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 3it4_1_A DATA FIRST_RESID 7 DATA SEQUENCE TTRLLRAQGV TAPAGFRAAG VAAGIKASGA LDLALVFNEG PDYAAAGVFT DATA SEQUENCE RNQVKAAPVL WTQQVLTTGR LRAVILNSGG ANACTGPAGF ADTHATAEAV DATA SEQUENCE AAALSDWGTE TGAIEVAVCS TGLIGDRLPM DKLLAGVAHV VHEMHGGLVG DATA SEQUENCE GDEAAHAIMT TDNVPKQVAL HHHDNWTVGG MAKGAGMLAP SLA 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.677 174.700 -0.038 0.000 1.109 7 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 7 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 8 T N 4.331 118.871 114.554 -0.024 0.000 2.853 8 T HA 0.462 4.812 4.350 0.000 0.000 0.298 8 T C 0.627 175.301 174.700 -0.044 0.000 0.978 8 T CA 0.040 62.099 62.100 -0.068 0.000 1.152 8 T CB 0.074 68.881 68.868 -0.100 0.000 0.914 8 T HN 0.730 nan 8.240 nan 0.000 0.539 9 R N 2.634 123.119 120.500 -0.026 0.000 2.686 9 R HA 0.658 4.998 4.340 0.000 0.000 0.286 9 R C -1.643 174.671 176.300 0.024 0.000 0.969 9 R CA -1.169 54.926 56.100 -0.007 0.000 0.898 9 R CB 1.152 31.439 30.300 -0.022 0.000 1.183 9 R HN 0.357 nan 8.270 nan 0.000 0.456 10 L N 3.734 124.964 121.223 0.012 0.000 2.280 10 L HA 0.446 4.786 4.340 0.000 0.000 0.287 10 L C -1.310 175.575 176.870 0.024 0.000 1.023 10 L CA -0.614 54.237 54.840 0.018 0.000 0.819 10 L CB 1.190 43.248 42.059 -0.001 0.000 1.212 10 L HN 0.630 nan 8.230 nan 0.000 0.420 11 L N 5.718 126.971 121.223 0.049 0.000 2.343 11 L HA 0.581 4.922 4.340 0.000 0.000 0.278 11 L C 0.189 177.077 176.870 0.030 0.000 0.996 11 L CA -0.708 54.156 54.840 0.040 0.000 0.831 11 L CB 1.503 43.596 42.059 0.057 0.000 1.232 11 L HN 0.539 nan 8.230 nan 0.000 0.413 12 R N 2.428 122.935 120.500 0.013 0.000 2.649 12 R HA 0.534 4.874 4.340 0.000 0.000 0.270 12 R C 0.939 177.246 176.300 0.011 0.000 1.105 12 R CA 0.210 56.313 56.100 0.006 0.000 1.193 12 R CB 0.535 30.834 30.300 -0.002 0.000 1.120 12 R HN 0.856 nan 8.270 nan 0.000 0.561 13 A N 0.360 123.185 122.820 0.007 0.000 2.887 13 A HA -0.232 4.089 4.320 0.000 0.000 0.257 13 A C -0.192 177.407 177.584 0.025 0.000 1.372 13 A CA 1.315 53.362 52.037 0.017 0.000 0.879 13 A CB -1.576 17.437 19.000 0.021 0.000 1.082 13 A HN 0.702 nan 8.150 nan 0.000 0.703 14 Q N -1.918 117.896 119.800 0.023 0.000 2.359 14 Q HA 0.599 4.939 4.340 0.000 0.000 0.274 14 Q C 0.507 176.510 176.000 0.005 0.000 1.074 14 Q CA -0.109 55.714 55.803 0.034 0.000 0.810 14 Q CB 2.341 31.125 28.738 0.077 0.000 1.342 14 Q HN 0.869 nan 8.270 nan 0.000 0.427 15 G N -0.353 108.440 108.800 -0.012 0.000 3.265 15 G HA2 0.301 4.262 3.960 0.000 0.000 0.171 15 G HA3 0.301 4.262 3.960 0.000 0.000 0.171 15 G C 0.556 175.406 174.900 -0.084 0.000 1.110 15 G CA 0.121 45.191 45.100 -0.050 0.000 0.855 15 G HN 0.491 nan 8.290 nan 0.000 0.658 16 V N -0.125 119.725 119.914 -0.107 0.000 2.970 16 V HA 0.073 4.193 4.120 0.000 0.000 0.260 16 V C 2.131 178.131 176.094 -0.157 0.000 1.100 16 V CA 2.383 64.571 62.300 -0.186 0.000 1.122 16 V CB -0.942 30.768 31.823 -0.189 0.000 0.721 16 V HN 0.759 nan 8.190 nan 0.000 0.483 17 T N -3.232 111.288 114.554 -0.057 0.000 3.122 17 T HA 0.498 4.849 4.350 0.000 0.000 0.250 17 T C 1.710 176.434 174.700 0.041 0.000 1.067 17 T CA 0.611 62.722 62.100 0.018 0.000 0.966 17 T CB 0.514 69.383 68.868 0.002 0.000 1.002 17 T HN 0.629 nan 8.240 nan 0.000 0.542 18 A N 2.712 125.537 122.820 0.009 0.000 1.877 18 A HA 0.191 4.511 4.320 0.000 0.000 0.216 18 A C -1.176 176.437 177.584 0.048 0.000 1.186 18 A CA 0.423 52.487 52.037 0.045 0.000 0.620 18 A CB -1.558 17.454 19.000 0.021 0.000 0.822 18 A HN 0.506 nan 8.150 nan 0.000 0.443 19 P HA 0.422 nan 4.420 nan 0.000 0.274 19 P C -0.406 177.018 177.300 0.208 0.000 1.231 19 P CA -0.115 63.041 63.100 0.093 0.000 0.790 19 P CB 0.793 32.544 31.700 0.085 0.000 0.951 20 A N 1.434 124.355 122.820 0.170 0.000 2.386 20 A HA 0.513 4.833 4.320 0.000 0.000 0.248 20 A C 1.259 178.887 177.584 0.072 0.000 1.082 20 A CA 0.434 52.544 52.037 0.122 0.000 0.789 20 A CB -1.013 18.032 19.000 0.075 0.000 1.025 20 A HN 0.880 nan 8.150 nan 0.000 0.490 21 G N -0.745 108.023 108.800 -0.052 0.000 2.141 21 G HA2 -0.145 3.815 3.960 0.000 0.000 0.231 21 G HA3 -0.145 3.815 3.960 0.000 0.000 0.231 21 G C -0.296 174.191 174.900 -0.688 0.000 0.984 21 G CA 0.235 45.129 45.100 -0.342 0.000 0.660 21 G HN 0.765 nan 8.290 nan 0.000 0.525 22 F N 0.237 120.156 119.950 -0.051 0.000 2.547 22 F HA 0.733 5.260 4.527 0.001 0.000 0.316 22 F C 0.573 176.376 175.800 0.006 0.000 1.121 22 F CA -0.898 57.070 58.000 -0.053 0.000 0.911 22 F CB 1.733 40.700 39.000 -0.055 0.000 1.179 22 F HN 0.023 nan 8.300 nan 0.000 0.443 23 R N 1.682 122.314 120.500 0.220 0.000 2.873 23 R HA 0.987 5.327 4.340 0.000 0.000 0.264 23 R C -1.104 175.264 176.300 0.113 0.000 1.026 23 R CA -1.306 54.889 56.100 0.160 0.000 1.002 23 R CB 2.167 32.583 30.300 0.193 0.000 1.174 23 R HN 0.737 nan 8.270 nan 0.000 0.488 24 A N 0.295 123.107 122.820 -0.013 0.000 2.610 24 A HA 0.871 5.192 4.320 0.000 0.000 0.291 24 A C -1.797 175.737 177.584 -0.084 0.000 1.086 24 A CA -0.329 51.690 52.037 -0.031 0.000 0.677 24 A CB 1.943 20.926 19.000 -0.029 0.000 1.278 24 A HN 0.799 nan 8.150 nan 0.000 0.414 25 A N -0.831 121.958 122.820 -0.051 0.000 2.599 25 A HA 0.945 5.265 4.320 0.000 0.000 0.290 25 A C -0.332 177.232 177.584 -0.033 0.000 1.101 25 A CA -0.120 51.892 52.037 -0.041 0.000 0.674 25 A CB 1.119 20.095 19.000 -0.040 0.000 1.277 25 A HN 2.477 nan 8.150 nan 0.000 0.419 26 G N -0.631 108.151 108.800 -0.030 0.000 2.731 26 G HA2 0.747 4.707 3.960 0.000 0.000 0.298 26 G HA3 0.747 4.707 3.960 0.000 0.000 0.298 26 G C -0.856 174.019 174.900 -0.042 0.000 1.424 26 G CA 0.146 45.234 45.100 -0.020 0.000 1.029 26 G HN 2.031 nan 8.290 nan 0.000 0.518 27 V N -0.904 118.987 119.914 -0.038 0.000 3.102 27 V HA 0.937 5.058 4.120 0.000 0.000 0.312 27 V C 0.174 176.291 176.094 0.038 0.000 1.135 27 V CA -1.063 61.221 62.300 -0.027 0.000 1.022 27 V CB 1.773 33.534 31.823 -0.103 0.000 1.056 27 V HN 1.602 nan 8.190 nan 0.000 0.436 28 A N 1.690 124.555 122.820 0.076 0.000 2.506 28 A HA 0.776 5.096 4.320 0.000 0.000 0.320 28 A C 0.977 178.612 177.584 0.085 0.000 1.424 28 A CA 0.083 52.162 52.037 0.070 0.000 1.044 28 A CB 0.263 19.299 19.000 0.061 0.000 1.140 28 A HN 1.960 nan 8.150 nan 0.000 0.538 29 A N 1.873 124.732 122.820 0.066 0.000 2.251 29 A HA 0.452 4.772 4.320 0.000 0.000 0.209 29 A C 1.666 179.272 177.584 0.037 0.000 1.187 29 A CA 0.866 52.940 52.037 0.061 0.000 0.823 29 A CB -0.567 18.462 19.000 0.048 0.000 0.846 29 A HN 2.332 nan 8.150 nan 0.000 0.486 30 G N -0.459 108.360 108.800 0.032 0.000 2.159 30 G HA2 -0.307 3.653 3.960 0.000 0.000 0.256 30 G HA3 -0.307 3.653 3.960 0.000 0.000 0.256 30 G C 0.851 175.761 174.900 0.016 0.000 0.977 30 G CA 0.544 45.656 45.100 0.020 0.000 0.652 30 G HN 0.463 nan 8.290 nan 0.000 0.531 31 I N -0.050 120.531 120.570 0.017 0.000 2.179 31 I HA -0.008 4.162 4.170 0.000 0.000 0.242 31 I C 1.671 177.796 176.117 0.013 0.000 1.088 31 I CA 1.279 62.587 61.300 0.013 0.000 1.357 31 I CB -0.190 37.818 38.000 0.012 0.000 1.051 31 I HN 0.115 nan 8.210 nan 0.000 0.409 32 K N 1.243 121.653 120.400 0.016 0.000 2.276 32 K HA 0.311 4.631 4.320 0.000 0.000 0.283 32 K C 1.042 177.650 176.600 0.015 0.000 1.044 32 K CA 0.057 56.353 56.287 0.016 0.000 0.944 32 K CB 1.395 33.907 32.500 0.020 0.000 1.012 32 K HN 0.087 nan 8.250 nan 0.000 0.472 33 A N 2.400 125.228 122.820 0.013 0.000 1.948 33 A HA -0.224 4.096 4.320 0.000 0.000 0.220 33 A C 2.130 179.722 177.584 0.012 0.000 1.177 33 A CA 2.280 54.324 52.037 0.011 0.000 0.636 33 A CB -0.690 18.316 19.000 0.010 0.000 0.815 33 A HN 0.847 nan 8.150 nan 0.000 0.449 34 S N -1.364 114.345 115.700 0.014 0.000 2.400 34 S HA 0.173 4.643 4.470 0.000 0.000 0.232 34 S C 1.706 176.316 174.600 0.017 0.000 1.025 34 S CA 1.506 59.715 58.200 0.015 0.000 0.993 34 S CB -0.986 62.224 63.200 0.018 0.000 0.808 34 S HN 2.100 nan 8.310 nan 0.000 0.478 35 G N 1.081 109.892 108.800 0.019 0.000 2.143 35 G HA2 -0.043 3.918 3.960 0.000 0.000 0.248 35 G HA3 -0.043 3.918 3.960 0.000 0.000 0.248 35 G C 0.242 175.157 174.900 0.025 0.000 0.991 35 G CA 0.215 45.328 45.100 0.021 0.000 0.689 35 G HN 1.283 nan 8.290 nan 0.000 0.522 36 A N -0.442 122.394 122.820 0.026 0.000 2.327 36 A HA 0.688 5.008 4.320 0.000 0.000 0.255 36 A C 1.050 178.655 177.584 0.035 0.000 1.099 36 A CA -0.156 51.900 52.037 0.031 0.000 0.801 36 A CB 0.297 19.318 19.000 0.035 0.000 1.062 36 A HN 0.998 nan 8.150 nan 0.000 0.496 37 L N 0.675 121.922 121.223 0.039 0.000 2.559 37 L HA 0.067 4.407 4.340 0.000 0.000 0.282 37 L C 0.349 177.245 176.870 0.042 0.000 1.232 37 L CA 0.644 55.510 54.840 0.042 0.000 0.885 37 L CB 0.168 42.257 42.059 0.050 0.000 1.131 37 L HN 0.993 nan 8.230 nan 0.000 0.498 38 D N 1.597 122.018 120.400 0.035 0.000 2.475 38 D HA 0.153 4.793 4.640 0.000 0.000 0.306 38 D C -0.460 175.853 176.300 0.022 0.000 1.304 38 D CA -0.265 53.752 54.000 0.028 0.000 0.862 38 D CB 0.204 41.020 40.800 0.026 0.000 1.306 38 D HN 0.190 nan 8.370 nan 0.000 0.494 39 L N 1.320 122.555 121.223 0.019 0.000 2.439 39 L HA 0.824 5.164 4.340 0.000 0.000 0.270 39 L C -1.583 175.288 176.870 0.002 0.000 0.972 39 L CA -0.656 54.190 54.840 0.010 0.000 0.836 39 L CB 1.826 43.892 42.059 0.011 0.000 1.255 39 L HN 0.172 nan 8.230 nan 0.000 0.404 40 A N 4.564 127.385 122.820 0.003 0.000 2.355 40 A HA 0.858 5.178 4.320 0.000 0.000 0.324 40 A C -1.753 175.831 177.584 -0.001 0.000 1.117 40 A CA -0.529 51.508 52.037 -0.000 0.000 0.785 40 A CB 1.546 20.549 19.000 0.006 0.000 1.254 40 A HN 0.723 nan 8.150 nan 0.000 0.453 41 L N 2.326 123.546 121.223 -0.006 0.000 2.385 41 L HA 0.740 5.081 4.340 0.000 0.000 0.273 41 L C -1.328 175.560 176.870 0.031 0.000 0.990 41 L CA -0.338 54.506 54.840 0.006 0.000 0.821 41 L CB 2.233 44.276 42.059 -0.028 0.000 1.279 41 L HN 0.439 nan 8.230 nan 0.000 0.412 42 V N 5.124 125.081 119.914 0.071 0.000 2.444 42 V HA 0.478 4.598 4.120 0.000 0.000 0.294 42 V C -0.972 175.254 176.094 0.220 0.000 1.022 42 V CA -0.477 61.894 62.300 0.118 0.000 0.850 42 V CB 1.427 33.293 31.823 0.071 0.000 0.992 42 V HN 0.616 nan 8.190 nan 0.000 0.426 43 F N 4.901 124.889 119.950 0.063 0.000 2.467 43 F HA 0.603 5.130 4.527 0.000 0.000 0.336 43 F C -0.177 175.665 175.800 0.070 0.000 1.123 43 F CA -0.900 57.109 58.000 0.015 0.000 0.964 43 F CB 1.612 40.527 39.000 -0.142 0.000 1.136 43 F HN 0.492 nan 8.300 nan 0.000 0.447 44 N N 4.565 122.894 118.700 -0.618 0.000 2.419 44 N HA 0.134 4.874 4.740 0.000 0.000 0.264 44 N C 0.265 175.079 175.510 -1.160 0.000 1.031 44 N CA 0.080 52.657 53.050 -0.787 0.000 0.951 44 N CB 0.904 39.202 38.487 -0.315 0.000 1.101 44 N HN 0.802 nan 8.380 nan 0.000 0.488 45 E N 2.042 121.681 120.200 -0.935 0.000 2.481 45 E HA 0.142 4.493 4.350 0.000 0.000 0.195 45 E C 0.927 177.324 176.600 -0.337 0.000 1.047 45 E CA 0.175 56.261 56.400 -0.524 0.000 0.867 45 E CB -0.004 29.556 29.700 -0.235 0.000 0.858 45 E HN 0.871 nan 8.360 nan 0.000 0.513 46 G N 1.868 110.291 108.800 -0.628 0.000 2.642 46 G HA2 -0.245 3.715 3.960 0.000 0.000 0.231 46 G HA3 -0.245 3.715 3.960 0.000 0.000 0.231 46 G C -1.753 172.854 174.900 -0.487 0.000 1.338 46 G CA -0.207 44.399 45.100 -0.824 0.000 0.883 46 G HN 0.087 nan 8.290 nan 0.000 0.570 47 P HA 0.129 nan 4.420 nan 0.000 0.223 47 P C 0.148 177.156 177.300 -0.486 0.000 1.151 47 P CA 1.317 64.233 63.100 -0.307 0.000 0.787 47 P CB 0.021 31.629 31.700 -0.153 0.000 0.788 48 D N -0.926 119.125 120.400 -0.582 0.000 2.268 48 D HA 0.248 4.889 4.640 0.000 0.000 0.249 48 D C -0.084 175.718 176.300 -0.830 0.000 1.008 48 D CA -0.332 53.373 54.000 -0.492 0.000 0.939 48 D CB 0.677 41.326 40.800 -0.252 0.000 1.170 48 D HN 0.040 nan 8.370 nan 0.000 0.468 49 Y N -0.586 119.669 120.300 -0.074 0.000 2.779 49 Y HA 0.394 4.944 4.550 0.000 0.000 0.251 49 Y C 0.517 176.399 175.900 -0.031 0.000 1.145 49 Y CA -0.694 57.367 58.100 -0.065 0.000 1.201 49 Y CB 0.222 38.646 38.460 -0.061 0.000 1.281 49 Y HN 0.360 nan 8.280 nan 0.000 0.563 50 A N 1.466 124.312 122.820 0.043 0.000 2.531 50 A HA 0.623 4.943 4.320 0.000 0.000 0.236 50 A C 0.405 178.013 177.584 0.040 0.000 1.062 50 A CA 0.771 52.826 52.037 0.030 0.000 0.760 50 A CB -0.112 18.881 19.000 -0.012 0.000 0.995 50 A HN 0.446 nan 8.150 nan 0.000 0.501 51 A N 0.658 123.498 122.820 0.034 0.000 2.594 51 A HA 0.868 5.188 4.320 0.000 0.000 0.295 51 A C -0.418 177.176 177.584 0.017 0.000 1.071 51 A CA 0.058 52.115 52.037 0.033 0.000 0.685 51 A CB 1.155 20.188 19.000 0.056 0.000 1.285 51 A HN 2.544 nan 8.150 nan 0.000 0.405 52 A N -0.170 122.652 122.820 0.002 0.000 2.539 52 A HA 0.979 5.299 4.320 0.000 0.000 0.296 52 A C -0.161 177.401 177.584 -0.037 0.000 1.073 52 A CA -0.142 51.891 52.037 -0.006 0.000 0.700 52 A CB 1.780 20.766 19.000 -0.023 0.000 1.296 52 A HN 2.396 nan 8.150 nan 0.000 0.405 53 G N -0.599 108.172 108.800 -0.048 0.000 2.696 53 G HA2 0.754 4.714 3.960 0.000 0.000 0.295 53 G HA3 0.754 4.714 3.960 0.000 0.000 0.295 53 G C -0.980 173.685 174.900 -0.392 0.000 1.398 53 G CA 0.091 45.037 45.100 -0.257 0.000 0.920 53 G HN 1.970 nan 8.290 nan 0.000 0.492 54 V N -1.495 117.986 119.914 -0.722 0.000 2.962 54 V HA 0.969 5.089 4.120 0.000 0.000 0.313 54 V C -1.131 174.438 176.094 -0.876 0.000 1.099 54 V CA -1.341 60.637 62.300 -0.536 0.000 0.971 54 V CB 1.577 33.283 31.823 -0.196 0.000 1.028 54 V HN 0.640 nan 8.190 nan 0.000 0.430 55 F N -0.607 119.348 119.950 0.008 0.000 2.643 55 F HA 0.668 5.195 4.527 0.000 0.000 0.314 55 F C 0.565 176.374 175.800 0.014 0.000 1.096 55 F CA -0.735 57.274 58.000 0.015 0.000 0.953 55 F CB 1.952 40.965 39.000 0.022 0.000 1.345 55 F HN 0.721 nan 8.300 nan 0.000 0.468 56 T N 0.742 115.428 114.554 0.220 0.000 2.933 56 T HA 0.071 4.422 4.350 0.000 0.000 0.306 56 T C 1.088 175.855 174.700 0.111 0.000 1.045 56 T CA 0.215 62.389 62.100 0.124 0.000 1.143 56 T CB 0.324 69.252 68.868 0.100 0.000 1.003 56 T HN 0.625 nan 8.240 nan 0.000 0.540 57 R N 3.080 123.625 120.500 0.074 0.000 2.313 57 R HA 0.090 4.430 4.340 0.000 0.000 0.199 57 R C 0.934 177.260 176.300 0.044 0.000 0.958 57 R CA -0.285 55.849 56.100 0.057 0.000 1.047 57 R CB -0.029 30.296 30.300 0.042 0.000 0.955 57 R HN 0.547 nan 8.270 nan 0.000 0.481 58 N N 2.174 120.902 118.700 0.045 0.000 2.357 58 N HA -0.123 4.617 4.740 0.000 0.000 0.257 58 N C 0.514 176.044 175.510 0.033 0.000 1.250 58 N CA 0.665 53.737 53.050 0.037 0.000 0.862 58 N CB 0.845 39.355 38.487 0.040 0.000 1.066 58 N HN 0.264 nan 8.380 nan 0.000 0.468 59 Q N 1.221 121.035 119.800 0.024 0.000 2.291 59 Q HA -0.009 4.332 4.340 0.000 0.000 0.205 59 Q C 0.020 176.031 176.000 0.019 0.000 0.970 59 Q CA 0.680 56.494 55.803 0.018 0.000 0.876 59 Q CB 0.357 29.103 28.738 0.013 0.000 0.935 59 Q HN 0.387 nan 8.270 nan 0.000 0.455 60 V N 2.488 122.416 119.914 0.024 0.000 2.353 60 V HA 0.132 4.252 4.120 0.000 0.000 0.264 60 V C -0.158 175.959 176.094 0.037 0.000 1.049 60 V CA -0.040 62.276 62.300 0.027 0.000 0.896 60 V CB 0.723 32.561 31.823 0.025 0.000 1.025 60 V HN 0.082 nan 8.190 nan 0.000 0.475 61 K N 3.752 124.176 120.400 0.040 0.000 2.274 61 K HA 0.736 5.056 4.320 0.000 0.000 0.262 61 K C 0.147 176.789 176.600 0.071 0.000 0.961 61 K CA -0.469 55.852 56.287 0.055 0.000 0.833 61 K CB 2.219 34.746 32.500 0.045 0.000 1.102 61 K HN 0.725 nan 8.250 nan 0.000 0.436 62 A N 2.065 124.934 122.820 0.082 0.000 2.520 62 A HA 0.236 4.557 4.320 0.000 0.000 0.235 62 A C 1.439 179.104 177.584 0.135 0.000 1.065 62 A CA 0.673 52.767 52.037 0.095 0.000 0.764 62 A CB 0.161 19.212 19.000 0.086 0.000 1.002 62 A HN 0.960 nan 8.150 nan 0.000 0.502 63 A N 3.159 126.075 122.820 0.161 0.000 1.896 63 A HA -0.167 4.154 4.320 0.000 0.000 0.220 63 A C 0.158 177.867 177.584 0.208 0.000 1.206 63 A CA 2.273 54.462 52.037 0.254 0.000 0.647 63 A CB -1.750 17.358 19.000 0.180 0.000 0.828 63 A HN 0.716 nan 8.150 nan 0.000 0.455 64 P HA -0.064 nan 4.420 nan 0.000 0.218 64 P C 1.594 179.016 177.300 0.205 0.000 1.149 64 P CA 1.394 64.581 63.100 0.145 0.000 0.817 64 P CB -0.247 31.510 31.700 0.095 0.000 0.785 65 V N 0.546 120.557 119.914 0.162 0.000 2.295 65 V HA -0.216 3.904 4.120 0.000 0.000 0.246 65 V C 2.824 178.895 176.094 -0.038 0.000 1.049 65 V CA 1.558 63.917 62.300 0.099 0.000 1.024 65 V CB -1.265 30.630 31.823 0.120 0.000 0.648 65 V HN 0.006 nan 8.190 nan 0.000 0.447 66 L N -0.782 120.502 121.223 0.102 0.000 2.042 66 L HA -0.235 4.105 4.340 0.000 0.000 0.210 66 L C 2.447 179.455 176.870 0.229 0.000 1.076 66 L CA 2.236 57.156 54.840 0.135 0.000 0.749 66 L CB -0.615 41.598 42.059 0.256 0.000 0.893 66 L HN 0.597 nan 8.230 nan 0.000 0.432 67 W N 1.114 122.528 121.300 0.190 0.000 2.379 67 W HA -0.196 4.464 4.660 0.000 0.000 0.307 67 W C 2.124 178.650 176.519 0.011 0.000 1.200 67 W CA 1.931 59.343 57.345 0.111 0.000 1.297 67 W CB -0.345 29.037 29.460 -0.130 0.000 1.140 67 W HN 0.096 nan 8.180 nan 0.000 0.507 68 T N 1.505 116.043 114.554 -0.026 0.000 2.867 68 T HA -0.221 4.129 4.350 0.000 0.000 0.268 68 T C 1.762 176.273 174.700 -0.315 0.000 1.057 68 T CA 1.677 63.705 62.100 -0.120 0.000 1.136 68 T CB -0.344 68.661 68.868 0.229 0.000 0.874 68 T HN 0.289 nan 8.240 nan 0.000 0.466 69 Q N 0.828 120.242 119.800 -0.644 0.000 2.061 69 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 69 Q C 2.598 178.404 176.000 -0.324 0.000 0.984 69 Q CA 1.418 56.790 55.803 -0.718 0.000 0.846 69 Q CB -0.189 28.134 28.738 -0.693 0.000 0.902 69 Q HN 0.623 nan 8.270 nan 0.000 0.421 70 Q N -0.210 119.414 119.800 -0.293 0.000 2.030 70 Q HA -0.180 4.161 4.340 0.000 0.000 0.204 70 Q C 2.263 178.073 176.000 -0.316 0.000 0.986 70 Q CA 1.765 57.410 55.803 -0.262 0.000 0.843 70 Q CB -0.217 28.367 28.738 -0.257 0.000 0.904 70 Q HN 0.208 nan 8.270 nan 0.000 0.420 71 V N 1.077 120.699 119.914 -0.485 0.000 2.282 71 V HA -0.258 3.862 4.120 0.000 0.000 0.249 71 V C 2.126 178.119 176.094 -0.169 0.000 1.057 71 V CA 1.369 63.431 62.300 -0.397 0.000 1.032 71 V CB -0.468 31.094 31.823 -0.436 0.000 0.645 71 V HN 0.427 nan 8.190 nan 0.000 0.447 72 L N 1.051 122.219 121.223 -0.093 0.000 2.456 72 L HA -0.101 4.240 4.340 0.000 0.000 0.224 72 L C 2.710 179.579 176.870 -0.002 0.000 1.148 72 L CA 2.346 57.196 54.840 0.016 0.000 0.825 72 L CB -1.680 40.481 42.059 0.171 0.000 0.937 72 L HN 0.704 nan 8.230 nan 0.000 0.450 73 T N -4.314 110.212 114.554 -0.047 0.000 2.977 73 T HA -0.151 4.200 4.350 0.000 0.000 0.271 73 T C 1.760 176.443 174.700 -0.029 0.000 1.105 73 T CA 1.441 63.519 62.100 -0.036 0.000 1.116 73 T CB -0.595 68.240 68.868 -0.055 0.000 0.878 73 T HN 0.452 nan 8.240 nan 0.000 0.509 74 T N -1.840 112.691 114.554 -0.037 0.000 3.023 74 T HA 0.336 4.686 4.350 0.000 0.000 0.266 74 T C 2.044 176.740 174.700 -0.006 0.000 1.093 74 T CA 0.773 62.858 62.100 -0.025 0.000 1.129 74 T CB -0.847 68.001 68.868 -0.034 0.000 0.899 74 T HN 1.013 nan 8.240 nan 0.000 0.491 75 G N 1.366 110.167 108.800 0.003 0.000 2.153 75 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 75 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 75 G C 0.037 174.953 174.900 0.027 0.000 0.994 75 G CA 0.271 45.380 45.100 0.014 0.000 0.698 75 G HN 0.887 nan 8.290 nan 0.000 0.521 76 R N -0.659 119.857 120.500 0.027 0.000 2.574 76 R HA 0.779 5.119 4.340 0.000 0.000 0.288 76 R C -1.175 175.154 176.300 0.047 0.000 1.004 76 R CA -0.874 55.255 56.100 0.048 0.000 0.895 76 R CB 1.048 31.366 30.300 0.030 0.000 1.191 76 R HN 0.176 nan 8.270 nan 0.000 0.444 77 L N 3.932 125.207 121.223 0.087 0.000 2.455 77 L HA 0.485 4.826 4.340 0.000 0.000 0.264 77 L C 0.647 177.590 176.870 0.121 0.000 0.968 77 L CA -0.644 54.249 54.840 0.088 0.000 0.827 77 L CB 2.480 44.598 42.059 0.099 0.000 1.317 77 L HN 0.722 nan 8.230 nan 0.000 0.407 78 R N 1.390 121.933 120.500 0.071 0.000 2.279 78 R HA 0.499 4.840 4.340 0.000 0.000 0.195 78 R C -0.036 176.339 176.300 0.124 0.000 0.905 78 R CA 0.574 56.715 56.100 0.068 0.000 1.044 78 R CB 0.999 31.282 30.300 -0.028 0.000 1.056 78 R HN 0.712 nan 8.270 nan 0.000 0.535 79 A N -0.059 122.853 122.820 0.154 0.000 2.610 79 A HA 0.573 4.894 4.320 0.000 0.000 0.291 79 A C -1.632 176.039 177.584 0.145 0.000 1.086 79 A CA -0.565 51.584 52.037 0.188 0.000 0.677 79 A CB 2.035 21.174 19.000 0.231 0.000 1.278 79 A HN -0.046 nan 8.150 nan 0.000 0.414 80 V N 1.286 121.277 119.914 0.128 0.000 2.577 80 V HA 0.566 4.686 4.120 0.000 0.000 0.303 80 V C -0.919 175.221 176.094 0.077 0.000 1.042 80 V CA -0.279 62.083 62.300 0.103 0.000 0.872 80 V CB 1.460 33.332 31.823 0.082 0.000 0.998 80 V HN 0.825 nan 8.190 nan 0.000 0.423 81 I N 5.903 126.513 120.570 0.067 0.000 2.404 81 I HA 0.734 4.904 4.170 0.000 0.000 0.293 81 I C -1.223 174.913 176.117 0.032 0.000 0.992 81 I CA -0.221 61.099 61.300 0.034 0.000 1.149 81 I CB 1.421 39.426 38.000 0.008 0.000 1.315 81 I HN 0.519 nan 8.210 nan 0.000 0.446 82 L N 8.053 129.289 121.223 0.020 0.000 2.438 82 L HA 0.555 4.895 4.340 0.000 0.000 0.270 82 L C -0.705 176.173 176.870 0.013 0.000 0.972 82 L CA -0.547 54.306 54.840 0.022 0.000 0.831 82 L CB 1.747 43.819 42.059 0.022 0.000 1.273 82 L HN 0.650 nan 8.230 nan 0.000 0.405 83 N N 0.840 119.547 118.700 0.012 0.000 2.319 83 N HA 0.660 5.400 4.740 0.000 0.000 0.305 83 N C -0.806 174.712 175.510 0.014 0.000 1.103 83 N CA -0.554 52.501 53.050 0.010 0.000 0.815 83 N CB 2.233 40.721 38.487 0.003 0.000 1.288 83 N HN 0.580 nan 8.380 nan 0.000 0.493 84 S N -0.763 114.946 115.700 0.015 0.000 2.768 84 S HA 0.715 5.186 4.470 0.000 0.000 0.300 84 S C 1.035 175.644 174.600 0.015 0.000 1.122 84 S CA -0.050 58.159 58.200 0.016 0.000 0.995 84 S CB 0.797 64.007 63.200 0.017 0.000 1.195 84 S HN 1.291 nan 8.310 nan 0.000 0.547 85 G N -1.187 107.622 108.800 0.015 0.000 2.148 85 G HA2 0.308 4.268 3.960 0.000 0.000 0.254 85 G HA3 0.308 4.268 3.960 0.000 0.000 0.254 85 G C 0.489 175.397 174.900 0.012 0.000 0.981 85 G CA 0.003 45.111 45.100 0.014 0.000 0.670 85 G HN 2.022 nan 8.290 nan 0.000 0.528 86 G N -2.430 106.378 108.800 0.013 0.000 2.219 86 G HA2 0.635 4.596 3.960 0.000 0.000 0.304 86 G HA3 0.635 4.596 3.960 0.000 0.000 0.304 86 G C 0.312 175.222 174.900 0.016 0.000 1.712 86 G CA 1.021 46.128 45.100 0.013 0.000 0.905 86 G HN 1.540 nan 8.290 nan 0.000 0.706 87 A N 2.185 125.017 122.820 0.020 0.000 2.119 87 A HA 0.254 4.575 4.320 0.000 0.000 0.216 87 A C 1.618 179.219 177.584 0.029 0.000 1.152 87 A CA 1.320 53.373 52.037 0.027 0.000 0.708 87 A CB -0.385 18.634 19.000 0.030 0.000 0.805 87 A HN 2.075 nan 8.150 nan 0.000 0.460 88 N N -1.648 117.065 118.700 0.022 0.000 2.716 88 N HA -0.180 4.560 4.740 0.000 0.000 0.250 88 N C -0.269 175.265 175.510 0.040 0.000 1.033 88 N CA 0.863 53.927 53.050 0.023 0.000 0.727 88 N CB -1.505 36.987 38.487 0.009 0.000 0.950 88 N HN 0.779 nan 8.380 nan 0.000 0.541 89 A N -0.185 122.659 122.820 0.040 0.000 2.337 89 A HA 0.637 4.958 4.320 0.000 0.000 0.329 89 A C 1.187 178.797 177.584 0.042 0.000 1.146 89 A CA 0.126 52.192 52.037 0.048 0.000 0.800 89 A CB 0.983 20.010 19.000 0.044 0.000 1.220 89 A HN 1.041 nan 8.150 nan 0.000 0.472 90 C N 1.261 120.589 119.300 0.046 0.000 4.167 90 C HA -0.129 4.331 4.460 0.000 0.000 0.302 90 C C 1.410 176.421 174.990 0.036 0.000 1.384 90 C CA 1.248 60.288 59.018 0.037 0.000 2.041 90 C CB -3.206 24.551 27.740 0.028 0.000 1.303 90 C HN 1.201 nan 8.230 nan 0.000 0.718 91 T N -2.567 112.015 114.554 0.046 0.000 3.084 91 T HA 0.498 4.848 4.350 0.000 0.000 0.270 91 T C 1.022 175.752 174.700 0.050 0.000 1.008 91 T CA 0.978 63.103 62.100 0.043 0.000 0.900 91 T CB 0.714 69.606 68.868 0.041 0.000 1.084 91 T HN 2.380 nan 8.240 nan 0.000 0.538 92 G N 2.459 111.292 108.800 0.054 0.000 2.741 92 G HA2 -0.139 3.821 3.960 0.000 0.000 0.222 92 G HA3 -0.139 3.821 3.960 0.000 0.000 0.222 92 G C -1.961 172.983 174.900 0.075 0.000 1.364 92 G CA -0.374 44.754 45.100 0.047 0.000 0.866 92 G HN 0.177 nan 8.290 nan 0.000 0.555 93 P HA -0.049 nan 4.420 nan 0.000 0.216 93 P C 2.186 179.554 177.300 0.113 0.000 1.150 93 P CA 3.160 66.305 63.100 0.075 0.000 0.843 93 P CB -0.184 31.535 31.700 0.031 0.000 0.787 94 A N -0.419 122.444 122.820 0.072 0.000 1.929 94 A HA 0.006 4.326 4.320 0.000 0.000 0.216 94 A C 2.479 180.098 177.584 0.058 0.000 1.176 94 A CA 1.794 53.864 52.037 0.055 0.000 0.628 94 A CB -1.725 17.294 19.000 0.032 0.000 0.816 94 A HN 0.278 nan 8.150 nan 0.000 0.444 95 G N -1.318 107.524 108.800 0.071 0.000 2.418 95 G HA2 -0.210 3.751 3.960 0.000 0.000 0.217 95 G HA3 -0.210 3.751 3.960 0.000 0.000 0.217 95 G C 1.442 176.384 174.900 0.070 0.000 1.158 95 G CA 1.086 46.221 45.100 0.058 0.000 0.771 95 G HN 0.461 nan 8.290 nan 0.000 0.545 96 F N 2.341 122.291 119.950 0.000 0.000 2.171 96 F HA 0.084 4.612 4.527 0.000 0.000 0.300 96 F C 2.789 178.578 175.800 -0.018 0.000 1.090 96 F CA 1.202 59.207 58.000 0.009 0.000 1.293 96 F CB -0.136 38.884 39.000 0.033 0.000 1.013 96 F HN 0.222 nan 8.300 nan 0.000 0.486 97 A N -0.091 122.790 122.820 0.101 0.000 1.940 97 A HA -0.215 4.105 4.320 0.000 0.000 0.219 97 A C 1.948 179.475 177.584 -0.096 0.000 1.176 97 A CA 2.065 54.103 52.037 0.001 0.000 0.631 97 A CB -0.943 18.079 19.000 0.037 0.000 0.814 97 A HN 0.419 nan 8.150 nan 0.000 0.446 98 D N -0.707 119.636 120.400 -0.096 0.000 2.144 98 D HA -0.077 4.563 4.640 0.000 0.000 0.200 98 D C 2.011 178.179 176.300 -0.219 0.000 0.978 98 D CA 1.727 55.656 54.000 -0.119 0.000 0.833 98 D CB -0.612 40.144 40.800 -0.073 0.000 0.961 98 D HN 0.396 nan 8.370 nan 0.000 0.470 99 T N -0.127 114.235 114.554 -0.320 0.000 2.674 99 T HA -0.189 4.161 4.350 0.000 0.000 0.265 99 T C 1.779 176.012 174.700 -0.778 0.000 1.039 99 T CA 1.104 62.905 62.100 -0.498 0.000 1.150 99 T CB -0.365 68.165 68.868 -0.565 0.000 0.864 99 T HN 0.321 nan 8.240 nan 0.000 0.427 100 H N 1.341 119.833 119.070 -0.963 0.000 2.319 100 H HA -0.045 4.511 4.556 0.000 0.000 0.299 100 H C 2.385 177.374 175.328 -0.565 0.000 1.092 100 H CA 1.757 57.202 56.048 -1.005 0.000 1.302 100 H CB -0.358 28.996 29.762 -0.680 0.000 1.373 100 H HN 0.346 nan 8.280 nan 0.000 0.497 101 A N 0.071 122.723 122.820 -0.280 0.000 1.940 101 A HA -0.164 4.156 4.320 0.000 0.000 0.219 101 A C 2.645 180.080 177.584 -0.249 0.000 1.176 101 A CA 2.121 54.041 52.037 -0.195 0.000 0.631 101 A CB -0.956 17.985 19.000 -0.097 0.000 0.814 101 A HN 0.554 nan 8.150 nan 0.000 0.446 102 T N 0.186 114.567 114.554 -0.288 0.000 2.737 102 T HA 0.023 4.373 4.350 0.000 0.000 0.265 102 T C 2.267 176.817 174.700 -0.249 0.000 1.038 102 T CA 1.531 63.493 62.100 -0.229 0.000 1.144 102 T CB -0.470 68.274 68.868 -0.206 0.000 0.866 102 T HN 0.601 nan 8.240 nan 0.000 0.434 103 A N 1.353 123.937 122.820 -0.393 0.000 1.902 103 A HA -0.148 4.172 4.320 0.000 0.000 0.217 103 A C 2.212 179.651 177.584 -0.240 0.000 1.181 103 A CA 1.972 53.829 52.037 -0.299 0.000 0.623 103 A CB -0.653 18.087 19.000 -0.432 0.000 0.818 103 A HN 0.625 nan 8.150 nan 0.000 0.443 104 E N -0.108 119.865 120.200 -0.379 0.000 2.038 104 E HA -0.150 4.200 4.350 0.000 0.000 0.195 104 E C 2.186 178.707 176.600 -0.132 0.000 1.000 104 E CA 1.187 57.434 56.400 -0.255 0.000 0.803 104 E CB -0.302 29.219 29.700 -0.298 0.000 0.750 104 E HN 0.525 nan 8.360 nan 0.000 0.448 105 A N 0.572 123.313 122.820 -0.131 0.000 1.865 105 A HA -0.195 4.125 4.320 0.000 0.000 0.217 105 A C 2.464 180.012 177.584 -0.059 0.000 1.191 105 A CA 1.854 53.844 52.037 -0.079 0.000 0.623 105 A CB -1.000 17.954 19.000 -0.077 0.000 0.826 105 A HN 0.245 nan 8.150 nan 0.000 0.444 106 V N -0.120 119.753 119.914 -0.068 0.000 2.282 106 V HA -0.308 3.812 4.120 0.000 0.000 0.249 106 V C 3.074 179.147 176.094 -0.034 0.000 1.057 106 V CA 2.234 64.504 62.300 -0.049 0.000 1.032 106 V CB -1.353 30.448 31.823 -0.037 0.000 0.645 106 V HN 0.655 nan 8.190 nan 0.000 0.447 107 A N -0.222 122.582 122.820 -0.025 0.000 1.902 107 A HA -0.119 4.202 4.320 0.000 0.000 0.217 107 A C 2.426 180.013 177.584 0.005 0.000 1.181 107 A CA 2.165 54.203 52.037 0.001 0.000 0.623 107 A CB -0.798 18.206 19.000 0.007 0.000 0.818 107 A HN 0.597 nan 8.150 nan 0.000 0.443 108 A N -0.092 122.724 122.820 -0.007 0.000 1.877 108 A HA 0.136 4.456 4.320 0.000 0.000 0.216 108 A C 2.518 180.114 177.584 0.019 0.000 1.186 108 A CA 2.201 54.242 52.037 0.006 0.000 0.620 108 A CB -1.066 17.932 19.000 -0.004 0.000 0.822 108 A HN 1.096 nan 8.150 nan 0.000 0.443 109 A N -0.463 122.361 122.820 0.007 0.000 1.933 109 A HA 0.005 4.325 4.320 0.000 0.000 0.218 109 A C 2.161 179.770 177.584 0.041 0.000 1.175 109 A CA 1.428 53.479 52.037 0.022 0.000 0.628 109 A CB -0.541 18.458 19.000 -0.001 0.000 0.814 109 A HN 0.478 nan 8.150 nan 0.000 0.444 110 L N -0.589 120.630 121.223 -0.007 0.000 2.056 110 L HA -0.133 4.207 4.340 0.000 0.000 0.207 110 L C 2.814 179.760 176.870 0.128 0.000 1.078 110 L CA 1.379 56.211 54.840 -0.015 0.000 0.749 110 L CB -0.476 41.536 42.059 -0.078 0.000 0.901 110 L HN 0.314 nan 8.230 nan 0.000 0.433 111 S N -0.144 115.611 115.700 0.091 0.000 2.382 111 S HA -0.204 4.266 4.470 0.000 0.000 0.228 111 S C 1.445 176.104 174.600 0.099 0.000 1.027 111 S CA 1.637 59.892 58.200 0.093 0.000 0.991 111 S CB -0.307 62.928 63.200 0.058 0.000 0.823 111 S HN 0.448 nan 8.310 nan 0.000 0.469 112 D N -0.180 120.278 120.400 0.097 0.000 2.183 112 D HA -0.055 4.585 4.640 0.000 0.000 0.203 112 D C 1.329 177.706 176.300 0.128 0.000 0.969 112 D CA 0.560 54.613 54.000 0.089 0.000 0.842 112 D CB -0.122 40.720 40.800 0.070 0.000 0.957 112 D HN 0.537 nan 8.370 nan 0.000 0.484 113 W N 0.418 121.702 121.300 -0.027 0.000 2.363 113 W HA -0.010 4.651 4.660 0.001 0.000 0.296 113 W C 1.442 177.949 176.519 -0.020 0.000 1.212 113 W CA 1.938 59.264 57.345 -0.033 0.000 1.260 113 W CB 0.271 29.670 29.460 -0.101 0.000 1.131 113 W HN 0.066 nan 8.180 nan 0.000 0.530 114 G N -1.847 107.063 108.800 0.183 0.000 2.870 114 G HA2 -0.093 3.868 3.960 0.000 0.000 0.216 114 G HA3 -0.093 3.868 3.960 0.000 0.000 0.216 114 G C -0.268 174.739 174.900 0.178 0.000 0.973 114 G CA -0.056 45.062 45.100 0.030 0.000 0.807 114 G HN 0.054 nan 8.290 nan 0.000 0.573 115 T N 1.518 116.269 114.554 0.329 0.000 2.833 115 T HA 0.513 4.863 4.350 0.000 0.000 0.297 115 T C -0.482 174.328 174.700 0.183 0.000 1.015 115 T CA -0.431 61.847 62.100 0.297 0.000 0.963 115 T CB 2.195 71.350 68.868 0.478 0.000 0.955 115 T HN 0.219 nan 8.240 nan 0.000 0.449 116 E N 2.717 122.988 120.200 0.117 0.000 2.415 116 E HA 0.272 4.623 4.350 0.000 0.000 0.260 116 E C -0.467 176.164 176.600 0.053 0.000 1.016 116 E CA 0.491 56.934 56.400 0.072 0.000 0.924 116 E CB 0.283 30.011 29.700 0.047 0.000 0.961 116 E HN 0.561 nan 8.360 nan 0.000 0.459 117 T N 2.799 117.383 114.554 0.049 0.000 2.933 117 T HA 0.680 5.031 4.350 0.000 0.000 0.305 117 T C -0.226 174.492 174.700 0.031 0.000 1.092 117 T CA -0.515 61.606 62.100 0.035 0.000 1.008 117 T CB 1.744 70.649 68.868 0.062 0.000 1.102 117 T HN 0.473 nan 8.240 nan 0.000 0.469 118 G N 0.047 108.864 108.800 0.028 0.000 2.441 118 G HA2 0.593 4.553 3.960 0.000 0.000 0.334 118 G HA3 0.593 4.553 3.960 0.000 0.000 0.334 118 G C 1.022 175.962 174.900 0.066 0.000 1.161 118 G CA -0.316 44.810 45.100 0.043 0.000 0.935 118 G HN 0.858 nan 8.290 nan 0.000 0.488 119 A N 1.118 123.985 122.820 0.078 0.000 1.948 119 A HA -0.122 4.198 4.320 0.000 0.000 0.220 119 A C 2.124 179.894 177.584 0.309 0.000 1.177 119 A CA 1.257 53.366 52.037 0.120 0.000 0.636 119 A CB -0.324 18.675 19.000 -0.002 0.000 0.815 119 A HN 0.571 nan 8.150 nan 0.000 0.449 120 I N 0.155 120.859 120.570 0.223 0.000 2.916 120 I HA -0.106 4.064 4.170 0.000 0.000 0.267 120 I C 1.171 177.311 176.117 0.038 0.000 1.263 120 I CA 1.249 62.608 61.300 0.099 0.000 1.471 120 I CB -0.785 37.232 38.000 0.028 0.000 1.089 120 I HN 0.465 nan 8.210 nan 0.000 0.468 121 E N -0.323 119.921 120.200 0.074 0.000 2.465 121 E HA 0.093 4.443 4.350 0.000 0.000 0.191 121 E C -0.084 176.573 176.600 0.096 0.000 1.053 121 E CA -0.038 56.390 56.400 0.046 0.000 0.869 121 E CB 0.592 30.296 29.700 0.006 0.000 0.977 121 E HN 0.125 nan 8.360 nan 0.000 0.483 122 V N 1.744 121.761 119.914 0.172 0.000 2.349 122 V HA 0.391 4.511 4.120 0.000 0.000 0.284 122 V C 0.001 176.285 176.094 0.318 0.000 1.014 122 V CA -0.838 61.583 62.300 0.202 0.000 0.826 122 V CB 1.184 33.101 31.823 0.158 0.000 1.009 122 V HN 0.133 nan 8.190 nan 0.000 0.431 123 A N 4.985 127.941 122.820 0.228 0.000 2.371 123 A HA 0.747 5.068 4.320 0.000 0.000 0.257 123 A C -0.323 177.418 177.584 0.261 0.000 1.089 123 A CA -0.203 51.990 52.037 0.260 0.000 0.794 123 A CB 0.786 19.893 19.000 0.180 0.000 1.029 123 A HN 0.723 nan 8.150 nan 0.000 0.488 124 V N 0.996 121.098 119.914 0.313 0.000 2.638 124 V HA 0.442 4.562 4.120 0.000 0.000 0.306 124 V C -0.436 175.756 176.094 0.163 0.000 1.052 124 V CA -0.522 61.882 62.300 0.173 0.000 0.885 124 V CB 1.308 33.163 31.823 0.053 0.000 0.999 124 V HN 1.070 nan 8.190 nan 0.000 0.424 125 C N 2.652 122.013 119.300 0.101 0.000 2.707 125 C HA 0.892 5.352 4.460 0.000 0.000 0.313 125 C C 0.254 175.278 174.990 0.056 0.000 1.209 125 C CA -0.471 58.604 59.018 0.094 0.000 1.635 125 C CB 2.009 29.798 27.740 0.082 0.000 2.206 125 C HN 0.892 nan 8.230 nan 0.000 0.485 126 S N 0.277 116.010 115.700 0.056 0.000 2.564 126 S HA 0.847 5.317 4.470 0.000 0.000 0.274 126 S C -0.799 173.823 174.600 0.037 0.000 1.124 126 S CA -0.451 57.770 58.200 0.036 0.000 0.869 126 S CB 2.087 65.305 63.200 0.029 0.000 1.105 126 S HN 0.895 nan 8.310 nan 0.000 0.472 127 T N 0.438 115.008 114.554 0.027 0.000 2.956 127 T HA 0.781 5.131 4.350 0.000 0.000 0.312 127 T C -0.206 174.506 174.700 0.020 0.000 1.151 127 T CA 0.568 62.683 62.100 0.025 0.000 1.024 127 T CB 1.096 69.977 68.868 0.021 0.000 1.140 127 T HN 1.353 nan 8.240 nan 0.000 0.473 128 G N 2.406 111.217 108.800 0.020 0.000 2.334 128 G HA2 0.176 4.136 3.960 0.000 0.000 0.249 128 G HA3 0.176 4.136 3.960 0.000 0.000 0.249 128 G C -1.498 173.413 174.900 0.018 0.000 1.327 128 G CA -0.782 44.328 45.100 0.017 0.000 0.979 128 G HN 0.868 nan 8.290 nan 0.000 0.471 129 L N 0.881 122.114 121.223 0.016 0.000 2.485 129 L HA 0.333 4.673 4.340 0.000 0.000 0.275 129 L C 0.495 177.376 176.870 0.018 0.000 1.207 129 L CA 0.035 54.885 54.840 0.016 0.000 0.855 129 L CB 0.461 42.528 42.059 0.013 0.000 1.114 129 L HN 0.342 nan 8.230 nan 0.000 0.485 130 I N 1.970 122.551 120.570 0.019 0.000 2.428 130 I HA 0.268 4.438 4.170 0.000 0.000 0.289 130 I C 1.076 177.204 176.117 0.019 0.000 1.019 130 I CA 0.545 61.858 61.300 0.021 0.000 1.351 130 I CB 1.277 39.291 38.000 0.022 0.000 1.412 130 I HN 0.902 nan 8.210 nan 0.000 0.513 131 G N 3.737 112.550 108.800 0.021 0.000 2.213 131 G HA2 -0.184 3.776 3.960 0.000 0.000 0.226 131 G HA3 -0.184 3.776 3.960 0.000 0.000 0.226 131 G C -0.170 174.740 174.900 0.017 0.000 0.992 131 G CA -0.563 44.548 45.100 0.019 0.000 0.632 131 G HN 0.552 nan 8.290 nan 0.000 0.511 132 D N 0.842 121.252 120.400 0.016 0.000 2.163 132 D HA 0.536 5.176 4.640 0.000 0.000 0.248 132 D C 0.658 176.966 176.300 0.012 0.000 1.035 132 D CA -0.495 53.512 54.000 0.013 0.000 0.872 132 D CB 0.902 41.708 40.800 0.011 0.000 1.183 132 D HN 0.084 nan 8.370 nan 0.000 0.445 133 R N 1.143 121.648 120.500 0.010 0.000 2.539 133 R HA 0.311 4.652 4.340 0.000 0.000 0.275 133 R C 0.141 176.442 176.300 0.002 0.000 1.077 133 R CA -0.498 55.606 56.100 0.007 0.000 1.097 133 R CB 0.488 30.791 30.300 0.006 0.000 1.018 133 R HN 0.377 nan 8.270 nan 0.000 0.483 134 L N 3.846 125.067 121.223 -0.004 0.000 2.461 134 L HA 0.161 4.501 4.340 0.000 0.000 0.272 134 L C -1.495 175.369 176.870 -0.009 0.000 1.197 134 L CA -1.539 53.296 54.840 -0.008 0.000 0.836 134 L CB 0.127 42.175 42.059 -0.019 0.000 1.105 134 L HN 0.317 nan 8.230 nan 0.000 0.477 135 P HA 0.150 nan 4.420 nan 0.000 0.266 135 P C 0.393 177.687 177.300 -0.011 0.000 1.586 135 P CA -0.434 62.663 63.100 -0.006 0.000 1.088 135 P CB 0.914 32.613 31.700 -0.002 0.000 1.584 136 M N 0.892 120.484 119.600 -0.015 0.000 2.117 136 M HA -0.108 4.372 4.480 0.000 0.000 0.262 136 M C 1.026 177.316 176.300 -0.018 0.000 1.065 136 M CA 1.609 56.896 55.300 -0.022 0.000 1.114 136 M CB -1.160 31.424 32.600 -0.026 0.000 1.361 136 M HN 0.195 nan 8.290 nan 0.000 0.408 137 D N 0.626 121.018 120.400 -0.013 0.000 2.106 137 D HA -0.167 4.473 4.640 0.000 0.000 0.191 137 D C 2.063 178.358 176.300 -0.008 0.000 0.997 137 D CA 1.299 55.293 54.000 -0.011 0.000 0.834 137 D CB -0.244 40.551 40.800 -0.009 0.000 0.956 137 D HN 0.372 nan 8.370 nan 0.000 0.448 138 K N 0.336 120.733 120.400 -0.005 0.000 2.032 138 K HA -0.107 4.214 4.320 0.000 0.000 0.209 138 K C 2.376 178.978 176.600 0.003 0.000 1.048 138 K CA 0.439 56.726 56.287 0.001 0.000 0.927 138 K CB -0.461 32.041 32.500 0.003 0.000 0.712 138 K HN 0.143 nan 8.250 nan 0.000 0.441 139 L N 1.394 122.615 121.223 -0.004 0.000 2.012 139 L HA -0.211 4.130 4.340 0.000 0.000 0.210 139 L C 2.199 179.064 176.870 -0.009 0.000 1.073 139 L CA 1.296 56.132 54.840 -0.008 0.000 0.748 139 L CB -0.126 41.920 42.059 -0.022 0.000 0.891 139 L HN 0.181 nan 8.230 nan 0.000 0.431 140 L N -0.781 120.433 121.223 -0.015 0.000 2.156 140 L HA -0.111 4.229 4.340 0.000 0.000 0.208 140 L C 2.769 179.637 176.870 -0.003 0.000 1.095 140 L CA 0.820 55.649 54.840 -0.018 0.000 0.770 140 L CB -0.722 41.321 42.059 -0.026 0.000 0.914 140 L HN 0.318 nan 8.230 nan 0.000 0.439 141 A N 0.405 123.227 122.820 0.003 0.000 1.933 141 A HA -0.100 4.220 4.320 0.000 0.000 0.218 141 A C 2.377 179.988 177.584 0.045 0.000 1.175 141 A CA 1.636 53.680 52.037 0.012 0.000 0.628 141 A CB -1.044 17.956 19.000 0.001 0.000 0.814 141 A HN 0.428 nan 8.150 nan 0.000 0.444 142 G N -0.700 108.131 108.800 0.051 0.000 2.422 142 G HA2 -0.042 3.919 3.960 0.000 0.000 0.218 142 G HA3 -0.042 3.919 3.960 0.000 0.000 0.218 142 G C 1.460 176.404 174.900 0.072 0.000 1.140 142 G CA 1.064 46.217 45.100 0.088 0.000 0.775 142 G HN 0.292 nan 8.290 nan 0.000 0.545 143 V N 1.552 121.485 119.914 0.031 0.000 2.343 143 V HA -0.163 3.957 4.120 0.000 0.000 0.247 143 V C 3.311 179.421 176.094 0.028 0.000 1.051 143 V CA 2.023 64.328 62.300 0.009 0.000 1.036 143 V CB -0.773 31.041 31.823 -0.016 0.000 0.654 143 V HN 0.467 nan 8.190 nan 0.000 0.451 144 A N -1.168 121.681 122.820 0.049 0.000 1.902 144 A HA -0.285 4.035 4.320 0.000 0.000 0.217 144 A C 2.202 179.870 177.584 0.141 0.000 1.181 144 A CA 2.112 54.189 52.037 0.066 0.000 0.623 144 A CB -0.895 18.130 19.000 0.041 0.000 0.818 144 A HN 0.739 nan 8.150 nan 0.000 0.443 145 H N -1.270 117.820 119.070 0.033 0.000 2.276 145 H HA -0.090 4.466 4.556 0.000 0.000 0.301 145 H C 2.170 177.547 175.328 0.082 0.000 1.073 145 H CA 1.567 57.656 56.048 0.067 0.000 1.311 145 H CB -0.023 29.765 29.762 0.044 0.000 1.379 145 H HN 0.223 nan 8.280 nan 0.000 0.494 146 V N 0.609 120.514 119.914 -0.016 0.000 2.392 146 V HA -0.208 3.912 4.120 0.000 0.000 0.249 146 V C 2.478 178.525 176.094 -0.079 0.000 1.059 146 V CA 1.623 63.858 62.300 -0.109 0.000 1.051 146 V CB -0.335 31.442 31.823 -0.075 0.000 0.658 146 V HN 0.327 nan 8.190 nan 0.000 0.455 147 V N -0.264 119.620 119.914 -0.050 0.000 2.515 147 V HA -0.246 3.874 4.120 0.000 0.000 0.250 147 V C 2.386 178.454 176.094 -0.044 0.000 1.058 147 V CA 2.295 64.513 62.300 -0.136 0.000 1.064 147 V CB -0.892 30.855 31.823 -0.127 0.000 0.675 147 V HN 0.758 nan 8.190 nan 0.000 0.461 148 H N -0.224 118.861 119.070 0.024 0.000 2.524 148 H HA -0.028 4.528 4.556 0.000 0.000 0.282 148 H C 1.954 177.344 175.328 0.104 0.000 1.016 148 H CA 1.003 57.128 56.048 0.128 0.000 1.270 148 H CB 0.534 30.387 29.762 0.152 0.000 1.394 148 H HN 0.463 nan 8.280 nan 0.000 0.568 149 E N 0.733 120.918 120.200 -0.024 0.000 2.415 149 E HA 0.004 4.354 4.350 0.000 0.000 0.197 149 E C 0.979 177.594 176.600 0.026 0.000 1.007 149 E CA -0.034 56.332 56.400 -0.057 0.000 0.890 149 E CB 0.215 29.842 29.700 -0.122 0.000 0.891 149 E HN 0.584 nan 8.360 nan 0.000 0.496 150 M N 1.209 120.795 119.600 -0.023 0.000 2.252 150 M HA 0.169 4.649 4.480 0.000 0.000 0.348 150 M C -0.180 176.195 176.300 0.125 0.000 1.334 150 M CA 0.374 55.668 55.300 -0.011 0.000 1.071 150 M CB -0.195 32.311 32.600 -0.155 0.000 1.763 150 M HN -0.053 nan 8.290 nan 0.000 0.452 151 H N 0.634 119.715 119.070 0.018 0.000 2.985 151 H HA 0.659 5.215 4.556 0.000 0.000 0.360 151 H C 0.391 175.770 175.328 0.085 0.000 1.221 151 H CA -0.872 55.214 56.048 0.064 0.000 1.121 151 H CB 1.203 30.995 29.762 0.050 0.000 1.854 151 H HN 0.700 nan 8.280 nan 0.000 0.551 152 G N 0.158 109.035 108.800 0.127 0.000 2.920 152 G HA2 0.225 4.185 3.960 0.000 0.000 0.208 152 G HA3 0.225 4.185 3.960 0.000 0.000 0.208 152 G C 0.640 175.572 174.900 0.053 0.000 1.159 152 G CA 0.018 45.164 45.100 0.077 0.000 0.784 152 G HN 0.878 nan 8.290 nan 0.000 0.535 153 G N -0.267 108.592 108.800 0.098 0.000 2.594 153 G HA2 0.305 4.266 3.960 0.000 0.000 0.243 153 G HA3 0.305 4.266 3.960 0.000 0.000 0.243 153 G C 1.073 175.970 174.900 -0.005 0.000 1.229 153 G CA -0.674 44.513 45.100 0.146 0.000 0.843 153 G HN 0.147 nan 8.290 nan 0.000 0.578 154 L N 1.184 122.439 121.223 0.054 0.000 2.079 154 L HA -0.144 4.197 4.340 0.000 0.000 0.210 154 L C 3.024 179.905 176.870 0.018 0.000 1.081 154 L CA 0.519 55.377 54.840 0.031 0.000 0.752 154 L CB -0.541 41.550 42.059 0.052 0.000 0.896 154 L HN 0.380 nan 8.230 nan 0.000 0.433 155 V N 0.361 120.321 119.914 0.076 0.000 2.392 155 V HA -0.251 3.870 4.120 0.000 0.000 0.249 155 V C 2.627 178.732 176.094 0.019 0.000 1.059 155 V CA 1.983 64.343 62.300 0.099 0.000 1.051 155 V CB -1.296 30.640 31.823 0.189 0.000 0.658 155 V HN 0.597 nan 8.190 nan 0.000 0.455 156 G N 0.180 108.827 108.800 -0.255 0.000 2.459 156 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 156 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 156 G C 1.656 176.465 174.900 -0.151 0.000 1.183 156 G CA 0.953 45.811 45.100 -0.403 0.000 0.776 156 G HN 0.579 nan 8.290 nan 0.000 0.552 157 G N 0.518 109.249 108.800 -0.114 0.000 2.440 157 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 157 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 157 G C 1.512 176.411 174.900 -0.002 0.000 1.154 157 G CA 1.477 46.548 45.100 -0.048 0.000 0.767 157 G HN 0.470 nan 8.290 nan 0.000 0.552 158 D N 0.321 120.738 120.400 0.029 0.000 2.117 158 D HA -0.060 4.581 4.640 0.000 0.000 0.198 158 D C 2.445 178.867 176.300 0.204 0.000 0.982 158 D CA 1.172 55.239 54.000 0.112 0.000 0.828 158 D CB -0.156 40.715 40.800 0.118 0.000 0.967 158 D HN 0.475 nan 8.370 nan 0.000 0.464 159 E N -0.121 120.142 120.200 0.104 0.000 2.110 159 E HA -0.153 4.197 4.350 0.000 0.000 0.193 159 E C 2.113 178.767 176.600 0.090 0.000 0.988 159 E CA 0.950 57.400 56.400 0.084 0.000 0.804 159 E CB -0.152 29.566 29.700 0.031 0.000 0.745 159 E HN 0.343 nan 8.360 nan 0.000 0.458 160 A N 1.472 124.318 122.820 0.044 0.000 1.902 160 A HA -0.093 4.228 4.320 0.000 0.000 0.217 160 A C 2.391 179.992 177.584 0.027 0.000 1.181 160 A CA 1.596 53.647 52.037 0.023 0.000 0.623 160 A CB -0.579 18.418 19.000 -0.004 0.000 0.818 160 A HN 0.290 nan 8.150 nan 0.000 0.443 161 A N -1.028 121.807 122.820 0.024 0.000 1.972 161 A HA -0.134 4.187 4.320 0.000 0.000 0.219 161 A C 1.913 179.458 177.584 -0.066 0.000 1.169 161 A CA 1.857 53.873 52.037 -0.035 0.000 0.635 161 A CB -0.781 18.176 19.000 -0.072 0.000 0.810 161 A HN 0.678 nan 8.150 nan 0.000 0.446 162 H N -0.697 118.368 119.070 -0.007 0.000 2.395 162 H HA 0.171 4.728 4.556 0.001 0.000 0.299 162 H C 2.359 177.686 175.328 -0.001 0.000 1.070 162 H CA 1.328 57.374 56.048 -0.002 0.000 1.356 162 H CB -0.037 29.726 29.762 0.002 0.000 1.401 162 H HN 0.507 nan 8.280 nan 0.000 0.524 163 A N 0.973 123.861 122.820 0.113 0.000 2.067 163 A HA -0.058 4.262 4.320 0.000 0.000 0.219 163 A C 2.095 179.701 177.584 0.036 0.000 1.158 163 A CA 1.242 53.317 52.037 0.063 0.000 0.661 163 A CB -0.777 18.247 19.000 0.041 0.000 0.801 163 A HN 0.609 nan 8.150 nan 0.000 0.452 164 I N -3.833 116.749 120.570 0.020 0.000 3.684 164 I HA 0.217 4.388 4.170 0.000 0.000 0.304 164 I C 0.529 176.647 176.117 0.001 0.000 1.278 164 I CA -0.191 61.113 61.300 0.007 0.000 1.272 164 I CB -0.269 37.729 38.000 -0.004 0.000 1.029 164 I HN 0.082 nan 8.210 nan 0.000 0.458 165 M N 2.186 121.786 119.600 0.001 0.000 2.248 165 M HA 0.144 4.624 4.480 0.000 0.000 0.337 165 M C 1.284 177.589 176.300 0.009 0.000 1.121 165 M CA 0.577 55.874 55.300 -0.004 0.000 1.155 165 M CB 1.143 33.737 32.600 -0.010 0.000 1.514 165 M HN 0.372 nan 8.290 nan 0.000 0.452 166 T N -3.399 111.158 114.554 0.005 0.000 3.479 166 T HA 0.078 4.428 4.350 0.000 0.000 0.197 166 T C 1.371 176.076 174.700 0.009 0.000 0.912 166 T CA 0.499 62.605 62.100 0.010 0.000 1.281 166 T CB -0.429 68.445 68.868 0.009 0.000 1.588 166 T HN 0.700 nan 8.240 nan 0.000 0.389 167 T N 0.183 114.741 114.554 0.005 0.000 3.107 167 T HA 0.246 4.597 4.350 0.000 0.000 0.249 167 T C -0.211 174.490 174.700 0.001 0.000 1.096 167 T CA -0.322 61.781 62.100 0.005 0.000 1.012 167 T CB -0.905 67.966 68.868 0.005 0.000 0.977 167 T HN 0.356 nan 8.240 nan 0.000 0.527 168 D N 2.035 122.433 120.400 -0.004 0.000 2.423 168 D HA 0.184 4.824 4.640 0.000 0.000 0.238 168 D C 0.802 177.098 176.300 -0.007 0.000 1.142 168 D CA 0.142 54.134 54.000 -0.012 0.000 0.884 168 D CB 0.551 41.335 40.800 -0.027 0.000 1.199 168 D HN 0.312 nan 8.370 nan 0.000 0.438 169 N N -0.253 118.442 118.700 -0.008 0.000 2.415 169 N HA 0.088 4.828 4.740 0.000 0.000 0.174 169 N C -0.271 175.236 175.510 -0.004 0.000 1.048 169 N CA 0.069 53.120 53.050 0.001 0.000 0.895 169 N CB 0.582 39.071 38.487 0.004 0.000 1.036 169 N HN 0.283 nan 8.380 nan 0.000 0.449 170 V N -1.988 117.908 119.914 -0.030 0.000 3.040 170 V HA 0.655 4.775 4.120 0.000 0.000 0.312 170 V C -2.739 173.281 176.094 -0.123 0.000 1.115 170 V CA -2.482 59.782 62.300 -0.059 0.000 0.998 170 V CB 2.226 34.027 31.823 -0.037 0.000 1.042 170 V HN -0.168 nan 8.190 nan 0.000 0.433 171 P HA 0.485 nan 4.420 nan 0.000 0.276 171 P C -1.430 175.784 177.300 -0.144 0.000 1.261 171 P CA -0.357 62.587 63.100 -0.261 0.000 0.800 171 P CB 0.813 32.215 31.700 -0.497 0.000 1.066 172 K N 0.866 121.199 120.400 -0.113 0.000 2.502 172 K HA 0.460 4.780 4.320 0.000 0.000 0.254 172 K C -0.356 176.204 176.600 -0.068 0.000 0.947 172 K CA -0.245 55.998 56.287 -0.074 0.000 0.834 172 K CB 1.833 34.297 32.500 -0.059 0.000 1.112 172 K HN 0.343 nan 8.250 nan 0.000 0.427 173 Q N 1.091 120.859 119.800 -0.054 0.000 2.377 173 Q HA 0.744 5.085 4.340 0.000 0.000 0.279 173 Q C -1.672 174.309 176.000 -0.032 0.000 1.049 173 Q CA -1.132 54.644 55.803 -0.046 0.000 0.825 173 Q CB 3.184 31.899 28.738 -0.038 0.000 1.401 173 Q HN 0.319 nan 8.270 nan 0.000 0.404 174 V N 0.105 119.999 119.914 -0.034 0.000 3.204 174 V HA 0.930 5.050 4.120 0.000 0.000 0.298 174 V C -1.986 174.088 176.094 -0.032 0.000 1.328 174 V CA -0.359 61.928 62.300 -0.022 0.000 1.035 174 V CB 2.338 34.148 31.823 -0.022 0.000 1.095 174 V HN 0.892 nan 8.190 nan 0.000 0.442 175 A N 4.363 127.175 122.820 -0.014 0.000 2.449 175 A HA 0.864 5.184 4.320 0.000 0.000 0.302 175 A C -1.616 175.939 177.584 -0.047 0.000 1.048 175 A CA -0.503 51.496 52.037 -0.063 0.000 0.708 175 A CB 1.765 20.719 19.000 -0.076 0.000 1.274 175 A HN 1.324 nan 8.150 nan 0.000 0.410 176 L N 3.144 124.287 121.223 -0.133 0.000 2.280 176 L HA 0.497 4.838 4.340 0.000 0.000 0.287 176 L C -0.820 175.897 176.870 -0.254 0.000 1.023 176 L CA -0.423 54.349 54.840 -0.114 0.000 0.819 176 L CB 0.673 42.675 42.059 -0.094 0.000 1.212 176 L HN 0.760 nan 8.230 nan 0.000 0.420 177 H N 4.631 123.621 119.070 -0.134 0.000 2.685 177 H HA 0.187 4.743 4.556 0.000 0.000 0.286 177 H C -0.540 174.631 175.328 -0.261 0.000 1.102 177 H CA -0.474 55.474 56.048 -0.166 0.000 1.254 177 H CB 0.581 30.283 29.762 -0.101 0.000 1.397 177 H HN 0.596 nan 8.280 nan 0.000 0.473 178 H N 3.772 122.516 119.070 -0.543 0.000 2.707 178 H HA -0.048 4.508 4.556 0.000 0.000 0.359 178 H C 1.286 176.318 175.328 -0.494 0.000 1.113 178 H CA 0.143 55.729 56.048 -0.770 0.000 1.422 178 H CB 0.859 29.601 29.762 -1.700 0.000 1.443 178 H HN 0.785 nan 8.280 nan 0.000 0.591 179 H N 2.062 120.748 119.070 -0.640 0.000 2.563 179 H HA -0.038 4.518 4.556 0.000 0.000 0.272 179 H C -0.293 174.995 175.328 -0.067 0.000 1.005 179 H CA 0.258 56.125 56.048 -0.301 0.000 1.171 179 H CB 0.318 29.897 29.762 -0.305 0.000 1.351 179 H HN 0.444 nan 8.280 nan 0.000 0.602 180 D N 1.059 121.483 120.400 0.040 0.000 2.358 180 D HA -0.001 4.639 4.640 0.000 0.000 0.224 180 D C 0.206 176.644 176.300 0.230 0.000 1.123 180 D CA -0.084 54.068 54.000 0.253 0.000 0.833 180 D CB -0.406 40.665 40.800 0.451 0.000 0.946 180 D HN 0.485 nan 8.370 nan 0.000 0.505 181 N N 0.784 119.528 118.700 0.073 0.000 2.815 181 N HA -0.122 4.618 4.740 0.000 0.000 0.248 181 N C -0.893 174.739 175.510 0.203 0.000 1.110 181 N CA 0.058 53.174 53.050 0.110 0.000 0.699 181 N CB -0.630 37.935 38.487 0.131 0.000 1.040 181 N HN 0.362 nan 8.380 nan 0.000 0.555 182 W N -0.612 120.719 121.300 0.052 0.000 3.029 182 W HA 0.698 5.358 4.660 0.000 0.000 0.339 182 W C -1.027 175.480 176.519 -0.020 0.000 1.198 182 W CA -0.620 56.725 57.345 0.001 0.000 1.148 182 W CB 0.736 30.168 29.460 -0.048 0.000 1.451 182 W HN -0.155 nan 8.180 nan 0.000 0.564 183 T N 1.301 115.952 114.554 0.162 0.000 2.912 183 T HA 0.483 4.833 4.350 0.000 0.000 0.299 183 T C -1.057 173.658 174.700 0.025 0.000 1.052 183 T CA -0.479 61.550 62.100 -0.118 0.000 0.996 183 T CB 2.503 71.183 68.868 -0.313 0.000 1.070 183 T HN 0.298 nan 8.240 nan 0.000 0.465 184 V N 2.051 121.924 119.914 -0.068 0.000 2.448 184 V HA 0.795 4.915 4.120 0.000 0.000 0.295 184 V C 0.575 176.589 176.094 -0.133 0.000 1.025 184 V CA -0.556 61.717 62.300 -0.044 0.000 0.859 184 V CB 1.615 33.452 31.823 0.023 0.000 0.988 184 V HN 1.056 nan 8.190 nan 0.000 0.431 185 G N 2.366 111.070 108.800 -0.159 0.000 2.454 185 G HA2 0.800 4.760 3.960 0.000 0.000 0.329 185 G HA3 0.800 4.760 3.960 0.000 0.000 0.329 185 G C -0.401 174.409 174.900 -0.150 0.000 1.177 185 G CA -0.504 44.500 45.100 -0.160 0.000 0.951 185 G HN 1.108 nan 8.290 nan 0.000 0.485 186 G N -0.214 108.518 108.800 -0.115 0.000 2.733 186 G HA2 0.651 4.611 3.960 0.000 0.000 0.297 186 G HA3 0.651 4.611 3.960 0.000 0.000 0.297 186 G C -0.641 174.209 174.900 -0.084 0.000 1.422 186 G CA -0.791 44.247 45.100 -0.103 0.000 0.942 186 G HN 0.971 nan 8.290 nan 0.000 0.510 187 M N 0.602 120.154 119.600 -0.082 0.000 2.591 187 M HA 0.935 5.415 4.480 0.000 0.000 0.306 187 M C -0.568 175.694 176.300 -0.063 0.000 1.190 187 M CA -1.073 54.186 55.300 -0.068 0.000 0.889 187 M CB 2.484 35.045 32.600 -0.064 0.000 1.728 187 M HN 1.122 nan 8.290 nan 0.000 0.458 188 A N 1.670 124.455 122.820 -0.058 0.000 2.593 188 A HA 0.970 5.290 4.320 0.000 0.000 0.290 188 A C -1.663 175.892 177.584 -0.048 0.000 1.126 188 A CA -0.799 51.208 52.037 -0.050 0.000 0.695 188 A CB 2.010 20.982 19.000 -0.047 0.000 1.290 188 A HN 0.972 nan 8.150 nan 0.000 0.414 189 K N -0.915 119.463 120.400 -0.037 0.000 2.495 189 K HA 0.879 5.199 4.320 0.000 0.000 0.268 189 K C -0.351 176.235 176.600 -0.023 0.000 1.008 189 K CA -0.191 56.076 56.287 -0.033 0.000 0.882 189 K CB 1.524 34.007 32.500 -0.028 0.000 1.443 189 K HN 2.360 nan 8.250 nan 0.000 0.447 190 G N -0.769 108.019 108.800 -0.019 0.000 2.693 190 G HA2 0.459 4.419 3.960 0.000 0.000 0.290 190 G HA3 0.459 4.419 3.960 0.000 0.000 0.290 190 G C -0.324 174.569 174.900 -0.011 0.000 1.378 190 G CA -0.211 44.883 45.100 -0.011 0.000 1.120 190 G HN 1.010 nan 8.290 nan 0.000 0.609 191 A N 0.673 123.489 122.820 -0.007 0.000 2.390 191 A HA 0.863 5.183 4.320 0.000 0.000 0.225 191 A C 1.195 178.778 177.584 -0.002 0.000 1.232 191 A CA 1.323 53.356 52.037 -0.006 0.000 0.964 191 A CB 0.605 19.601 19.000 -0.007 0.000 1.064 191 A HN 2.269 nan 8.150 nan 0.000 0.525 192 G N -2.666 106.134 108.800 0.000 0.000 2.682 192 G HA2 0.467 4.427 3.960 0.000 0.000 0.290 192 G HA3 0.467 4.427 3.960 0.000 0.000 0.290 192 G C 0.051 174.954 174.900 0.005 0.000 1.425 192 G CA -0.271 44.831 45.100 0.003 0.000 0.807 192 G HN 0.642 nan 8.290 nan 0.000 0.482 193 M N -0.303 119.301 119.600 0.007 0.000 2.259 193 M HA -0.172 4.309 4.480 0.000 0.000 0.188 193 M C -1.104 175.201 176.300 0.009 0.000 0.665 193 M CA 0.277 55.583 55.300 0.009 0.000 0.464 193 M CB -0.661 31.946 32.600 0.013 0.000 1.063 193 M HN 0.541 nan 8.290 nan 0.000 0.912 194 L N 2.180 123.407 121.223 0.006 0.000 2.470 194 L HA 0.731 5.071 4.340 0.000 0.000 0.253 194 L C -0.479 176.392 176.870 0.002 0.000 1.163 194 L CA 0.568 55.410 54.840 0.003 0.000 0.932 194 L CB 1.238 43.297 42.059 -0.000 0.000 1.213 194 L HN 0.331 nan 8.230 nan 0.000 0.485 195 A N 4.046 126.868 122.820 0.005 0.000 3.307 195 A HA 0.714 5.035 4.320 0.000 0.000 0.289 195 A C -2.533 175.054 177.584 0.006 0.000 1.138 195 A CA -0.687 51.352 52.037 0.004 0.000 0.860 195 A CB -0.488 18.515 19.000 0.005 0.000 1.318 195 A HN 0.502 nan 8.150 nan 0.000 0.551 196 P HA 0.414 nan 4.420 nan 0.000 0.271 196 P C -0.155 177.148 177.300 0.006 0.000 1.218 196 P CA 0.131 63.233 63.100 0.004 0.000 0.780 196 P CB 1.124 32.821 31.700 -0.005 0.000 0.901 197 S N 2.323 118.030 115.700 0.012 0.000 2.746 197 S HA 0.474 4.944 4.470 0.000 0.000 0.273 197 S C -1.175 173.438 174.600 0.022 0.000 1.172 197 S CA -0.603 57.605 58.200 0.014 0.000 1.116 197 S CB -0.257 62.953 63.200 0.017 0.000 1.057 197 S HN 0.159 nan 8.310 nan 0.000 0.483 198 L N 3.694 124.925 121.223 0.013 0.000 2.325 198 L HA 0.993 5.333 4.340 0.000 0.000 0.278 198 L C 0.375 177.259 176.870 0.025 0.000 1.023 198 L CA -0.193 54.655 54.840 0.013 0.000 0.811 198 L CB 1.285 43.330 42.059 -0.024 0.000 1.249 198 L HN 0.839 nan 8.230 nan 0.000 0.431 199 A N 0.000 122.854 122.820 0.057 0.000 2.254 199 A HA 0.000 4.320 4.320 0.000 0.000 0.244 199 A CA 0.000 52.077 52.037 0.067 0.000 0.836 199 A CB 0.000 19.036 19.000 0.060 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486