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 3dy4_1_L DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.067 176.000 0.112 0.000 1.003 -9 Q CA 0.000 55.839 55.803 0.061 0.000 1.022 -9 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 -8 F N 2.971 122.903 119.950 -0.030 0.000 2.404 -8 F HA 0.422 4.949 4.527 0.000 0.000 0.358 -8 F C -0.071 175.701 175.800 -0.047 0.000 1.120 -8 F CA -0.417 57.564 58.000 -0.031 0.000 1.144 -8 F CB 0.338 39.321 39.000 -0.029 0.000 1.133 -8 F HN 0.475 nan 8.300 nan 0.000 0.495 -7 N N 8.268 126.538 118.700 -0.716 0.000 2.439 -7 N HA 0.292 5.032 4.740 0.000 0.000 0.249 -7 N C -1.835 172.995 175.510 -1.133 0.000 1.003 -7 N CA -1.812 50.828 53.050 -0.684 0.000 0.942 -7 N CB 1.300 39.583 38.487 -0.341 0.000 1.115 -7 N HN 0.391 nan 8.380 nan 0.000 0.505 -6 P HA -0.037 nan 4.420 nan 0.000 0.237 -6 P C -0.773 176.079 177.300 -0.746 0.000 1.178 -6 P CA 0.655 63.275 63.100 -0.801 0.000 0.766 -6 P CB 0.105 31.514 31.700 -0.485 0.000 0.876 -5 Y N -0.134 119.808 120.300 -0.597 0.000 2.487 -5 Y HA 0.654 5.204 4.550 0.000 0.000 0.337 -5 Y C 1.215 176.608 175.900 -0.844 0.000 1.076 -5 Y CA -0.458 57.075 58.100 -0.946 0.000 1.115 -5 Y CB 2.018 40.025 38.460 -0.755 0.000 1.235 -5 Y HN -0.131 nan 8.280 nan 0.000 0.468 -4 G N 0.202 108.444 108.800 -0.931 0.000 2.727 -4 G HA2 0.438 4.398 3.960 0.000 0.000 0.289 -4 G HA3 0.438 4.398 3.960 0.000 0.000 0.289 -4 G C -2.240 172.753 174.900 0.154 0.000 1.418 -4 G CA -0.648 44.342 45.100 -0.183 0.000 0.818 -4 G HN 0.419 nan 8.290 nan 0.000 0.486 -3 D N -1.248 119.291 120.400 0.232 0.000 2.696 -3 D HA 0.332 4.972 4.640 0.000 0.000 0.251 -3 D C -0.255 176.179 176.300 0.222 0.000 1.188 -3 D CA -0.655 53.504 54.000 0.265 0.000 0.876 -3 D CB 1.528 42.438 40.800 0.182 0.000 1.334 -3 D HN 0.192 nan 8.370 nan 0.000 0.540 -2 N N 1.930 120.766 118.700 0.226 0.000 2.235 -2 N HA 0.423 5.163 4.740 0.000 0.000 0.209 -2 N C 0.640 176.210 175.510 0.101 0.000 1.122 -2 N CA 0.118 53.258 53.050 0.151 0.000 0.845 -2 N CB 1.105 39.673 38.487 0.136 0.000 1.004 -2 N HN 0.650 nan 8.380 nan 0.000 0.499 2 T N 0.557 115.117 114.554 0.009 0.000 0.948 2 T HA 0.025 4.375 4.350 0.000 0.000 0.756 2 T C -0.879 173.887 174.700 0.110 0.000 1.014 2 T CA -0.196 61.885 62.100 -0.032 0.000 3.907 2 T CB -0.393 68.377 68.868 -0.163 0.000 2.260 2 T HN 0.415 nan 8.240 nan 0.000 0.403 3 I N 0.205 120.799 120.570 0.040 0.000 2.892 3 I HA 0.974 5.144 4.170 0.000 0.000 0.306 3 I C -1.349 174.835 176.117 0.111 0.000 1.078 3 I CA -1.471 59.902 61.300 0.122 0.000 1.032 3 I CB 2.051 40.055 38.000 0.007 0.000 1.229 3 I HN 0.584 nan 8.210 nan 0.000 0.435 4 L N 3.117 124.458 121.223 0.197 0.000 2.431 4 L HA 0.896 5.237 4.340 0.000 0.000 0.266 4 L C -0.622 176.311 176.870 0.105 0.000 0.978 4 L CA -0.017 54.916 54.840 0.155 0.000 0.822 4 L CB 2.003 44.245 42.059 0.305 0.000 1.310 4 L HN 0.883 nan 8.230 nan 0.000 0.409 5 G N 5.624 114.463 108.800 0.065 0.000 2.626 5 G HA2 0.685 4.645 3.960 0.000 0.000 0.304 5 G HA3 0.685 4.645 3.960 0.000 0.000 0.304 5 G C -1.351 173.572 174.900 0.038 0.000 1.385 5 G CA -0.314 44.819 45.100 0.055 0.000 0.957 5 G HN 0.555 nan 8.290 nan 0.000 0.504 6 I N 1.436 122.032 120.570 0.043 0.000 2.545 6 I HA 0.587 4.757 4.170 0.000 0.000 0.292 6 I C 0.108 176.202 176.117 -0.039 0.000 1.040 6 I CA -1.068 60.245 61.300 0.022 0.000 1.068 6 I CB 2.473 40.513 38.000 0.067 0.000 1.251 6 I HN 0.555 nan 8.210 nan 0.000 0.424 7 A N 4.354 127.107 122.820 -0.112 0.000 2.271 7 A HA 0.806 5.126 4.320 0.000 0.000 0.317 7 A C 0.111 177.380 177.584 -0.525 0.000 1.245 7 A CA -0.390 51.478 52.037 -0.282 0.000 0.857 7 A CB 0.964 19.828 19.000 -0.228 0.000 1.175 7 A HN 0.837 nan 8.150 nan 0.000 0.512 8 G N 0.450 108.586 108.800 -1.106 0.000 2.535 8 G HA2 0.475 4.435 3.960 0.000 0.000 0.303 8 G HA3 0.475 4.435 3.960 0.000 0.000 0.303 8 G C -0.143 174.181 174.900 -0.960 0.000 1.237 8 G CA -0.545 43.654 45.100 -1.502 0.000 0.986 8 G HN 0.831 nan 8.290 nan 0.000 0.494 9 E N -0.013 119.792 120.200 -0.659 0.000 2.376 9 E HA 0.360 4.710 4.350 0.000 0.000 0.266 9 E C 1.213 177.695 176.600 -0.196 0.000 1.009 9 E CA 0.331 56.501 56.400 -0.383 0.000 0.902 9 E CB -0.011 29.569 29.700 -0.200 0.000 0.972 9 E HN 0.860 nan 8.360 nan 0.000 0.439 10 G N 3.392 112.200 108.800 0.012 0.000 3.205 10 G HA2 -0.293 3.667 3.960 0.000 0.000 0.909 10 G HA3 -0.293 3.667 3.960 0.000 0.000 0.909 10 G C -0.045 174.851 174.900 -0.007 0.000 1.406 10 G CA 0.359 45.466 45.100 0.012 0.000 1.077 10 G HN 0.621 nan 8.290 nan 0.000 0.529 11 F N -0.392 119.538 119.950 -0.033 0.000 2.364 11 F HA 0.861 5.388 4.527 0.000 0.000 0.316 11 F C 0.350 176.144 175.800 -0.011 0.000 1.133 11 F CA -0.644 57.351 58.000 -0.009 0.000 1.051 11 F CB 1.158 40.161 39.000 0.005 0.000 1.342 11 F HN 1.197 nan 8.300 nan 0.000 0.507 12 A N 0.115 123.002 122.820 0.112 0.000 2.605 12 A HA 0.605 4.926 4.320 0.000 0.000 0.294 12 A C -0.343 177.355 177.584 0.189 0.000 1.062 12 A CA -0.070 51.968 52.037 0.003 0.000 0.682 12 A CB 1.111 20.096 19.000 -0.025 0.000 1.278 12 A HN 1.731 nan 8.150 nan 0.000 0.410 13 V N -0.720 119.283 119.914 0.148 0.000 3.177 13 V HA 0.286 4.406 4.120 0.000 0.000 0.219 13 V C 1.739 177.890 176.094 0.095 0.000 1.344 13 V CA 1.334 63.723 62.300 0.149 0.000 1.324 13 V CB -1.107 30.830 31.823 0.190 0.000 1.165 13 V HN 1.042 nan 8.190 nan 0.000 0.510 14 K N 1.795 122.243 120.400 0.080 0.000 2.908 14 K HA -0.287 4.033 4.320 0.000 0.000 0.198 14 K C 0.634 177.321 176.600 0.145 0.000 0.946 14 K CA 2.283 58.626 56.287 0.094 0.000 0.809 14 K CB -0.519 31.987 32.500 0.010 0.000 1.398 14 K HN 1.860 nan 8.250 nan 0.000 0.533 15 A N -3.169 119.664 122.820 0.021 0.000 2.440 15 A HA 0.406 4.726 4.320 0.000 0.000 0.680 15 A C -0.249 177.304 177.584 -0.052 0.000 0.170 15 A CA -0.309 51.687 52.037 -0.068 0.000 0.084 15 A CB -0.949 17.949 19.000 -0.170 0.000 3.930 15 A HN 0.718 nan 8.150 nan 0.000 0.544 16 G N 0.633 109.329 108.800 -0.174 0.000 2.733 16 G HA2 0.684 4.644 3.960 0.000 0.000 0.297 16 G HA3 0.684 4.644 3.960 0.000 0.000 0.297 16 G C -1.072 173.776 174.900 -0.087 0.000 1.452 16 G CA 0.342 45.422 45.100 -0.033 0.000 0.940 16 G HN 1.750 nan 8.290 nan 0.000 0.547 17 D N -0.098 120.372 120.400 0.115 0.000 2.362 17 D HA 0.300 4.940 4.640 0.000 0.000 0.238 17 D C 1.216 177.554 176.300 0.064 0.000 1.212 17 D CA 0.236 54.301 54.000 0.109 0.000 0.902 17 D CB 0.936 41.876 40.800 0.234 0.000 1.180 17 D HN 0.499 nan 8.370 nan 0.000 0.445 18 T N -2.841 111.775 114.554 0.103 0.000 3.243 18 T HA 0.141 4.491 4.350 0.000 0.000 0.264 18 T C 0.570 175.293 174.700 0.039 0.000 1.000 18 T CA -0.790 61.331 62.100 0.036 0.000 0.901 18 T CB -0.223 68.728 68.868 0.138 0.000 1.083 18 T HN 0.497 nan 8.240 nan 0.000 0.559 19 R N 1.568 122.107 120.500 0.065 0.000 2.407 19 R HA 0.434 4.774 4.340 0.000 0.000 0.303 19 R C -1.017 175.309 176.300 0.043 0.000 0.981 19 R CA -0.629 55.510 56.100 0.066 0.000 0.905 19 R CB 0.651 31.004 30.300 0.088 0.000 1.099 19 R HN 0.195 nan 8.270 nan 0.000 0.459 20 N N 4.859 123.582 118.700 0.040 0.000 2.314 20 N HA 0.331 5.071 4.740 0.000 0.000 0.294 20 N C -1.062 174.481 175.510 0.055 0.000 1.029 20 N CA -0.510 52.564 53.050 0.040 0.000 0.845 20 N CB 1.337 39.838 38.487 0.024 0.000 1.321 20 N HN 0.625 nan 8.380 nan 0.000 0.481 21 I N -0.666 119.941 120.570 0.063 0.000 3.239 21 I HA 0.686 4.856 4.170 0.000 0.000 0.314 21 I C -0.744 175.419 176.117 0.076 0.000 1.126 21 I CA -0.482 60.856 61.300 0.064 0.000 0.973 21 I CB 2.256 40.285 38.000 0.050 0.000 1.252 21 I HN 0.253 nan 8.210 nan 0.000 0.463 22 T N 2.274 116.870 114.554 0.070 0.000 3.355 22 T HA 0.372 4.722 4.350 0.000 0.000 0.324 22 T C -0.814 173.925 174.700 0.066 0.000 0.932 22 T CA -0.195 61.953 62.100 0.081 0.000 1.032 22 T CB 0.349 69.274 68.868 0.095 0.000 1.027 22 T HN 0.924 nan 8.240 nan 0.000 0.456 23 D N 1.402 121.821 120.400 0.032 0.000 4.100 23 D HA -0.221 4.419 4.640 0.000 0.000 0.138 23 D C 0.295 176.531 176.300 -0.107 0.000 0.819 23 D CA 1.631 55.633 54.000 0.004 0.000 1.117 23 D CB -0.720 40.160 40.800 0.134 0.000 0.537 23 D HN 0.669 nan 8.370 nan 0.000 0.539 24 Y N 0.651 120.979 120.300 0.046 0.000 2.524 24 Y HA 0.424 4.974 4.550 0.000 0.000 0.266 24 Y C 0.791 176.717 175.900 0.044 0.000 1.180 24 Y CA 0.139 58.264 58.100 0.041 0.000 1.244 24 Y CB 0.874 39.352 38.460 0.030 0.000 1.125 24 Y HN -0.089 nan 8.280 nan 0.000 0.524 25 S N 0.374 116.162 115.700 0.147 0.000 2.549 25 S HA 0.555 5.025 4.470 0.000 0.000 0.297 25 S C -0.383 174.268 174.600 0.085 0.000 1.115 25 S CA -0.587 57.680 58.200 0.112 0.000 1.059 25 S CB 0.925 64.185 63.200 0.101 0.000 1.046 25 S HN 0.068 nan 8.310 nan 0.000 0.506 26 I N 3.602 124.219 120.570 0.079 0.000 2.315 26 I HA 0.246 4.416 4.170 0.000 0.000 0.291 26 I C 0.636 176.793 176.117 0.067 0.000 1.006 26 I CA -0.478 60.865 61.300 0.071 0.000 1.265 26 I CB 1.178 39.221 38.000 0.073 0.000 1.387 26 I HN 0.628 nan 8.210 nan 0.000 0.475 27 N N 3.132 121.871 118.700 0.064 0.000 2.333 27 N HA -0.016 4.724 4.740 0.000 0.000 0.178 27 N C 0.370 175.913 175.510 0.055 0.000 1.018 27 N CA 0.561 53.646 53.050 0.059 0.000 0.882 27 N CB 0.421 38.943 38.487 0.058 0.000 0.984 27 N HN 0.541 nan 8.380 nan 0.000 0.434 28 S N -1.006 114.728 115.700 0.056 0.000 2.542 28 S HA 0.371 4.841 4.470 0.000 0.000 0.276 28 S C -0.109 174.536 174.600 0.075 0.000 1.148 28 S CA -0.689 57.547 58.200 0.060 0.000 0.886 28 S CB 1.354 64.577 63.200 0.039 0.000 1.109 28 S HN 0.020 nan 8.310 nan 0.000 0.458 29 R N 1.359 121.922 120.500 0.106 0.000 2.280 29 R HA 0.162 4.502 4.340 0.000 0.000 0.195 29 R C -0.666 175.763 176.300 0.215 0.000 0.935 29 R CA 0.440 56.625 56.100 0.142 0.000 1.033 29 R CB 0.268 30.652 30.300 0.140 0.000 0.964 29 R HN 0.575 nan 8.270 nan 0.000 0.489 30 Y N 0.829 121.149 120.300 0.034 0.000 2.400 30 Y HA 0.260 4.810 4.550 0.000 0.000 0.335 30 Y C -1.512 174.381 175.900 -0.013 0.000 1.066 30 Y CA -1.336 56.765 58.100 0.001 0.000 1.285 30 Y CB 1.066 39.492 38.460 -0.057 0.000 1.103 30 Y HN -0.189 nan 8.280 nan 0.000 0.490 31 E N 7.279 127.183 120.200 -0.494 0.000 2.580 31 E HA 0.472 4.822 4.350 0.000 0.000 0.248 31 E C -2.918 173.402 176.600 -0.467 0.000 1.018 31 E CA -2.458 53.709 56.400 -0.388 0.000 0.775 31 E CB 1.072 30.687 29.700 -0.141 0.000 1.378 31 E HN 0.293 nan 8.360 nan 0.000 0.401 32 P HA -0.064 nan 4.420 nan 0.000 0.263 32 P C -0.229 176.782 177.300 -0.482 0.000 1.162 32 P CA 0.443 63.210 63.100 -0.556 0.000 0.758 32 P CB 0.730 32.158 31.700 -0.454 0.000 0.773 33 K N 1.572 121.660 120.400 -0.519 0.000 2.511 33 K HA 0.167 4.487 4.320 0.000 0.000 0.209 33 K C -0.368 175.898 176.600 -0.557 0.000 1.301 33 K CA 0.155 56.197 56.287 -0.410 0.000 0.967 33 K CB 0.813 33.209 32.500 -0.173 0.000 1.109 33 K HN 0.166 nan 8.250 nan 0.000 0.561 34 V N 2.676 122.217 119.914 -0.621 0.000 2.394 34 V HA 0.429 4.549 4.120 0.000 0.000 0.282 34 V C -0.884 174.848 176.094 -0.604 0.000 1.031 34 V CA -0.586 61.468 62.300 -0.410 0.000 0.881 34 V CB 0.949 32.660 31.823 -0.187 0.000 0.982 34 V HN 0.025 nan 8.190 nan 0.000 0.451 35 F N 1.734 121.684 119.950 0.001 0.000 2.546 35 F HA 0.470 4.997 4.527 0.000 0.000 0.320 35 F C 0.076 175.893 175.800 0.029 0.000 1.076 35 F CA -1.011 56.994 58.000 0.009 0.000 0.928 35 F CB 1.549 40.551 39.000 0.003 0.000 1.189 35 F HN 0.402 nan 8.300 nan 0.000 0.465 36 D N 1.110 121.645 120.400 0.225 0.000 2.339 36 D HA 0.210 4.850 4.640 0.000 0.000 0.241 36 D C -0.001 176.385 176.300 0.143 0.000 1.183 36 D CA -0.182 53.906 54.000 0.147 0.000 0.859 36 D CB 0.953 41.814 40.800 0.101 0.000 1.067 36 D HN 0.563 nan 8.370 nan 0.000 0.484 37 C N 3.498 122.885 119.300 0.145 0.000 2.754 37 C HA 0.644 5.104 4.460 0.000 0.000 0.276 37 C C 1.162 176.177 174.990 0.040 0.000 1.264 37 C CA 0.229 59.311 59.018 0.106 0.000 1.700 37 C CB -1.375 26.504 27.740 0.231 0.000 1.885 37 C HN 0.881 nan 8.230 nan 0.000 0.607 38 G N 0.948 109.783 108.800 0.059 0.000 2.712 38 G HA2 0.017 3.977 3.960 0.000 0.000 0.683 38 G HA3 0.017 3.977 3.960 0.000 0.000 0.683 38 G C -0.423 174.517 174.900 0.067 0.000 1.320 38 G CA -0.176 44.955 45.100 0.051 0.000 0.847 38 G HN 0.196 nan 8.290 nan 0.000 0.553 39 D N -0.148 120.299 120.400 0.079 0.000 2.792 39 D HA -0.207 4.433 4.640 0.000 0.000 0.231 39 D C 0.847 177.188 176.300 0.069 0.000 1.160 39 D CA 1.945 55.994 54.000 0.082 0.000 0.697 39 D CB -1.374 39.486 40.800 0.099 0.000 1.070 39 D HN 1.198 nan 8.370 nan 0.000 0.426 40 N N -1.136 117.603 118.700 0.066 0.000 2.738 40 N HA -0.227 4.513 4.740 0.000 0.000 0.249 40 N C -0.756 174.803 175.510 0.082 0.000 1.047 40 N CA 0.593 53.684 53.050 0.069 0.000 0.707 40 N CB -0.717 37.807 38.487 0.061 0.000 0.937 40 N HN 0.445 nan 8.380 nan 0.000 0.545 41 I N 0.741 121.369 120.570 0.098 0.000 2.499 41 I HA 0.394 4.564 4.170 0.000 0.000 0.288 41 I C 0.206 176.400 176.117 0.128 0.000 1.048 41 I CA -1.082 60.289 61.300 0.119 0.000 1.062 41 I CB 1.881 39.981 38.000 0.166 0.000 1.238 41 I HN -0.190 nan 8.210 nan 0.000 0.426 42 V N 3.952 123.932 119.914 0.109 0.000 2.513 42 V HA 0.726 4.846 4.120 0.000 0.000 0.299 42 V C -0.422 175.726 176.094 0.089 0.000 1.035 42 V CA -0.618 61.746 62.300 0.106 0.000 0.889 42 V CB 1.874 33.747 31.823 0.083 0.000 0.988 42 V HN 0.881 nan 8.190 nan 0.000 0.440 43 M N 3.301 122.964 119.600 0.105 0.000 2.593 43 M HA 0.797 5.277 4.480 0.000 0.000 0.290 43 M C -1.148 175.211 176.300 0.098 0.000 1.244 43 M CA -0.285 55.049 55.300 0.056 0.000 0.857 43 M CB 2.436 35.026 32.600 -0.017 0.000 1.738 43 M HN 0.923 nan 8.290 nan 0.000 0.461 44 S N 1.936 117.667 115.700 0.051 0.000 2.626 44 S HA 0.761 5.231 4.470 0.000 0.000 0.275 44 S C -1.649 172.970 174.600 0.032 0.000 1.175 44 S CA -0.434 57.803 58.200 0.062 0.000 0.982 44 S CB 1.491 64.699 63.200 0.013 0.000 1.093 44 S HN 0.872 nan 8.310 nan 0.000 0.472 45 A N 4.840 127.683 122.820 0.039 0.000 2.394 45 A HA 0.529 4.849 4.320 0.000 0.000 0.333 45 A C -0.014 177.593 177.584 0.037 0.000 1.397 45 A CA -0.667 51.379 52.037 0.015 0.000 0.884 45 A CB 0.119 19.094 19.000 -0.042 0.000 1.147 45 A HN 0.765 nan 8.150 nan 0.000 0.505 46 N N 1.771 120.491 118.700 0.034 0.000 2.508 46 N HA 0.603 5.343 4.740 0.000 0.000 0.285 46 N C 0.718 176.254 175.510 0.044 0.000 1.144 46 N CA 1.176 54.242 53.050 0.026 0.000 0.978 46 N CB 1.605 40.082 38.487 -0.017 0.000 1.180 46 N HN 0.869 nan 8.380 nan 0.000 0.484 47 G N 2.178 111.017 108.800 0.066 0.000 1.844 47 G HA2 -0.175 3.785 3.960 0.000 0.000 0.177 47 G HA3 -0.175 3.785 3.960 0.000 0.000 0.177 47 G C -1.075 173.978 174.900 0.255 0.000 1.010 47 G CA -0.529 44.632 45.100 0.103 0.000 1.257 47 G HN 0.500 nan 8.290 nan 0.000 0.428 48 F N 4.004 124.063 119.950 0.182 0.000 2.405 48 F HA 0.710 5.237 4.527 0.000 0.000 0.358 48 F C 1.528 177.433 175.800 0.175 0.000 1.151 48 F CA -0.259 57.888 58.000 0.245 0.000 1.161 48 F CB 0.778 40.030 39.000 0.420 0.000 1.245 48 F HN 0.839 nan 8.300 nan 0.000 0.545 49 A N 5.417 128.166 122.820 -0.118 0.000 1.927 49 A HA -0.200 4.120 4.320 0.000 0.000 0.220 49 A C 2.375 179.733 177.584 -0.376 0.000 1.185 49 A CA 2.244 54.166 52.037 -0.192 0.000 0.639 49 A CB -1.238 17.711 19.000 -0.086 0.000 0.820 49 A HN 0.937 nan 8.150 nan 0.000 0.451 50 A N -0.454 121.880 122.820 -0.810 0.000 1.877 50 A HA -0.198 4.122 4.320 0.000 0.000 0.216 50 A C 1.842 179.201 177.584 -0.376 0.000 1.186 50 A CA 2.044 53.720 52.037 -0.601 0.000 0.620 50 A CB -0.602 17.975 19.000 -0.704 0.000 0.822 50 A HN 0.474 nan 8.150 nan 0.000 0.443 51 D N -0.564 119.587 120.400 -0.416 0.000 2.117 51 D HA -0.029 4.612 4.640 0.000 0.000 0.198 51 D C 2.142 178.452 176.300 0.017 0.000 0.982 51 D CA 1.407 55.464 54.000 0.094 0.000 0.828 51 D CB -0.726 40.349 40.800 0.459 0.000 0.967 51 D HN 0.399 nan 8.370 nan 0.000 0.464 52 G N 0.661 109.436 108.800 -0.040 0.000 2.442 52 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 52 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 52 G C 1.278 176.122 174.900 -0.093 0.000 1.141 52 G CA 0.906 45.977 45.100 -0.048 0.000 0.763 52 G HN 0.152 nan 8.290 nan 0.000 0.554 53 D N 0.807 121.144 120.400 -0.105 0.000 2.149 53 D HA 0.061 4.701 4.640 0.000 0.000 0.201 53 D C 2.806 179.011 176.300 -0.159 0.000 0.972 53 D CA 1.080 54.999 54.000 -0.134 0.000 0.835 53 D CB -0.475 40.255 40.800 -0.116 0.000 0.966 53 D HN 0.287 nan 8.370 nan 0.000 0.476 54 A N 0.709 123.453 122.820 -0.127 0.000 1.865 54 A HA -0.174 4.146 4.320 0.000 0.000 0.217 54 A C 2.140 179.590 177.584 -0.225 0.000 1.191 54 A CA 1.199 53.174 52.037 -0.103 0.000 0.623 54 A CB -0.909 18.119 19.000 0.047 0.000 0.826 54 A HN 0.235 nan 8.150 nan 0.000 0.444 55 L N -0.048 120.926 121.223 -0.415 0.000 1.970 55 L HA -0.150 4.190 4.340 0.000 0.000 0.212 55 L C 2.516 179.230 176.870 -0.260 0.000 1.071 55 L CA 2.178 56.699 54.840 -0.532 0.000 0.751 55 L CB -0.634 41.043 42.059 -0.636 0.000 0.889 55 L HN 0.194 nan 8.230 nan 0.000 0.432 56 V N -0.187 119.604 119.914 -0.206 0.000 2.282 56 V HA -0.391 3.729 4.120 0.000 0.000 0.249 56 V C 2.628 178.647 176.094 -0.124 0.000 1.057 56 V CA 2.318 64.537 62.300 -0.136 0.000 1.032 56 V CB -0.805 30.881 31.823 -0.227 0.000 0.645 56 V HN 0.521 nan 8.190 nan 0.000 0.447 57 K N -0.150 120.141 120.400 -0.182 0.000 2.032 57 K HA -0.237 4.083 4.320 0.000 0.000 0.209 57 K C 2.412 178.958 176.600 -0.091 0.000 1.048 57 K CA 1.831 58.028 56.287 -0.151 0.000 0.927 57 K CB -0.171 32.246 32.500 -0.139 0.000 0.712 57 K HN 0.254 nan 8.250 nan 0.000 0.441 58 R N -0.647 119.806 120.500 -0.079 0.000 2.096 58 R HA -0.134 4.206 4.340 0.000 0.000 0.235 58 R C 2.144 178.437 176.300 -0.012 0.000 1.127 58 R CA 1.643 57.718 56.100 -0.042 0.000 0.968 58 R CB -0.312 29.954 30.300 -0.057 0.000 0.861 58 R HN 0.250 nan 8.270 nan 0.000 0.440 59 F N 1.271 121.127 119.950 -0.157 0.000 2.113 59 F HA -0.080 4.447 4.527 0.000 0.000 0.297 59 F C 1.724 177.451 175.800 -0.121 0.000 1.103 59 F CA 1.485 59.395 58.000 -0.151 0.000 1.248 59 F CB -0.117 38.767 39.000 -0.193 0.000 0.999 59 F HN -0.168 nan 8.300 nan 0.000 0.475 60 K N 0.187 120.427 120.400 -0.268 0.000 2.113 60 K HA -0.256 4.064 4.320 0.000 0.000 0.208 60 K C 2.110 178.526 176.600 -0.308 0.000 1.047 60 K CA 1.437 57.518 56.287 -0.344 0.000 0.928 60 K CB -0.500 31.897 32.500 -0.172 0.000 0.716 60 K HN 0.360 nan 8.250 nan 0.000 0.446 61 N N 0.370 118.965 118.700 -0.176 0.000 2.270 61 N HA -0.127 4.613 4.740 0.000 0.000 0.181 61 N C 1.765 177.270 175.510 -0.009 0.000 1.016 61 N CA 0.955 53.976 53.050 -0.049 0.000 0.870 61 N CB 0.088 38.606 38.487 0.052 0.000 0.979 61 N HN 0.002 nan 8.380 nan 0.000 0.431 62 S N -0.113 115.505 115.700 -0.137 0.000 2.382 62 S HA -0.039 4.431 4.470 0.000 0.000 0.228 62 S C 2.048 176.510 174.600 -0.231 0.000 1.027 62 S CA 0.895 59.025 58.200 -0.117 0.000 0.991 62 S CB -0.176 62.928 63.200 -0.160 0.000 0.823 62 S HN 0.179 nan 8.310 nan 0.000 0.469 63 V N 2.044 121.646 119.914 -0.520 0.000 2.295 63 V HA -0.162 3.958 4.120 0.000 0.000 0.246 63 V C 2.503 178.264 176.094 -0.555 0.000 1.049 63 V CA 2.160 64.107 62.300 -0.589 0.000 1.024 63 V CB -0.682 30.749 31.823 -0.653 0.000 0.648 63 V HN 0.515 nan 8.190 nan 0.000 0.447 64 K N -1.058 119.085 120.400 -0.429 0.000 2.044 64 K HA -0.265 4.055 4.320 0.000 0.000 0.210 64 K C 1.962 178.163 176.600 -0.665 0.000 1.049 64 K CA 2.422 58.390 56.287 -0.532 0.000 0.927 64 K CB -0.310 31.895 32.500 -0.492 0.000 0.713 64 K HN 0.538 nan 8.250 nan 0.000 0.443 65 W N -0.339 120.806 121.300 -0.258 0.000 2.467 65 W HA -0.098 4.562 4.660 0.000 0.000 0.275 65 W C 2.008 178.510 176.519 -0.027 0.000 1.239 65 W CA 0.613 57.925 57.345 -0.055 0.000 1.266 65 W CB -0.331 29.152 29.460 0.037 0.000 1.112 65 W HN 0.218 nan 8.180 nan 0.000 0.576 66 Y N 0.148 120.397 120.300 -0.085 0.000 2.224 66 Y HA -0.302 4.248 4.550 0.000 0.000 0.289 66 Y C 2.564 178.418 175.900 -0.076 0.000 1.146 66 Y CA 2.085 60.121 58.100 -0.106 0.000 1.182 66 Y CB -0.601 37.714 38.460 -0.242 0.000 0.983 66 Y HN -0.046 nan 8.280 nan 0.000 0.524 67 H N -1.317 117.738 119.070 -0.025 0.000 2.326 67 H HA -0.123 4.433 4.556 0.000 0.000 0.301 67 H C 2.136 177.425 175.328 -0.064 0.000 1.081 67 H CA 1.597 57.577 56.048 -0.114 0.000 1.334 67 H CB -0.925 28.702 29.762 -0.225 0.000 1.385 67 H HN 0.303 nan 8.280 nan 0.000 0.504 68 F N 1.854 121.801 119.950 -0.006 0.000 2.043 68 F HA -0.168 4.359 4.527 0.000 0.000 0.297 68 F C 1.788 177.581 175.800 -0.012 0.000 1.121 68 F CA 1.107 59.069 58.000 -0.064 0.000 1.199 68 F CB -0.809 38.076 39.000 -0.191 0.000 0.968 68 F HN 0.118 nan 8.300 nan 0.000 0.478 69 D N 0.083 120.623 120.400 0.233 0.000 2.370 69 D HA -0.102 4.538 4.640 0.000 0.000 0.256 69 D C 0.083 176.356 176.300 -0.045 0.000 1.197 69 D CA 0.498 54.557 54.000 0.098 0.000 0.922 69 D CB -1.157 39.700 40.800 0.095 0.000 0.911 69 D HN 0.417 nan 8.370 nan 0.000 0.517 70 N N 1.031 119.717 118.700 -0.022 0.000 2.735 70 N HA -0.007 4.733 4.740 0.000 0.000 0.312 70 N C -0.566 174.946 175.510 0.005 0.000 1.843 70 N CA -0.272 52.780 53.050 0.003 0.000 0.945 70 N CB 0.525 39.007 38.487 -0.008 0.000 1.299 70 N HN -0.110 nan 8.380 nan 0.000 0.489 71 D N 0.622 121.038 120.400 0.028 0.000 2.931 71 D HA -0.230 4.410 4.640 0.000 0.000 0.228 71 D C 0.142 176.460 176.300 0.030 0.000 1.180 71 D CA 1.179 55.142 54.000 -0.062 0.000 0.784 71 D CB -0.236 40.461 40.800 -0.172 0.000 1.093 71 D HN 0.563 nan 8.370 nan 0.000 0.421 72 K N 1.483 121.961 120.400 0.129 0.000 2.448 72 K HA 0.014 4.334 4.320 0.000 0.000 0.278 72 K C 0.375 177.197 176.600 0.370 0.000 1.009 72 K CA -0.051 56.338 56.287 0.171 0.000 0.995 72 K CB 0.677 33.239 32.500 0.102 0.000 0.917 72 K HN -0.040 nan 8.250 nan 0.000 0.481 73 K N 4.139 124.689 120.400 0.250 0.000 2.451 73 K HA -0.008 4.312 4.320 0.000 0.000 0.280 73 K C -0.478 176.253 176.600 0.219 0.000 1.020 73 K CA -0.422 56.006 56.287 0.235 0.000 1.008 73 K CB 0.391 32.965 32.500 0.123 0.000 0.917 73 K HN 0.417 nan 8.250 nan 0.000 0.478 74 L N 4.926 126.189 121.223 0.067 0.000 2.278 74 L HA 0.143 4.483 4.340 0.000 0.000 0.287 74 L C -0.424 176.387 176.870 -0.097 0.000 1.072 74 L CA 0.385 55.077 54.840 -0.247 0.000 0.819 74 L CB 0.724 42.491 42.059 -0.487 0.000 1.176 74 L HN 0.712 nan 8.230 nan 0.000 0.435 75 S N 3.959 119.615 115.700 -0.073 0.000 2.576 75 S HA 0.092 4.562 4.470 0.000 0.000 0.276 75 S C 1.348 175.923 174.600 -0.043 0.000 1.339 75 S CA -0.483 57.706 58.200 -0.018 0.000 1.039 75 S CB 0.637 63.844 63.200 0.011 0.000 0.902 75 S HN 0.702 nan 8.310 nan 0.000 0.516 76 I N 2.553 123.120 120.570 -0.005 0.000 2.194 76 I HA -0.293 3.877 4.170 0.000 0.000 0.246 76 I C 2.289 178.288 176.117 -0.197 0.000 1.093 76 I CA 2.083 63.364 61.300 -0.032 0.000 1.355 76 I CB -0.818 37.234 38.000 0.088 0.000 1.046 76 I HN 0.942 nan 8.210 nan 0.000 0.413 77 N N -0.360 118.270 118.700 -0.116 0.000 2.120 77 N HA -0.172 4.568 4.740 0.000 0.000 0.188 77 N C 1.760 177.165 175.510 -0.175 0.000 1.024 77 N CA 1.923 54.870 53.050 -0.172 0.000 0.852 77 N CB -0.895 37.619 38.487 0.046 0.000 1.003 77 N HN 0.351 nan 8.380 nan 0.000 0.424 78 S N 0.990 116.625 115.700 -0.108 0.000 2.368 78 S HA 0.086 4.556 4.470 0.000 0.000 0.224 78 S C 2.245 176.766 174.600 -0.131 0.000 1.029 78 S CA 1.003 59.143 58.200 -0.100 0.000 0.988 78 S CB -0.445 62.687 63.200 -0.114 0.000 0.838 78 S HN 0.663 nan 8.310 nan 0.000 0.462 79 A N 1.749 124.490 122.820 -0.132 0.000 1.883 79 A HA -0.006 4.314 4.320 0.000 0.000 0.217 79 A C 2.366 179.839 177.584 -0.185 0.000 1.186 79 A CA 1.884 53.905 52.037 -0.028 0.000 0.624 79 A CB -1.203 17.835 19.000 0.065 0.000 0.822 79 A HN 0.525 nan 8.150 nan 0.000 0.444 80 A N -0.217 122.397 122.820 -0.344 0.000 1.908 80 A HA -0.200 4.120 4.320 0.000 0.000 0.218 80 A C 2.195 179.471 177.584 -0.514 0.000 1.181 80 A CA 2.339 54.109 52.037 -0.445 0.000 0.627 80 A CB -0.451 17.932 19.000 -1.028 0.000 0.818 80 A HN 0.502 nan 8.150 nan 0.000 0.445 81 R N 0.566 120.863 120.500 -0.338 0.000 2.092 81 R HA -0.070 4.270 4.340 0.000 0.000 0.231 81 R C 1.938 178.268 176.300 0.050 0.000 1.119 81 R CA 1.944 57.986 56.100 -0.097 0.000 0.970 81 R CB -0.941 29.406 30.300 0.078 0.000 0.864 81 R HN 0.724 nan 8.270 nan 0.000 0.440 82 N N -0.046 118.653 118.700 -0.001 0.000 2.142 82 N HA -0.119 4.621 4.740 0.000 0.000 0.186 82 N C 1.655 177.192 175.510 0.046 0.000 1.023 82 N CA 1.591 54.677 53.050 0.060 0.000 0.852 82 N CB -0.007 38.519 38.487 0.065 0.000 0.998 82 N HN 0.251 nan 8.380 nan 0.000 0.424 83 I N 1.142 121.638 120.570 -0.123 0.000 2.361 83 I HA -0.276 3.894 4.170 0.000 0.000 0.251 83 I C 2.643 178.653 176.117 -0.180 0.000 1.133 83 I CA 1.040 62.145 61.300 -0.325 0.000 1.413 83 I CB -0.559 36.899 38.000 -0.903 0.000 1.073 83 I HN 0.402 nan 8.210 nan 0.000 0.424 84 Q N 0.718 120.500 119.800 -0.029 0.000 2.084 84 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 84 Q C 2.125 178.155 176.000 0.050 0.000 0.978 84 Q CA 1.883 57.745 55.803 0.098 0.000 0.844 84 Q CB -0.053 28.777 28.738 0.153 0.000 0.898 84 Q HN 0.548 nan 8.270 nan 0.000 0.426 85 H N -0.130 118.988 119.070 0.080 0.000 2.395 85 H HA -0.023 4.533 4.556 0.000 0.000 0.299 85 H C 1.906 177.301 175.328 0.111 0.000 1.070 85 H CA 1.417 57.531 56.048 0.110 0.000 1.356 85 H CB 0.051 29.859 29.762 0.077 0.000 1.401 85 H HN 0.196 nan 8.280 nan 0.000 0.524 86 L N -0.246 121.075 121.223 0.163 0.000 2.012 86 L HA -0.209 4.131 4.340 0.000 0.000 0.210 86 L C 2.056 179.030 176.870 0.173 0.000 1.073 86 L CA 1.162 56.077 54.840 0.125 0.000 0.748 86 L CB -0.385 41.687 42.059 0.022 0.000 0.891 86 L HN 0.279 nan 8.230 nan 0.000 0.431 87 L N -1.891 119.407 121.223 0.125 0.000 2.005 87 L HA -0.265 4.075 4.340 0.000 0.000 0.207 87 L C 2.507 179.455 176.870 0.129 0.000 1.072 87 L CA 1.372 56.321 54.840 0.183 0.000 0.744 87 L CB -0.644 41.490 42.059 0.125 0.000 0.895 87 L HN 0.163 nan 8.230 nan 0.000 0.433 88 Y N 0.839 121.141 120.300 0.004 0.000 2.483 88 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 88 Y C 2.252 178.119 175.900 -0.054 0.000 1.143 88 Y CA 1.054 59.117 58.100 -0.062 0.000 1.289 88 Y CB -0.279 38.113 38.460 -0.113 0.000 0.983 88 Y HN 0.123 nan 8.280 nan 0.000 0.556 89 G N -0.428 108.421 108.800 0.082 0.000 2.470 89 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 89 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 89 G C 1.280 176.155 174.900 -0.041 0.000 1.121 89 G CA 0.492 45.630 45.100 0.063 0.000 0.766 89 G HN 0.309 nan 8.290 nan 0.000 0.553 90 K N -0.161 120.171 120.400 -0.114 0.000 2.726 90 K HA 0.202 4.522 4.320 0.000 0.000 0.209 90 K C 1.680 178.126 176.600 -0.255 0.000 1.082 90 K CA -0.527 55.651 56.287 -0.181 0.000 1.081 90 K CB 0.673 32.964 32.500 -0.348 0.000 0.830 90 K HN 0.025 nan 8.250 nan 0.000 0.470 91 R N 0.390 120.580 120.500 -0.516 0.000 2.170 91 R HA -0.128 4.212 4.340 0.000 0.000 0.242 91 R C 0.433 176.268 176.300 -0.775 0.000 1.145 91 R CA 1.793 57.348 56.100 -0.909 0.000 0.984 91 R CB -0.144 29.120 30.300 -1.727 0.000 0.869 91 R HN 0.103 nan 8.270 nan 0.000 0.455 92 F N -1.190 118.720 119.950 -0.066 0.000 2.684 92 F HA 0.354 4.881 4.527 0.000 0.000 0.298 92 F C -0.259 175.629 175.800 0.146 0.000 1.120 92 F CA -0.409 57.600 58.000 0.015 0.000 1.332 92 F CB 0.555 39.555 39.000 -0.001 0.000 0.986 92 F HN -0.107 nan 8.300 nan 0.000 0.524 93 F N 1.320 121.299 119.950 0.048 0.000 3.360 93 F HA 0.274 4.801 4.527 0.000 0.000 0.469 93 F C -3.222 172.573 175.800 -0.007 0.000 0.853 93 F CA -2.733 55.307 58.000 0.066 0.000 1.358 93 F CB -0.266 38.753 39.000 0.032 0.000 2.981 93 F HN -0.167 nan 8.300 nan 0.000 0.626 94 P HA 0.138 nan 4.420 nan 0.000 0.271 94 P C -0.905 176.455 177.300 0.100 0.000 1.244 94 P CA 0.330 63.465 63.100 0.058 0.000 0.793 94 P CB 0.553 32.323 31.700 0.117 0.000 0.984 95 Y N -0.190 120.211 120.300 0.168 0.000 2.504 95 Y HA 0.124 4.674 4.550 0.000 0.000 0.351 95 Y C 0.680 176.763 175.900 0.305 0.000 0.988 95 Y CA -0.119 58.107 58.100 0.210 0.000 1.239 95 Y CB -0.103 38.405 38.460 0.079 0.000 1.128 95 Y HN 0.331 nan 8.280 nan 0.000 0.525 96 Y N 5.521 126.099 120.300 0.462 0.000 2.758 96 Y HA 0.322 4.872 4.550 0.000 0.000 0.351 96 Y C -0.142 175.926 175.900 0.280 0.000 1.214 96 Y CA -0.780 57.486 58.100 0.277 0.000 1.983 96 Y CB -0.750 37.826 38.460 0.193 0.000 2.062 96 Y HN 0.312 nan 8.280 nan 0.000 0.416 97 V N 0.203 120.170 119.914 0.089 0.000 3.114 97 V HA 0.449 4.569 4.120 0.000 0.000 0.308 97 V C -1.210 174.913 176.094 0.049 0.000 1.168 97 V CA -1.088 61.239 62.300 0.044 0.000 1.015 97 V CB 2.019 33.902 31.823 0.101 0.000 1.050 97 V HN 0.399 nan 8.190 nan 0.000 0.433 98 H N 2.184 121.225 119.070 -0.048 0.000 2.638 98 H HA 0.644 5.200 4.556 0.000 0.000 0.303 98 H C -0.413 174.933 175.328 0.030 0.000 1.034 98 H CA 0.473 56.517 56.048 -0.005 0.000 1.225 98 H CB 0.973 30.720 29.762 -0.026 0.000 1.394 98 H HN 1.141 nan 8.280 nan 0.000 0.477 99 T N 5.417 120.199 114.554 0.381 0.000 2.875 99 T HA 0.615 4.965 4.350 0.000 0.000 0.284 99 T C -0.097 174.848 174.700 0.409 0.000 0.995 99 T CA -0.646 61.590 62.100 0.227 0.000 1.060 99 T CB 0.217 69.044 68.868 -0.069 0.000 0.967 99 T HN 0.549 nan 8.240 nan 0.000 0.476 100 I N 5.334 126.045 120.570 0.236 0.000 2.619 100 I HA 0.522 4.692 4.170 0.000 0.000 0.292 100 I C -0.315 175.904 176.117 0.171 0.000 1.100 100 I CA -1.263 60.195 61.300 0.265 0.000 1.043 100 I CB 2.117 40.197 38.000 0.134 0.000 1.239 100 I HN 0.716 nan 8.210 nan 0.000 0.420 101 I N 2.281 122.991 120.570 0.234 0.000 2.892 101 I HA 1.006 5.176 4.170 0.000 0.000 0.306 101 I C -0.880 175.335 176.117 0.162 0.000 1.078 101 I CA -0.616 60.764 61.300 0.133 0.000 1.032 101 I CB 2.292 40.323 38.000 0.052 0.000 1.229 101 I HN 0.588 nan 8.210 nan 0.000 0.435 102 A N 2.577 125.468 122.820 0.120 0.000 2.515 102 A HA 1.014 5.334 4.320 0.000 0.000 0.298 102 A C -0.378 177.270 177.584 0.106 0.000 1.059 102 A CA -0.012 52.093 52.037 0.114 0.000 0.698 102 A CB 1.596 20.646 19.000 0.084 0.000 1.289 102 A HN 1.436 nan 8.150 nan 0.000 0.404 103 G N -0.535 108.325 108.800 0.100 0.000 2.435 103 G HA2 0.534 4.494 3.960 0.000 0.000 0.296 103 G HA3 0.534 4.494 3.960 0.000 0.000 0.296 103 G C -1.934 173.005 174.900 0.066 0.000 1.240 103 G CA -0.589 44.563 45.100 0.087 0.000 0.872 103 G HN 0.917 nan 8.290 nan 0.000 0.480 104 L N 1.536 122.797 121.223 0.064 0.000 2.365 104 L HA 0.441 4.781 4.340 0.000 0.000 0.273 104 L C -0.148 176.756 176.870 0.057 0.000 1.000 104 L CA -1.068 53.798 54.840 0.043 0.000 0.819 104 L CB 2.023 44.106 42.059 0.040 0.000 1.284 104 L HN 0.842 nan 8.230 nan 0.000 0.418 105 D N 0.506 120.935 120.400 0.048 0.000 2.325 105 D HA -0.030 4.610 4.640 0.000 0.000 0.262 105 D C 0.295 176.622 176.300 0.047 0.000 1.263 105 D CA -0.296 53.742 54.000 0.063 0.000 1.020 105 D CB 0.465 41.298 40.800 0.055 0.000 1.117 105 D HN 0.460 nan 8.370 nan 0.000 0.545 106 E N -0.480 119.748 120.200 0.046 0.000 2.335 106 E HA 0.049 4.399 4.350 0.000 0.000 0.191 106 E C -0.749 175.869 176.600 0.029 0.000 1.150 106 E CA -0.112 56.312 56.400 0.039 0.000 1.001 106 E CB -0.281 29.444 29.700 0.042 0.000 1.127 106 E HN 0.155 nan 8.360 nan 0.000 0.462 107 K N -1.865 118.519 120.400 -0.027 0.000 6.995 107 K HA -0.093 4.227 4.320 0.000 0.000 0.597 107 K C 0.067 176.612 176.600 -0.092 0.000 2.558 107 K CA 0.665 56.908 56.287 -0.075 0.000 2.005 107 K CB -1.251 31.197 32.500 -0.086 0.000 2.517 107 K HN 0.339 nan 8.250 nan 0.000 0.266 108 G N 0.360 109.053 108.800 -0.178 0.000 2.441 108 G HA2 0.505 4.465 3.960 0.000 0.000 0.243 108 G HA3 0.505 4.465 3.960 0.000 0.000 0.243 108 G C -0.398 174.407 174.900 -0.158 0.000 1.281 108 G CA 0.348 45.328 45.100 -0.200 0.000 0.854 108 G HN 0.827 nan 8.290 nan 0.000 0.560 109 A N 0.841 123.608 122.820 -0.087 0.000 2.515 109 A HA 0.759 5.079 4.320 0.000 0.000 0.298 109 A C -1.083 176.484 177.584 -0.029 0.000 1.059 109 A CA -0.516 51.479 52.037 -0.070 0.000 0.698 109 A CB 2.155 21.177 19.000 0.036 0.000 1.289 109 A HN 1.214 nan 8.150 nan 0.000 0.404 110 V N 1.572 121.415 119.914 -0.118 0.000 2.686 110 V HA 0.504 4.624 4.120 0.000 0.000 0.306 110 V C -1.610 174.384 176.094 -0.168 0.000 1.065 110 V CA -0.412 61.863 62.300 -0.042 0.000 0.894 110 V CB 1.585 33.381 31.823 -0.046 0.000 1.004 110 V HN 0.821 nan 8.190 nan 0.000 0.424 111 Y N 2.085 122.384 120.300 -0.000 0.000 2.376 111 Y HA 0.658 5.208 4.550 0.000 0.000 0.340 111 Y C 0.409 176.266 175.900 -0.072 0.000 0.965 111 Y CA -0.470 57.578 58.100 -0.086 0.000 1.078 111 Y CB 2.448 40.836 38.460 -0.120 0.000 1.193 111 Y HN 0.681 nan 8.280 nan 0.000 0.452 112 S N 2.975 118.648 115.700 -0.045 0.000 2.500 112 S HA 0.815 5.285 4.470 0.000 0.000 0.301 112 S C -1.285 173.247 174.600 -0.114 0.000 1.092 112 S CA -0.571 57.697 58.200 0.113 0.000 1.030 112 S CB 0.844 64.164 63.200 0.200 0.000 1.031 112 S HN 0.354 nan 8.310 nan 0.000 0.483 113 F N 1.015 121.028 119.950 0.105 0.000 2.594 113 F HA 0.614 5.141 4.527 0.000 0.000 0.335 113 F C 0.664 176.383 175.800 -0.135 0.000 1.058 113 F CA -1.099 56.920 58.000 0.032 0.000 0.981 113 F CB 0.809 39.825 39.000 0.026 0.000 1.289 113 F HN 0.546 nan 8.300 nan 0.000 0.490 114 D N 0.292 120.780 120.400 0.148 0.000 2.388 114 D HA 0.360 5.000 4.640 0.000 0.000 0.254 114 D C -1.870 174.464 176.300 0.058 0.000 1.111 114 D CA -2.133 51.877 54.000 0.016 0.000 0.993 114 D CB 1.589 42.426 40.800 0.062 0.000 1.118 114 D HN 0.083 nan 8.370 nan 0.000 0.502 115 P HA -0.038 nan 4.420 nan 0.000 0.225 115 P C 0.721 178.077 177.300 0.094 0.000 1.156 115 P CA 0.742 63.878 63.100 0.060 0.000 0.787 115 P CB 0.303 32.022 31.700 0.032 0.000 0.802 116 V N -5.809 114.150 119.914 0.076 0.000 3.376 116 V HA 0.608 4.728 4.120 0.000 0.000 0.313 116 V C 1.329 177.541 176.094 0.196 0.000 1.393 116 V CA 0.487 62.826 62.300 0.064 0.000 1.125 116 V CB -0.480 31.338 31.823 -0.008 0.000 1.037 116 V HN 0.267 nan 8.190 nan 0.000 0.440 117 G N -0.064 108.865 108.800 0.215 0.000 2.253 117 G HA2 -0.248 3.712 3.960 0.000 0.000 0.209 117 G HA3 -0.248 3.712 3.960 0.000 0.000 0.209 117 G C 0.403 175.492 174.900 0.315 0.000 0.997 117 G CA 0.142 45.416 45.100 0.290 0.000 0.640 117 G HN 0.820 nan 8.290 nan 0.000 0.496 118 S N 0.867 116.687 115.700 0.200 0.000 2.546 118 S HA 0.538 5.008 4.470 0.000 0.000 0.290 118 S C -0.058 174.627 174.600 0.142 0.000 1.290 118 S CA 0.563 58.831 58.200 0.113 0.000 1.069 118 S CB -0.038 63.179 63.200 0.028 0.000 0.846 118 S HN 1.477 nan 8.310 nan 0.000 0.495 119 Y N 1.571 121.804 120.300 -0.111 0.000 2.562 119 Y HA 0.867 5.417 4.550 0.000 0.000 0.345 119 Y C -0.799 174.977 175.900 -0.206 0.000 1.045 119 Y CA -1.192 56.723 58.100 -0.309 0.000 1.028 119 Y CB 1.271 39.321 38.460 -0.682 0.000 1.297 119 Y HN 0.479 nan 8.280 nan 0.000 0.463 120 E N 1.579 121.693 120.200 -0.142 0.000 2.383 120 E HA 0.427 4.777 4.350 0.000 0.000 0.275 120 E C -1.682 174.812 176.600 -0.177 0.000 0.918 120 E CA -0.960 55.336 56.400 -0.172 0.000 0.764 120 E CB 2.134 31.738 29.700 -0.158 0.000 1.252 120 E HN 0.767 nan 8.360 nan 0.000 0.449 121 R N 1.837 122.158 120.500 -0.299 0.000 2.404 121 R HA 0.490 4.830 4.340 0.000 0.000 0.291 121 R C -0.594 175.502 176.300 -0.340 0.000 1.025 121 R CA -0.079 55.655 56.100 -0.610 0.000 0.991 121 R CB 0.734 30.604 30.300 -0.717 0.000 1.053 121 R HN 0.601 nan 8.270 nan 0.000 0.479 122 E N 1.521 121.537 120.200 -0.306 0.000 2.429 122 E HA 0.037 4.387 4.350 0.000 0.000 0.276 122 E C -0.470 176.044 176.600 -0.143 0.000 0.953 122 E CA -0.768 55.527 56.400 -0.176 0.000 0.787 122 E CB 1.988 31.619 29.700 -0.116 0.000 1.307 122 E HN 0.510 nan 8.360 nan 0.000 0.458 123 Q N 0.177 119.922 119.800 -0.092 0.000 1.994 123 Q HA -0.008 4.332 4.340 0.000 0.000 0.198 123 Q C 0.221 176.195 176.000 -0.043 0.000 0.976 123 Q CA 1.478 57.249 55.803 -0.053 0.000 0.828 123 Q CB 0.178 28.909 28.738 -0.011 0.000 0.894 123 Q HN 0.608 nan 8.270 nan 0.000 0.432 124 C N -1.076 118.198 119.300 -0.043 0.000 2.985 124 C HA 0.925 5.385 4.460 0.000 0.000 0.314 124 C C -1.354 173.621 174.990 -0.025 0.000 1.215 124 C CA -1.192 57.809 59.018 -0.028 0.000 1.414 124 C CB 1.796 29.517 27.740 -0.032 0.000 1.842 124 C HN 0.487 nan 8.230 nan 0.000 0.477 125 R N 1.848 122.345 120.500 -0.005 0.000 2.563 125 R HA 0.728 5.068 4.340 0.000 0.000 0.262 125 R C -1.156 175.144 176.300 -0.001 0.000 1.128 125 R CA 0.405 56.508 56.100 0.004 0.000 0.969 125 R CB 0.999 31.315 30.300 0.026 0.000 1.251 125 R HN 1.866 nan 8.270 nan 0.000 0.442 126 A N 1.993 124.802 122.820 -0.018 0.000 2.312 126 A HA 0.885 5.205 4.320 0.000 0.000 0.328 126 A C -0.351 177.155 177.584 -0.129 0.000 1.158 126 A CA -0.246 51.755 52.037 -0.061 0.000 0.821 126 A CB 1.460 20.417 19.000 -0.071 0.000 1.170 126 A HN 0.942 nan 8.150 nan 0.000 0.490 127 G N -0.824 107.831 108.800 -0.242 0.000 2.667 127 G HA2 0.797 4.757 3.960 0.000 0.000 0.298 127 G HA3 0.797 4.757 3.960 0.000 0.000 0.298 127 G C -0.048 174.697 174.900 -0.257 0.000 1.377 127 G CA 0.126 44.950 45.100 -0.459 0.000 0.964 127 G HN 2.270 nan 8.290 nan 0.000 0.493 128 G N -0.467 108.237 108.800 -0.160 0.000 2.396 128 G HA2 0.384 4.344 3.960 0.000 0.000 0.254 128 G HA3 0.384 4.344 3.960 0.000 0.000 0.254 128 G C 1.158 175.983 174.900 -0.125 0.000 1.248 128 G CA 0.709 45.742 45.100 -0.112 0.000 1.033 128 G HN 1.920 nan 8.290 nan 0.000 0.502 129 A N -0.282 122.430 122.820 -0.180 0.000 1.834 129 A HA 0.334 4.654 4.320 0.000 0.000 0.216 129 A C 2.721 180.052 177.584 -0.422 0.000 1.203 129 A CA 3.792 55.644 52.037 -0.309 0.000 0.621 129 A CB -1.123 17.584 19.000 -0.489 0.000 0.841 129 A HN 2.492 nan 8.150 nan 0.000 0.446 130 A N -0.637 121.868 122.820 -0.525 0.000 2.268 130 A HA 0.502 4.822 4.320 0.000 0.000 0.221 130 A C 1.905 179.360 177.584 -0.215 0.000 1.287 130 A CA 1.115 52.935 52.037 -0.362 0.000 0.902 130 A CB -0.993 17.785 19.000 -0.370 0.000 0.877 130 A HN 0.999 nan 8.150 nan 0.000 0.487 131 A N 0.707 123.428 122.820 -0.166 0.000 1.883 131 A HA -0.161 4.159 4.320 0.000 0.000 0.217 131 A C 2.456 180.002 177.584 -0.063 0.000 1.186 131 A CA 2.163 54.137 52.037 -0.106 0.000 0.624 131 A CB -0.996 17.967 19.000 -0.061 0.000 0.822 131 A HN 1.038 nan 8.150 nan 0.000 0.444 132 S N -0.793 114.883 115.700 -0.039 0.000 2.469 132 S HA -0.040 4.430 4.470 0.000 0.000 0.238 132 S C 1.454 176.045 174.600 -0.016 0.000 0.998 132 S CA 1.452 59.644 58.200 -0.013 0.000 0.957 132 S CB -0.321 62.883 63.200 0.006 0.000 0.764 132 S HN 0.264 nan 8.310 nan 0.000 0.514 133 L N 0.632 121.831 121.223 -0.040 0.000 2.253 133 L HA 0.296 4.636 4.340 0.000 0.000 0.205 133 L C 2.333 179.171 176.870 -0.052 0.000 1.078 133 L CA 0.827 55.639 54.840 -0.046 0.000 0.805 133 L CB -0.376 41.646 42.059 -0.061 0.000 0.963 133 L HN 0.275 nan 8.230 nan 0.000 0.459 134 I N -1.558 118.967 120.570 -0.076 0.000 2.235 134 I HA -0.171 3.999 4.170 0.000 0.000 0.241 134 I C 2.385 178.535 176.117 0.054 0.000 1.085 134 I CA 0.836 62.117 61.300 -0.030 0.000 1.378 134 I CB -0.632 37.297 38.000 -0.119 0.000 1.076 134 I HN 0.215 nan 8.210 nan 0.000 0.415 135 M N 0.828 120.432 119.600 0.007 0.000 2.151 135 M HA -0.179 4.301 4.480 0.000 0.000 0.256 135 M C -0.004 176.308 176.300 0.021 0.000 1.072 135 M CA 2.379 57.684 55.300 0.007 0.000 1.090 135 M CB -2.752 29.845 32.600 -0.005 0.000 1.294 135 M HN 0.038 nan 8.290 nan 0.000 0.415 136 P HA -0.199 nan 4.420 nan 0.000 0.216 136 P C 1.686 179.031 177.300 0.076 0.000 1.154 136 P CA 1.217 64.342 63.100 0.041 0.000 0.865 136 P CB -0.375 31.353 31.700 0.047 0.000 0.789 137 F N -0.025 119.893 119.950 -0.053 0.000 2.095 137 F HA -0.179 4.348 4.527 0.000 0.000 0.298 137 F C 1.823 177.581 175.800 -0.070 0.000 1.104 137 F CA 1.450 59.417 58.000 -0.055 0.000 1.232 137 F CB -1.077 37.889 39.000 -0.058 0.000 0.987 137 F HN -0.239 nan 8.300 nan 0.000 0.475 138 L N 0.511 121.640 121.223 -0.156 0.000 2.093 138 L HA -0.188 4.152 4.340 0.000 0.000 0.208 138 L C 2.152 178.865 176.870 -0.262 0.000 1.085 138 L CA 1.584 56.260 54.840 -0.273 0.000 0.755 138 L CB -1.368 40.619 42.059 -0.121 0.000 0.904 138 L HN 0.129 nan 8.230 nan 0.000 0.435 139 D N -1.033 119.269 120.400 -0.162 0.000 2.144 139 D HA -0.215 4.425 4.640 0.000 0.000 0.199 139 D C 1.932 178.120 176.300 -0.186 0.000 0.984 139 D CA 1.107 55.020 54.000 -0.145 0.000 0.834 139 D CB -0.132 40.622 40.800 -0.077 0.000 0.955 139 D HN 0.476 nan 8.370 nan 0.000 0.465 140 N N 0.029 118.614 118.700 -0.191 0.000 2.173 140 N HA -0.105 4.635 4.740 0.000 0.000 0.184 140 N C 1.331 176.674 175.510 -0.279 0.000 1.025 140 N CA 0.616 53.565 53.050 -0.169 0.000 0.852 140 N CB 0.301 38.736 38.487 -0.088 0.000 0.998 140 N HN 0.033 nan 8.380 nan 0.000 0.427 141 Q N 0.092 119.606 119.800 -0.477 0.000 2.392 141 Q HA 0.113 4.453 4.340 0.000 0.000 0.203 141 Q C 1.533 177.125 176.000 -0.680 0.000 0.917 141 Q CA 0.267 55.751 55.803 -0.532 0.000 0.939 141 Q CB 1.089 29.402 28.738 -0.709 0.000 1.063 141 Q HN 0.292 nan 8.270 nan 0.000 0.516 142 V N 0.498 120.000 119.914 -0.687 0.000 3.307 142 V HA 0.086 4.206 4.120 0.000 0.000 0.244 142 V C 1.010 176.580 176.094 -0.874 0.000 1.196 142 V CA 0.607 62.482 62.300 -0.708 0.000 1.132 142 V CB 0.264 31.842 31.823 -0.408 0.000 0.875 142 V HN 0.265 nan 8.190 nan 0.000 0.468 143 N N -0.734 117.559 118.700 -0.679 0.000 2.177 143 N HA 0.184 4.924 4.740 0.000 0.000 0.218 143 N C 0.742 176.067 175.510 -0.308 0.000 1.182 143 N CA 0.126 52.903 53.050 -0.455 0.000 0.882 143 N CB 1.077 39.431 38.487 -0.221 0.000 1.052 143 N HN 0.300 nan 8.380 nan 0.000 0.519 144 F N 0.165 120.033 119.950 -0.136 0.000 2.454 144 F HA -0.385 4.142 4.527 0.000 0.000 0.636 144 F C 0.569 176.322 175.800 -0.078 0.000 0.602 144 F CA 1.558 59.494 58.000 -0.107 0.000 1.049 144 F CB -1.279 37.662 39.000 -0.098 0.000 1.471 144 F HN 0.112 nan 8.300 nan 0.000 0.254 145 Y N 0.656 121.030 120.300 0.124 0.000 2.446 145 Y HA 0.629 5.179 4.550 0.000 0.000 0.338 145 Y C 0.074 176.046 175.900 0.121 0.000 1.055 145 Y CA -1.413 56.755 58.100 0.112 0.000 1.101 145 Y CB 1.016 39.512 38.460 0.060 0.000 1.221 145 Y HN 0.088 nan 8.280 nan 0.000 0.460 146 L N 3.355 124.748 121.223 0.284 0.000 2.436 146 L HA 0.383 4.723 4.340 0.000 0.000 0.265 146 L C 0.371 177.517 176.870 0.460 0.000 1.168 146 L CA -0.584 54.437 54.840 0.302 0.000 0.815 146 L CB 0.540 42.702 42.059 0.171 0.000 1.109 146 L HN 0.656 nan 8.230 nan 0.000 0.462 147 S N 0.325 116.198 115.700 0.289 0.000 2.654 147 S HA 0.213 4.683 4.470 0.000 0.000 0.283 147 S C 0.817 175.449 174.600 0.053 0.000 1.180 147 S CA -0.753 57.565 58.200 0.197 0.000 1.021 147 S CB 1.920 65.161 63.200 0.069 0.000 1.018 147 S HN 0.451 nan 8.310 nan 0.000 0.532 148 V N 1.408 121.006 119.914 -0.526 0.000 2.380 148 V HA -0.224 3.896 4.120 0.000 0.000 0.251 148 V C 2.239 178.204 176.094 -0.215 0.000 1.063 148 V CA 2.656 64.482 62.300 -0.790 0.000 1.055 148 V CB -1.116 30.062 31.823 -1.075 0.000 0.657 148 V HN 0.968 nan 8.190 nan 0.000 0.455 149 E N -0.107 120.010 120.200 -0.138 0.000 2.051 149 E HA -0.229 4.121 4.350 0.000 0.000 0.192 149 E C 2.152 178.749 176.600 -0.004 0.000 0.991 149 E CA 1.530 57.898 56.400 -0.052 0.000 0.799 149 E CB -0.331 29.347 29.700 -0.036 0.000 0.748 149 E HN 0.696 nan 8.360 nan 0.000 0.449 150 E N 0.310 120.526 120.200 0.026 0.000 2.072 150 E HA -0.115 4.235 4.350 0.000 0.000 0.191 150 E C 1.909 178.546 176.600 0.062 0.000 0.985 150 E CA 0.778 57.207 56.400 0.048 0.000 0.801 150 E CB -0.192 29.550 29.700 0.069 0.000 0.750 150 E HN 0.094 nan 8.360 nan 0.000 0.452 151 V N 1.105 121.086 119.914 0.112 0.000 2.295 151 V HA -0.247 3.873 4.120 0.000 0.000 0.246 151 V C 2.380 178.531 176.094 0.095 0.000 1.049 151 V CA 1.660 64.048 62.300 0.147 0.000 1.024 151 V CB -0.458 31.557 31.823 0.319 0.000 0.648 151 V HN 0.362 nan 8.190 nan 0.000 0.447 152 I N -0.229 120.376 120.570 0.059 0.000 2.423 152 I HA -0.259 3.911 4.170 0.000 0.000 0.254 152 I C 2.415 178.515 176.117 -0.028 0.000 1.151 152 I CA 1.685 62.993 61.300 0.014 0.000 1.421 152 I CB -0.807 37.192 38.000 -0.003 0.000 1.079 152 I HN 0.420 nan 8.210 nan 0.000 0.431 153 K N 0.810 121.205 120.400 -0.007 0.000 2.007 153 K HA -0.079 4.241 4.320 0.000 0.000 0.206 153 K C 2.169 178.795 176.600 0.044 0.000 1.047 153 K CA 0.995 57.275 56.287 -0.011 0.000 0.937 153 K CB -0.164 32.342 32.500 0.010 0.000 0.718 153 K HN 0.234 nan 8.250 nan 0.000 0.438 154 L N 1.029 122.300 121.223 0.079 0.000 2.079 154 L HA -0.216 4.124 4.340 0.000 0.000 0.210 154 L C 2.370 179.365 176.870 0.208 0.000 1.081 154 L CA 0.938 55.871 54.840 0.156 0.000 0.752 154 L CB -0.606 41.479 42.059 0.043 0.000 0.896 154 L HN 0.021 nan 8.230 nan 0.000 0.433 155 V N -0.201 119.797 119.914 0.140 0.000 2.261 155 V HA -0.276 3.844 4.120 0.000 0.000 0.246 155 V C 2.599 178.814 176.094 0.201 0.000 1.047 155 V CA 1.781 64.195 62.300 0.190 0.000 1.015 155 V CB -0.629 31.255 31.823 0.102 0.000 0.642 155 V HN 0.414 nan 8.190 nan 0.000 0.446 156 R N 0.056 120.565 120.500 0.015 0.000 2.083 156 R HA -0.179 4.161 4.340 0.000 0.000 0.237 156 R C 2.091 178.408 176.300 0.028 0.000 1.137 156 R CA 1.866 57.927 56.100 -0.066 0.000 0.951 156 R CB -0.536 29.598 30.300 -0.276 0.000 0.851 156 R HN 0.506 nan 8.270 nan 0.000 0.434 157 D N 0.035 120.457 120.400 0.036 0.000 2.144 157 D HA -0.082 4.558 4.640 0.000 0.000 0.199 157 D C 1.924 178.184 176.300 -0.067 0.000 0.984 157 D CA 1.092 55.087 54.000 -0.010 0.000 0.834 157 D CB -0.197 40.621 40.800 0.031 0.000 0.955 157 D HN 0.017 nan 8.370 nan 0.000 0.465 158 S N -0.239 115.497 115.700 0.061 0.000 2.359 158 S HA -0.131 4.339 4.470 0.000 0.000 0.224 158 S C 1.724 176.246 174.600 -0.130 0.000 1.035 158 S CA 0.800 58.984 58.200 -0.027 0.000 1.018 158 S CB -0.254 63.035 63.200 0.149 0.000 0.876 158 S HN 0.197 nan 8.310 nan 0.000 0.448 159 F N 1.777 121.691 119.950 -0.060 0.000 2.187 159 F HA -0.054 4.473 4.527 0.000 0.000 0.295 159 F C 2.916 178.675 175.800 -0.067 0.000 1.091 159 F CA 1.375 59.340 58.000 -0.058 0.000 1.308 159 F CB -1.235 37.738 39.000 -0.046 0.000 1.030 159 F HN 0.259 nan 8.300 nan 0.000 0.487 160 T N -3.400 111.203 114.554 0.081 0.000 2.833 160 T HA -0.153 4.197 4.350 0.000 0.000 0.269 160 T C 2.163 176.840 174.700 -0.040 0.000 1.054 160 T CA 1.557 63.665 62.100 0.013 0.000 1.135 160 T CB -0.742 68.116 68.868 -0.017 0.000 0.869 160 T HN 0.108 nan 8.240 nan 0.000 0.466 161 S N 1.739 117.378 115.700 -0.101 0.000 2.345 161 S HA 0.158 4.628 4.470 0.000 0.000 0.220 161 S C 2.679 177.211 174.600 -0.114 0.000 1.031 161 S CA 0.916 59.030 58.200 -0.144 0.000 0.996 161 S CB -0.872 62.170 63.200 -0.263 0.000 0.882 161 S HN 0.749 nan 8.310 nan 0.000 0.445 162 A N 1.187 123.921 122.820 -0.143 0.000 1.908 162 A HA -0.145 4.175 4.320 0.000 0.000 0.218 162 A C 2.276 179.840 177.584 -0.032 0.000 1.181 162 A CA 2.162 54.124 52.037 -0.125 0.000 0.627 162 A CB -1.428 17.412 19.000 -0.267 0.000 0.818 162 A HN 0.480 nan 8.150 nan 0.000 0.445 163 T N -0.009 114.539 114.554 -0.010 0.000 2.803 163 T HA -0.121 4.229 4.350 0.000 0.000 0.269 163 T C 1.747 176.463 174.700 0.026 0.000 1.052 163 T CA 1.513 63.634 62.100 0.036 0.000 1.136 163 T CB -0.208 68.691 68.868 0.052 0.000 0.864 163 T HN 0.496 nan 8.240 nan 0.000 0.467 164 E N 0.846 121.046 120.200 0.000 0.000 2.107 164 E HA 0.009 4.359 4.350 0.000 0.000 0.191 164 E C 2.181 178.780 176.600 -0.002 0.000 0.982 164 E CA 0.825 57.221 56.400 -0.006 0.000 0.809 164 E CB 0.026 29.710 29.700 -0.026 0.000 0.756 164 E HN 0.307 nan 8.360 nan 0.000 0.459 165 R N -0.342 120.159 120.500 0.001 0.000 2.365 165 R HA 0.148 4.488 4.340 0.000 0.000 0.223 165 R C 0.101 176.405 176.300 0.007 0.000 0.899 165 R CA 0.017 56.116 56.100 -0.002 0.000 1.059 165 R CB 0.121 30.414 30.300 -0.012 0.000 1.086 165 R HN 0.158 nan 8.270 nan 0.000 0.522 166 H N 0.759 119.809 119.070 -0.034 0.000 2.646 166 H HA 0.205 4.761 4.556 0.000 0.000 0.328 166 H C 1.568 176.885 175.328 -0.017 0.000 0.998 166 H CA -0.329 55.700 56.048 -0.031 0.000 1.225 166 H CB 1.064 30.797 29.762 -0.049 0.000 1.457 166 H HN -0.014 nan 8.280 nan 0.000 0.505 167 I N 0.889 121.411 120.570 -0.080 0.000 2.916 167 I HA -0.116 4.054 4.170 0.000 0.000 0.267 167 I C 0.624 176.796 176.117 0.093 0.000 1.263 167 I CA 1.120 62.423 61.300 0.006 0.000 1.471 167 I CB 0.036 38.006 38.000 -0.049 0.000 1.089 167 I HN 0.577 nan 8.210 nan 0.000 0.468 168 Q N 1.017 120.982 119.800 0.275 0.000 2.319 168 Q HA 0.300 4.640 4.340 0.000 0.000 0.202 168 Q C -0.168 175.913 176.000 0.135 0.000 0.896 168 Q CA -0.045 55.876 55.803 0.197 0.000 0.942 168 Q CB 1.197 30.063 28.738 0.214 0.000 1.083 168 Q HN 0.397 nan 8.270 nan 0.000 0.510 169 V N 0.352 120.352 119.914 0.144 0.000 2.448 169 V HA 0.800 4.920 4.120 0.000 0.000 0.295 169 V C 0.355 176.512 176.094 0.106 0.000 1.025 169 V CA -0.264 62.092 62.300 0.093 0.000 0.859 169 V CB 1.333 33.174 31.823 0.030 0.000 0.988 169 V HN 0.385 nan 8.190 nan 0.000 0.431 170 G N 2.568 111.440 108.800 0.120 0.000 2.367 170 G HA2 0.431 4.391 3.960 0.000 0.000 0.272 170 G HA3 0.431 4.391 3.960 0.000 0.000 0.272 170 G C -0.614 174.357 174.900 0.118 0.000 1.271 170 G CA 0.347 45.513 45.100 0.110 0.000 0.893 170 G HN 0.494 nan 8.290 nan 0.000 0.485 171 D N -1.235 119.230 120.400 0.108 0.000 3.958 171 D HA -0.157 4.483 4.640 0.000 0.000 0.210 171 D C 0.865 177.263 176.300 0.163 0.000 1.329 171 D CA 3.538 57.619 54.000 0.135 0.000 2.355 171 D CB -1.379 39.513 40.800 0.153 0.000 1.233 171 D HN 1.931 nan 8.370 nan 0.000 0.407 172 G N -0.495 108.411 108.800 0.177 0.000 2.632 172 G HA2 0.520 4.480 3.960 0.000 0.000 0.292 172 G HA3 0.520 4.480 3.960 0.000 0.000 0.292 172 G C -2.193 172.764 174.900 0.096 0.000 1.465 172 G CA -0.264 44.931 45.100 0.158 0.000 0.824 172 G HN 0.324 nan 8.290 nan 0.000 0.509 173 L N 0.328 121.481 121.223 -0.117 0.000 2.372 173 L HA 0.827 5.167 4.340 0.000 0.000 0.274 173 L C -0.450 176.424 176.870 0.007 0.000 0.988 173 L CA -0.845 53.899 54.840 -0.160 0.000 0.833 173 L CB 1.824 43.705 42.059 -0.297 0.000 1.236 173 L HN 0.653 nan 8.230 nan 0.000 0.410 174 E N 5.092 125.340 120.200 0.080 0.000 2.145 174 E HA 0.624 4.974 4.350 0.000 0.000 0.270 174 E C -1.418 175.191 176.600 0.016 0.000 0.906 174 E CA -0.452 56.056 56.400 0.181 0.000 0.761 174 E CB 1.126 30.947 29.700 0.202 0.000 1.116 174 E HN 0.702 nan 8.360 nan 0.000 0.408 175 I N 4.342 124.944 120.570 0.054 0.000 2.474 175 I HA 0.335 4.505 4.170 0.000 0.000 0.294 175 I C -1.004 175.140 176.117 0.045 0.000 1.005 175 I CA -1.133 60.183 61.300 0.028 0.000 1.113 175 I CB 1.400 39.436 38.000 0.059 0.000 1.289 175 I HN 0.415 nan 8.210 nan 0.000 0.436 176 L N 6.613 127.858 121.223 0.038 0.000 2.341 176 L HA 0.535 4.875 4.340 0.000 0.000 0.278 176 L C -0.733 176.180 176.870 0.072 0.000 1.005 176 L CA -0.261 54.607 54.840 0.046 0.000 0.818 176 L CB 1.578 43.657 42.059 0.033 0.000 1.259 176 L HN 0.350 nan 8.230 nan 0.000 0.418 177 I N 3.959 124.575 120.570 0.076 0.000 2.378 177 I HA 0.456 4.626 4.170 0.000 0.000 0.291 177 I C -0.484 175.695 176.117 0.104 0.000 0.992 177 I CA -0.512 60.851 61.300 0.105 0.000 1.154 177 I CB 1.892 39.938 38.000 0.076 0.000 1.315 177 I HN 0.096 nan 8.210 nan 0.000 0.448 178 V N 5.558 125.553 119.914 0.137 0.000 2.370 178 V HA 0.701 4.821 4.120 0.000 0.000 0.283 178 V C 0.310 176.490 176.094 0.143 0.000 1.023 178 V CA -0.362 62.008 62.300 0.117 0.000 0.857 178 V CB 1.233 33.117 31.823 0.101 0.000 0.985 178 V HN 0.933 nan 8.190 nan 0.000 0.443 179 T N 1.811 116.431 114.554 0.109 0.000 2.742 179 T HA 0.619 4.969 4.350 0.000 0.000 0.282 179 T C -0.174 174.571 174.700 0.075 0.000 1.025 179 T CA -1.019 61.147 62.100 0.110 0.000 1.020 179 T CB 1.811 70.731 68.868 0.087 0.000 1.317 179 T HN 0.654 nan 8.240 nan 0.000 0.538 183 G N 0.327 109.149 108.800 0.037 0.000 2.396 183 G HA2 -0.044 3.916 3.960 0.000 0.000 0.254 183 G HA3 -0.044 3.916 3.960 0.000 0.000 0.254 183 G C -1.102 173.825 174.900 0.045 0.000 1.248 183 G CA -0.394 44.728 45.100 0.037 0.000 1.033 183 G HN 0.159 nan 8.290 nan 0.000 0.502 184 V N 0.975 120.915 119.914 0.043 0.000 2.435 184 V HA 0.795 4.915 4.120 0.000 0.000 0.290 184 V C 0.618 176.734 176.094 0.038 0.000 1.030 184 V CA -0.391 61.938 62.300 0.048 0.000 0.881 184 V CB 1.513 33.368 31.823 0.053 0.000 0.983 184 V HN 0.920 nan 8.190 nan 0.000 0.445 185 R N 3.287 123.810 120.500 0.038 0.000 2.750 185 R HA 0.636 4.976 4.340 0.000 0.000 0.281 185 R C -0.982 175.336 176.300 0.031 0.000 0.972 185 R CA -0.822 55.294 56.100 0.027 0.000 0.912 185 R CB 2.014 32.326 30.300 0.021 0.000 1.187 185 R HN 0.712 nan 8.270 nan 0.000 0.464 186 K N 1.688 122.102 120.400 0.022 0.000 2.208 186 K HA 0.385 4.705 4.320 0.000 0.000 0.247 186 K C -1.009 175.604 176.600 0.021 0.000 0.953 186 K CA -0.728 55.575 56.287 0.027 0.000 0.837 186 K CB 2.063 34.575 32.500 0.020 0.000 1.131 186 K HN 0.503 nan 8.250 nan 0.000 0.431 187 E N 1.369 121.592 120.200 0.039 0.000 2.331 187 E HA 0.342 4.692 4.350 0.000 0.000 0.275 187 E C -1.767 174.843 176.600 0.016 0.000 0.895 187 E CA -0.763 55.632 56.400 -0.009 0.000 0.753 187 E CB 2.144 31.885 29.700 0.068 0.000 1.216 187 E HN 0.304 nan 8.360 nan 0.000 0.434 188 F N 2.439 122.153 119.950 -0.392 0.000 2.569 188 F HA 0.527 5.054 4.527 0.000 0.000 0.312 188 F C -1.948 173.488 175.800 -0.607 0.000 1.109 188 F CA -0.514 57.295 58.000 -0.318 0.000 0.919 188 F CB 1.144 40.028 39.000 -0.193 0.000 1.211 188 F HN 0.372 nan 8.300 nan 0.000 0.446 189 Y N 3.254 122.951 120.300 -1.005 0.000 2.492 189 Y HA 0.397 4.947 4.550 0.000 0.000 0.346 189 Y C -0.157 175.130 175.900 -1.023 0.000 0.997 189 Y CA -1.140 56.489 58.100 -0.786 0.000 1.025 189 Y CB 1.590 39.823 38.460 -0.377 0.000 1.263 189 Y HN 0.468 nan 8.280 nan 0.000 0.454 190 E N 3.057 122.968 120.200 -0.482 0.000 2.392 190 E HA 0.429 4.779 4.350 0.000 0.000 0.259 190 E C -1.009 175.526 176.600 -0.110 0.000 1.108 190 E CA -0.247 55.995 56.400 -0.263 0.000 0.916 190 E CB 1.279 30.932 29.700 -0.077 0.000 0.989 190 E HN 0.507 nan 8.360 nan 0.000 0.432 191 L N 1.472 122.678 121.223 -0.028 0.000 2.422 191 L HA 0.327 4.667 4.340 0.000 0.000 0.264 191 L C -0.089 176.806 176.870 0.042 0.000 0.984 191 L CA -1.014 53.837 54.840 0.019 0.000 0.819 191 L CB 2.016 44.107 42.059 0.054 0.000 1.330 191 L HN 0.298 nan 8.230 nan 0.000 0.410 192 K N 1.585 122.008 120.400 0.038 0.000 2.513 192 K HA -0.107 4.213 4.320 0.000 0.000 0.275 192 K C 0.461 177.094 176.600 0.055 0.000 1.025 192 K CA 0.562 56.873 56.287 0.041 0.000 1.125 192 K CB 0.434 32.954 32.500 0.033 0.000 0.843 192 K HN 0.445 nan 8.250 nan 0.000 0.486 193 R N 1.813 122.346 120.500 0.055 0.000 2.320 193 R HA -0.034 4.306 4.340 0.000 0.000 0.211 193 R C 0.348 176.683 176.300 0.058 0.000 0.931 193 R CA 0.099 56.237 56.100 0.063 0.000 1.071 193 R CB -0.114 30.224 30.300 0.064 0.000 1.025 193 R HN 0.681 nan 8.270 nan 0.000 0.495 194 D N 0.000 120.431 120.400 0.051 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.030 54.000 0.049 0.000 0.868 194 D CB 0.000 40.824 40.800 0.039 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683