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 2d4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRFRPFTEED LDRLNRLAGK RPVSLGALRF FARTGHSFLA EEGEEPMGFA DATA SEQUENCE LAQAVWQGEA TTVLVTRIEG RSVEALRGLL RAVVKSAYDA GVYEVALHLD DATA SEQUENCE PERKELEEAL KAEGFALGPL VLAVRVLGSR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.122 176.300 -0.296 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.184 0.000 0.988 1 M CB 0.000 32.505 32.600 -0.158 0.000 1.302 2 R N 2.561 122.753 120.500 -0.513 0.000 2.837 2 R HA 0.741 5.081 4.340 0.000 0.000 0.271 2 R C -1.942 173.877 176.300 -0.802 0.000 0.993 2 R CA -0.524 55.303 56.100 -0.455 0.000 0.931 2 R CB 1.744 31.959 30.300 -0.142 0.000 1.206 2 R HN 0.618 nan 8.270 nan 0.000 0.474 3 F N 1.372 121.354 119.950 0.054 0.000 2.507 3 F HA 0.558 5.085 4.527 -0.001 0.000 0.328 3 F C 0.489 176.378 175.800 0.148 0.000 1.136 3 F CA -0.816 57.235 58.000 0.085 0.000 0.930 3 F CB 1.672 40.663 39.000 -0.015 0.000 1.166 3 F HN 0.334 nan 8.300 nan 0.000 0.436 4 R N 1.549 122.280 120.500 0.384 0.000 2.764 4 R HA 0.731 5.071 4.340 0.000 0.000 0.270 4 R C -3.450 173.055 176.300 0.343 0.000 1.014 4 R CA -2.367 53.940 56.100 0.344 0.000 0.904 4 R CB 1.500 31.906 30.300 0.177 0.000 1.236 4 R HN 0.159 nan 8.270 nan 0.000 0.466 5 P HA 0.067 nan 4.420 nan 0.000 0.269 5 P C -1.057 176.182 177.300 -0.101 0.000 1.209 5 P CA -0.134 62.829 63.100 -0.228 0.000 0.776 5 P CB 0.198 31.761 31.700 -0.229 0.000 0.876 6 F N -0.863 119.070 119.950 -0.028 0.000 2.483 6 F HA 0.830 5.358 4.527 0.000 0.000 0.329 6 F C 0.435 176.219 175.800 -0.026 0.000 1.064 6 F CA -0.903 57.090 58.000 -0.011 0.000 0.986 6 F CB 0.372 39.365 39.000 -0.011 0.000 1.218 6 F HN 0.309 nan 8.300 nan 0.000 0.484 7 T N -2.592 112.112 114.554 0.250 0.000 2.858 7 T HA 0.368 4.718 4.350 0.000 0.000 0.285 7 T C 0.439 175.228 174.700 0.148 0.000 1.052 7 T CA -0.651 61.539 62.100 0.150 0.000 1.009 7 T CB 1.473 70.381 68.868 0.067 0.000 1.241 7 T HN 0.717 nan 8.240 nan 0.000 0.542 8 E N 0.114 120.367 120.200 0.089 0.000 2.204 8 E HA -0.143 4.207 4.350 0.000 0.000 0.195 8 E C 1.616 178.236 176.600 0.032 0.000 0.990 8 E CA 1.151 57.585 56.400 0.057 0.000 0.821 8 E CB -0.094 29.629 29.700 0.039 0.000 0.750 8 E HN 0.644 nan 8.360 nan 0.000 0.477 9 E N 0.691 120.912 120.200 0.036 0.000 2.333 9 E HA -0.130 4.220 4.350 0.000 0.000 0.198 9 E C 0.873 177.482 176.600 0.016 0.000 1.007 9 E CA 0.748 57.161 56.400 0.023 0.000 0.845 9 E CB 0.084 29.799 29.700 0.025 0.000 0.766 9 E HN 0.187 nan 8.360 nan 0.000 0.507 10 D N -0.435 119.980 120.400 0.024 0.000 2.328 10 D HA -0.008 4.632 4.640 0.000 0.000 0.221 10 D C 1.544 177.797 176.300 -0.079 0.000 1.072 10 D CA -0.055 53.943 54.000 -0.004 0.000 0.850 10 D CB 0.247 41.075 40.800 0.047 0.000 0.922 10 D HN 0.117 nan 8.370 nan 0.000 0.516 11 L N 1.443 122.623 121.223 -0.072 0.000 2.013 11 L HA -0.211 4.129 4.340 0.000 0.000 0.212 11 L C 1.420 178.224 176.870 -0.109 0.000 1.073 11 L CA 1.959 56.732 54.840 -0.112 0.000 0.753 11 L CB -0.352 41.667 42.059 -0.066 0.000 0.890 11 L HN -0.157 nan 8.230 nan 0.000 0.432 12 D N -0.691 119.670 120.400 -0.064 0.000 2.123 12 D HA -0.180 4.460 4.640 0.000 0.000 0.196 12 D C 2.337 178.607 176.300 -0.049 0.000 0.992 12 D CA 1.283 55.254 54.000 -0.049 0.000 0.833 12 D CB -0.148 40.636 40.800 -0.027 0.000 0.954 12 D HN 0.382 nan 8.370 nan 0.000 0.455 13 R N 0.124 120.595 120.500 -0.049 0.000 2.083 13 R HA -0.050 4.290 4.340 0.000 0.000 0.237 13 R C 2.577 178.846 176.300 -0.052 0.000 1.137 13 R CA 0.680 56.761 56.100 -0.032 0.000 0.951 13 R CB -0.401 29.889 30.300 -0.017 0.000 0.851 13 R HN 0.231 nan 8.270 nan 0.000 0.434 14 L N 0.749 121.873 121.223 -0.165 0.000 2.046 14 L HA -0.207 4.134 4.340 0.000 0.000 0.208 14 L C 2.000 178.765 176.870 -0.175 0.000 1.077 14 L CA 1.183 55.829 54.840 -0.323 0.000 0.747 14 L CB -0.521 41.128 42.059 -0.684 0.000 0.896 14 L HN 0.285 nan 8.230 nan 0.000 0.432 15 N N 0.032 118.653 118.700 -0.131 0.000 2.396 15 N HA -0.102 4.638 4.740 0.000 0.000 0.180 15 N C 1.878 177.391 175.510 0.005 0.000 1.028 15 N CA 0.715 53.731 53.050 -0.057 0.000 0.893 15 N CB -0.025 38.424 38.487 -0.063 0.000 0.967 15 N HN 0.317 nan 8.380 nan 0.000 0.440 16 R N 0.459 120.963 120.500 0.007 0.000 2.152 16 R HA 0.032 4.372 4.340 0.000 0.000 0.232 16 R C 1.618 177.953 176.300 0.059 0.000 1.117 16 R CA 0.725 56.840 56.100 0.026 0.000 0.981 16 R CB -0.006 30.305 30.300 0.018 0.000 0.870 16 R HN 0.190 nan 8.270 nan 0.000 0.451 17 L N -1.018 120.275 121.223 0.117 0.000 2.585 17 L HA 0.184 4.524 4.340 0.000 0.000 0.226 17 L C 1.769 178.769 176.870 0.216 0.000 1.113 17 L CA -0.032 54.911 54.840 0.172 0.000 0.876 17 L CB 0.321 42.553 42.059 0.287 0.000 1.072 17 L HN 0.086 nan 8.230 nan 0.000 0.468 18 A N -0.200 122.751 122.820 0.218 0.000 2.275 18 A HA 0.451 4.771 4.320 0.000 0.000 0.212 18 A C 1.643 179.288 177.584 0.103 0.000 1.201 18 A CA 0.574 52.746 52.037 0.225 0.000 0.843 18 A CB -0.386 18.708 19.000 0.156 0.000 0.873 18 A HN 0.411 nan 8.150 nan 0.000 0.492 19 G N 0.699 109.538 108.800 0.064 0.000 2.622 19 G HA2 -0.389 3.571 3.960 0.000 0.000 0.307 19 G HA3 -0.389 3.571 3.960 0.000 0.000 0.307 19 G C 0.700 175.618 174.900 0.030 0.000 1.226 19 G CA 0.814 45.936 45.100 0.036 0.000 0.997 19 G HN 0.473 nan 8.290 nan 0.000 0.551 20 K N 0.928 121.343 120.400 0.025 0.000 2.437 20 K HA 0.236 4.556 4.320 0.000 0.000 0.198 20 K C 0.707 177.322 176.600 0.024 0.000 1.024 20 K CA 0.130 56.429 56.287 0.020 0.000 1.148 20 K CB 0.402 32.911 32.500 0.014 0.000 0.860 20 K HN 0.305 nan 8.250 nan 0.000 0.515 21 R N 1.801 122.322 120.500 0.035 0.000 2.443 21 R HA 0.202 4.542 4.340 0.000 0.000 0.287 21 R C -2.676 173.652 176.300 0.047 0.000 1.425 21 R CA -1.696 54.429 56.100 0.041 0.000 1.300 21 R CB 1.004 31.332 30.300 0.048 0.000 1.129 21 R HN -0.009 nan 8.270 nan 0.000 0.577 22 P HA 0.057 nan 4.420 nan 0.000 0.272 22 P C -0.266 177.031 177.300 -0.006 0.000 1.223 22 P CA -0.295 62.808 63.100 0.006 0.000 0.784 22 P CB 1.011 32.709 31.700 -0.002 0.000 0.923 23 V N 2.006 121.886 119.914 -0.057 0.000 2.383 23 V HA 0.210 4.330 4.120 0.000 0.000 0.275 23 V C 1.037 177.094 176.094 -0.062 0.000 1.036 23 V CA -0.323 61.925 62.300 -0.087 0.000 0.889 23 V CB 0.710 32.373 31.823 -0.265 0.000 0.985 23 V HN 0.742 nan 8.190 nan 0.000 0.459 24 S N 4.743 120.434 115.700 -0.015 0.000 2.614 24 S HA 0.306 4.776 4.470 0.000 0.000 0.265 24 S C 0.932 175.530 174.600 -0.003 0.000 1.303 24 S CA -0.503 57.692 58.200 -0.007 0.000 1.000 24 S CB 1.106 64.311 63.200 0.008 0.000 0.935 24 S HN 0.547 nan 8.310 nan 0.000 0.551 25 L N 2.290 123.512 121.223 -0.001 0.000 2.079 25 L HA 0.115 4.455 4.340 0.000 0.000 0.210 25 L C 2.343 179.238 176.870 0.042 0.000 1.081 25 L CA 2.450 57.298 54.840 0.013 0.000 0.752 25 L CB -1.548 40.516 42.059 0.009 0.000 0.896 25 L HN 0.991 nan 8.230 nan 0.000 0.433 26 G N -1.217 107.605 108.800 0.037 0.000 2.418 26 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 26 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 26 G C 1.599 176.551 174.900 0.087 0.000 1.158 26 G CA 0.835 45.963 45.100 0.046 0.000 0.771 26 G HN 0.633 nan 8.290 nan 0.000 0.545 27 A N 0.513 123.393 122.820 0.101 0.000 1.898 27 A HA 0.093 4.414 4.320 0.000 0.000 0.216 27 A C 2.384 180.180 177.584 0.354 0.000 1.181 27 A CA 1.464 53.632 52.037 0.218 0.000 0.620 27 A CB -0.486 18.652 19.000 0.230 0.000 0.819 27 A HN 0.430 nan 8.150 nan 0.000 0.442 28 L N -0.689 120.657 121.223 0.205 0.000 2.012 28 L HA -0.234 4.106 4.340 0.000 0.000 0.210 28 L C 2.725 179.791 176.870 0.327 0.000 1.073 28 L CA 1.841 56.814 54.840 0.220 0.000 0.748 28 L CB -0.297 41.783 42.059 0.035 0.000 0.891 28 L HN 0.353 nan 8.230 nan 0.000 0.431 29 R N -1.080 119.540 120.500 0.201 0.000 2.081 29 R HA -0.219 4.121 4.340 0.000 0.000 0.235 29 R C 2.226 178.602 176.300 0.127 0.000 1.131 29 R CA 2.059 58.245 56.100 0.144 0.000 0.960 29 R CB -0.619 29.738 30.300 0.095 0.000 0.856 29 R HN 0.408 nan 8.270 nan 0.000 0.436 30 F N 0.437 120.370 119.950 -0.028 0.000 2.075 30 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 30 F C 1.658 177.348 175.800 -0.183 0.000 1.113 30 F CA 1.494 59.395 58.000 -0.164 0.000 1.218 30 F CB -0.188 38.622 39.000 -0.316 0.000 0.984 30 F HN -0.130 nan 8.300 nan 0.000 0.472 31 F N 0.571 120.634 119.950 0.188 0.000 2.234 31 F HA -0.013 4.515 4.527 0.001 0.000 0.299 31 F C 2.538 178.270 175.800 -0.114 0.000 1.087 31 F CA 0.961 59.013 58.000 0.086 0.000 1.340 31 F CB -1.372 37.846 39.000 0.363 0.000 1.031 31 F HN 0.075 nan 8.300 nan 0.000 0.500 32 A N 0.060 122.924 122.820 0.074 0.000 1.972 32 A HA -0.178 4.142 4.320 0.000 0.000 0.219 32 A C 2.278 179.706 177.584 -0.261 0.000 1.169 32 A CA 1.385 53.276 52.037 -0.245 0.000 0.635 32 A CB -0.580 18.375 19.000 -0.076 0.000 0.810 32 A HN 0.313 nan 8.150 nan 0.000 0.446 33 R N -0.612 119.750 120.500 -0.231 0.000 2.236 33 R HA -0.048 4.292 4.340 0.000 0.000 0.208 33 R C 2.234 178.353 176.300 -0.303 0.000 1.036 33 R CA 1.337 57.286 56.100 -0.252 0.000 1.001 33 R CB -0.351 29.802 30.300 -0.245 0.000 0.896 33 R HN 0.780 nan 8.270 nan 0.000 0.464 34 T N -2.981 111.369 114.554 -0.340 0.000 2.867 34 T HA -0.019 4.331 4.350 0.000 0.000 0.268 34 T C 1.646 176.146 174.700 -0.332 0.000 1.057 34 T CA 1.034 62.972 62.100 -0.269 0.000 1.136 34 T CB -0.105 68.704 68.868 -0.098 0.000 0.874 34 T HN 0.367 nan 8.240 nan 0.000 0.466 35 G N 1.042 109.609 108.800 -0.389 0.000 2.162 35 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 35 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 35 G C 0.541 175.094 174.900 -0.578 0.000 0.976 35 G CA 0.524 45.335 45.100 -0.483 0.000 0.655 35 G HN 0.678 nan 8.290 nan 0.000 0.533 36 H N -0.438 118.545 119.070 -0.145 0.000 3.058 36 H HA 0.351 4.907 4.556 -0.000 0.000 0.266 36 H C 0.549 175.857 175.328 -0.034 0.000 1.135 36 H CA 0.628 56.696 56.048 0.033 0.000 1.174 36 H CB 0.868 30.694 29.762 0.108 0.000 1.581 36 H HN 0.334 nan 8.280 nan 0.000 0.553 37 S N 0.743 116.214 115.700 -0.381 0.000 2.501 37 S HA 0.612 5.082 4.470 0.000 0.000 0.301 37 S C -0.722 173.370 174.600 -0.847 0.000 1.096 37 S CA -0.472 57.575 58.200 -0.254 0.000 1.063 37 S CB 1.448 64.656 63.200 0.012 0.000 1.042 37 S HN 0.049 nan 8.310 nan 0.000 0.494 38 F N 1.086 121.178 119.950 0.238 0.000 2.626 38 F HA 0.629 5.156 4.527 0.000 0.000 0.311 38 F C -0.721 175.386 175.800 0.511 0.000 1.088 38 F CA -1.038 57.123 58.000 0.268 0.000 0.949 38 F CB 1.325 40.460 39.000 0.225 0.000 1.322 38 F HN 0.359 nan 8.300 nan 0.000 0.461 39 L N 2.058 123.665 121.223 0.639 0.000 2.346 39 L HA 0.916 5.257 4.340 0.000 0.000 0.276 39 L C -0.780 176.291 176.870 0.336 0.000 1.006 39 L CA -0.497 54.629 54.840 0.476 0.000 0.817 39 L CB 1.434 43.727 42.059 0.389 0.000 1.272 39 L HN 0.696 nan 8.230 nan 0.000 0.421 40 A N 4.185 127.144 122.820 0.232 0.000 2.305 40 A HA 0.796 5.116 4.320 0.000 0.000 0.322 40 A C -0.674 176.860 177.584 -0.084 0.000 1.187 40 A CA -0.414 51.601 52.037 -0.037 0.000 0.825 40 A CB 0.598 19.643 19.000 0.074 0.000 1.164 40 A HN 0.785 nan 8.150 nan 0.000 0.498 41 E N 0.442 120.511 120.200 -0.218 0.000 2.331 41 E HA 0.375 4.725 4.350 0.000 0.000 0.275 41 E C -1.617 174.887 176.600 -0.160 0.000 0.895 41 E CA -0.556 55.770 56.400 -0.123 0.000 0.753 41 E CB 2.261 31.913 29.700 -0.080 0.000 1.216 41 E HN 0.620 nan 8.360 nan 0.000 0.434 42 E N 1.678 121.822 120.200 -0.093 0.000 2.101 42 E HA 0.430 4.780 4.350 0.000 0.000 0.260 42 E C 0.361 176.933 176.600 -0.046 0.000 0.897 42 E CA 0.562 56.917 56.400 -0.074 0.000 0.744 42 E CB 0.721 30.391 29.700 -0.049 0.000 1.140 42 E HN 0.743 nan 8.360 nan 0.000 0.419 43 G N 4.537 113.311 108.800 -0.044 0.000 2.565 43 G HA2 -0.382 3.578 3.960 0.000 0.000 0.295 43 G HA3 -0.382 3.578 3.960 0.000 0.000 0.295 43 G C 0.633 175.517 174.900 -0.025 0.000 1.165 43 G CA 0.456 45.539 45.100 -0.027 0.000 0.977 43 G HN 0.560 nan 8.290 nan 0.000 0.546 44 E N 0.726 120.917 120.200 -0.016 0.000 2.624 44 E HA 0.320 4.670 4.350 0.000 0.000 0.210 44 E C 0.068 176.664 176.600 -0.006 0.000 0.997 44 E CA -0.023 56.371 56.400 -0.009 0.000 0.999 44 E CB 0.625 30.324 29.700 -0.003 0.000 1.040 44 E HN 0.369 nan 8.360 nan 0.000 0.469 45 E N 2.369 122.562 120.200 -0.010 0.000 2.265 45 E HA 0.081 4.431 4.350 0.000 0.000 0.272 45 E C -2.484 174.113 176.600 -0.005 0.000 1.067 45 E CA -2.521 53.876 56.400 -0.006 0.000 0.900 45 E CB 0.579 30.274 29.700 -0.008 0.000 1.017 45 E HN -0.120 nan 8.360 nan 0.000 0.431 46 P HA 0.012 nan 4.420 nan 0.000 0.268 46 P C -0.181 177.134 177.300 0.025 0.000 1.205 46 P CA 0.073 63.188 63.100 0.025 0.000 0.771 46 P CB 0.677 32.402 31.700 0.041 0.000 0.858 47 M N 0.777 120.393 119.600 0.028 0.000 2.249 47 M HA 0.340 4.820 4.480 0.000 0.000 0.318 47 M C 0.690 177.017 176.300 0.044 0.000 0.930 47 M CA 0.433 55.746 55.300 0.022 0.000 1.080 47 M CB 0.604 33.199 32.600 -0.009 0.000 1.797 47 M HN 0.571 nan 8.290 nan 0.000 0.619 48 G N 1.196 110.049 108.800 0.088 0.000 2.328 48 G HA2 0.477 4.437 3.960 0.000 0.000 0.295 48 G HA3 0.477 4.437 3.960 0.000 0.000 0.295 48 G C -2.046 172.979 174.900 0.209 0.000 1.413 48 G CA -0.749 44.391 45.100 0.067 0.000 0.817 48 G HN 0.173 nan 8.290 nan 0.000 0.546 49 F N -1.709 118.290 119.950 0.081 0.000 2.668 49 F HA 0.924 5.451 4.527 0.001 0.000 0.309 49 F C -0.491 175.375 175.800 0.110 0.000 1.117 49 F CA -1.275 56.798 58.000 0.121 0.000 0.951 49 F CB 1.575 40.583 39.000 0.013 0.000 1.323 49 F HN 1.288 nan 8.300 nan 0.000 0.451 50 A N 2.905 125.979 122.820 0.424 0.000 2.359 50 A HA 0.773 5.093 4.320 0.000 0.000 0.303 50 A C -1.690 176.081 177.584 0.312 0.000 1.066 50 A CA -0.752 51.442 52.037 0.263 0.000 0.730 50 A CB 1.125 20.266 19.000 0.235 0.000 1.211 50 A HN 0.843 nan 8.150 nan 0.000 0.439 51 L N 2.379 123.656 121.223 0.090 0.000 2.265 51 L HA 0.722 5.062 4.340 0.000 0.000 0.289 51 L C 0.332 177.096 176.870 -0.178 0.000 1.033 51 L CA -0.240 54.412 54.840 -0.314 0.000 0.814 51 L CB 1.330 42.788 42.059 -1.002 0.000 1.203 51 L HN 0.832 nan 8.230 nan 0.000 0.423 52 A N 4.357 127.258 122.820 0.135 0.000 2.556 52 A HA 0.856 5.177 4.320 0.000 0.000 0.294 52 A C -1.234 176.606 177.584 0.427 0.000 1.091 52 A CA -0.519 51.676 52.037 0.265 0.000 0.704 52 A CB 2.304 21.433 19.000 0.214 0.000 1.300 52 A HN 0.702 nan 8.150 nan 0.000 0.406 53 Q N 0.257 120.244 119.800 0.310 0.000 2.472 53 Q HA 0.727 5.067 4.340 0.000 0.000 0.281 53 Q C -0.839 175.233 176.000 0.120 0.000 0.997 53 Q CA -0.783 55.182 55.803 0.269 0.000 0.828 53 Q CB 1.872 30.812 28.738 0.337 0.000 1.443 53 Q HN 1.542 nan 8.270 nan 0.000 0.390 54 A N 1.422 124.314 122.820 0.121 0.000 2.366 54 A HA 0.595 4.915 4.320 0.000 0.000 0.272 54 A C -0.509 177.152 177.584 0.129 0.000 1.135 54 A CA -0.465 51.617 52.037 0.074 0.000 0.804 54 A CB 0.744 19.818 19.000 0.123 0.000 1.064 54 A HN 0.449 nan 8.150 nan 0.000 0.499 55 V N 3.107 123.098 119.914 0.128 0.000 2.443 55 V HA 0.210 4.330 4.120 0.000 0.000 0.293 55 V C -0.656 175.562 176.094 0.206 0.000 1.021 55 V CA -0.539 61.856 62.300 0.160 0.000 0.848 55 V CB 1.197 33.092 31.823 0.121 0.000 0.998 55 V HN 0.961 nan 8.190 nan 0.000 0.424 56 W N 4.423 125.744 121.300 0.035 0.000 2.253 56 W HA 0.273 4.932 4.660 -0.000 0.000 0.322 56 W C 1.085 177.614 176.519 0.017 0.000 1.342 56 W CA -0.086 57.273 57.345 0.024 0.000 1.218 56 W CB 1.056 30.529 29.460 0.023 0.000 1.205 56 W HN 0.584 nan 8.180 nan 0.000 0.551 57 Q N 3.922 123.487 119.800 -0.393 0.000 2.360 57 Q HA 0.184 4.524 4.340 0.000 0.000 0.202 57 Q C 1.498 177.031 176.000 -0.777 0.000 0.915 57 Q CA 0.897 56.439 55.803 -0.434 0.000 0.943 57 Q CB 0.622 29.186 28.738 -0.290 0.000 1.064 57 Q HN 1.006 nan 8.270 nan 0.000 0.511 58 G N 0.825 108.582 108.800 -1.738 0.000 2.218 58 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 58 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 58 G C 0.650 174.834 174.900 -1.194 0.000 0.994 58 G CA 0.463 44.501 45.100 -1.769 0.000 0.637 58 G HN 0.375 nan 8.290 nan 0.000 0.505 59 E N -1.201 118.488 120.200 -0.851 0.000 3.269 59 E HA 0.508 4.858 4.350 0.000 0.000 0.272 59 E C 1.246 177.837 176.600 -0.014 0.000 1.191 59 E CA 0.665 56.964 56.400 -0.169 0.000 1.940 59 E CB -0.483 29.130 29.700 -0.145 0.000 2.232 59 E HN 0.990 nan 8.360 nan 0.000 0.979 60 A N 0.874 123.592 122.820 -0.170 0.000 2.257 60 A HA 0.631 4.951 4.320 0.000 0.000 0.289 60 A C -0.151 177.434 177.584 0.002 0.000 1.095 60 A CA 0.069 52.071 52.037 -0.058 0.000 0.836 60 A CB 1.152 20.028 19.000 -0.207 0.000 1.111 60 A HN 0.191 nan 8.150 nan 0.000 0.497 61 T N 0.739 115.369 114.554 0.128 0.000 2.863 61 T HA 0.602 4.952 4.350 0.000 0.000 0.285 61 T C -0.412 174.353 174.700 0.109 0.000 1.009 61 T CA -0.176 62.022 62.100 0.163 0.000 0.989 61 T CB 1.507 70.510 68.868 0.226 0.000 1.004 61 T HN 0.616 nan 8.240 nan 0.000 0.455 62 T N 1.945 116.546 114.554 0.079 0.000 2.855 62 T HA 0.511 4.861 4.350 0.000 0.000 0.281 62 T C -0.313 174.391 174.700 0.006 0.000 1.007 62 T CA -0.487 61.642 62.100 0.049 0.000 1.009 62 T CB 1.364 70.263 68.868 0.053 0.000 0.983 62 T HN 0.311 nan 8.240 nan 0.000 0.455 63 V N 4.151 124.033 119.914 -0.053 0.000 2.364 63 V HA 0.349 4.469 4.120 0.000 0.000 0.272 63 V C -0.297 175.785 176.094 -0.021 0.000 1.036 63 V CA -0.656 61.578 62.300 -0.110 0.000 0.880 63 V CB 1.030 32.686 31.823 -0.278 0.000 0.991 63 V HN 0.606 nan 8.190 nan 0.000 0.460 64 L N 7.201 128.433 121.223 0.014 0.000 2.275 64 L HA 0.500 4.840 4.340 0.000 0.000 0.288 64 L C -0.066 176.825 176.870 0.035 0.000 1.046 64 L CA 0.185 55.031 54.840 0.009 0.000 0.805 64 L CB 1.672 43.734 42.059 0.005 0.000 1.193 64 L HN 0.425 nan 8.230 nan 0.000 0.426 65 V N 5.910 125.823 119.914 -0.002 0.000 2.356 65 V HA 0.130 4.250 4.120 0.000 0.000 0.258 65 V C 1.256 177.323 176.094 -0.045 0.000 1.065 65 V CA 0.044 62.344 62.300 -0.000 0.000 0.935 65 V CB 0.165 31.975 31.823 -0.022 0.000 1.061 65 V HN 0.993 nan 8.190 nan 0.000 0.484 66 T N 3.987 118.539 114.554 -0.003 0.000 2.821 66 T HA -0.044 4.306 4.350 0.000 0.000 0.267 66 T C 0.904 175.587 174.700 -0.029 0.000 1.046 66 T CA 1.254 63.358 62.100 0.007 0.000 1.139 66 T CB 0.035 68.974 68.868 0.119 0.000 0.871 66 T HN 0.581 nan 8.240 nan 0.000 0.454 67 R N -0.311 120.148 120.500 -0.068 0.000 2.566 67 R HA 0.653 4.993 4.340 0.000 0.000 0.271 67 R C -2.243 173.994 176.300 -0.105 0.000 1.071 67 R CA -0.604 55.459 56.100 -0.063 0.000 0.915 67 R CB 1.558 31.857 30.300 -0.002 0.000 1.228 67 R HN 0.219 nan 8.270 nan 0.000 0.449 68 I N 2.565 123.029 120.570 -0.176 0.000 2.619 68 I HA 0.456 4.626 4.170 0.000 0.000 0.292 68 I C -1.319 174.572 176.117 -0.376 0.000 1.100 68 I CA -0.526 60.618 61.300 -0.261 0.000 1.043 68 I CB 1.985 39.889 38.000 -0.161 0.000 1.239 68 I HN 0.645 nan 8.210 nan 0.000 0.420 69 E N 5.034 124.875 120.200 -0.599 0.000 2.317 69 E HA 0.776 5.126 4.350 0.000 0.000 0.270 69 E C -0.893 175.511 176.600 -0.327 0.000 0.885 69 E CA -0.810 55.281 56.400 -0.516 0.000 0.760 69 E CB 2.385 31.617 29.700 -0.780 0.000 1.227 69 E HN 0.836 nan 8.360 nan 0.000 0.434 70 G N 0.794 109.488 108.800 -0.176 0.000 2.702 70 G HA2 0.245 4.205 3.960 0.000 0.000 0.296 70 G HA3 0.245 4.205 3.960 0.000 0.000 0.296 70 G C -0.109 174.764 174.900 -0.046 0.000 1.463 70 G CA -0.643 44.409 45.100 -0.081 0.000 0.890 70 G HN 0.291 nan 8.290 nan 0.000 0.534 71 R N -0.397 120.093 120.500 -0.016 0.000 2.297 71 R HA 0.208 4.548 4.340 0.000 0.000 0.197 71 R C 0.772 177.070 176.300 -0.003 0.000 0.943 71 R CA 0.968 57.063 56.100 -0.009 0.000 1.038 71 R CB 0.284 30.584 30.300 0.000 0.000 0.957 71 R HN 0.661 nan 8.270 nan 0.000 0.484 72 S N -2.572 113.131 115.700 0.004 0.000 2.588 72 S HA 0.160 4.630 4.470 0.000 0.000 0.269 72 S C 0.822 175.429 174.600 0.010 0.000 1.157 72 S CA -0.961 57.245 58.200 0.009 0.000 0.824 72 S CB 1.641 64.853 63.200 0.020 0.000 1.126 72 S HN -0.209 nan 8.310 nan 0.000 0.464 73 V N 1.525 121.443 119.914 0.006 0.000 2.324 73 V HA -0.193 3.927 4.120 0.000 0.000 0.250 73 V C 2.764 178.870 176.094 0.021 0.000 1.060 73 V CA 2.582 64.883 62.300 0.002 0.000 1.042 73 V CB -1.075 30.748 31.823 -0.001 0.000 0.650 73 V HN 1.045 nan 8.190 nan 0.000 0.450 74 E N 0.168 120.393 120.200 0.042 0.000 2.058 74 E HA -0.271 4.079 4.350 0.000 0.000 0.194 74 E C 2.244 178.934 176.600 0.150 0.000 0.997 74 E CA 1.585 58.033 56.400 0.080 0.000 0.801 74 E CB -0.241 29.510 29.700 0.085 0.000 0.746 74 E HN 0.575 nan 8.360 nan 0.000 0.450 75 A N 1.008 123.918 122.820 0.150 0.000 1.877 75 A HA -0.154 4.166 4.320 0.000 0.000 0.216 75 A C 2.243 179.937 177.584 0.184 0.000 1.186 75 A CA 1.276 53.458 52.037 0.241 0.000 0.620 75 A CB -0.687 18.391 19.000 0.130 0.000 0.822 75 A HN 0.314 nan 8.150 nan 0.000 0.443 76 L N -1.152 120.105 121.223 0.057 0.000 2.046 76 L HA -0.192 4.148 4.340 0.000 0.000 0.208 76 L C 2.896 179.731 176.870 -0.058 0.000 1.077 76 L CA 1.498 56.329 54.840 -0.015 0.000 0.747 76 L CB -0.489 41.540 42.059 -0.049 0.000 0.896 76 L HN 0.351 nan 8.230 nan 0.000 0.432 77 R N -0.182 120.286 120.500 -0.053 0.000 2.091 77 R HA -0.129 4.211 4.340 0.000 0.000 0.238 77 R C 2.349 178.518 176.300 -0.218 0.000 1.136 77 R CA 1.409 57.452 56.100 -0.095 0.000 0.959 77 R CB -0.743 29.524 30.300 -0.055 0.000 0.856 77 R HN 0.447 nan 8.270 nan 0.000 0.437 78 G N 0.829 109.415 108.800 -0.356 0.000 2.408 78 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 78 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 78 G C 1.448 175.708 174.900 -1.068 0.000 1.150 78 G CA 0.281 44.725 45.100 -1.094 0.000 0.776 78 G HN 0.111 nan 8.290 nan 0.000 0.542 79 L N -0.096 120.864 121.223 -0.438 0.000 2.046 79 L HA -0.015 4.325 4.340 0.000 0.000 0.208 79 L C 2.887 179.668 176.870 -0.149 0.000 1.077 79 L CA 0.633 55.394 54.840 -0.131 0.000 0.747 79 L CB -0.389 41.722 42.059 0.087 0.000 0.896 79 L HN 0.174 nan 8.230 nan 0.000 0.432 80 L N -0.799 120.340 121.223 -0.139 0.000 2.046 80 L HA -0.212 4.128 4.340 0.000 0.000 0.208 80 L C 2.850 179.693 176.870 -0.046 0.000 1.077 80 L CA 1.262 56.061 54.840 -0.068 0.000 0.747 80 L CB -0.511 41.497 42.059 -0.084 0.000 0.896 80 L HN 0.199 nan 8.230 nan 0.000 0.432 81 R N -0.218 120.189 120.500 -0.156 0.000 2.096 81 R HA -0.134 4.206 4.340 0.000 0.000 0.235 81 R C 2.406 178.579 176.300 -0.211 0.000 1.127 81 R CA 1.337 57.345 56.100 -0.153 0.000 0.968 81 R CB -0.423 29.741 30.300 -0.226 0.000 0.861 81 R HN 0.372 nan 8.270 nan 0.000 0.440 82 A N 0.558 123.140 122.820 -0.397 0.000 1.898 82 A HA -0.085 4.235 4.320 0.000 0.000 0.216 82 A C 2.336 179.645 177.584 -0.458 0.000 1.181 82 A CA 1.138 52.781 52.037 -0.657 0.000 0.620 82 A CB -0.423 17.864 19.000 -1.188 0.000 0.819 82 A HN 0.100 nan 8.150 nan 0.000 0.442 83 V N -0.353 119.473 119.914 -0.145 0.000 2.295 83 V HA -0.236 3.884 4.120 0.000 0.000 0.246 83 V C 2.578 178.759 176.094 0.144 0.000 1.049 83 V CA 2.026 64.436 62.300 0.183 0.000 1.024 83 V CB -0.831 31.117 31.823 0.207 0.000 0.648 83 V HN 0.363 nan 8.190 nan 0.000 0.447 84 V N -0.036 119.926 119.914 0.079 0.000 2.295 84 V HA -0.325 3.795 4.120 0.000 0.000 0.246 84 V C 2.453 178.620 176.094 0.121 0.000 1.049 84 V CA 2.499 64.829 62.300 0.049 0.000 1.024 84 V CB -0.688 31.165 31.823 0.050 0.000 0.648 84 V HN 0.572 nan 8.190 nan 0.000 0.447 85 K N 0.654 121.132 120.400 0.130 0.000 2.044 85 K HA -0.243 4.077 4.320 0.000 0.000 0.210 85 K C 2.393 179.112 176.600 0.198 0.000 1.049 85 K CA 2.064 58.454 56.287 0.170 0.000 0.927 85 K CB -0.312 32.211 32.500 0.039 0.000 0.713 85 K HN 0.622 nan 8.250 nan 0.000 0.443 86 S N -0.038 115.791 115.700 0.214 0.000 2.399 86 S HA -0.097 4.373 4.470 0.000 0.000 0.231 86 S C 2.094 176.910 174.600 0.359 0.000 1.022 86 S CA 0.935 59.322 58.200 0.312 0.000 0.983 86 S CB -0.226 63.266 63.200 0.487 0.000 0.803 86 S HN 0.411 nan 8.310 nan 0.000 0.480 87 A N 0.590 123.562 122.820 0.254 0.000 1.872 87 A HA 0.132 4.452 4.320 0.000 0.000 0.214 87 A C 2.005 179.640 177.584 0.084 0.000 1.187 87 A CA 1.113 53.214 52.037 0.106 0.000 0.614 87 A CB -1.200 17.753 19.000 -0.079 0.000 0.826 87 A HN 0.523 nan 8.150 nan 0.000 0.442 88 Y N 1.026 121.360 120.300 0.056 0.000 2.114 88 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 88 Y C 2.193 178.122 175.900 0.050 0.000 1.165 88 Y CA 1.919 60.036 58.100 0.029 0.000 1.148 88 Y CB -0.353 38.109 38.460 0.003 0.000 0.972 88 Y HN 0.338 nan 8.280 nan 0.000 0.504 89 D N -0.864 119.681 120.400 0.242 0.000 2.178 89 D HA -0.095 4.545 4.640 0.000 0.000 0.201 89 D C 1.899 178.280 176.300 0.135 0.000 0.980 89 D CA 1.293 55.386 54.000 0.155 0.000 0.842 89 D CB -0.367 40.507 40.800 0.123 0.000 0.948 89 D HN 0.321 nan 8.370 nan 0.000 0.472 90 A N -0.283 122.636 122.820 0.165 0.000 2.278 90 A HA 0.426 4.746 4.320 0.000 0.000 0.212 90 A C 1.660 179.323 177.584 0.131 0.000 1.213 90 A CA 0.774 52.902 52.037 0.152 0.000 0.840 90 A CB -0.319 18.822 19.000 0.235 0.000 0.866 90 A HN 0.194 nan 8.150 nan 0.000 0.489 91 G N -0.735 108.142 108.800 0.128 0.000 2.225 91 G HA2 -0.202 3.759 3.960 0.000 0.000 0.267 91 G HA3 -0.202 3.759 3.960 0.000 0.000 0.267 91 G C 0.198 175.163 174.900 0.108 0.000 1.024 91 G CA 0.334 45.504 45.100 0.117 0.000 0.784 91 G HN 0.694 nan 8.290 nan 0.000 0.507 92 V N -0.098 119.863 119.914 0.078 0.000 2.614 92 V HA 0.252 4.372 4.120 0.000 0.000 0.291 92 V C 1.441 177.546 176.094 0.019 0.000 1.049 92 V CA 0.293 62.626 62.300 0.056 0.000 1.038 92 V CB 1.223 33.044 31.823 -0.004 0.000 0.980 92 V HN 0.370 nan 8.190 nan 0.000 0.481 93 Y N 3.726 123.995 120.300 -0.052 0.000 2.220 93 Y HA 0.004 4.555 4.550 0.000 0.000 0.291 93 Y C 1.106 176.933 175.900 -0.122 0.000 1.129 93 Y CA 1.508 59.566 58.100 -0.070 0.000 1.161 93 Y CB 0.493 38.928 38.460 -0.041 0.000 0.997 93 Y HN 0.785 nan 8.280 nan 0.000 0.522 94 E N -1.473 118.692 120.200 -0.057 0.000 2.430 94 E HA 0.553 4.903 4.350 0.000 0.000 0.279 94 E C -1.932 174.607 176.600 -0.102 0.000 1.003 94 E CA -1.076 55.228 56.400 -0.160 0.000 0.801 94 E CB 2.015 31.684 29.700 -0.052 0.000 1.313 94 E HN -0.179 nan 8.360 nan 0.000 0.459 95 V N 0.309 120.148 119.914 -0.125 0.000 2.540 95 V HA 0.825 4.945 4.120 0.000 0.000 0.302 95 V C -0.527 175.641 176.094 0.124 0.000 1.035 95 V CA -0.276 62.022 62.300 -0.002 0.000 0.873 95 V CB 1.198 33.045 31.823 0.041 0.000 0.992 95 V HN 0.894 nan 8.190 nan 0.000 0.428 96 A N 4.558 127.457 122.820 0.131 0.000 2.454 96 A HA 1.009 5.329 4.320 0.000 0.000 0.302 96 A C -1.425 176.188 177.584 0.050 0.000 1.079 96 A CA -0.647 51.470 52.037 0.132 0.000 0.731 96 A CB 1.974 21.022 19.000 0.079 0.000 1.299 96 A HN 0.945 nan 8.150 nan 0.000 0.413 97 L N 0.790 122.029 121.223 0.026 0.000 2.472 97 L HA 0.515 4.856 4.340 0.000 0.000 0.260 97 L C -1.384 175.497 176.870 0.019 0.000 0.963 97 L CA -0.486 54.309 54.840 -0.075 0.000 0.829 97 L CB 2.079 44.072 42.059 -0.110 0.000 1.348 97 L HN 0.930 nan 8.230 nan 0.000 0.408 98 H N 4.640 123.714 119.070 0.007 0.000 2.761 98 H HA 0.360 4.916 4.556 -0.000 0.000 0.284 98 H C -0.689 174.629 175.328 -0.016 0.000 1.105 98 H CA -0.771 55.280 56.048 0.004 0.000 1.352 98 H CB 1.370 31.141 29.762 0.015 0.000 1.423 98 H HN 0.307 nan 8.280 nan 0.000 0.464 99 L N 3.496 124.774 121.223 0.093 0.000 2.276 99 L HA 0.184 4.524 4.340 0.000 0.000 0.286 99 L C -0.157 176.724 176.870 0.019 0.000 1.061 99 L CA -0.606 54.248 54.840 0.024 0.000 0.807 99 L CB 0.998 43.056 42.059 -0.002 0.000 1.177 99 L HN 0.547 nan 8.230 nan 0.000 0.429 100 D N 7.061 127.463 120.400 0.004 0.000 2.338 100 D HA 0.202 4.842 4.640 0.000 0.000 0.255 100 D C -1.783 174.512 176.300 -0.009 0.000 1.237 100 D CA -2.056 51.943 54.000 -0.002 0.000 0.883 100 D CB 1.408 42.205 40.800 -0.005 0.000 1.087 100 D HN 0.438 nan 8.370 nan 0.000 0.485 101 P HA -0.070 nan 4.420 nan 0.000 0.234 101 P C 0.619 177.912 177.300 -0.010 0.000 1.167 101 P CA 0.583 63.678 63.100 -0.008 0.000 0.763 101 P CB 0.371 32.069 31.700 -0.004 0.000 0.835 102 E N 0.320 120.514 120.200 -0.010 0.000 2.338 102 E HA -0.078 4.272 4.350 0.000 0.000 0.197 102 E C 0.630 177.221 176.600 -0.016 0.000 1.007 102 E CA 0.398 56.791 56.400 -0.011 0.000 0.849 102 E CB -0.181 29.513 29.700 -0.010 0.000 0.774 102 E HN 0.398 nan 8.360 nan 0.000 0.506 103 R N 1.784 122.271 120.500 -0.021 0.000 2.612 103 R HA 0.090 4.430 4.340 0.000 0.000 0.273 103 R C 0.861 177.144 176.300 -0.029 0.000 1.376 103 R CA -0.203 55.879 56.100 -0.029 0.000 1.171 103 R CB 0.394 30.671 30.300 -0.039 0.000 1.151 103 R HN -0.129 nan 8.270 nan 0.000 0.560 104 K N 1.738 122.124 120.400 -0.023 0.000 2.148 104 K HA -0.124 4.196 4.320 0.000 0.000 0.204 104 K C 1.291 177.877 176.600 -0.025 0.000 1.050 104 K CA 1.253 57.528 56.287 -0.020 0.000 0.942 104 K CB 0.234 32.725 32.500 -0.014 0.000 0.724 104 K HN 0.525 nan 8.250 nan 0.000 0.446 105 E N 0.540 120.723 120.200 -0.028 0.000 2.072 105 E HA -0.164 4.186 4.350 0.000 0.000 0.191 105 E C 1.921 178.495 176.600 -0.043 0.000 0.985 105 E CA 0.715 57.097 56.400 -0.030 0.000 0.801 105 E CB -0.147 29.536 29.700 -0.029 0.000 0.750 105 E HN 0.033 nan 8.360 nan 0.000 0.452 106 L N 1.652 122.841 121.223 -0.056 0.000 2.056 106 L HA -0.166 4.174 4.340 0.000 0.000 0.207 106 L C 2.182 179.004 176.870 -0.081 0.000 1.078 106 L CA 1.832 56.623 54.840 -0.081 0.000 0.749 106 L CB -0.329 41.675 42.059 -0.091 0.000 0.901 106 L HN 0.051 nan 8.230 nan 0.000 0.433 107 E N -0.592 119.574 120.200 -0.056 0.000 2.085 107 E HA -0.310 4.041 4.350 0.000 0.000 0.194 107 E C 2.126 178.707 176.600 -0.032 0.000 0.994 107 E CA 1.472 57.846 56.400 -0.042 0.000 0.801 107 E CB -0.138 29.547 29.700 -0.025 0.000 0.743 107 E HN 0.678 nan 8.360 nan 0.000 0.453 108 E N -0.183 120.000 120.200 -0.028 0.000 2.077 108 E HA -0.230 4.120 4.350 0.000 0.000 0.193 108 E C 1.906 178.493 176.600 -0.021 0.000 0.989 108 E CA 1.148 57.538 56.400 -0.018 0.000 0.800 108 E CB -0.161 29.530 29.700 -0.014 0.000 0.746 108 E HN 0.313 nan 8.360 nan 0.000 0.452 109 A N 0.903 123.699 122.820 -0.041 0.000 1.898 109 A HA -0.122 4.198 4.320 0.000 0.000 0.216 109 A C 2.209 179.758 177.584 -0.057 0.000 1.181 109 A CA 1.071 53.078 52.037 -0.050 0.000 0.620 109 A CB -0.630 18.326 19.000 -0.072 0.000 0.819 109 A HN 0.316 nan 8.150 nan 0.000 0.442 110 L N -0.636 120.526 121.223 -0.103 0.000 2.012 110 L HA -0.224 4.116 4.340 0.000 0.000 0.210 110 L C 2.649 179.564 176.870 0.076 0.000 1.073 110 L CA 2.071 56.837 54.840 -0.124 0.000 0.748 110 L CB -0.385 41.561 42.059 -0.188 0.000 0.891 110 L HN 0.458 nan 8.230 nan 0.000 0.431 111 K N 0.143 120.570 120.400 0.046 0.000 2.057 111 K HA -0.181 4.139 4.320 0.000 0.000 0.207 111 K C 2.080 178.718 176.600 0.064 0.000 1.049 111 K CA 1.327 57.652 56.287 0.064 0.000 0.931 111 K CB -0.102 32.418 32.500 0.033 0.000 0.714 111 K HN 0.279 nan 8.250 nan 0.000 0.440 112 A N 0.866 123.712 122.820 0.043 0.000 2.015 112 A HA -0.088 4.232 4.320 0.000 0.000 0.219 112 A C 1.203 178.819 177.584 0.054 0.000 1.163 112 A CA 1.299 53.357 52.037 0.034 0.000 0.646 112 A CB -0.109 18.899 19.000 0.014 0.000 0.806 112 A HN 0.294 nan 8.150 nan 0.000 0.448 113 E N -1.050 119.213 120.200 0.104 0.000 2.437 113 E HA 0.298 4.648 4.350 0.000 0.000 0.195 113 E C 0.881 177.603 176.600 0.204 0.000 1.029 113 E CA 0.426 56.917 56.400 0.151 0.000 0.948 113 E CB -0.250 29.558 29.700 0.180 0.000 1.082 113 E HN 0.721 nan 8.360 nan 0.000 0.456 114 G N 0.975 109.860 108.800 0.142 0.000 2.143 114 G HA2 -0.281 3.679 3.960 0.000 0.000 0.249 114 G HA3 -0.281 3.679 3.960 0.000 0.000 0.249 114 G C -0.057 174.823 174.900 -0.033 0.000 0.981 114 G CA -0.290 44.827 45.100 0.027 0.000 0.665 114 G HN 0.189 nan 8.290 nan 0.000 0.528 115 F N 1.237 121.171 119.950 -0.026 0.000 2.375 115 F HA 0.690 5.218 4.527 0.001 0.000 0.333 115 F C 0.813 176.603 175.800 -0.017 0.000 1.104 115 F CA -0.076 57.909 58.000 -0.026 0.000 1.149 115 F CB 1.514 40.498 39.000 -0.025 0.000 1.190 115 F HN 0.314 nan 8.300 nan 0.000 0.533 116 A N 3.365 126.267 122.820 0.137 0.000 2.312 116 A HA 0.673 4.993 4.320 0.000 0.000 0.328 116 A C 0.004 177.649 177.584 0.101 0.000 1.158 116 A CA -0.590 51.499 52.037 0.086 0.000 0.821 116 A CB 0.742 19.762 19.000 0.033 0.000 1.170 116 A HN 0.902 nan 8.150 nan 0.000 0.490 117 L N 1.462 122.727 121.223 0.069 0.000 2.700 117 L HA 0.394 4.734 4.340 0.000 0.000 0.234 117 L C 0.915 177.811 176.870 0.044 0.000 1.156 117 L CA 0.412 55.287 54.840 0.059 0.000 0.946 117 L CB -0.218 41.866 42.059 0.042 0.000 1.216 117 L HN 0.859 nan 8.230 nan 0.000 0.493 118 G N -0.354 108.470 108.800 0.040 0.000 2.550 118 G HA2 0.391 4.352 3.960 0.000 0.000 0.293 118 G HA3 0.391 4.352 3.960 0.000 0.000 0.293 118 G C -2.362 172.553 174.900 0.025 0.000 1.402 118 G CA -0.246 44.871 45.100 0.029 0.000 0.784 118 G HN -0.178 nan 8.290 nan 0.000 0.482 119 P HA 0.243 nan 4.420 nan 0.000 0.235 119 P C 0.386 177.697 177.300 0.018 0.000 1.177 119 P CA -0.086 63.024 63.100 0.017 0.000 0.785 119 P CB 0.310 32.018 31.700 0.013 0.000 0.885 120 L N 0.565 121.803 121.223 0.024 0.000 2.514 120 L HA 0.041 4.381 4.340 0.000 0.000 0.280 120 L C 0.533 177.417 176.870 0.025 0.000 1.223 120 L CA 0.159 55.014 54.840 0.025 0.000 0.864 120 L CB 0.128 42.208 42.059 0.035 0.000 1.118 120 L HN -0.208 nan 8.230 nan 0.000 0.494 121 V N 3.927 123.850 119.914 0.015 0.000 2.769 121 V HA 0.423 4.544 4.120 0.000 0.000 0.312 121 V C -0.414 175.676 176.094 -0.007 0.000 1.061 121 V CA -0.993 61.310 62.300 0.005 0.000 0.931 121 V CB 2.174 33.996 31.823 -0.002 0.000 1.010 121 V HN 0.531 nan 8.190 nan 0.000 0.433 122 L N 4.043 125.250 121.223 -0.027 0.000 2.265 122 L HA 0.791 5.132 4.340 0.000 0.000 0.288 122 L C 0.229 177.053 176.870 -0.078 0.000 1.058 122 L CA 0.095 54.888 54.840 -0.078 0.000 0.809 122 L CB 0.803 42.773 42.059 -0.147 0.000 1.179 122 L HN 0.775 nan 8.230 nan 0.000 0.429 123 A N 5.418 128.193 122.820 -0.074 0.000 2.288 123 A HA 0.786 5.106 4.320 0.000 0.000 0.320 123 A C -1.154 176.385 177.584 -0.074 0.000 1.217 123 A CA -0.499 51.502 52.037 -0.059 0.000 0.840 123 A CB 1.069 20.048 19.000 -0.035 0.000 1.179 123 A HN 0.538 nan 8.150 nan 0.000 0.504 124 V N 2.532 122.407 119.914 -0.064 0.000 2.709 124 V HA 0.577 4.698 4.120 0.000 0.000 0.308 124 V C -0.092 175.982 176.094 -0.032 0.000 1.062 124 V CA -0.669 61.596 62.300 -0.058 0.000 0.901 124 V CB 1.924 33.702 31.823 -0.076 0.000 1.003 124 V HN 0.957 nan 8.190 nan 0.000 0.425 125 R N 2.974 123.461 120.500 -0.021 0.000 2.409 125 R HA 0.686 5.026 4.340 0.000 0.000 0.313 125 R C -1.473 174.823 176.300 -0.005 0.000 0.953 125 R CA -0.408 55.685 56.100 -0.011 0.000 0.849 125 R CB 1.779 32.075 30.300 -0.008 0.000 1.171 125 R HN 0.572 nan 8.270 nan 0.000 0.458 126 V N 7.109 127.020 119.914 -0.004 0.000 2.432 126 V HA 0.096 4.216 4.120 0.000 0.000 0.271 126 V C 1.258 177.354 176.094 0.003 0.000 1.046 126 V CA -0.086 62.215 62.300 0.002 0.000 0.945 126 V CB 1.361 33.186 31.823 0.003 0.000 0.992 126 V HN 0.847 nan 8.190 nan 0.000 0.471 127 L N 4.025 125.251 121.223 0.005 0.000 2.253 127 L HA 0.435 4.775 4.340 0.000 0.000 0.205 127 L C 1.235 178.108 176.870 0.005 0.000 1.078 127 L CA 1.008 55.851 54.840 0.005 0.000 0.805 127 L CB -0.403 41.660 42.059 0.006 0.000 0.963 127 L HN 0.941 nan 8.230 nan 0.000 0.459 128 G N -0.290 108.514 108.800 0.007 0.000 2.592 128 G HA2 -0.166 3.794 3.960 0.000 0.000 0.684 128 G HA3 -0.166 3.794 3.960 0.000 0.000 0.684 128 G C -0.676 174.229 174.900 0.007 0.000 1.291 128 G CA -0.569 44.535 45.100 0.007 0.000 0.891 128 G HN 0.059 nan 8.290 nan 0.000 0.544 129 S N 0.120 115.824 115.700 0.007 0.000 2.654 129 S HA 0.673 5.143 4.470 0.000 0.000 0.283 129 S C 1.026 175.629 174.600 0.004 0.000 1.180 129 S CA -0.761 57.443 58.200 0.006 0.000 1.021 129 S CB 1.365 64.569 63.200 0.007 0.000 1.018 129 S HN 0.723 nan 8.310 nan 0.000 0.532 130 R N 0.000 120.502 120.500 0.003 0.000 2.786 130 R HA 0.000 4.340 4.340 0.000 0.000 0.208 130 R CA 0.000 56.101 56.100 0.002 0.000 0.921 130 R CB 0.000 30.301 30.300 0.001 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535