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 3dtp_1_C DATA FIRST_RESID 3 DATA SEQUENCE FSEEQTAEFK EAFQLFDRTG DGKILYSQCG DVMRALGQNP TNAEVMKVLG DATA SEQUENCE NPKSDEMNLK TLKFEQFLPM MQTIAKNKDQ GCFEDYVEGL RVFDKEGNGT DATA SEQUENCE VMGAEIRHVL VTLGEKMTEE EVEQLVAGHE DSNGCINYEE LVRMVLSG 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.796 175.800 -0.006 0.000 0.967 3 F CA 0.000 58.019 58.000 0.032 0.000 1.383 3 F CB 0.000 39.047 39.000 0.078 0.000 1.145 4 S N 1.700 117.503 115.700 0.172 0.000 2.580 4 S HA 0.114 nan 4.470 nan 0.000 0.274 4 S C 1.195 175.814 174.600 0.031 0.000 1.329 4 S CA -0.363 57.874 58.200 0.061 0.000 1.036 4 S CB 1.494 64.705 63.200 0.018 0.000 0.919 4 S HN 0.104 8.523 8.310 0.183 0.000 0.515 5 E N 3.928 124.142 120.200 0.023 0.000 2.268 5 E HA -0.295 nan 4.350 nan 0.000 0.195 5 E C 1.572 178.156 176.600 -0.027 0.000 0.995 5 E CA 2.259 58.668 56.400 0.015 0.000 0.836 5 E CB -0.350 29.364 29.700 0.023 0.000 0.763 5 E HN 0.690 9.063 8.360 0.023 0.000 0.491 6 E N -1.461 118.713 120.200 -0.043 0.000 2.002 6 E HA -0.414 nan 4.350 nan 0.000 0.213 6 E C 1.754 178.266 176.600 -0.147 0.000 1.024 6 E CA 3.239 59.595 56.400 -0.074 0.000 0.876 6 E CB -0.564 29.099 29.700 -0.061 0.000 0.799 6 E HN 0.303 8.642 8.360 -0.026 0.005 0.497 7 Q N -3.017 116.637 119.800 -0.243 0.000 2.170 7 Q HA -0.243 nan 4.340 nan 0.000 0.203 7 Q C 2.473 178.069 176.000 -0.673 0.000 0.976 7 Q CA 2.594 58.091 55.803 -0.510 0.000 0.858 7 Q CB -0.236 28.070 28.738 -0.720 0.000 0.907 7 Q HN -0.398 7.757 8.270 -0.191 0.000 0.433 8 T N 2.515 116.847 114.554 -0.370 0.000 2.833 8 T HA -0.309 nan 4.350 nan 0.000 0.269 8 T C 1.838 176.518 174.700 -0.033 0.000 1.054 8 T CA 4.499 66.544 62.100 -0.091 0.000 1.135 8 T CB -0.887 68.079 68.868 0.164 0.000 0.869 8 T HN 0.392 8.477 8.240 -0.229 0.016 0.466 9 A N 0.949 123.725 122.820 -0.074 0.000 1.883 9 A HA -0.341 nan 4.320 nan 0.000 0.217 9 A C 1.736 179.287 177.584 -0.055 0.000 1.186 9 A CA 3.633 55.633 52.037 -0.060 0.000 0.624 9 A CB -0.735 18.235 19.000 -0.050 0.000 0.822 9 A HN -0.065 7.833 8.150 -0.093 0.196 0.444 10 E N -0.801 119.357 120.200 -0.070 0.000 2.072 10 E HA -0.294 nan 4.350 nan 0.000 0.191 10 E C 2.574 179.273 176.600 0.164 0.000 0.985 10 E CA 2.806 59.210 56.400 0.007 0.000 0.801 10 E CB -0.271 29.411 29.700 -0.030 0.000 0.750 10 E HN -0.762 7.418 8.360 -0.143 0.095 0.452 11 F N -1.288 118.657 119.950 -0.008 0.000 2.161 11 F HA -0.304 nan 4.527 nan 0.000 0.300 11 F C 2.347 178.139 175.800 -0.013 0.000 1.089 11 F CA 1.208 59.245 58.000 0.062 0.000 1.282 11 F CB -0.952 38.128 39.000 0.132 0.000 1.010 11 F HN 0.418 8.738 8.300 0.033 0.000 0.485 12 K N -1.005 119.322 120.400 -0.121 0.000 2.026 12 K HA -0.408 nan 4.320 nan 0.000 0.208 12 K C 2.231 178.747 176.600 -0.140 0.000 1.048 12 K CA 3.687 59.616 56.287 -0.596 0.000 0.929 12 K CB -0.362 31.790 32.500 -0.581 0.000 0.713 12 K HN -0.180 8.039 8.250 -0.024 0.017 0.439 13 E N -0.520 119.662 120.200 -0.029 0.000 2.058 13 E HA -0.387 nan 4.350 nan 0.000 0.194 13 E C 2.433 179.080 176.600 0.079 0.000 0.997 13 E CA 2.958 59.371 56.400 0.022 0.000 0.801 13 E CB -0.292 29.420 29.700 0.021 0.000 0.746 13 E HN -0.496 7.766 8.360 -0.027 0.082 0.450 14 A N -1.346 121.559 122.820 0.141 0.000 1.940 14 A HA -0.238 nan 4.320 nan 0.000 0.219 14 A C 1.908 179.691 177.584 0.332 0.000 1.176 14 A CA 2.897 55.055 52.037 0.201 0.000 0.631 14 A CB -0.746 18.405 19.000 0.252 0.000 0.814 14 A HN -0.240 8.000 8.150 0.150 0.000 0.446 15 F N -1.051 118.980 119.950 0.135 0.000 2.134 15 F HA -0.391 nan 4.527 nan 0.000 0.299 15 F C 2.280 178.141 175.800 0.102 0.000 1.097 15 F CA 3.473 61.529 58.000 0.094 0.000 1.264 15 F CB 0.422 39.462 39.000 0.068 0.000 1.001 15 F HN -0.645 7.764 8.300 0.341 0.095 0.479 16 Q N -1.593 118.297 119.800 0.150 0.000 2.119 16 Q HA -0.299 nan 4.340 nan 0.000 0.201 16 Q C 2.577 178.561 176.000 -0.027 0.000 0.972 16 Q CA 2.696 58.525 55.803 0.042 0.000 0.847 16 Q CB -0.175 28.598 28.738 0.060 0.000 0.903 16 Q HN 0.116 8.413 8.270 0.194 0.090 0.433 17 L N -0.566 120.645 121.223 -0.019 0.000 2.465 17 L HA -0.125 nan 4.340 nan 0.000 0.224 17 L C 0.528 177.277 176.870 -0.201 0.000 1.145 17 L CA 1.838 56.618 54.840 -0.100 0.000 0.834 17 L CB -0.175 41.818 42.059 -0.110 0.000 0.944 17 L HN 0.148 8.396 8.230 0.030 0.000 0.451 18 F N -2.491 117.349 119.950 -0.183 0.000 2.558 18 F HA -0.105 nan 4.527 nan 0.000 0.298 18 F C 0.351 176.011 175.800 -0.234 0.000 1.119 18 F CA 1.528 59.393 58.000 -0.226 0.000 1.451 18 F CB 0.233 39.040 39.000 -0.322 0.000 1.091 18 F HN -0.833 7.366 8.300 0.082 0.150 0.563 19 D N -1.753 118.592 120.400 -0.092 0.000 2.400 19 D HA -0.098 nan 4.640 nan 0.000 0.238 19 D C -0.006 176.260 176.300 -0.058 0.000 1.157 19 D CA 1.045 54.989 54.000 -0.093 0.000 0.889 19 D CB 1.309 42.058 40.800 -0.085 0.000 1.199 19 D HN -0.922 7.232 8.370 -0.109 0.150 0.436 20 R N 3.769 124.244 120.500 -0.043 0.000 2.105 20 R HA 0.079 nan 4.340 nan 0.000 0.214 20 R C 1.387 177.672 176.300 -0.026 0.000 1.091 20 R CA 1.610 57.692 56.100 -0.030 0.000 1.007 20 R CB 1.084 31.373 30.300 -0.019 0.000 0.912 20 R HN 0.646 8.889 8.270 -0.045 0.000 0.450 21 T N -8.507 106.035 114.554 -0.020 0.000 3.026 21 T HA 0.371 nan 4.350 nan 0.000 0.245 21 T C 1.170 175.863 174.700 -0.010 0.000 1.004 21 T CA 0.131 62.223 62.100 -0.013 0.000 1.069 21 T CB 2.589 71.454 68.868 -0.006 0.000 1.005 21 T HN 0.084 8.629 8.240 -0.021 -0.318 0.472 22 G N 2.880 111.674 108.800 -0.009 0.000 2.336 22 G HA2 -0.207 nan 3.960 nan 0.000 0.194 22 G HA3 -0.207 nan 3.960 nan 0.000 0.194 22 G C 0.276 175.185 174.900 0.015 0.000 0.999 22 G CA 0.019 45.120 45.100 0.001 0.000 0.669 22 G HN -0.299 8.323 8.290 -0.014 -0.340 0.482 23 D N 2.804 123.213 120.400 0.015 0.000 2.403 23 D HA -0.182 nan 4.640 nan 0.000 0.227 23 D C 1.263 177.593 176.300 0.050 0.000 0.995 23 D CA 0.445 54.462 54.000 0.028 0.000 0.928 23 D CB -0.041 40.773 40.800 0.023 0.000 0.887 23 D HN 0.006 8.380 8.370 0.007 0.000 0.529 24 G N -0.346 108.487 108.800 0.056 0.000 2.159 24 G HA2 -0.465 nan 3.960 nan 0.000 0.256 24 G HA3 -0.465 nan 3.960 nan 0.000 0.256 24 G C -1.346 173.635 174.900 0.136 0.000 0.977 24 G CA 0.366 45.531 45.100 0.109 0.000 0.652 24 G HN 0.158 8.641 8.290 0.032 -0.174 0.531 25 K N 0.338 120.779 120.400 0.068 0.000 2.575 25 K HA 0.221 nan 4.320 nan 0.000 0.236 25 K C -1.421 175.187 176.600 0.015 0.000 0.976 25 K CA -1.175 55.163 56.287 0.085 0.000 0.985 25 K CB 1.074 33.626 32.500 0.087 0.000 1.198 25 K HN -0.751 7.742 8.250 0.029 -0.225 0.464 26 I N 3.814 124.353 120.570 -0.050 0.000 2.416 26 I HA -0.030 nan 4.170 nan 0.000 0.288 26 I C -0.431 175.707 176.117 0.035 0.000 1.051 26 I CA -1.015 60.198 61.300 -0.144 0.000 1.375 26 I CB 0.905 38.565 38.000 -0.566 0.000 1.407 26 I HN -0.098 8.114 8.210 0.004 0.000 0.516 27 L N 5.339 126.590 121.223 0.047 0.000 2.472 27 L HA -0.038 nan 4.340 nan 0.000 0.260 27 L C 1.077 178.090 176.870 0.239 0.000 1.209 27 L CA 0.419 55.345 54.840 0.143 0.000 0.817 27 L CB 0.042 42.146 42.059 0.074 0.000 1.106 27 L HN 0.092 8.323 8.230 0.002 0.000 0.479 28 Y N 0.428 120.743 120.300 0.026 0.000 2.298 28 Y HA -0.474 nan 4.550 nan 0.000 0.287 28 Y C 1.287 177.197 175.900 0.016 0.000 1.164 28 Y CA 1.855 59.975 58.100 0.033 0.000 1.229 28 Y CB -0.874 37.605 38.460 0.030 0.000 0.977 28 Y HN 0.055 8.629 8.280 0.491 0.000 0.538 29 S N -0.316 115.484 115.700 0.167 0.000 2.380 29 S HA -0.384 nan 4.470 nan 0.000 0.217 29 S C 2.003 176.618 174.600 0.025 0.000 1.036 29 S CA 2.817 61.063 58.200 0.077 0.000 1.050 29 S CB -0.617 62.615 63.200 0.053 0.000 1.016 29 S HN -0.601 7.815 8.310 0.173 -0.003 0.419 30 Q N 2.736 122.530 119.800 -0.010 0.000 2.291 30 Q HA -0.160 nan 4.340 nan 0.000 0.206 30 Q C 2.212 178.069 176.000 -0.239 0.000 0.976 30 Q CA 2.263 58.004 55.803 -0.104 0.000 0.875 30 Q CB -0.494 28.181 28.738 -0.105 0.000 0.927 30 Q HN -0.239 8.038 8.270 0.012 0.000 0.450 31 C N 0.163 119.383 119.300 -0.133 0.000 2.382 31 C HA -0.484 nan 4.460 nan 0.000 0.274 31 C C 1.901 176.875 174.990 -0.027 0.000 1.180 31 C CA 3.593 62.571 59.018 -0.067 0.000 1.799 31 C CB -1.169 26.606 27.740 0.058 0.000 2.094 31 C HN 0.104 8.274 8.230 -0.050 0.029 0.468 32 G N -2.315 106.461 108.800 -0.040 0.000 2.408 32 G HA2 -0.286 nan 3.960 nan 0.000 0.217 32 G HA3 -0.286 nan 3.960 nan 0.000 0.217 32 G C 0.749 175.612 174.900 -0.062 0.000 1.150 32 G CA 2.305 47.394 45.100 -0.019 0.000 0.776 32 G HN -0.098 8.128 8.290 -0.044 0.037 0.542 33 D N 2.319 122.622 120.400 -0.163 0.000 2.194 33 D HA -0.033 nan 4.640 nan 0.000 0.204 33 D C 2.451 178.517 176.300 -0.390 0.000 0.964 33 D CA 2.547 56.441 54.000 -0.177 0.000 0.846 33 D CB -0.258 40.493 40.800 -0.081 0.000 0.962 33 D HN -0.401 7.752 8.370 -0.189 0.104 0.490 34 V N 1.113 120.581 119.914 -0.743 0.000 2.307 34 V HA -0.411 nan 4.120 nan 0.000 0.245 34 V C 1.849 177.909 176.094 -0.056 0.000 1.045 34 V CA 4.382 66.287 62.300 -0.657 0.000 1.024 34 V CB -0.734 30.576 31.823 -0.855 0.000 0.651 34 V HN -0.136 7.608 8.190 -0.744 0.000 0.449 35 M N -1.436 118.265 119.600 0.168 0.000 2.082 35 M HA -0.586 nan 4.480 nan 0.000 0.258 35 M C 2.206 178.526 176.300 0.034 0.000 1.069 35 M CA 4.467 59.872 55.300 0.176 0.000 1.102 35 M CB -0.331 32.338 32.600 0.115 0.000 1.336 35 M HN 0.029 8.408 8.290 0.148 0.000 0.404 36 R N -1.702 118.810 120.500 0.020 0.000 2.103 36 R HA -0.404 nan 4.340 nan 0.000 0.234 36 R C 2.501 178.828 176.300 0.045 0.000 1.132 36 R CA 3.242 59.360 56.100 0.030 0.000 0.925 36 R CB -0.265 30.061 30.300 0.042 0.000 0.842 36 R HN -0.369 7.907 8.270 0.009 0.000 0.430 37 A N -1.129 121.743 122.820 0.088 0.000 2.024 37 A HA -0.205 nan 4.320 nan 0.000 0.220 37 A C 1.890 179.530 177.584 0.094 0.000 1.164 37 A CA 2.624 54.748 52.037 0.144 0.000 0.643 37 A CB -0.647 18.549 19.000 0.328 0.000 0.806 37 A HN -0.035 8.166 8.150 0.084 0.000 0.451 38 L N -4.748 116.478 121.223 0.005 0.000 2.093 38 L HA -0.135 nan 4.340 nan 0.000 0.208 38 L C 1.323 178.135 176.870 -0.096 0.000 1.085 38 L CA 1.592 56.340 54.840 -0.153 0.000 0.755 38 L CB 0.373 42.081 42.059 -0.585 0.000 0.904 38 L HN -0.184 8.023 8.230 0.004 0.026 0.435 39 G N -7.120 101.643 108.800 -0.062 0.000 4.362 39 G HA2 -0.039 nan 3.960 nan 0.000 0.220 39 G HA3 -0.039 nan 3.960 nan 0.000 0.220 39 G C -0.871 174.034 174.900 0.008 0.000 0.795 39 G CA -0.265 44.837 45.100 0.002 0.000 0.920 39 G HN -0.299 7.860 8.290 -0.057 0.097 0.715 40 Q N -0.436 119.359 119.800 -0.009 0.000 2.180 40 Q HA 0.153 nan 4.340 nan 0.000 0.241 40 Q C -1.429 174.586 176.000 0.026 0.000 0.970 40 Q CA -1.631 54.176 55.803 0.008 0.000 0.919 40 Q CB 1.677 30.410 28.738 -0.009 0.000 1.222 40 Q HN -0.489 7.685 8.270 -0.024 0.081 0.482 41 N N 0.492 119.212 118.700 0.032 0.000 2.752 41 N HA 0.270 nan 4.740 nan 0.000 0.260 41 N C -2.391 173.137 175.510 0.030 0.000 1.562 41 N CA -1.466 51.606 53.050 0.037 0.000 0.788 41 N CB 0.297 38.817 38.487 0.055 0.000 1.192 41 N HN 0.175 8.573 8.380 0.031 0.000 0.503 42 P HA 0.089 nan 4.420 nan 0.000 0.271 42 P C -0.587 176.718 177.300 0.009 0.000 1.218 42 P CA -0.470 62.636 63.100 0.009 0.000 0.780 42 P CB 0.611 32.311 31.700 -0.000 0.000 0.901 43 T N -1.777 112.781 114.554 0.006 0.000 2.916 43 T HA -0.056 nan 4.350 nan 0.000 0.303 43 T C 1.503 176.201 174.700 -0.003 0.000 1.025 43 T CA -0.101 61.999 62.100 0.001 0.000 1.142 43 T CB 0.960 69.828 68.868 0.001 0.000 0.947 43 T HN -0.388 8.239 8.240 0.007 -0.383 0.544 44 N N 6.243 124.941 118.700 -0.004 0.000 2.272 44 N HA -0.343 nan 4.740 nan 0.000 0.185 44 N C 1.538 177.047 175.510 -0.003 0.000 1.014 44 N CA 3.429 56.478 53.050 -0.002 0.000 0.870 44 N CB -0.503 37.984 38.487 0.000 0.000 0.975 44 N HN 0.541 8.917 8.380 -0.006 0.000 0.433 45 A N 0.071 122.888 122.820 -0.005 0.000 1.883 45 A HA -0.305 nan 4.320 nan 0.000 0.217 45 A C 2.013 179.590 177.584 -0.012 0.000 1.186 45 A CA 3.230 55.263 52.037 -0.006 0.000 0.624 45 A CB -0.783 18.213 19.000 -0.006 0.000 0.822 45 A HN -0.473 7.839 8.150 -0.005 -0.165 0.444 46 E N -1.383 118.809 120.200 -0.014 0.000 2.097 46 E HA -0.405 nan 4.350 nan 0.000 0.196 46 E C 2.463 179.041 176.600 -0.035 0.000 1.000 46 E CA 3.228 59.615 56.400 -0.023 0.000 0.804 46 E CB -0.108 29.581 29.700 -0.019 0.000 0.740 46 E HN -0.610 7.630 8.360 -0.009 0.115 0.454 47 V N 0.067 119.964 119.914 -0.028 0.000 2.220 47 V HA -0.434 nan 4.120 nan 0.000 0.246 47 V C 2.013 178.084 176.094 -0.039 0.000 1.049 47 V CA 4.184 66.464 62.300 -0.034 0.000 1.003 47 V CB -0.565 31.250 31.823 -0.013 0.000 0.634 47 V HN -0.510 7.669 8.190 -0.018 0.000 0.444 48 M N -0.451 119.138 119.600 -0.019 0.000 2.143 48 M HA -0.486 nan 4.480 nan 0.000 0.258 48 M C 1.501 177.790 176.300 -0.017 0.000 1.071 48 M CA 2.217 57.512 55.300 -0.008 0.000 1.088 48 M CB -0.712 31.890 32.600 0.005 0.000 1.360 48 M HN -0.129 8.154 8.290 -0.011 0.000 0.404 49 K N -0.520 119.865 120.400 -0.026 0.000 2.001 49 K HA -0.295 nan 4.320 nan 0.000 0.214 49 K C 2.121 178.692 176.600 -0.048 0.000 1.050 49 K CA 3.235 59.503 56.287 -0.032 0.000 0.934 49 K CB -0.295 32.185 32.500 -0.034 0.000 0.718 49 K HN -0.033 8.190 8.250 -0.024 0.013 0.443 50 V N -2.626 117.244 119.914 -0.073 0.000 3.129 50 V HA -0.060 nan 4.120 nan 0.000 0.259 50 V C 1.393 177.408 176.094 -0.131 0.000 1.116 50 V CA 1.550 63.789 62.300 -0.103 0.000 1.127 50 V CB -0.464 31.278 31.823 -0.135 0.000 0.742 50 V HN -0.601 7.545 8.190 -0.073 0.000 0.474 51 L N -2.491 118.651 121.223 -0.135 0.000 2.083 51 L HA -0.190 nan 4.340 nan 0.000 0.209 51 L C 0.876 177.714 176.870 -0.052 0.000 1.083 51 L CA 1.586 56.307 54.840 -0.198 0.000 0.752 51 L CB 0.437 42.424 42.059 -0.121 0.000 0.899 51 L HN -0.006 8.161 8.230 -0.105 0.000 0.433 52 G N -5.827 102.973 108.800 -0.001 0.000 2.215 52 G HA2 -0.373 nan 3.960 nan 0.000 0.198 52 G HA3 -0.373 nan 3.960 nan 0.000 0.198 52 G C -0.431 174.508 174.900 0.065 0.000 1.047 52 G CA -0.473 44.651 45.100 0.040 0.000 0.747 52 G HN -0.554 7.724 8.290 -0.020 0.000 0.495 53 N N -3.021 115.709 118.700 0.051 0.000 2.688 53 N HA -0.232 nan 4.740 nan 0.000 0.258 53 N C -2.057 173.491 175.510 0.064 0.000 1.016 53 N CA 0.630 53.709 53.050 0.048 0.000 0.747 53 N CB -1.178 37.326 38.487 0.028 0.000 0.895 53 N HN -0.177 8.222 8.380 0.032 0.000 0.543 54 P HA 0.264 nan 4.420 nan 0.000 0.278 54 P C -1.674 175.658 177.300 0.053 0.000 1.258 54 P CA -0.607 62.542 63.100 0.081 0.000 0.811 54 P CB 1.252 33.032 31.700 0.134 0.000 1.063 55 K N 0.112 120.530 120.400 0.030 0.000 2.419 55 K HA 0.352 nan 4.320 nan 0.000 0.246 55 K C 1.220 177.830 176.600 0.017 0.000 1.037 55 K CA -1.036 55.263 56.287 0.020 0.000 0.982 55 K CB 1.367 33.874 32.500 0.010 0.000 1.283 55 K HN -0.184 8.552 8.250 0.020 -0.474 0.500 56 S N 0.221 115.928 115.700 0.012 0.000 2.370 56 S HA -0.428 nan 4.470 nan 0.000 0.226 56 S C 1.432 176.031 174.600 -0.002 0.000 1.033 56 S CA 3.192 61.398 58.200 0.009 0.000 1.011 56 S CB -0.633 62.571 63.200 0.007 0.000 0.852 56 S HN 0.389 8.704 8.310 0.009 0.000 0.457 57 D N -0.367 120.027 120.400 -0.009 0.000 2.157 57 D HA -0.360 nan 4.640 nan 0.000 0.197 57 D C 1.818 178.093 176.300 -0.043 0.000 0.995 57 D CA 3.254 57.241 54.000 -0.022 0.000 0.860 57 D CB -1.409 39.379 40.800 -0.019 0.000 1.016 57 D HN 0.416 8.783 8.370 -0.005 0.000 0.452 58 E N 1.549 121.714 120.200 -0.058 0.000 2.338 58 E HA -0.235 nan 4.350 nan 0.000 0.197 58 E C 1.967 178.471 176.600 -0.160 0.000 1.007 58 E CA 1.993 58.322 56.400 -0.117 0.000 0.849 58 E CB -1.358 28.270 29.700 -0.119 0.000 0.774 58 E HN 0.034 8.369 8.360 -0.041 0.000 0.506 59 M N 1.095 120.662 119.600 -0.054 0.000 2.159 59 M HA -0.331 nan 4.480 nan 0.000 0.263 59 M C 1.889 178.187 176.300 -0.003 0.000 1.063 59 M CA 2.819 58.129 55.300 0.016 0.000 1.110 59 M CB -0.983 31.657 32.600 0.068 0.000 1.374 59 M HN 0.378 8.637 8.290 -0.022 0.018 0.411 60 N N -1.083 117.603 118.700 -0.024 0.000 2.290 60 N HA -0.143 nan 4.740 nan 0.000 0.179 60 N C 2.369 177.848 175.510 -0.051 0.000 1.016 60 N CA 2.461 55.500 53.050 -0.019 0.000 0.871 60 N CB 0.840 39.320 38.487 -0.012 0.000 0.987 60 N HN -0.288 7.987 8.380 -0.026 0.089 0.431 61 L N -1.912 119.259 121.223 -0.087 0.000 2.131 61 L HA -0.101 nan 4.340 nan 0.000 0.206 61 L C 0.130 176.904 176.870 -0.159 0.000 1.087 61 L CA 1.856 56.636 54.840 -0.100 0.000 0.767 61 L CB 0.657 42.663 42.059 -0.088 0.000 0.917 61 L HN -0.052 8.127 8.230 -0.085 0.000 0.441 62 K N -1.755 118.452 120.400 -0.323 0.000 2.350 62 K HA 0.017 nan 4.320 nan 0.000 0.279 62 K C -0.574 175.837 176.600 -0.315 0.000 1.027 62 K CA -0.010 55.972 56.287 -0.507 0.000 0.969 62 K CB 1.122 32.891 32.500 -1.220 0.000 0.954 62 K HN -0.322 7.606 8.250 -0.357 0.108 0.474 63 T N -1.272 113.237 114.554 -0.075 0.000 2.929 63 T HA 0.639 nan 4.350 nan 0.000 0.284 63 T C -0.769 174.133 174.700 0.336 0.000 1.014 63 T CA -2.110 60.066 62.100 0.128 0.000 1.051 63 T CB 1.291 70.210 68.868 0.086 0.000 1.028 63 T HN -0.192 7.997 8.240 -0.085 0.000 0.485 64 L N 1.310 122.735 121.223 0.337 0.000 2.341 64 L HA 0.509 nan 4.340 nan 0.000 0.267 64 L C -1.580 175.508 176.870 0.364 0.000 1.009 64 L CA -1.036 54.006 54.840 0.337 0.000 0.819 64 L CB 3.702 45.960 42.059 0.331 0.000 1.323 64 L HN 0.664 8.947 8.230 0.284 0.118 0.425 65 K N -1.970 118.621 120.400 0.318 0.000 2.313 65 K HA 0.364 nan 4.320 nan 0.000 0.235 65 K C 0.365 177.037 176.600 0.120 0.000 1.035 65 K CA -1.508 54.985 56.287 0.344 0.000 0.868 65 K CB 2.150 34.780 32.500 0.216 0.000 1.232 65 K HN 0.151 8.804 8.250 0.232 -0.264 0.459 66 F N 2.956 122.774 119.950 -0.220 0.000 2.102 66 F HA -0.394 nan 4.527 nan 0.000 0.298 66 F C 1.350 177.042 175.800 -0.179 0.000 1.105 66 F CA 4.708 62.370 58.000 -0.565 0.000 1.239 66 F CB 0.430 39.165 39.000 -0.443 0.000 0.991 66 F HN 0.744 9.216 8.300 0.286 0.000 0.474 67 E N -2.148 118.007 120.200 -0.075 0.000 2.516 67 E HA -0.158 nan 4.350 nan 0.000 0.199 67 E C 0.746 177.271 176.600 -0.125 0.000 1.069 67 E CA 1.874 58.205 56.400 -0.116 0.000 0.876 67 E CB -1.339 28.366 29.700 0.008 0.000 0.843 67 E HN 0.588 9.004 8.360 0.093 0.000 0.530 68 Q N -2.250 117.493 119.800 -0.096 0.000 2.349 68 Q HA -0.091 nan 4.340 nan 0.000 0.209 68 Q C 1.460 177.387 176.000 -0.122 0.000 0.920 68 Q CA 1.549 57.314 55.803 -0.064 0.000 0.901 68 Q CB 0.931 29.690 28.738 0.035 0.000 1.021 68 Q HN -0.493 7.564 8.270 -0.067 0.173 0.519 69 F N 1.484 121.208 119.950 -0.377 0.000 2.219 69 F HA -0.151 nan 4.527 nan 0.000 0.294 69 F C 0.882 176.375 175.800 -0.512 0.000 1.086 69 F CA 2.569 60.304 58.000 -0.442 0.000 1.330 69 F CB 1.094 39.755 39.000 -0.566 0.000 1.047 69 F HN -0.252 7.860 8.300 -0.150 0.098 0.495 70 L N 0.667 121.396 121.223 -0.823 0.000 2.042 70 L HA -0.171 nan 4.340 nan 0.000 0.210 70 L C -1.318 175.306 176.870 -0.411 0.000 1.076 70 L CA 5.442 59.863 54.840 -0.698 0.000 0.749 70 L CB -2.410 39.245 42.059 -0.672 0.000 0.893 70 L HN 0.578 8.282 8.230 -0.878 0.000 0.432 71 P HA -0.223 nan 4.420 nan 0.000 0.218 71 P C 1.893 179.025 177.300 -0.279 0.000 1.148 71 P CA 2.872 65.824 63.100 -0.246 0.000 0.822 71 P CB -0.641 30.946 31.700 -0.189 0.000 0.784 72 M N -1.319 118.045 119.600 -0.392 0.000 2.081 72 M HA -0.331 nan 4.480 nan 0.000 0.261 72 M C 2.233 178.282 176.300 -0.418 0.000 1.075 72 M CA 3.831 58.893 55.300 -0.397 0.000 1.133 72 M CB -0.213 32.099 32.600 -0.480 0.000 1.330 72 M HN -0.420 7.447 8.290 -0.470 0.140 0.414 73 M N -0.798 118.411 119.600 -0.651 0.000 2.108 73 M HA -0.425 nan 4.480 nan 0.000 0.261 73 M C 2.370 178.618 176.300 -0.086 0.000 1.066 73 M CA 2.738 57.774 55.300 -0.439 0.000 1.107 73 M CB -0.995 31.270 32.600 -0.560 0.000 1.356 73 M HN -0.156 7.537 8.290 -0.995 0.000 0.406 74 Q N -2.128 117.638 119.800 -0.057 0.000 2.061 74 Q HA -0.421 nan 4.340 nan 0.000 0.204 74 Q C 2.298 178.221 176.000 -0.127 0.000 0.984 74 Q CA 3.721 59.459 55.803 -0.108 0.000 0.846 74 Q CB -0.111 28.485 28.738 -0.235 0.000 0.902 74 Q HN 0.277 8.461 8.270 -0.143 0.000 0.421 75 T N -0.649 113.819 114.554 -0.143 0.000 2.746 75 T HA -0.269 nan 4.350 nan 0.000 0.267 75 T C 2.275 176.925 174.700 -0.083 0.000 1.039 75 T CA 3.520 65.551 62.100 -0.116 0.000 1.142 75 T CB -0.730 68.066 68.868 -0.119 0.000 0.866 75 T HN -0.134 7.810 8.240 -0.178 0.188 0.444 76 I N 2.770 123.292 120.570 -0.081 0.000 2.054 76 I HA -0.547 nan 4.170 nan 0.000 0.231 76 I C 1.947 178.059 176.117 -0.008 0.000 1.052 76 I CA 3.496 64.769 61.300 -0.046 0.000 1.320 76 I CB -0.563 37.403 38.000 -0.056 0.000 1.063 76 I HN -0.450 7.691 8.210 -0.114 0.000 0.393 77 A N -0.474 122.366 122.820 0.033 0.000 1.886 77 A HA -0.413 nan 4.320 nan 0.000 0.240 77 A C 1.061 178.695 177.584 0.084 0.000 1.875 77 A CA 2.837 54.937 52.037 0.104 0.000 0.760 77 A CB -0.592 18.584 19.000 0.293 0.000 0.849 77 A HN -0.148 8.016 8.150 0.024 0.000 0.505 78 K N -1.076 119.353 120.400 0.048 0.000 2.686 78 K HA -0.115 nan 4.320 nan 0.000 0.244 78 K C -0.879 175.727 176.600 0.009 0.000 1.262 78 K CA -0.632 55.669 56.287 0.023 0.000 1.199 78 K CB -1.877 30.617 32.500 -0.012 0.000 1.428 78 K HN -0.102 8.164 8.250 0.027 0.000 0.247 79 N N 1.899 120.611 118.700 0.020 0.000 2.509 79 N HA -0.021 nan 4.740 nan 0.000 0.287 79 N C 0.601 176.117 175.510 0.010 0.000 1.121 79 N CA -0.547 52.510 53.050 0.011 0.000 0.977 79 N CB 1.294 39.791 38.487 0.018 0.000 1.167 79 N HN -0.281 8.101 8.380 0.035 0.019 0.476 80 K N 4.152 124.555 120.400 0.004 0.000 2.001 80 K HA -0.267 nan 4.320 nan 0.000 0.223 80 K C -0.854 175.751 176.600 0.007 0.000 1.055 80 K CA 1.780 58.069 56.287 0.003 0.000 0.965 80 K CB -0.351 32.150 32.500 0.001 0.000 0.730 80 K HN 0.578 8.828 8.250 0.001 0.000 0.449 81 D N -2.098 118.309 120.400 0.013 0.000 2.947 81 D HA 0.095 nan 4.640 nan 0.000 0.224 81 D C -1.831 174.481 176.300 0.021 0.000 1.230 81 D CA -0.422 53.586 54.000 0.012 0.000 0.871 81 D CB 2.271 43.078 40.800 0.013 0.000 1.671 81 D HN -0.662 7.717 8.370 0.016 0.000 0.507 82 Q N 1.729 121.536 119.800 0.011 0.000 2.321 82 Q HA 0.342 nan 4.340 nan 0.000 0.270 82 Q C -0.601 175.379 176.000 -0.033 0.000 1.032 82 Q CA -0.637 55.175 55.803 0.016 0.000 0.784 82 Q CB 2.428 31.175 28.738 0.015 0.000 1.264 82 Q HN 0.242 8.511 8.270 -0.001 0.000 0.448 83 G N 2.644 111.426 108.800 -0.031 0.000 2.360 83 G HA2 -0.005 nan 3.960 nan 0.000 0.279 83 G HA3 -0.005 nan 3.960 nan 0.000 0.279 83 G C -0.278 174.224 174.900 -0.663 0.000 1.189 83 G CA -0.080 44.880 45.100 -0.234 0.000 0.941 83 G HN 0.298 8.624 8.290 0.060 0.000 0.445 84 C N 3.434 122.454 119.300 -0.467 0.000 2.639 84 C HA 0.088 nan 4.460 nan 0.000 0.360 84 C C 1.301 176.012 174.990 -0.466 0.000 1.351 84 C CA -2.998 55.815 59.018 -0.343 0.000 2.408 84 C CB 1.808 29.466 27.740 -0.137 0.000 2.517 84 C HN 0.411 8.461 8.230 -0.302 0.000 0.696 85 F N 2.065 121.854 119.950 -0.268 0.000 2.115 85 F HA -0.388 nan 4.527 nan 0.000 0.300 85 F C 0.800 176.570 175.800 -0.051 0.000 1.092 85 F CA 3.827 61.753 58.000 -0.123 0.000 1.245 85 F CB -0.227 38.748 39.000 -0.043 0.000 0.995 85 F HN 0.428 8.765 8.300 0.062 0.000 0.481 86 E N -2.690 117.401 120.200 -0.181 0.000 2.072 86 E HA -0.306 nan 4.350 nan 0.000 0.191 86 E C 2.827 179.325 176.600 -0.170 0.000 0.985 86 E CA 3.606 59.897 56.400 -0.181 0.000 0.801 86 E CB -0.937 28.757 29.700 -0.010 0.000 0.750 86 E HN 0.269 8.604 8.360 -0.012 0.018 0.452 87 D N -0.125 120.202 120.400 -0.123 0.000 2.117 87 D HA -0.249 nan 4.640 nan 0.000 0.197 87 D C 2.539 178.899 176.300 0.100 0.000 0.987 87 D CA 3.666 57.656 54.000 -0.015 0.000 0.829 87 D CB 0.195 41.009 40.800 0.023 0.000 0.961 87 D HN -0.631 7.647 8.370 -0.152 0.000 0.460 88 Y N -1.247 118.961 120.300 -0.154 0.000 2.163 88 Y HA -0.278 nan 4.550 nan 0.000 0.288 88 Y C 2.487 178.278 175.900 -0.181 0.000 1.136 88 Y CA 1.039 59.052 58.100 -0.145 0.000 1.147 88 Y CB -0.966 37.429 38.460 -0.109 0.000 0.987 88 Y HN -0.575 7.665 8.280 -0.067 0.000 0.509 89 V N -3.442 116.387 119.914 -0.141 0.000 2.252 89 V HA -0.545 nan 4.120 nan 0.000 0.249 89 V C 1.738 177.791 176.094 -0.068 0.000 1.056 89 V CA 4.195 66.439 62.300 -0.093 0.000 1.022 89 V CB -1.301 30.389 31.823 -0.222 0.000 0.641 89 V HN 0.019 7.996 8.190 -0.355 0.000 0.445 90 E N 1.127 121.277 120.200 -0.083 0.000 2.118 90 E HA -0.401 nan 4.350 nan 0.000 0.195 90 E C 2.263 178.782 176.600 -0.134 0.000 0.992 90 E CA 2.856 59.203 56.400 -0.089 0.000 0.804 90 E CB -0.392 29.273 29.700 -0.059 0.000 0.741 90 E HN -0.577 7.720 8.360 -0.104 0.000 0.458 91 G N -0.928 107.817 108.800 -0.092 0.000 2.491 91 G HA2 -0.256 nan 3.960 nan 0.000 0.218 91 G HA3 -0.256 nan 3.960 nan 0.000 0.218 91 G C 1.238 176.046 174.900 -0.154 0.000 1.180 91 G CA 1.989 47.029 45.100 -0.099 0.000 0.774 91 G HN -0.013 8.088 8.290 -0.044 0.163 0.562 92 L N -0.196 120.903 121.223 -0.206 0.000 2.313 92 L HA -0.032 nan 4.340 nan 0.000 0.214 92 L C 1.792 178.273 176.870 -0.648 0.000 1.119 92 L CA 1.389 56.050 54.840 -0.299 0.000 0.809 92 L CB -0.182 41.750 42.059 -0.213 0.000 0.933 92 L HN -0.268 7.799 8.230 -0.160 0.068 0.449 93 R N 0.430 120.436 120.500 -0.824 0.000 2.152 93 R HA -0.305 nan 4.340 nan 0.000 0.232 93 R C 2.182 178.254 176.300 -0.380 0.000 1.117 93 R CA 3.232 58.855 56.100 -0.794 0.000 0.981 93 R CB -0.255 29.874 30.300 -0.284 0.000 0.870 93 R HN 0.143 7.851 8.270 -0.554 0.230 0.451 94 V N -0.113 119.585 119.914 -0.360 0.000 2.311 94 V HA -0.416 nan 4.120 nan 0.000 0.259 94 V C 1.826 177.574 176.094 -0.578 0.000 1.086 94 V CA 3.334 65.350 62.300 -0.473 0.000 1.078 94 V CB -0.571 30.893 31.823 -0.598 0.000 0.668 94 V HN -0.399 7.565 8.190 -0.340 0.022 0.452 95 F N -5.320 114.557 119.950 -0.122 0.000 2.693 95 F HA 0.111 nan 4.527 nan 0.000 0.303 95 F C -0.111 175.680 175.800 -0.015 0.000 1.097 95 F CA -0.377 57.590 58.000 -0.055 0.000 1.330 95 F CB 0.329 39.304 39.000 -0.041 0.000 1.067 95 F HN -0.746 7.478 8.300 -0.096 0.019 0.565 96 D N 1.602 122.053 120.400 0.084 0.000 2.383 96 D HA -0.069 nan 4.640 nan 0.000 0.245 96 D C 0.289 176.636 176.300 0.078 0.000 1.263 96 D CA 0.373 54.451 54.000 0.130 0.000 0.936 96 D CB -0.159 40.753 40.800 0.186 0.000 1.053 96 D HN -0.393 7.892 8.370 -0.023 0.071 0.507 97 K N 5.610 126.064 120.400 0.089 0.000 2.242 97 K HA -0.351 nan 4.320 nan 0.000 0.206 97 K C 0.419 177.045 176.600 0.044 0.000 1.045 97 K CA 2.410 58.735 56.287 0.063 0.000 0.930 97 K CB 0.457 32.999 32.500 0.070 0.000 0.726 97 K HN 0.030 8.332 8.250 0.118 0.019 0.462 98 E N -5.690 114.541 120.200 0.053 0.000 2.378 98 E HA 0.078 nan 4.350 nan 0.000 0.200 98 E C 0.042 176.670 176.600 0.046 0.000 0.882 98 E CA -0.171 56.255 56.400 0.042 0.000 1.061 98 E CB 1.616 31.340 29.700 0.042 0.000 1.049 98 E HN -0.433 7.954 8.360 0.069 0.014 0.494 99 G N -3.030 105.813 108.800 0.072 0.000 3.509 99 G HA2 -0.142 nan 3.960 nan 0.000 0.220 99 G HA3 -0.142 nan 3.960 nan 0.000 0.220 99 G C 0.196 175.160 174.900 0.107 0.000 0.951 99 G CA -0.115 45.036 45.100 0.085 0.000 0.844 99 G HN -0.088 8.533 8.290 0.088 -0.278 0.568 100 N N 2.667 121.419 118.700 0.088 0.000 2.341 100 N HA -0.453 nan 4.740 nan 0.000 0.204 100 N C 1.116 176.647 175.510 0.035 0.000 0.955 100 N CA 2.340 55.429 53.050 0.065 0.000 0.946 100 N CB -0.228 38.300 38.487 0.068 0.000 1.027 100 N HN 0.088 8.507 8.380 0.078 0.007 0.533 101 G N -3.123 105.703 108.800 0.044 0.000 2.157 101 G HA2 -0.368 nan 3.960 nan 0.000 0.248 101 G HA3 -0.368 nan 3.960 nan 0.000 0.248 101 G C -1.705 172.973 174.900 -0.370 0.000 0.979 101 G CA 0.143 45.117 45.100 -0.210 0.000 0.650 101 G HN 0.176 8.700 8.290 0.170 -0.132 0.529 102 T N -3.949 110.597 114.554 -0.014 0.000 2.933 102 T HA 0.739 nan 4.350 nan 0.000 0.305 102 T C -1.109 173.727 174.700 0.226 0.000 1.092 102 T CA -1.533 60.599 62.100 0.052 0.000 1.008 102 T CB 3.322 72.209 68.868 0.031 0.000 1.102 102 T HN -0.581 8.025 8.240 0.161 -0.270 0.469 103 V N 1.230 121.283 119.914 0.231 0.000 2.971 103 V HA 0.425 nan 4.120 nan 0.000 0.309 103 V C -1.032 175.136 176.094 0.123 0.000 1.130 103 V CA -1.428 60.989 62.300 0.194 0.000 0.964 103 V CB 4.268 36.226 31.823 0.225 0.000 1.029 103 V HN 0.979 9.292 8.190 0.206 0.000 0.427 104 M N 2.393 122.045 119.600 0.087 0.000 2.284 104 M HA -0.188 nan 4.480 nan 0.000 0.351 104 M C 2.021 178.349 176.300 0.047 0.000 1.443 104 M CA 1.452 56.786 55.300 0.057 0.000 1.031 104 M CB 0.173 32.797 32.600 0.039 0.000 1.893 104 M HN 0.282 8.625 8.290 0.089 0.000 0.456 105 G N 1.786 110.613 108.800 0.046 0.000 2.535 105 G HA2 -0.338 nan 3.960 nan 0.000 0.218 105 G HA3 -0.338 nan 3.960 nan 0.000 0.218 105 G C 0.223 175.139 174.900 0.026 0.000 1.122 105 G CA 1.984 47.109 45.100 0.043 0.000 0.769 105 G HN 0.787 9.104 8.290 0.045 0.000 0.549 106 A N 1.278 124.107 122.820 0.016 0.000 1.898 106 A HA -0.174 nan 4.320 nan 0.000 0.214 106 A C 1.990 179.575 177.584 0.002 0.000 1.183 106 A CA 2.502 54.541 52.037 0.004 0.000 0.622 106 A CB -0.704 18.290 19.000 -0.010 0.000 0.824 106 A HN 0.167 8.268 8.150 0.017 0.059 0.444 107 E N -0.414 119.775 120.200 -0.017 0.000 2.031 107 E HA -0.329 nan 4.350 nan 0.000 0.193 107 E C 2.469 179.011 176.600 -0.095 0.000 0.994 107 E CA 2.959 59.323 56.400 -0.060 0.000 0.800 107 E CB -0.062 29.575 29.700 -0.106 0.000 0.752 107 E HN -0.632 7.723 8.360 -0.009 0.000 0.447 108 I N -1.450 119.081 120.570 -0.065 0.000 2.151 108 I HA -0.430 nan 4.170 nan 0.000 0.243 108 I C 2.326 178.420 176.117 -0.038 0.000 1.080 108 I CA 2.780 64.050 61.300 -0.050 0.000 1.339 108 I CB -1.143 36.870 38.000 0.022 0.000 1.039 108 I HN -0.576 7.616 8.210 -0.031 0.000 0.409 109 R N -2.464 118.035 120.500 -0.003 0.000 2.105 109 R HA -0.376 nan 4.340 nan 0.000 0.239 109 R C 2.567 178.869 176.300 0.003 0.000 1.135 109 R CA 3.338 59.441 56.100 0.006 0.000 0.967 109 R CB -0.283 30.031 30.300 0.023 0.000 0.861 109 R HN -0.296 7.867 8.270 0.010 0.113 0.442 110 H N -0.038 118.978 119.070 -0.091 0.000 2.343 110 H HA -0.145 nan 4.556 nan 0.000 0.303 110 H C 2.078 177.327 175.328 -0.132 0.000 1.068 110 H CA 3.549 59.535 56.048 -0.105 0.000 1.359 110 H CB 1.174 30.866 29.762 -0.116 0.000 1.402 110 H HN -0.549 7.665 8.280 0.074 0.110 0.515 111 V N -0.342 119.319 119.914 -0.422 0.000 2.332 111 V HA -0.437 nan 4.120 nan 0.000 0.248 111 V C 1.903 177.823 176.094 -0.290 0.000 1.055 111 V CA 4.802 66.821 62.300 -0.468 0.000 1.038 111 V CB -0.713 30.823 31.823 -0.478 0.000 0.651 111 V HN 0.390 8.321 8.190 -0.265 0.100 0.450 112 L N -3.744 117.365 121.223 -0.191 0.000 2.265 112 L HA -0.283 nan 4.340 nan 0.000 0.215 112 L C 1.591 178.386 176.870 -0.125 0.000 1.117 112 L CA 3.030 57.794 54.840 -0.127 0.000 0.782 112 L CB -0.683 41.326 42.059 -0.084 0.000 0.914 112 L HN -0.577 7.549 8.230 -0.173 0.000 0.441 113 V N -4.430 115.391 119.914 -0.155 0.000 3.633 113 V HA -0.034 nan 4.120 nan 0.000 0.283 113 V C 0.257 176.250 176.094 -0.169 0.000 1.305 113 V CA 1.382 63.610 62.300 -0.119 0.000 1.153 113 V CB -1.477 30.312 31.823 -0.057 0.000 0.950 113 V HN -0.250 7.681 8.190 -0.188 0.146 0.432 114 T N -4.956 109.439 114.554 -0.266 0.000 2.992 114 T HA 0.222 nan 4.350 nan 0.000 0.255 114 T C -0.178 174.443 174.700 -0.132 0.000 0.938 114 T CA 0.165 62.137 62.100 -0.213 0.000 0.895 114 T CB 1.776 70.461 68.868 -0.306 0.000 1.221 114 T HN -0.162 7.694 8.240 -0.314 0.195 0.512 115 L N 1.471 122.618 121.223 -0.128 0.000 2.313 115 L HA 0.348 nan 4.340 nan 0.000 0.268 115 L C 0.140 176.977 176.870 -0.054 0.000 1.010 115 L CA -0.134 54.666 54.840 -0.065 0.000 0.814 115 L CB 1.110 43.150 42.059 -0.032 0.000 1.304 115 L HN -0.188 7.944 8.230 -0.164 0.000 0.441 116 G N 0.704 109.482 108.800 -0.036 0.000 2.672 116 G HA2 -0.267 nan 3.960 nan 0.000 0.324 116 G HA3 -0.267 nan 3.960 nan 0.000 0.324 116 G C -0.144 174.734 174.900 -0.036 0.000 1.286 116 G CA 0.120 45.198 45.100 -0.036 0.000 1.004 116 G HN 0.032 8.307 8.290 -0.025 0.000 0.548 117 E N 4.214 124.390 120.200 -0.040 0.000 1.979 117 E HA 0.075 nan 4.350 nan 0.000 0.285 117 E C -0.476 176.102 176.600 -0.036 0.000 1.188 117 E CA -0.926 55.454 56.400 -0.032 0.000 1.214 117 E CB -1.278 28.404 29.700 -0.030 0.000 1.210 117 E HN 0.243 8.574 8.360 -0.048 0.000 0.477 118 K N 1.649 122.026 120.400 -0.038 0.000 2.578 118 K HA -0.278 nan 4.320 nan 0.000 0.279 118 K C -0.534 176.044 176.600 -0.036 0.000 0.983 118 K CA 1.034 57.294 56.287 -0.045 0.000 1.078 118 K CB 0.389 32.864 32.500 -0.041 0.000 0.852 118 K HN -0.164 8.020 8.250 -0.035 0.045 0.490 119 M N 1.951 121.525 119.600 -0.043 0.000 2.598 119 M HA 0.232 nan 4.480 nan 0.000 0.317 119 M C 0.410 176.696 176.300 -0.022 0.000 1.201 119 M CA -2.114 53.168 55.300 -0.030 0.000 0.971 119 M CB 2.050 34.630 32.600 -0.033 0.000 1.657 119 M HN 0.439 8.597 8.290 -0.058 0.097 0.470 120 T N -0.876 113.672 114.554 -0.011 0.000 2.816 120 T HA 0.270 nan 4.350 nan 0.000 0.282 120 T C 1.388 176.086 174.700 -0.002 0.000 0.993 120 T CA -1.755 60.342 62.100 -0.004 0.000 0.994 120 T CB 1.254 70.123 68.868 0.001 0.000 1.025 120 T HN 0.000 8.382 8.240 -0.008 -0.146 0.529 121 E N 0.618 120.820 120.200 0.003 0.000 2.070 121 E HA -0.413 nan 4.350 nan 0.000 0.197 121 E C 2.122 178.727 176.600 0.009 0.000 1.004 121 E CA 3.799 60.203 56.400 0.007 0.000 0.805 121 E CB -1.075 28.631 29.700 0.010 0.000 0.744 121 E HN 0.619 8.981 8.360 0.004 0.000 0.451 122 E N -1.075 119.130 120.200 0.008 0.000 2.070 122 E HA -0.299 nan 4.350 nan 0.000 0.197 122 E C 2.724 179.331 176.600 0.011 0.000 1.004 122 E CA 2.965 59.371 56.400 0.010 0.000 0.805 122 E CB -0.852 28.854 29.700 0.010 0.000 0.744 122 E HN 0.404 8.768 8.360 0.007 0.000 0.451 123 E N -1.500 118.704 120.200 0.007 0.000 2.077 123 E HA -0.262 nan 4.350 nan 0.000 0.193 123 E C 2.801 179.403 176.600 0.005 0.000 0.989 123 E CA 2.684 59.087 56.400 0.006 0.000 0.800 123 E CB 0.165 29.864 29.700 -0.001 0.000 0.746 123 E HN -0.584 7.709 8.360 0.005 0.071 0.452 124 V N -3.368 116.547 119.914 0.002 0.000 2.358 124 V HA -0.285 nan 4.120 nan 0.000 0.246 124 V C 1.845 177.951 176.094 0.019 0.000 1.047 124 V CA 3.926 66.229 62.300 0.004 0.000 1.035 124 V CB -0.751 31.070 31.823 -0.003 0.000 0.658 124 V HN 0.203 8.392 8.190 -0.001 0.000 0.452 125 E N 0.242 120.456 120.200 0.023 0.000 2.047 125 E HA -0.349 nan 4.350 nan 0.000 0.191 125 E C 2.028 178.655 176.600 0.046 0.000 0.987 125 E CA 3.176 59.595 56.400 0.032 0.000 0.799 125 E CB -0.409 29.306 29.700 0.025 0.000 0.752 125 E HN 0.350 8.720 8.360 0.018 0.000 0.449 126 Q N -1.093 118.731 119.800 0.038 0.000 2.096 126 Q HA -0.328 nan 4.340 nan 0.000 0.204 126 Q C 2.243 178.279 176.000 0.061 0.000 0.982 126 Q CA 2.825 58.656 55.803 0.046 0.000 0.850 126 Q CB -0.152 28.607 28.738 0.034 0.000 0.901 126 Q HN -0.704 7.583 8.270 0.029 0.000 0.422 127 L N -1.350 119.898 121.223 0.041 0.000 1.994 127 L HA -0.229 nan 4.340 nan 0.000 0.208 127 L C 1.662 178.555 176.870 0.037 0.000 1.071 127 L CA 2.804 57.658 54.840 0.024 0.000 0.745 127 L CB 0.370 42.432 42.059 0.004 0.000 0.892 127 L HN -0.544 7.705 8.230 0.031 0.000 0.431 128 V N -8.734 111.220 119.914 0.068 0.000 2.426 128 V HA 0.050 nan 4.120 nan 0.000 0.242 128 V C 1.163 177.407 176.094 0.251 0.000 1.036 128 V CA 0.606 62.975 62.300 0.115 0.000 1.044 128 V CB -0.210 31.657 31.823 0.073 0.000 0.688 128 V HN -0.084 8.138 8.190 0.054 0.000 0.462 129 A N -0.063 122.855 122.820 0.164 0.000 2.587 129 A HA -0.274 nan 4.320 nan 0.000 0.233 129 A C 0.711 178.321 177.584 0.044 0.000 1.049 129 A CA 1.540 53.639 52.037 0.103 0.000 0.754 129 A CB -0.137 18.896 19.000 0.054 0.000 0.977 129 A HN 0.052 8.164 8.150 0.115 0.107 0.509 130 G N 1.471 110.233 108.800 -0.064 0.000 2.162 130 G HA2 -0.341 nan 3.960 nan 0.000 0.260 130 G HA3 -0.341 nan 3.960 nan 0.000 0.260 130 G C -0.238 174.401 174.900 -0.436 0.000 0.976 130 G CA 1.658 46.621 45.100 -0.228 0.000 0.655 130 G HN 0.673 8.953 8.290 -0.017 0.000 0.533 131 H N -2.612 116.472 119.070 0.024 0.000 2.893 131 H HA 0.166 nan 4.556 nan 0.000 0.270 131 H C -0.960 174.386 175.328 0.030 0.000 1.095 131 H CA -0.582 55.484 56.048 0.029 0.000 1.186 131 H CB 0.603 30.388 29.762 0.039 0.000 1.562 131 H HN -0.481 7.738 8.280 0.031 0.079 0.536 132 E N -1.043 119.209 120.200 0.086 0.000 2.374 132 E HA -0.021 nan 4.350 nan 0.000 0.260 132 E C -0.553 176.061 176.600 0.024 0.000 1.101 132 E CA -0.476 55.957 56.400 0.055 0.000 0.907 132 E CB 0.586 30.312 29.700 0.044 0.000 1.014 132 E HN -0.527 7.881 8.360 0.079 0.000 0.427 133 D N 0.895 121.309 120.400 0.023 0.000 2.539 133 D HA 0.130 nan 4.640 nan 0.000 0.276 133 D C 1.235 177.540 176.300 0.007 0.000 1.206 133 D CA -1.168 52.838 54.000 0.011 0.000 1.081 133 D CB 0.608 41.416 40.800 0.013 0.000 1.142 133 D HN 0.140 8.433 8.370 0.031 0.096 0.595 134 S N -2.947 112.755 115.700 0.004 0.000 2.641 134 S HA -0.164 nan 4.470 nan 0.000 0.239 134 S C -0.138 174.466 174.600 0.007 0.000 0.972 134 S CA 1.844 60.046 58.200 0.003 0.000 0.954 134 S CB -0.780 62.421 63.200 0.001 0.000 0.767 134 S HN 0.275 8.587 8.310 0.003 0.000 0.539 135 N N -0.457 118.249 118.700 0.011 0.000 2.171 135 N HA 0.076 nan 4.740 nan 0.000 0.212 135 N C -0.219 175.302 175.510 0.018 0.000 1.184 135 N CA -0.234 52.824 53.050 0.014 0.000 0.888 135 N CB 0.759 39.255 38.487 0.016 0.000 1.038 135 N HN -0.497 8.259 8.380 0.013 -0.368 0.517 136 G N -0.982 107.829 108.800 0.019 0.000 2.143 136 G HA2 -0.476 nan 3.960 nan 0.000 0.248 136 G HA3 -0.476 nan 3.960 nan 0.000 0.248 136 G C -1.252 173.668 174.900 0.034 0.000 0.991 136 G CA 0.669 45.783 45.100 0.024 0.000 0.689 136 G HN -0.175 8.049 8.290 0.016 0.076 0.522 137 C N 0.701 120.024 119.300 0.038 0.000 2.369 137 C HA 0.584 nan 4.460 nan 0.000 0.358 137 C C -0.054 174.973 174.990 0.061 0.000 1.274 137 C CA 0.231 59.280 59.018 0.052 0.000 1.935 137 C CB 0.088 27.857 27.740 0.048 0.000 2.431 137 C HN -0.084 8.428 8.230 0.031 -0.263 0.545 138 I N 4.355 124.975 120.570 0.083 0.000 2.416 138 I HA -0.007 nan 4.170 nan 0.000 0.288 138 I C -1.259 174.916 176.117 0.096 0.000 1.051 138 I CA 0.016 61.377 61.300 0.102 0.000 1.375 138 I CB 0.381 38.454 38.000 0.122 0.000 1.407 138 I HN 0.935 9.198 8.210 0.088 0.000 0.516 139 N N 6.907 125.638 118.700 0.053 0.000 2.470 139 N HA -0.082 nan 4.740 nan 0.000 0.268 139 N C 0.850 176.355 175.510 -0.008 0.000 1.136 139 N CA 0.108 53.132 53.050 -0.043 0.000 0.961 139 N CB 1.548 39.998 38.487 -0.061 0.000 1.067 139 N HN 0.006 8.425 8.380 0.065 0.000 0.468 140 Y N 2.765 123.109 120.300 0.075 0.000 2.314 140 Y HA -0.254 nan 4.550 nan 0.000 0.293 140 Y C 1.525 177.483 175.900 0.097 0.000 1.129 140 Y CA 2.196 60.338 58.100 0.070 0.000 1.201 140 Y CB -0.481 38.011 38.460 0.054 0.000 0.999 140 Y HN -0.200 7.770 8.280 -0.517 0.000 0.541 141 E N -0.261 119.920 120.200 -0.030 0.000 2.070 141 E HA -0.422 nan 4.350 nan 0.000 0.197 141 E C 2.641 179.417 176.600 0.292 0.000 1.004 141 E CA 2.835 59.348 56.400 0.188 0.000 0.805 141 E CB -0.956 28.817 29.700 0.121 0.000 0.744 141 E HN -0.029 8.161 8.360 -0.360 -0.046 0.451 142 E N -2.109 118.181 120.200 0.149 0.000 2.204 142 E HA -0.177 nan 4.350 nan 0.000 0.194 142 E C 2.476 179.141 176.600 0.108 0.000 0.989 142 E CA 1.554 58.029 56.400 0.125 0.000 0.824 142 E CB -0.596 29.157 29.700 0.088 0.000 0.756 142 E HN -0.129 8.623 8.360 0.081 -0.343 0.477 143 L N 0.363 121.646 121.223 0.099 0.000 2.093 143 L HA -0.250 nan 4.340 nan 0.000 0.208 143 L C 1.869 178.789 176.870 0.084 0.000 1.085 143 L CA 3.038 57.896 54.840 0.030 0.000 0.755 143 L CB -0.198 41.894 42.059 0.055 0.000 0.904 143 L HN -0.396 7.771 8.230 0.125 0.137 0.435 144 V N -0.237 119.788 119.914 0.186 0.000 2.261 144 V HA -0.544 nan 4.120 nan 0.000 0.246 144 V C 2.257 178.533 176.094 0.304 0.000 1.047 144 V CA 4.643 67.094 62.300 0.253 0.000 1.015 144 V CB -0.891 31.084 31.823 0.252 0.000 0.642 144 V HN 0.134 8.444 8.190 0.215 0.009 0.446 145 R N -1.777 118.929 120.500 0.343 0.000 2.117 145 R HA -0.419 nan 4.340 nan 0.000 0.243 145 R C 2.286 178.651 176.300 0.108 0.000 1.143 145 R CA 3.263 59.482 56.100 0.199 0.000 0.968 145 R CB -0.266 30.075 30.300 0.068 0.000 0.863 145 R HN -0.532 7.990 8.270 0.419 0.000 0.444 146 M N -0.249 119.396 119.600 0.073 0.000 2.080 146 M HA -0.271 nan 4.480 nan 0.000 0.260 146 M C 1.942 178.263 176.300 0.035 0.000 1.068 146 M CA 3.106 58.417 55.300 0.018 0.000 1.109 146 M CB -0.276 32.273 32.600 -0.085 0.000 1.342 146 M HN -0.007 8.215 8.290 0.084 0.118 0.405 147 V N -4.997 114.952 119.914 0.058 0.000 2.626 147 V HA -0.224 nan 4.120 nan 0.000 0.252 147 V C 1.959 178.118 176.094 0.108 0.000 1.067 147 V CA 1.883 64.226 62.300 0.073 0.000 1.081 147 V CB -0.521 31.344 31.823 0.071 0.000 0.686 147 V HN -0.436 7.794 8.190 0.067 0.000 0.468 148 L N -0.042 121.263 121.223 0.137 0.000 1.961 148 L HA -0.203 nan 4.340 nan 0.000 0.209 148 L C 1.916 178.833 176.870 0.078 0.000 1.075 148 L CA 2.430 57.343 54.840 0.122 0.000 0.749 148 L CB 0.201 42.340 42.059 0.133 0.000 0.890 148 L HN -0.536 7.702 8.230 0.160 0.087 0.433 149 S N -0.709 115.027 115.700 0.060 0.000 4.120 149 S HA -0.078 nan 4.470 nan 0.000 0.196 149 S C -0.811 173.813 174.600 0.041 0.000 1.447 149 S CA 0.274 58.499 58.200 0.042 0.000 0.939 149 S CB -1.227 61.989 63.200 0.026 0.000 1.496 149 S HN -0.438 7.911 8.310 0.064 0.000 0.460 150 G N 0.000 108.828 108.800 0.046 0.000 5.446 150 G HA2 0.000 nan 3.960 nan 0.000 0.244 150 G HA3 0.000 nan 3.960 nan 0.000 0.244 150 G CA 0.000 45.126 45.100 0.043 0.000 0.502 150 G HN 0.000 8.273 8.290 0.051 0.048 0.925