.303 28 S C 0.607 175.235 174.600 0.046 0.000 1.256 28 S CA 0.121 58.342 58.200 0.035 0.000 1.069 28 S CB 0.076 63.287 63.200 0.019 0.000 0.807 28 S HN 0.586 nan 8.310 nan 0.000 0.500 29 V N 2.866 122.827 119.914 0.078 0.000 3.176 29 V HA 0.388 4.508 4.120 0.000 0.000 0.332 29 V C 0.791 176.917 176.094 0.053 0.000 1.414 29 V CA 0.392 62.722 62.300 0.050 0.000 1.133 29 V CB -1.128 30.673 31.823 -0.037 0.000 1.088 29 V HN 1.062 nan 8.190 nan 0.000 0.473 30 S N 2.202 117.924 115.700 0.036 0.000 4.054 30 S HA -0.329 4.141 4.470 0.000 0.000 0.618 30 S C 1.260 175.800 174.600 -0.101 0.000 2.026 30 S CA 2.751 60.900 58.200 -0.086 0.000 4.205 30 S CB -1.677 61.401 63.200 -0.202 0.000 0.233 30 S HN 2.252 nan 8.310 nan 0.000 0.612 31 S N 0.104 115.572 115.700 -0.385 0.000 2.602 31 S HA 0.379 4.849 4.470 0.000 0.000 0.240 31 S C 0.089 174.466 174.600 -0.372 0.000 0.992 31 S CA -0.139 57.917 58.200 -0.240 0.000 0.971 31 S CB -0.208 62.883 63.200 -0.182 0.000 0.855 31 S HN 0.601 nan 8.310 nan 0.000 0.481 32 Y N 2.079 122.220 120.300 -0.266 0.000 2.724 32 Y HA 0.579 5.129 4.550 0.000 0.000 0.354 32 Y C 0.026 175.318 175.900 -1.014 0.000 1.270 32 Y CA -0.723 56.956 58.100 -0.702 0.000 1.902 32 Y CB -0.196 37.827 38.460 -0.729 0.000 1.981 32 Y HN 0.364 nan 8.280 nan 0.000 0.428 33 L N 1.039 121.968 121.223 -0.490 0.000 2.393 33 L HA 1.002 5.343 4.340 0.000 0.000 0.260 33 L C -1.251 175.577 176.870 -0.069 0.000 1.002 33 L CA -0.722 53.850 54.840 -0.448 0.000 0.818 33 L CB 1.982 43.503 42.059 -0.898 0.000 1.369 33 L HN 0.212 nan 8.230 nan 0.000 0.412 34 A N 2.020 124.780 122.820 -0.100 0.000 2.572 34 A HA 0.742 5.062 4.320 0.000 0.000 0.295 34 A C -2.387 175.080 177.584 -0.196 0.000 1.072 34 A CA -0.451 51.593 52.037 0.013 0.000 0.691 34 A CB 0.956 20.085 19.000 0.216 0.000 1.291 34 A HN 0.681 nan 8.150 nan 0.000 0.404 35 W N -0.175 121.091 121.300 -0.056 0.000 2.627 35 W HA 0.716 5.376 4.660 0.000 0.000 0.339 35 W C -1.013 175.399 176.519 -0.179 0.000 1.058 35 W CA 0.004 57.358 57.345 0.016 0.000 1.223 35 W CB 1.416 30.906 29.460 0.051 0.000 1.389 35 W HN 0.601 nan 8.180 nan 0.000 0.541 36 Y N 0.981 121.565 120.300 0.474 0.000 2.492 36 Y HA 0.274 4.824 4.550 0.000 0.000 0.346 36 Y C -0.087 175.997 175.900 0.305 0.000 0.997 36 Y CA -1.302 56.992 58.100 0.324 0.000 1.025 36 Y CB 2.264 40.890 38.460 0.276 0.000 1.263 36 Y HN 0.307 nan 8.280 nan 0.000 0.454 37 Q N 2.990 122.961 119.800 0.285 0.000 2.256 37 Q HA 0.384 4.724 4.340 0.000 0.000 0.257 37 Q C -1.366 174.646 176.000 0.021 0.000 0.936 37 Q CA -0.713 55.091 55.803 0.002 0.000 0.903 37 Q CB 1.496 30.192 28.738 -0.071 0.000 1.263 37 Q HN 0.746 nan 8.270 nan 0.000 0.440 38 Q N 3.319 123.075 119.800 -0.073 0.000 2.309 38 Q HA 0.333 4.673 4.340 0.000 0.000 0.270 38 Q C -1.484 174.494 176.000 -0.037 0.000 1.023 38 Q CA -0.478 55.331 55.803 0.010 0.000 0.758 38 Q CB 1.547 30.375 28.738 0.151 0.000 1.247 38 Q HN 0.511 nan 8.270 nan 0.000 0.455 39 K N 3.415 123.806 120.400 -0.015 0.000 2.110 39 K HA 0.477 4.797 4.320 0.000 0.000 0.263 39 K C -2.460 174.148 176.600 0.014 0.000 0.975 39 K CA -1.913 54.375 56.287 0.001 0.000 0.895 39 K CB 0.969 33.476 32.500 0.011 0.000 1.060 39 K HN 0.354 nan 8.250 nan 0.000 0.448 40 P HA -0.006 nan 4.420 nan 0.000 0.268 40 P C 0.464 177.771 177.300 0.012 0.000 1.204 40 P CA 0.562 63.674 63.100 0.021 0.000 0.768 40 P CB 0.555 32.272 31.700 0.027 0.000 0.842 41 G N 1.348 110.151 108.800 0.005 0.000 2.179 41 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 41 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 41 G C -0.004 174.891 174.900 -0.008 0.000 0.977 41 G CA -0.106 44.993 45.100 -0.002 0.000 0.641 41 G HN 0.597 nan 8.290 nan 0.000 0.533 42 Q N -0.578 119.216 119.800 -0.009 0.000 2.458 42 Q HA 0.757 5.097 4.340 0.000 0.000 0.282 42 Q C 0.158 176.142 176.000 -0.027 0.000 1.106 42 Q CA -0.457 55.338 55.803 -0.013 0.000 0.814 42 Q CB 1.996 30.732 28.738 -0.002 0.000 1.425 42 Q HN 0.715 nan 8.270 nan 0.000 0.437 43 A N 1.353 124.152 122.820 -0.034 0.000 2.332 43 A HA 0.529 4.849 4.320 0.000 0.000 0.258 43 A C -2.253 175.308 177.584 -0.040 0.000 1.087 43 A CA -1.123 50.879 52.037 -0.059 0.000 0.802 43 A CB -0.471 18.491 19.000 -0.063 0.000 1.042 43 A HN 0.381 nan 8.150 nan 0.000 0.489 44 P HA 0.132 nan 4.420 nan 0.000 0.265 44 P C -0.478 176.893 177.300 0.119 0.000 1.193 44 P CA 0.177 63.274 63.100 -0.005 0.000 0.765 44 P CB 0.342 31.910 31.700 -0.220 0.000 0.823 45 R N 3.226 123.855 120.500 0.215 0.000 2.295 45 R HA 0.326 4.666 4.340 0.000 0.000 0.324 45 R C -0.565 175.901 176.300 0.277 0.000 0.968 45 R CA -1.130 55.095 56.100 0.208 0.000 0.837 45 R CB 0.508 30.854 30.300 0.077 0.000 1.133 45 R HN 0.376 nan 8.270 nan 0.000 0.450 46 L N 5.653 127.017 121.223 0.236 0.000 2.513 46 L HA 0.028 4.368 4.340 0.000 0.000 0.272 46 L C 0.158 176.972 176.870 -0.093 0.000 1.187 46 L CA 0.830 55.597 54.840 -0.121 0.000 0.895 46 L CB 0.590 42.619 42.059 -0.050 0.000 1.147 46 L HN 0.786 nan 8.230 nan 0.000 0.483 47 L N 4.975 126.116 121.223 -0.137 0.000 2.435 47 L HA 0.355 4.695 4.340 0.000 0.000 0.195 47 L C 0.014 176.870 176.870 -0.023 0.000 1.072 47 L CA -0.003 54.761 54.840 -0.126 0.000 0.833 47 L CB 0.077 42.008 42.059 -0.214 0.000 1.081 47 L HN 0.437 nan 8.230 nan 0.000 0.485 48 I N -0.450 120.143 120.570 0.038 0.000 2.582 48 I HA 0.282 4.452 4.170 0.000 0.000 0.292 48 I C -1.059 175.142 176.117 0.139 0.000 1.066 48 I CA -0.582 60.769 61.300 0.085 0.000 1.053 48 I CB 2.121 40.202 38.000 0.134 0.000 1.241 48 I HN -0.013 nan 8.210 nan 0.000 0.421 49 Y N 2.305 122.647 120.300 0.070 0.000 2.598 49 Y HA 0.597 5.147 4.550 0.000 0.000 0.340 49 Y C -0.121 175.874 175.900 0.159 0.000 1.038 49 Y CA -1.614 56.551 58.100 0.107 0.000 1.100 49 Y CB 0.904 39.393 38.460 0.049 0.000 1.281 49 Y HN 0.606 nan 8.280 nan 0.000 0.488 50 D N 1.416 122.025 120.400 0.348 0.000 2.686 50 D HA -0.288 4.352 4.640 0.000 0.000 0.235 50 D C 1.208 177.526 176.300 0.030 0.000 1.160 50 D CA 1.625 55.737 54.000 0.186 0.000 0.645 50 D CB -1.169 39.750 40.800 0.198 0.000 1.039 50 D HN 1.399 nan 8.370 nan 0.000 0.423 51 A N -1.038 121.816 122.820 0.057 0.000 2.070 51 A HA -0.396 3.924 4.320 0.000 0.000 0.231 51 A C 1.719 179.380 177.584 0.129 0.000 0.501 51 A CA 3.025 55.138 52.037 0.126 0.000 1.119 51 A CB -1.795 17.311 19.000 0.175 0.000 1.430 51 A HN 1.304 nan 8.150 nan 0.000 0.706 52 S N -1.279 114.427 115.700 0.010 0.000 2.787 52 S HA 0.404 4.874 4.470 0.000 0.000 0.255 52 S C -0.123 174.407 174.600 -0.117 0.000 1.051 52 S CA 0.524 58.712 58.200 -0.021 0.000 1.124 52 S CB -0.188 63.009 63.200 -0.005 0.000 1.104 52 S HN 0.607 nan 8.310 nan 0.000 0.623 53 N N 2.445 120.976 118.700 -0.281 0.000 2.455 53 N HA 0.390 5.130 4.740 0.000 0.000 0.280 53 N C -0.640 174.627 175.510 -0.405 0.000 1.055 53 N CA -0.337 52.429 53.050 -0.472 0.000 0.961 53 N CB 0.956 38.795 38.487 -1.079 0.000 1.121 53 N HN 0.274 nan 8.380 nan 0.000 0.476 54 R N 1.661 122.058 120.500 -0.172 0.000 2.297 54 R HA 0.553 4.893 4.340 0.000 0.000 0.308 54 R C -0.325 176.033 176.300 0.098 0.000 1.029 54 R CA -0.623 55.461 56.100 -0.027 0.000 0.929 54 R CB 0.618 30.925 30.300 0.012 0.000 1.046 54 R HN 0.659 nan 8.270 nan 0.000 0.461 55 A N 2.438 125.357 122.820 0.165 0.000 2.406 55 A HA 0.125 4.445 4.320 0.000 0.000 0.243 55 A C 0.039 177.696 177.584 0.122 0.000 1.082 55 A CA -0.182 51.985 52.037 0.216 0.000 0.786 55 A CB 0.147 19.234 19.000 0.144 0.000 1.029 55 A HN 0.835 nan 8.150 nan 0.000 0.495 56 T N -0.450 114.167 114.554 0.105 0.000 2.871 56 T HA 0.416 4.766 4.350 0.000 0.000 0.296 56 T C 1.290 176.020 174.700 0.050 0.000 0.998 56 T CA 0.435 62.576 62.100 0.068 0.000 1.162 56 T CB 0.458 69.356 68.868 0.050 0.000 0.947 56 T HN 2.404 nan 8.240 nan 0.000 0.536 57 G N 2.570 111.399 108.800 0.048 0.000 2.225 57 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 57 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 57 G C 0.156 175.086 174.900 0.049 0.000 0.988 57 G CA -0.173 44.953 45.100 0.043 0.000 0.625 57 G HN 0.760 nan 8.290 nan 0.000 0.527 58 I N 2.746 123.345 120.570 0.049 0.000 2.452 58 I HA 0.275 4.445 4.170 0.000 0.000 0.287 58 I C -1.498 174.689 176.117 0.116 0.000 1.079 58 I CA -2.641 58.688 61.300 0.049 0.000 1.387 58 I CB 0.345 38.342 38.000 -0.005 0.000 1.404 58 I HN -0.071 nan 8.210 nan 0.000 0.522 59 P HA 0.085 nan 4.420 nan 0.000 0.268 59 P C 0.608 178.015 177.300 0.178 0.000 1.208 59 P CA -0.204 63.007 63.100 0.185 0.000 0.777 59 P CB 0.676 32.501 31.700 0.209 0.000 0.875 60 A N 3.243 126.112 122.820 0.082 0.000 2.024 60 A HA -0.238 4.082 4.320 0.000 0.000 0.220 60 A C 1.955 179.535 177.584 -0.006 0.000 1.164 60 A CA 1.638 53.697 52.037 0.038 0.000 0.643 60 A CB -0.943 18.064 19.000 0.010 0.000 0.806 60 A HN 0.700 nan 8.150 nan 0.000 0.451 61 R N -1.797 118.664 120.500 -0.065 0.000 2.237 61 R HA 0.032 4.372 4.340 0.000 0.000 0.219 61 R C -0.422 175.687 176.300 -0.319 0.000 1.080 61 R CA 0.465 56.430 56.100 -0.225 0.000 0.995 61 R CB -0.452 29.645 30.300 -0.339 0.000 0.875 61 R HN 0.366 nan 8.270 nan 0.000 0.462 62 F N 1.940 121.840 119.950 -0.085 0.000 2.404 62 F HA 0.315 4.842 4.527 0.000 0.000 0.345 62 F C 0.413 176.144 175.800 -0.114 0.000 1.110 62 F CA -0.233 57.696 58.000 -0.118 0.000 1.130 62 F CB 1.718 40.667 39.000 -0.084 0.000 1.129 62 F HN 0.118 nan 8.300 nan 0.000 0.500 63 S N 1.538 117.249 115.700 0.017 0.000 2.565 63 S HA 0.903 5.373 4.470 0.000 0.000 0.269 63 S C -0.862 173.682 174.600 -0.093 0.000 1.153 63 S CA -0.792 57.390 58.200 -0.029 0.000 0.835 63 S CB 1.645 64.821 63.200 -0.040 0.000 1.122 63 S HN 0.949 nan 8.310 nan 0.000 0.462 64 G N 0.162 108.930 108.800 -0.053 0.000 2.574 64 G HA2 0.794 4.754 3.960 0.000 0.000 0.299 64 G HA3 0.794 4.754 3.960 0.000 0.000 0.299 64 G C -0.737 174.194 174.900 0.051 0.000 1.298 64 G CA -0.315 44.770 45.100 -0.024 0.000 0.952 64 G HN 1.700 nan 8.290 nan 0.000 0.477 65 S N -1.218 114.553 115.700 0.117 0.000 2.671 65 S HA 0.956 5.426 4.470 0.000 0.000 0.277 65 S C -0.011 174.703 174.600 0.189 0.000 1.165 65 S CA 0.129 58.393 58.200 0.108 0.000 0.822 65 S CB 1.635 64.856 63.200 0.035 0.000 1.150 65 S HN 2.717 nan 8.310 nan 0.000 0.479 66 G N -0.036 108.808 108.800 0.074 0.000 2.570 66 G HA2 0.444 4.404 3.960 0.000 0.000 0.686 66 G HA3 0.444 4.404 3.960 0.000 0.000 0.686 66 G C -0.480 174.373 174.900 -0.078 0.000 1.257 66 G CA 0.053 45.107 45.100 -0.077 0.000 0.846 66 G HN 2.359 nan 8.290 nan 0.000 0.627 67 S N -0.821 114.667 115.700 -0.353 0.000 2.643 67 S HA 0.993 5.463 4.470 0.000 0.000 0.270 67 S C 1.221 175.600 174.600 -0.368 0.000 1.166 67 S CA 0.686 58.764 58.200 -0.204 0.000 0.815 67 S CB 1.291 64.437 63.200 -0.091 0.000 1.139 67 S HN 3.092 nan 8.310 nan 0.000 0.472 68 G N 1.356 110.080 108.800 -0.127 0.000 2.889 68 G HA2 -0.342 3.618 3.960 0.000 0.000 0.308 68 G HA3 -0.342 3.618 3.960 0.000 0.000 0.308 68 G C 0.836 175.703 174.900 -0.055 0.000 1.248 68 G CA 1.637 46.682 45.100 -0.093 0.000 0.982 68 G HN 2.294 nan 8.290 nan 0.000 0.571 69 T N -2.604 111.843 114.554 -0.178 0.000 3.043 69 T HA 0.494 4.844 4.350 0.000 0.000 0.272 69 T C -0.138 174.440 174.700 -0.202 0.000 0.990 69 T CA 1.074 63.134 62.100 -0.066 0.000 0.897 69 T CB 0.934 69.791 68.868 -0.018 0.000 1.111 69 T HN 0.521 nan 8.240 nan 0.000 0.529 70 D N 0.394 120.421 120.400 -0.620 0.000 2.593 70 D HA 0.640 5.280 4.640 0.000 0.000 0.251 70 D C -1.524 174.342 176.300 -0.724 0.000 1.140 70 D CA -0.589 53.139 54.000 -0.453 0.000 0.855 70 D CB 1.191 41.847 40.800 -0.239 0.000 1.267 70 D HN 0.213 nan 8.370 nan 0.000 0.532 71 F N 0.640 120.658 119.950 0.113 0.000 2.601 71 F HA 0.526 5.053 4.527 0.000 0.000 0.309 71 F C 0.076 176.064 175.800 0.313 0.000 1.089 71 F CA -0.663 57.466 58.000 0.214 0.000 0.940 71 F CB 2.683 41.824 39.000 0.235 0.000 1.273 71 F HN -0.049 nan 8.300 nan 0.000 0.450 72 T N 3.201 118.042 114.554 0.479 0.000 2.991 72 T HA 0.437 4.787 4.350 0.000 0.000 0.303 72 T C -1.616 173.003 174.700 -0.135 0.000 1.015 72 T CA -0.449 61.763 62.100 0.187 0.000 1.007 72 T CB 1.678 70.579 68.868 0.055 0.000 1.034 72 T HN 0.419 nan 8.240 nan 0.000 0.446 73 L N 3.813 124.628 121.223 -0.680 0.000 2.264 73 L HA 0.619 4.959 4.340 0.000 0.000 0.289 73 L C -0.251 176.314 176.870 -0.508 0.000 1.044 73 L CA 0.258 54.516 54.840 -0.970 0.000 0.807 73 L CB 0.803 41.807 42.059 -1.759 0.000 1.192 73 L HN 0.648 nan 8.230 nan 0.000 0.425 74 T N 6.521 120.866 114.554 -0.348 0.000 2.794 74 T HA 0.572 4.922 4.350 0.000 0.000 0.280 74 T C -0.017 174.511 174.700 -0.287 0.000 0.987 74 T CA -0.088 61.856 62.100 -0.261 0.000 0.993 74 T CB 0.825 69.586 68.868 -0.178 0.000 0.939 74 T HN 0.419 nan 8.240 nan 0.000 0.449 75 I N 2.500 122.871 120.570 -0.332 0.000 2.359 75 I HA 0.211 4.381 4.170 0.000 0.000 0.284 75 I C 1.470 177.389 176.117 -0.329 0.000 1.018 75 I CA -0.372 60.662 61.300 -0.442 0.000 1.173 75 I CB 1.458 39.121 38.000 -0.560 0.000 1.326 75 I HN 0.608 nan 8.210 nan 0.000 0.462 76 S N 3.023 118.548 115.700 -0.292 0.000 2.380 76 S HA -0.128 4.342 4.470 0.000 0.000 0.229 76 S C 0.649 175.144 174.600 -0.175 0.000 1.043 76 S CA 1.438 59.519 58.200 -0.198 0.000 1.038 76 S CB 0.015 63.116 63.200 -0.165 0.000 0.872 76 S HN 0.731 nan 8.310 nan 0.000 0.456 77 S N 0.248 115.822 115.700 -0.210 0.000 2.536 77 S HA 0.341 4.811 4.470 0.000 0.000 0.246 77 S C -0.830 173.653 174.600 -0.195 0.000 1.077 77 S CA -0.652 57.453 58.200 -0.158 0.000 1.091 77 S CB 0.988 64.121 63.200 -0.113 0.000 1.148 77 S HN 0.256 nan 8.310 nan 0.000 0.447 78 L N 3.155 124.260 121.223 -0.197 0.000 2.578 78 L HA 0.058 4.398 4.340 0.000 0.000 0.279 78 L C 0.790 177.575 176.870 -0.141 0.000 1.227 78 L CA 0.458 55.149 54.840 -0.248 0.000 0.900 78 L CB 0.218 42.105 42.059 -0.287 0.000 1.144 78 L HN 0.529 nan 8.230 nan 0.000 0.496 79 E N 4.739 124.853 120.200 -0.144 0.000 2.250 79 E HA 0.213 4.563 4.350 0.000 0.000 0.269 79 E C -1.633 175.002 176.600 0.059 0.000 1.018 79 E CA -1.917 54.468 56.400 -0.025 0.000 0.873 79 E CB 1.026 30.717 29.700 -0.015 0.000 1.134 79 E HN 0.285 nan 8.360 nan 0.000 0.403 80 P HA -0.215 nan 4.420 nan 0.000 0.217 80 P C 0.825 178.326 177.300 0.334 0.000 1.148 80 P CA 1.525 64.811 63.100 0.310 0.000 0.834 80 P CB 0.274 32.070 31.700 0.160 0.000 0.783 81 E N -1.601 118.708 120.200 0.183 0.000 2.444 81 E HA -0.006 4.344 4.350 0.000 0.000 0.191 81 E C 0.139 176.824 176.600 0.141 0.000 1.041 81 E CA 0.398 56.895 56.400 0.162 0.000 0.883 81 E CB -0.482 29.288 29.700 0.116 0.000 1.024 81 E HN 0.232 nan 8.360 nan 0.000 0.470 82 D N 0.507 120.932 120.400 0.041 0.000 2.339 82 D HA 0.101 4.741 4.640 0.000 0.000 0.217 82 D C -0.544 175.690 176.300 -0.110 0.000 1.050 82 D CA 0.005 53.999 54.000 -0.010 0.000 0.856 82 D CB -0.223 40.480 40.800 -0.162 0.000 0.922 82 D HN 0.135 nan 8.370 nan 0.000 0.518 83 F N 1.200 121.238 119.950 0.147 0.000 2.421 83 F HA 0.537 5.064 4.527 0.000 0.000 0.358 83 F C 0.895 176.742 175.800 0.078 0.000 1.115 83 F CA -0.365 57.711 58.000 0.127 0.000 1.160 83 F CB 0.984 40.033 39.000 0.082 0.000 1.123 83 F HN -0.141 nan 8.300 nan 0.000 0.508 84 A N 1.617 124.549 122.820 0.187 0.000 2.462 84 A HA 0.644 4.964 4.320 0.000 0.000 0.299 84 A C -1.918 175.599 177.584 -0.113 0.000 1.047 84 A CA -0.831 51.201 52.037 -0.010 0.000 0.581 84 A CB 0.211 19.123 19.000 -0.147 0.000 1.466 84 A HN 0.276 nan 8.150 nan 0.000 0.616 85 V N 0.418 120.182 119.914 -0.249 0.000 2.483 85 V HA 0.602 4.722 4.120 0.000 0.000 0.295 85 V C -1.236 174.564 176.094 -0.491 0.000 1.035 85 V CA -0.177 61.968 62.300 -0.257 0.000 0.896 85 V CB 1.087 32.805 31.823 -0.175 0.000 0.986 85 V HN 0.667 nan 8.190 nan 0.000 0.447 86 Y N 3.292 123.514 120.300 -0.130 0.000 2.364 86 Y HA 0.641 5.191 4.550 0.000 0.000 0.340 86 Y C -0.589 175.274 175.900 -0.061 0.000 0.975 86 Y CA -0.603 57.519 58.100 0.036 0.000 1.089 86 Y CB 1.750 40.310 38.460 0.166 0.000 1.192 86 Y HN 0.521 nan 8.280 nan 0.000 0.454 87 Y N 1.816 122.409 120.300 0.488 0.000 2.446 87 Y HA 0.525 5.075 4.550 0.000 0.000 0.345 87 Y C 0.204 176.309 175.900 0.341 0.000 0.984 87 Y CA -1.207 57.128 58.100 0.393 0.000 1.058 87 Y CB 1.439 40.102 38.460 0.338 0.000 1.220 87 Y HN 0.778 nan 8.280 nan 0.000 0.455 88 c N 1.228 119.950 118.600 0.204 0.000 2.351 88 c HA 0.843 5.413 4.570 0.000 0.000 0.359 88 c C -0.604 173.505 174.090 0.033 0.000 1.193 88 c CA -0.530 55.609 56.329 -0.316 0.000 2.270 88 c CB 0.635 42.605 42.510 -0.900 0.000 2.369 88 c HN 1.010 nan 8.230 nan 0.000 0.553 89 H N 0.828 119.736 119.070 -0.269 0.000 3.099 89 H HA 0.416 4.972 4.556 0.000 0.000 0.342 89 H C -1.334 173.843 175.328 -0.251 0.000 1.054 89 H CA 0.065 55.938 56.048 -0.291 0.000 1.328 89 H CB 1.162 30.797 29.762 -0.212 0.000 1.876 89 H HN 0.949 nan 8.280 nan 0.000 0.495 90 Q N 5.002 124.279 119.800 -0.872 0.000 2.325 90 Q HA 0.154 4.495 4.340 0.000 0.000 0.262 90 Q C -1.287 174.321 176.000 -0.653 0.000 0.968 90 Q CA -0.808 54.605 55.803 -0.650 0.000 0.877 90 Q CB 0.660 29.154 28.738 -0.407 0.000 1.253 90 Q HN 0.901 nan 8.270 nan 0.000 0.448 91 Y N 2.108 122.128 120.300 -0.467 0.000 2.716 91 Y HA 0.540 5.090 4.550 0.000 0.000 0.260 91 Y C 1.022 176.809 175.900 -0.189 0.000 1.141 91 Y CA -0.335 57.587 58.100 -0.297 0.000 1.168 91 Y CB 0.247 38.599 38.460 -0.181 0.000 1.189 91 Y HN 0.519 nan 8.280 nan 0.000 0.549 92 G N 0.123 108.734 108.800 -0.315 0.000 2.453 92 G HA2 0.163 4.123 3.960 0.000 0.000 0.215 92 G HA3 0.163 4.123 3.960 0.000 0.000 0.215 92 G C 0.189 174.991 174.900 -0.163 0.000 1.147 92 G CA 0.394 45.342 45.100 -0.254 0.000 0.802 92 G HN 0.284 nan 8.290 nan 0.000 0.535 93 S N -1.351 114.280 115.700 -0.116 0.000 2.549 93 S HA 0.554 5.024 4.470 0.000 0.000 0.280 93 S C -0.670 173.895 174.600 -0.058 0.000 1.109 93 S CA -0.452 57.704 58.200 -0.074 0.000 0.905 93 S CB 2.030 65.200 63.200 -0.051 0.000 1.081 93 S HN 0.099 nan 8.310 nan 0.000 0.477 94 T N 3.521 118.052 114.554 -0.038 0.000 2.889 94 T HA 0.559 4.909 4.350 0.000 0.000 0.291 94 T C -2.433 172.258 174.700 -0.015 0.000 0.995 94 T CA -1.389 60.698 62.100 -0.021 0.000 1.092 94 T CB 0.105 68.965 68.868 -0.013 0.000 0.954 94 T HN 0.307 nan 8.240 nan 0.000 0.506 95 P HA 0.341 nan 4.420 nan 0.000 0.285 95 P C -0.359 176.939 177.300 -0.003 0.000 1.259 95 P CA -0.637 62.466 63.100 0.006 0.000 0.794 95 P CB 0.369 32.081 31.700 0.018 0.000 0.940 96 L N 2.244 123.472 121.223 0.009 0.000 2.525 96 L HA 0.167 4.507 4.340 0.000 0.000 0.278 96 L C 0.926 177.795 176.870 -0.002 0.000 1.218 96 L CA 0.641 55.472 54.840 -0.015 0.000 0.878 96 L CB -0.424 41.681 42.059 0.076 0.000 1.127 96 L HN 0.594 nan 8.230 nan 0.000 0.492 97 T N -0.718 113.759 114.554 -0.129 0.000 2.896 97 T HA 0.726 5.076 4.350 0.000 0.000 0.297 97 T C -0.761 173.848 174.700 -0.152 0.000 1.108 97 T CA -0.765 61.320 62.100 -0.025 0.000 1.004 97 T CB 1.870 70.738 68.868 -0.000 0.000 1.159 97 T HN 0.184 nan 8.240 nan 0.000 0.499 98 F N -0.159 119.863 119.950 0.120 0.000 2.577 98 F HA 0.709 5.236 4.527 0.000 0.000 0.318 98 F C 1.060 176.923 175.800 0.106 0.000 1.065 98 F CA -0.750 57.332 58.000 0.136 0.000 0.929 98 F CB 1.955 40.987 39.000 0.053 0.000 1.237 98 F HN 1.039 nan 8.300 nan 0.000 0.468 99 G N 0.071 109.070 108.800 0.331 0.000 2.634 99 G HA2 0.379 4.339 3.960 0.000 0.000 0.255 99 G HA3 0.379 4.339 3.960 0.000 0.000 0.255 99 G C 0.919 176.035 174.900 0.360 0.000 1.205 99 G CA -0.169 45.093 45.100 0.270 0.000 0.884 99 G HN 0.958 nan 8.290 nan 0.000 0.549 100 G N -1.400 107.559 108.800 0.264 0.000 2.813 100 G HA2 0.493 4.453 3.960 0.000 0.000 0.209 100 G HA3 0.493 4.453 3.960 0.000 0.000 0.209 100 G C 0.933 175.994 174.900 0.268 0.000 1.150 100 G CA 0.897 46.152 45.100 0.259 0.000 0.785 100 G HN 1.950 nan 8.290 nan 0.000 0.535 101 G N -1.787 107.120 108.800 0.179 0.000 2.675 101 G HA2 0.170 4.130 3.960 0.000 0.000 0.686 101 G HA3 0.170 4.130 3.960 0.000 0.000 0.686 101 G C -0.672 174.213 174.900 -0.025 0.000 1.215 101 G CA -0.371 44.642 45.100 -0.145 0.000 0.777 101 G HN 0.556 nan 8.290 nan 0.000 0.638 102 T N 1.389 115.930 114.554 -0.022 0.000 2.879 102 T HA 0.788 5.138 4.350 0.000 0.000 0.290 102 T C 0.357 175.119 174.700 0.103 0.000 0.993 102 T CA 0.292 62.443 62.100 0.085 0.000 0.975 102 T CB 1.478 70.441 68.868 0.158 0.000 0.981 102 T HN 1.367 nan 8.240 nan 0.000 0.439 103 K N 1.443 121.905 120.400 0.105 0.000 2.240 103 K HA 0.833 5.153 4.320 0.000 0.000 0.271 103 K C 0.001 176.720 176.600 0.197 0.000 1.018 103 K CA -0.751 55.616 56.287 0.133 0.000 0.874 103 K CB 0.987 33.551 32.500 0.106 0.000 1.098 103 K HN 0.897 nan 8.250 nan 0.000 0.458 104 A N 3.265 126.244 122.820 0.266 0.000 2.279 104 A HA 0.520 4.840 4.320 0.000 0.000 0.306 104 A C 0.226 178.067 177.584 0.428 0.000 1.300 104 A CA -0.241 51.985 52.037 0.315 0.000 0.925 104 A CB -0.371 18.806 19.000 0.295 0.000 1.152 104 A HN 0.911 nan 8.150 nan 0.000 0.544 105 E N 2.266 122.691 120.200 0.375 0.000 2.281 105 E HA 0.703 5.053 4.350 0.000 0.000 0.257 105 E C -1.102 175.616 176.600 0.195 0.000 0.971 105 E CA -0.875 55.706 56.400 0.302 0.000 0.839 105 E CB 1.053 30.911 29.700 0.263 0.000 1.238 105 E HN 0.422 nan 8.360 nan 0.000 0.412 106 I N 1.562 122.055 120.570 -0.129 0.000 2.325 106 I HA 0.193 4.363 4.170 0.000 0.000 0.291 106 I C 0.480 176.515 176.117 -0.137 0.000 1.019 106 I CA -0.487 60.583 61.300 -0.385 0.000 1.302 106 I CB 0.995 38.584 38.000 -0.684 0.000 1.401 106 I HN 0.452 nan 8.210 nan 0.000 0.485 107 K N 6.516 126.884 120.400 -0.054 0.000 2.219 107 K HA 0.505 4.825 4.320 0.000 0.000 0.258 107 K C -0.258 176.187 176.600 -0.259 0.000 1.008 107 K CA -0.237 56.036 56.287 -0.024 0.000 0.928 107 K CB 0.729 33.268 32.500 0.065 0.000 0.983 107 K HN 0.747 nan 8.250 nan 0.000 0.484 108 R N -0.981 119.283 120.500 -0.393 0.000 2.789 108 R HA 0.159 4.499 4.340 0.000 0.000 0.279 108 R C -1.173 174.979 176.300 -0.247 0.000 1.010 108 R CA -0.807 55.053 56.100 -0.399 0.000 0.855 108 R CB -0.170 29.790 30.300 -0.566 0.000 1.312 108 R HN 0.621 nan 8.270 nan 0.000 0.479 109 T N -1.067 113.411 114.554 -0.128 0.000 2.813 109 T HA 0.418 4.768 4.350 0.000 0.000 0.297 109 T C 0.388 175.168 174.700 0.133 0.000 1.036 109 T CA -0.718 61.394 62.100 0.019 0.000 1.044 109 T CB 0.869 69.745 68.868 0.014 0.000 0.993 109 T HN 0.395 nan 8.240 nan 0.000 0.535 110 V N 1.775 121.808 119.914 0.198 0.000 2.585 110 V HA 0.489 4.609 4.120 0.000 0.000 0.296 110 V C 0.698 176.925 176.094 0.222 0.000 1.035 110 V CA 0.040 62.506 62.300 0.278 0.000 1.084 110 V CB 0.034 31.983 31.823 0.210 0.000 0.953 110 V HN 1.237 nan 8.190 nan 0.000 0.483 111 A N 4.718 127.707 122.820 0.282 0.000 2.359 111 A HA 0.842 5.162 4.320 0.000 0.000 0.303 111 A C -0.048 177.593 177.584 0.095 0.000 1.066 111 A CA -0.261 51.880 52.037 0.173 0.000 0.730 111 A CB 1.334 20.424 19.000 0.149 0.000 1.211 111 A HN 1.250 nan 8.150 nan 0.000 0.439 112 A N 3.999 126.831 122.820 0.020 0.000 2.407 112 A HA 0.707 5.027 4.320 0.000 0.000 0.248 112 A C -2.233 175.278 177.584 -0.121 0.000 1.082 112 A CA -1.190 50.779 52.037 -0.113 0.000 0.785 112 A CB -0.303 18.676 19.000 -0.036 0.000 1.020 112 A HN 0.603 nan 8.150 nan 0.000 0.489 113 P HA 0.225 nan 4.420 nan 0.000 0.277 113 P C -0.459 176.784 177.300 -0.095 0.000 1.240 113 P CA -0.267 62.781 63.100 -0.087 0.000 0.798 113 P CB 1.073 32.601 31.700 -0.286 0.000 0.979 114 S N 0.808 116.487 115.700 -0.036 0.000 2.452 114 S HA 0.308 4.778 4.470 0.000 0.000 0.284 114 S C -0.017 174.362 174.600 -0.367 0.000 1.171 114 S CA -0.500 57.586 58.200 -0.191 0.000 1.064 114 S CB 0.110 63.283 63.200 -0.046 0.000 0.967 114 S HN 0.162 nan 8.310 nan 0.000 0.484 115 V N 5.748 125.325 119.914 -0.561 0.000 2.394 115 V HA 0.570 4.690 4.120 0.000 0.000 0.282 115 V C -0.773 174.883 176.094 -0.730 0.000 1.031 115 V CA -0.470 61.552 62.300 -0.463 0.000 0.881 115 V CB 0.476 32.132 31.823 -0.278 0.000 0.982 115 V HN 0.734 nan 8.190 nan 0.000 0.451 116 F N 4.414 124.350 119.950 -0.024 0.000 2.577 116 F HA 0.702 5.229 4.527 0.000 0.000 0.318 116 F C -0.207 175.517 175.800 -0.128 0.000 1.065 116 F CA -0.755 57.177 58.000 -0.114 0.000 0.929 116 F CB 2.028 40.951 39.000 -0.129 0.000 1.237 116 F HN 0.302 nan 8.300 nan 0.000 0.468 117 I N 1.903 122.421 120.570 -0.088 0.000 2.608 117 I HA 0.571 4.741 4.170 0.000 0.000 0.295 117 I C -1.805 174.166 176.117 -0.243 0.000 1.049 117 I CA -0.741 60.574 61.300 0.025 0.000 1.063 117 I CB 1.690 39.819 38.000 0.215 0.000 1.248 117 I HN 0.467 nan 8.210 nan 0.000 0.424 118 F N 7.131 127.234 119.950 0.255 0.000 2.507 118 F HA 0.532 5.059 4.527 0.000 0.000 0.328 118 F C -2.275 173.520 175.800 -0.008 0.000 1.136 118 F CA -2.170 55.880 58.000 0.083 0.000 0.930 118 F CB 1.301 40.338 39.000 0.061 0.000 1.166 118 F HN 0.232 nan 8.300 nan 0.000 0.436 119 P HA 0.135 nan 4.420 nan 0.000 0.272 119 P C -2.498 174.694 177.300 -0.181 0.000 1.230 119 P CA -1.028 61.737 63.100 -0.558 0.000 0.788 119 P CB -0.075 31.041 31.700 -0.973 0.000 0.949 120 P HA 0.064 nan 4.420 nan 0.000 0.275 120 P C -0.287 176.913 177.300 -0.166 0.000 1.227 120 P CA -0.112 62.862 63.100 -0.211 0.000 0.781 120 P CB 0.462 31.924 31.700 -0.396 0.000 0.906 121 S N 1.225 116.854 115.700 -0.118 0.000 2.585 121 S HA 0.060 4.530 4.470 0.000 0.000 0.273 121 S C 0.901 175.458 174.600 -0.071 0.000 1.339 121 S CA -0.194 57.957 58.200 -0.081 0.000 1.028 121 S CB 0.244 63.405 63.200 -0.064 0.000 0.906 121 S HN 0.317 nan 8.310 nan 0.000 0.528 122 D N 0.904 121.278 120.400 -0.042 0.000 2.158 122 D HA -0.138 4.502 4.640 0.000 0.000 0.197 122 D C 1.730 178.014 176.300 -0.028 0.000 0.995 122 D CA 1.539 55.525 54.000 -0.023 0.000 0.846 122 D CB -0.246 40.547 40.800 -0.010 0.000 0.941 122 D HN 0.856 nan 8.370 nan 0.000 0.456 123 E N 0.327 120.507 120.200 -0.034 0.000 2.072 123 E HA -0.203 4.147 4.350 0.000 0.000 0.191 123 E C 1.965 178.541 176.600 -0.039 0.000 0.985 123 E CA 0.777 57.158 56.400 -0.032 0.000 0.801 123 E CB 0.040 29.721 29.700 -0.032 0.000 0.750 123 E HN 0.297 nan 8.360 nan 0.000 0.452 124 Q N 0.368 120.134 119.800 -0.056 0.000 2.167 124 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 124 Q C 2.378 178.337 176.000 -0.067 0.000 0.970 124 Q CA 0.714 56.477 55.803 -0.067 0.000 0.855 124 Q CB -0.001 28.683 28.738 -0.090 0.000 0.911 124 Q HN 0.359 nan 8.270 nan 0.000 0.438 125 L N 0.639 121.821 121.223 -0.068 0.000 2.187 125 L HA -0.224 4.116 4.340 0.000 0.000 0.213 125 L C 2.905 179.763 176.870 -0.020 0.000 1.100 125 L CA 1.633 56.443 54.840 -0.049 0.000 0.765 125 L CB -0.825 41.222 42.059 -0.021 0.000 0.904 125 L HN 0.271 nan 8.230 nan 0.000 0.437 126 K N 0.132 120.521 120.400 -0.018 0.000 2.097 126 K HA -0.162 4.158 4.320 0.000 0.000 0.206 126 K C 2.049 178.641 176.600 -0.012 0.000 1.049 126 K CA 1.764 58.045 56.287 -0.010 0.000 0.933 126 K CB -1.239 31.254 32.500 -0.011 0.000 0.717 126 K HN 0.453 nan 8.250 nan 0.000 0.442 127 S N -0.693 114.994 115.700 -0.021 0.000 2.440 127 S HA 0.160 4.630 4.470 0.000 0.000 0.238 127 S C 1.795 176.385 174.600 -0.016 0.000 1.010 127 S CA 0.775 58.962 58.200 -0.021 0.000 0.972 127 S CB -0.450 62.732 63.200 -0.031 0.000 0.774 127 S HN 1.612 nan 8.310 nan 0.000 0.501 128 G N 0.768 109.560 108.800 -0.013 0.000 2.149 128 G HA2 -0.206 3.754 3.960 0.000 0.000 0.235 128 G HA3 -0.206 3.754 3.960 0.000 0.000 0.235 128 G C 0.012 174.905 174.900 -0.011 0.000 1.018 128 G CA 0.276 45.374 45.100 -0.004 0.000 0.728 128 G HN 0.561 nan 8.290 nan 0.000 0.508 129 T N -0.583 113.951 114.554 -0.034 0.000 2.916 129 T HA 0.774 5.124 4.350 0.000 0.000 0.305 129 T C -0.347 174.288 174.700 -0.109 0.000 1.119 129 T CA 0.267 62.336 62.100 -0.051 0.000 1.008 129 T CB 2.098 70.939 68.868 -0.044 0.000 1.129 129 T HN 1.568 nan 8.240 nan 0.000 0.480 130 A N 1.809 124.538 122.820 -0.151 0.000 2.319 130 A HA 0.758 5.078 4.320 0.000 0.000 0.310 130 A C -0.245 177.198 177.584 -0.235 0.000 1.152 130 A CA -0.692 51.169 52.037 -0.294 0.000 0.783 130 A CB 0.957 19.593 19.000 -0.607 0.000 1.184 130 A HN 0.659 nan 8.150 nan 0.000 0.474 131 S N 1.091 116.668 115.700 -0.206 0.000 2.442 131 S HA 0.572 5.043 4.470 0.000 0.000 0.297 131 S C -0.179 174.339 174.600 -0.136 0.000 1.131 131 S CA -0.503 57.608 58.200 -0.150 0.000 1.092 131 S CB 1.314 64.458 63.200 -0.094 0.000 0.998 131 S HN 0.599 nan 8.310 nan 0.000 0.478 132 V N 3.472 123.309 119.914 -0.128 0.000 2.513 132 V HA 0.608 4.728 4.120 0.000 0.000 0.299 132 V C -0.152 176.039 176.094 0.162 0.000 1.035 132 V CA -0.745 61.569 62.300 0.022 0.000 0.889 132 V CB 1.679 33.498 31.823 -0.008 0.000 0.988 132 V HN 0.633 nan 8.190 nan 0.000 0.440 133 V N 4.911 125.069 119.914 0.406 0.000 2.680 133 V HA 0.678 4.798 4.120 0.000 0.000 0.309 133 V C -0.695 175.806 176.094 0.678 0.000 1.052 133 V CA -0.325 62.275 62.300 0.500 0.000 0.908 133 V CB 1.777 33.770 31.823 0.284 0.000 1.001 133 V HN 1.109 nan 8.190 nan 0.000 0.431 134 c N 7.614 126.556 118.600 0.571 0.000 2.408 134 c HA 0.802 5.372 4.570 0.000 0.000 0.321 134 c C -0.848 173.414 174.090 0.285 0.000 1.245 134 c CA -0.779 55.740 56.329 0.317 0.000 1.523 134 c CB 0.594 43.053 42.510 -0.085 0.000 2.178 134 c HN 0.999 nan 8.230 nan 0.000 0.488 135 L N 6.459 127.878 121.223 0.327 0.000 2.322 135 L HA 0.812 5.152 4.340 0.000 0.000 0.281 135 L C -1.375 175.651 176.870 0.259 0.000 1.014 135 L CA -0.178 54.869 54.840 0.345 0.000 0.815 135 L CB 1.506 43.867 42.059 0.505 0.000 1.247 135 L HN 0.601 nan 8.230 nan 0.000 0.421 136 L N 5.004 126.361 121.223 0.223 0.000 2.324 136 L HA 0.509 4.849 4.340 0.000 0.000 0.274 136 L C -0.430 176.674 176.870 0.390 0.000 1.012 136 L CA -0.167 54.779 54.840 0.176 0.000 0.859 136 L CB 0.843 42.866 42.059 -0.061 0.000 1.224 136 L HN 0.589 nan 8.230 nan 0.000 0.429 137 N N 2.263 121.178 118.700 0.359 0.000 2.438 137 N HA 0.378 5.118 4.740 0.000 0.000 0.282 137 N C -0.491 175.194 175.510 0.292 0.000 1.037 137 N CA -0.225 53.028 53.050 0.339 0.000 0.942 137 N CB 0.557 39.261 38.487 0.361 0.000 1.136 137 N HN 0.430 nan 8.380 nan 0.000 0.481 138 N N 1.253 120.064 118.700 0.185 0.000 2.699 138 N HA -0.205 4.535 4.740 0.000 0.000 0.257 138 N C -1.585 173.999 175.510 0.123 0.000 1.077 138 N CA 0.916 54.012 53.050 0.076 0.000 0.702 138 N CB -1.530 37.000 38.487 0.071 0.000 0.886 138 N HN 0.463 nan 8.380 nan 0.000 0.549 139 F N -1.735 118.267 119.950 0.087 0.000 2.598 139 F HA 0.861 5.388 4.527 0.000 0.000 0.327 139 F C -0.393 175.570 175.800 0.271 0.000 1.057 139 F CA -1.427 56.600 58.000 0.044 0.000 0.957 139 F CB 1.448 40.331 39.000 -0.195 0.000 1.278 139 F HN 0.042 nan 8.300 nan 0.000 0.484 140 Y N 1.948 122.446 120.300 0.331 0.000 2.480 140 Y HA 0.528 5.078 4.550 0.000 0.000 0.329 140 Y C -2.983 173.188 175.900 0.451 0.000 1.127 140 Y CA -2.106 56.204 58.100 0.351 0.000 1.037 140 Y CB 2.475 41.033 38.460 0.163 0.000 1.320 140 Y HN 0.532 nan 8.280 nan 0.000 0.446 141 P HA 0.281 nan 4.420 nan 0.000 0.293 141 P C 0.035 177.294 177.300 -0.068 0.000 1.304 141 P CA -0.224 62.394 63.100 -0.803 0.000 0.767 141 P CB 1.200 32.438 31.700 -0.770 0.000 1.247 142 R N -0.548 119.815 120.500 -0.228 0.000 2.148 142 R HA -0.075 4.266 4.340 0.000 0.000 0.227 142 R C 0.070 176.410 176.300 0.067 0.000 1.103 142 R CA 0.958 56.926 56.100 -0.219 0.000 0.983 142 R CB -0.321 29.483 30.300 -0.827 0.000 0.874 142 R HN 0.441 nan 8.270 nan 0.000 0.451 143 E N 0.317 120.490 120.200 -0.046 0.000 2.415 143 E HA 0.234 4.584 4.350 0.000 0.000 0.263 143 E C -0.973 175.597 176.600 -0.050 0.000 0.995 143 E CA 0.659 57.025 56.400 -0.057 0.000 0.915 143 E CB 1.381 31.016 29.700 -0.109 0.000 0.951 143 E HN 0.396 nan 8.360 nan 0.000 0.449 144 A N 3.295 126.088 122.820 -0.045 0.000 2.605 144 A HA 0.600 4.921 4.320 0.000 0.000 0.294 144 A C -1.221 176.314 177.584 -0.082 0.000 1.062 144 A CA -0.852 51.132 52.037 -0.090 0.000 0.682 144 A CB 1.536 20.415 19.000 -0.202 0.000 1.278 144 A HN 0.389 nan 8.150 nan 0.000 0.410 145 K N 1.382 121.724 120.400 -0.096 0.000 2.426 145 K HA 0.679 4.999 4.320 0.000 0.000 0.254 145 K C -1.743 174.795 176.600 -0.104 0.000 0.936 145 K CA -0.427 55.813 56.287 -0.078 0.000 0.801 145 K CB 1.943 34.402 32.500 -0.068 0.000 1.139 145 K HN 0.533 nan 8.250 nan 0.000 0.424 146 V N 4.341 124.197 119.914 -0.096 0.000 2.487 146 V HA 0.361 4.481 4.120 0.000 0.000 0.298 146 V C -0.757 175.256 176.094 -0.134 0.000 1.028 146 V CA -0.892 61.314 62.300 -0.157 0.000 0.860 146 V CB 1.736 33.452 31.823 -0.178 0.000 0.991 146 V HN 0.714 nan 8.190 nan 0.000 0.427 147 Q N 2.952 122.647 119.800 -0.175 0.000 2.340 147 Q HA 0.409 4.749 4.340 0.000 0.000 0.268 147 Q C -1.453 174.463 176.000 -0.141 0.000 1.031 147 Q CA -0.352 55.397 55.803 -0.091 0.000 0.804 147 Q CB 2.883 31.591 28.738 -0.050 0.000 1.286 147 Q HN 0.741 nan 8.270 nan 0.000 0.448 148 W N 2.064 123.363 121.300 -0.001 0.000 2.376 148 W HA 0.392 5.052 4.660 0.000 0.000 0.322 148 W C 0.258 176.757 176.519 -0.033 0.000 1.160 148 W CA -0.330 57.015 57.345 0.000 0.000 1.218 148 W CB 1.220 30.697 29.460 0.029 0.000 1.205 148 W HN 0.200 nan 8.180 nan 0.000 0.559 149 K N 2.323 122.852 120.400 0.215 0.000 2.507 149 K HA 0.542 4.862 4.320 0.000 0.000 0.251 149 K C -1.563 175.007 176.600 -0.049 0.000 0.943 149 K CA -0.956 55.358 56.287 0.047 0.000 0.794 149 K CB 2.472 34.965 32.500 -0.012 0.000 1.188 149 K HN 0.129 nan 8.250 nan 0.000 0.428 150 V N 3.069 122.880 119.914 -0.172 0.000 2.407 150 V HA 0.115 4.235 4.120 0.000 0.000 0.291 150 V C -0.399 175.447 176.094 -0.414 0.000 1.018 150 V CA -0.607 61.446 62.300 -0.413 0.000 0.842 150 V CB 1.300 32.811 31.823 -0.519 0.000 0.996 150 V HN 0.859 nan 8.190 nan 0.000 0.426 151 D N 4.651 124.829 120.400 -0.371 0.000 2.737 151 D HA -0.210 4.430 4.640 0.000 0.000 0.233 151 D C 0.952 177.163 176.300 -0.149 0.000 1.155 151 D CA 1.378 55.247 54.000 -0.218 0.000 0.667 151 D CB -0.831 39.876 40.800 -0.154 0.000 1.060 151 D HN 0.855 nan 8.370 nan 0.000 0.427 152 N N -3.583 115.034 118.700 -0.137 0.000 2.980 152 N HA -0.200 4.540 4.740 0.000 0.000 0.219 152 N C 0.226 175.685 175.510 -0.085 0.000 0.883 152 N CA 1.304 54.299 53.050 -0.092 0.000 1.018 152 N CB -1.406 37.041 38.487 -0.067 0.000 1.041 152 N HN 0.557 nan 8.380 nan 0.000 0.592 153 A N 1.050 123.801 122.820 -0.116 0.000 2.347 153 A HA 0.516 4.836 4.320 0.000 0.000 0.287 153 A C 0.516 178.061 177.584 -0.066 0.000 1.199 153 A CA -0.356 51.625 52.037 -0.095 0.000 0.851 153 A CB 0.331 19.255 19.000 -0.127 0.000 1.118 153 A HN 0.282 nan 8.150 nan 0.000 0.525 154 L N 2.725 123.929 121.223 -0.032 0.000 2.499 154 L HA 0.136 4.476 4.340 0.000 0.000 0.273 154 L C 0.242 177.120 176.870 0.014 0.000 1.195 154 L CA 0.785 55.626 54.840 0.001 0.000 0.882 154 L CB 0.307 42.368 42.059 0.003 0.000 1.133 154 L HN 0.694 nan 8.230 nan 0.000 0.483 155 Q N 3.023 122.858 119.800 0.057 0.000 2.221 155 Q HA 0.553 4.893 4.340 0.000 0.000 0.242 155 Q C -0.733 175.307 176.000 0.066 0.000 0.940 155 Q CA -0.374 55.464 55.803 0.058 0.000 0.896 155 Q CB 1.698 30.492 28.738 0.094 0.000 1.226 155 Q HN 0.705 nan 8.270 nan 0.000 0.463 156 S N -1.381 114.347 115.700 0.046 0.000 2.584 156 S HA 0.496 4.966 4.470 0.000 0.000 0.280 156 S C 0.096 174.715 174.600 0.032 0.000 1.162 156 S CA 0.469 58.696 58.200 0.044 0.000 0.951 156 S CB 0.572 63.791 63.200 0.031 0.000 1.108 156 S HN 0.884 nan 8.310 nan 0.000 0.464 157 G N 4.230 113.052 108.800 0.037 0.000 2.176 157 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 157 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 157 G C 0.180 175.091 174.900 0.018 0.000 0.979 157 G CA 0.564 45.680 45.100 0.027 0.000 0.641 157 G HN 1.196 nan 8.290 nan 0.000 0.530 158 N N -0.680 118.027 118.700 0.011 0.000 2.235 158 N HA 0.415 5.155 4.740 0.000 0.000 0.231 158 N C 0.364 175.849 175.510 -0.041 0.000 1.177 158 N CA 0.311 53.351 53.050 -0.016 0.000 0.874 158 N CB 0.783 39.253 38.487 -0.028 0.000 1.097 158 N HN 0.642 nan 8.380 nan 0.000 0.518 159 S N -0.417 115.285 115.700 0.003 0.000 2.632 159 S HA 0.483 4.953 4.470 0.000 0.000 0.289 159 S C -1.171 173.475 174.600 0.077 0.000 1.115 159 S CA -0.681 57.533 58.200 0.023 0.000 0.889 159 S CB 2.546 65.803 63.200 0.094 0.000 1.116 159 S HN 0.192 nan 8.310 nan 0.000 0.486 160 Q N 0.108 119.969 119.800 0.102 0.000 2.345 160 Q HA 0.467 4.807 4.340 0.000 0.000 0.275 160 Q C -1.484 174.593 176.000 0.128 0.000 1.063 160 Q CA -0.587 55.275 55.803 0.098 0.000 0.819 160 Q CB 2.789 31.565 28.738 0.063 0.000 1.356 160 Q HN 0.769 nan 8.270 nan 0.000 0.418 161 E N 0.591 120.858 120.200 0.112 0.000 2.221 161 E HA 0.634 4.984 4.350 0.000 0.000 0.268 161 E C -1.203 175.454 176.600 0.095 0.000 0.933 161 E CA -0.576 55.894 56.400 0.115 0.000 0.809 161 E CB 2.316 32.080 29.700 0.106 0.000 1.190 161 E HN 0.326 nan 8.360 nan 0.000 0.406 162 S N 1.344 117.106 115.700 0.104 0.000 2.536 162 S HA 0.529 4.999 4.470 0.000 0.000 0.271 162 S C -1.834 172.833 174.600 0.111 0.000 1.134 162 S CA -0.690 57.565 58.200 0.092 0.000 0.897 162 S CB 1.766 65.015 63.200 0.080 0.000 1.094 162 S HN 0.272 nan 8.310 nan 0.000 0.473 163 V N 4.536 124.513 119.914 0.105 0.000 2.733 163 V HA 0.731 4.851 4.120 0.000 0.000 0.306 163 V C 0.063 176.234 176.094 0.128 0.000 1.084 163 V CA -0.085 62.293 62.300 0.131 0.000 0.905 163 V CB 1.824 33.726 31.823 0.133 0.000 1.010 163 V HN 1.181 nan 8.190 nan 0.000 0.424 164 T N 3.507 118.144 114.554 0.139 0.000 2.900 164 T HA 0.365 4.715 4.350 0.000 0.000 0.307 164 T C 0.161 174.965 174.700 0.172 0.000 1.065 164 T CA -0.418 61.752 62.100 0.117 0.000 1.105 164 T CB 0.602 69.514 68.868 0.073 0.000 0.979 164 T HN 0.749 nan 8.240 nan 0.000 0.544 165 E N 1.009 121.276 120.200 0.110 0.000 2.410 165 E HA 0.061 4.411 4.350 0.000 0.000 0.255 165 E C 0.255 176.825 176.600 -0.050 0.000 1.194 165 E CA -0.324 56.140 56.400 0.106 0.000 0.955 165 E CB 0.343 30.081 29.700 0.063 0.000 0.988 165 E HN 0.779 nan 8.360 nan 0.000 0.461 166 Q N 1.266 120.961 119.800 -0.174 0.000 2.255 166 Q HA -0.058 4.283 4.340 0.000 0.000 0.280 166 Q C -0.621 175.216 176.000 -0.270 0.000 1.068 166 Q CA 0.154 55.677 55.803 -0.466 0.000 0.911 166 Q CB 0.319 28.820 28.738 -0.395 0.000 1.157 166 Q HN 0.284 nan 8.270 nan 0.000 0.380 167 D N 1.474 121.705 120.400 -0.281 0.000 2.525 167 D HA -0.093 4.547 4.640 0.000 0.000 0.235 167 D C 0.954 177.161 176.300 -0.154 0.000 1.137 167 D CA 0.853 54.748 54.000 -0.174 0.000 0.868 167 D CB 0.886 41.590 40.800 -0.159 0.000 1.180 167 D HN 0.622 nan 8.370 nan 0.000 0.465 168 S N 2.401 118.038 115.700 -0.105 0.000 2.355 168 S HA -0.211 4.259 4.470 0.000 0.000 0.222 168 S C 2.110 176.654 174.600 -0.093 0.000 1.031 168 S CA 1.376 59.523 58.200 -0.089 0.000 0.993 168 S CB -0.585 62.582 63.200 -0.054 0.000 0.859 168 S HN 0.550 nan 8.310 nan 0.000 0.453 169 K N 1.027 121.377 120.400 -0.083 0.000 2.067 169 K HA 0.119 4.439 4.320 0.000 0.000 0.203 169 K C 1.851 178.390 176.600 -0.100 0.000 1.048 169 K CA 1.355 57.595 56.287 -0.078 0.000 0.954 169 K CB -1.397 31.069 32.500 -0.056 0.000 0.737 169 K HN 0.444 nan 8.250 nan 0.000 0.444 170 D N -0.780 119.553 120.400 -0.111 0.000 2.183 170 D HA 0.039 4.680 4.640 0.000 0.000 0.205 170 D C 0.170 176.364 176.300 -0.178 0.000 0.962 170 D CA 1.430 55.358 54.000 -0.121 0.000 0.849 170 D CB 0.309 41.047 40.800 -0.103 0.000 0.978 170 D HN 0.295 nan 8.370 nan 0.000 0.488 171 S N -1.297 114.269 115.700 -0.223 0.000 3.361 171 S HA -0.159 4.311 4.470 0.000 0.000 0.288 171 S C 0.496 174.895 174.600 -0.334 0.000 1.269 171 S CA 0.870 58.885 58.200 -0.307 0.000 0.976 171 S CB -2.173 60.822 63.200 -0.342 0.000 1.162 171 S HN 0.588 nan 8.310 nan 0.000 0.643 172 T N -1.135 113.250 114.554 -0.282 0.000 2.912 172 T HA 0.752 5.102 4.350 0.000 0.000 0.280 172 T C -0.260 174.161 174.700 -0.465 0.000 0.989 172 T CA -0.577 61.382 62.100 -0.235 0.000 0.995 172 T CB 1.050 69.848 68.868 -0.117 0.000 1.077 172 T HN 0.175 nan 8.240 nan 0.000 0.531 173 Y N -0.508 119.559 120.300 -0.388 0.000 2.528 173 Y HA 0.625 5.176 4.550 0.000 0.000 0.335 173 Y C 0.581 176.093 175.900 -0.648 0.000 1.093 173 Y CA -0.799 56.980 58.100 -0.535 0.000 1.134 173 Y CB 2.440 40.491 38.460 -0.681 0.000 1.253 173 Y HN 0.708 nan 8.280 nan 0.000 0.478 174 S N 2.231 117.884 115.700 -0.078 0.000 2.536 174 S HA 0.676 5.146 4.470 0.000 0.000 0.287 174 S C -1.607 173.168 174.600 0.292 0.000 1.101 174 S CA -0.741 57.547 58.200 0.147 0.000 0.950 174 S CB 1.507 64.786 63.200 0.131 0.000 1.056 174 S HN 0.567 nan 8.310 nan 0.000 0.481 175 L N 2.641 124.134 121.223 0.451 0.000 2.388 175 L HA 0.859 5.200 4.340 0.000 0.000 0.264 175 L C -0.775 176.239 176.870 0.240 0.000 0.998 175 L CA -0.256 54.778 54.840 0.324 0.000 0.817 175 L CB 2.008 44.283 42.059 0.360 0.000 1.338 175 L HN 0.769 nan 8.230 nan 0.000 0.414 176 S N 1.973 117.788 115.700 0.191 0.000 2.542 176 S HA 0.749 5.219 4.470 0.000 0.000 0.293 176 S C -0.867 173.847 174.600 0.189 0.000 1.089 176 S CA -0.616 57.697 58.200 0.188 0.000 0.961 176 S CB 1.871 65.171 63.200 0.167 0.000 1.062 176 S HN 0.695 nan 8.310 nan 0.000 0.483 177 S N 0.921 116.768 115.700 0.245 0.000 2.536 177 S HA 0.798 5.268 4.470 0.000 0.000 0.298 177 S C -1.077 173.777 174.600 0.424 0.000 1.083 177 S CA -0.417 57.980 58.200 0.329 0.000 0.995 177 S CB 1.435 64.864 63.200 0.381 0.000 1.058 177 S HN 0.862 nan 8.310 nan 0.000 0.488 178 T N 4.075 118.815 114.554 0.311 0.000 2.879 178 T HA 0.459 4.809 4.350 0.000 0.000 0.290 178 T C -1.176 173.498 174.700 -0.044 0.000 0.993 178 T CA -0.417 61.782 62.100 0.165 0.000 0.975 178 T CB 1.208 70.127 68.868 0.085 0.000 0.981 178 T HN 0.511 nan 8.240 nan 0.000 0.439 179 L N 3.450 124.458 121.223 -0.357 0.000 2.272 179 L HA 0.615 4.955 4.340 0.000 0.000 0.289 179 L C -0.227 176.463 176.870 -0.300 0.000 1.032 179 L CA 0.236 54.730 54.840 -0.577 0.000 0.810 179 L CB 1.158 42.462 42.059 -1.259 0.000 1.205 179 L HN 0.610 nan 8.230 nan 0.000 0.422 180 T N 6.403 120.847 114.554 -0.184 0.000 2.797 180 T HA 0.696 5.046 4.350 0.000 0.000 0.279 180 T C -0.546 174.109 174.700 -0.076 0.000 0.991 180 T CA -0.320 61.712 62.100 -0.112 0.000 0.979 180 T CB 0.805 69.631 68.868 -0.069 0.000 0.943 180 T HN 0.438 nan 8.240 nan 0.000 0.444 181 L N 1.907 123.099 121.223 -0.052 0.000 2.424 181 L HA 0.566 4.906 4.340 0.000 0.000 0.258 181 L C 0.481 177.360 176.870 0.016 0.000 0.995 181 L CA -1.200 53.648 54.840 0.013 0.000 0.821 181 L CB 2.407 44.522 42.059 0.093 0.000 1.383 181 L HN 0.708 nan 8.230 nan 0.000 0.410 182 S N 0.254 115.982 115.700 0.047 0.000 2.584 182 S HA 0.121 4.591 4.470 0.000 0.000 0.270 182 S C 0.866 175.516 174.600 0.084 0.000 1.346 182 S CA -0.232 57.996 58.200 0.046 0.000 1.018 182 S CB 1.278 64.506 63.200 0.048 0.000 0.899 182 S HN 0.776 nan 8.310 nan 0.000 0.542 183 K N 1.276 121.716 120.400 0.065 0.000 2.032 183 K HA -0.158 4.162 4.320 0.000 0.000 0.209 183 K C 2.349 179.038 176.600 0.148 0.000 1.048 183 K CA 1.464 57.815 56.287 0.106 0.000 0.927 183 K CB -0.965 31.574 32.500 0.064 0.000 0.712 183 K HN 0.804 nan 8.250 nan 0.000 0.441 184 A N 1.642 124.518 122.820 0.093 0.000 1.873 184 A HA -0.250 4.070 4.320 0.000 0.000 0.218 184 A C 1.743 179.379 177.584 0.087 0.000 1.193 184 A CA 2.353 54.433 52.037 0.072 0.000 0.629 184 A CB -0.891 18.135 19.000 0.043 0.000 0.826 184 A HN 0.421 nan 8.150 nan 0.000 0.447 185 D N -2.084 118.387 120.400 0.118 0.000 2.123 185 D HA -0.178 4.462 4.640 0.000 0.000 0.196 185 D C 1.696 178.155 176.300 0.265 0.000 0.992 185 D CA 1.658 55.757 54.000 0.165 0.000 0.833 185 D CB -0.354 40.547 40.800 0.168 0.000 0.954 185 D HN 0.591 nan 8.370 nan 0.000 0.455 186 Y N 1.430 121.821 120.300 0.152 0.000 2.224 186 Y HA -0.147 4.403 4.550 0.000 0.000 0.289 186 Y C 1.843 177.864 175.900 0.202 0.000 1.146 186 Y CA 1.333 59.555 58.100 0.205 0.000 1.182 186 Y CB 0.164 38.669 38.460 0.075 0.000 0.983 186 Y HN -0.071 nan 8.280 nan 0.000 0.524 187 E N 0.382 120.614 120.200 0.053 0.000 2.371 187 E HA -0.097 4.253 4.350 0.000 0.000 0.194 187 E C 1.307 177.851 176.600 -0.093 0.000 1.012 187 E CA 0.872 57.239 56.400 -0.054 0.000 0.860 187 E CB -0.050 29.671 29.700 0.034 0.000 0.811 187 E HN 0.681 nan 8.360 nan 0.000 0.502 188 K N 0.131 120.448 120.400 -0.139 0.000 2.469 188 K HA 0.092 4.412 4.320 0.000 0.000 0.201 188 K C 0.243 176.534 176.600 -0.516 0.000 1.028 188 K CA 0.161 56.273 56.287 -0.291 0.000 1.170 188 K CB 0.272 32.580 32.500 -0.322 0.000 0.874 188 K HN -0.083 nan 8.250 nan 0.000 0.507 189 H N -0.254 118.789 119.070 -0.045 0.000 2.928 189 H HA 0.241 4.797 4.556 0.000 0.000 0.371 189 H C -0.353 174.933 175.328 -0.069 0.000 1.186 189 H CA -0.862 55.130 56.048 -0.093 0.000 1.134 189 H CB 2.397 32.062 29.762 -0.162 0.000 1.824 189 H HN -0.081 nan 8.280 nan 0.000 0.554 190 K N 0.466 120.879 120.400 0.021 0.000 2.325 190 K HA 0.227 4.547 4.320 0.000 0.000 0.203 190 K C -0.340 176.267 176.600 0.012 0.000 1.128 190 K CA 0.497 56.804 56.287 0.033 0.000 0.931 190 K CB 0.700 33.207 32.500 0.012 0.000 1.125 190 K HN 0.239 nan 8.250 nan 0.000 0.487 191 V N 2.803 122.605 119.914 -0.188 0.000 2.357 191 V HA 0.349 4.469 4.120 0.000 0.000 0.284 191 V C -1.321 174.518 176.094 -0.426 0.000 1.018 191 V CA -0.757 61.426 62.300 -0.195 0.000 0.841 191 V CB 0.830 32.575 31.823 -0.131 0.000 0.991 191 V HN 0.102 nan 8.190 nan 0.000 0.437 192 Y N 3.094 123.163 120.300 -0.384 0.000 2.331 192 Y HA 0.771 5.321 4.550 0.000 0.000 0.338 192 Y C 0.367 176.129 175.900 -0.231 0.000 0.992 192 Y CA -0.568 57.322 58.100 -0.350 0.000 1.121 192 Y CB 1.990 40.080 38.460 -0.617 0.000 1.184 192 Y HN 0.700 nan 8.280 nan 0.000 0.469 193 A N 2.061 124.943 122.820 0.104 0.000 2.455 193 A HA 0.722 5.042 4.320 0.000 0.000 0.300 193 A C -1.123 176.437 177.584 -0.040 0.000 1.040 193 A CA -0.813 51.237 52.037 0.022 0.000 0.697 193 A CB 0.437 19.413 19.000 -0.041 0.000 1.265 193 A HN 0.963 nan 8.150 nan 0.000 0.407 194 c N 1.092 119.544 118.600 -0.246 0.000 2.319 194 c HA 0.812 5.382 4.570 0.000 0.000 0.323 194 c C -0.267 173.628 174.090 -0.325 0.000 1.277 194 c CA -0.646 55.364 56.329 -0.532 0.000 1.517 194 c CB 0.482 42.373 42.510 -1.032 0.000 2.206 194 c HN 0.941 nan 8.230 nan 0.000 0.486 195 E N 2.708 122.742 120.200 -0.277 0.000 2.146 195 E HA 0.565 4.915 4.350 0.000 0.000 0.282 195 E C -1.114 175.370 176.600 -0.192 0.000 0.989 195 E CA -0.323 55.966 56.400 -0.186 0.000 0.799 195 E CB 1.500 31.122 29.700 -0.131 0.000 1.088 195 E HN 0.736 nan 8.360 nan 0.000 0.397 196 V N 4.151 123.963 119.914 -0.169 0.000 2.417 196 V HA 0.301 4.422 4.120 0.000 0.000 0.291 196 V C -0.104 175.920 176.094 -0.117 0.000 1.024 196 V CA -0.572 61.630 62.300 -0.163 0.000 0.861 196 V CB 1.870 33.580 31.823 -0.188 0.000 0.985 196 V HN 0.702 nan 8.190 nan 0.000 0.436 197 T N 4.284 118.777 114.554 -0.102 0.000 2.779 197 T HA 0.613 4.963 4.350 0.000 0.000 0.280 197 T C -0.988 173.690 174.700 -0.036 0.000 0.987 197 T CA -0.343 61.717 62.100 -0.067 0.000 0.966 197 T CB 0.649 69.475 68.868 -0.069 0.000 0.933 197 T HN 0.878 nan 8.240 nan 0.000 0.442 198 H N 1.173 120.171 119.070 -0.121 0.000 3.029 198 H HA 0.250 4.806 4.556 0.000 0.000 0.358 198 H C 1.036 176.329 175.328 -0.060 0.000 1.129 198 H CA -0.681 55.300 56.048 -0.112 0.000 1.230 198 H CB 1.534 31.198 29.762 -0.163 0.000 1.827 198 H HN 0.593 nan 8.280 nan 0.000 0.530 199 Q N 2.541 122.144 119.800 -0.329 0.000 2.234 199 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 199 Q C 1.380 177.425 176.000 0.074 0.000 0.980 199 Q CA 1.738 57.469 55.803 -0.120 0.000 0.869 199 Q CB -0.064 28.566 28.738 -0.179 0.000 0.912 199 Q HN 0.710 nan 8.270 nan 0.000 0.436 200 G N 0.753 109.756 108.800 0.338 0.000 2.679 200 G HA2 0.133 4.093 3.960 0.000 0.000 0.212 200 G HA3 0.133 4.093 3.960 0.000 0.000 0.212 200 G C 0.154 175.132 174.900 0.131 0.000 1.137 200 G CA -0.026 45.227 45.100 0.255 0.000 0.787 200 G HN 0.209 nan 8.290 nan 0.000 0.534 201 L N 0.613 121.901 121.223 0.109 0.000 2.341 201 L HA 0.283 4.623 4.340 0.000 0.000 0.278 201 L C 1.253 178.135 176.870 0.019 0.000 1.005 201 L CA -0.680 54.182 54.840 0.038 0.000 0.818 201 L CB 2.280 44.344 42.059 0.009 0.000 1.259 201 L HN 0.063 nan 8.230 nan 0.000 0.418 202 S N -0.251 115.452 115.700 0.006 0.000 2.406 202 S HA 0.036 4.506 4.470 0.000 0.000 0.228 202 S C 0.755 175.348 174.600 -0.012 0.000 1.020 202 S CA 0.122 58.321 58.200 -0.001 0.000 0.965 202 S CB 0.046 63.245 63.200 -0.001 0.000 0.798 202 S HN 0.529 nan 8.310 nan 0.000 0.488 203 S N 2.408 118.098 115.700 -0.017 0.000 2.513 203 S HA 0.574 5.044 4.470 0.000 0.000 0.299 203 S C -2.757 171.822 174.600 -0.035 0.000 1.087 203 S CA -1.361 56.823 58.200 -0.026 0.000 1.012 203 S CB 1.552 64.736 63.200 -0.026 0.000 1.044 203 S HN 0.188 nan 8.310 nan 0.000 0.485 204 P HA 0.156 nan 4.420 nan 0.000 0.267 204 P C -0.967 176.294 177.300 -0.066 0.000 1.200 204 P CA -0.216 62.850 63.100 -0.057 0.000 0.772 204 P CB 0.332 31.995 31.700 -0.062 0.000 0.855 205 V N 2.862 122.726 119.914 -0.084 0.000 2.532 205 V HA 0.416 4.536 4.120 0.000 0.000 0.295 205 V C 0.529 176.556 176.094 -0.112 0.000 1.041 205 V CA -0.056 62.186 62.300 -0.096 0.000 0.926 205 V CB 1.689 33.445 31.823 -0.112 0.000 0.992 205 V HN 0.588 nan 8.190 nan 0.000 0.457 206 T N 4.863 119.356 114.554 -0.101 0.000 2.848 206 T HA 0.481 4.831 4.350 0.000 0.000 0.285 206 T C -0.657 173.989 174.700 -0.091 0.000 0.995 206 T CA -0.793 61.245 62.100 -0.103 0.000 0.970 206 T CB 1.220 70.039 68.868 -0.082 0.000 0.976 206 T HN 0.472 nan 8.240 nan 0.000 0.441 207 K N 2.262 122.605 120.400 -0.095 0.000 2.259 207 K HA 0.796 5.116 4.320 0.000 0.000 0.252 207 K C -0.425 176.170 176.600 -0.009 0.000 0.936 207 K CA -0.745 55.510 56.287 -0.053 0.000 0.810 207 K CB 2.139 34.599 32.500 -0.066 0.000 1.143 207 K HN 0.803 nan 8.250 nan 0.000 0.427 208 S N 1.013 116.737 115.700 0.039 0.000 2.607 208 S HA 0.819 5.290 4.470 0.000 0.000 0.273 208 S C -0.906 173.792 174.600 0.163 0.000 1.148 208 S CA -0.970 57.259 58.200 0.047 0.000 0.833 208 S CB 1.201 64.393 63.200 -0.013 0.000 1.130 208 S HN 0.534 nan 8.310 nan 0.000 0.470 209 F N -0.917 119.122 119.950 0.148 0.000 2.626 209 F HA 0.683 5.210 4.527 0.000 0.000 0.311 209 F C -1.239 174.666 175.800 0.175 0.000 1.088 209 F CA -1.119 56.961 58.000 0.133 0.000 0.949 209 F CB 1.185 40.259 39.000 0.124 0.000 1.322 209 F HN 0.642 nan 8.300 nan 0.000 0.461 210 N N 1.791 120.718 118.700 0.379 0.000 2.419 210 N HA 0.263 5.003 4.740 0.000 0.000 0.277 210 N C -1.023 174.733 175.510 0.411 0.000 1.006 210 N CA -1.005 52.214 53.050 0.281 0.000 0.923 210 N CB 1.589 40.171 38.487 0.158 0.000 1.140 210 N HN 0.579 nan 8.380 nan 0.000 0.488 211 R N 2.022 122.750 120.500 0.381 0.000 2.473 211 R HA -0.012 4.328 4.340 0.000 0.000 0.315 211 R C 0.729 177.133 176.300 0.173 0.000 0.972 211 R CA 1.028 57.310 56.100 0.302 0.000 1.047 211 R CB -0.394 29.950 30.300 0.073 0.000 0.932 211 R HN 0.938 nan 8.270 nan 0.000 0.411 212 G N 1.805 110.700 108.800 0.157 0.000 2.132 212 G HA2 -0.204 3.756 3.960 0.000 0.000 0.234 212 G HA3 -0.204 3.756 3.960 0.000 0.000 0.234 212 G C -0.226 174.723 174.900 0.083 0.000 0.989 212 G CA 0.002 45.160 45.100 0.097 0.000 0.676 212 G HN 0.986 nan 8.290 nan 0.000 0.522 213 A N 0.000 122.882 122.820 0.103 0.000 2.254 213 A HA 0.000 4.320 4.320 0.000 0.000 0.244 213 A CA 0.000 52.087 52.037 0.084 0.000 0.836 213 A CB 0.000 19.050 19.000 0.083 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486