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 3k35_1_D DATA FIRST_RESID 14 DATA SEQUENCE GKCGLPEIFD PPEELERKVW ELARLVWQSS SVVFHTGAGI STASGIPDFR DATA SEQUENCE GPHGVWTMEE RGLAPKFDTT FESARPTQTH MALVQLERVG LLRFLVSQNV DATA SEQUENCE DGLHVRSGFP RDKLAELHGN MFVEECAKCK TQYVRDTVVG TMGLKATGRL DATA SEQUENCE CTVXXXXXXX XCRGELRDTI LDWEDSLPDR DLALADEASR NADLSITLGT DATA SEQUENCE SLQIRPSGNL PLATKRRGGR LVIVNLQPTK HDRHADLRIH GYVDEVMTRL DATA SEQUENCE MKHLGLEIPA WDGPRVLERA LPPLPRPPTP K 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 14 G C 0.000 174.929 174.900 0.048 0.000 0.946 14 G CA 0.000 45.116 45.100 0.026 0.000 0.502 15 K N 0.345 120.778 120.400 0.055 0.000 2.310 15 K HA 0.494 4.814 4.320 -0.001 0.000 0.290 15 K C -0.782 175.875 176.600 0.095 0.000 1.077 15 K CA -0.188 56.134 56.287 0.057 0.000 0.922 15 K CB 0.728 33.248 32.500 0.033 0.000 1.057 15 K HN 0.405 nan 8.250 nan 0.000 0.479 16 C N 1.132 120.497 119.300 0.109 0.000 2.391 16 C HA 0.513 4.972 4.460 -0.001 0.000 0.339 16 C C 1.422 176.473 174.990 0.101 0.000 1.205 16 C CA -0.470 58.634 59.018 0.144 0.000 1.937 16 C CB 0.619 28.478 27.740 0.199 0.000 2.341 16 C HN 1.103 nan 8.230 nan 0.000 0.516 17 G N 2.183 111.042 108.800 0.098 0.000 2.283 17 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.280 17 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.280 17 G C 0.017 174.945 174.900 0.046 0.000 1.029 17 G CA -0.009 45.135 45.100 0.074 0.000 0.840 17 G HN 0.761 nan 8.290 nan 0.000 0.505 18 L N 0.248 121.491 121.223 0.033 0.000 2.506 18 L HA 0.200 4.540 4.340 -0.001 0.000 0.281 18 L C -1.189 175.675 176.870 -0.010 0.000 1.228 18 L CA -1.434 53.411 54.840 0.008 0.000 0.850 18 L CB 0.063 42.120 42.059 -0.003 0.000 1.110 18 L HN 0.019 nan 8.230 nan 0.000 0.496 19 P HA 0.072 nan 4.420 nan 0.000 0.269 19 P C -0.863 176.384 177.300 -0.089 0.000 1.209 19 P CA -0.193 62.888 63.100 -0.032 0.000 0.776 19 P CB 0.453 32.137 31.700 -0.027 0.000 0.876 20 E N 1.196 121.326 120.200 -0.116 0.000 2.349 20 E HA 0.401 4.751 4.350 -0.001 0.000 0.262 20 E C -0.193 176.172 176.600 -0.392 0.000 1.088 20 E CA -0.479 55.743 56.400 -0.296 0.000 0.899 20 E CB 0.617 30.077 29.700 -0.399 0.000 1.044 20 E HN 0.360 nan 8.360 nan 0.000 0.420 21 I N 2.015 122.222 120.570 -0.605 0.000 2.465 21 I HA 0.314 4.484 4.170 -0.001 0.000 0.291 21 I C -1.025 174.694 176.117 -0.663 0.000 1.014 21 I CA -0.681 60.301 61.300 -0.530 0.000 1.093 21 I CB 0.903 38.486 38.000 -0.694 0.000 1.267 21 I HN 0.329 nan 8.210 nan 0.000 0.431 22 F N 3.230 123.141 119.950 -0.066 0.000 2.477 22 F HA 0.358 4.885 4.527 -0.001 0.000 0.335 22 F C 0.191 176.002 175.800 0.018 0.000 1.130 22 F CA -0.930 57.062 58.000 -0.014 0.000 0.948 22 F CB 1.063 40.056 39.000 -0.011 0.000 1.154 22 F HN 0.343 nan 8.300 nan 0.000 0.439 23 D N 5.120 125.638 120.400 0.196 0.000 2.424 23 D HA 0.148 4.787 4.640 -0.001 0.000 0.244 23 D C -2.012 174.374 176.300 0.145 0.000 1.134 23 D CA -0.908 53.183 54.000 0.151 0.000 0.881 23 D CB 0.723 41.606 40.800 0.139 0.000 1.191 23 D HN 0.173 nan 8.370 nan 0.000 0.445 24 P HA 0.107 nan 4.420 nan 0.000 0.273 24 P C -2.032 175.318 177.300 0.083 0.000 1.250 24 P CA -1.118 62.034 63.100 0.087 0.000 0.793 24 P CB 0.083 31.821 31.700 0.063 0.000 1.011 25 P HA -0.238 nan 4.420 nan 0.000 0.215 25 P C 1.786 179.124 177.300 0.065 0.000 1.163 25 P CA 2.739 65.878 63.100 0.065 0.000 0.894 25 P CB -0.498 31.230 31.700 0.047 0.000 0.791 26 E N 0.347 120.579 120.200 0.054 0.000 2.051 26 E HA -0.283 4.067 4.350 -0.001 0.000 0.192 26 E C 2.058 178.696 176.600 0.064 0.000 0.991 26 E CA 1.720 58.150 56.400 0.050 0.000 0.799 26 E CB -1.586 28.136 29.700 0.038 0.000 0.748 26 E HN 0.428 nan 8.360 nan 0.000 0.449 27 E N -0.789 119.452 120.200 0.068 0.000 2.110 27 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 27 E C 2.174 178.828 176.600 0.090 0.000 0.988 27 E CA 1.169 57.614 56.400 0.076 0.000 0.804 27 E CB -0.071 29.673 29.700 0.074 0.000 0.745 27 E HN 0.426 nan 8.360 nan 0.000 0.458 28 L N 1.388 122.669 121.223 0.096 0.000 2.072 28 L HA -0.102 4.237 4.340 -0.001 0.000 0.205 28 L C 2.383 179.326 176.870 0.122 0.000 1.079 28 L CA 2.609 57.512 54.840 0.104 0.000 0.752 28 L CB -0.889 41.235 42.059 0.109 0.000 0.906 28 L HN 0.143 nan 8.230 nan 0.000 0.436 29 E N 0.369 120.643 120.200 0.122 0.000 2.085 29 E HA -0.332 4.017 4.350 -0.001 0.000 0.194 29 E C 2.413 179.132 176.600 0.199 0.000 0.994 29 E CA 1.778 58.273 56.400 0.158 0.000 0.801 29 E CB -0.896 28.872 29.700 0.113 0.000 0.743 29 E HN 0.650 nan 8.360 nan 0.000 0.453 30 R N 0.248 120.839 120.500 0.151 0.000 2.075 30 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 30 R C 2.522 178.947 176.300 0.209 0.000 1.126 30 R CA 1.756 57.961 56.100 0.175 0.000 0.963 30 R CB -0.170 30.201 30.300 0.119 0.000 0.858 30 R HN 0.388 nan 8.270 nan 0.000 0.435 31 K N -0.038 120.453 120.400 0.152 0.000 2.097 31 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 31 K C 2.006 178.682 176.600 0.127 0.000 1.050 31 K CA 1.423 57.779 56.287 0.114 0.000 0.938 31 K CB 0.029 32.572 32.500 0.073 0.000 0.718 31 K HN 0.038 nan 8.250 nan 0.000 0.442 32 V N 0.860 120.880 119.914 0.177 0.000 2.358 32 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 32 V C 1.928 178.193 176.094 0.286 0.000 1.047 32 V CA 1.364 63.780 62.300 0.193 0.000 1.035 32 V CB -0.515 31.418 31.823 0.183 0.000 0.658 32 V HN 0.548 nan 8.190 nan 0.000 0.452 33 W N 1.199 122.597 121.300 0.164 0.000 2.342 33 W HA -0.257 4.403 4.660 -0.000 0.000 0.297 33 W C 2.409 178.951 176.519 0.038 0.000 1.213 33 W CA 2.205 59.578 57.345 0.047 0.000 1.251 33 W CB 0.038 29.469 29.460 -0.049 0.000 1.136 33 W HN 0.375 nan 8.180 nan 0.000 0.526 34 E N 1.055 121.292 120.200 0.062 0.000 2.077 34 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 34 E C 2.103 178.632 176.600 -0.119 0.000 0.989 34 E CA 1.686 58.057 56.400 -0.047 0.000 0.800 34 E CB -0.929 28.794 29.700 0.037 0.000 0.746 34 E HN 0.227 nan 8.360 nan 0.000 0.452 35 L N 0.429 121.600 121.223 -0.087 0.000 2.017 35 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 35 L C 2.241 178.966 176.870 -0.242 0.000 1.073 35 L CA 2.418 57.184 54.840 -0.123 0.000 0.745 35 L CB -1.239 40.781 42.059 -0.066 0.000 0.894 35 L HN 0.168 nan 8.230 nan 0.000 0.432 36 A N -0.324 122.295 122.820 -0.336 0.000 1.917 36 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 36 A C 2.451 179.557 177.584 -0.796 0.000 1.182 36 A CA 2.093 53.692 52.037 -0.730 0.000 0.633 36 A CB -0.650 17.846 19.000 -0.841 0.000 0.819 36 A HN 0.543 nan 8.150 nan 0.000 0.448 37 R N -0.898 119.301 120.500 -0.502 0.000 2.091 37 R HA -0.073 4.266 4.340 -0.001 0.000 0.238 37 R C 2.081 178.338 176.300 -0.071 0.000 1.136 37 R CA 1.550 57.558 56.100 -0.153 0.000 0.959 37 R CB -0.477 29.705 30.300 -0.197 0.000 0.856 37 R HN 0.540 nan 8.270 nan 0.000 0.437 38 L N -0.008 121.134 121.223 -0.136 0.000 2.093 38 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 38 L C 2.330 179.143 176.870 -0.095 0.000 1.085 38 L CA 0.745 55.530 54.840 -0.091 0.000 0.755 38 L CB -0.262 41.737 42.059 -0.100 0.000 0.904 38 L HN 0.027 nan 8.230 nan 0.000 0.435 39 V N -1.237 118.570 119.914 -0.178 0.000 2.295 39 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 39 V C 2.283 178.337 176.094 -0.067 0.000 1.049 39 V CA 1.685 63.883 62.300 -0.169 0.000 1.024 39 V CB -0.603 31.057 31.823 -0.271 0.000 0.648 39 V HN 0.515 nan 8.190 nan 0.000 0.447 40 W N 0.429 121.688 121.300 -0.069 0.000 2.338 40 W HA -0.155 4.504 4.660 -0.001 0.000 0.304 40 W C 2.498 178.988 176.519 -0.047 0.000 1.212 40 W CA 1.400 58.709 57.345 -0.060 0.000 1.264 40 W CB -0.889 28.513 29.460 -0.097 0.000 1.142 40 W HN 0.377 nan 8.180 nan 0.000 0.512 41 Q N -0.404 119.494 119.800 0.163 0.000 2.444 41 Q HA 0.033 4.372 4.340 -0.001 0.000 0.206 41 Q C 0.394 176.421 176.000 0.045 0.000 0.948 41 Q CA 0.385 56.237 55.803 0.082 0.000 0.946 41 Q CB 0.128 28.897 28.738 0.052 0.000 1.027 41 Q HN -0.074 nan 8.270 nan 0.000 0.513 42 S N -0.331 115.390 115.700 0.035 0.000 2.525 42 S HA 0.257 4.727 4.470 -0.001 0.000 0.290 42 S C 0.547 175.162 174.600 0.025 0.000 1.152 42 S CA -0.586 57.622 58.200 0.013 0.000 1.072 42 S CB 1.907 65.097 63.200 -0.016 0.000 1.027 42 S HN 0.027 nan 8.310 nan 0.000 0.500 43 S N 1.357 117.069 115.700 0.019 0.000 2.456 43 S HA 0.148 4.618 4.470 -0.001 0.000 0.224 43 S C 0.795 175.411 174.600 0.027 0.000 1.035 43 S CA 0.129 58.344 58.200 0.026 0.000 0.940 43 S CB 0.271 63.483 63.200 0.020 0.000 0.799 43 S HN 0.579 nan 8.310 nan 0.000 0.508 44 S N 1.913 117.624 115.700 0.018 0.000 2.622 44 S HA 0.533 5.002 4.470 -0.001 0.000 0.283 44 S C -0.883 173.727 174.600 0.017 0.000 1.197 44 S CA -0.422 57.792 58.200 0.024 0.000 1.146 44 S CB 0.482 63.690 63.200 0.013 0.000 1.007 44 S HN 0.042 nan 8.310 nan 0.000 0.478 45 V N 5.679 125.616 119.914 0.038 0.000 2.370 45 V HA 0.549 4.668 4.120 -0.001 0.000 0.283 45 V C -0.304 175.819 176.094 0.047 0.000 1.023 45 V CA -0.595 61.708 62.300 0.006 0.000 0.857 45 V CB 1.641 33.479 31.823 0.025 0.000 0.985 45 V HN 0.589 nan 8.190 nan 0.000 0.443 46 V N 5.737 125.627 119.914 -0.040 0.000 2.487 46 V HA 0.536 4.656 4.120 -0.001 0.000 0.298 46 V C -0.547 175.443 176.094 -0.174 0.000 1.028 46 V CA -0.537 61.750 62.300 -0.022 0.000 0.860 46 V CB 1.641 33.445 31.823 -0.033 0.000 0.991 46 V HN 0.651 nan 8.190 nan 0.000 0.427 47 F N 3.100 122.934 119.950 -0.193 0.000 2.432 47 F HA 0.604 5.131 4.527 -0.001 0.000 0.329 47 F C 0.610 176.190 175.800 -0.368 0.000 1.076 47 F CA -0.445 57.446 58.000 -0.181 0.000 1.018 47 F CB 1.358 40.264 39.000 -0.156 0.000 1.201 47 F HN 0.433 nan 8.300 nan 0.000 0.489 48 H N 0.684 119.824 119.070 0.116 0.000 3.013 48 H HA 0.285 4.841 4.556 -0.001 0.000 0.326 48 H C -0.766 174.590 175.328 0.046 0.000 0.973 48 H CA -0.615 55.458 56.048 0.042 0.000 1.369 48 H CB 1.736 31.511 29.762 0.022 0.000 1.598 48 H HN 0.632 nan 8.280 nan 0.000 0.518 49 T N 0.811 115.427 114.554 0.103 0.000 2.918 49 T HA 0.756 5.106 4.350 -0.001 0.000 0.286 49 T C 0.619 175.373 174.700 0.090 0.000 1.026 49 T CA -0.861 61.297 62.100 0.096 0.000 1.031 49 T CB 2.612 71.546 68.868 0.109 0.000 1.046 49 T HN 0.586 nan 8.240 nan 0.000 0.479 50 G N -0.368 108.481 108.800 0.081 0.000 3.176 50 G HA2 0.622 4.582 3.960 -0.001 0.000 0.272 50 G HA3 0.622 4.582 3.960 -0.001 0.000 0.272 50 G C 0.882 175.836 174.900 0.090 0.000 1.349 50 G CA -0.419 44.741 45.100 0.099 0.000 0.953 50 G HN 0.975 nan 8.290 nan 0.000 0.559 51 A N -0.819 122.084 122.820 0.138 0.000 2.070 51 A HA 0.147 4.467 4.320 -0.001 0.000 0.220 51 A C 2.454 180.059 177.584 0.034 0.000 1.159 51 A CA 2.321 54.423 52.037 0.109 0.000 0.656 51 A CB -0.924 18.176 19.000 0.166 0.000 0.800 51 A HN 1.297 nan 8.150 nan 0.000 0.453 52 G N 0.909 109.730 108.800 0.036 0.000 2.462 52 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.220 52 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.220 52 G C 1.368 176.269 174.900 0.003 0.000 1.121 52 G CA 1.106 46.213 45.100 0.013 0.000 0.758 52 G HN 0.953 nan 8.290 nan 0.000 0.559 53 I N -2.151 118.408 120.570 -0.020 0.000 3.444 53 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 53 I C 1.389 177.494 176.117 -0.019 0.000 1.302 53 I CA 0.794 62.048 61.300 -0.078 0.000 1.368 53 I CB 0.440 38.304 38.000 -0.227 0.000 1.048 53 I HN -0.045 nan 8.210 nan 0.000 0.487 54 S N 0.107 115.825 115.700 0.029 0.000 2.603 54 S HA 0.039 4.508 4.470 -0.001 0.000 0.232 54 S C 1.732 176.324 174.600 -0.013 0.000 1.016 54 S CA 0.493 58.732 58.200 0.065 0.000 0.976 54 S CB 0.218 63.465 63.200 0.079 0.000 0.921 54 S HN 0.685 nan 8.310 nan 0.000 0.516 55 T N 0.751 115.288 114.554 -0.029 0.000 2.867 55 T HA 0.064 4.414 4.350 -0.001 0.000 0.268 55 T C 1.829 176.503 174.700 -0.043 0.000 1.057 55 T CA 1.011 63.074 62.100 -0.061 0.000 1.136 55 T CB -0.387 68.457 68.868 -0.042 0.000 0.874 55 T HN 0.304 nan 8.240 nan 0.000 0.466 56 A N 1.758 124.570 122.820 -0.013 0.000 2.209 56 A HA 0.167 4.487 4.320 -0.001 0.000 0.212 56 A C 2.418 179.977 177.584 -0.041 0.000 1.158 56 A CA 1.180 53.203 52.037 -0.024 0.000 0.742 56 A CB -0.722 18.272 19.000 -0.010 0.000 0.790 56 A HN 0.693 nan 8.150 nan 0.000 0.472 57 S N -2.480 113.192 115.700 -0.047 0.000 2.556 57 S HA 0.416 4.886 4.470 -0.001 0.000 0.216 57 S C 1.265 175.824 174.600 -0.068 0.000 0.970 57 S CA 0.962 59.121 58.200 -0.069 0.000 0.912 57 S CB -0.043 63.099 63.200 -0.097 0.000 0.790 57 S HN 1.758 nan 8.310 nan 0.000 0.504 58 G N 0.946 109.699 108.800 -0.078 0.000 2.176 58 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.232 58 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.232 58 G C -0.109 174.686 174.900 -0.175 0.000 0.986 58 G CA -0.014 45.028 45.100 -0.096 0.000 0.643 58 G HN 0.565 nan 8.290 nan 0.000 0.522 59 I N 3.309 123.758 120.570 -0.202 0.000 2.321 59 I HA 0.326 4.496 4.170 -0.001 0.000 0.291 59 I C -1.708 174.144 176.117 -0.442 0.000 0.998 59 I CA -2.427 58.649 61.300 -0.374 0.000 1.227 59 I CB 1.713 39.627 38.000 -0.142 0.000 1.368 59 I HN -0.088 nan 8.210 nan 0.000 0.466 60 P HA 0.092 nan 4.420 nan 0.000 0.272 60 P C -1.087 175.911 177.300 -0.503 0.000 1.223 60 P CA -0.266 62.520 63.100 -0.523 0.000 0.784 60 P CB 0.867 32.199 31.700 -0.614 0.000 0.923 61 D N 0.944 121.132 120.400 -0.354 0.000 2.453 61 D HA 0.129 4.769 4.640 -0.001 0.000 0.282 61 D C 0.595 176.563 176.300 -0.553 0.000 1.222 61 D CA 0.042 53.834 54.000 -0.346 0.000 1.079 61 D CB -0.285 40.457 40.800 -0.098 0.000 1.128 61 D HN 0.253 nan 8.370 nan 0.000 0.568 62 F N -1.801 118.041 119.950 -0.179 0.000 2.514 62 F HA 0.355 4.882 4.527 -0.001 0.000 0.281 62 F C 2.333 178.062 175.800 -0.118 0.000 1.060 62 F CA -0.085 57.722 58.000 -0.322 0.000 1.397 62 F CB 0.338 39.135 39.000 -0.337 0.000 1.129 62 F HN -0.003 nan 8.300 nan 0.000 0.620 63 R N -0.116 120.497 120.500 0.187 0.000 2.476 63 R HA 0.255 4.595 4.340 -0.001 0.000 0.276 63 R C 1.023 177.388 176.300 0.109 0.000 0.941 63 R CA -0.010 56.206 56.100 0.193 0.000 1.088 63 R CB 0.425 30.856 30.300 0.218 0.000 1.216 63 R HN 0.175 nan 8.270 nan 0.000 0.533 64 G N 1.668 110.504 108.800 0.061 0.000 2.683 64 G HA2 0.045 4.005 3.960 -0.001 0.000 0.260 64 G HA3 0.045 4.005 3.960 -0.001 0.000 0.260 64 G C -1.674 173.260 174.900 0.058 0.000 1.238 64 G CA -0.957 44.162 45.100 0.031 0.000 0.934 64 G HN -0.153 nan 8.290 nan 0.000 0.534 65 P HA -0.111 nan 4.420 nan 0.000 0.217 65 P C 0.788 178.261 177.300 0.288 0.000 1.148 65 P CA 1.443 64.611 63.100 0.113 0.000 0.828 65 P CB 0.043 31.755 31.700 0.020 0.000 0.783 66 H N -2.176 116.886 119.070 -0.014 0.000 2.512 66 H HA 0.316 4.872 4.556 -0.001 0.000 0.276 66 H C 1.049 176.326 175.328 -0.086 0.000 1.126 66 H CA -0.801 55.225 56.048 -0.038 0.000 1.060 66 H CB 0.376 30.111 29.762 -0.046 0.000 1.646 66 H HN 0.073 nan 8.280 nan 0.000 0.571 67 G N 0.351 109.170 108.800 0.031 0.000 2.636 67 G HA2 0.077 4.037 3.960 -0.001 0.000 0.246 67 G HA3 0.077 4.037 3.960 -0.001 0.000 0.246 67 G C 1.264 176.092 174.900 -0.119 0.000 1.216 67 G CA -0.401 44.641 45.100 -0.097 0.000 0.854 67 G HN 0.113 nan 8.290 nan 0.000 0.572 68 V N 0.423 120.146 119.914 -0.318 0.000 2.250 68 V HA -0.278 3.842 4.120 -0.001 0.000 0.250 68 V C 2.381 178.474 176.094 -0.002 0.000 1.060 68 V CA 2.411 64.520 62.300 -0.318 0.000 1.030 68 V CB -0.923 30.460 31.823 -0.734 0.000 0.643 68 V HN 0.848 nan 8.190 nan 0.000 0.445 69 W N -0.175 121.229 121.300 0.174 0.000 2.381 69 W HA -0.135 4.525 4.660 -0.001 0.000 0.301 69 W C 2.631 179.214 176.519 0.106 0.000 1.205 69 W CA 0.845 58.290 57.345 0.167 0.000 1.285 69 W CB -0.903 28.678 29.460 0.202 0.000 1.133 69 W HN 0.154 nan 8.180 nan 0.000 0.521 70 T N 0.774 115.499 114.554 0.285 0.000 2.746 70 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 70 T C 1.839 176.613 174.700 0.124 0.000 1.039 70 T CA 1.250 63.459 62.100 0.182 0.000 1.142 70 T CB -0.315 68.638 68.868 0.143 0.000 0.866 70 T HN -0.057 nan 8.240 nan 0.000 0.444 71 M N 1.191 120.844 119.600 0.089 0.000 2.175 71 M HA 0.003 4.483 4.480 -0.001 0.000 0.264 71 M C 2.358 178.702 176.300 0.074 0.000 1.063 71 M CA 1.232 56.553 55.300 0.034 0.000 1.119 71 M CB -1.046 31.543 32.600 -0.019 0.000 1.377 71 M HN 0.422 nan 8.290 nan 0.000 0.415 72 E N 0.795 121.083 120.200 0.146 0.000 2.051 72 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 72 E C 1.684 178.359 176.600 0.125 0.000 0.991 72 E CA 1.365 57.866 56.400 0.169 0.000 0.799 72 E CB 0.015 29.893 29.700 0.298 0.000 0.748 72 E HN 0.554 nan 8.360 nan 0.000 0.449 73 E N -0.172 120.107 120.200 0.132 0.000 2.160 73 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 73 E C 1.704 178.341 176.600 0.061 0.000 0.991 73 E CA 0.616 57.069 56.400 0.089 0.000 0.810 73 E CB 0.055 29.812 29.700 0.095 0.000 0.742 73 E HN 0.125 nan 8.360 nan 0.000 0.466 74 R N -0.241 120.292 120.500 0.056 0.000 2.391 74 R HA 0.078 4.418 4.340 -0.001 0.000 0.249 74 R C 0.769 177.082 176.300 0.022 0.000 0.957 74 R CA 0.572 56.690 56.100 0.031 0.000 1.093 74 R CB 0.475 30.785 30.300 0.016 0.000 1.156 74 R HN 0.267 nan 8.270 nan 0.000 0.526 75 G N 1.315 110.135 108.800 0.034 0.000 2.198 75 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 75 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 75 G C -0.032 174.880 174.900 0.021 0.000 1.025 75 G CA 0.298 45.415 45.100 0.028 0.000 0.769 75 G HN 0.262 nan 8.290 nan 0.000 0.507 76 L N -0.995 120.241 121.223 0.021 0.000 2.283 76 L HA 0.899 5.239 4.340 -0.001 0.000 0.259 76 L C 0.541 177.423 176.870 0.021 0.000 1.027 76 L CA -0.836 54.006 54.840 0.004 0.000 0.828 76 L CB 2.035 44.071 42.059 -0.037 0.000 1.380 76 L HN 0.283 nan 8.230 nan 0.000 0.425 77 A N 1.109 123.935 122.820 0.010 0.000 2.306 77 A HA 0.828 5.148 4.320 -0.001 0.000 0.330 77 A C -2.505 175.076 177.584 -0.004 0.000 1.146 77 A CA -1.459 50.593 52.037 0.026 0.000 0.827 77 A CB 0.318 19.339 19.000 0.035 0.000 1.178 77 A HN 0.411 nan 8.150 nan 0.000 0.490 78 P HA 0.224 nan 4.420 nan 0.000 0.272 78 P C -0.980 176.305 177.300 -0.026 0.000 1.223 78 P CA -0.270 62.787 63.100 -0.072 0.000 0.784 78 P CB 0.634 32.251 31.700 -0.137 0.000 0.923 79 K N 2.046 122.388 120.400 -0.097 0.000 2.274 79 K HA 0.431 4.751 4.320 -0.001 0.000 0.262 79 K C -0.961 175.562 176.600 -0.128 0.000 0.961 79 K CA -0.802 55.467 56.287 -0.031 0.000 0.833 79 K CB 0.426 32.910 32.500 -0.028 0.000 1.102 79 K HN 0.321 nan 8.250 nan 0.000 0.436 80 F N 2.120 121.998 119.950 -0.121 0.000 2.408 80 F HA 0.228 4.754 4.527 -0.001 0.000 0.344 80 F C 1.314 177.043 175.800 -0.118 0.000 1.112 80 F CA -0.332 57.575 58.000 -0.156 0.000 1.096 80 F CB 1.321 40.186 39.000 -0.225 0.000 1.129 80 F HN 0.431 nan 8.300 nan 0.000 0.486 81 D N 1.297 121.708 120.400 0.018 0.000 2.368 81 D HA 0.062 4.702 4.640 -0.001 0.000 0.218 81 D C 0.458 176.762 176.300 0.007 0.000 1.112 81 D CA 0.508 54.510 54.000 0.003 0.000 0.834 81 D CB 0.772 41.556 40.800 -0.026 0.000 0.953 81 D HN 0.476 nan 8.370 nan 0.000 0.505 82 T N -0.485 114.087 114.554 0.030 0.000 2.802 82 T HA 0.274 4.623 4.350 -0.001 0.000 0.311 82 T C -0.840 173.841 174.700 -0.033 0.000 1.405 82 T CA -0.564 61.539 62.100 0.005 0.000 1.016 82 T CB 1.662 70.527 68.868 -0.004 0.000 1.352 82 T HN 0.001 nan 8.240 nan 0.000 0.498 83 T N 0.789 115.308 114.554 -0.059 0.000 2.874 83 T HA 0.481 4.831 4.350 -0.001 0.000 0.281 83 T C 1.152 175.811 174.700 -0.068 0.000 0.994 83 T CA -0.458 61.562 62.100 -0.133 0.000 1.015 83 T CB 0.393 69.235 68.868 -0.044 0.000 1.028 83 T HN 0.420 nan 8.240 nan 0.000 0.523 84 F N 0.697 120.675 119.950 0.045 0.000 2.161 84 F HA 0.024 4.550 4.527 -0.001 0.000 0.300 84 F C 2.512 178.503 175.800 0.318 0.000 1.089 84 F CA 1.467 59.563 58.000 0.159 0.000 1.282 84 F CB -0.851 38.183 39.000 0.056 0.000 1.010 84 F HN 0.628 nan 8.300 nan 0.000 0.485 85 E N -0.353 120.108 120.200 0.435 0.000 2.106 85 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 85 E C 2.216 178.962 176.600 0.242 0.000 0.984 85 E CA 1.514 58.157 56.400 0.404 0.000 0.806 85 E CB -0.315 29.555 29.700 0.285 0.000 0.750 85 E HN 0.328 nan 8.360 nan 0.000 0.458 86 S N -0.252 115.545 115.700 0.161 0.000 2.575 86 S HA 0.346 4.815 4.470 -0.001 0.000 0.215 86 S C 0.918 175.565 174.600 0.079 0.000 0.966 86 S CA -0.146 58.122 58.200 0.114 0.000 0.911 86 S CB 0.185 63.428 63.200 0.073 0.000 0.780 86 S HN 0.193 nan 8.310 nan 0.000 0.514 87 A N 1.981 124.842 122.820 0.069 0.000 2.498 87 A HA 0.475 4.794 4.320 -0.001 0.000 0.239 87 A C 0.369 177.861 177.584 -0.154 0.000 1.068 87 A CA -0.365 51.658 52.037 -0.022 0.000 0.766 87 A CB 0.115 19.120 19.000 0.008 0.000 1.003 87 A HN 0.613 nan 8.150 nan 0.000 0.497 88 R N 2.415 122.764 120.500 -0.252 0.000 2.393 88 R HA 0.461 4.800 4.340 -0.001 0.000 0.310 88 R C -2.811 173.114 176.300 -0.624 0.000 0.968 88 R CA -1.985 53.798 56.100 -0.528 0.000 0.867 88 R CB 1.052 31.192 30.300 -0.266 0.000 1.124 88 R HN 0.431 nan 8.270 nan 0.000 0.450 89 P HA -0.037 nan 4.420 nan 0.000 0.266 89 P C -0.428 176.625 177.300 -0.412 0.000 1.195 89 P CA 0.125 62.700 63.100 -0.875 0.000 0.768 89 P CB 0.746 31.878 31.700 -0.947 0.000 0.838 90 T N -0.485 114.033 114.554 -0.060 0.000 2.770 90 T HA 0.106 4.456 4.350 -0.001 0.000 0.281 90 T C 1.290 176.008 174.700 0.030 0.000 0.981 90 T CA -0.323 61.798 62.100 0.035 0.000 0.955 90 T CB 0.290 69.225 68.868 0.113 0.000 1.060 90 T HN 0.358 nan 8.240 nan 0.000 0.531 91 Q N -0.177 119.627 119.800 0.007 0.000 2.133 91 Q HA -0.139 4.201 4.340 -0.001 0.000 0.208 91 Q C 2.500 178.495 176.000 -0.008 0.000 0.991 91 Q CA 2.242 58.046 55.803 0.002 0.000 0.867 91 Q CB -0.687 28.049 28.738 -0.003 0.000 0.911 91 Q HN 0.796 nan 8.270 nan 0.000 0.417 92 T N -0.411 114.124 114.554 -0.030 0.000 2.737 92 T HA -0.151 4.199 4.350 -0.001 0.000 0.265 92 T C 1.296 175.917 174.700 -0.133 0.000 1.038 92 T CA 1.572 63.612 62.100 -0.100 0.000 1.144 92 T CB -0.316 68.466 68.868 -0.143 0.000 0.866 92 T HN 0.408 nan 8.240 nan 0.000 0.434 93 H N 0.634 119.644 119.070 -0.100 0.000 2.319 93 H HA -0.034 4.522 4.556 -0.001 0.000 0.297 93 H C 2.298 177.600 175.328 -0.043 0.000 1.097 93 H CA 1.572 57.562 56.048 -0.096 0.000 1.285 93 H CB -0.169 29.474 29.762 -0.199 0.000 1.368 93 H HN 0.148 nan 8.280 nan 0.000 0.495 94 M N -0.009 119.639 119.600 0.079 0.000 2.200 94 M HA 0.018 4.498 4.480 -0.001 0.000 0.265 94 M C 2.588 178.912 176.300 0.040 0.000 1.066 94 M CA 1.174 56.516 55.300 0.069 0.000 1.127 94 M CB -1.104 31.533 32.600 0.061 0.000 1.379 94 M HN 0.375 nan 8.290 nan 0.000 0.420 95 A N 0.430 123.248 122.820 -0.004 0.000 1.902 95 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 95 A C 2.337 179.869 177.584 -0.086 0.000 1.181 95 A CA 1.340 53.352 52.037 -0.041 0.000 0.623 95 A CB -0.943 18.019 19.000 -0.063 0.000 0.818 95 A HN 0.471 nan 8.150 nan 0.000 0.443 96 L N -0.648 120.496 121.223 -0.132 0.000 2.046 96 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 96 L C 2.534 179.455 176.870 0.085 0.000 1.077 96 L CA 1.062 55.791 54.840 -0.184 0.000 0.747 96 L CB -0.690 41.199 42.059 -0.284 0.000 0.896 96 L HN 0.243 nan 8.230 nan 0.000 0.432 97 V N -0.201 119.816 119.914 0.172 0.000 2.282 97 V HA -0.358 3.762 4.120 -0.001 0.000 0.249 97 V C 2.532 178.649 176.094 0.038 0.000 1.057 97 V CA 2.207 64.612 62.300 0.176 0.000 1.032 97 V CB -0.469 31.452 31.823 0.163 0.000 0.645 97 V HN 0.474 nan 8.190 nan 0.000 0.447 98 Q N -0.248 119.566 119.800 0.024 0.000 2.079 98 Q HA -0.134 4.205 4.340 -0.001 0.000 0.200 98 Q C 2.007 178.003 176.000 -0.007 0.000 0.974 98 Q CA 1.803 57.609 55.803 0.005 0.000 0.840 98 Q CB -0.412 28.333 28.738 0.011 0.000 0.898 98 Q HN 0.639 nan 8.270 nan 0.000 0.430 99 L N 0.476 121.688 121.223 -0.019 0.000 2.046 99 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 99 L C 2.618 179.491 176.870 0.004 0.000 1.077 99 L CA 1.526 56.359 54.840 -0.010 0.000 0.747 99 L CB -0.670 41.361 42.059 -0.047 0.000 0.896 99 L HN 0.330 nan 8.230 nan 0.000 0.432 100 E N 0.995 121.190 120.200 -0.008 0.000 2.051 100 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 100 E C 2.306 178.853 176.600 -0.089 0.000 0.991 100 E CA 1.489 57.849 56.400 -0.067 0.000 0.799 100 E CB -0.019 29.530 29.700 -0.252 0.000 0.748 100 E HN 0.383 nan 8.360 nan 0.000 0.449 101 R N 0.022 120.471 120.500 -0.084 0.000 2.105 101 R HA -0.127 4.212 4.340 -0.001 0.000 0.239 101 R C 2.303 178.586 176.300 -0.028 0.000 1.135 101 R CA 1.603 57.665 56.100 -0.064 0.000 0.967 101 R CB -0.326 29.947 30.300 -0.045 0.000 0.861 101 R HN 0.225 nan 8.270 nan 0.000 0.442 102 V N -2.799 117.111 119.914 -0.007 0.000 3.577 102 V HA 0.395 4.515 4.120 -0.001 0.000 0.294 102 V C 0.900 177.009 176.094 0.025 0.000 1.317 102 V CA 0.546 62.854 62.300 0.015 0.000 1.169 102 V CB 0.047 31.889 31.823 0.031 0.000 1.011 102 V HN 0.449 nan 8.190 nan 0.000 0.426 103 G N 0.758 109.568 108.800 0.016 0.000 2.143 103 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.249 103 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.249 103 G C 0.372 175.302 174.900 0.050 0.000 0.981 103 G CA 0.517 45.634 45.100 0.028 0.000 0.665 103 G HN 0.563 nan 8.290 nan 0.000 0.528 104 L N -0.620 120.638 121.223 0.059 0.000 2.607 104 L HA 0.522 4.861 4.340 -0.001 0.000 0.228 104 L C 0.958 177.907 176.870 0.132 0.000 1.123 104 L CA 0.187 55.076 54.840 0.082 0.000 0.890 104 L CB 0.544 42.645 42.059 0.070 0.000 1.103 104 L HN 0.348 nan 8.230 nan 0.000 0.468 105 L N -0.547 120.757 121.223 0.134 0.000 2.404 105 L HA 0.337 4.676 4.340 -0.001 0.000 0.272 105 L C 0.772 177.736 176.870 0.157 0.000 0.980 105 L CA -0.512 54.452 54.840 0.206 0.000 0.836 105 L CB 1.694 43.877 42.059 0.206 0.000 1.238 105 L HN -0.103 nan 8.230 nan 0.000 0.408 106 R N 4.134 124.735 120.500 0.169 0.000 2.080 106 R HA 0.229 4.568 4.340 -0.001 0.000 0.222 106 R C -0.638 175.836 176.300 0.289 0.000 1.107 106 R CA 1.294 57.496 56.100 0.171 0.000 0.980 106 R CB 0.174 30.553 30.300 0.132 0.000 0.879 106 R HN 0.543 nan 8.270 nan 0.000 0.439 107 F N -1.167 118.833 119.950 0.083 0.000 2.678 107 F HA 0.437 4.964 4.527 -0.000 0.000 0.308 107 F C -2.019 173.797 175.800 0.026 0.000 1.118 107 F CA -1.388 56.651 58.000 0.065 0.000 0.959 107 F CB 1.643 40.644 39.000 0.001 0.000 1.305 107 F HN -0.154 nan 8.300 nan 0.000 0.443 108 L N 5.156 126.012 121.223 -0.611 0.000 2.372 108 L HA 0.728 5.067 4.340 -0.001 0.000 0.273 108 L C -1.764 174.773 176.870 -0.555 0.000 0.989 108 L CA -0.594 53.915 54.840 -0.551 0.000 0.841 108 L CB 1.475 42.987 42.059 -0.912 0.000 1.225 108 L HN 0.338 nan 8.230 nan 0.000 0.414 109 V N 4.058 123.789 119.914 -0.305 0.000 2.347 109 V HA 0.634 4.754 4.120 -0.001 0.000 0.280 109 V C 0.125 176.146 176.094 -0.121 0.000 1.021 109 V CA -0.253 61.965 62.300 -0.136 0.000 0.847 109 V CB 1.247 33.062 31.823 -0.014 0.000 0.990 109 V HN 0.841 nan 8.190 nan 0.000 0.444 110 S N 3.116 118.745 115.700 -0.119 0.000 2.513 110 S HA 0.430 4.900 4.470 -0.001 0.000 0.299 110 S C 0.379 174.923 174.600 -0.092 0.000 1.087 110 S CA -0.557 57.611 58.200 -0.053 0.000 1.012 110 S CB 2.077 65.298 63.200 0.035 0.000 1.044 110 S HN 0.778 nan 8.310 nan 0.000 0.485 111 Q N 1.655 121.406 119.800 -0.081 0.000 2.392 111 Q HA 0.190 4.530 4.340 -0.001 0.000 0.203 111 Q C -0.347 175.672 176.000 0.033 0.000 0.917 111 Q CA 0.093 55.770 55.803 -0.210 0.000 0.939 111 Q CB 0.171 28.869 28.738 -0.066 0.000 1.063 111 Q HN 0.529 nan 8.270 nan 0.000 0.516 112 N N 0.678 119.430 118.700 0.087 0.000 2.497 112 N HA -0.013 4.726 4.740 -0.001 0.000 0.271 112 N C 0.609 176.190 175.510 0.119 0.000 1.142 112 N CA 0.042 53.177 53.050 0.141 0.000 0.965 112 N CB 1.600 40.158 38.487 0.117 0.000 1.077 112 N HN -0.011 nan 8.380 nan 0.000 0.462 113 V N -1.314 118.678 119.914 0.129 0.000 3.647 113 V HA 0.056 4.176 4.120 -0.001 0.000 0.279 113 V C 0.967 177.051 176.094 -0.017 0.000 1.314 113 V CA 0.279 62.611 62.300 0.053 0.000 1.125 113 V CB -0.426 31.408 31.823 0.019 0.000 0.907 113 V HN 0.509 nan 8.190 nan 0.000 0.434 114 D N 1.338 121.782 120.400 0.072 0.000 2.371 114 D HA 0.116 4.755 4.640 -0.001 0.000 0.221 114 D C 1.799 178.230 176.300 0.219 0.000 0.986 114 D CA 0.891 54.976 54.000 0.141 0.000 0.899 114 D CB -0.372 40.604 40.800 0.294 0.000 0.902 114 D HN 0.829 nan 8.370 nan 0.000 0.530 115 G N 0.060 108.953 108.800 0.155 0.000 2.189 115 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.267 115 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.267 115 G C 0.970 175.815 174.900 -0.091 0.000 0.975 115 G CA 0.617 45.785 45.100 0.112 0.000 0.644 115 G HN 0.452 nan 8.290 nan 0.000 0.537 116 L N -0.533 120.610 121.223 -0.134 0.000 2.179 116 L HA 0.063 4.403 4.340 -0.001 0.000 0.208 116 L C 2.695 179.412 176.870 -0.256 0.000 1.096 116 L CA 1.054 55.683 54.840 -0.351 0.000 0.779 116 L CB -0.449 41.196 42.059 -0.689 0.000 0.922 116 L HN 0.267 nan 8.230 nan 0.000 0.443 117 H N -0.371 118.686 119.070 -0.023 0.000 2.290 117 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 117 H C 2.425 177.767 175.328 0.024 0.000 1.087 117 H CA 1.838 57.878 56.048 -0.013 0.000 1.291 117 H CB -0.397 29.276 29.762 -0.149 0.000 1.369 117 H HN 0.104 nan 8.280 nan 0.000 0.492 118 V N 1.159 121.149 119.914 0.127 0.000 2.255 118 V HA -0.286 3.834 4.120 -0.001 0.000 0.247 118 V C 2.549 178.682 176.094 0.065 0.000 1.051 118 V CA 2.116 64.471 62.300 0.092 0.000 1.018 118 V CB -0.443 31.407 31.823 0.046 0.000 0.641 118 V HN 0.331 nan 8.190 nan 0.000 0.445 119 R N 0.921 121.412 120.500 -0.016 0.000 2.152 119 R HA -0.114 4.226 4.340 -0.001 0.000 0.232 119 R C 2.416 178.878 176.300 0.271 0.000 1.117 119 R CA 1.370 57.501 56.100 0.053 0.000 0.981 119 R CB -0.533 29.728 30.300 -0.065 0.000 0.870 119 R HN 0.710 nan 8.270 nan 0.000 0.451 120 S N -0.498 115.277 115.700 0.125 0.000 2.507 120 S HA -0.013 4.457 4.470 -0.001 0.000 0.235 120 S C 1.510 176.291 174.600 0.301 0.000 0.988 120 S CA 0.737 59.054 58.200 0.195 0.000 0.944 120 S CB 0.053 63.297 63.200 0.073 0.000 0.762 120 S HN 0.529 nan 8.310 nan 0.000 0.526 121 G N 0.101 109.036 108.800 0.226 0.000 2.141 121 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.231 121 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.231 121 G C -0.179 174.792 174.900 0.119 0.000 0.984 121 G CA -0.053 45.134 45.100 0.145 0.000 0.660 121 G HN 0.599 nan 8.290 nan 0.000 0.525 122 F N 3.423 123.393 119.950 0.034 0.000 2.484 122 F HA 0.519 5.045 4.527 -0.001 0.000 0.360 122 F C -1.382 174.397 175.800 -0.035 0.000 1.101 122 F CA -1.985 56.007 58.000 -0.013 0.000 1.251 122 F CB 0.901 39.888 39.000 -0.023 0.000 1.132 122 F HN -0.007 nan 8.300 nan 0.000 0.570 123 P HA 0.086 nan 4.420 nan 0.000 0.271 123 P C -0.154 177.119 177.300 -0.045 0.000 1.233 123 P CA 0.066 63.026 63.100 -0.234 0.000 0.764 123 P CB 0.723 32.215 31.700 -0.347 0.000 0.825 124 R N 2.513 123.030 120.500 0.027 0.000 2.152 124 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 124 R C 1.359 177.691 176.300 0.053 0.000 1.117 124 R CA 1.698 57.836 56.100 0.064 0.000 0.981 124 R CB -0.346 29.982 30.300 0.047 0.000 0.870 124 R HN 0.580 nan 8.270 nan 0.000 0.451 125 D N 0.368 120.788 120.400 0.034 0.000 2.363 125 D HA -0.107 4.532 4.640 -0.001 0.000 0.226 125 D C 0.704 177.085 176.300 0.137 0.000 1.020 125 D CA 0.774 54.820 54.000 0.077 0.000 0.892 125 D CB 0.017 40.846 40.800 0.049 0.000 0.900 125 D HN 0.134 nan 8.370 nan 0.000 0.531 126 K N -0.384 120.040 120.400 0.041 0.000 2.455 126 K HA 0.223 4.542 4.320 -0.001 0.000 0.206 126 K C -0.399 175.861 176.600 -0.567 0.000 1.027 126 K CA -0.511 55.745 56.287 -0.051 0.000 1.113 126 K CB 0.862 33.345 32.500 -0.029 0.000 0.850 126 K HN 0.032 nan 8.250 nan 0.000 0.503 127 L N 0.676 121.680 121.223 -0.365 0.000 2.385 127 L HA 0.545 4.885 4.340 -0.001 0.000 0.273 127 L C -1.474 175.254 176.870 -0.236 0.000 0.990 127 L CA -0.760 53.821 54.840 -0.432 0.000 0.821 127 L CB 1.671 43.657 42.059 -0.121 0.000 1.279 127 L HN 0.012 nan 8.230 nan 0.000 0.412 128 A N 4.190 126.885 122.820 -0.208 0.000 2.303 128 A HA 0.671 4.991 4.320 -0.001 0.000 0.320 128 A C -0.570 176.999 177.584 -0.025 0.000 1.192 128 A CA -0.509 51.559 52.037 0.051 0.000 0.821 128 A CB 0.434 19.582 19.000 0.248 0.000 1.188 128 A HN 0.730 nan 8.150 nan 0.000 0.492 129 E N 3.618 123.820 120.200 0.003 0.000 2.167 129 E HA 0.219 4.568 4.350 -0.001 0.000 0.247 129 E C 0.291 176.884 176.600 -0.012 0.000 0.961 129 E CA -0.254 56.142 56.400 -0.007 0.000 0.797 129 E CB 0.713 30.429 29.700 0.026 0.000 1.182 129 E HN 0.714 nan 8.360 nan 0.000 0.437 130 L N 0.753 121.923 121.223 -0.088 0.000 2.191 130 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 130 L C 1.367 178.226 176.870 -0.018 0.000 1.103 130 L CA 1.351 56.127 54.840 -0.106 0.000 0.769 130 L CB -0.399 41.523 42.059 -0.228 0.000 0.908 130 L HN 0.562 nan 8.230 nan 0.000 0.438 131 H N -1.145 117.937 119.070 0.021 0.000 2.594 131 H HA 0.380 4.936 4.556 -0.001 0.000 0.279 131 H C 0.971 176.300 175.328 0.002 0.000 1.042 131 H CA -0.030 56.017 56.048 -0.001 0.000 1.177 131 H CB 0.643 30.391 29.762 -0.024 0.000 1.524 131 H HN 0.342 nan 8.280 nan 0.000 0.537 132 G N 1.300 110.162 108.800 0.104 0.000 2.566 132 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.599 132 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.599 132 G C -1.471 173.465 174.900 0.059 0.000 1.292 132 G CA -0.620 44.522 45.100 0.069 0.000 0.922 132 G HN 0.354 nan 8.290 nan 0.000 0.514 133 N N -0.181 118.547 118.700 0.048 0.000 2.454 133 N HA 0.363 5.103 4.740 -0.001 0.000 0.291 133 N C 1.454 176.977 175.510 0.022 0.000 1.079 133 N CA -0.827 52.262 53.050 0.065 0.000 0.893 133 N CB 1.335 39.886 38.487 0.107 0.000 1.512 133 N HN 0.411 nan 8.380 nan 0.000 0.497 134 M N 2.252 121.801 119.600 -0.085 0.000 2.337 134 M HA -0.065 4.415 4.480 -0.001 0.000 0.261 134 M C 0.470 176.563 176.300 -0.345 0.000 1.067 134 M CA 1.369 56.462 55.300 -0.345 0.000 1.074 134 M CB -0.689 31.428 32.600 -0.805 0.000 1.395 134 M HN 0.507 nan 8.290 nan 0.000 0.431 135 F N -1.194 118.712 119.950 -0.073 0.000 2.695 135 F HA 0.143 4.669 4.527 -0.001 0.000 0.303 135 F C 0.734 176.545 175.800 0.018 0.000 1.091 135 F CA -0.259 57.731 58.000 -0.016 0.000 1.300 135 F CB 0.274 39.277 39.000 0.005 0.000 1.071 135 F HN -0.319 nan 8.300 nan 0.000 0.578 136 V N 2.117 122.133 119.914 0.171 0.000 2.398 136 V HA 0.250 4.370 4.120 -0.001 0.000 0.286 136 V C -0.141 176.016 176.094 0.106 0.000 1.026 136 V CA -0.908 61.478 62.300 0.144 0.000 0.868 136 V CB 1.293 33.189 31.823 0.122 0.000 0.982 136 V HN 0.186 nan 8.190 nan 0.000 0.443 137 E N 3.873 124.154 120.200 0.135 0.000 2.221 137 E HA 0.762 5.112 4.350 -0.001 0.000 0.268 137 E C -0.919 175.792 176.600 0.186 0.000 0.933 137 E CA -0.910 55.560 56.400 0.117 0.000 0.809 137 E CB 2.932 32.672 29.700 0.067 0.000 1.190 137 E HN 0.630 nan 8.360 nan 0.000 0.406 138 E N 1.240 121.525 120.200 0.142 0.000 2.272 138 E HA 0.246 4.595 4.350 -0.001 0.000 0.269 138 E C -1.533 175.147 176.600 0.133 0.000 0.877 138 E CA -0.973 55.519 56.400 0.154 0.000 0.755 138 E CB 2.129 31.887 29.700 0.097 0.000 1.192 138 E HN 0.668 nan 8.360 nan 0.000 0.422 139 C N 4.324 123.724 119.300 0.166 0.000 2.555 139 C HA 0.437 4.897 4.460 -0.001 0.000 0.385 139 C C 1.720 176.757 174.990 0.078 0.000 1.296 139 C CA 0.285 59.378 59.018 0.125 0.000 1.757 139 C CB -1.016 26.825 27.740 0.168 0.000 2.445 139 C HN 0.855 nan 8.230 nan 0.000 0.571 140 A N 4.878 127.732 122.820 0.056 0.000 1.940 140 A HA -0.031 4.289 4.320 -0.001 0.000 0.219 140 A C 2.218 179.825 177.584 0.039 0.000 1.176 140 A CA 2.515 54.578 52.037 0.042 0.000 0.631 140 A CB -0.622 18.398 19.000 0.032 0.000 0.814 140 A HN 1.080 nan 8.150 nan 0.000 0.446 141 K N -0.633 119.791 120.400 0.041 0.000 1.995 141 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 141 K C 2.167 178.790 176.600 0.038 0.000 1.041 141 K CA 1.700 58.008 56.287 0.036 0.000 0.942 141 K CB -1.739 30.781 32.500 0.034 0.000 0.731 141 K HN 1.201 nan 8.250 nan 0.000 0.439 142 C N -0.884 118.444 119.300 0.048 0.000 2.906 142 C HA 0.517 4.977 4.460 -0.001 0.000 0.274 142 C C 1.047 176.060 174.990 0.039 0.000 1.257 142 C CA 0.248 59.291 59.018 0.041 0.000 1.695 142 C CB -0.903 26.864 27.740 0.044 0.000 1.958 142 C HN 0.677 nan 8.230 nan 0.000 0.619 143 K N 1.127 121.557 120.400 0.050 0.000 3.274 143 K HA -0.176 4.144 4.320 -0.001 0.000 0.300 143 K C 0.313 176.934 176.600 0.035 0.000 1.230 143 K CA 1.152 57.467 56.287 0.045 0.000 0.884 143 K CB -2.440 30.079 32.500 0.032 0.000 1.242 143 K HN 0.876 nan 8.250 nan 0.000 0.467 144 T N -0.901 113.673 114.554 0.034 0.000 2.918 144 T HA 0.265 4.615 4.350 -0.001 0.000 0.302 144 T C 0.173 174.847 174.700 -0.044 0.000 1.045 144 T CA -0.541 61.532 62.100 -0.045 0.000 1.114 144 T CB 1.529 70.330 68.868 -0.113 0.000 0.965 144 T HN 0.168 nan 8.240 nan 0.000 0.540 145 Q N 1.072 120.781 119.800 -0.151 0.000 2.309 145 Q HA 0.446 4.785 4.340 -0.001 0.000 0.264 145 Q C -1.523 174.330 176.000 -0.244 0.000 1.008 145 Q CA -0.776 54.991 55.803 -0.060 0.000 0.853 145 Q CB 1.909 30.645 28.738 -0.003 0.000 1.314 145 Q HN 0.738 nan 8.270 nan 0.000 0.448 146 Y N 0.096 120.420 120.300 0.039 0.000 2.341 146 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 146 Y C -0.318 175.616 175.900 0.057 0.000 0.965 146 Y CA -0.919 57.206 58.100 0.042 0.000 1.108 146 Y CB 1.546 40.029 38.460 0.038 0.000 1.180 146 Y HN 0.274 nan 8.280 nan 0.000 0.458 147 V N 5.818 125.834 119.914 0.169 0.000 2.334 147 V HA 0.419 4.539 4.120 -0.001 0.000 0.267 147 V C 0.038 176.230 176.094 0.164 0.000 1.040 147 V CA -0.848 61.539 62.300 0.145 0.000 0.866 147 V CB 0.206 32.077 31.823 0.080 0.000 1.019 147 V HN 0.634 nan 8.190 nan 0.000 0.468 148 R N 2.913 123.540 120.500 0.211 0.000 2.532 148 R HA 0.296 4.635 4.340 -0.001 0.000 0.272 148 R C 0.827 177.283 176.300 0.261 0.000 1.032 148 R CA -0.668 55.556 56.100 0.206 0.000 1.089 148 R CB 1.026 31.432 30.300 0.176 0.000 1.098 148 R HN 0.792 nan 8.270 nan 0.000 0.526 149 D N -0.941 119.580 120.400 0.202 0.000 2.347 149 D HA -0.033 4.606 4.640 -0.001 0.000 0.215 149 D C -0.209 176.297 176.300 0.344 0.000 0.976 149 D CA 0.659 54.782 54.000 0.205 0.000 0.884 149 D CB 0.249 41.120 40.800 0.118 0.000 0.915 149 D HN 0.215 nan 8.370 nan 0.000 0.526 150 T N 0.079 114.830 114.554 0.327 0.000 2.916 150 T HA 0.467 4.817 4.350 -0.001 0.000 0.292 150 T C -0.259 174.419 174.700 -0.037 0.000 1.055 150 T CA -0.685 61.536 62.100 0.203 0.000 1.009 150 T CB 2.468 71.391 68.868 0.091 0.000 1.118 150 T HN 0.087 nan 8.240 nan 0.000 0.497 151 V N 1.837 121.527 119.914 -0.372 0.000 2.763 151 V HA 0.164 4.284 4.120 -0.001 0.000 0.306 151 V C 1.784 177.741 176.094 -0.230 0.000 1.059 151 V CA 0.022 61.988 62.300 -0.557 0.000 1.138 151 V CB 0.043 31.557 31.823 -0.516 0.000 0.940 151 V HN 0.846 nan 8.190 nan 0.000 0.489 152 V N 1.350 121.152 119.914 -0.186 0.000 2.626 152 V HA 0.320 4.440 4.120 -0.001 0.000 0.252 152 V C 1.859 177.912 176.094 -0.068 0.000 1.067 152 V CA 1.795 64.046 62.300 -0.082 0.000 1.081 152 V CB -0.893 30.904 31.823 -0.044 0.000 0.686 152 V HN 2.289 nan 8.190 nan 0.000 0.468 153 G N 0.229 108.979 108.800 -0.084 0.000 2.316 153 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.203 153 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.203 153 G C 0.388 175.262 174.900 -0.043 0.000 0.999 153 G CA 0.495 45.560 45.100 -0.057 0.000 0.649 153 G HN 1.291 nan 8.290 nan 0.000 0.489 154 T N -1.124 113.405 114.554 -0.041 0.000 2.916 154 T HA 0.832 5.182 4.350 -0.001 0.000 0.292 154 T C -0.390 174.295 174.700 -0.025 0.000 1.064 154 T CA -0.720 61.366 62.100 -0.023 0.000 1.011 154 T CB 2.399 71.260 68.868 -0.011 0.000 1.152 154 T HN 0.431 nan 8.240 nan 0.000 0.510 155 M N 0.748 120.345 119.600 -0.005 0.000 2.433 155 M HA 0.614 5.094 4.480 -0.001 0.000 0.290 155 M C 0.449 176.761 176.300 0.021 0.000 1.173 155 M CA -0.563 54.738 55.300 0.001 0.000 0.905 155 M CB 2.434 35.039 32.600 0.008 0.000 1.692 155 M HN 1.290 nan 8.290 nan 0.000 0.462 156 G N 1.863 110.676 108.800 0.022 0.000 2.145 156 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.176 156 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.176 156 G C 0.065 174.983 174.900 0.030 0.000 1.013 156 G CA -0.281 44.839 45.100 0.034 0.000 0.689 156 G HN 0.906 nan 8.290 nan 0.000 0.506 157 L N -1.909 119.328 121.223 0.024 0.000 3.717 157 L HA -0.207 4.132 4.340 -0.001 0.000 0.414 157 L C 1.027 177.911 176.870 0.023 0.000 1.228 157 L CA 1.549 56.404 54.840 0.025 0.000 0.918 157 L CB -1.561 40.516 42.059 0.030 0.000 1.865 157 L HN 0.537 nan 8.230 nan 0.000 0.922 158 K N 0.463 120.874 120.400 0.018 0.000 2.090 158 K HA 0.750 5.070 4.320 -0.001 0.000 0.249 158 K C 0.695 177.301 176.600 0.010 0.000 0.995 158 K CA -0.095 56.201 56.287 0.015 0.000 0.914 158 K CB 1.104 33.612 32.500 0.014 0.000 1.057 158 K HN 0.219 nan 8.250 nan 0.000 0.462 159 A N 0.825 123.649 122.820 0.008 0.000 2.477 159 A HA 0.048 4.367 4.320 -0.001 0.000 0.246 159 A C 1.053 178.634 177.584 -0.005 0.000 1.078 159 A CA 0.092 52.130 52.037 0.002 0.000 0.770 159 A CB -0.096 18.905 19.000 0.001 0.000 1.011 159 A HN 0.861 nan 8.150 nan 0.000 0.494 160 T N -0.779 113.767 114.554 -0.012 0.000 3.037 160 T HA 0.426 4.776 4.350 -0.001 0.000 0.251 160 T C 1.315 176.000 174.700 -0.024 0.000 1.079 160 T CA 1.055 63.143 62.100 -0.020 0.000 1.067 160 T CB 0.223 69.075 68.868 -0.026 0.000 0.948 160 T HN 2.317 nan 8.240 nan 0.000 0.496 161 G N 0.987 109.772 108.800 -0.024 0.000 2.201 161 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.212 161 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.212 161 G C 0.118 174.997 174.900 -0.036 0.000 0.994 161 G CA -0.322 44.763 45.100 -0.025 0.000 0.644 161 G HN 0.671 nan 8.290 nan 0.000 0.508 162 R N -0.677 119.792 120.500 -0.051 0.000 2.720 162 R HA 0.815 5.155 4.340 -0.001 0.000 0.272 162 R C -0.770 175.479 176.300 -0.085 0.000 0.991 162 R CA -0.716 55.338 56.100 -0.077 0.000 1.010 162 R CB 1.122 31.354 30.300 -0.113 0.000 1.141 162 R HN 0.084 nan 8.270 nan 0.000 0.494 163 L N 0.502 121.668 121.223 -0.096 0.000 2.341 163 L HA 0.409 4.749 4.340 -0.001 0.000 0.267 163 L C -0.225 176.578 176.870 -0.113 0.000 1.009 163 L CA -0.462 54.332 54.840 -0.076 0.000 0.819 163 L CB 1.612 43.648 42.059 -0.039 0.000 1.323 163 L HN 0.681 nan 8.230 nan 0.000 0.425 164 C N 0.589 119.855 119.300 -0.057 0.000 2.741 164 C HA 0.296 4.756 4.460 -0.001 0.000 0.403 164 C C 1.693 176.702 174.990 0.032 0.000 1.282 164 C CA 0.632 59.650 59.018 -0.000 0.000 2.053 164 C CB 0.092 27.899 27.740 0.112 0.000 2.731 164 C HN 0.980 nan 8.230 nan 0.000 0.680 165 T N 0.859 115.494 114.554 0.134 0.000 3.043 165 T HA 0.466 4.815 4.350 -0.001 0.000 0.272 165 T C 0.658 175.436 174.700 0.129 0.000 0.990 165 T CA 0.713 62.882 62.100 0.115 0.000 0.897 165 T CB -1.124 67.814 68.868 0.117 0.000 1.111 165 T HN 2.417 nan 8.240 nan 0.000 0.529 176 R N 0.416 120.936 120.500 0.033 0.000 3.758 176 R HA 0.005 4.345 4.340 -0.001 0.000 0.299 176 R C 1.005 177.314 176.300 0.015 0.000 1.182 176 R CA 2.282 58.393 56.100 0.018 0.000 0.809 176 R CB -3.040 27.267 30.300 0.012 0.000 1.249 176 R HN 2.407 nan 8.270 nan 0.000 0.497 177 G N -0.703 108.113 108.800 0.027 0.000 2.634 177 G HA2 0.443 4.402 3.960 -0.001 0.000 0.255 177 G HA3 0.443 4.402 3.960 -0.001 0.000 0.255 177 G C -0.083 174.825 174.900 0.013 0.000 1.205 177 G CA -0.259 44.856 45.100 0.025 0.000 0.884 177 G HN 0.650 nan 8.290 nan 0.000 0.549 178 E N -0.131 120.077 120.200 0.013 0.000 2.257 178 E HA 0.126 4.476 4.350 -0.001 0.000 0.278 178 E C -0.089 176.516 176.600 0.009 0.000 1.049 178 E CA 0.071 56.473 56.400 0.004 0.000 0.876 178 E CB 0.974 30.678 29.700 0.008 0.000 1.035 178 E HN 0.189 nan 8.360 nan 0.000 0.419 179 L N 4.473 125.688 121.223 -0.012 0.000 2.326 179 L HA 0.417 4.757 4.340 -0.001 0.000 0.278 179 L C 0.358 177.230 176.870 0.002 0.000 1.092 179 L CA -0.232 54.604 54.840 -0.007 0.000 0.810 179 L CB 0.686 42.701 42.059 -0.072 0.000 1.153 179 L HN 0.351 nan 8.230 nan 0.000 0.439 180 R N 0.542 121.056 120.500 0.023 0.000 2.725 180 R HA 0.320 4.659 4.340 -0.001 0.000 0.277 180 R C -1.110 175.207 176.300 0.028 0.000 0.987 180 R CA -1.033 55.080 56.100 0.021 0.000 0.901 180 R CB 1.934 32.249 30.300 0.026 0.000 1.207 180 R HN 0.712 nan 8.270 nan 0.000 0.463 181 D N -0.323 120.087 120.400 0.016 0.000 2.352 181 D HA -0.026 4.613 4.640 -0.001 0.000 0.238 181 D C 0.606 176.922 176.300 0.025 0.000 1.286 181 D CA -0.178 53.830 54.000 0.014 0.000 0.923 181 D CB 0.643 41.439 40.800 -0.006 0.000 1.146 181 D HN 0.601 nan 8.370 nan 0.000 0.471 182 T N -2.790 111.779 114.554 0.024 0.000 3.145 182 T HA 0.229 4.579 4.350 -0.001 0.000 0.281 182 T C 0.468 175.185 174.700 0.028 0.000 1.003 182 T CA -0.583 61.538 62.100 0.035 0.000 0.901 182 T CB -0.081 68.816 68.868 0.048 0.000 1.112 182 T HN 0.296 nan 8.240 nan 0.000 0.535 183 I N 3.585 124.161 120.570 0.010 0.000 2.347 183 I HA 0.283 4.453 4.170 -0.001 0.000 0.294 183 I C 0.565 176.685 176.117 0.006 0.000 1.090 183 I CA -1.370 59.932 61.300 0.003 0.000 1.314 183 I CB -0.072 37.915 38.000 -0.022 0.000 1.423 183 I HN 0.312 nan 8.210 nan 0.000 0.503 184 L N 5.465 126.691 121.223 0.005 0.000 2.490 184 L HA 0.079 4.419 4.340 -0.001 0.000 0.274 184 L C 0.861 177.700 176.870 -0.052 0.000 1.201 184 L CA 0.253 55.084 54.840 -0.014 0.000 0.869 184 L CB 0.220 42.265 42.059 -0.023 0.000 1.123 184 L HN 0.519 nan 8.230 nan 0.000 0.484 185 D N 1.280 121.673 120.400 -0.011 0.000 2.466 185 D HA 0.064 4.704 4.640 -0.001 0.000 0.262 185 D C 0.636 176.933 176.300 -0.005 0.000 1.177 185 D CA -0.347 53.662 54.000 0.014 0.000 1.035 185 D CB 0.853 41.723 40.800 0.117 0.000 1.105 185 D HN 0.346 nan 8.370 nan 0.000 0.551 186 W N 0.129 121.426 121.300 -0.004 0.000 2.321 186 W HA -0.131 4.529 4.660 -0.001 0.000 0.306 186 W C 2.462 178.965 176.519 -0.026 0.000 1.217 186 W CA 1.886 59.214 57.345 -0.027 0.000 1.257 186 W CB -0.867 28.574 29.460 -0.032 0.000 1.145 186 W HN 0.616 nan 8.180 nan 0.000 0.509 187 E N 0.382 120.715 120.200 0.221 0.000 2.478 187 E HA -0.060 4.289 4.350 -0.001 0.000 0.198 187 E C 0.298 176.945 176.600 0.077 0.000 1.046 187 E CA 1.073 57.547 56.400 0.124 0.000 0.870 187 E CB -0.584 29.175 29.700 0.099 0.000 0.818 187 E HN 0.141 nan 8.360 nan 0.000 0.527 188 D N 0.588 121.025 120.400 0.061 0.000 2.210 188 D HA 0.280 4.920 4.640 -0.001 0.000 0.249 188 D C 0.200 176.521 176.300 0.035 0.000 1.062 188 D CA 0.105 54.130 54.000 0.041 0.000 0.891 188 D CB 1.689 42.508 40.800 0.032 0.000 1.186 188 D HN 0.368 nan 8.370 nan 0.000 0.432 189 S N 1.227 116.950 115.700 0.038 0.000 2.617 189 S HA 0.365 4.835 4.470 -0.001 0.000 0.269 189 S C 0.199 174.828 174.600 0.048 0.000 1.292 189 S CA -0.869 57.355 58.200 0.040 0.000 1.010 189 S CB 0.879 64.101 63.200 0.036 0.000 0.944 189 S HN 0.217 nan 8.310 nan 0.000 0.536 190 L N 2.102 123.360 121.223 0.059 0.000 2.452 190 L HA 0.368 4.707 4.340 -0.001 0.000 0.267 190 L C -1.943 174.963 176.870 0.061 0.000 1.188 190 L CA -1.684 53.202 54.840 0.076 0.000 0.821 190 L CB -0.723 41.390 42.059 0.090 0.000 1.102 190 L HN 0.537 nan 8.230 nan 0.000 0.470 191 P HA -0.043 nan 4.420 nan 0.000 0.260 191 P C -0.141 177.187 177.300 0.047 0.000 1.185 191 P CA 0.140 63.272 63.100 0.053 0.000 0.763 191 P CB 0.524 32.258 31.700 0.056 0.000 0.776 192 D N 2.829 123.253 120.400 0.039 0.000 2.117 192 D HA -0.149 4.491 4.640 -0.001 0.000 0.197 192 D C 1.867 178.185 176.300 0.030 0.000 0.987 192 D CA 1.414 55.433 54.000 0.032 0.000 0.829 192 D CB 0.035 40.851 40.800 0.026 0.000 0.961 192 D HN 0.393 nan 8.370 nan 0.000 0.460 193 R N 0.288 120.808 120.500 0.034 0.000 2.090 193 R HA -0.093 4.247 4.340 -0.001 0.000 0.228 193 R C 1.540 177.868 176.300 0.047 0.000 1.110 193 R CA 1.306 57.426 56.100 0.034 0.000 0.973 193 R CB 0.124 30.446 30.300 0.037 0.000 0.869 193 R HN 0.036 nan 8.270 nan 0.000 0.440 194 D N 0.004 120.441 120.400 0.061 0.000 2.117 194 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 194 D C 1.619 177.964 176.300 0.075 0.000 0.982 194 D CA 0.771 54.823 54.000 0.087 0.000 0.828 194 D CB -0.072 40.774 40.800 0.077 0.000 0.967 194 D HN 0.071 nan 8.370 nan 0.000 0.464 195 L N 0.719 121.973 121.223 0.051 0.000 2.042 195 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 195 L C 2.022 178.902 176.870 0.016 0.000 1.076 195 L CA 1.724 56.588 54.840 0.040 0.000 0.749 195 L CB -0.770 41.312 42.059 0.037 0.000 0.893 195 L HN 0.024 nan 8.230 nan 0.000 0.432 196 A N -0.516 122.306 122.820 0.005 0.000 1.877 196 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 196 A C 2.248 179.792 177.584 -0.068 0.000 1.186 196 A CA 2.080 54.103 52.037 -0.023 0.000 0.620 196 A CB -0.948 18.042 19.000 -0.016 0.000 0.822 196 A HN 0.501 nan 8.150 nan 0.000 0.443 197 L N -0.820 120.358 121.223 -0.075 0.000 2.046 197 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 197 L C 3.105 179.745 176.870 -0.382 0.000 1.077 197 L CA 1.064 55.769 54.840 -0.225 0.000 0.747 197 L CB -0.638 41.343 42.059 -0.130 0.000 0.896 197 L HN 0.438 nan 8.230 nan 0.000 0.432 198 A N -0.068 122.681 122.820 -0.118 0.000 1.940 198 A HA -0.300 4.019 4.320 -0.001 0.000 0.219 198 A C 1.940 179.493 177.584 -0.052 0.000 1.176 198 A CA 2.281 54.310 52.037 -0.013 0.000 0.631 198 A CB -0.684 18.392 19.000 0.127 0.000 0.814 198 A HN 0.444 nan 8.150 nan 0.000 0.446 199 D N -0.989 119.380 120.400 -0.051 0.000 2.084 199 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 199 D C 2.019 178.273 176.300 -0.076 0.000 0.985 199 D CA 1.446 55.422 54.000 -0.040 0.000 0.826 199 D CB -0.123 40.660 40.800 -0.029 0.000 0.978 199 D HN 0.591 nan 8.370 nan 0.000 0.456 200 E N -0.350 119.777 120.200 -0.121 0.000 2.085 200 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 200 E C 1.945 178.449 176.600 -0.161 0.000 0.994 200 E CA 1.104 57.423 56.400 -0.136 0.000 0.801 200 E CB -0.148 29.458 29.700 -0.157 0.000 0.743 200 E HN 0.326 nan 8.360 nan 0.000 0.453 201 A N 0.434 123.097 122.820 -0.261 0.000 1.873 201 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 201 A C 2.381 179.919 177.584 -0.076 0.000 1.186 201 A CA 1.733 53.629 52.037 -0.236 0.000 0.616 201 A CB -0.520 18.200 19.000 -0.466 0.000 0.823 201 A HN 0.274 nan 8.150 nan 0.000 0.442 202 S N -0.265 115.420 115.700 -0.026 0.000 2.368 202 S HA -0.148 4.321 4.470 -0.001 0.000 0.225 202 S C 1.993 176.597 174.600 0.007 0.000 1.030 202 S CA 1.376 59.609 58.200 0.055 0.000 0.999 202 S CB -0.317 62.956 63.200 0.121 0.000 0.844 202 S HN 0.598 nan 8.310 nan 0.000 0.459 203 R N 1.340 121.826 120.500 -0.024 0.000 2.237 203 R HA 0.134 4.474 4.340 -0.001 0.000 0.219 203 R C 0.971 177.252 176.300 -0.032 0.000 1.080 203 R CA 0.776 56.856 56.100 -0.033 0.000 0.995 203 R CB -0.180 30.097 30.300 -0.039 0.000 0.875 203 R HN 0.367 nan 8.270 nan 0.000 0.462 204 N N 0.254 118.933 118.700 -0.035 0.000 2.205 204 N HA 0.094 4.833 4.740 -0.001 0.000 0.201 204 N C -0.182 175.316 175.510 -0.019 0.000 1.128 204 N CA 0.033 53.065 53.050 -0.031 0.000 0.867 204 N CB 0.880 39.342 38.487 -0.041 0.000 0.996 204 N HN 0.068 nan 8.380 nan 0.000 0.503 205 A N 1.333 124.146 122.820 -0.011 0.000 2.425 205 A HA 0.138 4.458 4.320 -0.001 0.000 0.249 205 A C 0.579 178.156 177.584 -0.013 0.000 1.084 205 A CA -0.170 51.864 52.037 -0.004 0.000 0.781 205 A CB 0.260 19.266 19.000 0.011 0.000 1.019 205 A HN 0.191 nan 8.150 nan 0.000 0.490 206 D N 0.164 120.556 120.400 -0.015 0.000 2.354 206 D HA 0.242 4.882 4.640 -0.001 0.000 0.209 206 D C -0.103 176.177 176.300 -0.033 0.000 1.015 206 D CA 0.082 54.070 54.000 -0.020 0.000 0.867 206 D CB 0.155 40.946 40.800 -0.014 0.000 0.933 206 D HN 0.251 nan 8.370 nan 0.000 0.520 207 L N 0.187 121.383 121.223 -0.044 0.000 2.482 207 L HA 0.514 4.854 4.340 -0.001 0.000 0.269 207 L C -1.475 175.337 176.870 -0.097 0.000 0.967 207 L CA -0.598 54.195 54.840 -0.078 0.000 0.851 207 L CB 2.244 44.241 42.059 -0.103 0.000 1.242 207 L HN -0.225 nan 8.230 nan 0.000 0.404 208 S N 5.689 121.345 115.700 -0.074 0.000 2.437 208 S HA 0.742 5.211 4.470 -0.001 0.000 0.305 208 S C -0.430 174.101 174.600 -0.115 0.000 1.109 208 S CA -0.313 57.868 58.200 -0.030 0.000 1.099 208 S CB 0.749 64.004 63.200 0.092 0.000 1.004 208 S HN 0.504 nan 8.310 nan 0.000 0.475 209 I N 3.209 123.647 120.570 -0.220 0.000 2.389 209 I HA 0.336 4.505 4.170 -0.001 0.000 0.288 209 I C 0.371 176.453 176.117 -0.058 0.000 0.999 209 I CA -0.508 60.622 61.300 -0.283 0.000 1.129 209 I CB 2.063 39.643 38.000 -0.699 0.000 1.288 209 I HN 0.541 nan 8.210 nan 0.000 0.444 210 T N 5.382 119.936 114.554 -0.001 0.000 2.867 210 T HA 0.796 5.146 4.350 -0.001 0.000 0.282 210 T C -0.672 174.065 174.700 0.063 0.000 1.000 210 T CA -0.679 61.463 62.100 0.069 0.000 1.042 210 T CB 1.215 70.090 68.868 0.012 0.000 0.973 210 T HN 0.403 nan 8.240 nan 0.000 0.465 211 L N 2.715 123.995 121.223 0.095 0.000 2.441 211 L HA 0.620 4.960 4.340 -0.001 0.000 0.270 211 L C 1.008 177.903 176.870 0.042 0.000 0.973 211 L CA -0.878 54.002 54.840 0.068 0.000 0.842 211 L CB 1.720 43.839 42.059 0.100 0.000 1.239 211 L HN 1.132 nan 8.230 nan 0.000 0.406 212 G N 1.340 110.151 108.800 0.019 0.000 2.273 212 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.280 212 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.280 212 G C 0.079 175.005 174.900 0.043 0.000 1.047 212 G CA 0.786 45.897 45.100 0.018 0.000 0.869 212 G HN 0.664 nan 8.290 nan 0.000 0.502 213 T N -1.349 113.232 114.554 0.045 0.000 2.881 213 T HA 0.627 4.977 4.350 -0.001 0.000 0.290 213 T C 1.494 176.221 174.700 0.046 0.000 1.000 213 T CA 0.720 62.857 62.100 0.062 0.000 0.978 213 T CB 1.279 70.191 68.868 0.074 0.000 0.997 213 T HN 1.009 nan 8.240 nan 0.000 0.443 214 S N 4.283 120.015 115.700 0.055 0.000 2.522 214 S HA 0.077 4.546 4.470 -0.001 0.000 0.227 214 S C 1.382 175.994 174.600 0.020 0.000 0.986 214 S CA 0.487 58.710 58.200 0.038 0.000 0.929 214 S CB -0.947 62.286 63.200 0.056 0.000 0.769 214 S HN 0.963 nan 8.310 nan 0.000 0.529 215 L N -0.490 120.756 121.223 0.038 0.000 4.232 215 L HA -0.266 4.073 4.340 -0.001 0.000 0.415 215 L C 1.374 178.244 176.870 -0.001 0.000 1.168 215 L CA 0.917 55.780 54.840 0.039 0.000 0.966 215 L CB -2.300 39.801 42.059 0.070 0.000 2.052 215 L HN 0.428 nan 8.230 nan 0.000 0.887 216 Q N -0.153 119.654 119.800 0.012 0.000 2.389 216 Q HA 0.153 4.493 4.340 -0.001 0.000 0.204 216 Q C 0.677 176.691 176.000 0.023 0.000 0.944 216 Q CA 0.493 56.298 55.803 0.003 0.000 0.908 216 Q CB 0.719 29.474 28.738 0.027 0.000 1.002 216 Q HN 0.446 nan 8.270 nan 0.000 0.493 217 I N 2.381 122.977 120.570 0.043 0.000 2.354 217 I HA 0.209 4.378 4.170 -0.001 0.000 0.292 217 I C 0.239 176.399 176.117 0.071 0.000 0.989 217 I CA -0.461 60.866 61.300 0.044 0.000 1.188 217 I CB 1.297 39.309 38.000 0.021 0.000 1.342 217 I HN 0.139 nan 8.210 nan 0.000 0.457 218 R N 8.257 128.794 120.500 0.061 0.000 2.573 218 R HA 0.559 4.899 4.340 -0.001 0.000 0.272 218 R C -2.122 174.222 176.300 0.074 0.000 1.009 218 R CA -1.171 54.970 56.100 0.069 0.000 1.059 218 R CB 0.968 31.303 30.300 0.057 0.000 1.112 218 R HN 0.258 nan 8.270 nan 0.000 0.517 219 P HA 0.041 nan 4.420 nan 0.000 0.245 219 P C 0.351 177.691 177.300 0.067 0.000 1.206 219 P CA 0.314 63.451 63.100 0.060 0.000 0.781 219 P CB 0.332 32.060 31.700 0.047 0.000 0.994 220 S N 1.121 116.878 115.700 0.094 0.000 2.368 220 S HA -0.158 4.311 4.470 -0.001 0.000 0.226 220 S C 2.334 176.975 174.600 0.069 0.000 1.044 220 S CA 1.816 60.066 58.200 0.083 0.000 1.062 220 S CB -1.674 61.596 63.200 0.116 0.000 0.931 220 S HN 0.356 nan 8.310 nan 0.000 0.440 221 G N 1.816 110.666 108.800 0.084 0.000 2.509 221 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.218 221 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.218 221 G C 1.194 176.161 174.900 0.112 0.000 1.124 221 G CA 0.432 45.589 45.100 0.094 0.000 0.776 221 G HN 0.438 nan 8.290 nan 0.000 0.547 222 N N 0.082 118.819 118.700 0.061 0.000 2.392 222 N HA 0.106 4.846 4.740 -0.001 0.000 0.177 222 N C 2.157 177.593 175.510 -0.123 0.000 1.066 222 N CA -0.024 53.011 53.050 -0.024 0.000 0.895 222 N CB 0.045 38.534 38.487 0.004 0.000 0.988 222 N HN 0.256 nan 8.380 nan 0.000 0.457 223 L N 1.187 122.365 121.223 -0.076 0.000 2.043 223 L HA -0.151 4.189 4.340 -0.001 0.000 0.212 223 L C -0.593 176.168 176.870 -0.182 0.000 1.075 223 L CA 1.680 56.483 54.840 -0.061 0.000 0.752 223 L CB -1.590 40.519 42.059 0.083 0.000 0.891 223 L HN 0.097 nan 8.230 nan 0.000 0.432 224 P HA -0.171 nan 4.420 nan 0.000 0.218 224 P C 1.716 178.844 177.300 -0.287 0.000 1.149 224 P CA 0.971 63.765 63.100 -0.510 0.000 0.817 224 P CB 0.065 31.406 31.700 -0.598 0.000 0.785 225 L N -0.322 120.698 121.223 -0.338 0.000 2.141 225 L HA 0.023 4.363 4.340 -0.001 0.000 0.209 225 L C 2.132 178.853 176.870 -0.249 0.000 1.094 225 L CA 1.581 56.196 54.840 -0.374 0.000 0.763 225 L CB -1.459 40.198 42.059 -0.670 0.000 0.908 225 L HN -0.134 nan 8.230 nan 0.000 0.437 226 A N -1.512 121.195 122.820 -0.188 0.000 2.019 226 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 226 A C 2.236 179.768 177.584 -0.088 0.000 1.164 226 A CA 2.123 54.089 52.037 -0.119 0.000 0.644 226 A CB -1.075 17.877 19.000 -0.080 0.000 0.805 226 A HN 0.503 nan 8.150 nan 0.000 0.449 227 T N -0.371 114.134 114.554 -0.081 0.000 2.737 227 T HA -0.125 4.225 4.350 -0.001 0.000 0.265 227 T C 2.077 176.739 174.700 -0.063 0.000 1.038 227 T CA 1.865 63.934 62.100 -0.052 0.000 1.144 227 T CB -0.149 68.702 68.868 -0.028 0.000 0.866 227 T HN 0.555 nan 8.240 nan 0.000 0.434 228 K N 1.220 121.567 120.400 -0.088 0.000 2.057 228 K HA 0.071 4.391 4.320 -0.001 0.000 0.206 228 K C 2.248 178.807 176.600 -0.070 0.000 1.050 228 K CA 1.217 57.460 56.287 -0.074 0.000 0.935 228 K CB -0.137 32.313 32.500 -0.084 0.000 0.715 228 K HN 0.149 nan 8.250 nan 0.000 0.439 229 R N -0.330 120.113 120.500 -0.095 0.000 2.189 229 R HA 0.035 4.374 4.340 -0.001 0.000 0.223 229 R C 1.600 177.866 176.300 -0.056 0.000 1.092 229 R CA 0.875 56.925 56.100 -0.082 0.000 0.989 229 R CB -0.067 30.168 30.300 -0.108 0.000 0.876 229 R HN 0.057 nan 8.270 nan 0.000 0.457 230 R N -0.197 120.272 120.500 -0.051 0.000 2.586 230 R HA 0.048 4.387 4.340 -0.001 0.000 0.306 230 R C 0.104 176.385 176.300 -0.031 0.000 1.079 230 R CA 0.535 56.612 56.100 -0.038 0.000 1.083 230 R CB 0.396 30.674 30.300 -0.036 0.000 1.306 230 R HN 0.375 nan 8.270 nan 0.000 0.567 231 G N -0.582 108.200 108.800 -0.030 0.000 2.195 231 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.246 231 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.246 231 G C 0.378 175.265 174.900 -0.023 0.000 0.984 231 G CA -0.088 44.998 45.100 -0.023 0.000 0.633 231 G HN 0.587 nan 8.290 nan 0.000 0.525 232 G N -0.344 108.439 108.800 -0.028 0.000 2.634 232 G HA2 0.518 4.478 3.960 -0.001 0.000 0.255 232 G HA3 0.518 4.478 3.960 -0.001 0.000 0.255 232 G C 0.271 175.151 174.900 -0.033 0.000 1.205 232 G CA -0.427 44.655 45.100 -0.030 0.000 0.884 232 G HN 0.368 nan 8.290 nan 0.000 0.549 233 R N -1.009 119.468 120.500 -0.038 0.000 2.532 233 R HA 0.527 4.867 4.340 -0.001 0.000 0.272 233 R C -0.978 175.289 176.300 -0.055 0.000 1.032 233 R CA -0.835 55.240 56.100 -0.042 0.000 1.089 233 R CB 1.445 31.719 30.300 -0.045 0.000 1.098 233 R HN 0.330 nan 8.270 nan 0.000 0.526 234 L N 0.895 122.086 121.223 -0.053 0.000 2.439 234 L HA 0.409 4.749 4.340 -0.001 0.000 0.270 234 L C -1.416 175.416 176.870 -0.063 0.000 0.972 234 L CA -0.615 54.187 54.840 -0.063 0.000 0.836 234 L CB 2.174 44.201 42.059 -0.053 0.000 1.255 234 L HN 0.271 nan 8.230 nan 0.000 0.404 235 V N 6.462 126.325 119.914 -0.085 0.000 2.448 235 V HA 0.532 4.651 4.120 -0.001 0.000 0.295 235 V C -0.093 175.952 176.094 -0.081 0.000 1.025 235 V CA -0.405 61.843 62.300 -0.087 0.000 0.859 235 V CB 1.734 33.491 31.823 -0.110 0.000 0.988 235 V HN 0.620 nan 8.190 nan 0.000 0.431 236 I N 5.017 125.540 120.570 -0.079 0.000 2.362 236 I HA 0.451 4.620 4.170 -0.001 0.000 0.289 236 I C -0.625 175.421 176.117 -0.119 0.000 0.994 236 I CA -0.691 60.562 61.300 -0.079 0.000 1.158 236 I CB 1.916 39.877 38.000 -0.064 0.000 1.315 236 I HN 0.286 nan 8.210 nan 0.000 0.451 237 V N 5.936 125.800 119.914 -0.084 0.000 2.357 237 V HA 0.524 4.644 4.120 -0.001 0.000 0.284 237 V C -0.424 175.618 176.094 -0.087 0.000 1.018 237 V CA -0.464 61.779 62.300 -0.095 0.000 0.841 237 V CB 1.245 33.048 31.823 -0.033 0.000 0.991 237 V HN 0.784 nan 8.190 nan 0.000 0.437 238 N N 2.628 121.245 118.700 -0.138 0.000 2.815 238 N HA 0.426 5.166 4.740 -0.001 0.000 0.253 238 N C 0.145 175.602 175.510 -0.088 0.000 1.202 238 N CA -0.703 52.291 53.050 -0.093 0.000 0.925 238 N CB 1.829 40.284 38.487 -0.053 0.000 1.622 238 N HN 0.371 nan 8.380 nan 0.000 0.497 239 L N 0.457 121.600 121.223 -0.134 0.000 2.179 239 L HA 0.157 4.497 4.340 -0.001 0.000 0.208 239 L C 0.589 177.352 176.870 -0.178 0.000 1.096 239 L CA 0.995 55.680 54.840 -0.259 0.000 0.779 239 L CB -0.065 41.763 42.059 -0.386 0.000 0.922 239 L HN 0.491 nan 8.230 nan 0.000 0.443 240 Q N -0.849 118.905 119.800 -0.077 0.000 2.241 240 Q HA 0.352 4.691 4.340 -0.001 0.000 0.262 240 Q C -2.271 173.739 176.000 0.017 0.000 1.014 240 Q CA -2.190 53.577 55.803 -0.061 0.000 0.885 240 Q CB 1.205 29.917 28.738 -0.042 0.000 1.311 240 Q HN -0.148 nan 8.270 nan 0.000 0.461 241 P HA -0.080 nan 4.420 nan 0.000 0.267 241 P C -0.772 176.540 177.300 0.020 0.000 1.201 241 P CA 0.319 63.436 63.100 0.029 0.000 0.775 241 P CB 0.411 32.103 31.700 -0.012 0.000 0.854 242 T N -2.329 112.235 114.554 0.017 0.000 2.916 242 T HA 0.344 4.694 4.350 -0.001 0.000 0.292 242 T C 0.948 175.614 174.700 -0.056 0.000 1.055 242 T CA -0.939 61.154 62.100 -0.010 0.000 1.009 242 T CB 1.598 70.470 68.868 0.006 0.000 1.118 242 T HN 0.264 nan 8.240 nan 0.000 0.497 243 K N -0.351 119.963 120.400 -0.144 0.000 2.160 243 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 243 K C 0.861 177.274 176.600 -0.312 0.000 1.047 243 K CA 1.498 57.612 56.287 -0.288 0.000 0.930 243 K CB -0.162 32.059 32.500 -0.465 0.000 0.720 243 K HN 0.640 nan 8.250 nan 0.000 0.450 244 H N 0.033 119.146 119.070 0.071 0.000 2.505 244 H HA 0.072 4.628 4.556 -0.000 0.000 0.286 244 H C 0.599 175.967 175.328 0.066 0.000 1.072 244 H CA -0.091 56.049 56.048 0.153 0.000 1.141 244 H CB 0.502 30.356 29.762 0.153 0.000 1.550 244 H HN 0.243 nan 8.280 nan 0.000 0.547 245 D N 1.565 122.008 120.400 0.072 0.000 2.133 245 D HA -0.204 4.435 4.640 -0.001 0.000 0.192 245 D C 2.332 178.618 176.300 -0.024 0.000 1.001 245 D CA 1.307 55.322 54.000 0.026 0.000 0.844 245 D CB 0.062 40.875 40.800 0.022 0.000 0.944 245 D HN 0.569 nan 8.370 nan 0.000 0.447 246 R N 0.285 120.710 120.500 -0.126 0.000 2.127 246 R HA -0.129 4.211 4.340 -0.001 0.000 0.238 246 R C 1.673 177.837 176.300 -0.227 0.000 1.134 246 R CA 1.314 57.285 56.100 -0.216 0.000 0.975 246 R CB -0.816 29.301 30.300 -0.306 0.000 0.865 246 R HN 0.391 nan 8.270 nan 0.000 0.447 247 H N 0.685 119.776 119.070 0.034 0.000 2.551 247 H HA 0.282 4.837 4.556 -0.001 0.000 0.266 247 H C 0.696 176.016 175.328 -0.014 0.000 0.977 247 H CA 0.528 56.579 56.048 0.004 0.000 1.163 247 H CB -0.008 29.744 29.762 -0.016 0.000 1.381 247 H HN 0.349 nan 8.280 nan 0.000 0.581 248 A N 1.252 124.114 122.820 0.069 0.000 2.371 248 A HA 0.054 4.374 4.320 -0.001 0.000 0.257 248 A C 0.909 178.496 177.584 0.005 0.000 1.089 248 A CA -0.391 51.661 52.037 0.024 0.000 0.794 248 A CB 0.612 19.613 19.000 0.003 0.000 1.029 248 A HN 0.203 nan 8.150 nan 0.000 0.488 249 D N -0.322 120.073 120.400 -0.008 0.000 2.249 249 D HA 0.070 4.709 4.640 -0.001 0.000 0.205 249 D C -0.258 176.033 176.300 -0.015 0.000 0.962 249 D CA 1.171 55.164 54.000 -0.011 0.000 0.860 249 D CB 0.241 41.030 40.800 -0.018 0.000 0.955 249 D HN 0.309 nan 8.370 nan 0.000 0.505 250 L N 0.249 121.456 121.223 -0.027 0.000 2.526 250 L HA 0.340 4.680 4.340 -0.001 0.000 0.263 250 L C -1.537 175.296 176.870 -0.062 0.000 0.943 250 L CA -0.486 54.334 54.840 -0.033 0.000 0.859 250 L CB 2.164 44.203 42.059 -0.034 0.000 1.313 250 L HN -0.344 nan 8.230 nan 0.000 0.406 251 R N 5.687 126.142 120.500 -0.076 0.000 2.393 251 R HA 0.713 5.052 4.340 -0.001 0.000 0.315 251 R C -1.196 174.958 176.300 -0.243 0.000 0.952 251 R CA -0.536 55.453 56.100 -0.184 0.000 0.842 251 R CB 1.714 31.918 30.300 -0.161 0.000 1.163 251 R HN 0.574 nan 8.270 nan 0.000 0.450 252 I N 3.310 123.696 120.570 -0.307 0.000 2.382 252 I HA 0.244 4.413 4.170 -0.001 0.000 0.285 252 I C -0.525 175.393 176.117 -0.332 0.000 1.007 252 I CA -0.765 60.409 61.300 -0.209 0.000 1.142 252 I CB 1.399 39.346 38.000 -0.088 0.000 1.289 252 I HN 0.534 nan 8.210 nan 0.000 0.453 253 H N 4.846 123.886 119.070 -0.050 0.000 2.685 253 H HA 0.689 5.244 4.556 -0.001 0.000 0.286 253 H C 0.352 175.618 175.328 -0.103 0.000 1.102 253 H CA -0.216 55.760 56.048 -0.121 0.000 1.254 253 H CB 1.126 30.800 29.762 -0.147 0.000 1.397 253 H HN 0.822 nan 8.280 nan 0.000 0.473 254 G N 1.297 110.062 108.800 -0.058 0.000 2.523 254 G HA2 0.169 4.128 3.960 -0.001 0.000 0.291 254 G HA3 0.169 4.128 3.960 -0.001 0.000 0.291 254 G C -1.772 173.072 174.900 -0.093 0.000 1.450 254 G CA -1.002 44.092 45.100 -0.011 0.000 0.790 254 G HN 0.279 nan 8.290 nan 0.000 0.496 255 Y N 0.765 121.122 120.300 0.094 0.000 2.526 255 Y HA 0.215 4.764 4.550 -0.001 0.000 0.330 255 Y C 2.179 178.094 175.900 0.026 0.000 1.156 255 Y CA 0.498 58.633 58.100 0.058 0.000 1.419 255 Y CB 1.347 39.848 38.460 0.068 0.000 1.250 255 Y HN 0.458 nan 8.280 nan 0.000 0.540 256 V N -0.793 119.202 119.914 0.135 0.000 2.392 256 V HA -0.253 3.866 4.120 -0.001 0.000 0.249 256 V C 1.408 177.541 176.094 0.065 0.000 1.059 256 V CA 2.138 64.480 62.300 0.069 0.000 1.051 256 V CB -0.225 31.615 31.823 0.027 0.000 0.658 256 V HN 0.697 nan 8.190 nan 0.000 0.455 257 D N 0.258 120.706 120.400 0.080 0.000 2.144 257 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 257 D C 2.203 178.529 176.300 0.044 0.000 0.984 257 D CA 1.802 55.826 54.000 0.040 0.000 0.834 257 D CB -0.186 40.627 40.800 0.022 0.000 0.955 257 D HN 0.748 nan 8.370 nan 0.000 0.465 258 E N 0.358 120.610 120.200 0.086 0.000 2.072 258 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 258 E C 2.106 178.738 176.600 0.053 0.000 0.985 258 E CA 0.606 57.050 56.400 0.073 0.000 0.801 258 E CB 0.189 29.964 29.700 0.124 0.000 0.750 258 E HN -0.004 nan 8.360 nan 0.000 0.452 259 V N 1.411 121.364 119.914 0.066 0.000 2.255 259 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 259 V C 2.524 178.627 176.094 0.015 0.000 1.051 259 V CA 1.736 64.061 62.300 0.042 0.000 1.018 259 V CB -0.410 31.439 31.823 0.043 0.000 0.641 259 V HN 0.421 nan 8.190 nan 0.000 0.445 260 M N -0.728 118.880 119.600 0.014 0.000 2.229 260 M HA -0.099 4.380 4.480 -0.001 0.000 0.264 260 M C 2.227 178.513 176.300 -0.023 0.000 1.063 260 M CA 1.633 56.931 55.300 -0.004 0.000 1.114 260 M CB -1.587 31.004 32.600 -0.014 0.000 1.387 260 M HN 0.389 nan 8.290 nan 0.000 0.420 261 T N 0.405 114.947 114.554 -0.020 0.000 2.737 261 T HA -0.080 4.270 4.350 -0.001 0.000 0.265 261 T C 1.996 176.658 174.700 -0.064 0.000 1.038 261 T CA 1.135 63.218 62.100 -0.028 0.000 1.144 261 T CB -0.112 68.747 68.868 -0.014 0.000 0.866 261 T HN 0.375 nan 8.240 nan 0.000 0.434 262 R N 0.341 120.788 120.500 -0.088 0.000 2.120 262 R HA 0.012 4.352 4.340 -0.001 0.000 0.234 262 R C 2.334 178.433 176.300 -0.335 0.000 1.123 262 R CA 0.820 56.792 56.100 -0.214 0.000 0.975 262 R CB -0.458 29.747 30.300 -0.158 0.000 0.866 262 R HN 0.240 nan 8.270 nan 0.000 0.446 263 L N 0.435 121.567 121.223 -0.152 0.000 2.027 263 L HA -0.098 4.241 4.340 -0.001 0.000 0.206 263 L C 1.988 178.810 176.870 -0.081 0.000 1.074 263 L CA 1.756 56.536 54.840 -0.100 0.000 0.745 263 L CB -0.236 41.798 42.059 -0.042 0.000 0.898 263 L HN 0.080 nan 8.230 nan 0.000 0.433 264 M N 0.107 119.673 119.600 -0.057 0.000 2.229 264 M HA -0.135 4.345 4.480 -0.001 0.000 0.264 264 M C 2.472 178.784 176.300 0.020 0.000 1.063 264 M CA 2.031 57.321 55.300 -0.017 0.000 1.114 264 M CB -1.550 31.043 32.600 -0.011 0.000 1.387 264 M HN 0.442 nan 8.290 nan 0.000 0.420 265 K N 0.003 120.397 120.400 -0.010 0.000 2.025 265 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 265 K C 1.697 178.409 176.600 0.188 0.000 1.049 265 K CA 1.845 58.162 56.287 0.049 0.000 0.933 265 K CB -1.821 30.676 32.500 -0.006 0.000 0.714 265 K HN 0.604 nan 8.250 nan 0.000 0.438 266 H N 0.155 119.331 119.070 0.177 0.000 2.352 266 H HA 0.041 4.596 4.556 -0.001 0.000 0.299 266 H C 2.094 177.611 175.328 0.316 0.000 1.097 266 H CA 1.232 57.468 56.048 0.312 0.000 1.311 266 H CB -0.029 29.923 29.762 0.317 0.000 1.377 266 H HN 0.235 nan 8.280 nan 0.000 0.504 267 L N -0.201 121.154 121.223 0.221 0.000 2.551 267 L HA 0.055 4.394 4.340 -0.001 0.000 0.228 267 L C 1.409 178.448 176.870 0.282 0.000 1.153 267 L CA 0.406 55.376 54.840 0.216 0.000 0.851 267 L CB 0.010 42.060 42.059 -0.014 0.000 0.959 267 L HN 0.471 nan 8.230 nan 0.000 0.451 268 G N 0.775 109.717 108.800 0.236 0.000 2.246 268 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.273 268 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.273 268 G C -0.430 174.544 174.900 0.124 0.000 1.055 268 G CA -0.195 45.013 45.100 0.181 0.000 0.851 268 G HN 0.081 nan 8.290 nan 0.000 0.500 269 L N 0.204 121.484 121.223 0.096 0.000 2.346 269 L HA 0.578 4.918 4.340 -0.001 0.000 0.274 269 L C 0.372 177.271 176.870 0.048 0.000 1.007 269 L CA -1.334 53.545 54.840 0.065 0.000 0.818 269 L CB 1.633 43.722 42.059 0.051 0.000 1.284 269 L HN 0.223 nan 8.230 nan 0.000 0.424 270 E N 2.760 122.984 120.200 0.041 0.000 2.343 270 E HA 0.328 4.677 4.350 -0.001 0.000 0.269 270 E C -0.554 176.063 176.600 0.028 0.000 1.047 270 E CA -0.462 55.959 56.400 0.034 0.000 0.874 270 E CB 1.787 31.507 29.700 0.033 0.000 1.033 270 E HN 0.386 nan 8.360 nan 0.000 0.409 271 I N 4.609 125.195 120.570 0.026 0.000 2.337 271 I HA 0.111 4.280 4.170 -0.001 0.000 0.291 271 I C -1.711 174.430 176.117 0.040 0.000 1.046 271 I CA -1.686 59.630 61.300 0.028 0.000 1.324 271 I CB 0.674 38.686 38.000 0.021 0.000 1.409 271 I HN 0.151 nan 8.210 nan 0.000 0.494 272 P HA 0.224 nan 4.420 nan 0.000 0.274 272 P C -0.667 176.682 177.300 0.082 0.000 1.237 272 P CA -0.515 62.618 63.100 0.056 0.000 0.793 272 P CB 0.841 32.574 31.700 0.055 0.000 0.977 273 A N 1.477 124.344 122.820 0.078 0.000 2.388 273 A HA 0.247 4.567 4.320 -0.001 0.000 0.257 273 A C -0.841 176.841 177.584 0.163 0.000 1.095 273 A CA -0.433 51.666 52.037 0.103 0.000 0.791 273 A CB -0.176 18.858 19.000 0.057 0.000 1.029 273 A HN 0.676 nan 8.150 nan 0.000 0.489 274 W N 2.491 123.787 121.300 -0.006 0.000 2.316 274 W HA 0.477 5.137 4.660 -0.001 0.000 0.308 274 W C -0.635 175.874 176.519 -0.016 0.000 1.106 274 W CA -0.481 56.856 57.345 -0.013 0.000 1.262 274 W CB 1.222 30.671 29.460 -0.019 0.000 1.233 274 W HN 0.626 nan 8.180 nan 0.000 0.447 275 D N 4.997 125.114 120.400 -0.473 0.000 3.088 275 D HA 0.396 5.036 4.640 -0.001 0.000 0.310 275 D C 0.435 176.198 176.300 -0.894 0.000 1.351 275 D CA 0.785 54.467 54.000 -0.531 0.000 0.921 275 D CB -0.236 40.400 40.800 -0.274 0.000 1.045 275 D HN 0.695 nan 8.370 nan 0.000 0.504 276 G N 1.742 109.429 108.800 -1.854 0.000 2.699 276 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.686 276 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.686 276 G C -2.781 171.489 174.900 -1.051 0.000 1.301 276 G CA -1.207 42.966 45.100 -1.546 0.000 0.816 276 G HN 0.184 nan 8.290 nan 0.000 0.595 277 P HA 0.316 nan 4.420 nan 0.000 0.263 277 P C -0.233 177.045 177.300 -0.038 0.000 1.195 277 P CA 0.322 63.475 63.100 0.088 0.000 0.762 277 P CB 0.474 32.217 31.700 0.073 0.000 0.799 278 R N 2.313 122.831 120.500 0.030 0.000 2.604 278 R HA 0.491 4.830 4.340 -0.001 0.000 0.281 278 R C -1.341 174.980 176.300 0.033 0.000 1.020 278 R CA -0.980 55.118 56.100 -0.003 0.000 0.899 278 R CB 1.717 32.000 30.300 -0.029 0.000 1.205 278 R HN 0.158 nan 8.270 nan 0.000 0.450 279 V N 3.767 123.689 119.914 0.014 0.000 2.398 279 V HA 0.394 4.514 4.120 -0.001 0.000 0.286 279 V C -0.391 175.709 176.094 0.009 0.000 1.026 279 V CA -0.865 61.447 62.300 0.020 0.000 0.868 279 V CB 1.563 33.394 31.823 0.014 0.000 0.982 279 V HN 0.505 nan 8.190 nan 0.000 0.443 280 L N 4.142 125.372 121.223 0.011 0.000 2.325 280 L HA 0.586 4.926 4.340 -0.001 0.000 0.281 280 L C 1.040 177.902 176.870 -0.014 0.000 1.004 280 L CA 0.365 55.198 54.840 -0.012 0.000 0.823 280 L CB 1.583 43.624 42.059 -0.031 0.000 1.236 280 L HN 0.551 nan 8.230 nan 0.000 0.415 281 E N 3.751 123.940 120.200 -0.018 0.000 2.076 281 E HA 0.064 4.413 4.350 -0.001 0.000 0.190 281 E C 0.001 176.589 176.600 -0.021 0.000 0.979 281 E CA 0.989 57.381 56.400 -0.014 0.000 0.807 281 E CB 0.170 29.861 29.700 -0.016 0.000 0.761 281 E HN 0.568 nan 8.360 nan 0.000 0.454 282 R N -0.403 120.076 120.500 -0.035 0.000 2.686 282 R HA 0.581 4.921 4.340 -0.001 0.000 0.283 282 R C -0.667 175.592 176.300 -0.069 0.000 0.978 282 R CA -0.511 55.565 56.100 -0.041 0.000 0.897 282 R CB 2.167 32.451 30.300 -0.026 0.000 1.192 282 R HN -0.014 nan 8.270 nan 0.000 0.457 283 A N 3.316 126.084 122.820 -0.086 0.000 2.386 283 A HA 0.375 4.695 4.320 -0.001 0.000 0.248 283 A C -0.088 177.452 177.584 -0.074 0.000 1.082 283 A CA -0.226 51.742 52.037 -0.115 0.000 0.789 283 A CB 0.315 19.235 19.000 -0.133 0.000 1.025 283 A HN 0.589 nan 8.150 nan 0.000 0.490 284 L N 1.169 122.346 121.223 -0.075 0.000 2.416 284 L HA 0.399 4.739 4.340 -0.001 0.000 0.263 284 L C -1.825 175.020 176.870 -0.041 0.000 1.065 284 L CA -2.006 52.804 54.840 -0.050 0.000 0.798 284 L CB 0.336 42.367 42.059 -0.046 0.000 1.267 284 L HN 0.471 nan 8.230 nan 0.000 0.467 285 P HA 0.064 nan 4.420 nan 0.000 0.267 285 P C -2.474 174.814 177.300 -0.020 0.000 1.201 285 P CA -0.660 62.429 63.100 -0.019 0.000 0.775 285 P CB -0.439 31.254 31.700 -0.012 0.000 0.854 286 P HA 0.048 nan 4.420 nan 0.000 0.268 286 P C -0.247 177.051 177.300 -0.003 0.000 1.204 286 P CA 0.321 63.416 63.100 -0.008 0.000 0.768 286 P CB 0.501 32.204 31.700 0.004 0.000 0.842 287 L N 4.657 125.878 121.223 -0.004 0.000 2.464 287 L HA 0.247 4.587 4.340 -0.001 0.000 0.264 287 L C -1.674 175.204 176.870 0.013 0.000 1.199 287 L CA -1.972 52.869 54.840 0.002 0.000 0.818 287 L CB -0.471 41.588 42.059 0.000 0.000 1.102 287 L HN 0.242 nan 8.230 nan 0.000 0.473 288 P HA 0.112 nan 4.420 nan 0.000 0.267 288 P C -1.218 176.102 177.300 0.033 0.000 1.200 288 P CA -0.028 63.086 63.100 0.023 0.000 0.772 288 P CB 0.464 32.176 31.700 0.020 0.000 0.855 289 R N 1.196 121.722 120.500 0.043 0.000 2.799 289 R HA 0.751 5.090 4.340 -0.001 0.000 0.270 289 R C -2.826 173.516 176.300 0.071 0.000 1.010 289 R CA -2.103 54.034 56.100 0.062 0.000 0.916 289 R CB -0.669 29.676 30.300 0.075 0.000 1.228 289 R HN 0.114 nan 8.270 nan 0.000 0.469 290 P HA 0.147 nan 4.420 nan 0.000 0.267 290 P C -2.298 175.047 177.300 0.074 0.000 1.200 290 P CA -0.736 62.417 63.100 0.088 0.000 0.772 290 P CB -0.030 31.746 31.700 0.127 0.000 0.855 291 P HA 0.054 nan 4.420 nan 0.000 0.272 291 P C -0.618 176.642 177.300 -0.067 0.000 1.230 291 P CA -0.056 63.040 63.100 -0.007 0.000 0.788 291 P CB 0.368 32.055 31.700 -0.021 0.000 0.949 292 T N 3.328 117.803 114.554 -0.132 0.000 2.869 292 T HA 0.301 4.651 4.350 -0.001 0.000 0.295 292 T C -1.578 172.869 174.700 -0.421 0.000 0.987 292 T CA -0.653 61.237 62.100 -0.350 0.000 1.109 292 T CB -0.250 68.486 68.868 -0.220 0.000 0.932 292 T HN 0.442 nan 8.240 nan 0.000 0.518 293 P HA 0.262 nan 4.420 nan 0.000 0.273 293 P C -0.152 176.945 177.300 -0.338 0.000 1.250 293 P CA -0.521 62.286 63.100 -0.489 0.000 0.793 293 P CB 0.934 32.244 31.700 -0.649 0.000 1.011 294 K N 0.000 120.287 120.400 -0.189 0.000 2.780 294 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 294 K CA 0.000 56.221 56.287 -0.111 0.000 0.838 294 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543