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 3mlt_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGE VKQPGQSLKI ScKSSGYNFL DSWIGWVRQI PGKGLEWIGI DATA SEQUENCE IPDDSDAHYS PSFEGQVTMS VDKSISTAYL QLQASDTGKY FcTRLYLFEF DATA SEQUENCE DLWGQGTMIL VSSGTTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS 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 0.000 176.647 176.600 0.078 0.000 1.382 1 E CA 0.000 56.433 56.400 0.054 0.000 0.976 1 E CB 0.000 29.727 29.700 0.045 0.000 0.812 2 V N 2.516 122.488 119.914 0.096 0.000 2.439 2 V HA 0.266 4.386 4.120 -0.000 0.000 0.271 2 V C 0.096 176.263 176.094 0.123 0.000 1.040 2 V CA 0.840 63.227 62.300 0.145 0.000 1.002 2 V CB 0.078 31.976 31.823 0.125 0.000 1.000 2 V HN 0.570 nan 8.190 nan 0.000 0.477 3 Q N 5.452 125.343 119.800 0.151 0.000 2.482 3 Q HA 0.653 4.993 4.340 -0.000 0.000 0.286 3 Q C -1.939 174.135 176.000 0.124 0.000 1.007 3 Q CA -1.068 54.803 55.803 0.115 0.000 0.801 3 Q CB 2.426 31.207 28.738 0.072 0.000 1.455 3 Q HN 0.491 nan 8.270 nan 0.000 0.398 4 L N 1.657 122.932 121.223 0.087 0.000 2.319 4 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 4 L C -0.987 175.899 176.870 0.027 0.000 1.005 4 L CA -1.048 53.819 54.840 0.045 0.000 0.828 4 L CB 1.977 44.046 42.059 0.017 0.000 1.227 4 L HN 0.438 nan 8.230 nan 0.000 0.415 5 V N 3.461 123.374 119.914 -0.002 0.000 2.357 5 V HA 0.313 4.433 4.120 -0.000 0.000 0.284 5 V C 0.100 176.194 176.094 -0.001 0.000 1.018 5 V CA -0.601 61.703 62.300 0.007 0.000 0.841 5 V CB 1.672 33.495 31.823 0.001 0.000 0.991 5 V HN 0.703 nan 8.190 nan 0.000 0.437 6 E N 2.153 122.368 120.200 0.026 0.000 2.250 6 E HA 0.516 4.866 4.350 -0.000 0.000 0.265 6 E C -0.009 176.618 176.600 0.045 0.000 1.033 6 E CA -0.437 55.989 56.400 0.042 0.000 0.888 6 E CB 1.641 31.382 29.700 0.069 0.000 1.151 6 E HN 0.778 nan 8.360 nan 0.000 0.412 7 S N -0.053 115.684 115.700 0.061 0.000 2.681 7 S HA 0.456 4.926 4.470 -0.000 0.000 0.270 7 S C 0.604 175.232 174.600 0.046 0.000 1.209 7 S CA -0.743 57.488 58.200 0.051 0.000 0.988 7 S CB 1.028 64.267 63.200 0.064 0.000 1.006 7 S HN 0.587 nan 8.310 nan 0.000 0.558 8 G N -0.489 108.334 108.800 0.038 0.000 2.614 8 G HA2 0.454 4.414 3.960 -0.000 0.000 0.239 8 G HA3 0.454 4.414 3.960 -0.000 0.000 0.239 8 G C 0.505 175.425 174.900 0.034 0.000 1.240 8 G CA -0.344 44.775 45.100 0.032 0.000 0.842 8 G HN 0.991 nan 8.290 nan 0.000 0.584 9 G N -0.283 108.535 108.800 0.031 0.000 2.614 9 G HA2 0.458 4.418 3.960 -0.000 0.000 0.239 9 G HA3 0.458 4.418 3.960 -0.000 0.000 0.239 9 G C -0.222 174.702 174.900 0.039 0.000 1.240 9 G CA -0.262 44.861 45.100 0.037 0.000 0.842 9 G HN 0.528 nan 8.290 nan 0.000 0.584 10 E N -0.425 119.803 120.200 0.047 0.000 2.314 10 E HA 0.418 4.768 4.350 -0.000 0.000 0.272 10 E C -1.287 175.354 176.600 0.069 0.000 0.884 10 E CA -0.691 55.737 56.400 0.047 0.000 0.753 10 E CB 2.766 32.484 29.700 0.029 0.000 1.213 10 E HN 0.186 nan 8.360 nan 0.000 0.432 11 V N 3.364 123.328 119.914 0.082 0.000 2.444 11 V HA 0.406 4.526 4.120 -0.000 0.000 0.294 11 V C -0.404 175.753 176.094 0.105 0.000 1.022 11 V CA -0.646 61.730 62.300 0.126 0.000 0.850 11 V CB 1.523 33.453 31.823 0.178 0.000 0.992 11 V HN 0.449 nan 8.190 nan 0.000 0.426 12 K N 3.444 123.897 120.400 0.088 0.000 2.482 12 K HA 0.581 4.901 4.320 -0.000 0.000 0.257 12 K C -0.997 175.625 176.600 0.036 0.000 0.969 12 K CA -0.849 55.468 56.287 0.050 0.000 0.842 12 K CB 2.369 34.885 32.500 0.026 0.000 1.359 12 K HN 0.591 nan 8.250 nan 0.000 0.441 13 Q N 0.812 120.621 119.800 0.014 0.000 2.227 13 Q HA 0.436 4.776 4.340 -0.000 0.000 0.245 13 Q C -2.353 173.641 176.000 -0.010 0.000 0.926 13 Q CA -2.237 53.562 55.803 -0.007 0.000 0.895 13 Q CB 0.093 28.823 28.738 -0.014 0.000 1.230 13 Q HN 0.165 nan 8.270 nan 0.000 0.450 14 P HA 0.006 nan 4.420 nan 0.000 0.265 14 P C 0.651 177.940 177.300 -0.019 0.000 1.193 14 P CA 1.197 64.286 63.100 -0.018 0.000 0.765 14 P CB 0.243 31.928 31.700 -0.024 0.000 0.823 15 G N 0.987 109.776 108.800 -0.019 0.000 2.184 15 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.264 15 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.264 15 G C 0.228 175.116 174.900 -0.020 0.000 0.975 15 G CA -0.203 44.884 45.100 -0.021 0.000 0.642 15 G HN 0.572 nan 8.290 nan 0.000 0.536 16 Q N 0.452 120.241 119.800 -0.018 0.000 2.382 16 Q HA 0.541 4.881 4.340 -0.000 0.000 0.229 16 Q C 0.802 176.787 176.000 -0.025 0.000 1.006 16 Q CA 0.381 56.173 55.803 -0.018 0.000 0.916 16 Q CB 1.131 29.863 28.738 -0.011 0.000 1.235 16 Q HN 0.631 nan 8.270 nan 0.000 0.512 17 S N 0.736 116.420 115.700 -0.028 0.000 2.651 17 S HA 0.767 5.237 4.470 -0.000 0.000 0.291 17 S C -0.973 173.603 174.600 -0.041 0.000 1.141 17 S CA -0.750 57.428 58.200 -0.038 0.000 1.027 17 S CB 1.326 64.502 63.200 -0.040 0.000 1.043 17 S HN 0.438 nan 8.310 nan 0.000 0.530 18 L N 0.714 121.903 121.223 -0.056 0.000 2.643 18 L HA 0.643 4.983 4.340 -0.000 0.000 0.257 18 L C -1.516 175.306 176.870 -0.080 0.000 0.922 18 L CA -0.294 54.510 54.840 -0.060 0.000 0.909 18 L CB 1.923 43.944 42.059 -0.063 0.000 1.424 18 L HN 1.012 nan 8.230 nan 0.000 0.422 19 K N 5.767 126.129 120.400 -0.063 0.000 2.545 19 K HA 0.723 5.043 4.320 -0.000 0.000 0.252 19 K C -1.261 175.352 176.600 0.021 0.000 0.948 19 K CA -0.640 55.616 56.287 -0.053 0.000 0.827 19 K CB 1.160 33.604 32.500 -0.092 0.000 1.128 19 K HN 0.706 nan 8.250 nan 0.000 0.429 20 I N 0.715 121.298 120.570 0.022 0.000 2.525 20 I HA 0.612 4.782 4.170 -0.000 0.000 0.301 20 I C -0.304 175.943 176.117 0.218 0.000 0.992 20 I CA -0.554 60.795 61.300 0.082 0.000 1.162 20 I CB 2.014 40.016 38.000 0.002 0.000 1.332 20 I HN 0.628 nan 8.210 nan 0.000 0.458 21 S N 4.356 120.180 115.700 0.207 0.000 2.677 21 S HA 0.722 5.192 4.470 -0.000 0.000 0.304 21 S C -0.769 173.886 174.600 0.091 0.000 1.108 21 S CA -0.703 57.549 58.200 0.087 0.000 0.944 21 S CB 1.749 64.936 63.200 -0.022 0.000 1.127 21 S HN 1.037 nan 8.310 nan 0.000 0.511 22 c N 1.973 120.546 118.600 -0.045 0.000 3.027 22 c HA 0.561 5.131 4.570 -0.000 0.000 0.350 22 c C -0.778 173.209 174.090 -0.171 0.000 1.042 22 c CA -0.519 55.770 56.329 -0.067 0.000 1.350 22 c CB -0.383 42.057 42.510 -0.117 0.000 1.809 22 c HN 1.004 nan 8.230 nan 0.000 0.513 23 K N 3.761 124.065 120.400 -0.161 0.000 2.227 23 K HA 0.567 4.887 4.320 -0.000 0.000 0.280 23 K C 0.327 176.813 176.600 -0.190 0.000 1.041 23 K CA 0.158 56.309 56.287 -0.226 0.000 0.905 23 K CB 1.203 33.601 32.500 -0.170 0.000 1.068 23 K HN 0.869 nan 8.250 nan 0.000 0.470 24 S N 1.607 117.130 115.700 -0.296 0.000 2.565 24 S HA 0.606 5.076 4.470 -0.000 0.000 0.290 24 S C -0.554 173.901 174.600 -0.242 0.000 1.150 24 S CA -0.694 57.392 58.200 -0.190 0.000 1.058 24 S CB 1.538 64.615 63.200 -0.206 0.000 1.032 24 S HN 0.541 nan 8.310 nan 0.000 0.510 25 S N -0.082 115.552 115.700 -0.109 0.000 2.588 25 S HA 0.851 5.321 4.470 -0.000 0.000 0.275 25 S C 0.562 175.172 174.600 0.017 0.000 1.130 25 S CA -0.480 57.657 58.200 -0.104 0.000 0.855 25 S CB 0.928 64.094 63.200 -0.058 0.000 1.116 25 S HN 2.296 nan 8.310 nan 0.000 0.472 26 G N -0.087 108.717 108.800 0.008 0.000 2.157 26 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.248 26 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.248 26 G C -0.323 174.704 174.900 0.211 0.000 0.979 26 G CA 0.829 45.992 45.100 0.105 0.000 0.650 26 G HN 1.998 nan 8.290 nan 0.000 0.529 27 Y N -2.035 118.301 120.300 0.060 0.000 2.713 27 Y HA 0.635 5.185 4.550 -0.000 0.000 0.335 27 Y C -0.673 175.297 175.900 0.116 0.000 1.222 27 Y CA -1.153 57.002 58.100 0.092 0.000 1.061 27 Y CB 0.435 38.971 38.460 0.126 0.000 1.314 27 Y HN 0.083 nan 8.280 nan 0.000 0.453 28 N N 1.859 120.705 118.700 0.242 0.000 2.415 28 N HA 0.085 4.825 4.740 -0.000 0.000 0.250 28 N C -0.118 175.467 175.510 0.125 0.000 1.127 28 N CA -0.345 52.780 53.050 0.125 0.000 0.945 28 N CB 0.221 38.803 38.487 0.159 0.000 1.196 28 N HN 0.685 nan 8.380 nan 0.000 0.499 29 F N 4.360 124.154 119.950 -0.260 0.000 2.502 29 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 29 F C 0.797 176.545 175.800 -0.087 0.000 1.111 29 F CA 0.793 58.642 58.000 -0.252 0.000 1.445 29 F CB 0.311 39.118 39.000 -0.322 0.000 1.081 29 F HN 0.513 nan 8.300 nan 0.000 0.558 30 L N -0.179 121.006 121.223 -0.062 0.000 2.741 30 L HA 0.201 4.541 4.340 -0.000 0.000 0.237 30 L C -0.118 176.689 176.870 -0.107 0.000 1.178 30 L CA 0.196 54.949 54.840 -0.145 0.000 0.973 30 L CB -0.148 41.886 42.059 -0.042 0.000 1.255 30 L HN -0.047 nan 8.230 nan 0.000 0.498 31 D N 0.449 120.829 120.400 -0.033 0.000 2.908 31 D HA 0.193 4.833 4.640 -0.000 0.000 0.361 31 D C -0.397 175.985 176.300 0.136 0.000 1.416 31 D CA 0.058 54.086 54.000 0.047 0.000 0.796 31 D CB 0.582 41.456 40.800 0.122 0.000 1.185 31 D HN 0.171 nan 8.370 nan 0.000 0.451 32 S N -2.017 113.637 115.700 -0.078 0.000 2.627 32 S HA 0.583 5.053 4.470 -0.000 0.000 0.268 32 S C -1.174 173.246 174.600 -0.300 0.000 1.130 32 S CA -1.206 56.880 58.200 -0.189 0.000 0.819 32 S CB 0.615 63.628 63.200 -0.312 0.000 1.100 32 S HN 0.086 nan 8.310 nan 0.000 0.465 33 W N 0.161 121.310 121.300 -0.253 0.000 2.485 33 W HA 0.758 5.418 4.660 -0.000 0.000 0.364 33 W C -0.211 176.199 176.519 -0.183 0.000 1.171 33 W CA -0.871 56.372 57.345 -0.171 0.000 1.304 33 W CB 0.663 30.062 29.460 -0.101 0.000 1.335 33 W HN 0.486 nan 8.180 nan 0.000 0.643 34 I N 1.965 122.613 120.570 0.129 0.000 2.433 34 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 34 I C 0.458 176.569 176.117 -0.009 0.000 1.001 34 I CA -0.494 60.791 61.300 -0.026 0.000 1.119 34 I CB 0.814 38.780 38.000 -0.056 0.000 1.289 34 I HN 0.514 nan 8.210 nan 0.000 0.438 35 G N 4.858 113.533 108.800 -0.208 0.000 2.410 35 G HA2 0.555 4.515 3.960 -0.000 0.000 0.330 35 G HA3 0.555 4.515 3.960 -0.000 0.000 0.330 35 G C -1.967 172.612 174.900 -0.535 0.000 1.142 35 G CA -0.355 44.614 45.100 -0.219 0.000 0.902 35 G HN 0.537 nan 8.290 nan 0.000 0.491 36 W N 0.252 121.442 121.300 -0.183 0.000 2.736 36 W HA 0.596 5.256 4.660 -0.000 0.000 0.335 36 W C -0.755 175.665 176.519 -0.166 0.000 1.059 36 W CA -0.655 56.588 57.345 -0.170 0.000 1.226 36 W CB 2.742 32.115 29.460 -0.145 0.000 1.416 36 W HN 0.343 nan 8.180 nan 0.000 0.505 37 V N 3.081 123.114 119.914 0.199 0.000 2.777 37 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 37 V C -0.500 175.724 176.094 0.216 0.000 1.112 37 V CA -1.267 61.146 62.300 0.189 0.000 0.917 37 V CB 1.762 33.748 31.823 0.273 0.000 1.018 37 V HN 0.566 nan 8.190 nan 0.000 0.426 38 R N 3.234 123.747 120.500 0.023 0.000 2.604 38 R HA 0.708 5.048 4.340 -0.000 0.000 0.287 38 R C -0.865 175.439 176.300 0.006 0.000 0.970 38 R CA -0.534 55.449 56.100 -0.195 0.000 0.946 38 R CB 1.804 31.835 30.300 -0.449 0.000 1.127 38 R HN 0.805 nan 8.270 nan 0.000 0.473 39 Q N 4.545 124.336 119.800 -0.016 0.000 2.275 39 Q HA 0.304 4.644 4.340 -0.000 0.000 0.266 39 Q C -1.289 174.718 176.000 0.012 0.000 1.002 39 Q CA -0.597 55.250 55.803 0.073 0.000 0.761 39 Q CB 1.528 30.391 28.738 0.209 0.000 1.255 39 Q HN 0.644 nan 8.270 nan 0.000 0.446 40 I N 6.391 126.977 120.570 0.027 0.000 2.395 40 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 40 I C -1.915 174.233 176.117 0.051 0.000 1.023 40 I CA -2.027 59.294 61.300 0.035 0.000 1.350 40 I CB 1.122 39.150 38.000 0.047 0.000 1.409 40 I HN 0.429 nan 8.210 nan 0.000 0.507 41 P HA 0.072 nan 4.420 nan 0.000 0.271 41 P C 0.593 177.925 177.300 0.055 0.000 1.226 41 P CA 0.371 63.508 63.100 0.061 0.000 0.765 41 P CB 0.953 32.693 31.700 0.067 0.000 0.835 42 G N 1.533 110.363 108.800 0.051 0.000 2.157 42 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.239 42 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.239 42 G C 0.112 175.038 174.900 0.043 0.000 0.982 42 G CA -0.068 45.059 45.100 0.045 0.000 0.650 42 G HN 0.577 nan 8.290 nan 0.000 0.527 43 K N -0.514 119.915 120.400 0.047 0.000 2.399 43 K HA 0.749 5.069 4.320 -0.000 0.000 0.260 43 K C 0.900 177.530 176.600 0.051 0.000 1.049 43 K CA -0.022 56.295 56.287 0.049 0.000 0.890 43 K CB 1.043 33.576 32.500 0.055 0.000 1.430 43 K HN 0.360 nan 8.250 nan 0.000 0.459 44 G N 0.063 108.896 108.800 0.055 0.000 2.508 44 G HA2 0.453 4.413 3.960 -0.000 0.000 0.278 44 G HA3 0.453 4.413 3.960 -0.000 0.000 0.278 44 G C -0.531 174.415 174.900 0.076 0.000 1.389 44 G CA -0.639 44.494 45.100 0.055 0.000 1.050 44 G HN 0.291 nan 8.290 nan 0.000 0.522 45 L N 0.383 121.656 121.223 0.082 0.000 2.276 45 L HA 0.368 4.708 4.340 -0.000 0.000 0.286 45 L C 0.026 176.997 176.870 0.168 0.000 1.061 45 L CA -0.122 54.790 54.840 0.121 0.000 0.807 45 L CB 1.176 43.299 42.059 0.106 0.000 1.177 45 L HN 0.487 nan 8.230 nan 0.000 0.429 46 E N 1.976 122.287 120.200 0.185 0.000 2.183 46 E HA 0.171 4.521 4.350 -0.000 0.000 0.271 46 E C -1.380 175.366 176.600 0.242 0.000 0.919 46 E CA -0.783 55.759 56.400 0.236 0.000 0.781 46 E CB 2.088 31.949 29.700 0.269 0.000 1.140 46 E HN 0.387 nan 8.360 nan 0.000 0.402 47 W N 4.770 126.128 121.300 0.096 0.000 2.266 47 W HA 0.223 4.883 4.660 -0.000 0.000 0.317 47 W C -0.174 176.296 176.519 -0.083 0.000 1.310 47 W CA -0.153 57.220 57.345 0.045 0.000 1.207 47 W CB 0.367 29.896 29.460 0.115 0.000 1.199 47 W HN 0.620 nan 8.180 nan 0.000 0.544 48 I N 4.377 124.464 120.570 -0.806 0.000 3.039 48 I HA 0.379 4.549 4.170 -0.000 0.000 0.270 48 I C 1.270 176.684 176.117 -1.171 0.000 1.150 48 I CA 0.640 61.291 61.300 -1.083 0.000 1.448 48 I CB -0.255 37.237 38.000 -0.848 0.000 1.197 48 I HN 0.555 nan 8.210 nan 0.000 0.450 49 G N 1.614 109.669 108.800 -1.241 0.000 2.316 49 G HA2 0.445 4.405 3.960 -0.000 0.000 0.296 49 G HA3 0.445 4.405 3.960 -0.000 0.000 0.296 49 G C -1.649 173.319 174.900 0.114 0.000 1.399 49 G CA -0.666 43.985 45.100 -0.749 0.000 0.833 49 G HN 0.142 nan 8.290 nan 0.000 0.565 50 I N -1.437 119.317 120.570 0.307 0.000 2.730 50 I HA 0.904 5.074 4.170 -0.000 0.000 0.298 50 I C -0.408 175.971 176.117 0.437 0.000 1.089 50 I CA -1.136 60.409 61.300 0.408 0.000 1.041 50 I CB 2.355 40.560 38.000 0.341 0.000 1.235 50 I HN 0.808 nan 8.210 nan 0.000 0.423 51 I N 3.726 124.593 120.570 0.495 0.000 4.222 51 I HA 0.599 4.769 4.170 -0.000 0.000 0.237 51 I C -2.428 173.792 176.117 0.173 0.000 0.983 51 I CA -1.702 59.821 61.300 0.371 0.000 1.516 51 I CB 2.687 40.798 38.000 0.186 0.000 1.243 51 I HN 0.438 nan 8.210 nan 0.000 0.394 52 P HA 0.203 nan 4.420 nan 0.000 0.330 52 P C 0.020 177.161 177.300 -0.265 0.000 1.107 52 P CA 0.145 63.006 63.100 -0.398 0.000 1.224 52 P CB 0.659 31.799 31.700 -0.933 0.000 1.303 53 D N 0.700 120.918 120.400 -0.304 0.000 2.221 53 D HA -0.166 4.474 4.640 -0.000 0.000 0.204 53 D C 0.529 176.755 176.300 -0.124 0.000 0.982 53 D CA 1.662 55.553 54.000 -0.183 0.000 0.857 53 D CB -0.017 40.675 40.800 -0.180 0.000 0.934 53 D HN 0.190 nan 8.370 nan 0.000 0.475 54 D N -3.282 117.032 120.400 -0.143 0.000 2.497 54 D HA 0.122 4.762 4.640 -0.000 0.000 0.256 54 D C 0.046 176.311 176.300 -0.059 0.000 1.273 54 D CA 0.093 54.044 54.000 -0.082 0.000 0.812 54 D CB -0.066 40.690 40.800 -0.074 0.000 1.190 54 D HN -0.122 nan 8.370 nan 0.000 0.524 55 S N 0.126 115.778 115.700 -0.079 0.000 3.521 55 S HA -0.184 4.286 4.470 -0.000 0.000 0.328 55 S C -0.316 174.287 174.600 0.006 0.000 1.165 55 S CA 0.747 58.933 58.200 -0.024 0.000 0.941 55 S CB -1.640 61.574 63.200 0.023 0.000 0.951 55 S HN 0.492 nan 8.310 nan 0.000 0.539 56 D N 1.228 121.609 120.400 -0.032 0.000 2.423 56 D HA 0.625 5.265 4.640 -0.000 0.000 0.238 56 D C 0.240 176.655 176.300 0.193 0.000 1.142 56 D CA 1.184 55.221 54.000 0.062 0.000 0.884 56 D CB 0.726 41.574 40.800 0.080 0.000 1.199 56 D HN 0.617 nan 8.370 nan 0.000 0.438 57 A N 2.183 125.104 122.820 0.168 0.000 2.604 57 A HA 0.546 4.866 4.320 -0.000 0.000 0.295 57 A C -1.514 176.007 177.584 -0.105 0.000 1.067 57 A CA -0.732 51.411 52.037 0.177 0.000 0.683 57 A CB 1.410 20.475 19.000 0.107 0.000 1.281 57 A HN 0.640 nan 8.150 nan 0.000 0.407 58 H N 0.888 120.083 119.070 0.208 0.000 2.823 58 H HA 0.405 4.961 4.556 -0.000 0.000 0.332 58 H C -1.663 173.739 175.328 0.122 0.000 0.980 58 H CA -0.025 56.181 56.048 0.263 0.000 1.286 58 H CB 1.308 31.264 29.762 0.323 0.000 1.541 58 H HN 0.629 nan 8.280 nan 0.000 0.521 59 Y N 0.757 121.143 120.300 0.143 0.000 2.376 59 Y HA 0.094 4.644 4.550 -0.000 0.000 0.325 59 Y C 1.145 176.933 175.900 -0.187 0.000 1.199 59 Y CA -0.276 57.749 58.100 -0.125 0.000 1.206 59 Y CB 1.478 39.916 38.460 -0.037 0.000 1.229 59 Y HN 0.479 nan 8.280 nan 0.000 0.480 60 S N 4.285 119.726 115.700 -0.432 0.000 2.549 60 S HA 0.058 4.528 4.470 -0.000 0.000 0.286 60 S C -1.414 173.307 174.600 0.202 0.000 1.314 60 S CA -1.205 56.985 58.200 -0.017 0.000 1.062 60 S CB 0.547 63.738 63.200 -0.015 0.000 0.865 60 S HN 0.514 nan 8.310 nan 0.000 0.498 61 P HA -0.061 nan 4.420 nan 0.000 0.219 61 P C 1.139 178.493 177.300 0.090 0.000 1.146 61 P CA 1.039 64.223 63.100 0.140 0.000 0.808 61 P CB -0.192 31.587 31.700 0.131 0.000 0.779 62 S N -1.245 114.525 115.700 0.116 0.000 2.474 62 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 62 S C 1.323 175.762 174.600 -0.267 0.000 0.997 62 S CA 1.021 59.182 58.200 -0.064 0.000 0.949 62 S CB -0.796 62.367 63.200 -0.061 0.000 0.766 62 S HN 0.209 nan 8.310 nan 0.000 0.517 63 F N 0.520 120.478 119.950 0.013 0.000 2.740 63 F HA 0.276 4.803 4.527 -0.000 0.000 0.304 63 F C 0.807 176.589 175.800 -0.031 0.000 1.098 63 F CA -0.519 57.490 58.000 0.015 0.000 1.258 63 F CB 0.125 39.145 39.000 0.033 0.000 1.061 63 F HN -0.097 nan 8.300 nan 0.000 0.598 64 E N 1.365 121.609 120.200 0.074 0.000 2.966 64 E HA -0.038 4.312 4.350 -0.000 0.000 0.254 64 E C 1.332 177.806 176.600 -0.211 0.000 0.923 64 E CA 1.305 57.578 56.400 -0.213 0.000 0.960 64 E CB 0.062 29.704 29.700 -0.097 0.000 0.901 64 E HN 0.599 nan 8.360 nan 0.000 0.525 65 G N 4.088 112.686 108.800 -0.336 0.000 2.267 65 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 65 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 65 G C 0.953 175.781 174.900 -0.120 0.000 0.998 65 G CA 0.542 45.519 45.100 -0.205 0.000 0.620 65 G HN 0.519 nan 8.290 nan 0.000 0.529 66 Q N -0.816 118.937 119.800 -0.080 0.000 2.297 66 Q HA 0.413 4.753 4.340 -0.000 0.000 0.203 66 Q C 0.894 176.891 176.000 -0.004 0.000 0.931 66 Q CA 1.208 56.985 55.803 -0.043 0.000 0.885 66 Q CB 1.023 29.728 28.738 -0.054 0.000 0.991 66 Q HN 0.761 nan 8.270 nan 0.000 0.498 67 V N 0.643 120.580 119.914 0.038 0.000 2.841 67 V HA 0.373 4.493 4.120 -0.000 0.000 0.310 67 V C -1.295 174.845 176.094 0.077 0.000 1.090 67 V CA -0.418 61.910 62.300 0.048 0.000 0.930 67 V CB 2.394 34.278 31.823 0.102 0.000 1.014 67 V HN 0.006 nan 8.190 nan 0.000 0.425 68 T N 7.884 122.456 114.554 0.030 0.000 2.756 68 T HA 0.493 4.843 4.350 -0.000 0.000 0.290 68 T C -0.112 174.618 174.700 0.049 0.000 0.985 68 T CA -0.175 61.977 62.100 0.087 0.000 0.955 68 T CB 0.871 69.752 68.868 0.021 0.000 0.930 68 T HN 0.642 nan 8.240 nan 0.000 0.451 69 M N 3.524 123.209 119.600 0.141 0.000 2.211 69 M HA 0.441 4.921 4.480 -0.000 0.000 0.356 69 M C 0.433 176.799 176.300 0.110 0.000 1.216 69 M CA -0.027 55.277 55.300 0.007 0.000 1.134 69 M CB 0.837 33.385 32.600 -0.088 0.000 1.564 69 M HN 0.826 nan 8.290 nan 0.000 0.463 70 S N 2.559 118.354 115.700 0.158 0.000 2.672 70 S HA 0.864 5.334 4.470 -0.000 0.000 0.271 70 S C -0.975 173.816 174.600 0.318 0.000 1.171 70 S CA -0.799 57.520 58.200 0.198 0.000 0.817 70 S CB 1.618 64.905 63.200 0.145 0.000 1.150 70 S HN 0.800 nan 8.310 nan 0.000 0.478 71 V N -1.503 118.596 119.914 0.309 0.000 3.206 71 V HA 0.860 4.980 4.120 -0.000 0.000 0.305 71 V C -2.048 174.252 176.094 0.344 0.000 1.257 71 V CA -0.639 61.875 62.300 0.356 0.000 1.057 71 V CB 1.969 33.964 31.823 0.286 0.000 1.075 71 V HN 1.067 nan 8.190 nan 0.000 0.443 72 D N 0.709 121.306 120.400 0.328 0.000 2.473 72 D HA 0.428 5.068 4.640 -0.000 0.000 0.253 72 D C 0.482 176.895 176.300 0.188 0.000 1.233 72 D CA -0.427 53.718 54.000 0.242 0.000 0.908 72 D CB 2.155 43.128 40.800 0.287 0.000 1.170 72 D HN 0.671 nan 8.370 nan 0.000 0.558 73 K N 0.740 121.252 120.400 0.187 0.000 2.097 73 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 73 K C 1.960 178.618 176.600 0.097 0.000 1.049 73 K CA 1.447 57.852 56.287 0.198 0.000 0.933 73 K CB 0.125 32.702 32.500 0.129 0.000 0.717 73 K HN 0.419 nan 8.250 nan 0.000 0.442 74 S N 1.505 117.242 115.700 0.061 0.000 2.399 74 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 74 S C 1.765 176.357 174.600 -0.014 0.000 1.022 74 S CA 1.158 59.373 58.200 0.025 0.000 0.983 74 S CB -0.553 62.662 63.200 0.025 0.000 0.803 74 S HN 0.476 nan 8.310 nan 0.000 0.480 75 I N -2.486 118.063 120.570 -0.035 0.000 3.914 75 I HA 0.450 4.620 4.170 -0.000 0.000 0.333 75 I C 0.073 176.041 176.117 -0.248 0.000 1.449 75 I CA -0.378 60.864 61.300 -0.098 0.000 1.135 75 I CB -0.275 37.693 38.000 -0.053 0.000 1.073 75 I HN 0.093 nan 8.210 nan 0.000 0.401 76 S N 0.887 116.370 115.700 -0.361 0.000 3.581 76 S HA -0.160 4.310 4.470 -0.000 0.000 0.354 76 S C 0.369 174.221 174.600 -1.247 0.000 1.059 76 S CA 1.231 58.830 58.200 -1.002 0.000 1.060 76 S CB -2.040 60.691 63.200 -0.782 0.000 0.908 76 S HN 0.784 nan 8.310 nan 0.000 0.475 77 T N 1.580 115.728 114.554 -0.677 0.000 2.797 77 T HA 0.709 5.059 4.350 -0.000 0.000 0.279 77 T C 0.157 174.666 174.700 -0.318 0.000 0.991 77 T CA 0.096 61.888 62.100 -0.514 0.000 0.979 77 T CB 1.800 70.392 68.868 -0.459 0.000 0.943 77 T HN 0.528 nan 8.240 nan 0.000 0.444 78 A N 3.043 125.742 122.820 -0.201 0.000 2.312 78 A HA 0.835 5.155 4.320 -0.000 0.000 0.328 78 A C -1.410 176.152 177.584 -0.037 0.000 1.158 78 A CA -0.630 51.472 52.037 0.108 0.000 0.821 78 A CB 0.598 19.793 19.000 0.325 0.000 1.170 78 A HN 0.829 nan 8.150 nan 0.000 0.490 79 Y N 0.118 120.619 120.300 0.336 0.000 2.570 79 Y HA 0.663 5.213 4.550 -0.000 0.000 0.345 79 Y C -0.438 175.353 175.900 -0.182 0.000 1.014 79 Y CA -0.936 57.249 58.100 0.141 0.000 1.063 79 Y CB 2.011 40.497 38.460 0.044 0.000 1.272 79 Y HN 0.546 nan 8.280 nan 0.000 0.477 80 L N 2.192 123.237 121.223 -0.296 0.000 2.386 80 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 80 L C -1.083 175.621 176.870 -0.278 0.000 0.993 80 L CA -0.622 53.873 54.840 -0.574 0.000 0.819 80 L CB 2.090 43.483 42.059 -1.111 0.000 1.294 80 L HN 0.774 nan 8.230 nan 0.000 0.414 81 Q N 4.262 123.936 119.800 -0.209 0.000 2.285 81 Q HA 0.805 5.145 4.340 -0.000 0.000 0.269 81 Q C -2.265 173.667 176.000 -0.114 0.000 1.030 81 Q CA -0.511 55.210 55.803 -0.137 0.000 0.788 81 Q CB 1.795 30.475 28.738 -0.097 0.000 1.266 81 Q HN 0.687 nan 8.270 nan 0.000 0.438 82 L N 3.320 124.527 121.223 -0.027 0.000 2.472 82 L HA 0.485 4.825 4.340 -0.000 0.000 0.260 82 L C -0.886 175.976 176.870 -0.013 0.000 0.963 82 L CA -0.621 54.207 54.840 -0.019 0.000 0.829 82 L CB 2.529 44.579 42.059 -0.015 0.000 1.348 82 L HN 0.786 nan 8.230 nan 0.000 0.408 83 Q N 1.701 121.497 119.800 -0.006 0.000 2.495 83 Q HA 0.704 5.044 4.340 -0.000 0.000 0.283 83 Q C 0.443 176.447 176.000 0.007 0.000 1.097 83 Q CA -0.350 55.449 55.803 -0.007 0.000 0.836 83 Q CB 2.154 30.883 28.738 -0.015 0.000 1.426 83 Q HN 0.615 nan 8.270 nan 0.000 0.459 84 A N 1.126 123.946 122.820 0.001 0.000 1.917 84 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 84 A C 2.051 179.651 177.584 0.027 0.000 1.182 84 A CA 2.362 54.405 52.037 0.009 0.000 0.633 84 A CB -1.211 17.786 19.000 -0.005 0.000 0.819 84 A HN 0.884 nan 8.150 nan 0.000 0.448 85 S N -0.424 115.288 115.700 0.019 0.000 2.653 85 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 85 S C 0.701 175.343 174.600 0.069 0.000 0.970 85 S CA 0.935 59.153 58.200 0.029 0.000 0.947 85 S CB -0.381 62.818 63.200 -0.001 0.000 0.771 85 S HN 0.570 nan 8.310 nan 0.000 0.538 86 D N 1.429 121.884 120.400 0.090 0.000 2.348 86 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 86 D C 0.046 176.498 176.300 0.254 0.000 0.998 86 D CA 0.371 54.476 54.000 0.174 0.000 0.873 86 D CB -0.138 40.724 40.800 0.102 0.000 0.925 86 D HN 0.328 nan 8.370 nan 0.000 0.524 87 T N 1.185 115.841 114.554 0.170 0.000 2.866 87 T HA 0.370 4.720 4.350 -0.000 0.000 0.293 87 T C 0.614 175.431 174.700 0.195 0.000 1.005 87 T CA 0.467 62.669 62.100 0.171 0.000 1.162 87 T CB 0.859 69.790 68.868 0.105 0.000 0.968 87 T HN 0.294 nan 8.240 nan 0.000 0.530 88 G N 2.415 111.358 108.800 0.238 0.000 2.324 88 G HA2 0.343 4.303 3.960 -0.000 0.000 0.293 88 G HA3 0.343 4.303 3.960 -0.000 0.000 0.293 88 G C -1.657 173.282 174.900 0.065 0.000 1.297 88 G CA -1.029 44.122 45.100 0.086 0.000 0.853 88 G HN 0.634 nan 8.290 nan 0.000 0.535 89 K N -0.036 120.294 120.400 -0.116 0.000 2.211 89 K HA 0.628 4.948 4.320 -0.000 0.000 0.275 89 K C -1.364 175.016 176.600 -0.366 0.000 1.024 89 K CA -0.520 55.675 56.287 -0.153 0.000 0.887 89 K CB 0.707 33.106 32.500 -0.169 0.000 1.084 89 K HN 0.404 nan 8.250 nan 0.000 0.463 90 Y N 3.562 123.741 120.300 -0.201 0.000 2.335 90 Y HA 0.361 4.911 4.550 -0.000 0.000 0.338 90 Y C -0.665 175.148 175.900 -0.145 0.000 0.977 90 Y CA -0.659 57.406 58.100 -0.057 0.000 1.114 90 Y CB 0.957 39.467 38.460 0.084 0.000 1.182 90 Y HN 0.377 nan 8.280 nan 0.000 0.463 91 F N 2.591 122.737 119.950 0.327 0.000 2.458 91 F HA 0.537 5.063 4.527 -0.000 0.000 0.336 91 F C 0.314 176.082 175.800 -0.054 0.000 1.114 91 F CA -1.097 57.024 58.000 0.200 0.000 0.987 91 F CB 0.966 40.172 39.000 0.343 0.000 1.130 91 F HN 0.536 nan 8.300 nan 0.000 0.458 92 c N 0.780 119.227 118.600 -0.256 0.000 2.382 92 c HA 0.917 5.487 4.570 -0.000 0.000 0.363 92 c C 0.101 173.816 174.090 -0.625 0.000 1.213 92 c CA -0.476 55.327 56.329 -0.876 0.000 2.363 92 c CB 1.114 42.868 42.510 -1.261 0.000 2.397 92 c HN 0.932 nan 8.230 nan 0.000 0.573 93 T N 0.114 114.195 114.554 -0.789 0.000 2.885 93 T HA 0.455 4.805 4.350 -0.000 0.000 0.322 93 T C -1.245 173.137 174.700 -0.530 0.000 1.387 93 T CA -0.531 61.047 62.100 -0.871 0.000 1.041 93 T CB 1.347 69.144 68.868 -1.786 0.000 1.287 93 T HN 1.023 nan 8.240 nan 0.000 0.491 94 R N 2.469 122.735 120.500 -0.390 0.000 2.428 94 R HA 0.769 5.109 4.340 -0.000 0.000 0.294 94 R C -1.499 174.688 176.300 -0.188 0.000 1.000 94 R CA -0.668 55.267 56.100 -0.276 0.000 0.960 94 R CB 0.867 30.939 30.300 -0.380 0.000 1.076 94 R HN 0.483 nan 8.270 nan 0.000 0.475 95 L N 4.263 125.340 121.223 -0.242 0.000 2.436 95 L HA 0.417 4.757 4.340 -0.000 0.000 0.268 95 L C -1.990 174.637 176.870 -0.406 0.000 0.974 95 L CA -0.425 54.278 54.840 -0.229 0.000 0.826 95 L CB 1.756 43.761 42.059 -0.090 0.000 1.291 95 L HN 0.602 nan 8.230 nan 0.000 0.406 96 Y N 5.415 125.686 120.300 -0.050 0.000 2.335 96 Y HA 0.682 5.232 4.550 -0.000 0.000 0.338 96 Y C -0.658 175.166 175.900 -0.127 0.000 0.977 96 Y CA -0.659 57.441 58.100 -0.001 0.000 1.114 96 Y CB 1.935 40.382 38.460 -0.023 0.000 1.182 96 Y HN 0.490 nan 8.280 nan 0.000 0.463 97 L N 4.112 125.355 121.223 0.033 0.000 2.362 97 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 97 L C -0.914 175.895 176.870 -0.103 0.000 0.998 97 L CA -0.991 53.653 54.840 -0.326 0.000 0.820 97 L CB 0.485 42.177 42.059 -0.612 0.000 1.270 97 L HN 0.548 nan 8.230 nan 0.000 0.415 98 F N 3.484 123.409 119.950 -0.043 0.000 2.783 98 F HA -0.245 4.282 4.527 -0.000 0.000 0.222 98 F C 1.264 177.082 175.800 0.030 0.000 1.028 98 F CA 1.015 59.001 58.000 -0.023 0.000 0.862 98 F CB -1.328 37.645 39.000 -0.046 0.000 0.744 98 F HN 0.690 nan 8.300 nan 0.000 0.850 99 E N -1.158 119.147 120.200 0.176 0.000 2.256 99 E HA 0.106 4.456 4.350 -0.000 0.000 0.198 99 E C 0.235 176.886 176.600 0.086 0.000 0.908 99 E CA 0.351 56.827 56.400 0.126 0.000 0.915 99 E CB 0.200 29.963 29.700 0.105 0.000 0.890 99 E HN 0.200 nan 8.360 nan 0.000 0.484 100 F N 3.020 122.925 119.950 -0.076 0.000 2.335 100 F HA 0.108 4.635 4.527 -0.000 0.000 0.365 100 F C 1.105 176.902 175.800 -0.006 0.000 1.122 100 F CA -0.913 56.982 58.000 -0.175 0.000 1.151 100 F CB 0.775 39.606 39.000 -0.283 0.000 1.282 100 F HN -0.047 nan 8.300 nan 0.000 0.513 101 D N 1.947 122.400 120.400 0.089 0.000 2.262 101 D HA 0.003 4.643 4.640 -0.000 0.000 0.212 101 D C 0.258 176.648 176.300 0.150 0.000 0.964 101 D CA 0.716 54.790 54.000 0.124 0.000 0.875 101 D CB 0.469 41.308 40.800 0.065 0.000 0.996 101 D HN 0.306 nan 8.370 nan 0.000 0.497 102 L N 0.630 121.856 121.223 0.005 0.000 2.341 102 L HA 0.381 4.721 4.340 -0.000 0.000 0.278 102 L C -1.465 175.347 176.870 -0.097 0.000 1.005 102 L CA -0.679 54.172 54.840 0.018 0.000 0.818 102 L CB 1.735 43.739 42.059 -0.092 0.000 1.259 102 L HN -0.024 nan 8.230 nan 0.000 0.418 103 W N 2.776 124.049 121.300 -0.045 0.000 2.606 103 W HA 0.598 5.258 4.660 -0.000 0.000 0.332 103 W C 0.718 177.243 176.519 0.010 0.000 1.052 103 W CA -0.213 57.102 57.345 -0.050 0.000 1.223 103 W CB 1.748 31.148 29.460 -0.101 0.000 1.383 103 W HN 0.576 nan 8.180 nan 0.000 0.524 104 G N 1.726 110.654 108.800 0.213 0.000 2.684 104 G HA2 0.131 4.091 3.960 -0.000 0.000 0.255 104 G HA3 0.131 4.091 3.960 -0.000 0.000 0.255 104 G C 0.676 175.780 174.900 0.339 0.000 1.219 104 G CA -0.374 44.846 45.100 0.199 0.000 0.901 104 G HN 0.549 nan 8.290 nan 0.000 0.548 105 Q N -0.049 119.889 119.800 0.229 0.000 2.444 105 Q HA 0.247 4.586 4.340 -0.000 0.000 0.206 105 Q C 0.790 176.911 176.000 0.202 0.000 0.948 105 Q CA 0.826 56.775 55.803 0.244 0.000 0.946 105 Q CB -0.335 28.486 28.738 0.138 0.000 1.027 105 Q HN 1.832 nan 8.270 nan 0.000 0.513 106 G N 0.395 109.240 108.800 0.074 0.000 2.721 106 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 106 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 106 G C -0.921 173.885 174.900 -0.157 0.000 1.236 106 G CA -0.229 44.645 45.100 -0.376 0.000 0.786 106 G HN 0.215 nan 8.290 nan 0.000 0.616 107 T N 2.305 116.788 114.554 -0.117 0.000 2.840 107 T HA 0.566 4.916 4.350 -0.000 0.000 0.287 107 T C 0.202 174.935 174.700 0.055 0.000 0.991 107 T CA -0.338 61.769 62.100 0.011 0.000 0.964 107 T CB 1.492 70.407 68.868 0.079 0.000 0.954 107 T HN 0.856 nan 8.240 nan 0.000 0.438 108 M N 4.886 124.515 119.600 0.047 0.000 2.144 108 M HA 0.553 5.033 4.480 -0.000 0.000 0.356 108 M C -1.388 174.980 176.300 0.114 0.000 1.217 108 M CA -0.525 54.825 55.300 0.084 0.000 1.087 108 M CB -0.010 32.624 32.600 0.057 0.000 1.609 108 M HN 0.527 nan 8.290 nan 0.000 0.467 109 I N 6.183 126.857 120.570 0.173 0.000 2.389 109 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 109 I C -1.350 174.854 176.117 0.145 0.000 0.999 109 I CA -1.020 60.360 61.300 0.134 0.000 1.129 109 I CB 1.598 39.653 38.000 0.092 0.000 1.288 109 I HN 0.572 nan 8.210 nan 0.000 0.444 110 L N 8.554 129.853 121.223 0.125 0.000 2.316 110 L HA 0.484 4.824 4.340 -0.000 0.000 0.280 110 L C -0.779 176.163 176.870 0.119 0.000 1.006 110 L CA -0.367 54.556 54.840 0.137 0.000 0.836 110 L CB 1.491 43.657 42.059 0.179 0.000 1.221 110 L HN 0.316 nan 8.230 nan 0.000 0.418 111 V N 5.134 125.101 119.914 0.089 0.000 2.353 111 V HA 0.677 4.797 4.120 -0.000 0.000 0.264 111 V C 0.310 176.423 176.094 0.030 0.000 1.049 111 V CA 0.293 62.626 62.300 0.055 0.000 0.896 111 V CB 0.229 32.075 31.823 0.038 0.000 1.025 111 V HN 0.951 nan 8.190 nan 0.000 0.475 112 S N 2.839 118.547 115.700 0.014 0.000 2.671 112 S HA 0.471 4.941 4.470 -0.000 0.000 0.277 112 S C 0.574 175.109 174.600 -0.109 0.000 1.165 112 S CA 0.073 58.237 58.200 -0.060 0.000 0.822 112 S CB 2.018 65.160 63.200 -0.096 0.000 1.150 112 S HN 0.655 nan 8.310 nan 0.000 0.479 113 S N -0.116 115.486 115.700 -0.164 0.000 2.535 113 S HA 0.336 4.806 4.470 -0.000 0.000 0.214 113 S C 1.109 175.560 174.600 -0.248 0.000 0.980 113 S CA 0.006 58.112 58.200 -0.156 0.000 0.907 113 S CB -0.744 62.387 63.200 -0.114 0.000 0.790 113 S HN 1.351 nan 8.310 nan 0.000 0.510 114 G N 3.051 111.570 108.800 -0.468 0.000 2.272 114 G HA2 0.376 4.336 3.960 -0.000 0.000 0.247 114 G HA3 0.376 4.336 3.960 -0.000 0.000 0.247 114 G C 0.253 174.847 174.900 -0.510 0.000 1.272 114 G CA 0.243 44.895 45.100 -0.746 0.000 0.921 114 G HN 0.470 nan 8.290 nan 0.000 0.495 115 T N -0.279 114.148 114.554 -0.212 0.000 2.897 115 T HA 0.521 4.871 4.350 -0.000 0.000 0.278 115 T C 0.618 175.423 174.700 0.175 0.000 0.981 115 T CA -0.649 61.458 62.100 0.012 0.000 0.973 115 T CB 1.153 70.033 68.868 0.021 0.000 1.092 115 T HN 0.333 nan 8.240 nan 0.000 0.543 116 T N 2.122 116.828 114.554 0.253 0.000 2.902 116 T HA 0.297 4.647 4.350 -0.000 0.000 0.301 116 T C -0.085 174.767 174.700 0.254 0.000 1.012 116 T CA 0.104 62.395 62.100 0.317 0.000 1.151 116 T CB -0.096 68.902 68.868 0.217 0.000 0.946 116 T HN 0.627 nan 8.240 nan 0.000 0.542 117 K N 1.548 122.143 120.400 0.326 0.000 2.550 117 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 117 K C 0.062 176.801 176.600 0.230 0.000 0.943 117 K CA -0.677 55.746 56.287 0.227 0.000 0.806 117 K CB 1.646 34.243 32.500 0.162 0.000 1.289 117 K HN 0.743 nan 8.250 nan 0.000 0.435 118 G N 3.301 112.202 108.800 0.167 0.000 2.539 118 G HA2 0.337 4.297 3.960 -0.000 0.000 0.258 118 G HA3 0.337 4.297 3.960 -0.000 0.000 0.258 118 G C -2.409 172.486 174.900 -0.009 0.000 1.202 118 G CA -0.938 44.216 45.100 0.089 0.000 0.851 118 G HN 0.386 nan 8.290 nan 0.000 0.556 119 P HA 0.213 nan 4.420 nan 0.000 0.274 119 P C -0.429 176.809 177.300 -0.104 0.000 1.237 119 P CA -0.346 62.723 63.100 -0.052 0.000 0.793 119 P CB 1.281 32.891 31.700 -0.150 0.000 0.977 120 S N 0.478 116.087 115.700 -0.152 0.000 2.457 120 S HA 0.339 4.809 4.470 -0.000 0.000 0.289 120 S C -0.007 174.251 174.600 -0.569 0.000 1.163 120 S CA -0.579 57.398 58.200 -0.371 0.000 1.078 120 S CB 0.512 63.465 63.200 -0.413 0.000 0.987 120 S HN 0.189 nan 8.310 nan 0.000 0.482 121 V N 4.936 124.502 119.914 -0.579 0.000 2.357 121 V HA 0.502 4.622 4.120 -0.000 0.000 0.284 121 V C -0.993 174.831 176.094 -0.449 0.000 1.018 121 V CA -0.556 61.484 62.300 -0.433 0.000 0.841 121 V CB 0.250 31.936 31.823 -0.229 0.000 0.991 121 V HN 0.693 nan 8.190 nan 0.000 0.437 122 F N 6.249 126.211 119.950 0.019 0.000 2.508 122 F HA 0.690 5.217 4.527 -0.000 0.000 0.325 122 F C -2.249 173.577 175.800 0.043 0.000 1.090 122 F CA -3.011 55.005 58.000 0.028 0.000 0.945 122 F CB 2.074 41.091 39.000 0.028 0.000 1.156 122 F HN 0.280 nan 8.300 nan 0.000 0.463 123 P HA 0.366 nan 4.420 nan 0.000 0.288 123 P C -1.005 176.391 177.300 0.161 0.000 1.267 123 P CA -0.379 62.833 63.100 0.187 0.000 0.815 123 P CB 1.429 33.224 31.700 0.159 0.000 0.989 124 L N 2.230 123.546 121.223 0.155 0.000 2.360 124 L HA 0.468 4.808 4.340 -0.000 0.000 0.265 124 L C 0.890 177.813 176.870 0.087 0.000 1.066 124 L CA -0.917 53.987 54.840 0.107 0.000 0.929 124 L CB 0.425 42.544 42.059 0.100 0.000 1.306 124 L HN 0.373 nan 8.230 nan 0.000 0.434 125 A N 4.330 127.194 122.820 0.074 0.000 2.565 125 A HA 0.358 4.678 4.320 -0.000 0.000 0.237 125 A C -1.926 175.680 177.584 0.037 0.000 1.053 125 A CA -0.653 51.421 52.037 0.063 0.000 0.755 125 A CB -0.468 18.564 19.000 0.054 0.000 0.980 125 A HN 0.406 nan 8.150 nan 0.000 0.506 135 T N -2.138 112.409 114.554 -0.012 0.000 2.858 135 T HA 0.920 5.270 4.350 -0.000 0.000 0.285 135 T C -0.370 174.314 174.700 -0.027 0.000 1.052 135 T CA -0.526 61.560 62.100 -0.022 0.000 1.009 135 T CB 2.565 71.416 68.868 -0.029 0.000 1.241 135 T HN 1.421 nan 8.240 nan 0.000 0.542 136 A N -0.070 122.722 122.820 -0.047 0.000 2.547 136 A HA 0.853 5.173 4.320 -0.000 0.000 0.297 136 A C -0.780 176.750 177.584 -0.090 0.000 1.056 136 A CA -0.745 51.259 52.037 -0.055 0.000 0.688 136 A CB 1.212 20.183 19.000 -0.048 0.000 1.282 136 A HN 1.501 nan 8.150 nan 0.000 0.400 137 A N 1.530 124.307 122.820 -0.071 0.000 2.276 137 A HA 0.741 5.061 4.320 -0.000 0.000 0.316 137 A C -0.488 177.042 177.584 -0.090 0.000 1.229 137 A CA -0.348 51.638 52.037 -0.084 0.000 0.851 137 A CB 0.009 18.991 19.000 -0.032 0.000 1.165 137 A HN 1.942 nan 8.150 nan 0.000 0.513 138 L N 0.416 121.546 121.223 -0.154 0.000 2.327 138 L HA 1.093 5.433 4.340 -0.000 0.000 0.258 138 L C 0.082 176.906 176.870 -0.075 0.000 1.024 138 L CA -0.588 54.186 54.840 -0.109 0.000 0.825 138 L CB 1.264 43.230 42.059 -0.154 0.000 1.386 138 L HN 0.946 nan 8.230 nan 0.000 0.417 139 G N -1.344 107.515 108.800 0.098 0.000 2.645 139 G HA2 0.582 4.542 3.960 -0.000 0.000 0.292 139 G HA3 0.582 4.542 3.960 -0.000 0.000 0.292 139 G C -1.977 173.156 174.900 0.389 0.000 1.415 139 G CA -0.585 44.676 45.100 0.269 0.000 0.785 139 G HN 0.799 nan 8.290 nan 0.000 0.483 140 c N 0.046 118.876 118.600 0.383 0.000 2.369 140 c HA 0.645 5.215 4.570 -0.000 0.000 0.322 140 c C -0.181 174.003 174.090 0.156 0.000 1.258 140 c CA -0.561 55.891 56.329 0.203 0.000 1.487 140 c CB 0.362 42.896 42.510 0.040 0.000 2.165 140 c HN 0.750 nan 8.230 nan 0.000 0.483 141 L N 5.787 127.100 121.223 0.150 0.000 2.255 141 L HA 0.625 4.965 4.340 -0.000 0.000 0.289 141 L C -0.523 176.410 176.870 0.105 0.000 1.046 141 L CA 0.355 55.285 54.840 0.151 0.000 0.816 141 L CB 0.788 42.974 42.059 0.211 0.000 1.197 141 L HN 0.492 nan 8.230 nan 0.000 0.427 142 V N 5.746 125.713 119.914 0.089 0.000 2.334 142 V HA 0.414 4.534 4.120 -0.000 0.000 0.267 142 V C 0.132 176.329 176.094 0.172 0.000 1.040 142 V CA -0.546 61.784 62.300 0.050 0.000 0.866 142 V CB 0.775 32.595 31.823 -0.005 0.000 1.019 142 V HN 0.796 nan 8.190 nan 0.000 0.468 143 K N 3.175 123.644 120.400 0.114 0.000 2.259 143 K HA 0.477 4.797 4.320 -0.000 0.000 0.249 143 K C -0.464 176.220 176.600 0.140 0.000 0.942 143 K CA -0.486 55.893 56.287 0.154 0.000 0.816 143 K CB 1.116 33.732 32.500 0.193 0.000 1.155 143 K HN 0.573 nan 8.250 nan 0.000 0.428 144 D N 1.889 122.342 120.400 0.088 0.000 2.705 144 D HA -0.217 4.423 4.640 -0.000 0.000 0.240 144 D C -1.206 175.145 176.300 0.085 0.000 1.137 144 D CA 1.330 55.357 54.000 0.044 0.000 0.677 144 D CB -1.468 39.366 40.800 0.056 0.000 1.049 144 D HN 0.505 nan 8.370 nan 0.000 0.427 145 Y N -1.659 118.670 120.300 0.049 0.000 2.567 145 Y HA 0.807 5.357 4.550 -0.000 0.000 0.333 145 Y C -0.644 175.404 175.900 0.246 0.000 1.106 145 Y CA -1.668 56.417 58.100 -0.026 0.000 1.157 145 Y CB 1.464 39.702 38.460 -0.370 0.000 1.277 145 Y HN -0.047 nan 8.280 nan 0.000 0.490 146 F N 2.326 122.403 119.950 0.213 0.000 2.690 146 F HA 0.492 5.019 4.527 -0.000 0.000 0.311 146 F C -2.838 173.190 175.800 0.380 0.000 1.111 146 F CA -1.961 56.212 58.000 0.288 0.000 1.003 146 F CB 1.985 41.083 39.000 0.162 0.000 1.283 146 F HN 0.449 nan 8.300 nan 0.000 0.442 147 P HA 0.111 nan 4.420 nan 0.000 0.293 147 P C -0.734 176.500 177.300 -0.111 0.000 1.298 147 P CA -0.081 62.636 63.100 -0.639 0.000 0.757 147 P CB 0.678 32.090 31.700 -0.480 0.000 1.262 148 E N 0.075 120.051 120.200 -0.374 0.000 2.408 148 E HA 0.187 4.537 4.350 -0.000 0.000 0.259 148 E C -1.771 174.774 176.600 -0.092 0.000 1.110 148 E CA -0.840 55.426 56.400 -0.223 0.000 0.929 148 E CB -0.377 29.069 29.700 -0.423 0.000 0.971 148 E HN 0.424 nan 8.360 nan 0.000 0.438 149 P HA 0.252 nan 4.420 nan 0.000 0.287 149 P C -0.888 176.391 177.300 -0.036 0.000 1.290 149 P CA -0.675 62.401 63.100 -0.040 0.000 0.889 149 P CB 1.324 32.987 31.700 -0.061 0.000 1.190 150 V N -1.753 118.062 119.914 -0.165 0.000 2.581 150 V HA 0.840 4.960 4.120 -0.000 0.000 0.303 150 V C -0.121 175.890 176.094 -0.137 0.000 1.041 150 V CA -0.450 61.706 62.300 -0.241 0.000 0.907 150 V CB 1.036 32.527 31.823 -0.553 0.000 0.994 150 V HN 0.794 nan 8.190 nan 0.000 0.442 151 T N 1.661 116.148 114.554 -0.111 0.000 2.918 151 T HA 0.798 5.148 4.350 -0.000 0.000 0.286 151 T C -0.555 174.089 174.700 -0.093 0.000 1.026 151 T CA -0.636 61.417 62.100 -0.078 0.000 1.031 151 T CB 1.725 70.561 68.868 -0.054 0.000 1.046 151 T HN 1.551 nan 8.240 nan 0.000 0.479 152 V N 1.465 121.338 119.914 -0.068 0.000 2.888 152 V HA 0.840 4.960 4.120 -0.000 0.000 0.309 152 V C -0.733 175.323 176.094 -0.063 0.000 1.114 152 V CA -0.049 62.186 62.300 -0.108 0.000 0.940 152 V CB 2.103 33.856 31.823 -0.115 0.000 1.021 152 V HN 1.532 nan 8.190 nan 0.000 0.426 153 S N 4.215 119.828 115.700 -0.145 0.000 2.806 153 S HA 0.838 5.308 4.470 -0.000 0.000 0.306 153 S C -1.711 172.751 174.600 -0.229 0.000 1.167 153 S CA -0.802 57.380 58.200 -0.030 0.000 0.847 153 S CB 1.743 64.954 63.200 0.018 0.000 1.216 153 S HN 0.773 nan 8.310 nan 0.000 0.532 154 W N 0.670 121.995 121.300 0.042 0.000 2.819 154 W HA 0.515 5.175 4.660 -0.000 0.000 0.337 154 W C -0.387 176.170 176.519 0.062 0.000 1.077 154 W CA -0.421 56.964 57.345 0.067 0.000 1.226 154 W CB 0.558 30.075 29.460 0.096 0.000 1.419 154 W HN 0.947 nan 8.180 nan 0.000 0.502 155 N N 1.910 120.758 118.700 0.246 0.000 2.718 155 N HA -0.255 4.485 4.740 -0.000 0.000 0.268 155 N C 0.017 175.578 175.510 0.085 0.000 0.965 155 N CA 1.108 54.241 53.050 0.138 0.000 0.817 155 N CB -1.077 37.496 38.487 0.143 0.000 0.914 155 N HN 0.504 nan 8.380 nan 0.000 0.558 156 S N -2.305 113.423 115.700 0.047 0.000 3.682 156 S HA -0.127 4.343 4.470 -0.000 0.000 0.354 156 S C 1.540 176.167 174.600 0.044 0.000 1.034 156 S CA 1.233 59.448 58.200 0.026 0.000 1.084 156 S CB -1.777 61.432 63.200 0.015 0.000 0.903 156 S HN 1.578 nan 8.310 nan 0.000 0.470 157 G N -0.458 108.386 108.800 0.074 0.000 2.179 157 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.260 157 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.260 157 G C 0.988 175.936 174.900 0.081 0.000 0.977 157 G CA 1.022 46.169 45.100 0.078 0.000 0.641 157 G HN 1.723 nan 8.290 nan 0.000 0.533 158 A N -0.589 122.282 122.820 0.085 0.000 1.845 158 A HA 0.421 4.740 4.320 -0.000 0.000 0.215 158 A C 1.408 179.050 177.584 0.097 0.000 1.195 158 A CA 1.724 53.806 52.037 0.076 0.000 0.616 158 A CB -0.149 18.890 19.000 0.066 0.000 0.832 158 A HN 1.374 nan 8.150 nan 0.000 0.443 159 L N 0.920 122.232 121.223 0.149 0.000 2.313 159 L HA 0.426 4.766 4.340 -0.000 0.000 0.282 159 L C 1.016 177.983 176.870 0.161 0.000 1.092 159 L CA 1.357 56.297 54.840 0.167 0.000 0.831 159 L CB 1.084 43.296 42.059 0.256 0.000 1.159 159 L HN 0.371 nan 8.230 nan 0.000 0.442 160 T N -1.008 113.604 114.554 0.096 0.000 3.080 160 T HA 0.271 4.621 4.350 -0.000 0.000 0.280 160 T C 0.537 175.255 174.700 0.031 0.000 0.926 160 T CA 0.005 62.154 62.100 0.081 0.000 0.883 160 T CB -0.058 68.852 68.868 0.070 0.000 1.194 160 T HN 0.447 nan 8.240 nan 0.000 0.541 161 S N 0.902 116.608 115.700 0.010 0.000 2.525 161 S HA 0.569 5.039 4.470 -0.000 0.000 0.278 161 S C 1.278 175.840 174.600 -0.063 0.000 1.234 161 S CA 0.279 58.468 58.200 -0.019 0.000 1.058 161 S CB 0.791 63.985 63.200 -0.009 0.000 0.983 161 S HN 1.148 nan 8.310 nan 0.000 0.495 162 G N 1.580 110.339 108.800 -0.069 0.000 2.153 162 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 162 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 162 G C -0.052 174.776 174.900 -0.120 0.000 0.994 162 G CA 0.026 45.067 45.100 -0.098 0.000 0.698 162 G HN 0.690 nan 8.290 nan 0.000 0.521 163 V N 0.820 120.686 119.914 -0.080 0.000 2.407 163 V HA 0.643 4.763 4.120 -0.000 0.000 0.278 163 V C 0.117 176.260 176.094 0.080 0.000 1.037 163 V CA -0.694 61.584 62.300 -0.038 0.000 0.900 163 V CB 1.584 33.424 31.823 0.029 0.000 0.983 163 V HN 0.453 nan 8.190 nan 0.000 0.459 164 H N 2.344 121.388 119.070 -0.043 0.000 2.840 164 H HA 0.495 5.051 4.556 -0.000 0.000 0.340 164 H C -0.504 174.800 175.328 -0.041 0.000 1.004 164 H CA -0.484 55.488 56.048 -0.126 0.000 1.288 164 H CB 1.718 31.300 29.762 -0.300 0.000 1.607 164 H HN 0.613 nan 8.280 nan 0.000 0.522 165 T N 6.721 121.172 114.554 -0.171 0.000 2.753 165 T HA 0.255 4.605 4.350 -0.000 0.000 0.297 165 T C -0.036 174.426 174.700 -0.397 0.000 0.981 165 T CA -0.388 61.648 62.100 -0.108 0.000 0.956 165 T CB -0.451 68.429 68.868 0.020 0.000 0.936 165 T HN 0.243 nan 8.240 nan 0.000 0.463 166 F N 3.959 123.738 119.950 -0.286 0.000 2.459 166 F HA 0.341 4.868 4.527 -0.000 0.000 0.346 166 F C -1.589 174.161 175.800 -0.082 0.000 1.128 166 F CA -2.230 55.624 58.000 -0.242 0.000 1.268 166 F CB -0.148 38.772 39.000 -0.132 0.000 1.161 166 F HN 0.344 nan 8.300 nan 0.000 0.583 167 P HA 0.144 nan 4.420 nan 0.000 0.269 167 P C -0.923 176.477 177.300 0.166 0.000 1.215 167 P CA -0.316 62.857 63.100 0.122 0.000 0.780 167 P CB 0.429 32.193 31.700 0.106 0.000 0.898 168 A N 1.942 124.862 122.820 0.167 0.000 2.407 168 A HA 0.412 4.732 4.320 -0.000 0.000 0.248 168 A C 0.106 177.814 177.584 0.206 0.000 1.082 168 A CA -0.322 51.844 52.037 0.215 0.000 0.785 168 A CB -0.222 18.926 19.000 0.247 0.000 1.020 168 A HN 0.441 nan 8.150 nan 0.000 0.489 169 V N 0.783 120.800 119.914 0.173 0.000 2.481 169 V HA 0.574 4.694 4.120 -0.000 0.000 0.286 169 V C -0.080 176.067 176.094 0.087 0.000 1.042 169 V CA -0.989 61.383 62.300 0.120 0.000 0.928 169 V CB 1.005 32.859 31.823 0.053 0.000 0.986 169 V HN 0.828 nan 8.190 nan 0.000 0.462 170 L N 6.221 127.434 121.223 -0.016 0.000 2.283 170 L HA 0.419 4.759 4.340 -0.000 0.000 0.287 170 L C 0.409 177.167 176.870 -0.187 0.000 1.073 170 L CA 0.252 54.887 54.840 -0.341 0.000 0.822 170 L CB 0.567 42.361 42.059 -0.441 0.000 1.186 170 L HN 1.046 nan 8.230 nan 0.000 0.436 171 Q N 2.703 122.394 119.800 -0.181 0.000 2.173 171 Q HA 0.300 4.640 4.340 -0.000 0.000 0.186 171 Q C 0.647 176.582 176.000 -0.108 0.000 1.018 171 Q CA 0.073 55.814 55.803 -0.104 0.000 1.064 171 Q CB 0.517 29.215 28.738 -0.066 0.000 1.130 171 Q HN 0.705 nan 8.270 nan 0.000 0.553 172 S N -0.393 115.263 115.700 -0.074 0.000 2.453 172 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 172 S C 1.810 176.363 174.600 -0.079 0.000 1.005 172 S CA 0.962 59.122 58.200 -0.066 0.000 0.949 172 S CB -0.514 62.658 63.200 -0.046 0.000 0.774 172 S HN 0.665 nan 8.310 nan 0.000 0.510 173 S N 0.759 116.407 115.700 -0.086 0.000 2.515 173 S HA 0.325 4.795 4.470 -0.000 0.000 0.231 173 S C 1.764 176.276 174.600 -0.146 0.000 0.987 173 S CA 0.563 58.704 58.200 -0.098 0.000 0.936 173 S CB -0.956 62.196 63.200 -0.080 0.000 0.766 173 S HN 1.448 nan 8.310 nan 0.000 0.528 174 G N 0.471 109.169 108.800 -0.170 0.000 2.159 174 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.256 174 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.256 174 G C -0.123 174.607 174.900 -0.285 0.000 0.977 174 G CA 0.386 45.346 45.100 -0.234 0.000 0.652 174 G HN 0.544 nan 8.290 nan 0.000 0.531 175 L N -0.540 120.551 121.223 -0.221 0.000 2.330 175 L HA 0.731 5.071 4.340 -0.000 0.000 0.271 175 L C 0.419 177.141 176.870 -0.248 0.000 1.013 175 L CA -1.614 53.151 54.840 -0.126 0.000 0.816 175 L CB 1.099 43.113 42.059 -0.075 0.000 1.287 175 L HN 0.064 nan 8.230 nan 0.000 0.435 176 Y N -0.165 119.956 120.300 -0.298 0.000 2.374 176 Y HA 0.496 5.046 4.550 -0.000 0.000 0.322 176 Y C 0.402 176.012 175.900 -0.483 0.000 1.275 176 Y CA -0.228 57.586 58.100 -0.476 0.000 1.307 176 Y CB 1.694 39.659 38.460 -0.826 0.000 1.282 176 Y HN 0.443 nan 8.280 nan 0.000 0.509 177 S N 1.509 117.201 115.700 -0.012 0.000 2.546 177 S HA 0.765 5.235 4.470 -0.000 0.000 0.274 177 S C -1.619 173.121 174.600 0.233 0.000 1.121 177 S CA -0.774 57.512 58.200 0.145 0.000 0.887 177 S CB 1.670 64.930 63.200 0.101 0.000 1.094 177 S HN 0.513 nan 8.310 nan 0.000 0.474 178 L N -0.715 120.679 121.223 0.285 0.000 2.397 178 L HA 0.970 5.310 4.340 -0.000 0.000 0.251 178 L C -0.612 176.352 176.870 0.157 0.000 1.064 178 L CA -0.566 54.399 54.840 0.208 0.000 0.859 178 L CB 1.323 43.518 42.059 0.227 0.000 1.468 178 L HN 0.472 nan 8.230 nan 0.000 0.411 179 S N -0.380 115.408 115.700 0.147 0.000 2.566 179 S HA 0.792 5.262 4.470 -0.000 0.000 0.298 179 S C -0.846 173.916 174.600 0.269 0.000 1.083 179 S CA -0.627 57.663 58.200 0.151 0.000 0.978 179 S CB 1.685 64.899 63.200 0.023 0.000 1.073 179 S HN 0.775 nan 8.310 nan 0.000 0.491 180 S N 1.148 117.019 115.700 0.286 0.000 2.473 180 S HA 0.714 5.184 4.470 -0.000 0.000 0.307 180 S C -1.127 173.735 174.600 0.437 0.000 1.094 180 S CA -0.502 57.932 58.200 0.390 0.000 1.070 180 S CB 1.105 64.563 63.200 0.430 0.000 1.019 180 S HN 0.513 nan 8.310 nan 0.000 0.480 181 V N 5.655 125.780 119.914 0.353 0.000 2.680 181 V HA 0.760 4.880 4.120 -0.000 0.000 0.309 181 V C -1.170 174.884 176.094 -0.067 0.000 1.052 181 V CA -0.435 61.973 62.300 0.180 0.000 0.908 181 V CB 2.059 34.048 31.823 0.276 0.000 1.001 181 V HN 0.721 nan 8.190 nan 0.000 0.431 182 V N 3.907 123.628 119.914 -0.322 0.000 2.483 182 V HA 0.423 4.542 4.120 -0.000 0.000 0.297 182 V C 0.173 176.071 176.094 -0.327 0.000 1.027 182 V CA -0.572 61.454 62.300 -0.456 0.000 0.855 182 V CB 1.661 32.944 31.823 -0.900 0.000 0.995 182 V HN 0.940 nan 8.190 nan 0.000 0.424 183 T N 1.687 116.116 114.554 -0.208 0.000 3.185 183 T HA 0.443 4.793 4.350 -0.000 0.000 0.287 183 T C 0.004 174.596 174.700 -0.179 0.000 1.051 183 T CA -0.435 61.574 62.100 -0.152 0.000 1.051 183 T CB 0.172 68.990 68.868 -0.084 0.000 1.034 183 T HN 0.856 nan 8.240 nan 0.000 0.685 184 V N 0.440 120.214 119.914 -0.233 0.000 2.644 184 V HA 0.638 4.758 4.120 -0.000 0.000 0.295 184 V C -2.803 173.244 176.094 -0.078 0.000 1.053 184 V CA -3.190 58.996 62.300 -0.189 0.000 0.987 184 V CB 0.817 32.426 31.823 -0.358 0.000 1.006 184 V HN 0.365 nan 8.190 nan 0.000 0.472 185 P HA 0.189 nan 4.420 nan 0.000 0.271 185 P C 0.899 178.210 177.300 0.018 0.000 1.233 185 P CA 0.228 63.328 63.100 0.000 0.000 0.764 185 P CB 0.914 32.622 31.700 0.014 0.000 0.825 186 S N 1.872 117.576 115.700 0.007 0.000 2.442 186 S HA -0.202 4.268 4.470 -0.000 0.000 0.236 186 S C 2.043 176.660 174.600 0.029 0.000 1.007 186 S CA 1.205 59.414 58.200 0.015 0.000 0.965 186 S CB -1.185 62.017 63.200 0.004 0.000 0.773 186 S HN 0.523 nan 8.310 nan 0.000 0.504 187 S N 2.324 118.039 115.700 0.026 0.000 2.393 187 S HA -0.218 4.252 4.470 -0.000 0.000 0.235 187 S C 1.133 175.755 174.600 0.037 0.000 1.061 187 S CA 1.721 59.937 58.200 0.027 0.000 1.129 187 S CB -1.148 62.065 63.200 0.021 0.000 1.011 187 S HN 0.723 nan 8.310 nan 0.000 0.436 188 S N -0.190 115.543 115.700 0.055 0.000 2.439 188 S HA 0.572 5.042 4.470 -0.000 0.000 0.282 188 S C -0.040 174.625 174.600 0.109 0.000 1.170 188 S CA -0.633 57.608 58.200 0.069 0.000 1.054 188 S CB 1.095 64.342 63.200 0.078 0.000 0.956 188 S HN 0.489 nan 8.310 nan 0.000 0.490 189 L N 4.506 125.778 121.223 0.081 0.000 2.877 189 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 189 L C 1.878 178.792 176.870 0.073 0.000 1.027 189 L CA 0.793 55.694 54.840 0.102 0.000 1.135 189 L CB -0.173 41.931 42.059 0.076 0.000 2.080 189 L HN 0.766 nan 8.230 nan 0.000 0.560 190 G N -1.666 107.159 108.800 0.042 0.000 3.189 190 G HA2 0.149 4.109 3.960 -0.000 0.000 0.225 190 G HA3 0.149 4.109 3.960 -0.000 0.000 0.225 190 G C 0.900 175.803 174.900 0.004 0.000 1.159 190 G CA 0.870 45.985 45.100 0.025 0.000 0.763 190 G HN 0.207 nan 8.290 nan 0.000 0.549 191 T N -0.264 114.288 114.554 -0.003 0.000 3.395 191 T HA 0.128 4.478 4.350 -0.000 0.000 0.230 191 T C 0.732 175.379 174.700 -0.087 0.000 0.958 191 T CA 0.217 62.301 62.100 -0.028 0.000 1.377 191 T CB 0.042 68.905 68.868 -0.008 0.000 1.124 191 T HN 0.199 nan 8.240 nan 0.000 0.425 192 Q N 2.215 121.929 119.800 -0.142 0.000 2.288 192 Q HA 0.313 4.653 4.340 -0.000 0.000 0.258 192 Q C -0.824 174.807 176.000 -0.615 0.000 0.957 192 Q CA 0.352 55.938 55.803 -0.361 0.000 0.919 192 Q CB 0.810 29.300 28.738 -0.413 0.000 1.185 192 Q HN 0.178 nan 8.270 nan 0.000 0.408 193 T N 4.580 118.847 114.554 -0.478 0.000 2.845 193 T HA 0.407 4.757 4.350 -0.000 0.000 0.288 193 T C -1.290 173.196 174.700 -0.357 0.000 0.980 193 T CA -0.064 61.839 62.100 -0.328 0.000 1.071 193 T CB 0.195 68.997 68.868 -0.111 0.000 0.941 193 T HN 0.372 nan 8.240 nan 0.000 0.487 194 Y N 3.610 123.988 120.300 0.131 0.000 2.338 194 Y HA 0.567 5.116 4.550 -0.000 0.000 0.328 194 Y C -0.054 176.032 175.900 0.311 0.000 0.965 194 Y CA -1.221 57.020 58.100 0.235 0.000 1.208 194 Y CB 0.687 39.258 38.460 0.185 0.000 1.132 194 Y HN 0.427 nan 8.280 nan 0.000 0.469 195 I N 3.396 124.254 120.570 0.480 0.000 2.499 195 I HA 0.452 4.622 4.170 -0.000 0.000 0.288 195 I C -0.472 175.602 176.117 -0.072 0.000 1.048 195 I CA -0.950 60.468 61.300 0.195 0.000 1.062 195 I CB 1.419 39.468 38.000 0.083 0.000 1.238 195 I HN 0.573 nan 8.210 nan 0.000 0.426 196 c N 2.716 120.977 118.600 -0.566 0.000 2.388 196 c HA 0.623 5.193 4.570 -0.000 0.000 0.362 196 c C -0.106 173.651 174.090 -0.554 0.000 1.266 196 c CA -0.721 54.912 56.329 -1.160 0.000 2.028 196 c CB -0.392 41.159 42.510 -1.597 0.000 2.440 196 c HN 0.861 nan 8.230 nan 0.000 0.547 197 N N 1.812 120.223 118.700 -0.482 0.000 2.425 197 N HA 0.561 5.301 4.740 -0.000 0.000 0.268 197 N C -1.147 174.211 175.510 -0.252 0.000 0.991 197 N CA -0.577 52.313 53.050 -0.266 0.000 0.931 197 N CB 1.725 40.108 38.487 -0.173 0.000 1.130 197 N HN 0.623 nan 8.380 nan 0.000 0.493 198 V N 2.069 121.863 119.914 -0.200 0.000 2.334 198 V HA 0.325 4.445 4.120 -0.000 0.000 0.281 198 V C -0.288 175.729 176.094 -0.128 0.000 1.016 198 V CA -0.819 61.374 62.300 -0.178 0.000 0.832 198 V CB 0.896 32.607 31.823 -0.187 0.000 0.999 198 V HN 0.683 nan 8.190 nan 0.000 0.439 199 N N 3.041 121.673 118.700 -0.114 0.000 2.421 199 N HA 0.294 5.034 4.740 -0.000 0.000 0.285 199 N C -0.770 174.706 175.510 -0.057 0.000 1.027 199 N CA -0.332 52.670 53.050 -0.079 0.000 0.918 199 N CB 1.040 39.482 38.487 -0.074 0.000 1.152 199 N HN 0.851 nan 8.380 nan 0.000 0.485 200 H N 3.522 122.499 119.070 -0.155 0.000 2.716 200 H HA 0.196 4.752 4.556 -0.000 0.000 0.260 200 H C 0.217 175.485 175.328 -0.100 0.000 1.280 200 H CA -0.262 55.685 56.048 -0.169 0.000 1.506 200 H CB 0.704 30.349 29.762 -0.196 0.000 1.514 200 H HN 0.575 nan 8.280 nan 0.000 0.502 201 K N 2.554 122.796 120.400 -0.263 0.000 2.103 201 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 201 K C -0.988 175.408 176.600 -0.340 0.000 1.048 201 K CA 1.351 57.496 56.287 -0.236 0.000 0.930 201 K CB -0.411 31.997 32.500 -0.152 0.000 0.716 201 K HN 0.455 nan 8.250 nan 0.000 0.444 202 P HA -0.153 nan 4.420 nan 0.000 0.218 202 P C 0.820 177.942 177.300 -0.296 0.000 1.146 202 P CA 1.469 64.334 63.100 -0.390 0.000 0.813 202 P CB 0.098 31.575 31.700 -0.372 0.000 0.778 203 S N -3.351 112.117 115.700 -0.387 0.000 2.650 203 S HA 0.144 4.614 4.470 -0.000 0.000 0.240 203 S C 0.509 175.081 174.600 -0.046 0.000 1.007 203 S CA -0.486 57.668 58.200 -0.077 0.000 0.984 203 S CB -0.994 62.289 63.200 0.138 0.000 0.910 203 S HN -0.010 nan 8.310 nan 0.000 0.509 204 N N 1.617 120.254 118.700 -0.106 0.000 2.725 204 N HA -0.113 4.627 4.740 -0.000 0.000 0.251 204 N C -1.067 174.429 175.510 -0.025 0.000 1.031 204 N CA 1.321 54.333 53.050 -0.063 0.000 0.720 204 N CB -1.551 36.911 38.487 -0.042 0.000 0.930 204 N HN 0.549 nan 8.380 nan 0.000 0.543 205 T N 1.059 115.613 114.554 0.000 0.000 2.794 205 T HA 0.427 4.777 4.350 -0.000 0.000 0.280 205 T C 0.409 175.105 174.700 -0.007 0.000 0.987 205 T CA -0.398 61.716 62.100 0.023 0.000 0.993 205 T CB 2.198 71.115 68.868 0.081 0.000 0.939 205 T HN 0.017 nan 8.240 nan 0.000 0.449 206 K N 2.284 122.668 120.400 -0.026 0.000 2.463 206 K HA 0.678 4.998 4.320 -0.000 0.000 0.255 206 K C -1.291 175.276 176.600 -0.055 0.000 0.942 206 K CA -0.737 55.521 56.287 -0.047 0.000 0.814 206 K CB 2.104 34.576 32.500 -0.047 0.000 1.122 206 K HN 0.306 nan 8.250 nan 0.000 0.425 207 V N 2.142 122.009 119.914 -0.078 0.000 2.656 207 V HA 0.346 4.466 4.120 -0.000 0.000 0.307 207 V C -0.689 175.340 176.094 -0.108 0.000 1.051 207 V CA -0.985 61.263 62.300 -0.087 0.000 0.893 207 V CB 2.119 33.881 31.823 -0.101 0.000 0.999 207 V HN 0.715 nan 8.190 nan 0.000 0.426 208 D N 2.545 122.891 120.400 -0.091 0.000 2.248 208 D HA 0.601 5.241 4.640 -0.000 0.000 0.246 208 D C -0.708 175.542 176.300 -0.083 0.000 1.027 208 D CA -0.596 53.344 54.000 -0.100 0.000 0.853 208 D CB 2.601 43.358 40.800 -0.071 0.000 1.243 208 D HN 0.317 nan 8.370 nan 0.000 0.462 209 K N 1.476 121.818 120.400 -0.097 0.000 2.578 209 K HA 0.244 4.564 4.320 -0.000 0.000 0.250 209 K C -0.867 175.734 176.600 0.001 0.000 0.955 209 K CA -0.550 55.710 56.287 -0.044 0.000 0.825 209 K CB 1.174 33.645 32.500 -0.048 0.000 1.151 209 K HN 0.061 nan 8.250 nan 0.000 0.432 210 K N 2.173 122.599 120.400 0.043 0.000 2.383 210 K HA 0.205 4.525 4.320 -0.000 0.000 0.286 210 K C -0.555 176.127 176.600 0.137 0.000 1.051 210 K CA -0.346 55.999 56.287 0.096 0.000 0.974 210 K CB 0.788 33.334 32.500 0.076 0.000 0.968 210 K HN 0.224 nan 8.250 nan 0.000 0.475 211 V N 5.046 125.093 119.914 0.222 0.000 2.364 211 V HA 0.127 4.247 4.120 -0.000 0.000 0.272 211 V C 0.123 176.344 176.094 0.212 0.000 1.036 211 V CA -0.443 61.996 62.300 0.233 0.000 0.880 211 V CB 0.748 32.767 31.823 0.328 0.000 0.991 211 V HN 0.805 nan 8.190 nan 0.000 0.460 212 E N 5.462 125.752 120.200 0.151 0.000 2.336 212 E HA 0.600 4.950 4.350 -0.000 0.000 0.267 212 E C -2.953 173.707 176.600 0.099 0.000 0.906 212 E CA -2.597 53.879 56.400 0.127 0.000 0.781 212 E CB 1.607 31.365 29.700 0.097 0.000 1.261 212 E HN 0.307 nan 8.360 nan 0.000 0.436 213 P HA -0.180 nan 4.420 nan 0.000 0.261 213 P C -0.814 176.517 177.300 0.051 0.000 1.133 213 P CA 0.684 63.823 63.100 0.064 0.000 0.756 213 P CB 0.165 31.899 31.700 0.056 0.000 0.726 214 K N 3.319 123.744 120.400 0.042 0.000 2.362 214 K HA -0.028 4.292 4.320 -0.000 0.000 0.261 214 K C 0.886 177.504 176.600 0.029 0.000 1.195 214 K CA 0.649 56.956 56.287 0.033 0.000 1.233 214 K CB -0.494 32.020 32.500 0.023 0.000 0.795 214 K HN 0.454 nan 8.250 nan 0.000 0.498 215 S N 0.000 115.718 115.700 0.030 0.000 2.498 215 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 215 S CA 0.000 58.215 58.200 0.025 0.000 1.107 215 S CB 0.000 63.210 63.200 0.017 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517