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 2ide_1_D DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRR 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.895 174.900 -0.009 0.000 0.946 9 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 10 R N 1.722 122.216 120.500 -0.009 0.000 2.442 10 R HA 0.470 4.810 4.340 -0.000 0.000 0.291 10 R C -2.284 174.008 176.300 -0.013 0.000 1.069 10 R CA -0.765 55.329 56.100 -0.011 0.000 1.022 10 R CB 0.156 30.450 30.300 -0.010 0.000 0.976 10 R HN -0.063 nan 8.270 nan 0.000 0.443 11 P HA 0.090 nan 4.420 nan 0.000 0.266 11 P C -1.033 176.253 177.300 -0.023 0.000 1.195 11 P CA 0.114 63.202 63.100 -0.020 0.000 0.768 11 P CB 0.593 32.279 31.700 -0.023 0.000 0.838 12 R N 1.773 122.257 120.500 -0.026 0.000 2.698 12 R HA 0.483 4.823 4.340 -0.000 0.000 0.275 12 R C -0.763 175.511 176.300 -0.043 0.000 1.001 12 R CA -0.905 55.179 56.100 -0.027 0.000 0.896 12 R CB 1.965 32.258 30.300 -0.012 0.000 1.218 12 R HN 0.448 nan 8.270 nan 0.000 0.462 13 M N 3.405 122.966 119.600 -0.065 0.000 2.589 13 M HA 0.157 4.637 4.480 -0.000 0.000 0.340 13 M C -0.684 175.600 176.300 -0.027 0.000 1.308 13 M CA -0.616 54.601 55.300 -0.139 0.000 1.332 13 M CB 0.649 33.112 32.600 -0.228 0.000 1.219 13 M HN 0.366 nan 8.290 nan 0.000 0.467 14 V N 3.552 123.503 119.914 0.061 0.000 2.886 14 V HA -0.194 3.926 4.120 -0.000 0.000 0.294 14 V C 0.509 176.736 176.094 0.221 0.000 1.219 14 V CA 0.786 63.166 62.300 0.135 0.000 1.334 14 V CB -0.612 31.300 31.823 0.147 0.000 0.828 14 V HN 0.727 nan 8.190 nan 0.000 0.480 15 D N 4.665 125.131 120.400 0.110 0.000 2.358 15 D HA 0.205 4.845 4.640 -0.000 0.000 0.258 15 D C 0.609 176.937 176.300 0.046 0.000 1.223 15 D CA 0.050 54.104 54.000 0.090 0.000 0.886 15 D CB 1.353 42.178 40.800 0.042 0.000 1.120 15 D HN 0.459 nan 8.370 nan 0.000 0.482 16 V N 1.146 121.072 119.914 0.020 0.000 3.176 16 V HA 0.146 4.266 4.120 -0.000 0.000 0.332 16 V C 1.429 177.496 176.094 -0.045 0.000 1.414 16 V CA -0.014 62.246 62.300 -0.066 0.000 1.133 16 V CB -0.071 31.621 31.823 -0.219 0.000 1.088 16 V HN 0.426 nan 8.190 nan 0.000 0.473 17 T N 0.943 115.490 114.554 -0.011 0.000 2.788 17 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 17 T C 1.022 175.711 174.700 -0.019 0.000 1.044 17 T CA 1.684 63.777 62.100 -0.010 0.000 1.139 17 T CB -0.243 68.626 68.868 0.002 0.000 0.867 17 T HN 0.671 nan 8.240 nan 0.000 0.454 18 E N 1.662 121.851 120.200 -0.017 0.000 2.368 18 E HA 0.266 4.616 4.350 -0.000 0.000 0.283 18 E C -0.344 176.240 176.600 -0.028 0.000 1.476 18 E CA 0.061 56.450 56.400 -0.019 0.000 1.786 18 E CB 0.191 29.883 29.700 -0.013 0.000 1.518 18 E HN 0.419 nan 8.360 nan 0.000 0.456 19 K N 1.137 121.514 120.400 -0.038 0.000 2.502 19 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 19 K C -2.756 173.813 176.600 -0.052 0.000 0.938 19 K CA -2.131 54.128 56.287 -0.046 0.000 0.819 19 K CB 2.138 34.602 32.500 -0.062 0.000 1.333 19 K HN -0.068 nan 8.250 nan 0.000 0.434 20 P HA -0.039 nan 4.420 nan 0.000 0.264 20 P C -1.156 176.101 177.300 -0.073 0.000 1.193 20 P CA 0.080 63.147 63.100 -0.056 0.000 0.763 20 P CB 0.463 32.135 31.700 -0.047 0.000 0.810 21 E N 2.340 122.487 120.200 -0.088 0.000 2.146 21 E HA 0.395 4.745 4.350 -0.000 0.000 0.282 21 E C -0.546 175.957 176.600 -0.162 0.000 0.989 21 E CA -0.457 55.876 56.400 -0.113 0.000 0.799 21 E CB 0.484 30.117 29.700 -0.112 0.000 1.088 21 E HN 0.523 nan 8.360 nan 0.000 0.397 22 T N 0.521 114.979 114.554 -0.161 0.000 2.812 22 T HA 0.414 4.764 4.350 -0.000 0.000 0.294 22 T C -0.344 174.252 174.700 -0.174 0.000 1.159 22 T CA -0.852 61.123 62.100 -0.210 0.000 1.008 22 T CB 0.365 69.184 68.868 -0.083 0.000 1.289 22 T HN 0.268 nan 8.240 nan 0.000 0.514 23 F N 1.681 121.634 119.950 0.006 0.000 2.504 23 F HA 0.476 5.003 4.527 -0.000 0.000 0.369 23 F C 1.460 177.270 175.800 0.016 0.000 1.082 23 F CA -0.650 57.357 58.000 0.012 0.000 1.216 23 F CB 0.741 39.752 39.000 0.018 0.000 1.108 23 F HN 0.148 nan 8.300 nan 0.000 0.554 24 R N 1.693 122.317 120.500 0.208 0.000 2.711 24 R HA 0.607 4.947 4.340 -0.000 0.000 0.284 24 R C -0.678 175.693 176.300 0.119 0.000 0.968 24 R CA -0.789 55.384 56.100 0.123 0.000 0.924 24 R CB 2.044 32.384 30.300 0.067 0.000 1.162 24 R HN 0.598 nan 8.270 nan 0.000 0.465 25 T N -0.345 114.275 114.554 0.109 0.000 2.932 25 T HA 0.713 5.063 4.350 -0.000 0.000 0.318 25 T C -1.858 172.918 174.700 0.127 0.000 1.265 25 T CA -0.439 61.734 62.100 0.120 0.000 1.036 25 T CB 1.554 70.513 68.868 0.152 0.000 1.209 25 T HN 0.706 nan 8.240 nan 0.000 0.484 26 A N 2.552 125.446 122.820 0.123 0.000 2.520 26 A HA 0.784 5.104 4.320 -0.000 0.000 0.298 26 A C -0.669 176.994 177.584 0.131 0.000 1.051 26 A CA -0.667 51.444 52.037 0.122 0.000 0.690 26 A CB 1.981 21.018 19.000 0.061 0.000 1.281 26 A HN 0.759 nan 8.150 nan 0.000 0.402 27 T N 1.061 115.716 114.554 0.168 0.000 2.881 27 T HA 0.769 5.119 4.350 -0.000 0.000 0.290 27 T C -0.172 174.603 174.700 0.124 0.000 1.000 27 T CA 0.247 62.425 62.100 0.131 0.000 0.978 27 T CB 1.585 70.537 68.868 0.140 0.000 0.997 27 T HN 1.604 nan 8.240 nan 0.000 0.443 28 A N 2.708 125.571 122.820 0.072 0.000 2.486 28 A HA 0.979 5.299 4.320 -0.000 0.000 0.289 28 A C -0.903 176.687 177.584 0.010 0.000 1.176 28 A CA -0.876 51.197 52.037 0.060 0.000 0.757 28 A CB 1.675 20.700 19.000 0.042 0.000 1.337 28 A HN 0.886 nan 8.150 nan 0.000 0.423 29 E N -0.703 119.490 120.200 -0.011 0.000 2.433 29 E HA 0.779 5.129 4.350 -0.000 0.000 0.278 29 E C -0.957 175.557 176.600 -0.144 0.000 0.976 29 E CA -0.724 55.602 56.400 -0.123 0.000 0.793 29 E CB 1.988 31.588 29.700 -0.166 0.000 1.311 29 E HN 1.585 nan 8.360 nan 0.000 0.460 30 A N 0.944 123.571 122.820 -0.322 0.000 2.609 30 A HA 0.752 5.072 4.320 -0.000 0.000 0.291 30 A C -1.921 175.399 177.584 -0.440 0.000 1.096 30 A CA -0.793 51.126 52.037 -0.195 0.000 0.684 30 A CB 1.073 20.034 19.000 -0.066 0.000 1.282 30 A HN 0.454 nan 8.150 nan 0.000 0.412 31 F N -0.438 119.528 119.950 0.026 0.000 2.588 31 F HA 0.657 5.184 4.527 -0.000 0.000 0.314 31 F C -0.226 175.593 175.800 0.031 0.000 1.069 31 F CA -0.778 57.238 58.000 0.027 0.000 0.931 31 F CB 2.638 41.652 39.000 0.025 0.000 1.260 31 F HN 0.302 nan 8.300 nan 0.000 0.465 32 V N 1.683 121.736 119.914 0.232 0.000 2.409 32 V HA 0.282 4.402 4.120 -0.000 0.000 0.290 32 V C -0.648 175.535 176.094 0.147 0.000 1.017 32 V CA -0.958 61.438 62.300 0.159 0.000 0.841 32 V CB 1.436 33.335 31.823 0.126 0.000 1.003 32 V HN 0.681 nan 8.190 nan 0.000 0.426 33 E N 5.311 125.583 120.200 0.120 0.000 2.259 33 E HA 0.472 4.822 4.350 -0.000 0.000 0.281 33 E C -0.932 175.714 176.600 0.076 0.000 1.037 33 E CA -0.338 56.112 56.400 0.084 0.000 0.854 33 E CB 1.494 31.226 29.700 0.054 0.000 1.051 33 E HN 0.503 nan 8.360 nan 0.000 0.409 34 L N 2.386 123.646 121.223 0.061 0.000 2.343 34 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 34 L C 0.915 177.806 176.870 0.035 0.000 1.056 34 L CA -0.816 54.053 54.840 0.049 0.000 0.804 34 L CB 1.169 43.253 42.059 0.042 0.000 1.203 34 L HN 0.567 nan 8.230 nan 0.000 0.440 35 T N -3.043 111.528 114.554 0.030 0.000 2.824 35 T HA 0.128 4.478 4.350 -0.000 0.000 0.277 35 T C 0.825 175.534 174.700 0.015 0.000 0.975 35 T CA -0.586 61.527 62.100 0.021 0.000 0.966 35 T CB 1.485 70.364 68.868 0.019 0.000 1.054 35 T HN 0.763 nan 8.240 nan 0.000 0.533 36 E N 0.159 120.366 120.200 0.011 0.000 2.106 36 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 36 E C 1.689 178.292 176.600 0.005 0.000 0.984 36 E CA 1.263 57.668 56.400 0.008 0.000 0.806 36 E CB -0.069 29.635 29.700 0.006 0.000 0.750 36 E HN 0.771 nan 8.360 nan 0.000 0.458 37 E N 0.644 120.846 120.200 0.003 0.000 2.051 37 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 37 E C 1.917 178.514 176.600 -0.005 0.000 0.991 37 E CA 1.361 57.760 56.400 -0.002 0.000 0.799 37 E CB -0.313 29.384 29.700 -0.004 0.000 0.748 37 E HN 0.379 nan 8.360 nan 0.000 0.449 38 A N 0.983 123.801 122.820 -0.003 0.000 1.898 38 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 38 A C 2.195 179.779 177.584 0.000 0.000 1.181 38 A CA 0.952 52.985 52.037 -0.007 0.000 0.620 38 A CB -0.688 18.310 19.000 -0.003 0.000 0.819 38 A HN 0.251 nan 8.150 nan 0.000 0.442 39 L N -0.522 120.706 121.223 0.007 0.000 1.989 39 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 39 L C 2.879 179.752 176.870 0.006 0.000 1.071 39 L CA 2.086 56.932 54.840 0.010 0.000 0.749 39 L CB -0.422 41.645 42.059 0.013 0.000 0.890 39 L HN 0.515 nan 8.230 nan 0.000 0.431 40 S N -0.651 115.051 115.700 0.003 0.000 2.359 40 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 40 S C 2.074 176.673 174.600 -0.002 0.000 1.035 40 S CA 1.501 59.702 58.200 0.001 0.000 1.018 40 S CB -0.227 62.973 63.200 -0.000 0.000 0.876 40 S HN 0.575 nan 8.310 nan 0.000 0.448 41 A N 1.578 124.395 122.820 -0.005 0.000 1.908 41 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 41 A C 2.309 179.889 177.584 -0.007 0.000 1.181 41 A CA 1.610 53.642 52.037 -0.009 0.000 0.627 41 A CB -0.990 18.000 19.000 -0.016 0.000 0.818 41 A HN 0.596 nan 8.150 nan 0.000 0.445 42 L N -0.399 120.821 121.223 -0.004 0.000 2.012 42 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 42 L C 2.516 179.387 176.870 0.001 0.000 1.073 42 L CA 2.186 57.025 54.840 -0.001 0.000 0.748 42 L CB -0.479 41.583 42.059 0.005 0.000 0.891 42 L HN 0.541 nan 8.230 nan 0.000 0.431 43 E N -0.483 119.719 120.200 0.002 0.000 2.333 43 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 43 E C 1.602 178.203 176.600 0.001 0.000 1.007 43 E CA 0.791 57.193 56.400 0.003 0.000 0.845 43 E CB 0.082 29.785 29.700 0.004 0.000 0.766 43 E HN 0.444 nan 8.360 nan 0.000 0.507 44 K N -0.816 119.584 120.400 -0.001 0.000 2.404 44 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 44 K C 0.882 177.480 176.600 -0.003 0.000 1.023 44 K CA 0.423 56.708 56.287 -0.002 0.000 1.094 44 K CB 1.037 33.535 32.500 -0.003 0.000 0.841 44 K HN 0.208 nan 8.250 nan 0.000 0.523 45 G N -0.088 108.710 108.800 -0.003 0.000 2.184 45 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.206 45 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.206 45 G C 0.404 175.300 174.900 -0.006 0.000 0.995 45 G CA -0.372 44.726 45.100 -0.004 0.000 0.651 45 G HN 0.668 nan 8.290 nan 0.000 0.511 46 G N -2.086 106.709 108.800 -0.009 0.000 2.318 46 G HA2 0.325 4.285 3.960 -0.000 0.000 0.367 46 G HA3 0.325 4.285 3.960 -0.000 0.000 0.367 46 G C 0.630 175.520 174.900 -0.017 0.000 1.260 46 G CA 1.035 46.127 45.100 -0.014 0.000 1.055 46 G HN 1.737 nan 8.290 nan 0.000 0.484 47 V N -2.465 117.435 119.914 -0.023 0.000 3.376 47 V HA 0.639 4.759 4.120 -0.000 0.000 0.313 47 V C 1.603 177.685 176.094 -0.020 0.000 1.393 47 V CA 1.408 63.693 62.300 -0.025 0.000 1.125 47 V CB -0.141 31.660 31.823 -0.037 0.000 1.037 47 V HN 2.993 nan 8.190 nan 0.000 0.440 48 G N 0.882 109.672 108.800 -0.016 0.000 2.184 48 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 48 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 48 G C 0.639 175.531 174.900 -0.012 0.000 0.995 48 G CA 0.280 45.372 45.100 -0.013 0.000 0.651 48 G HN 0.491 nan 8.290 nan 0.000 0.511 49 K N 0.220 120.611 120.400 -0.015 0.000 2.361 49 K HA 0.487 4.807 4.320 -0.000 0.000 0.194 49 K C 1.215 177.810 176.600 -0.009 0.000 1.032 49 K CA 0.734 57.013 56.287 -0.013 0.000 1.048 49 K CB 0.724 33.214 32.500 -0.017 0.000 0.842 49 K HN 1.303 nan 8.250 nan 0.000 0.526 50 G N 1.267 110.061 108.800 -0.009 0.000 2.354 50 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.582 50 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.582 50 G C -1.828 173.068 174.900 -0.006 0.000 1.316 50 G CA -0.957 44.139 45.100 -0.006 0.000 0.995 50 G HN 0.086 nan 8.290 nan 0.000 0.573 51 D N 0.836 121.234 120.400 -0.004 0.000 2.389 51 D HA 0.271 4.911 4.640 -0.000 0.000 0.263 51 D C -0.770 175.529 176.300 -0.002 0.000 1.255 51 D CA -1.133 52.866 54.000 -0.003 0.000 0.914 51 D CB 1.380 42.179 40.800 -0.001 0.000 1.116 51 D HN -0.009 nan 8.370 nan 0.000 0.502 52 P HA -0.135 nan 4.420 nan 0.000 0.216 52 P C 1.630 178.933 177.300 0.004 0.000 1.153 52 P CA 0.986 64.086 63.100 -0.000 0.000 0.858 52 P CB 0.244 31.943 31.700 -0.002 0.000 0.789 53 L N -1.651 119.574 121.223 0.004 0.000 2.109 53 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 53 L C 2.344 179.215 176.870 0.002 0.000 1.086 53 L CA 1.132 55.975 54.840 0.004 0.000 0.760 53 L CB -1.130 40.931 42.059 0.004 0.000 0.910 53 L HN -0.126 nan 8.230 nan 0.000 0.437 54 V N -0.410 119.504 119.914 0.001 0.000 2.307 54 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 54 V C 2.447 178.542 176.094 0.001 0.000 1.045 54 V CA 1.399 63.699 62.300 0.000 0.000 1.024 54 V CB -0.157 31.666 31.823 0.000 0.000 0.651 54 V HN 0.191 nan 8.190 nan 0.000 0.449 55 V N 0.293 120.209 119.914 0.003 0.000 2.427 55 V HA -0.180 3.939 4.120 -0.000 0.000 0.248 55 V C 2.647 178.745 176.094 0.007 0.000 1.051 55 V CA 1.787 64.089 62.300 0.004 0.000 1.048 55 V CB -1.034 30.792 31.823 0.004 0.000 0.666 55 V HN 0.540 nan 8.190 nan 0.000 0.456 56 A N -0.726 122.098 122.820 0.008 0.000 1.898 56 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 56 A C 2.257 179.843 177.584 0.004 0.000 1.181 56 A CA 1.643 53.686 52.037 0.010 0.000 0.620 56 A CB -0.504 18.505 19.000 0.013 0.000 0.819 56 A HN 0.475 nan 8.150 nan 0.000 0.442 57 Q N -0.497 119.303 119.800 0.000 0.000 2.096 57 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 57 Q C 2.006 178.005 176.000 -0.001 0.000 0.982 57 Q CA 1.838 57.639 55.803 -0.004 0.000 0.850 57 Q CB -0.354 28.381 28.738 -0.005 0.000 0.901 57 Q HN 0.516 nan 8.270 nan 0.000 0.422 58 L N 0.724 121.948 121.223 0.001 0.000 2.093 58 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 58 L C 2.320 179.192 176.870 0.004 0.000 1.085 58 L CA 1.946 56.787 54.840 0.002 0.000 0.755 58 L CB -0.825 41.236 42.059 0.003 0.000 0.904 58 L HN 0.209 nan 8.230 nan 0.000 0.435 59 A N -0.704 122.119 122.820 0.005 0.000 1.940 59 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 59 A C 2.337 179.924 177.584 0.006 0.000 1.176 59 A CA 1.555 53.596 52.037 0.008 0.000 0.631 59 A CB -1.478 17.529 19.000 0.012 0.000 0.814 59 A HN 0.503 nan 8.150 nan 0.000 0.446 60 G N 0.061 108.863 108.800 0.003 0.000 2.418 60 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 60 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 60 G C 1.515 176.416 174.900 0.002 0.000 1.158 60 G CA 1.132 46.232 45.100 0.001 0.000 0.771 60 G HN 0.495 nan 8.290 nan 0.000 0.545 61 I N 0.286 120.857 120.570 0.002 0.000 2.252 61 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 61 I C 2.685 178.805 176.117 0.005 0.000 1.102 61 I CA 0.612 61.914 61.300 0.004 0.000 1.385 61 I CB -0.216 37.786 38.000 0.003 0.000 1.064 61 I HN 0.118 nan 8.210 nan 0.000 0.414 62 L N 0.559 121.785 121.223 0.005 0.000 2.083 62 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 62 L C 2.856 179.730 176.870 0.007 0.000 1.083 62 L CA 1.280 56.123 54.840 0.006 0.000 0.752 62 L CB -0.691 41.372 42.059 0.006 0.000 0.899 62 L HN 0.241 nan 8.230 nan 0.000 0.433 63 A N 0.048 122.872 122.820 0.006 0.000 1.902 63 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 63 A C 2.567 180.155 177.584 0.007 0.000 1.181 63 A CA 1.634 53.675 52.037 0.006 0.000 0.623 63 A CB -0.709 18.294 19.000 0.005 0.000 0.818 63 A HN 0.393 nan 8.150 nan 0.000 0.443 64 A N 0.100 122.924 122.820 0.007 0.000 1.892 64 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 64 A C 2.100 179.691 177.584 0.011 0.000 1.188 64 A CA 1.966 54.009 52.037 0.010 0.000 0.631 64 A CB -0.507 18.500 19.000 0.011 0.000 0.822 64 A HN 0.546 nan 8.150 nan 0.000 0.447 65 K N -0.498 119.909 120.400 0.010 0.000 2.211 65 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 65 K C 1.444 178.050 176.600 0.010 0.000 1.050 65 K CA 1.406 57.699 56.287 0.011 0.000 0.945 65 K CB -0.110 32.396 32.500 0.010 0.000 0.732 65 K HN 0.449 nan 8.250 nan 0.000 0.451 66 K N 0.084 120.489 120.400 0.008 0.000 2.374 66 K HA 0.071 4.391 4.320 -0.000 0.000 0.196 66 K C 1.536 178.139 176.600 0.005 0.000 1.023 66 K CA 0.187 56.478 56.287 0.006 0.000 1.103 66 K CB 0.414 32.917 32.500 0.005 0.000 0.848 66 K HN 0.011 nan 8.250 nan 0.000 0.528 67 T N 1.646 116.204 114.554 0.007 0.000 2.624 67 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 67 T C 2.039 176.741 174.700 0.003 0.000 1.041 67 T CA 1.918 64.022 62.100 0.006 0.000 1.159 67 T CB -0.289 68.585 68.868 0.010 0.000 0.863 67 T HN 0.385 nan 8.240 nan 0.000 0.434 68 A N 1.634 124.458 122.820 0.006 0.000 2.076 68 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 68 A C 2.050 179.629 177.584 -0.009 0.000 1.160 68 A CA 1.672 53.709 52.037 0.000 0.000 0.653 68 A CB -0.488 18.516 19.000 0.007 0.000 0.801 68 A HN 0.494 nan 8.150 nan 0.000 0.455 69 D N -0.502 119.895 120.400 -0.005 0.000 2.249 69 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 69 D C 1.785 178.080 176.300 -0.009 0.000 0.962 69 D CA 0.794 54.790 54.000 -0.007 0.000 0.860 69 D CB 0.061 40.859 40.800 -0.003 0.000 0.955 69 D HN 0.483 nan 8.370 nan 0.000 0.505 70 L N 0.389 121.608 121.223 -0.007 0.000 2.253 70 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 70 L C 0.674 177.537 176.870 -0.012 0.000 1.078 70 L CA 0.369 55.204 54.840 -0.008 0.000 0.805 70 L CB 0.385 42.441 42.059 -0.005 0.000 0.963 70 L HN -0.108 nan 8.230 nan 0.000 0.459 71 I N 0.881 121.443 120.570 -0.013 0.000 2.291 71 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 71 I C -1.404 174.697 176.117 -0.027 0.000 1.050 71 I CA -2.346 58.944 61.300 -0.017 0.000 1.245 71 I CB 0.343 38.335 38.000 -0.013 0.000 1.405 71 I HN -0.191 nan 8.210 nan 0.000 0.478 72 P HA -0.204 nan 4.420 nan 0.000 0.218 72 P C 1.346 178.609 177.300 -0.062 0.000 1.165 72 P CA 1.757 64.834 63.100 -0.040 0.000 0.922 72 P CB 0.232 31.912 31.700 -0.033 0.000 0.794 73 L N -2.493 118.690 121.223 -0.067 0.000 2.629 73 L HA 0.150 4.490 4.340 -0.000 0.000 0.230 73 L C 0.981 177.761 176.870 -0.149 0.000 1.151 73 L CA -0.569 54.205 54.840 -0.109 0.000 0.924 73 L CB -0.542 41.469 42.059 -0.079 0.000 1.137 73 L HN 0.063 nan 8.230 nan 0.000 0.457 74 C N 0.713 119.959 119.300 -0.090 0.000 2.601 74 C HA 0.220 4.680 4.460 -0.000 0.000 0.409 74 C C 0.744 175.683 174.990 -0.084 0.000 1.293 74 C CA -0.374 58.622 59.018 -0.036 0.000 2.101 74 C CB -0.327 27.414 27.740 0.002 0.000 2.639 74 C HN 0.379 nan 8.230 nan 0.000 0.592 75 H N 5.312 124.376 119.070 -0.011 0.000 2.646 75 H HA 0.337 4.893 4.556 -0.000 0.000 0.325 75 H C -1.883 173.441 175.328 -0.006 0.000 1.075 75 H CA -0.924 55.119 56.048 -0.009 0.000 1.421 75 H CB 0.330 30.086 29.762 -0.010 0.000 1.461 75 H HN 0.578 nan 8.280 nan 0.000 0.525 76 P HA 0.111 nan 4.420 nan 0.000 0.276 76 P C -0.849 176.490 177.300 0.065 0.000 1.243 76 P CA 0.071 63.204 63.100 0.055 0.000 0.768 76 P CB 0.849 32.568 31.700 0.030 0.000 0.856 77 L N 5.166 126.418 121.223 0.049 0.000 2.409 77 L HA 0.532 4.872 4.340 -0.000 0.000 0.262 77 L C -2.167 174.720 176.870 0.029 0.000 0.992 77 L CA -2.287 52.576 54.840 0.038 0.000 0.817 77 L CB 2.534 44.614 42.059 0.036 0.000 1.350 77 L HN 0.253 nan 8.230 nan 0.000 0.411 78 P HA 0.303 nan 4.420 nan 0.000 0.281 78 P C -1.238 176.080 177.300 0.029 0.000 1.252 78 P CA -0.242 62.873 63.100 0.025 0.000 0.778 78 P CB 1.015 32.728 31.700 0.023 0.000 0.895 79 L N 3.092 124.332 121.223 0.028 0.000 2.275 79 L HA 0.278 4.618 4.340 -0.000 0.000 0.288 79 L C 1.721 178.610 176.870 0.032 0.000 1.046 79 L CA -0.328 54.531 54.840 0.031 0.000 0.805 79 L CB 1.398 43.473 42.059 0.026 0.000 1.193 79 L HN 0.462 nan 8.230 nan 0.000 0.426 80 T N -1.926 112.652 114.554 0.040 0.000 3.060 80 T HA 0.300 4.650 4.350 -0.000 0.000 0.249 80 T C 0.612 175.328 174.700 0.027 0.000 1.079 80 T CA 0.157 62.280 62.100 0.039 0.000 1.013 80 T CB 0.421 69.324 68.868 0.059 0.000 0.975 80 T HN 0.693 nan 8.240 nan 0.000 0.518 81 G N 0.093 108.908 108.800 0.025 0.000 2.752 81 G HA2 0.529 4.489 3.960 -0.000 0.000 0.298 81 G HA3 0.529 4.489 3.960 -0.000 0.000 0.298 81 G C -2.006 172.904 174.900 0.016 0.000 1.434 81 G CA -0.574 44.536 45.100 0.016 0.000 1.004 81 G HN 0.266 nan 8.290 nan 0.000 0.560 82 V N 1.830 121.750 119.914 0.011 0.000 2.655 82 V HA 0.583 4.703 4.120 -0.000 0.000 0.301 82 V C -1.135 174.961 176.094 0.004 0.000 1.082 82 V CA -0.919 61.387 62.300 0.010 0.000 0.899 82 V CB 1.894 33.723 31.823 0.010 0.000 1.014 82 V HN 0.738 nan 8.190 nan 0.000 0.429 83 E N 3.207 123.409 120.200 0.003 0.000 2.234 83 E HA 0.725 5.075 4.350 -0.000 0.000 0.266 83 E C -1.443 175.154 176.600 -0.004 0.000 0.877 83 E CA -0.496 55.902 56.400 -0.002 0.000 0.758 83 E CB 2.980 32.677 29.700 -0.005 0.000 1.170 83 E HN 0.402 nan 8.360 nan 0.000 0.415 84 V N 3.410 123.319 119.914 -0.008 0.000 2.686 84 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 84 V C -0.367 175.717 176.094 -0.017 0.000 1.065 84 V CA -0.871 61.421 62.300 -0.013 0.000 0.894 84 V CB 2.206 34.022 31.823 -0.011 0.000 1.004 84 V HN 0.434 nan 8.190 nan 0.000 0.424 85 R N 2.920 123.404 120.500 -0.026 0.000 2.513 85 R HA 0.702 5.042 4.340 -0.000 0.000 0.301 85 R C -1.527 174.750 176.300 -0.038 0.000 0.968 85 R CA -0.573 55.510 56.100 -0.027 0.000 0.872 85 R CB 2.196 32.479 30.300 -0.028 0.000 1.177 85 R HN 0.477 nan 8.270 nan 0.000 0.444 86 V N 4.544 124.441 119.914 -0.028 0.000 2.376 86 V HA 0.296 4.416 4.120 -0.000 0.000 0.287 86 V C -0.106 175.979 176.094 -0.016 0.000 1.015 86 V CA -0.702 61.581 62.300 -0.028 0.000 0.834 86 V CB 1.664 33.477 31.823 -0.017 0.000 1.001 86 V HN 0.687 nan 8.190 nan 0.000 0.428 87 E N 5.439 125.629 120.200 -0.016 0.000 2.266 87 E HA 0.484 4.834 4.350 -0.000 0.000 0.268 87 E C -1.277 175.335 176.600 0.020 0.000 0.879 87 E CA -0.919 55.482 56.400 0.002 0.000 0.762 87 E CB 3.182 32.883 29.700 0.002 0.000 1.199 87 E HN 0.489 nan 8.360 nan 0.000 0.422 88 L N 3.338 124.575 121.223 0.024 0.000 2.281 88 L HA 0.298 4.638 4.340 -0.000 0.000 0.285 88 L C -0.622 176.273 176.870 0.042 0.000 1.074 88 L CA -0.665 54.196 54.840 0.035 0.000 0.817 88 L CB 0.316 42.390 42.059 0.026 0.000 1.168 88 L HN 0.537 nan 8.230 nan 0.000 0.434 89 L N 6.295 127.554 121.223 0.060 0.000 2.360 89 L HA 0.214 4.554 4.340 -0.000 0.000 0.265 89 L C 1.175 178.073 176.870 0.047 0.000 1.066 89 L CA -0.292 54.584 54.840 0.060 0.000 0.929 89 L CB 0.965 43.079 42.059 0.092 0.000 1.306 89 L HN 0.708 nan 8.230 nan 0.000 0.434 90 K N 2.226 122.646 120.400 0.033 0.000 2.015 90 K HA -0.262 4.058 4.320 -0.000 0.000 0.216 90 K C 2.047 178.661 176.600 0.022 0.000 1.052 90 K CA 2.169 58.471 56.287 0.025 0.000 0.937 90 K CB 0.049 32.560 32.500 0.019 0.000 0.719 90 K HN 0.701 nan 8.250 nan 0.000 0.446 91 A N 0.912 123.743 122.820 0.019 0.000 1.940 91 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 91 A C 1.689 179.281 177.584 0.013 0.000 1.176 91 A CA 1.922 53.967 52.037 0.014 0.000 0.631 91 A CB -0.451 18.557 19.000 0.012 0.000 0.814 91 A HN 0.507 nan 8.150 nan 0.000 0.446 92 E N -0.716 119.495 120.200 0.019 0.000 2.481 92 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 92 E C -0.348 176.263 176.600 0.018 0.000 1.047 92 E CA 0.134 56.541 56.400 0.013 0.000 0.867 92 E CB -0.052 29.657 29.700 0.016 0.000 0.858 92 E HN 0.540 nan 8.360 nan 0.000 0.513 93 K N 0.704 121.120 120.400 0.027 0.000 3.150 93 K HA -0.241 4.079 4.320 -0.000 0.000 0.267 93 K C -0.503 176.124 176.600 0.046 0.000 1.028 93 K CA 0.689 56.995 56.287 0.030 0.000 0.753 93 K CB -1.585 30.927 32.500 0.020 0.000 1.288 93 K HN 0.286 nan 8.250 nan 0.000 0.473 94 R N -2.546 117.995 120.500 0.068 0.000 2.710 94 R HA 0.619 4.959 4.340 -0.000 0.000 0.270 94 R C -1.182 175.198 176.300 0.133 0.000 1.021 94 R CA -1.247 54.918 56.100 0.109 0.000 0.889 94 R CB 1.404 31.782 30.300 0.130 0.000 1.243 94 R HN -0.070 nan 8.270 nan 0.000 0.464 95 V N 1.770 121.770 119.914 0.144 0.000 2.435 95 V HA 0.506 4.626 4.120 -0.000 0.000 0.290 95 V C -0.079 176.077 176.094 0.104 0.000 1.030 95 V CA -0.720 61.641 62.300 0.102 0.000 0.881 95 V CB 1.464 33.325 31.823 0.062 0.000 0.983 95 V HN 0.688 nan 8.190 nan 0.000 0.445 96 R N 4.264 124.775 120.500 0.019 0.000 2.445 96 R HA 0.745 5.085 4.340 -0.000 0.000 0.308 96 R C -1.512 174.658 176.300 -0.218 0.000 0.961 96 R CA -0.573 55.392 56.100 -0.225 0.000 0.862 96 R CB 1.268 31.482 30.300 -0.144 0.000 1.144 96 R HN 0.663 nan 8.270 nan 0.000 0.447 97 I N 2.888 123.266 120.570 -0.320 0.000 2.509 97 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 97 I C -0.605 175.391 176.117 -0.202 0.000 1.020 97 I CA -0.438 60.749 61.300 -0.188 0.000 1.088 97 I CB 2.225 40.147 38.000 -0.131 0.000 1.267 97 I HN 0.591 nan 8.210 nan 0.000 0.430 98 E N 4.447 124.576 120.200 -0.119 0.000 2.293 98 E HA 0.858 5.208 4.350 -0.000 0.000 0.270 98 E C -1.295 175.278 176.600 -0.045 0.000 0.879 98 E CA -1.129 55.221 56.400 -0.085 0.000 0.756 98 E CB 2.631 32.290 29.700 -0.067 0.000 1.208 98 E HN 0.626 nan 8.360 nan 0.000 0.428 99 A N 1.658 124.465 122.820 -0.023 0.000 2.455 99 A HA 0.690 5.010 4.320 -0.000 0.000 0.300 99 A C -0.952 176.641 177.584 0.014 0.000 1.040 99 A CA -0.609 51.424 52.037 -0.006 0.000 0.697 99 A CB 1.969 20.965 19.000 -0.006 0.000 1.265 99 A HN 0.417 nan 8.150 nan 0.000 0.407 100 T N 1.591 116.155 114.554 0.016 0.000 2.841 100 T HA 0.590 4.940 4.350 -0.000 0.000 0.285 100 T C -0.842 173.875 174.700 0.029 0.000 0.991 100 T CA -0.302 61.816 62.100 0.031 0.000 0.966 100 T CB 1.298 70.180 68.868 0.024 0.000 0.962 100 T HN 0.612 nan 8.240 nan 0.000 0.438 101 V N 4.077 124.016 119.914 0.041 0.000 2.604 101 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 101 V C -0.276 175.847 176.094 0.048 0.000 1.043 101 V CA -0.917 61.405 62.300 0.037 0.000 0.888 101 V CB 2.104 33.946 31.823 0.033 0.000 0.995 101 V HN 0.736 nan 8.190 nan 0.000 0.429 102 K N 1.458 121.884 120.400 0.044 0.000 2.395 102 K HA 0.889 5.209 4.320 -0.000 0.000 0.247 102 K C -0.759 175.881 176.600 0.067 0.000 0.973 102 K CA -0.682 55.640 56.287 0.058 0.000 0.828 102 K CB 2.429 34.955 32.500 0.043 0.000 1.272 102 K HN 0.761 nan 8.250 nan 0.000 0.439 103 T N 0.072 114.685 114.554 0.098 0.000 2.686 103 T HA 0.269 4.619 4.350 -0.000 0.000 0.308 103 T C -2.113 172.680 174.700 0.155 0.000 1.667 103 T CA -0.885 61.276 62.100 0.102 0.000 0.987 103 T CB 1.012 69.917 68.868 0.062 0.000 1.652 103 T HN 0.505 nan 8.240 nan 0.000 0.496 104 K N 1.474 121.942 120.400 0.113 0.000 2.483 104 K HA 0.813 5.133 4.320 -0.000 0.000 0.256 104 K C -0.723 175.868 176.600 -0.014 0.000 0.961 104 K CA -0.753 55.562 56.287 0.048 0.000 0.873 104 K CB 1.703 34.214 32.500 0.018 0.000 1.107 104 K HN 0.774 nan 8.250 nan 0.000 0.432 105 A N 2.095 124.893 122.820 -0.038 0.000 2.493 105 A HA 0.386 4.706 4.320 -0.000 0.000 0.300 105 A C -0.792 176.749 177.584 -0.072 0.000 1.152 105 A CA -0.769 51.239 52.037 -0.049 0.000 0.643 105 A CB 0.779 19.760 19.000 -0.031 0.000 1.316 105 A HN 0.600 nan 8.150 nan 0.000 0.469 106 E N -0.150 119.998 120.200 -0.087 0.000 2.479 106 E HA 0.291 4.641 4.350 -0.000 0.000 0.193 106 E C 0.100 176.618 176.600 -0.137 0.000 1.049 106 E CA 0.880 57.218 56.400 -0.104 0.000 0.870 106 E CB 0.800 30.436 29.700 -0.106 0.000 0.944 106 E HN 0.479 nan 8.360 nan 0.000 0.492 107 T N -0.702 113.770 114.554 -0.137 0.000 2.894 107 T HA 0.557 4.907 4.350 -0.000 0.000 0.309 107 T C 0.005 174.658 174.700 -0.078 0.000 1.208 107 T CA -0.502 61.506 62.100 -0.153 0.000 1.016 107 T CB 1.207 69.885 68.868 -0.317 0.000 1.192 107 T HN 0.131 nan 8.240 nan 0.000 0.491 108 G N 0.420 109.186 108.800 -0.057 0.000 2.684 108 G HA2 0.439 4.399 3.960 -0.000 0.000 0.255 108 G HA3 0.439 4.399 3.960 -0.000 0.000 0.255 108 G C 0.712 175.608 174.900 -0.008 0.000 1.219 108 G CA 0.117 45.202 45.100 -0.026 0.000 0.901 108 G HN 1.244 nan 8.290 nan 0.000 0.548 109 V N -2.148 117.769 119.914 0.006 0.000 2.940 109 V HA 0.322 4.442 4.120 -0.000 0.000 0.366 109 V C 1.056 177.157 176.094 0.012 0.000 1.353 109 V CA -0.153 62.157 62.300 0.016 0.000 1.232 109 V CB 0.026 31.867 31.823 0.030 0.000 1.278 109 V HN 0.567 nan 8.190 nan 0.000 0.546 110 E N 0.655 120.851 120.200 -0.007 0.000 2.110 110 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 110 E C 1.978 178.571 176.600 -0.010 0.000 0.988 110 E CA 1.640 58.029 56.400 -0.018 0.000 0.804 110 E CB -0.245 29.417 29.700 -0.064 0.000 0.745 110 E HN 0.422 nan 8.360 nan 0.000 0.458 111 M N 0.360 119.955 119.600 -0.007 0.000 2.175 111 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 111 M C 1.784 178.087 176.300 0.005 0.000 1.063 111 M CA 1.387 56.685 55.300 -0.003 0.000 1.119 111 M CB -0.713 31.888 32.600 0.002 0.000 1.377 111 M HN 0.007 nan 8.290 nan 0.000 0.415 112 E N 0.595 120.802 120.200 0.011 0.000 2.077 112 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 112 E C 2.149 178.757 176.600 0.013 0.000 0.989 112 E CA 1.639 58.047 56.400 0.014 0.000 0.800 112 E CB -0.380 29.332 29.700 0.019 0.000 0.746 112 E HN 0.498 nan 8.360 nan 0.000 0.452 113 A N 0.465 123.294 122.820 0.016 0.000 1.873 113 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 113 A C 2.088 179.679 177.584 0.012 0.000 1.186 113 A CA 1.351 53.399 52.037 0.019 0.000 0.616 113 A CB -0.325 18.695 19.000 0.034 0.000 0.823 113 A HN 0.121 nan 8.150 nan 0.000 0.442 114 M N -0.238 119.368 119.600 0.009 0.000 2.117 114 M HA -0.109 4.371 4.480 -0.000 0.000 0.262 114 M C 2.187 178.488 176.300 0.002 0.000 1.065 114 M CA 2.042 57.345 55.300 0.005 0.000 1.114 114 M CB -1.853 30.746 32.600 -0.001 0.000 1.361 114 M HN 0.445 nan 8.290 nan 0.000 0.408 115 T N 1.066 115.621 114.554 0.002 0.000 2.821 115 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 115 T C 1.930 176.631 174.700 0.001 0.000 1.046 115 T CA 1.465 63.565 62.100 0.001 0.000 1.139 115 T CB -0.318 68.551 68.868 0.002 0.000 0.871 115 T HN 0.474 nan 8.240 nan 0.000 0.454 116 A N 0.777 123.598 122.820 0.002 0.000 1.883 116 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 116 A C 2.701 180.282 177.584 -0.006 0.000 1.186 116 A CA 1.693 53.730 52.037 -0.000 0.000 0.624 116 A CB -1.349 17.651 19.000 0.001 0.000 0.822 116 A HN 0.634 nan 8.150 nan 0.000 0.444 117 C N -1.174 118.119 119.300 -0.011 0.000 2.446 117 C HA 0.122 4.582 4.460 -0.000 0.000 0.277 117 C C 3.331 178.313 174.990 -0.014 0.000 1.275 117 C CA 0.629 59.633 59.018 -0.023 0.000 1.727 117 C CB -1.358 26.362 27.740 -0.033 0.000 2.010 117 C HN 0.706 nan 8.230 nan 0.000 0.486 118 A N 0.349 123.166 122.820 -0.005 0.000 1.902 118 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 118 A C 2.248 179.834 177.584 0.003 0.000 1.181 118 A CA 2.147 54.184 52.037 -0.001 0.000 0.623 118 A CB -0.694 18.305 19.000 -0.001 0.000 0.818 118 A HN 0.376 nan 8.150 nan 0.000 0.443 119 V N -0.335 119.581 119.914 0.004 0.000 2.548 119 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 119 V C 2.951 179.054 176.094 0.015 0.000 1.055 119 V CA 1.566 63.872 62.300 0.010 0.000 1.065 119 V CB -1.006 30.822 31.823 0.008 0.000 0.681 119 V HN 0.605 nan 8.190 nan 0.000 0.462 120 A N 0.230 123.055 122.820 0.008 0.000 1.898 120 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 120 A C 2.438 180.034 177.584 0.021 0.000 1.181 120 A CA 1.870 53.912 52.037 0.009 0.000 0.620 120 A CB -0.681 18.315 19.000 -0.006 0.000 0.819 120 A HN 0.529 nan 8.150 nan 0.000 0.442 121 A N -0.115 122.716 122.820 0.019 0.000 1.877 121 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 121 A C 2.144 179.773 177.584 0.075 0.000 1.186 121 A CA 1.515 53.576 52.037 0.039 0.000 0.620 121 A CB -0.674 18.343 19.000 0.028 0.000 0.822 121 A HN 0.465 nan 8.150 nan 0.000 0.443 122 L N -0.630 120.627 121.223 0.057 0.000 2.127 122 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 122 L C 2.684 179.633 176.870 0.132 0.000 1.089 122 L CA 1.685 56.574 54.840 0.082 0.000 0.757 122 L CB -0.676 41.406 42.059 0.038 0.000 0.899 122 L HN 0.363 nan 8.230 nan 0.000 0.434 123 T N -1.038 113.566 114.554 0.083 0.000 2.857 123 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 123 T C 2.017 176.759 174.700 0.069 0.000 1.048 123 T CA 0.940 63.081 62.100 0.068 0.000 1.139 123 T CB -0.050 68.841 68.868 0.038 0.000 0.874 123 T HN 0.044 nan 8.240 nan 0.000 0.455 124 V N 0.771 120.730 119.914 0.074 0.000 2.332 124 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 124 V C 2.019 178.158 176.094 0.075 0.000 1.055 124 V CA 1.672 64.010 62.300 0.063 0.000 1.038 124 V CB -0.713 31.151 31.823 0.068 0.000 0.651 124 V HN 0.509 nan 8.190 nan 0.000 0.450 125 Y N 1.497 121.804 120.300 0.012 0.000 2.145 125 Y HA -0.290 4.260 4.550 0.000 0.000 0.286 125 Y C 2.371 178.277 175.900 0.010 0.000 1.145 125 Y CA 2.255 60.363 58.100 0.013 0.000 1.148 125 Y CB -0.454 38.014 38.460 0.014 0.000 0.981 125 Y HN 0.434 nan 8.280 nan 0.000 0.507 126 D N -0.726 119.711 120.400 0.061 0.000 2.178 126 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 126 D C 1.763 178.017 176.300 -0.077 0.000 0.980 126 D CA 1.552 55.544 54.000 -0.013 0.000 0.842 126 D CB -0.063 40.773 40.800 0.060 0.000 0.948 126 D HN 0.267 nan 8.370 nan 0.000 0.472 127 M N -0.454 119.115 119.600 -0.052 0.000 2.558 127 M HA 0.124 4.604 4.480 -0.000 0.000 0.255 127 M C 1.187 177.441 176.300 -0.076 0.000 1.113 127 M CA 0.629 55.900 55.300 -0.049 0.000 1.097 127 M CB 0.053 32.642 32.600 -0.019 0.000 1.426 127 M HN 0.190 nan 8.290 nan 0.000 0.488 128 L N -1.590 119.554 121.223 -0.131 0.000 3.086 128 L HA 0.129 4.469 4.340 -0.000 0.000 0.274 128 L C 1.962 178.702 176.870 -0.217 0.000 1.184 128 L CA -0.079 54.681 54.840 -0.133 0.000 1.002 128 L CB 0.145 42.151 42.059 -0.089 0.000 1.383 128 L HN 0.126 nan 8.230 nan 0.000 0.582 129 K N 1.604 121.787 120.400 -0.361 0.000 2.107 129 K HA -0.259 4.061 4.320 -0.000 0.000 0.211 129 K C 2.012 178.479 176.600 -0.222 0.000 1.049 129 K CA 1.920 57.926 56.287 -0.467 0.000 0.927 129 K CB -0.007 32.211 32.500 -0.469 0.000 0.714 129 K HN 0.351 nan 8.250 nan 0.000 0.452 130 A N 0.311 123.044 122.820 -0.143 0.000 1.972 130 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 130 A C 2.198 179.743 177.584 -0.066 0.000 1.169 130 A CA 1.766 53.753 52.037 -0.083 0.000 0.635 130 A CB -0.569 18.395 19.000 -0.060 0.000 0.810 130 A HN 0.486 nan 8.150 nan 0.000 0.446 131 A N -1.440 121.337 122.820 -0.073 0.000 1.898 131 A HA 0.344 4.664 4.320 -0.000 0.000 0.214 131 A C 1.019 178.578 177.584 -0.042 0.000 1.183 131 A CA 1.286 53.295 52.037 -0.048 0.000 0.622 131 A CB -0.045 18.929 19.000 -0.042 0.000 0.824 131 A HN 0.425 nan 8.150 nan 0.000 0.444 132 S N -1.426 114.237 115.700 -0.061 0.000 2.649 132 S HA 0.329 4.799 4.470 -0.000 0.000 0.274 132 S C -0.146 174.426 174.600 -0.046 0.000 1.176 132 S CA -0.677 57.504 58.200 -0.033 0.000 0.988 132 S CB 1.812 65.009 63.200 -0.006 0.000 1.071 132 S HN 0.378 nan 8.310 nan 0.000 0.478 133 K N 1.429 121.830 120.400 0.003 0.000 2.366 133 K HA 0.059 4.379 4.320 -0.000 0.000 0.198 133 K C 1.778 178.496 176.600 0.196 0.000 1.044 133 K CA 0.578 56.908 56.287 0.072 0.000 0.973 133 K CB 0.035 32.583 32.500 0.079 0.000 0.767 133 K HN 0.693 nan 8.250 nan 0.000 0.475 134 G N 1.231 110.106 108.800 0.126 0.000 2.920 134 G HA2 0.017 3.977 3.960 -0.000 0.000 0.208 134 G HA3 0.017 3.977 3.960 -0.000 0.000 0.208 134 G C 0.438 175.430 174.900 0.154 0.000 1.159 134 G CA -0.250 44.925 45.100 0.126 0.000 0.784 134 G HN 0.051 nan 8.290 nan 0.000 0.535 135 L N 0.975 122.330 121.223 0.221 0.000 2.543 135 L HA 0.127 4.467 4.340 -0.000 0.000 0.285 135 L C -0.056 176.939 176.870 0.208 0.000 1.236 135 L CA -0.026 54.947 54.840 0.222 0.000 0.871 135 L CB 0.793 43.010 42.059 0.264 0.000 1.121 135 L HN -0.170 nan 8.230 nan 0.000 0.501 136 V N 4.703 124.692 119.914 0.124 0.000 2.555 136 V HA 0.435 4.555 4.120 -0.000 0.000 0.302 136 V C 0.127 176.264 176.094 0.071 0.000 1.038 136 V CA -0.476 61.863 62.300 0.065 0.000 0.887 136 V CB 2.069 33.918 31.823 0.044 0.000 0.991 136 V HN 0.473 nan 8.190 nan 0.000 0.434 137 I N 3.319 123.907 120.570 0.031 0.000 2.359 137 I HA 0.638 4.808 4.170 -0.000 0.000 0.294 137 I C 0.247 176.399 176.117 0.058 0.000 0.987 137 I CA 0.361 61.692 61.300 0.052 0.000 1.225 137 I CB 1.708 39.714 38.000 0.009 0.000 1.366 137 I HN 0.697 nan 8.210 nan 0.000 0.466 138 S N 3.451 119.217 115.700 0.111 0.000 2.611 138 S HA 0.322 4.792 4.470 -0.000 0.000 0.268 138 S C -1.161 173.554 174.600 0.190 0.000 1.156 138 S CA -0.370 57.894 58.200 0.107 0.000 0.817 138 S CB 1.416 64.654 63.200 0.064 0.000 1.122 138 S HN 0.606 nan 8.310 nan 0.000 0.466 139 Q N -0.141 119.749 119.800 0.150 0.000 2.481 139 Q HA -0.113 4.227 4.340 -0.000 0.000 0.283 139 Q C -0.643 175.484 176.000 0.212 0.000 1.292 139 Q CA 0.560 56.485 55.803 0.203 0.000 0.819 139 Q CB -2.451 26.455 28.738 0.280 0.000 1.202 139 Q HN 0.569 nan 8.270 nan 0.000 0.446 140 V N 2.033 122.021 119.914 0.123 0.000 2.415 140 V HA 0.319 4.439 4.120 -0.000 0.000 0.267 140 V C 0.987 177.129 176.094 0.081 0.000 1.042 140 V CA 0.639 62.986 62.300 0.077 0.000 1.000 140 V CB 0.425 32.273 31.823 0.042 0.000 1.015 140 V HN 0.361 nan 8.190 nan 0.000 0.478 141 R N 3.965 124.520 120.500 0.092 0.000 2.710 141 R HA 0.692 5.032 4.340 -0.000 0.000 0.270 141 R C -1.654 174.719 176.300 0.121 0.000 1.021 141 R CA -1.143 55.023 56.100 0.109 0.000 0.889 141 R CB 1.605 31.994 30.300 0.149 0.000 1.243 141 R HN 0.413 nan 8.270 nan 0.000 0.464 142 L N 1.984 123.293 121.223 0.144 0.000 2.371 142 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 142 L C 0.186 177.280 176.870 0.373 0.000 1.124 142 L CA -0.094 54.863 54.840 0.195 0.000 0.816 142 L CB 1.015 43.118 42.059 0.075 0.000 1.129 142 L HN 0.815 nan 8.230 nan 0.000 0.448 143 L N 3.563 124.980 121.223 0.324 0.000 2.500 143 L HA 0.274 4.614 4.340 -0.000 0.000 0.219 143 L C 0.161 177.230 176.870 0.330 0.000 1.057 143 L CA -0.119 54.885 54.840 0.274 0.000 0.854 143 L CB 0.067 42.222 42.059 0.161 0.000 1.078 143 L HN 0.629 nan 8.230 nan 0.000 0.480 144 H N 0.878 120.117 119.070 0.282 0.000 3.042 144 H HA 0.416 4.972 4.556 -0.000 0.000 0.346 144 H C -1.786 173.712 175.328 0.283 0.000 1.294 144 H CA -0.648 55.560 56.048 0.266 0.000 1.141 144 H CB 2.470 32.296 29.762 0.107 0.000 1.872 144 H HN 0.031 nan 8.280 nan 0.000 0.541 145 K N 2.358 122.472 120.400 -0.478 0.000 2.598 145 K HA 0.739 5.059 4.320 -0.000 0.000 0.271 145 K C -2.308 174.087 176.600 -0.341 0.000 0.947 145 K CA -0.723 55.430 56.287 -0.223 0.000 0.854 145 K CB 1.866 34.345 32.500 -0.035 0.000 1.401 145 K HN 0.646 nan 8.250 nan 0.000 0.415 146 A N 0.298 123.064 122.820 -0.090 0.000 2.612 146 A HA 0.856 5.176 4.320 -0.000 0.000 0.293 146 A C 0.434 178.049 177.584 0.053 0.000 1.075 146 A CA -0.079 51.959 52.037 0.000 0.000 0.680 146 A CB 1.204 20.262 19.000 0.096 0.000 1.279 146 A HN 1.764 nan 8.150 nan 0.000 0.411 147 G N -0.691 108.142 108.800 0.055 0.000 2.231 147 G HA2 0.211 4.171 3.960 -0.000 0.000 0.206 147 G HA3 0.211 4.171 3.960 -0.000 0.000 0.206 147 G C 0.998 175.910 174.900 0.020 0.000 0.996 147 G CA 0.516 45.649 45.100 0.056 0.000 0.645 147 G HN 2.070 nan 8.290 nan 0.000 0.498 148 G N -0.392 108.412 108.800 0.006 0.000 2.543 148 G HA2 0.509 4.469 3.960 -0.000 0.000 0.290 148 G HA3 0.509 4.469 3.960 -0.000 0.000 0.290 148 G C 0.840 175.736 174.900 -0.007 0.000 1.310 148 G CA 0.569 45.661 45.100 -0.012 0.000 1.025 148 G HN 0.379 nan 8.290 nan 0.000 0.502 149 K N -0.784 119.607 120.400 -0.015 0.000 2.097 149 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 149 K C 2.331 178.931 176.600 0.001 0.000 1.049 149 K CA 1.474 57.755 56.287 -0.009 0.000 0.933 149 K CB -0.211 32.280 32.500 -0.016 0.000 0.717 149 K HN 0.321 nan 8.250 nan 0.000 0.442 150 S N 0.241 115.940 115.700 -0.002 0.000 2.515 150 S HA 0.082 4.552 4.470 -0.000 0.000 0.231 150 S C 0.806 175.429 174.600 0.038 0.000 0.987 150 S CA 0.494 58.702 58.200 0.014 0.000 0.936 150 S CB -0.167 63.032 63.200 -0.003 0.000 0.766 150 S HN 0.719 nan 8.310 nan 0.000 0.528 151 G N 1.663 110.482 108.800 0.031 0.000 2.593 151 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.237 151 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.237 151 G C -0.608 174.328 174.900 0.059 0.000 1.312 151 G CA -0.612 44.514 45.100 0.044 0.000 0.896 151 G HN 0.305 nan 8.290 nan 0.000 0.574 152 E N -0.618 119.620 120.200 0.063 0.000 2.413 152 E HA 0.344 4.694 4.350 -0.000 0.000 0.263 152 E C -0.724 175.940 176.600 0.107 0.000 1.015 152 E CA 0.629 57.061 56.400 0.053 0.000 0.916 152 E CB 1.023 30.768 29.700 0.076 0.000 0.947 152 E HN 0.528 nan 8.360 nan 0.000 0.440 153 W N 2.983 124.170 121.300 -0.188 0.000 3.274 153 W HA 0.359 5.019 4.660 -0.000 0.000 0.327 153 W C -1.177 175.267 176.519 -0.126 0.000 1.172 153 W CA -0.654 56.614 57.345 -0.127 0.000 1.217 153 W CB 1.191 30.582 29.460 -0.115 0.000 1.376 153 W HN 0.358 nan 8.180 nan 0.000 0.507 154 R N 4.793 124.764 120.500 -0.881 0.000 2.584 154 R HA 0.437 4.777 4.340 -0.000 0.000 0.276 154 R C -0.014 175.579 176.300 -1.178 0.000 1.046 154 R CA -0.915 54.761 56.100 -0.707 0.000 0.906 154 R CB 1.896 32.079 30.300 -0.195 0.000 1.215 154 R HN 0.762 nan 8.270 nan 0.000 0.449 155 R N 0.000 119.945 120.500 -0.925 0.000 2.786 155 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 155 R CA 0.000 55.757 56.100 -0.572 0.000 0.921 155 R CB 0.000 30.224 30.300 -0.126 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535