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_A DATA FIRST_RESID 5 DATA SEQUENCE TLPPAWQPFL KDHRISTFKN WPFLEGCACT PERMAEAGFI HCPTENEPDL DATA SEQUENCE AQCFFCFKEL EGWEPDDDPI EEHKKHSSGC AFLSVKKQFE ELTLGEFLKL DATA SEQUENCE DRERAKNKIA KETNNKKKEF EETAKKVRRA IEQLAA 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 0.000 174.728 174.700 0.046 0.000 1.109 5 T CA 0.000 62.121 62.100 0.035 0.000 1.349 5 T CB 0.000 68.881 68.868 0.022 0.000 0.612 6 L N 1.820 123.073 121.223 0.050 0.000 2.354 6 L HA 0.741 5.081 4.340 -0.000 0.000 0.269 6 L C -2.160 174.723 176.870 0.021 0.000 1.005 6 L CA -1.994 52.896 54.840 0.083 0.000 0.819 6 L CB 1.917 44.067 42.059 0.151 0.000 1.311 6 L HN 0.623 nan 8.230 nan 0.000 0.423 7 P HA 0.066 nan 4.420 nan 0.000 0.266 7 P C -2.347 174.880 177.300 -0.120 0.000 1.195 7 P CA -0.965 62.038 63.100 -0.161 0.000 0.768 7 P CB 0.256 31.713 31.700 -0.404 0.000 0.838 8 P HA -0.259 nan 4.420 nan 0.000 0.218 8 P C 1.512 178.780 177.300 -0.053 0.000 1.154 8 P CA 2.539 65.599 63.100 -0.068 0.000 0.872 8 P CB -0.402 31.269 31.700 -0.049 0.000 0.790 9 A N -1.968 120.796 122.820 -0.093 0.000 2.024 9 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 9 A C 1.313 179.075 177.584 0.296 0.000 1.164 9 A CA 1.219 53.257 52.037 0.001 0.000 0.643 9 A CB -1.332 17.580 19.000 -0.146 0.000 0.806 9 A HN 0.275 nan 8.150 nan 0.000 0.451 10 W N -0.356 121.053 121.300 0.183 0.000 3.123 10 W HA 0.271 4.931 4.660 -0.000 0.000 0.383 10 W C 1.563 178.165 176.519 0.139 0.000 1.102 10 W CA -0.591 56.972 57.345 0.364 0.000 1.865 10 W CB -0.754 28.942 29.460 0.393 0.000 1.111 10 W HN 0.507 nan 8.180 nan 0.000 0.621 11 Q N 0.983 120.815 119.800 0.054 0.000 2.123 11 Q HA -0.084 4.256 4.340 -0.000 0.000 0.199 11 Q C -0.432 175.229 176.000 -0.565 0.000 0.966 11 Q CA 1.077 56.689 55.803 -0.319 0.000 0.845 11 Q CB -1.194 27.205 28.738 -0.564 0.000 0.907 11 Q HN 0.084 nan 8.270 nan 0.000 0.439 12 P HA -0.113 nan 4.420 nan 0.000 0.239 12 P C 0.387 177.035 177.300 -1.087 0.000 1.184 12 P CA 0.883 63.637 63.100 -0.578 0.000 0.760 12 P CB -0.209 31.273 31.700 -0.364 0.000 0.884 13 F N -0.197 119.294 119.950 -0.765 0.000 2.615 13 F HA 0.107 4.634 4.527 -0.000 0.000 0.297 13 F C 1.490 176.877 175.800 -0.687 0.000 1.124 13 F CA 0.409 57.959 58.000 -0.750 0.000 1.451 13 F CB -0.133 38.681 39.000 -0.310 0.000 1.103 13 F HN -0.230 nan 8.300 nan 0.000 0.569 14 L N 0.941 121.894 121.223 -0.450 0.000 2.281 14 L HA 0.144 4.484 4.340 -0.000 0.000 0.285 14 L C 1.653 178.428 176.870 -0.158 0.000 1.074 14 L CA -0.196 54.458 54.840 -0.309 0.000 0.817 14 L CB 1.097 43.023 42.059 -0.222 0.000 1.168 14 L HN -0.013 nan 8.230 nan 0.000 0.434 15 K N 2.443 122.801 120.400 -0.070 0.000 2.032 15 K HA -0.198 4.121 4.320 -0.000 0.000 0.209 15 K C 0.899 177.499 176.600 0.000 0.000 1.048 15 K CA 2.341 58.620 56.287 -0.013 0.000 0.927 15 K CB 0.172 32.700 32.500 0.047 0.000 0.712 15 K HN 0.745 nan 8.250 nan 0.000 0.441 16 D N -0.682 119.725 120.400 0.011 0.000 2.218 16 D HA -0.188 4.452 4.640 -0.000 0.000 0.204 16 D C 1.912 178.227 176.300 0.026 0.000 0.976 16 D CA 0.971 54.981 54.000 0.017 0.000 0.853 16 D CB -0.220 40.593 40.800 0.022 0.000 0.939 16 D HN 0.371 nan 8.370 nan 0.000 0.481 17 H N 1.226 120.258 119.070 -0.064 0.000 2.403 17 H HA 0.119 4.675 4.556 -0.000 0.000 0.298 17 H C 1.788 177.081 175.328 -0.058 0.000 1.059 17 H CA 0.928 56.938 56.048 -0.064 0.000 1.363 17 H CB 0.263 29.968 29.762 -0.095 0.000 1.410 17 H HN 0.037 nan 8.280 nan 0.000 0.528 18 R N 0.083 120.616 120.500 0.056 0.000 2.092 18 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 18 R C 2.648 179.010 176.300 0.104 0.000 1.119 18 R CA 1.202 57.328 56.100 0.044 0.000 0.970 18 R CB -0.016 30.289 30.300 0.008 0.000 0.864 18 R HN 0.343 nan 8.270 nan 0.000 0.440 19 I N 1.043 121.652 120.570 0.065 0.000 2.099 19 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 19 I C 2.502 178.696 176.117 0.128 0.000 1.066 19 I CA 1.803 63.154 61.300 0.084 0.000 1.324 19 I CB -0.664 37.329 38.000 -0.011 0.000 1.037 19 I HN 0.235 nan 8.210 nan 0.000 0.401 20 S N 0.251 115.946 115.700 -0.007 0.000 2.461 20 S HA -0.226 4.244 4.470 -0.000 0.000 0.246 20 S C 1.882 176.433 174.600 -0.081 0.000 1.007 20 S CA 1.724 59.891 58.200 -0.056 0.000 0.976 20 S CB -1.319 61.801 63.200 -0.134 0.000 0.763 20 S HN 0.667 nan 8.310 nan 0.000 0.508 21 T N -2.118 112.369 114.554 -0.113 0.000 3.085 21 T HA 0.187 4.536 4.350 -0.000 0.000 0.263 21 T C 0.205 174.789 174.700 -0.193 0.000 1.127 21 T CA -0.178 61.806 62.100 -0.193 0.000 1.103 21 T CB -0.782 67.927 68.868 -0.266 0.000 0.921 21 T HN 0.303 nan 8.240 nan 0.000 0.510 22 F N 2.638 122.558 119.950 -0.051 0.000 2.462 22 F HA 0.447 4.974 4.527 0.000 0.000 0.354 22 F C 0.574 176.424 175.800 0.084 0.000 1.192 22 F CA -0.852 57.140 58.000 -0.013 0.000 1.173 22 F CB 0.461 39.296 39.000 -0.275 0.000 1.402 22 F HN 0.035 nan 8.300 nan 0.000 0.595 23 K N 3.180 123.738 120.400 0.262 0.000 2.274 23 K HA 0.313 4.633 4.320 -0.000 0.000 0.262 23 K C 0.000 176.756 176.600 0.259 0.000 0.961 23 K CA -0.448 55.950 56.287 0.185 0.000 0.833 23 K CB 0.487 33.034 32.500 0.077 0.000 1.102 23 K HN 0.691 nan 8.250 nan 0.000 0.436 24 N N 2.992 121.816 118.700 0.206 0.000 2.780 24 N HA -0.208 4.532 4.740 -0.000 0.000 0.247 24 N C -1.305 174.355 175.510 0.250 0.000 1.076 24 N CA 0.341 53.496 53.050 0.176 0.000 0.688 24 N CB -0.487 38.076 38.487 0.126 0.000 0.957 24 N HN 0.617 nan 8.380 nan 0.000 0.551 25 W N 2.034 123.343 121.300 0.015 0.000 2.316 25 W HA 0.209 4.869 4.660 -0.000 0.000 0.311 25 W C -1.515 174.903 176.519 -0.169 0.000 1.217 25 W CA -1.575 55.714 57.345 -0.094 0.000 1.199 25 W CB 0.862 30.312 29.460 -0.017 0.000 1.202 25 W HN 0.092 nan 8.180 nan 0.000 0.528 26 P HA -0.124 nan 4.420 nan 0.000 0.216 26 P C 0.119 176.968 177.300 -0.751 0.000 1.153 26 P CA 1.145 63.757 63.100 -0.814 0.000 0.844 26 P CB 0.046 31.069 31.700 -1.129 0.000 0.787 27 F N 0.579 120.232 119.950 -0.494 0.000 2.434 27 F HA 0.292 4.819 4.527 -0.000 0.000 0.358 27 F C 1.327 177.137 175.800 0.018 0.000 1.136 27 F CA -0.315 57.567 58.000 -0.197 0.000 1.157 27 F CB -0.300 38.596 39.000 -0.173 0.000 1.167 27 F HN -0.202 nan 8.300 nan 0.000 0.539 28 L N 0.965 122.275 121.223 0.145 0.000 2.760 28 L HA 0.346 4.686 4.340 -0.000 0.000 0.213 28 L C 1.620 178.548 176.870 0.096 0.000 2.003 28 L CA -0.892 54.023 54.840 0.125 0.000 2.737 28 L CB 0.032 42.136 42.059 0.076 0.000 2.794 28 L HN 0.288 nan 8.230 nan 0.000 0.633 29 E N 0.894 121.131 120.200 0.062 0.000 2.654 29 E HA -0.309 4.041 4.350 -0.000 0.000 0.247 29 E C 1.323 177.950 176.600 0.045 0.000 0.985 29 E CA 2.360 58.787 56.400 0.045 0.000 1.260 29 E CB -0.845 28.875 29.700 0.034 0.000 1.214 29 E HN 0.757 nan 8.360 nan 0.000 0.499 30 G N -1.131 107.697 108.800 0.046 0.000 3.383 30 G HA2 0.203 4.163 3.960 -0.000 0.000 0.251 30 G HA3 0.203 4.163 3.960 -0.000 0.000 0.251 30 G C -0.116 174.809 174.900 0.042 0.000 1.203 30 G CA -0.106 45.017 45.100 0.039 0.000 0.852 30 G HN 0.200 nan 8.290 nan 0.000 0.531 31 C N -1.271 118.064 119.300 0.059 0.000 2.345 31 C HA 0.703 5.163 4.460 -0.000 0.000 0.370 31 C C 2.012 177.021 174.990 0.033 0.000 1.209 31 C CA 0.110 59.157 59.018 0.048 0.000 2.133 31 C CB 1.530 29.326 27.740 0.093 0.000 2.293 31 C HN 0.417 nan 8.230 nan 0.000 0.544 32 A N 0.160 122.985 122.820 0.008 0.000 1.903 32 A HA -0.011 4.309 4.320 -0.000 0.000 0.213 32 A C 1.381 178.983 177.584 0.029 0.000 1.185 32 A CA 1.336 53.383 52.037 0.016 0.000 0.628 32 A CB -0.690 18.316 19.000 0.010 0.000 0.830 32 A HN 1.119 nan 8.150 nan 0.000 0.446 33 C N -0.031 119.287 119.300 0.031 0.000 2.865 33 C HA 0.560 5.020 4.460 -0.000 0.000 0.545 33 C C 0.762 175.834 174.990 0.136 0.000 1.154 33 C CA -0.889 58.160 59.018 0.052 0.000 1.375 33 C CB -2.330 25.458 27.740 0.080 0.000 1.627 33 C HN 0.348 nan 8.230 nan 0.000 0.623 34 T N 2.885 117.473 114.554 0.055 0.000 2.766 34 T HA 0.211 4.561 4.350 -0.000 0.000 0.295 34 T C -1.072 173.497 174.700 -0.218 0.000 1.024 34 T CA -0.235 61.887 62.100 0.037 0.000 1.018 34 T CB 0.910 69.779 68.868 0.001 0.000 1.002 34 T HN 0.293 nan 8.240 nan 0.000 0.532 35 P HA -0.035 nan 4.420 nan 0.000 0.217 35 P C 1.146 178.052 177.300 -0.657 0.000 1.150 35 P CA 1.107 63.669 63.100 -0.897 0.000 0.832 35 P CB 0.158 31.518 31.700 -0.565 0.000 0.787 36 E N -0.648 119.366 120.200 -0.310 0.000 2.077 36 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 36 E C 2.154 178.666 176.600 -0.146 0.000 0.989 36 E CA 0.808 57.101 56.400 -0.178 0.000 0.800 36 E CB -0.270 29.377 29.700 -0.088 0.000 0.746 36 E HN 0.174 nan 8.360 nan 0.000 0.452 37 R N 0.047 120.461 120.500 -0.143 0.000 2.090 37 R HA 0.024 4.364 4.340 -0.000 0.000 0.228 37 R C 2.247 178.506 176.300 -0.068 0.000 1.110 37 R CA 0.712 56.773 56.100 -0.064 0.000 0.973 37 R CB -0.210 30.072 30.300 -0.031 0.000 0.869 37 R HN 0.250 nan 8.270 nan 0.000 0.440 38 M N 0.365 119.803 119.600 -0.270 0.000 2.086 38 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 38 M C 2.390 178.679 176.300 -0.019 0.000 1.067 38 M CA 1.652 56.789 55.300 -0.272 0.000 1.116 38 M CB -1.075 30.951 32.600 -0.958 0.000 1.348 38 M HN 0.088 nan 8.290 nan 0.000 0.407 39 A N -0.443 122.274 122.820 -0.171 0.000 1.877 39 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 39 A C 2.150 179.780 177.584 0.076 0.000 1.186 39 A CA 1.633 53.663 52.037 -0.013 0.000 0.620 39 A CB -0.734 18.228 19.000 -0.064 0.000 0.822 39 A HN 0.447 nan 8.150 nan 0.000 0.443 40 E N 0.161 120.408 120.200 0.079 0.000 2.209 40 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 40 E C 1.782 178.553 176.600 0.286 0.000 0.993 40 E CA 1.118 57.614 56.400 0.160 0.000 0.819 40 E CB -0.254 29.503 29.700 0.095 0.000 0.745 40 E HN 0.500 nan 8.360 nan 0.000 0.477 41 A N -0.749 122.232 122.820 0.268 0.000 2.278 41 A HA 0.323 4.643 4.320 -0.000 0.000 0.212 41 A C 1.520 179.247 177.584 0.238 0.000 1.213 41 A CA 0.983 53.239 52.037 0.364 0.000 0.840 41 A CB -0.187 19.078 19.000 0.441 0.000 0.866 41 A HN 0.287 nan 8.150 nan 0.000 0.489 42 G N -1.728 107.112 108.800 0.066 0.000 2.159 42 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 42 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 42 G C -0.034 174.686 174.900 -0.301 0.000 0.977 42 G CA 0.197 45.068 45.100 -0.381 0.000 0.652 42 G HN 0.312 nan 8.290 nan 0.000 0.531 43 F N 0.159 120.134 119.950 0.041 0.000 2.389 43 F HA 0.723 5.250 4.527 -0.000 0.000 0.337 43 F C 1.023 176.883 175.800 0.100 0.000 1.112 43 F CA -0.641 57.380 58.000 0.034 0.000 1.192 43 F CB 0.897 39.900 39.000 0.004 0.000 1.185 43 F HN -0.011 nan 8.300 nan 0.000 0.552 44 I N 1.626 122.327 120.570 0.218 0.000 2.608 44 I HA 0.184 4.354 4.170 -0.000 0.000 0.295 44 I C -0.951 175.012 176.117 -0.258 0.000 1.049 44 I CA -0.934 60.357 61.300 -0.015 0.000 1.063 44 I CB 1.833 39.834 38.000 0.002 0.000 1.248 44 I HN 0.467 nan 8.210 nan 0.000 0.424 45 H N 5.732 124.237 119.070 -0.942 0.000 2.620 45 H HA 0.398 4.954 4.556 -0.000 0.000 0.313 45 H C -0.911 174.182 175.328 -0.391 0.000 1.075 45 H CA -1.179 54.301 56.048 -0.948 0.000 1.397 45 H CB 0.743 29.553 29.762 -1.587 0.000 1.446 45 H HN 0.604 nan 8.280 nan 0.000 0.493 46 C N 6.554 125.703 119.300 -0.251 0.000 3.362 46 C HA 0.441 4.901 4.460 -0.000 0.000 0.276 46 C C -2.959 171.929 174.990 -0.170 0.000 1.102 46 C CA -1.977 56.900 59.018 -0.235 0.000 1.361 46 C CB -0.386 27.309 27.740 -0.075 0.000 1.822 46 C HN 0.572 nan 8.230 nan 0.000 0.538 47 P HA 0.575 nan 4.420 nan 0.000 0.274 47 P C 0.369 177.637 177.300 -0.054 0.000 1.237 47 P CA 0.701 63.730 63.100 -0.120 0.000 0.793 47 P CB 1.204 32.798 31.700 -0.176 0.000 0.977 48 T N -2.412 112.144 114.554 0.003 0.000 2.669 48 T HA 0.370 4.720 4.350 -0.000 0.000 0.283 48 T C 0.859 175.568 174.700 0.014 0.000 1.019 48 T CA -0.549 61.554 62.100 0.005 0.000 1.039 48 T CB 0.745 69.624 68.868 0.017 0.000 1.374 48 T HN 0.178 nan 8.240 nan 0.000 0.523 49 E N 1.335 121.541 120.200 0.010 0.000 2.001 49 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 49 E C 2.061 178.671 176.600 0.018 0.000 1.002 49 E CA 1.526 57.932 56.400 0.010 0.000 0.819 49 E CB -0.498 29.206 29.700 0.006 0.000 0.769 49 E HN 0.546 nan 8.360 nan 0.000 0.454 50 N N 1.167 119.878 118.700 0.019 0.000 1.997 50 N HA -0.134 4.606 4.740 -0.000 0.000 0.198 50 N C 0.089 175.620 175.510 0.036 0.000 1.063 50 N CA 1.283 54.346 53.050 0.023 0.000 0.860 50 N CB -0.529 37.971 38.487 0.021 0.000 1.063 50 N HN 0.226 nan 8.380 nan 0.000 0.424 51 E N 1.119 121.350 120.200 0.051 0.000 2.089 51 E HA 0.157 4.507 4.350 -0.000 0.000 0.284 51 E C -1.704 174.961 176.600 0.108 0.000 1.023 51 E CA -1.452 54.998 56.400 0.083 0.000 0.819 51 E CB 1.398 31.158 29.700 0.099 0.000 1.076 51 E HN 0.353 nan 8.360 nan 0.000 0.396 52 P HA -0.005 nan 4.420 nan 0.000 0.252 52 P C -0.087 177.387 177.300 0.289 0.000 1.211 52 P CA 0.488 63.672 63.100 0.140 0.000 0.824 52 P CB 0.523 32.265 31.700 0.069 0.000 1.077 53 D N -0.443 120.130 120.400 0.289 0.000 2.368 53 D HA 0.045 4.685 4.640 -0.000 0.000 0.218 53 D C 0.494 177.227 176.300 0.722 0.000 1.112 53 D CA -0.653 53.607 54.000 0.433 0.000 0.834 53 D CB -0.605 40.308 40.800 0.187 0.000 0.953 53 D HN 0.031 nan 8.370 nan 0.000 0.505 54 L N 1.523 123.054 121.223 0.513 0.000 2.499 54 L HA 0.379 4.719 4.340 -0.000 0.000 0.273 54 L C -0.157 176.978 176.870 0.441 0.000 1.195 54 L CA 0.140 55.232 54.840 0.421 0.000 0.882 54 L CB 0.503 42.705 42.059 0.240 0.000 1.133 54 L HN 0.216 nan 8.230 nan 0.000 0.483 55 A N 5.480 128.544 122.820 0.406 0.000 2.454 55 A HA 0.744 5.064 4.320 -0.000 0.000 0.302 55 A C -1.153 176.621 177.584 0.316 0.000 1.079 55 A CA -0.583 51.607 52.037 0.254 0.000 0.731 55 A CB 1.486 20.506 19.000 0.033 0.000 1.299 55 A HN 0.701 nan 8.150 nan 0.000 0.413 56 Q N 0.400 120.394 119.800 0.324 0.000 2.315 56 Q HA 0.475 4.815 4.340 -0.000 0.000 0.273 56 Q C -1.200 174.912 176.000 0.187 0.000 1.053 56 Q CA -0.597 55.380 55.803 0.291 0.000 0.817 56 Q CB 2.066 30.904 28.738 0.167 0.000 1.326 56 Q HN 1.024 nan 8.270 nan 0.000 0.423 57 C N 5.231 124.516 119.300 -0.026 0.000 2.629 57 C HA 0.214 4.674 4.460 -0.000 0.000 0.410 57 C C 1.629 176.315 174.990 -0.507 0.000 1.339 57 C CA -0.324 58.438 59.018 -0.426 0.000 1.810 57 C CB -1.238 26.182 27.740 -0.534 0.000 2.549 57 C HN 0.950 nan 8.230 nan 0.000 0.589 58 F N 4.390 124.014 119.950 -0.542 0.000 2.546 58 F HA 0.097 4.624 4.527 -0.000 0.000 0.298 58 F C 1.183 176.424 175.800 -0.931 0.000 1.120 58 F CA 0.724 58.338 58.000 -0.643 0.000 1.456 58 F CB -0.697 38.005 39.000 -0.497 0.000 1.088 58 F HN 0.588 nan 8.300 nan 0.000 0.572 59 F N 0.930 119.834 119.950 -1.743 0.000 2.399 59 F HA 0.042 4.569 4.527 0.000 0.000 0.282 59 F C 2.452 177.782 175.800 -0.783 0.000 1.027 59 F CA 1.041 58.229 58.000 -1.353 0.000 1.333 59 F CB -0.529 37.717 39.000 -1.256 0.000 1.132 59 F HN 0.161 nan 8.300 nan 0.000 0.590 60 C N -2.004 117.113 119.300 -0.305 0.000 2.735 60 C HA 0.323 4.783 4.460 -0.000 0.000 0.271 60 C C 1.135 176.250 174.990 0.208 0.000 1.281 60 C CA -0.364 58.700 59.018 0.077 0.000 1.719 60 C CB -1.479 26.378 27.740 0.194 0.000 2.024 60 C HN 0.570 nan 8.230 nan 0.000 0.566 61 F N -0.458 119.463 119.950 -0.048 0.000 2.746 61 F HA -0.135 4.392 4.527 -0.000 0.000 0.315 61 F C 0.696 176.521 175.800 0.042 0.000 0.666 61 F CA 0.894 58.887 58.000 -0.012 0.000 1.381 61 F CB -2.118 36.868 39.000 -0.023 0.000 1.739 61 F HN 0.315 nan 8.300 nan 0.000 0.322 62 K N 2.251 122.741 120.400 0.150 0.000 2.436 62 K HA 0.310 4.630 4.320 -0.000 0.000 0.275 62 K C 0.031 176.754 176.600 0.205 0.000 0.999 62 K CA 0.441 56.830 56.287 0.169 0.000 0.980 62 K CB 0.471 33.075 32.500 0.172 0.000 0.919 62 K HN 0.325 nan 8.250 nan 0.000 0.484 63 E N 3.669 123.979 120.200 0.183 0.000 2.187 63 E HA 0.395 4.745 4.350 -0.000 0.000 0.268 63 E C -0.947 175.747 176.600 0.156 0.000 0.896 63 E CA -0.630 55.886 56.400 0.195 0.000 0.766 63 E CB 1.363 31.152 29.700 0.147 0.000 1.142 63 E HN 0.350 nan 8.360 nan 0.000 0.408 64 L N 2.696 124.047 121.223 0.214 0.000 2.408 64 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 64 L C -0.260 176.709 176.870 0.165 0.000 0.986 64 L CA -0.776 54.115 54.840 0.085 0.000 0.820 64 L CB 1.776 43.861 42.059 0.044 0.000 1.303 64 L HN 0.653 nan 8.230 nan 0.000 0.411 65 E N 0.549 120.710 120.200 -0.065 0.000 2.404 65 E HA 0.737 5.087 4.350 -0.000 0.000 0.264 65 E C 0.173 176.624 176.600 -0.248 0.000 0.946 65 E CA -0.856 55.555 56.400 0.019 0.000 0.806 65 E CB 1.833 31.580 29.700 0.079 0.000 1.334 65 E HN 0.666 nan 8.360 nan 0.000 0.429 66 G N 0.184 108.950 108.800 -0.057 0.000 2.289 66 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 66 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 66 G C -0.914 173.889 174.900 -0.162 0.000 1.089 66 G CA -0.026 45.024 45.100 -0.083 0.000 0.939 66 G HN 0.350 nan 8.290 nan 0.000 0.499 67 W N -0.027 121.335 121.300 0.103 0.000 2.184 67 W HA 0.615 5.274 4.660 -0.000 0.000 0.338 67 W C 0.902 177.328 176.519 -0.155 0.000 1.257 67 W CA -0.251 57.115 57.345 0.035 0.000 1.243 67 W CB 0.693 30.280 29.460 0.211 0.000 1.122 67 W HN 0.276 nan 8.180 nan 0.000 0.585 68 E N 2.495 122.549 120.200 -0.243 0.000 2.340 68 E HA 0.136 4.486 4.350 -0.000 0.000 0.273 68 E C -1.733 174.385 176.600 -0.804 0.000 0.891 68 E CA -1.824 54.278 56.400 -0.497 0.000 0.757 68 E CB 2.445 32.035 29.700 -0.184 0.000 1.231 68 E HN 0.064 nan 8.360 nan 0.000 0.439 69 P HA -0.252 nan 4.420 nan 0.000 0.218 69 P C 0.427 177.590 177.300 -0.229 0.000 1.147 69 P CA 1.732 64.522 63.100 -0.516 0.000 0.827 69 P CB 0.119 31.725 31.700 -0.158 0.000 0.778 70 D N -1.854 118.447 120.400 -0.165 0.000 2.348 70 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 70 D C 0.318 176.598 176.300 -0.033 0.000 0.998 70 D CA -0.073 53.884 54.000 -0.072 0.000 0.873 70 D CB -0.729 40.040 40.800 -0.051 0.000 0.925 70 D HN 0.039 nan 8.370 nan 0.000 0.524 71 D N 1.145 121.528 120.400 -0.028 0.000 2.455 71 D HA 0.059 4.699 4.640 -0.000 0.000 0.241 71 D C -0.496 175.887 176.300 0.138 0.000 1.138 71 D CA 0.352 54.402 54.000 0.083 0.000 0.877 71 D CB 0.852 41.778 40.800 0.211 0.000 1.187 71 D HN 0.127 nan 8.370 nan 0.000 0.451 72 D N 2.227 122.717 120.400 0.150 0.000 2.373 72 D HA 0.202 4.842 4.640 -0.000 0.000 0.227 72 D C -1.884 174.571 176.300 0.258 0.000 1.091 72 D CA -2.350 51.742 54.000 0.153 0.000 0.840 72 D CB 1.687 42.549 40.800 0.103 0.000 1.060 72 D HN -0.097 nan 8.370 nan 0.000 0.502 73 P HA -0.163 nan 4.420 nan 0.000 0.217 73 P C 1.591 179.196 177.300 0.508 0.000 1.151 73 P CA 0.748 64.091 63.100 0.405 0.000 0.849 73 P CB 0.337 32.186 31.700 0.249 0.000 0.787 74 I N -0.494 120.271 120.570 0.326 0.000 2.202 74 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 74 I C 2.376 178.632 176.117 0.231 0.000 1.091 74 I CA 1.632 63.094 61.300 0.271 0.000 1.368 74 I CB -1.391 36.694 38.000 0.143 0.000 1.058 74 I HN 0.132 nan 8.210 nan 0.000 0.410 75 E N 0.862 121.164 120.200 0.170 0.000 2.072 75 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 75 E C 1.994 178.656 176.600 0.104 0.000 0.985 75 E CA 0.977 57.438 56.400 0.103 0.000 0.801 75 E CB 0.187 29.923 29.700 0.060 0.000 0.750 75 E HN 0.293 nan 8.360 nan 0.000 0.452 76 E N 0.096 120.397 120.200 0.169 0.000 2.085 76 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 76 E C 1.910 178.648 176.600 0.230 0.000 0.994 76 E CA 1.321 57.792 56.400 0.118 0.000 0.801 76 E CB -0.536 29.319 29.700 0.258 0.000 0.743 76 E HN 0.554 nan 8.360 nan 0.000 0.453 77 H N 0.667 119.946 119.070 0.348 0.000 2.321 77 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 77 H C 2.139 177.561 175.328 0.156 0.000 1.087 77 H CA 1.637 57.898 56.048 0.355 0.000 1.319 77 H CB 0.324 30.259 29.762 0.288 0.000 1.379 77 H HN -0.002 nan 8.280 nan 0.000 0.501 78 K N 0.613 121.155 120.400 0.236 0.000 1.991 78 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 78 K C 2.230 178.863 176.600 0.054 0.000 1.049 78 K CA 1.667 58.007 56.287 0.088 0.000 0.932 78 K CB -0.093 32.426 32.500 0.031 0.000 0.717 78 K HN 0.254 nan 8.250 nan 0.000 0.441 79 K N -0.038 120.334 120.400 -0.045 0.000 2.173 79 K HA -0.167 4.152 4.320 -0.000 0.000 0.207 79 K C 1.564 178.065 176.600 -0.165 0.000 1.046 79 K CA 1.272 57.448 56.287 -0.185 0.000 0.929 79 K CB -0.076 32.187 32.500 -0.395 0.000 0.720 79 K HN 0.323 nan 8.250 nan 0.000 0.453 80 H N -2.263 116.892 119.070 0.142 0.000 2.755 80 H HA 0.212 4.768 4.556 -0.000 0.000 0.273 80 H C -0.143 175.274 175.328 0.148 0.000 1.055 80 H CA 0.095 56.217 56.048 0.125 0.000 1.191 80 H CB 1.282 31.112 29.762 0.114 0.000 1.536 80 H HN -0.084 nan 8.280 nan 0.000 0.529 81 S N 0.458 116.318 115.700 0.266 0.000 2.855 81 S HA 0.046 4.516 4.470 -0.000 0.000 0.140 81 S C 0.847 175.552 174.600 0.175 0.000 1.025 81 S CA 0.091 58.430 58.200 0.231 0.000 1.053 81 S CB -0.429 62.943 63.200 0.287 0.000 1.695 81 S HN 0.308 nan 8.310 nan 0.000 0.502 82 S N 0.658 116.422 115.700 0.107 0.000 2.515 82 S HA 0.111 4.581 4.470 -0.000 0.000 0.231 82 S C 1.419 176.034 174.600 0.024 0.000 0.987 82 S CA 0.722 58.950 58.200 0.047 0.000 0.936 82 S CB -0.160 63.059 63.200 0.033 0.000 0.766 82 S HN 0.810 nan 8.310 nan 0.000 0.528 83 G N 0.694 109.524 108.800 0.051 0.000 3.678 83 G HA2 0.330 4.290 3.960 -0.000 0.000 0.287 83 G HA3 0.330 4.290 3.960 -0.000 0.000 0.287 83 G C -0.185 174.746 174.900 0.052 0.000 1.280 83 G CA -0.399 44.726 45.100 0.041 0.000 1.118 83 G HN 0.530 nan 8.290 nan 0.000 0.563 84 C N 1.282 120.596 119.300 0.023 0.000 2.239 84 C HA 0.666 5.126 4.460 -0.000 0.000 0.325 84 C C 1.935 176.840 174.990 -0.141 0.000 1.231 84 C CA -0.087 58.943 59.018 0.020 0.000 1.652 84 C CB -0.022 27.760 27.740 0.069 0.000 2.284 84 C HN 0.577 nan 8.230 nan 0.000 0.499 85 A N 4.862 127.571 122.820 -0.185 0.000 1.927 85 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 85 A C 1.764 179.028 177.584 -0.534 0.000 1.185 85 A CA 2.173 54.006 52.037 -0.339 0.000 0.639 85 A CB -0.915 17.906 19.000 -0.298 0.000 0.820 85 A HN 1.130 nan 8.150 nan 0.000 0.451 86 F N -0.073 119.262 119.950 -1.025 0.000 2.192 86 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 86 F C 1.527 177.071 175.800 -0.426 0.000 1.079 86 F CA 1.490 59.033 58.000 -0.762 0.000 1.303 86 F CB -0.224 38.325 39.000 -0.752 0.000 1.024 86 F HN 0.163 nan 8.300 nan 0.000 0.494 87 L N -0.369 120.577 121.223 -0.462 0.000 2.633 87 L HA -0.060 4.280 4.340 -0.000 0.000 0.235 87 L C 1.826 178.476 176.870 -0.367 0.000 1.163 87 L CA 1.176 55.746 54.840 -0.450 0.000 0.859 87 L CB -0.954 40.884 42.059 -0.368 0.000 0.973 87 L HN 0.138 nan 8.230 nan 0.000 0.451 88 S N -2.754 112.726 115.700 -0.367 0.000 2.613 88 S HA 0.169 4.639 4.470 -0.000 0.000 0.235 88 S C 0.610 175.054 174.600 -0.259 0.000 1.073 88 S CA -0.370 57.675 58.200 -0.258 0.000 0.899 88 S CB 0.526 63.612 63.200 -0.190 0.000 0.818 88 S HN -0.027 nan 8.310 nan 0.000 0.484 89 V N 4.473 124.188 119.914 -0.331 0.000 2.484 89 V HA -0.054 4.066 4.120 -0.000 0.000 0.276 89 V C 1.022 176.976 176.094 -0.232 0.000 0.976 89 V CA 0.815 62.969 62.300 -0.244 0.000 1.141 89 V CB -0.241 31.447 31.823 -0.224 0.000 0.975 89 V HN 0.403 nan 8.190 nan 0.000 0.466 90 K N 3.335 123.648 120.400 -0.144 0.000 2.211 90 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 90 K C 0.739 177.298 176.600 -0.069 0.000 1.052 90 K CA 0.465 56.685 56.287 -0.112 0.000 0.973 90 K CB 0.179 32.628 32.500 -0.085 0.000 0.766 90 K HN 0.544 nan 8.250 nan 0.000 0.466 91 K N 1.693 122.066 120.400 -0.045 0.000 2.180 91 K HA 0.072 4.392 4.320 -0.000 0.000 0.251 91 K C 0.269 176.887 176.600 0.029 0.000 1.014 91 K CA -0.005 56.276 56.287 -0.011 0.000 0.913 91 K CB 0.494 32.988 32.500 -0.010 0.000 1.008 91 K HN 0.039 nan 8.250 nan 0.000 0.490 92 Q N 0.267 120.098 119.800 0.051 0.000 2.185 92 Q HA 0.089 4.429 4.340 -0.000 0.000 0.225 92 Q C 0.783 176.885 176.000 0.171 0.000 0.983 92 Q CA -0.522 55.351 55.803 0.117 0.000 0.950 92 Q CB 0.308 29.104 28.738 0.097 0.000 1.176 92 Q HN 0.472 nan 8.270 nan 0.000 0.510 93 F N 1.719 121.721 119.950 0.087 0.000 2.043 93 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 93 F C 1.911 177.724 175.800 0.022 0.000 1.118 93 F CA 2.058 60.110 58.000 0.088 0.000 1.202 93 F CB 0.012 39.070 39.000 0.097 0.000 0.965 93 F HN 0.576 nan 8.300 nan 0.000 0.482 94 E N 0.304 120.476 120.200 -0.045 0.000 2.204 94 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 94 E C 1.945 178.460 176.600 -0.141 0.000 0.990 94 E CA 1.495 57.807 56.400 -0.146 0.000 0.821 94 E CB -0.629 29.057 29.700 -0.022 0.000 0.750 94 E HN 0.656 nan 8.360 nan 0.000 0.477 95 E N 0.497 120.650 120.200 -0.078 0.000 2.358 95 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 95 E C 0.451 177.001 176.600 -0.084 0.000 1.010 95 E CA -0.090 56.272 56.400 -0.063 0.000 0.856 95 E CB 0.016 29.701 29.700 -0.026 0.000 0.795 95 E HN 0.139 nan 8.360 nan 0.000 0.504 96 L N 1.420 122.569 121.223 -0.123 0.000 2.453 96 L HA 0.095 4.435 4.340 -0.000 0.000 0.261 96 L C 0.818 177.604 176.870 -0.139 0.000 1.179 96 L CA -0.221 54.552 54.840 -0.111 0.000 0.813 96 L CB 0.575 42.571 42.059 -0.105 0.000 1.110 96 L HN -0.036 nan 8.230 nan 0.000 0.466 97 T N -1.316 113.184 114.554 -0.090 0.000 2.902 97 T HA 0.368 4.718 4.350 -0.000 0.000 0.283 97 T C 1.123 175.777 174.700 -0.077 0.000 1.009 97 T CA -0.811 61.236 62.100 -0.088 0.000 1.051 97 T CB 0.968 69.803 68.868 -0.055 0.000 0.999 97 T HN 0.469 nan 8.240 nan 0.000 0.474 98 L N 2.221 123.387 121.223 -0.095 0.000 2.197 98 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 98 L C 2.739 179.606 176.870 -0.004 0.000 1.095 98 L CA 1.915 56.712 54.840 -0.072 0.000 0.764 98 L CB -0.715 41.299 42.059 -0.075 0.000 0.897 98 L HN 1.033 nan 8.230 nan 0.000 0.436 99 G N -1.123 107.669 108.800 -0.014 0.000 2.394 99 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 99 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 99 G C 1.416 176.311 174.900 -0.008 0.000 1.165 99 G CA 0.393 45.490 45.100 -0.005 0.000 0.784 99 G HN 0.404 nan 8.290 nan 0.000 0.535 100 E N -0.308 119.886 120.200 -0.011 0.000 2.047 100 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 100 E C 2.062 178.647 176.600 -0.025 0.000 0.987 100 E CA 0.767 57.159 56.400 -0.013 0.000 0.799 100 E CB -0.262 29.430 29.700 -0.013 0.000 0.752 100 E HN 0.399 nan 8.360 nan 0.000 0.449 101 F N 1.877 121.725 119.950 -0.171 0.000 2.043 101 F HA -0.247 4.279 4.527 -0.000 0.000 0.297 101 F C 2.019 177.664 175.800 -0.258 0.000 1.121 101 F CA 1.544 59.382 58.000 -0.270 0.000 1.199 101 F CB -0.282 38.456 39.000 -0.437 0.000 0.968 101 F HN -0.085 nan 8.300 nan 0.000 0.478 102 L N 0.262 121.412 121.223 -0.121 0.000 2.127 102 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 102 L C 2.556 179.340 176.870 -0.142 0.000 1.089 102 L CA 1.835 56.586 54.840 -0.149 0.000 0.757 102 L CB -0.818 41.245 42.059 0.007 0.000 0.899 102 L HN 0.246 nan 8.230 nan 0.000 0.434 103 K N 0.730 121.073 120.400 -0.096 0.000 2.057 103 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 103 K C 2.172 178.758 176.600 -0.024 0.000 1.050 103 K CA 1.035 57.300 56.287 -0.037 0.000 0.935 103 K CB 0.015 32.507 32.500 -0.012 0.000 0.715 103 K HN 0.224 nan 8.250 nan 0.000 0.439 104 L N 0.982 122.166 121.223 -0.064 0.000 2.017 104 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 104 L C 2.273 179.193 176.870 0.083 0.000 1.073 104 L CA 1.567 56.470 54.840 0.106 0.000 0.745 104 L CB -0.518 41.606 42.059 0.108 0.000 0.894 104 L HN 0.298 nan 8.230 nan 0.000 0.432 105 D N -0.144 120.078 120.400 -0.297 0.000 2.265 105 D HA -0.220 4.420 4.640 -0.000 0.000 0.208 105 D C 2.266 178.565 176.300 -0.003 0.000 0.977 105 D CA 1.090 54.987 54.000 -0.171 0.000 0.871 105 D CB 0.111 40.631 40.800 -0.467 0.000 0.925 105 D HN 0.060 nan 8.370 nan 0.000 0.485 106 R N -0.250 120.243 120.500 -0.011 0.000 2.127 106 R HA 0.039 4.379 4.340 -0.000 0.000 0.217 106 R C 2.109 178.429 176.300 0.033 0.000 1.074 106 R CA 0.719 56.836 56.100 0.030 0.000 0.991 106 R CB 0.056 30.373 30.300 0.029 0.000 0.895 106 R HN 0.172 nan 8.270 nan 0.000 0.450 107 E N 0.257 120.498 120.200 0.069 0.000 2.072 107 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 107 E C 2.002 178.575 176.600 -0.044 0.000 0.985 107 E CA 0.809 57.273 56.400 0.106 0.000 0.801 107 E CB 0.095 29.975 29.700 0.300 0.000 0.750 107 E HN 0.157 nan 8.360 nan 0.000 0.452 108 R N 0.076 120.398 120.500 -0.296 0.000 2.091 108 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 108 R C 2.175 178.413 176.300 -0.104 0.000 1.136 108 R CA 1.347 57.110 56.100 -0.563 0.000 0.959 108 R CB -0.265 29.639 30.300 -0.661 0.000 0.856 108 R HN 0.169 nan 8.270 nan 0.000 0.437 109 A N 0.897 123.700 122.820 -0.028 0.000 1.972 109 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 109 A C 1.969 179.534 177.584 -0.031 0.000 1.169 109 A CA 1.386 53.425 52.037 0.003 0.000 0.635 109 A CB -0.247 18.779 19.000 0.044 0.000 0.810 109 A HN 0.312 nan 8.150 nan 0.000 0.446 110 K N -0.504 119.886 120.400 -0.017 0.000 2.031 110 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 110 K C 1.757 178.341 176.600 -0.027 0.000 1.049 110 K CA 1.085 57.364 56.287 -0.013 0.000 0.939 110 K CB -0.206 32.303 32.500 0.016 0.000 0.717 110 K HN 0.379 nan 8.250 nan 0.000 0.438 111 N N 1.511 120.210 118.700 -0.002 0.000 2.036 111 N HA -0.224 4.516 4.740 -0.000 0.000 0.195 111 N C 1.616 177.052 175.510 -0.123 0.000 1.037 111 N CA 1.324 54.403 53.050 0.048 0.000 0.855 111 N CB -0.232 38.361 38.487 0.176 0.000 1.033 111 N HN 0.176 nan 8.380 nan 0.000 0.423 112 K N 0.577 120.776 120.400 -0.336 0.000 2.001 112 K HA -0.131 4.189 4.320 -0.000 0.000 0.214 112 K C 1.919 178.285 176.600 -0.390 0.000 1.050 112 K CA 1.210 57.032 56.287 -0.776 0.000 0.934 112 K CB -0.137 32.016 32.500 -0.579 0.000 0.718 112 K HN -0.013 nan 8.250 nan 0.000 0.443 113 I N 1.398 121.842 120.570 -0.210 0.000 2.145 113 I HA -0.298 3.872 4.170 -0.000 0.000 0.244 113 I C 2.540 178.594 176.117 -0.104 0.000 1.075 113 I CA 1.784 63.008 61.300 -0.128 0.000 1.332 113 I CB -1.700 36.255 38.000 -0.074 0.000 1.033 113 I HN 0.335 nan 8.210 nan 0.000 0.410 114 A N 0.469 123.241 122.820 -0.080 0.000 1.908 114 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 114 A C 2.372 179.927 177.584 -0.049 0.000 1.181 114 A CA 2.368 54.380 52.037 -0.041 0.000 0.627 114 A CB -0.561 18.437 19.000 -0.002 0.000 0.818 114 A HN 0.342 nan 8.150 nan 0.000 0.445 115 K N 0.113 120.459 120.400 -0.090 0.000 2.025 115 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 115 K C 1.853 178.404 176.600 -0.082 0.000 1.049 115 K CA 1.943 58.184 56.287 -0.077 0.000 0.933 115 K CB -0.336 32.083 32.500 -0.136 0.000 0.714 115 K HN 0.611 nan 8.250 nan 0.000 0.438 116 E N -0.853 119.272 120.200 -0.126 0.000 2.110 116 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 116 E C 1.719 178.286 176.600 -0.054 0.000 0.988 116 E CA 1.640 57.985 56.400 -0.091 0.000 0.804 116 E CB -0.029 29.606 29.700 -0.109 0.000 0.745 116 E HN 0.334 nan 8.360 nan 0.000 0.458 117 T N 0.278 114.800 114.554 -0.052 0.000 2.904 117 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 117 T C 1.591 176.279 174.700 -0.020 0.000 1.059 117 T CA 0.999 63.078 62.100 -0.036 0.000 1.137 117 T CB -0.221 68.625 68.868 -0.037 0.000 0.879 117 T HN 0.235 nan 8.240 nan 0.000 0.467 118 N N 0.505 119.197 118.700 -0.014 0.000 2.270 118 N HA -0.015 4.725 4.740 -0.000 0.000 0.181 118 N C 1.776 177.294 175.510 0.013 0.000 1.016 118 N CA 0.682 53.735 53.050 0.005 0.000 0.870 118 N CB 0.055 38.550 38.487 0.013 0.000 0.979 118 N HN 0.446 nan 8.380 nan 0.000 0.431 119 N N 0.329 119.032 118.700 0.005 0.000 2.109 119 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 119 N C 1.315 176.841 175.510 0.027 0.000 1.034 119 N CA 0.829 53.888 53.050 0.015 0.000 0.846 119 N CB 0.078 38.568 38.487 0.003 0.000 1.010 119 N HN 0.150 nan 8.380 nan 0.000 0.425 120 K N 1.312 121.722 120.400 0.018 0.000 2.160 120 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 120 K C 1.957 178.597 176.600 0.067 0.000 1.047 120 K CA 1.007 57.315 56.287 0.034 0.000 0.930 120 K CB -0.033 32.471 32.500 0.008 0.000 0.720 120 K HN 0.171 nan 8.250 nan 0.000 0.450 121 K N 1.486 121.915 120.400 0.049 0.000 2.103 121 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 121 K C 1.755 178.433 176.600 0.129 0.000 1.052 121 K CA 1.236 57.569 56.287 0.076 0.000 0.945 121 K CB 0.156 32.676 32.500 0.033 0.000 0.722 121 K HN 0.000 nan 8.250 nan 0.000 0.443 122 K N 0.644 121.094 120.400 0.083 0.000 2.057 122 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 122 K C 1.970 178.614 176.600 0.074 0.000 1.050 122 K CA 1.731 58.060 56.287 0.071 0.000 0.935 122 K CB 0.028 32.554 32.500 0.044 0.000 0.715 122 K HN 0.258 nan 8.250 nan 0.000 0.439 123 E N 0.227 120.474 120.200 0.078 0.000 2.051 123 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 123 E C 1.817 178.465 176.600 0.080 0.000 0.991 123 E CA 1.190 57.628 56.400 0.063 0.000 0.799 123 E CB -0.237 29.500 29.700 0.061 0.000 0.748 123 E HN 0.211 nan 8.360 nan 0.000 0.449 124 F N 2.336 122.284 119.950 -0.003 0.000 2.065 124 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 124 F C 2.051 177.850 175.800 -0.002 0.000 1.112 124 F CA 1.890 59.889 58.000 -0.003 0.000 1.212 124 F CB -0.121 38.878 39.000 -0.003 0.000 0.975 124 F HN -0.072 nan 8.300 nan 0.000 0.476 125 E N -0.183 120.086 120.200 0.115 0.000 2.097 125 E HA -0.330 4.019 4.350 -0.000 0.000 0.196 125 E C 2.190 178.734 176.600 -0.094 0.000 1.000 125 E CA 1.698 58.100 56.400 0.004 0.000 0.804 125 E CB -0.372 29.377 29.700 0.083 0.000 0.740 125 E HN 0.651 nan 8.360 nan 0.000 0.454 126 E N 0.152 120.317 120.200 -0.059 0.000 2.031 126 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 126 E C 1.983 178.517 176.600 -0.110 0.000 0.994 126 E CA 1.731 58.094 56.400 -0.062 0.000 0.800 126 E CB 0.049 29.731 29.700 -0.030 0.000 0.752 126 E HN 0.085 nan 8.360 nan 0.000 0.447 127 T N 0.733 115.196 114.554 -0.152 0.000 2.737 127 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 127 T C 1.798 176.354 174.700 -0.241 0.000 1.040 127 T CA 1.374 63.363 62.100 -0.185 0.000 1.142 127 T CB -0.399 68.338 68.868 -0.219 0.000 0.861 127 T HN 0.385 nan 8.240 nan 0.000 0.456 128 A N 1.761 124.365 122.820 -0.360 0.000 1.883 128 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 128 A C 2.255 179.741 177.584 -0.163 0.000 1.186 128 A CA 1.796 53.642 52.037 -0.318 0.000 0.624 128 A CB -0.508 18.277 19.000 -0.359 0.000 0.822 128 A HN 0.481 nan 8.150 nan 0.000 0.444 129 K N -0.165 120.162 120.400 -0.122 0.000 2.074 129 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 129 K C 2.135 178.696 176.600 -0.066 0.000 1.048 129 K CA 1.882 58.125 56.287 -0.073 0.000 0.926 129 K CB -0.211 32.257 32.500 -0.053 0.000 0.713 129 K HN 0.473 nan 8.250 nan 0.000 0.444 130 K N 0.491 120.847 120.400 -0.074 0.000 2.002 130 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 130 K C 2.163 178.728 176.600 -0.059 0.000 1.048 130 K CA 1.373 57.625 56.287 -0.059 0.000 0.930 130 K CB -0.281 32.184 32.500 -0.059 0.000 0.714 130 K HN -0.072 nan 8.250 nan 0.000 0.438 131 V N 1.769 121.637 119.914 -0.078 0.000 2.287 131 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 131 V C 2.518 178.581 176.094 -0.051 0.000 1.053 131 V CA 2.041 64.301 62.300 -0.066 0.000 1.027 131 V CB -0.574 31.198 31.823 -0.084 0.000 0.646 131 V HN 0.364 nan 8.190 nan 0.000 0.447 132 R N 0.171 120.637 120.500 -0.056 0.000 2.096 132 R HA -0.241 4.099 4.340 -0.000 0.000 0.240 132 R C 2.568 178.850 176.300 -0.030 0.000 1.139 132 R CA 2.025 58.102 56.100 -0.039 0.000 0.952 132 R CB -0.455 29.821 30.300 -0.039 0.000 0.854 132 R HN 0.363 nan 8.270 nan 0.000 0.436 133 R N 0.813 121.293 120.500 -0.032 0.000 2.094 133 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 133 R C 1.956 178.243 176.300 -0.022 0.000 1.137 133 R CA 2.063 58.148 56.100 -0.025 0.000 0.943 133 R CB -0.775 29.509 30.300 -0.026 0.000 0.850 133 R HN 0.388 nan 8.270 nan 0.000 0.433 134 A N 1.448 124.253 122.820 -0.025 0.000 1.851 134 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 134 A C 2.507 180.081 177.584 -0.017 0.000 1.195 134 A CA 1.727 53.752 52.037 -0.020 0.000 0.622 134 A CB -0.725 18.261 19.000 -0.023 0.000 0.831 134 A HN 0.396 nan 8.150 nan 0.000 0.444 135 I N -0.278 120.281 120.570 -0.018 0.000 2.248 135 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 135 I C 2.550 178.660 176.117 -0.012 0.000 1.107 135 I CA 1.839 63.131 61.300 -0.014 0.000 1.373 135 I CB -0.491 37.501 38.000 -0.014 0.000 1.055 135 I HN 0.485 nan 8.210 nan 0.000 0.418 136 E N 0.374 120.567 120.200 -0.013 0.000 2.047 136 E HA -0.257 4.093 4.350 -0.000 0.000 0.191 136 E C 2.238 178.832 176.600 -0.009 0.000 0.987 136 E CA 1.146 57.540 56.400 -0.010 0.000 0.799 136 E CB -0.150 29.544 29.700 -0.011 0.000 0.752 136 E HN 0.579 nan 8.360 nan 0.000 0.449 137 Q N 0.172 119.966 119.800 -0.010 0.000 2.124 137 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 137 Q C 2.141 178.136 176.000 -0.008 0.000 0.977 137 Q CA 0.953 56.751 55.803 -0.009 0.000 0.850 137 Q CB -0.023 28.709 28.738 -0.010 0.000 0.901 137 Q HN 0.153 nan 8.270 nan 0.000 0.429 138 L N 0.138 121.356 121.223 -0.008 0.000 2.109 138 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 138 L C 2.198 179.064 176.870 -0.006 0.000 1.086 138 L CA 1.655 56.490 54.840 -0.007 0.000 0.760 138 L CB -1.057 40.998 42.059 -0.008 0.000 0.910 138 L HN 0.133 nan 8.230 nan 0.000 0.437 139 A N -0.675 122.141 122.820 -0.006 0.000 2.172 139 A HA 0.227 4.547 4.320 -0.000 0.000 0.216 139 A C 1.551 179.133 177.584 -0.004 0.000 1.154 139 A CA 0.801 52.835 52.037 -0.005 0.000 0.701 139 A CB -0.780 18.217 19.000 -0.005 0.000 0.789 139 A HN 0.316 nan 8.150 nan 0.000 0.465 140 A N 0.000 122.817 122.820 -0.005 0.000 2.254 140 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 140 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 140 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486