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 1e31_1_B DATA FIRST_RESID 5 DATA SEQUENCE TLPPAWQPFL KDHRISTFKN WPFLEGCACT PERMAEAGFI HCPTENEPDL DATA SEQUENCE AQCFFCFKEL EGWEPDDDPI EEHKKHSSGC AFLSVKKQFE ELTLGEFLKL DATA SEQUENCE DRERAKNKIA KETNNKKKEF EETAKKVRRA IEQLAAMD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.735 174.700 0.058 0.000 1.109 5 T CA 0.000 62.127 62.100 0.046 0.000 1.349 5 T CB 0.000 68.891 68.868 0.038 0.000 0.612 6 L N 1.338 122.613 121.223 0.087 0.000 2.621 6 L HA 0.188 4.528 4.340 -0.000 0.000 0.313 6 L C -1.628 175.296 176.870 0.090 0.000 1.277 6 L CA -1.056 53.875 54.840 0.151 0.000 0.857 6 L CB -0.550 41.647 42.059 0.229 0.000 1.093 6 L HN 0.169 nan 8.230 nan 0.000 0.527 7 P HA 0.089 nan 4.420 nan 0.000 0.271 7 P C -2.030 175.247 177.300 -0.038 0.000 1.218 7 P CA -1.450 61.608 63.100 -0.071 0.000 0.780 7 P CB 0.282 31.827 31.700 -0.258 0.000 0.901 8 P HA -0.319 nan 4.420 nan 0.000 0.222 8 P C 1.362 178.662 177.300 -0.000 0.000 1.159 8 P CA 2.411 65.496 63.100 -0.025 0.000 0.920 8 P CB -0.629 31.063 31.700 -0.015 0.000 0.793 9 A N -1.717 121.096 122.820 -0.012 0.000 2.076 9 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 9 A C 1.884 179.694 177.584 0.375 0.000 1.160 9 A CA 1.403 53.496 52.037 0.094 0.000 0.653 9 A CB -1.484 17.515 19.000 -0.002 0.000 0.801 9 A HN 0.263 nan 8.150 nan 0.000 0.455 10 W N -0.359 121.053 121.300 0.185 0.000 3.211 10 W HA 0.167 4.826 4.660 -0.000 0.000 0.292 10 W C 1.943 178.565 176.519 0.171 0.000 1.268 10 W CA -0.092 57.462 57.345 0.348 0.000 1.702 10 W CB -0.598 29.071 29.460 0.348 0.000 1.092 10 W HN 0.497 nan 8.180 nan 0.000 0.643 11 Q N 0.313 120.181 119.800 0.114 0.000 2.170 11 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 11 Q C -0.647 175.107 176.000 -0.410 0.000 0.976 11 Q CA 1.180 56.833 55.803 -0.250 0.000 0.858 11 Q CB -1.515 26.899 28.738 -0.541 0.000 0.907 11 Q HN 0.166 nan 8.270 nan 0.000 0.433 12 P HA -0.118 nan 4.420 nan 0.000 0.228 12 P C 0.489 177.359 177.300 -0.717 0.000 1.151 12 P CA 0.950 63.852 63.100 -0.330 0.000 0.770 12 P CB -0.175 31.482 31.700 -0.072 0.000 0.786 13 F N -1.019 118.650 119.950 -0.468 0.000 2.502 13 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 13 F C 1.193 176.660 175.800 -0.556 0.000 1.111 13 F CA 0.528 58.222 58.000 -0.511 0.000 1.445 13 F CB -0.335 38.576 39.000 -0.149 0.000 1.081 13 F HN -0.203 nan 8.300 nan 0.000 0.558 14 L N 0.955 121.964 121.223 -0.357 0.000 2.278 14 L HA 0.111 4.451 4.340 -0.000 0.000 0.287 14 L C 1.603 178.381 176.870 -0.154 0.000 1.072 14 L CA -0.195 54.479 54.840 -0.277 0.000 0.819 14 L CB 0.995 42.919 42.059 -0.226 0.000 1.176 14 L HN 0.018 nan 8.230 nan 0.000 0.435 15 K N 2.029 122.370 120.400 -0.098 0.000 2.059 15 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 15 K C 1.092 177.670 176.600 -0.037 0.000 1.050 15 K CA 2.179 58.432 56.287 -0.057 0.000 0.927 15 K CB 0.201 32.695 32.500 -0.009 0.000 0.714 15 K HN 0.669 nan 8.250 nan 0.000 0.447 16 D N -0.508 119.878 120.400 -0.023 0.000 2.149 16 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 16 D C 1.854 178.157 176.300 0.004 0.000 0.990 16 D CA 0.974 54.968 54.000 -0.011 0.000 0.839 16 D CB -0.394 40.403 40.800 -0.005 0.000 0.948 16 D HN 0.404 nan 8.370 nan 0.000 0.460 17 H N 1.502 120.530 119.070 -0.069 0.000 2.293 17 H HA -0.013 4.542 4.556 -0.000 0.000 0.300 17 H C 2.020 177.332 175.328 -0.027 0.000 1.082 17 H CA 1.387 57.404 56.048 -0.051 0.000 1.308 17 H CB 0.253 29.968 29.762 -0.077 0.000 1.375 17 H HN 0.067 nan 8.280 nan 0.000 0.495 18 R N 0.042 120.585 120.500 0.072 0.000 2.091 18 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 18 R C 2.740 179.136 176.300 0.159 0.000 1.136 18 R CA 1.438 57.587 56.100 0.083 0.000 0.959 18 R CB -0.273 30.036 30.300 0.016 0.000 0.856 18 R HN 0.355 nan 8.270 nan 0.000 0.437 19 I N 1.194 121.804 120.570 0.066 0.000 2.163 19 I HA -0.307 3.862 4.170 -0.000 0.000 0.243 19 I C 2.556 178.751 176.117 0.130 0.000 1.085 19 I CA 1.780 63.102 61.300 0.038 0.000 1.347 19 I CB -0.404 37.561 38.000 -0.058 0.000 1.044 19 I HN 0.256 nan 8.210 nan 0.000 0.408 20 S N -0.234 115.478 115.700 0.019 0.000 2.507 20 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 20 S C 1.912 176.501 174.600 -0.018 0.000 0.988 20 S CA 1.285 59.474 58.200 -0.019 0.000 0.944 20 S CB -0.991 62.144 63.200 -0.108 0.000 0.762 20 S HN 0.616 nan 8.310 nan 0.000 0.526 21 T N -1.695 112.852 114.554 -0.013 0.000 3.085 21 T HA 0.182 4.532 4.350 -0.000 0.000 0.263 21 T C 0.141 174.776 174.700 -0.109 0.000 1.127 21 T CA -0.157 61.883 62.100 -0.101 0.000 1.103 21 T CB -0.837 67.934 68.868 -0.162 0.000 0.921 21 T HN 0.289 nan 8.240 nan 0.000 0.510 22 F N 2.385 122.311 119.950 -0.039 0.000 2.464 22 F HA 0.570 5.097 4.527 -0.000 0.000 0.353 22 F C 0.456 176.287 175.800 0.053 0.000 1.191 22 F CA -1.123 56.841 58.000 -0.060 0.000 1.147 22 F CB 0.627 39.462 39.000 -0.275 0.000 1.294 22 F HN -0.046 nan 8.300 nan 0.000 0.583 23 K N 2.881 123.443 120.400 0.270 0.000 2.307 23 K HA 0.347 4.667 4.320 -0.000 0.000 0.263 23 K C -0.057 176.700 176.600 0.261 0.000 0.973 23 K CA -0.515 55.900 56.287 0.212 0.000 0.846 23 K CB 0.341 32.928 32.500 0.143 0.000 1.100 23 K HN 0.594 nan 8.250 nan 0.000 0.438 24 N N 2.797 121.605 118.700 0.180 0.000 2.756 24 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 24 N C -1.456 174.150 175.510 0.161 0.000 1.062 24 N CA 0.354 53.486 53.050 0.137 0.000 0.696 24 N CB -0.453 38.105 38.487 0.118 0.000 0.946 24 N HN 0.577 nan 8.380 nan 0.000 0.548 25 W N 2.327 123.589 121.300 -0.063 0.000 2.358 25 W HA 0.174 4.834 4.660 -0.000 0.000 0.307 25 W C -1.455 174.953 176.519 -0.185 0.000 1.203 25 W CA -1.804 55.459 57.345 -0.137 0.000 1.279 25 W CB 0.724 30.158 29.460 -0.044 0.000 1.264 25 W HN 0.155 nan 8.180 nan 0.000 0.474 26 P HA -0.251 nan 4.420 nan 0.000 0.216 26 P C 0.198 176.954 177.300 -0.907 0.000 1.157 26 P CA 1.477 64.001 63.100 -0.960 0.000 0.880 26 P CB -0.109 30.755 31.700 -1.393 0.000 0.791 27 F N -0.033 119.630 119.950 -0.478 0.000 2.434 27 F HA 0.204 4.730 4.527 -0.000 0.000 0.358 27 F C 1.197 177.047 175.800 0.083 0.000 1.136 27 F CA -0.533 57.387 58.000 -0.134 0.000 1.157 27 F CB -0.389 38.562 39.000 -0.080 0.000 1.167 27 F HN -0.210 nan 8.300 nan 0.000 0.539 28 L N 1.412 122.719 121.223 0.140 0.000 2.836 28 L HA 0.359 4.699 4.340 -0.000 0.000 0.216 28 L C 1.866 178.789 176.870 0.088 0.000 1.861 28 L CA -0.444 54.462 54.840 0.110 0.000 2.145 28 L CB -0.324 41.766 42.059 0.052 0.000 2.671 28 L HN 0.422 nan 8.230 nan 0.000 0.594 29 E N 0.431 120.662 120.200 0.051 0.000 2.332 29 E HA -0.312 4.038 4.350 -0.000 0.000 0.243 29 E C 1.371 177.997 176.600 0.043 0.000 1.088 29 E CA 2.177 58.599 56.400 0.037 0.000 1.048 29 E CB -0.580 29.135 29.700 0.024 0.000 0.911 29 E HN 0.792 nan 8.360 nan 0.000 0.487 30 G N -0.344 108.486 108.800 0.050 0.000 3.026 30 G HA2 0.071 4.031 3.960 -0.000 0.000 0.208 30 G HA3 0.071 4.031 3.960 -0.000 0.000 0.208 30 G C 0.407 175.346 174.900 0.064 0.000 1.169 30 G CA 0.010 45.140 45.100 0.049 0.000 0.788 30 G HN 0.150 nan 8.290 nan 0.000 0.533 31 C N -1.512 117.841 119.300 0.089 0.000 2.407 31 C HA 0.735 5.195 4.460 -0.000 0.000 0.366 31 C C 1.959 176.983 174.990 0.057 0.000 1.213 31 C CA 0.023 59.095 59.018 0.091 0.000 2.011 31 C CB 1.519 29.363 27.740 0.173 0.000 2.306 31 C HN 0.343 nan 8.230 nan 0.000 0.527 32 A N 0.093 122.930 122.820 0.028 0.000 1.903 32 A HA -0.019 4.301 4.320 -0.000 0.000 0.213 32 A C 1.398 178.989 177.584 0.012 0.000 1.185 32 A CA 1.392 53.440 52.037 0.018 0.000 0.628 32 A CB -0.718 18.292 19.000 0.016 0.000 0.830 32 A HN 1.134 nan 8.150 nan 0.000 0.446 33 C N -0.089 119.208 119.300 -0.003 0.000 2.874 33 C HA 0.544 5.004 4.460 -0.000 0.000 0.523 33 C C 0.822 175.874 174.990 0.103 0.000 1.234 33 C CA -0.851 58.157 59.018 -0.016 0.000 1.485 33 C CB -2.425 25.271 27.740 -0.074 0.000 1.916 33 C HN 0.358 nan 8.230 nan 0.000 0.630 34 T N 2.579 117.154 114.554 0.036 0.000 2.766 34 T HA 0.219 4.569 4.350 -0.000 0.000 0.295 34 T C -1.053 173.468 174.700 -0.299 0.000 1.024 34 T CA -0.355 61.763 62.100 0.030 0.000 1.018 34 T CB 0.873 69.739 68.868 -0.003 0.000 1.002 34 T HN 0.254 nan 8.240 nan 0.000 0.532 35 P HA -0.048 nan 4.420 nan 0.000 0.215 35 P C 1.247 178.055 177.300 -0.819 0.000 1.153 35 P CA 1.177 63.621 63.100 -1.094 0.000 0.853 35 P CB 0.160 31.419 31.700 -0.736 0.000 0.788 36 E N -0.985 118.973 120.200 -0.404 0.000 2.077 36 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 36 E C 2.222 178.704 176.600 -0.196 0.000 0.989 36 E CA 0.767 57.020 56.400 -0.246 0.000 0.800 36 E CB -0.226 29.393 29.700 -0.136 0.000 0.746 36 E HN -0.032 nan 8.360 nan 0.000 0.452 37 R N 0.190 120.582 120.500 -0.180 0.000 2.148 37 R HA -0.014 4.325 4.340 -0.000 0.000 0.223 37 R C 2.022 178.269 176.300 -0.088 0.000 1.088 37 R CA 0.855 56.899 56.100 -0.093 0.000 0.985 37 R CB -0.153 30.110 30.300 -0.061 0.000 0.880 37 R HN 0.233 nan 8.270 nan 0.000 0.451 38 M N -0.658 118.777 119.600 -0.275 0.000 2.098 38 M HA -0.002 4.478 4.480 -0.000 0.000 0.262 38 M C 2.262 178.566 176.300 0.007 0.000 1.072 38 M CA 1.605 56.766 55.300 -0.232 0.000 1.133 38 M CB -1.207 30.912 32.600 -0.801 0.000 1.344 38 M HN 0.065 nan 8.290 nan 0.000 0.414 39 A N 0.047 122.750 122.820 -0.195 0.000 1.883 39 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 39 A C 2.042 179.650 177.584 0.040 0.000 1.186 39 A CA 2.183 54.204 52.037 -0.027 0.000 0.624 39 A CB -0.831 18.107 19.000 -0.103 0.000 0.822 39 A HN 0.500 nan 8.150 nan 0.000 0.444 40 E N 0.485 120.699 120.200 0.024 0.000 2.219 40 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 40 E C 1.414 178.138 176.600 0.207 0.000 0.998 40 E CA 1.500 57.953 56.400 0.088 0.000 0.818 40 E CB -0.386 29.336 29.700 0.037 0.000 0.741 40 E HN 0.497 nan 8.360 nan 0.000 0.477 41 A N -1.184 121.779 122.820 0.238 0.000 2.379 41 A HA 0.532 4.852 4.320 -0.000 0.000 0.236 41 A C 1.615 179.371 177.584 0.288 0.000 1.272 41 A CA 0.608 52.848 52.037 0.338 0.000 0.886 41 A CB -0.455 18.793 19.000 0.412 0.000 0.962 41 A HN 0.483 nan 8.150 nan 0.000 0.504 42 G N -1.397 107.493 108.800 0.150 0.000 2.217 42 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.246 42 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.246 42 G C 0.025 174.866 174.900 -0.098 0.000 0.990 42 G CA 0.061 45.078 45.100 -0.138 0.000 0.627 42 G HN 0.321 nan 8.290 nan 0.000 0.522 43 F N 0.738 120.783 119.950 0.158 0.000 2.459 43 F HA 0.680 5.207 4.527 -0.000 0.000 0.346 43 F C 1.062 176.954 175.800 0.154 0.000 1.128 43 F CA -0.269 57.810 58.000 0.130 0.000 1.268 43 F CB 0.672 39.735 39.000 0.106 0.000 1.161 43 F HN 0.032 nan 8.300 nan 0.000 0.583 44 I N 1.346 122.074 120.570 0.262 0.000 2.785 44 I HA 0.193 4.363 4.170 -0.000 0.000 0.302 44 I C -1.051 174.931 176.117 -0.225 0.000 1.069 44 I CA -0.984 60.328 61.300 0.021 0.000 1.045 44 I CB 2.003 40.046 38.000 0.072 0.000 1.236 44 I HN 0.460 nan 8.210 nan 0.000 0.429 45 H N 5.191 123.796 119.070 -0.774 0.000 2.741 45 H HA 0.358 4.914 4.556 -0.000 0.000 0.282 45 H C -0.886 174.276 175.328 -0.277 0.000 1.122 45 H CA -1.067 54.542 56.048 -0.731 0.000 1.293 45 H CB 0.382 29.433 29.762 -1.185 0.000 1.415 45 H HN 0.534 nan 8.280 nan 0.000 0.472 46 C N 7.131 126.276 119.300 -0.258 0.000 2.492 46 C HA 0.529 4.989 4.460 -0.000 0.000 0.284 46 C C -2.820 172.046 174.990 -0.207 0.000 1.082 46 C CA -2.103 56.795 59.018 -0.201 0.000 1.555 46 C CB -0.019 27.693 27.740 -0.046 0.000 1.798 46 C HN 0.580 nan 8.230 nan 0.000 0.413 47 P HA 0.451 nan 4.420 nan 0.000 0.286 47 P C 0.278 177.531 177.300 -0.080 0.000 1.261 47 P CA 0.517 63.502 63.100 -0.192 0.000 0.821 47 P CB 1.988 33.517 31.700 -0.284 0.000 1.013 48 T N -0.252 114.291 114.554 -0.018 0.000 2.849 48 T HA 0.347 4.697 4.350 -0.000 0.000 0.272 48 T C 1.014 175.715 174.700 0.002 0.000 1.046 48 T CA -0.206 61.890 62.100 -0.006 0.000 0.983 48 T CB 0.367 69.240 68.868 0.009 0.000 1.721 48 T HN 0.221 nan 8.240 nan 0.000 0.594 49 E N 0.553 120.756 120.200 0.005 0.000 2.079 49 E HA 0.143 4.493 4.350 -0.000 0.000 0.191 49 E C 2.214 178.821 176.600 0.013 0.000 0.961 49 E CA 0.331 56.735 56.400 0.007 0.000 0.823 49 E CB -0.307 29.395 29.700 0.003 0.000 0.789 49 E HN 0.494 nan 8.360 nan 0.000 0.459 50 N N 1.222 119.929 118.700 0.013 0.000 2.205 50 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 50 N C -0.180 175.345 175.510 0.025 0.000 1.015 50 N CA 1.043 54.102 53.050 0.015 0.000 0.862 50 N CB -0.012 38.482 38.487 0.012 0.000 0.986 50 N HN 0.225 nan 8.380 nan 0.000 0.429 51 E N -0.006 120.216 120.200 0.037 0.000 2.235 51 E HA 0.215 4.565 4.350 -0.000 0.000 0.252 51 E C -1.955 174.695 176.600 0.084 0.000 0.886 51 E CA -1.699 54.739 56.400 0.064 0.000 0.767 51 E CB 2.322 32.066 29.700 0.075 0.000 1.205 51 E HN 0.131 nan 8.360 nan 0.000 0.421 52 P HA -0.009 nan 4.420 nan 0.000 0.245 52 P C 0.192 177.635 177.300 0.239 0.000 1.203 52 P CA 0.529 63.694 63.100 0.109 0.000 0.792 52 P CB 0.464 32.199 31.700 0.059 0.000 0.997 53 D N -0.316 120.251 120.400 0.279 0.000 2.643 53 D HA 0.087 4.727 4.640 -0.000 0.000 0.244 53 D C 0.118 176.839 176.300 0.701 0.000 1.257 53 D CA -0.825 53.458 54.000 0.470 0.000 0.831 53 D CB -0.634 40.321 40.800 0.257 0.000 1.043 53 D HN 0.012 nan 8.370 nan 0.000 0.488 54 L N 1.403 122.917 121.223 0.485 0.000 2.410 54 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 54 L C -0.385 176.742 176.870 0.428 0.000 1.152 54 L CA -0.036 55.035 54.840 0.385 0.000 0.855 54 L CB 0.871 43.040 42.059 0.183 0.000 1.129 54 L HN 0.254 nan 8.230 nan 0.000 0.463 55 A N 5.748 128.823 122.820 0.424 0.000 2.393 55 A HA 0.658 4.977 4.320 -0.000 0.000 0.306 55 A C -1.130 176.674 177.584 0.365 0.000 1.050 55 A CA -0.574 51.639 52.037 0.294 0.000 0.724 55 A CB 1.336 20.387 19.000 0.085 0.000 1.248 55 A HN 0.689 nan 8.150 nan 0.000 0.424 56 Q N 1.348 121.377 119.800 0.382 0.000 2.337 56 Q HA 0.447 4.787 4.340 -0.000 0.000 0.270 56 Q C -0.922 175.248 176.000 0.284 0.000 1.043 56 Q CA -0.594 55.428 55.803 0.366 0.000 0.794 56 Q CB 1.939 30.809 28.738 0.220 0.000 1.281 56 Q HN 0.974 nan 8.270 nan 0.000 0.446 57 C N 5.675 125.004 119.300 0.049 0.000 2.651 57 C HA 0.118 4.578 4.460 -0.000 0.000 0.410 57 C C 1.707 176.471 174.990 -0.376 0.000 1.372 57 C CA -0.308 58.496 59.018 -0.356 0.000 1.707 57 C CB -1.441 25.986 27.740 -0.523 0.000 2.501 57 C HN 0.945 nan 8.230 nan 0.000 0.598 58 F N 4.498 124.193 119.950 -0.425 0.000 2.494 58 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 58 F C 1.154 176.497 175.800 -0.761 0.000 1.106 58 F CA 0.860 58.571 58.000 -0.482 0.000 1.452 58 F CB -0.759 38.010 39.000 -0.386 0.000 1.085 58 F HN 0.590 nan 8.300 nan 0.000 0.569 59 F N 0.560 119.346 119.950 -1.940 0.000 2.480 59 F HA 0.054 4.581 4.527 -0.000 0.000 0.280 59 F C 2.461 177.620 175.800 -1.068 0.000 1.002 59 F CA 0.898 57.899 58.000 -1.666 0.000 1.325 59 F CB -0.460 37.605 39.000 -1.559 0.000 1.134 59 F HN 0.160 nan 8.300 nan 0.000 0.646 60 C N -2.021 116.951 119.300 -0.546 0.000 2.674 60 C HA 0.309 4.769 4.460 -0.000 0.000 0.276 60 C C 1.234 176.193 174.990 -0.052 0.000 1.300 60 C CA -0.160 58.748 59.018 -0.184 0.000 1.732 60 C CB -1.104 26.676 27.740 0.067 0.000 2.076 60 C HN 0.569 nan 8.230 nan 0.000 0.548 61 F N -0.580 119.317 119.950 -0.088 0.000 2.411 61 F HA -0.105 4.422 4.527 -0.000 0.000 0.393 61 F C 0.668 176.476 175.800 0.013 0.000 0.576 61 F CA 0.806 58.779 58.000 -0.044 0.000 1.609 61 F CB -2.022 36.945 39.000 -0.054 0.000 2.186 61 F HN 0.298 nan 8.300 nan 0.000 0.274 62 K N 2.501 122.980 120.400 0.131 0.000 2.485 62 K HA 0.252 4.572 4.320 -0.000 0.000 0.277 62 K C 0.192 176.901 176.600 0.182 0.000 0.990 62 K CA 0.599 56.969 56.287 0.138 0.000 0.994 62 K CB 0.428 33.002 32.500 0.123 0.000 0.906 62 K HN 0.343 nan 8.250 nan 0.000 0.488 63 E N 3.383 123.679 120.200 0.160 0.000 2.221 63 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 63 E C -0.865 175.807 176.600 0.119 0.000 0.933 63 E CA -0.872 55.634 56.400 0.177 0.000 0.809 63 E CB 1.427 31.204 29.700 0.129 0.000 1.190 63 E HN 0.345 nan 8.360 nan 0.000 0.406 64 L N 1.967 123.282 121.223 0.153 0.000 2.526 64 L HA 0.373 4.713 4.340 -0.000 0.000 0.263 64 L C -0.906 176.006 176.870 0.070 0.000 0.943 64 L CA -0.852 53.973 54.840 -0.024 0.000 0.859 64 L CB 1.900 43.880 42.059 -0.131 0.000 1.313 64 L HN 0.629 nan 8.230 nan 0.000 0.406 65 E N 0.917 121.039 120.200 -0.130 0.000 2.410 65 E HA 0.788 5.138 4.350 -0.000 0.000 0.269 65 E C 0.092 176.546 176.600 -0.243 0.000 0.937 65 E CA -0.446 55.955 56.400 0.000 0.000 0.793 65 E CB 1.934 31.685 29.700 0.085 0.000 1.314 65 E HN 0.732 nan 8.360 nan 0.000 0.447 66 G N 0.391 109.172 108.800 -0.032 0.000 2.470 66 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.286 66 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.286 66 G C -1.247 173.562 174.900 -0.152 0.000 1.115 66 G CA -0.166 44.898 45.100 -0.060 0.000 1.122 66 G HN 0.313 nan 8.290 nan 0.000 0.522 67 W N 0.520 121.844 121.300 0.040 0.000 2.469 67 W HA 0.598 5.258 4.660 -0.000 0.000 0.320 67 W C 0.701 177.057 176.519 -0.272 0.000 1.086 67 W CA -0.769 56.524 57.345 -0.087 0.000 1.211 67 W CB 0.957 30.389 29.460 -0.047 0.000 1.298 67 W HN 0.555 nan 8.180 nan 0.000 0.525 68 E N 3.860 123.997 120.200 -0.105 0.000 2.191 68 E HA 0.347 4.697 4.350 -0.000 0.000 0.274 68 E C -1.803 174.527 176.600 -0.451 0.000 0.948 68 E CA -2.031 54.248 56.400 -0.201 0.000 0.802 68 E CB 2.207 31.879 29.700 -0.047 0.000 1.137 68 E HN 0.095 nan 8.360 nan 0.000 0.397 69 P HA -0.247 nan 4.420 nan 0.000 0.220 69 P C 0.055 177.274 177.300 -0.135 0.000 1.144 69 P CA 1.688 64.613 63.100 -0.292 0.000 0.808 69 P CB -0.027 31.718 31.700 0.075 0.000 0.763 70 D N -2.429 117.920 120.400 -0.084 0.000 2.402 70 D HA 0.069 4.709 4.640 -0.000 0.000 0.216 70 D C -0.124 176.180 176.300 0.006 0.000 1.128 70 D CA -0.452 53.535 54.000 -0.022 0.000 0.833 70 D CB -0.493 40.306 40.800 -0.002 0.000 0.971 70 D HN -0.028 nan 8.370 nan 0.000 0.503 71 D N 0.883 121.294 120.400 0.017 0.000 2.345 71 D HA 0.162 4.802 4.640 -0.000 0.000 0.247 71 D C -0.562 175.820 176.300 0.136 0.000 1.108 71 D CA -0.037 54.031 54.000 0.113 0.000 0.894 71 D CB 1.185 42.138 40.800 0.254 0.000 1.203 71 D HN 0.105 nan 8.370 nan 0.000 0.430 72 D N 1.583 122.075 120.400 0.152 0.000 2.412 72 D HA 0.220 4.860 4.640 -0.000 0.000 0.224 72 D C -1.840 174.606 176.300 0.243 0.000 1.093 72 D CA -2.099 51.989 54.000 0.147 0.000 0.850 72 D CB 1.496 42.359 40.800 0.106 0.000 1.046 72 D HN -0.104 nan 8.370 nan 0.000 0.507 73 P HA -0.202 nan 4.420 nan 0.000 0.218 73 P C 1.403 179.006 177.300 0.505 0.000 1.154 73 P CA 1.157 64.484 63.100 0.378 0.000 0.872 73 P CB 0.211 32.043 31.700 0.220 0.000 0.790 74 I N -1.191 119.572 120.570 0.323 0.000 2.252 74 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 74 I C 2.494 178.751 176.117 0.234 0.000 1.102 74 I CA 1.373 62.831 61.300 0.263 0.000 1.385 74 I CB -0.493 37.584 38.000 0.128 0.000 1.064 74 I HN -0.039 nan 8.210 nan 0.000 0.414 75 E N 1.304 121.618 120.200 0.191 0.000 2.031 75 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 75 E C 2.032 178.726 176.600 0.157 0.000 0.994 75 E CA 1.520 57.999 56.400 0.133 0.000 0.800 75 E CB -0.041 29.718 29.700 0.098 0.000 0.752 75 E HN 0.274 nan 8.360 nan 0.000 0.447 76 E N -0.035 120.307 120.200 0.237 0.000 2.049 76 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 76 E C 2.235 179.035 176.600 0.333 0.000 1.007 76 E CA 1.755 58.299 56.400 0.239 0.000 0.809 76 E CB -0.891 29.029 29.700 0.367 0.000 0.749 76 E HN 0.622 nan 8.360 nan 0.000 0.450 77 H N 0.781 120.098 119.070 0.412 0.000 2.387 77 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 77 H C 1.990 177.430 175.328 0.187 0.000 1.099 77 H CA 1.400 57.686 56.048 0.397 0.000 1.315 77 H CB 0.280 30.273 29.762 0.384 0.000 1.380 77 H HN 0.015 nan 8.280 nan 0.000 0.513 78 K N 0.238 120.786 120.400 0.247 0.000 2.147 78 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 78 K C 2.088 178.728 176.600 0.067 0.000 1.049 78 K CA 1.243 57.589 56.287 0.098 0.000 0.936 78 K CB 0.143 32.668 32.500 0.041 0.000 0.722 78 K HN 0.387 nan 8.250 nan 0.000 0.446 79 K N -0.116 120.286 120.400 0.004 0.000 2.005 79 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 79 K C 1.734 178.263 176.600 -0.117 0.000 1.044 79 K CA 0.877 57.080 56.287 -0.140 0.000 0.942 79 K CB -0.135 32.151 32.500 -0.358 0.000 0.727 79 K HN 0.198 nan 8.250 nan 0.000 0.439 80 H N -0.312 118.841 119.070 0.139 0.000 2.563 80 H HA 0.096 4.652 4.556 -0.000 0.000 0.272 80 H C 0.160 175.573 175.328 0.142 0.000 1.005 80 H CA 0.598 56.718 56.048 0.119 0.000 1.171 80 H CB 0.344 30.168 29.762 0.102 0.000 1.351 80 H HN 0.023 nan 8.280 nan 0.000 0.602 81 S N -0.054 115.796 115.700 0.250 0.000 2.856 81 S HA 0.030 4.500 4.470 -0.000 0.000 0.140 81 S C 0.912 175.631 174.600 0.198 0.000 0.931 81 S CA 0.057 58.394 58.200 0.228 0.000 0.993 81 S CB -0.590 62.769 63.200 0.267 0.000 1.688 81 S HN 0.336 nan 8.310 nan 0.000 0.529 82 S N 0.417 116.190 115.700 0.123 0.000 2.474 82 S HA 0.034 4.504 4.470 -0.000 0.000 0.235 82 S C 1.827 176.463 174.600 0.060 0.000 0.997 82 S CA 0.958 59.202 58.200 0.073 0.000 0.949 82 S CB -0.382 62.846 63.200 0.046 0.000 0.766 82 S HN 0.792 nan 8.310 nan 0.000 0.517 83 G N 0.271 109.121 108.800 0.083 0.000 2.712 83 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.212 83 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.212 83 G C 0.509 175.465 174.900 0.094 0.000 1.142 83 G CA 0.053 45.198 45.100 0.076 0.000 0.789 83 G HN 0.610 nan 8.290 nan 0.000 0.535 84 C N 2.392 121.764 119.300 0.120 0.000 2.531 84 C HA 0.388 4.848 4.460 -0.000 0.000 0.401 84 C C 2.371 177.408 174.990 0.080 0.000 1.473 84 C CA -0.153 58.960 59.018 0.158 0.000 1.472 84 C CB -0.684 27.179 27.740 0.205 0.000 2.429 84 C HN 0.552 nan 8.230 nan 0.000 0.620 85 A N 5.360 128.267 122.820 0.144 0.000 1.948 85 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 85 A C 1.811 179.271 177.584 -0.206 0.000 1.177 85 A CA 1.909 53.957 52.037 0.018 0.000 0.636 85 A CB -0.784 18.326 19.000 0.183 0.000 0.815 85 A HN 1.059 nan 8.150 nan 0.000 0.449 86 F N -0.132 119.458 119.950 -0.600 0.000 2.250 86 F HA -0.142 4.385 4.527 -0.000 0.000 0.301 86 F C 1.601 177.210 175.800 -0.318 0.000 1.077 86 F CA 1.174 58.811 58.000 -0.606 0.000 1.348 86 F CB -0.121 38.474 39.000 -0.675 0.000 1.040 86 F HN 0.160 nan 8.300 nan 0.000 0.509 87 L N -0.535 120.483 121.223 -0.341 0.000 2.376 87 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 87 L C 2.288 178.967 176.870 -0.318 0.000 1.133 87 L CA 1.331 55.946 54.840 -0.375 0.000 0.816 87 L CB -1.122 40.774 42.059 -0.271 0.000 0.933 87 L HN 0.085 nan 8.230 nan 0.000 0.449 88 S N -2.085 113.453 115.700 -0.271 0.000 2.441 88 S HA 0.079 4.549 4.470 -0.000 0.000 0.224 88 S C 0.834 175.306 174.600 -0.215 0.000 1.043 88 S CA -0.284 57.800 58.200 -0.194 0.000 0.948 88 S CB 0.131 63.258 63.200 -0.122 0.000 0.810 88 S HN 0.052 nan 8.310 nan 0.000 0.504 89 V N 3.463 123.213 119.914 -0.274 0.000 2.506 89 V HA -0.043 4.077 4.120 -0.000 0.000 0.296 89 V C 1.219 177.170 176.094 -0.238 0.000 1.004 89 V CA 0.909 63.074 62.300 -0.225 0.000 1.150 89 V CB 0.534 32.228 31.823 -0.214 0.000 0.911 89 V HN 0.336 nan 8.190 nan 0.000 0.476 90 K N 3.561 123.872 120.400 -0.147 0.000 2.287 90 K HA 0.151 4.471 4.320 -0.000 0.000 0.199 90 K C 0.793 177.341 176.600 -0.086 0.000 1.061 90 K CA 0.066 56.281 56.287 -0.121 0.000 0.976 90 K CB 0.293 32.738 32.500 -0.091 0.000 0.898 90 K HN 0.530 nan 8.250 nan 0.000 0.492 91 K N 1.730 122.088 120.400 -0.069 0.000 2.380 91 K HA 0.001 4.321 4.320 -0.000 0.000 0.267 91 K C 0.280 176.863 176.600 -0.028 0.000 0.990 91 K CA 0.255 56.511 56.287 -0.052 0.000 0.946 91 K CB 0.625 33.089 32.500 -0.060 0.000 0.937 91 K HN 0.077 nan 8.250 nan 0.000 0.491 92 Q N 0.843 120.632 119.800 -0.018 0.000 2.471 92 Q HA -0.017 4.323 4.340 -0.000 0.000 0.223 92 Q C 0.774 176.794 176.000 0.033 0.000 1.045 92 Q CA -0.110 55.710 55.803 0.027 0.000 0.956 92 Q CB 0.277 29.027 28.738 0.020 0.000 1.249 92 Q HN 0.543 nan 8.270 nan 0.000 0.549 93 F N 1.138 121.078 119.950 -0.017 0.000 2.075 93 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 93 F C 1.582 177.315 175.800 -0.112 0.000 1.113 93 F CA 1.959 59.928 58.000 -0.052 0.000 1.218 93 F CB 0.096 39.066 39.000 -0.049 0.000 0.984 93 F HN 0.651 nan 8.300 nan 0.000 0.472 94 E N -0.331 119.794 120.200 -0.126 0.000 2.409 94 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 94 E C 1.607 178.081 176.600 -0.210 0.000 1.024 94 E CA 0.973 57.255 56.400 -0.195 0.000 0.861 94 E CB -0.241 29.443 29.700 -0.027 0.000 0.788 94 E HN 0.623 nan 8.360 nan 0.000 0.521 95 E N 0.226 120.321 120.200 -0.175 0.000 2.479 95 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 95 E C 0.064 176.564 176.600 -0.167 0.000 1.049 95 E CA -0.134 56.185 56.400 -0.135 0.000 0.870 95 E CB 0.340 29.990 29.700 -0.082 0.000 0.944 95 E HN 0.176 nan 8.360 nan 0.000 0.492 96 L N 1.718 122.780 121.223 -0.267 0.000 2.371 96 L HA 0.138 4.477 4.340 -0.000 0.000 0.272 96 L C 0.825 177.557 176.870 -0.229 0.000 1.124 96 L CA -0.498 54.195 54.840 -0.246 0.000 0.816 96 L CB 0.996 42.856 42.059 -0.331 0.000 1.129 96 L HN 0.016 nan 8.230 nan 0.000 0.448 97 T N -0.456 114.016 114.554 -0.137 0.000 2.904 97 T HA 0.282 4.632 4.350 -0.000 0.000 0.290 97 T C 1.255 175.905 174.700 -0.083 0.000 1.018 97 T CA -0.742 61.295 62.100 -0.105 0.000 1.075 97 T CB 1.014 69.845 68.868 -0.063 0.000 0.986 97 T HN 0.459 nan 8.240 nan 0.000 0.523 98 L N 2.175 123.360 121.223 -0.063 0.000 2.081 98 L HA 0.017 4.357 4.340 -0.000 0.000 0.212 98 L C 2.920 179.801 176.870 0.019 0.000 1.080 98 L CA 1.896 56.734 54.840 -0.003 0.000 0.754 98 L CB -0.950 41.115 42.059 0.009 0.000 0.893 98 L HN 1.025 nan 8.230 nan 0.000 0.433 99 G N -0.815 107.982 108.800 -0.005 0.000 2.418 99 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 99 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 99 G C 1.421 176.313 174.900 -0.013 0.000 1.158 99 G CA 0.621 45.715 45.100 -0.009 0.000 0.771 99 G HN 0.422 nan 8.290 nan 0.000 0.545 100 E N -0.453 119.741 120.200 -0.010 0.000 2.077 100 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 100 E C 2.081 178.694 176.600 0.022 0.000 0.989 100 E CA 0.873 57.272 56.400 -0.001 0.000 0.800 100 E CB -0.227 29.463 29.700 -0.017 0.000 0.746 100 E HN 0.420 nan 8.360 nan 0.000 0.452 101 F N 1.713 121.552 119.950 -0.184 0.000 2.031 101 F HA -0.171 4.355 4.527 -0.000 0.000 0.295 101 F C 2.009 177.674 175.800 -0.225 0.000 1.133 101 F CA 1.348 59.181 58.000 -0.277 0.000 1.188 101 F CB -0.602 38.131 39.000 -0.444 0.000 0.974 101 F HN -0.099 nan 8.300 nan 0.000 0.473 102 L N 0.221 121.222 121.223 -0.371 0.000 2.151 102 L HA -0.328 4.012 4.340 -0.000 0.000 0.215 102 L C 2.574 179.298 176.870 -0.242 0.000 1.084 102 L CA 2.049 56.659 54.840 -0.383 0.000 0.764 102 L CB -0.783 41.197 42.059 -0.131 0.000 0.891 102 L HN 0.257 nan 8.230 nan 0.000 0.435 103 K N 0.322 120.644 120.400 -0.131 0.000 2.076 103 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 103 K C 2.183 178.786 176.600 0.006 0.000 1.051 103 K CA 0.768 57.030 56.287 -0.042 0.000 0.949 103 K CB 0.024 32.520 32.500 -0.006 0.000 0.726 103 K HN 0.184 nan 8.250 nan 0.000 0.443 104 L N 0.999 122.240 121.223 0.031 0.000 2.042 104 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 104 L C 2.125 179.163 176.870 0.280 0.000 1.076 104 L CA 1.549 56.546 54.840 0.262 0.000 0.749 104 L CB -0.378 41.893 42.059 0.353 0.000 0.893 104 L HN 0.321 nan 8.230 nan 0.000 0.432 105 D N -0.313 120.033 120.400 -0.090 0.000 2.178 105 D HA -0.200 4.440 4.640 -0.000 0.000 0.202 105 D C 2.268 178.558 176.300 -0.018 0.000 0.974 105 D CA 0.932 54.882 54.000 -0.085 0.000 0.841 105 D CB 0.121 40.596 40.800 -0.542 0.000 0.953 105 D HN 0.057 nan 8.370 nan 0.000 0.478 106 R N 0.391 120.869 120.500 -0.037 0.000 2.070 106 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 106 R C 2.210 178.509 176.300 -0.003 0.000 1.137 106 R CA 1.717 57.814 56.100 -0.006 0.000 0.945 106 R CB -0.280 30.016 30.300 -0.005 0.000 0.845 106 R HN 0.216 nan 8.270 nan 0.000 0.430 107 E N 0.148 120.360 120.200 0.021 0.000 2.265 107 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 107 E C 2.045 178.562 176.600 -0.139 0.000 0.996 107 E CA 0.908 57.317 56.400 0.015 0.000 0.832 107 E CB -0.016 29.763 29.700 0.131 0.000 0.756 107 E HN 0.250 nan 8.360 nan 0.000 0.491 108 R N -0.122 120.201 120.500 -0.294 0.000 2.093 108 R HA -0.005 4.334 4.340 -0.000 0.000 0.224 108 R C 2.101 178.302 176.300 -0.165 0.000 1.101 108 R CA 1.031 56.755 56.100 -0.626 0.000 0.979 108 R CB -0.181 29.679 30.300 -0.733 0.000 0.877 108 R HN 0.222 nan 8.270 nan 0.000 0.441 109 A N 1.283 124.070 122.820 -0.055 0.000 2.015 109 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 109 A C 1.870 179.440 177.584 -0.023 0.000 1.163 109 A CA 1.162 53.198 52.037 -0.002 0.000 0.646 109 A CB -0.152 18.860 19.000 0.019 0.000 0.806 109 A HN 0.306 nan 8.150 nan 0.000 0.448 110 K N -0.162 120.222 120.400 -0.028 0.000 2.062 110 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 110 K C 1.565 178.157 176.600 -0.013 0.000 1.051 110 K CA 1.200 57.476 56.287 -0.018 0.000 0.941 110 K CB -0.201 32.295 32.500 -0.006 0.000 0.719 110 K HN 0.349 nan 8.250 nan 0.000 0.440 111 N N 1.427 120.125 118.700 -0.003 0.000 2.166 111 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 111 N C 1.602 177.157 175.510 0.074 0.000 1.019 111 N CA 1.098 54.189 53.050 0.069 0.000 0.856 111 N CB -0.031 38.490 38.487 0.058 0.000 0.993 111 N HN 0.232 nan 8.380 nan 0.000 0.426 112 K N 1.124 121.504 120.400 -0.032 0.000 1.973 112 K HA -0.027 4.293 4.320 -0.000 0.000 0.212 112 K C 2.113 178.545 176.600 -0.281 0.000 1.047 112 K CA 0.873 56.864 56.287 -0.493 0.000 0.937 112 K CB -0.237 32.002 32.500 -0.436 0.000 0.721 112 K HN -0.015 nan 8.250 nan 0.000 0.440 113 I N 1.367 121.845 120.570 -0.153 0.000 2.091 113 I HA -0.384 3.786 4.170 -0.000 0.000 0.240 113 I C 2.521 178.588 176.117 -0.084 0.000 1.046 113 I CA 1.617 62.855 61.300 -0.103 0.000 1.306 113 I CB -0.544 37.419 38.000 -0.061 0.000 1.018 113 I HN 0.401 nan 8.210 nan 0.000 0.404 114 A N 0.305 123.092 122.820 -0.055 0.000 1.958 114 A HA -0.330 3.990 4.320 -0.000 0.000 0.221 114 A C 2.377 179.939 177.584 -0.038 0.000 1.178 114 A CA 2.415 54.435 52.037 -0.030 0.000 0.642 114 A CB -0.667 18.334 19.000 0.001 0.000 0.816 114 A HN 0.475 nan 8.150 nan 0.000 0.453 115 K N -0.408 119.950 120.400 -0.071 0.000 2.001 115 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 115 K C 1.945 178.494 176.600 -0.084 0.000 1.048 115 K CA 1.515 57.758 56.287 -0.074 0.000 0.932 115 K CB -0.229 32.190 32.500 -0.135 0.000 0.715 115 K HN 0.610 nan 8.250 nan 0.000 0.437 116 E N -0.205 119.921 120.200 -0.124 0.000 2.085 116 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 116 E C 1.913 178.480 176.600 -0.055 0.000 0.994 116 E CA 1.782 58.125 56.400 -0.095 0.000 0.801 116 E CB -0.072 29.562 29.700 -0.110 0.000 0.743 116 E HN 0.341 nan 8.360 nan 0.000 0.453 117 T N 0.639 115.163 114.554 -0.051 0.000 2.788 117 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 117 T C 1.492 176.179 174.700 -0.022 0.000 1.044 117 T CA 1.092 63.171 62.100 -0.036 0.000 1.139 117 T CB -0.215 68.632 68.868 -0.036 0.000 0.867 117 T HN 0.236 nan 8.240 nan 0.000 0.454 118 N N 0.624 119.313 118.700 -0.017 0.000 2.354 118 N HA 0.021 4.761 4.740 -0.000 0.000 0.179 118 N C 1.725 177.239 175.510 0.006 0.000 1.021 118 N CA 0.539 53.587 53.050 -0.003 0.000 0.887 118 N CB -0.027 38.463 38.487 0.004 0.000 0.974 118 N HN 0.503 nan 8.380 nan 0.000 0.437 119 N N 1.537 120.236 118.700 -0.003 0.000 2.028 119 N HA -0.115 4.625 4.740 -0.000 0.000 0.194 119 N C 1.434 176.957 175.510 0.021 0.000 1.050 119 N CA 0.961 54.014 53.050 0.005 0.000 0.848 119 N CB 0.024 38.505 38.487 -0.010 0.000 1.038 119 N HN 0.106 nan 8.380 nan 0.000 0.423 120 K N 1.248 121.658 120.400 0.017 0.000 2.107 120 K HA -0.247 4.073 4.320 -0.000 0.000 0.211 120 K C 2.017 178.663 176.600 0.077 0.000 1.049 120 K CA 1.346 57.658 56.287 0.042 0.000 0.927 120 K CB -0.110 32.401 32.500 0.018 0.000 0.714 120 K HN 0.176 nan 8.250 nan 0.000 0.452 121 K N 1.357 121.783 120.400 0.043 0.000 1.984 121 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 121 K C 1.917 178.581 176.600 0.107 0.000 1.046 121 K CA 1.582 57.901 56.287 0.053 0.000 0.934 121 K CB 0.072 32.578 32.500 0.010 0.000 0.717 121 K HN 0.005 nan 8.250 nan 0.000 0.438 122 K N 0.693 121.134 120.400 0.069 0.000 2.063 122 K HA -0.204 4.115 4.320 -0.000 0.000 0.208 122 K C 2.061 178.704 176.600 0.072 0.000 1.048 122 K CA 2.114 58.439 56.287 0.064 0.000 0.928 122 K CB -0.119 32.403 32.500 0.037 0.000 0.713 122 K HN 0.435 nan 8.250 nan 0.000 0.442 123 E N 0.391 120.633 120.200 0.071 0.000 2.077 123 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 123 E C 1.987 178.628 176.600 0.069 0.000 0.989 123 E CA 0.992 57.424 56.400 0.053 0.000 0.800 123 E CB -0.503 29.221 29.700 0.041 0.000 0.746 123 E HN 0.248 nan 8.360 nan 0.000 0.452 124 F N 2.448 122.393 119.950 -0.008 0.000 2.134 124 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 124 F C 2.336 178.133 175.800 -0.005 0.000 1.097 124 F CA 1.910 59.906 58.000 -0.007 0.000 1.264 124 F CB -0.026 38.969 39.000 -0.007 0.000 1.001 124 F HN -0.011 nan 8.300 nan 0.000 0.479 125 E N -0.120 120.244 120.200 0.273 0.000 2.110 125 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 125 E C 2.120 178.740 176.600 0.034 0.000 0.988 125 E CA 1.358 57.861 56.400 0.172 0.000 0.804 125 E CB -0.201 29.579 29.700 0.133 0.000 0.745 125 E HN 0.442 nan 8.360 nan 0.000 0.458 126 E N 0.074 120.279 120.200 0.007 0.000 2.051 126 E HA -0.139 4.210 4.350 -0.000 0.000 0.192 126 E C 1.940 178.496 176.600 -0.074 0.000 0.991 126 E CA 2.091 58.477 56.400 -0.024 0.000 0.799 126 E CB -0.536 29.154 29.700 -0.016 0.000 0.748 126 E HN 0.174 nan 8.360 nan 0.000 0.449 127 T N 0.297 114.769 114.554 -0.137 0.000 2.720 127 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 127 T C 1.771 176.334 174.700 -0.228 0.000 1.037 127 T CA 1.587 63.563 62.100 -0.206 0.000 1.144 127 T CB -0.534 68.141 68.868 -0.322 0.000 0.864 127 T HN 0.366 nan 8.240 nan 0.000 0.444 128 A N 1.645 124.304 122.820 -0.269 0.000 1.902 128 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 128 A C 2.253 179.792 177.584 -0.076 0.000 1.181 128 A CA 1.546 53.478 52.037 -0.175 0.000 0.623 128 A CB -0.420 18.539 19.000 -0.068 0.000 0.818 128 A HN 0.453 nan 8.150 nan 0.000 0.443 129 K N -0.110 120.260 120.400 -0.049 0.000 2.103 129 K HA -0.159 4.160 4.320 -0.000 0.000 0.207 129 K C 2.043 178.623 176.600 -0.034 0.000 1.048 129 K CA 1.727 57.999 56.287 -0.026 0.000 0.930 129 K CB -0.165 32.327 32.500 -0.014 0.000 0.716 129 K HN 0.470 nan 8.250 nan 0.000 0.444 130 K N 0.411 120.781 120.400 -0.050 0.000 2.057 130 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 130 K C 2.068 178.640 176.600 -0.046 0.000 1.050 130 K CA 1.063 57.323 56.287 -0.045 0.000 0.935 130 K CB -0.084 32.385 32.500 -0.052 0.000 0.715 130 K HN -0.084 nan 8.250 nan 0.000 0.439 131 V N 1.518 121.394 119.914 -0.062 0.000 2.407 131 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 131 V C 2.362 178.435 176.094 -0.035 0.000 1.055 131 V CA 1.527 63.794 62.300 -0.055 0.000 1.049 131 V CB -0.448 31.330 31.823 -0.076 0.000 0.662 131 V HN 0.286 nan 8.190 nan 0.000 0.455 132 R N -0.370 120.112 120.500 -0.031 0.000 2.075 132 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 132 R C 2.552 178.844 176.300 -0.013 0.000 1.126 132 R CA 1.582 57.673 56.100 -0.016 0.000 0.963 132 R CB -0.222 30.073 30.300 -0.008 0.000 0.858 132 R HN 0.418 nan 8.270 nan 0.000 0.435 133 R N -0.009 120.481 120.500 -0.016 0.000 2.066 133 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 133 R C 2.144 178.436 176.300 -0.013 0.000 1.131 133 R CA 1.408 57.500 56.100 -0.013 0.000 0.955 133 R CB -0.253 30.039 30.300 -0.014 0.000 0.851 133 R HN 0.188 nan 8.270 nan 0.000 0.432 134 A N 1.424 124.233 122.820 -0.017 0.000 1.917 134 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 134 A C 2.050 179.626 177.584 -0.013 0.000 1.182 134 A CA 1.398 53.426 52.037 -0.016 0.000 0.633 134 A CB -0.491 18.496 19.000 -0.021 0.000 0.819 134 A HN 0.307 nan 8.150 nan 0.000 0.448 135 I N -0.024 120.538 120.570 -0.013 0.000 2.394 135 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 135 I C 2.218 178.331 176.117 -0.007 0.000 1.136 135 I CA 1.315 62.609 61.300 -0.010 0.000 1.425 135 I CB -1.469 36.526 38.000 -0.009 0.000 1.079 135 I HN 0.497 nan 8.210 nan 0.000 0.425 136 E N 0.397 120.593 120.200 -0.007 0.000 2.072 136 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 136 E C 2.097 178.694 176.600 -0.005 0.000 0.982 136 E CA 0.647 57.045 56.400 -0.005 0.000 0.803 136 E CB -0.116 29.581 29.700 -0.004 0.000 0.755 136 E HN 0.480 nan 8.360 nan 0.000 0.453 137 Q N 0.450 120.246 119.800 -0.006 0.000 2.197 137 Q HA -0.194 4.146 4.340 -0.000 0.000 0.207 137 Q C 2.044 178.041 176.000 -0.005 0.000 0.984 137 Q CA 1.016 56.815 55.803 -0.006 0.000 0.869 137 Q CB 0.046 28.779 28.738 -0.007 0.000 0.906 137 Q HN 0.173 nan 8.270 nan 0.000 0.426 138 L N -0.480 120.739 121.223 -0.006 0.000 2.056 138 L HA 0.139 4.478 4.340 -0.000 0.000 0.202 138 L C 1.042 177.909 176.870 -0.004 0.000 1.086 138 L CA 1.353 56.190 54.840 -0.005 0.000 0.758 138 L CB -0.566 41.489 42.059 -0.006 0.000 0.912 138 L HN 0.010 nan 8.230 nan 0.000 0.446 139 A N -0.905 121.913 122.820 -0.004 0.000 2.626 139 A HA 0.446 4.766 4.320 -0.000 0.000 0.238 139 A C 0.999 178.582 177.584 -0.002 0.000 1.641 139 A CA 0.948 52.984 52.037 -0.002 0.000 1.449 139 A CB -1.215 17.783 19.000 -0.002 0.000 0.888 139 A HN 0.646 nan 8.150 nan 0.000 0.628 140 A N 0.039 122.858 122.820 -0.002 0.000 1.621 140 A HA 0.245 4.565 4.320 -0.000 0.000 0.212 140 A C 1.511 179.094 177.584 -0.002 0.000 1.760 140 A CA 0.629 52.665 52.037 -0.002 0.000 1.251 140 A CB -0.509 18.490 19.000 -0.002 0.000 1.168 140 A HN 0.790 nan 8.150 nan 0.000 0.463 141 M N 0.240 119.839 119.600 -0.002 0.000 2.618 141 M HA 0.325 4.805 4.480 -0.000 0.000 0.240 141 M C 0.155 176.454 176.300 -0.002 0.000 1.123 141 M CA 1.493 56.792 55.300 -0.002 0.000 1.060 141 M CB -0.646 31.952 32.600 -0.003 0.000 1.535 141 M HN 0.480 nan 8.290 nan 0.000 0.507 142 D N 0.000 120.399 120.400 -0.002 0.000 6.856 142 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 142 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 142 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 142 D HN 0.000 nan 8.370 nan 0.000 0.683