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 1jnh_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LARPGASVKL ScRTSGYSFT TYWMQWVRQR PGQGLEWIAA DATA SEQUENCE IYPGDDDARY TQKFKGKATL TADRSSSIVY LQLNSLTSED SAVYScSRGR DATA SEQUENCE SLYYTMDYWG QGTSVTVXXX TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVSWN TGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVP 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 0.000 176.503 176.600 -0.161 0.000 1.382 1 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 2 V N 3.630 123.337 119.914 -0.344 0.000 2.509 2 V HA 0.496 4.616 4.120 -0.000 0.000 0.284 2 V C 0.079 175.887 176.094 -0.476 0.000 1.047 2 V CA 0.010 62.050 62.300 -0.433 0.000 0.952 2 V CB 1.402 32.754 31.823 -0.785 0.000 0.988 2 V HN 0.181 nan 8.190 nan 0.000 0.469 3 Q N 4.618 124.296 119.800 -0.203 0.000 2.472 3 Q HA 0.719 5.059 4.340 -0.000 0.000 0.281 3 Q C -1.972 174.007 176.000 -0.037 0.000 0.997 3 Q CA -1.003 54.726 55.803 -0.123 0.000 0.828 3 Q CB 2.492 31.166 28.738 -0.106 0.000 1.443 3 Q HN 0.534 nan 8.270 nan 0.000 0.390 4 L N 1.785 123.002 121.223 -0.011 0.000 2.377 4 L HA 0.457 4.797 4.340 -0.000 0.000 0.270 4 L C -0.832 176.022 176.870 -0.028 0.000 0.991 4 L CA -0.456 54.374 54.840 -0.016 0.000 0.851 4 L CB 2.033 44.086 42.059 -0.010 0.000 1.218 4 L HN 0.680 nan 8.230 nan 0.000 0.420 5 Q N 3.575 123.348 119.800 -0.046 0.000 2.340 5 Q HA 0.355 4.695 4.340 -0.000 0.000 0.259 5 Q C -0.881 175.099 176.000 -0.034 0.000 0.964 5 Q CA -0.476 55.303 55.803 -0.039 0.000 0.900 5 Q CB 1.400 30.108 28.738 -0.051 0.000 1.228 5 Q HN 0.552 nan 8.270 nan 0.000 0.449 6 Q N 0.953 120.746 119.800 -0.011 0.000 2.199 6 Q HA 0.347 4.687 4.340 -0.000 0.000 0.232 6 Q C -0.055 175.958 176.000 0.021 0.000 0.969 6 Q CA -0.606 55.212 55.803 0.026 0.000 0.925 6 Q CB 1.405 30.178 28.738 0.058 0.000 1.198 6 Q HN 0.761 nan 8.270 nan 0.000 0.494 7 S N -0.335 115.388 115.700 0.038 0.000 2.600 7 S HA 0.362 4.832 4.470 -0.000 0.000 0.265 7 S C 0.496 175.105 174.600 0.014 0.000 1.325 7 S CA -0.433 57.773 58.200 0.009 0.000 1.002 7 S CB 0.628 63.827 63.200 -0.001 0.000 0.921 7 S HN 0.692 nan 8.310 nan 0.000 0.554 8 G N 0.297 109.094 108.800 -0.006 0.000 2.636 8 G HA2 0.501 4.461 3.960 -0.000 0.000 0.246 8 G HA3 0.501 4.461 3.960 -0.000 0.000 0.246 8 G C 0.479 175.377 174.900 -0.005 0.000 1.216 8 G CA -0.469 44.624 45.100 -0.012 0.000 0.854 8 G HN 1.338 nan 8.290 nan 0.000 0.572 9 A N -0.152 122.661 122.820 -0.012 0.000 2.599 9 A HA 0.383 4.703 4.320 -0.000 0.000 0.240 9 A C 0.419 177.996 177.584 -0.011 0.000 1.109 9 A CA 0.992 53.026 52.037 -0.006 0.000 0.798 9 A CB 0.139 19.119 19.000 -0.032 0.000 1.050 9 A HN 0.747 nan 8.150 nan 0.000 0.518 10 E N -1.032 119.170 120.200 0.003 0.000 2.321 10 E HA 0.563 4.913 4.350 -0.000 0.000 0.278 10 E C -1.593 175.018 176.600 0.017 0.000 0.902 10 E CA -0.385 56.016 56.400 0.002 0.000 0.758 10 E CB 1.605 31.307 29.700 0.003 0.000 1.213 10 E HN 0.545 nan 8.360 nan 0.000 0.426 11 L N 3.248 124.481 121.223 0.017 0.000 2.353 11 L HA 0.840 5.179 4.340 -0.000 0.000 0.270 11 L C -1.238 175.669 176.870 0.062 0.000 1.003 11 L CA -0.490 54.383 54.840 0.055 0.000 0.862 11 L CB 0.776 42.870 42.059 0.059 0.000 1.221 11 L HN 0.702 nan 8.230 nan 0.000 0.430 12 A N 5.373 128.233 122.820 0.066 0.000 2.340 12 A HA 0.766 5.086 4.320 -0.000 0.000 0.331 12 A C -0.317 177.306 177.584 0.066 0.000 1.140 12 A CA -0.869 51.199 52.037 0.052 0.000 0.801 12 A CB 1.143 20.160 19.000 0.029 0.000 1.234 12 A HN 0.707 nan 8.150 nan 0.000 0.469 13 R N 0.699 121.232 120.500 0.055 0.000 2.827 13 R HA 0.237 4.577 4.340 -0.000 0.000 0.269 13 R C -2.698 173.633 176.300 0.052 0.000 1.048 13 R CA -1.467 54.665 56.100 0.054 0.000 1.173 13 R CB -0.988 29.336 30.300 0.041 0.000 1.070 13 R HN 0.368 nan 8.270 nan 0.000 0.498 14 P HA 0.119 nan 4.420 nan 0.000 0.276 14 P C 0.451 177.776 177.300 0.041 0.000 1.230 14 P CA 0.446 63.576 63.100 0.050 0.000 0.776 14 P CB 0.681 32.409 31.700 0.046 0.000 0.888 15 G N 1.386 110.212 108.800 0.043 0.000 2.148 15 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.254 15 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.254 15 G C 0.490 175.407 174.900 0.029 0.000 0.981 15 G CA 0.194 45.316 45.100 0.036 0.000 0.670 15 G HN 0.822 nan 8.290 nan 0.000 0.528 16 A N -0.804 122.033 122.820 0.028 0.000 2.450 16 A HA 0.925 5.245 4.320 -0.000 0.000 0.281 16 A C 0.743 178.333 177.584 0.010 0.000 1.372 16 A CA 0.764 52.812 52.037 0.019 0.000 0.886 16 A CB 1.027 20.039 19.000 0.020 0.000 1.462 16 A HN 1.533 nan 8.150 nan 0.000 0.514 17 S N -2.295 113.405 115.700 -0.001 0.000 2.599 17 S HA 0.725 5.195 4.470 -0.000 0.000 0.294 17 S C -1.024 173.557 174.600 -0.031 0.000 1.094 17 S CA -0.262 57.928 58.200 -0.017 0.000 0.931 17 S CB 1.225 64.415 63.200 -0.016 0.000 1.093 17 S HN 1.306 nan 8.310 nan 0.000 0.488 18 V N 1.632 121.509 119.914 -0.061 0.000 3.114 18 V HA 0.671 4.791 4.120 -0.000 0.000 0.308 18 V C -0.942 175.091 176.094 -0.102 0.000 1.168 18 V CA -1.044 61.208 62.300 -0.079 0.000 1.015 18 V CB 1.937 33.695 31.823 -0.109 0.000 1.050 18 V HN 0.880 nan 8.190 nan 0.000 0.433 19 K N 2.263 122.614 120.400 -0.082 0.000 2.621 19 K HA 0.622 4.941 4.320 -0.000 0.000 0.233 19 K C -1.110 175.443 176.600 -0.078 0.000 0.972 19 K CA -0.483 55.764 56.287 -0.067 0.000 0.988 19 K CB 0.946 33.453 32.500 0.012 0.000 1.187 19 K HN 0.709 nan 8.250 nan 0.000 0.471 20 L N 1.538 122.649 121.223 -0.186 0.000 2.479 20 L HA 0.475 4.815 4.340 -0.000 0.000 0.249 20 L C 0.192 176.959 176.870 -0.171 0.000 1.178 20 L CA -0.453 54.285 54.840 -0.170 0.000 0.811 20 L CB 1.320 43.219 42.059 -0.268 0.000 1.187 20 L HN 0.714 nan 8.230 nan 0.000 0.480 21 S N -1.024 114.658 115.700 -0.030 0.000 2.543 21 S HA 0.391 4.861 4.470 -0.000 0.000 0.274 21 S C -1.367 173.318 174.600 0.141 0.000 1.149 21 S CA -0.890 57.247 58.200 -0.105 0.000 0.866 21 S CB 1.438 64.383 63.200 -0.424 0.000 1.111 21 S HN 0.627 nan 8.310 nan 0.000 0.457 22 c N 2.324 121.003 118.600 0.132 0.000 2.432 22 c HA 0.654 5.224 4.570 -0.000 0.000 0.334 22 c C -0.225 173.841 174.090 -0.039 0.000 1.155 22 c CA -0.331 56.033 56.329 0.059 0.000 1.335 22 c CB 0.223 42.737 42.510 0.007 0.000 1.964 22 c HN 0.986 nan 8.230 nan 0.000 0.444 23 R N 2.795 123.239 120.500 -0.093 0.000 2.428 23 R HA 0.637 4.977 4.340 -0.000 0.000 0.294 23 R C 0.200 176.418 176.300 -0.136 0.000 1.000 23 R CA -0.163 55.847 56.100 -0.150 0.000 0.960 23 R CB 1.549 31.755 30.300 -0.156 0.000 1.076 23 R HN 0.806 nan 8.270 nan 0.000 0.475 24 T N -1.710 112.721 114.554 -0.204 0.000 2.918 24 T HA 0.632 4.982 4.350 -0.000 0.000 0.286 24 T C -0.255 174.248 174.700 -0.328 0.000 1.026 24 T CA -0.782 61.175 62.100 -0.238 0.000 1.031 24 T CB 1.713 70.406 68.868 -0.291 0.000 1.046 24 T HN 0.387 nan 8.240 nan 0.000 0.479 25 S N 0.058 115.560 115.700 -0.331 0.000 2.605 25 S HA 0.674 5.144 4.470 -0.000 0.000 0.279 25 S C 0.523 174.994 174.600 -0.215 0.000 1.166 25 S CA -0.332 57.707 58.200 -0.268 0.000 0.975 25 S CB 1.139 64.236 63.200 -0.171 0.000 1.111 25 S HN 1.861 nan 8.310 nan 0.000 0.465 26 G N 1.573 110.256 108.800 -0.195 0.000 2.164 26 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.154 26 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.154 26 G C -0.487 174.468 174.900 0.092 0.000 1.014 26 G CA 0.379 45.449 45.100 -0.050 0.000 0.683 26 G HN 1.506 nan 8.290 nan 0.000 0.500 27 Y N -1.752 118.504 120.300 -0.073 0.000 2.814 27 Y HA 0.628 5.178 4.550 -0.000 0.000 0.348 27 Y C 0.023 175.958 175.900 0.058 0.000 1.245 27 Y CA -1.060 57.018 58.100 -0.037 0.000 1.086 27 Y CB 0.143 38.470 38.460 -0.222 0.000 1.373 27 Y HN 0.713 nan 8.280 nan 0.000 0.451 28 S N 1.678 117.603 115.700 0.374 0.000 2.507 28 S HA 0.059 4.529 4.470 -0.000 0.000 0.299 28 S C 0.505 175.316 174.600 0.351 0.000 1.214 28 S CA -0.367 58.012 58.200 0.298 0.000 1.137 28 S CB -0.163 63.217 63.200 0.300 0.000 1.009 28 S HN 0.698 nan 8.310 nan 0.000 0.512 29 F N 4.673 124.601 119.950 -0.037 0.000 2.026 29 F HA -0.173 4.353 4.527 -0.000 0.000 0.296 29 F C 2.631 178.413 175.800 -0.030 0.000 1.133 29 F CA 2.365 60.311 58.000 -0.089 0.000 1.188 29 F CB -1.384 37.526 39.000 -0.151 0.000 0.968 29 F HN 0.710 nan 8.300 nan 0.000 0.476 30 T N -2.334 112.076 114.554 -0.240 0.000 2.684 30 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 30 T C 1.919 176.266 174.700 -0.588 0.000 1.036 30 T CA 2.104 63.931 62.100 -0.455 0.000 1.148 30 T CB -1.713 67.073 68.868 -0.137 0.000 0.863 30 T HN 0.487 nan 8.240 nan 0.000 0.436 31 T N -1.918 112.477 114.554 -0.264 0.000 3.160 31 T HA 0.166 4.516 4.350 -0.000 0.000 0.257 31 T C 0.100 174.576 174.700 -0.373 0.000 1.147 31 T CA -0.304 61.661 62.100 -0.225 0.000 1.064 31 T CB -0.708 68.143 68.868 -0.027 0.000 0.949 31 T HN 0.498 nan 8.240 nan 0.000 0.526 32 Y N -0.984 119.070 120.300 -0.409 0.000 2.549 32 Y HA 0.557 5.107 4.550 -0.000 0.000 0.339 32 Y C 0.240 175.894 175.900 -0.409 0.000 1.053 32 Y CA -1.954 56.025 58.100 -0.202 0.000 1.105 32 Y CB 1.080 39.562 38.460 0.036 0.000 1.258 32 Y HN 0.070 nan 8.280 nan 0.000 0.478 33 W N 1.604 122.932 121.300 0.045 0.000 1.707 33 W HA 0.457 5.117 4.660 -0.000 0.000 0.601 33 W C -0.597 175.921 176.519 -0.001 0.000 1.890 33 W CA 0.099 57.461 57.345 0.030 0.000 2.128 33 W CB 0.244 29.787 29.460 0.137 0.000 2.771 33 W HN 0.297 nan 8.180 nan 0.000 0.796 34 M N 0.837 120.658 119.600 0.368 0.000 2.505 34 M HA 0.130 4.610 4.480 -0.000 0.000 0.183 34 M C -2.203 174.127 176.300 0.050 0.000 0.891 34 M CA -0.263 55.102 55.300 0.109 0.000 0.733 34 M CB 0.199 32.862 32.600 0.106 0.000 2.519 34 M HN 0.311 nan 8.290 nan 0.000 0.410 35 Q N 2.960 122.618 119.800 -0.236 0.000 2.306 35 Q HA 0.818 5.158 4.340 -0.000 0.000 0.265 35 Q C -1.744 173.881 176.000 -0.625 0.000 1.022 35 Q CA 0.078 55.616 55.803 -0.441 0.000 0.853 35 Q CB 1.631 29.880 28.738 -0.817 0.000 1.327 35 Q HN 0.703 nan 8.270 nan 0.000 0.449 36 W N 1.192 122.180 121.300 -0.518 0.000 2.475 36 W HA 0.673 5.333 4.660 -0.000 0.000 0.317 36 W C -1.025 175.222 176.519 -0.453 0.000 1.046 36 W CA -0.512 56.618 57.345 -0.359 0.000 1.215 36 W CB 1.357 30.670 29.460 -0.245 0.000 1.335 36 W HN 0.300 nan 8.180 nan 0.000 0.471 37 V N 4.191 124.017 119.914 -0.147 0.000 2.769 37 V HA 0.665 4.785 4.120 -0.000 0.000 0.312 37 V C -0.279 175.817 176.094 0.004 0.000 1.061 37 V CA -1.421 60.826 62.300 -0.088 0.000 0.931 37 V CB 1.883 33.706 31.823 -0.001 0.000 1.010 37 V HN 0.525 nan 8.190 nan 0.000 0.433 38 R N 2.860 123.330 120.500 -0.050 0.000 2.686 38 R HA 0.721 5.061 4.340 -0.000 0.000 0.283 38 R C -1.186 175.036 176.300 -0.130 0.000 0.978 38 R CA -0.759 55.206 56.100 -0.226 0.000 0.897 38 R CB 2.239 32.202 30.300 -0.562 0.000 1.192 38 R HN 0.731 nan 8.270 nan 0.000 0.457 39 Q N 3.485 123.191 119.800 -0.157 0.000 2.339 39 Q HA 0.343 4.683 4.340 -0.000 0.000 0.268 39 Q C -1.003 174.947 176.000 -0.085 0.000 1.027 39 Q CA -0.805 54.955 55.803 -0.071 0.000 0.759 39 Q CB 1.510 30.225 28.738 -0.038 0.000 1.244 39 Q HN 0.606 nan 8.270 nan 0.000 0.464 40 R N 4.225 124.701 120.500 -0.040 0.000 2.490 40 R HA 0.203 4.543 4.340 -0.000 0.000 0.278 40 R C -1.769 174.536 176.300 0.007 0.000 1.069 40 R CA -1.418 54.675 56.100 -0.013 0.000 1.080 40 R CB 0.243 30.558 30.300 0.025 0.000 1.030 40 R HN 0.565 nan 8.270 nan 0.000 0.491 41 P HA -0.309 nan 4.420 nan 0.000 0.236 41 P C 0.275 177.587 177.300 0.020 0.000 0.763 41 P CA 2.039 65.156 63.100 0.028 0.000 1.069 41 P CB -0.010 31.713 31.700 0.039 0.000 0.743 42 G N -1.894 106.920 108.800 0.022 0.000 4.566 42 G HA2 0.368 4.328 3.960 -0.000 0.000 0.307 42 G HA3 0.368 4.328 3.960 -0.000 0.000 0.307 42 G C -0.433 174.480 174.900 0.021 0.000 1.383 42 G CA -0.151 44.960 45.100 0.018 0.000 0.910 42 G HN 0.275 nan 8.290 nan 0.000 0.538 43 Q N 0.865 120.678 119.800 0.023 0.000 2.227 43 Q HA 0.396 4.736 4.340 -0.000 0.000 0.332 43 Q C 1.016 177.038 176.000 0.036 0.000 0.878 43 Q CA -0.280 55.542 55.803 0.031 0.000 1.120 43 Q CB 1.789 30.551 28.738 0.040 0.000 1.315 43 Q HN 0.815 nan 8.270 nan 0.000 0.414 44 G N 1.201 110.017 108.800 0.028 0.000 2.791 44 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.256 44 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.256 44 G C -0.312 174.618 174.900 0.050 0.000 1.380 44 G CA -0.682 44.438 45.100 0.035 0.000 0.904 44 G HN 0.313 nan 8.290 nan 0.000 0.563 45 L N 0.589 121.856 121.223 0.073 0.000 2.290 45 L HA 0.400 4.740 4.340 -0.000 0.000 0.284 45 L C 0.854 177.818 176.870 0.155 0.000 1.078 45 L CA -0.190 54.714 54.840 0.107 0.000 0.815 45 L CB 0.885 43.032 42.059 0.145 0.000 1.162 45 L HN 0.594 nan 8.230 nan 0.000 0.435 46 E N 2.519 122.815 120.200 0.161 0.000 2.214 46 E HA 0.232 4.582 4.350 -0.000 0.000 0.274 46 E C -1.247 175.536 176.600 0.305 0.000 0.977 46 E CA -0.628 55.922 56.400 0.250 0.000 0.827 46 E CB 2.359 32.226 29.700 0.278 0.000 1.130 46 E HN 0.460 nan 8.360 nan 0.000 0.394 47 W N 5.087 126.511 121.300 0.208 0.000 2.391 47 W HA 0.285 4.945 4.660 -0.000 0.000 0.311 47 W C -0.384 176.306 176.519 0.286 0.000 1.087 47 W CA -0.478 56.975 57.345 0.181 0.000 1.209 47 W CB 0.594 30.135 29.460 0.135 0.000 1.273 47 W HN 0.664 nan 8.180 nan 0.000 0.482 48 I N 3.886 124.425 120.570 -0.052 0.000 2.900 48 I HA 0.279 4.449 4.170 -0.000 0.000 0.251 48 I C 0.741 176.921 176.117 0.104 0.000 1.102 48 I CA 0.445 61.676 61.300 -0.116 0.000 1.457 48 I CB -0.077 37.578 38.000 -0.575 0.000 1.285 48 I HN 0.367 nan 8.210 nan 0.000 0.459 49 A N 0.122 122.847 122.820 -0.159 0.000 2.566 49 A HA 0.837 5.157 4.320 -0.000 0.000 0.290 49 A C -1.728 175.835 177.584 -0.035 0.000 1.071 49 A CA -0.033 51.988 52.037 -0.027 0.000 0.658 49 A CB 0.846 19.653 19.000 -0.322 0.000 1.285 49 A HN 0.204 nan 8.150 nan 0.000 0.427 50 A N -0.295 122.633 122.820 0.179 0.000 2.532 50 A HA 0.962 5.282 4.320 -0.000 0.000 0.290 50 A C -1.033 176.825 177.584 0.456 0.000 1.143 50 A CA -0.261 51.965 52.037 0.316 0.000 0.728 50 A CB 1.317 20.573 19.000 0.426 0.000 1.317 50 A HN 2.161 nan 8.150 nan 0.000 0.414 51 I N -0.652 120.284 120.570 0.610 0.000 2.753 51 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 51 I C -2.288 173.789 176.117 -0.067 0.000 1.425 51 I CA -0.465 61.037 61.300 0.338 0.000 1.039 51 I CB 1.872 39.984 38.000 0.187 0.000 1.349 51 I HN 0.777 nan 8.210 nan 0.000 0.430 52 Y N 9.229 129.073 120.300 -0.760 0.000 2.491 52 Y HA 0.481 5.031 4.550 -0.000 0.000 0.334 52 Y C -2.227 173.350 175.900 -0.538 0.000 0.969 52 Y CA -1.742 55.706 58.100 -1.087 0.000 1.241 52 Y CB 1.288 38.813 38.460 -1.558 0.000 1.105 52 Y HN 0.407 nan 8.280 nan 0.000 0.503 53 P HA -0.135 nan 4.420 nan 0.000 0.211 53 P C 0.908 178.012 177.300 -0.327 0.000 1.179 53 P CA 1.965 64.758 63.100 -0.512 0.000 0.910 53 P CB 0.148 31.138 31.700 -1.183 0.000 0.785 54 G N -1.188 107.342 108.800 -0.450 0.000 3.266 54 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.238 54 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.238 54 G C 0.099 175.043 174.900 0.073 0.000 1.076 54 G CA 0.489 45.504 45.100 -0.143 0.000 1.804 54 G HN 0.220 nan 8.290 nan 0.000 0.600 55 D N -1.173 119.272 120.400 0.074 0.000 2.107 55 D HA -0.014 4.626 4.640 -0.000 0.000 0.636 55 D C 0.371 176.697 176.300 0.043 0.000 0.811 55 D CA -0.010 54.042 54.000 0.087 0.000 1.172 55 D CB -0.023 40.854 40.800 0.129 0.000 1.419 55 D HN 0.026 nan 8.370 nan 0.000 0.409 56 D N 1.336 121.755 120.400 0.030 0.000 2.911 56 D HA -0.199 4.441 4.640 -0.000 0.000 0.227 56 D C -0.597 175.739 176.300 0.060 0.000 1.164 56 D CA 1.206 55.230 54.000 0.041 0.000 0.782 56 D CB -1.283 39.546 40.800 0.048 0.000 1.094 56 D HN 0.412 nan 8.370 nan 0.000 0.425 57 D N 0.242 120.665 120.400 0.039 0.000 2.441 57 D HA 0.471 5.111 4.640 -0.000 0.000 0.221 57 D C -0.529 175.862 176.300 0.151 0.000 1.156 57 D CA -0.298 53.747 54.000 0.075 0.000 0.896 57 D CB 0.173 40.980 40.800 0.011 0.000 1.028 57 D HN 0.228 nan 8.370 nan 0.000 0.509 58 A N 4.412 127.374 122.820 0.237 0.000 2.271 58 A HA 0.675 4.995 4.320 -0.000 0.000 0.317 58 A C 0.016 177.868 177.584 0.447 0.000 1.245 58 A CA -0.785 51.446 52.037 0.323 0.000 0.857 58 A CB 0.638 19.825 19.000 0.312 0.000 1.175 58 A HN 0.512 nan 8.150 nan 0.000 0.512 59 R N 1.466 122.230 120.500 0.440 0.000 2.393 59 R HA 0.595 4.935 4.340 -0.000 0.000 0.310 59 R C -1.174 175.353 176.300 0.377 0.000 0.968 59 R CA -0.098 56.270 56.100 0.447 0.000 0.867 59 R CB 0.881 31.404 30.300 0.371 0.000 1.124 59 R HN 0.748 nan 8.270 nan 0.000 0.450 60 Y N -0.345 120.098 120.300 0.238 0.000 2.679 60 Y HA 0.545 5.095 4.550 -0.000 0.000 0.331 60 Y C 0.914 176.971 175.900 0.262 0.000 1.183 60 Y CA -0.846 57.410 58.100 0.260 0.000 1.290 60 Y CB 1.135 39.719 38.460 0.207 0.000 1.489 60 Y HN 0.560 nan 8.280 nan 0.000 0.583 61 T N -2.763 112.068 114.554 0.463 0.000 2.906 61 T HA 0.242 4.592 4.350 -0.000 0.000 0.295 61 T C 0.397 175.234 174.700 0.230 0.000 1.075 61 T CA -0.883 61.407 62.100 0.317 0.000 1.005 61 T CB 1.851 70.941 68.868 0.370 0.000 1.136 61 T HN 0.447 nan 8.240 nan 0.000 0.498 62 Q N 1.027 120.901 119.800 0.123 0.000 2.082 62 Q HA -0.239 4.101 4.340 -0.000 0.000 0.211 62 Q C 2.014 178.026 176.000 0.021 0.000 1.002 62 Q CA 2.189 58.029 55.803 0.062 0.000 0.868 62 Q CB -0.459 28.293 28.738 0.023 0.000 0.931 62 Q HN 0.864 nan 8.270 nan 0.000 0.414 63 K N -0.348 120.012 120.400 -0.066 0.000 2.009 63 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 63 K C 1.643 178.051 176.600 -0.319 0.000 1.049 63 K CA 1.501 57.614 56.287 -0.290 0.000 0.929 63 K CB -0.074 32.086 32.500 -0.567 0.000 0.714 63 K HN 0.081 nan 8.250 nan 0.000 0.440 64 F N 0.671 120.730 119.950 0.181 0.000 2.727 64 F HA 0.226 4.753 4.527 -0.000 0.000 0.302 64 F C 1.807 177.774 175.800 0.279 0.000 1.097 64 F CA 0.053 58.175 58.000 0.204 0.000 1.330 64 F CB 0.096 39.217 39.000 0.202 0.000 1.084 64 F HN -0.039 nan 8.300 nan 0.000 0.578 65 K N 0.655 121.287 120.400 0.387 0.000 2.218 65 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 65 K C 2.294 178.977 176.600 0.139 0.000 1.046 65 K CA 1.324 57.780 56.287 0.282 0.000 0.933 65 K CB -0.425 32.141 32.500 0.109 0.000 0.728 65 K HN 0.401 nan 8.250 nan 0.000 0.454 66 G N 1.424 110.310 108.800 0.143 0.000 2.456 66 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.213 66 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.213 66 G C 1.281 176.256 174.900 0.125 0.000 1.215 66 G CA 0.930 46.087 45.100 0.094 0.000 0.805 66 G HN 0.375 nan 8.290 nan 0.000 0.537 67 K N 0.590 121.098 120.400 0.180 0.000 2.021 67 K HA 0.448 4.768 4.320 -0.000 0.000 0.205 67 K C 1.484 178.183 176.600 0.164 0.000 1.047 67 K CA 0.733 57.118 56.287 0.163 0.000 0.943 67 K CB -0.323 32.291 32.500 0.189 0.000 0.725 67 K HN 0.254 nan 8.250 nan 0.000 0.439 68 A N 1.826 124.793 122.820 0.245 0.000 2.407 68 A HA 0.335 4.655 4.320 -0.000 0.000 0.248 68 A C -0.156 177.619 177.584 0.319 0.000 1.082 68 A CA 0.252 52.381 52.037 0.154 0.000 0.785 68 A CB 0.030 19.072 19.000 0.069 0.000 1.020 68 A HN 0.488 nan 8.150 nan 0.000 0.489 69 T N 0.564 115.216 114.554 0.164 0.000 3.798 69 T HA 0.467 4.817 4.350 -0.000 0.000 0.339 69 T C -0.788 173.954 174.700 0.070 0.000 0.967 69 T CA -0.690 61.590 62.100 0.300 0.000 1.046 69 T CB -0.002 68.984 68.868 0.196 0.000 1.092 69 T HN 0.346 nan 8.240 nan 0.000 0.465 70 L N 2.297 123.548 121.223 0.046 0.000 2.456 70 L HA 0.852 5.192 4.340 -0.000 0.000 0.257 70 L C 0.796 177.722 176.870 0.093 0.000 1.162 70 L CA 0.508 55.343 54.840 -0.009 0.000 0.808 70 L CB 1.047 43.095 42.059 -0.017 0.000 1.136 70 L HN 0.966 nan 8.230 nan 0.000 0.466 71 T N 0.084 114.705 114.554 0.111 0.000 2.885 71 T HA 0.806 5.156 4.350 -0.000 0.000 0.322 71 T C -1.281 173.550 174.700 0.219 0.000 1.387 71 T CA -0.461 61.711 62.100 0.119 0.000 1.041 71 T CB 1.974 70.861 68.868 0.032 0.000 1.287 71 T HN 0.766 nan 8.240 nan 0.000 0.491 72 A N 0.838 123.780 122.820 0.203 0.000 2.532 72 A HA 0.830 5.150 4.320 -0.000 0.000 0.290 72 A C -1.551 176.185 177.584 0.253 0.000 1.143 72 A CA -0.518 51.708 52.037 0.314 0.000 0.728 72 A CB 1.754 20.942 19.000 0.313 0.000 1.317 72 A HN 0.691 nan 8.150 nan 0.000 0.414 73 D N 0.027 120.602 120.400 0.292 0.000 2.552 73 D HA 0.227 4.867 4.640 -0.000 0.000 0.285 73 D C 0.935 177.293 176.300 0.097 0.000 1.206 73 D CA -0.361 53.734 54.000 0.159 0.000 0.826 73 D CB 0.217 41.122 40.800 0.175 0.000 1.179 73 D HN 0.542 nan 8.370 nan 0.000 0.508 74 R N -0.049 120.591 120.500 0.234 0.000 2.198 74 R HA -0.183 4.156 4.340 -0.000 0.000 0.258 74 R C 1.747 178.060 176.300 0.021 0.000 1.173 74 R CA 1.958 58.222 56.100 0.273 0.000 0.991 74 R CB -0.195 30.248 30.300 0.238 0.000 0.879 74 R HN 0.312 nan 8.270 nan 0.000 0.460 75 S N -0.939 114.760 115.700 -0.001 0.000 2.555 75 S HA 0.034 4.504 4.470 -0.000 0.000 0.230 75 S C 1.250 175.793 174.600 -0.096 0.000 0.978 75 S CA 0.754 58.932 58.200 -0.037 0.000 0.934 75 S CB 0.489 63.681 63.200 -0.013 0.000 0.766 75 S HN 0.094 nan 8.310 nan 0.000 0.533 76 S N 0.041 115.640 115.700 -0.167 0.000 2.817 76 S HA 0.338 4.808 4.470 -0.000 0.000 0.262 76 S C -0.002 174.358 174.600 -0.399 0.000 1.051 76 S CA -0.264 57.814 58.200 -0.204 0.000 1.185 76 S CB 0.465 63.605 63.200 -0.101 0.000 1.152 76 S HN 0.367 nan 8.310 nan 0.000 0.653 77 S N 1.492 116.737 115.700 -0.757 0.000 3.572 77 S HA -0.147 4.323 4.470 -0.000 0.000 0.394 77 S C -0.302 173.735 174.600 -0.938 0.000 0.923 77 S CA 0.618 57.890 58.200 -1.547 0.000 1.291 77 S CB -1.418 61.206 63.200 -0.960 0.000 0.914 77 S HN 0.604 nan 8.310 nan 0.000 0.545 78 I N -0.133 120.083 120.570 -0.591 0.000 2.894 78 I HA 0.647 4.817 4.170 -0.000 0.000 0.302 78 I C -0.348 175.858 176.117 0.150 0.000 1.188 78 I CA -1.129 60.067 61.300 -0.172 0.000 1.014 78 I CB 2.326 40.185 38.000 -0.234 0.000 1.242 78 I HN 0.038 nan 8.210 nan 0.000 0.430 79 V N 3.768 123.770 119.914 0.147 0.000 2.638 79 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 79 V C -1.504 174.688 176.094 0.163 0.000 1.052 79 V CA -0.660 61.836 62.300 0.326 0.000 0.885 79 V CB 1.878 33.978 31.823 0.462 0.000 0.999 79 V HN 0.414 nan 8.190 nan 0.000 0.424 80 Y N 4.343 124.658 120.300 0.025 0.000 2.369 80 Y HA 0.501 5.051 4.550 -0.000 0.000 0.337 80 Y C 0.071 175.773 175.900 -0.330 0.000 0.961 80 Y CA -0.869 57.156 58.100 -0.125 0.000 1.186 80 Y CB 1.451 39.862 38.460 -0.081 0.000 1.139 80 Y HN 0.485 nan 8.280 nan 0.000 0.494 81 L N 4.871 125.737 121.223 -0.595 0.000 2.295 81 L HA 0.342 4.682 4.340 -0.000 0.000 0.288 81 L C -0.348 176.242 176.870 -0.468 0.000 1.079 81 L CA -0.261 54.089 54.840 -0.818 0.000 0.830 81 L CB 0.611 41.659 42.059 -1.685 0.000 1.200 81 L HN 0.691 nan 8.230 nan 0.000 0.438 82 Q N 4.683 124.323 119.800 -0.266 0.000 2.278 82 Q HA 0.525 4.865 4.340 -0.000 0.000 0.257 82 Q C -1.486 174.417 176.000 -0.162 0.000 0.928 82 Q CA -0.540 55.161 55.803 -0.170 0.000 0.932 82 Q CB 1.551 30.241 28.738 -0.080 0.000 1.221 82 Q HN 0.672 nan 8.270 nan 0.000 0.434 83 L N 3.816 124.937 121.223 -0.169 0.000 2.322 83 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 83 L C -0.624 176.216 176.870 -0.050 0.000 1.014 83 L CA -0.854 53.914 54.840 -0.121 0.000 0.815 83 L CB 1.837 43.771 42.059 -0.208 0.000 1.247 83 L HN 0.686 nan 8.230 nan 0.000 0.421 84 N N -0.234 118.469 118.700 0.004 0.000 2.518 84 N HA 0.351 5.091 4.740 -0.000 0.000 0.284 84 N C -0.392 175.141 175.510 0.038 0.000 1.230 84 N CA -0.543 52.517 53.050 0.018 0.000 0.941 84 N CB 1.373 39.877 38.487 0.028 0.000 1.219 84 N HN 0.488 nan 8.380 nan 0.000 0.560 85 S N 0.234 115.955 115.700 0.035 0.000 3.280 85 S HA -0.141 4.329 4.470 -0.000 0.000 0.349 85 S C -0.313 174.322 174.600 0.058 0.000 0.936 85 S CA 0.091 58.317 58.200 0.044 0.000 1.301 85 S CB -1.201 62.028 63.200 0.047 0.000 0.907 85 S HN 0.295 nan 8.310 nan 0.000 0.516 86 L N 1.924 123.178 121.223 0.051 0.000 2.455 86 L HA 0.261 4.601 4.340 -0.000 0.000 0.272 86 L C 1.191 178.107 176.870 0.077 0.000 1.174 86 L CA 1.061 55.943 54.840 0.069 0.000 0.869 86 L CB 0.198 42.289 42.059 0.053 0.000 1.130 86 L HN 0.400 nan 8.230 nan 0.000 0.474 87 T N 1.166 115.778 114.554 0.097 0.000 2.927 87 T HA 0.247 4.597 4.350 -0.000 0.000 0.286 87 T C 1.336 176.094 174.700 0.098 0.000 1.040 87 T CA -0.514 61.638 62.100 0.088 0.000 1.010 87 T CB 1.737 70.656 68.868 0.085 0.000 1.177 87 T HN 0.589 nan 8.240 nan 0.000 0.546 88 S N 0.759 116.508 115.700 0.083 0.000 2.387 88 S HA -0.157 4.313 4.470 -0.000 0.000 0.230 88 S C 1.769 176.427 174.600 0.097 0.000 1.035 88 S CA 1.527 59.777 58.200 0.084 0.000 1.014 88 S CB -0.301 62.938 63.200 0.066 0.000 0.836 88 S HN 0.647 nan 8.310 nan 0.000 0.466 89 E N 1.128 121.387 120.200 0.098 0.000 2.347 89 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 89 E C 1.029 177.719 176.600 0.150 0.000 1.008 89 E CA 0.555 57.020 56.400 0.109 0.000 0.852 89 E CB -0.139 29.621 29.700 0.099 0.000 0.783 89 E HN 0.400 nan 8.360 nan 0.000 0.505 90 D N -0.080 120.426 120.400 0.176 0.000 2.340 90 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 90 D C -0.317 176.155 176.300 0.287 0.000 1.039 90 D CA 0.246 54.402 54.000 0.260 0.000 0.866 90 D CB 0.257 41.199 40.800 0.236 0.000 0.913 90 D HN -0.052 nan 8.370 nan 0.000 0.523 91 S N 0.734 116.551 115.700 0.194 0.000 2.422 91 S HA 0.576 5.046 4.470 -0.000 0.000 0.283 91 S C 0.214 174.890 174.600 0.127 0.000 1.163 91 S CA -0.462 57.847 58.200 0.182 0.000 1.054 91 S CB 1.471 64.756 63.200 0.142 0.000 0.967 91 S HN 0.323 nan 8.310 nan 0.000 0.499 92 A N 2.988 125.878 122.820 0.116 0.000 2.410 92 A HA 0.614 4.934 4.320 -0.000 0.000 0.300 92 A C -1.474 176.063 177.584 -0.078 0.000 1.077 92 A CA -0.739 51.270 52.037 -0.047 0.000 0.610 92 A CB 0.470 19.352 19.000 -0.196 0.000 1.371 92 A HN 0.488 nan 8.150 nan 0.000 0.510 93 V N 1.077 120.908 119.914 -0.138 0.000 2.364 93 V HA 0.391 4.511 4.120 -0.000 0.000 0.272 93 V C -1.199 174.796 176.094 -0.165 0.000 1.036 93 V CA 0.012 62.282 62.300 -0.048 0.000 0.880 93 V CB 0.227 32.041 31.823 -0.015 0.000 0.991 93 V HN 0.604 nan 8.190 nan 0.000 0.460 94 Y N 2.637 122.997 120.300 0.099 0.000 2.404 94 Y HA 0.429 4.979 4.550 -0.000 0.000 0.344 94 Y C 0.888 176.891 175.900 0.170 0.000 0.970 94 Y CA -0.044 58.147 58.100 0.153 0.000 1.180 94 Y CB 1.343 39.916 38.460 0.187 0.000 1.138 94 Y HN 0.578 nan 8.280 nan 0.000 0.510 95 S N 2.767 118.579 115.700 0.187 0.000 2.475 95 S HA 0.434 4.904 4.470 -0.000 0.000 0.298 95 S C -0.567 173.957 174.600 -0.127 0.000 1.119 95 S CA -0.817 57.444 58.200 0.102 0.000 1.085 95 S CB 1.093 64.407 63.200 0.190 0.000 1.028 95 S HN 0.807 nan 8.310 nan 0.000 0.489 96 c N 3.790 122.166 118.600 -0.374 0.000 2.366 96 c HA 0.920 5.490 4.570 -0.000 0.000 0.345 96 c C 0.210 173.986 174.090 -0.523 0.000 1.209 96 c CA -0.162 55.650 56.329 -0.861 0.000 2.050 96 c CB 0.032 41.834 42.510 -1.180 0.000 2.359 96 c HN 1.008 nan 8.230 nan 0.000 0.527 97 S N 4.053 119.339 115.700 -0.690 0.000 2.672 97 S HA 0.791 5.261 4.470 -0.000 0.000 0.271 97 S C -0.999 173.317 174.600 -0.473 0.000 1.171 97 S CA -0.971 56.803 58.200 -0.709 0.000 0.817 97 S CB 1.280 63.581 63.200 -1.498 0.000 1.150 97 S HN 1.229 nan 8.310 nan 0.000 0.478 98 R N -0.450 119.826 120.500 -0.372 0.000 2.950 98 R HA 0.953 5.293 4.340 -0.000 0.000 0.253 98 R C -0.116 176.149 176.300 -0.058 0.000 1.168 98 R CA -0.796 55.214 56.100 -0.150 0.000 1.014 98 R CB 1.077 31.269 30.300 -0.180 0.000 1.228 98 R HN 1.266 nan 8.270 nan 0.000 0.487 99 G N -2.585 106.319 108.800 0.174 0.000 2.523 99 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 99 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 99 G C -0.735 174.415 174.900 0.415 0.000 1.450 99 G CA -0.120 45.129 45.100 0.248 0.000 0.790 99 G HN 0.710 nan 8.290 nan 0.000 0.496 100 R N -1.324 119.347 120.500 0.285 0.000 2.492 100 R HA 0.786 5.126 4.340 -0.000 0.000 0.219 100 R C 1.187 177.582 176.300 0.159 0.000 0.886 100 R CA 2.068 58.250 56.100 0.138 0.000 1.003 100 R CB 0.121 30.392 30.300 -0.047 0.000 1.345 100 R HN 2.187 nan 8.270 nan 0.000 0.631 101 S N -2.117 113.672 115.700 0.148 0.000 2.727 101 S HA 0.458 4.928 4.470 -0.000 0.000 0.278 101 S C 0.059 174.715 174.600 0.094 0.000 1.186 101 S CA -0.367 57.905 58.200 0.121 0.000 0.836 101 S CB 0.594 63.885 63.200 0.152 0.000 1.186 101 S HN 0.105 nan 8.310 nan 0.000 0.499 102 L N 0.417 121.680 121.223 0.066 0.000 2.599 102 L HA 0.201 4.541 4.340 -0.000 0.000 0.230 102 L C 0.781 177.586 176.870 -0.108 0.000 1.141 102 L CA 0.564 55.355 54.840 -0.082 0.000 0.877 102 L CB -0.498 41.443 42.059 -0.195 0.000 1.009 102 L HN 0.695 nan 8.230 nan 0.000 0.447 103 Y N -2.355 118.008 120.300 0.105 0.000 2.500 103 Y HA 0.084 4.634 4.550 -0.000 0.000 0.284 103 Y C 0.262 176.382 175.900 0.365 0.000 1.118 103 Y CA -0.020 58.210 58.100 0.216 0.000 1.241 103 Y CB 0.417 39.036 38.460 0.265 0.000 1.171 103 Y HN -0.059 nan 8.280 nan 0.000 0.540 104 Y N 0.518 120.921 120.300 0.170 0.000 2.842 104 Y HA 0.518 5.068 4.550 0.000 0.000 0.334 104 Y C 0.093 176.044 175.900 0.086 0.000 1.019 104 Y CA -1.309 56.858 58.100 0.111 0.000 1.258 104 Y CB 1.170 39.697 38.460 0.111 0.000 1.106 104 Y HN -0.257 nan 8.280 nan 0.000 0.545 105 T N 2.527 117.172 114.554 0.152 0.000 2.900 105 T HA 0.527 4.877 4.350 -0.000 0.000 0.303 105 T C -0.221 174.495 174.700 0.027 0.000 1.142 105 T CA -0.602 61.550 62.100 0.087 0.000 1.007 105 T CB 0.619 69.524 68.868 0.062 0.000 1.156 105 T HN 0.566 nan 8.240 nan 0.000 0.490 106 M N 3.141 122.701 119.600 -0.066 0.000 2.298 106 M HA -0.167 4.313 4.480 -0.000 0.000 0.196 106 M C 0.262 176.594 176.300 0.053 0.000 0.531 106 M CA 0.830 56.031 55.300 -0.166 0.000 0.459 106 M CB -1.214 31.376 32.600 -0.016 0.000 1.279 106 M HN 0.832 nan 8.290 nan 0.000 0.915 107 D N -0.303 120.078 120.400 -0.032 0.000 2.369 107 D HA 0.008 4.648 4.640 -0.000 0.000 0.231 107 D C 0.216 176.468 176.300 -0.080 0.000 0.967 107 D CA 1.290 55.242 54.000 -0.080 0.000 0.905 107 D CB 0.130 40.810 40.800 -0.199 0.000 1.044 107 D HN 0.514 nan 8.370 nan 0.000 0.487 108 Y N -0.779 119.566 120.300 0.075 0.000 2.429 108 Y HA 0.431 4.981 4.550 -0.000 0.000 0.342 108 Y C -0.310 175.682 175.900 0.153 0.000 1.004 108 Y CA -1.009 57.183 58.100 0.153 0.000 1.075 108 Y CB 1.410 39.871 38.460 0.002 0.000 1.214 108 Y HN -0.085 nan 8.280 nan 0.000 0.455 109 W N -0.071 121.287 121.300 0.095 0.000 3.698 109 W HA 0.785 5.445 4.660 0.000 0.000 0.348 109 W C -0.096 176.403 176.519 -0.034 0.000 1.157 109 W CA -1.444 55.892 57.345 -0.016 0.000 0.951 109 W CB 0.282 29.713 29.460 -0.050 0.000 1.671 109 W HN 0.620 nan 8.180 nan 0.000 0.615 110 G N 0.150 109.088 108.800 0.230 0.000 2.533 110 G HA2 0.397 4.357 3.960 -0.000 0.000 0.304 110 G HA3 0.397 4.357 3.960 -0.000 0.000 0.304 110 G C 0.229 175.175 174.900 0.077 0.000 1.263 110 G CA -0.462 44.688 45.100 0.083 0.000 0.964 110 G HN 0.324 nan 8.290 nan 0.000 0.479 111 Q N 0.431 120.252 119.800 0.036 0.000 2.234 111 Q HA 0.161 4.501 4.340 -0.000 0.000 0.206 111 Q C 0.956 176.970 176.000 0.023 0.000 0.980 111 Q CA 1.508 57.321 55.803 0.016 0.000 0.869 111 Q CB -0.702 28.039 28.738 0.005 0.000 0.912 111 Q HN 2.140 nan 8.270 nan 0.000 0.436 112 G N 0.250 109.076 108.800 0.043 0.000 2.662 112 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 112 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 112 G C -0.601 174.352 174.900 0.088 0.000 1.271 112 G CA -0.213 44.930 45.100 0.072 0.000 0.816 112 G HN 0.792 nan 8.290 nan 0.000 0.608 113 T N -2.067 112.576 114.554 0.147 0.000 2.861 113 T HA 0.749 5.099 4.350 -0.000 0.000 0.287 113 T C -0.049 174.748 174.700 0.163 0.000 1.003 113 T CA 0.305 62.487 62.100 0.137 0.000 0.977 113 T CB 2.066 71.027 68.868 0.155 0.000 0.996 113 T HN 1.640 nan 8.240 nan 0.000 0.448 114 S N 2.096 117.861 115.700 0.108 0.000 2.438 114 S HA 0.582 5.052 4.470 -0.000 0.000 0.293 114 S C -0.437 174.239 174.600 0.127 0.000 1.141 114 S CA -0.621 57.646 58.200 0.111 0.000 1.080 114 S CB 0.071 63.304 63.200 0.055 0.000 0.978 114 S HN 0.685 nan 8.310 nan 0.000 0.479 115 V N 5.442 125.476 119.914 0.200 0.000 2.384 115 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 115 V C 0.093 176.286 176.094 0.164 0.000 1.020 115 V CA -0.647 61.759 62.300 0.176 0.000 0.850 115 V CB 1.573 33.530 31.823 0.223 0.000 0.987 115 V HN 0.846 nan 8.190 nan 0.000 0.436 116 T N 4.774 119.401 114.554 0.122 0.000 2.770 116 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 116 T C -0.026 174.760 174.700 0.142 0.000 0.988 116 T CA -0.232 61.953 62.100 0.142 0.000 0.957 116 T CB 1.640 70.594 68.868 0.144 0.000 0.930 116 T HN 0.341 nan 8.240 nan 0.000 0.443 122 T N 4.202 118.980 114.554 0.373 0.000 2.881 122 T HA 0.717 5.067 4.350 -0.000 0.000 0.291 122 T C -2.912 171.935 174.700 0.245 0.000 0.990 122 T CA -1.974 60.274 62.100 0.246 0.000 0.976 122 T CB 1.639 70.609 68.868 0.171 0.000 0.970 122 T HN 0.306 nan 8.240 nan 0.000 0.438 123 P HA 0.357 nan 4.420 nan 0.000 0.274 123 P C -2.690 174.617 177.300 0.012 0.000 1.237 123 P CA -1.384 61.790 63.100 0.122 0.000 0.793 123 P CB 0.074 31.854 31.700 0.134 0.000 0.977 124 P HA 0.174 nan 4.420 nan 0.000 0.278 124 P C -0.681 176.572 177.300 -0.079 0.000 1.258 124 P CA -0.348 62.735 63.100 -0.028 0.000 0.811 124 P CB 0.685 32.322 31.700 -0.105 0.000 1.063 125 S N 0.029 115.659 115.700 -0.116 0.000 2.456 125 S HA 0.378 4.848 4.470 -0.000 0.000 0.316 125 S C -0.158 174.152 174.600 -0.482 0.000 1.089 125 S CA -0.603 57.408 58.200 -0.316 0.000 1.101 125 S CB 0.732 63.738 63.200 -0.322 0.000 0.995 125 S HN 0.180 nan 8.310 nan 0.000 0.468 126 V N 4.555 124.175 119.914 -0.489 0.000 2.370 126 V HA 0.426 4.546 4.120 -0.000 0.000 0.279 126 V C -1.269 174.562 176.094 -0.438 0.000 1.029 126 V CA -0.607 61.470 62.300 -0.372 0.000 0.870 126 V CB 0.340 32.033 31.823 -0.216 0.000 0.984 126 V HN 0.776 nan 8.190 nan 0.000 0.451 127 Y N 6.130 126.433 120.300 0.005 0.000 2.341 127 Y HA 0.516 5.066 4.550 -0.000 0.000 0.338 127 Y C -2.141 173.773 175.900 0.024 0.000 0.965 127 Y CA -3.112 54.998 58.100 0.017 0.000 1.108 127 Y CB 1.957 40.431 38.460 0.024 0.000 1.180 127 Y HN 0.436 nan 8.280 nan 0.000 0.458 128 P HA 0.219 nan 4.420 nan 0.000 0.275 128 P C -0.911 176.474 177.300 0.141 0.000 1.227 128 P CA -0.100 63.086 63.100 0.144 0.000 0.781 128 P CB 1.498 33.278 31.700 0.134 0.000 0.906 129 L N 2.334 123.633 121.223 0.126 0.000 2.324 129 L HA 0.498 4.838 4.340 -0.000 0.000 0.274 129 L C 0.684 177.574 176.870 0.033 0.000 1.012 129 L CA -0.888 54.000 54.840 0.080 0.000 0.859 129 L CB 1.325 43.426 42.059 0.070 0.000 1.224 129 L HN 0.370 nan 8.230 nan 0.000 0.429 130 A N 5.509 128.359 122.820 0.050 0.000 2.371 130 A HA 0.686 5.006 4.320 -0.000 0.000 0.257 130 A C -2.103 175.478 177.584 -0.004 0.000 1.089 130 A CA -0.996 51.062 52.037 0.034 0.000 0.794 130 A CB -0.085 19.027 19.000 0.187 0.000 1.029 130 A HN 0.474 nan 8.150 nan 0.000 0.488 131 P HA 0.367 nan 4.420 nan 0.000 0.275 131 P C 0.236 177.562 177.300 0.044 0.000 1.227 131 P CA 0.184 63.263 63.100 -0.036 0.000 0.781 131 P CB 1.410 33.052 31.700 -0.096 0.000 0.906 132 G N 0.184 108.998 108.800 0.023 0.000 3.039 132 G HA2 0.456 4.416 3.960 -0.000 0.000 0.159 132 G HA3 0.456 4.416 3.960 -0.000 0.000 0.159 132 G C 1.206 176.123 174.900 0.028 0.000 1.284 132 G CA 0.257 45.377 45.100 0.034 0.000 0.996 132 G HN 0.456 nan 8.290 nan 0.000 0.592 133 S N -1.135 114.577 115.700 0.020 0.000 2.489 133 S HA 0.411 4.881 4.470 -0.000 0.000 0.228 133 S C 1.704 176.309 174.600 0.007 0.000 0.995 133 S CA 1.541 59.751 58.200 0.017 0.000 0.934 133 S CB -0.079 63.129 63.200 0.013 0.000 0.771 133 S HN 1.177 nan 8.310 nan 0.000 0.522 134 A N -0.420 122.400 122.820 -0.000 0.000 2.545 134 A HA 0.805 5.125 4.320 -0.000 0.000 0.277 134 A C 1.359 178.933 177.584 -0.018 0.000 1.301 134 A CA 0.757 52.788 52.037 -0.009 0.000 0.935 134 A CB -0.203 18.789 19.000 -0.013 0.000 1.093 134 A HN 0.817 nan 8.150 nan 0.000 0.519 135 A N -2.050 120.760 122.820 -0.016 0.000 1.757 135 A HA 0.540 4.860 4.320 -0.000 0.000 0.205 135 A C 1.213 178.780 177.584 -0.028 0.000 1.791 135 A CA 0.995 53.012 52.037 -0.034 0.000 1.282 135 A CB -0.242 18.728 19.000 -0.051 0.000 1.297 135 A HN 0.897 nan 8.150 nan 0.000 0.422 136 Q N 0.499 120.298 119.800 -0.002 0.000 2.296 136 Q HA 0.529 4.869 4.340 -0.000 0.000 0.263 136 Q C -0.021 175.989 176.000 0.018 0.000 1.026 136 Q CA 0.416 56.232 55.803 0.023 0.000 0.912 136 Q CB -0.702 28.077 28.738 0.069 0.000 1.198 136 Q HN 1.358 nan 8.270 nan 0.000 0.407 137 T N 1.386 115.947 114.554 0.012 0.000 3.418 137 T HA 0.514 4.864 4.350 -0.000 0.000 0.315 137 T C 0.623 175.330 174.700 0.013 0.000 1.447 137 T CA 0.059 62.165 62.100 0.010 0.000 1.641 137 T CB -0.221 68.647 68.868 0.000 0.000 0.904 137 T HN 0.999 nan 8.240 nan 0.000 0.640 138 N N 0.605 119.317 118.700 0.020 0.000 3.158 138 N HA -0.334 4.406 4.740 -0.000 0.000 0.224 138 N C 1.635 177.158 175.510 0.022 0.000 0.158 138 N CA 3.781 56.843 53.050 0.020 0.000 3.883 138 N CB -1.335 37.160 38.487 0.013 0.000 1.031 138 N HN 0.779 nan 8.380 nan 0.000 0.236 139 S N -1.815 113.896 115.700 0.017 0.000 2.527 139 S HA 0.416 4.886 4.470 -0.000 0.000 0.227 139 S C 0.482 175.093 174.600 0.018 0.000 1.059 139 S CA 0.031 58.242 58.200 0.018 0.000 0.919 139 S CB 0.492 63.699 63.200 0.011 0.000 0.805 139 S HN 0.309 nan 8.310 nan 0.000 0.500 140 M N 2.668 122.274 119.600 0.010 0.000 2.227 140 M HA 0.582 5.062 4.480 -0.000 0.000 0.335 140 M C -0.990 175.307 176.300 -0.005 0.000 1.053 140 M CA -0.717 54.583 55.300 -0.001 0.000 0.973 140 M CB 1.505 34.099 32.600 -0.010 0.000 1.623 140 M HN 0.116 nan 8.290 nan 0.000 0.434 141 V N 3.453 123.359 119.914 -0.013 0.000 2.628 141 V HA 0.788 4.908 4.120 -0.000 0.000 0.306 141 V C -0.537 175.481 176.094 -0.126 0.000 1.045 141 V CA -0.193 62.086 62.300 -0.035 0.000 0.905 141 V CB 2.122 33.966 31.823 0.036 0.000 0.997 141 V HN 0.984 nan 8.190 nan 0.000 0.436 142 T N 7.102 121.560 114.554 -0.160 0.000 2.809 142 T HA 0.610 4.960 4.350 -0.000 0.000 0.284 142 T C -0.864 173.659 174.700 -0.294 0.000 0.992 142 T CA -0.746 61.223 62.100 -0.219 0.000 0.957 142 T CB 0.888 69.676 68.868 -0.133 0.000 0.942 142 T HN 0.488 nan 8.240 nan 0.000 0.439 143 L N 3.344 124.313 121.223 -0.424 0.000 2.416 143 L HA 0.924 5.264 4.340 -0.000 0.000 0.262 143 L C 1.066 177.805 176.870 -0.219 0.000 1.093 143 L CA -0.377 54.223 54.840 -0.400 0.000 0.801 143 L CB 0.644 42.397 42.059 -0.511 0.000 1.191 143 L HN 1.027 nan 8.230 nan 0.000 0.459 144 G N -0.850 107.977 108.800 0.046 0.000 2.684 144 G HA2 0.553 4.513 3.960 -0.000 0.000 0.290 144 G HA3 0.553 4.513 3.960 -0.000 0.000 0.290 144 G C -2.057 173.083 174.900 0.400 0.000 1.425 144 G CA -0.277 44.983 45.100 0.267 0.000 0.822 144 G HN 0.609 nan 8.290 nan 0.000 0.482 145 c N 0.163 118.981 118.600 0.363 0.000 2.481 145 c HA 0.601 5.171 4.570 -0.000 0.000 0.324 145 c C -0.588 173.580 174.090 0.131 0.000 1.170 145 c CA -0.605 55.821 56.329 0.162 0.000 1.361 145 c CB 0.688 43.161 42.510 -0.063 0.000 1.977 145 c HN 0.746 nan 8.230 nan 0.000 0.459 146 L N 5.686 126.989 121.223 0.133 0.000 2.255 146 L HA 0.588 4.928 4.340 -0.000 0.000 0.289 146 L C -0.432 176.514 176.870 0.126 0.000 1.046 146 L CA 0.278 55.212 54.840 0.158 0.000 0.816 146 L CB 0.993 43.187 42.059 0.225 0.000 1.197 146 L HN 0.505 nan 8.230 nan 0.000 0.427 147 V N 5.881 125.861 119.914 0.109 0.000 2.270 147 V HA 0.339 4.459 4.120 -0.000 0.000 0.263 147 V C 0.282 176.504 176.094 0.214 0.000 1.066 147 V CA -0.596 61.753 62.300 0.082 0.000 0.857 147 V CB 0.446 32.279 31.823 0.017 0.000 1.099 147 V HN 0.673 nan 8.190 nan 0.000 0.476 148 K N 3.084 123.586 120.400 0.169 0.000 2.138 148 K HA 0.590 4.910 4.320 -0.000 0.000 0.263 148 K C 0.902 177.595 176.600 0.156 0.000 0.965 148 K CA 0.130 56.530 56.287 0.189 0.000 0.868 148 K CB 1.369 34.014 32.500 0.242 0.000 1.083 148 K HN 0.852 nan 8.250 nan 0.000 0.443 149 G N 3.713 112.566 108.800 0.089 0.000 2.372 149 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.297 149 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.297 149 G C -0.655 174.285 174.900 0.066 0.000 1.005 149 G CA 1.101 46.219 45.100 0.031 0.000 1.173 149 G HN 0.636 nan 8.290 nan 0.000 0.511 150 Y N -1.751 118.575 120.300 0.043 0.000 2.567 150 Y HA 0.887 5.437 4.550 -0.000 0.000 0.333 150 Y C -0.413 175.599 175.900 0.187 0.000 1.106 150 Y CA -3.159 54.909 58.100 -0.054 0.000 1.157 150 Y CB 1.530 39.774 38.460 -0.359 0.000 1.277 150 Y HN 0.489 nan 8.280 nan 0.000 0.490 151 F N 3.084 123.166 119.950 0.220 0.000 2.654 151 F HA 0.617 5.144 4.527 -0.000 0.000 0.314 151 F C -3.121 172.974 175.800 0.492 0.000 1.116 151 F CA -1.935 56.268 58.000 0.339 0.000 1.017 151 F CB 2.276 41.380 39.000 0.173 0.000 1.285 151 F HN 0.476 nan 8.300 nan 0.000 0.448 152 P HA 0.264 nan 4.420 nan 0.000 0.314 152 P C -1.065 176.185 177.300 -0.084 0.000 1.306 152 P CA -0.294 62.215 63.100 -0.984 0.000 0.782 152 P CB 1.311 32.303 31.700 -1.180 0.000 1.337 153 E N 0.281 120.343 120.200 -0.230 0.000 2.390 153 E HA 0.231 4.581 4.350 -0.000 0.000 0.261 153 E C -1.710 174.842 176.600 -0.080 0.000 1.076 153 E CA -0.829 55.485 56.400 -0.143 0.000 0.905 153 E CB -0.012 29.466 29.700 -0.371 0.000 0.984 153 E HN 0.444 nan 8.360 nan 0.000 0.427 154 P HA 0.367 nan 4.420 nan 0.000 0.310 154 P C -1.028 176.236 177.300 -0.059 0.000 1.292 154 P CA -0.602 62.474 63.100 -0.041 0.000 0.861 154 P CB 1.399 33.060 31.700 -0.065 0.000 1.337 155 V N -4.018 115.785 119.914 -0.185 0.000 2.769 155 V HA 0.731 4.851 4.120 -0.000 0.000 0.312 155 V C -0.473 175.522 176.094 -0.165 0.000 1.061 155 V CA -0.513 61.620 62.300 -0.277 0.000 0.931 155 V CB 1.378 32.824 31.823 -0.630 0.000 1.010 155 V HN 0.486 nan 8.190 nan 0.000 0.433 156 T N 3.184 117.654 114.554 -0.140 0.000 2.842 156 T HA 0.589 4.939 4.350 -0.000 0.000 0.308 156 T C -0.295 174.330 174.700 -0.124 0.000 1.041 156 T CA -0.292 61.745 62.100 -0.104 0.000 0.964 156 T CB 1.070 69.887 68.868 -0.085 0.000 0.972 156 T HN 0.682 nan 8.240 nan 0.000 0.460 157 V N 2.723 122.570 119.914 -0.111 0.000 2.481 157 V HA 0.866 4.986 4.120 -0.000 0.000 0.286 157 V C 0.524 176.526 176.094 -0.154 0.000 1.042 157 V CA -0.453 61.746 62.300 -0.168 0.000 0.928 157 V CB 1.050 32.793 31.823 -0.134 0.000 0.986 157 V HN 1.126 nan 8.190 nan 0.000 0.462 158 S N 2.710 118.248 115.700 -0.270 0.000 2.595 158 S HA 0.835 5.305 4.470 -0.000 0.000 0.281 158 S C -1.455 172.932 174.600 -0.354 0.000 1.117 158 S CA -0.714 57.386 58.200 -0.167 0.000 0.873 158 S CB 1.284 64.431 63.200 -0.088 0.000 1.108 158 S HN 0.576 nan 8.310 nan 0.000 0.477 159 W N 1.424 122.712 121.300 -0.020 0.000 2.600 159 W HA 0.537 5.197 4.660 -0.000 0.000 0.325 159 W C 0.025 176.538 176.519 -0.009 0.000 1.034 159 W CA -0.215 57.121 57.345 -0.015 0.000 1.226 159 W CB 1.088 30.535 29.460 -0.020 0.000 1.379 159 W HN 0.744 nan 8.180 nan 0.000 0.466 160 N N 2.384 121.192 118.700 0.180 0.000 2.725 160 N HA -0.239 4.501 4.740 -0.000 0.000 0.251 160 N C 0.669 176.220 175.510 0.068 0.000 1.031 160 N CA 2.292 55.413 53.050 0.119 0.000 0.720 160 N CB -1.632 36.939 38.487 0.140 0.000 0.930 160 N HN 0.948 nan 8.380 nan 0.000 0.543 161 T N -2.582 111.989 114.554 0.029 0.000 4.040 161 T HA 0.055 4.405 4.350 -0.000 0.000 0.341 161 T C 1.885 176.597 174.700 0.020 0.000 0.758 161 T CA 2.296 64.400 62.100 0.008 0.000 1.893 161 T CB -1.794 67.078 68.868 0.006 0.000 1.886 161 T HN 1.979 nan 8.240 nan 0.000 0.833 162 G N -1.531 107.296 108.800 0.045 0.000 2.195 162 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.246 162 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.246 162 G C 1.384 176.313 174.900 0.049 0.000 0.984 162 G CA 1.079 46.207 45.100 0.046 0.000 0.633 162 G HN 1.525 nan 8.290 nan 0.000 0.525 163 S N -0.635 115.098 115.700 0.055 0.000 2.383 163 S HA 0.122 4.592 4.470 -0.000 0.000 0.227 163 S C 0.965 175.594 174.600 0.049 0.000 1.026 163 S CA 0.769 58.996 58.200 0.046 0.000 0.981 163 S CB 0.014 63.243 63.200 0.048 0.000 0.818 163 S HN 0.330 nan 8.310 nan 0.000 0.472 164 L N 2.813 124.085 121.223 0.081 0.000 2.356 164 L HA 0.242 4.582 4.340 -0.000 0.000 0.282 164 L C 1.120 178.021 176.870 0.051 0.000 1.132 164 L CA -0.050 54.827 54.840 0.062 0.000 0.923 164 L CB 0.327 42.447 42.059 0.102 0.000 1.278 164 L HN 0.165 nan 8.230 nan 0.000 0.436 165 S N -0.870 114.835 115.700 0.008 0.000 2.499 165 S HA 0.134 4.604 4.470 -0.000 0.000 0.225 165 S C 0.799 175.366 174.600 -0.056 0.000 1.050 165 S CA 0.121 58.316 58.200 -0.008 0.000 0.928 165 S CB 0.033 63.228 63.200 -0.007 0.000 0.803 165 S HN 0.537 nan 8.310 nan 0.000 0.506 166 S N 0.407 116.065 115.700 -0.070 0.000 2.616 166 S HA 0.653 5.123 4.470 -0.000 0.000 0.277 166 S C 1.167 175.676 174.600 -0.152 0.000 1.234 166 S CA -0.009 58.130 58.200 -0.102 0.000 1.028 166 S CB 0.794 63.953 63.200 -0.069 0.000 0.988 166 S HN 1.399 nan 8.310 nan 0.000 0.522 167 G N 0.126 108.804 108.800 -0.202 0.000 2.184 167 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 167 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 167 G C 0.029 174.714 174.900 -0.360 0.000 0.975 167 G CA 0.101 45.067 45.100 -0.224 0.000 0.642 167 G HN 1.132 nan 8.290 nan 0.000 0.536 168 V N 2.261 121.937 119.914 -0.397 0.000 2.530 168 V HA 0.515 4.635 4.120 -0.000 0.000 0.282 168 V C 0.231 176.033 176.094 -0.486 0.000 1.048 168 V CA -0.373 61.720 62.300 -0.344 0.000 0.997 168 V CB 1.336 33.082 31.823 -0.129 0.000 0.987 168 V HN 0.360 nan 8.190 nan 0.000 0.477 169 H N 2.192 121.249 119.070 -0.021 0.000 3.013 169 H HA 0.358 4.913 4.556 -0.000 0.000 0.326 169 H C -0.580 174.781 175.328 0.054 0.000 0.973 169 H CA -0.411 55.591 56.048 -0.076 0.000 1.369 169 H CB 2.002 31.677 29.762 -0.146 0.000 1.598 169 H HN 0.560 nan 8.280 nan 0.000 0.518 170 T N 4.875 119.487 114.554 0.096 0.000 2.758 170 T HA 0.325 4.675 4.350 -0.000 0.000 0.285 170 T C 0.232 174.987 174.700 0.091 0.000 0.981 170 T CA -0.481 61.740 62.100 0.203 0.000 0.965 170 T CB 0.248 69.202 68.868 0.144 0.000 0.927 170 T HN 0.141 nan 8.240 nan 0.000 0.448 171 F N 4.117 124.136 119.950 0.115 0.000 2.370 171 F HA 0.427 4.954 4.527 -0.000 0.000 0.319 171 F C -1.452 174.396 175.800 0.081 0.000 1.129 171 F CA -2.434 55.618 58.000 0.087 0.000 1.109 171 F CB 0.044 39.089 39.000 0.075 0.000 1.262 171 F HN 0.327 nan 8.300 nan 0.000 0.534 172 P HA 0.168 nan 4.420 nan 0.000 0.268 172 P C -0.878 176.535 177.300 0.188 0.000 1.204 172 P CA -0.215 62.983 63.100 0.162 0.000 0.768 172 P CB 0.642 32.417 31.700 0.126 0.000 0.842 173 A N 3.196 126.118 122.820 0.169 0.000 2.346 173 A HA 0.477 4.797 4.320 -0.000 0.000 0.252 173 A C 0.316 178.029 177.584 0.214 0.000 1.089 173 A CA -0.262 51.900 52.037 0.208 0.000 0.797 173 A CB 0.157 19.281 19.000 0.207 0.000 1.047 173 A HN 0.522 nan 8.150 nan 0.000 0.494 174 V N -0.747 119.292 119.914 0.209 0.000 2.735 174 V HA 0.760 4.880 4.120 -0.000 0.000 0.310 174 V C -0.805 175.343 176.094 0.090 0.000 1.061 174 V CA -0.961 61.424 62.300 0.142 0.000 0.913 174 V CB 1.395 33.266 31.823 0.080 0.000 1.005 174 V HN 0.855 nan 8.190 nan 0.000 0.428 175 L N 4.672 125.891 121.223 -0.007 0.000 2.282 175 L HA 0.673 5.013 4.340 -0.000 0.000 0.288 175 L C -0.065 176.718 176.870 -0.145 0.000 1.033 175 L CA 0.225 54.930 54.840 -0.224 0.000 0.807 175 L CB 1.490 43.367 42.059 -0.304 0.000 1.209 175 L HN 1.007 nan 8.230 nan 0.000 0.423 176 Q N 2.969 122.670 119.800 -0.165 0.000 2.650 176 Q HA 0.492 4.832 4.340 -0.000 0.000 0.239 176 Q C -0.720 175.208 176.000 -0.120 0.000 0.893 176 Q CA -0.617 55.123 55.803 -0.106 0.000 0.755 176 Q CB 0.905 29.604 28.738 -0.064 0.000 1.349 176 Q HN 0.525 nan 8.270 nan 0.000 0.461 177 S N 2.490 118.117 115.700 -0.122 0.000 3.963 177 S HA -0.107 4.363 4.470 -0.000 0.000 0.438 177 S C -0.058 174.439 174.600 -0.171 0.000 0.879 177 S CA 0.815 58.942 58.200 -0.121 0.000 1.262 177 S CB -1.182 61.964 63.200 -0.090 0.000 0.850 177 S HN 1.008 nan 8.310 nan 0.000 0.570 178 D N -0.664 119.609 120.400 -0.213 0.000 2.931 178 D HA -0.222 4.418 4.640 -0.000 0.000 0.228 178 D C -0.108 176.015 176.300 -0.295 0.000 1.180 178 D CA 1.479 55.304 54.000 -0.290 0.000 0.784 178 D CB -0.688 39.909 40.800 -0.337 0.000 1.093 178 D HN 0.639 nan 8.370 nan 0.000 0.421 179 L N 0.388 121.450 121.223 -0.268 0.000 2.409 179 L HA 0.332 4.672 4.340 -0.000 0.000 0.272 179 L C -0.175 176.505 176.870 -0.316 0.000 0.980 179 L CA -0.898 53.824 54.840 -0.195 0.000 0.826 179 L CB 1.437 43.430 42.059 -0.110 0.000 1.268 179 L HN -0.197 nan 8.230 nan 0.000 0.407 180 Y N 1.212 121.319 120.300 -0.322 0.000 2.307 180 Y HA 0.471 5.021 4.550 -0.000 0.000 0.324 180 Y C 0.748 176.324 175.900 -0.541 0.000 1.238 180 Y CA -0.057 57.727 58.100 -0.528 0.000 1.280 180 Y CB 1.774 39.675 38.460 -0.932 0.000 1.248 180 Y HN 0.417 nan 8.280 nan 0.000 0.508 181 T N 4.655 119.192 114.554 -0.028 0.000 3.071 181 T HA 0.592 4.942 4.350 -0.000 0.000 0.311 181 T C -1.654 173.166 174.700 0.201 0.000 1.042 181 T CA -0.742 61.426 62.100 0.113 0.000 1.028 181 T CB 0.390 69.307 68.868 0.081 0.000 1.068 181 T HN 0.752 nan 8.240 nan 0.000 0.451 182 L N 2.752 124.147 121.223 0.285 0.000 2.277 182 L HA 0.989 5.329 4.340 -0.000 0.000 0.254 182 L C -1.282 175.702 176.870 0.190 0.000 1.044 182 L CA -0.685 54.301 54.840 0.243 0.000 0.842 182 L CB 2.075 44.308 42.059 0.290 0.000 1.422 182 L HN 0.697 nan 8.230 nan 0.000 0.422 183 S N 0.677 116.490 115.700 0.187 0.000 2.541 183 S HA 0.675 5.145 4.470 -0.000 0.000 0.280 183 S C -1.340 173.434 174.600 0.291 0.000 1.112 183 S CA -0.360 57.939 58.200 0.165 0.000 0.925 183 S CB 1.874 65.095 63.200 0.034 0.000 1.067 183 S HN 0.827 nan 8.310 nan 0.000 0.479 184 S N 1.943 117.836 115.700 0.323 0.000 2.526 184 S HA 0.828 5.298 4.470 -0.000 0.000 0.293 184 S C -0.939 174.008 174.600 0.578 0.000 1.092 184 S CA -0.403 58.088 58.200 0.486 0.000 0.980 184 S CB 1.294 64.762 63.200 0.446 0.000 1.048 184 S HN 1.085 nan 8.310 nan 0.000 0.483 185 S N 2.201 118.182 115.700 0.467 0.000 2.599 185 S HA 0.859 5.329 4.470 -0.000 0.000 0.287 185 S C -1.151 173.273 174.600 -0.293 0.000 1.105 185 S CA -0.754 57.522 58.200 0.127 0.000 0.899 185 S CB 1.547 64.850 63.200 0.172 0.000 1.100 185 S HN 0.986 nan 8.310 nan 0.000 0.482 186 V N 1.273 120.735 119.914 -0.753 0.000 2.760 186 V HA 0.726 4.846 4.120 -0.000 0.000 0.309 186 V C -1.088 174.712 176.094 -0.490 0.000 1.077 186 V CA -0.122 61.681 62.300 -0.828 0.000 0.910 186 V CB 2.264 33.161 31.823 -1.543 0.000 1.008 186 V HN 1.151 nan 8.190 nan 0.000 0.424 187 T N 5.995 120.376 114.554 -0.289 0.000 2.797 187 T HA 0.732 5.082 4.350 -0.000 0.000 0.279 187 T C -0.467 174.140 174.700 -0.155 0.000 0.991 187 T CA -0.249 61.742 62.100 -0.181 0.000 0.979 187 T CB 1.368 70.190 68.868 -0.077 0.000 0.943 187 T HN 1.144 nan 8.240 nan 0.000 0.444 188 V N 1.148 120.988 119.914 -0.124 0.000 3.160 188 V HA 0.806 4.926 4.120 -0.000 0.000 0.310 188 V C -3.182 172.902 176.094 -0.017 0.000 1.181 188 V CA -3.388 58.873 62.300 -0.065 0.000 1.047 188 V CB 1.740 33.531 31.823 -0.052 0.000 1.068 188 V HN 0.478 nan 8.190 nan 0.000 0.441 189 P HA 0.232 nan 4.420 nan 0.000 0.271 189 P C 0.968 178.303 177.300 0.060 0.000 1.216 189 P CA 0.347 63.463 63.100 0.027 0.000 0.771 189 P CB 1.001 32.716 31.700 0.025 0.000 0.864 190 S N 1.164 116.900 115.700 0.061 0.000 2.462 190 S HA -0.213 4.257 4.470 -0.000 0.000 0.243 190 S C 1.661 176.321 174.600 0.101 0.000 1.003 190 S CA 1.691 59.947 58.200 0.094 0.000 0.970 190 S CB -1.222 62.020 63.200 0.070 0.000 0.762 190 S HN 0.567 nan 8.310 nan 0.000 0.510 191 S N 1.037 116.780 115.700 0.072 0.000 2.425 191 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 191 S C 1.810 176.454 174.600 0.073 0.000 1.024 191 S CA 0.899 59.133 58.200 0.056 0.000 0.951 191 S CB -1.243 61.978 63.200 0.036 0.000 0.796 191 S HN 0.469 nan 8.310 nan 0.000 0.498 192 T N 0.519 115.131 114.554 0.096 0.000 2.759 192 T HA -0.062 4.288 4.350 -0.000 0.000 0.269 192 T C 0.068 174.888 174.700 0.200 0.000 1.042 192 T CA 1.415 63.587 62.100 0.121 0.000 1.140 192 T CB -0.232 68.701 68.868 0.110 0.000 0.864 192 T HN 0.725 nan 8.240 nan 0.000 0.455 193 W N 0.450 121.752 121.300 0.004 0.000 2.936 193 W HA 0.448 5.108 4.660 -0.000 0.000 0.338 193 W C -2.598 173.927 176.519 0.010 0.000 1.121 193 W CA -2.219 55.133 57.345 0.011 0.000 1.209 193 W CB 1.451 30.918 29.460 0.012 0.000 1.420 193 W HN -0.185 nan 8.180 nan 0.000 0.516 194 P HA -0.111 nan 4.420 nan 0.000 0.237 194 P C 1.698 178.723 177.300 -0.459 0.000 1.178 194 P CA 1.317 63.652 63.100 -1.275 0.000 0.766 194 P CB 0.281 31.275 31.700 -1.176 0.000 0.876 195 S N -0.008 115.562 115.700 -0.217 0.000 2.434 195 S HA -0.239 4.231 4.470 -0.000 0.000 0.240 195 S C 1.044 175.618 174.600 -0.045 0.000 1.052 195 S CA 1.453 59.597 58.200 -0.093 0.000 1.198 195 S CB -0.652 62.532 63.200 -0.027 0.000 1.124 195 S HN 0.172 nan 8.310 nan 0.000 0.426 196 E N 0.797 121.014 120.200 0.030 0.000 2.318 196 E HA 0.356 4.706 4.350 -0.000 0.000 0.265 196 E C -0.601 176.081 176.600 0.137 0.000 1.069 196 E CA 0.008 56.453 56.400 0.075 0.000 0.893 196 E CB 1.150 30.907 29.700 0.095 0.000 1.076 196 E HN 0.317 nan 8.360 nan 0.000 0.414 197 T N 1.988 116.619 114.554 0.130 0.000 2.884 197 T HA 0.391 4.741 4.350 -0.000 0.000 0.298 197 T C -0.697 174.148 174.700 0.240 0.000 0.998 197 T CA -0.438 61.768 62.100 0.177 0.000 1.124 197 T CB 0.557 69.495 68.868 0.117 0.000 0.931 197 T HN 0.228 nan 8.240 nan 0.000 0.531 198 V N 3.802 123.909 119.914 0.321 0.000 2.483 198 V HA 0.513 4.633 4.120 -0.000 0.000 0.297 198 V C -0.098 176.163 176.094 0.278 0.000 1.027 198 V CA -0.753 61.725 62.300 0.297 0.000 0.855 198 V CB 2.078 34.051 31.823 0.249 0.000 0.995 198 V HN 1.015 nan 8.190 nan 0.000 0.424 199 T N 3.166 117.862 114.554 0.236 0.000 2.886 199 T HA 0.414 4.764 4.350 -0.000 0.000 0.292 199 T C -0.373 174.315 174.700 -0.020 0.000 1.012 199 T CA -0.477 61.690 62.100 0.112 0.000 0.982 199 T CB 1.473 70.373 68.868 0.053 0.000 1.018 199 T HN 0.949 nan 8.240 nan 0.000 0.451 200 c N 3.024 121.438 118.600 -0.312 0.000 2.319 200 c HA 0.741 5.311 4.570 -0.000 0.000 0.335 200 c C -0.267 173.539 174.090 -0.473 0.000 1.274 200 c CA -1.098 54.724 56.329 -0.844 0.000 1.806 200 c CB -1.079 40.479 42.510 -1.587 0.000 2.329 200 c HN 0.885 nan 8.230 nan 0.000 0.524 201 N N 3.001 121.454 118.700 -0.411 0.000 2.457 201 N HA 0.543 5.283 4.740 -0.000 0.000 0.250 201 N C -0.840 174.518 175.510 -0.254 0.000 0.982 201 N CA -0.469 52.431 53.050 -0.250 0.000 0.941 201 N CB 1.634 40.026 38.487 -0.160 0.000 1.120 201 N HN 0.629 nan 8.380 nan 0.000 0.505 202 V N 1.040 120.823 119.914 -0.219 0.000 2.472 202 V HA 0.834 4.954 4.120 -0.000 0.000 0.290 202 V C -0.062 175.945 176.094 -0.146 0.000 1.037 202 V CA -0.739 61.441 62.300 -0.200 0.000 0.908 202 V CB 1.236 32.934 31.823 -0.207 0.000 0.985 202 V HN 0.802 nan 8.190 nan 0.000 0.454 203 A N 2.922 125.663 122.820 -0.132 0.000 2.374 203 A HA 0.704 5.024 4.320 -0.000 0.000 0.305 203 A C -1.163 176.388 177.584 -0.055 0.000 1.053 203 A CA -0.496 51.490 52.037 -0.085 0.000 0.726 203 A CB 1.052 20.003 19.000 -0.081 0.000 1.229 203 A HN 0.951 nan 8.150 nan 0.000 0.431 204 H N 3.867 122.847 119.070 -0.151 0.000 2.530 204 H HA 0.444 5.000 4.556 -0.000 0.000 0.246 204 H C -2.362 172.910 175.328 -0.092 0.000 1.346 204 H CA -2.179 53.777 56.048 -0.153 0.000 1.424 204 H CB 1.022 30.701 29.762 -0.138 0.000 1.445 204 H HN 0.334 nan 8.280 nan 0.000 0.511 205 P HA -0.284 nan 4.420 nan 0.000 0.217 205 P C 1.411 178.525 177.300 -0.310 0.000 1.162 205 P CA 2.577 65.545 63.100 -0.219 0.000 0.901 205 P CB 0.147 31.748 31.700 -0.165 0.000 0.793 206 A N -0.380 122.130 122.820 -0.517 0.000 1.997 206 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 206 A C 2.084 179.495 177.584 -0.289 0.000 1.172 206 A CA 2.621 54.401 52.037 -0.428 0.000 0.645 206 A CB -1.443 17.257 19.000 -0.500 0.000 0.813 206 A HN 0.404 nan 8.150 nan 0.000 0.454 207 S N -2.848 112.657 115.700 -0.326 0.000 2.593 207 S HA 0.353 4.823 4.470 -0.000 0.000 0.236 207 S C 0.496 175.086 174.600 -0.017 0.000 0.991 207 S CA 0.746 58.924 58.200 -0.037 0.000 0.963 207 S CB -0.166 63.147 63.200 0.188 0.000 0.865 207 S HN 0.811 nan 8.310 nan 0.000 0.488 208 S N 0.891 116.552 115.700 -0.065 0.000 3.581 208 S HA -0.133 4.337 4.470 -0.000 0.000 0.354 208 S C 0.097 174.689 174.600 -0.013 0.000 1.059 208 S CA 1.108 59.285 58.200 -0.039 0.000 1.060 208 S CB -2.241 60.945 63.200 -0.025 0.000 0.908 208 S HN 0.798 nan 8.310 nan 0.000 0.475 209 T N 1.632 116.189 114.554 0.006 0.000 2.823 209 T HA 0.618 4.968 4.350 -0.000 0.000 0.279 209 T C -0.205 174.493 174.700 -0.003 0.000 0.998 209 T CA -0.613 61.499 62.100 0.020 0.000 0.994 209 T CB 1.956 70.863 68.868 0.064 0.000 0.960 209 T HN 0.315 nan 8.240 nan 0.000 0.448 210 K N 2.365 122.751 120.400 -0.024 0.000 2.535 210 K HA 0.637 4.957 4.320 -0.000 0.000 0.250 210 K C -1.860 174.707 176.600 -0.055 0.000 0.948 210 K CA -0.623 55.637 56.287 -0.046 0.000 0.796 210 K CB 1.448 33.921 32.500 -0.045 0.000 1.216 210 K HN 0.396 nan 8.250 nan 0.000 0.432 211 V N 3.041 122.908 119.914 -0.079 0.000 2.588 211 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 211 V C -1.080 174.952 176.094 -0.103 0.000 1.042 211 V CA -0.938 61.311 62.300 -0.086 0.000 0.877 211 V CB 1.934 33.696 31.823 -0.102 0.000 0.996 211 V HN 0.769 nan 8.190 nan 0.000 0.425 212 D N 3.389 123.739 120.400 -0.082 0.000 2.381 212 D HA 0.467 5.107 4.640 -0.000 0.000 0.235 212 D C -0.498 175.761 176.300 -0.067 0.000 1.068 212 D CA -0.543 53.405 54.000 -0.086 0.000 0.832 212 D CB 2.358 43.124 40.800 -0.057 0.000 1.101 212 D HN 0.311 nan 8.370 nan 0.000 0.515 213 K N 1.753 122.104 120.400 -0.083 0.000 2.425 213 K HA 0.170 4.490 4.320 -0.000 0.000 0.259 213 K C -0.345 176.256 176.600 0.002 0.000 0.978 213 K CA -0.688 55.575 56.287 -0.041 0.000 0.883 213 K CB 1.141 33.606 32.500 -0.058 0.000 1.110 213 K HN 0.100 nan 8.250 nan 0.000 0.436 214 K N 4.276 124.702 120.400 0.043 0.000 2.412 214 K HA 0.098 4.418 4.320 -0.000 0.000 0.281 214 K C -0.279 176.406 176.600 0.143 0.000 1.027 214 K CA -0.409 55.937 56.287 0.097 0.000 0.989 214 K CB 0.367 32.925 32.500 0.097 0.000 0.935 214 K HN 0.639 nan 8.250 nan 0.000 0.475 215 I N 5.611 126.308 120.570 0.212 0.000 2.297 215 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 215 I C -0.781 175.586 176.117 0.417 0.000 1.033 215 I CA -0.398 61.055 61.300 0.255 0.000 1.253 215 I CB 0.876 39.006 38.000 0.217 0.000 1.396 215 I HN 0.303 nan 8.210 nan 0.000 0.476 216 V N 5.917 126.037 119.914 0.342 0.000 2.769 216 V HA 0.781 4.901 4.120 -0.000 0.000 0.312 216 V C -2.047 174.276 176.094 0.382 0.000 1.058 216 V CA -1.454 61.045 62.300 0.333 0.000 0.952 216 V CB 0.798 32.718 31.823 0.161 0.000 1.019 216 V HN 0.759 nan 8.190 nan 0.000 0.445 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P CA 0.000 63.236 63.100 0.226 0.000 0.800 217 P CB 0.000 31.642 31.700 -0.096 0.000 0.726