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 1gy7_1_B DATA FIRST_RESID 3 DATA SEQUENCE LDFNTLAQNF TQFYYNQFDT DRSQLGNLYR NESMLTFETS QLQGAKDIVE DATA SEQUENCE KLVSLPFQKV QHRITTLDAQ PASPYGDVLV MITGDLLIDE EQNPQRFSQV DATA SEQUENCE FHLIPDGNSY YVFNDIFRLN YS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.883 176.870 0.021 0.000 1.165 3 L CA 0.000 54.866 54.840 0.043 0.000 0.813 3 L CB 0.000 42.103 42.059 0.074 0.000 0.961 4 D N -0.885 119.528 120.400 0.021 0.000 3.105 4 D HA 0.075 4.737 4.640 0.038 0.000 0.291 4 D C 1.824 178.036 176.300 -0.147 0.000 1.218 4 D CA 0.681 54.623 54.000 -0.095 0.000 1.029 4 D CB 0.448 41.148 40.800 -0.167 0.000 1.207 4 D HN 0.290 nan 8.370 nan 0.000 0.437 5 F N 1.422 121.381 119.950 0.014 0.000 2.259 5 F HA -0.000 4.549 4.527 0.037 0.000 0.298 5 F C 2.190 177.996 175.800 0.010 0.000 1.088 5 F CA 0.627 58.633 58.000 0.009 0.000 1.358 5 F CB -0.220 38.779 39.000 -0.003 0.000 1.040 5 F HN -0.014 nan 8.300 nan 0.000 0.505 6 N N -0.331 118.476 118.700 0.178 0.000 2.188 6 N HA -0.121 4.642 4.740 0.038 0.000 0.184 6 N C 1.842 177.405 175.510 0.089 0.000 1.018 6 N CA 1.764 54.885 53.050 0.119 0.000 0.858 6 N CB -0.817 37.726 38.487 0.093 0.000 0.989 6 N HN 0.135 nan 8.380 nan 0.000 0.426 7 T N 1.301 115.891 114.554 0.061 0.000 2.812 7 T HA 0.058 4.431 4.350 0.038 0.000 0.264 7 T C 2.049 176.781 174.700 0.054 0.000 1.042 7 T CA 0.561 62.689 62.100 0.047 0.000 1.140 7 T CB -0.187 68.693 68.868 0.020 0.000 0.870 7 T HN 0.114 nan 8.240 nan 0.000 0.445 8 L N 0.799 122.042 121.223 0.033 0.000 2.046 8 L HA -0.078 4.285 4.340 0.038 0.000 0.208 8 L C 3.066 179.978 176.870 0.071 0.000 1.077 8 L CA 1.303 56.177 54.840 0.057 0.000 0.747 8 L CB -0.693 41.375 42.059 0.016 0.000 0.896 8 L HN 0.240 nan 8.230 nan 0.000 0.432 9 A N -0.686 122.165 122.820 0.052 0.000 1.898 9 A HA -0.260 4.083 4.320 0.038 0.000 0.216 9 A C 2.272 179.921 177.584 0.108 0.000 1.181 9 A CA 1.644 53.699 52.037 0.031 0.000 0.620 9 A CB -0.548 18.490 19.000 0.063 0.000 0.819 9 A HN 0.469 nan 8.150 nan 0.000 0.442 10 Q N -0.263 119.606 119.800 0.115 0.000 2.084 10 Q HA -0.223 4.140 4.340 0.038 0.000 0.202 10 Q C 1.731 177.812 176.000 0.134 0.000 0.978 10 Q CA 1.668 57.549 55.803 0.131 0.000 0.844 10 Q CB -0.183 28.622 28.738 0.112 0.000 0.898 10 Q HN 0.657 nan 8.270 nan 0.000 0.426 11 N N 0.111 118.889 118.700 0.130 0.000 2.061 11 N HA -0.193 4.570 4.740 0.038 0.000 0.193 11 N C 1.456 177.061 175.510 0.158 0.000 1.030 11 N CA 1.329 54.461 53.050 0.135 0.000 0.856 11 N CB -0.582 37.983 38.487 0.130 0.000 1.023 11 N HN 0.265 nan 8.380 nan 0.000 0.424 12 F N 1.832 121.805 119.950 0.040 0.000 2.128 12 F HA -0.140 4.415 4.527 0.048 0.000 0.295 12 F C 2.589 178.400 175.800 0.019 0.000 1.100 12 F CA 1.801 59.811 58.000 0.016 0.000 1.260 12 F CB -0.781 38.165 39.000 -0.090 0.000 1.009 12 F HN 0.108 nan 8.300 nan 0.000 0.476 13 T N -1.579 112.997 114.554 0.036 0.000 2.759 13 T HA -0.259 4.114 4.350 0.038 0.000 0.269 13 T C 1.787 176.448 174.700 -0.065 0.000 1.042 13 T CA 1.701 63.730 62.100 -0.118 0.000 1.140 13 T CB -0.769 68.161 68.868 0.103 0.000 0.864 13 T HN 0.479 nan 8.240 nan 0.000 0.455 14 Q N -0.199 119.656 119.800 0.093 0.000 2.084 14 Q HA 0.006 4.369 4.340 0.038 0.000 0.202 14 Q C 2.015 178.065 176.000 0.083 0.000 0.978 14 Q CA 1.538 57.432 55.803 0.150 0.000 0.844 14 Q CB -0.393 28.431 28.738 0.143 0.000 0.898 14 Q HN 0.626 nan 8.270 nan 0.000 0.426 15 F N 0.254 120.115 119.950 -0.148 0.000 2.102 15 F HA -0.292 4.270 4.527 0.059 0.000 0.298 15 F C 2.212 177.850 175.800 -0.270 0.000 1.105 15 F CA 1.567 59.443 58.000 -0.206 0.000 1.239 15 F CB -0.366 38.460 39.000 -0.290 0.000 0.991 15 F HN 0.056 nan 8.300 nan 0.000 0.474 16 Y N -0.404 119.662 120.300 -0.390 0.000 2.097 16 Y HA -0.337 4.244 4.550 0.051 0.000 0.282 16 Y C 2.169 177.919 175.900 -0.250 0.000 1.152 16 Y CA 2.194 60.017 58.100 -0.462 0.000 1.136 16 Y CB -0.873 37.124 38.460 -0.771 0.000 0.975 16 Y HN 0.122 nan 8.280 nan 0.000 0.498 17 Y N 0.272 120.599 120.300 0.046 0.000 2.293 17 Y HA -0.189 4.378 4.550 0.030 0.000 0.291 17 Y C 2.405 178.257 175.900 -0.081 0.000 1.137 17 Y CA 1.099 59.141 58.100 -0.097 0.000 1.202 17 Y CB -0.918 37.454 38.460 -0.147 0.000 0.990 17 Y HN 0.247 nan 8.280 nan 0.000 0.537 18 N N 0.173 118.887 118.700 0.022 0.000 2.166 18 N HA -0.196 4.567 4.740 0.038 0.000 0.186 18 N C 1.918 177.357 175.510 -0.118 0.000 1.019 18 N CA 1.272 54.292 53.050 -0.049 0.000 0.856 18 N CB -0.296 38.111 38.487 -0.133 0.000 0.993 18 N HN 0.499 nan 8.380 nan 0.000 0.426 19 Q N -0.665 118.980 119.800 -0.260 0.000 2.123 19 Q HA -0.032 4.330 4.340 0.038 0.000 0.199 19 Q C 1.952 177.872 176.000 -0.133 0.000 0.966 19 Q CA 0.803 56.443 55.803 -0.271 0.000 0.845 19 Q CB -0.143 28.345 28.738 -0.417 0.000 0.907 19 Q HN 0.333 nan 8.270 nan 0.000 0.439 20 F N 1.088 120.883 119.950 -0.259 0.000 2.134 20 F HA -0.222 4.314 4.527 0.015 0.000 0.299 20 F C 1.349 177.168 175.800 0.032 0.000 1.097 20 F CA 1.596 59.526 58.000 -0.117 0.000 1.264 20 F CB 0.140 39.107 39.000 -0.056 0.000 1.001 20 F HN 0.162 nan 8.300 nan 0.000 0.479 21 D N -0.710 119.917 120.400 0.379 0.000 2.269 21 D HA -0.103 4.560 4.640 0.038 0.000 0.208 21 D C 2.245 178.623 176.300 0.131 0.000 0.963 21 D CA 1.657 55.830 54.000 0.288 0.000 0.864 21 D CB -0.446 40.490 40.800 0.226 0.000 0.936 21 D HN 0.437 nan 8.370 nan 0.000 0.505 22 T N -2.943 111.642 114.554 0.052 0.000 2.983 22 T HA 0.005 4.378 4.350 0.038 0.000 0.250 22 T C 0.500 175.189 174.700 -0.018 0.000 1.037 22 T CA 0.226 62.329 62.100 0.004 0.000 1.142 22 T CB 0.701 69.548 68.868 -0.036 0.000 0.876 22 T HN -0.137 nan 8.240 nan 0.000 0.455 23 D N 0.820 121.187 120.400 -0.056 0.000 2.362 23 D HA 0.115 4.778 4.640 0.038 0.000 0.228 23 D C 0.863 177.064 176.300 -0.165 0.000 1.326 23 D CA -0.423 53.523 54.000 -0.090 0.000 0.927 23 D CB 0.868 41.621 40.800 -0.077 0.000 1.501 23 D HN 0.352 nan 8.370 nan 0.000 0.519 24 R N 0.891 121.235 120.500 -0.260 0.000 2.293 24 R HA -0.069 4.294 4.340 0.038 0.000 0.219 24 R C 1.219 177.343 176.300 -0.292 0.000 1.091 24 R CA 1.305 57.138 56.100 -0.446 0.000 1.004 24 R CB -0.364 29.407 30.300 -0.882 0.000 0.865 24 R HN 0.210 nan 8.270 nan 0.000 0.469 25 S N 0.249 115.829 115.700 -0.200 0.000 2.561 25 S HA -0.047 4.446 4.470 0.038 0.000 0.225 25 S C 1.300 175.840 174.600 -0.099 0.000 0.977 25 S CA 0.251 58.366 58.200 -0.143 0.000 0.926 25 S CB 0.128 63.258 63.200 -0.116 0.000 0.769 25 S HN 0.509 nan 8.310 nan 0.000 0.533 26 Q N 0.062 119.799 119.800 -0.104 0.000 2.188 26 Q HA 0.397 4.760 4.340 0.038 0.000 0.212 26 Q C 0.978 176.950 176.000 -0.047 0.000 0.846 26 Q CA -0.132 55.630 55.803 -0.067 0.000 0.989 26 Q CB 0.114 28.808 28.738 -0.073 0.000 1.114 26 Q HN 0.524 nan 8.270 nan 0.000 0.488 27 L N -0.509 120.688 121.223 -0.044 0.000 2.492 27 L HA 0.065 4.428 4.340 0.038 0.000 0.223 27 L C 2.115 179.105 176.870 0.200 0.000 1.132 27 L CA 0.326 55.185 54.840 0.032 0.000 0.850 27 L CB -0.210 41.867 42.059 0.032 0.000 0.966 27 L HN 0.341 nan 8.230 nan 0.000 0.454 28 G N 0.738 109.629 108.800 0.152 0.000 2.503 28 G HA2 -0.315 3.668 3.960 0.038 0.000 0.221 28 G HA3 -0.315 3.668 3.960 0.038 0.000 0.221 28 G C 1.285 176.306 174.900 0.201 0.000 1.131 28 G CA 0.939 46.153 45.100 0.190 0.000 0.756 28 G HN 0.474 nan 8.290 nan 0.000 0.572 29 N N 0.315 119.100 118.700 0.142 0.000 2.519 29 N HA -0.015 4.748 4.740 0.038 0.000 0.186 29 N C 1.674 177.277 175.510 0.155 0.000 1.062 29 N CA 0.517 53.642 53.050 0.124 0.000 0.910 29 N CB 0.003 38.554 38.487 0.107 0.000 0.958 29 N HN 0.342 nan 8.380 nan 0.000 0.445 30 L N -0.367 120.966 121.223 0.182 0.000 2.607 30 L HA 0.187 4.550 4.340 0.038 0.000 0.228 30 L C -0.176 176.683 176.870 -0.018 0.000 1.123 30 L CA 0.084 55.014 54.840 0.151 0.000 0.890 30 L CB -0.068 42.097 42.059 0.177 0.000 1.103 30 L HN 0.020 nan 8.230 nan 0.000 0.468 31 Y N -0.869 119.557 120.300 0.211 0.000 2.630 31 Y HA 0.633 5.203 4.550 0.033 0.000 0.337 31 Y C 0.324 176.232 175.900 0.014 0.000 1.051 31 Y CA -1.047 57.157 58.100 0.173 0.000 1.121 31 Y CB 1.258 39.810 38.460 0.154 0.000 1.299 31 Y HN -0.196 nan 8.280 nan 0.000 0.498 32 R N -0.180 120.414 120.500 0.157 0.000 2.869 32 R HA 0.310 4.673 4.340 0.038 0.000 0.263 32 R C 0.343 176.665 176.300 0.036 0.000 1.066 32 R CA -0.900 55.177 56.100 -0.040 0.000 0.960 32 R CB 0.691 30.794 30.300 -0.328 0.000 1.221 32 R HN 0.667 nan 8.270 nan 0.000 0.474 33 N N 1.265 119.969 118.700 0.006 0.000 2.137 33 N HA -0.162 4.601 4.740 0.038 0.000 0.190 33 N C 0.799 176.330 175.510 0.035 0.000 1.017 33 N CA 1.402 54.465 53.050 0.021 0.000 0.859 33 N CB 0.245 38.742 38.487 0.017 0.000 1.002 33 N HN 0.421 nan 8.380 nan 0.000 0.428 34 E N 0.537 120.782 120.200 0.076 0.000 2.478 34 E HA 0.126 4.499 4.350 0.038 0.000 0.194 34 E C 0.081 176.605 176.600 -0.126 0.000 1.045 34 E CA -0.042 56.399 56.400 0.069 0.000 0.868 34 E CB 0.016 29.880 29.700 0.273 0.000 0.885 34 E HN 0.116 nan 8.360 nan 0.000 0.505 35 S N 1.133 116.804 115.700 -0.048 0.000 2.558 35 S HA 0.156 4.649 4.470 0.038 0.000 0.288 35 S C 0.423 174.953 174.600 -0.118 0.000 1.318 35 S CA 0.380 58.525 58.200 -0.091 0.000 1.056 35 S CB 0.447 63.815 63.200 0.281 0.000 0.853 35 S HN 0.100 nan 8.310 nan 0.000 0.505 36 M N 2.800 122.315 119.600 -0.141 0.000 2.395 36 M HA 0.517 5.020 4.480 0.038 0.000 0.307 36 M C -1.192 175.140 176.300 0.053 0.000 1.091 36 M CA -0.679 54.584 55.300 -0.061 0.000 0.919 36 M CB 1.853 34.396 32.600 -0.096 0.000 1.662 36 M HN 0.478 nan 8.290 nan 0.000 0.440 37 L N 2.171 123.428 121.223 0.056 0.000 2.356 37 L HA 0.696 5.059 4.340 0.038 0.000 0.277 37 L C -1.115 175.842 176.870 0.145 0.000 0.996 37 L CA 0.284 55.204 54.840 0.133 0.000 0.822 37 L CB 2.175 44.291 42.059 0.094 0.000 1.256 37 L HN 0.661 nan 8.230 nan 0.000 0.413 38 T N 5.939 120.604 114.554 0.187 0.000 2.842 38 T HA 0.407 4.780 4.350 0.038 0.000 0.308 38 T C -1.079 173.784 174.700 0.272 0.000 1.041 38 T CA 0.146 62.355 62.100 0.182 0.000 0.964 38 T CB 0.063 69.004 68.868 0.122 0.000 0.972 38 T HN 0.407 nan 8.240 nan 0.000 0.460 39 F N 3.797 123.838 119.950 0.152 0.000 2.382 39 F HA 0.322 4.869 4.527 0.035 0.000 0.361 39 F C 0.589 176.511 175.800 0.203 0.000 1.109 39 F CA -0.613 57.524 58.000 0.229 0.000 1.031 39 F CB 0.600 39.688 39.000 0.147 0.000 1.234 39 F HN 0.448 nan 8.300 nan 0.000 0.445 40 E N 4.139 124.425 120.200 0.143 0.000 2.228 40 E HA -0.325 4.048 4.350 0.038 0.000 0.213 40 E C 1.066 177.761 176.600 0.158 0.000 1.282 40 E CA 1.457 57.940 56.400 0.138 0.000 0.707 40 E CB -1.449 28.380 29.700 0.215 0.000 1.150 40 E HN 1.173 nan 8.360 nan 0.000 0.362 41 T N -5.479 109.152 114.554 0.128 0.000 8.650 41 T HA -0.298 4.075 4.350 0.038 0.000 0.321 41 T C 0.440 175.210 174.700 0.116 0.000 2.013 41 T CA 1.615 63.777 62.100 0.103 0.000 3.192 41 T CB -1.422 67.491 68.868 0.076 0.000 2.061 41 T HN 0.595 nan 8.240 nan 0.000 1.035 42 S N 2.265 118.063 115.700 0.162 0.000 2.488 42 S HA 0.432 4.925 4.470 0.038 0.000 0.278 42 S C 0.041 174.714 174.600 0.123 0.000 1.259 42 S CA -0.355 57.925 58.200 0.133 0.000 1.061 42 S CB 0.380 63.668 63.200 0.147 0.000 0.910 42 S HN 0.615 nan 8.310 nan 0.000 0.491 43 Q N 4.176 124.022 119.800 0.076 0.000 2.307 43 Q HA 0.535 4.898 4.340 0.038 0.000 0.262 43 Q C -0.980 175.038 176.000 0.031 0.000 0.961 43 Q CA -0.802 55.037 55.803 0.060 0.000 0.882 43 Q CB 1.318 30.084 28.738 0.047 0.000 1.264 43 Q HN 0.468 nan 8.270 nan 0.000 0.446 44 L N 1.732 122.967 121.223 0.020 0.000 2.370 44 L HA 0.535 4.898 4.340 0.038 0.000 0.266 44 L C -0.514 176.339 176.870 -0.030 0.000 1.002 44 L CA -0.545 54.285 54.840 -0.016 0.000 0.818 44 L CB 1.825 43.858 42.059 -0.043 0.000 1.325 44 L HN 0.682 nan 8.230 nan 0.000 0.418 45 Q N 0.444 120.220 119.800 -0.039 0.000 2.347 45 Q HA 0.631 4.994 4.340 0.038 0.000 0.271 45 Q C -0.431 175.542 176.000 -0.045 0.000 1.064 45 Q CA -0.258 55.520 55.803 -0.042 0.000 0.800 45 Q CB 2.577 31.299 28.738 -0.026 0.000 1.304 45 Q HN 0.901 nan 8.270 nan 0.000 0.438 46 G N 1.160 109.935 108.800 -0.041 0.000 2.721 46 G HA2 -0.091 3.892 3.960 0.038 0.000 0.686 46 G HA3 -0.091 3.892 3.960 0.038 0.000 0.686 46 G C 0.392 175.260 174.900 -0.052 0.000 1.236 46 G CA -0.201 44.885 45.100 -0.024 0.000 0.786 46 G HN 0.905 nan 8.290 nan 0.000 0.616 47 A N 1.502 124.321 122.820 -0.002 0.000 1.892 47 A HA -0.094 4.249 4.320 0.038 0.000 0.218 47 A C 2.356 179.909 177.584 -0.053 0.000 1.188 47 A CA 2.672 54.710 52.037 0.002 0.000 0.631 47 A CB -0.430 18.625 19.000 0.093 0.000 0.822 47 A HN 1.264 nan 8.150 nan 0.000 0.447 48 K N -0.633 119.745 120.400 -0.038 0.000 1.991 48 K HA -0.233 4.110 4.320 0.038 0.000 0.212 48 K C 1.445 177.999 176.600 -0.075 0.000 1.049 48 K CA 1.951 58.209 56.287 -0.048 0.000 0.932 48 K CB -0.287 32.191 32.500 -0.035 0.000 0.717 48 K HN 0.405 nan 8.250 nan 0.000 0.441 49 D N 0.576 120.929 120.400 -0.078 0.000 2.144 49 D HA -0.113 4.550 4.640 0.038 0.000 0.200 49 D C 2.000 178.225 176.300 -0.125 0.000 0.978 49 D CA 0.997 54.945 54.000 -0.088 0.000 0.833 49 D CB -0.113 40.647 40.800 -0.067 0.000 0.961 49 D HN 0.317 nan 8.370 nan 0.000 0.470 50 I N 0.460 120.926 120.570 -0.174 0.000 2.179 50 I HA -0.225 3.968 4.170 0.038 0.000 0.242 50 I C 2.394 178.369 176.117 -0.237 0.000 1.088 50 I CA 0.684 61.828 61.300 -0.260 0.000 1.357 50 I CB -0.153 37.527 38.000 -0.533 0.000 1.051 50 I HN -0.117 nan 8.210 nan 0.000 0.409 51 V N 0.676 120.469 119.914 -0.201 0.000 2.407 51 V HA -0.290 3.853 4.120 0.038 0.000 0.248 51 V C 2.467 178.465 176.094 -0.161 0.000 1.055 51 V CA 2.017 64.227 62.300 -0.150 0.000 1.049 51 V CB -0.676 31.093 31.823 -0.090 0.000 0.662 51 V HN 0.494 nan 8.190 nan 0.000 0.455 52 E N 0.467 120.582 120.200 -0.142 0.000 2.085 52 E HA -0.331 4.042 4.350 0.038 0.000 0.194 52 E C 2.194 178.689 176.600 -0.176 0.000 0.994 52 E CA 1.761 58.078 56.400 -0.139 0.000 0.801 52 E CB -0.028 29.606 29.700 -0.109 0.000 0.743 52 E HN 0.482 nan 8.360 nan 0.000 0.453 53 K N 0.787 121.074 120.400 -0.190 0.000 2.025 53 K HA -0.109 4.234 4.320 0.038 0.000 0.207 53 K C 2.103 178.498 176.600 -0.342 0.000 1.049 53 K CA 1.379 57.519 56.287 -0.246 0.000 0.933 53 K CB -0.470 31.894 32.500 -0.227 0.000 0.714 53 K HN 0.194 nan 8.250 nan 0.000 0.438 54 L N 0.029 121.066 121.223 -0.310 0.000 2.046 54 L HA -0.161 4.202 4.340 0.038 0.000 0.208 54 L C 2.312 178.958 176.870 -0.373 0.000 1.077 54 L CA 1.000 55.638 54.840 -0.336 0.000 0.747 54 L CB -0.531 41.374 42.059 -0.255 0.000 0.896 54 L HN 0.005 nan 8.230 nan 0.000 0.432 55 V N 0.015 119.744 119.914 -0.309 0.000 2.343 55 V HA -0.262 3.881 4.120 0.038 0.000 0.247 55 V C 2.690 178.603 176.094 -0.302 0.000 1.051 55 V CA 2.001 64.130 62.300 -0.283 0.000 1.036 55 V CB -0.527 31.173 31.823 -0.205 0.000 0.654 55 V HN 0.648 nan 8.190 nan 0.000 0.451 56 S N -0.400 115.131 115.700 -0.282 0.000 2.469 56 S HA -0.022 4.471 4.470 0.038 0.000 0.238 56 S C 0.861 175.259 174.600 -0.337 0.000 0.998 56 S CA 0.317 58.362 58.200 -0.260 0.000 0.957 56 S CB -0.875 62.200 63.200 -0.208 0.000 0.764 56 S HN 0.471 nan 8.310 nan 0.000 0.514 57 L N 3.455 124.391 121.223 -0.479 0.000 2.601 57 L HA 0.125 4.488 4.340 0.038 0.000 0.277 57 L C -1.822 174.589 176.870 -0.765 0.000 1.219 57 L CA -1.131 53.325 54.840 -0.640 0.000 0.915 57 L CB -0.112 41.428 42.059 -0.866 0.000 1.160 57 L HN 0.176 nan 8.230 nan 0.000 0.494 58 P HA 0.077 nan 4.420 nan 0.000 0.252 58 P C -1.106 176.155 177.300 -0.064 0.000 1.694 58 P CA 0.148 63.118 63.100 -0.217 0.000 1.163 58 P CB -0.631 31.037 31.700 -0.052 0.000 1.934 59 F N -1.337 118.617 119.950 0.008 0.000 2.704 59 F HA 0.339 4.874 4.527 0.013 0.000 0.312 59 F C 0.466 176.271 175.800 0.008 0.000 1.108 59 F CA -1.025 56.986 58.000 0.018 0.000 1.005 59 F CB 0.346 39.370 39.000 0.041 0.000 1.277 59 F HN -0.144 nan 8.300 nan 0.000 0.445 60 Q N 1.217 121.188 119.800 0.285 0.000 2.084 60 Q HA 0.244 4.606 4.340 0.038 0.000 0.194 60 Q C -0.287 175.841 176.000 0.215 0.000 0.969 60 Q CA 0.701 56.611 55.803 0.178 0.000 0.829 60 Q CB 0.268 29.063 28.738 0.095 0.000 0.904 60 Q HN 0.593 nan 8.270 nan 0.000 0.464 61 K N 0.894 121.393 120.400 0.165 0.000 2.159 61 K HA 0.539 4.882 4.320 0.038 0.000 0.266 61 K C -1.327 175.288 176.600 0.026 0.000 0.975 61 K CA -0.360 55.987 56.287 0.100 0.000 0.865 61 K CB 2.589 35.119 32.500 0.051 0.000 1.087 61 K HN -0.107 nan 8.250 nan 0.000 0.446 62 V N 2.306 122.227 119.914 0.012 0.000 2.932 62 V HA 0.317 4.460 4.120 0.038 0.000 0.307 62 V C -1.881 174.203 176.094 -0.017 0.000 1.147 62 V CA -0.470 61.751 62.300 -0.132 0.000 0.951 62 V CB 2.181 33.846 31.823 -0.264 0.000 1.031 62 V HN 0.881 nan 8.190 nan 0.000 0.426 63 Q N 3.419 123.164 119.800 -0.091 0.000 2.289 63 Q HA 0.524 4.887 4.340 0.038 0.000 0.270 63 Q C -1.855 174.092 176.000 -0.088 0.000 1.038 63 Q CA -0.702 55.096 55.803 -0.008 0.000 0.812 63 Q CB 1.872 30.609 28.738 -0.001 0.000 1.300 63 Q HN 0.949 nan 8.270 nan 0.000 0.427 64 H N 2.066 121.071 119.070 -0.108 0.000 2.502 64 H HA 0.449 5.019 4.556 0.023 0.000 0.327 64 H C -0.659 174.627 175.328 -0.069 0.000 1.099 64 H CA -0.193 55.755 56.048 -0.166 0.000 1.323 64 H CB 0.984 30.465 29.762 -0.468 0.000 1.450 64 H HN 0.281 nan 8.280 nan 0.000 0.502 65 R N 3.230 123.782 120.500 0.087 0.000 2.388 65 R HA 0.294 4.657 4.340 0.038 0.000 0.314 65 R C -0.804 175.524 176.300 0.046 0.000 0.959 65 R CA -0.892 55.239 56.100 0.052 0.000 0.851 65 R CB 1.471 31.781 30.300 0.017 0.000 1.168 65 R HN 0.475 nan 8.270 nan 0.000 0.472 66 I N 2.894 123.493 120.570 0.049 0.000 2.416 66 I HA 0.068 4.261 4.170 0.038 0.000 0.288 66 I C 1.308 177.418 176.117 -0.012 0.000 1.051 66 I CA 0.209 61.528 61.300 0.033 0.000 1.375 66 I CB 1.127 39.190 38.000 0.104 0.000 1.407 66 I HN 0.603 nan 8.210 nan 0.000 0.516 67 T N 3.747 118.257 114.554 -0.073 0.000 3.004 67 T HA 0.051 4.424 4.350 0.038 0.000 0.243 67 T C 0.777 175.446 174.700 -0.052 0.000 1.020 67 T CA 0.718 62.772 62.100 -0.075 0.000 1.145 67 T CB 0.323 69.115 68.868 -0.127 0.000 0.876 67 T HN 0.788 nan 8.240 nan 0.000 0.449 68 T N -0.121 114.397 114.554 -0.061 0.000 2.909 68 T HA 0.730 5.103 4.350 0.038 0.000 0.299 68 T C -1.421 173.282 174.700 0.004 0.000 1.073 68 T CA -0.882 61.201 62.100 -0.029 0.000 0.999 68 T CB 2.018 70.857 68.868 -0.049 0.000 1.098 68 T HN 0.184 nan 8.240 nan 0.000 0.477 69 L N 1.814 123.057 121.223 0.034 0.000 2.516 69 L HA 0.621 4.984 4.340 0.038 0.000 0.267 69 L C -1.908 174.996 176.870 0.057 0.000 0.957 69 L CA -0.456 54.427 54.840 0.072 0.000 0.860 69 L CB 1.625 43.754 42.059 0.116 0.000 1.265 69 L HN 0.790 nan 8.230 nan 0.000 0.403 70 D N 4.848 125.278 120.400 0.051 0.000 2.787 70 D HA 0.700 5.363 4.640 0.038 0.000 0.246 70 D C -0.996 175.329 176.300 0.042 0.000 1.150 70 D CA -0.195 53.827 54.000 0.038 0.000 0.864 70 D CB 2.488 43.295 40.800 0.011 0.000 1.481 70 D HN 0.618 nan 8.370 nan 0.000 0.509 71 A N 2.087 124.937 122.820 0.050 0.000 2.469 71 A HA 0.748 5.091 4.320 0.038 0.000 0.299 71 A C -0.936 176.637 177.584 -0.019 0.000 1.098 71 A CA -0.597 51.464 52.037 0.040 0.000 0.737 71 A CB 2.212 21.271 19.000 0.098 0.000 1.312 71 A HN 0.469 nan 8.150 nan 0.000 0.414 72 Q N 0.566 120.290 119.800 -0.126 0.000 2.462 72 Q HA 0.447 4.810 4.340 0.038 0.000 0.285 72 Q C -2.874 172.824 176.000 -0.504 0.000 1.035 72 Q CA -2.065 53.535 55.803 -0.338 0.000 0.799 72 Q CB 3.101 31.699 28.738 -0.234 0.000 1.452 72 Q HN 0.563 nan 8.270 nan 0.000 0.404 73 P HA 0.026 nan 4.420 nan 0.000 0.271 73 P C -0.467 176.654 177.300 -0.298 0.000 1.220 73 P CA 0.285 62.999 63.100 -0.645 0.000 0.768 73 P CB 1.091 32.336 31.700 -0.759 0.000 0.848 74 A N 3.188 125.919 122.820 -0.149 0.000 2.119 74 A HA 0.120 4.463 4.320 0.038 0.000 0.216 74 A C 1.000 178.528 177.584 -0.094 0.000 1.152 74 A CA 1.294 53.256 52.037 -0.126 0.000 0.708 74 A CB -0.421 18.520 19.000 -0.098 0.000 0.805 74 A HN 0.741 nan 8.150 nan 0.000 0.460 75 S N -3.398 112.256 115.700 -0.077 0.000 2.661 75 S HA 0.495 4.988 4.470 0.038 0.000 0.268 75 S C -2.984 171.498 174.600 -0.196 0.000 1.162 75 S CA -0.502 57.647 58.200 -0.085 0.000 0.817 75 S CB 0.614 63.852 63.200 0.062 0.000 1.141 75 S HN -0.114 nan 8.310 nan 0.000 0.477 76 P HA 0.222 nan 4.420 nan 0.000 0.241 76 P C 0.055 177.016 177.300 -0.565 0.000 1.191 76 P CA 0.633 63.399 63.100 -0.557 0.000 0.771 76 P CB -0.303 30.934 31.700 -0.772 0.000 0.929 77 Y N -1.854 118.459 120.300 0.021 0.000 2.457 77 Y HA 0.405 4.978 4.550 0.038 0.000 0.263 77 Y C 1.860 177.781 175.900 0.034 0.000 1.164 77 Y CA 0.309 58.422 58.100 0.022 0.000 1.274 77 Y CB 0.063 38.525 38.460 0.003 0.000 1.097 77 Y HN 0.007 nan 8.280 nan 0.000 0.523 78 G N -0.504 108.380 108.800 0.141 0.000 2.480 78 G HA2 -0.227 3.756 3.960 0.038 0.000 0.193 78 G HA3 -0.227 3.756 3.960 0.038 0.000 0.193 78 G C -0.288 174.719 174.900 0.179 0.000 1.004 78 G CA -0.181 45.010 45.100 0.152 0.000 0.696 78 G HN 0.311 nan 8.290 nan 0.000 0.478 79 D N 0.973 121.457 120.400 0.140 0.000 2.339 79 D HA 0.511 5.173 4.640 0.038 0.000 0.245 79 D C 0.219 176.599 176.300 0.133 0.000 1.115 79 D CA -0.276 53.801 54.000 0.129 0.000 0.917 79 D CB 2.006 42.888 40.800 0.136 0.000 1.192 79 D HN 0.366 nan 8.370 nan 0.000 0.428 80 V N 0.622 120.586 119.914 0.082 0.000 2.823 80 V HA 0.364 4.507 4.120 0.038 0.000 0.312 80 V C -0.461 175.658 176.094 0.042 0.000 1.072 80 V CA -1.066 61.246 62.300 0.020 0.000 0.937 80 V CB 1.716 33.499 31.823 -0.066 0.000 1.013 80 V HN 0.517 nan 8.190 nan 0.000 0.430 81 L N 4.469 125.684 121.223 -0.013 0.000 2.322 81 L HA 0.862 5.225 4.340 0.038 0.000 0.281 81 L C -0.765 176.112 176.870 0.012 0.000 1.014 81 L CA -0.164 54.674 54.840 -0.003 0.000 0.815 81 L CB 1.692 43.701 42.059 -0.084 0.000 1.247 81 L HN 0.535 nan 8.230 nan 0.000 0.421 82 V N 6.882 126.837 119.914 0.069 0.000 2.686 82 V HA 0.593 4.736 4.120 0.038 0.000 0.306 82 V C -0.964 175.182 176.094 0.087 0.000 1.065 82 V CA -0.552 61.803 62.300 0.091 0.000 0.894 82 V CB 1.975 33.887 31.823 0.148 0.000 1.004 82 V HN 0.929 nan 8.190 nan 0.000 0.424 83 M N 6.891 126.522 119.600 0.052 0.000 2.311 83 M HA 0.699 5.202 4.480 0.038 0.000 0.325 83 M C -1.866 174.458 176.300 0.041 0.000 1.061 83 M CA -0.459 54.853 55.300 0.019 0.000 0.957 83 M CB 1.516 34.107 32.600 -0.015 0.000 1.646 83 M HN 0.666 nan 8.290 nan 0.000 0.434 84 I N 3.328 123.924 120.570 0.044 0.000 2.569 84 I HA 0.546 4.739 4.170 0.038 0.000 0.296 84 I C -0.312 175.735 176.117 -0.116 0.000 1.028 84 I CA -0.324 61.012 61.300 0.061 0.000 1.082 84 I CB 2.574 40.746 38.000 0.286 0.000 1.264 84 I HN 0.716 nan 8.210 nan 0.000 0.429 85 T N 1.265 115.679 114.554 -0.233 0.000 2.861 85 T HA 0.952 5.325 4.350 0.038 0.000 0.287 85 T C -0.309 174.036 174.700 -0.591 0.000 1.003 85 T CA -0.657 61.162 62.100 -0.468 0.000 0.977 85 T CB 1.882 70.573 68.868 -0.294 0.000 0.996 85 T HN 0.976 nan 8.240 nan 0.000 0.448 86 G N 1.432 109.604 108.800 -1.048 0.000 2.570 86 G HA2 0.573 4.556 3.960 0.038 0.000 0.310 86 G HA3 0.573 4.556 3.960 0.038 0.000 0.310 86 G C -2.193 172.397 174.900 -0.516 0.000 1.266 86 G CA -0.771 43.922 45.100 -0.679 0.000 0.825 86 G HN 0.692 nan 8.290 nan 0.000 0.483 87 D N -0.508 119.854 120.400 -0.064 0.000 2.457 87 D HA 0.642 5.305 4.640 0.038 0.000 0.240 87 D C -1.049 175.347 176.300 0.159 0.000 1.041 87 D CA -0.298 53.740 54.000 0.065 0.000 0.861 87 D CB 2.551 43.342 40.800 -0.016 0.000 1.394 87 D HN 0.220 nan 8.370 nan 0.000 0.473 88 L N 1.612 122.876 121.223 0.068 0.000 2.325 88 L HA 0.442 4.805 4.340 0.038 0.000 0.281 88 L C -1.124 175.661 176.870 -0.143 0.000 1.004 88 L CA -0.402 54.339 54.840 -0.165 0.000 0.823 88 L CB 1.194 43.130 42.059 -0.205 0.000 1.236 88 L HN 0.259 nan 8.230 nan 0.000 0.415 89 L N 6.467 127.588 121.223 -0.170 0.000 2.276 89 L HA 0.572 4.935 4.340 0.038 0.000 0.286 89 L C -0.182 176.588 176.870 -0.166 0.000 1.024 89 L CA -0.490 54.278 54.840 -0.119 0.000 0.826 89 L CB 1.206 43.222 42.059 -0.071 0.000 1.211 89 L HN 0.571 nan 8.230 nan 0.000 0.422 90 I N -0.975 119.500 120.570 -0.159 0.000 2.648 90 I HA 0.547 4.739 4.170 0.038 0.000 0.304 90 I C -0.443 175.639 176.117 -0.058 0.000 1.009 90 I CA -0.607 60.585 61.300 -0.180 0.000 1.114 90 I CB 1.795 39.633 38.000 -0.270 0.000 1.293 90 I HN 0.446 nan 8.210 nan 0.000 0.449 91 D N 2.812 123.203 120.400 -0.015 0.000 2.701 91 D HA -0.218 4.445 4.640 0.038 0.000 0.235 91 D C 0.270 176.575 176.300 0.009 0.000 1.155 91 D CA 1.572 55.585 54.000 0.023 0.000 0.649 91 D CB -0.994 39.832 40.800 0.044 0.000 1.050 91 D HN 0.959 nan 8.370 nan 0.000 0.425 92 E N -2.091 118.107 120.200 -0.003 0.000 2.805 92 E HA -0.275 4.098 4.350 0.038 0.000 0.266 92 E C -0.088 176.510 176.600 -0.003 0.000 1.092 92 E CA 0.930 57.328 56.400 -0.002 0.000 0.781 92 E CB -0.376 29.327 29.700 0.006 0.000 1.379 92 E HN 0.451 nan 8.360 nan 0.000 0.433 93 E N -0.157 120.038 120.200 -0.008 0.000 2.331 93 E HA 0.222 4.595 4.350 0.038 0.000 0.272 93 E C 0.623 177.217 176.600 -0.009 0.000 1.036 93 E CA 0.382 56.780 56.400 -0.004 0.000 0.864 93 E CB 0.881 30.582 29.700 0.000 0.000 1.035 93 E HN 0.389 nan 8.360 nan 0.000 0.408 94 Q N 2.521 122.318 119.800 -0.005 0.000 3.091 94 Q HA 0.202 4.565 4.340 0.038 0.000 0.301 94 Q C -0.180 175.816 176.000 -0.006 0.000 1.337 94 Q CA -0.231 55.567 55.803 -0.007 0.000 1.083 94 Q CB -0.608 28.127 28.738 -0.005 0.000 1.477 94 Q HN 0.571 nan 8.270 nan 0.000 0.537 95 N N 1.667 120.362 118.700 -0.008 0.000 2.976 95 N HA 0.184 4.947 4.740 0.038 0.000 0.220 95 N C -3.000 172.505 175.510 -0.009 0.000 1.428 95 N CA -1.083 51.965 53.050 -0.004 0.000 0.748 95 N CB 1.529 40.021 38.487 0.009 0.000 1.484 95 N HN 0.383 nan 8.380 nan 0.000 0.578 96 P HA -0.001 nan 4.420 nan 0.000 0.268 96 P C -1.004 176.291 177.300 -0.009 0.000 1.204 96 P CA 0.142 63.229 63.100 -0.022 0.000 0.768 96 P CB 1.333 33.012 31.700 -0.034 0.000 0.842 97 Q N 2.636 122.441 119.800 0.009 0.000 2.425 97 Q HA 0.267 4.630 4.340 0.038 0.000 0.254 97 Q C -0.149 175.896 176.000 0.075 0.000 1.032 97 Q CA -0.534 55.298 55.803 0.047 0.000 0.798 97 Q CB 0.620 29.396 28.738 0.064 0.000 1.210 97 Q HN 0.323 nan 8.270 nan 0.000 0.491 98 R N 3.205 123.717 120.500 0.019 0.000 2.594 98 R HA 0.483 4.846 4.340 0.038 0.000 0.272 98 R C -0.863 175.442 176.300 0.009 0.000 1.074 98 R CA 0.016 56.094 56.100 -0.037 0.000 1.105 98 R CB 0.417 30.638 30.300 -0.132 0.000 1.008 98 R HN 0.646 nan 8.270 nan 0.000 0.472 99 F N -1.037 118.802 119.950 -0.184 0.000 2.662 99 F HA 0.604 5.158 4.527 0.044 0.000 0.312 99 F C -1.562 174.053 175.800 -0.309 0.000 1.113 99 F CA -0.938 56.854 58.000 -0.347 0.000 0.951 99 F CB 1.699 40.440 39.000 -0.432 0.000 1.344 99 F HN 0.278 nan 8.300 nan 0.000 0.462 100 S N 1.011 116.531 115.700 -0.299 0.000 2.538 100 S HA 0.621 5.114 4.470 0.038 0.000 0.288 100 S C -1.559 172.988 174.600 -0.089 0.000 1.108 100 S CA -0.670 57.380 58.200 -0.250 0.000 0.971 100 S CB 1.866 64.934 63.200 -0.221 0.000 1.041 100 S HN 0.800 nan 8.310 nan 0.000 0.483 101 Q N 1.771 121.585 119.800 0.023 0.000 2.379 101 Q HA 0.737 5.100 4.340 0.038 0.000 0.278 101 Q C -2.102 173.813 176.000 -0.142 0.000 1.068 101 Q CA -0.588 55.212 55.803 -0.005 0.000 0.816 101 Q CB 1.795 30.638 28.738 0.173 0.000 1.387 101 Q HN 0.485 nan 8.270 nan 0.000 0.413 102 V N 3.775 123.554 119.914 -0.225 0.000 2.656 102 V HA 0.608 4.751 4.120 0.038 0.000 0.307 102 V C -1.197 174.761 176.094 -0.227 0.000 1.051 102 V CA -0.467 61.735 62.300 -0.164 0.000 0.893 102 V CB 1.650 33.444 31.823 -0.048 0.000 0.999 102 V HN 0.691 nan 8.190 nan 0.000 0.426 103 F N 2.830 122.824 119.950 0.073 0.000 2.532 103 F HA 0.540 5.087 4.527 0.033 0.000 0.321 103 F C -0.188 175.664 175.800 0.087 0.000 1.089 103 F CA -0.724 57.310 58.000 0.057 0.000 0.926 103 F CB 1.868 40.847 39.000 -0.034 0.000 1.168 103 F HN 0.540 nan 8.300 nan 0.000 0.459 104 H N 4.325 123.521 119.070 0.211 0.000 2.638 104 H HA 0.519 5.098 4.556 0.038 0.000 0.303 104 H C -1.428 173.905 175.328 0.008 0.000 1.034 104 H CA -0.864 55.246 56.048 0.102 0.000 1.225 104 H CB 0.464 30.333 29.762 0.179 0.000 1.394 104 H HN 0.535 nan 8.280 nan 0.000 0.477 105 L N 5.955 127.131 121.223 -0.079 0.000 2.289 105 L HA 0.357 4.720 4.340 0.038 0.000 0.285 105 L C -0.284 176.375 176.870 -0.350 0.000 1.049 105 L CA -0.799 53.803 54.840 -0.396 0.000 0.804 105 L CB 1.342 42.949 42.059 -0.753 0.000 1.195 105 L HN 0.473 nan 8.230 nan 0.000 0.428 106 I N 3.693 123.951 120.570 -0.519 0.000 2.378 106 I HA 0.396 4.589 4.170 0.038 0.000 0.291 106 I C -2.228 173.697 176.117 -0.321 0.000 0.992 106 I CA -2.788 58.190 61.300 -0.537 0.000 1.154 106 I CB 1.430 38.777 38.000 -1.087 0.000 1.315 106 I HN 0.217 nan 8.210 nan 0.000 0.448 107 P HA 0.078 nan 4.420 nan 0.000 0.266 107 P C -0.534 176.634 177.300 -0.220 0.000 1.195 107 P CA 0.254 63.139 63.100 -0.358 0.000 0.768 107 P CB 0.684 32.234 31.700 -0.250 0.000 0.838 108 D N 2.511 122.764 120.400 -0.246 0.000 2.319 108 D HA 0.341 5.004 4.640 0.038 0.000 0.237 108 D C 0.629 176.853 176.300 -0.128 0.000 1.353 108 D CA 0.215 54.171 54.000 -0.074 0.000 0.992 108 D CB 0.779 41.627 40.800 0.080 0.000 1.368 108 D HN 0.562 nan 8.370 nan 0.000 0.564 109 G N 4.559 113.292 108.800 -0.113 0.000 2.556 109 G HA2 -0.343 3.640 3.960 0.038 0.000 0.283 109 G HA3 -0.343 3.640 3.960 0.038 0.000 0.283 109 G C 0.755 175.554 174.900 -0.167 0.000 1.177 109 G CA 0.143 45.178 45.100 -0.108 0.000 0.978 109 G HN 0.548 nan 8.290 nan 0.000 0.554 110 N N 1.233 119.843 118.700 -0.150 0.000 2.322 110 N HA 0.253 5.016 4.740 0.038 0.000 0.194 110 N C 0.785 176.159 175.510 -0.227 0.000 1.126 110 N CA 1.081 54.030 53.050 -0.168 0.000 0.845 110 N CB 0.847 39.272 38.487 -0.103 0.000 0.976 110 N HN 0.512 nan 8.380 nan 0.000 0.475 111 S N -1.025 114.511 115.700 -0.272 0.000 2.894 111 S HA 0.680 5.173 4.470 0.038 0.000 0.298 111 S C -1.479 172.798 174.600 -0.538 0.000 1.054 111 S CA -0.413 57.640 58.200 -0.244 0.000 0.903 111 S CB 0.676 63.826 63.200 -0.084 0.000 1.356 111 S HN 0.033 nan 8.310 nan 0.000 0.626 112 Y N -0.489 119.714 120.300 -0.161 0.000 2.689 112 Y HA 0.579 5.151 4.550 0.037 0.000 0.333 112 Y C -1.025 174.714 175.900 -0.267 0.000 1.190 112 Y CA -0.965 56.894 58.100 -0.401 0.000 1.063 112 Y CB 1.190 39.117 38.460 -0.888 0.000 1.294 112 Y HN 0.754 nan 8.280 nan 0.000 0.466 113 Y N -2.111 118.101 120.300 -0.146 0.000 2.576 113 Y HA 0.834 5.405 4.550 0.036 0.000 0.346 113 Y C -1.620 174.174 175.900 -0.176 0.000 1.018 113 Y CA -1.947 56.098 58.100 -0.091 0.000 1.050 113 Y CB 0.617 39.080 38.460 0.005 0.000 1.280 113 Y HN 0.294 nan 8.280 nan 0.000 0.474 114 V N 4.293 124.239 119.914 0.052 0.000 2.406 114 V HA 0.097 4.240 4.120 0.038 0.000 0.272 114 V C 0.046 176.340 176.094 0.333 0.000 1.043 114 V CA 0.019 62.317 62.300 -0.004 0.000 0.915 114 V CB 0.449 32.152 31.823 -0.201 0.000 0.988 114 V HN 0.959 nan 8.190 nan 0.000 0.466 115 F N 3.873 123.871 119.950 0.080 0.000 2.343 115 F HA 0.323 4.873 4.527 0.038 0.000 0.286 115 F C 1.038 176.984 175.800 0.243 0.000 1.057 115 F CA 0.551 58.655 58.000 0.175 0.000 1.365 115 F CB 0.562 39.513 39.000 -0.081 0.000 1.114 115 F HN 0.442 nan 8.300 nan 0.000 0.545 116 N N 1.139 120.028 118.700 0.316 0.000 2.314 116 N HA 0.188 4.951 4.740 0.038 0.000 0.294 116 N C -1.894 173.820 175.510 0.339 0.000 1.029 116 N CA -0.284 52.925 53.050 0.265 0.000 0.845 116 N CB 1.745 40.440 38.487 0.348 0.000 1.321 116 N HN 0.055 nan 8.380 nan 0.000 0.481 117 D N 2.555 123.134 120.400 0.299 0.000 2.686 117 D HA 0.421 5.084 4.640 0.038 0.000 0.249 117 D C -1.052 175.365 176.300 0.195 0.000 1.260 117 D CA -0.282 53.907 54.000 0.315 0.000 0.910 117 D CB 0.975 42.100 40.800 0.542 0.000 1.323 117 D HN 0.394 nan 8.370 nan 0.000 0.561 118 I N 3.825 124.450 120.570 0.091 0.000 2.418 118 I HA 0.429 4.622 4.170 0.038 0.000 0.287 118 I C -0.943 175.229 176.117 0.091 0.000 1.008 118 I CA -1.058 60.298 61.300 0.093 0.000 1.104 118 I CB 1.795 39.821 38.000 0.043 0.000 1.264 118 I HN 0.248 nan 8.210 nan 0.000 0.438 119 F N 6.744 126.653 119.950 -0.068 0.000 2.529 119 F HA 0.654 5.207 4.527 0.043 0.000 0.320 119 F C -0.794 174.857 175.800 -0.249 0.000 1.118 119 F CA -0.442 57.455 58.000 -0.171 0.000 0.915 119 F CB 1.218 40.054 39.000 -0.274 0.000 1.161 119 F HN 0.307 nan 8.300 nan 0.000 0.445 120 R N 5.902 125.901 120.500 -0.837 0.000 2.673 120 R HA 0.499 4.862 4.340 0.038 0.000 0.281 120 R C -1.396 174.472 176.300 -0.721 0.000 0.991 120 R CA -0.936 54.813 56.100 -0.585 0.000 0.896 120 R CB 2.329 32.461 30.300 -0.281 0.000 1.201 120 R HN 0.752 nan 8.270 nan 0.000 0.457 121 L N 1.425 122.425 121.223 -0.371 0.000 2.417 121 L HA 0.343 4.706 4.340 0.038 0.000 0.268 121 L C 0.579 177.378 176.870 -0.118 0.000 1.158 121 L CA -0.006 54.731 54.840 -0.172 0.000 0.819 121 L CB 0.464 42.530 42.059 0.012 0.000 1.112 121 L HN 0.552 nan 8.230 nan 0.000 0.458 122 N N 1.254 119.911 118.700 -0.072 0.000 2.727 122 N HA 0.115 4.878 4.740 0.038 0.000 0.252 122 N C -0.911 174.598 175.510 -0.003 0.000 1.283 122 N CA -0.635 52.380 53.050 -0.059 0.000 0.782 122 N CB 0.546 38.949 38.487 -0.139 0.000 1.199 122 N HN 0.447 nan 8.380 nan 0.000 0.520 123 Y N 2.091 122.358 120.300 -0.054 0.000 2.969 123 Y HA -0.120 4.452 4.550 0.037 0.000 0.339 123 Y C 0.007 175.881 175.900 -0.043 0.000 1.272 123 Y CA 0.816 58.894 58.100 -0.036 0.000 1.577 123 Y CB 0.273 38.718 38.460 -0.024 0.000 1.234 123 Y HN 0.284 nan 8.280 nan 0.000 0.590 124 S N 0.000 115.244 115.700 -0.761 0.000 2.498 124 S HA 0.000 4.493 4.470 0.038 0.000 0.327 124 S CA 0.000 57.824 58.200 -0.627 0.000 1.107 124 S CB 0.000 62.980 63.200 -0.366 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517