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 1v14_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESKRNKPGKA TGKGKPVGDK WLDDAGKDSG APIPDRIADK LRDKEFKSFD DATA SEQUENCE DFRKAVWEEV SKDPELSKNL NPSNKSSVSK GYSPFTPKNQ QVGGRKVYEL DATA SEQUENCE HADKPISQGG EVYDMDNIRV TTPKRHIDIH RG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.608 176.600 0.014 0.000 1.382 2 E CA 0.000 56.410 56.400 0.016 0.000 0.976 2 E CB 0.000 29.712 29.700 0.019 0.000 0.812 3 S N 1.462 117.168 115.700 0.010 0.000 2.600 3 S HA 0.202 4.672 4.470 -0.000 0.000 0.265 3 S C 0.977 175.580 174.600 0.005 0.000 1.325 3 S CA -0.468 57.731 58.200 -0.002 0.000 1.002 3 S CB 1.610 64.800 63.200 -0.016 0.000 0.921 3 S HN 0.538 nan 8.310 nan 0.000 0.554 4 K N 0.439 120.833 120.400 -0.010 0.000 2.432 4 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 4 K C 2.017 178.625 176.600 0.013 0.000 1.038 4 K CA 0.742 57.034 56.287 0.009 0.000 0.986 4 K CB -0.091 32.406 32.500 -0.006 0.000 0.782 4 K HN 0.796 nan 8.250 nan 0.000 0.485 5 R N -1.074 119.400 120.500 -0.043 0.000 2.317 5 R HA 0.171 4.511 4.340 -0.000 0.000 0.208 5 R C 0.894 177.236 176.300 0.071 0.000 0.914 5 R CA 0.279 56.345 56.100 -0.057 0.000 1.060 5 R CB 0.064 30.227 30.300 -0.230 0.000 1.015 5 R HN 0.010 nan 8.270 nan 0.000 0.498 6 N N 1.186 119.931 118.700 0.076 0.000 2.322 6 N HA 0.015 4.755 4.740 -0.000 0.000 0.186 6 N C -0.126 175.462 175.510 0.130 0.000 1.037 6 N CA 0.683 53.792 53.050 0.098 0.000 0.869 6 N CB 0.085 38.611 38.487 0.065 0.000 1.036 6 N HN 0.142 nan 8.380 nan 0.000 0.439 7 K N 1.675 122.143 120.400 0.114 0.000 2.382 7 K HA 0.172 4.492 4.320 -0.000 0.000 0.275 7 K C -2.257 174.440 176.600 0.163 0.000 1.009 7 K CA -1.283 55.071 56.287 0.112 0.000 0.970 7 K CB 0.208 32.755 32.500 0.077 0.000 0.934 7 K HN 0.042 nan 8.250 nan 0.000 0.479 8 P HA 0.049 nan 4.420 nan 0.000 0.269 8 P C -0.442 176.846 177.300 -0.020 0.000 1.217 8 P CA -0.157 62.993 63.100 0.083 0.000 0.783 8 P CB 0.713 32.434 31.700 0.034 0.000 0.898 9 G N -0.051 108.581 108.800 -0.281 0.000 2.576 9 G HA2 0.543 4.503 3.960 -0.000 0.000 0.290 9 G HA3 0.543 4.503 3.960 -0.000 0.000 0.290 9 G C -1.787 172.716 174.900 -0.662 0.000 1.442 9 G CA -0.922 43.891 45.100 -0.479 0.000 0.792 9 G HN 0.590 nan 8.290 nan 0.000 0.491 10 K N -0.455 119.708 120.400 -0.394 0.000 2.123 10 K HA 0.811 5.131 4.320 -0.000 0.000 0.259 10 K C 0.078 176.610 176.600 -0.113 0.000 0.960 10 K CA -0.424 55.726 56.287 -0.228 0.000 0.872 10 K CB 2.197 34.624 32.500 -0.121 0.000 1.079 10 K HN 0.802 nan 8.250 nan 0.000 0.440 11 A N 2.180 125.039 122.820 0.065 0.000 2.409 11 A HA 0.375 4.695 4.320 -0.000 0.000 0.262 11 A C -0.226 177.440 177.584 0.136 0.000 1.113 11 A CA -0.170 51.999 52.037 0.220 0.000 0.790 11 A CB -0.158 19.093 19.000 0.417 0.000 1.046 11 A HN 0.839 nan 8.150 nan 0.000 0.496 12 T N -0.571 114.064 114.554 0.135 0.000 2.909 12 T HA 0.862 5.212 4.350 -0.000 0.000 0.299 12 T C -0.173 174.580 174.700 0.087 0.000 1.073 12 T CA -0.216 61.936 62.100 0.086 0.000 0.999 12 T CB 1.717 70.621 68.868 0.059 0.000 1.098 12 T HN 2.418 nan 8.240 nan 0.000 0.477 13 G N 1.281 110.118 108.800 0.062 0.000 2.348 13 G HA2 0.200 4.160 3.960 -0.000 0.000 0.606 13 G HA3 0.200 4.160 3.960 -0.000 0.000 0.606 13 G C -0.158 174.764 174.900 0.037 0.000 1.466 13 G CA -0.221 44.909 45.100 0.050 0.000 0.950 13 G HN 0.905 nan 8.290 nan 0.000 0.657 14 K N 0.517 120.930 120.400 0.022 0.000 2.308 14 K HA 0.544 4.864 4.320 -0.000 0.000 0.197 14 K C 1.414 178.012 176.600 -0.003 0.000 1.049 14 K CA 0.912 57.204 56.287 0.008 0.000 0.991 14 K CB 0.751 33.253 32.500 0.003 0.000 0.836 14 K HN 2.407 nan 8.250 nan 0.000 0.500 15 G N 1.183 109.984 108.800 0.001 0.000 2.482 15 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.214 15 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.214 15 G C -1.354 173.534 174.900 -0.019 0.000 1.271 15 G CA -0.510 44.581 45.100 -0.014 0.000 0.944 15 G HN 0.127 nan 8.290 nan 0.000 0.568 16 K N 0.334 120.709 120.400 -0.041 0.000 2.578 16 K HA 0.470 4.790 4.320 -0.000 0.000 0.269 16 K C -3.053 173.507 176.600 -0.068 0.000 0.941 16 K CA -1.313 54.951 56.287 -0.037 0.000 0.847 16 K CB 2.924 35.414 32.500 -0.016 0.000 1.397 16 K HN 0.378 nan 8.250 nan 0.000 0.422 17 P HA 0.354 nan 4.420 nan 0.000 0.286 17 P C -0.780 176.476 177.300 -0.073 0.000 1.269 17 P CA -0.444 62.613 63.100 -0.073 0.000 0.787 17 P CB 1.305 32.976 31.700 -0.048 0.000 0.920 18 V N 2.378 122.220 119.914 -0.120 0.000 3.112 18 V HA 0.845 4.964 4.120 -0.000 0.000 0.310 18 V C 0.051 176.073 176.094 -0.121 0.000 1.364 18 V CA -0.574 61.666 62.300 -0.099 0.000 1.058 18 V CB 2.019 33.785 31.823 -0.095 0.000 1.079 18 V HN 0.678 nan 8.190 nan 0.000 0.463 19 G N -0.011 108.759 108.800 -0.050 0.000 2.795 19 G HA2 0.415 4.375 3.960 -0.000 0.000 0.267 19 G HA3 0.415 4.375 3.960 -0.000 0.000 0.267 19 G C -0.107 174.810 174.900 0.027 0.000 1.362 19 G CA 0.405 45.498 45.100 -0.012 0.000 1.048 19 G HN 0.924 nan 8.290 nan 0.000 0.547 20 D N -1.924 118.552 120.400 0.126 0.000 2.349 20 D HA 0.023 4.663 4.640 -0.000 0.000 0.215 20 D C 1.082 177.609 176.300 0.378 0.000 1.016 20 D CA 0.391 54.553 54.000 0.269 0.000 0.870 20 D CB 0.355 41.248 40.800 0.155 0.000 0.917 20 D HN 0.261 nan 8.370 nan 0.000 0.524 21 K N 0.800 121.372 120.400 0.287 0.000 3.129 21 K HA 0.140 4.460 4.320 -0.000 0.000 0.224 21 K C 0.064 176.805 176.600 0.234 0.000 1.249 21 K CA -0.706 55.698 56.287 0.195 0.000 1.177 21 K CB -0.119 32.448 32.500 0.113 0.000 1.393 21 K HN 0.273 nan 8.250 nan 0.000 0.459 22 W N 0.564 121.859 121.300 -0.009 0.000 2.863 22 W HA 0.124 4.784 4.660 -0.000 0.000 0.258 22 W C -0.044 176.456 176.519 -0.032 0.000 1.298 22 W CA -0.214 57.119 57.345 -0.019 0.000 1.451 22 W CB -0.453 28.992 29.460 -0.026 0.000 1.107 22 W HN 0.026 nan 8.180 nan 0.000 0.641 23 L N 1.969 123.047 121.223 -0.242 0.000 3.001 23 L HA 0.186 4.526 4.340 -0.000 0.000 0.234 23 L C 0.510 177.328 176.870 -0.088 0.000 1.321 23 L CA 0.002 54.650 54.840 -0.319 0.000 1.138 23 L CB -0.374 41.295 42.059 -0.650 0.000 1.503 23 L HN -0.265 nan 8.230 nan 0.000 0.487 24 D N -0.396 119.998 120.400 -0.010 0.000 2.414 24 D HA -0.082 4.558 4.640 -0.000 0.000 0.237 24 D C 1.505 177.829 176.300 0.040 0.000 0.975 24 D CA 0.651 54.668 54.000 0.028 0.000 0.917 24 D CB 0.168 40.991 40.800 0.037 0.000 1.061 24 D HN 0.198 nan 8.370 nan 0.000 0.480 25 D N 1.456 121.884 120.400 0.047 0.000 2.239 25 D HA -0.179 4.461 4.640 -0.000 0.000 0.202 25 D C 1.817 178.150 176.300 0.056 0.000 0.993 25 D CA 1.162 55.196 54.000 0.056 0.000 0.874 25 D CB -0.553 40.291 40.800 0.073 0.000 0.922 25 D HN 0.223 nan 8.370 nan 0.000 0.464 26 A N 0.730 123.573 122.820 0.039 0.000 1.940 26 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 26 A C 2.387 180.031 177.584 0.100 0.000 1.176 26 A CA 1.863 53.933 52.037 0.055 0.000 0.631 26 A CB -1.060 17.929 19.000 -0.019 0.000 0.814 26 A HN 0.363 nan 8.150 nan 0.000 0.446 27 G N -1.107 107.749 108.800 0.094 0.000 2.712 27 G HA2 0.172 4.132 3.960 -0.000 0.000 0.212 27 G HA3 0.172 4.132 3.960 -0.000 0.000 0.212 27 G C 0.586 175.520 174.900 0.057 0.000 1.142 27 G CA 0.120 45.268 45.100 0.081 0.000 0.789 27 G HN 0.500 nan 8.290 nan 0.000 0.535 28 K N 1.445 121.877 120.400 0.054 0.000 2.221 28 K HA 0.298 4.618 4.320 -0.000 0.000 0.258 28 K C 0.358 176.985 176.600 0.045 0.000 0.944 28 K CA -0.406 55.907 56.287 0.045 0.000 0.823 28 K CB 1.940 34.465 32.500 0.042 0.000 1.113 28 K HN 0.230 nan 8.250 nan 0.000 0.431 29 D N 1.050 121.473 120.400 0.038 0.000 3.626 29 D HA -0.406 4.234 4.640 -0.000 0.000 0.161 29 D C 1.117 177.444 176.300 0.045 0.000 0.951 29 D CA 1.618 55.641 54.000 0.038 0.000 0.883 29 D CB -0.925 39.897 40.800 0.036 0.000 0.444 29 D HN 0.489 nan 8.370 nan 0.000 0.396 30 S N 0.966 116.697 115.700 0.051 0.000 2.414 30 S HA -0.081 4.389 4.470 -0.000 0.000 0.241 30 S C 1.233 175.879 174.600 0.075 0.000 1.079 30 S CA 3.766 62.005 58.200 0.066 0.000 1.087 30 S CB -1.211 62.027 63.200 0.064 0.000 0.927 30 S HN 1.573 nan 8.310 nan 0.000 0.456 31 G N -1.134 107.707 108.800 0.069 0.000 2.462 31 G HA2 0.327 4.287 3.960 -0.000 0.000 0.685 31 G HA3 0.327 4.287 3.960 -0.000 0.000 0.685 31 G C -0.357 174.594 174.900 0.086 0.000 1.295 31 G CA -0.389 44.756 45.100 0.076 0.000 0.941 31 G HN 1.094 nan 8.290 nan 0.000 0.554 32 A N 1.402 124.278 122.820 0.093 0.000 2.407 32 A HA 0.807 5.127 4.320 -0.000 0.000 0.248 32 A C -0.752 176.926 177.584 0.157 0.000 1.082 32 A CA -0.093 52.026 52.037 0.136 0.000 0.785 32 A CB 0.114 19.204 19.000 0.151 0.000 1.020 32 A HN 0.795 nan 8.150 nan 0.000 0.489 33 P HA 0.262 nan 4.420 nan 0.000 0.306 33 P C -0.495 176.880 177.300 0.125 0.000 1.301 33 P CA -0.138 63.028 63.100 0.110 0.000 0.744 33 P CB 0.556 32.294 31.700 0.063 0.000 1.400 34 I N -0.488 120.112 120.570 0.051 0.000 2.418 34 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 34 I C -2.703 173.360 176.117 -0.090 0.000 1.008 34 I CA -3.274 58.032 61.300 0.010 0.000 1.104 34 I CB 2.063 40.082 38.000 0.033 0.000 1.264 34 I HN 0.062 nan 8.210 nan 0.000 0.438 35 P HA 0.049 nan 4.420 nan 0.000 0.266 35 P C -0.383 176.812 177.300 -0.174 0.000 1.195 35 P CA 0.096 63.019 63.100 -0.294 0.000 0.768 35 P CB 0.480 31.886 31.700 -0.490 0.000 0.838 36 D N 3.812 124.125 120.400 -0.145 0.000 2.289 36 D HA -0.097 4.543 4.640 -0.000 0.000 0.207 36 D C 1.228 177.474 176.300 -0.090 0.000 0.966 36 D CA 0.864 54.808 54.000 -0.092 0.000 0.868 36 D CB -0.184 40.573 40.800 -0.071 0.000 0.943 36 D HN 0.263 nan 8.370 nan 0.000 0.514 37 R N 0.560 120.987 120.500 -0.120 0.000 2.073 37 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 37 R C 2.374 178.614 176.300 -0.099 0.000 1.134 37 R CA 0.598 56.635 56.100 -0.105 0.000 0.952 37 R CB -0.461 29.764 30.300 -0.126 0.000 0.850 37 R HN 0.241 nan 8.270 nan 0.000 0.433 38 I N 1.302 121.792 120.570 -0.133 0.000 2.179 38 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 38 I C 2.648 178.713 176.117 -0.086 0.000 1.088 38 I CA 1.324 62.546 61.300 -0.130 0.000 1.357 38 I CB -1.369 36.519 38.000 -0.187 0.000 1.051 38 I HN 0.116 nan 8.210 nan 0.000 0.409 39 A N 0.995 123.776 122.820 -0.066 0.000 1.865 39 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 39 A C 1.954 179.539 177.584 0.001 0.000 1.191 39 A CA 2.184 54.213 52.037 -0.013 0.000 0.623 39 A CB -0.731 18.264 19.000 -0.009 0.000 0.826 39 A HN 0.404 nan 8.150 nan 0.000 0.444 40 D N -0.082 120.307 120.400 -0.018 0.000 2.117 40 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 40 D C 1.695 177.991 176.300 -0.006 0.000 0.987 40 D CA 1.059 55.052 54.000 -0.011 0.000 0.829 40 D CB -0.316 40.470 40.800 -0.022 0.000 0.961 40 D HN 0.261 nan 8.370 nan 0.000 0.460 41 K N -0.052 120.337 120.400 -0.018 0.000 2.360 41 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 41 K C 1.556 178.164 176.600 0.013 0.000 1.046 41 K CA 0.494 56.773 56.287 -0.013 0.000 0.940 41 K CB 0.156 32.637 32.500 -0.032 0.000 0.748 41 K HN 0.284 nan 8.250 nan 0.000 0.465 42 L N -0.990 120.256 121.223 0.038 0.000 3.174 42 L HA 0.173 4.513 4.340 -0.000 0.000 0.283 42 L C 0.542 177.492 176.870 0.134 0.000 1.187 42 L CA -0.363 54.542 54.840 0.109 0.000 1.018 42 L CB 0.661 42.810 42.059 0.150 0.000 1.433 42 L HN -0.101 nan 8.230 nan 0.000 0.593 43 R N 2.082 122.633 120.500 0.085 0.000 2.486 43 R HA -0.072 4.268 4.340 -0.000 0.000 0.303 43 R C -0.561 175.770 176.300 0.051 0.000 0.958 43 R CA 0.732 56.878 56.100 0.076 0.000 1.077 43 R CB -0.022 30.304 30.300 0.043 0.000 0.921 43 R HN 0.133 nan 8.270 nan 0.000 0.406 44 D N 2.582 123.016 120.400 0.055 0.000 2.778 44 D HA -0.140 4.500 4.640 -0.000 0.000 0.246 44 D C -1.155 175.123 176.300 -0.037 0.000 1.107 44 D CA 1.095 55.099 54.000 0.006 0.000 0.732 44 D CB -0.374 40.420 40.800 -0.009 0.000 1.055 44 D HN 0.430 nan 8.370 nan 0.000 0.429 45 K N 0.952 121.327 120.400 -0.041 0.000 2.394 45 K HA 0.285 4.605 4.320 -0.000 0.000 0.260 45 K C 0.164 176.565 176.600 -0.331 0.000 0.967 45 K CA -0.517 55.620 56.287 -0.250 0.000 0.855 45 K CB 1.538 33.794 32.500 -0.406 0.000 1.101 45 K HN 0.162 nan 8.250 nan 0.000 0.433 46 E N 2.958 122.970 120.200 -0.313 0.000 2.238 46 E HA 0.070 4.420 4.350 -0.000 0.000 0.264 46 E C -0.926 175.472 176.600 -0.337 0.000 1.136 46 E CA 0.071 56.316 56.400 -0.260 0.000 0.929 46 E CB 0.202 29.795 29.700 -0.178 0.000 1.010 46 E HN 0.242 nan 8.360 nan 0.000 0.440 47 F N 2.993 122.853 119.950 -0.151 0.000 2.425 47 F HA 0.206 4.733 4.527 -0.000 0.000 0.331 47 F C 1.398 177.190 175.800 -0.015 0.000 1.085 47 F CA -0.625 57.355 58.000 -0.033 0.000 1.028 47 F CB 1.348 40.420 39.000 0.120 0.000 1.177 47 F HN 0.366 nan 8.300 nan 0.000 0.487 48 K N 1.238 121.813 120.400 0.291 0.000 2.057 48 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 48 K C -0.053 176.689 176.600 0.236 0.000 1.050 48 K CA 1.232 57.633 56.287 0.189 0.000 0.935 48 K CB 0.129 32.721 32.500 0.154 0.000 0.715 48 K HN 0.653 nan 8.250 nan 0.000 0.439 49 S N -2.547 113.344 115.700 0.318 0.000 2.596 49 S HA 0.233 4.703 4.470 -0.000 0.000 0.270 49 S C 0.135 174.959 174.600 0.373 0.000 1.155 49 S CA -0.861 57.540 58.200 0.334 0.000 0.827 49 S CB 0.295 63.622 63.200 0.212 0.000 1.130 49 S HN 0.095 nan 8.310 nan 0.000 0.467 50 F N 1.541 121.556 119.950 0.108 0.000 2.494 50 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 50 F C 1.525 177.361 175.800 0.060 0.000 1.106 50 F CA 1.470 59.427 58.000 -0.072 0.000 1.452 50 F CB -0.142 38.681 39.000 -0.295 0.000 1.085 50 F HN 0.679 nan 8.300 nan 0.000 0.569 51 D N -0.360 120.120 120.400 0.132 0.000 2.162 51 D HA -0.159 4.481 4.640 -0.000 0.000 0.203 51 D C 1.564 177.858 176.300 -0.010 0.000 0.967 51 D CA 1.145 55.184 54.000 0.066 0.000 0.840 51 D CB -0.210 40.654 40.800 0.106 0.000 0.972 51 D HN 0.325 nan 8.370 nan 0.000 0.482 52 D N 0.262 120.686 120.400 0.040 0.000 2.117 52 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 52 D C 1.802 177.952 176.300 -0.250 0.000 0.982 52 D CA 0.426 54.447 54.000 0.035 0.000 0.828 52 D CB -0.237 40.707 40.800 0.240 0.000 0.967 52 D HN 0.098 nan 8.370 nan 0.000 0.464 53 F N 1.217 120.789 119.950 -0.630 0.000 2.095 53 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 53 F C 2.417 177.736 175.800 -0.803 0.000 1.104 53 F CA 1.622 58.963 58.000 -1.098 0.000 1.232 53 F CB -0.203 38.309 39.000 -0.814 0.000 0.987 53 F HN -0.192 nan 8.300 nan 0.000 0.475 54 R N 0.767 120.880 120.500 -0.646 0.000 2.070 54 R HA -0.225 4.115 4.340 -0.000 0.000 0.233 54 R C 2.509 178.573 176.300 -0.394 0.000 1.137 54 R CA 2.006 57.763 56.100 -0.572 0.000 0.945 54 R CB -0.488 29.669 30.300 -0.238 0.000 0.845 54 R HN 0.331 nan 8.270 nan 0.000 0.430 55 K N -0.195 120.068 120.400 -0.229 0.000 2.089 55 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 55 K C 1.754 178.234 176.600 -0.201 0.000 1.048 55 K CA 1.870 58.066 56.287 -0.152 0.000 0.926 55 K CB -0.218 32.198 32.500 -0.140 0.000 0.714 55 K HN 0.303 nan 8.250 nan 0.000 0.448 56 A N 0.162 122.777 122.820 -0.341 0.000 2.119 56 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 56 A C 2.047 179.393 177.584 -0.397 0.000 1.153 56 A CA 1.048 52.907 52.037 -0.296 0.000 0.692 56 A CB -0.094 18.746 19.000 -0.267 0.000 0.799 56 A HN 0.181 nan 8.150 nan 0.000 0.458 57 V N -2.159 117.367 119.914 -0.646 0.000 2.302 57 V HA -0.225 3.895 4.120 -0.000 0.000 0.243 57 V C 2.198 178.023 176.094 -0.449 0.000 1.036 57 V CA 1.530 63.410 62.300 -0.700 0.000 1.020 57 V CB -1.089 30.091 31.823 -1.071 0.000 0.657 57 V HN 0.816 nan 8.190 nan 0.000 0.453 58 W N 0.352 121.544 121.300 -0.180 0.000 2.388 58 W HA -0.087 4.573 4.660 -0.000 0.000 0.294 58 W C 2.475 178.950 176.519 -0.072 0.000 1.212 58 W CA 1.046 58.339 57.345 -0.086 0.000 1.271 58 W CB -0.150 29.265 29.460 -0.074 0.000 1.126 58 W HN 0.204 nan 8.180 nan 0.000 0.535 59 E N 0.607 120.860 120.200 0.090 0.000 2.204 59 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 59 E C 1.921 178.534 176.600 0.021 0.000 0.990 59 E CA 1.160 57.581 56.400 0.035 0.000 0.821 59 E CB 0.070 29.761 29.700 -0.015 0.000 0.750 59 E HN 0.198 nan 8.360 nan 0.000 0.477 60 E N -0.334 119.857 120.200 -0.015 0.000 2.230 60 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 60 E C 2.129 178.734 176.600 0.010 0.000 0.987 60 E CA 0.428 56.814 56.400 -0.023 0.000 0.841 60 E CB 0.247 29.904 29.700 -0.071 0.000 0.783 60 E HN 0.191 nan 8.360 nan 0.000 0.481 61 V N 1.957 121.907 119.914 0.060 0.000 2.515 61 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 61 V C 2.598 178.775 176.094 0.139 0.000 1.058 61 V CA 1.929 64.316 62.300 0.145 0.000 1.064 61 V CB -0.676 31.345 31.823 0.330 0.000 0.675 61 V HN 0.300 nan 8.190 nan 0.000 0.461 62 S N 0.009 115.781 115.700 0.119 0.000 2.387 62 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 62 S C 1.899 176.534 174.600 0.059 0.000 1.026 62 S CA 0.887 59.142 58.200 0.091 0.000 0.972 62 S CB -0.354 62.893 63.200 0.079 0.000 0.814 62 S HN 0.586 nan 8.310 nan 0.000 0.477 63 K N 1.239 121.664 120.400 0.042 0.000 2.365 63 K HA 0.064 4.384 4.320 -0.000 0.000 0.199 63 K C 0.327 176.940 176.600 0.022 0.000 1.045 63 K CA 0.564 56.866 56.287 0.025 0.000 0.962 63 K CB -0.132 32.376 32.500 0.013 0.000 0.759 63 K HN 0.446 nan 8.250 nan 0.000 0.469 64 D N 1.413 121.830 120.400 0.029 0.000 2.365 64 D HA 0.057 4.697 4.640 -0.000 0.000 0.237 64 D C -2.090 174.234 176.300 0.039 0.000 1.190 64 D CA -2.057 51.956 54.000 0.022 0.000 0.867 64 D CB 1.530 42.337 40.800 0.012 0.000 1.050 64 D HN -0.101 nan 8.370 nan 0.000 0.491 65 P HA -0.083 nan 4.420 nan 0.000 0.220 65 P C 1.129 178.455 177.300 0.044 0.000 1.148 65 P CA 0.524 63.645 63.100 0.036 0.000 0.803 65 P CB 0.557 32.271 31.700 0.023 0.000 0.782 66 E N -0.405 119.816 120.200 0.034 0.000 2.046 66 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 66 E C 1.960 178.610 176.600 0.083 0.000 0.982 66 E CA 1.089 57.512 56.400 0.038 0.000 0.800 66 E CB -0.588 29.112 29.700 0.001 0.000 0.756 66 E HN 0.274 nan 8.360 nan 0.000 0.449 67 L N 0.184 121.470 121.223 0.105 0.000 2.209 67 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 67 L C 2.405 179.444 176.870 0.282 0.000 1.094 67 L CA 0.522 55.515 54.840 0.255 0.000 0.790 67 L CB -0.166 42.043 42.059 0.251 0.000 0.932 67 L HN -0.079 nan 8.230 nan 0.000 0.447 68 S N -0.370 115.440 115.700 0.182 0.000 2.447 68 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 68 S C 1.994 176.659 174.600 0.109 0.000 1.006 68 S CA 0.737 59.021 58.200 0.140 0.000 0.957 68 S CB -0.144 63.119 63.200 0.105 0.000 0.773 68 S HN 0.228 nan 8.310 nan 0.000 0.507 69 K N 1.878 122.340 120.400 0.104 0.000 2.160 69 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 69 K C 1.008 177.654 176.600 0.077 0.000 1.047 69 K CA 1.139 57.473 56.287 0.079 0.000 0.930 69 K CB -0.362 32.182 32.500 0.072 0.000 0.720 69 K HN 0.235 nan 8.250 nan 0.000 0.450 70 N N -0.143 118.615 118.700 0.096 0.000 2.276 70 N HA 0.150 4.890 4.740 -0.000 0.000 0.212 70 N C -0.765 174.777 175.510 0.053 0.000 1.127 70 N CA -0.067 53.028 53.050 0.075 0.000 0.834 70 N CB 0.315 38.856 38.487 0.090 0.000 1.014 70 N HN 0.011 nan 8.380 nan 0.000 0.491 71 L N 0.657 121.915 121.223 0.057 0.000 2.334 71 L HA 0.448 4.788 4.340 -0.000 0.000 0.273 71 L C -0.088 176.807 176.870 0.041 0.000 1.013 71 L CA -1.379 53.488 54.840 0.045 0.000 0.816 71 L CB 1.285 43.372 42.059 0.047 0.000 1.278 71 L HN 0.169 nan 8.230 nan 0.000 0.431 72 N N 1.815 120.537 118.700 0.035 0.000 2.371 72 N HA 0.119 4.859 4.740 -0.000 0.000 0.243 72 N C -2.245 173.284 175.510 0.031 0.000 1.287 72 N CA -1.730 51.338 53.050 0.029 0.000 0.911 72 N CB -0.306 38.193 38.487 0.020 0.000 1.142 72 N HN 0.250 nan 8.380 nan 0.000 0.451 73 P HA -0.035 nan 4.420 nan 0.000 0.229 73 P C 0.123 177.442 177.300 0.031 0.000 1.150 73 P CA 1.112 64.228 63.100 0.026 0.000 0.765 73 P CB 0.120 31.831 31.700 0.019 0.000 0.783 74 S N -1.967 113.754 115.700 0.034 0.000 2.497 74 S HA 0.096 4.566 4.470 -0.000 0.000 0.218 74 S C 1.514 176.156 174.600 0.069 0.000 1.023 74 S CA 0.104 58.331 58.200 0.045 0.000 0.913 74 S CB -0.211 63.009 63.200 0.033 0.000 0.800 74 S HN 0.156 nan 8.310 nan 0.000 0.505 75 N N 1.619 120.355 118.700 0.059 0.000 2.409 75 N HA 0.177 4.917 4.740 -0.000 0.000 0.174 75 N C 1.342 176.867 175.510 0.026 0.000 1.037 75 N CA 0.480 53.555 53.050 0.041 0.000 0.898 75 N CB -0.024 38.485 38.487 0.037 0.000 1.010 75 N HN 0.299 nan 8.380 nan 0.000 0.445 76 K N 0.573 120.997 120.400 0.041 0.000 2.152 76 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 76 K C 1.812 178.441 176.600 0.048 0.000 1.048 76 K CA 0.883 57.199 56.287 0.049 0.000 0.933 76 K CB 0.009 32.538 32.500 0.048 0.000 0.721 76 K HN 0.061 nan 8.250 nan 0.000 0.447 77 S N 0.737 116.466 115.700 0.048 0.000 2.343 77 S HA -0.129 4.341 4.470 -0.000 0.000 0.219 77 S C 2.104 176.749 174.600 0.075 0.000 1.033 77 S CA 1.408 59.643 58.200 0.058 0.000 1.014 77 S CB -0.209 63.026 63.200 0.059 0.000 0.915 77 S HN 0.252 nan 8.310 nan 0.000 0.435 78 S N 1.485 117.220 115.700 0.058 0.000 2.377 78 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 78 S C 2.293 176.934 174.600 0.070 0.000 1.042 78 S CA 1.815 60.056 58.200 0.069 0.000 1.086 78 S CB -0.939 62.206 63.200 -0.093 0.000 0.995 78 S HN 0.567 nan 8.310 nan 0.000 0.428 79 V N 0.021 119.940 119.914 0.009 0.000 2.469 79 V HA -0.107 4.013 4.120 -0.000 0.000 0.251 79 V C 1.932 178.071 176.094 0.075 0.000 1.064 79 V CA 2.108 64.452 62.300 0.074 0.000 1.066 79 V CB -1.184 30.722 31.823 0.138 0.000 0.667 79 V HN 0.364 nan 8.190 nan 0.000 0.461 80 S N -0.250 115.486 115.700 0.060 0.000 2.507 80 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 80 S C 1.659 176.272 174.600 0.022 0.000 0.988 80 S CA 1.689 59.916 58.200 0.045 0.000 0.944 80 S CB -0.306 62.923 63.200 0.047 0.000 0.762 80 S HN 0.743 nan 8.310 nan 0.000 0.526 81 K N 0.021 120.426 120.400 0.008 0.000 2.469 81 K HA 0.308 4.628 4.320 -0.000 0.000 0.204 81 K C 0.477 176.894 176.600 -0.305 0.000 1.047 81 K CA 0.239 56.472 56.287 -0.090 0.000 1.072 81 K CB 0.554 33.057 32.500 0.006 0.000 0.863 81 K HN 0.201 nan 8.250 nan 0.000 0.530 82 G N 1.528 110.231 108.800 -0.161 0.000 2.326 82 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.286 82 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.286 82 G C -0.938 173.807 174.900 -0.258 0.000 1.096 82 G CA 0.054 45.076 45.100 -0.130 0.000 1.003 82 G HN 0.192 nan 8.290 nan 0.000 0.503 83 Y N -0.363 119.917 120.300 -0.033 0.000 2.485 83 Y HA 0.715 5.265 4.550 -0.000 0.000 0.345 83 Y C 0.737 176.300 175.900 -0.561 0.000 0.998 83 Y CA -0.952 57.039 58.100 -0.181 0.000 1.059 83 Y CB 1.994 40.343 38.460 -0.186 0.000 1.234 83 Y HN 0.250 nan 8.280 nan 0.000 0.461 84 S N 4.970 120.356 115.700 -0.524 0.000 2.549 84 S HA 0.260 4.730 4.470 -0.000 0.000 0.283 84 S C -2.422 171.701 174.600 -0.795 0.000 1.320 84 S CA -1.143 56.398 58.200 -1.098 0.000 1.058 84 S CB 0.129 62.999 63.200 -0.551 0.000 0.882 84 S HN 0.354 nan 8.310 nan 0.000 0.498 85 P HA 0.211 nan 4.420 nan 0.000 0.274 85 P C -0.600 176.456 177.300 -0.408 0.000 1.231 85 P CA -0.406 62.424 63.100 -0.450 0.000 0.790 85 P CB 0.299 31.840 31.700 -0.264 0.000 0.951 86 F N 0.357 120.184 119.950 -0.204 0.000 2.450 86 F HA 0.177 4.704 4.527 -0.000 0.000 0.339 86 F C 1.975 177.553 175.800 -0.370 0.000 1.146 86 F CA 0.442 58.288 58.000 -0.256 0.000 1.267 86 F CB 0.076 38.968 39.000 -0.180 0.000 1.178 86 F HN 0.283 nan 8.300 nan 0.000 0.585 87 T N -0.116 114.240 114.554 -0.329 0.000 2.862 87 T HA 0.534 4.884 4.350 -0.000 0.000 0.276 87 T C -2.644 171.965 174.700 -0.152 0.000 0.974 87 T CA -2.164 59.649 62.100 -0.477 0.000 0.966 87 T CB 1.217 69.671 68.868 -0.690 0.000 1.072 87 T HN 0.189 nan 8.240 nan 0.000 0.538 88 P HA 0.269 nan 4.420 nan 0.000 0.269 88 P C 0.429 177.691 177.300 -0.064 0.000 1.209 88 P CA -0.499 62.569 63.100 -0.054 0.000 0.776 88 P CB 0.549 32.237 31.700 -0.020 0.000 0.876 89 K N 3.544 123.909 120.400 -0.058 0.000 2.152 89 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 89 K C 1.350 177.924 176.600 -0.044 0.000 1.048 89 K CA 1.999 58.251 56.287 -0.058 0.000 0.933 89 K CB -0.684 31.780 32.500 -0.060 0.000 0.721 89 K HN 0.462 nan 8.250 nan 0.000 0.447 90 N N -0.183 118.496 118.700 -0.033 0.000 2.459 90 N HA -0.122 4.617 4.740 -0.000 0.000 0.181 90 N C 0.910 176.408 175.510 -0.020 0.000 1.046 90 N CA 0.959 53.996 53.050 -0.023 0.000 0.904 90 N CB -0.102 38.376 38.487 -0.015 0.000 0.964 90 N HN 0.311 nan 8.380 nan 0.000 0.444 91 Q N -0.009 119.774 119.800 -0.030 0.000 2.384 91 Q HA 0.159 4.499 4.340 -0.000 0.000 0.207 91 Q C 0.079 176.054 176.000 -0.042 0.000 0.904 91 Q CA 0.157 55.943 55.803 -0.028 0.000 0.933 91 Q CB 0.480 29.199 28.738 -0.032 0.000 1.077 91 Q HN 0.626 nan 8.270 nan 0.000 0.522 92 Q N 0.468 120.238 119.800 -0.050 0.000 2.368 92 Q HA 0.324 4.664 4.340 -0.000 0.000 0.237 92 Q C -0.694 175.290 176.000 -0.026 0.000 0.987 92 Q CA -0.114 55.662 55.803 -0.044 0.000 0.896 92 Q CB 1.663 30.376 28.738 -0.042 0.000 1.241 92 Q HN -0.117 nan 8.270 nan 0.000 0.485 93 V N 2.134 122.036 119.914 -0.019 0.000 2.376 93 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 93 V C 0.787 176.873 176.094 -0.014 0.000 1.015 93 V CA 0.338 62.628 62.300 -0.016 0.000 0.834 93 V CB 0.541 32.355 31.823 -0.015 0.000 1.001 93 V HN 1.095 nan 8.190 nan 0.000 0.428 94 G N 5.113 113.904 108.800 -0.016 0.000 2.698 94 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.337 94 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.337 94 G C 0.955 175.849 174.900 -0.011 0.000 1.286 94 G CA 0.440 45.531 45.100 -0.015 0.000 1.000 94 G HN 1.569 nan 8.290 nan 0.000 0.547 95 G N -0.047 108.749 108.800 -0.006 0.000 3.562 95 G HA2 0.469 4.429 3.960 -0.000 0.000 0.279 95 G HA3 0.469 4.429 3.960 -0.000 0.000 0.279 95 G C 0.498 175.403 174.900 0.009 0.000 1.314 95 G CA 0.532 45.634 45.100 0.002 0.000 1.189 95 G HN 0.573 nan 8.290 nan 0.000 0.562 96 R N 0.168 120.672 120.500 0.006 0.000 2.407 96 R HA 0.396 4.736 4.340 -0.000 0.000 0.298 96 R C 0.497 176.799 176.300 0.002 0.000 1.166 96 R CA -0.312 55.793 56.100 0.008 0.000 1.006 96 R CB 0.515 30.819 30.300 0.008 0.000 1.145 96 R HN 0.118 nan 8.270 nan 0.000 0.538 97 K N 1.020 121.428 120.400 0.013 0.000 2.399 97 K HA 0.103 4.423 4.320 -0.000 0.000 0.196 97 K C 0.637 177.215 176.600 -0.037 0.000 1.103 97 K CA 0.135 56.449 56.287 0.046 0.000 0.986 97 K CB 1.003 33.632 32.500 0.215 0.000 0.952 97 K HN 0.335 nan 8.250 nan 0.000 0.541 98 V N -1.636 118.190 119.914 -0.147 0.000 3.234 98 V HA 0.352 4.472 4.120 -0.000 0.000 0.317 98 V C 0.008 175.949 176.094 -0.254 0.000 1.081 98 V CA -1.146 60.971 62.300 -0.305 0.000 1.037 98 V CB 0.371 31.964 31.823 -0.384 0.000 1.148 98 V HN -0.015 nan 8.190 nan 0.000 0.453 99 Y N 0.365 120.588 120.300 -0.129 0.000 2.397 99 Y HA 0.396 4.946 4.550 -0.000 0.000 0.335 99 Y C 0.829 176.788 175.900 0.099 0.000 1.213 99 Y CA 0.321 58.413 58.100 -0.013 0.000 1.391 99 Y CB 0.588 39.042 38.460 -0.010 0.000 1.293 99 Y HN 0.673 nan 8.280 nan 0.000 0.557 100 E N 3.701 124.080 120.200 0.299 0.000 2.246 100 E HA 0.317 4.667 4.350 -0.000 0.000 0.266 100 E C -1.436 175.256 176.600 0.155 0.000 0.880 100 E CA -0.667 55.850 56.400 0.195 0.000 0.762 100 E CB 1.806 31.566 29.700 0.099 0.000 1.180 100 E HN 0.483 nan 8.360 nan 0.000 0.416 101 L N 3.694 125.046 121.223 0.215 0.000 2.312 101 L HA 0.261 4.600 4.340 -0.000 0.000 0.287 101 L C -0.081 176.876 176.870 0.146 0.000 1.091 101 L CA -0.381 54.586 54.840 0.210 0.000 0.846 101 L CB -0.352 41.883 42.059 0.292 0.000 1.219 101 L HN 0.493 nan 8.230 nan 0.000 0.439 102 H N 3.206 122.247 119.070 -0.049 0.000 2.467 102 H HA 0.543 5.099 4.556 -0.000 0.000 0.326 102 H C -0.177 175.124 175.328 -0.045 0.000 1.094 102 H CA -0.648 55.324 56.048 -0.126 0.000 1.253 102 H CB 1.563 31.162 29.762 -0.271 0.000 1.439 102 H HN 0.632 nan 8.280 nan 0.000 0.479 103 A N 5.014 127.471 122.820 -0.605 0.000 2.475 103 A HA 0.017 4.337 4.320 -0.000 0.000 0.293 103 A C 1.424 178.570 177.584 -0.730 0.000 1.252 103 A CA 0.057 51.781 52.037 -0.522 0.000 0.920 103 A CB -0.470 18.306 19.000 -0.372 0.000 1.125 103 A HN 1.043 nan 8.150 nan 0.000 0.528 104 D N 2.585 122.755 120.400 -0.384 0.000 2.137 104 D HA -0.175 4.465 4.640 -0.000 0.000 0.189 104 D C 0.724 176.984 176.300 -0.067 0.000 0.998 104 D CA 1.322 55.255 54.000 -0.112 0.000 0.839 104 D CB 0.111 40.920 40.800 0.014 0.000 0.962 104 D HN 0.602 nan 8.370 nan 0.000 0.446 105 K N 0.996 121.351 120.400 -0.074 0.000 2.312 105 K HA 0.206 4.526 4.320 -0.000 0.000 0.287 105 K C -2.474 174.073 176.600 -0.088 0.000 1.062 105 K CA -1.648 54.609 56.287 -0.051 0.000 0.934 105 K CB 1.174 33.651 32.500 -0.037 0.000 1.027 105 K HN -0.049 nan 8.250 nan 0.000 0.478 106 P HA -0.027 nan 4.420 nan 0.000 0.266 106 P C 0.548 177.808 177.300 -0.067 0.000 1.195 106 P CA 0.163 63.232 63.100 -0.052 0.000 0.768 106 P CB 0.514 32.216 31.700 0.003 0.000 0.838 107 I N 1.539 122.056 120.570 -0.090 0.000 2.226 107 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 107 I C 2.278 178.361 176.117 -0.057 0.000 1.100 107 I CA 2.075 63.319 61.300 -0.094 0.000 1.374 107 I CB -0.639 37.281 38.000 -0.135 0.000 1.057 107 I HN 0.398 nan 8.210 nan 0.000 0.413 108 S N 0.571 116.247 115.700 -0.040 0.000 2.400 108 S HA -0.215 4.255 4.470 -0.000 0.000 0.232 108 S C 1.600 176.189 174.600 -0.019 0.000 1.025 108 S CA 0.893 59.079 58.200 -0.023 0.000 0.993 108 S CB -0.411 62.782 63.200 -0.011 0.000 0.808 108 S HN 0.483 nan 8.310 nan 0.000 0.478 109 Q N 0.968 120.755 119.800 -0.021 0.000 2.228 109 Q HA 0.353 4.693 4.340 -0.000 0.000 0.211 109 Q C 1.215 177.203 176.000 -0.020 0.000 0.890 109 Q CA 0.509 56.301 55.803 -0.017 0.000 0.953 109 Q CB -0.263 28.466 28.738 -0.015 0.000 1.053 109 Q HN 0.807 nan 8.270 nan 0.000 0.471 110 G N 0.215 109.000 108.800 -0.024 0.000 2.141 110 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.231 110 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.231 110 G C 0.425 175.306 174.900 -0.031 0.000 0.984 110 G CA -0.308 44.778 45.100 -0.023 0.000 0.660 110 G HN 0.597 nan 8.290 nan 0.000 0.525 111 G N -0.066 108.707 108.800 -0.046 0.000 2.365 111 G HA2 0.470 4.430 3.960 -0.000 0.000 0.249 111 G HA3 0.470 4.430 3.960 -0.000 0.000 0.249 111 G C -0.007 174.849 174.900 -0.073 0.000 1.288 111 G CA 0.382 45.443 45.100 -0.065 0.000 0.887 111 G HN 0.414 nan 8.290 nan 0.000 0.524 112 E N 1.537 121.700 120.200 -0.062 0.000 2.301 112 E HA 0.303 4.653 4.350 -0.000 0.000 0.275 112 E C 1.171 177.709 176.600 -0.104 0.000 1.030 112 E CA -0.554 55.817 56.400 -0.049 0.000 0.852 112 E CB 1.604 31.300 29.700 -0.007 0.000 1.060 112 E HN 0.078 nan 8.360 nan 0.000 0.401 113 V N 4.035 123.875 119.914 -0.123 0.000 2.244 113 V HA -0.237 3.883 4.120 -0.000 0.000 0.244 113 V C 0.757 176.629 176.094 -0.371 0.000 1.042 113 V CA 1.595 63.693 62.300 -0.337 0.000 1.006 113 V CB -0.574 31.001 31.823 -0.413 0.000 0.641 113 V HN 0.731 nan 8.190 nan 0.000 0.446 114 Y N -0.054 120.157 120.300 -0.148 0.000 2.676 114 Y HA 0.292 4.842 4.550 -0.000 0.000 0.331 114 Y C 0.557 176.376 175.900 -0.134 0.000 1.128 114 Y CA -0.839 57.117 58.100 -0.240 0.000 1.360 114 Y CB -0.496 37.866 38.460 -0.164 0.000 1.176 114 Y HN 0.200 nan 8.280 nan 0.000 0.518 115 D N 0.563 120.960 120.400 -0.004 0.000 2.522 115 D HA 0.097 4.737 4.640 -0.000 0.000 0.218 115 D C 1.075 177.385 176.300 0.017 0.000 1.149 115 D CA 0.093 54.102 54.000 0.015 0.000 0.981 115 D CB 0.180 40.976 40.800 -0.007 0.000 1.041 115 D HN 0.311 nan 8.370 nan 0.000 0.518 116 M N 0.878 120.517 119.600 0.065 0.000 2.195 116 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 116 M C 0.963 177.302 176.300 0.064 0.000 1.066 116 M CA 1.195 56.558 55.300 0.105 0.000 1.089 116 M CB 0.074 32.765 32.600 0.151 0.000 1.377 116 M HN 0.271 nan 8.290 nan 0.000 0.411 117 D N -0.165 120.260 120.400 0.041 0.000 2.264 117 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 117 D C 1.448 177.760 176.300 0.020 0.000 0.966 117 D CA 1.101 55.118 54.000 0.028 0.000 0.864 117 D CB -0.421 40.391 40.800 0.020 0.000 0.933 117 D HN 0.422 nan 8.370 nan 0.000 0.499 118 N N 0.009 118.713 118.700 0.007 0.000 2.392 118 N HA 0.005 4.745 4.740 -0.000 0.000 0.177 118 N C 0.188 175.684 175.510 -0.023 0.000 1.066 118 N CA 0.046 53.085 53.050 -0.018 0.000 0.895 118 N CB 0.334 38.792 38.487 -0.048 0.000 0.988 118 N HN 0.009 nan 8.380 nan 0.000 0.457 119 I N 1.876 122.454 120.570 0.013 0.000 2.416 119 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 119 I C 0.093 176.257 176.117 0.079 0.000 1.051 119 I CA -0.400 60.927 61.300 0.046 0.000 1.375 119 I CB 0.675 38.747 38.000 0.119 0.000 1.407 119 I HN 0.006 nan 8.210 nan 0.000 0.516 120 R N 5.388 125.952 120.500 0.106 0.000 2.740 120 R HA 0.630 4.970 4.340 -0.000 0.000 0.282 120 R C -1.180 175.207 176.300 0.145 0.000 0.969 120 R CA -0.972 55.211 56.100 0.137 0.000 0.918 120 R CB 2.026 32.428 30.300 0.170 0.000 1.175 120 R HN 0.286 nan 8.270 nan 0.000 0.464 121 V N 1.529 121.522 119.914 0.131 0.000 2.394 121 V HA 0.546 4.666 4.120 -0.000 0.000 0.282 121 V C 0.375 176.532 176.094 0.105 0.000 1.031 121 V CA -0.595 61.779 62.300 0.122 0.000 0.881 121 V CB 1.320 33.199 31.823 0.093 0.000 0.982 121 V HN 0.965 nan 8.190 nan 0.000 0.451 122 T N -0.153 114.483 114.554 0.136 0.000 2.903 122 T HA 0.586 4.936 4.350 -0.000 0.000 0.299 122 T C -0.154 174.695 174.700 0.248 0.000 1.093 122 T CA -0.662 61.523 62.100 0.141 0.000 1.002 122 T CB 1.700 70.587 68.868 0.031 0.000 1.127 122 T HN 0.787 nan 8.240 nan 0.000 0.488 123 T N -0.033 114.653 114.554 0.218 0.000 2.884 123 T HA 0.333 4.683 4.350 -0.000 0.000 0.298 123 T C -1.767 172.985 174.700 0.088 0.000 0.998 123 T CA -1.436 60.730 62.100 0.109 0.000 1.124 123 T CB 0.430 69.341 68.868 0.071 0.000 0.931 123 T HN 0.259 nan 8.240 nan 0.000 0.531 124 P HA -0.222 nan 4.420 nan 0.000 0.219 124 P C 1.512 178.847 177.300 0.057 0.000 1.158 124 P CA 1.426 64.574 63.100 0.080 0.000 0.895 124 P CB 0.091 31.805 31.700 0.023 0.000 0.792 125 K N -1.020 119.397 120.400 0.028 0.000 2.063 125 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 125 K C 2.300 178.920 176.600 0.034 0.000 1.048 125 K CA 1.275 57.574 56.287 0.020 0.000 0.928 125 K CB -0.152 32.354 32.500 0.010 0.000 0.713 125 K HN -0.190 nan 8.250 nan 0.000 0.442 126 R N 0.430 120.963 120.500 0.054 0.000 2.062 126 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 126 R C 2.083 178.427 176.300 0.072 0.000 1.136 126 R CA 2.026 58.160 56.100 0.055 0.000 0.948 126 R CB -1.125 29.210 30.300 0.059 0.000 0.845 126 R HN 0.470 nan 8.270 nan 0.000 0.430 127 H N -0.444 118.601 119.070 -0.043 0.000 2.357 127 H HA -0.149 4.407 4.556 -0.000 0.000 0.296 127 H C 1.562 176.855 175.328 -0.059 0.000 1.108 127 H CA 1.624 57.615 56.048 -0.095 0.000 1.273 127 H CB 0.219 29.949 29.762 -0.054 0.000 1.367 127 H HN 0.104 nan 8.280 nan 0.000 0.498 128 I N 1.213 121.749 120.570 -0.055 0.000 2.163 128 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 128 I C 1.946 178.061 176.117 -0.003 0.000 1.081 128 I CA 1.192 62.439 61.300 -0.088 0.000 1.353 128 I CB -1.130 36.834 38.000 -0.060 0.000 1.054 128 I HN 0.307 nan 8.210 nan 0.000 0.407 129 D N 0.895 121.302 120.400 0.012 0.000 2.144 129 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 129 D C 2.349 178.665 176.300 0.027 0.000 0.984 129 D CA 0.982 54.994 54.000 0.020 0.000 0.834 129 D CB -0.179 40.632 40.800 0.018 0.000 0.955 129 D HN 0.307 nan 8.370 nan 0.000 0.465 130 I N -0.075 120.513 120.570 0.029 0.000 2.208 130 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 130 I C 1.755 177.904 176.117 0.053 0.000 1.097 130 I CA 1.122 62.438 61.300 0.027 0.000 1.363 130 I CB -0.183 37.803 38.000 -0.023 0.000 1.051 130 I HN 0.053 nan 8.210 nan 0.000 0.413 131 H N 0.371 119.419 119.070 -0.036 0.000 2.572 131 H HA 0.091 4.647 4.556 -0.000 0.000 0.278 131 H C 1.617 176.931 175.328 -0.024 0.000 1.050 131 H CA 0.465 56.498 56.048 -0.025 0.000 1.168 131 H CB 0.086 29.800 29.762 -0.080 0.000 1.316 131 H HN 0.202 nan 8.280 nan 0.000 0.610 132 R N -2.009 118.501 120.500 0.017 0.000 3.609 132 R HA 0.251 4.591 4.340 -0.000 0.000 0.149 132 R C 1.142 177.432 176.300 -0.017 0.000 0.948 132 R CA 0.309 56.406 56.100 -0.005 0.000 1.014 132 R CB -0.048 30.262 30.300 0.016 0.000 1.404 132 R HN 0.159 nan 8.270 nan 0.000 0.493 133 G N 0.000 108.799 108.800 -0.002 0.000 5.446 133 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 133 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 133 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925