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 1ulu_1_B DATA FIRST_RESID 2 DATA SEQUENCE LTVDLSGKKA LVXGVTNQRS LGFAIAAKLK EAGAEVALSY QAERLRPEAE DATA SEQUENCE KLAEALGGAL LFRADVTQDE ELDALFAGVK EAFGGLDYLV HAIAFAPREA DATA SEQUENCE XEGRYIDTRR QDWLLALEVS AYSLVAVARR AEPLLREGGG IVTLTYYASE DATA SEQUENCE KVVPKYNVXA IAKAALEASV RYLAYELGPK GVRVNAISAG PVRTVAARSI DATA SEQUENCE PGFTKXYDRV AQTAPLRRNI TQEEVGNLGL FLLSPLASGI TGEVVYVDAG DATA SEQUENCE YHIXG 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.880 176.870 0.017 0.000 1.165 2 L CA 0.000 54.849 54.840 0.016 0.000 0.813 2 L CB 0.000 42.071 42.059 0.020 0.000 0.961 3 T N 0.182 114.747 114.554 0.019 0.000 2.893 3 T HA 0.723 5.076 4.350 0.005 0.000 0.293 3 T C -1.022 173.692 174.700 0.023 0.000 1.027 3 T CA -0.711 61.400 62.100 0.018 0.000 0.988 3 T CB 1.862 70.738 68.868 0.014 0.000 1.043 3 T HN 0.371 nan 8.240 nan 0.000 0.461 4 V N 2.894 122.822 119.914 0.024 0.000 2.294 4 V HA 0.443 4.566 4.120 0.005 0.000 0.272 4 V C -0.470 175.635 176.094 0.020 0.000 1.027 4 V CA -0.579 61.737 62.300 0.026 0.000 0.823 4 V CB 0.680 32.521 31.823 0.030 0.000 1.030 4 V HN 1.044 nan 8.190 nan 0.000 0.457 5 D N 4.833 125.245 120.400 0.020 0.000 2.427 5 D HA 0.375 5.018 4.640 0.005 0.000 0.226 5 D C 0.299 176.615 176.300 0.026 0.000 1.076 5 D CA -0.290 53.721 54.000 0.018 0.000 0.849 5 D CB 1.313 42.120 40.800 0.012 0.000 1.052 5 D HN 0.426 nan 8.370 nan 0.000 0.515 6 L N 2.479 123.722 121.223 0.033 0.000 2.848 6 L HA 0.255 4.598 4.340 0.005 0.000 0.240 6 L C 0.439 177.327 176.870 0.029 0.000 1.232 6 L CA -0.401 54.475 54.840 0.061 0.000 1.031 6 L CB -0.043 42.082 42.059 0.110 0.000 1.338 6 L HN 0.226 nan 8.230 nan 0.000 0.509 7 S N 0.576 116.280 115.700 0.006 0.000 2.549 7 S HA 0.284 4.757 4.470 0.005 0.000 0.286 7 S C 1.326 175.907 174.600 -0.033 0.000 1.314 7 S CA 0.757 58.948 58.200 -0.014 0.000 1.062 7 S CB 1.009 64.202 63.200 -0.012 0.000 0.865 7 S HN 0.714 nan 8.310 nan 0.000 0.498 8 G N 2.048 110.812 108.800 -0.059 0.000 2.205 8 G HA2 -0.216 3.747 3.960 0.005 0.000 0.261 8 G HA3 -0.216 3.747 3.960 0.005 0.000 0.261 8 G C -0.079 174.739 174.900 -0.137 0.000 0.980 8 G CA -0.076 44.971 45.100 -0.088 0.000 0.632 8 G HN 0.526 nan 8.290 nan 0.000 0.533 9 K N 0.731 121.058 120.400 -0.123 0.000 2.218 9 K HA 0.534 4.857 4.320 0.005 0.000 0.276 9 K C 0.159 176.596 176.600 -0.271 0.000 1.022 9 K CA -0.195 55.976 56.287 -0.193 0.000 0.946 9 K CB 1.145 33.611 32.500 -0.056 0.000 1.000 9 K HN 0.138 nan 8.250 nan 0.000 0.468 10 K N 1.042 121.206 120.400 -0.394 0.000 2.292 10 K HA 0.576 4.898 4.320 0.005 0.000 0.257 10 K C -0.711 175.767 176.600 -0.204 0.000 0.940 10 K CA -0.707 55.281 56.287 -0.498 0.000 0.811 10 K CB 2.177 34.221 32.500 -0.760 0.000 1.120 10 K HN 0.677 nan 8.250 nan 0.000 0.428 11 A N 2.766 125.591 122.820 0.009 0.000 2.386 11 A HA 0.666 4.989 4.320 0.005 0.000 0.311 11 A C -1.461 176.282 177.584 0.264 0.000 1.068 11 A CA -0.748 51.403 52.037 0.189 0.000 0.743 11 A CB 1.179 20.334 19.000 0.257 0.000 1.258 11 A HN 0.535 nan 8.150 nan 0.000 0.429 12 L N 3.316 124.667 121.223 0.213 0.000 2.305 12 L HA 0.729 5.072 4.340 0.005 0.000 0.284 12 L C -0.760 176.183 176.870 0.122 0.000 1.013 12 L CA -0.151 54.780 54.840 0.151 0.000 0.819 12 L CB 1.309 43.396 42.059 0.047 0.000 1.227 12 L HN 0.497 nan 8.230 nan 0.000 0.417 16 V N 2.455 122.399 119.914 0.051 0.000 2.461 16 V HA 0.513 4.636 4.120 0.005 0.000 0.275 16 V C 1.326 177.465 176.094 0.075 0.000 1.047 16 V CA 1.033 63.385 62.300 0.086 0.000 0.955 16 V CB 1.222 33.133 31.823 0.147 0.000 0.988 16 V HN 0.441 nan 8.190 nan 0.000 0.471 17 T N -0.105 114.477 114.554 0.046 0.000 3.016 17 T HA 0.253 4.606 4.350 0.005 0.000 0.271 17 T C 0.361 175.046 174.700 -0.024 0.000 0.968 17 T CA -0.207 61.905 62.100 0.019 0.000 0.891 17 T CB 0.153 69.028 68.868 0.011 0.000 1.149 17 T HN 0.514 nan 8.240 nan 0.000 0.524 18 N N 0.218 118.891 118.700 -0.046 0.000 2.484 18 N HA 0.229 4.972 4.740 0.005 0.000 0.269 18 N C -0.026 175.311 175.510 -0.288 0.000 1.237 18 N CA -0.365 52.600 53.050 -0.141 0.000 0.838 18 N CB 2.224 40.647 38.487 -0.108 0.000 1.593 18 N HN 0.052 nan 8.380 nan 0.000 0.485 19 Q N 0.373 119.857 119.800 -0.528 0.000 2.291 19 Q HA 0.041 4.384 4.340 0.005 0.000 0.205 19 Q C 0.037 175.784 176.000 -0.421 0.000 0.970 19 Q CA 1.028 56.213 55.803 -1.029 0.000 0.876 19 Q CB 0.189 28.393 28.738 -0.890 0.000 0.935 19 Q HN 0.188 nan 8.270 nan 0.000 0.455 20 R N 1.486 121.859 120.500 -0.211 0.000 3.235 20 R HA 0.155 4.498 4.340 0.005 0.000 0.232 20 R C -0.713 175.567 176.300 -0.034 0.000 1.475 20 R CA -0.084 55.967 56.100 -0.082 0.000 1.405 20 R CB 0.345 30.597 30.300 -0.081 0.000 1.266 20 R HN 0.062 nan 8.270 nan 0.000 0.650 21 S N -0.681 115.043 115.700 0.039 0.000 2.565 21 S HA 0.268 4.741 4.470 0.005 0.000 0.269 21 S C 0.606 175.280 174.600 0.123 0.000 1.153 21 S CA -1.004 57.236 58.200 0.067 0.000 0.835 21 S CB 1.095 64.335 63.200 0.067 0.000 1.122 21 S HN 0.282 nan 8.310 nan 0.000 0.462 22 L N 1.385 122.665 121.223 0.095 0.000 2.093 22 L HA 0.118 4.461 4.340 0.005 0.000 0.208 22 L C 2.724 179.650 176.870 0.093 0.000 1.085 22 L CA 1.661 56.558 54.840 0.095 0.000 0.755 22 L CB -1.153 40.956 42.059 0.083 0.000 0.904 22 L HN 0.981 nan 8.230 nan 0.000 0.435 23 G N -0.089 108.767 108.800 0.093 0.000 2.418 23 G HA2 -0.321 3.642 3.960 0.005 0.000 0.217 23 G HA3 -0.321 3.642 3.960 0.005 0.000 0.217 23 G C 1.509 176.470 174.900 0.100 0.000 1.158 23 G CA 0.510 45.658 45.100 0.081 0.000 0.771 23 G HN 0.280 nan 8.290 nan 0.000 0.545 24 F N 2.316 122.275 119.950 0.016 0.000 2.146 24 F HA 0.112 4.643 4.527 0.006 0.000 0.298 24 F C 2.810 178.622 175.800 0.020 0.000 1.096 24 F CA 1.255 59.265 58.000 0.017 0.000 1.275 24 F CB -0.196 38.810 39.000 0.011 0.000 1.008 24 F HN 0.225 nan 8.300 nan 0.000 0.480 25 A N 0.759 123.676 122.820 0.162 0.000 1.908 25 A HA -0.197 4.126 4.320 0.005 0.000 0.218 25 A C 2.276 179.837 177.584 -0.037 0.000 1.181 25 A CA 2.149 54.231 52.037 0.074 0.000 0.627 25 A CB -1.243 17.822 19.000 0.109 0.000 0.818 25 A HN 0.515 nan 8.150 nan 0.000 0.445 26 I N -0.495 120.058 120.570 -0.028 0.000 2.252 26 I HA -0.234 3.939 4.170 0.005 0.000 0.245 26 I C 2.954 179.012 176.117 -0.098 0.000 1.102 26 I CA 0.936 62.208 61.300 -0.046 0.000 1.385 26 I CB -0.370 37.619 38.000 -0.018 0.000 1.064 26 I HN 0.355 nan 8.210 nan 0.000 0.414 27 A N 0.886 123.617 122.820 -0.149 0.000 1.902 27 A HA -0.164 4.159 4.320 0.005 0.000 0.217 27 A C 2.552 179.983 177.584 -0.256 0.000 1.181 27 A CA 1.864 53.787 52.037 -0.189 0.000 0.623 27 A CB -0.776 18.079 19.000 -0.241 0.000 0.818 27 A HN 0.428 nan 8.150 nan 0.000 0.443 28 A N -0.344 122.247 122.820 -0.382 0.000 1.902 28 A HA -0.138 4.185 4.320 0.005 0.000 0.217 28 A C 2.084 179.585 177.584 -0.138 0.000 1.181 28 A CA 1.773 53.627 52.037 -0.305 0.000 0.623 28 A CB -0.339 18.481 19.000 -0.300 0.000 0.818 28 A HN 0.337 nan 8.150 nan 0.000 0.443 29 K N -0.118 120.222 120.400 -0.100 0.000 2.097 29 K HA 0.007 4.330 4.320 0.005 0.000 0.205 29 K C 1.895 178.461 176.600 -0.057 0.000 1.050 29 K CA 0.911 57.164 56.287 -0.056 0.000 0.938 29 K CB -0.660 31.818 32.500 -0.037 0.000 0.718 29 K HN 0.557 nan 8.250 nan 0.000 0.442 30 L N 0.945 122.125 121.223 -0.072 0.000 2.017 30 L HA -0.186 4.156 4.340 0.005 0.000 0.208 30 L C 2.447 179.299 176.870 -0.030 0.000 1.073 30 L CA 1.209 56.018 54.840 -0.053 0.000 0.745 30 L CB -0.357 41.679 42.059 -0.039 0.000 0.894 30 L HN 0.066 nan 8.230 nan 0.000 0.432 31 K N 0.147 120.519 120.400 -0.048 0.000 2.026 31 K HA -0.227 4.096 4.320 0.005 0.000 0.208 31 K C 1.922 178.507 176.600 -0.025 0.000 1.048 31 K CA 1.334 57.599 56.287 -0.036 0.000 0.929 31 K CB -0.306 32.160 32.500 -0.057 0.000 0.713 31 K HN 0.350 nan 8.250 nan 0.000 0.439 32 E N 0.281 120.462 120.200 -0.031 0.000 2.160 32 E HA -0.141 4.212 4.350 0.005 0.000 0.195 32 E C 1.436 178.030 176.600 -0.009 0.000 0.991 32 E CA 0.957 57.347 56.400 -0.017 0.000 0.810 32 E CB 0.054 29.744 29.700 -0.016 0.000 0.742 32 E HN 0.260 nan 8.360 nan 0.000 0.466 33 A N -0.342 122.472 122.820 -0.011 0.000 2.208 33 A HA 0.202 4.525 4.320 0.005 0.000 0.209 33 A C 1.658 179.245 177.584 0.005 0.000 1.161 33 A CA 1.038 53.074 52.037 -0.002 0.000 0.782 33 A CB -0.108 18.887 19.000 -0.008 0.000 0.816 33 A HN 0.457 nan 8.150 nan 0.000 0.477 34 G N -2.486 106.315 108.800 0.001 0.000 2.184 34 G HA2 0.165 4.128 3.960 0.005 0.000 0.206 34 G HA3 0.165 4.128 3.960 0.005 0.000 0.206 34 G C 0.370 175.269 174.900 -0.001 0.000 0.995 34 G CA 0.120 45.220 45.100 0.000 0.000 0.651 34 G HN 1.456 nan 8.290 nan 0.000 0.511 35 A N -0.128 122.700 122.820 0.013 0.000 2.322 35 A HA 0.731 5.054 4.320 0.005 0.000 0.269 35 A C 0.287 177.858 177.584 -0.022 0.000 1.094 35 A CA 0.513 52.558 52.037 0.014 0.000 0.807 35 A CB 0.810 19.870 19.000 0.100 0.000 1.047 35 A HN 0.818 nan 8.150 nan 0.000 0.487 36 E N 0.709 120.859 120.200 -0.084 0.000 2.249 36 E HA 0.515 4.868 4.350 0.005 0.000 0.280 36 E C -1.156 175.434 176.600 -0.018 0.000 1.016 36 E CA -0.182 56.167 56.400 -0.085 0.000 0.830 36 E CB 1.217 30.782 29.700 -0.224 0.000 1.081 36 E HN 0.327 nan 8.360 nan 0.000 0.395 37 V N 2.960 122.933 119.914 0.099 0.000 2.628 37 V HA 0.821 4.944 4.120 0.005 0.000 0.306 37 V C -0.474 175.789 176.094 0.281 0.000 1.045 37 V CA -0.574 61.830 62.300 0.173 0.000 0.905 37 V CB 1.635 33.504 31.823 0.077 0.000 0.997 37 V HN 0.849 nan 8.190 nan 0.000 0.436 38 A N 5.354 128.370 122.820 0.326 0.000 2.343 38 A HA 0.898 5.221 4.320 0.005 0.000 0.316 38 A C -1.095 176.606 177.584 0.195 0.000 1.104 38 A CA -0.495 51.706 52.037 0.273 0.000 0.768 38 A CB 0.922 20.094 19.000 0.287 0.000 1.213 38 A HN 0.763 nan 8.150 nan 0.000 0.456 39 L N 2.203 123.520 121.223 0.157 0.000 2.334 39 L HA 0.576 4.919 4.340 0.005 0.000 0.276 39 L C 0.618 177.606 176.870 0.197 0.000 1.014 39 L CA -0.626 54.301 54.840 0.145 0.000 0.815 39 L CB 2.207 44.337 42.059 0.118 0.000 1.268 39 L HN 0.832 nan 8.230 nan 0.000 0.428 40 S N 0.984 116.781 115.700 0.162 0.000 2.617 40 S HA 0.715 5.188 4.470 0.005 0.000 0.283 40 S C -0.926 173.802 174.600 0.213 0.000 1.189 40 S CA -0.603 57.690 58.200 0.155 0.000 1.036 40 S CB 1.378 64.597 63.200 0.031 0.000 1.014 40 S HN 0.475 nan 8.310 nan 0.000 0.522 41 Y N -1.221 119.088 120.300 0.014 0.000 2.492 41 Y HA 0.532 5.085 4.550 0.005 0.000 0.346 41 Y C 0.952 176.847 175.900 -0.008 0.000 0.997 41 Y CA -1.306 56.793 58.100 -0.002 0.000 1.025 41 Y CB 1.241 39.695 38.460 -0.011 0.000 1.263 41 Y HN 0.684 nan 8.280 nan 0.000 0.454 42 Q N 2.164 121.979 119.800 0.025 0.000 2.079 42 Q HA 0.244 4.587 4.340 0.005 0.000 0.200 42 Q C -0.214 175.729 176.000 -0.094 0.000 0.974 42 Q CA 1.610 57.376 55.803 -0.062 0.000 0.840 42 Q CB 0.078 28.794 28.738 -0.037 0.000 0.898 42 Q HN 0.891 nan 8.270 nan 0.000 0.430 43 A N -0.583 122.236 122.820 -0.000 0.000 2.572 43 A HA 0.301 4.624 4.320 0.005 0.000 0.295 43 A C -0.233 177.444 177.584 0.154 0.000 1.072 43 A CA -0.478 51.564 52.037 0.008 0.000 0.691 43 A CB 1.403 20.408 19.000 0.009 0.000 1.291 43 A HN 0.154 nan 8.150 nan 0.000 0.404 44 E N 0.762 121.035 120.200 0.120 0.000 2.209 44 E HA -0.209 4.144 4.350 0.005 0.000 0.196 44 E C 1.864 178.548 176.600 0.139 0.000 0.993 44 E CA 2.074 58.600 56.400 0.210 0.000 0.819 44 E CB -0.148 29.617 29.700 0.109 0.000 0.745 44 E HN 0.652 nan 8.360 nan 0.000 0.477 45 R N -0.136 120.413 120.500 0.083 0.000 2.285 45 R HA -0.031 4.312 4.340 0.005 0.000 0.213 45 R C 1.387 177.710 176.300 0.038 0.000 1.068 45 R CA 0.998 57.125 56.100 0.044 0.000 1.004 45 R CB -0.316 29.999 30.300 0.025 0.000 0.873 45 R HN 0.218 nan 8.270 nan 0.000 0.467 46 L N 0.531 121.801 121.223 0.079 0.000 2.667 46 L HA 0.252 4.595 4.340 0.005 0.000 0.232 46 L C 2.099 178.938 176.870 -0.052 0.000 1.138 46 L CA -0.328 54.538 54.840 0.044 0.000 0.921 46 L CB 0.065 42.181 42.059 0.095 0.000 1.180 46 L HN 0.061 nan 8.230 nan 0.000 0.487 47 R N 1.824 122.269 120.500 -0.092 0.000 2.103 47 R HA -0.149 4.194 4.340 0.005 0.000 0.242 47 R C -0.715 175.432 176.300 -0.256 0.000 1.142 47 R CA 2.010 57.908 56.100 -0.336 0.000 0.960 47 R CB -1.351 28.841 30.300 -0.181 0.000 0.858 47 R HN 0.146 nan 8.270 nan 0.000 0.439 48 P HA -0.086 nan 4.420 nan 0.000 0.215 48 P C 0.641 177.875 177.300 -0.109 0.000 1.153 48 P CA 1.452 64.487 63.100 -0.108 0.000 0.853 48 P CB 0.023 31.682 31.700 -0.068 0.000 0.788 49 E N -0.291 119.850 120.200 -0.097 0.000 2.077 49 E HA -0.144 4.209 4.350 0.005 0.000 0.193 49 E C 2.140 178.681 176.600 -0.099 0.000 0.989 49 E CA 1.569 57.920 56.400 -0.081 0.000 0.800 49 E CB -1.170 28.497 29.700 -0.055 0.000 0.746 49 E HN 0.126 nan 8.360 nan 0.000 0.452 50 A N 0.758 123.482 122.820 -0.160 0.000 1.933 50 A HA -0.242 4.081 4.320 0.005 0.000 0.218 50 A C 2.003 179.488 177.584 -0.165 0.000 1.175 50 A CA 1.649 53.572 52.037 -0.190 0.000 0.628 50 A CB -0.429 18.301 19.000 -0.450 0.000 0.814 50 A HN 0.203 nan 8.150 nan 0.000 0.444 51 E N -0.319 119.770 120.200 -0.185 0.000 2.106 51 E HA -0.151 4.202 4.350 0.005 0.000 0.192 51 E C 2.009 178.566 176.600 -0.072 0.000 0.984 51 E CA 1.170 57.491 56.400 -0.133 0.000 0.806 51 E CB -0.066 29.554 29.700 -0.133 0.000 0.750 51 E HN 0.583 nan 8.360 nan 0.000 0.458 52 K N 0.329 120.689 120.400 -0.067 0.000 2.097 52 K HA -0.111 4.212 4.320 0.005 0.000 0.206 52 K C 2.146 178.738 176.600 -0.014 0.000 1.049 52 K CA 0.814 57.075 56.287 -0.044 0.000 0.933 52 K CB -0.041 32.425 32.500 -0.057 0.000 0.717 52 K HN 0.133 nan 8.250 nan 0.000 0.442 53 L N 0.444 121.665 121.223 -0.003 0.000 2.027 53 L HA -0.168 4.175 4.340 0.005 0.000 0.206 53 L C 2.627 179.596 176.870 0.166 0.000 1.074 53 L CA 1.123 56.019 54.840 0.094 0.000 0.745 53 L CB -0.630 41.492 42.059 0.106 0.000 0.898 53 L HN 0.189 nan 8.230 nan 0.000 0.433 54 A N 0.000 122.861 122.820 0.068 0.000 1.908 54 A HA -0.282 4.041 4.320 0.005 0.000 0.218 54 A C 2.275 179.890 177.584 0.052 0.000 1.181 54 A CA 2.009 54.075 52.037 0.049 0.000 0.627 54 A CB -0.595 18.398 19.000 -0.012 0.000 0.818 54 A HN 0.509 nan 8.150 nan 0.000 0.445 55 E N -0.051 120.169 120.200 0.033 0.000 2.077 55 E HA -0.143 4.210 4.350 0.005 0.000 0.193 55 E C 2.052 178.691 176.600 0.064 0.000 0.989 55 E CA 1.151 57.569 56.400 0.030 0.000 0.800 55 E CB -0.301 29.404 29.700 0.007 0.000 0.746 55 E HN 0.518 nan 8.360 nan 0.000 0.452 56 A N 0.836 123.720 122.820 0.107 0.000 2.019 56 A HA -0.093 4.230 4.320 0.005 0.000 0.219 56 A C 2.054 179.775 177.584 0.228 0.000 1.164 56 A CA 0.889 53.030 52.037 0.174 0.000 0.644 56 A CB -0.392 18.729 19.000 0.201 0.000 0.805 56 A HN 0.346 nan 8.150 nan 0.000 0.449 57 L N -1.253 120.076 121.223 0.178 0.000 2.591 57 L HA 0.193 4.536 4.340 0.005 0.000 0.228 57 L C 1.543 178.427 176.870 0.024 0.000 1.133 57 L CA 0.474 55.341 54.840 0.045 0.000 0.880 57 L CB -0.172 41.868 42.059 -0.032 0.000 1.033 57 L HN 0.568 nan 8.230 nan 0.000 0.450 58 G N 0.163 108.989 108.800 0.043 0.000 2.147 58 G HA2 -0.080 3.883 3.960 0.005 0.000 0.244 58 G HA3 -0.080 3.883 3.960 0.005 0.000 0.244 58 G C 0.502 175.414 174.900 0.020 0.000 1.005 58 G CA 0.014 45.130 45.100 0.026 0.000 0.713 58 G HN 0.822 nan 8.290 nan 0.000 0.515 59 G N -1.892 106.922 108.800 0.023 0.000 3.055 59 G HA2 0.597 4.560 3.960 0.005 0.000 0.685 59 G HA3 0.597 4.560 3.960 0.005 0.000 0.685 59 G C -0.304 174.613 174.900 0.029 0.000 1.212 59 G CA 0.893 46.005 45.100 0.020 0.000 0.822 59 G HN 2.611 nan 8.290 nan 0.000 0.610 60 A N 1.995 124.831 122.820 0.027 0.000 2.583 60 A HA 0.750 5.072 4.320 0.005 0.000 0.298 60 A C -0.268 177.320 177.584 0.007 0.000 1.055 60 A CA -0.591 51.476 52.037 0.050 0.000 0.714 60 A CB 0.760 19.791 19.000 0.053 0.000 1.277 60 A HN 1.600 nan 8.150 nan 0.000 0.406 61 L N 1.374 122.610 121.223 0.021 0.000 2.464 61 L HA 0.478 4.821 4.340 0.005 0.000 0.264 61 L C -0.409 176.324 176.870 -0.228 0.000 1.199 61 L CA -0.123 54.626 54.840 -0.151 0.000 0.818 61 L CB 0.427 42.386 42.059 -0.165 0.000 1.102 61 L HN 0.619 nan 8.230 nan 0.000 0.473 62 L N 1.858 122.808 121.223 -0.455 0.000 2.386 62 L HA 0.544 4.887 4.340 0.005 0.000 0.271 62 L C -1.226 175.349 176.870 -0.493 0.000 0.993 62 L CA -0.353 54.327 54.840 -0.268 0.000 0.819 62 L CB 1.933 43.882 42.059 -0.183 0.000 1.294 62 L HN 0.316 nan 8.230 nan 0.000 0.414 63 F N 1.273 121.343 119.950 0.200 0.000 2.557 63 F HA 0.469 4.999 4.527 0.005 0.000 0.316 63 F C 0.063 175.694 175.800 -0.282 0.000 1.141 63 F CA -0.609 57.391 58.000 -0.000 0.000 0.922 63 F CB 1.936 40.856 39.000 -0.133 0.000 1.194 63 F HN 0.347 nan 8.300 nan 0.000 0.443 64 R N 2.530 122.780 120.500 -0.416 0.000 2.340 64 R HA 0.829 5.172 4.340 0.005 0.000 0.300 64 R C -1.242 174.841 176.300 -0.363 0.000 1.069 64 R CA -0.186 55.376 56.100 -0.897 0.000 0.984 64 R CB 0.730 30.562 30.300 -0.780 0.000 1.003 64 R HN 0.853 nan 8.270 nan 0.000 0.459 65 A N 3.905 126.537 122.820 -0.314 0.000 2.573 65 A HA 0.185 4.508 4.320 0.005 0.000 0.299 65 A C -1.921 175.594 177.584 -0.116 0.000 1.060 65 A CA -0.879 51.064 52.037 -0.157 0.000 0.736 65 A CB 1.499 20.433 19.000 -0.110 0.000 1.280 65 A HN 0.757 nan 8.150 nan 0.000 0.401 66 D N 2.294 122.648 120.400 -0.077 0.000 2.256 66 D HA 0.353 4.996 4.640 0.005 0.000 0.240 66 D C 1.391 177.682 176.300 -0.016 0.000 1.062 66 D CA 0.154 54.120 54.000 -0.056 0.000 0.832 66 D CB 2.031 42.796 40.800 -0.059 0.000 1.135 66 D HN 0.803 nan 8.370 nan 0.000 0.484 67 V N 2.039 121.953 119.914 -0.000 0.000 3.241 67 V HA -0.115 4.008 4.120 0.005 0.000 0.269 67 V C 1.674 177.810 176.094 0.071 0.000 1.151 67 V CA 1.938 64.264 62.300 0.044 0.000 1.158 67 V CB -1.368 30.490 31.823 0.058 0.000 0.764 67 V HN 0.673 nan 8.190 nan 0.000 0.508 68 T N -3.285 111.297 114.554 0.045 0.000 3.081 68 T HA 0.148 4.501 4.350 0.005 0.000 0.250 68 T C 0.771 175.505 174.700 0.058 0.000 1.100 68 T CA 0.051 62.191 62.100 0.066 0.000 1.038 68 T CB -0.115 68.772 68.868 0.032 0.000 0.962 68 T HN 0.525 nan 8.240 nan 0.000 0.516 69 Q N 1.721 121.546 119.800 0.042 0.000 2.394 69 Q HA 0.304 4.647 4.340 0.005 0.000 0.259 69 Q C -0.173 175.855 176.000 0.046 0.000 1.021 69 Q CA -0.427 55.396 55.803 0.033 0.000 0.805 69 Q CB 1.758 30.501 28.738 0.008 0.000 1.226 69 Q HN 0.256 nan 8.270 nan 0.000 0.476 70 D N 1.920 122.354 120.400 0.057 0.000 2.123 70 D HA -0.231 4.412 4.640 0.005 0.000 0.196 70 D C 1.522 177.847 176.300 0.042 0.000 0.992 70 D CA 1.673 55.709 54.000 0.060 0.000 0.833 70 D CB 0.405 41.242 40.800 0.062 0.000 0.954 70 D HN 0.713 nan 8.370 nan 0.000 0.455 71 E N 1.139 121.356 120.200 0.028 0.000 2.110 71 E HA -0.186 4.167 4.350 0.005 0.000 0.193 71 E C 1.721 178.331 176.600 0.016 0.000 0.988 71 E CA 0.963 57.374 56.400 0.019 0.000 0.804 71 E CB -0.361 29.346 29.700 0.011 0.000 0.745 71 E HN 0.314 nan 8.360 nan 0.000 0.458 72 E N 0.819 121.026 120.200 0.011 0.000 2.106 72 E HA -0.096 4.257 4.350 0.005 0.000 0.192 72 E C 2.245 178.851 176.600 0.010 0.000 0.984 72 E CA 0.892 57.290 56.400 -0.004 0.000 0.806 72 E CB -0.058 29.628 29.700 -0.022 0.000 0.750 72 E HN 0.350 nan 8.360 nan 0.000 0.458 73 L N 1.129 122.382 121.223 0.049 0.000 2.141 73 L HA -0.163 4.180 4.340 0.005 0.000 0.209 73 L C 1.878 178.853 176.870 0.176 0.000 1.094 73 L CA 0.654 55.569 54.840 0.124 0.000 0.763 73 L CB -0.254 41.894 42.059 0.148 0.000 0.908 73 L HN 0.064 nan 8.230 nan 0.000 0.437 74 D N 0.444 120.900 120.400 0.093 0.000 2.097 74 D HA -0.141 4.502 4.640 0.005 0.000 0.197 74 D C 2.256 178.588 176.300 0.054 0.000 0.984 74 D CA 1.531 55.577 54.000 0.077 0.000 0.826 74 D CB 0.020 40.840 40.800 0.034 0.000 0.973 74 D HN 0.281 nan 8.370 nan 0.000 0.460 75 A N 1.031 123.860 122.820 0.015 0.000 1.933 75 A HA -0.148 4.175 4.320 0.005 0.000 0.218 75 A C 2.175 179.710 177.584 -0.082 0.000 1.175 75 A CA 1.078 53.103 52.037 -0.019 0.000 0.628 75 A CB -0.716 18.275 19.000 -0.015 0.000 0.814 75 A HN 0.245 nan 8.150 nan 0.000 0.444 76 L N -1.274 119.884 121.223 -0.108 0.000 1.970 76 L HA -0.121 4.222 4.340 0.005 0.000 0.212 76 L C 2.161 178.723 176.870 -0.514 0.000 1.071 76 L CA 2.235 56.887 54.840 -0.313 0.000 0.751 76 L CB -0.909 40.967 42.059 -0.305 0.000 0.889 76 L HN 0.324 nan 8.230 nan 0.000 0.432 77 F N -0.115 119.697 119.950 -0.230 0.000 2.293 77 F HA -0.046 4.484 4.527 0.004 0.000 0.300 77 F C 2.434 178.104 175.800 -0.216 0.000 1.086 77 F CA 1.051 58.917 58.000 -0.224 0.000 1.375 77 F CB -0.878 38.041 39.000 -0.134 0.000 1.045 77 F HN 0.245 nan 8.300 nan 0.000 0.516 78 A N 0.089 122.884 122.820 -0.042 0.000 1.930 78 A HA -0.008 4.315 4.320 0.005 0.000 0.217 78 A C 2.563 180.061 177.584 -0.143 0.000 1.175 78 A CA 1.616 53.620 52.037 -0.055 0.000 0.627 78 A CB -1.475 17.508 19.000 -0.028 0.000 0.815 78 A HN 0.378 nan 8.150 nan 0.000 0.443 79 G N -0.563 108.076 108.800 -0.268 0.000 2.402 79 G HA2 -0.081 3.882 3.960 0.005 0.000 0.216 79 G HA3 -0.081 3.882 3.960 0.005 0.000 0.216 79 G C 1.500 176.037 174.900 -0.606 0.000 1.162 79 G CA 1.171 46.063 45.100 -0.347 0.000 0.777 79 G HN 0.289 nan 8.290 nan 0.000 0.539 80 V N 0.898 120.259 119.914 -0.922 0.000 2.343 80 V HA -0.167 3.956 4.120 0.005 0.000 0.247 80 V C 2.687 178.571 176.094 -0.349 0.000 1.051 80 V CA 2.295 64.106 62.300 -0.815 0.000 1.036 80 V CB -0.370 31.025 31.823 -0.713 0.000 0.654 80 V HN 0.462 nan 8.190 nan 0.000 0.451 81 K N 0.153 120.443 120.400 -0.183 0.000 2.057 81 K HA -0.268 4.055 4.320 0.005 0.000 0.207 81 K C 2.169 178.756 176.600 -0.021 0.000 1.049 81 K CA 1.953 58.216 56.287 -0.039 0.000 0.931 81 K CB -0.099 32.397 32.500 -0.008 0.000 0.714 81 K HN 0.425 nan 8.250 nan 0.000 0.440 82 E N 0.557 120.726 120.200 -0.051 0.000 2.077 82 E HA -0.119 4.234 4.350 0.005 0.000 0.193 82 E C 1.564 178.178 176.600 0.023 0.000 0.989 82 E CA 1.678 58.075 56.400 -0.006 0.000 0.800 82 E CB -0.211 29.487 29.700 -0.003 0.000 0.746 82 E HN 0.391 nan 8.360 nan 0.000 0.452 83 A N -0.807 122.007 122.820 -0.011 0.000 1.930 83 A HA 0.062 4.385 4.320 0.005 0.000 0.215 83 A C 2.056 179.776 177.584 0.228 0.000 1.176 83 A CA 0.932 52.993 52.037 0.039 0.000 0.632 83 A CB -0.495 18.480 19.000 -0.042 0.000 0.819 83 A HN 0.388 nan 8.150 nan 0.000 0.445 84 F N -1.802 118.166 119.950 0.030 0.000 2.678 84 F HA 0.269 4.799 4.527 0.006 0.000 0.291 84 F C 2.171 177.968 175.800 -0.005 0.000 1.123 84 F CA 0.250 58.256 58.000 0.010 0.000 1.395 84 F CB 0.498 39.496 39.000 -0.003 0.000 1.121 84 F HN 0.433 nan 8.300 nan 0.000 0.592 85 G N 0.946 109.854 108.800 0.178 0.000 2.458 85 G HA2 -0.231 3.732 3.960 0.005 0.000 0.237 85 G HA3 -0.231 3.732 3.960 0.005 0.000 0.237 85 G C 0.474 175.420 174.900 0.077 0.000 1.113 85 G CA 0.023 45.179 45.100 0.094 0.000 0.655 85 G HN 0.744 nan 8.290 nan 0.000 0.513 86 G N -1.407 107.456 108.800 0.105 0.000 2.706 86 G HA2 0.753 4.716 3.960 0.005 0.000 0.307 86 G HA3 0.753 4.716 3.960 0.005 0.000 0.307 86 G C -2.007 172.951 174.900 0.097 0.000 1.307 86 G CA 0.090 45.228 45.100 0.065 0.000 0.790 86 G HN 1.320 nan 8.290 nan 0.000 0.503 87 L N -0.689 120.553 121.223 0.032 0.000 2.506 87 L HA 0.622 4.965 4.340 0.005 0.000 0.257 87 L C -0.522 176.280 176.870 -0.113 0.000 0.964 87 L CA -0.546 54.306 54.840 0.020 0.000 0.836 87 L CB 2.275 44.403 42.059 0.114 0.000 1.384 87 L HN 0.601 nan 8.230 nan 0.000 0.410 88 D N 1.720 121.954 120.400 -0.277 0.000 2.597 88 D HA 0.118 4.761 4.640 0.005 0.000 0.261 88 D C -0.779 175.224 176.300 -0.495 0.000 1.023 88 D CA 1.050 54.719 54.000 -0.550 0.000 0.927 88 D CB 0.686 40.856 40.800 -1.049 0.000 1.168 88 D HN 0.310 nan 8.370 nan 0.000 0.491 89 Y N 0.277 120.590 120.300 0.022 0.000 2.499 89 Y HA 0.560 5.112 4.550 0.003 0.000 0.347 89 Y C -0.566 175.373 175.900 0.065 0.000 0.987 89 Y CA -1.279 56.838 58.100 0.028 0.000 1.044 89 Y CB 1.760 40.225 38.460 0.008 0.000 1.245 89 Y HN -0.248 nan 8.280 nan 0.000 0.461 90 L N 2.775 124.138 121.223 0.234 0.000 2.404 90 L HA 0.745 5.088 4.340 0.005 0.000 0.272 90 L C -1.674 175.291 176.870 0.159 0.000 0.980 90 L CA -0.659 54.293 54.840 0.186 0.000 0.836 90 L CB 1.558 43.726 42.059 0.182 0.000 1.238 90 L HN 0.451 nan 8.230 nan 0.000 0.408 91 V N 4.949 124.948 119.914 0.141 0.000 2.347 91 V HA 0.325 4.448 4.120 0.005 0.000 0.280 91 V C -0.253 175.922 176.094 0.135 0.000 1.021 91 V CA -0.543 61.825 62.300 0.114 0.000 0.847 91 V CB 1.004 32.871 31.823 0.073 0.000 0.990 91 V HN 0.725 nan 8.190 nan 0.000 0.444 92 H N 5.349 124.442 119.070 0.039 0.000 2.685 92 H HA 0.544 5.103 4.556 0.005 0.000 0.286 92 H C 0.061 175.402 175.328 0.022 0.000 1.102 92 H CA -0.170 55.897 56.048 0.031 0.000 1.254 92 H CB 1.442 31.215 29.762 0.019 0.000 1.397 92 H HN 0.689 nan 8.280 nan 0.000 0.473 93 A N 7.385 130.096 122.820 -0.181 0.000 2.676 93 A HA 0.276 4.599 4.320 0.005 0.000 0.297 93 A C 0.160 177.627 177.584 -0.195 0.000 1.132 93 A CA -0.443 51.521 52.037 -0.121 0.000 0.972 93 A CB -0.234 18.753 19.000 -0.021 0.000 1.197 93 A HN 0.585 nan 8.150 nan 0.000 0.524 94 I N 1.218 121.511 120.570 -0.462 0.000 2.365 94 I HA 0.553 4.726 4.170 0.005 0.000 0.291 94 I C 0.386 176.419 176.117 -0.141 0.000 1.004 94 I CA -0.080 61.037 61.300 -0.306 0.000 1.311 94 I CB 1.663 39.424 38.000 -0.398 0.000 1.401 94 I HN 0.319 nan 8.210 nan 0.000 0.491 95 A N 6.849 129.672 122.820 0.004 0.000 2.513 95 A HA 0.774 5.096 4.320 0.005 0.000 0.296 95 A C -1.500 176.196 177.584 0.186 0.000 1.052 95 A CA -0.354 51.729 52.037 0.076 0.000 0.714 95 A CB 1.234 20.266 19.000 0.054 0.000 1.279 95 A HN 0.580 nan 8.150 nan 0.000 0.397 96 F N 1.329 121.283 119.950 0.006 0.000 2.672 96 F HA 0.721 5.251 4.527 0.005 0.000 0.311 96 F C -0.832 174.974 175.800 0.011 0.000 1.113 96 F CA 0.387 58.391 58.000 0.007 0.000 0.996 96 F CB 1.665 40.667 39.000 0.005 0.000 1.286 96 F HN 1.364 nan 8.300 nan 0.000 0.441 97 A N 5.226 127.397 122.820 -1.082 0.000 2.459 97 A HA 0.781 5.104 4.320 0.005 0.000 0.296 97 A C -3.132 173.804 177.584 -1.080 0.000 1.039 97 A CA -1.714 49.874 52.037 -0.748 0.000 0.698 97 A CB 1.498 20.305 19.000 -0.321 0.000 1.261 97 A HN 0.419 nan 8.150 nan 0.000 0.405 98 P HA 0.152 nan 4.420 nan 0.000 0.267 98 P C 0.765 177.946 177.300 -0.199 0.000 1.200 98 P CA -0.139 62.796 63.100 -0.275 0.000 0.772 98 P CB 0.547 32.249 31.700 0.003 0.000 0.855 99 R N 1.617 122.054 120.500 -0.104 0.000 2.103 99 R HA -0.231 4.112 4.340 0.005 0.000 0.242 99 R C 1.835 178.114 176.300 -0.035 0.000 1.142 99 R CA 1.562 57.622 56.100 -0.066 0.000 0.960 99 R CB -0.412 29.878 30.300 -0.016 0.000 0.858 99 R HN 0.522 nan 8.270 nan 0.000 0.439 100 E N 1.105 121.300 120.200 -0.009 0.000 2.160 100 E HA -0.081 4.272 4.350 0.005 0.000 0.195 100 E C 0.395 177.003 176.600 0.013 0.000 0.991 100 E CA 1.158 57.563 56.400 0.009 0.000 0.810 100 E CB -0.099 29.614 29.700 0.023 0.000 0.742 100 E HN 0.362 nan 8.360 nan 0.000 0.466 104 G N 3.180 111.999 108.800 0.031 0.000 2.482 104 G HA2 -0.183 3.779 3.960 0.005 0.000 0.214 104 G HA3 -0.183 3.779 3.960 0.005 0.000 0.214 104 G C -0.936 174.001 174.900 0.062 0.000 1.271 104 G CA -0.377 44.747 45.100 0.039 0.000 0.944 104 G HN 0.543 nan 8.290 nan 0.000 0.568 105 R N -0.721 119.817 120.500 0.064 0.000 2.486 105 R HA 0.508 4.851 4.340 0.005 0.000 0.286 105 R C 0.882 177.259 176.300 0.128 0.000 0.999 105 R CA -0.392 55.766 56.100 0.096 0.000 0.993 105 R CB 1.155 31.497 30.300 0.069 0.000 1.084 105 R HN 0.596 nan 8.270 nan 0.000 0.487 106 Y N 2.182 122.525 120.300 0.071 0.000 2.165 106 Y HA -0.223 4.330 4.550 0.005 0.000 0.286 106 Y C 1.786 177.743 175.900 0.094 0.000 1.155 106 Y CA 1.623 59.782 58.100 0.099 0.000 1.164 106 Y CB -0.093 38.434 38.460 0.111 0.000 0.978 106 Y HN 0.646 nan 8.280 nan 0.000 0.513 107 I N 0.582 121.103 120.570 -0.081 0.000 2.700 107 I HA -0.228 3.945 4.170 0.005 0.000 0.261 107 I C 1.121 177.144 176.117 -0.158 0.000 1.219 107 I CA 1.626 62.824 61.300 -0.170 0.000 1.463 107 I CB -0.528 37.453 38.000 -0.030 0.000 1.092 107 I HN 0.191 nan 8.210 nan 0.000 0.452 108 D N -0.001 120.344 120.400 -0.092 0.000 2.340 108 D HA 0.073 4.715 4.640 0.005 0.000 0.217 108 D C 0.417 176.683 176.300 -0.057 0.000 1.081 108 D CA 0.202 54.165 54.000 -0.061 0.000 0.842 108 D CB -0.114 40.676 40.800 -0.017 0.000 0.934 108 D HN 0.254 nan 8.370 nan 0.000 0.511 109 T N 1.855 116.355 114.554 -0.089 0.000 2.867 109 T HA 0.075 4.428 4.350 0.005 0.000 0.297 109 T C 0.892 175.585 174.700 -0.011 0.000 0.989 109 T CA -0.040 62.055 62.100 -0.008 0.000 1.159 109 T CB 0.964 69.873 68.868 0.069 0.000 0.928 109 T HN -0.029 nan 8.240 nan 0.000 0.538 110 R N 1.937 122.456 120.500 0.033 0.000 2.594 110 R HA 0.205 4.548 4.340 0.005 0.000 0.272 110 R C 1.873 178.210 176.300 0.062 0.000 1.074 110 R CA -0.668 55.447 56.100 0.025 0.000 1.105 110 R CB 0.704 31.024 30.300 0.034 0.000 1.008 110 R HN 0.641 nan 8.270 nan 0.000 0.472 111 R N 1.481 121.992 120.500 0.018 0.000 2.094 111 R HA -0.251 4.092 4.340 0.005 0.000 0.239 111 R C 1.564 177.941 176.300 0.128 0.000 1.137 111 R CA 1.866 57.985 56.100 0.032 0.000 0.943 111 R CB 0.058 30.349 30.300 -0.016 0.000 0.850 111 R HN 0.577 nan 8.270 nan 0.000 0.433 112 Q N 0.373 120.234 119.800 0.100 0.000 2.124 112 Q HA -0.151 4.192 4.340 0.005 0.000 0.202 112 Q C 1.721 177.813 176.000 0.153 0.000 0.977 112 Q CA 1.443 57.315 55.803 0.115 0.000 0.850 112 Q CB -0.242 28.544 28.738 0.081 0.000 0.901 112 Q HN 0.492 nan 8.270 nan 0.000 0.429 113 D N -0.342 120.148 120.400 0.151 0.000 2.097 113 D HA -0.150 4.493 4.640 0.005 0.000 0.197 113 D C 1.598 178.016 176.300 0.196 0.000 0.984 113 D CA 0.645 54.735 54.000 0.150 0.000 0.826 113 D CB -0.446 40.422 40.800 0.113 0.000 0.973 113 D HN 0.305 nan 8.370 nan 0.000 0.460 114 W N 1.580 122.904 121.300 0.040 0.000 2.333 114 W HA -0.150 4.513 4.660 0.005 0.000 0.316 114 W C 2.169 178.731 176.519 0.072 0.000 1.215 114 W CA 1.264 58.644 57.345 0.058 0.000 1.278 114 W CB -0.370 29.110 29.460 0.033 0.000 1.154 114 W HN -0.092 nan 8.180 nan 0.000 0.486 115 L N -0.116 121.384 121.223 0.462 0.000 2.083 115 L HA -0.219 4.123 4.340 0.005 0.000 0.209 115 L C 2.412 179.360 176.870 0.130 0.000 1.083 115 L CA 0.941 55.965 54.840 0.306 0.000 0.752 115 L CB -1.151 41.071 42.059 0.270 0.000 0.899 115 L HN 0.114 nan 8.230 nan 0.000 0.433 116 L N 0.120 121.427 121.223 0.141 0.000 2.056 116 L HA -0.120 4.223 4.340 0.005 0.000 0.207 116 L C 2.638 179.594 176.870 0.144 0.000 1.078 116 L CA 1.944 56.874 54.840 0.150 0.000 0.749 116 L CB -0.713 41.466 42.059 0.201 0.000 0.901 116 L HN 0.141 nan 8.230 nan 0.000 0.433 117 A N -0.590 122.267 122.820 0.062 0.000 1.883 117 A HA -0.168 4.155 4.320 0.005 0.000 0.217 117 A C 2.175 179.726 177.584 -0.054 0.000 1.186 117 A CA 1.844 53.875 52.037 -0.011 0.000 0.624 117 A CB -0.851 18.072 19.000 -0.129 0.000 0.822 117 A HN 0.411 nan 8.150 nan 0.000 0.444 118 L N -0.333 120.781 121.223 -0.182 0.000 2.046 118 L HA -0.168 4.175 4.340 0.005 0.000 0.208 118 L C 2.510 179.384 176.870 0.007 0.000 1.077 118 L CA 2.293 57.022 54.840 -0.185 0.000 0.747 118 L CB -1.309 40.525 42.059 -0.375 0.000 0.896 118 L HN 0.693 nan 8.230 nan 0.000 0.432 119 E N -0.237 119.999 120.200 0.061 0.000 2.031 119 E HA -0.185 4.168 4.350 0.005 0.000 0.193 119 E C 2.201 178.918 176.600 0.195 0.000 0.994 119 E CA 1.675 58.166 56.400 0.152 0.000 0.800 119 E CB 0.195 29.963 29.700 0.113 0.000 0.752 119 E HN 0.221 nan 8.360 nan 0.000 0.447 120 V N 0.462 120.473 119.914 0.162 0.000 2.379 120 V HA -0.177 3.946 4.120 0.005 0.000 0.245 120 V C 2.335 178.525 176.094 0.161 0.000 1.044 120 V CA 1.905 64.302 62.300 0.163 0.000 1.036 120 V CB -0.217 31.723 31.823 0.195 0.000 0.664 120 V HN 0.235 nan 8.190 nan 0.000 0.453 121 S N -0.422 115.361 115.700 0.138 0.000 2.446 121 S HA 0.145 4.617 4.470 0.005 0.000 0.225 121 S C 1.834 176.510 174.600 0.127 0.000 1.016 121 S CA 1.113 59.385 58.200 0.120 0.000 0.943 121 S CB 0.128 63.362 63.200 0.057 0.000 0.786 121 S HN 0.632 nan 8.310 nan 0.000 0.508 122 A N -0.178 122.692 122.820 0.084 0.000 1.995 122 A HA 0.310 4.633 4.320 0.005 0.000 0.200 122 A C 1.698 179.304 177.584 0.037 0.000 1.566 122 A CA 0.033 52.093 52.037 0.039 0.000 0.895 122 A CB -0.983 18.020 19.000 0.005 0.000 1.046 122 A HN 0.377 nan 8.150 nan 0.000 0.523 123 Y N 2.711 123.010 120.300 -0.002 0.000 2.256 123 Y HA -0.238 4.315 4.550 0.005 0.000 0.288 123 Y C 2.703 178.612 175.900 0.016 0.000 1.155 123 Y CA 1.802 59.903 58.100 0.000 0.000 1.203 123 Y CB -0.290 38.177 38.460 0.012 0.000 0.980 123 Y HN 0.411 nan 8.280 nan 0.000 0.530 124 S N -0.376 115.290 115.700 -0.057 0.000 2.400 124 S HA -0.235 4.238 4.470 0.005 0.000 0.232 124 S C 1.979 176.496 174.600 -0.139 0.000 1.025 124 S CA 1.343 59.516 58.200 -0.044 0.000 0.993 124 S CB -1.081 62.242 63.200 0.206 0.000 0.808 124 S HN 0.459 nan 8.310 nan 0.000 0.478 125 L N 1.820 122.865 121.223 -0.297 0.000 2.046 125 L HA 0.040 4.382 4.340 0.005 0.000 0.208 125 L C 2.468 179.137 176.870 -0.335 0.000 1.077 125 L CA 1.416 55.939 54.840 -0.529 0.000 0.747 125 L CB -0.733 40.948 42.059 -0.629 0.000 0.896 125 L HN 0.240 nan 8.230 nan 0.000 0.432 126 V N 0.026 119.712 119.914 -0.379 0.000 2.295 126 V HA -0.271 3.852 4.120 0.005 0.000 0.246 126 V C 2.803 178.656 176.094 -0.402 0.000 1.049 126 V CA 1.618 63.703 62.300 -0.358 0.000 1.024 126 V CB -1.475 30.126 31.823 -0.370 0.000 0.648 126 V HN 0.589 nan 8.190 nan 0.000 0.447 127 A N 0.658 123.108 122.820 -0.616 0.000 1.908 127 A HA -0.174 4.149 4.320 0.005 0.000 0.218 127 A C 2.383 179.830 177.584 -0.228 0.000 1.181 127 A CA 2.484 54.287 52.037 -0.390 0.000 0.627 127 A CB -0.791 18.002 19.000 -0.345 0.000 0.818 127 A HN 0.667 nan 8.150 nan 0.000 0.445 128 V N -2.876 116.948 119.914 -0.151 0.000 2.591 128 V HA 0.129 4.251 4.120 0.005 0.000 0.249 128 V C 2.470 178.437 176.094 -0.212 0.000 1.053 128 V CA 1.483 63.744 62.300 -0.066 0.000 1.068 128 V CB -1.251 30.701 31.823 0.215 0.000 0.689 128 V HN 0.495 nan 8.190 nan 0.000 0.462 129 A N 0.680 123.394 122.820 -0.177 0.000 1.898 129 A HA -0.148 4.175 4.320 0.005 0.000 0.216 129 A C 2.508 179.965 177.584 -0.213 0.000 1.181 129 A CA 1.905 53.846 52.037 -0.159 0.000 0.620 129 A CB -0.673 18.250 19.000 -0.129 0.000 0.819 129 A HN 0.531 nan 8.150 nan 0.000 0.442 130 R N -0.384 119.981 120.500 -0.225 0.000 2.081 130 R HA -0.108 4.234 4.340 0.005 0.000 0.235 130 R C 2.310 178.429 176.300 -0.302 0.000 1.131 130 R CA 1.614 57.590 56.100 -0.207 0.000 0.960 130 R CB -0.197 30.008 30.300 -0.157 0.000 0.856 130 R HN 0.524 nan 8.270 nan 0.000 0.436 131 R N -0.618 119.580 120.500 -0.503 0.000 2.148 131 R HA 0.013 4.355 4.340 0.005 0.000 0.223 131 R C 2.067 177.831 176.300 -0.893 0.000 1.088 131 R CA 0.975 56.616 56.100 -0.766 0.000 0.985 131 R CB -0.020 29.593 30.300 -1.146 0.000 0.880 131 R HN 0.205 nan 8.270 nan 0.000 0.451 132 A N 0.978 123.339 122.820 -0.764 0.000 2.021 132 A HA -0.114 4.209 4.320 0.005 0.000 0.216 132 A C 1.942 179.444 177.584 -0.137 0.000 1.163 132 A CA 0.663 52.522 52.037 -0.298 0.000 0.676 132 A CB -0.182 18.796 19.000 -0.037 0.000 0.818 132 A HN 0.347 nan 8.150 nan 0.000 0.453 133 E N 0.572 120.674 120.200 -0.163 0.000 2.048 133 E HA -0.208 4.144 4.350 0.005 0.000 0.202 133 E C -0.590 175.965 176.600 -0.075 0.000 1.021 133 E CA 1.978 58.317 56.400 -0.102 0.000 0.825 133 E CB -0.642 28.994 29.700 -0.107 0.000 0.756 133 E HN 0.509 nan 8.360 nan 0.000 0.454 134 P HA -0.116 nan 4.420 nan 0.000 0.223 134 P C 1.316 178.599 177.300 -0.027 0.000 1.151 134 P CA 1.057 64.126 63.100 -0.052 0.000 0.787 134 P CB -0.002 31.665 31.700 -0.055 0.000 0.788 135 L N -1.377 119.838 121.223 -0.013 0.000 2.307 135 L HA 0.112 4.455 4.340 0.005 0.000 0.211 135 L C 1.389 178.267 176.870 0.013 0.000 1.099 135 L CA 0.011 54.865 54.840 0.024 0.000 0.816 135 L CB -0.472 41.640 42.059 0.090 0.000 0.952 135 L HN -0.099 nan 8.230 nan 0.000 0.455 136 L N 1.441 122.662 121.223 -0.003 0.000 2.462 136 L HA 0.094 4.437 4.340 0.005 0.000 0.272 136 L C 0.478 177.327 176.870 -0.036 0.000 1.166 136 L CA 0.149 54.978 54.840 -0.019 0.000 0.880 136 L CB 0.322 42.372 42.059 -0.015 0.000 1.142 136 L HN 0.174 nan 8.230 nan 0.000 0.473 137 R N 2.085 122.552 120.500 -0.055 0.000 2.546 137 R HA 0.228 4.571 4.340 0.005 0.000 0.266 137 R C -0.139 176.130 176.300 -0.052 0.000 1.086 137 R CA -0.869 55.197 56.100 -0.056 0.000 1.160 137 R CB 0.527 30.782 30.300 -0.075 0.000 1.138 137 R HN 0.594 nan 8.270 nan 0.000 0.567 138 E N 0.133 120.308 120.200 -0.042 0.000 2.452 138 E HA 0.104 4.457 4.350 0.005 0.000 0.261 138 E C 0.369 176.950 176.600 -0.031 0.000 0.987 138 E CA 0.309 56.689 56.400 -0.033 0.000 0.926 138 E CB 0.319 30.002 29.700 -0.028 0.000 0.934 138 E HN 0.778 nan 8.360 nan 0.000 0.452 139 G N 2.194 110.984 108.800 -0.016 0.000 2.176 139 G HA2 -0.258 3.704 3.960 0.005 0.000 0.253 139 G HA3 -0.258 3.704 3.960 0.005 0.000 0.253 139 G C 0.549 175.469 174.900 0.034 0.000 0.979 139 G CA -0.151 44.952 45.100 0.005 0.000 0.641 139 G HN 0.971 nan 8.290 nan 0.000 0.530 140 G N -0.333 108.467 108.800 -0.000 0.000 2.634 140 G HA2 0.695 4.658 3.960 0.005 0.000 0.255 140 G HA3 0.695 4.658 3.960 0.005 0.000 0.255 140 G C 0.416 175.367 174.900 0.085 0.000 1.205 140 G CA 0.329 45.438 45.100 0.014 0.000 0.884 140 G HN 1.545 nan 8.290 nan 0.000 0.549 141 G N -1.329 107.564 108.800 0.154 0.000 2.646 141 G HA2 0.520 4.483 3.960 0.005 0.000 0.291 141 G HA3 0.520 4.483 3.960 0.005 0.000 0.291 141 G C -1.451 173.524 174.900 0.124 0.000 1.445 141 G CA -0.799 44.372 45.100 0.119 0.000 0.814 141 G HN 0.656 nan 8.290 nan 0.000 0.495 142 I N 0.422 121.032 120.570 0.066 0.000 2.545 142 I HA 0.622 4.795 4.170 0.005 0.000 0.292 142 I C -0.698 175.441 176.117 0.036 0.000 1.040 142 I CA -1.267 60.070 61.300 0.061 0.000 1.068 142 I CB 2.179 40.198 38.000 0.031 0.000 1.251 142 I HN 0.363 nan 8.210 nan 0.000 0.424 143 V N 5.169 125.112 119.914 0.048 0.000 2.709 143 V HA 0.673 4.796 4.120 0.005 0.000 0.308 143 V C -0.638 175.493 176.094 0.061 0.000 1.062 143 V CA 0.050 62.367 62.300 0.029 0.000 0.901 143 V CB 2.334 34.162 31.823 0.008 0.000 1.003 143 V HN 0.868 nan 8.190 nan 0.000 0.425 144 T N 5.750 120.331 114.554 0.046 0.000 2.907 144 T HA 0.721 5.074 4.350 0.005 0.000 0.290 144 T C -1.143 173.580 174.700 0.039 0.000 1.066 144 T CA -0.545 61.610 62.100 0.093 0.000 1.012 144 T CB 1.493 70.411 68.868 0.082 0.000 1.184 144 T HN 0.619 nan 8.240 nan 0.000 0.522 145 L N 1.721 122.969 121.223 0.041 0.000 2.334 145 L HA 0.789 5.132 4.340 0.005 0.000 0.273 145 L C 0.294 177.095 176.870 -0.115 0.000 1.013 145 L CA -0.598 54.228 54.840 -0.023 0.000 0.816 145 L CB 2.134 44.194 42.059 0.002 0.000 1.278 145 L HN 0.741 nan 8.230 nan 0.000 0.431 146 T N 0.038 114.482 114.554 -0.183 0.000 2.665 146 T HA 0.683 5.036 4.350 0.005 0.000 0.303 146 T C -2.006 172.526 174.700 -0.279 0.000 1.334 146 T CA -0.382 61.498 62.100 -0.366 0.000 1.011 146 T CB 1.350 70.071 68.868 -0.244 0.000 1.573 146 T HN 0.451 nan 8.240 nan 0.000 0.492 147 Y N -1.121 119.183 120.300 0.006 0.000 2.689 147 Y HA 0.575 5.128 4.550 0.005 0.000 0.333 147 Y C 0.491 176.450 175.900 0.098 0.000 1.208 147 Y CA -1.532 56.593 58.100 0.041 0.000 1.055 147 Y CB -0.270 38.260 38.460 0.116 0.000 1.304 147 Y HN 0.568 nan 8.280 nan 0.000 0.455 148 Y N 1.816 122.279 120.300 0.273 0.000 2.173 148 Y HA -0.289 4.264 4.550 0.005 0.000 0.282 148 Y C 2.342 178.321 175.900 0.132 0.000 1.192 148 Y CA 2.558 60.815 58.100 0.262 0.000 1.176 148 Y CB -0.875 37.763 38.460 0.296 0.000 0.969 148 Y HN 0.879 nan 8.280 nan 0.000 0.519 149 A N -0.674 122.153 122.820 0.012 0.000 2.084 149 A HA -0.241 4.082 4.320 0.005 0.000 0.221 149 A C 2.464 180.017 177.584 -0.052 0.000 1.161 149 A CA 2.091 54.021 52.037 -0.180 0.000 0.653 149 A CB -1.173 17.589 19.000 -0.397 0.000 0.802 149 A HN 0.619 nan 8.150 nan 0.000 0.457 150 S N -0.464 115.269 115.700 0.054 0.000 2.402 150 S HA -0.151 4.322 4.470 0.005 0.000 0.229 150 S C 1.556 176.150 174.600 -0.011 0.000 1.021 150 S CA 1.391 59.605 58.200 0.023 0.000 0.974 150 S CB -0.265 62.953 63.200 0.031 0.000 0.800 150 S HN 0.728 nan 8.310 nan 0.000 0.484 151 E N 0.160 120.342 120.200 -0.031 0.000 2.290 151 E HA 0.211 4.564 4.350 0.005 0.000 0.197 151 E C -0.044 176.457 176.600 -0.165 0.000 0.948 151 E CA 0.309 56.682 56.400 -0.045 0.000 0.895 151 E CB 0.332 30.075 29.700 0.072 0.000 0.865 151 E HN 0.254 nan 8.360 nan 0.000 0.486 152 K N 1.086 121.260 120.400 -0.376 0.000 2.340 152 K HA 0.386 4.709 4.320 0.005 0.000 0.244 152 K C -0.585 175.837 176.600 -0.296 0.000 0.973 152 K CA -0.909 55.145 56.287 -0.388 0.000 0.828 152 K CB 2.534 34.629 32.500 -0.676 0.000 1.226 152 K HN -0.181 nan 8.250 nan 0.000 0.437 153 V N 2.163 121.972 119.914 -0.175 0.000 2.439 153 V HA 0.120 4.243 4.120 0.005 0.000 0.271 153 V C -0.090 175.948 176.094 -0.095 0.000 1.040 153 V CA -0.481 61.753 62.300 -0.111 0.000 1.002 153 V CB 0.827 32.621 31.823 -0.049 0.000 1.000 153 V HN 0.325 nan 8.190 nan 0.000 0.477 154 V N 8.479 128.331 119.914 -0.103 0.000 2.350 154 V HA 0.346 4.468 4.120 0.005 0.000 0.285 154 V C -1.939 174.203 176.094 0.079 0.000 1.014 154 V CA -1.776 60.486 62.300 -0.062 0.000 0.831 154 V CB 1.798 33.440 31.823 -0.302 0.000 1.000 154 V HN 0.753 nan 8.190 nan 0.000 0.433 155 P HA 0.069 nan 4.420 nan 0.000 0.264 155 P C 0.124 177.532 177.300 0.181 0.000 1.183 155 P CA 0.213 63.386 63.100 0.121 0.000 0.763 155 P CB 0.432 32.184 31.700 0.086 0.000 0.807 156 K N 0.201 120.688 120.400 0.146 0.000 3.512 156 K HA -0.218 4.105 4.320 0.005 0.000 0.309 156 K C 0.445 177.087 176.600 0.069 0.000 1.350 156 K CA 0.876 57.221 56.287 0.097 0.000 0.960 156 K CB -2.057 30.471 32.500 0.046 0.000 1.290 156 K HN 0.405 nan 8.250 nan 0.000 0.454 157 Y N 0.776 121.078 120.300 0.005 0.000 2.503 157 Y HA 0.011 4.564 4.550 0.005 0.000 0.278 157 Y C 1.483 177.395 175.900 0.019 0.000 1.111 157 Y CA 0.542 58.638 58.100 -0.005 0.000 1.270 157 Y CB 0.188 38.631 38.460 -0.029 0.000 1.063 157 Y HN 0.147 nan 8.280 nan 0.000 0.548 158 N N -0.450 118.351 118.700 0.168 0.000 1.099 158 N HA -0.318 4.425 4.740 0.005 0.000 0.125 158 N C 0.442 175.997 175.510 0.076 0.000 0.649 158 N CA 1.199 54.342 53.050 0.155 0.000 0.865 158 N CB -1.430 37.198 38.487 0.235 0.000 1.240 158 N HN 0.137 nan 8.380 nan 0.000 0.580 162 I N 1.591 122.114 120.570 -0.079 0.000 2.252 162 I HA -0.120 4.053 4.170 0.005 0.000 0.245 162 I C 2.918 178.984 176.117 -0.084 0.000 1.102 162 I CA 1.944 63.196 61.300 -0.081 0.000 1.385 162 I CB -1.729 36.235 38.000 -0.061 0.000 1.064 162 I HN 0.427 nan 8.210 nan 0.000 0.414 163 A N 0.822 123.572 122.820 -0.117 0.000 1.933 163 A HA -0.185 4.138 4.320 0.005 0.000 0.218 163 A C 2.247 179.788 177.584 -0.072 0.000 1.175 163 A CA 1.423 53.388 52.037 -0.120 0.000 0.628 163 A CB -0.365 18.570 19.000 -0.110 0.000 0.814 163 A HN 0.223 nan 8.150 nan 0.000 0.444 164 K N -0.071 120.289 120.400 -0.066 0.000 2.148 164 K HA 0.045 4.368 4.320 0.005 0.000 0.204 164 K C 2.177 178.743 176.600 -0.057 0.000 1.050 164 K CA 1.194 57.421 56.287 -0.100 0.000 0.942 164 K CB -0.771 31.619 32.500 -0.183 0.000 0.724 164 K HN 0.460 nan 8.250 nan 0.000 0.446 165 A N 1.374 124.176 122.820 -0.030 0.000 1.930 165 A HA -0.054 4.269 4.320 0.005 0.000 0.217 165 A C 2.379 179.962 177.584 -0.001 0.000 1.175 165 A CA 1.921 53.955 52.037 -0.005 0.000 0.627 165 A CB -0.482 18.520 19.000 0.004 0.000 0.815 165 A HN 0.275 nan 8.150 nan 0.000 0.443 166 A N -0.703 122.109 122.820 -0.014 0.000 1.929 166 A HA 0.069 4.392 4.320 0.005 0.000 0.216 166 A C 2.093 179.668 177.584 -0.014 0.000 1.176 166 A CA 1.535 53.566 52.037 -0.009 0.000 0.628 166 A CB -0.513 18.474 19.000 -0.022 0.000 0.816 166 A HN 0.604 nan 8.150 nan 0.000 0.444 167 L N 0.166 121.370 121.223 -0.031 0.000 2.017 167 L HA -0.130 4.213 4.340 0.005 0.000 0.208 167 L C 2.155 179.007 176.870 -0.031 0.000 1.073 167 L CA 2.387 57.202 54.840 -0.043 0.000 0.745 167 L CB -0.638 41.389 42.059 -0.053 0.000 0.894 167 L HN 0.506 nan 8.230 nan 0.000 0.432 168 E N -0.529 119.658 120.200 -0.021 0.000 2.077 168 E HA -0.215 4.138 4.350 0.005 0.000 0.193 168 E C 2.151 178.775 176.600 0.041 0.000 0.989 168 E CA 1.128 57.528 56.400 0.000 0.000 0.800 168 E CB -0.301 29.401 29.700 0.003 0.000 0.746 168 E HN 0.658 nan 8.360 nan 0.000 0.452 169 A N 0.770 123.622 122.820 0.053 0.000 1.930 169 A HA -0.148 4.175 4.320 0.005 0.000 0.217 169 A C 2.302 179.977 177.584 0.152 0.000 1.175 169 A CA 1.411 53.515 52.037 0.111 0.000 0.627 169 A CB -0.313 18.730 19.000 0.071 0.000 0.815 169 A HN 0.103 nan 8.150 nan 0.000 0.443 170 S N -0.416 115.324 115.700 0.066 0.000 2.382 170 S HA -0.121 4.352 4.470 0.005 0.000 0.228 170 S C 1.855 176.504 174.600 0.082 0.000 1.027 170 S CA 1.326 59.562 58.200 0.060 0.000 0.991 170 S CB -0.394 62.797 63.200 -0.014 0.000 0.823 170 S HN 0.343 nan 8.310 nan 0.000 0.469 171 V N 1.996 121.937 119.914 0.045 0.000 2.343 171 V HA -0.190 3.933 4.120 0.005 0.000 0.247 171 V C 2.471 178.604 176.094 0.065 0.000 1.051 171 V CA 1.673 63.990 62.300 0.029 0.000 1.036 171 V CB -0.553 31.273 31.823 0.005 0.000 0.654 171 V HN 0.397 nan 8.190 nan 0.000 0.451 172 R N -1.410 119.148 120.500 0.097 0.000 2.066 172 R HA -0.151 4.192 4.340 0.005 0.000 0.232 172 R C 2.315 178.646 176.300 0.051 0.000 1.131 172 R CA 1.906 58.046 56.100 0.066 0.000 0.955 172 R CB -0.472 29.865 30.300 0.061 0.000 0.851 172 R HN 0.514 nan 8.270 nan 0.000 0.432 173 Y N 0.885 121.217 120.300 0.054 0.000 2.242 173 Y HA -0.134 4.420 4.550 0.006 0.000 0.291 173 Y C 2.207 178.182 175.900 0.125 0.000 1.137 173 Y CA 1.029 59.190 58.100 0.100 0.000 1.181 173 Y CB -0.057 38.443 38.460 0.066 0.000 0.989 173 Y HN -0.007 nan 8.280 nan 0.000 0.527 174 L N -1.256 120.075 121.223 0.180 0.000 2.156 174 L HA -0.163 4.180 4.340 0.005 0.000 0.208 174 L C 2.616 179.512 176.870 0.043 0.000 1.095 174 L CA 0.783 55.674 54.840 0.084 0.000 0.770 174 L CB -0.695 41.380 42.059 0.026 0.000 0.914 174 L HN 0.200 nan 8.230 nan 0.000 0.439 175 A N -0.280 122.570 122.820 0.051 0.000 1.898 175 A HA -0.281 4.041 4.320 0.005 0.000 0.216 175 A C 2.201 179.801 177.584 0.027 0.000 1.181 175 A CA 1.549 53.601 52.037 0.026 0.000 0.620 175 A CB -0.809 18.208 19.000 0.028 0.000 0.819 175 A HN 0.479 nan 8.150 nan 0.000 0.442 176 Y N 1.078 121.338 120.300 -0.066 0.000 2.145 176 Y HA -0.170 4.383 4.550 0.004 0.000 0.286 176 Y C 2.102 177.973 175.900 -0.048 0.000 1.145 176 Y CA 2.204 60.254 58.100 -0.082 0.000 1.148 176 Y CB -0.331 38.033 38.460 -0.160 0.000 0.981 176 Y HN 0.471 nan 8.280 nan 0.000 0.507 177 E N -0.133 119.917 120.200 -0.250 0.000 2.216 177 E HA -0.065 4.288 4.350 0.005 0.000 0.192 177 E C 1.916 178.390 176.600 -0.209 0.000 0.988 177 E CA 1.124 57.336 56.400 -0.314 0.000 0.834 177 E CB -0.017 29.644 29.700 -0.066 0.000 0.772 177 E HN 0.510 nan 8.360 nan 0.000 0.479 178 L N -0.255 120.890 121.223 -0.130 0.000 2.556 178 L HA 0.191 4.534 4.340 0.005 0.000 0.226 178 L C 2.372 179.186 176.870 -0.093 0.000 1.089 178 L CA 0.214 54.996 54.840 -0.097 0.000 0.864 178 L CB -0.079 41.944 42.059 -0.060 0.000 1.067 178 L HN 0.140 nan 8.230 nan 0.000 0.477 179 G N 1.791 110.529 108.800 -0.103 0.000 2.469 179 G HA2 -0.200 3.763 3.960 0.005 0.000 0.219 179 G HA3 -0.200 3.763 3.960 0.005 0.000 0.219 179 G C -0.596 174.253 174.900 -0.084 0.000 1.150 179 G CA 0.750 45.803 45.100 -0.078 0.000 0.763 179 G HN 0.293 nan 8.290 nan 0.000 0.561 180 P HA -0.077 nan 4.420 nan 0.000 0.216 180 P C 1.628 178.885 177.300 -0.071 0.000 1.150 180 P CA 1.097 64.138 63.100 -0.098 0.000 0.843 180 P CB 0.118 31.739 31.700 -0.132 0.000 0.787 181 K N -1.487 118.870 120.400 -0.072 0.000 2.505 181 K HA 0.211 4.534 4.320 0.005 0.000 0.192 181 K C 1.188 177.761 176.600 -0.044 0.000 1.025 181 K CA 0.702 56.956 56.287 -0.055 0.000 1.086 181 K CB -0.768 31.698 32.500 -0.056 0.000 0.840 181 K HN 0.214 nan 8.250 nan 0.000 0.514 182 G N 0.845 109.619 108.800 -0.043 0.000 2.137 182 G HA2 -0.226 3.737 3.960 0.005 0.000 0.237 182 G HA3 -0.226 3.737 3.960 0.005 0.000 0.237 182 G C -0.034 174.851 174.900 -0.026 0.000 1.002 182 G CA 0.137 45.218 45.100 -0.032 0.000 0.702 182 G HN 0.132 nan 8.290 nan 0.000 0.515 183 V N 0.887 120.783 119.914 -0.030 0.000 2.435 183 V HA 0.610 4.733 4.120 0.005 0.000 0.290 183 V C 0.750 176.834 176.094 -0.017 0.000 1.030 183 V CA -0.765 61.524 62.300 -0.018 0.000 0.881 183 V CB 1.523 33.333 31.823 -0.023 0.000 0.983 183 V HN 0.398 nan 8.190 nan 0.000 0.445 184 R N 2.971 123.468 120.500 -0.005 0.000 2.540 184 R HA 0.811 5.154 4.340 0.005 0.000 0.287 184 R C -1.432 174.866 176.300 -0.003 0.000 0.980 184 R CA -0.700 55.394 56.100 -0.010 0.000 0.966 184 R CB 2.111 32.398 30.300 -0.021 0.000 1.106 184 R HN 0.496 nan 8.270 nan 0.000 0.480 185 V N 2.747 122.658 119.914 -0.006 0.000 2.577 185 V HA 0.432 4.554 4.120 0.005 0.000 0.303 185 V C -0.545 175.546 176.094 -0.005 0.000 1.042 185 V CA -0.928 61.370 62.300 -0.004 0.000 0.872 185 V CB 1.720 33.540 31.823 -0.004 0.000 0.998 185 V HN 0.792 nan 8.190 nan 0.000 0.423 186 N N 1.944 120.639 118.700 -0.007 0.000 2.525 186 N HA 0.834 5.577 4.740 0.005 0.000 0.270 186 N C -0.922 174.581 175.510 -0.012 0.000 1.321 186 N CA -0.456 52.590 53.050 -0.007 0.000 0.797 186 N CB 2.781 41.263 38.487 -0.009 0.000 1.529 186 N HN 0.803 nan 8.380 nan 0.000 0.491 187 A N 0.758 123.566 122.820 -0.020 0.000 2.365 187 A HA 0.737 5.059 4.320 0.005 0.000 0.318 187 A C -0.709 176.840 177.584 -0.059 0.000 1.091 187 A CA -0.571 51.442 52.037 -0.040 0.000 0.763 187 A CB 0.784 19.749 19.000 -0.058 0.000 1.248 187 A HN 0.584 nan 8.150 nan 0.000 0.442 188 I N 1.722 122.256 120.570 -0.061 0.000 2.330 188 I HA 0.258 4.431 4.170 0.005 0.000 0.289 188 I C 0.492 176.526 176.117 -0.137 0.000 1.001 188 I CA -0.201 61.056 61.300 -0.072 0.000 1.193 188 I CB 1.915 39.904 38.000 -0.017 0.000 1.345 188 I HN 0.549 nan 8.210 nan 0.000 0.461 189 S N 6.189 121.724 115.700 -0.275 0.000 2.464 189 S HA 0.590 5.063 4.470 0.005 0.000 0.313 189 S C 0.058 174.555 174.600 -0.171 0.000 1.078 189 S CA -0.610 57.365 58.200 -0.376 0.000 1.096 189 S CB 0.065 62.620 63.200 -1.074 0.000 1.032 189 S HN 0.647 nan 8.310 nan 0.000 0.498 190 A N 3.999 126.825 122.820 0.009 0.000 2.340 190 A HA 0.732 5.055 4.320 0.005 0.000 0.268 190 A C 0.916 178.607 177.584 0.180 0.000 1.100 190 A CA -0.228 51.869 52.037 0.101 0.000 0.803 190 A CB 0.260 19.336 19.000 0.127 0.000 1.043 190 A HN 0.869 nan 8.150 nan 0.000 0.488 191 G N 0.641 109.540 108.800 0.164 0.000 2.621 191 G HA2 0.507 4.470 3.960 0.005 0.000 0.271 191 G HA3 0.507 4.470 3.960 0.005 0.000 0.271 191 G C -2.712 172.315 174.900 0.211 0.000 1.236 191 G CA -1.292 43.905 45.100 0.162 0.000 0.958 191 G HN 0.545 nan 8.290 nan 0.000 0.512 192 P HA 0.306 nan 4.420 nan 0.000 0.268 192 P C -0.693 176.925 177.300 0.531 0.000 1.204 192 P CA -0.082 63.280 63.100 0.437 0.000 0.768 192 P CB 1.159 32.988 31.700 0.215 0.000 0.842 193 V N 4.633 124.918 119.914 0.617 0.000 2.733 193 V HA 0.272 4.395 4.120 0.005 0.000 0.306 193 V C 0.179 176.437 176.094 0.273 0.000 1.084 193 V CA -0.897 61.661 62.300 0.431 0.000 0.905 193 V CB 2.352 34.316 31.823 0.235 0.000 1.010 193 V HN 0.388 nan 8.190 nan 0.000 0.424 194 R N 3.332 123.939 120.500 0.178 0.000 2.630 194 R HA 0.203 4.546 4.340 0.005 0.000 0.286 194 R C 0.363 176.598 176.300 -0.109 0.000 1.391 194 R CA 0.078 56.143 56.100 -0.059 0.000 1.027 194 R CB -0.433 29.821 30.300 -0.078 0.000 1.099 194 R HN 0.941 nan 8.270 nan 0.000 0.525 195 T N -3.505 110.911 114.554 -0.230 0.000 2.910 195 T HA 0.268 4.621 4.350 0.005 0.000 0.287 195 T C 1.393 175.972 174.700 -0.202 0.000 1.050 195 T CA -0.944 61.060 62.100 -0.160 0.000 1.011 195 T CB 1.523 70.329 68.868 -0.103 0.000 1.195 195 T HN 0.014 nan 8.240 nan 0.000 0.540 196 V N 1.095 120.931 119.914 -0.130 0.000 2.515 196 V HA -0.041 4.082 4.120 0.005 0.000 0.250 196 V C 3.085 179.103 176.094 -0.127 0.000 1.058 196 V CA 2.215 64.446 62.300 -0.115 0.000 1.064 196 V CB -1.542 30.237 31.823 -0.073 0.000 0.675 196 V HN 1.050 nan 8.190 nan 0.000 0.461 197 A N 0.186 122.936 122.820 -0.116 0.000 1.930 197 A HA -0.070 4.253 4.320 0.005 0.000 0.217 197 A C 2.436 179.900 177.584 -0.201 0.000 1.175 197 A CA 1.828 53.807 52.037 -0.098 0.000 0.627 197 A CB -0.707 18.274 19.000 -0.032 0.000 0.815 197 A HN 0.558 nan 8.150 nan 0.000 0.443 198 A N 0.009 122.601 122.820 -0.379 0.000 1.978 198 A HA -0.185 4.138 4.320 0.005 0.000 0.220 198 A C 2.161 179.420 177.584 -0.541 0.000 1.170 198 A CA 1.530 53.124 52.037 -0.739 0.000 0.636 198 A CB -0.475 17.516 19.000 -1.681 0.000 0.810 198 A HN 0.573 nan 8.150 nan 0.000 0.448 199 R N -0.643 119.646 120.500 -0.353 0.000 2.152 199 R HA -0.066 4.277 4.340 0.005 0.000 0.232 199 R C 2.095 178.310 176.300 -0.143 0.000 1.117 199 R CA 1.251 57.232 56.100 -0.199 0.000 0.981 199 R CB -0.285 29.932 30.300 -0.138 0.000 0.870 199 R HN 0.467 nan 8.270 nan 0.000 0.451 200 S N 0.210 115.820 115.700 -0.150 0.000 2.603 200 S HA 0.157 4.629 4.470 0.005 0.000 0.220 200 S C 0.452 174.957 174.600 -0.158 0.000 0.967 200 S CA -0.071 58.055 58.200 -0.122 0.000 0.920 200 S CB 0.183 63.326 63.200 -0.095 0.000 0.773 200 S HN 0.104 nan 8.310 nan 0.000 0.529 201 I N 2.239 122.689 120.570 -0.199 0.000 2.390 201 I HA 0.309 4.482 4.170 0.005 0.000 0.283 201 I C -1.963 174.039 176.117 -0.192 0.000 1.016 201 I CA -2.237 58.896 61.300 -0.279 0.000 1.151 201 I CB 2.021 39.731 38.000 -0.483 0.000 1.293 201 I HN -0.037 nan 8.210 nan 0.000 0.458 202 P HA -0.140 nan 4.420 nan 0.000 0.217 202 P C 1.362 178.635 177.300 -0.046 0.000 1.148 202 P CA 0.902 63.962 63.100 -0.068 0.000 0.828 202 P CB 0.274 31.946 31.700 -0.047 0.000 0.783 203 G N -2.382 106.349 108.800 -0.115 0.000 3.383 203 G HA2 -0.058 3.905 3.960 0.005 0.000 0.251 203 G HA3 -0.058 3.905 3.960 0.005 0.000 0.251 203 G C 0.725 175.663 174.900 0.063 0.000 1.203 203 G CA -0.299 44.801 45.100 0.000 0.000 0.852 203 G HN 0.154 nan 8.290 nan 0.000 0.531 204 F N 0.682 120.544 119.950 -0.147 0.000 2.104 204 F HA 0.036 4.566 4.527 0.004 0.000 0.288 204 F C 2.617 178.435 175.800 0.030 0.000 1.107 204 F CA 1.757 59.719 58.000 -0.063 0.000 1.208 204 F CB -0.500 38.418 39.000 -0.137 0.000 1.033 204 F HN 0.108 nan 8.300 nan 0.000 0.478 205 T N 0.538 115.012 114.554 -0.134 0.000 2.685 205 T HA -0.256 4.097 4.350 0.005 0.000 0.268 205 T C 1.165 175.770 174.700 -0.158 0.000 1.034 205 T CA 1.333 63.316 62.100 -0.196 0.000 1.149 205 T CB -0.476 68.389 68.868 -0.004 0.000 0.860 205 T HN 0.117 nan 8.240 nan 0.000 0.449 209 D N 0.899 121.216 120.400 -0.137 0.000 2.103 209 D HA -0.091 4.552 4.640 0.005 0.000 0.199 209 D C 1.898 178.109 176.300 -0.149 0.000 0.978 209 D CA 1.577 55.505 54.000 -0.121 0.000 0.829 209 D CB -0.179 40.598 40.800 -0.038 0.000 0.981 209 D HN 0.207 nan 8.370 nan 0.000 0.464 210 R N 1.410 121.826 120.500 -0.141 0.000 2.094 210 R HA -0.144 4.199 4.340 0.005 0.000 0.239 210 R C 2.176 178.396 176.300 -0.134 0.000 1.137 210 R CA 1.364 57.402 56.100 -0.103 0.000 0.943 210 R CB -0.912 29.331 30.300 -0.094 0.000 0.850 210 R HN 0.009 nan 8.270 nan 0.000 0.433 211 V N 1.026 120.749 119.914 -0.319 0.000 2.252 211 V HA -0.305 3.817 4.120 0.005 0.000 0.249 211 V C 2.434 178.442 176.094 -0.143 0.000 1.056 211 V CA 2.275 64.397 62.300 -0.298 0.000 1.022 211 V CB -1.225 30.347 31.823 -0.417 0.000 0.641 211 V HN 0.622 nan 8.190 nan 0.000 0.445 212 A N -0.863 121.819 122.820 -0.230 0.000 1.948 212 A HA -0.312 4.011 4.320 0.005 0.000 0.220 212 A C 2.137 179.670 177.584 -0.086 0.000 1.177 212 A CA 2.228 54.160 52.037 -0.176 0.000 0.636 212 A CB -0.459 18.398 19.000 -0.238 0.000 0.815 212 A HN 0.714 nan 8.150 nan 0.000 0.449 213 Q N -1.877 117.883 119.800 -0.066 0.000 2.354 213 Q HA 0.014 4.357 4.340 0.005 0.000 0.203 213 Q C 1.461 177.465 176.000 0.007 0.000 0.933 213 Q CA 1.372 57.159 55.803 -0.026 0.000 0.901 213 Q CB 0.186 28.911 28.738 -0.022 0.000 1.007 213 Q HN 0.622 nan 8.270 nan 0.000 0.495 214 T N 0.108 114.688 114.554 0.044 0.000 3.000 214 T HA 0.248 4.601 4.350 0.005 0.000 0.248 214 T C 0.612 175.368 174.700 0.093 0.000 1.034 214 T CA 0.208 62.361 62.100 0.089 0.000 1.060 214 T CB 0.318 69.297 68.868 0.185 0.000 0.983 214 T HN 0.223 nan 8.240 nan 0.000 0.482 215 A N 2.460 125.362 122.820 0.136 0.000 2.483 215 A HA 0.326 4.649 4.320 0.005 0.000 0.238 215 A C -1.218 176.380 177.584 0.024 0.000 1.070 215 A CA -0.941 51.160 52.037 0.106 0.000 0.770 215 A CB 0.008 19.076 19.000 0.114 0.000 1.008 215 A HN 0.090 nan 8.150 nan 0.000 0.497 216 P HA -0.174 nan 4.420 nan 0.000 0.216 216 P C 1.036 178.330 177.300 -0.010 0.000 1.154 216 P CA 1.245 64.333 63.100 -0.019 0.000 0.865 216 P CB 0.015 31.696 31.700 -0.032 0.000 0.789 217 L N -2.035 119.187 121.223 -0.001 0.000 2.554 217 L HA 0.086 4.429 4.340 0.005 0.000 0.226 217 L C 0.374 177.239 176.870 -0.009 0.000 1.137 217 L CA 0.127 54.965 54.840 -0.004 0.000 0.863 217 L CB -0.482 41.578 42.059 0.002 0.000 0.985 217 L HN -0.030 nan 8.230 nan 0.000 0.451 218 R N 1.522 122.016 120.500 -0.009 0.000 3.416 218 R HA -0.185 4.158 4.340 0.005 0.000 0.263 218 R C -0.168 176.110 176.300 -0.035 0.000 1.053 218 R CA 0.783 56.872 56.100 -0.019 0.000 0.705 218 R CB -2.051 28.239 30.300 -0.016 0.000 1.124 218 R HN 0.710 nan 8.270 nan 0.000 0.444 219 R N -1.946 118.526 120.500 -0.047 0.000 2.728 219 R HA 0.389 4.732 4.340 0.005 0.000 0.274 219 R C -1.111 175.131 176.300 -0.096 0.000 1.032 219 R CA -1.034 55.023 56.100 -0.072 0.000 0.866 219 R CB 0.885 31.162 30.300 -0.039 0.000 1.263 219 R HN -0.099 nan 8.270 nan 0.000 0.475 220 N N 0.648 119.260 118.700 -0.147 0.000 2.463 220 N HA 0.378 5.121 4.740 0.005 0.000 0.270 220 N C 0.175 175.671 175.510 -0.024 0.000 1.205 220 N CA -0.398 52.563 53.050 -0.149 0.000 0.974 220 N CB 1.051 39.344 38.487 -0.323 0.000 1.197 220 N HN 0.530 nan 8.380 nan 0.000 0.504 221 I N -1.967 118.619 120.570 0.028 0.000 3.156 221 I HA 0.427 4.599 4.170 0.005 0.000 0.306 221 I C 0.866 177.039 176.117 0.094 0.000 1.048 221 I CA -0.604 60.733 61.300 0.061 0.000 1.207 221 I CB 0.795 38.841 38.000 0.077 0.000 1.456 221 I HN 0.400 nan 8.210 nan 0.000 0.616 222 T N -0.707 113.900 114.554 0.088 0.000 2.942 222 T HA 0.310 4.663 4.350 0.005 0.000 0.289 222 T C 0.560 175.319 174.700 0.098 0.000 1.044 222 T CA -0.371 61.788 62.100 0.099 0.000 1.023 222 T CB 1.701 70.616 68.868 0.078 0.000 1.123 222 T HN 0.867 nan 8.240 nan 0.000 0.512 223 Q N 0.327 120.188 119.800 0.102 0.000 2.224 223 Q HA -0.134 4.209 4.340 0.005 0.000 0.203 223 Q C 1.308 177.359 176.000 0.084 0.000 0.970 223 Q CA 1.506 57.369 55.803 0.099 0.000 0.865 223 Q CB -0.402 28.400 28.738 0.108 0.000 0.922 223 Q HN 0.733 nan 8.270 nan 0.000 0.445 224 E N 1.693 121.939 120.200 0.076 0.000 2.110 224 E HA -0.160 4.193 4.350 0.005 0.000 0.193 224 E C 1.696 178.325 176.600 0.048 0.000 0.988 224 E CA 1.547 57.983 56.400 0.060 0.000 0.804 224 E CB -0.013 29.719 29.700 0.053 0.000 0.745 224 E HN 0.553 nan 8.360 nan 0.000 0.458 225 E N -0.129 120.101 120.200 0.051 0.000 2.150 225 E HA -0.117 4.236 4.350 0.005 0.000 0.193 225 E C 1.938 178.566 176.600 0.047 0.000 0.985 225 E CA 0.970 57.396 56.400 0.043 0.000 0.814 225 E CB 0.088 29.815 29.700 0.045 0.000 0.752 225 E HN 0.090 nan 8.360 nan 0.000 0.466 226 V N 0.635 120.584 119.914 0.058 0.000 2.453 226 V HA -0.124 3.999 4.120 0.005 0.000 0.247 226 V C 2.315 178.437 176.094 0.046 0.000 1.048 226 V CA 1.810 64.144 62.300 0.057 0.000 1.049 226 V CB -0.701 31.164 31.823 0.069 0.000 0.672 226 V HN 0.381 nan 8.190 nan 0.000 0.457 227 G N -0.023 108.803 108.800 0.043 0.000 2.418 227 G HA2 -0.286 3.677 3.960 0.005 0.000 0.217 227 G HA3 -0.286 3.677 3.960 0.005 0.000 0.217 227 G C 1.402 176.314 174.900 0.021 0.000 1.158 227 G CA 1.165 46.280 45.100 0.025 0.000 0.771 227 G HN 0.600 nan 8.290 nan 0.000 0.545 228 N N -0.290 118.428 118.700 0.030 0.000 2.142 228 N HA -0.079 4.664 4.740 0.005 0.000 0.186 228 N C 2.033 177.584 175.510 0.069 0.000 1.023 228 N CA 0.761 53.833 53.050 0.035 0.000 0.852 228 N CB -0.127 38.373 38.487 0.022 0.000 0.998 228 N HN 0.222 nan 8.380 nan 0.000 0.424 229 L N 1.026 122.290 121.223 0.069 0.000 2.046 229 L HA 0.022 4.365 4.340 0.005 0.000 0.208 229 L C 2.093 179.039 176.870 0.126 0.000 1.077 229 L CA 1.591 56.502 54.840 0.118 0.000 0.747 229 L CB -1.087 41.022 42.059 0.084 0.000 0.896 229 L HN 0.101 nan 8.230 nan 0.000 0.432 230 G N -0.354 108.479 108.800 0.054 0.000 2.421 230 G HA2 -0.289 3.674 3.960 0.005 0.000 0.216 230 G HA3 -0.289 3.674 3.960 0.005 0.000 0.216 230 G C 1.577 176.451 174.900 -0.043 0.000 1.171 230 G CA 0.957 46.060 45.100 0.005 0.000 0.775 230 G HN 0.433 nan 8.290 nan 0.000 0.543 231 L N -0.148 121.059 121.223 -0.026 0.000 2.012 231 L HA 0.036 4.379 4.340 0.005 0.000 0.210 231 L C 2.455 179.296 176.870 -0.047 0.000 1.073 231 L CA 1.922 56.719 54.840 -0.071 0.000 0.748 231 L CB -0.819 41.227 42.059 -0.023 0.000 0.891 231 L HN 0.219 nan 8.230 nan 0.000 0.431 232 F N -0.070 119.832 119.950 -0.082 0.000 2.069 232 F HA -0.240 4.288 4.527 0.001 0.000 0.298 232 F C 2.087 177.847 175.800 -0.067 0.000 1.113 232 F CA 2.049 60.012 58.000 -0.061 0.000 1.214 232 F CB -0.584 38.396 39.000 -0.034 0.000 0.978 232 F HN 0.079 nan 8.300 nan 0.000 0.474 233 L N -0.191 120.878 121.223 -0.257 0.000 2.083 233 L HA -0.236 4.107 4.340 0.005 0.000 0.209 233 L C 2.447 179.130 176.870 -0.312 0.000 1.083 233 L CA 1.181 55.814 54.840 -0.344 0.000 0.752 233 L CB -0.697 41.301 42.059 -0.100 0.000 0.899 233 L HN 0.264 nan 8.230 nan 0.000 0.433 234 L N -0.905 120.139 121.223 -0.298 0.000 2.240 234 L HA -0.015 4.328 4.340 0.005 0.000 0.211 234 L C 1.743 178.384 176.870 -0.382 0.000 1.106 234 L CA -0.014 54.592 54.840 -0.391 0.000 0.793 234 L CB -0.314 41.334 42.059 -0.686 0.000 0.927 234 L HN 0.305 nan 8.230 nan 0.000 0.446 235 S N -0.358 115.145 115.700 -0.328 0.000 2.608 235 S HA 0.145 4.617 4.470 0.005 0.000 0.261 235 S C -1.734 172.782 174.600 -0.141 0.000 1.314 235 S CA -0.998 57.092 58.200 -0.184 0.000 0.992 235 S CB 0.595 63.720 63.200 -0.124 0.000 0.935 235 S HN -0.125 nan 8.310 nan 0.000 0.564 236 P HA 0.102 nan 4.420 nan 0.000 0.226 236 P C 1.148 178.403 177.300 -0.074 0.000 1.153 236 P CA 0.600 63.673 63.100 -0.045 0.000 0.777 236 P CB -0.093 31.606 31.700 -0.002 0.000 0.794 237 L N -1.204 119.969 121.223 -0.084 0.000 2.191 237 L HA -0.102 4.241 4.340 0.005 0.000 0.212 237 L C 1.801 178.573 176.870 -0.164 0.000 1.103 237 L CA 1.222 56.052 54.840 -0.018 0.000 0.769 237 L CB -0.767 41.402 42.059 0.184 0.000 0.908 237 L HN -0.032 nan 8.230 nan 0.000 0.438 238 A N -0.737 121.782 122.820 -0.500 0.000 2.577 238 A HA 0.131 4.454 4.320 0.005 0.000 0.280 238 A C 1.963 179.403 177.584 -0.240 0.000 1.331 238 A CA 0.386 52.084 52.037 -0.564 0.000 0.935 238 A CB -0.281 18.092 19.000 -1.046 0.000 1.082 238 A HN 0.379 nan 8.150 nan 0.000 0.525 239 S N -1.038 114.579 115.700 -0.138 0.000 2.440 239 S HA -0.103 4.370 4.470 0.005 0.000 0.240 239 S C 1.539 176.111 174.600 -0.046 0.000 1.014 239 S CA 1.473 59.629 58.200 -0.073 0.000 0.980 239 S CB -0.413 62.763 63.200 -0.040 0.000 0.775 239 S HN 0.723 nan 8.310 nan 0.000 0.499 240 G N 0.256 109.035 108.800 -0.034 0.000 3.126 240 G HA2 0.455 4.418 3.960 0.005 0.000 0.224 240 G HA3 0.455 4.418 3.960 0.005 0.000 0.224 240 G C 0.205 175.101 174.900 -0.007 0.000 1.142 240 G CA -0.463 44.630 45.100 -0.010 0.000 0.759 240 G HN 0.531 nan 8.290 nan 0.000 0.550 241 I N 1.117 121.670 120.570 -0.028 0.000 2.339 241 I HA 0.487 4.660 4.170 0.005 0.000 0.290 241 I C -0.244 175.859 176.117 -0.022 0.000 0.994 241 I CA -0.290 61.002 61.300 -0.014 0.000 1.191 241 I CB 2.120 40.112 38.000 -0.013 0.000 1.343 241 I HN -0.109 nan 8.210 nan 0.000 0.458 242 T N 3.211 117.764 114.554 -0.002 0.000 2.885 242 T HA 0.515 4.868 4.350 0.005 0.000 0.322 242 T C 0.383 175.089 174.700 0.010 0.000 1.387 242 T CA 0.306 62.405 62.100 -0.002 0.000 1.041 242 T CB 1.495 70.359 68.868 -0.006 0.000 1.287 242 T HN 0.969 nan 8.240 nan 0.000 0.491 243 G N 2.175 110.982 108.800 0.011 0.000 2.155 243 G HA2 -0.201 3.762 3.960 0.005 0.000 0.257 243 G HA3 -0.201 3.762 3.960 0.005 0.000 0.257 243 G C -0.063 174.852 174.900 0.024 0.000 0.983 243 G CA 0.942 46.053 45.100 0.018 0.000 0.676 243 G HN 0.904 nan 8.290 nan 0.000 0.528 244 E N -0.466 119.749 120.200 0.025 0.000 2.242 244 E HA 0.612 4.965 4.350 0.005 0.000 0.275 244 E C -0.080 176.536 176.600 0.027 0.000 1.002 244 E CA -0.669 55.753 56.400 0.038 0.000 0.841 244 E CB 1.583 31.313 29.700 0.050 0.000 1.109 244 E HN 0.251 nan 8.360 nan 0.000 0.394 245 V N 4.833 124.769 119.914 0.037 0.000 2.313 245 V HA 0.292 4.415 4.120 0.005 0.000 0.278 245 V C -0.719 175.377 176.094 0.004 0.000 1.017 245 V CA -0.801 61.489 62.300 -0.016 0.000 0.823 245 V CB 1.332 33.140 31.823 -0.025 0.000 1.010 245 V HN 0.528 nan 8.190 nan 0.000 0.443 246 V N 5.691 125.589 119.914 -0.026 0.000 2.394 246 V HA 0.407 4.529 4.120 0.005 0.000 0.282 246 V C -0.585 175.476 176.094 -0.054 0.000 1.031 246 V CA -0.803 61.520 62.300 0.038 0.000 0.881 246 V CB 1.156 33.026 31.823 0.077 0.000 0.982 246 V HN 0.677 nan 8.190 nan 0.000 0.451 247 Y N 3.152 123.414 120.300 -0.065 0.000 2.316 247 Y HA 0.472 5.025 4.550 0.004 0.000 0.331 247 Y C 0.344 176.222 175.900 -0.035 0.000 1.083 247 Y CA -0.215 57.810 58.100 -0.124 0.000 1.206 247 Y CB 1.708 39.926 38.460 -0.403 0.000 1.195 247 Y HN 0.381 nan 8.280 nan 0.000 0.497 248 V N 5.335 125.310 119.914 0.101 0.000 2.383 248 V HA 0.353 4.476 4.120 0.005 0.000 0.264 248 V C -0.946 175.215 176.094 0.112 0.000 1.001 248 V CA -0.358 61.998 62.300 0.093 0.000 0.828 248 V CB 0.372 32.233 31.823 0.062 0.000 1.069 248 V HN 0.914 nan 8.190 nan 0.000 0.451 249 D N 4.240 124.726 120.400 0.143 0.000 2.712 249 D HA 0.301 4.944 4.640 0.005 0.000 0.300 249 D C 0.707 177.086 176.300 0.131 0.000 1.521 249 D CA 0.278 54.368 54.000 0.150 0.000 0.790 249 D CB 0.560 41.490 40.800 0.217 0.000 1.155 249 D HN 1.151 nan 8.370 nan 0.000 0.456 250 A N -0.027 122.851 122.820 0.096 0.000 2.847 250 A HA 0.058 4.381 4.320 0.005 0.000 0.263 250 A C 1.818 179.445 177.584 0.072 0.000 1.391 250 A CA 1.456 53.533 52.037 0.066 0.000 0.866 250 A CB -2.140 16.885 19.000 0.043 0.000 1.057 250 A HN 1.653 nan 8.150 nan 0.000 0.673 251 G N -3.332 105.527 108.800 0.100 0.000 2.159 251 G HA2 -0.374 3.589 3.960 0.005 0.000 0.256 251 G HA3 -0.374 3.589 3.960 0.005 0.000 0.256 251 G C 0.760 175.657 174.900 -0.005 0.000 0.977 251 G CA 1.459 46.588 45.100 0.049 0.000 0.652 251 G HN 1.989 nan 8.290 nan 0.000 0.531 252 Y N 1.545 121.821 120.300 -0.039 0.000 2.151 252 Y HA -0.253 4.300 4.550 0.005 0.000 0.284 252 Y C 2.613 178.376 175.900 -0.228 0.000 1.166 252 Y CA 2.820 60.858 58.100 -0.103 0.000 1.163 252 Y CB -0.520 37.895 38.460 -0.075 0.000 0.974 252 Y HN 0.738 nan 8.280 nan 0.000 0.511 253 H N -0.523 118.206 119.070 -0.568 0.000 2.543 253 H HA 0.029 4.588 4.556 0.004 0.000 0.286 253 H C 0.992 175.918 175.328 -0.670 0.000 1.037 253 H CA 0.675 56.093 56.048 -1.050 0.000 1.250 253 H CB -0.778 28.232 29.762 -1.252 0.000 1.373 253 H HN 0.448 nan 8.280 nan 0.000 0.580 256 G N 0.000 108.702 108.800 -0.164 0.000 5.446 256 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 256 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 256 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925