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 1o68_1_E DATA FIRST_RESID 0 DATA SEQUENCE SLITVNTLQK XKAAGEKIAX LTAYESSFAA LXDDAGVEXL LVGDSLGXAV DATA SEQUENCE QGRKSTLPVS LRDXCYHTEC VARGAKNAXI VSDLPFGAYQ QSKEQAFAAA DATA SEQUENCE AELXAAGAHX VKLEGGVWXA ETTEFLQXRG IPVCAHIGLT PQSVFAXXXX DATA SEQUENCE XXXXXXXXAQ ALLNDAKAHD DAGAAVVLXE CVLAELAKKV TETVSCPTIG DATA SEQUENCE IGAGADCDGQ VLVXHDXLGI FPGKTAKFVK NFXQGHDSVQ AAVRAYVAEV DATA SEQUENCE KAKTFPAAEH I 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.007 0.000 1.055 0 S CA 0.000 58.201 58.200 0.002 0.000 1.107 0 S CB 0.000 63.201 63.200 0.001 0.000 0.593 1 L N 3.457 124.688 121.223 0.013 0.000 2.578 1 L HA 0.294 4.633 4.340 -0.000 0.000 0.279 1 L C -0.135 176.751 176.870 0.027 0.000 1.227 1 L CA 0.230 55.087 54.840 0.028 0.000 0.900 1 L CB -0.275 41.803 42.059 0.033 0.000 1.144 1 L HN 0.415 nan 8.230 nan 0.000 0.496 2 I N 3.098 123.691 120.570 0.038 0.000 2.352 2 I HA 0.156 4.325 4.170 -0.000 0.000 0.290 2 I C 0.786 176.934 176.117 0.052 0.000 1.036 2 I CA 0.004 61.323 61.300 0.032 0.000 1.336 2 I CB 1.146 39.157 38.000 0.019 0.000 1.407 2 I HN 0.745 nan 8.210 nan 0.000 0.497 3 T N 2.028 116.600 114.554 0.030 0.000 2.905 3 T HA 0.358 4.708 4.350 -0.000 0.000 0.283 3 T C 1.032 175.742 174.700 0.017 0.000 1.031 3 T CA -0.761 61.354 62.100 0.025 0.000 1.002 3 T CB 1.725 70.596 68.868 0.004 0.000 1.200 3 T HN 0.170 nan 8.240 nan 0.000 0.560 4 V N 1.760 121.680 119.914 0.011 0.000 2.407 4 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 4 V C 2.636 178.731 176.094 0.002 0.000 1.055 4 V CA 1.770 64.074 62.300 0.006 0.000 1.049 4 V CB -1.088 30.738 31.823 0.005 0.000 0.662 4 V HN 0.767 nan 8.190 nan 0.000 0.455 5 N N 0.414 119.114 118.700 -0.000 0.000 2.120 5 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 5 N C 1.926 177.434 175.510 -0.002 0.000 1.024 5 N CA 2.010 55.058 53.050 -0.002 0.000 0.852 5 N CB -0.718 37.767 38.487 -0.004 0.000 1.003 5 N HN 0.485 nan 8.380 nan 0.000 0.424 6 T N 2.440 116.993 114.554 -0.001 0.000 2.665 6 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 6 T C 2.165 176.863 174.700 -0.003 0.000 1.035 6 T CA 0.895 62.994 62.100 -0.001 0.000 1.151 6 T CB -0.376 68.493 68.868 0.002 0.000 0.862 6 T HN 0.173 nan 8.240 nan 0.000 0.438 7 L N 0.702 121.924 121.223 -0.003 0.000 2.083 7 L HA -0.134 4.205 4.340 -0.000 0.000 0.209 7 L C 2.917 179.783 176.870 -0.007 0.000 1.083 7 L CA 1.328 56.165 54.840 -0.006 0.000 0.752 7 L CB -0.741 41.315 42.059 -0.006 0.000 0.899 7 L HN 0.323 nan 8.230 nan 0.000 0.433 8 Q N 0.290 120.087 119.800 -0.005 0.000 2.084 8 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 8 Q C 0.807 176.804 176.000 -0.005 0.000 0.978 8 Q CA 1.012 56.812 55.803 -0.005 0.000 0.844 8 Q CB -0.050 28.686 28.738 -0.003 0.000 0.898 8 Q HN 0.485 nan 8.270 nan 0.000 0.426 12 A N 1.518 124.334 122.820 -0.007 0.000 1.933 12 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 12 A C 2.113 179.693 177.584 -0.006 0.000 1.175 12 A CA 2.048 54.082 52.037 -0.005 0.000 0.628 12 A CB -0.584 18.413 19.000 -0.005 0.000 0.814 12 A HN 0.449 nan 8.150 nan 0.000 0.444 13 A N -1.811 121.005 122.820 -0.007 0.000 2.167 13 A HA 0.382 4.702 4.320 -0.000 0.000 0.214 13 A C 1.890 179.470 177.584 -0.007 0.000 1.151 13 A CA 1.288 53.321 52.037 -0.007 0.000 0.735 13 A CB -0.993 18.003 19.000 -0.007 0.000 0.802 13 A HN 1.918 nan 8.150 nan 0.000 0.467 14 G N -0.445 108.350 108.800 -0.008 0.000 2.153 14 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 14 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 14 G C 0.012 174.905 174.900 -0.012 0.000 0.994 14 G CA 0.476 45.571 45.100 -0.009 0.000 0.698 14 G HN 0.822 nan 8.290 nan 0.000 0.521 15 E N 0.970 121.162 120.200 -0.013 0.000 2.044 15 E HA 0.363 4.713 4.350 -0.000 0.000 0.282 15 E C 0.360 176.947 176.600 -0.022 0.000 1.031 15 E CA -0.923 55.466 56.400 -0.017 0.000 0.824 15 E CB 0.287 29.977 29.700 -0.016 0.000 1.076 15 E HN 0.034 nan 8.360 nan 0.000 0.395 16 K N 3.866 124.251 120.400 -0.026 0.000 2.530 16 K HA 0.027 4.347 4.320 -0.000 0.000 0.280 16 K C 0.124 176.699 176.600 -0.041 0.000 1.004 16 K CA 0.459 56.727 56.287 -0.032 0.000 1.071 16 K CB 0.051 32.529 32.500 -0.036 0.000 0.876 16 K HN 0.536 nan 8.250 nan 0.000 0.487 17 I N 2.176 122.725 120.570 -0.035 0.000 2.428 17 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 17 I C 0.791 176.885 176.117 -0.039 0.000 1.019 17 I CA -0.359 60.921 61.300 -0.033 0.000 1.351 17 I CB 1.396 39.383 38.000 -0.022 0.000 1.412 17 I HN 0.583 nan 8.210 nan 0.000 0.513 21 T N -0.165 114.261 114.554 -0.213 0.000 2.898 21 T HA 0.740 5.090 4.350 -0.000 0.000 0.301 21 T C -0.112 174.267 174.700 -0.534 0.000 1.049 21 T CA -0.049 61.850 62.100 -0.334 0.000 1.095 21 T CB 1.726 70.436 68.868 -0.264 0.000 0.976 21 T HN 0.838 nan 8.240 nan 0.000 0.539 22 A N 1.745 124.121 122.820 -0.740 0.000 2.488 22 A HA 0.645 4.965 4.320 -0.000 0.000 0.298 22 A C -0.761 176.395 177.584 -0.714 0.000 1.044 22 A CA -1.006 50.657 52.037 -0.625 0.000 0.693 22 A CB 0.851 19.690 19.000 -0.268 0.000 1.272 22 A HN 0.934 nan 8.150 nan 0.000 0.402 23 Y N 0.377 120.680 120.300 0.006 0.000 2.499 23 Y HA 0.298 4.848 4.550 -0.000 0.000 0.253 23 Y C 0.533 176.531 175.900 0.164 0.000 1.105 23 Y CA -0.141 57.971 58.100 0.019 0.000 1.240 23 Y CB 0.840 39.221 38.460 -0.132 0.000 1.289 23 Y HN 0.674 nan 8.280 nan 0.000 0.534 24 E N -0.372 119.969 120.200 0.235 0.000 2.410 24 E HA 0.289 4.639 4.350 -0.000 0.000 0.269 24 E C 0.194 176.866 176.600 0.120 0.000 0.937 24 E CA 0.077 56.604 56.400 0.211 0.000 0.793 24 E CB 1.782 31.669 29.700 0.311 0.000 1.314 24 E HN 0.010 nan 8.360 nan 0.000 0.447 25 S N 0.125 115.861 115.700 0.061 0.000 2.371 25 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 25 S C 2.062 176.665 174.600 0.005 0.000 1.029 25 S CA 1.409 59.618 58.200 0.014 0.000 0.978 25 S CB -0.449 62.744 63.200 -0.011 0.000 0.833 25 S HN 0.541 nan 8.310 nan 0.000 0.466 26 S N 1.762 117.453 115.700 -0.014 0.000 2.356 26 S HA -0.065 4.405 4.470 -0.000 0.000 0.223 26 S C 1.668 176.184 174.600 -0.139 0.000 1.032 26 S CA 1.064 59.192 58.200 -0.119 0.000 1.005 26 S CB -1.191 61.873 63.200 -0.226 0.000 0.867 26 S HN 0.499 nan 8.310 nan 0.000 0.449 27 F N 2.365 122.291 119.950 -0.040 0.000 2.234 27 F HA 0.206 4.733 4.527 -0.000 0.000 0.299 27 F C 2.877 178.628 175.800 -0.081 0.000 1.087 27 F CA 0.625 58.585 58.000 -0.066 0.000 1.340 27 F CB -0.684 38.271 39.000 -0.075 0.000 1.031 27 F HN 0.342 nan 8.300 nan 0.000 0.500 28 A N 0.283 123.161 122.820 0.097 0.000 1.877 28 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 28 A C 2.426 180.003 177.584 -0.012 0.000 1.186 28 A CA 1.795 53.837 52.037 0.009 0.000 0.620 28 A CB -1.316 17.673 19.000 -0.018 0.000 0.822 28 A HN 0.300 nan 8.150 nan 0.000 0.443 29 A N -0.397 122.411 122.820 -0.019 0.000 1.908 29 A HA 0.097 4.416 4.320 -0.000 0.000 0.218 29 A C 1.501 179.064 177.584 -0.035 0.000 1.181 29 A CA 1.195 53.212 52.037 -0.032 0.000 0.627 29 A CB -0.788 18.187 19.000 -0.041 0.000 0.818 29 A HN 0.687 nan 8.150 nan 0.000 0.445 33 D N 0.376 120.759 120.400 -0.028 0.000 2.263 33 D HA 0.206 4.846 4.640 -0.000 0.000 0.208 33 D C 1.643 177.927 176.300 -0.027 0.000 0.971 33 D CA 1.642 55.626 54.000 -0.027 0.000 0.867 33 D CB -0.495 40.288 40.800 -0.029 0.000 0.929 33 D HN 0.414 nan 8.370 nan 0.000 0.492 34 A N -1.454 121.348 122.820 -0.030 0.000 2.307 34 A HA 0.537 4.856 4.320 -0.000 0.000 0.218 34 A C 2.251 179.816 177.584 -0.032 0.000 1.228 34 A CA 1.243 53.260 52.037 -0.033 0.000 0.857 34 A CB -0.379 18.598 19.000 -0.038 0.000 0.897 34 A HN 1.514 nan 8.150 nan 0.000 0.495 35 G N -1.551 107.232 108.800 -0.028 0.000 2.175 35 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 35 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 35 G C 0.257 175.141 174.900 -0.026 0.000 0.982 35 G CA 0.018 45.101 45.100 -0.029 0.000 0.641 35 G HN 0.752 nan 8.290 nan 0.000 0.527 36 V N 1.574 121.477 119.914 -0.018 0.000 2.540 36 V HA 0.315 4.435 4.120 -0.000 0.000 0.297 36 V C 0.973 177.055 176.094 -0.019 0.000 1.024 36 V CA 0.642 62.938 62.300 -0.006 0.000 1.105 36 V CB 0.984 32.801 31.823 -0.009 0.000 0.938 36 V HN 0.509 nan 8.190 nan 0.000 0.482 40 L N 4.792 125.938 121.223 -0.129 0.000 2.282 40 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 40 L C -0.149 176.643 176.870 -0.130 0.000 1.075 40 L CA 0.058 54.835 54.840 -0.105 0.000 0.839 40 L CB 1.342 43.354 42.059 -0.077 0.000 1.219 40 L HN 0.331 nan 8.230 nan 0.000 0.434 41 V N 6.387 126.256 119.914 -0.076 0.000 2.287 41 V HA 0.372 4.492 4.120 -0.000 0.000 0.246 41 V C 1.217 177.357 176.094 0.077 0.000 1.165 41 V CA 0.064 62.354 62.300 -0.016 0.000 1.088 41 V CB -0.549 31.293 31.823 0.032 0.000 1.242 41 V HN 0.882 nan 8.190 nan 0.000 0.497 42 G N 2.750 111.640 108.800 0.149 0.000 2.504 42 G HA2 0.367 4.326 3.960 -0.000 0.000 0.288 42 G HA3 0.367 4.326 3.960 -0.000 0.000 0.288 42 G C 0.585 175.589 174.900 0.174 0.000 1.182 42 G CA -0.255 44.943 45.100 0.164 0.000 0.894 42 G HN 0.732 nan 8.290 nan 0.000 0.521 43 D N -1.020 119.447 120.400 0.113 0.000 2.352 43 D HA -0.118 4.522 4.640 -0.000 0.000 0.232 43 D C 2.036 178.353 176.300 0.028 0.000 1.055 43 D CA 0.748 54.794 54.000 0.077 0.000 0.891 43 D CB -0.147 40.714 40.800 0.102 0.000 0.897 43 D HN 0.296 nan 8.370 nan 0.000 0.529 44 S N 0.473 116.198 115.700 0.043 0.000 2.474 44 S HA -0.155 4.314 4.470 -0.000 0.000 0.235 44 S C 1.969 176.456 174.600 -0.189 0.000 0.997 44 S CA 0.590 58.785 58.200 -0.008 0.000 0.949 44 S CB -0.856 62.394 63.200 0.084 0.000 0.766 44 S HN 0.422 nan 8.310 nan 0.000 0.517 45 L N 0.922 121.937 121.223 -0.347 0.000 2.265 45 L HA 0.320 4.660 4.340 -0.000 0.000 0.215 45 L C 1.376 178.014 176.870 -0.388 0.000 1.117 45 L CA 0.721 55.107 54.840 -0.756 0.000 0.782 45 L CB -1.739 39.788 42.059 -0.887 0.000 0.914 45 L HN 0.229 nan 8.230 nan 0.000 0.441 49 V N 0.407 120.081 119.914 -0.399 0.000 2.690 49 V HA -0.031 4.089 4.120 -0.000 0.000 0.240 49 V C 2.178 178.216 176.094 -0.094 0.000 1.078 49 V CA 1.767 63.918 62.300 -0.249 0.000 1.102 49 V CB -0.284 31.330 31.823 -0.349 0.000 0.800 49 V HN 0.540 nan 8.190 nan 0.000 0.479 50 Q N 0.504 120.248 119.800 -0.094 0.000 2.331 50 Q HA 0.171 4.510 4.340 -0.000 0.000 0.203 50 Q C 1.570 177.560 176.000 -0.017 0.000 0.944 50 Q CA 0.759 56.546 55.803 -0.027 0.000 0.892 50 Q CB 0.199 28.927 28.738 -0.017 0.000 0.983 50 Q HN 0.728 nan 8.270 nan 0.000 0.482 51 G N 1.997 110.779 108.800 -0.031 0.000 2.221 51 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.265 51 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.265 51 G C -0.144 174.749 174.900 -0.011 0.000 1.041 51 G CA 0.255 45.350 45.100 -0.007 0.000 0.807 51 G HN 0.188 nan 8.290 nan 0.000 0.502 52 R N -0.936 119.551 120.500 -0.022 0.000 2.541 52 R HA 0.544 4.884 4.340 -0.000 0.000 0.263 52 R C 1.510 177.797 176.300 -0.022 0.000 1.112 52 R CA -0.120 55.974 56.100 -0.010 0.000 1.170 52 R CB 0.474 30.774 30.300 -0.000 0.000 1.167 52 R HN 0.038 nan 8.270 nan 0.000 0.582 53 K N -0.059 120.338 120.400 -0.005 0.000 2.365 53 K HA 0.045 4.364 4.320 -0.000 0.000 0.197 53 K C 0.683 177.264 176.600 -0.033 0.000 1.042 53 K CA 0.812 57.090 56.287 -0.015 0.000 0.987 53 K CB 0.104 32.617 32.500 0.021 0.000 0.779 53 K HN 0.765 nan 8.250 nan 0.000 0.484 54 S N -1.694 113.999 115.700 -0.012 0.000 2.688 54 S HA 0.209 4.679 4.470 -0.000 0.000 0.275 54 S C 0.828 175.419 174.600 -0.016 0.000 1.175 54 S CA -0.004 58.174 58.200 -0.038 0.000 0.818 54 S CB 1.348 64.538 63.200 -0.017 0.000 1.157 54 S HN 0.190 nan 8.310 nan 0.000 0.482 55 T N -0.654 113.886 114.554 -0.023 0.000 3.107 55 T HA 0.210 4.560 4.350 -0.000 0.000 0.249 55 T C 1.506 176.240 174.700 0.056 0.000 1.096 55 T CA 0.271 62.379 62.100 0.013 0.000 1.012 55 T CB -0.605 68.276 68.868 0.023 0.000 0.977 55 T HN 0.369 nan 8.240 nan 0.000 0.527 56 L N 1.729 122.962 121.223 0.017 0.000 2.042 56 L HA 0.103 4.443 4.340 -0.000 0.000 0.210 56 L C -0.432 176.543 176.870 0.176 0.000 1.076 56 L CA 1.613 56.459 54.840 0.009 0.000 0.749 56 L CB -1.544 40.366 42.059 -0.248 0.000 0.893 56 L HN 0.257 nan 8.230 nan 0.000 0.432 57 P HA -0.031 nan 4.420 nan 0.000 0.226 57 P C 0.340 177.712 177.300 0.119 0.000 1.153 57 P CA 0.365 63.535 63.100 0.116 0.000 0.777 57 P CB 0.007 31.750 31.700 0.071 0.000 0.794 58 V N 1.283 121.269 119.914 0.121 0.000 2.617 58 V HA 0.024 4.143 4.120 -0.000 0.000 0.304 58 V C 1.139 177.314 176.094 0.135 0.000 1.040 58 V CA 0.440 62.810 62.300 0.116 0.000 1.149 58 V CB 0.014 31.903 31.823 0.110 0.000 0.914 58 V HN 0.238 nan 8.190 nan 0.000 0.487 59 S N 4.709 120.478 115.700 0.115 0.000 2.722 59 S HA 0.475 4.945 4.470 -0.000 0.000 0.292 59 S C 0.628 175.293 174.600 0.108 0.000 1.135 59 S CA -0.702 57.560 58.200 0.104 0.000 1.003 59 S CB 1.468 64.715 63.200 0.077 0.000 1.067 59 S HN 0.504 nan 8.310 nan 0.000 0.546 60 L N 0.946 122.224 121.223 0.091 0.000 2.083 60 L HA 0.091 4.431 4.340 -0.000 0.000 0.209 60 L C 2.689 179.611 176.870 0.086 0.000 1.083 60 L CA 1.793 56.684 54.840 0.085 0.000 0.752 60 L CB -0.991 41.107 42.059 0.066 0.000 0.899 60 L HN 0.938 nan 8.230 nan 0.000 0.433 61 R N -0.243 120.304 120.500 0.077 0.000 2.073 61 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 61 R C 0.560 176.932 176.300 0.120 0.000 1.134 61 R CA 1.161 57.307 56.100 0.076 0.000 0.952 61 R CB -0.289 30.038 30.300 0.045 0.000 0.850 61 R HN 0.384 nan 8.270 nan 0.000 0.433 65 Y N 2.028 122.330 120.300 0.002 0.000 2.145 65 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 65 Y C 2.561 178.403 175.900 -0.097 0.000 1.145 65 Y CA 2.384 60.437 58.100 -0.078 0.000 1.148 65 Y CB -0.592 37.771 38.460 -0.161 0.000 0.981 65 Y HN 0.463 nan 8.280 nan 0.000 0.507 66 H N -1.109 117.914 119.070 -0.078 0.000 2.423 66 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 66 H C 2.103 177.372 175.328 -0.099 0.000 1.075 66 H CA 1.752 57.718 56.048 -0.136 0.000 1.342 66 H CB -0.420 29.388 29.762 0.077 0.000 1.395 66 H HN 0.365 nan 8.280 nan 0.000 0.530 67 T N 0.896 115.485 114.554 0.058 0.000 2.708 67 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 67 T C 1.875 176.553 174.700 -0.036 0.000 1.037 67 T CA 1.342 63.450 62.100 0.015 0.000 1.146 67 T CB -0.064 68.820 68.868 0.026 0.000 0.865 67 T HN 0.497 nan 8.240 nan 0.000 0.435 68 E N 0.129 120.291 120.200 -0.064 0.000 2.077 68 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 68 E C 2.546 179.078 176.600 -0.113 0.000 0.989 68 E CA 1.192 57.547 56.400 -0.075 0.000 0.800 68 E CB -0.314 29.348 29.700 -0.062 0.000 0.746 68 E HN 0.476 nan 8.360 nan 0.000 0.452 69 C N 0.355 119.529 119.300 -0.211 0.000 2.413 69 C HA -0.130 4.330 4.460 -0.000 0.000 0.278 69 C C 2.759 177.703 174.990 -0.077 0.000 1.224 69 C CA 0.485 59.393 59.018 -0.183 0.000 1.732 69 C CB -0.826 26.748 27.740 -0.276 0.000 2.050 69 C HN 0.265 nan 8.230 nan 0.000 0.463 70 V N 1.462 121.345 119.914 -0.051 0.000 2.392 70 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 70 V C 2.683 178.746 176.094 -0.052 0.000 1.059 70 V CA 2.219 64.496 62.300 -0.038 0.000 1.051 70 V CB -1.270 30.527 31.823 -0.043 0.000 0.658 70 V HN 0.632 nan 8.190 nan 0.000 0.455 71 A N -0.261 122.528 122.820 -0.052 0.000 2.019 71 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 71 A C 2.338 179.906 177.584 -0.027 0.000 1.164 71 A CA 1.429 53.441 52.037 -0.042 0.000 0.644 71 A CB -0.445 18.543 19.000 -0.021 0.000 0.805 71 A HN 0.520 nan 8.150 nan 0.000 0.449 72 R N -1.111 119.371 120.500 -0.030 0.000 2.236 72 R HA -0.026 4.314 4.340 -0.000 0.000 0.208 72 R C 2.004 178.291 176.300 -0.022 0.000 1.036 72 R CA 0.848 56.935 56.100 -0.022 0.000 1.001 72 R CB -0.139 30.146 30.300 -0.025 0.000 0.896 72 R HN 0.523 nan 8.270 nan 0.000 0.464 73 G N 0.508 109.292 108.800 -0.027 0.000 2.673 73 G HA2 0.156 4.115 3.960 -0.000 0.000 0.208 73 G HA3 0.156 4.115 3.960 -0.000 0.000 0.208 73 G C 0.412 175.295 174.900 -0.030 0.000 1.128 73 G CA 0.158 45.242 45.100 -0.027 0.000 0.805 73 G HN 0.291 nan 8.290 nan 0.000 0.526 74 A N -0.330 122.467 122.820 -0.038 0.000 2.407 74 A HA 0.615 4.935 4.320 -0.000 0.000 0.248 74 A C 1.134 178.702 177.584 -0.026 0.000 1.082 74 A CA 1.021 53.031 52.037 -0.045 0.000 0.785 74 A CB 0.773 19.725 19.000 -0.081 0.000 1.020 74 A HN 0.606 nan 8.150 nan 0.000 0.489 75 K N 0.672 121.060 120.400 -0.020 0.000 2.448 75 K HA 0.145 4.465 4.320 -0.000 0.000 0.220 75 K C 1.204 177.811 176.600 0.011 0.000 1.259 75 K CA 0.885 57.170 56.287 -0.003 0.000 0.810 75 K CB -0.333 nan 32.500 nan 0.000 1.540 75 K HN 0.745 nan 8.250 nan 0.000 0.434 76 N N 0.542 119.243 118.700 0.002 0.000 2.368 76 N HA 0.195 4.935 4.740 -0.000 0.000 0.178 76 N C 1.078 176.594 175.510 0.009 0.000 1.076 76 N CA 0.592 53.650 53.050 0.013 0.000 0.889 76 N CB 0.683 39.171 38.487 0.002 0.000 1.040 76 N HN 0.561 nan 8.380 nan 0.000 0.463 80 V N 4.284 124.140 119.914 -0.096 0.000 2.398 80 V HA 0.563 4.683 4.120 -0.000 0.000 0.286 80 V C 0.108 176.178 176.094 -0.041 0.000 1.026 80 V CA -0.383 61.886 62.300 -0.052 0.000 0.868 80 V CB 1.825 33.619 31.823 -0.048 0.000 0.982 80 V HN 0.724 nan 8.190 nan 0.000 0.443 81 S N 2.871 118.556 115.700 -0.025 0.000 2.473 81 S HA 0.435 4.905 4.470 -0.000 0.000 0.307 81 S C -0.690 173.901 174.600 -0.016 0.000 1.094 81 S CA -0.715 57.479 58.200 -0.009 0.000 1.070 81 S CB 1.345 64.546 63.200 0.002 0.000 1.019 81 S HN 0.759 nan 8.310 nan 0.000 0.480 82 D N 1.930 122.333 120.400 0.005 0.000 2.382 82 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 82 D C -0.230 176.042 176.300 -0.046 0.000 1.120 82 D CA 0.020 54.011 54.000 -0.016 0.000 0.890 82 D CB 0.663 41.486 40.800 0.039 0.000 1.201 82 D HN 0.360 nan 8.370 nan 0.000 0.433 83 L N 4.872 125.993 121.223 -0.171 0.000 2.283 83 L HA 0.244 4.584 4.340 -0.000 0.000 0.287 83 L C -1.829 175.012 176.870 -0.048 0.000 1.073 83 L CA -1.575 53.127 54.840 -0.230 0.000 0.822 83 L CB 0.953 42.607 42.059 -0.676 0.000 1.186 83 L HN 0.136 nan 8.230 nan 0.000 0.436 84 P HA -0.049 nan 4.420 nan 0.000 0.272 84 P C -0.447 177.087 177.300 0.390 0.000 1.230 84 P CA -0.448 62.798 63.100 0.244 0.000 0.788 84 P CB 0.582 32.390 31.700 0.180 0.000 0.949 85 F N 1.436 121.524 119.950 0.230 0.000 2.608 85 F HA 0.288 4.814 4.527 -0.000 0.000 0.380 85 F C 1.529 177.391 175.800 0.104 0.000 1.083 85 F CA 1.962 60.068 58.000 0.176 0.000 1.266 85 F CB -0.459 38.614 39.000 0.121 0.000 1.076 85 F HN 0.745 nan 8.300 nan 0.000 0.574 86 G N 3.386 111.638 108.800 -0.912 0.000 2.253 86 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.251 86 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.251 86 G C 0.892 175.626 174.900 -0.276 0.000 0.998 86 G CA 0.193 44.866 45.100 -0.711 0.000 0.621 86 G HN 1.498 nan 8.290 nan 0.000 0.524 87 A N -0.427 122.361 122.820 -0.054 0.000 2.251 87 A HA 0.602 4.922 4.320 -0.000 0.000 0.209 87 A C 1.391 179.082 177.584 0.178 0.000 1.187 87 A CA 1.878 53.965 52.037 0.082 0.000 0.823 87 A CB -0.251 18.845 19.000 0.159 0.000 0.846 87 A HN 1.720 nan 8.150 nan 0.000 0.486 88 Y N -4.272 116.007 120.300 -0.035 0.000 2.710 88 Y HA 0.369 4.919 4.550 -0.000 0.000 0.278 88 Y C 1.152 177.062 175.900 0.016 0.000 1.014 88 Y CA -0.087 58.017 58.100 0.007 0.000 1.227 88 Y CB -0.185 38.296 38.460 0.034 0.000 1.408 88 Y HN 0.109 nan 8.280 nan 0.000 0.580 89 Q N 1.107 120.543 119.800 -0.606 0.000 2.451 89 Q HA 0.046 4.386 4.340 -0.000 0.000 0.206 89 Q C 1.888 177.791 176.000 -0.161 0.000 0.947 89 Q CA 0.842 56.412 55.803 -0.388 0.000 0.937 89 Q CB 0.133 28.602 28.738 -0.448 0.000 1.025 89 Q HN 0.670 nan 8.270 nan 0.000 0.511 90 Q N 0.250 119.967 119.800 -0.139 0.000 2.119 90 Q HA -0.059 4.281 4.340 -0.000 0.000 0.201 90 Q C -0.064 175.907 176.000 -0.048 0.000 0.972 90 Q CA 1.164 56.916 55.803 -0.085 0.000 0.847 90 Q CB 0.453 29.146 28.738 -0.075 0.000 0.903 90 Q HN 0.378 nan 8.270 nan 0.000 0.433 91 S N -2.448 113.233 115.700 -0.032 0.000 2.627 91 S HA 0.143 4.613 4.470 -0.000 0.000 0.268 91 S C -0.030 174.545 174.600 -0.042 0.000 1.130 91 S CA -0.550 57.624 58.200 -0.043 0.000 0.819 91 S CB 0.708 63.868 63.200 -0.067 0.000 1.100 91 S HN 0.299 nan 8.310 nan 0.000 0.465 92 K N 0.332 120.647 120.400 -0.141 0.000 2.148 92 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 92 K C 1.044 177.509 176.600 -0.225 0.000 1.050 92 K CA 1.726 57.883 56.287 -0.216 0.000 0.942 92 K CB -0.390 31.820 32.500 -0.483 0.000 0.724 92 K HN 0.535 nan 8.250 nan 0.000 0.446 93 E N 1.463 121.500 120.200 -0.272 0.000 2.072 93 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 93 E C 2.176 178.869 176.600 0.155 0.000 0.985 93 E CA 1.190 57.576 56.400 -0.024 0.000 0.801 93 E CB -0.108 29.567 29.700 -0.043 0.000 0.750 93 E HN 0.416 nan 8.360 nan 0.000 0.452 94 Q N 0.102 119.949 119.800 0.080 0.000 2.079 94 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 94 Q C 2.072 178.161 176.000 0.148 0.000 0.974 94 Q CA 1.411 57.273 55.803 0.098 0.000 0.840 94 Q CB -0.117 28.647 28.738 0.045 0.000 0.898 94 Q HN 0.298 nan 8.270 nan 0.000 0.430 95 A N 0.388 123.317 122.820 0.182 0.000 1.933 95 A HA -0.190 4.129 4.320 -0.000 0.000 0.218 95 A C 1.808 179.527 177.584 0.225 0.000 1.175 95 A CA 1.252 53.433 52.037 0.241 0.000 0.628 95 A CB -0.909 18.262 19.000 0.285 0.000 0.814 95 A HN 0.590 nan 8.150 nan 0.000 0.444 96 F N 1.065 121.133 119.950 0.197 0.000 2.102 96 F HA -0.053 4.473 4.527 -0.000 0.000 0.298 96 F C 2.501 178.385 175.800 0.139 0.000 1.105 96 F CA 1.221 59.352 58.000 0.218 0.000 1.239 96 F CB -0.569 38.659 39.000 0.380 0.000 0.991 96 F HN 0.241 nan 8.300 nan 0.000 0.474 97 A N 0.453 123.314 122.820 0.068 0.000 1.908 97 A HA -0.083 4.236 4.320 -0.000 0.000 0.218 97 A C 2.402 179.929 177.584 -0.096 0.000 1.181 97 A CA 1.999 54.010 52.037 -0.043 0.000 0.627 97 A CB -1.594 17.463 19.000 0.095 0.000 0.818 97 A HN 0.535 nan 8.150 nan 0.000 0.445 98 A N -0.388 122.420 122.820 -0.020 0.000 1.929 98 A HA 0.264 4.583 4.320 -0.000 0.000 0.216 98 A C 2.489 180.036 177.584 -0.061 0.000 1.176 98 A CA 1.799 53.831 52.037 -0.009 0.000 0.628 98 A CB -0.940 18.096 19.000 0.060 0.000 0.816 98 A HN 1.008 nan 8.150 nan 0.000 0.444 99 A N 0.117 122.879 122.820 -0.097 0.000 1.877 99 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 99 A C 2.512 179.985 177.584 -0.185 0.000 1.186 99 A CA 2.123 54.088 52.037 -0.121 0.000 0.620 99 A CB -1.086 17.860 19.000 -0.090 0.000 0.822 99 A HN 1.066 nan 8.150 nan 0.000 0.443 100 A N -0.235 122.371 122.820 -0.357 0.000 1.908 100 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 100 A C 1.937 179.424 177.584 -0.162 0.000 1.181 100 A CA 1.796 53.626 52.037 -0.346 0.000 0.627 100 A CB -0.594 18.067 19.000 -0.564 0.000 0.818 100 A HN 0.657 nan 8.150 nan 0.000 0.445 101 E N -0.230 119.898 120.200 -0.119 0.000 2.051 101 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 101 E C 0.590 177.172 176.600 -0.029 0.000 0.991 101 E CA 0.423 56.793 56.400 -0.051 0.000 0.799 101 E CB -0.317 29.369 29.700 -0.024 0.000 0.748 101 E HN 0.610 nan 8.360 nan 0.000 0.449 105 A N -0.340 122.487 122.820 0.012 0.000 2.167 105 A HA 0.467 4.786 4.320 -0.000 0.000 0.214 105 A C 1.866 179.462 177.584 0.020 0.000 1.151 105 A CA 1.593 53.640 52.037 0.017 0.000 0.735 105 A CB -0.454 18.559 19.000 0.021 0.000 0.802 105 A HN 2.228 nan 8.150 nan 0.000 0.467 106 G N -2.678 106.144 108.800 0.036 0.000 2.273 106 G HA2 0.245 4.205 3.960 -0.000 0.000 0.162 106 G HA3 0.245 4.205 3.960 -0.000 0.000 0.162 106 G C 0.372 175.328 174.900 0.094 0.000 1.006 106 G CA 0.014 45.150 45.100 0.061 0.000 0.704 106 G HN 1.305 nan 8.290 nan 0.000 0.487 107 A N 0.435 123.297 122.820 0.070 0.000 2.386 107 A HA 0.710 5.029 4.320 -0.000 0.000 0.248 107 A C 0.299 178.019 177.584 0.227 0.000 1.082 107 A CA 0.203 52.281 52.037 0.069 0.000 0.789 107 A CB 0.203 19.218 19.000 0.026 0.000 1.025 107 A HN 0.559 nan 8.150 nan 0.000 0.490 111 K N 2.225 122.577 120.400 -0.079 0.000 2.221 111 K HA 0.875 5.195 4.320 -0.000 0.000 0.258 111 K C -1.248 175.258 176.600 -0.156 0.000 0.944 111 K CA -0.790 55.449 56.287 -0.080 0.000 0.823 111 K CB 1.735 34.217 32.500 -0.031 0.000 1.113 111 K HN 0.976 nan 8.250 nan 0.000 0.431 112 L N 0.073 121.205 121.223 -0.153 0.000 2.371 112 L HA 0.622 4.962 4.340 -0.000 0.000 0.262 112 L C -0.895 175.953 176.870 -0.036 0.000 1.006 112 L CA -0.653 54.042 54.840 -0.242 0.000 0.818 112 L CB 1.814 43.727 42.059 -0.242 0.000 1.354 112 L HN 0.535 nan 8.230 nan 0.000 0.415 113 E N 0.528 120.794 120.200 0.109 0.000 2.202 113 E HA 0.819 5.169 4.350 -0.000 0.000 0.272 113 E C -0.376 176.287 176.600 0.106 0.000 0.951 113 E CA -0.728 55.718 56.400 0.078 0.000 0.813 113 E CB 1.908 31.636 29.700 0.046 0.000 1.151 113 E HN 1.135 nan 8.360 nan 0.000 0.398 114 G N 0.276 109.045 108.800 -0.052 0.000 2.348 114 G HA2 0.250 4.210 3.960 -0.000 0.000 0.606 114 G HA3 0.250 4.210 3.960 -0.000 0.000 0.606 114 G C -0.203 174.307 174.900 -0.651 0.000 1.466 114 G CA -0.593 44.254 45.100 -0.422 0.000 0.950 114 G HN 0.660 nan 8.290 nan 0.000 0.657 115 G N -1.126 106.770 108.800 -1.507 0.000 2.975 115 G HA2 0.535 4.495 3.960 -0.000 0.000 0.159 115 G HA3 0.535 4.495 3.960 -0.000 0.000 0.159 115 G C 1.549 176.074 174.900 -0.626 0.000 1.525 115 G CA 0.784 45.461 45.100 -0.705 0.000 1.075 115 G HN 1.405 nan 8.290 nan 0.000 0.574 116 V N 0.431 120.173 119.914 -0.286 0.000 2.568 116 V HA -0.027 4.093 4.120 -0.000 0.000 0.253 116 V C 1.614 177.637 176.094 -0.118 0.000 1.072 116 V CA 1.727 63.911 62.300 -0.193 0.000 1.084 116 V CB -1.380 30.439 31.823 -0.007 0.000 0.676 116 V HN 0.587 nan 8.190 nan 0.000 0.469 120 E N 0.572 120.770 120.200 -0.004 0.000 2.153 120 E HA -0.143 4.206 4.350 -0.000 0.000 0.194 120 E C 1.589 178.254 176.600 0.108 0.000 0.988 120 E CA 1.794 58.225 56.400 0.051 0.000 0.811 120 E CB -0.021 29.700 29.700 0.035 0.000 0.746 120 E HN 0.578 nan 8.360 nan 0.000 0.466 121 T N -0.271 114.351 114.554 0.114 0.000 2.812 121 T HA -0.088 4.261 4.350 -0.000 0.000 0.264 121 T C 1.817 176.652 174.700 0.225 0.000 1.042 121 T CA 1.466 63.670 62.100 0.174 0.000 1.140 121 T CB -0.318 68.656 68.868 0.177 0.000 0.870 121 T HN 0.199 nan 8.240 nan 0.000 0.445 122 T N 1.672 116.343 114.554 0.194 0.000 2.684 122 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 122 T C 1.913 176.710 174.700 0.162 0.000 1.036 122 T CA 1.395 63.607 62.100 0.186 0.000 1.148 122 T CB -0.237 68.785 68.868 0.256 0.000 0.863 122 T HN 0.507 nan 8.240 nan 0.000 0.436 123 E N -0.209 120.081 120.200 0.150 0.000 2.077 123 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 123 E C 1.982 178.669 176.600 0.143 0.000 0.989 123 E CA 0.901 57.373 56.400 0.121 0.000 0.800 123 E CB -0.231 29.527 29.700 0.098 0.000 0.746 123 E HN 0.484 nan 8.360 nan 0.000 0.452 124 F N 0.800 120.777 119.950 0.045 0.000 2.095 124 F HA -0.238 4.288 4.527 -0.000 0.000 0.298 124 F C 1.892 177.729 175.800 0.061 0.000 1.104 124 F CA 1.216 59.235 58.000 0.032 0.000 1.232 124 F CB -0.142 38.883 39.000 0.042 0.000 0.987 124 F HN 0.068 nan 8.300 nan 0.000 0.475 125 L N 0.154 121.526 121.223 0.249 0.000 2.023 125 L HA -0.107 4.232 4.340 -0.000 0.000 0.205 125 L C 1.541 178.472 176.870 0.102 0.000 1.073 125 L CA 1.271 56.245 54.840 0.223 0.000 0.745 125 L CB -1.511 40.696 42.059 0.247 0.000 0.900 125 L HN 0.300 nan 8.230 nan 0.000 0.435 129 G N 1.143 109.953 108.800 0.018 0.000 2.141 129 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.231 129 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.231 129 G C 0.000 174.927 174.900 0.045 0.000 0.984 129 G CA -0.002 45.115 45.100 0.029 0.000 0.660 129 G HN 0.195 nan 8.290 nan 0.000 0.525 130 I N 1.925 122.536 120.570 0.068 0.000 2.354 130 I HA 0.304 4.473 4.170 -0.000 0.000 0.286 130 I C -2.201 173.942 176.117 0.045 0.000 1.007 130 I CA -2.414 58.921 61.300 0.058 0.000 1.167 130 I CB 1.860 39.910 38.000 0.082 0.000 1.320 130 I HN -0.165 nan 8.210 nan 0.000 0.458 131 P HA 0.093 nan 4.420 nan 0.000 0.268 131 P C -0.741 176.570 177.300 0.018 0.000 1.204 131 P CA -0.033 63.080 63.100 0.023 0.000 0.768 131 P CB 0.769 32.482 31.700 0.021 0.000 0.842 132 V N 3.820 123.742 119.914 0.014 0.000 2.495 132 V HA 0.287 4.407 4.120 -0.000 0.000 0.298 132 V C -0.092 175.985 176.094 -0.029 0.000 1.031 132 V CA -0.498 61.800 62.300 -0.002 0.000 0.871 132 V CB 2.074 33.909 31.823 0.019 0.000 0.988 132 V HN 0.663 nan 8.190 nan 0.000 0.432 133 C N 5.719 124.987 119.300 -0.053 0.000 2.251 133 C HA 0.800 5.260 4.460 -0.000 0.000 0.323 133 C C 0.773 175.691 174.990 -0.120 0.000 1.241 133 C CA -0.636 58.337 59.018 -0.075 0.000 1.601 133 C CB -0.626 27.075 27.740 -0.066 0.000 2.251 133 C HN 1.031 nan 8.230 nan 0.000 0.488 134 A N 5.128 127.832 122.820 -0.192 0.000 2.309 134 A HA 0.369 4.689 4.320 -0.000 0.000 0.290 134 A C -0.288 177.180 177.584 -0.193 0.000 1.206 134 A CA -0.045 51.776 52.037 -0.360 0.000 0.850 134 A CB -0.090 18.387 19.000 -0.873 0.000 1.118 134 A HN 1.025 nan 8.150 nan 0.000 0.523 135 H N 3.323 122.260 119.070 -0.221 0.000 2.640 135 H HA 0.581 5.137 4.556 -0.000 0.000 0.297 135 H C -0.140 175.127 175.328 -0.102 0.000 1.073 135 H CA -0.713 55.262 56.048 -0.122 0.000 1.305 135 H CB 0.363 30.084 29.762 -0.068 0.000 1.404 135 H HN 0.736 nan 8.280 nan 0.000 0.459 136 I N 1.765 122.453 120.570 0.197 0.000 3.133 136 I HA 0.791 4.960 4.170 -0.000 0.000 0.311 136 I C 0.698 176.908 176.117 0.155 0.000 1.072 136 I CA -0.235 61.136 61.300 0.119 0.000 1.015 136 I CB 1.941 39.973 38.000 0.054 0.000 1.233 136 I HN 0.816 nan 8.210 nan 0.000 0.473 137 G N 2.078 110.938 108.800 0.099 0.000 2.596 137 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.258 137 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.258 137 G C -0.489 174.459 174.900 0.081 0.000 1.207 137 G CA 0.086 45.234 45.100 0.081 0.000 0.954 137 G HN 0.891 nan 8.290 nan 0.000 0.551 138 L N 2.841 124.107 121.223 0.073 0.000 2.385 138 L HA 0.539 4.879 4.340 -0.000 0.000 0.281 138 L C 0.933 177.816 176.870 0.022 0.000 1.106 138 L CA 0.432 55.302 54.840 0.049 0.000 0.856 138 L CB 0.298 42.378 42.059 0.035 0.000 1.186 138 L HN 0.911 nan 8.230 nan 0.000 0.453 139 T N 2.169 116.697 114.554 -0.044 0.000 2.947 139 T HA 0.366 4.716 4.350 -0.000 0.000 0.337 139 T C -1.812 172.825 174.700 -0.104 0.000 1.139 139 T CA -1.946 60.035 62.100 -0.197 0.000 0.992 139 T CB 1.201 70.007 68.868 -0.103 0.000 1.043 139 T HN 0.388 nan 8.240 nan 0.000 0.498 140 P HA -0.136 nan 4.420 nan 0.000 0.220 140 P C 1.428 178.679 177.300 -0.081 0.000 1.144 140 P CA 1.014 64.069 63.100 -0.074 0.000 0.800 140 P CB 0.114 31.791 31.700 -0.037 0.000 0.772 141 Q N -0.700 119.081 119.800 -0.031 0.000 2.291 141 Q HA -0.045 4.295 4.340 -0.000 0.000 0.205 141 Q C 1.143 177.100 176.000 -0.071 0.000 0.970 141 Q CA 1.363 57.156 55.803 -0.016 0.000 0.876 141 Q CB -0.257 28.606 28.738 0.208 0.000 0.935 141 Q HN 0.327 nan 8.270 nan 0.000 0.455 142 S N -0.813 114.882 115.700 -0.009 0.000 2.552 142 S HA 0.129 4.599 4.470 -0.000 0.000 0.246 142 S C 1.170 175.742 174.600 -0.046 0.000 1.019 142 S CA -0.375 57.832 58.200 0.011 0.000 1.045 142 S CB 0.695 63.943 63.200 0.079 0.000 0.784 142 S HN 0.122 nan 8.310 nan 0.000 0.453 143 V N 1.098 120.917 119.914 -0.157 0.000 2.392 143 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 143 V C 1.554 177.454 176.094 -0.322 0.000 1.059 143 V CA 1.961 64.092 62.300 -0.282 0.000 1.051 143 V CB -0.727 30.822 31.823 -0.457 0.000 0.658 143 V HN 0.668 nan 8.190 nan 0.000 0.455 144 F N 0.558 120.459 119.950 -0.082 0.000 2.325 144 F HA 0.280 4.807 4.527 -0.000 0.000 0.299 144 F C 1.544 177.316 175.800 -0.047 0.000 1.090 144 F CA 0.501 58.461 58.000 -0.067 0.000 1.392 144 F CB -0.570 38.379 39.000 -0.085 0.000 1.053 144 F HN 0.229 nan 8.300 nan 0.000 0.521 159 Q N 1.215 121.032 119.800 0.027 0.000 2.119 159 Q HA 0.113 4.453 4.340 -0.000 0.000 0.201 159 Q C 1.943 177.964 176.000 0.034 0.000 0.972 159 Q CA 2.732 58.551 55.803 0.027 0.000 0.847 159 Q CB -0.503 28.249 28.738 0.024 0.000 0.903 159 Q HN 0.835 nan 8.270 nan 0.000 0.433 160 A N 0.042 122.889 122.820 0.044 0.000 1.898 160 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 160 A C 2.064 179.685 177.584 0.061 0.000 1.181 160 A CA 1.352 53.425 52.037 0.059 0.000 0.620 160 A CB -0.800 18.245 19.000 0.076 0.000 0.819 160 A HN 0.472 nan 8.150 nan 0.000 0.442 161 L N -0.800 120.456 121.223 0.054 0.000 2.056 161 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 161 L C 2.240 179.134 176.870 0.041 0.000 1.078 161 L CA 1.205 56.075 54.840 0.051 0.000 0.749 161 L CB -0.202 41.882 42.059 0.042 0.000 0.901 161 L HN 0.296 nan 8.230 nan 0.000 0.433 162 L N -0.016 121.227 121.223 0.033 0.000 2.046 162 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 162 L C 2.340 179.226 176.870 0.026 0.000 1.077 162 L CA 1.679 56.535 54.840 0.026 0.000 0.747 162 L CB -1.483 40.588 42.059 0.021 0.000 0.896 162 L HN 0.450 nan 8.230 nan 0.000 0.432 163 N N 0.281 118.997 118.700 0.026 0.000 2.104 163 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 163 N C 1.420 176.934 175.510 0.007 0.000 1.024 163 N CA 1.462 54.523 53.050 0.018 0.000 0.853 163 N CB -0.257 38.246 38.487 0.027 0.000 1.008 163 N HN 0.357 nan 8.380 nan 0.000 0.424 164 D N 1.046 121.459 120.400 0.022 0.000 2.097 164 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 164 D C 1.901 178.249 176.300 0.079 0.000 0.989 164 D CA 1.249 55.260 54.000 0.018 0.000 0.827 164 D CB -0.452 40.378 40.800 0.050 0.000 0.966 164 D HN 0.211 nan 8.370 nan 0.000 0.456 165 A N 1.305 124.172 122.820 0.079 0.000 1.873 165 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 165 A C 2.103 179.726 177.584 0.066 0.000 1.193 165 A CA 2.015 54.100 52.037 0.080 0.000 0.629 165 A CB -0.543 18.483 19.000 0.043 0.000 0.826 165 A HN 0.174 nan 8.150 nan 0.000 0.447 166 K N -0.532 119.886 120.400 0.031 0.000 2.026 166 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 166 K C 2.377 178.976 176.600 -0.002 0.000 1.048 166 K CA 1.152 57.449 56.287 0.016 0.000 0.929 166 K CB -0.396 32.108 32.500 0.007 0.000 0.713 166 K HN 0.453 nan 8.250 nan 0.000 0.439 167 A N 1.621 124.414 122.820 -0.045 0.000 1.892 167 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 167 A C 1.940 179.443 177.584 -0.136 0.000 1.188 167 A CA 1.675 53.639 52.037 -0.122 0.000 0.631 167 A CB -0.852 18.016 19.000 -0.220 0.000 0.822 167 A HN 0.317 nan 8.150 nan 0.000 0.447 168 H N -1.034 118.019 119.070 -0.027 0.000 2.357 168 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 168 H C 2.003 177.325 175.328 -0.010 0.000 1.082 168 H CA 1.766 57.800 56.048 -0.023 0.000 1.342 168 H CB -0.341 29.400 29.762 -0.035 0.000 1.389 168 H HN 0.582 nan 8.280 nan 0.000 0.511 169 D N 0.826 121.291 120.400 0.108 0.000 2.104 169 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 169 D C 1.943 178.265 176.300 0.038 0.000 0.994 169 D CA 1.584 55.619 54.000 0.058 0.000 0.830 169 D CB -0.339 40.484 40.800 0.038 0.000 0.959 169 D HN 0.358 nan 8.370 nan 0.000 0.452 170 D N -0.747 119.667 120.400 0.024 0.000 2.144 170 D HA -0.085 4.554 4.640 -0.000 0.000 0.199 170 D C 1.733 178.044 176.300 0.017 0.000 0.984 170 D CA 1.613 55.620 54.000 0.013 0.000 0.834 170 D CB -0.204 40.596 40.800 -0.000 0.000 0.955 170 D HN 0.202 nan 8.370 nan 0.000 0.465 171 A N -0.881 121.953 122.820 0.024 0.000 2.167 171 A HA 0.384 4.704 4.320 -0.000 0.000 0.214 171 A C 1.877 179.491 177.584 0.051 0.000 1.151 171 A CA 1.080 53.140 52.037 0.037 0.000 0.735 171 A CB -0.469 18.558 19.000 0.045 0.000 0.802 171 A HN 0.587 nan 8.150 nan 0.000 0.467 172 G N -2.225 106.605 108.800 0.049 0.000 2.138 172 G HA2 0.185 4.144 3.960 -0.000 0.000 0.193 172 G HA3 0.185 4.144 3.960 -0.000 0.000 0.193 172 G C 0.355 175.282 174.900 0.046 0.000 0.998 172 G CA 0.091 45.216 45.100 0.040 0.000 0.668 172 G HN 1.536 nan 8.290 nan 0.000 0.516 173 A N 0.037 122.895 122.820 0.064 0.000 2.565 173 A HA 0.665 4.985 4.320 -0.000 0.000 0.237 173 A C 1.728 179.324 177.584 0.019 0.000 1.053 173 A CA 1.230 53.293 52.037 0.044 0.000 0.755 173 A CB 0.390 19.413 19.000 0.038 0.000 0.980 173 A HN 1.829 nan 8.150 nan 0.000 0.506 174 A N 2.404 125.228 122.820 0.007 0.000 1.930 174 A HA 0.409 4.729 4.320 -0.000 0.000 0.215 174 A C 0.744 178.323 177.584 -0.008 0.000 1.176 174 A CA 1.494 53.532 52.037 0.002 0.000 0.632 174 A CB -0.070 18.932 19.000 0.002 0.000 0.819 174 A HN 1.032 nan 8.150 nan 0.000 0.445 175 V N -0.613 119.287 119.914 -0.022 0.000 2.971 175 V HA 0.447 4.567 4.120 -0.000 0.000 0.309 175 V C -1.156 174.905 176.094 -0.056 0.000 1.130 175 V CA -0.678 61.602 62.300 -0.034 0.000 0.964 175 V CB 2.085 33.885 31.823 -0.040 0.000 1.029 175 V HN -0.024 nan 8.190 nan 0.000 0.427 176 V N 4.726 124.607 119.914 -0.055 0.000 2.378 176 V HA 0.527 4.647 4.120 -0.000 0.000 0.288 176 V C -0.196 175.848 176.094 -0.083 0.000 1.016 176 V CA -0.261 61.996 62.300 -0.070 0.000 0.840 176 V CB 1.491 33.292 31.823 -0.036 0.000 0.994 176 V HN 0.726 nan 8.190 nan 0.000 0.431 180 C N 2.603 121.760 119.300 -0.240 0.000 3.442 180 C HA -0.090 4.370 4.460 -0.000 0.000 0.288 180 C C -0.005 174.946 174.990 -0.064 0.000 1.238 180 C CA 0.560 59.477 59.018 -0.168 0.000 2.320 180 C CB -2.555 25.120 27.740 -0.109 0.000 1.459 180 C HN 0.408 nan 8.230 nan 0.000 0.544 181 V N 2.404 122.282 119.914 -0.060 0.000 2.735 181 V HA 0.452 4.571 4.120 -0.000 0.000 0.310 181 V C 0.461 176.545 176.094 -0.017 0.000 1.061 181 V CA -0.802 61.483 62.300 -0.024 0.000 0.913 181 V CB 1.975 33.786 31.823 -0.021 0.000 1.005 181 V HN 0.441 nan 8.190 nan 0.000 0.428 182 L N 3.386 124.608 121.223 -0.003 0.000 2.667 182 L HA -0.048 4.292 4.340 -0.000 0.000 0.278 182 L C 1.897 178.763 176.870 -0.006 0.000 1.217 182 L CA 0.595 55.436 54.840 0.001 0.000 0.935 182 L CB 0.213 42.276 42.059 0.006 0.000 1.193 182 L HN 0.963 nan 8.230 nan 0.000 0.493 183 A N 3.286 126.101 122.820 -0.008 0.000 1.927 183 A HA -0.270 4.049 4.320 -0.000 0.000 0.220 183 A C 2.369 179.947 177.584 -0.010 0.000 1.185 183 A CA 2.163 54.192 52.037 -0.014 0.000 0.639 183 A CB -0.634 18.358 19.000 -0.014 0.000 0.820 183 A HN 0.890 nan 8.150 nan 0.000 0.451 184 E N -0.763 119.434 120.200 -0.005 0.000 2.153 184 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 184 E C 1.943 178.541 176.600 -0.002 0.000 0.988 184 E CA 1.527 57.925 56.400 -0.003 0.000 0.811 184 E CB -0.733 28.967 29.700 -0.000 0.000 0.746 184 E HN 0.646 nan 8.360 nan 0.000 0.466 185 L N 0.017 121.240 121.223 -0.001 0.000 2.131 185 L HA 0.334 4.674 4.340 -0.000 0.000 0.206 185 L C 2.737 179.606 176.870 -0.002 0.000 1.087 185 L CA 1.909 56.749 54.840 0.001 0.000 0.767 185 L CB -0.524 41.538 42.059 0.005 0.000 0.917 185 L HN 0.297 nan 8.230 nan 0.000 0.441 186 A N -0.400 122.415 122.820 -0.008 0.000 1.933 186 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 186 A C 2.431 180.007 177.584 -0.012 0.000 1.175 186 A CA 1.933 53.962 52.037 -0.014 0.000 0.628 186 A CB -0.584 18.402 19.000 -0.025 0.000 0.814 186 A HN 0.505 nan 8.150 nan 0.000 0.444 187 K N -0.042 120.351 120.400 -0.011 0.000 2.002 187 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 187 K C 2.197 178.794 176.600 -0.005 0.000 1.048 187 K CA 1.859 58.140 56.287 -0.009 0.000 0.930 187 K CB -0.234 32.261 32.500 -0.008 0.000 0.714 187 K HN 0.414 nan 8.250 nan 0.000 0.438 188 K N 0.352 120.750 120.400 -0.002 0.000 2.032 188 K HA -0.138 4.181 4.320 -0.000 0.000 0.209 188 K C 1.913 178.514 176.600 0.001 0.000 1.048 188 K CA 1.604 57.892 56.287 0.001 0.000 0.927 188 K CB -0.037 32.465 32.500 0.003 0.000 0.712 188 K HN 0.037 nan 8.250 nan 0.000 0.441 189 V N 0.955 120.869 119.914 0.001 0.000 2.287 189 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 189 V C 2.189 178.283 176.094 -0.000 0.000 1.053 189 V CA 2.369 64.671 62.300 0.003 0.000 1.027 189 V CB -0.701 31.124 31.823 0.003 0.000 0.646 189 V HN 0.483 nan 8.190 nan 0.000 0.447 190 T N -0.281 114.269 114.554 -0.005 0.000 2.803 190 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 190 T C 1.724 176.421 174.700 -0.004 0.000 1.052 190 T CA 1.719 63.814 62.100 -0.007 0.000 1.136 190 T CB -0.246 68.615 68.868 -0.012 0.000 0.864 190 T HN 0.643 nan 8.240 nan 0.000 0.467 191 E N 0.332 120.530 120.200 -0.003 0.000 2.216 191 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 191 E C 2.241 178.842 176.600 0.001 0.000 0.988 191 E CA 1.005 57.404 56.400 -0.001 0.000 0.834 191 E CB -0.050 29.649 29.700 -0.001 0.000 0.772 191 E HN 0.396 nan 8.360 nan 0.000 0.479 192 T N 0.985 115.541 114.554 0.003 0.000 2.937 192 T HA -0.023 4.327 4.350 -0.000 0.000 0.260 192 T C 1.049 175.752 174.700 0.006 0.000 1.051 192 T CA 0.569 62.672 62.100 0.005 0.000 1.141 192 T CB -0.015 68.857 68.868 0.007 0.000 0.879 192 T HN 0.075 nan 8.240 nan 0.000 0.459 193 V N 1.260 121.178 119.914 0.007 0.000 2.686 193 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 193 V C 1.430 177.527 176.094 0.006 0.000 1.057 193 V CA -0.258 62.047 62.300 0.009 0.000 1.012 193 V CB 1.456 33.286 31.823 0.012 0.000 1.006 193 V HN 0.287 nan 8.190 nan 0.000 0.477 194 S N 2.436 118.140 115.700 0.007 0.000 2.414 194 S HA -0.051 4.419 4.470 -0.000 0.000 0.227 194 S C 1.026 175.627 174.600 0.003 0.000 1.022 194 S CA 0.506 58.709 58.200 0.005 0.000 0.958 194 S CB -0.769 62.434 63.200 0.006 0.000 0.797 194 S HN 1.409 nan 8.310 nan 0.000 0.493 195 C N 1.594 120.896 119.300 0.004 0.000 2.520 195 C HA 0.735 5.194 4.460 -0.000 0.000 0.376 195 C C -2.594 172.393 174.990 -0.005 0.000 1.268 195 C CA -2.584 56.434 59.018 0.000 0.000 2.414 195 C CB 0.050 27.791 27.740 0.002 0.000 2.521 195 C HN 0.238 nan 8.230 nan 0.000 0.618 196 P HA 0.296 nan 4.420 nan 0.000 0.269 196 P C 0.059 177.346 177.300 -0.021 0.000 1.215 196 P CA 0.562 63.654 63.100 -0.014 0.000 0.780 196 P CB 0.439 32.130 31.700 -0.015 0.000 0.898 197 T N -0.515 114.025 114.554 -0.024 0.000 2.912 197 T HA 0.724 5.074 4.350 -0.000 0.000 0.288 197 T C -0.459 174.218 174.700 -0.038 0.000 1.030 197 T CA -0.716 61.364 62.100 -0.033 0.000 1.020 197 T CB 0.780 69.630 68.868 -0.030 0.000 1.056 197 T HN 0.076 nan 8.240 nan 0.000 0.480 198 I N 1.435 121.973 120.570 -0.054 0.000 2.533 198 I HA 0.629 4.798 4.170 -0.000 0.000 0.290 198 I C 0.558 176.632 176.117 -0.073 0.000 1.056 198 I CA -0.514 60.754 61.300 -0.054 0.000 1.057 198 I CB 1.423 39.386 38.000 -0.061 0.000 1.240 198 I HN 1.069 nan 8.210 nan 0.000 0.423 199 G N 5.373 114.142 108.800 -0.052 0.000 2.511 199 G HA2 0.828 4.788 3.960 -0.000 0.000 0.318 199 G HA3 0.828 4.788 3.960 -0.000 0.000 0.318 199 G C -1.385 173.482 174.900 -0.056 0.000 1.210 199 G CA -0.582 44.476 45.100 -0.071 0.000 0.969 199 G HN 0.541 nan 8.290 nan 0.000 0.484 200 I N 0.340 120.839 120.570 -0.118 0.000 2.586 200 I HA 0.472 4.641 4.170 -0.000 0.000 0.281 200 I C 0.535 176.406 176.117 -0.409 0.000 1.145 200 I CA 0.389 61.594 61.300 -0.158 0.000 1.073 200 I CB 0.831 38.749 38.000 -0.136 0.000 1.238 200 I HN 1.307 nan 8.210 nan 0.000 0.461 201 G N 4.807 113.401 108.800 -0.344 0.000 2.198 201 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 201 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 201 G C 0.380 175.168 174.900 -0.188 0.000 1.042 201 G CA 0.340 45.206 45.100 -0.390 0.000 0.791 201 G HN 1.303 nan 8.290 nan 0.000 0.502 202 A N -1.004 121.743 122.820 -0.122 0.000 2.600 202 A HA 0.791 5.111 4.320 -0.000 0.000 0.252 202 A C 1.727 179.278 177.584 -0.056 0.000 1.200 202 A CA 1.384 53.373 52.037 -0.080 0.000 0.981 202 A CB 0.333 19.284 19.000 -0.082 0.000 1.207 202 A HN 2.585 nan 8.150 nan 0.000 0.577 203 G N -1.574 107.190 108.800 -0.060 0.000 2.655 203 G HA2 0.328 4.288 3.960 -0.000 0.000 0.680 203 G HA3 0.328 4.288 3.960 -0.000 0.000 0.680 203 G C 0.576 175.432 174.900 -0.072 0.000 1.302 203 G CA -0.276 44.789 45.100 -0.059 0.000 0.872 203 G HN 1.464 nan 8.290 nan 0.000 0.540 204 A N -1.073 121.709 122.820 -0.064 0.000 2.348 204 A HA 0.421 4.741 4.320 -0.000 0.000 0.224 204 A C 1.427 178.991 177.584 -0.034 0.000 1.227 204 A CA 1.379 53.383 52.037 -0.056 0.000 0.885 204 A CB 0.072 19.040 19.000 -0.053 0.000 0.933 204 A HN 0.553 nan 8.150 nan 0.000 0.506 205 D N -0.108 120.274 120.400 -0.030 0.000 2.349 205 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 205 D C 0.314 176.601 176.300 -0.022 0.000 1.029 205 D CA 0.282 54.269 54.000 -0.022 0.000 0.879 205 D CB -0.234 40.556 40.800 -0.017 0.000 0.906 205 D HN 0.356 nan 8.370 nan 0.000 0.528 206 C N 0.956 120.240 119.300 -0.027 0.000 2.500 206 C HA 0.099 4.559 4.460 -0.000 0.000 0.367 206 C C 1.832 176.808 174.990 -0.022 0.000 1.283 206 C CA -0.772 58.230 59.018 -0.026 0.000 2.456 206 C CB 1.127 28.847 27.740 -0.033 0.000 2.457 206 C HN 0.279 nan 8.230 nan 0.000 0.632 207 D N 0.140 120.527 120.400 -0.022 0.000 2.371 207 D HA 0.179 4.819 4.640 -0.000 0.000 0.221 207 D C 0.781 177.069 176.300 -0.021 0.000 0.986 207 D CA 0.908 54.897 54.000 -0.020 0.000 0.899 207 D CB 0.120 40.909 40.800 -0.018 0.000 0.902 207 D HN 0.824 nan 8.370 nan 0.000 0.530 208 G N -0.723 108.066 108.800 -0.020 0.000 2.550 208 G HA2 0.406 4.366 3.960 -0.000 0.000 0.293 208 G HA3 0.406 4.366 3.960 -0.000 0.000 0.293 208 G C -1.620 173.282 174.900 0.004 0.000 1.402 208 G CA -0.610 44.481 45.100 -0.015 0.000 0.784 208 G HN -0.218 nan 8.290 nan 0.000 0.482 209 Q N -1.048 118.773 119.800 0.035 0.000 2.451 209 Q HA 0.764 5.104 4.340 -0.000 0.000 0.281 209 Q C -1.193 174.910 176.000 0.171 0.000 1.099 209 Q CA -0.921 54.949 55.803 0.112 0.000 0.806 209 Q CB 2.669 31.528 28.738 0.201 0.000 1.419 209 Q HN 0.852 nan 8.270 nan 0.000 0.427 210 V N 1.945 121.965 119.914 0.176 0.000 2.971 210 V HA 0.708 4.828 4.120 -0.000 0.000 0.309 210 V C -1.690 174.486 176.094 0.136 0.000 1.130 210 V CA -0.542 61.837 62.300 0.132 0.000 0.964 210 V CB 2.196 34.033 31.823 0.023 0.000 1.029 210 V HN 0.666 nan 8.190 nan 0.000 0.427 211 L N 5.001 126.237 121.223 0.022 0.000 2.465 211 L HA 0.588 4.928 4.340 -0.000 0.000 0.257 211 L C -0.356 176.484 176.870 -0.050 0.000 0.988 211 L CA -0.803 54.041 54.840 0.006 0.000 0.827 211 L CB 2.323 44.317 42.059 -0.108 0.000 1.397 211 L HN 0.467 nan 8.230 nan 0.000 0.410 218 G N 1.540 110.337 108.800 -0.005 0.000 2.295 218 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.287 218 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.287 218 G C 0.591 175.457 174.900 -0.057 0.000 1.055 218 G CA 0.437 45.541 45.100 0.006 0.000 0.922 218 G HN 0.228 nan 8.290 nan 0.000 0.503 219 I N -1.089 119.376 120.570 -0.175 0.000 2.761 219 I HA 0.195 4.365 4.170 -0.000 0.000 0.261 219 I C 1.200 177.061 176.117 -0.426 0.000 1.198 219 I CA 0.430 61.515 61.300 -0.358 0.000 1.482 219 I CB -0.794 36.883 38.000 -0.538 0.000 1.100 219 I HN 0.268 nan 8.210 nan 0.000 0.445 220 F N 3.156 123.124 119.950 0.031 0.000 2.421 220 F HA 0.437 4.964 4.527 -0.000 0.000 0.337 220 F C -1.527 174.278 175.800 0.008 0.000 1.105 220 F CA -2.288 55.723 58.000 0.018 0.000 1.049 220 F CB 0.109 39.115 39.000 0.011 0.000 1.139 220 F HN -0.111 nan 8.300 nan 0.000 0.479 221 P HA 0.411 nan 4.420 nan 0.000 0.274 221 P C 0.022 177.374 177.300 0.087 0.000 1.237 221 P CA -0.037 63.124 63.100 0.101 0.000 0.793 221 P CB 0.937 32.683 31.700 0.077 0.000 0.977 222 G N 0.633 109.464 108.800 0.052 0.000 2.781 222 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.683 222 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.683 222 G C -0.667 174.251 174.900 0.030 0.000 1.390 222 G CA -0.609 44.511 45.100 0.032 0.000 0.850 222 G HN 0.697 nan 8.290 nan 0.000 0.557 223 K N 0.357 120.764 120.400 0.012 0.000 2.455 223 K HA 0.457 4.776 4.320 -0.000 0.000 0.269 223 K C 1.262 177.861 176.600 -0.000 0.000 0.972 223 K CA 1.010 57.300 56.287 0.005 0.000 0.938 223 K CB 0.112 32.608 32.500 -0.007 0.000 0.931 223 K HN 0.726 nan 8.250 nan 0.000 0.507 224 T N 0.705 115.256 114.554 -0.004 0.000 2.912 224 T HA 0.536 4.886 4.350 -0.000 0.000 0.280 224 T C 0.002 174.642 174.700 -0.098 0.000 0.989 224 T CA -0.744 61.342 62.100 -0.024 0.000 0.995 224 T CB 1.405 70.277 68.868 0.007 0.000 1.077 224 T HN 0.612 nan 8.240 nan 0.000 0.531 225 A N 0.985 123.679 122.820 -0.210 0.000 2.492 225 A HA 0.157 4.477 4.320 -0.000 0.000 0.236 225 A C 1.713 179.086 177.584 -0.352 0.000 1.078 225 A CA -0.098 51.689 52.037 -0.416 0.000 0.773 225 A CB -0.102 18.368 19.000 -0.884 0.000 1.023 225 A HN 0.988 nan 8.150 nan 0.000 0.504 226 K N 0.326 120.550 120.400 -0.294 0.000 2.103 226 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 226 K C 1.014 177.676 176.600 0.103 0.000 1.048 226 K CA 2.155 58.408 56.287 -0.057 0.000 0.930 226 K CB -0.365 32.147 32.500 0.021 0.000 0.716 226 K HN 0.832 nan 8.250 nan 0.000 0.444 227 F N -0.330 119.743 119.950 0.205 0.000 2.773 227 F HA 0.283 4.809 4.527 -0.000 0.000 0.304 227 F C -0.067 175.906 175.800 0.288 0.000 1.129 227 F CA -0.815 57.331 58.000 0.244 0.000 1.378 227 F CB -0.245 38.839 39.000 0.140 0.000 1.095 227 F HN -0.342 nan 8.300 nan 0.000 0.565 228 V N 1.529 121.518 119.914 0.126 0.000 2.547 228 V HA 0.378 4.497 4.120 -0.000 0.000 0.299 228 V C -0.339 175.835 176.094 0.133 0.000 1.040 228 V CA -1.178 61.226 62.300 0.173 0.000 0.913 228 V CB 1.803 33.628 31.823 0.004 0.000 0.992 228 V HN 0.231 nan 8.190 nan 0.000 0.449 229 K N 3.169 123.584 120.400 0.026 0.000 2.345 229 K HA 0.366 4.686 4.320 -0.000 0.000 0.255 229 K C -0.442 176.102 176.600 -0.094 0.000 0.934 229 K CA -0.677 55.556 56.287 -0.091 0.000 0.801 229 K CB 1.257 33.534 32.500 -0.371 0.000 1.137 229 K HN 0.705 nan 8.250 nan 0.000 0.424 230 N N 4.722 123.364 118.700 -0.097 0.000 2.405 230 N HA 0.090 4.830 4.740 -0.000 0.000 0.260 230 N C -1.107 174.325 175.510 -0.131 0.000 1.152 230 N CA 0.134 53.159 53.050 -0.041 0.000 0.948 230 N CB 0.042 38.520 38.487 -0.015 0.000 1.111 230 N HN 0.363 nan 8.380 nan 0.000 0.485 234 G N 2.221 110.938 108.800 -0.137 0.000 2.176 234 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 234 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 234 G C -0.193 174.409 174.900 -0.497 0.000 0.979 234 G CA 0.671 45.581 45.100 -0.317 0.000 0.641 234 G HN 1.073 nan 8.290 nan 0.000 0.530 235 H N -0.259 118.822 119.070 0.018 0.000 2.747 235 H HA 0.559 5.115 4.556 -0.000 0.000 0.371 235 H C -0.186 175.152 175.328 0.016 0.000 1.161 235 H CA -0.342 55.720 56.048 0.024 0.000 1.167 235 H CB 1.633 31.420 29.762 0.041 0.000 1.732 235 H HN 0.166 nan 8.280 nan 0.000 0.544 236 D N 0.507 120.989 120.400 0.138 0.000 2.559 236 D HA 0.093 4.733 4.640 -0.000 0.000 0.234 236 D C -0.563 175.774 176.300 0.061 0.000 1.226 236 D CA -0.317 53.727 54.000 0.073 0.000 0.830 236 D CB 0.281 41.107 40.800 0.043 0.000 1.028 236 D HN 0.381 nan 8.370 nan 0.000 0.492 237 S N -1.637 114.109 115.700 0.076 0.000 2.548 237 S HA 0.233 4.703 4.470 -0.000 0.000 0.278 237 S C 0.605 175.221 174.600 0.026 0.000 1.150 237 S CA -0.655 57.567 58.200 0.036 0.000 0.907 237 S CB 1.500 64.712 63.200 0.019 0.000 1.108 237 S HN -0.191 nan 8.310 nan 0.000 0.459 238 V N 2.947 122.871 119.914 0.016 0.000 2.343 238 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 238 V C 2.963 179.048 176.094 -0.016 0.000 1.051 238 V CA 2.280 64.592 62.300 0.019 0.000 1.036 238 V CB -1.005 30.856 31.823 0.063 0.000 0.654 238 V HN 0.963 nan 8.190 nan 0.000 0.451 239 Q N 1.292 121.076 119.800 -0.026 0.000 2.135 239 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 239 Q C 2.238 178.194 176.000 -0.072 0.000 0.981 239 Q CA 2.291 58.069 55.803 -0.043 0.000 0.856 239 Q CB -1.084 27.631 28.738 -0.038 0.000 0.902 239 Q HN 0.586 nan 8.270 nan 0.000 0.425 240 A N 1.577 124.346 122.820 -0.084 0.000 1.929 240 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 240 A C 2.462 179.810 177.584 -0.394 0.000 1.176 240 A CA 1.710 53.647 52.037 -0.166 0.000 0.628 240 A CB -0.701 18.257 19.000 -0.070 0.000 0.816 240 A HN 0.474 nan 8.150 nan 0.000 0.444 241 A N -0.525 122.111 122.820 -0.308 0.000 1.933 241 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 241 A C 2.163 179.659 177.584 -0.146 0.000 1.175 241 A CA 1.810 53.695 52.037 -0.253 0.000 0.628 241 A CB -0.695 18.295 19.000 -0.017 0.000 0.814 241 A HN 0.369 nan 8.150 nan 0.000 0.444 242 V N -0.468 119.367 119.914 -0.132 0.000 2.488 242 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 242 V C 2.528 178.563 176.094 -0.098 0.000 1.046 242 V CA 1.776 64.004 62.300 -0.120 0.000 1.053 242 V CB -0.743 31.028 31.823 -0.086 0.000 0.679 242 V HN 0.494 nan 8.190 nan 0.000 0.458 243 R N 0.263 120.698 120.500 -0.107 0.000 2.105 243 R HA -0.149 4.190 4.340 -0.000 0.000 0.239 243 R C 2.415 178.663 176.300 -0.087 0.000 1.135 243 R CA 1.534 57.582 56.100 -0.086 0.000 0.967 243 R CB -0.522 29.734 30.300 -0.074 0.000 0.861 243 R HN 0.538 nan 8.270 nan 0.000 0.442 244 A N 0.244 123.006 122.820 -0.096 0.000 1.933 244 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 244 A C 1.944 179.503 177.584 -0.041 0.000 1.175 244 A CA 1.197 53.258 52.037 0.041 0.000 0.628 244 A CB -0.686 18.423 19.000 0.183 0.000 0.814 244 A HN 0.484 nan 8.150 nan 0.000 0.444 245 Y N 1.005 120.962 120.300 -0.573 0.000 2.114 245 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 245 Y C 2.266 177.876 175.900 -0.483 0.000 1.143 245 Y CA 2.037 59.434 58.100 -1.171 0.000 1.135 245 Y CB -0.609 37.135 38.460 -1.194 0.000 0.980 245 Y HN 0.055 nan 8.280 nan 0.000 0.499 246 V N 0.941 120.605 119.914 -0.417 0.000 2.287 246 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 246 V C 2.746 178.685 176.094 -0.259 0.000 1.053 246 V CA 2.014 64.100 62.300 -0.355 0.000 1.027 246 V CB -1.836 29.900 31.823 -0.145 0.000 0.646 246 V HN 0.593 nan 8.190 nan 0.000 0.447 247 A N -0.295 122.434 122.820 -0.151 0.000 1.877 247 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 247 A C 2.196 179.760 177.584 -0.032 0.000 1.186 247 A CA 1.770 53.770 52.037 -0.062 0.000 0.620 247 A CB -0.487 18.511 19.000 -0.004 0.000 0.822 247 A HN 0.617 nan 8.150 nan 0.000 0.443 248 E N -0.259 119.945 120.200 0.005 0.000 2.204 248 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 248 E C 1.955 178.592 176.600 0.062 0.000 0.989 248 E CA 1.115 57.584 56.400 0.116 0.000 0.824 248 E CB -0.241 29.662 29.700 0.339 0.000 0.756 248 E HN 0.433 nan 8.360 nan 0.000 0.477 249 V N 1.580 121.414 119.914 -0.132 0.000 2.307 249 V HA -0.229 3.890 4.120 -0.000 0.000 0.245 249 V C 2.137 178.187 176.094 -0.073 0.000 1.045 249 V CA 1.679 63.897 62.300 -0.138 0.000 1.024 249 V CB -0.280 31.300 31.823 -0.405 0.000 0.651 249 V HN 0.164 nan 8.190 nan 0.000 0.449 250 K N 0.225 120.572 120.400 -0.090 0.000 2.103 250 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 250 K C 2.189 178.778 176.600 -0.018 0.000 1.052 250 K CA 1.252 57.508 56.287 -0.052 0.000 0.945 250 K CB -0.321 32.145 32.500 -0.057 0.000 0.722 250 K HN 0.447 nan 8.250 nan 0.000 0.443 251 A N 1.214 124.033 122.820 -0.000 0.000 2.121 251 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 251 A C 0.528 178.130 177.584 0.029 0.000 1.154 251 A CA 1.075 53.125 52.037 0.022 0.000 0.679 251 A CB -0.156 18.870 19.000 0.043 0.000 0.795 251 A HN 0.326 nan 8.150 nan 0.000 0.458 252 K N -2.362 118.057 120.400 0.031 0.000 3.423 252 K HA -0.162 4.157 4.320 -0.000 0.000 0.306 252 K C 0.945 177.579 176.600 0.057 0.000 1.331 252 K CA 1.094 57.399 56.287 0.030 0.000 0.905 252 K CB -2.551 29.957 32.500 0.014 0.000 1.332 252 K HN 0.784 nan 8.250 nan 0.000 0.473 253 T N -1.787 112.828 114.554 0.102 0.000 3.014 253 T HA 0.059 4.408 4.350 -0.000 0.000 0.263 253 T C 0.461 175.291 174.700 0.217 0.000 1.078 253 T CA 0.453 62.638 62.100 0.141 0.000 1.135 253 T CB -0.053 68.909 68.868 0.156 0.000 0.895 253 T HN 0.246 nan 8.240 nan 0.000 0.480 254 F N 3.946 123.960 119.950 0.107 0.000 2.507 254 F HA 0.566 5.093 4.527 -0.001 0.000 0.325 254 F C -2.715 173.136 175.800 0.084 0.000 1.116 254 F CA -2.868 55.217 58.000 0.141 0.000 0.930 254 F CB 1.920 41.048 39.000 0.212 0.000 1.146 254 F HN -0.179 nan 8.300 nan 0.000 0.447 255 P HA 0.311 nan 4.420 nan 0.000 0.277 255 P C -1.112 176.050 177.300 -0.229 0.000 1.240 255 P CA -0.198 62.199 63.100 -1.172 0.000 0.798 255 P CB 1.408 32.599 31.700 -0.847 0.000 0.979 256 A N 2.234 125.158 122.820 0.172 0.000 2.301 256 A HA 0.547 4.866 4.320 -0.000 0.000 0.287 256 A C 1.713 179.297 177.584 0.000 0.000 1.274 256 A CA 0.222 52.333 52.037 0.123 0.000 0.865 256 A CB -0.585 18.510 19.000 0.159 0.000 1.324 256 A HN 0.492 nan 8.150 nan 0.000 0.508 257 A N -0.949 121.847 122.820 -0.040 0.000 2.015 257 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 257 A C 1.739 179.269 177.584 -0.091 0.000 1.163 257 A CA 1.734 53.740 52.037 -0.051 0.000 0.646 257 A CB -0.808 18.170 19.000 -0.037 0.000 0.806 257 A HN 0.889 nan 8.150 nan 0.000 0.448 258 E N -0.600 119.479 120.200 -0.202 0.000 2.274 258 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 258 E C 0.707 177.157 176.600 -0.250 0.000 0.996 258 E CA 1.223 57.465 56.400 -0.264 0.000 0.840 258 E CB -0.549 28.923 29.700 -0.379 0.000 0.772 258 E HN 0.844 nan 8.360 nan 0.000 0.491 259 H N 0.124 119.214 119.070 0.034 0.000 2.567 259 H HA 0.381 4.937 4.556 -0.000 0.000 0.294 259 H C -0.053 175.310 175.328 0.059 0.000 1.050 259 H CA -0.299 55.789 56.048 0.067 0.000 1.168 259 H CB 0.093 29.862 29.762 0.013 0.000 1.422 259 H HN 0.091 nan 8.280 nan 0.000 0.562 260 I N 0.000 120.627 120.570 0.095 0.000 2.984 260 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 260 I CA 0.000 61.339 61.300 0.064 0.000 1.566 260 I CB 0.000 38.009 38.000 0.015 0.000 1.214 260 I HN 0.000 nan 8.210 nan 0.000 0.494