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 2nty_1_D DATA FIRST_RESID 5 DATA SEQUENCE RFIKCVTVGD GAVGKTCMLI SYTSNTFPTX XXPTVFDNFS ANVVVDGNTV DATA SEQUENCE NLGLWDTAGQ EDYNRLRPLS YRGADVFILA FSLISKASYE NVAKKWIPEL DATA SEQUENCE RHYAPGVPII LVGTKLDLRD DKQFFIDHPG AVPITTNQGE ELKKLIGSPI DATA SEQUENCE YIECSSKTQQ NVKAVFDAAI KVVLQ 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.506 176.300 0.344 0.000 0.893 5 R CA 0.000 56.265 56.100 0.276 0.000 0.921 5 R CB 0.000 30.378 30.300 0.129 0.000 0.687 6 F N 4.744 124.709 119.950 0.026 0.000 2.495 6 F HA 0.606 5.133 4.527 0.000 0.000 0.327 6 F C 0.047 175.870 175.800 0.038 0.000 1.103 6 F CA -0.907 57.115 58.000 0.036 0.000 0.949 6 F CB 1.808 40.829 39.000 0.035 0.000 1.142 6 F HN 0.251 nan 8.300 nan 0.000 0.457 7 I N 2.881 123.571 120.570 0.199 0.000 2.389 7 I HA 0.291 4.461 4.170 0.000 0.000 0.288 7 I C -0.426 175.785 176.117 0.157 0.000 0.999 7 I CA -0.888 60.498 61.300 0.143 0.000 1.129 7 I CB 1.881 39.946 38.000 0.108 0.000 1.288 7 I HN 0.467 nan 8.210 nan 0.000 0.444 8 K N 6.310 126.766 120.400 0.094 0.000 2.267 8 K HA 0.317 4.637 4.320 0.000 0.000 0.282 8 K C -0.951 175.648 176.600 -0.001 0.000 1.078 8 K CA -0.355 55.969 56.287 0.061 0.000 0.903 8 K CB 0.949 33.396 32.500 -0.089 0.000 1.111 8 K HN 0.683 nan 8.250 nan 0.000 0.475 9 C N 6.598 125.981 119.300 0.138 0.000 2.258 9 C HA 0.453 4.913 4.460 0.000 0.000 0.321 9 C C -0.423 174.688 174.990 0.202 0.000 1.168 9 C CA -0.591 58.498 59.018 0.118 0.000 1.531 9 C CB -0.740 27.130 27.740 0.217 0.000 2.095 9 C HN 0.619 nan 8.230 nan 0.000 0.449 10 V N 5.810 125.757 119.914 0.054 0.000 2.607 10 V HA 0.577 4.697 4.120 0.000 0.000 0.289 10 V C 0.786 177.035 176.094 0.259 0.000 1.053 10 V CA -0.054 62.375 62.300 0.214 0.000 0.996 10 V CB 1.733 33.676 31.823 0.200 0.000 0.995 10 V HN 0.872 nan 8.190 nan 0.000 0.476 11 T N 2.456 117.159 114.554 0.248 0.000 2.792 11 T HA 0.715 5.065 4.350 0.000 0.000 0.280 11 T C -0.632 174.115 174.700 0.079 0.000 0.990 11 T CA -0.484 61.704 62.100 0.146 0.000 0.960 11 T CB 1.327 70.241 68.868 0.076 0.000 0.939 11 T HN 0.927 nan 8.240 nan 0.000 0.439 12 V N 1.122 121.015 119.914 -0.036 0.000 3.103 12 V HA 1.092 5.213 4.120 0.000 0.000 0.318 12 V C 0.315 176.087 176.094 -0.537 0.000 1.114 12 V CA 0.028 62.156 62.300 -0.287 0.000 1.020 12 V CB 1.242 32.820 31.823 -0.407 0.000 1.085 12 V HN 1.575 nan 8.190 nan 0.000 0.446 13 G N 0.920 109.194 108.800 -0.877 0.000 2.327 13 G HA2 0.314 4.274 3.960 0.000 0.000 0.291 13 G HA3 0.314 4.274 3.960 0.000 0.000 0.291 13 G C -1.565 173.179 174.900 -0.261 0.000 1.290 13 G CA -0.358 44.211 45.100 -0.885 0.000 0.857 13 G HN 0.868 nan 8.290 nan 0.000 0.520 14 D N -0.421 120.083 120.400 0.174 0.000 2.346 14 D HA 0.478 5.118 4.640 0.000 0.000 0.249 14 D C 1.147 177.569 176.300 0.203 0.000 1.308 14 D CA 1.083 55.303 54.000 0.367 0.000 0.987 14 D CB 0.291 41.297 40.800 0.344 0.000 1.114 14 D HN 0.676 nan 8.370 nan 0.000 0.529 15 G N -1.953 106.962 108.800 0.191 0.000 2.420 15 G HA2 0.472 4.432 3.960 0.000 0.000 0.284 15 G HA3 0.472 4.432 3.960 0.000 0.000 0.284 15 G C 0.118 175.083 174.900 0.109 0.000 1.177 15 G CA 0.173 45.351 45.100 0.129 0.000 0.841 15 G HN 0.828 nan 8.290 nan 0.000 0.527 16 A N 0.781 123.646 122.820 0.076 0.000 3.194 16 A HA -0.141 4.179 4.320 0.000 0.000 0.235 16 A C 1.124 178.748 177.584 0.066 0.000 1.339 16 A CA 0.811 52.888 52.037 0.066 0.000 0.930 16 A CB -1.713 17.336 19.000 0.083 0.000 1.101 16 A HN 1.399 nan 8.150 nan 0.000 0.713 17 V N -1.466 118.482 119.914 0.056 0.000 3.572 17 V HA 0.539 4.659 4.120 0.000 0.000 0.260 17 V C 1.631 177.734 176.094 0.014 0.000 1.324 17 V CA 1.487 63.820 62.300 0.055 0.000 1.068 17 V CB 0.929 32.793 31.823 0.068 0.000 0.837 17 V HN 2.347 nan 8.190 nan 0.000 0.450 18 G N 0.474 109.276 108.800 0.004 0.000 2.247 18 G HA2 -0.133 3.827 3.960 0.000 0.000 0.111 18 G HA3 -0.133 3.827 3.960 0.000 0.000 0.111 18 G C 0.371 175.258 174.900 -0.021 0.000 1.045 18 G CA 0.291 45.386 45.100 -0.010 0.000 0.715 18 G HN 0.332 nan 8.290 nan 0.000 0.485 19 K N -0.852 119.533 120.400 -0.024 0.000 2.157 19 K HA 0.148 4.468 4.320 0.000 0.000 0.207 19 K C 2.148 178.721 176.600 -0.046 0.000 1.030 19 K CA 0.893 57.161 56.287 -0.031 0.000 0.965 19 K CB 0.031 32.518 32.500 -0.022 0.000 0.877 19 K HN 0.093 nan 8.250 nan 0.000 0.460 20 T N 0.165 114.700 114.554 -0.031 0.000 3.440 20 T HA -0.070 4.280 4.350 0.000 0.000 0.260 20 T C 0.951 175.603 174.700 -0.079 0.000 1.188 20 T CA 0.403 62.480 62.100 -0.037 0.000 1.020 20 T CB -0.405 68.474 68.868 0.017 0.000 0.963 20 T HN 0.293 nan 8.240 nan 0.000 0.556 21 C N -1.094 118.160 119.300 -0.077 0.000 3.296 21 C HA 0.391 4.851 4.460 0.000 0.000 0.561 21 C C 2.312 177.304 174.990 0.003 0.000 1.292 21 C CA -0.256 58.724 59.018 -0.063 0.000 2.601 21 C CB -0.762 26.930 27.740 -0.080 0.000 3.617 21 C HN 0.608 nan 8.230 nan 0.000 0.502 22 M N 0.847 120.454 119.600 0.011 0.000 2.226 22 M HA -0.249 4.231 4.480 0.000 0.000 0.257 22 M C 1.882 178.191 176.300 0.015 0.000 1.070 22 M CA 2.334 57.657 55.300 0.039 0.000 1.087 22 M CB -0.440 32.174 32.600 0.022 0.000 1.278 22 M HN 0.422 nan 8.290 nan 0.000 0.426 23 L N -0.211 120.946 121.223 -0.109 0.000 2.013 23 L HA -0.291 4.049 4.340 0.000 0.000 0.212 23 L C 2.339 178.950 176.870 -0.431 0.000 1.073 23 L CA 1.669 56.279 54.840 -0.383 0.000 0.753 23 L CB -0.661 40.846 42.059 -0.919 0.000 0.890 23 L HN 0.428 nan 8.230 nan 0.000 0.432 24 I N -0.837 119.554 120.570 -0.297 0.000 2.335 24 I HA -0.314 3.856 4.170 0.000 0.000 0.251 24 I C 2.774 178.844 176.117 -0.078 0.000 1.129 24 I CA 1.548 62.771 61.300 -0.128 0.000 1.402 24 I CB -0.240 37.742 38.000 -0.030 0.000 1.069 24 I HN 0.309 nan 8.210 nan 0.000 0.424 25 S N -0.032 115.653 115.700 -0.024 0.000 2.395 25 S HA -0.223 4.247 4.470 0.000 0.000 0.225 25 S C 2.229 176.828 174.600 -0.003 0.000 1.027 25 S CA 0.570 58.784 58.200 0.024 0.000 0.965 25 S CB -0.495 62.759 63.200 0.089 0.000 0.812 25 S HN 0.511 nan 8.310 nan 0.000 0.482 26 Y N 2.136 122.343 120.300 -0.155 0.000 2.274 26 Y HA 0.021 4.571 4.550 0.000 0.000 0.290 26 Y C 2.334 178.053 175.900 -0.302 0.000 1.145 26 Y CA 1.940 59.896 58.100 -0.240 0.000 1.203 26 Y CB -0.694 37.475 38.460 -0.484 0.000 0.984 26 Y HN 0.334 nan 8.280 nan 0.000 0.533 27 T N -1.733 112.549 114.554 -0.453 0.000 2.990 27 T HA 0.064 4.414 4.350 0.000 0.000 0.249 27 T C 1.304 175.795 174.700 -0.348 0.000 1.039 27 T CA 0.977 62.712 62.100 -0.609 0.000 1.036 27 T CB 0.029 68.508 68.868 -0.648 0.000 0.994 27 T HN 0.428 nan 8.240 nan 0.000 0.489 28 S N 0.026 115.603 115.700 -0.205 0.000 2.733 28 S HA 0.191 4.661 4.470 0.000 0.000 0.270 28 S C 0.297 174.855 174.600 -0.070 0.000 1.062 28 S CA -0.413 57.721 58.200 -0.110 0.000 1.256 28 S CB 0.239 63.404 63.200 -0.058 0.000 1.187 28 S HN 0.296 nan 8.310 nan 0.000 0.666 29 N N 1.825 120.486 118.700 -0.065 0.000 2.815 29 N HA -0.105 4.635 4.740 0.000 0.000 0.248 29 N C -0.592 174.917 175.510 -0.002 0.000 1.110 29 N CA 1.457 54.487 53.050 -0.034 0.000 0.699 29 N CB -2.081 36.378 38.487 -0.046 0.000 1.040 29 N HN 0.728 nan 8.380 nan 0.000 0.555 30 T N -1.748 112.824 114.554 0.030 0.000 2.888 30 T HA 0.737 5.087 4.350 0.000 0.000 0.288 30 T C -0.070 174.750 174.700 0.200 0.000 1.063 30 T CA -0.655 61.491 62.100 0.076 0.000 1.010 30 T CB 1.844 70.744 68.868 0.054 0.000 1.214 30 T HN 0.031 nan 8.240 nan 0.000 0.533 31 F N 1.029 120.962 119.950 -0.027 0.000 2.629 31 F HA 0.707 5.234 4.527 0.000 0.000 0.386 31 F C -1.822 173.968 175.800 -0.018 0.000 1.135 31 F CA -2.203 55.781 58.000 -0.026 0.000 1.116 31 F CB 0.237 39.220 39.000 -0.028 0.000 1.426 31 F HN 0.558 nan 8.300 nan 0.000 0.501 32 P HA 0.683 nan 4.420 nan 0.000 0.301 32 P C -0.793 176.438 177.300 -0.115 0.000 1.348 32 P CA 0.266 63.233 63.100 -0.223 0.000 0.826 32 P CB 0.530 32.053 31.700 -0.295 0.000 0.945 38 T N 1.036 115.572 114.554 -0.030 0.000 2.751 38 T HA 0.572 4.922 4.350 0.000 0.000 0.290 38 T C 0.250 174.954 174.700 0.007 0.000 0.919 38 T CA 0.156 62.241 62.100 -0.026 0.000 1.136 38 T CB -0.266 68.567 68.868 -0.059 0.000 0.875 38 T HN 0.933 nan 8.240 nan 0.000 0.532 39 V N 3.770 123.700 119.914 0.026 0.000 2.540 39 V HA 0.619 4.739 4.120 0.000 0.000 0.302 39 V C -0.875 175.282 176.094 0.104 0.000 1.035 39 V CA -1.003 61.324 62.300 0.046 0.000 0.873 39 V CB 1.518 33.347 31.823 0.009 0.000 0.992 39 V HN 0.827 nan 8.190 nan 0.000 0.428 40 F N 3.925 123.858 119.950 -0.029 0.000 2.359 40 F HA 0.514 5.041 4.527 0.000 0.000 0.369 40 F C 0.293 176.072 175.800 -0.036 0.000 1.084 40 F CA -0.758 57.223 58.000 -0.032 0.000 1.096 40 F CB 0.443 39.427 39.000 -0.027 0.000 1.335 40 F HN 0.531 nan 8.300 nan 0.000 0.457 41 D N 3.463 123.549 120.400 -0.524 0.000 2.357 41 D HA -0.004 4.637 4.640 0.000 0.000 0.242 41 D C -0.158 175.677 176.300 -0.775 0.000 1.153 41 D CA 0.176 53.876 54.000 -0.500 0.000 0.918 41 D CB 0.643 41.261 40.800 -0.304 0.000 1.181 41 D HN 0.471 nan 8.370 nan 0.000 0.435 42 N N 0.506 118.882 118.700 -0.541 0.000 2.412 42 N HA 0.051 4.791 4.740 0.000 0.000 0.258 42 N C -0.842 174.449 175.510 -0.365 0.000 1.236 42 N CA 0.466 53.181 53.050 -0.558 0.000 0.882 42 N CB 0.178 38.270 38.487 -0.657 0.000 1.066 42 N HN 0.260 nan 8.380 nan 0.000 0.465 43 F N 1.464 121.174 119.950 -0.400 0.000 2.520 43 F HA 0.565 5.092 4.527 0.000 0.000 0.322 43 F C -0.520 175.241 175.800 -0.065 0.000 1.103 43 F CA -0.438 57.443 58.000 -0.199 0.000 0.926 43 F CB 1.221 40.181 39.000 -0.066 0.000 1.154 43 F HN 0.268 nan 8.300 nan 0.000 0.453 44 S N 3.556 118.863 115.700 -0.656 0.000 2.549 44 S HA 0.960 5.430 4.470 0.000 0.000 0.280 44 S C -1.255 172.912 174.600 -0.722 0.000 1.109 44 S CA -0.623 57.306 58.200 -0.450 0.000 0.905 44 S CB 1.776 64.839 63.200 -0.229 0.000 1.081 44 S HN 0.956 nan 8.310 nan 0.000 0.477 45 A N 2.314 124.911 122.820 -0.370 0.000 2.604 45 A HA 0.730 5.050 4.320 0.000 0.000 0.295 45 A C -1.422 176.082 177.584 -0.133 0.000 1.067 45 A CA -0.901 50.974 52.037 -0.270 0.000 0.683 45 A CB 0.935 19.844 19.000 -0.150 0.000 1.281 45 A HN 0.610 nan 8.150 nan 0.000 0.407 46 N N 0.106 118.734 118.700 -0.120 0.000 2.520 46 N HA 0.497 5.237 4.740 0.000 0.000 0.273 46 N C -0.719 174.766 175.510 -0.042 0.000 1.155 46 N CA 0.120 53.113 53.050 -0.095 0.000 0.967 46 N CB 1.424 39.854 38.487 -0.095 0.000 1.092 46 N HN 0.404 nan 8.380 nan 0.000 0.457 47 V N 1.945 121.843 119.914 -0.028 0.000 2.680 47 V HA 0.380 4.500 4.120 0.000 0.000 0.309 47 V C -0.135 175.961 176.094 0.003 0.000 1.052 47 V CA -0.894 61.410 62.300 0.007 0.000 0.908 47 V CB 2.316 34.166 31.823 0.045 0.000 1.001 47 V HN 0.268 nan 8.190 nan 0.000 0.431 48 V N 4.682 124.602 119.914 0.011 0.000 2.383 48 V HA 0.468 4.588 4.120 0.000 0.000 0.275 48 V C -0.318 175.790 176.094 0.023 0.000 1.036 48 V CA -0.339 61.968 62.300 0.011 0.000 0.889 48 V CB 1.515 33.342 31.823 0.007 0.000 0.985 48 V HN 0.602 nan 8.190 nan 0.000 0.459 49 V N 3.991 123.919 119.914 0.023 0.000 2.443 49 V HA 0.418 4.538 4.120 0.000 0.000 0.293 49 V C -0.069 176.039 176.094 0.023 0.000 1.021 49 V CA -0.819 61.499 62.300 0.029 0.000 0.848 49 V CB 1.460 33.305 31.823 0.037 0.000 0.998 49 V HN 0.946 nan 8.190 nan 0.000 0.424 50 D N 4.479 124.893 120.400 0.022 0.000 2.740 50 D HA -0.229 4.411 4.640 0.000 0.000 0.231 50 D C 1.410 177.719 176.300 0.015 0.000 1.194 50 D CA 1.623 55.634 54.000 0.018 0.000 0.673 50 D CB -0.722 40.089 40.800 0.019 0.000 0.995 50 D HN 1.398 nan 8.370 nan 0.000 0.411 51 G N -0.060 108.748 108.800 0.013 0.000 2.507 51 G HA2 -0.375 3.585 3.960 0.000 0.000 0.240 51 G HA3 -0.375 3.585 3.960 0.000 0.000 0.240 51 G C 0.465 175.371 174.900 0.010 0.000 1.119 51 G CA 0.484 45.590 45.100 0.011 0.000 0.664 51 G HN 0.503 nan 8.290 nan 0.000 0.516 52 N N 1.030 119.738 118.700 0.013 0.000 2.513 52 N HA 0.460 5.200 4.740 0.000 0.000 0.274 52 N C -0.138 175.377 175.510 0.010 0.000 1.189 52 N CA 0.885 53.943 53.050 0.013 0.000 0.975 52 N CB 1.351 39.849 38.487 0.018 0.000 1.157 52 N HN 0.393 nan 8.380 nan 0.000 0.465 53 T N 0.066 114.622 114.554 0.003 0.000 2.770 53 T HA 0.463 4.813 4.350 0.000 0.000 0.283 53 T C -0.526 174.159 174.700 -0.024 0.000 0.988 53 T CA -0.609 61.484 62.100 -0.011 0.000 0.957 53 T CB 0.263 69.119 68.868 -0.021 0.000 0.930 53 T HN 0.068 nan 8.240 nan 0.000 0.443 54 V N 5.146 125.042 119.914 -0.030 0.000 2.732 54 V HA 0.495 4.615 4.120 0.000 0.000 0.310 54 V C 0.272 176.292 176.094 -0.122 0.000 1.053 54 V CA -1.167 61.105 62.300 -0.047 0.000 0.957 54 V CB 1.850 33.675 31.823 0.003 0.000 1.018 54 V HN 0.981 nan 8.190 nan 0.000 0.452 55 N N 2.863 121.410 118.700 -0.255 0.000 2.527 55 N HA 0.376 5.116 4.740 0.000 0.000 0.236 55 N C -0.727 174.678 175.510 -0.176 0.000 0.999 55 N CA -0.383 52.456 53.050 -0.352 0.000 0.935 55 N CB 0.573 38.585 38.487 -0.791 0.000 1.132 55 N HN 0.690 nan 8.380 nan 0.000 0.511 56 L N 2.762 123.961 121.223 -0.040 0.000 2.416 56 L HA 0.426 4.766 4.340 0.000 0.000 0.272 56 L C 0.593 177.546 176.870 0.139 0.000 1.161 56 L CA -0.375 54.521 54.840 0.093 0.000 0.845 56 L CB 0.595 42.760 42.059 0.175 0.000 1.119 56 L HN 0.657 nan 8.230 nan 0.000 0.464 57 G N 5.824 114.765 108.800 0.234 0.000 2.574 57 G HA2 0.533 4.493 3.960 0.000 0.000 0.306 57 G HA3 0.533 4.493 3.960 0.000 0.000 0.306 57 G C -1.008 174.174 174.900 0.470 0.000 1.334 57 G CA -0.518 44.783 45.100 0.335 0.000 0.954 57 G HN 0.429 nan 8.290 nan 0.000 0.500 58 L N 1.866 123.368 121.223 0.465 0.000 2.282 58 L HA 0.554 4.894 4.340 0.000 0.000 0.288 58 L C -0.958 176.197 176.870 0.474 0.000 1.033 58 L CA -0.786 54.364 54.840 0.516 0.000 0.807 58 L CB 1.763 44.135 42.059 0.522 0.000 1.209 58 L HN 0.453 nan 8.230 nan 0.000 0.423 59 W N 2.027 123.505 121.300 0.296 0.000 2.656 59 W HA 0.340 5.000 4.660 0.000 0.000 0.327 59 W C -0.123 176.541 176.519 0.243 0.000 1.041 59 W CA -0.399 57.090 57.345 0.240 0.000 1.229 59 W CB 1.547 31.096 29.460 0.147 0.000 1.397 59 W HN 0.297 nan 8.180 nan 0.000 0.479 60 D N 0.407 121.053 120.400 0.410 0.000 2.229 60 D HA 0.395 5.035 4.640 0.000 0.000 0.249 60 D C 0.809 177.252 176.300 0.240 0.000 1.027 60 D CA -0.170 54.012 54.000 0.303 0.000 0.923 60 D CB 1.747 42.745 40.800 0.331 0.000 1.174 60 D HN 0.404 nan 8.370 nan 0.000 0.443 61 T N -0.902 113.746 114.554 0.156 0.000 3.040 61 T HA 0.410 4.760 4.350 0.000 0.000 0.266 61 T C 0.801 175.558 174.700 0.095 0.000 1.005 61 T CA -0.165 62.003 62.100 0.113 0.000 0.906 61 T CB 0.137 69.044 68.868 0.065 0.000 1.082 61 T HN 0.475 nan 8.240 nan 0.000 0.531 62 A N 1.158 124.033 122.820 0.093 0.000 2.563 62 A HA 0.487 4.807 4.320 0.000 0.000 0.256 62 A C 1.671 179.308 177.584 0.088 0.000 1.056 62 A CA 0.754 52.841 52.037 0.083 0.000 0.775 62 A CB -1.085 17.958 19.000 0.071 0.000 0.973 62 A HN 1.303 nan 8.150 nan 0.000 0.516 63 G N 1.443 110.302 108.800 0.099 0.000 2.541 63 G HA2 -0.233 3.727 3.960 0.000 0.000 0.201 63 G HA3 -0.233 3.727 3.960 0.000 0.000 0.201 63 G C 0.861 175.839 174.900 0.131 0.000 1.026 63 G CA 0.439 45.604 45.100 0.108 0.000 0.687 63 G HN 1.017 nan 8.290 nan 0.000 0.492 64 Q N 1.353 121.233 119.800 0.133 0.000 2.307 64 Q HA 0.351 4.691 4.340 0.000 0.000 0.216 64 Q C 0.746 176.865 176.000 0.197 0.000 0.931 64 Q CA 1.173 57.059 55.803 0.138 0.000 0.953 64 Q CB -0.178 28.627 28.738 0.111 0.000 1.006 64 Q HN 0.658 nan 8.270 nan 0.000 0.472 65 E N -1.280 119.033 120.200 0.188 0.000 2.693 65 E HA 0.132 4.482 4.350 0.000 0.000 0.214 65 E C -0.598 176.090 176.600 0.146 0.000 0.990 65 E CA 0.022 56.537 56.400 0.193 0.000 1.047 65 E CB 0.844 30.677 29.700 0.221 0.000 1.039 65 E HN 0.248 nan 8.360 nan 0.000 0.475 66 D N -0.650 119.841 120.400 0.153 0.000 2.460 66 D HA 0.096 4.736 4.640 0.000 0.000 0.263 66 D C -1.229 175.219 176.300 0.247 0.000 1.209 66 D CA 0.025 54.116 54.000 0.151 0.000 0.818 66 D CB 0.821 41.689 40.800 0.113 0.000 1.239 66 D HN 0.028 nan 8.370 nan 0.000 0.530 67 Y N 1.381 121.710 120.300 0.049 0.000 2.246 67 Y HA 0.115 4.666 4.550 0.000 0.000 0.315 67 Y C 0.040 175.965 175.900 0.042 0.000 1.251 67 Y CA -1.340 56.784 58.100 0.040 0.000 1.212 67 Y CB 0.500 38.980 38.460 0.034 0.000 1.277 67 Y HN -0.200 nan 8.280 nan 0.000 0.398 68 N N 3.372 121.925 118.700 -0.243 0.000 2.244 68 N HA -0.114 4.626 4.740 0.000 0.000 0.183 68 N C 1.077 176.428 175.510 -0.266 0.000 1.016 68 N CA 1.237 54.179 53.050 -0.180 0.000 0.866 68 N CB -0.129 38.277 38.487 -0.135 0.000 0.980 68 N HN 0.688 nan 8.380 nan 0.000 0.430 69 R N 0.085 120.227 120.500 -0.596 0.000 2.323 69 R HA 0.202 4.542 4.340 0.000 0.000 0.198 69 R C 1.821 178.032 176.300 -0.148 0.000 0.988 69 R CA -0.094 55.752 56.100 -0.423 0.000 1.041 69 R CB -0.076 29.855 30.300 -0.615 0.000 0.926 69 R HN 0.276 nan 8.270 nan 0.000 0.476 70 L N 0.361 121.564 121.223 -0.033 0.000 2.095 70 L HA -0.012 4.328 4.340 0.000 0.000 0.204 70 L C 0.356 177.267 176.870 0.068 0.000 1.080 70 L CA 1.275 56.194 54.840 0.131 0.000 0.759 70 L CB 0.221 42.395 42.059 0.190 0.000 0.914 70 L HN 0.098 nan 8.230 nan 0.000 0.439 71 R N 0.347 120.857 120.500 0.017 0.000 2.477 71 R HA 0.226 4.566 4.340 0.000 0.000 0.285 71 R C -1.872 174.399 176.300 -0.049 0.000 1.415 71 R CA -1.369 54.739 56.100 0.013 0.000 1.446 71 R CB 0.655 30.965 30.300 0.017 0.000 1.110 71 R HN 0.111 nan 8.270 nan 0.000 0.590 72 P HA -0.061 nan 4.420 nan 0.000 0.233 72 P C 0.750 178.027 177.300 -0.038 0.000 1.167 72 P CA 0.804 63.884 63.100 -0.034 0.000 0.770 72 P CB 0.429 32.134 31.700 0.009 0.000 0.837 73 L N -1.543 119.680 121.223 0.000 0.000 2.640 73 L HA 0.137 4.477 4.340 0.000 0.000 0.230 73 L C 2.122 178.861 176.870 -0.219 0.000 1.123 73 L CA 0.130 54.952 54.840 -0.029 0.000 0.900 73 L CB -0.535 41.598 42.059 0.122 0.000 1.146 73 L HN -0.095 nan 8.230 nan 0.000 0.484 74 S N 0.348 115.904 115.700 -0.240 0.000 2.368 74 S HA -0.232 4.238 4.470 0.000 0.000 0.226 74 S C 1.723 176.124 174.600 -0.332 0.000 1.044 74 S CA 1.865 59.849 58.200 -0.360 0.000 1.062 74 S CB -0.350 62.489 63.200 -0.603 0.000 0.931 74 S HN 0.490 nan 8.310 nan 0.000 0.440 75 Y N 1.077 121.361 120.300 -0.026 0.000 2.523 75 Y HA 0.232 4.782 4.550 0.000 0.000 0.279 75 Y C 1.529 177.425 175.900 -0.007 0.000 1.139 75 Y CA -0.102 58.044 58.100 0.077 0.000 1.296 75 Y CB -0.169 38.379 38.460 0.146 0.000 1.045 75 Y HN 0.133 nan 8.280 nan 0.000 0.538 76 R N 1.465 121.968 120.500 0.006 0.000 2.449 76 R HA 0.384 4.724 4.340 0.000 0.000 0.296 76 R C 1.299 177.540 176.300 -0.098 0.000 1.047 76 R CA 0.154 56.243 56.100 -0.019 0.000 1.018 76 R CB -1.054 29.224 30.300 -0.038 0.000 0.962 76 R HN 0.675 nan 8.270 nan 0.000 0.428 77 G N 0.186 108.957 108.800 -0.049 0.000 2.233 77 G HA2 0.068 4.028 3.960 0.000 0.000 0.270 77 G HA3 0.068 4.028 3.960 0.000 0.000 0.270 77 G C 0.651 175.473 174.900 -0.130 0.000 1.011 77 G CA 0.930 45.984 45.100 -0.076 0.000 0.762 77 G HN 2.154 nan 8.290 nan 0.000 0.511 78 A N -0.446 122.280 122.820 -0.157 0.000 2.477 78 A HA 0.522 4.842 4.320 0.000 0.000 0.246 78 A C 1.146 178.564 177.584 -0.276 0.000 1.078 78 A CA 0.631 52.486 52.037 -0.304 0.000 0.770 78 A CB 0.377 19.092 19.000 -0.476 0.000 1.011 78 A HN 0.246 nan 8.150 nan 0.000 0.494 79 D N 0.280 120.531 120.400 -0.249 0.000 2.355 79 D HA 0.185 4.825 4.640 0.000 0.000 0.206 79 D C -0.060 176.133 176.300 -0.179 0.000 1.010 79 D CA 1.010 54.919 54.000 -0.153 0.000 0.875 79 D CB 0.937 41.702 40.800 -0.057 0.000 0.966 79 D HN 0.326 nan 8.370 nan 0.000 0.512 80 V N 0.286 120.014 119.914 -0.310 0.000 3.036 80 V HA 0.317 4.437 4.120 0.000 0.000 0.288 80 V C -1.954 173.905 176.094 -0.391 0.000 1.407 80 V CA -0.798 61.359 62.300 -0.238 0.000 0.983 80 V CB 1.745 33.520 31.823 -0.080 0.000 1.128 80 V HN -0.171 nan 8.190 nan 0.000 0.439 81 F N 5.641 125.605 119.950 0.023 0.000 2.450 81 F HA 0.670 5.197 4.527 0.000 0.000 0.332 81 F C 0.412 176.199 175.800 -0.022 0.000 1.093 81 F CA -0.804 57.206 58.000 0.017 0.000 1.003 81 F CB 1.899 40.915 39.000 0.026 0.000 1.151 81 F HN 0.271 nan 8.300 nan 0.000 0.474 82 I N 4.668 125.336 120.570 0.163 0.000 2.328 82 I HA 0.259 4.429 4.170 0.000 0.000 0.287 82 I C -0.803 175.322 176.117 0.014 0.000 1.012 82 I CA -0.373 60.935 61.300 0.013 0.000 1.195 82 I CB 1.515 39.441 38.000 -0.123 0.000 1.350 82 I HN 0.447 nan 8.210 nan 0.000 0.464 83 L N 6.601 127.833 121.223 0.015 0.000 2.287 83 L HA 0.559 4.899 4.340 0.000 0.000 0.280 83 L C 0.278 177.162 176.870 0.022 0.000 1.055 83 L CA -0.281 54.537 54.840 -0.036 0.000 0.863 83 L CB 0.817 42.883 42.059 0.010 0.000 1.245 83 L HN 0.720 nan 8.230 nan 0.000 0.432 84 A N 4.908 127.698 122.820 -0.049 0.000 2.306 84 A HA 0.702 5.022 4.320 0.000 0.000 0.314 84 A C -0.816 176.836 177.584 0.114 0.000 1.164 84 A CA -0.410 51.621 52.037 -0.010 0.000 0.822 84 A CB 0.627 19.579 19.000 -0.080 0.000 1.130 84 A HN 0.657 nan 8.150 nan 0.000 0.496 85 F N 0.634 120.618 119.950 0.057 0.000 2.599 85 F HA 0.756 5.283 4.527 0.000 0.000 0.311 85 F C -0.064 175.808 175.800 0.121 0.000 1.076 85 F CA -0.954 57.112 58.000 0.110 0.000 0.937 85 F CB 1.440 40.544 39.000 0.172 0.000 1.282 85 F HN 0.433 nan 8.300 nan 0.000 0.460 86 S N 2.263 118.085 115.700 0.203 0.000 2.513 86 S HA 0.384 4.854 4.470 0.000 0.000 0.276 86 S C 0.560 175.255 174.600 0.158 0.000 1.254 86 S CA -0.677 57.572 58.200 0.081 0.000 1.053 86 S CB 0.601 63.876 63.200 0.124 0.000 0.958 86 S HN 0.811 nan 8.310 nan 0.000 0.491 87 L N 4.498 125.741 121.223 0.033 0.000 2.551 87 L HA 0.077 4.417 4.340 0.000 0.000 0.228 87 L C 1.253 178.255 176.870 0.219 0.000 1.153 87 L CA 0.653 55.572 54.840 0.132 0.000 0.851 87 L CB -0.468 41.622 42.059 0.051 0.000 0.959 87 L HN 0.818 nan 8.230 nan 0.000 0.451 88 I N -5.335 115.368 120.570 0.222 0.000 3.914 88 I HA 0.217 4.387 4.170 0.000 0.000 0.333 88 I C 0.610 176.904 176.117 0.295 0.000 1.449 88 I CA 0.032 61.523 61.300 0.318 0.000 1.135 88 I CB 0.434 38.608 38.000 0.290 0.000 1.073 88 I HN -0.068 nan 8.210 nan 0.000 0.401 89 S N 0.968 116.831 115.700 0.271 0.000 2.664 89 S HA 0.556 5.026 4.470 0.000 0.000 0.262 89 S C 1.139 175.892 174.600 0.255 0.000 1.229 89 S CA 0.043 58.392 58.200 0.248 0.000 1.151 89 S CB 0.878 64.219 63.200 0.234 0.000 1.054 89 S HN 0.381 nan 8.310 nan 0.000 0.483 90 K N 2.891 123.412 120.400 0.201 0.000 2.074 90 K HA -0.029 4.292 4.320 0.000 0.000 0.209 90 K C 2.268 178.995 176.600 0.211 0.000 1.048 90 K CA 2.142 58.541 56.287 0.186 0.000 0.926 90 K CB -1.411 31.163 32.500 0.125 0.000 0.713 90 K HN 0.995 nan 8.250 nan 0.000 0.444 91 A N 1.472 124.395 122.820 0.171 0.000 1.902 91 A HA -0.138 4.182 4.320 0.000 0.000 0.217 91 A C 2.678 180.364 177.584 0.169 0.000 1.181 91 A CA 2.759 54.883 52.037 0.144 0.000 0.623 91 A CB -0.874 18.196 19.000 0.118 0.000 0.818 91 A HN 0.965 nan 8.150 nan 0.000 0.443 92 S N -1.529 114.307 115.700 0.226 0.000 2.370 92 S HA -0.272 4.198 4.470 0.000 0.000 0.226 92 S C 1.954 176.702 174.600 0.246 0.000 1.033 92 S CA 1.640 60.007 58.200 0.279 0.000 1.011 92 S CB -0.867 62.538 63.200 0.343 0.000 0.852 92 S HN 0.620 nan 8.310 nan 0.000 0.457 93 Y N 2.246 122.587 120.300 0.069 0.000 2.097 93 Y HA -0.132 4.419 4.550 0.000 0.000 0.282 93 Y C 2.550 178.365 175.900 -0.141 0.000 1.152 93 Y CA 2.257 60.234 58.100 -0.205 0.000 1.136 93 Y CB -0.823 37.547 38.460 -0.151 0.000 0.975 93 Y HN 0.360 nan 8.280 nan 0.000 0.498 94 E N -0.177 120.021 120.200 -0.003 0.000 2.153 94 E HA -0.203 4.147 4.350 0.000 0.000 0.194 94 E C 1.858 178.389 176.600 -0.115 0.000 0.988 94 E CA 1.391 57.740 56.400 -0.085 0.000 0.811 94 E CB -0.207 29.509 29.700 0.027 0.000 0.746 94 E HN 0.396 nan 8.360 nan 0.000 0.466 95 N N -0.860 117.818 118.700 -0.037 0.000 2.300 95 N HA -0.084 4.656 4.740 0.000 0.000 0.179 95 N C 1.524 177.017 175.510 -0.029 0.000 1.016 95 N CA 0.698 53.732 53.050 -0.027 0.000 0.876 95 N CB 0.015 38.540 38.487 0.063 0.000 0.979 95 N HN 0.008 nan 8.380 nan 0.000 0.432 96 V N 1.135 121.061 119.914 0.020 0.000 2.250 96 V HA -0.313 3.807 4.120 0.000 0.000 0.250 96 V C 2.309 178.389 176.094 -0.024 0.000 1.060 96 V CA 2.170 64.521 62.300 0.085 0.000 1.030 96 V CB -1.108 30.638 31.823 -0.129 0.000 0.643 96 V HN 0.350 nan 8.190 nan 0.000 0.445 97 A N 0.002 122.731 122.820 -0.151 0.000 1.854 97 A HA -0.124 4.196 4.320 0.000 0.000 0.214 97 A C 2.456 179.967 177.584 -0.121 0.000 1.192 97 A CA 2.394 54.348 52.037 -0.138 0.000 0.611 97 A CB -0.792 18.098 19.000 -0.183 0.000 0.832 97 A HN 0.537 nan 8.150 nan 0.000 0.442 98 K N -0.317 120.003 120.400 -0.134 0.000 2.280 98 K HA -0.050 4.270 4.320 0.000 0.000 0.202 98 K C 1.970 178.463 176.600 -0.179 0.000 1.047 98 K CA 1.990 58.197 56.287 -0.133 0.000 0.942 98 K CB -0.240 32.193 32.500 -0.112 0.000 0.739 98 K HN 0.515 nan 8.250 nan 0.000 0.457 99 K N -2.463 117.788 120.400 -0.249 0.000 2.735 99 K HA 0.075 4.395 4.320 0.000 0.000 0.197 99 K C 1.771 178.082 176.600 -0.483 0.000 1.468 99 K CA 0.373 56.401 56.287 -0.431 0.000 1.109 99 K CB -0.149 31.986 32.500 -0.608 0.000 1.732 99 K HN 0.432 nan 8.250 nan 0.000 0.541 100 W N 2.142 123.410 121.300 -0.055 0.000 2.355 100 W HA -0.106 4.554 4.660 -0.000 0.000 0.309 100 W C 2.026 178.482 176.519 -0.105 0.000 1.206 100 W CA 0.183 57.485 57.345 -0.071 0.000 1.284 100 W CB -0.171 29.256 29.460 -0.056 0.000 1.145 100 W HN 0.033 nan 8.180 nan 0.000 0.502 101 I N 0.558 121.184 120.570 0.095 0.000 2.127 101 I HA -0.217 3.953 4.170 0.000 0.000 0.241 101 I C -0.552 175.555 176.117 -0.017 0.000 1.075 101 I CA 1.508 62.819 61.300 0.019 0.000 1.334 101 I CB -2.668 35.327 38.000 -0.009 0.000 1.040 101 I HN -0.142 nan 8.210 nan 0.000 0.405 102 P HA -0.171 nan 4.420 nan 0.000 0.218 102 P C 1.659 178.936 177.300 -0.038 0.000 1.146 102 P CA 1.409 64.475 63.100 -0.056 0.000 0.820 102 P CB 0.013 31.657 31.700 -0.094 0.000 0.778 103 E N -0.738 119.449 120.200 -0.022 0.000 2.028 103 E HA -0.078 4.272 4.350 0.000 0.000 0.190 103 E C 2.041 178.634 176.600 -0.011 0.000 0.984 103 E CA 0.977 57.408 56.400 0.052 0.000 0.800 103 E CB -0.613 29.145 29.700 0.097 0.000 0.758 103 E HN 0.253 nan 8.360 nan 0.000 0.448 104 L N 0.548 121.694 121.223 -0.129 0.000 2.083 104 L HA -0.158 4.182 4.340 0.000 0.000 0.209 104 L C 2.577 179.393 176.870 -0.090 0.000 1.083 104 L CA 1.045 55.733 54.840 -0.255 0.000 0.752 104 L CB -0.385 41.477 42.059 -0.328 0.000 0.899 104 L HN 0.016 nan 8.230 nan 0.000 0.433 105 R N -1.417 119.059 120.500 -0.040 0.000 2.237 105 R HA -0.143 4.197 4.340 0.000 0.000 0.219 105 R C 2.114 178.401 176.300 -0.022 0.000 1.080 105 R CA 0.778 56.867 56.100 -0.019 0.000 0.995 105 R CB -0.236 30.056 30.300 -0.014 0.000 0.875 105 R HN 0.517 nan 8.270 nan 0.000 0.462 106 H N -0.699 118.287 119.070 -0.139 0.000 2.393 106 H HA 0.006 4.562 4.556 0.000 0.000 0.307 106 H C 1.300 176.474 175.328 -0.256 0.000 1.038 106 H CA 0.943 56.854 56.048 -0.229 0.000 1.351 106 H CB 0.076 29.626 29.762 -0.352 0.000 1.464 106 H HN 0.099 nan 8.280 nan 0.000 0.575 107 Y N 0.567 120.836 120.300 -0.052 0.000 2.314 107 Y HA 0.133 4.683 4.550 0.000 0.000 0.293 107 Y C 1.339 177.198 175.900 -0.069 0.000 1.129 107 Y CA 0.979 59.034 58.100 -0.076 0.000 1.201 107 Y CB 0.491 38.845 38.460 -0.177 0.000 0.999 107 Y HN 0.291 nan 8.280 nan 0.000 0.541 108 A N 0.269 123.129 122.820 0.066 0.000 3.453 108 A HA 0.326 4.646 4.320 0.000 0.000 0.262 108 A C -2.756 174.889 177.584 0.102 0.000 1.026 108 A CA -1.158 50.965 52.037 0.143 0.000 0.938 108 A CB -0.326 18.892 19.000 0.364 0.000 1.246 108 A HN -0.113 nan 8.150 nan 0.000 0.546 109 P HA 0.257 nan 4.420 nan 0.000 0.270 109 P C 1.205 178.529 177.300 0.041 0.000 1.223 109 P CA 1.791 64.898 63.100 0.011 0.000 0.785 109 P CB 0.871 32.552 31.700 -0.032 0.000 0.923 110 G N 0.456 109.280 108.800 0.041 0.000 2.322 110 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 110 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 110 G C 0.174 175.110 174.900 0.060 0.000 0.992 110 G CA 0.362 45.486 45.100 0.041 0.000 0.624 110 G HN 0.566 nan 8.290 nan 0.000 0.543 111 V N 4.112 124.084 119.914 0.097 0.000 2.585 111 V HA 0.325 4.445 4.120 0.000 0.000 0.296 111 V C -0.649 175.528 176.094 0.139 0.000 1.035 111 V CA -0.699 61.659 62.300 0.098 0.000 1.084 111 V CB 0.856 32.749 31.823 0.116 0.000 0.953 111 V HN 0.351 nan 8.190 nan 0.000 0.483 112 P HA 0.287 nan 4.420 nan 0.000 0.269 112 P C -0.813 176.573 177.300 0.144 0.000 1.215 112 P CA -0.101 63.052 63.100 0.088 0.000 0.780 112 P CB 0.930 32.657 31.700 0.045 0.000 0.898 113 I N 2.527 123.176 120.570 0.131 0.000 2.439 113 I HA 0.247 4.417 4.170 0.000 0.000 0.285 113 I C 0.214 176.389 176.117 0.097 0.000 1.021 113 I CA -0.818 60.572 61.300 0.151 0.000 1.091 113 I CB 1.367 39.453 38.000 0.144 0.000 1.242 113 I HN 0.097 nan 8.210 nan 0.000 0.439 114 I N 6.567 127.182 120.570 0.075 0.000 2.416 114 I HA 0.233 4.403 4.170 0.000 0.000 0.288 114 I C 0.021 176.181 176.117 0.071 0.000 1.051 114 I CA -0.236 61.089 61.300 0.042 0.000 1.375 114 I CB 1.085 39.065 38.000 -0.034 0.000 1.407 114 I HN 0.455 nan 8.210 nan 0.000 0.516 115 L N 7.351 128.656 121.223 0.137 0.000 2.276 115 L HA 0.502 4.842 4.340 0.000 0.000 0.286 115 L C -0.810 176.213 176.870 0.255 0.000 1.061 115 L CA -0.428 54.559 54.840 0.246 0.000 0.807 115 L CB 1.547 43.812 42.059 0.342 0.000 1.177 115 L HN 0.276 nan 8.230 nan 0.000 0.429 116 V N 3.801 123.822 119.914 0.179 0.000 2.525 116 V HA 0.442 4.562 4.120 0.000 0.000 0.299 116 V C 0.408 176.342 176.094 -0.267 0.000 1.034 116 V CA -0.644 61.633 62.300 -0.038 0.000 0.863 116 V CB 1.794 33.528 31.823 -0.150 0.000 0.999 116 V HN 0.872 nan 8.190 nan 0.000 0.423 117 G N 2.761 111.314 108.800 -0.412 0.000 2.333 117 G HA2 0.557 4.517 3.960 0.000 0.000 0.290 117 G HA3 0.557 4.517 3.960 0.000 0.000 0.290 117 G C 0.152 174.803 174.900 -0.415 0.000 1.150 117 G CA 0.019 44.650 45.100 -0.782 0.000 0.895 117 G HN 0.768 nan 8.290 nan 0.000 0.444 118 T N -0.663 113.679 114.554 -0.353 0.000 2.936 118 T HA 0.553 4.903 4.350 0.000 0.000 0.282 118 T C 0.256 174.879 174.700 -0.129 0.000 1.003 118 T CA -0.810 61.177 62.100 -0.187 0.000 1.005 118 T CB 1.379 70.171 68.868 -0.126 0.000 1.097 118 T HN 0.646 nan 8.240 nan 0.000 0.532 119 K N -0.087 120.260 120.400 -0.088 0.000 3.200 119 K HA -0.133 4.187 4.320 0.000 0.000 0.272 119 K C 0.600 177.149 176.600 -0.084 0.000 1.150 119 K CA 0.305 56.545 56.287 -0.079 0.000 0.801 119 K CB -1.600 30.859 32.500 -0.069 0.000 1.269 119 K HN 0.489 nan 8.250 nan 0.000 0.500 120 L N 2.265 123.435 121.223 -0.088 0.000 2.013 120 L HA -0.220 4.120 4.340 0.000 0.000 0.212 120 L C 2.246 179.075 176.870 -0.068 0.000 1.073 120 L CA 2.682 57.478 54.840 -0.073 0.000 0.753 120 L CB -0.353 41.656 42.059 -0.084 0.000 0.890 120 L HN 0.480 nan 8.230 nan 0.000 0.432 121 D N -1.335 119.008 120.400 -0.096 0.000 2.311 121 D HA -0.223 4.417 4.640 0.000 0.000 0.212 121 D C 1.852 178.080 176.300 -0.121 0.000 0.972 121 D CA 0.840 54.776 54.000 -0.106 0.000 0.887 121 D CB -0.186 40.532 40.800 -0.137 0.000 0.915 121 D HN 0.330 nan 8.370 nan 0.000 0.497 122 L N 0.182 121.315 121.223 -0.149 0.000 2.554 122 L HA 0.195 4.535 4.340 0.000 0.000 0.225 122 L C 2.415 179.295 176.870 0.017 0.000 1.104 122 L CA 0.256 54.957 54.840 -0.231 0.000 0.866 122 L CB -0.696 41.056 42.059 -0.512 0.000 1.047 122 L HN -0.049 nan 8.230 nan 0.000 0.468 123 R N 0.542 121.098 120.500 0.093 0.000 2.066 123 R HA -0.120 4.220 4.340 0.000 0.000 0.232 123 R C 1.318 177.765 176.300 0.246 0.000 1.131 123 R CA 1.818 58.054 56.100 0.226 0.000 0.955 123 R CB -0.138 30.236 30.300 0.124 0.000 0.851 123 R HN 0.405 nan 8.270 nan 0.000 0.432 124 D N 0.435 120.917 120.400 0.138 0.000 2.325 124 D HA -0.032 4.608 4.640 0.000 0.000 0.225 124 D C -0.146 176.245 176.300 0.152 0.000 1.096 124 D CA -0.046 54.024 54.000 0.117 0.000 0.844 124 D CB -0.114 40.719 40.800 0.055 0.000 0.925 124 D HN 0.226 nan 8.370 nan 0.000 0.513 125 D N 0.223 120.746 120.400 0.204 0.000 2.348 125 D HA 0.223 4.863 4.640 0.000 0.000 0.259 125 D C 1.704 178.204 176.300 0.333 0.000 1.296 125 D CA 0.440 54.556 54.000 0.192 0.000 0.931 125 D CB 0.995 41.846 40.800 0.084 0.000 1.067 125 D HN 0.337 nan 8.370 nan 0.000 0.503 126 K N 2.935 123.473 120.400 0.231 0.000 2.097 126 K HA -0.154 4.166 4.320 0.000 0.000 0.205 126 K C 2.150 178.902 176.600 0.254 0.000 1.050 126 K CA 1.982 58.412 56.287 0.238 0.000 0.938 126 K CB -1.196 31.379 32.500 0.125 0.000 0.718 126 K HN 0.591 nan 8.250 nan 0.000 0.442 127 Q N -0.518 119.401 119.800 0.198 0.000 2.187 127 Q HA 0.147 4.487 4.340 0.000 0.000 0.199 127 Q C 2.050 178.160 176.000 0.183 0.000 0.957 127 Q CA 1.397 57.295 55.803 0.160 0.000 0.857 127 Q CB -0.825 27.983 28.738 0.117 0.000 0.929 127 Q HN 0.729 nan 8.270 nan 0.000 0.453 128 F N 0.693 120.651 119.950 0.012 0.000 2.087 128 F HA -0.169 4.358 4.527 0.000 0.000 0.299 128 F C 1.785 177.507 175.800 -0.131 0.000 1.100 128 F CA 1.876 59.796 58.000 -0.133 0.000 1.226 128 F CB -0.405 38.386 39.000 -0.349 0.000 0.983 128 F HN 0.291 nan 8.300 nan 0.000 0.479 129 F N -0.052 119.857 119.950 -0.069 0.000 2.367 129 F HA -0.045 4.482 4.527 0.000 0.000 0.298 129 F C 2.239 177.985 175.800 -0.091 0.000 1.094 129 F CA 0.810 58.715 58.000 -0.160 0.000 1.409 129 F CB -0.641 38.343 39.000 -0.026 0.000 1.064 129 F HN -0.058 nan 8.300 nan 0.000 0.528 130 I N -0.004 120.643 120.570 0.129 0.000 2.286 130 I HA -0.268 3.902 4.170 0.000 0.000 0.248 130 I C 1.596 177.723 176.117 0.016 0.000 1.115 130 I CA 1.343 62.684 61.300 0.068 0.000 1.392 130 I CB -0.420 37.622 38.000 0.071 0.000 1.065 130 I HN 0.020 nan 8.210 nan 0.000 0.418 131 D N -0.614 119.793 120.400 0.011 0.000 2.277 131 D HA -0.068 4.572 4.640 0.000 0.000 0.208 131 D C 0.452 176.664 176.300 -0.145 0.000 0.962 131 D CA 1.160 55.163 54.000 0.006 0.000 0.865 131 D CB -0.029 40.862 40.800 0.152 0.000 0.939 131 D HN 0.380 nan 8.370 nan 0.000 0.510 132 H N -1.124 117.721 119.070 -0.376 0.000 2.379 132 H HA 0.215 4.771 4.556 0.000 0.000 0.229 132 H C -1.724 173.471 175.328 -0.222 0.000 1.423 132 H CA -1.592 54.224 56.048 -0.385 0.000 1.375 132 H CB 1.047 30.343 29.762 -0.777 0.000 1.592 132 H HN -0.055 nan 8.280 nan 0.000 0.507 133 P HA -0.138 nan 4.420 nan 0.000 0.218 133 P C 1.745 179.080 177.300 0.058 0.000 1.146 133 P CA 1.255 64.372 63.100 0.029 0.000 0.813 133 P CB 0.165 31.869 31.700 0.007 0.000 0.778 134 G N -0.863 107.961 108.800 0.039 0.000 2.776 134 G HA2 0.183 4.143 3.960 0.000 0.000 0.209 134 G HA3 0.183 4.143 3.960 0.000 0.000 0.209 134 G C 0.549 175.513 174.900 0.107 0.000 1.145 134 G CA 0.355 45.492 45.100 0.061 0.000 0.791 134 G HN 0.509 nan 8.290 nan 0.000 0.530 135 A N -1.000 121.910 122.820 0.151 0.000 2.325 135 A HA 0.847 5.167 4.320 0.000 0.000 0.333 135 A C -0.452 177.371 177.584 0.398 0.000 1.155 135 A CA -0.069 52.121 52.037 0.256 0.000 0.814 135 A CB 1.581 20.685 19.000 0.174 0.000 1.206 135 A HN 1.047 nan 8.150 nan 0.000 0.482 136 V N 1.832 121.947 119.914 0.334 0.000 2.588 136 V HA 0.783 4.903 4.120 0.000 0.000 0.304 136 V C -2.810 173.378 176.094 0.156 0.000 1.042 136 V CA -2.471 59.915 62.300 0.144 0.000 0.877 136 V CB 2.187 34.051 31.823 0.069 0.000 0.996 136 V HN 0.677 nan 8.190 nan 0.000 0.425 137 P HA 0.530 nan 4.420 nan 0.000 0.285 137 P C -0.608 176.696 177.300 0.005 0.000 1.259 137 P CA -0.094 63.040 63.100 0.057 0.000 0.794 137 P CB 1.353 32.978 31.700 -0.125 0.000 0.940 138 I N 2.189 122.799 120.570 0.065 0.000 2.441 138 I HA 0.099 4.269 4.170 0.000 0.000 0.287 138 I C 0.929 177.052 176.117 0.010 0.000 1.049 138 I CA 0.098 61.386 61.300 -0.019 0.000 1.381 138 I CB 0.579 38.600 38.000 0.034 0.000 1.409 138 I HN 0.219 nan 8.210 nan 0.000 0.523 139 T N 4.647 119.173 114.554 -0.046 0.000 2.884 139 T HA 0.030 4.380 4.350 0.000 0.000 0.298 139 T C 1.448 176.180 174.700 0.054 0.000 0.998 139 T CA -0.312 61.785 62.100 -0.004 0.000 1.124 139 T CB 1.093 69.939 68.868 -0.036 0.000 0.931 139 T HN 0.696 nan 8.240 nan 0.000 0.531 140 T N 3.706 118.325 114.554 0.109 0.000 2.760 140 T HA -0.189 4.161 4.350 0.000 0.000 0.269 140 T C 1.962 176.754 174.700 0.153 0.000 1.047 140 T CA 1.376 63.600 62.100 0.207 0.000 1.139 140 T CB -0.228 68.736 68.868 0.160 0.000 0.855 140 T HN 0.503 nan 8.240 nan 0.000 0.471 141 N N 1.643 120.381 118.700 0.064 0.000 2.039 141 N HA -0.088 4.652 4.740 0.000 0.000 0.193 141 N C 2.088 177.590 175.510 -0.013 0.000 1.044 141 N CA 1.233 54.299 53.050 0.026 0.000 0.847 141 N CB -0.590 37.902 38.487 0.009 0.000 1.030 141 N HN 0.591 nan 8.380 nan 0.000 0.422 142 Q N 0.037 119.807 119.800 -0.049 0.000 2.173 142 Q HA -0.123 4.217 4.340 0.000 0.000 0.208 142 Q C 2.096 178.059 176.000 -0.062 0.000 0.989 142 Q CA 1.517 57.261 55.803 -0.098 0.000 0.872 142 Q CB -0.606 27.948 28.738 -0.307 0.000 0.909 142 Q HN 0.446 nan 8.270 nan 0.000 0.420 143 G N 1.496 110.244 108.800 -0.087 0.000 2.511 143 G HA2 -0.355 3.605 3.960 0.000 0.000 0.216 143 G HA3 -0.355 3.605 3.960 0.000 0.000 0.216 143 G C 1.257 175.758 174.900 -0.664 0.000 1.218 143 G CA 1.138 45.993 45.100 -0.408 0.000 0.788 143 G HN 0.304 nan 8.290 nan 0.000 0.560 144 E N 0.416 120.412 120.200 -0.341 0.000 2.086 144 E HA -0.186 4.164 4.350 0.000 0.000 0.200 144 E C 2.311 178.849 176.600 -0.104 0.000 1.012 144 E CA 1.757 58.070 56.400 -0.146 0.000 0.812 144 E CB -0.382 29.323 29.700 0.008 0.000 0.743 144 E HN 0.653 nan 8.360 nan 0.000 0.453 145 E N -0.213 119.953 120.200 -0.057 0.000 2.070 145 E HA -0.226 4.124 4.350 0.000 0.000 0.197 145 E C 2.171 178.750 176.600 -0.034 0.000 1.004 145 E CA 1.267 57.656 56.400 -0.018 0.000 0.805 145 E CB -0.310 29.403 29.700 0.021 0.000 0.744 145 E HN 0.322 nan 8.360 nan 0.000 0.451 146 L N 1.074 122.273 121.223 -0.039 0.000 1.989 146 L HA -0.237 4.103 4.340 0.000 0.000 0.211 146 L C 2.703 179.501 176.870 -0.120 0.000 1.071 146 L CA 1.784 56.553 54.840 -0.120 0.000 0.749 146 L CB -0.674 41.295 42.059 -0.149 0.000 0.890 146 L HN 0.235 nan 8.230 nan 0.000 0.431 147 K N 0.727 121.047 120.400 -0.134 0.000 2.000 147 K HA -0.281 4.039 4.320 0.000 0.000 0.218 147 K C 2.189 178.776 176.600 -0.021 0.000 1.053 147 K CA 2.797 59.051 56.287 -0.054 0.000 0.946 147 K CB -0.325 32.158 32.500 -0.028 0.000 0.723 147 K HN 0.343 nan 8.250 nan 0.000 0.446 148 K N 1.929 122.317 120.400 -0.021 0.000 2.113 148 K HA -0.124 4.196 4.320 0.000 0.000 0.208 148 K C 2.346 178.935 176.600 -0.017 0.000 1.047 148 K CA 1.650 57.932 56.287 -0.008 0.000 0.928 148 K CB -0.893 31.604 32.500 -0.004 0.000 0.716 148 K HN 0.349 nan 8.250 nan 0.000 0.446 149 L N 0.395 121.597 121.223 -0.035 0.000 1.961 149 L HA -0.040 4.300 4.340 0.000 0.000 0.209 149 L C 2.676 179.521 176.870 -0.043 0.000 1.075 149 L CA 2.189 57.002 54.840 -0.044 0.000 0.749 149 L CB -0.322 41.696 42.059 -0.069 0.000 0.890 149 L HN 0.595 nan 8.230 nan 0.000 0.433 150 I N -1.652 118.886 120.570 -0.054 0.000 3.164 150 I HA 0.036 4.206 4.170 0.000 0.000 0.278 150 I C 1.188 177.299 176.117 -0.010 0.000 1.320 150 I CA 0.879 62.156 61.300 -0.038 0.000 1.422 150 I CB -1.031 36.946 38.000 -0.038 0.000 1.066 150 I HN 0.494 nan 8.210 nan 0.000 0.503 151 G N 1.548 110.344 108.800 -0.006 0.000 2.160 151 G HA2 -0.279 3.682 3.960 0.000 0.000 0.244 151 G HA3 -0.279 3.682 3.960 0.000 0.000 0.244 151 G C 0.238 175.150 174.900 0.021 0.000 1.022 151 G CA 0.360 45.464 45.100 0.006 0.000 0.741 151 G HN 0.935 nan 8.290 nan 0.000 0.508 152 S N -0.459 115.258 115.700 0.030 0.000 2.638 152 S HA 0.836 5.306 4.470 0.000 0.000 0.298 152 S C -0.674 173.957 174.600 0.052 0.000 1.111 152 S CA -0.649 57.579 58.200 0.047 0.000 1.027 152 S CB 2.861 66.099 63.200 0.063 0.000 1.064 152 S HN 0.004 nan 8.310 nan 0.000 0.525 153 P HA 0.284 nan 4.420 nan 0.000 0.224 153 P C -0.192 177.145 177.300 0.062 0.000 1.157 153 P CA 0.542 63.671 63.100 0.049 0.000 0.799 153 P CB 0.039 31.763 31.700 0.039 0.000 0.809 154 I N -0.623 119.994 120.570 0.079 0.000 2.607 154 I HA 0.233 4.403 4.170 0.000 0.000 0.290 154 I C -1.293 174.922 176.117 0.164 0.000 1.129 154 I CA -1.209 60.145 61.300 0.090 0.000 1.042 154 I CB 2.033 40.058 38.000 0.041 0.000 1.242 154 I HN -0.164 nan 8.210 nan 0.000 0.421 155 Y N 7.224 127.540 120.300 0.027 0.000 2.328 155 Y HA 0.690 5.240 4.550 0.000 0.000 0.333 155 Y C -1.069 174.840 175.900 0.016 0.000 0.958 155 Y CA -0.954 57.172 58.100 0.044 0.000 1.167 155 Y CB 1.226 39.733 38.460 0.078 0.000 1.151 155 Y HN 0.428 nan 8.280 nan 0.000 0.470 156 I N 5.695 125.984 120.570 -0.469 0.000 2.569 156 I HA 0.383 4.553 4.170 0.000 0.000 0.296 156 I C -0.893 174.822 176.117 -0.671 0.000 1.028 156 I CA -0.895 60.093 61.300 -0.521 0.000 1.082 156 I CB 2.186 40.024 38.000 -0.269 0.000 1.264 156 I HN 0.504 nan 8.210 nan 0.000 0.429 157 E N 4.995 124.872 120.200 -0.539 0.000 2.171 157 E HA 0.556 4.906 4.350 0.000 0.000 0.271 157 E C -1.096 175.367 176.600 -0.229 0.000 0.916 157 E CA -0.717 55.460 56.400 -0.371 0.000 0.774 157 E CB 2.306 31.839 29.700 -0.278 0.000 1.128 157 E HN 0.727 nan 8.360 nan 0.000 0.403 158 C N 0.116 119.301 119.300 -0.192 0.000 3.285 158 C HA 0.866 5.326 4.460 0.000 0.000 0.320 158 C C -0.491 174.434 174.990 -0.109 0.000 1.411 158 C CA -0.878 58.058 59.018 -0.136 0.000 1.429 158 C CB 1.505 29.166 27.740 -0.131 0.000 1.812 158 C HN 0.652 nan 8.230 nan 0.000 0.454 159 S N 0.098 115.748 115.700 -0.083 0.000 2.677 159 S HA 0.504 4.974 4.470 0.000 0.000 0.283 159 S C 0.499 175.068 174.600 -0.051 0.000 1.159 159 S CA -0.004 58.152 58.200 -0.073 0.000 1.001 159 S CB 1.637 64.776 63.200 -0.101 0.000 1.032 159 S HN 0.933 nan 8.310 nan 0.000 0.487 160 S N 4.298 120.006 115.700 0.013 0.000 2.399 160 S HA -0.063 4.407 4.470 0.000 0.000 0.231 160 S C 1.848 176.365 174.600 -0.138 0.000 1.022 160 S CA 0.675 58.917 58.200 0.069 0.000 0.983 160 S CB -0.166 63.215 63.200 0.301 0.000 0.803 160 S HN 0.730 nan 8.310 nan 0.000 0.480 161 K N 1.047 121.243 120.400 -0.341 0.000 2.001 161 K HA -0.067 4.253 4.320 0.000 0.000 0.208 161 K C 1.893 178.243 176.600 -0.416 0.000 1.048 161 K CA 1.575 57.407 56.287 -0.759 0.000 0.932 161 K CB -0.404 31.695 32.500 -0.670 0.000 0.715 161 K HN 0.339 nan 8.250 nan 0.000 0.437 162 T N 0.099 114.505 114.554 -0.247 0.000 2.978 162 T HA -0.038 4.312 4.350 0.000 0.000 0.262 162 T C 0.622 175.249 174.700 -0.122 0.000 1.063 162 T CA 0.641 62.642 62.100 -0.166 0.000 1.140 162 T CB 0.082 68.877 68.868 -0.122 0.000 0.886 162 T HN 0.365 nan 8.240 nan 0.000 0.470 163 Q N -0.373 119.364 119.800 -0.105 0.000 2.376 163 Q HA -0.164 4.176 4.340 0.000 0.000 0.187 163 Q C 0.153 176.132 176.000 -0.036 0.000 0.603 163 Q CA 0.224 55.995 55.803 -0.053 0.000 1.346 163 Q CB -1.259 27.453 28.738 -0.043 0.000 1.243 163 Q HN 0.574 nan 8.270 nan 0.000 0.930 164 Q N 0.358 120.125 119.800 -0.055 0.000 2.247 164 Q HA -0.055 4.285 4.340 0.000 0.000 0.288 164 Q C 0.200 176.169 176.000 -0.051 0.000 1.079 164 Q CA 1.023 56.795 55.803 -0.051 0.000 0.932 164 Q CB 0.287 28.987 28.738 -0.064 0.000 1.133 164 Q HN 0.352 nan 8.270 nan 0.000 0.377 165 N N 1.393 120.069 118.700 -0.041 0.000 2.857 165 N HA -0.244 4.496 4.740 0.000 0.000 0.242 165 N C 0.610 176.095 175.510 -0.041 0.000 0.983 165 N CA 0.963 53.983 53.050 -0.051 0.000 0.934 165 N CB -1.529 36.901 38.487 -0.094 0.000 1.115 165 N HN 0.387 nan 8.380 nan 0.000 0.593 166 V N 1.198 121.113 119.914 0.002 0.000 2.223 166 V HA -0.242 3.878 4.120 0.000 0.000 0.244 166 V C 2.546 178.716 176.094 0.127 0.000 1.045 166 V CA 2.291 64.625 62.300 0.057 0.000 1.000 166 V CB -0.436 31.458 31.823 0.119 0.000 0.635 166 V HN 0.389 nan 8.190 nan 0.000 0.445 167 K N 0.330 120.847 120.400 0.196 0.000 2.107 167 K HA -0.322 3.998 4.320 0.000 0.000 0.211 167 K C 2.188 178.856 176.600 0.114 0.000 1.049 167 K CA 2.073 58.507 56.287 0.246 0.000 0.927 167 K CB -0.489 32.140 32.500 0.215 0.000 0.714 167 K HN 0.442 nan 8.250 nan 0.000 0.452 168 A N 0.747 123.588 122.820 0.036 0.000 1.903 168 A HA -0.188 4.132 4.320 0.000 0.000 0.219 168 A C 2.325 179.856 177.584 -0.088 0.000 1.191 168 A CA 2.165 54.189 52.037 -0.022 0.000 0.638 168 A CB -0.847 18.125 19.000 -0.047 0.000 0.823 168 A HN 0.208 nan 8.150 nan 0.000 0.451 169 V N -1.184 118.623 119.914 -0.179 0.000 2.233 169 V HA -0.303 3.817 4.120 0.000 0.000 0.247 169 V C 2.342 178.174 176.094 -0.438 0.000 1.050 169 V CA 2.411 64.498 62.300 -0.355 0.000 1.010 169 V CB -1.138 30.351 31.823 -0.556 0.000 0.637 169 V HN 0.589 nan 8.190 nan 0.000 0.444 170 F N 0.382 120.151 119.950 -0.301 0.000 2.126 170 F HA -0.183 4.344 4.527 0.000 0.000 0.299 170 F C 2.381 178.092 175.800 -0.147 0.000 1.096 170 F CA 1.792 59.597 58.000 -0.326 0.000 1.255 170 F CB -0.634 37.900 39.000 -0.776 0.000 0.997 170 F HN 0.186 nan 8.300 nan 0.000 0.479 171 D N 0.309 120.749 120.400 0.067 0.000 2.104 171 D HA -0.176 4.464 4.640 0.000 0.000 0.194 171 D C 2.366 178.680 176.300 0.024 0.000 0.994 171 D CA 1.501 55.541 54.000 0.067 0.000 0.830 171 D CB -0.686 40.148 40.800 0.057 0.000 0.959 171 D HN 0.240 nan 8.370 nan 0.000 0.452 172 A N 1.272 124.079 122.820 -0.023 0.000 1.865 172 A HA -0.126 4.194 4.320 0.000 0.000 0.217 172 A C 2.372 179.938 177.584 -0.030 0.000 1.191 172 A CA 2.719 54.736 52.037 -0.033 0.000 0.623 172 A CB -0.992 17.971 19.000 -0.063 0.000 0.826 172 A HN 0.243 nan 8.150 nan 0.000 0.444 173 A N -0.110 122.671 122.820 -0.065 0.000 1.903 173 A HA -0.205 4.115 4.320 0.000 0.000 0.219 173 A C 2.160 179.754 177.584 0.017 0.000 1.191 173 A CA 1.858 53.873 52.037 -0.038 0.000 0.638 173 A CB -0.753 18.205 19.000 -0.070 0.000 0.823 173 A HN 0.534 nan 8.150 nan 0.000 0.451 174 I N -0.943 119.656 120.570 0.049 0.000 2.179 174 I HA -0.282 3.888 4.170 0.000 0.000 0.242 174 I C 2.602 178.745 176.117 0.043 0.000 1.088 174 I CA 1.860 63.199 61.300 0.064 0.000 1.357 174 I CB -0.264 37.789 38.000 0.088 0.000 1.051 174 I HN 0.338 nan 8.210 nan 0.000 0.409 175 K N 0.514 120.933 120.400 0.033 0.000 2.063 175 K HA -0.179 4.141 4.320 0.000 0.000 0.208 175 K C 1.981 178.595 176.600 0.023 0.000 1.048 175 K CA 1.962 58.265 56.287 0.027 0.000 0.928 175 K CB -0.063 32.450 32.500 0.021 0.000 0.713 175 K HN 0.333 nan 8.250 nan 0.000 0.442 176 V N -1.588 118.337 119.914 0.018 0.000 2.913 176 V HA -0.116 4.004 4.120 0.000 0.000 0.260 176 V C 1.951 178.055 176.094 0.018 0.000 1.098 176 V CA 1.093 63.404 62.300 0.018 0.000 1.121 176 V CB -0.366 31.467 31.823 0.017 0.000 0.714 176 V HN -0.002 nan 8.190 nan 0.000 0.487 177 V N 0.024 119.951 119.914 0.020 0.000 2.446 177 V HA 0.002 4.122 4.120 0.000 0.000 0.244 177 V C 2.380 178.490 176.094 0.027 0.000 1.039 177 V CA 1.556 63.869 62.300 0.021 0.000 1.045 177 V CB -0.332 31.507 31.823 0.026 0.000 0.681 177 V HN 0.438 nan 8.190 nan 0.000 0.459 178 L N -0.212 121.030 121.223 0.031 0.000 2.291 178 L HA -0.014 4.326 4.340 0.000 0.000 0.214 178 L C 1.141 178.026 176.870 0.026 0.000 1.120 178 L CA 1.001 55.860 54.840 0.031 0.000 0.799 178 L CB -0.249 41.830 42.059 0.034 0.000 0.925 178 L HN 0.519 nan 8.230 nan 0.000 0.446 179 Q N 0.000 119.814 119.800 0.023 0.000 2.315 179 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 179 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 179 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 179 Q HN 0.000 nan 8.270 nan 0.000 0.481