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 3jqk_1_A DATA FIRST_RESID 10 DATA SEQUENCE RPRMVDVTEK PETFRTATAE AFVELTEEAL SALEKGXXXK GDPLVVAQLA DATA SEQUENCE GILAAKKTAD LIPLCHPLPL TGVEVRVELL KAEKRVRIEA TVKTKAETGV DATA SEQUENCE EMEAMTACAV AALTVYDMLK AASKGLVISQ VRLLHKAGGK SGEWRR 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.290 176.300 -0.016 0.000 0.893 10 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 10 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 11 P HA 0.279 nan 4.420 nan 0.000 0.269 11 P C -1.253 176.029 177.300 -0.030 0.000 1.209 11 P CA -0.330 62.755 63.100 -0.026 0.000 0.776 11 P CB 0.460 32.143 31.700 -0.028 0.000 0.876 12 R N 0.799 121.277 120.500 -0.037 0.000 2.664 12 R HA 0.465 4.804 4.340 -0.002 0.000 0.266 12 R C -1.217 175.043 176.300 -0.067 0.000 1.046 12 R CA -0.895 55.179 56.100 -0.043 0.000 0.885 12 R CB 0.854 31.139 30.300 -0.026 0.000 1.254 12 R HN 0.359 nan 8.270 nan 0.000 0.465 13 M N 3.980 123.519 119.600 -0.101 0.000 2.201 13 M HA 0.194 4.673 4.480 -0.002 0.000 0.345 13 M C -0.701 175.553 176.300 -0.076 0.000 1.352 13 M CA -0.683 54.495 55.300 -0.204 0.000 1.218 13 M CB 0.926 33.352 32.600 -0.290 0.000 1.512 13 M HN 0.553 nan 8.290 nan 0.000 0.447 14 V N 4.616 124.543 119.914 0.022 0.000 2.625 14 V HA -0.137 3.982 4.120 -0.002 0.000 0.305 14 V C 0.535 176.749 176.094 0.201 0.000 1.055 14 V CA 0.490 62.862 62.300 0.120 0.000 1.209 14 V CB -0.203 31.704 31.823 0.141 0.000 0.877 14 V HN 0.729 nan 8.190 nan 0.000 0.489 15 D N 4.522 124.980 120.400 0.097 0.000 2.382 15 D HA 0.177 4.816 4.640 -0.002 0.000 0.259 15 D C 0.508 176.838 176.300 0.051 0.000 1.224 15 D CA 0.057 54.103 54.000 0.077 0.000 0.894 15 D CB 1.215 42.037 40.800 0.037 0.000 1.127 15 D HN 0.448 nan 8.370 nan 0.000 0.487 16 V N 1.001 120.937 119.914 0.037 0.000 3.166 16 V HA 0.157 4.275 4.120 -0.002 0.000 0.332 16 V C 1.435 177.517 176.094 -0.019 0.000 1.434 16 V CA -0.171 62.113 62.300 -0.027 0.000 1.121 16 V CB -0.045 31.700 31.823 -0.130 0.000 1.062 16 V HN 0.405 nan 8.190 nan 0.000 0.489 17 T N 1.038 115.596 114.554 0.006 0.000 2.803 17 T HA -0.152 4.197 4.350 -0.002 0.000 0.269 17 T C 1.368 176.067 174.700 -0.002 0.000 1.052 17 T CA 2.310 64.413 62.100 0.005 0.000 1.136 17 T CB -0.184 68.691 68.868 0.013 0.000 0.864 17 T HN 0.721 nan 8.240 nan 0.000 0.467 18 E N 0.417 120.615 120.200 -0.004 0.000 2.465 18 E HA 0.104 4.452 4.350 -0.002 0.000 0.191 18 E C 0.167 176.761 176.600 -0.009 0.000 1.053 18 E CA 0.106 56.504 56.400 -0.004 0.000 0.869 18 E CB 0.265 29.964 29.700 -0.002 0.000 0.977 18 E HN 0.444 nan 8.360 nan 0.000 0.483 19 K N 2.359 122.749 120.400 -0.017 0.000 2.143 19 K HA 0.250 4.569 4.320 -0.002 0.000 0.272 19 K C -2.258 174.331 176.600 -0.017 0.000 1.001 19 K CA -1.910 54.364 56.287 -0.021 0.000 0.915 19 K CB 0.867 33.344 32.500 -0.037 0.000 1.047 19 K HN -0.074 nan 8.250 nan 0.000 0.458 20 P HA -0.022 nan 4.420 nan 0.000 0.272 20 P C -0.943 176.353 177.300 -0.006 0.000 1.240 20 P CA -0.148 62.949 63.100 -0.004 0.000 0.791 20 P CB 0.576 32.278 31.700 0.003 0.000 0.978 21 E N 0.727 120.929 120.200 0.003 0.000 2.105 21 E HA 0.270 4.619 4.350 -0.002 0.000 0.285 21 E C -0.387 176.227 176.600 0.024 0.000 1.055 21 E CA -0.414 55.989 56.400 0.006 0.000 0.843 21 E CB 0.224 29.930 29.700 0.010 0.000 1.067 21 E HN 0.467 nan 8.360 nan 0.000 0.398 22 T N 1.212 115.780 114.554 0.024 0.000 2.916 22 T HA 0.339 4.688 4.350 -0.002 0.000 0.292 22 T C -0.329 174.422 174.700 0.085 0.000 1.064 22 T CA -0.910 61.227 62.100 0.063 0.000 1.011 22 T CB 0.735 69.635 68.868 0.054 0.000 1.152 22 T HN 0.355 nan 8.240 nan 0.000 0.510 23 F N 2.951 122.902 119.950 0.002 0.000 2.533 23 F HA 0.470 4.997 4.527 -0.001 0.000 0.378 23 F C 0.155 175.962 175.800 0.011 0.000 1.070 23 F CA -0.459 57.546 58.000 0.009 0.000 1.172 23 F CB 0.255 39.264 39.000 0.015 0.000 1.085 23 F HN 0.412 nan 8.300 nan 0.000 0.552 24 R N 4.026 124.119 120.500 -0.679 0.000 2.740 24 R HA 0.563 4.902 4.340 -0.002 0.000 0.282 24 R C -0.697 175.150 176.300 -0.755 0.000 0.969 24 R CA -0.894 54.847 56.100 -0.598 0.000 0.918 24 R CB 1.541 31.674 30.300 -0.279 0.000 1.175 24 R HN 0.710 nan 8.270 nan 0.000 0.464 25 T N -0.609 113.654 114.554 -0.484 0.000 2.894 25 T HA 0.775 5.124 4.350 -0.002 0.000 0.309 25 T C -1.813 172.841 174.700 -0.076 0.000 1.208 25 T CA -0.443 61.501 62.100 -0.261 0.000 1.016 25 T CB 1.542 70.313 68.868 -0.161 0.000 1.192 25 T HN 0.675 nan 8.240 nan 0.000 0.491 26 A N 2.283 125.102 122.820 -0.002 0.000 2.547 26 A HA 0.758 5.077 4.320 -0.002 0.000 0.297 26 A C -0.739 176.895 177.584 0.085 0.000 1.056 26 A CA -0.665 51.398 52.037 0.043 0.000 0.688 26 A CB 1.903 20.893 19.000 -0.016 0.000 1.282 26 A HN 0.758 nan 8.150 nan 0.000 0.400 27 T N 1.084 115.722 114.554 0.139 0.000 2.881 27 T HA 0.775 5.124 4.350 -0.002 0.000 0.290 27 T C -0.160 174.605 174.700 0.108 0.000 1.000 27 T CA 0.245 62.414 62.100 0.115 0.000 0.978 27 T CB 1.583 70.533 68.868 0.136 0.000 0.997 27 T HN 1.643 nan 8.240 nan 0.000 0.443 28 A N 2.740 125.593 122.820 0.055 0.000 2.486 28 A HA 0.981 5.300 4.320 -0.002 0.000 0.289 28 A C -0.933 176.644 177.584 -0.010 0.000 1.176 28 A CA -0.901 51.160 52.037 0.041 0.000 0.757 28 A CB 1.684 20.695 19.000 0.020 0.000 1.337 28 A HN 0.891 nan 8.150 nan 0.000 0.423 29 E N -0.707 119.468 120.200 -0.042 0.000 2.433 29 E HA 0.775 5.124 4.350 -0.002 0.000 0.278 29 E C -0.958 175.513 176.600 -0.216 0.000 0.976 29 E CA -0.749 55.551 56.400 -0.166 0.000 0.793 29 E CB 2.002 31.572 29.700 -0.216 0.000 1.311 29 E HN 1.554 nan 8.360 nan 0.000 0.460 30 A N 1.092 123.671 122.820 -0.402 0.000 2.606 30 A HA 0.759 5.078 4.320 -0.002 0.000 0.293 30 A C -1.883 175.369 177.584 -0.554 0.000 1.082 30 A CA -0.797 51.060 52.037 -0.299 0.000 0.685 30 A CB 1.062 19.994 19.000 -0.113 0.000 1.284 30 A HN 0.463 nan 8.150 nan 0.000 0.408 31 F N -0.247 119.717 119.950 0.023 0.000 2.588 31 F HA 0.649 5.176 4.527 -0.000 0.000 0.314 31 F C -0.226 175.590 175.800 0.027 0.000 1.069 31 F CA -0.812 57.202 58.000 0.024 0.000 0.931 31 F CB 2.631 41.644 39.000 0.022 0.000 1.260 31 F HN 0.309 nan 8.300 nan 0.000 0.465 32 V N 2.037 122.088 119.914 0.229 0.000 2.443 32 V HA 0.355 4.473 4.120 -0.002 0.000 0.293 32 V C -0.673 175.507 176.094 0.143 0.000 1.021 32 V CA -0.876 61.518 62.300 0.156 0.000 0.848 32 V CB 1.443 33.341 31.823 0.125 0.000 0.998 32 V HN 0.551 nan 8.190 nan 0.000 0.424 33 E N 5.105 125.373 120.200 0.113 0.000 2.259 33 E HA 0.445 4.794 4.350 -0.002 0.000 0.281 33 E C -0.599 176.043 176.600 0.071 0.000 1.037 33 E CA -0.149 56.297 56.400 0.076 0.000 0.854 33 E CB 1.640 31.369 29.700 0.048 0.000 1.051 33 E HN 0.504 nan 8.360 nan 0.000 0.409 34 L N 2.040 123.298 121.223 0.058 0.000 2.343 34 L HA 0.378 4.717 4.340 -0.002 0.000 0.275 34 L C 1.029 177.919 176.870 0.034 0.000 1.056 34 L CA -0.785 54.084 54.840 0.048 0.000 0.804 34 L CB 1.186 43.271 42.059 0.043 0.000 1.203 34 L HN 0.478 nan 8.230 nan 0.000 0.440 35 T N -2.894 111.678 114.554 0.030 0.000 2.862 35 T HA 0.169 4.518 4.350 -0.002 0.000 0.276 35 T C 0.746 175.456 174.700 0.016 0.000 0.974 35 T CA -0.620 61.493 62.100 0.022 0.000 0.966 35 T CB 1.743 70.624 68.868 0.021 0.000 1.072 35 T HN 0.600 nan 8.240 nan 0.000 0.538 36 E N 0.435 120.642 120.200 0.012 0.000 2.110 36 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 36 E C 1.794 178.398 176.600 0.007 0.000 0.988 36 E CA 1.505 57.910 56.400 0.009 0.000 0.804 36 E CB -0.433 29.271 29.700 0.007 0.000 0.745 36 E HN 0.780 nan 8.360 nan 0.000 0.458 37 E N 0.151 120.355 120.200 0.006 0.000 2.058 37 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 37 E C 2.015 178.615 176.600 -0.000 0.000 0.997 37 E CA 1.565 57.966 56.400 0.002 0.000 0.801 37 E CB -0.465 29.235 29.700 -0.000 0.000 0.746 37 E HN 0.380 nan 8.360 nan 0.000 0.450 38 A N 0.730 123.551 122.820 0.003 0.000 1.898 38 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 38 A C 2.163 179.751 177.584 0.006 0.000 1.181 38 A CA 1.172 53.210 52.037 0.001 0.000 0.620 38 A CB -0.612 18.394 19.000 0.009 0.000 0.819 38 A HN 0.252 nan 8.150 nan 0.000 0.442 39 L N 0.091 121.321 121.223 0.012 0.000 2.017 39 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 39 L C 2.490 179.365 176.870 0.008 0.000 1.073 39 L CA 2.613 57.461 54.840 0.013 0.000 0.745 39 L CB -0.829 41.239 42.059 0.015 0.000 0.894 39 L HN 0.293 nan 8.230 nan 0.000 0.432 40 S N -0.024 115.679 115.700 0.005 0.000 2.353 40 S HA -0.219 4.250 4.470 -0.002 0.000 0.222 40 S C 2.111 176.711 174.600 0.001 0.000 1.035 40 S CA 1.318 59.520 58.200 0.003 0.000 1.025 40 S CB -0.802 62.399 63.200 0.001 0.000 0.902 40 S HN 0.703 nan 8.310 nan 0.000 0.440 41 A N 1.468 124.287 122.820 -0.002 0.000 1.892 41 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 41 A C 2.139 179.721 177.584 -0.003 0.000 1.188 41 A CA 1.434 53.467 52.037 -0.005 0.000 0.631 41 A CB -0.900 18.093 19.000 -0.012 0.000 0.822 41 A HN 0.464 nan 8.150 nan 0.000 0.447 42 L N -0.751 120.472 121.223 0.001 0.000 2.191 42 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 42 L C 2.476 179.349 176.870 0.005 0.000 1.103 42 L CA 1.491 56.334 54.840 0.004 0.000 0.769 42 L CB -0.481 41.584 42.059 0.011 0.000 0.908 42 L HN 0.526 nan 8.230 nan 0.000 0.438 43 E N -0.342 119.862 120.200 0.005 0.000 2.216 43 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 43 E C 1.793 178.395 176.600 0.003 0.000 0.988 43 E CA 0.542 56.946 56.400 0.005 0.000 0.834 43 E CB 0.172 29.876 29.700 0.006 0.000 0.772 43 E HN 0.214 nan 8.360 nan 0.000 0.479 44 K N -0.009 120.392 120.400 0.001 0.000 2.365 44 K HA 0.103 4.422 4.320 -0.002 0.000 0.197 44 K C 0.484 177.084 176.600 -0.001 0.000 1.042 44 K CA 0.602 56.889 56.287 -0.000 0.000 0.987 44 K CB 0.636 33.135 32.500 -0.002 0.000 0.779 44 K HN 0.219 nan 8.250 nan 0.000 0.484 50 G N 1.124 109.919 108.800 -0.008 0.000 2.392 50 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.677 50 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.677 50 G C -1.940 172.957 174.900 -0.005 0.000 1.334 50 G CA -0.340 44.757 45.100 -0.005 0.000 0.961 50 G HN 0.067 nan 8.290 nan 0.000 0.616 51 D N 0.999 121.398 120.400 -0.002 0.000 2.338 51 D HA 0.384 5.022 4.640 -0.002 0.000 0.255 51 D C -0.776 175.524 176.300 -0.000 0.000 1.237 51 D CA -1.677 52.322 54.000 -0.001 0.000 0.883 51 D CB 1.458 42.258 40.800 0.001 0.000 1.087 51 D HN -0.004 nan 8.370 nan 0.000 0.485 52 P HA -0.139 nan 4.420 nan 0.000 0.216 52 P C 1.644 178.948 177.300 0.007 0.000 1.153 52 P CA 0.987 64.088 63.100 0.002 0.000 0.858 52 P CB 0.243 31.943 31.700 0.000 0.000 0.789 53 L N -1.669 119.558 121.223 0.007 0.000 2.093 53 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 53 L C 2.309 179.182 176.870 0.005 0.000 1.085 53 L CA 1.222 56.067 54.840 0.008 0.000 0.755 53 L CB -1.140 40.924 42.059 0.009 0.000 0.904 53 L HN -0.105 nan 8.230 nan 0.000 0.435 54 V N -0.603 119.314 119.914 0.004 0.000 2.323 54 V HA -0.188 3.931 4.120 -0.002 0.000 0.244 54 V C 2.459 178.555 176.094 0.004 0.000 1.041 54 V CA 1.278 63.580 62.300 0.003 0.000 1.025 54 V CB -0.122 31.702 31.823 0.003 0.000 0.656 54 V HN 0.172 nan 8.190 nan 0.000 0.451 55 V N 0.511 120.427 119.914 0.004 0.000 2.343 55 V HA -0.227 3.892 4.120 -0.002 0.000 0.247 55 V C 2.714 178.812 176.094 0.007 0.000 1.051 55 V CA 1.945 64.248 62.300 0.005 0.000 1.036 55 V CB -1.145 30.680 31.823 0.004 0.000 0.654 55 V HN 0.544 nan 8.190 nan 0.000 0.451 56 A N -0.812 122.013 122.820 0.008 0.000 1.933 56 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 56 A C 2.262 179.849 177.584 0.005 0.000 1.175 56 A CA 1.801 53.844 52.037 0.010 0.000 0.628 56 A CB -0.519 18.490 19.000 0.014 0.000 0.814 56 A HN 0.502 nan 8.150 nan 0.000 0.444 57 Q N -0.208 119.593 119.800 0.002 0.000 2.084 57 Q HA -0.135 4.203 4.340 -0.002 0.000 0.202 57 Q C 2.059 178.059 176.000 0.001 0.000 0.978 57 Q CA 1.436 57.239 55.803 -0.001 0.000 0.844 57 Q CB -0.269 28.469 28.738 -0.000 0.000 0.898 57 Q HN 0.678 nan 8.270 nan 0.000 0.426 58 L N 0.004 121.228 121.223 0.002 0.000 2.093 58 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 58 L C 2.432 179.304 176.870 0.003 0.000 1.085 58 L CA 1.053 55.895 54.840 0.003 0.000 0.755 58 L CB -0.609 41.452 42.059 0.004 0.000 0.904 58 L HN 0.212 nan 8.230 nan 0.000 0.435 59 A N -0.027 122.796 122.820 0.005 0.000 1.972 59 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 59 A C 2.301 179.887 177.584 0.003 0.000 1.169 59 A CA 1.635 53.676 52.037 0.006 0.000 0.635 59 A CB -1.004 18.002 19.000 0.010 0.000 0.810 59 A HN 0.473 nan 8.150 nan 0.000 0.446 60 G N 0.082 108.882 108.800 0.001 0.000 2.402 60 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.216 60 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.216 60 G C 1.518 176.417 174.900 -0.002 0.000 1.162 60 G CA 1.090 46.189 45.100 -0.003 0.000 0.777 60 G HN 0.485 nan 8.290 nan 0.000 0.539 61 I N 0.321 120.891 120.570 -0.000 0.000 2.179 61 I HA -0.129 4.040 4.170 -0.002 0.000 0.242 61 I C 2.722 178.840 176.117 0.001 0.000 1.088 61 I CA 0.688 61.989 61.300 0.001 0.000 1.357 61 I CB -0.251 37.751 38.000 0.003 0.000 1.051 61 I HN 0.120 nan 8.210 nan 0.000 0.409 62 L N 0.585 121.809 121.223 0.002 0.000 2.046 62 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 62 L C 2.853 179.724 176.870 0.001 0.000 1.077 62 L CA 1.393 56.235 54.840 0.002 0.000 0.747 62 L CB -0.706 41.355 42.059 0.003 0.000 0.896 62 L HN 0.249 nan 8.230 nan 0.000 0.432 63 A N -0.067 122.753 122.820 0.000 0.000 1.933 63 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 63 A C 2.544 180.127 177.584 -0.003 0.000 1.175 63 A CA 1.646 53.682 52.037 -0.001 0.000 0.628 63 A CB -0.696 18.303 19.000 -0.002 0.000 0.814 63 A HN 0.405 nan 8.150 nan 0.000 0.444 64 A N -0.059 122.760 122.820 -0.003 0.000 1.908 64 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 64 A C 2.095 179.677 177.584 -0.003 0.000 1.181 64 A CA 1.866 53.901 52.037 -0.004 0.000 0.627 64 A CB -0.431 18.567 19.000 -0.003 0.000 0.818 64 A HN 0.547 nan 8.150 nan 0.000 0.445 65 K N -0.501 119.898 120.400 -0.001 0.000 2.288 65 K HA -0.042 4.277 4.320 -0.002 0.000 0.201 65 K C 1.313 177.913 176.600 -0.000 0.000 1.048 65 K CA 1.184 57.472 56.287 0.000 0.000 0.956 65 K CB -0.049 32.452 32.500 0.002 0.000 0.746 65 K HN 0.414 nan 8.250 nan 0.000 0.461 66 K N 0.079 120.478 120.400 -0.002 0.000 2.374 66 K HA 0.075 4.394 4.320 -0.002 0.000 0.196 66 K C 1.418 178.016 176.600 -0.005 0.000 1.023 66 K CA 0.197 56.483 56.287 -0.003 0.000 1.103 66 K CB 0.471 32.970 32.500 -0.002 0.000 0.848 66 K HN 0.002 nan 8.250 nan 0.000 0.528 67 T N 1.571 116.122 114.554 -0.005 0.000 2.653 67 T HA -0.247 4.102 4.350 -0.002 0.000 0.268 67 T C 2.029 176.723 174.700 -0.009 0.000 1.035 67 T CA 1.835 63.930 62.100 -0.007 0.000 1.154 67 T CB -0.209 68.654 68.868 -0.007 0.000 0.862 67 T HN 0.371 nan 8.240 nan 0.000 0.441 68 A N 1.059 123.875 122.820 -0.006 0.000 2.070 68 A HA -0.116 4.203 4.320 -0.002 0.000 0.220 68 A C 2.053 179.626 177.584 -0.017 0.000 1.159 68 A CA 1.820 53.850 52.037 -0.011 0.000 0.656 68 A CB -0.568 18.429 19.000 -0.004 0.000 0.800 68 A HN 0.476 nan 8.150 nan 0.000 0.453 69 D N -0.759 119.634 120.400 -0.013 0.000 2.277 69 D HA 0.027 4.666 4.640 -0.002 0.000 0.208 69 D C 1.660 177.951 176.300 -0.015 0.000 0.962 69 D CA 0.714 54.706 54.000 -0.014 0.000 0.865 69 D CB -0.015 40.780 40.800 -0.009 0.000 0.939 69 D HN 0.451 nan 8.370 nan 0.000 0.510 70 L N -0.305 120.910 121.223 -0.015 0.000 2.357 70 L HA 0.177 4.516 4.340 -0.002 0.000 0.211 70 L C 0.345 177.204 176.870 -0.019 0.000 1.075 70 L CA 0.105 54.936 54.840 -0.015 0.000 0.830 70 L CB 0.392 42.444 42.059 -0.012 0.000 0.996 70 L HN -0.037 nan 8.230 nan 0.000 0.467 71 I N 0.966 121.523 120.570 -0.022 0.000 2.306 71 I HA 0.193 4.362 4.170 -0.002 0.000 0.288 71 I C -1.421 174.675 176.117 -0.036 0.000 1.036 71 I CA -2.225 59.059 61.300 -0.027 0.000 1.221 71 I CB 0.540 38.525 38.000 -0.024 0.000 1.385 71 I HN -0.202 nan 8.210 nan 0.000 0.472 72 P HA -0.196 nan 4.420 nan 0.000 0.218 72 P C 1.417 178.676 177.300 -0.068 0.000 1.165 72 P CA 1.733 64.805 63.100 -0.046 0.000 0.922 72 P CB 0.263 31.940 31.700 -0.039 0.000 0.794 73 L N -2.446 118.731 121.223 -0.076 0.000 2.611 73 L HA 0.131 4.470 4.340 -0.002 0.000 0.229 73 L C 1.007 177.772 176.870 -0.175 0.000 1.137 73 L CA -0.543 54.224 54.840 -0.121 0.000 0.901 73 L CB -0.523 41.480 42.059 -0.094 0.000 1.098 73 L HN 0.058 nan 8.230 nan 0.000 0.456 74 C N 0.895 120.129 119.300 -0.110 0.000 2.637 74 C HA 0.155 4.613 4.460 -0.002 0.000 0.418 74 C C 0.781 175.708 174.990 -0.105 0.000 1.319 74 C CA -0.427 58.552 59.018 -0.064 0.000 1.949 74 C CB -0.507 27.222 27.740 -0.018 0.000 2.639 74 C HN 0.370 nan 8.230 nan 0.000 0.594 75 H N 5.167 124.221 119.070 -0.026 0.000 2.767 75 H HA 0.313 4.868 4.556 -0.001 0.000 0.316 75 H C -2.064 173.251 175.328 -0.021 0.000 1.059 75 H CA -0.637 55.397 56.048 -0.023 0.000 1.461 75 H CB 0.103 29.850 29.762 -0.025 0.000 1.475 75 H HN 0.557 nan 8.280 nan 0.000 0.531 76 P HA 0.163 nan 4.420 nan 0.000 0.276 76 P C -1.220 176.108 177.300 0.047 0.000 1.230 76 P CA -0.459 62.665 63.100 0.040 0.000 0.776 76 P CB 0.698 32.409 31.700 0.018 0.000 0.888 77 L N 1.206 122.446 121.223 0.029 0.000 2.622 77 L HA 0.747 5.085 4.340 -0.002 0.000 0.258 77 L C -2.837 174.039 176.870 0.010 0.000 0.996 77 L CA -2.227 52.624 54.840 0.019 0.000 0.858 77 L CB 0.084 42.150 42.059 0.012 0.000 1.449 77 L HN 0.147 nan 8.230 nan 0.000 0.411 78 P HA 0.413 nan 4.420 nan 0.000 0.282 78 P C -1.049 176.255 177.300 0.007 0.000 1.262 78 P CA -0.120 62.986 63.100 0.009 0.000 0.773 78 P CB 1.131 32.838 31.700 0.011 0.000 0.879 79 L N 2.880 124.107 121.223 0.007 0.000 2.334 79 L HA 0.284 4.623 4.340 -0.002 0.000 0.277 79 L C 1.698 178.578 176.870 0.016 0.000 1.075 79 L CA -0.263 54.580 54.840 0.006 0.000 0.804 79 L CB 1.246 43.307 42.059 0.004 0.000 1.174 79 L HN 0.478 nan 8.230 nan 0.000 0.438 80 T N -2.428 112.141 114.554 0.024 0.000 3.023 80 T HA 0.335 4.684 4.350 -0.002 0.000 0.253 80 T C 0.502 175.227 174.700 0.042 0.000 1.038 80 T CA 0.077 62.200 62.100 0.038 0.000 0.962 80 T CB 0.487 69.390 68.868 0.059 0.000 1.018 80 T HN 0.711 nan 8.240 nan 0.000 0.521 81 G N 0.219 109.040 108.800 0.035 0.000 2.752 81 G HA2 0.532 4.491 3.960 -0.002 0.000 0.298 81 G HA3 0.532 4.491 3.960 -0.002 0.000 0.298 81 G C -1.992 172.923 174.900 0.025 0.000 1.434 81 G CA -0.553 44.569 45.100 0.037 0.000 1.004 81 G HN 0.255 nan 8.290 nan 0.000 0.560 82 V N 1.231 121.158 119.914 0.021 0.000 2.655 82 V HA 0.589 4.708 4.120 -0.002 0.000 0.301 82 V C -0.592 175.510 176.094 0.013 0.000 1.082 82 V CA -0.704 61.604 62.300 0.014 0.000 0.899 82 V CB 1.805 33.633 31.823 0.009 0.000 1.014 82 V HN 0.923 nan 8.190 nan 0.000 0.429 83 E N 3.808 124.016 120.200 0.013 0.000 2.234 83 E HA 0.794 5.143 4.350 -0.002 0.000 0.266 83 E C -1.920 174.682 176.600 0.003 0.000 0.877 83 E CA -0.485 55.921 56.400 0.010 0.000 0.758 83 E CB 2.320 32.028 29.700 0.014 0.000 1.170 83 E HN 0.452 nan 8.360 nan 0.000 0.415 84 V N 4.454 124.367 119.914 -0.001 0.000 2.709 84 V HA 0.551 4.670 4.120 -0.002 0.000 0.308 84 V C -0.563 175.525 176.094 -0.009 0.000 1.062 84 V CA -0.825 61.471 62.300 -0.008 0.000 0.901 84 V CB 1.963 33.782 31.823 -0.008 0.000 1.003 84 V HN 0.681 nan 8.190 nan 0.000 0.425 85 R N 2.651 123.141 120.500 -0.017 0.000 2.575 85 R HA 0.814 5.153 4.340 -0.002 0.000 0.293 85 R C -2.017 174.269 176.300 -0.024 0.000 0.983 85 R CA -0.420 55.671 56.100 -0.016 0.000 0.887 85 R CB 2.195 32.486 30.300 -0.014 0.000 1.184 85 R HN 0.538 nan 8.270 nan 0.000 0.445 86 V N 4.135 124.040 119.914 -0.015 0.000 2.380 86 V HA 0.362 4.480 4.120 -0.002 0.000 0.286 86 V C -0.722 175.371 176.094 -0.002 0.000 1.015 86 V CA -0.684 61.608 62.300 -0.014 0.000 0.834 86 V CB 1.468 33.286 31.823 -0.007 0.000 1.009 86 V HN 0.815 nan 8.190 nan 0.000 0.428 87 E N 3.562 123.763 120.200 0.001 0.000 2.227 87 E HA 0.561 4.909 4.350 -0.002 0.000 0.268 87 E C -1.040 175.579 176.600 0.030 0.000 0.907 87 E CA -0.817 55.592 56.400 0.015 0.000 0.786 87 E CB 3.074 32.784 29.700 0.017 0.000 1.191 87 E HN 0.474 nan 8.360 nan 0.000 0.411 88 L N 4.043 125.284 121.223 0.031 0.000 2.276 88 L HA 0.351 4.689 4.340 -0.002 0.000 0.286 88 L C -1.134 175.761 176.870 0.043 0.000 1.061 88 L CA -0.504 54.359 54.840 0.038 0.000 0.807 88 L CB 0.371 42.447 42.059 0.028 0.000 1.177 88 L HN 0.494 nan 8.230 nan 0.000 0.429 89 L N 6.409 127.666 121.223 0.056 0.000 2.371 89 L HA 0.278 4.616 4.340 -0.002 0.000 0.262 89 L C 1.134 178.029 176.870 0.041 0.000 1.054 89 L CA -0.480 54.392 54.840 0.054 0.000 0.924 89 L CB 0.969 43.075 42.059 0.078 0.000 1.295 89 L HN 0.708 nan 8.230 nan 0.000 0.441 90 K N 1.715 122.133 120.400 0.030 0.000 2.015 90 K HA -0.245 4.073 4.320 -0.002 0.000 0.216 90 K C 2.109 178.720 176.600 0.020 0.000 1.052 90 K CA 1.915 58.216 56.287 0.023 0.000 0.937 90 K CB -0.099 32.412 32.500 0.018 0.000 0.719 90 K HN 0.695 nan 8.250 nan 0.000 0.446 91 A N 1.709 124.539 122.820 0.017 0.000 1.908 91 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 91 A C 1.775 179.365 177.584 0.010 0.000 1.181 91 A CA 1.749 53.793 52.037 0.012 0.000 0.627 91 A CB -0.433 18.573 19.000 0.010 0.000 0.818 91 A HN 0.389 nan 8.150 nan 0.000 0.445 92 E N -0.486 119.722 120.200 0.014 0.000 2.481 92 E HA 0.016 4.365 4.350 -0.002 0.000 0.195 92 E C -0.411 176.196 176.600 0.012 0.000 1.047 92 E CA 0.035 56.439 56.400 0.006 0.000 0.867 92 E CB -0.053 29.651 29.700 0.008 0.000 0.858 92 E HN 0.455 nan 8.360 nan 0.000 0.513 93 K N 0.886 121.299 120.400 0.021 0.000 3.257 93 K HA -0.235 4.084 4.320 -0.002 0.000 0.270 93 K C -0.444 176.180 176.600 0.040 0.000 0.984 93 K CA 0.711 57.014 56.287 0.026 0.000 0.739 93 K CB -1.560 30.951 32.500 0.017 0.000 1.351 93 K HN 0.352 nan 8.250 nan 0.000 0.463 94 R N -2.899 117.637 120.500 0.060 0.000 2.690 94 R HA 0.516 4.855 4.340 -0.002 0.000 0.269 94 R C -1.243 175.130 176.300 0.122 0.000 1.037 94 R CA -1.191 54.967 56.100 0.096 0.000 0.877 94 R CB 1.142 31.508 30.300 0.110 0.000 1.255 94 R HN -0.079 nan 8.270 nan 0.000 0.467 95 V N 1.671 121.667 119.914 0.137 0.000 2.394 95 V HA 0.492 4.610 4.120 -0.002 0.000 0.282 95 V C 0.025 176.193 176.094 0.124 0.000 1.031 95 V CA -0.675 61.688 62.300 0.106 0.000 0.881 95 V CB 1.356 33.221 31.823 0.070 0.000 0.982 95 V HN 0.647 nan 8.190 nan 0.000 0.451 96 R N 4.337 124.878 120.500 0.068 0.000 2.338 96 R HA 0.694 5.033 4.340 -0.002 0.000 0.317 96 R C -1.429 174.784 176.300 -0.146 0.000 0.968 96 R CA -0.575 55.477 56.100 -0.080 0.000 0.849 96 R CB 1.075 31.389 30.300 0.023 0.000 1.128 96 R HN 0.660 nan 8.270 nan 0.000 0.448 97 I N 3.095 123.510 120.570 -0.259 0.000 2.404 97 I HA 0.325 4.493 4.170 -0.002 0.000 0.293 97 I C -0.434 175.569 176.117 -0.191 0.000 0.992 97 I CA -0.317 60.884 61.300 -0.165 0.000 1.149 97 I CB 2.085 40.012 38.000 -0.121 0.000 1.315 97 I HN 0.541 nan 8.210 nan 0.000 0.446 98 E N 4.541 124.675 120.200 -0.110 0.000 2.272 98 E HA 0.824 5.173 4.350 -0.002 0.000 0.269 98 E C -1.328 175.246 176.600 -0.043 0.000 0.877 98 E CA -1.043 55.307 56.400 -0.082 0.000 0.755 98 E CB 2.539 32.203 29.700 -0.060 0.000 1.192 98 E HN 0.634 nan 8.360 nan 0.000 0.422 99 A N 1.942 124.745 122.820 -0.027 0.000 2.422 99 A HA 0.683 5.002 4.320 -0.002 0.000 0.302 99 A C -0.860 176.729 177.584 0.008 0.000 1.041 99 A CA -0.590 51.441 52.037 -0.010 0.000 0.708 99 A CB 1.909 20.901 19.000 -0.014 0.000 1.257 99 A HN 0.420 nan 8.150 nan 0.000 0.414 100 T N 1.732 116.294 114.554 0.014 0.000 2.841 100 T HA 0.584 4.932 4.350 -0.002 0.000 0.285 100 T C -0.719 173.993 174.700 0.020 0.000 0.991 100 T CA -0.288 61.828 62.100 0.027 0.000 0.966 100 T CB 1.224 70.113 68.868 0.036 0.000 0.962 100 T HN 0.567 nan 8.240 nan 0.000 0.438 101 V N 4.041 123.962 119.914 0.012 0.000 2.680 101 V HA 0.636 4.755 4.120 -0.002 0.000 0.309 101 V C -0.298 175.783 176.094 -0.022 0.000 1.052 101 V CA -0.936 61.363 62.300 -0.002 0.000 0.908 101 V CB 2.167 33.983 31.823 -0.012 0.000 1.001 101 V HN 0.745 nan 8.190 nan 0.000 0.431 102 K N 1.290 121.679 120.400 -0.019 0.000 2.443 102 K HA 0.877 5.195 4.320 -0.002 0.000 0.251 102 K C -0.808 175.766 176.600 -0.043 0.000 0.972 102 K CA -0.689 55.564 56.287 -0.056 0.000 0.833 102 K CB 2.471 34.999 32.500 0.047 0.000 1.317 102 K HN 0.765 nan 8.250 nan 0.000 0.441 103 T N 0.142 114.644 114.554 -0.086 0.000 2.663 103 T HA 0.232 4.581 4.350 -0.002 0.000 0.305 103 T C -2.267 172.416 174.700 -0.029 0.000 1.660 103 T CA -0.906 61.174 62.100 -0.032 0.000 0.976 103 T CB 0.993 69.836 68.868 -0.042 0.000 1.705 103 T HN 0.579 nan 8.240 nan 0.000 0.494 104 K N 1.625 122.031 120.400 0.010 0.000 2.559 104 K HA 0.879 5.197 4.320 -0.002 0.000 0.249 104 K C -0.819 175.780 176.600 -0.001 0.000 0.958 104 K CA -0.629 55.677 56.287 0.031 0.000 0.901 104 K CB 1.167 33.709 32.500 0.070 0.000 1.124 104 K HN 0.890 nan 8.250 nan 0.000 0.437 105 A N 2.324 125.128 122.820 -0.026 0.000 2.524 105 A HA 0.509 4.827 4.320 -0.002 0.000 0.303 105 A C -0.673 176.876 177.584 -0.059 0.000 1.195 105 A CA -0.605 51.408 52.037 -0.040 0.000 0.651 105 A CB 0.746 19.714 19.000 -0.053 0.000 1.323 105 A HN 0.461 nan 8.150 nan 0.000 0.479 106 E N 0.143 120.292 120.200 -0.084 0.000 2.474 106 E HA 0.199 4.547 4.350 -0.002 0.000 0.194 106 E C 0.386 176.888 176.600 -0.164 0.000 1.041 106 E CA 1.103 57.440 56.400 -0.105 0.000 0.874 106 E CB 0.390 30.028 29.700 -0.103 0.000 0.914 106 E HN 0.742 nan 8.360 nan 0.000 0.498 107 T N -3.226 111.215 114.554 -0.189 0.000 2.865 107 T HA 0.715 5.064 4.350 -0.002 0.000 0.294 107 T C 0.563 175.177 174.700 -0.144 0.000 1.119 107 T CA -0.769 61.201 62.100 -0.217 0.000 1.007 107 T CB 1.657 70.293 68.868 -0.387 0.000 1.225 107 T HN -0.007 nan 8.240 nan 0.000 0.515 108 G N -0.559 108.165 108.800 -0.126 0.000 2.580 108 G HA2 0.494 4.453 3.960 -0.002 0.000 0.278 108 G HA3 0.494 4.453 3.960 -0.002 0.000 0.278 108 G C 0.447 175.293 174.900 -0.089 0.000 1.212 108 G CA -0.336 44.696 45.100 -0.113 0.000 0.939 108 G HN 1.518 nan 8.290 nan 0.000 0.513 109 V N -2.198 117.661 119.914 -0.091 0.000 2.940 109 V HA 0.328 4.447 4.120 -0.002 0.000 0.366 109 V C 1.021 177.082 176.094 -0.055 0.000 1.353 109 V CA -0.180 62.081 62.300 -0.065 0.000 1.232 109 V CB -0.016 31.767 31.823 -0.067 0.000 1.278 109 V HN 0.558 nan 8.190 nan 0.000 0.546 110 E N 0.612 120.772 120.200 -0.068 0.000 2.077 110 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 110 E C 1.971 178.542 176.600 -0.049 0.000 0.989 110 E CA 1.666 58.026 56.400 -0.067 0.000 0.800 110 E CB -0.242 29.392 29.700 -0.110 0.000 0.746 110 E HN 0.426 nan 8.360 nan 0.000 0.452 111 M N 0.346 119.920 119.600 -0.043 0.000 2.159 111 M HA -0.108 4.371 4.480 -0.002 0.000 0.263 111 M C 1.812 178.098 176.300 -0.022 0.000 1.063 111 M CA 1.426 56.708 55.300 -0.031 0.000 1.110 111 M CB -0.722 31.865 32.600 -0.022 0.000 1.374 111 M HN 0.010 nan 8.290 nan 0.000 0.411 112 E N 0.493 120.680 120.200 -0.021 0.000 2.072 112 E HA -0.055 4.294 4.350 -0.002 0.000 0.191 112 E C 2.140 178.732 176.600 -0.014 0.000 0.985 112 E CA 1.620 58.011 56.400 -0.016 0.000 0.801 112 E CB -0.358 29.333 29.700 -0.016 0.000 0.750 112 E HN 0.498 nan 8.360 nan 0.000 0.452 113 A N 0.507 123.318 122.820 -0.015 0.000 1.873 113 A HA -0.161 4.158 4.320 -0.002 0.000 0.215 113 A C 2.086 179.664 177.584 -0.011 0.000 1.186 113 A CA 1.349 53.382 52.037 -0.008 0.000 0.616 113 A CB -0.329 18.673 19.000 0.003 0.000 0.823 113 A HN 0.123 nan 8.150 nan 0.000 0.442 114 M N -0.260 119.332 119.600 -0.015 0.000 2.117 114 M HA -0.108 4.371 4.480 -0.002 0.000 0.262 114 M C 2.166 178.456 176.300 -0.016 0.000 1.065 114 M CA 2.035 57.326 55.300 -0.016 0.000 1.114 114 M CB -1.836 30.752 32.600 -0.021 0.000 1.361 114 M HN 0.443 nan 8.290 nan 0.000 0.408 115 T N 0.974 115.519 114.554 -0.016 0.000 2.821 115 T HA 0.001 4.350 4.350 -0.002 0.000 0.267 115 T C 1.929 176.622 174.700 -0.012 0.000 1.046 115 T CA 1.380 63.471 62.100 -0.014 0.000 1.139 115 T CB -0.280 68.580 68.868 -0.013 0.000 0.871 115 T HN 0.468 nan 8.240 nan 0.000 0.454 116 A N 0.709 123.522 122.820 -0.012 0.000 1.902 116 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 116 A C 2.685 180.259 177.584 -0.016 0.000 1.181 116 A CA 1.529 53.559 52.037 -0.011 0.000 0.623 116 A CB -1.321 17.672 19.000 -0.010 0.000 0.818 116 A HN 0.622 nan 8.150 nan 0.000 0.443 117 C N -1.174 118.112 119.300 -0.023 0.000 2.446 117 C HA 0.105 4.563 4.460 -0.002 0.000 0.277 117 C C 3.337 178.310 174.990 -0.028 0.000 1.275 117 C CA 0.690 59.686 59.018 -0.036 0.000 1.727 117 C CB -1.316 26.393 27.740 -0.052 0.000 2.010 117 C HN 0.705 nan 8.230 nan 0.000 0.486 118 A N 0.283 123.092 122.820 -0.019 0.000 1.902 118 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 118 A C 2.253 179.834 177.584 -0.005 0.000 1.181 118 A CA 2.181 54.211 52.037 -0.012 0.000 0.623 118 A CB -0.708 18.285 19.000 -0.013 0.000 0.818 118 A HN 0.375 nan 8.150 nan 0.000 0.443 119 V N -0.301 119.611 119.914 -0.003 0.000 2.548 119 V HA -0.163 3.956 4.120 -0.002 0.000 0.249 119 V C 2.986 179.087 176.094 0.012 0.000 1.055 119 V CA 1.646 63.949 62.300 0.005 0.000 1.065 119 V CB -1.085 30.739 31.823 0.003 0.000 0.681 119 V HN 0.606 nan 8.190 nan 0.000 0.462 120 A N 0.187 123.009 122.820 0.004 0.000 1.898 120 A HA -0.079 4.239 4.320 -0.002 0.000 0.216 120 A C 2.428 180.024 177.584 0.019 0.000 1.181 120 A CA 1.941 53.982 52.037 0.006 0.000 0.620 120 A CB -0.687 18.309 19.000 -0.008 0.000 0.819 120 A HN 0.540 nan 8.150 nan 0.000 0.442 121 A N -0.222 122.607 122.820 0.015 0.000 1.902 121 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 121 A C 2.142 179.769 177.584 0.072 0.000 1.181 121 A CA 1.455 53.513 52.037 0.035 0.000 0.623 121 A CB -0.617 18.394 19.000 0.019 0.000 0.818 121 A HN 0.463 nan 8.150 nan 0.000 0.443 122 L N -0.641 120.615 121.223 0.055 0.000 2.131 122 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 122 L C 2.695 179.643 176.870 0.131 0.000 1.092 122 L CA 1.681 56.573 54.840 0.087 0.000 0.759 122 L CB -0.659 41.426 42.059 0.044 0.000 0.903 122 L HN 0.356 nan 8.230 nan 0.000 0.435 123 T N -1.016 113.586 114.554 0.080 0.000 2.857 123 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 123 T C 2.009 176.747 174.700 0.063 0.000 1.048 123 T CA 0.986 63.124 62.100 0.063 0.000 1.139 123 T CB -0.059 68.830 68.868 0.035 0.000 0.874 123 T HN 0.043 nan 8.240 nan 0.000 0.455 124 V N 0.736 120.692 119.914 0.070 0.000 2.343 124 V HA -0.186 3.933 4.120 -0.002 0.000 0.247 124 V C 2.029 178.167 176.094 0.074 0.000 1.051 124 V CA 1.653 63.990 62.300 0.060 0.000 1.036 124 V CB -0.696 31.167 31.823 0.066 0.000 0.654 124 V HN 0.518 nan 8.190 nan 0.000 0.451 125 Y N 1.511 121.818 120.300 0.011 0.000 2.145 125 Y HA -0.288 4.260 4.550 -0.004 0.000 0.286 125 Y C 2.346 178.252 175.900 0.009 0.000 1.145 125 Y CA 2.210 60.317 58.100 0.012 0.000 1.148 125 Y CB -0.467 38.000 38.460 0.013 0.000 0.981 125 Y HN 0.442 nan 8.280 nan 0.000 0.507 126 D N -0.461 119.960 120.400 0.035 0.000 2.123 126 D HA -0.213 4.426 4.640 -0.002 0.000 0.196 126 D C 1.856 178.092 176.300 -0.107 0.000 0.992 126 D CA 1.952 55.927 54.000 -0.043 0.000 0.833 126 D CB -0.127 40.698 40.800 0.042 0.000 0.954 126 D HN 0.345 nan 8.370 nan 0.000 0.455 127 M N -0.533 119.026 119.600 -0.069 0.000 2.562 127 M HA 0.055 4.534 4.480 -0.002 0.000 0.257 127 M C 1.277 177.524 176.300 -0.089 0.000 1.099 127 M CA 0.737 56.000 55.300 -0.061 0.000 1.099 127 M CB 0.024 32.608 32.600 -0.027 0.000 1.427 127 M HN 0.183 nan 8.290 nan 0.000 0.489 128 L N -0.269 120.866 121.223 -0.146 0.000 2.966 128 L HA 0.080 4.419 4.340 -0.002 0.000 0.262 128 L C 2.023 178.758 176.870 -0.226 0.000 1.165 128 L CA -0.078 54.676 54.840 -0.143 0.000 0.978 128 L CB -0.035 41.971 42.059 -0.088 0.000 1.337 128 L HN 0.255 nan 8.230 nan 0.000 0.563 129 K N 1.120 121.280 120.400 -0.399 0.000 2.283 129 K HA -0.001 4.318 4.320 -0.002 0.000 0.202 129 K C 1.914 178.386 176.600 -0.213 0.000 1.048 129 K CA 1.083 57.089 56.287 -0.468 0.000 0.948 129 K CB -0.139 31.885 32.500 -0.793 0.000 0.742 129 K HN 0.134 nan 8.250 nan 0.000 0.458 130 A N 1.863 124.592 122.820 -0.152 0.000 1.892 130 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 130 A C 2.450 179.996 177.584 -0.063 0.000 1.188 130 A CA 2.216 54.201 52.037 -0.085 0.000 0.631 130 A CB -0.790 18.171 19.000 -0.065 0.000 0.822 130 A HN 0.543 nan 8.150 nan 0.000 0.447 131 A N -2.000 120.782 122.820 -0.063 0.000 2.115 131 A HA 0.409 4.728 4.320 -0.002 0.000 0.211 131 A C 1.036 178.599 177.584 -0.035 0.000 1.169 131 A CA 0.933 52.946 52.037 -0.040 0.000 0.787 131 A CB 0.187 19.168 19.000 -0.032 0.000 0.858 131 A HN 0.379 nan 8.150 nan 0.000 0.474 132 S N 0.068 115.735 115.700 -0.056 0.000 2.259 132 S HA 0.271 4.740 4.470 -0.002 0.000 0.181 132 S C 0.181 174.760 174.600 -0.034 0.000 1.589 132 S CA -0.576 57.606 58.200 -0.029 0.000 1.234 132 S CB 1.106 64.297 63.200 -0.014 0.000 1.119 132 S HN 0.420 nan 8.310 nan 0.000 0.458 133 K N 1.358 121.759 120.400 0.001 0.000 2.362 133 K HA -0.009 4.310 4.320 -0.002 0.000 0.200 133 K C 1.853 178.573 176.600 0.201 0.000 1.046 133 K CA 0.761 57.089 56.287 0.069 0.000 0.952 133 K CB 0.014 32.554 32.500 0.066 0.000 0.753 133 K HN 0.600 nan 8.250 nan 0.000 0.466 134 G N 0.894 109.774 108.800 0.134 0.000 2.985 134 G HA2 0.042 4.001 3.960 -0.002 0.000 0.209 134 G HA3 0.042 4.001 3.960 -0.002 0.000 0.209 134 G C 0.361 175.353 174.900 0.154 0.000 1.165 134 G CA -0.303 44.875 45.100 0.129 0.000 0.776 134 G HN 0.049 nan 8.290 nan 0.000 0.541 135 L N 1.175 122.537 121.223 0.231 0.000 2.525 135 L HA 0.122 4.461 4.340 -0.002 0.000 0.278 135 L C -0.013 176.970 176.870 0.187 0.000 1.218 135 L CA -0.057 54.917 54.840 0.223 0.000 0.878 135 L CB 0.937 43.161 42.059 0.276 0.000 1.127 135 L HN -0.164 nan 8.230 nan 0.000 0.492 136 V N 4.922 124.898 119.914 0.104 0.000 2.513 136 V HA 0.346 4.465 4.120 -0.002 0.000 0.299 136 V C 0.236 176.360 176.094 0.051 0.000 1.035 136 V CA -0.493 61.831 62.300 0.041 0.000 0.889 136 V CB 2.055 33.896 31.823 0.030 0.000 0.988 136 V HN 0.475 nan 8.190 nan 0.000 0.440 137 I N 4.168 124.744 120.570 0.010 0.000 2.269 137 I HA 0.108 4.276 4.170 -0.002 0.000 0.293 137 I C 1.666 177.816 176.117 0.054 0.000 1.106 137 I CA 0.103 61.427 61.300 0.040 0.000 1.248 137 I CB 1.295 39.293 38.000 -0.004 0.000 1.444 137 I HN 0.898 nan 8.210 nan 0.000 0.497 138 S N 5.273 121.031 115.700 0.096 0.000 2.348 138 S HA -0.068 4.401 4.470 -0.002 0.000 0.221 138 S C 0.766 175.431 174.600 0.108 0.000 1.033 138 S CA 0.724 58.976 58.200 0.087 0.000 1.010 138 S CB 0.052 63.296 63.200 0.073 0.000 0.891 138 S HN 0.672 nan 8.310 nan 0.000 0.442 139 Q N -0.535 119.382 119.800 0.195 0.000 2.462 139 Q HA 0.688 5.027 4.340 -0.002 0.000 0.285 139 Q C -2.007 174.088 176.000 0.159 0.000 1.035 139 Q CA -0.780 55.136 55.803 0.189 0.000 0.799 139 Q CB 2.745 31.637 28.738 0.258 0.000 1.452 139 Q HN 0.211 nan 8.270 nan 0.000 0.404 140 V N 1.829 121.803 119.914 0.099 0.000 2.610 140 V HA 0.582 4.701 4.120 -0.002 0.000 0.298 140 V C -0.813 175.317 176.094 0.059 0.000 1.067 140 V CA -0.742 61.588 62.300 0.049 0.000 0.894 140 V CB 1.750 33.585 31.823 0.020 0.000 1.015 140 V HN 0.790 nan 8.190 nan 0.000 0.432 141 R N 3.611 124.151 120.500 0.066 0.000 2.680 141 R HA 0.766 5.105 4.340 -0.002 0.000 0.269 141 R C -1.956 174.404 176.300 0.101 0.000 1.026 141 R CA -0.995 55.158 56.100 0.090 0.000 0.889 141 R CB 2.145 32.527 30.300 0.136 0.000 1.241 141 R HN 0.480 nan 8.270 nan 0.000 0.463 142 L N 2.205 123.502 121.223 0.123 0.000 2.349 142 L HA 0.277 4.616 4.340 -0.002 0.000 0.275 142 L C 0.226 177.316 176.870 0.368 0.000 1.115 142 L CA -0.104 54.840 54.840 0.173 0.000 0.820 142 L CB 1.024 43.105 42.059 0.037 0.000 1.135 142 L HN 0.813 nan 8.230 nan 0.000 0.445 143 L N 3.783 125.202 121.223 0.326 0.000 2.500 143 L HA 0.277 4.616 4.340 -0.002 0.000 0.219 143 L C 0.161 177.241 176.870 0.350 0.000 1.057 143 L CA -0.106 54.902 54.840 0.281 0.000 0.854 143 L CB 0.034 42.190 42.059 0.161 0.000 1.078 143 L HN 0.638 nan 8.230 nan 0.000 0.480 144 H N 0.738 119.992 119.070 0.305 0.000 3.024 144 H HA 0.410 4.964 4.556 -0.002 0.000 0.324 144 H C -1.825 173.665 175.328 0.271 0.000 1.347 144 H CA -0.688 55.533 56.048 0.288 0.000 1.182 144 H CB 2.362 32.190 29.762 0.111 0.000 1.889 144 H HN 0.007 nan 8.280 nan 0.000 0.528 145 K N 2.054 122.138 120.400 -0.526 0.000 2.587 145 K HA 0.795 5.114 4.320 -0.002 0.000 0.276 145 K C -2.197 174.138 176.600 -0.441 0.000 0.956 145 K CA -0.326 55.784 56.287 -0.295 0.000 0.857 145 K CB 1.641 34.079 32.500 -0.103 0.000 1.431 145 K HN 0.687 nan 8.250 nan 0.000 0.420 146 A N 0.750 123.470 122.820 -0.167 0.000 2.556 146 A HA 0.963 5.282 4.320 -0.002 0.000 0.294 146 A C -0.038 177.507 177.584 -0.065 0.000 1.091 146 A CA -0.429 51.581 52.037 -0.046 0.000 0.704 146 A CB 1.052 20.142 19.000 0.150 0.000 1.300 146 A HN 2.045 nan 8.150 nan 0.000 0.406 147 G N -0.778 108.019 108.800 -0.005 0.000 2.663 147 G HA2 0.623 4.582 3.960 -0.002 0.000 0.686 147 G HA3 0.623 4.582 3.960 -0.002 0.000 0.686 147 G C 0.951 175.832 174.900 -0.033 0.000 1.246 147 G CA 0.541 45.630 45.100 -0.018 0.000 0.795 147 G HN 3.143 nan 8.290 nan 0.000 0.627 148 G N -0.005 108.781 108.800 -0.024 0.000 2.707 148 G HA2 0.291 4.250 3.960 -0.002 0.000 0.686 148 G HA3 0.291 4.250 3.960 -0.002 0.000 0.686 148 G C 0.745 175.637 174.900 -0.014 0.000 1.315 148 G CA 0.671 45.751 45.100 -0.033 0.000 0.832 148 G HN 2.102 nan 8.290 nan 0.000 0.573 149 K N 0.395 120.784 120.400 -0.018 0.000 2.001 149 K HA -0.140 4.179 4.320 -0.002 0.000 0.214 149 K C 2.984 179.584 176.600 0.001 0.000 1.050 149 K CA 3.231 59.514 56.287 -0.007 0.000 0.934 149 K CB -0.678 31.814 32.500 -0.013 0.000 0.718 149 K HN 1.326 nan 8.250 nan 0.000 0.443 150 S N -0.641 115.056 115.700 -0.005 0.000 2.440 150 S HA -0.012 4.457 4.470 -0.002 0.000 0.240 150 S C 1.306 175.925 174.600 0.032 0.000 1.014 150 S CA 0.732 58.938 58.200 0.010 0.000 0.980 150 S CB -1.313 61.883 63.200 -0.007 0.000 0.775 150 S HN 0.782 nan 8.310 nan 0.000 0.499 151 G N 1.121 109.936 108.800 0.024 0.000 2.593 151 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.237 151 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.237 151 G C -0.491 174.438 174.900 0.048 0.000 1.312 151 G CA -0.002 45.122 45.100 0.039 0.000 0.896 151 G HN 0.687 nan 8.290 nan 0.000 0.574 152 E N -0.752 119.485 120.200 0.062 0.000 2.373 152 E HA 0.465 4.814 4.350 -0.002 0.000 0.267 152 E C -0.572 176.086 176.600 0.097 0.000 1.032 152 E CA -0.281 56.150 56.400 0.051 0.000 0.889 152 E CB 0.485 30.244 29.700 0.098 0.000 0.984 152 E HN 0.689 nan 8.360 nan 0.000 0.425 153 W N 4.444 125.631 121.300 -0.189 0.000 2.998 153 W HA 0.471 5.130 4.660 -0.001 0.000 0.335 153 W C -1.398 175.055 176.519 -0.111 0.000 1.110 153 W CA -0.871 56.400 57.345 -0.123 0.000 1.230 153 W CB 1.205 30.593 29.460 -0.120 0.000 1.405 153 W HN 0.459 nan 8.180 nan 0.000 0.493 154 R N 4.715 124.671 120.500 -0.906 0.000 2.725 154 R HA 0.508 4.847 4.340 -0.002 0.000 0.277 154 R C -0.091 175.398 176.300 -1.353 0.000 0.987 154 R CA -0.900 54.724 56.100 -0.793 0.000 0.901 154 R CB 1.926 32.070 30.300 -0.261 0.000 1.207 154 R HN 0.761 nan 8.270 nan 0.000 0.463 155 R N 0.000 119.928 120.500 -0.953 0.000 2.786 155 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 155 R CA 0.000 55.735 56.100 -0.608 0.000 0.921 155 R CB 0.000 30.216 30.300 -0.140 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535