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 1f33_1_J 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 0.000 174.708 174.700 0.014 0.000 1.109 12 T CA 0.000 62.110 62.100 0.016 0.000 1.349 12 T CB 0.000 68.877 68.868 0.016 0.000 0.612 13 N N -0.636 118.073 118.700 0.016 0.000 2.149 13 N HA 0.266 5.006 4.740 0.000 0.000 0.311 13 N C -1.152 174.365 175.510 0.013 0.000 1.063 13 N CA -0.005 53.052 53.050 0.012 0.000 0.690 13 N CB 0.255 38.746 38.487 0.007 0.000 1.958 13 N HN 0.452 nan 8.380 nan 0.000 0.766 14 L N 2.386 123.618 121.223 0.015 0.000 2.313 14 L HA 0.366 4.706 4.340 0.000 0.000 0.282 14 L C -0.201 176.685 176.870 0.027 0.000 1.092 14 L CA -0.675 54.172 54.840 0.012 0.000 0.831 14 L CB 0.485 42.548 42.059 0.006 0.000 1.159 14 L HN 0.044 nan 8.230 nan 0.000 0.442 15 L N 3.474 124.709 121.223 0.020 0.000 2.467 15 L HA 0.086 4.427 4.340 0.000 0.000 0.270 15 L C -0.029 176.873 176.870 0.053 0.000 1.205 15 L CA 0.369 55.235 54.840 0.044 0.000 0.828 15 L CB -0.172 41.903 42.059 0.026 0.000 1.101 15 L HN 0.314 nan 8.230 nan 0.000 0.479 16 Y N 0.927 121.224 120.300 -0.004 0.000 2.411 16 Y HA 0.399 4.950 4.550 0.000 0.000 0.333 16 Y C 0.282 176.179 175.900 -0.005 0.000 1.186 16 Y CA 0.440 58.537 58.100 -0.004 0.000 1.381 16 Y CB 0.892 39.349 38.460 -0.004 0.000 1.273 16 Y HN 0.626 nan 8.280 nan 0.000 0.546 17 T N 5.864 119.745 114.554 -1.121 0.000 3.047 17 T HA 0.278 4.628 4.350 0.000 0.000 0.340 17 T C 0.170 174.359 174.700 -0.853 0.000 1.421 17 T CA -0.814 60.803 62.100 -0.806 0.000 1.090 17 T CB 1.035 69.704 68.868 -0.333 0.000 1.292 17 T HN 0.844 nan 8.240 nan 0.000 0.480 18 R N 1.930 122.115 120.500 -0.524 0.000 2.328 18 R HA 0.033 4.373 4.340 0.000 0.000 0.207 18 R C 0.981 177.183 176.300 -0.164 0.000 1.056 18 R CA 0.122 56.075 56.100 -0.244 0.000 1.016 18 R CB -0.109 30.146 30.300 -0.074 0.000 0.872 18 R HN 0.450 nan 8.270 nan 0.000 0.471 19 N N 2.711 121.302 118.700 -0.182 0.000 2.440 19 N HA -0.093 4.647 4.740 0.000 0.000 0.265 19 N C -0.535 174.914 175.510 -0.103 0.000 1.239 19 N CA 0.352 53.333 53.050 -0.115 0.000 0.909 19 N CB 0.798 39.220 38.487 -0.108 0.000 1.066 19 N HN 0.124 nan 8.380 nan 0.000 0.474 20 D N 2.896 123.258 120.400 -0.064 0.000 2.889 20 D HA 0.060 4.700 4.640 0.000 0.000 0.243 20 D C -0.157 176.122 176.300 -0.034 0.000 1.270 20 D CA -0.403 53.571 54.000 -0.044 0.000 0.838 20 D CB -0.300 40.485 40.800 -0.024 0.000 1.040 20 D HN 0.013 nan 8.370 nan 0.000 0.480 21 V N 1.336 121.225 119.914 -0.041 0.000 2.583 21 V HA 0.178 4.298 4.120 0.000 0.000 0.287 21 V C 1.011 177.090 176.094 -0.026 0.000 1.051 21 V CA -0.787 61.494 62.300 -0.032 0.000 1.010 21 V CB 1.125 32.927 31.823 -0.035 0.000 0.988 21 V HN 0.529 nan 8.190 nan 0.000 0.478 22 S N 2.385 118.074 115.700 -0.018 0.000 2.573 22 S HA -0.049 4.422 4.470 0.000 0.000 0.297 22 S C 0.684 175.277 174.600 -0.013 0.000 1.280 22 S CA -0.123 58.070 58.200 -0.012 0.000 1.061 22 S CB 0.226 63.420 63.200 -0.009 0.000 0.812 22 S HN 0.754 nan 8.310 nan 0.000 0.500 23 D N 2.246 122.641 120.400 -0.007 0.000 2.221 23 D HA -0.100 4.540 4.640 0.000 0.000 0.204 23 D C 1.998 178.293 176.300 -0.007 0.000 0.982 23 D CA 1.564 55.560 54.000 -0.006 0.000 0.857 23 D CB -0.336 40.466 40.800 0.003 0.000 0.934 23 D HN 0.605 nan 8.370 nan 0.000 0.475 24 S N 0.126 115.822 115.700 -0.006 0.000 2.351 24 S HA -0.231 4.239 4.470 0.000 0.000 0.220 24 S C 1.820 176.414 174.600 -0.011 0.000 1.035 24 S CA 1.313 59.509 58.200 -0.007 0.000 1.031 24 S CB -0.166 63.030 63.200 -0.006 0.000 0.928 24 S HN 0.235 nan 8.310 nan 0.000 0.433 25 E N 0.571 120.763 120.200 -0.013 0.000 2.072 25 E HA -0.120 4.230 4.350 0.000 0.000 0.191 25 E C 2.353 178.941 176.600 -0.020 0.000 0.985 25 E CA 0.965 57.355 56.400 -0.017 0.000 0.801 25 E CB -0.105 29.584 29.700 -0.018 0.000 0.750 25 E HN 0.516 nan 8.360 nan 0.000 0.452 26 K N 0.916 121.303 120.400 -0.021 0.000 2.001 26 K HA -0.178 4.142 4.320 0.000 0.000 0.214 26 K C 2.145 178.732 176.600 -0.021 0.000 1.050 26 K CA 1.188 57.460 56.287 -0.024 0.000 0.934 26 K CB -0.060 32.425 32.500 -0.026 0.000 0.718 26 K HN -0.052 nan 8.250 nan 0.000 0.443 27 K N 0.452 120.843 120.400 -0.015 0.000 2.020 27 K HA -0.171 4.149 4.320 0.000 0.000 0.212 27 K C 2.256 178.848 176.600 -0.013 0.000 1.050 27 K CA 1.600 57.880 56.287 -0.012 0.000 0.929 27 K CB -0.476 32.020 32.500 -0.008 0.000 0.714 27 K HN 0.199 nan 8.250 nan 0.000 0.443 28 A N 1.045 123.857 122.820 -0.014 0.000 1.877 28 A HA -0.147 4.173 4.320 0.000 0.000 0.216 28 A C 2.429 180.001 177.584 -0.019 0.000 1.186 28 A CA 2.334 54.362 52.037 -0.015 0.000 0.620 28 A CB -1.040 17.951 19.000 -0.014 0.000 0.822 28 A HN 0.350 nan 8.150 nan 0.000 0.443 29 T N -0.226 114.314 114.554 -0.023 0.000 2.708 29 T HA -0.127 4.223 4.350 0.000 0.000 0.266 29 T C 1.878 176.560 174.700 -0.031 0.000 1.037 29 T CA 1.580 63.663 62.100 -0.029 0.000 1.146 29 T CB -0.541 68.308 68.868 -0.031 0.000 0.865 29 T HN 0.134 nan 8.240 nan 0.000 0.435 30 V N 1.459 121.356 119.914 -0.028 0.000 2.380 30 V HA -0.215 3.905 4.120 0.000 0.000 0.251 30 V C 2.535 178.614 176.094 -0.025 0.000 1.063 30 V CA 1.893 64.177 62.300 -0.028 0.000 1.055 30 V CB -0.550 31.259 31.823 -0.022 0.000 0.657 30 V HN 0.557 nan 8.190 nan 0.000 0.455 31 E N -0.439 119.749 120.200 -0.020 0.000 2.072 31 E HA -0.219 4.131 4.350 0.000 0.000 0.191 31 E C 2.171 178.760 176.600 -0.018 0.000 0.985 31 E CA 1.177 57.567 56.400 -0.016 0.000 0.801 31 E CB -0.058 29.636 29.700 -0.011 0.000 0.750 31 E HN 0.449 nan 8.360 nan 0.000 0.452 32 L N 1.029 122.238 121.223 -0.023 0.000 2.027 32 L HA -0.144 4.196 4.340 0.000 0.000 0.206 32 L C 2.071 178.918 176.870 -0.038 0.000 1.074 32 L CA 1.508 56.333 54.840 -0.026 0.000 0.745 32 L CB -0.534 41.508 42.059 -0.029 0.000 0.898 32 L HN 0.183 nan 8.230 nan 0.000 0.433 33 L N -0.434 120.760 121.223 -0.049 0.000 1.994 33 L HA -0.220 4.120 4.340 0.000 0.000 0.208 33 L C 2.408 179.239 176.870 -0.065 0.000 1.071 33 L CA 1.443 56.240 54.840 -0.072 0.000 0.745 33 L CB -0.873 41.143 42.059 -0.071 0.000 0.892 33 L HN 0.358 nan 8.230 nan 0.000 0.431 34 N N 0.055 118.730 118.700 -0.042 0.000 2.205 34 N HA -0.224 4.517 4.740 0.000 0.000 0.186 34 N C 1.929 177.431 175.510 -0.015 0.000 1.015 34 N CA 1.181 54.214 53.050 -0.027 0.000 0.862 34 N CB -0.204 38.273 38.487 -0.016 0.000 0.986 34 N HN 0.296 nan 8.380 nan 0.000 0.429 35 R N 0.777 121.270 120.500 -0.012 0.000 2.075 35 R HA -0.062 4.278 4.340 0.000 0.000 0.232 35 R C 1.928 178.242 176.300 0.022 0.000 1.126 35 R CA 1.121 57.225 56.100 0.005 0.000 0.963 35 R CB 0.150 30.452 30.300 0.003 0.000 0.858 35 R HN 0.182 nan 8.270 nan 0.000 0.435 36 Q N -0.092 119.705 119.800 -0.005 0.000 2.079 36 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 36 Q C 2.263 178.273 176.000 0.017 0.000 0.974 36 Q CA 1.270 57.078 55.803 0.007 0.000 0.840 36 Q CB -0.332 28.314 28.738 -0.155 0.000 0.898 36 Q HN 0.226 nan 8.270 nan 0.000 0.430 37 V N 1.719 121.595 119.914 -0.063 0.000 2.252 37 V HA -0.289 3.831 4.120 0.000 0.000 0.249 37 V C 2.402 178.536 176.094 0.067 0.000 1.056 37 V CA 1.756 64.038 62.300 -0.030 0.000 1.022 37 V CB -0.657 31.142 31.823 -0.039 0.000 0.641 37 V HN 0.283 nan 8.190 nan 0.000 0.445 38 I N -0.558 120.044 120.570 0.053 0.000 2.163 38 I HA -0.362 3.808 4.170 0.000 0.000 0.243 38 I C 2.660 178.827 176.117 0.084 0.000 1.085 38 I CA 2.130 63.465 61.300 0.058 0.000 1.347 38 I CB -0.445 37.579 38.000 0.039 0.000 1.044 38 I HN 0.405 nan 8.210 nan 0.000 0.408 39 Q N 0.481 120.352 119.800 0.118 0.000 2.050 39 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 39 Q C 2.252 178.319 176.000 0.112 0.000 0.980 39 Q CA 1.911 57.781 55.803 0.111 0.000 0.840 39 Q CB -0.048 28.777 28.738 0.145 0.000 0.898 39 Q HN 0.335 nan 8.270 nan 0.000 0.424 40 F N 0.412 120.329 119.950 -0.055 0.000 2.146 40 F HA -0.147 4.380 4.527 0.000 0.000 0.298 40 F C 2.060 177.832 175.800 -0.047 0.000 1.096 40 F CA 0.919 58.883 58.000 -0.060 0.000 1.275 40 F CB -0.299 38.681 39.000 -0.032 0.000 1.008 40 F HN 0.103 nan 8.300 nan 0.000 0.480 41 I N -0.247 120.424 120.570 0.167 0.000 2.208 41 I HA -0.312 3.858 4.170 0.000 0.000 0.245 41 I C 2.165 178.301 176.117 0.031 0.000 1.097 41 I CA 1.840 63.190 61.300 0.083 0.000 1.363 41 I CB -0.463 37.576 38.000 0.066 0.000 1.051 41 I HN 0.088 nan 8.210 nan 0.000 0.413 42 D N 0.884 121.298 120.400 0.023 0.000 2.117 42 D HA -0.180 4.460 4.640 0.000 0.000 0.198 42 D C 2.005 178.275 176.300 -0.050 0.000 0.982 42 D CA 0.927 54.926 54.000 -0.002 0.000 0.828 42 D CB 0.023 40.830 40.800 0.011 0.000 0.967 42 D HN 0.115 nan 8.370 nan 0.000 0.464 43 L N 0.306 121.464 121.223 -0.108 0.000 2.131 43 L HA -0.096 4.244 4.340 0.000 0.000 0.210 43 L C 2.277 179.046 176.870 -0.168 0.000 1.092 43 L CA 1.980 56.693 54.840 -0.212 0.000 0.759 43 L CB -0.792 40.999 42.059 -0.446 0.000 0.903 43 L HN 0.152 nan 8.230 nan 0.000 0.435 44 S N -1.275 114.360 115.700 -0.109 0.000 2.387 44 S HA -0.149 4.322 4.470 0.000 0.000 0.226 44 S C 2.034 176.565 174.600 -0.115 0.000 1.026 44 S CA 1.200 59.353 58.200 -0.080 0.000 0.972 44 S CB -0.876 62.312 63.200 -0.021 0.000 0.814 44 S HN 0.471 nan 8.310 nan 0.000 0.477 45 L N 0.711 121.882 121.223 -0.085 0.000 2.046 45 L HA -0.002 4.338 4.340 0.000 0.000 0.208 45 L C 2.651 179.424 176.870 -0.162 0.000 1.077 45 L CA 1.335 56.122 54.840 -0.089 0.000 0.747 45 L CB -0.599 41.451 42.059 -0.015 0.000 0.896 45 L HN 0.313 nan 8.230 nan 0.000 0.432 46 I N -0.581 119.894 120.570 -0.158 0.000 2.226 46 I HA -0.267 3.903 4.170 0.000 0.000 0.245 46 I C 2.499 178.402 176.117 -0.357 0.000 1.100 46 I CA 1.388 62.523 61.300 -0.275 0.000 1.374 46 I CB -0.454 37.434 38.000 -0.186 0.000 1.057 46 I HN 0.259 nan 8.210 nan 0.000 0.413 47 T N 0.617 115.047 114.554 -0.207 0.000 2.720 47 T HA -0.186 4.164 4.350 0.000 0.000 0.268 47 T C 1.984 176.471 174.700 -0.355 0.000 1.037 47 T CA 1.181 63.184 62.100 -0.163 0.000 1.144 47 T CB -0.108 68.739 68.868 -0.035 0.000 0.864 47 T HN 0.165 nan 8.240 nan 0.000 0.444 48 K N 0.809 120.904 120.400 -0.509 0.000 2.097 48 K HA 0.034 4.354 4.320 0.000 0.000 0.205 48 K C 2.521 178.562 176.600 -0.930 0.000 1.050 48 K CA 0.728 56.458 56.287 -0.927 0.000 0.938 48 K CB -0.313 31.485 32.500 -1.170 0.000 0.718 48 K HN 0.289 nan 8.250 nan 0.000 0.442 49 Q N 0.413 119.908 119.800 -0.508 0.000 2.030 49 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 49 Q C 2.039 177.970 176.000 -0.114 0.000 0.986 49 Q CA 1.864 57.584 55.803 -0.138 0.000 0.843 49 Q CB -0.256 28.387 28.738 -0.157 0.000 0.904 49 Q HN 0.274 nan 8.270 nan 0.000 0.420 50 A N -0.210 122.414 122.820 -0.326 0.000 1.877 50 A HA -0.241 4.079 4.320 0.000 0.000 0.216 50 A C 1.930 179.306 177.584 -0.346 0.000 1.186 50 A CA 2.004 53.816 52.037 -0.375 0.000 0.620 50 A CB -1.031 17.849 19.000 -0.199 0.000 0.822 50 A HN 0.614 nan 8.150 nan 0.000 0.443 51 H N -1.571 117.289 119.070 -0.349 0.000 2.289 51 H HA -0.238 4.318 4.556 0.000 0.000 0.294 51 H C 1.855 177.227 175.328 0.074 0.000 1.095 51 H CA 2.626 58.516 56.048 -0.264 0.000 1.256 51 H CB -0.298 29.145 29.762 -0.532 0.000 1.359 51 H HN 0.611 nan 8.280 nan 0.000 0.487 52 W N 0.631 121.948 121.300 0.028 0.000 2.388 52 W HA -0.023 4.637 4.660 0.000 0.000 0.294 52 W C 1.100 177.651 176.519 0.053 0.000 1.212 52 W CA 0.815 58.182 57.345 0.035 0.000 1.271 52 W CB -0.553 28.968 29.460 0.101 0.000 1.126 52 W HN 0.391 nan 8.180 nan 0.000 0.535 53 N N 0.296 119.163 118.700 0.279 0.000 2.251 53 N HA 0.067 4.807 4.740 0.000 0.000 0.217 53 N C 0.407 176.089 175.510 0.287 0.000 1.124 53 N CA 0.168 53.394 53.050 0.293 0.000 0.843 53 N CB 0.022 38.729 38.487 0.367 0.000 1.024 53 N HN 0.208 nan 8.380 nan 0.000 0.501 54 M N -0.361 119.319 119.600 0.134 0.000 2.359 54 M HA 0.523 5.003 4.480 0.000 0.000 0.322 54 M C -0.370 176.069 176.300 0.231 0.000 1.166 54 M CA -0.274 55.165 55.300 0.233 0.000 1.067 54 M CB 1.519 34.207 32.600 0.147 0.000 1.523 54 M HN -0.236 nan 8.290 nan 0.000 0.467 55 R N 0.305 120.924 120.500 0.199 0.000 2.680 55 R HA 0.822 5.162 4.340 0.000 0.000 0.269 55 R C -0.713 175.632 176.300 0.075 0.000 1.026 55 R CA -0.239 55.852 56.100 -0.014 0.000 0.889 55 R CB 2.370 32.618 30.300 -0.086 0.000 1.241 55 R HN 1.179 nan 8.270 nan 0.000 0.463 56 G N 0.440 109.252 108.800 0.021 0.000 2.362 56 G HA2 0.214 4.174 3.960 0.000 0.000 0.517 56 G HA3 0.214 4.174 3.960 0.000 0.000 0.517 56 G C -1.116 173.838 174.900 0.090 0.000 1.256 56 G CA -0.585 44.548 45.100 0.054 0.000 1.027 56 G HN 0.773 nan 8.290 nan 0.000 0.491 57 A N -0.161 122.698 122.820 0.065 0.000 2.565 57 A HA 0.477 4.797 4.320 0.000 0.000 0.237 57 A C 1.318 178.944 177.584 0.069 0.000 1.053 57 A CA 1.777 53.848 52.037 0.056 0.000 0.755 57 A CB -0.243 18.776 19.000 0.032 0.000 0.980 57 A HN 2.589 nan 8.150 nan 0.000 0.506 58 N N 0.085 118.817 118.700 0.054 0.000 2.747 58 N HA -0.239 4.501 4.740 0.000 0.000 0.249 58 N C -0.001 175.530 175.510 0.035 0.000 1.107 58 N CA 1.420 54.482 53.050 0.020 0.000 0.707 58 N CB -1.870 36.607 38.487 -0.017 0.000 1.054 58 N HN 0.788 nan 8.380 nan 0.000 0.555 59 F N 0.454 120.384 119.950 -0.033 0.000 2.031 59 F HA -0.074 4.453 4.527 0.000 0.000 0.295 59 F C 2.114 177.897 175.800 -0.028 0.000 1.133 59 F CA 1.734 59.712 58.000 -0.036 0.000 1.188 59 F CB -0.540 38.424 39.000 -0.059 0.000 0.974 59 F HN 0.179 nan 8.300 nan 0.000 0.473 60 I N 1.341 121.642 120.570 -0.449 0.000 2.151 60 I HA -0.267 3.903 4.170 0.000 0.000 0.243 60 I C 2.442 178.350 176.117 -0.349 0.000 1.080 60 I CA 1.859 62.843 61.300 -0.528 0.000 1.339 60 I CB -1.216 36.720 38.000 -0.106 0.000 1.039 60 I HN 0.299 nan 8.210 nan 0.000 0.409 61 A N -0.662 122.022 122.820 -0.226 0.000 1.902 61 A HA -0.145 4.175 4.320 0.000 0.000 0.217 61 A C 2.391 179.821 177.584 -0.258 0.000 1.181 61 A CA 2.117 54.030 52.037 -0.206 0.000 0.623 61 A CB -1.216 17.683 19.000 -0.168 0.000 0.818 61 A HN 0.335 nan 8.150 nan 0.000 0.443 62 V N -0.596 119.164 119.914 -0.257 0.000 2.358 62 V HA -0.244 3.876 4.120 0.000 0.000 0.246 62 V C 2.435 178.356 176.094 -0.289 0.000 1.047 62 V CA 2.402 64.546 62.300 -0.260 0.000 1.035 62 V CB -0.973 30.749 31.823 -0.168 0.000 0.658 62 V HN 0.849 nan 8.190 nan 0.000 0.452 63 H N 0.999 119.780 119.070 -0.481 0.000 2.289 63 H HA -0.206 4.350 4.556 0.000 0.000 0.296 63 H C 2.269 177.475 175.328 -0.202 0.000 1.091 63 H CA 2.525 58.292 56.048 -0.467 0.000 1.274 63 H CB -0.021 29.136 29.762 -1.009 0.000 1.364 63 H HN 0.542 nan 8.280 nan 0.000 0.490 64 E N -0.183 119.851 120.200 -0.276 0.000 2.072 64 E HA -0.168 4.182 4.350 0.000 0.000 0.190 64 E C 2.431 178.817 176.600 -0.356 0.000 0.982 64 E CA 0.938 57.178 56.400 -0.266 0.000 0.803 64 E CB -0.152 29.450 29.700 -0.164 0.000 0.755 64 E HN 0.544 nan 8.360 nan 0.000 0.453 65 M N 1.071 120.424 119.600 -0.411 0.000 2.082 65 M HA -0.226 4.254 4.480 0.000 0.000 0.258 65 M C 2.092 177.794 176.300 -0.996 0.000 1.069 65 M CA 1.595 56.529 55.300 -0.610 0.000 1.102 65 M CB -0.074 32.167 32.600 -0.599 0.000 1.336 65 M HN 0.113 nan 8.290 nan 0.000 0.404 66 L N 0.024 120.752 121.223 -0.825 0.000 2.046 66 L HA -0.251 4.089 4.340 0.000 0.000 0.208 66 L C 2.136 178.635 176.870 -0.618 0.000 1.077 66 L CA 1.787 56.162 54.840 -0.775 0.000 0.747 66 L CB -0.964 40.837 42.059 -0.430 0.000 0.896 66 L HN 0.397 nan 8.230 nan 0.000 0.432 67 D N 0.028 120.053 120.400 -0.624 0.000 2.149 67 D HA -0.157 4.483 4.640 0.000 0.000 0.198 67 D C 2.139 178.226 176.300 -0.354 0.000 0.990 67 D CA 1.365 55.011 54.000 -0.589 0.000 0.839 67 D CB -0.039 40.426 40.800 -0.557 0.000 0.948 67 D HN 0.233 nan 8.370 nan 0.000 0.460 68 G N -0.666 107.929 108.800 -0.342 0.000 2.418 68 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 68 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 68 G C 1.616 176.469 174.900 -0.078 0.000 1.158 68 G CA 0.376 45.366 45.100 -0.184 0.000 0.771 68 G HN 0.367 nan 8.290 nan 0.000 0.545 69 F N 0.459 120.156 119.950 -0.421 0.000 2.095 69 F HA -0.115 4.412 4.527 0.000 0.000 0.298 69 F C 3.003 178.689 175.800 -0.189 0.000 1.104 69 F CA 0.892 58.544 58.000 -0.579 0.000 1.232 69 F CB -0.120 38.522 39.000 -0.597 0.000 0.987 69 F HN 0.036 nan 8.300 nan 0.000 0.475 70 R N 1.007 121.515 120.500 0.013 0.000 2.096 70 R HA -0.166 4.174 4.340 0.000 0.000 0.240 70 R C 1.953 178.262 176.300 0.015 0.000 1.139 70 R CA 2.230 58.315 56.100 -0.025 0.000 0.952 70 R CB -1.067 29.131 30.300 -0.170 0.000 0.854 70 R HN 0.180 nan 8.270 nan 0.000 0.436 71 T N 0.881 115.432 114.554 -0.005 0.000 2.684 71 T HA -0.124 4.226 4.350 0.000 0.000 0.267 71 T C 1.841 176.582 174.700 0.069 0.000 1.036 71 T CA 1.716 63.826 62.100 0.016 0.000 1.148 71 T CB -0.341 68.526 68.868 -0.002 0.000 0.863 71 T HN 0.469 nan 8.240 nan 0.000 0.436 72 A N 1.192 124.099 122.820 0.145 0.000 1.873 72 A HA 0.005 4.325 4.320 0.000 0.000 0.215 72 A C 2.205 179.969 177.584 0.300 0.000 1.186 72 A CA 1.095 53.269 52.037 0.227 0.000 0.616 72 A CB -0.834 18.467 19.000 0.502 0.000 0.823 72 A HN 0.326 nan 8.150 nan 0.000 0.442 73 L N -0.014 121.419 121.223 0.350 0.000 2.013 73 L HA -0.189 4.151 4.340 0.000 0.000 0.212 73 L C 2.425 179.484 176.870 0.315 0.000 1.073 73 L CA 1.654 56.716 54.840 0.370 0.000 0.753 73 L CB -0.769 41.407 42.059 0.194 0.000 0.890 73 L HN 0.426 nan 8.230 nan 0.000 0.432 74 I N -0.775 119.895 120.570 0.167 0.000 2.226 74 I HA -0.306 3.864 4.170 0.000 0.000 0.245 74 I C 2.033 178.188 176.117 0.065 0.000 1.100 74 I CA 1.219 62.581 61.300 0.103 0.000 1.374 74 I CB -0.357 37.674 38.000 0.051 0.000 1.057 74 I HN 0.309 nan 8.210 nan 0.000 0.413 75 D N -0.237 120.174 120.400 0.019 0.000 2.117 75 D HA -0.178 4.462 4.640 0.000 0.000 0.198 75 D C 2.102 178.352 176.300 -0.084 0.000 0.982 75 D CA 1.259 55.218 54.000 -0.068 0.000 0.828 75 D CB -0.368 40.343 40.800 -0.149 0.000 0.967 75 D HN 0.413 nan 8.370 nan 0.000 0.464 76 H N 0.766 119.864 119.070 0.047 0.000 2.326 76 H HA -0.038 4.518 4.556 0.000 0.000 0.301 76 H C 2.407 177.645 175.328 -0.150 0.000 1.081 76 H CA 0.456 56.485 56.048 -0.031 0.000 1.334 76 H CB -0.523 29.271 29.762 0.053 0.000 1.385 76 H HN 0.154 nan 8.280 nan 0.000 0.504 77 L N 1.031 122.275 121.223 0.035 0.000 1.971 77 L HA -0.229 4.111 4.340 0.000 0.000 0.215 77 L C 1.827 178.661 176.870 -0.061 0.000 1.072 77 L CA 1.957 56.755 54.840 -0.070 0.000 0.758 77 L CB -0.250 41.863 42.059 0.089 0.000 0.889 77 L HN 0.070 nan 8.230 nan 0.000 0.433 78 D N -0.482 119.907 120.400 -0.019 0.000 2.149 78 D HA -0.173 4.467 4.640 0.000 0.000 0.198 78 D C 2.145 178.421 176.300 -0.041 0.000 0.990 78 D CA 1.838 55.823 54.000 -0.025 0.000 0.839 78 D CB -0.330 40.460 40.800 -0.016 0.000 0.948 78 D HN 0.423 nan 8.370 nan 0.000 0.460 79 T N 0.628 115.155 114.554 -0.045 0.000 2.708 79 T HA -0.128 4.222 4.350 0.000 0.000 0.266 79 T C 2.119 176.781 174.700 -0.063 0.000 1.037 79 T CA 1.057 63.130 62.100 -0.046 0.000 1.146 79 T CB -0.159 68.691 68.868 -0.030 0.000 0.865 79 T HN 0.179 nan 8.240 nan 0.000 0.435 80 M N 0.927 120.467 119.600 -0.100 0.000 2.132 80 M HA -0.012 4.468 4.480 0.000 0.000 0.263 80 M C 2.882 179.129 176.300 -0.090 0.000 1.065 80 M CA 1.491 56.717 55.300 -0.123 0.000 1.122 80 M CB -0.543 31.928 32.600 -0.216 0.000 1.365 80 M HN 0.300 nan 8.290 nan 0.000 0.411 81 A N 0.691 123.465 122.820 -0.077 0.000 1.883 81 A HA -0.199 4.121 4.320 0.000 0.000 0.217 81 A C 1.944 179.502 177.584 -0.042 0.000 1.186 81 A CA 1.917 53.923 52.037 -0.052 0.000 0.624 81 A CB -0.780 18.198 19.000 -0.037 0.000 0.822 81 A HN 0.550 nan 8.150 nan 0.000 0.444 82 E N -1.101 119.075 120.200 -0.040 0.000 2.110 82 E HA -0.229 4.121 4.350 0.000 0.000 0.193 82 E C 2.279 178.856 176.600 -0.038 0.000 0.988 82 E CA 1.226 57.606 56.400 -0.034 0.000 0.804 82 E CB -0.135 29.546 29.700 -0.031 0.000 0.745 82 E HN 0.455 nan 8.360 nan 0.000 0.458 83 R N 1.302 121.775 120.500 -0.045 0.000 2.081 83 R HA -0.086 4.254 4.340 0.000 0.000 0.235 83 R C 2.013 178.286 176.300 -0.044 0.000 1.131 83 R CA 1.669 57.742 56.100 -0.045 0.000 0.960 83 R CB -0.764 29.505 30.300 -0.052 0.000 0.856 83 R HN 0.148 nan 8.270 nan 0.000 0.436 84 A N -0.244 122.549 122.820 -0.046 0.000 1.883 84 A HA -0.128 4.192 4.320 0.000 0.000 0.217 84 A C 2.348 179.911 177.584 -0.035 0.000 1.186 84 A CA 1.954 53.967 52.037 -0.040 0.000 0.624 84 A CB -0.894 18.083 19.000 -0.039 0.000 0.822 84 A HN 0.184 nan 8.150 nan 0.000 0.444 85 V N -0.186 119.709 119.914 -0.032 0.000 2.490 85 V HA -0.315 3.805 4.120 0.000 0.000 0.250 85 V C 2.606 178.679 176.094 -0.035 0.000 1.061 85 V CA 2.255 64.538 62.300 -0.029 0.000 1.064 85 V CB -0.914 30.895 31.823 -0.023 0.000 0.670 85 V HN 0.645 nan 8.190 nan 0.000 0.461 86 Q N -0.431 119.346 119.800 -0.039 0.000 2.124 86 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 86 Q C 1.916 177.882 176.000 -0.056 0.000 0.977 86 Q CA 1.284 57.059 55.803 -0.046 0.000 0.850 86 Q CB -0.146 28.566 28.738 -0.043 0.000 0.901 86 Q HN 0.548 nan 8.270 nan 0.000 0.429 87 L N -0.885 120.308 121.223 -0.050 0.000 2.627 87 L HA 0.151 4.491 4.340 0.000 0.000 0.233 87 L C 0.997 177.836 176.870 -0.052 0.000 1.144 87 L CA 0.380 55.188 54.840 -0.053 0.000 0.892 87 L CB -0.075 41.958 42.059 -0.043 0.000 1.039 87 L HN 0.436 nan 8.230 nan 0.000 0.442 88 G N -0.465 108.306 108.800 -0.050 0.000 2.175 88 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 88 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 88 G C 0.539 175.426 174.900 -0.022 0.000 0.982 88 G CA -0.154 44.922 45.100 -0.040 0.000 0.641 88 G HN 0.512 nan 8.290 nan 0.000 0.527 89 G N -1.303 107.483 108.800 -0.023 0.000 2.525 89 G HA2 0.632 4.593 3.960 0.000 0.000 0.287 89 G HA3 0.632 4.593 3.960 0.000 0.000 0.287 89 G C -0.415 174.477 174.900 -0.013 0.000 1.350 89 G CA 0.066 45.156 45.100 -0.016 0.000 1.039 89 G HN 0.981 nan 8.290 nan 0.000 0.513 90 V N 0.549 120.457 119.914 -0.010 0.000 2.407 90 V HA 0.581 4.701 4.120 0.000 0.000 0.291 90 V C 0.530 176.619 176.094 -0.009 0.000 1.018 90 V CA -0.829 61.466 62.300 -0.007 0.000 0.842 90 V CB 0.967 32.789 31.823 -0.002 0.000 0.996 90 V HN 1.034 nan 8.190 nan 0.000 0.426 91 A N 6.556 129.370 122.820 -0.011 0.000 2.450 91 A HA 0.660 4.980 4.320 0.000 0.000 0.255 91 A C -0.391 177.189 177.584 -0.006 0.000 1.096 91 A CA 0.017 52.046 52.037 -0.013 0.000 0.778 91 A CB -0.010 18.980 19.000 -0.016 0.000 1.031 91 A HN 0.815 nan 8.150 nan 0.000 0.494 92 L N 3.028 124.249 121.223 -0.004 0.000 2.298 92 L HA 0.599 4.939 4.340 0.000 0.000 0.284 92 L C 0.981 177.856 176.870 0.007 0.000 1.013 92 L CA -0.089 54.752 54.840 0.003 0.000 0.824 92 L CB 1.855 43.916 42.059 0.004 0.000 1.221 92 L HN 0.868 nan 8.230 nan 0.000 0.418 93 G N 0.566 109.373 108.800 0.011 0.000 4.385 93 G HA2 0.079 4.039 3.960 0.000 0.000 0.283 93 G HA3 0.079 4.039 3.960 0.000 0.000 0.283 93 G C 0.323 175.236 174.900 0.022 0.000 1.020 93 G CA 0.002 45.113 45.100 0.018 0.000 0.790 93 G HN 0.514 nan 8.290 nan 0.000 0.420 94 T N -2.721 111.845 114.554 0.020 0.000 2.899 94 T HA 0.303 4.653 4.350 0.000 0.000 0.295 94 T C 1.533 176.248 174.700 0.026 0.000 1.033 94 T CA 0.660 62.773 62.100 0.022 0.000 1.084 94 T CB 1.856 70.735 68.868 0.019 0.000 0.979 94 T HN -0.054 nan 8.240 nan 0.000 0.532 95 T N 1.099 115.670 114.554 0.029 0.000 2.699 95 T HA -0.202 4.149 4.350 0.000 0.000 0.268 95 T C 2.028 176.746 174.700 0.030 0.000 1.036 95 T CA 2.000 64.119 62.100 0.032 0.000 1.147 95 T CB -0.524 68.365 68.868 0.035 0.000 0.862 95 T HN 0.741 nan 8.240 nan 0.000 0.446 96 Q N 0.502 120.317 119.800 0.026 0.000 2.084 96 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 96 Q C 2.477 178.491 176.000 0.022 0.000 0.978 96 Q CA 1.318 57.135 55.803 0.023 0.000 0.844 96 Q CB -1.223 27.527 28.738 0.020 0.000 0.898 96 Q HN 0.510 nan 8.270 nan 0.000 0.426 97 V N 1.776 121.703 119.914 0.021 0.000 2.358 97 V HA -0.215 3.905 4.120 0.000 0.000 0.246 97 V C 2.510 178.618 176.094 0.023 0.000 1.047 97 V CA 1.210 63.522 62.300 0.020 0.000 1.035 97 V CB -0.500 31.334 31.823 0.017 0.000 0.658 97 V HN 0.233 nan 8.190 nan 0.000 0.452 98 I N 0.852 121.438 120.570 0.027 0.000 2.142 98 I HA -0.249 3.921 4.170 0.000 0.000 0.240 98 I C 2.480 178.615 176.117 0.031 0.000 1.078 98 I CA 1.860 63.178 61.300 0.031 0.000 1.343 98 I CB -1.625 36.395 38.000 0.034 0.000 1.046 98 I HN 0.480 nan 8.210 nan 0.000 0.405 99 N N 1.127 119.846 118.700 0.032 0.000 2.149 99 N HA -0.197 4.543 4.740 0.000 0.000 0.188 99 N C 1.947 177.475 175.510 0.029 0.000 1.019 99 N CA 2.145 55.215 53.050 0.033 0.000 0.857 99 N CB 0.164 38.671 38.487 0.034 0.000 0.997 99 N HN 0.451 nan 8.380 nan 0.000 0.426 100 S N -0.584 115.131 115.700 0.025 0.000 2.446 100 S HA 0.099 4.569 4.470 0.000 0.000 0.225 100 S C 1.495 176.107 174.600 0.021 0.000 1.016 100 S CA 0.363 58.576 58.200 0.022 0.000 0.943 100 S CB 0.110 63.322 63.200 0.019 0.000 0.786 100 S HN 0.270 nan 8.310 nan 0.000 0.508 101 K N 0.958 121.371 120.400 0.022 0.000 2.374 101 K HA 0.168 4.488 4.320 0.000 0.000 0.202 101 K C 0.450 177.064 176.600 0.023 0.000 1.040 101 K CA 0.077 56.376 56.287 0.020 0.000 1.085 101 K CB 0.548 33.059 32.500 0.018 0.000 0.873 101 K HN 0.361 nan 8.250 nan 0.000 0.539 102 T N 3.430 118.000 114.554 0.026 0.000 2.902 102 T HA 0.069 4.419 4.350 0.000 0.000 0.301 102 T C -1.546 173.169 174.700 0.025 0.000 1.012 102 T CA -1.149 60.968 62.100 0.028 0.000 1.151 102 T CB 0.788 69.674 68.868 0.031 0.000 0.946 102 T HN 0.041 nan 8.240 nan 0.000 0.542 103 P HA 0.214 nan 4.420 nan 0.000 0.255 103 P C -0.127 177.186 177.300 0.021 0.000 1.248 103 P CA 0.048 63.160 63.100 0.020 0.000 0.807 103 P CB 0.207 31.917 31.700 0.017 0.000 1.150 104 L N 0.740 121.978 121.223 0.025 0.000 2.276 104 L HA 0.335 4.675 4.340 0.000 0.000 0.286 104 L C 0.887 177.788 176.870 0.051 0.000 1.061 104 L CA -0.911 53.951 54.840 0.036 0.000 0.807 104 L CB 1.188 43.267 42.059 0.034 0.000 1.177 104 L HN -0.132 nan 8.230 nan 0.000 0.429 105 K N 2.537 122.969 120.400 0.053 0.000 2.451 105 K HA 0.026 4.346 4.320 0.000 0.000 0.280 105 K C 0.366 177.009 176.600 0.073 0.000 1.020 105 K CA -0.115 56.201 56.287 0.048 0.000 1.008 105 K CB 0.747 33.266 32.500 0.032 0.000 0.917 105 K HN 0.591 nan 8.250 nan 0.000 0.478 106 S N 3.744 119.482 115.700 0.065 0.000 2.642 106 S HA -0.180 4.290 4.470 0.000 0.000 0.308 106 S C -0.602 174.064 174.600 0.110 0.000 1.255 106 S CA -0.098 58.156 58.200 0.090 0.000 1.057 106 S CB -0.029 63.209 63.200 0.063 0.000 0.785 106 S HN 0.469 nan 8.310 nan 0.000 0.500 107 Y N 7.079 127.405 120.300 0.044 0.000 2.377 107 Y HA 0.358 4.908 4.550 0.000 0.000 0.330 107 Y C -1.632 174.296 175.900 0.046 0.000 1.108 107 Y CA -1.950 56.182 58.100 0.053 0.000 1.308 107 Y CB 0.637 39.143 38.460 0.077 0.000 1.216 107 Y HN 0.545 nan 8.280 nan 0.000 0.518 108 P HA -0.013 nan 4.420 nan 0.000 0.263 108 P C -0.292 176.998 177.300 -0.016 0.000 1.195 108 P CA 0.475 63.447 63.100 -0.214 0.000 0.762 108 P CB 0.760 32.239 31.700 -0.368 0.000 0.799 109 L N 2.349 123.598 121.223 0.043 0.000 2.685 109 L HA 0.133 4.473 4.340 0.000 0.000 0.233 109 L C 1.140 178.016 176.870 0.011 0.000 1.173 109 L CA 0.248 55.148 54.840 0.099 0.000 0.961 109 L CB -0.399 41.726 42.059 0.109 0.000 1.217 109 L HN 0.407 nan 8.230 nan 0.000 0.478 110 D N 0.311 120.663 120.400 -0.080 0.000 2.527 110 D HA 0.088 4.728 4.640 0.000 0.000 0.224 110 D C 0.546 176.682 176.300 -0.274 0.000 1.217 110 D CA -0.186 53.739 54.000 -0.126 0.000 0.819 110 D CB 0.254 41.026 40.800 -0.047 0.000 1.061 110 D HN 0.367 nan 8.370 nan 0.000 0.515 111 I N -2.218 118.129 120.570 -0.371 0.000 2.783 111 I HA 0.430 4.600 4.170 0.000 0.000 0.312 111 I C 0.350 176.113 176.117 -0.590 0.000 0.988 111 I CA -0.622 60.425 61.300 -0.421 0.000 1.182 111 I CB 1.450 39.164 38.000 -0.476 0.000 1.368 111 I HN -0.229 nan 8.210 nan 0.000 0.511 112 H N 1.273 120.342 119.070 -0.002 0.000 3.051 112 H HA 0.147 4.703 4.556 0.000 0.000 0.218 112 H C 0.046 175.505 175.328 0.219 0.000 0.898 112 H CA -0.231 55.934 56.048 0.194 0.000 0.989 112 H CB -0.026 29.804 29.762 0.113 0.000 1.343 112 H HN 0.703 nan 8.280 nan 0.000 0.499 113 N N 1.734 120.558 118.700 0.207 0.000 2.356 113 N HA -0.071 4.669 4.740 0.000 0.000 0.252 113 N C 1.457 177.102 175.510 0.225 0.000 1.241 113 N CA 0.242 53.390 53.050 0.163 0.000 0.861 113 N CB 1.086 39.621 38.487 0.080 0.000 1.075 113 N HN -0.145 nan 8.380 nan 0.000 0.461 114 V N 2.400 122.441 119.914 0.211 0.000 2.287 114 V HA -0.280 3.840 4.120 0.000 0.000 0.248 114 V C 2.231 178.425 176.094 0.167 0.000 1.053 114 V CA 1.635 64.064 62.300 0.216 0.000 1.027 114 V CB -0.663 31.253 31.823 0.155 0.000 0.646 114 V HN 0.736 nan 8.190 nan 0.000 0.447 115 Q N -0.292 119.571 119.800 0.105 0.000 2.135 115 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 115 Q C 2.054 178.093 176.000 0.064 0.000 0.981 115 Q CA 1.774 57.619 55.803 0.070 0.000 0.856 115 Q CB -0.625 28.140 28.738 0.045 0.000 0.902 115 Q HN 0.662 nan 8.270 nan 0.000 0.425 116 D N -0.263 120.162 120.400 0.042 0.000 2.084 116 D HA -0.146 4.494 4.640 0.000 0.000 0.194 116 D C 1.907 178.201 176.300 -0.011 0.000 0.990 116 D CA 1.018 55.000 54.000 -0.030 0.000 0.826 116 D CB -0.337 40.393 40.800 -0.116 0.000 0.971 116 D HN 0.369 nan 8.370 nan 0.000 0.453 117 H N -0.045 119.081 119.070 0.093 0.000 2.353 117 H HA -0.078 4.478 4.556 0.000 0.000 0.300 117 H C 2.200 177.618 175.328 0.150 0.000 1.090 117 H CA 0.569 56.723 56.048 0.176 0.000 1.327 117 H CB -0.265 29.613 29.762 0.195 0.000 1.383 117 H HN 0.074 nan 8.280 nan 0.000 0.508 118 L N 1.410 122.763 121.223 0.216 0.000 2.043 118 L HA -0.191 4.150 4.340 0.000 0.000 0.212 118 L C 2.302 179.236 176.870 0.107 0.000 1.075 118 L CA 1.688 56.601 54.840 0.122 0.000 0.752 118 L CB -0.556 41.547 42.059 0.074 0.000 0.891 118 L HN 0.141 nan 8.230 nan 0.000 0.432 119 K N -1.146 119.308 120.400 0.089 0.000 2.057 119 K HA -0.127 4.193 4.320 0.000 0.000 0.206 119 K C 1.946 178.599 176.600 0.087 0.000 1.050 119 K CA 0.955 57.283 56.287 0.069 0.000 0.935 119 K CB -0.083 32.438 32.500 0.036 0.000 0.715 119 K HN 0.202 nan 8.250 nan 0.000 0.439 120 E N 1.077 121.333 120.200 0.093 0.000 2.077 120 E HA -0.157 4.194 4.350 0.000 0.000 0.193 120 E C 2.098 178.860 176.600 0.270 0.000 0.989 120 E CA 1.041 57.505 56.400 0.107 0.000 0.800 120 E CB -0.169 29.510 29.700 -0.035 0.000 0.746 120 E HN 0.298 nan 8.360 nan 0.000 0.452 121 L N 0.361 121.778 121.223 0.323 0.000 2.056 121 L HA -0.131 4.209 4.340 0.000 0.000 0.207 121 L C 2.573 179.606 176.870 0.272 0.000 1.078 121 L CA 1.041 56.077 54.840 0.326 0.000 0.749 121 L CB -0.578 41.592 42.059 0.185 0.000 0.901 121 L HN 0.053 nan 8.230 nan 0.000 0.433 122 A N 0.210 123.125 122.820 0.158 0.000 1.892 122 A HA -0.288 4.032 4.320 0.000 0.000 0.218 122 A C 1.923 179.609 177.584 0.169 0.000 1.188 122 A CA 2.307 54.425 52.037 0.137 0.000 0.631 122 A CB -0.670 18.388 19.000 0.096 0.000 0.822 122 A HN 0.382 nan 8.150 nan 0.000 0.447 123 D N -0.570 119.918 120.400 0.146 0.000 2.092 123 D HA -0.146 4.495 4.640 0.000 0.000 0.193 123 D C 2.228 178.605 176.300 0.129 0.000 0.994 123 D CA 1.285 55.355 54.000 0.116 0.000 0.828 123 D CB -0.339 40.514 40.800 0.087 0.000 0.963 123 D HN 0.295 nan 8.370 nan 0.000 0.450 124 R N -0.017 120.587 120.500 0.174 0.000 2.081 124 R HA -0.122 4.219 4.340 0.000 0.000 0.235 124 R C 2.417 178.766 176.300 0.081 0.000 1.131 124 R CA 0.757 56.935 56.100 0.130 0.000 0.960 124 R CB -1.236 29.166 30.300 0.169 0.000 0.856 124 R HN 0.375 nan 8.270 nan 0.000 0.436 125 Y N 1.279 121.592 120.300 0.020 0.000 2.224 125 Y HA -0.144 4.406 4.550 0.000 0.000 0.289 125 Y C 2.584 178.466 175.900 -0.030 0.000 1.146 125 Y CA 1.274 59.362 58.100 -0.019 0.000 1.182 125 Y CB -0.625 37.846 38.460 0.018 0.000 0.983 125 Y HN 0.129 nan 8.280 nan 0.000 0.524 126 A N 0.134 123.044 122.820 0.151 0.000 1.883 126 A HA -0.192 4.128 4.320 0.000 0.000 0.217 126 A C 2.282 179.882 177.584 0.028 0.000 1.186 126 A CA 1.892 53.977 52.037 0.080 0.000 0.624 126 A CB -1.068 17.980 19.000 0.080 0.000 0.822 126 A HN 0.468 nan 8.150 nan 0.000 0.444 127 I N -0.444 120.139 120.570 0.021 0.000 2.127 127 I HA -0.239 3.931 4.170 0.000 0.000 0.241 127 I C 2.377 178.474 176.117 -0.034 0.000 1.075 127 I CA 1.469 62.768 61.300 -0.002 0.000 1.334 127 I CB -0.404 37.598 38.000 0.004 0.000 1.040 127 I HN 0.173 nan 8.210 nan 0.000 0.405 128 V N 0.972 120.832 119.914 -0.089 0.000 2.358 128 V HA -0.272 3.848 4.120 0.000 0.000 0.246 128 V C 2.690 178.710 176.094 -0.124 0.000 1.047 128 V CA 1.901 64.112 62.300 -0.150 0.000 1.035 128 V CB -1.112 30.494 31.823 -0.363 0.000 0.658 128 V HN 0.490 nan 8.190 nan 0.000 0.452 129 A N 0.738 123.488 122.820 -0.116 0.000 1.865 129 A HA -0.244 4.076 4.320 0.000 0.000 0.217 129 A C 2.099 179.657 177.584 -0.044 0.000 1.191 129 A CA 2.172 54.159 52.037 -0.083 0.000 0.623 129 A CB -0.742 18.234 19.000 -0.040 0.000 0.826 129 A HN 0.586 nan 8.150 nan 0.000 0.444 130 N N 0.177 118.863 118.700 -0.023 0.000 2.120 130 N HA -0.155 4.585 4.740 0.000 0.000 0.188 130 N C 1.512 177.016 175.510 -0.011 0.000 1.024 130 N CA 1.560 54.602 53.050 -0.014 0.000 0.852 130 N CB -0.487 37.998 38.487 -0.003 0.000 1.003 130 N HN 0.606 nan 8.380 nan 0.000 0.424 131 D N 0.930 121.326 120.400 -0.007 0.000 2.078 131 D HA -0.097 4.543 4.640 0.000 0.000 0.193 131 D C 1.941 178.247 176.300 0.011 0.000 0.990 131 D CA 0.602 54.604 54.000 0.004 0.000 0.827 131 D CB -0.395 40.412 40.800 0.011 0.000 0.975 131 D HN -0.012 nan 8.370 nan 0.000 0.451 132 V N 0.701 120.633 119.914 0.029 0.000 2.490 132 V HA -0.191 3.929 4.120 0.000 0.000 0.250 132 V C 2.650 178.743 176.094 -0.001 0.000 1.061 132 V CA 2.258 64.584 62.300 0.044 0.000 1.064 132 V CB -0.481 31.421 31.823 0.132 0.000 0.670 132 V HN 0.187 nan 8.190 nan 0.000 0.461 133 R N -0.321 120.168 120.500 -0.017 0.000 2.096 133 R HA -0.170 4.170 4.340 0.000 0.000 0.235 133 R C 2.310 178.594 176.300 -0.026 0.000 1.127 133 R CA 1.898 57.979 56.100 -0.032 0.000 0.968 133 R CB -0.145 30.132 30.300 -0.038 0.000 0.861 133 R HN 0.495 nan 8.270 nan 0.000 0.440 134 K N -0.488 119.901 120.400 -0.018 0.000 2.167 134 K HA 0.068 4.389 4.320 0.000 0.000 0.203 134 K C 1.924 178.515 176.600 -0.016 0.000 1.052 134 K CA 0.910 57.187 56.287 -0.016 0.000 0.956 134 K CB 0.067 32.561 32.500 -0.011 0.000 0.735 134 K HN 0.173 nan 8.250 nan 0.000 0.451 135 A N 1.416 124.227 122.820 -0.014 0.000 2.076 135 A HA -0.157 4.163 4.320 0.000 0.000 0.220 135 A C 1.998 179.566 177.584 -0.026 0.000 1.160 135 A CA 1.187 53.214 52.037 -0.017 0.000 0.653 135 A CB -0.706 18.285 19.000 -0.015 0.000 0.801 135 A HN 0.187 nan 8.150 nan 0.000 0.455 136 I N -0.450 120.102 120.570 -0.029 0.000 2.127 136 I HA -0.242 3.928 4.170 0.000 0.000 0.241 136 I C 2.682 178.782 176.117 -0.029 0.000 1.075 136 I CA 1.435 62.715 61.300 -0.034 0.000 1.334 136 I CB -0.717 37.260 38.000 -0.037 0.000 1.040 136 I HN 0.398 nan 8.210 nan 0.000 0.405 137 G N -0.265 108.519 108.800 -0.025 0.000 2.448 137 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 137 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 137 G C 1.527 176.415 174.900 -0.020 0.000 1.135 137 G CA 0.392 45.479 45.100 -0.022 0.000 0.784 137 G HN 0.465 nan 8.290 nan 0.000 0.543 138 E N 0.376 120.564 120.200 -0.020 0.000 2.427 138 E HA 0.257 4.607 4.350 0.000 0.000 0.196 138 E C 1.247 177.835 176.600 -0.020 0.000 1.028 138 E CA -0.035 56.354 56.400 -0.018 0.000 0.864 138 E CB -0.026 29.665 29.700 -0.016 0.000 0.813 138 E HN 0.307 nan 8.360 nan 0.000 0.514 139 A N 1.279 124.085 122.820 -0.024 0.000 2.404 139 A HA 0.132 4.452 4.320 0.000 0.000 0.273 139 A C 0.578 178.147 177.584 -0.024 0.000 1.144 139 A CA -0.345 51.676 52.037 -0.026 0.000 0.806 139 A CB 0.507 19.488 19.000 -0.033 0.000 1.080 139 A HN 0.166 nan 8.150 nan 0.000 0.509 140 K N 1.653 122.040 120.400 -0.023 0.000 2.044 140 K HA -0.059 4.261 4.320 0.000 0.000 0.204 140 K C 0.226 176.813 176.600 -0.022 0.000 1.049 140 K CA 0.940 57.215 56.287 -0.020 0.000 0.945 140 K CB -0.103 32.386 32.500 -0.018 0.000 0.724 140 K HN 0.781 nan 8.250 nan 0.000 0.440 141 D N 1.860 122.245 120.400 -0.025 0.000 2.382 141 D HA -0.055 4.585 4.640 0.000 0.000 0.259 141 D C 0.438 176.721 176.300 -0.027 0.000 1.224 141 D CA 0.173 54.158 54.000 -0.026 0.000 0.894 141 D CB 0.549 41.331 40.800 -0.030 0.000 1.127 141 D HN 0.042 nan 8.370 nan 0.000 0.487 142 D N 3.403 123.789 120.400 -0.025 0.000 2.106 142 D HA -0.198 4.443 4.640 0.000 0.000 0.191 142 D C 1.044 177.328 176.300 -0.027 0.000 0.997 142 D CA 1.188 55.173 54.000 -0.024 0.000 0.834 142 D CB 0.091 40.878 40.800 -0.021 0.000 0.956 142 D HN 0.570 nan 8.370 nan 0.000 0.448 143 D N 0.097 120.481 120.400 -0.027 0.000 2.123 143 D HA -0.110 4.531 4.640 0.000 0.000 0.196 143 D C 2.071 178.351 176.300 -0.033 0.000 0.992 143 D CA 1.182 55.165 54.000 -0.028 0.000 0.833 143 D CB -0.597 40.186 40.800 -0.029 0.000 0.954 143 D HN 0.173 nan 8.370 nan 0.000 0.455 144 T N 0.452 114.984 114.554 -0.037 0.000 2.821 144 T HA -0.076 4.274 4.350 0.000 0.000 0.267 144 T C 1.983 176.655 174.700 -0.046 0.000 1.046 144 T CA 1.321 63.394 62.100 -0.045 0.000 1.139 144 T CB -0.239 68.602 68.868 -0.045 0.000 0.871 144 T HN 0.205 nan 8.240 nan 0.000 0.454 145 A N 1.475 124.271 122.820 -0.039 0.000 1.933 145 A HA -0.144 4.176 4.320 0.000 0.000 0.218 145 A C 2.080 179.641 177.584 -0.040 0.000 1.175 145 A CA 2.009 54.022 52.037 -0.039 0.000 0.628 145 A CB -0.751 18.230 19.000 -0.032 0.000 0.814 145 A HN 0.492 nan 8.150 nan 0.000 0.444 146 D N -0.116 120.263 120.400 -0.034 0.000 2.084 146 D HA -0.125 4.515 4.640 0.000 0.000 0.194 146 D C 1.762 178.043 176.300 -0.031 0.000 0.990 146 D CA 1.462 55.444 54.000 -0.030 0.000 0.826 146 D CB -0.222 40.564 40.800 -0.023 0.000 0.971 146 D HN 0.455 nan 8.370 nan 0.000 0.453 147 I N 0.158 120.708 120.570 -0.034 0.000 2.151 147 I HA -0.292 3.878 4.170 0.000 0.000 0.243 147 I C 2.357 178.437 176.117 -0.061 0.000 1.080 147 I CA 0.889 62.169 61.300 -0.033 0.000 1.339 147 I CB -0.290 37.681 38.000 -0.049 0.000 1.039 147 I HN 0.156 nan 8.210 nan 0.000 0.409 148 L N -0.208 120.967 121.223 -0.081 0.000 2.141 148 L HA -0.178 4.162 4.340 0.000 0.000 0.209 148 L C 2.588 179.402 176.870 -0.093 0.000 1.094 148 L CA 1.361 56.142 54.840 -0.099 0.000 0.763 148 L CB -0.943 41.069 42.059 -0.078 0.000 0.908 148 L HN 0.276 nan 8.230 nan 0.000 0.437 149 T N 0.011 114.522 114.554 -0.072 0.000 2.737 149 T HA -0.147 4.203 4.350 0.000 0.000 0.265 149 T C 2.084 176.730 174.700 -0.089 0.000 1.038 149 T CA 1.298 63.355 62.100 -0.071 0.000 1.144 149 T CB -0.233 68.604 68.868 -0.051 0.000 0.866 149 T HN 0.437 nan 8.240 nan 0.000 0.434 150 A N 1.577 124.358 122.820 -0.066 0.000 1.883 150 A HA 0.092 4.413 4.320 0.000 0.000 0.217 150 A C 2.647 180.113 177.584 -0.198 0.000 1.186 150 A CA 1.972 53.989 52.037 -0.033 0.000 0.624 150 A CB -1.162 17.886 19.000 0.081 0.000 0.822 150 A HN 0.514 nan 8.150 nan 0.000 0.444 151 A N -0.905 121.685 122.820 -0.383 0.000 1.898 151 A HA -0.083 4.237 4.320 0.000 0.000 0.216 151 A C 2.492 179.835 177.584 -0.402 0.000 1.181 151 A CA 2.164 53.724 52.037 -0.796 0.000 0.620 151 A CB -1.025 17.709 19.000 -0.443 0.000 0.819 151 A HN 0.615 nan 8.150 nan 0.000 0.442 152 S N -0.600 114.971 115.700 -0.215 0.000 2.359 152 S HA -0.257 4.213 4.470 0.000 0.000 0.224 152 S C 2.195 176.665 174.600 -0.217 0.000 1.035 152 S CA 1.865 59.967 58.200 -0.164 0.000 1.018 152 S CB -0.377 62.759 63.200 -0.106 0.000 0.876 152 S HN 0.562 nan 8.310 nan 0.000 0.448 153 R N 0.707 121.086 120.500 -0.202 0.000 2.119 153 R HA -0.122 4.218 4.340 0.000 0.000 0.246 153 R C 1.843 177.965 176.300 -0.297 0.000 1.146 153 R CA 2.213 58.198 56.100 -0.193 0.000 0.962 153 R CB -0.429 29.792 30.300 -0.131 0.000 0.863 153 R HN 0.417 nan 8.270 nan 0.000 0.442 154 D N -0.453 119.700 120.400 -0.413 0.000 2.123 154 D HA -0.090 4.551 4.640 0.000 0.000 0.200 154 D C 1.837 177.420 176.300 -1.195 0.000 0.976 154 D CA 0.909 54.444 54.000 -0.775 0.000 0.831 154 D CB -0.078 40.351 40.800 -0.620 0.000 0.974 154 D HN 0.149 nan 8.370 nan 0.000 0.469 155 L N 0.854 121.634 121.223 -0.737 0.000 2.083 155 L HA -0.171 4.169 4.340 0.000 0.000 0.209 155 L C 1.771 178.467 176.870 -0.290 0.000 1.083 155 L CA 1.279 55.820 54.840 -0.498 0.000 0.752 155 L CB -0.169 41.701 42.059 -0.314 0.000 0.899 155 L HN -0.092 nan 8.230 nan 0.000 0.433 156 D N -0.699 119.551 120.400 -0.250 0.000 2.178 156 D HA -0.192 4.448 4.640 0.000 0.000 0.202 156 D C 2.134 178.394 176.300 -0.066 0.000 0.974 156 D CA 0.900 54.829 54.000 -0.118 0.000 0.841 156 D CB -0.009 40.721 40.800 -0.116 0.000 0.953 156 D HN 0.242 nan 8.370 nan 0.000 0.478 157 K N -0.260 120.021 120.400 -0.199 0.000 2.057 157 K HA -0.113 4.207 4.320 0.000 0.000 0.206 157 K C 1.782 178.340 176.600 -0.069 0.000 1.050 157 K CA 0.815 57.050 56.287 -0.087 0.000 0.935 157 K CB -0.069 32.278 32.500 -0.254 0.000 0.715 157 K HN -0.037 nan 8.250 nan 0.000 0.439 158 F N 1.388 121.110 119.950 -0.379 0.000 2.146 158 F HA -0.143 4.385 4.527 0.000 0.000 0.298 158 F C 2.199 177.852 175.800 -0.243 0.000 1.096 158 F CA 0.433 58.038 58.000 -0.658 0.000 1.275 158 F CB -1.292 37.067 39.000 -1.069 0.000 1.008 158 F HN 0.065 nan 8.300 nan 0.000 0.480 159 L N -0.160 121.133 121.223 0.117 0.000 1.990 159 L HA -0.238 4.102 4.340 0.000 0.000 0.213 159 L C 2.306 179.303 176.870 0.212 0.000 1.072 159 L CA 1.901 56.827 54.840 0.144 0.000 0.755 159 L CB -1.318 40.831 42.059 0.150 0.000 0.889 159 L HN 0.334 nan 8.230 nan 0.000 0.432 160 W N -0.339 121.003 121.300 0.069 0.000 2.335 160 W HA -0.278 4.382 4.660 0.000 0.000 0.311 160 W C 2.241 178.936 176.519 0.294 0.000 1.213 160 W CA 1.678 59.103 57.345 0.134 0.000 1.274 160 W CB -0.837 28.679 29.460 0.092 0.000 1.148 160 W HN 0.190 nan 8.180 nan 0.000 0.498 161 F N 0.590 120.425 119.950 -0.192 0.000 2.134 161 F HA -0.179 4.348 4.527 0.000 0.000 0.299 161 F C 2.383 178.097 175.800 -0.143 0.000 1.097 161 F CA 1.411 59.221 58.000 -0.317 0.000 1.264 161 F CB -1.321 37.693 39.000 0.023 0.000 1.001 161 F HN -0.100 nan 8.300 nan 0.000 0.479 162 I N -0.319 120.352 120.570 0.168 0.000 2.142 162 I HA -0.281 3.889 4.170 0.000 0.000 0.240 162 I C 2.286 178.419 176.117 0.026 0.000 1.078 162 I CA 1.428 62.760 61.300 0.053 0.000 1.343 162 I CB -0.586 37.400 38.000 -0.024 0.000 1.046 162 I HN 0.113 nan 8.210 nan 0.000 0.405 163 E N 0.651 120.890 120.200 0.065 0.000 2.085 163 E HA -0.192 4.159 4.350 0.000 0.000 0.194 163 E C 2.187 178.815 176.600 0.047 0.000 0.994 163 E CA 1.572 58.018 56.400 0.076 0.000 0.801 163 E CB -0.111 29.670 29.700 0.135 0.000 0.743 163 E HN 0.358 nan 8.360 nan 0.000 0.453 164 S N 0.874 116.576 115.700 0.003 0.000 2.537 164 S HA -0.039 4.431 4.470 0.000 0.000 0.240 164 S C 1.266 175.817 174.600 -0.082 0.000 0.981 164 S CA 0.430 58.600 58.200 -0.050 0.000 0.948 164 S CB -0.052 63.016 63.200 -0.220 0.000 0.759 164 S HN 0.250 nan 8.310 nan 0.000 0.531 165 N N 0.625 119.279 118.700 -0.078 0.000 2.254 165 N HA 0.237 4.977 4.740 0.000 0.000 0.190 165 N C -0.035 175.458 175.510 -0.029 0.000 1.107 165 N CA 0.109 53.112 53.050 -0.078 0.000 0.869 165 N CB 0.400 38.826 38.487 -0.103 0.000 0.983 165 N HN 0.384 nan 8.380 nan 0.000 0.487 166 I N 2.074 122.642 120.570 -0.004 0.000 2.471 166 I HA 0.017 4.187 4.170 0.000 0.000 0.286 166 I C 0.922 177.048 176.117 0.014 0.000 1.079 166 I CA -0.070 61.239 61.300 0.015 0.000 1.398 166 I CB 0.719 38.737 38.000 0.030 0.000 1.403 166 I HN -0.090 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.208 120.200 0.014 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.408 56.400 0.013 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440