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 1f30_1_D DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.703 174.700 0.006 0.000 1.109 12 T CA 0.000 62.103 62.100 0.004 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 N N 1.963 120.667 118.700 0.008 0.000 2.438 13 N HA 0.388 5.128 4.740 0.000 0.000 0.267 13 N C -0.298 175.221 175.510 0.014 0.000 1.222 13 N CA -0.129 52.928 53.050 0.011 0.000 0.930 13 N CB 0.228 38.723 38.487 0.012 0.000 1.083 13 N HN 0.269 nan 8.380 nan 0.000 0.476 14 L N 2.213 123.445 121.223 0.016 0.000 2.474 14 L HA 0.185 4.525 4.340 0.000 0.000 0.259 14 L C 0.017 176.906 176.870 0.031 0.000 1.232 14 L CA -0.467 54.383 54.840 0.017 0.000 0.821 14 L CB 0.185 42.252 42.059 0.015 0.000 1.108 14 L HN 0.301 nan 8.230 nan 0.000 0.495 15 L N 0.117 121.357 121.223 0.028 0.000 2.334 15 L HA 0.361 4.701 4.340 0.000 0.000 0.270 15 L C -0.377 176.534 176.870 0.069 0.000 1.018 15 L CA -0.176 54.695 54.840 0.051 0.000 0.811 15 L CB 0.830 42.908 42.059 0.032 0.000 1.271 15 L HN 0.246 nan 8.230 nan 0.000 0.443 16 Y N 0.571 120.869 120.300 -0.004 0.000 2.411 16 Y HA 0.438 4.988 4.550 0.000 0.000 0.333 16 Y C 0.157 176.055 175.900 -0.004 0.000 1.186 16 Y CA 0.584 58.682 58.100 -0.004 0.000 1.381 16 Y CB 0.901 39.359 38.460 -0.003 0.000 1.273 16 Y HN 0.637 nan 8.280 nan 0.000 0.546 17 T N 5.902 119.855 114.554 -1.003 0.000 3.159 17 T HA 0.262 4.612 4.350 0.000 0.000 0.343 17 T C 0.055 174.287 174.700 -0.780 0.000 1.364 17 T CA -0.831 60.812 62.100 -0.762 0.000 1.102 17 T CB 0.975 69.654 68.868 -0.316 0.000 1.263 17 T HN 0.841 nan 8.240 nan 0.000 0.477 18 R N 2.076 122.258 120.500 -0.530 0.000 2.377 18 R HA 0.031 4.371 4.340 0.000 0.000 0.207 18 R C 0.864 177.066 176.300 -0.163 0.000 1.075 18 R CA 0.032 55.977 56.100 -0.259 0.000 1.035 18 R CB -0.153 30.081 30.300 -0.110 0.000 0.857 18 R HN 0.397 nan 8.270 nan 0.000 0.475 19 N N 2.021 120.611 118.700 -0.183 0.000 2.429 19 N HA -0.106 4.635 4.740 0.000 0.000 0.271 19 N C 0.370 175.831 175.510 -0.083 0.000 1.272 19 N CA 0.407 53.390 53.050 -0.112 0.000 0.921 19 N CB 0.746 39.169 38.487 -0.107 0.000 1.128 19 N HN 0.034 nan 8.380 nan 0.000 0.481 20 D N 2.934 123.302 120.400 -0.053 0.000 2.230 20 D HA -0.200 4.440 4.640 0.000 0.000 0.189 20 D C 0.220 176.503 176.300 -0.028 0.000 1.006 20 D CA 1.090 55.071 54.000 -0.032 0.000 0.853 20 D CB -0.145 40.640 40.800 -0.024 0.000 0.959 20 D HN 0.377 nan 8.370 nan 0.000 0.449 21 V N 1.085 120.981 119.914 -0.030 0.000 3.035 21 V HA -0.204 3.916 4.120 0.000 0.000 0.279 21 V C 0.852 176.934 176.094 -0.019 0.000 1.460 21 V CA 0.773 63.058 62.300 -0.025 0.000 1.463 21 V CB -0.602 31.204 31.823 -0.029 0.000 0.834 21 V HN 0.441 nan 8.190 nan 0.000 0.478 22 S N 2.576 118.269 115.700 -0.012 0.000 2.560 22 S HA 0.067 4.537 4.470 0.000 0.000 0.284 22 S C 0.650 175.246 174.600 -0.006 0.000 1.327 22 S CA -0.141 58.055 58.200 -0.006 0.000 1.055 22 S CB 0.738 63.935 63.200 -0.005 0.000 0.868 22 S HN 0.735 nan 8.310 nan 0.000 0.506 23 D N 1.753 122.153 120.400 -0.000 0.000 2.311 23 D HA -0.065 4.575 4.640 0.000 0.000 0.212 23 D C 1.896 178.196 176.300 -0.001 0.000 0.972 23 D CA 1.334 55.335 54.000 0.001 0.000 0.887 23 D CB -0.188 40.618 40.800 0.009 0.000 0.915 23 D HN 0.569 nan 8.370 nan 0.000 0.497 24 S N 0.297 115.996 115.700 -0.002 0.000 2.335 24 S HA -0.177 4.293 4.470 0.000 0.000 0.216 24 S C 1.743 176.339 174.600 -0.006 0.000 1.032 24 S CA 1.096 59.294 58.200 -0.003 0.000 1.000 24 S CB -0.098 63.100 63.200 -0.003 0.000 0.928 24 S HN 0.223 nan 8.310 nan 0.000 0.434 25 E N 0.689 120.884 120.200 -0.009 0.000 2.208 25 E HA -0.073 4.277 4.350 0.000 0.000 0.193 25 E C 2.257 178.849 176.600 -0.014 0.000 0.988 25 E CA 0.696 57.089 56.400 -0.012 0.000 0.828 25 E CB -0.046 29.646 29.700 -0.013 0.000 0.763 25 E HN 0.496 nan 8.360 nan 0.000 0.478 26 K N 1.358 121.749 120.400 -0.014 0.000 1.978 26 K HA -0.172 4.149 4.320 0.000 0.000 0.214 26 K C 2.095 178.687 176.600 -0.014 0.000 1.049 26 K CA 1.449 57.726 56.287 -0.017 0.000 0.939 26 K CB -0.104 32.386 32.500 -0.017 0.000 0.721 26 K HN -0.020 nan 8.250 nan 0.000 0.441 27 K N 0.387 120.781 120.400 -0.009 0.000 2.103 27 K HA -0.147 4.173 4.320 0.000 0.000 0.207 27 K C 2.215 178.810 176.600 -0.008 0.000 1.048 27 K CA 1.282 57.565 56.287 -0.007 0.000 0.930 27 K CB -0.170 32.328 32.500 -0.003 0.000 0.716 27 K HN 0.174 nan 8.250 nan 0.000 0.444 28 A N 1.101 123.916 122.820 -0.009 0.000 1.855 28 A HA -0.148 4.172 4.320 0.000 0.000 0.215 28 A C 2.290 179.866 177.584 -0.013 0.000 1.191 28 A CA 2.008 54.039 52.037 -0.010 0.000 0.613 28 A CB -0.991 18.003 19.000 -0.010 0.000 0.829 28 A HN 0.236 nan 8.150 nan 0.000 0.442 29 T N -0.090 114.454 114.554 -0.016 0.000 2.674 29 T HA -0.133 4.218 4.350 0.000 0.000 0.265 29 T C 1.880 176.567 174.700 -0.022 0.000 1.039 29 T CA 1.636 63.723 62.100 -0.021 0.000 1.150 29 T CB -0.602 68.251 68.868 -0.024 0.000 0.864 29 T HN 0.130 nan 8.240 nan 0.000 0.427 30 V N 1.682 121.584 119.914 -0.020 0.000 2.370 30 V HA -0.191 3.930 4.120 0.000 0.000 0.252 30 V C 2.703 178.787 176.094 -0.016 0.000 1.068 30 V CA 1.719 64.007 62.300 -0.020 0.000 1.061 30 V CB -0.528 31.286 31.823 -0.015 0.000 0.656 30 V HN 0.418 nan 8.190 nan 0.000 0.455 31 E N -0.316 119.877 120.200 -0.013 0.000 2.076 31 E HA -0.132 4.218 4.350 0.000 0.000 0.190 31 E C 2.092 178.687 176.600 -0.010 0.000 0.979 31 E CA 0.911 57.306 56.400 -0.009 0.000 0.807 31 E CB -0.265 29.432 29.700 -0.006 0.000 0.761 31 E HN 0.457 nan 8.360 nan 0.000 0.454 32 L N 1.125 122.340 121.223 -0.013 0.000 1.989 32 L HA -0.176 4.164 4.340 0.000 0.000 0.211 32 L C 2.366 179.225 176.870 -0.019 0.000 1.071 32 L CA 1.601 56.432 54.840 -0.014 0.000 0.749 32 L CB -0.861 41.187 42.059 -0.018 0.000 0.890 32 L HN 0.118 nan 8.230 nan 0.000 0.431 33 L N -0.497 120.708 121.223 -0.031 0.000 1.989 33 L HA -0.249 4.091 4.340 0.000 0.000 0.211 33 L C 2.413 179.260 176.870 -0.039 0.000 1.071 33 L CA 1.571 56.382 54.840 -0.048 0.000 0.749 33 L CB -0.903 41.123 42.059 -0.056 0.000 0.890 33 L HN 0.386 nan 8.230 nan 0.000 0.431 34 N N -0.069 118.616 118.700 -0.025 0.000 2.258 34 N HA -0.224 4.516 4.740 0.000 0.000 0.187 34 N C 1.919 177.431 175.510 0.002 0.000 1.012 34 N CA 1.088 54.131 53.050 -0.013 0.000 0.870 34 N CB -0.180 38.303 38.487 -0.008 0.000 0.977 34 N HN 0.306 nan 8.380 nan 0.000 0.434 35 R N 0.677 121.181 120.500 0.005 0.000 2.073 35 R HA -0.046 4.294 4.340 0.000 0.000 0.229 35 R C 1.740 178.068 176.300 0.047 0.000 1.120 35 R CA 0.963 57.076 56.100 0.021 0.000 0.967 35 R CB 0.158 30.467 30.300 0.016 0.000 0.862 35 R HN 0.218 nan 8.270 nan 0.000 0.436 36 Q N 0.086 119.913 119.800 0.045 0.000 2.079 36 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 36 Q C 2.267 178.344 176.000 0.127 0.000 0.974 36 Q CA 1.226 57.097 55.803 0.113 0.000 0.840 36 Q CB -0.358 28.378 28.738 -0.004 0.000 0.898 36 Q HN 0.206 nan 8.270 nan 0.000 0.430 37 V N 1.636 121.550 119.914 0.000 0.000 2.282 37 V HA -0.281 3.839 4.120 0.000 0.000 0.249 37 V C 2.389 178.529 176.094 0.077 0.000 1.057 37 V CA 1.655 63.956 62.300 0.001 0.000 1.032 37 V CB -0.624 31.184 31.823 -0.025 0.000 0.645 37 V HN 0.275 nan 8.190 nan 0.000 0.447 38 I N -0.518 120.090 120.570 0.063 0.000 2.127 38 I HA -0.347 3.823 4.170 0.000 0.000 0.241 38 I C 2.676 178.839 176.117 0.078 0.000 1.075 38 I CA 2.172 63.507 61.300 0.059 0.000 1.334 38 I CB -0.500 37.524 38.000 0.039 0.000 1.040 38 I HN 0.389 nan 8.210 nan 0.000 0.405 39 Q N 0.683 120.542 119.800 0.097 0.000 2.077 39 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 39 Q C 2.284 178.313 176.000 0.049 0.000 0.989 39 Q CA 2.150 57.992 55.803 0.064 0.000 0.853 39 Q CB -0.138 28.644 28.738 0.073 0.000 0.907 39 Q HN 0.328 nan 8.270 nan 0.000 0.418 40 F N 0.517 120.430 119.950 -0.061 0.000 2.075 40 F HA -0.187 4.340 4.527 0.000 0.000 0.297 40 F C 2.176 177.946 175.800 -0.051 0.000 1.113 40 F CA 1.189 59.148 58.000 -0.068 0.000 1.218 40 F CB -0.359 38.618 39.000 -0.038 0.000 0.984 40 F HN 0.109 nan 8.300 nan 0.000 0.472 41 I N -0.112 120.561 120.570 0.172 0.000 2.194 41 I HA -0.348 3.822 4.170 0.000 0.000 0.246 41 I C 2.103 178.243 176.117 0.038 0.000 1.093 41 I CA 1.929 63.282 61.300 0.088 0.000 1.355 41 I CB -0.462 37.578 38.000 0.067 0.000 1.046 41 I HN 0.134 nan 8.210 nan 0.000 0.413 42 D N 0.590 121.003 120.400 0.021 0.000 2.149 42 D HA -0.159 4.481 4.640 0.000 0.000 0.201 42 D C 1.956 178.228 176.300 -0.046 0.000 0.972 42 D CA 0.710 54.708 54.000 -0.003 0.000 0.835 42 D CB 0.068 40.870 40.800 0.003 0.000 0.966 42 D HN 0.112 nan 8.370 nan 0.000 0.476 43 L N 0.275 121.435 121.223 -0.105 0.000 2.141 43 L HA -0.076 4.264 4.340 0.000 0.000 0.209 43 L C 2.220 179.006 176.870 -0.139 0.000 1.094 43 L CA 1.829 56.546 54.840 -0.205 0.000 0.763 43 L CB -0.811 40.981 42.059 -0.446 0.000 0.908 43 L HN 0.134 nan 8.230 nan 0.000 0.437 44 S N -1.175 114.483 115.700 -0.069 0.000 2.368 44 S HA -0.167 4.303 4.470 0.000 0.000 0.224 44 S C 2.039 176.594 174.600 -0.075 0.000 1.029 44 S CA 1.314 59.494 58.200 -0.033 0.000 0.988 44 S CB -0.937 62.274 63.200 0.018 0.000 0.838 44 S HN 0.465 nan 8.310 nan 0.000 0.462 45 L N 0.817 122.005 121.223 -0.058 0.000 2.046 45 L HA 0.010 4.350 4.340 0.000 0.000 0.208 45 L C 2.651 179.431 176.870 -0.149 0.000 1.077 45 L CA 1.232 56.031 54.840 -0.068 0.000 0.747 45 L CB -0.610 41.448 42.059 -0.001 0.000 0.896 45 L HN 0.306 nan 8.230 nan 0.000 0.432 46 I N -0.530 119.954 120.570 -0.144 0.000 2.208 46 I HA -0.292 3.878 4.170 0.000 0.000 0.245 46 I C 2.484 178.393 176.117 -0.347 0.000 1.097 46 I CA 1.515 62.659 61.300 -0.261 0.000 1.363 46 I CB -0.498 37.416 38.000 -0.143 0.000 1.051 46 I HN 0.287 nan 8.210 nan 0.000 0.413 47 T N 0.508 114.953 114.554 -0.181 0.000 2.708 47 T HA -0.162 4.188 4.350 0.000 0.000 0.266 47 T C 1.957 176.455 174.700 -0.336 0.000 1.037 47 T CA 1.083 63.102 62.100 -0.135 0.000 1.146 47 T CB -0.108 68.770 68.868 0.017 0.000 0.865 47 T HN 0.150 nan 8.240 nan 0.000 0.435 48 K N 0.982 121.091 120.400 -0.486 0.000 2.211 48 K HA 0.041 4.361 4.320 0.000 0.000 0.203 48 K C 2.471 178.367 176.600 -1.173 0.000 1.050 48 K CA 0.693 56.415 56.287 -0.942 0.000 0.945 48 K CB -0.261 31.605 32.500 -1.057 0.000 0.732 48 K HN 0.313 nan 8.250 nan 0.000 0.451 49 Q N 0.238 119.649 119.800 -0.648 0.000 2.050 49 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 49 Q C 2.020 177.875 176.000 -0.243 0.000 0.980 49 Q CA 1.655 57.287 55.803 -0.285 0.000 0.840 49 Q CB -0.164 28.413 28.738 -0.268 0.000 0.898 49 Q HN 0.271 nan 8.270 nan 0.000 0.424 50 A N -0.290 122.286 122.820 -0.407 0.000 1.898 50 A HA -0.221 4.099 4.320 0.000 0.000 0.216 50 A C 1.898 179.293 177.584 -0.315 0.000 1.181 50 A CA 1.859 53.630 52.037 -0.442 0.000 0.620 50 A CB -0.885 17.971 19.000 -0.240 0.000 0.819 50 A HN 0.539 nan 8.150 nan 0.000 0.442 51 H N -1.241 117.603 119.070 -0.376 0.000 2.289 51 H HA -0.231 4.325 4.556 0.000 0.000 0.294 51 H C 1.854 177.216 175.328 0.058 0.000 1.095 51 H CA 2.727 58.602 56.048 -0.289 0.000 1.256 51 H CB -0.255 29.160 29.762 -0.577 0.000 1.359 51 H HN 0.631 nan 8.280 nan 0.000 0.487 52 W N 0.431 121.772 121.300 0.067 0.000 2.418 52 W HA -0.005 4.655 4.660 0.000 0.000 0.292 52 W C 1.459 178.015 176.519 0.062 0.000 1.213 52 W CA 0.663 58.040 57.345 0.054 0.000 1.283 52 W CB -0.662 28.855 29.460 0.096 0.000 1.119 52 W HN 0.363 nan 8.180 nan 0.000 0.542 53 N N 0.338 119.202 118.700 0.274 0.000 2.280 53 N HA 0.038 4.778 4.740 0.000 0.000 0.192 53 N C 0.768 176.443 175.510 0.274 0.000 1.109 53 N CA 0.247 53.459 53.050 0.269 0.000 0.855 53 N CB 0.049 38.726 38.487 0.316 0.000 0.974 53 N HN 0.224 nan 8.380 nan 0.000 0.482 54 M N 0.000 119.674 119.600 0.124 0.000 2.247 54 M HA 0.425 4.905 4.480 0.000 0.000 0.326 54 M C -0.315 176.139 176.300 0.257 0.000 1.134 54 M CA 0.009 55.466 55.300 0.261 0.000 1.136 54 M CB 1.124 33.838 32.600 0.190 0.000 1.454 54 M HN -0.224 nan 8.290 nan 0.000 0.467 55 R N 0.294 120.931 120.500 0.228 0.000 2.692 55 R HA 0.804 5.144 4.340 0.000 0.000 0.269 55 R C -0.615 175.743 176.300 0.096 0.000 1.030 55 R CA -0.347 55.762 56.100 0.015 0.000 0.882 55 R CB 2.103 32.368 30.300 -0.058 0.000 1.250 55 R HN 1.169 nan 8.270 nan 0.000 0.465 56 G N 0.360 109.182 108.800 0.037 0.000 2.352 56 G HA2 0.195 4.155 3.960 0.000 0.000 0.324 56 G HA3 0.195 4.155 3.960 0.000 0.000 0.324 56 G C -1.135 173.824 174.900 0.099 0.000 1.249 56 G CA -0.541 44.598 45.100 0.065 0.000 1.053 56 G HN 0.783 nan 8.290 nan 0.000 0.492 57 A N -0.267 122.598 122.820 0.075 0.000 2.540 57 A HA 0.526 4.846 4.320 0.000 0.000 0.239 57 A C 1.305 178.937 177.584 0.080 0.000 1.061 57 A CA 1.629 53.705 52.037 0.065 0.000 0.758 57 A CB -0.520 18.505 19.000 0.041 0.000 0.991 57 A HN 2.289 nan 8.150 nan 0.000 0.502 58 N N 0.595 119.334 118.700 0.065 0.000 2.747 58 N HA -0.233 4.507 4.740 0.000 0.000 0.249 58 N C 0.423 175.963 175.510 0.050 0.000 1.107 58 N CA 0.776 53.846 53.050 0.033 0.000 0.707 58 N CB -1.093 37.393 38.487 -0.002 0.000 1.054 58 N HN 0.792 nan 8.380 nan 0.000 0.555 59 F N 0.893 120.831 119.950 -0.018 0.000 2.014 59 F HA -0.184 4.343 4.527 0.000 0.000 0.295 59 F C 2.200 177.992 175.800 -0.013 0.000 1.145 59 F CA 1.891 59.881 58.000 -0.018 0.000 1.178 59 F CB -0.482 38.494 39.000 -0.039 0.000 0.972 59 F HN 0.192 nan 8.300 nan 0.000 0.476 60 I N 1.329 121.653 120.570 -0.410 0.000 2.145 60 I HA -0.333 3.837 4.170 0.000 0.000 0.244 60 I C 2.446 178.364 176.117 -0.331 0.000 1.075 60 I CA 1.850 62.858 61.300 -0.487 0.000 1.332 60 I CB -1.215 36.720 38.000 -0.107 0.000 1.033 60 I HN 0.345 nan 8.210 nan 0.000 0.410 61 A N -0.811 121.880 122.820 -0.216 0.000 1.902 61 A HA -0.151 4.169 4.320 0.000 0.000 0.217 61 A C 2.379 179.813 177.584 -0.249 0.000 1.181 61 A CA 2.168 54.083 52.037 -0.203 0.000 0.623 61 A CB -1.162 17.739 19.000 -0.165 0.000 0.818 61 A HN 0.332 nan 8.150 nan 0.000 0.443 62 V N -0.604 119.168 119.914 -0.238 0.000 2.453 62 V HA -0.218 3.902 4.120 0.000 0.000 0.247 62 V C 2.428 178.372 176.094 -0.251 0.000 1.048 62 V CA 2.286 64.451 62.300 -0.225 0.000 1.049 62 V CB -0.998 30.749 31.823 -0.125 0.000 0.672 62 V HN 0.869 nan 8.190 nan 0.000 0.457 63 H N 1.023 119.819 119.070 -0.457 0.000 2.319 63 H HA -0.198 4.358 4.556 0.000 0.000 0.297 63 H C 2.219 177.428 175.328 -0.198 0.000 1.097 63 H CA 2.459 58.234 56.048 -0.455 0.000 1.285 63 H CB 0.029 29.188 29.762 -1.005 0.000 1.368 63 H HN 0.541 nan 8.280 nan 0.000 0.495 64 E N -0.168 119.859 120.200 -0.288 0.000 2.072 64 E HA -0.145 4.205 4.350 0.000 0.000 0.190 64 E C 2.383 178.761 176.600 -0.369 0.000 0.982 64 E CA 0.856 57.087 56.400 -0.282 0.000 0.803 64 E CB -0.134 29.459 29.700 -0.177 0.000 0.755 64 E HN 0.541 nan 8.360 nan 0.000 0.453 65 M N 1.066 120.414 119.600 -0.420 0.000 2.144 65 M HA -0.210 4.270 4.480 0.000 0.000 0.260 65 M C 1.975 177.731 176.300 -0.906 0.000 1.067 65 M CA 1.477 56.401 55.300 -0.627 0.000 1.095 65 M CB -0.029 32.209 32.600 -0.604 0.000 1.365 65 M HN 0.120 nan 8.290 nan 0.000 0.406 66 L N -0.221 120.616 121.223 -0.643 0.000 2.083 66 L HA -0.238 4.102 4.340 0.000 0.000 0.209 66 L C 1.909 178.497 176.870 -0.470 0.000 1.083 66 L CA 1.091 55.618 54.840 -0.522 0.000 0.752 66 L CB -1.031 40.868 42.059 -0.267 0.000 0.899 66 L HN 0.286 nan 8.230 nan 0.000 0.433 67 D N 0.232 120.330 120.400 -0.504 0.000 2.178 67 D HA -0.129 4.511 4.640 0.000 0.000 0.201 67 D C 2.105 178.221 176.300 -0.307 0.000 0.980 67 D CA 1.371 55.105 54.000 -0.443 0.000 0.842 67 D CB -0.182 40.366 40.800 -0.420 0.000 0.948 67 D HN 0.346 nan 8.370 nan 0.000 0.472 68 G N 0.018 108.588 108.800 -0.383 0.000 2.404 68 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 68 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 68 G C 1.327 176.117 174.900 -0.183 0.000 1.174 68 G CA 0.208 45.131 45.100 -0.295 0.000 0.780 68 G HN 0.145 nan 8.290 nan 0.000 0.537 69 F N 0.919 120.653 119.950 -0.361 0.000 2.102 69 F HA 0.064 4.591 4.527 0.000 0.000 0.298 69 F C 2.627 178.432 175.800 0.009 0.000 1.105 69 F CA 0.899 58.676 58.000 -0.372 0.000 1.239 69 F CB -0.924 37.886 39.000 -0.316 0.000 0.991 69 F HN 0.073 nan 8.300 nan 0.000 0.474 70 R N 0.126 120.700 120.500 0.124 0.000 2.091 70 R HA -0.168 4.173 4.340 0.000 0.000 0.238 70 R C 2.039 178.387 176.300 0.081 0.000 1.136 70 R CA 2.114 58.255 56.100 0.069 0.000 0.959 70 R CB -0.574 29.677 30.300 -0.081 0.000 0.856 70 R HN 0.235 nan 8.270 nan 0.000 0.437 71 T N 0.636 115.215 114.554 0.041 0.000 2.674 71 T HA -0.131 4.219 4.350 0.000 0.000 0.265 71 T C 1.827 176.585 174.700 0.097 0.000 1.039 71 T CA 1.556 63.680 62.100 0.041 0.000 1.150 71 T CB -0.341 68.530 68.868 0.005 0.000 0.864 71 T HN 0.482 nan 8.240 nan 0.000 0.427 72 A N 1.075 124.013 122.820 0.196 0.000 1.902 72 A HA -0.015 4.305 4.320 0.000 0.000 0.217 72 A C 2.221 179.976 177.584 0.286 0.000 1.181 72 A CA 1.137 53.321 52.037 0.245 0.000 0.623 72 A CB -0.853 18.486 19.000 0.564 0.000 0.818 72 A HN 0.332 nan 8.150 nan 0.000 0.443 73 L N 0.058 121.518 121.223 0.394 0.000 1.971 73 L HA -0.193 4.147 4.340 0.000 0.000 0.215 73 L C 2.407 179.451 176.870 0.290 0.000 1.072 73 L CA 1.910 56.995 54.840 0.408 0.000 0.758 73 L CB -0.630 41.605 42.059 0.294 0.000 0.889 73 L HN 0.453 nan 8.230 nan 0.000 0.433 74 I N -0.846 119.821 120.570 0.161 0.000 2.454 74 I HA -0.267 3.904 4.170 0.000 0.000 0.254 74 I C 1.880 178.016 176.117 0.032 0.000 1.156 74 I CA 0.903 62.255 61.300 0.087 0.000 1.433 74 I CB -0.465 37.565 38.000 0.050 0.000 1.082 74 I HN 0.316 nan 8.210 nan 0.000 0.432 75 D N -0.060 120.334 120.400 -0.010 0.000 2.123 75 D HA -0.154 4.486 4.640 0.000 0.000 0.200 75 D C 2.132 178.357 176.300 -0.125 0.000 0.976 75 D CA 1.250 55.192 54.000 -0.098 0.000 0.831 75 D CB -0.336 40.356 40.800 -0.180 0.000 0.974 75 D HN 0.381 nan 8.370 nan 0.000 0.469 76 H N 0.843 119.906 119.070 -0.011 0.000 2.321 76 H HA -0.039 4.517 4.556 0.000 0.000 0.300 76 H C 2.400 177.583 175.328 -0.242 0.000 1.087 76 H CA 0.435 56.410 56.048 -0.121 0.000 1.319 76 H CB -0.586 29.110 29.762 -0.109 0.000 1.379 76 H HN 0.138 nan 8.280 nan 0.000 0.501 77 L N 0.668 121.839 121.223 -0.086 0.000 1.997 77 L HA -0.227 4.113 4.340 0.000 0.000 0.216 77 L C 2.371 179.184 176.870 -0.095 0.000 1.074 77 L CA 2.062 56.816 54.840 -0.144 0.000 0.763 77 L CB -0.337 41.730 42.059 0.013 0.000 0.890 77 L HN 0.244 nan 8.230 nan 0.000 0.434 78 D N -1.258 119.111 120.400 -0.051 0.000 2.117 78 D HA -0.195 4.445 4.640 0.000 0.000 0.197 78 D C 1.810 178.079 176.300 -0.053 0.000 0.987 78 D CA 1.936 55.911 54.000 -0.042 0.000 0.829 78 D CB 0.214 40.996 40.800 -0.030 0.000 0.961 78 D HN 0.428 nan 8.370 nan 0.000 0.460 79 T N 0.544 115.063 114.554 -0.059 0.000 2.788 79 T HA -0.115 4.236 4.350 0.000 0.000 0.268 79 T C 2.107 176.766 174.700 -0.067 0.000 1.044 79 T CA 1.036 63.105 62.100 -0.052 0.000 1.139 79 T CB -0.044 68.804 68.868 -0.033 0.000 0.867 79 T HN 0.227 nan 8.240 nan 0.000 0.454 80 M N 0.757 120.294 119.600 -0.106 0.000 2.123 80 M HA 0.070 4.551 4.480 0.000 0.000 0.263 80 M C 2.922 179.169 176.300 -0.089 0.000 1.069 80 M CA 1.332 56.559 55.300 -0.123 0.000 1.133 80 M CB -0.479 31.993 32.600 -0.214 0.000 1.356 80 M HN 0.281 nan 8.290 nan 0.000 0.415 81 A N 0.710 123.481 122.820 -0.082 0.000 1.883 81 A HA -0.209 4.111 4.320 0.000 0.000 0.217 81 A C 1.910 179.468 177.584 -0.042 0.000 1.186 81 A CA 1.986 53.991 52.037 -0.054 0.000 0.624 81 A CB -0.813 18.162 19.000 -0.041 0.000 0.822 81 A HN 0.558 nan 8.150 nan 0.000 0.444 82 E N -1.297 118.878 120.200 -0.042 0.000 2.274 82 E HA -0.161 4.189 4.350 0.000 0.000 0.194 82 E C 2.183 178.761 176.600 -0.037 0.000 0.996 82 E CA 0.835 57.214 56.400 -0.035 0.000 0.840 82 E CB -0.057 29.624 29.700 -0.032 0.000 0.772 82 E HN 0.447 nan 8.360 nan 0.000 0.491 83 R N 1.363 121.837 120.500 -0.044 0.000 2.092 83 R HA -0.028 4.312 4.340 0.000 0.000 0.231 83 R C 1.879 178.155 176.300 -0.040 0.000 1.119 83 R CA 1.536 57.610 56.100 -0.043 0.000 0.970 83 R CB -0.632 29.639 30.300 -0.049 0.000 0.864 83 R HN 0.127 nan 8.270 nan 0.000 0.440 84 A N -0.131 122.665 122.820 -0.040 0.000 1.855 84 A HA -0.076 4.244 4.320 0.000 0.000 0.215 84 A C 2.294 179.860 177.584 -0.030 0.000 1.191 84 A CA 1.741 53.758 52.037 -0.034 0.000 0.613 84 A CB -0.848 18.132 19.000 -0.032 0.000 0.829 84 A HN 0.150 nan 8.150 nan 0.000 0.442 85 V N 0.086 119.983 119.914 -0.029 0.000 2.453 85 V HA -0.358 3.762 4.120 0.000 0.000 0.252 85 V C 2.617 178.692 176.094 -0.032 0.000 1.068 85 V CA 2.340 64.625 62.300 -0.026 0.000 1.070 85 V CB -1.029 30.781 31.823 -0.022 0.000 0.664 85 V HN 0.639 nan 8.190 nan 0.000 0.461 86 Q N -0.515 119.263 119.800 -0.036 0.000 2.124 86 Q HA -0.099 4.242 4.340 0.000 0.000 0.202 86 Q C 1.953 177.922 176.000 -0.051 0.000 0.977 86 Q CA 1.327 57.104 55.803 -0.044 0.000 0.850 86 Q CB -0.146 28.567 28.738 -0.041 0.000 0.901 86 Q HN 0.552 nan 8.270 nan 0.000 0.429 87 L N -0.937 120.259 121.223 -0.044 0.000 2.612 87 L HA 0.149 4.489 4.340 0.000 0.000 0.230 87 L C 1.013 177.858 176.870 -0.042 0.000 1.140 87 L CA 0.411 55.224 54.840 -0.045 0.000 0.896 87 L CB 0.002 42.039 42.059 -0.036 0.000 1.065 87 L HN 0.462 nan 8.230 nan 0.000 0.447 88 G N -0.580 108.196 108.800 -0.040 0.000 2.176 88 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 88 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 88 G C 0.605 175.497 174.900 -0.014 0.000 0.986 88 G CA -0.174 44.909 45.100 -0.029 0.000 0.643 88 G HN 0.501 nan 8.290 nan 0.000 0.522 89 G N -1.130 107.660 108.800 -0.017 0.000 2.516 89 G HA2 0.587 4.547 3.960 0.000 0.000 0.276 89 G HA3 0.587 4.547 3.960 0.000 0.000 0.276 89 G C -0.394 174.501 174.900 -0.009 0.000 1.390 89 G CA 0.226 45.319 45.100 -0.011 0.000 1.050 89 G HN 1.044 nan 8.290 nan 0.000 0.519 90 V N 0.384 120.294 119.914 -0.007 0.000 2.482 90 V HA 0.569 4.690 4.120 0.000 0.000 0.295 90 V C 0.471 176.561 176.094 -0.007 0.000 1.026 90 V CA -0.781 61.517 62.300 -0.005 0.000 0.856 90 V CB 1.058 32.880 31.823 -0.000 0.000 1.001 90 V HN 1.068 nan 8.190 nan 0.000 0.424 91 A N 6.588 129.403 122.820 -0.009 0.000 2.492 91 A HA 0.610 4.930 4.320 0.000 0.000 0.254 91 A C -0.352 177.230 177.584 -0.004 0.000 1.091 91 A CA 0.147 52.178 52.037 -0.011 0.000 0.768 91 A CB -0.060 18.931 19.000 -0.014 0.000 1.028 91 A HN 0.809 nan 8.150 nan 0.000 0.498 92 L N 3.184 124.406 121.223 -0.001 0.000 2.294 92 L HA 0.591 4.931 4.340 0.000 0.000 0.283 92 L C 0.975 177.851 176.870 0.009 0.000 1.015 92 L CA -0.076 54.767 54.840 0.005 0.000 0.831 92 L CB 1.764 43.826 42.059 0.006 0.000 1.217 92 L HN 0.876 nan 8.230 nan 0.000 0.420 93 G N 0.633 109.440 108.800 0.012 0.000 4.530 93 G HA2 0.076 4.036 3.960 0.000 0.000 0.284 93 G HA3 0.076 4.036 3.960 0.000 0.000 0.284 93 G C 0.297 175.209 174.900 0.021 0.000 1.008 93 G CA -0.021 45.089 45.100 0.018 0.000 0.770 93 G HN 0.509 nan 8.290 nan 0.000 0.424 94 T N -2.883 111.682 114.554 0.019 0.000 2.868 94 T HA 0.297 4.647 4.350 0.000 0.000 0.292 94 T C 1.526 176.241 174.700 0.025 0.000 1.028 94 T CA 0.653 62.765 62.100 0.021 0.000 1.059 94 T CB 1.799 70.678 68.868 0.018 0.000 0.991 94 T HN -0.060 nan 8.240 nan 0.000 0.531 95 T N 0.922 115.492 114.554 0.028 0.000 2.778 95 T HA -0.179 4.172 4.350 0.000 0.000 0.269 95 T C 1.887 176.604 174.700 0.029 0.000 1.050 95 T CA 1.764 63.883 62.100 0.031 0.000 1.137 95 T CB -0.451 68.437 68.868 0.034 0.000 0.860 95 T HN 0.666 nan 8.240 nan 0.000 0.468 96 Q N 0.633 120.448 119.800 0.025 0.000 1.965 96 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 96 Q C 2.562 178.575 176.000 0.021 0.000 0.981 96 Q CA 1.299 57.115 55.803 0.022 0.000 0.834 96 Q CB -1.342 27.408 28.738 0.019 0.000 0.900 96 Q HN 0.487 nan 8.270 nan 0.000 0.426 97 V N 1.942 121.868 119.914 0.020 0.000 2.380 97 V HA -0.244 3.876 4.120 0.000 0.000 0.251 97 V C 2.454 178.561 176.094 0.022 0.000 1.063 97 V CA 1.375 63.686 62.300 0.019 0.000 1.055 97 V CB -0.611 31.223 31.823 0.017 0.000 0.657 97 V HN 0.242 nan 8.190 nan 0.000 0.455 98 I N 0.943 121.528 120.570 0.025 0.000 2.133 98 I HA -0.206 3.965 4.170 0.000 0.000 0.238 98 I C 2.432 178.566 176.117 0.028 0.000 1.074 98 I CA 1.919 63.236 61.300 0.028 0.000 1.342 98 I CB -1.657 36.362 38.000 0.032 0.000 1.053 98 I HN 0.500 nan 8.210 nan 0.000 0.404 99 N N 0.636 119.354 118.700 0.030 0.000 2.443 99 N HA -0.174 4.566 4.740 0.000 0.000 0.184 99 N C 1.745 177.270 175.510 0.026 0.000 1.037 99 N CA 1.448 54.516 53.050 0.031 0.000 0.896 99 N CB 0.155 38.662 38.487 0.033 0.000 0.959 99 N HN 0.269 nan 8.380 nan 0.000 0.442 100 S N -0.562 115.152 115.700 0.023 0.000 2.486 100 S HA 0.190 4.660 4.470 0.000 0.000 0.220 100 S C 1.260 175.870 174.600 0.018 0.000 1.011 100 S CA 0.196 58.408 58.200 0.019 0.000 0.921 100 S CB 0.211 63.421 63.200 0.017 0.000 0.785 100 S HN 0.315 nan 8.310 nan 0.000 0.517 101 K N 0.742 121.153 120.400 0.019 0.000 2.517 101 K HA 0.145 4.465 4.320 0.000 0.000 0.210 101 K C 0.027 176.637 176.600 0.017 0.000 1.166 101 K CA -0.033 56.264 56.287 0.017 0.000 1.030 101 K CB 1.043 33.552 32.500 0.016 0.000 0.974 101 K HN 0.203 nan 8.250 nan 0.000 0.585 102 T N 2.902 117.468 114.554 0.020 0.000 2.916 102 T HA 0.100 4.450 4.350 0.000 0.000 0.303 102 T C -1.663 173.045 174.700 0.014 0.000 1.025 102 T CA -1.141 60.970 62.100 0.018 0.000 1.142 102 T CB 0.791 69.671 68.868 0.021 0.000 0.947 102 T HN 0.025 nan 8.240 nan 0.000 0.544 103 P HA 0.240 nan 4.420 nan 0.000 0.262 103 P C -0.286 177.016 177.300 0.004 0.000 1.304 103 P CA 0.020 63.123 63.100 0.005 0.000 0.859 103 P CB 0.176 31.875 31.700 -0.001 0.000 1.310 104 L N 0.660 121.888 121.223 0.009 0.000 2.282 104 L HA 0.337 4.677 4.340 0.000 0.000 0.288 104 L C 0.642 177.534 176.870 0.037 0.000 1.033 104 L CA -0.901 53.951 54.840 0.019 0.000 0.807 104 L CB 1.412 43.480 42.059 0.014 0.000 1.209 104 L HN -0.237 nan 8.230 nan 0.000 0.423 105 K N 2.272 122.695 120.400 0.038 0.000 2.436 105 K HA 0.041 4.361 4.320 0.000 0.000 0.282 105 K C 0.472 177.109 176.600 0.062 0.000 1.044 105 K CA -0.040 56.269 56.287 0.037 0.000 1.028 105 K CB 0.651 33.163 32.500 0.020 0.000 0.919 105 K HN 0.561 nan 8.250 nan 0.000 0.474 106 S N 3.245 118.983 115.700 0.063 0.000 2.806 106 S HA -0.214 4.256 4.470 0.000 0.000 0.334 106 S C -0.459 174.211 174.600 0.117 0.000 1.226 106 S CA -0.012 58.243 58.200 0.092 0.000 1.017 106 S CB 0.036 63.276 63.200 0.067 0.000 0.712 106 S HN 0.382 nan 8.310 nan 0.000 0.491 107 Y N 6.987 127.313 120.300 0.043 0.000 2.359 107 Y HA 0.361 4.911 4.550 0.000 0.000 0.334 107 Y C -1.633 174.296 175.900 0.047 0.000 1.058 107 Y CA -2.020 56.112 58.100 0.053 0.000 1.244 107 Y CB 0.674 39.181 38.460 0.078 0.000 1.187 107 Y HN 0.539 nan 8.280 nan 0.000 0.510 108 P HA -0.056 nan 4.420 nan 0.000 0.261 108 P C -0.223 177.096 177.300 0.033 0.000 1.183 108 P CA 0.575 63.591 63.100 -0.140 0.000 0.761 108 P CB 0.687 32.215 31.700 -0.286 0.000 0.785 109 L N 2.357 123.624 121.223 0.073 0.000 2.688 109 L HA 0.108 4.448 4.340 0.000 0.000 0.234 109 L C 1.175 178.070 176.870 0.041 0.000 1.192 109 L CA 0.267 55.180 54.840 0.121 0.000 0.984 109 L CB -0.547 41.584 42.059 0.121 0.000 1.232 109 L HN 0.413 nan 8.230 nan 0.000 0.465 110 D N 0.141 120.511 120.400 -0.049 0.000 2.486 110 D HA 0.051 4.692 4.640 0.000 0.000 0.243 110 D C 0.772 176.896 176.300 -0.293 0.000 1.146 110 D CA -0.203 53.731 54.000 -0.109 0.000 0.821 110 D CB 0.192 40.975 40.800 -0.027 0.000 1.201 110 D HN 0.350 nan 8.370 nan 0.000 0.525 111 I N -1.125 119.248 120.570 -0.328 0.000 2.779 111 I HA 0.221 4.391 4.170 0.000 0.000 0.285 111 I C 0.595 176.379 176.117 -0.554 0.000 1.134 111 I CA -0.084 60.977 61.300 -0.399 0.000 1.398 111 I CB 0.746 38.447 38.000 -0.498 0.000 1.404 111 I HN -0.176 nan 8.210 nan 0.000 0.587 112 H N 1.988 121.045 119.070 -0.022 0.000 2.998 112 H HA 0.156 4.712 4.556 0.000 0.000 0.223 112 H C 0.172 175.610 175.328 0.183 0.000 0.906 112 H CA -0.190 55.950 56.048 0.154 0.000 1.014 112 H CB 0.031 29.851 29.762 0.097 0.000 1.389 112 H HN 0.713 nan 8.280 nan 0.000 0.467 113 N N 1.337 120.149 118.700 0.187 0.000 2.395 113 N HA -0.057 4.683 4.740 0.000 0.000 0.246 113 N C 1.432 177.073 175.510 0.218 0.000 1.246 113 N CA 0.248 53.394 53.050 0.160 0.000 0.879 113 N CB 1.163 39.699 38.487 0.082 0.000 1.098 113 N HN -0.185 nan 8.380 nan 0.000 0.444 114 V N 1.952 121.992 119.914 0.211 0.000 2.255 114 V HA -0.253 3.867 4.120 0.000 0.000 0.247 114 V C 2.189 178.384 176.094 0.169 0.000 1.051 114 V CA 1.613 64.046 62.300 0.222 0.000 1.018 114 V CB -0.693 31.230 31.823 0.166 0.000 0.641 114 V HN 0.716 nan 8.190 nan 0.000 0.445 115 Q N -0.356 119.508 119.800 0.106 0.000 2.181 115 Q HA -0.219 4.121 4.340 0.000 0.000 0.205 115 Q C 1.999 178.033 176.000 0.057 0.000 0.980 115 Q CA 1.629 57.474 55.803 0.071 0.000 0.862 115 Q CB -0.577 28.189 28.738 0.046 0.000 0.905 115 Q HN 0.654 nan 8.270 nan 0.000 0.429 116 D N -0.260 120.161 120.400 0.034 0.000 2.078 116 D HA -0.136 4.504 4.640 0.000 0.000 0.193 116 D C 1.909 178.185 176.300 -0.039 0.000 0.990 116 D CA 1.002 54.973 54.000 -0.049 0.000 0.827 116 D CB -0.321 40.395 40.800 -0.140 0.000 0.975 116 D HN 0.357 nan 8.370 nan 0.000 0.451 117 H N -0.004 119.120 119.070 0.090 0.000 2.352 117 H HA -0.097 4.459 4.556 0.000 0.000 0.299 117 H C 2.243 177.664 175.328 0.155 0.000 1.097 117 H CA 0.636 56.791 56.048 0.178 0.000 1.311 117 H CB -0.355 29.537 29.762 0.217 0.000 1.377 117 H HN 0.075 nan 8.280 nan 0.000 0.504 118 L N 1.387 122.744 121.223 0.223 0.000 2.013 118 L HA -0.213 4.127 4.340 0.000 0.000 0.212 118 L C 2.384 179.316 176.870 0.104 0.000 1.073 118 L CA 1.749 56.669 54.840 0.133 0.000 0.753 118 L CB -0.532 41.580 42.059 0.088 0.000 0.890 118 L HN 0.151 nan 8.230 nan 0.000 0.432 119 K N -1.132 119.314 120.400 0.077 0.000 2.057 119 K HA -0.151 4.169 4.320 0.000 0.000 0.207 119 K C 1.967 178.602 176.600 0.059 0.000 1.049 119 K CA 1.142 57.459 56.287 0.051 0.000 0.931 119 K CB -0.151 32.361 32.500 0.019 0.000 0.714 119 K HN 0.241 nan 8.250 nan 0.000 0.440 120 E N 1.100 121.331 120.200 0.051 0.000 2.077 120 E HA -0.163 4.188 4.350 0.000 0.000 0.193 120 E C 2.148 178.878 176.600 0.216 0.000 0.989 120 E CA 1.049 57.471 56.400 0.036 0.000 0.800 120 E CB -0.242 29.350 29.700 -0.180 0.000 0.746 120 E HN 0.289 nan 8.360 nan 0.000 0.452 121 L N 0.517 121.923 121.223 0.306 0.000 2.017 121 L HA -0.170 4.170 4.340 0.000 0.000 0.208 121 L C 2.594 179.609 176.870 0.242 0.000 1.073 121 L CA 1.210 56.245 54.840 0.325 0.000 0.745 121 L CB -0.611 41.566 42.059 0.196 0.000 0.894 121 L HN 0.066 nan 8.230 nan 0.000 0.432 122 A N 0.010 122.905 122.820 0.125 0.000 1.927 122 A HA -0.295 4.025 4.320 0.000 0.000 0.220 122 A C 1.905 179.565 177.584 0.127 0.000 1.185 122 A CA 2.349 54.444 52.037 0.096 0.000 0.639 122 A CB -0.656 18.383 19.000 0.066 0.000 0.820 122 A HN 0.412 nan 8.150 nan 0.000 0.451 123 D N -0.614 119.854 120.400 0.114 0.000 2.078 123 D HA -0.126 4.514 4.640 0.000 0.000 0.193 123 D C 2.245 178.603 176.300 0.098 0.000 0.990 123 D CA 1.205 55.257 54.000 0.087 0.000 0.827 123 D CB -0.363 40.473 40.800 0.060 0.000 0.975 123 D HN 0.273 nan 8.370 nan 0.000 0.451 124 R N 0.098 120.680 120.500 0.138 0.000 2.091 124 R HA -0.147 4.194 4.340 0.000 0.000 0.238 124 R C 2.430 178.754 176.300 0.039 0.000 1.136 124 R CA 0.853 57.010 56.100 0.095 0.000 0.959 124 R CB -1.267 29.120 30.300 0.146 0.000 0.856 124 R HN 0.381 nan 8.270 nan 0.000 0.437 125 Y N 1.161 121.446 120.300 -0.024 0.000 2.181 125 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 125 Y C 2.612 178.462 175.900 -0.085 0.000 1.146 125 Y CA 1.366 59.419 58.100 -0.079 0.000 1.164 125 Y CB -0.645 37.772 38.460 -0.071 0.000 0.982 125 Y HN 0.136 nan 8.280 nan 0.000 0.515 126 A N 0.228 123.114 122.820 0.110 0.000 1.883 126 A HA -0.207 4.113 4.320 0.000 0.000 0.217 126 A C 2.284 179.863 177.584 -0.008 0.000 1.186 126 A CA 1.945 54.008 52.037 0.043 0.000 0.624 126 A CB -1.114 17.915 19.000 0.048 0.000 0.822 126 A HN 0.472 nan 8.150 nan 0.000 0.444 127 I N -0.380 120.181 120.570 -0.014 0.000 2.091 127 I HA -0.273 3.897 4.170 0.000 0.000 0.239 127 I C 2.407 178.478 176.117 -0.076 0.000 1.061 127 I CA 1.724 63.003 61.300 -0.036 0.000 1.317 127 I CB -0.553 37.429 38.000 -0.030 0.000 1.031 127 I HN 0.187 nan 8.210 nan 0.000 0.401 128 V N 1.091 120.920 119.914 -0.142 0.000 2.332 128 V HA -0.322 3.798 4.120 0.000 0.000 0.248 128 V C 2.694 178.669 176.094 -0.199 0.000 1.055 128 V CA 2.024 64.187 62.300 -0.228 0.000 1.038 128 V CB -1.250 30.300 31.823 -0.455 0.000 0.651 128 V HN 0.526 nan 8.190 nan 0.000 0.450 129 A N 0.597 123.313 122.820 -0.172 0.000 1.851 129 A HA -0.298 4.022 4.320 0.000 0.000 0.216 129 A C 2.083 179.619 177.584 -0.080 0.000 1.195 129 A CA 2.439 54.399 52.037 -0.128 0.000 0.622 129 A CB -0.983 17.969 19.000 -0.080 0.000 0.831 129 A HN 0.689 nan 8.150 nan 0.000 0.444 130 N N -0.510 118.156 118.700 -0.056 0.000 2.104 130 N HA -0.198 4.542 4.740 0.000 0.000 0.190 130 N C 1.605 177.094 175.510 -0.035 0.000 1.024 130 N CA 1.202 54.229 53.050 -0.038 0.000 0.853 130 N CB -0.200 38.272 38.487 -0.025 0.000 1.008 130 N HN 0.593 nan 8.380 nan 0.000 0.424 131 D N 1.025 121.402 120.400 -0.037 0.000 2.078 131 D HA -0.115 4.525 4.640 0.000 0.000 0.193 131 D C 1.944 178.238 176.300 -0.011 0.000 0.990 131 D CA 0.654 54.640 54.000 -0.022 0.000 0.827 131 D CB -0.468 40.319 40.800 -0.021 0.000 0.975 131 D HN -0.029 nan 8.370 nan 0.000 0.451 132 V N 0.625 120.537 119.914 -0.003 0.000 2.469 132 V HA -0.206 3.914 4.120 0.000 0.000 0.251 132 V C 2.651 178.740 176.094 -0.010 0.000 1.064 132 V CA 2.317 64.633 62.300 0.027 0.000 1.066 132 V CB -0.475 31.407 31.823 0.098 0.000 0.667 132 V HN 0.193 nan 8.190 nan 0.000 0.461 133 R N -0.286 120.196 120.500 -0.030 0.000 2.096 133 R HA -0.141 4.199 4.340 0.000 0.000 0.235 133 R C 2.345 178.627 176.300 -0.030 0.000 1.127 133 R CA 1.746 57.823 56.100 -0.039 0.000 0.968 133 R CB -0.174 30.098 30.300 -0.047 0.000 0.861 133 R HN 0.488 nan 8.270 nan 0.000 0.440 134 K N -0.456 119.929 120.400 -0.024 0.000 2.167 134 K HA 0.027 4.347 4.320 0.000 0.000 0.203 134 K C 1.916 178.506 176.600 -0.017 0.000 1.052 134 K CA 0.895 57.170 56.287 -0.020 0.000 0.956 134 K CB 0.085 32.575 32.500 -0.017 0.000 0.735 134 K HN 0.183 nan 8.250 nan 0.000 0.451 135 A N 1.552 124.363 122.820 -0.014 0.000 2.070 135 A HA -0.113 4.207 4.320 0.000 0.000 0.220 135 A C 1.978 179.550 177.584 -0.020 0.000 1.159 135 A CA 0.990 53.019 52.037 -0.013 0.000 0.656 135 A CB -0.599 18.398 19.000 -0.005 0.000 0.800 135 A HN 0.160 nan 8.150 nan 0.000 0.453 136 I N -0.410 120.145 120.570 -0.025 0.000 2.142 136 I HA -0.220 3.950 4.170 0.000 0.000 0.240 136 I C 2.613 178.714 176.117 -0.025 0.000 1.078 136 I CA 1.456 62.738 61.300 -0.030 0.000 1.343 136 I CB -0.671 37.309 38.000 -0.034 0.000 1.046 136 I HN 0.392 nan 8.210 nan 0.000 0.405 137 G N -0.376 108.410 108.800 -0.023 0.000 2.650 137 G HA2 -0.185 3.776 3.960 0.000 0.000 0.214 137 G HA3 -0.185 3.776 3.960 0.000 0.000 0.214 137 G C 1.457 176.346 174.900 -0.018 0.000 1.136 137 G CA 0.166 45.254 45.100 -0.020 0.000 0.789 137 G HN 0.453 nan 8.290 nan 0.000 0.536 138 E N 0.133 120.322 120.200 -0.017 0.000 2.478 138 E HA 0.327 4.678 4.350 0.000 0.000 0.194 138 E C 1.080 177.671 176.600 -0.016 0.000 1.045 138 E CA -0.175 56.216 56.400 -0.015 0.000 0.868 138 E CB 0.087 29.779 29.700 -0.013 0.000 0.885 138 E HN 0.288 nan 8.360 nan 0.000 0.505 139 A N 1.166 123.975 122.820 -0.019 0.000 2.276 139 A HA 0.219 4.539 4.320 0.000 0.000 0.300 139 A C 0.530 178.102 177.584 -0.019 0.000 1.235 139 A CA -0.523 51.501 52.037 -0.021 0.000 0.867 139 A CB 0.701 19.686 19.000 -0.026 0.000 1.137 139 A HN 0.129 nan 8.150 nan 0.000 0.527 140 K N 1.452 121.841 120.400 -0.018 0.000 2.007 140 K HA -0.081 4.239 4.320 0.000 0.000 0.206 140 K C 0.199 176.788 176.600 -0.018 0.000 1.047 140 K CA 0.998 57.276 56.287 -0.016 0.000 0.937 140 K CB -0.114 32.377 32.500 -0.015 0.000 0.718 140 K HN 0.759 nan 8.250 nan 0.000 0.438 141 D N 1.825 122.213 120.400 -0.020 0.000 2.412 141 D HA -0.063 4.577 4.640 0.000 0.000 0.257 141 D C 0.446 176.732 176.300 -0.023 0.000 1.217 141 D CA 0.231 54.218 54.000 -0.022 0.000 0.897 141 D CB 0.495 41.281 40.800 -0.025 0.000 1.132 141 D HN 0.053 nan 8.370 nan 0.000 0.493 142 D N 3.378 123.766 120.400 -0.020 0.000 2.106 142 D HA -0.193 4.447 4.640 0.000 0.000 0.191 142 D C 1.065 177.352 176.300 -0.022 0.000 0.997 142 D CA 1.151 55.139 54.000 -0.020 0.000 0.834 142 D CB 0.131 40.921 40.800 -0.018 0.000 0.956 142 D HN 0.549 nan 8.370 nan 0.000 0.448 143 D N 0.195 120.581 120.400 -0.023 0.000 2.092 143 D HA -0.111 4.529 4.640 0.000 0.000 0.193 143 D C 2.104 178.387 176.300 -0.028 0.000 0.994 143 D CA 1.324 55.310 54.000 -0.024 0.000 0.828 143 D CB -0.686 40.099 40.800 -0.025 0.000 0.963 143 D HN 0.152 nan 8.370 nan 0.000 0.450 144 T N 0.543 115.078 114.554 -0.031 0.000 2.803 144 T HA -0.115 4.235 4.350 0.000 0.000 0.269 144 T C 1.937 176.613 174.700 -0.040 0.000 1.052 144 T CA 1.407 63.484 62.100 -0.038 0.000 1.136 144 T CB -0.253 68.592 68.868 -0.037 0.000 0.864 144 T HN 0.213 nan 8.240 nan 0.000 0.467 145 A N 1.426 124.225 122.820 -0.034 0.000 1.930 145 A HA -0.102 4.218 4.320 0.000 0.000 0.217 145 A C 2.079 179.641 177.584 -0.036 0.000 1.175 145 A CA 1.897 53.914 52.037 -0.034 0.000 0.627 145 A CB -0.756 18.227 19.000 -0.028 0.000 0.815 145 A HN 0.504 nan 8.150 nan 0.000 0.443 146 D N -0.013 120.368 120.400 -0.031 0.000 2.084 146 D HA -0.148 4.492 4.640 0.000 0.000 0.194 146 D C 1.764 178.046 176.300 -0.030 0.000 0.990 146 D CA 1.591 55.575 54.000 -0.027 0.000 0.826 146 D CB -0.215 40.573 40.800 -0.020 0.000 0.971 146 D HN 0.461 nan 8.370 nan 0.000 0.453 147 I N 0.132 120.683 120.570 -0.032 0.000 2.118 147 I HA -0.295 3.875 4.170 0.000 0.000 0.241 147 I C 2.402 178.477 176.117 -0.069 0.000 1.070 147 I CA 0.905 62.184 61.300 -0.034 0.000 1.327 147 I CB -0.364 37.609 38.000 -0.045 0.000 1.034 147 I HN 0.169 nan 8.210 nan 0.000 0.405 148 L N -0.021 121.154 121.223 -0.079 0.000 2.083 148 L HA -0.202 4.138 4.340 0.000 0.000 0.209 148 L C 2.620 179.432 176.870 -0.097 0.000 1.083 148 L CA 1.512 56.295 54.840 -0.095 0.000 0.752 148 L CB -0.987 41.033 42.059 -0.066 0.000 0.899 148 L HN 0.299 nan 8.230 nan 0.000 0.433 149 T N -0.091 114.418 114.554 -0.075 0.000 2.708 149 T HA -0.157 4.193 4.350 0.000 0.000 0.266 149 T C 2.088 176.731 174.700 -0.095 0.000 1.037 149 T CA 1.256 63.313 62.100 -0.073 0.000 1.146 149 T CB -0.295 68.543 68.868 -0.049 0.000 0.865 149 T HN 0.441 nan 8.240 nan 0.000 0.435 150 A N 1.710 124.483 122.820 -0.077 0.000 1.892 150 A HA 0.041 4.361 4.320 0.000 0.000 0.218 150 A C 2.669 180.107 177.584 -0.243 0.000 1.188 150 A CA 2.087 54.093 52.037 -0.051 0.000 0.631 150 A CB -1.234 17.805 19.000 0.065 0.000 0.822 150 A HN 0.527 nan 8.150 nan 0.000 0.447 151 A N -1.007 121.525 122.820 -0.481 0.000 1.898 151 A HA -0.077 4.244 4.320 0.000 0.000 0.216 151 A C 2.494 179.843 177.584 -0.391 0.000 1.181 151 A CA 2.193 53.702 52.037 -0.880 0.000 0.620 151 A CB -0.967 17.705 19.000 -0.547 0.000 0.819 151 A HN 0.624 nan 8.150 nan 0.000 0.442 152 S N -0.600 114.971 115.700 -0.216 0.000 2.348 152 S HA -0.234 4.236 4.470 0.000 0.000 0.221 152 S C 2.197 176.680 174.600 -0.195 0.000 1.033 152 S CA 1.738 59.845 58.200 -0.155 0.000 1.010 152 S CB -0.371 62.767 63.200 -0.102 0.000 0.891 152 S HN 0.564 nan 8.310 nan 0.000 0.442 153 R N 0.723 121.118 120.500 -0.175 0.000 2.119 153 R HA -0.126 4.214 4.340 0.000 0.000 0.246 153 R C 1.854 178.023 176.300 -0.218 0.000 1.146 153 R CA 2.154 58.164 56.100 -0.151 0.000 0.962 153 R CB -0.452 29.791 30.300 -0.096 0.000 0.863 153 R HN 0.405 nan 8.270 nan 0.000 0.442 154 D N -0.351 119.859 120.400 -0.316 0.000 2.123 154 D HA -0.086 4.554 4.640 0.000 0.000 0.200 154 D C 1.862 177.562 176.300 -1.001 0.000 0.976 154 D CA 0.924 54.571 54.000 -0.588 0.000 0.831 154 D CB -0.017 40.507 40.800 -0.460 0.000 0.974 154 D HN 0.226 nan 8.370 nan 0.000 0.469 155 L N 0.667 121.499 121.223 -0.651 0.000 2.046 155 L HA -0.171 4.169 4.340 0.000 0.000 0.208 155 L C 1.865 178.578 176.870 -0.261 0.000 1.077 155 L CA 1.022 55.575 54.840 -0.477 0.000 0.747 155 L CB -0.136 41.730 42.059 -0.322 0.000 0.896 155 L HN -0.082 nan 8.230 nan 0.000 0.432 156 D N -0.298 119.980 120.400 -0.204 0.000 2.178 156 D HA -0.197 4.444 4.640 0.000 0.000 0.201 156 D C 2.082 178.359 176.300 -0.038 0.000 0.980 156 D CA 0.991 54.934 54.000 -0.095 0.000 0.842 156 D CB 0.014 40.757 40.800 -0.096 0.000 0.948 156 D HN 0.216 nan 8.370 nan 0.000 0.472 157 K N -0.095 120.239 120.400 -0.110 0.000 2.057 157 K HA -0.075 4.245 4.320 0.000 0.000 0.206 157 K C 2.159 178.727 176.600 -0.054 0.000 1.050 157 K CA 0.769 57.041 56.287 -0.025 0.000 0.935 157 K CB -0.191 32.261 32.500 -0.081 0.000 0.715 157 K HN 0.163 nan 8.250 nan 0.000 0.439 158 F N 0.763 120.513 119.950 -0.334 0.000 2.113 158 F HA -0.225 4.303 4.527 0.000 0.000 0.297 158 F C 2.372 177.921 175.800 -0.418 0.000 1.103 158 F CA -0.050 57.579 58.000 -0.618 0.000 1.248 158 F CB -0.273 38.139 39.000 -0.981 0.000 0.999 158 F HN 0.100 nan 8.300 nan 0.000 0.475 159 L N 0.592 121.810 121.223 -0.008 0.000 2.013 159 L HA -0.267 4.073 4.340 0.000 0.000 0.212 159 L C 2.194 179.135 176.870 0.118 0.000 1.073 159 L CA 1.946 56.804 54.840 0.029 0.000 0.753 159 L CB -1.176 40.928 42.059 0.077 0.000 0.890 159 L HN 0.367 nan 8.230 nan 0.000 0.432 160 W N -0.023 121.266 121.300 -0.018 0.000 2.338 160 W HA -0.255 4.405 4.660 0.000 0.000 0.304 160 W C 2.277 178.927 176.519 0.218 0.000 1.212 160 W CA 1.893 59.269 57.345 0.051 0.000 1.264 160 W CB -0.927 28.530 29.460 -0.005 0.000 1.142 160 W HN 0.223 nan 8.180 nan 0.000 0.512 161 F N 0.177 119.981 119.950 -0.244 0.000 2.134 161 F HA -0.240 4.287 4.527 0.000 0.000 0.299 161 F C 2.371 178.068 175.800 -0.173 0.000 1.097 161 F CA 1.274 59.050 58.000 -0.374 0.000 1.264 161 F CB -0.529 38.435 39.000 -0.060 0.000 1.001 161 F HN -0.179 nan 8.300 nan 0.000 0.479 162 I N 0.303 120.946 120.570 0.121 0.000 2.127 162 I HA -0.309 3.862 4.170 0.000 0.000 0.241 162 I C 2.223 178.355 176.117 0.026 0.000 1.075 162 I CA 1.559 62.879 61.300 0.034 0.000 1.334 162 I CB -0.652 37.292 38.000 -0.092 0.000 1.040 162 I HN 0.162 nan 8.210 nan 0.000 0.405 163 E N 0.663 120.893 120.200 0.050 0.000 2.085 163 E HA -0.192 4.158 4.350 0.000 0.000 0.194 163 E C 2.237 178.873 176.600 0.060 0.000 0.994 163 E CA 1.596 58.039 56.400 0.072 0.000 0.801 163 E CB -0.099 29.675 29.700 0.124 0.000 0.743 163 E HN 0.367 nan 8.360 nan 0.000 0.453 164 S N 0.734 116.451 115.700 0.029 0.000 2.507 164 S HA -0.076 4.394 4.470 0.000 0.000 0.235 164 S C 1.220 175.800 174.600 -0.033 0.000 0.988 164 S CA 0.763 58.962 58.200 -0.002 0.000 0.944 164 S CB -0.147 62.979 63.200 -0.123 0.000 0.762 164 S HN 0.260 nan 8.310 nan 0.000 0.526 165 N N 0.201 118.878 118.700 -0.038 0.000 2.299 165 N HA 0.275 5.015 4.740 0.000 0.000 0.187 165 N C -0.213 175.294 175.510 -0.005 0.000 1.099 165 N CA 0.045 53.070 53.050 -0.041 0.000 0.867 165 N CB 0.292 38.742 38.487 -0.062 0.000 0.974 165 N HN 0.319 nan 8.380 nan 0.000 0.477 166 I N 1.992 122.571 120.570 0.014 0.000 2.436 166 I HA -0.007 4.163 4.170 0.000 0.000 0.289 166 I C 0.689 176.821 176.117 0.025 0.000 1.083 166 I CA -0.085 61.231 61.300 0.027 0.000 1.372 166 I CB 0.480 38.502 38.000 0.036 0.000 1.408 166 I HN 0.167 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.214 120.200 0.023 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.413 56.400 0.021 0.000 0.976 167 E CB 0.000 29.711 29.700 0.019 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440