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 2q7v_1_B DATA FIRST_RESID 6 DATA SEQUENCE AHDYDVVIIG GGPAGLTAAI YTGRAQLSTL ILEKGMPGGQ IAWSEEVENF DATA SEQUENCE PGFPEPIAGM ELAQRMHQQA EKFGAKVEMD EVQGVQHDAT SHPYPFTVRG DATA SEQUENCE YNGEYRAKAV ILATGADPRK LGIPGEDNFW GKGVSTCATC DGFFYKGKKV DATA SEQUENCE VVIGGGDAAV EEGMFLTKFA DEVTVIHRRD TLRANKVAQA RAFANPKMKF DATA SEQUENCE IWDTAVEEIQ GADSVSGVKL RNLKTGEVSE LATDGVFIFI GHVPNTAFVK DATA SEQUENCE DTVSLRDDGY VDVRDEIYTN IPMLFAAGDV SDYIYRQLAT SVGAGTRAAM DATA SEQUENCE MTERQLAAL 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.762 177.584 0.296 0.000 1.274 6 A CA 0.000 52.105 52.037 0.114 0.000 0.836 6 A CB 0.000 18.995 19.000 -0.007 0.000 0.831 7 H N 0.919 119.964 119.070 -0.041 0.000 2.486 7 H HA 0.417 4.950 4.556 -0.039 0.000 0.284 7 H C -1.324 174.044 175.328 0.066 0.000 1.103 7 H CA -0.425 55.709 56.048 0.143 0.000 1.089 7 H CB 0.229 29.994 29.762 0.005 0.000 1.603 7 H HN 0.356 nan 8.280 nan 0.000 0.557 8 D N 0.361 120.666 120.400 -0.158 0.000 2.233 8 D HA 0.263 4.880 4.640 -0.038 0.000 0.240 8 D C -0.460 175.640 176.300 -0.333 0.000 1.074 8 D CA -0.107 53.726 54.000 -0.279 0.000 0.838 8 D CB 1.164 41.690 40.800 -0.457 0.000 1.124 8 D HN 0.148 nan 8.370 nan 0.000 0.475 9 Y N 0.460 120.892 120.300 0.219 0.000 2.524 9 Y HA 0.167 4.692 4.550 -0.040 0.000 0.347 9 Y C 1.101 177.209 175.900 0.346 0.000 1.005 9 Y CA -0.910 57.337 58.100 0.245 0.000 1.025 9 Y CB 1.835 40.379 38.460 0.139 0.000 1.275 9 Y HN 0.129 nan 8.280 nan 0.000 0.460 10 D N 0.631 121.266 120.400 0.392 0.000 2.117 10 D HA -0.071 4.546 4.640 -0.038 0.000 0.197 10 D C -0.224 176.226 176.300 0.251 0.000 0.987 10 D CA 1.476 55.636 54.000 0.266 0.000 0.829 10 D CB 0.387 41.297 40.800 0.183 0.000 0.961 10 D HN 0.149 nan 8.370 nan 0.000 0.460 11 V N 0.661 120.716 119.914 0.236 0.000 2.623 11 V HA 0.325 4.422 4.120 -0.038 0.000 0.304 11 V C -1.295 174.838 176.094 0.065 0.000 1.054 11 V CA -0.688 61.699 62.300 0.144 0.000 0.882 11 V CB 2.243 34.124 31.823 0.096 0.000 1.002 11 V HN -0.237 nan 8.190 nan 0.000 0.424 12 V N 8.320 128.246 119.914 0.020 0.000 2.347 12 V HA 0.519 4.616 4.120 -0.038 0.000 0.280 12 V C 0.023 176.066 176.094 -0.084 0.000 1.021 12 V CA -0.341 61.904 62.300 -0.091 0.000 0.847 12 V CB 1.443 33.230 31.823 -0.061 0.000 0.990 12 V HN 0.726 nan 8.190 nan 0.000 0.444 13 I N 6.193 126.699 120.570 -0.107 0.000 2.321 13 I HA 0.435 4.582 4.170 -0.038 0.000 0.291 13 I C -0.259 175.812 176.117 -0.078 0.000 0.998 13 I CA -0.265 60.994 61.300 -0.068 0.000 1.227 13 I CB 1.392 39.358 38.000 -0.057 0.000 1.368 13 I HN 0.428 nan 8.210 nan 0.000 0.466 14 I N 6.196 126.748 120.570 -0.030 0.000 2.306 14 I HA 0.562 4.709 4.170 -0.038 0.000 0.288 14 I C 0.468 176.588 176.117 0.004 0.000 1.036 14 I CA -0.307 60.987 61.300 -0.011 0.000 1.221 14 I CB 0.915 38.963 38.000 0.079 0.000 1.385 14 I HN 0.832 nan 8.210 nan 0.000 0.472 15 G N 3.626 112.407 108.800 -0.032 0.000 3.367 15 G HA2 0.029 3.966 3.960 -0.038 0.000 0.686 15 G HA3 0.029 3.966 3.960 -0.038 0.000 0.686 15 G C -0.084 174.793 174.900 -0.039 0.000 1.146 15 G CA -0.516 44.572 45.100 -0.020 0.000 0.913 15 G HN 0.956 nan 8.290 nan 0.000 0.554 16 G N 0.822 109.586 108.800 -0.059 0.000 4.291 16 G HA2 0.685 4.622 3.960 -0.038 0.000 0.304 16 G HA3 0.685 4.622 3.960 -0.038 0.000 0.304 16 G C 0.881 175.740 174.900 -0.067 0.000 1.264 16 G CA 0.914 45.967 45.100 -0.078 0.000 1.039 16 G HN 1.275 nan 8.290 nan 0.000 0.578 17 G N 0.561 109.342 108.800 -0.031 0.000 2.553 17 G HA2 0.410 4.347 3.960 -0.038 0.000 0.278 17 G HA3 0.410 4.347 3.960 -0.038 0.000 0.278 17 G C -0.941 173.945 174.900 -0.022 0.000 1.349 17 G CA -0.874 44.214 45.100 -0.021 0.000 1.037 17 G HN 0.006 nan 8.290 nan 0.000 0.508 18 P HA -0.137 nan 4.420 nan 0.000 0.216 18 P C 2.061 179.359 177.300 -0.003 0.000 1.153 18 P CA 2.328 65.405 63.100 -0.038 0.000 0.858 18 P CB 0.088 31.737 31.700 -0.084 0.000 0.789 19 A N -0.333 122.490 122.820 0.006 0.000 1.877 19 A HA -0.066 4.231 4.320 -0.038 0.000 0.216 19 A C 2.512 180.102 177.584 0.011 0.000 1.186 19 A CA 2.084 54.128 52.037 0.012 0.000 0.620 19 A CB -1.853 17.158 19.000 0.019 0.000 0.822 19 A HN 0.278 nan 8.150 nan 0.000 0.443 20 G N -0.415 108.388 108.800 0.006 0.000 2.408 20 G HA2 -0.101 3.836 3.960 -0.038 0.000 0.217 20 G HA3 -0.101 3.836 3.960 -0.038 0.000 0.217 20 G C 1.548 176.454 174.900 0.010 0.000 1.150 20 G CA 0.981 46.081 45.100 -0.000 0.000 0.776 20 G HN 0.417 nan 8.290 nan 0.000 0.542 21 L N 0.345 121.578 121.223 0.016 0.000 2.109 21 L HA -0.033 4.284 4.340 -0.038 0.000 0.207 21 L C 3.144 180.065 176.870 0.084 0.000 1.086 21 L CA 1.306 56.172 54.840 0.042 0.000 0.760 21 L CB -0.644 41.437 42.059 0.036 0.000 0.910 21 L HN 0.147 nan 8.230 nan 0.000 0.437 22 T N 0.061 114.667 114.554 0.086 0.000 2.708 22 T HA -0.161 4.166 4.350 -0.038 0.000 0.266 22 T C 2.069 176.867 174.700 0.163 0.000 1.037 22 T CA 1.315 63.501 62.100 0.142 0.000 1.146 22 T CB -0.249 68.689 68.868 0.116 0.000 0.865 22 T HN 0.426 nan 8.240 nan 0.000 0.435 23 A N 1.593 124.456 122.820 0.072 0.000 1.917 23 A HA -0.011 4.286 4.320 -0.038 0.000 0.219 23 A C 2.627 180.265 177.584 0.090 0.000 1.182 23 A CA 2.121 54.185 52.037 0.045 0.000 0.633 23 A CB -1.153 17.842 19.000 -0.008 0.000 0.819 23 A HN 0.532 nan 8.150 nan 0.000 0.448 24 A N -0.299 122.568 122.820 0.079 0.000 1.930 24 A HA -0.027 4.270 4.320 -0.038 0.000 0.217 24 A C 2.103 179.755 177.584 0.114 0.000 1.175 24 A CA 1.363 53.447 52.037 0.080 0.000 0.627 24 A CB -0.587 18.448 19.000 0.060 0.000 0.815 24 A HN 0.518 nan 8.150 nan 0.000 0.443 25 I N -1.931 118.720 120.570 0.135 0.000 2.127 25 I HA -0.326 3.821 4.170 -0.038 0.000 0.241 25 I C 2.431 178.488 176.117 -0.101 0.000 1.075 25 I CA 1.788 63.139 61.300 0.084 0.000 1.334 25 I CB -0.539 37.502 38.000 0.067 0.000 1.040 25 I HN 0.385 nan 8.210 nan 0.000 0.405 26 Y N 0.495 120.748 120.300 -0.080 0.000 2.163 26 Y HA -0.238 4.290 4.550 -0.036 0.000 0.288 26 Y C 2.959 178.812 175.900 -0.079 0.000 1.136 26 Y CA 1.895 59.927 58.100 -0.113 0.000 1.147 26 Y CB -0.894 37.508 38.460 -0.096 0.000 0.987 26 Y HN 0.071 nan 8.280 nan 0.000 0.509 27 T N -0.832 113.791 114.554 0.114 0.000 2.746 27 T HA -0.147 4.181 4.350 -0.038 0.000 0.267 27 T C 2.164 176.902 174.700 0.064 0.000 1.039 27 T CA 1.489 63.633 62.100 0.073 0.000 1.142 27 T CB -0.816 68.090 68.868 0.063 0.000 0.866 27 T HN 0.580 nan 8.240 nan 0.000 0.444 28 G N 0.501 109.346 108.800 0.075 0.000 2.402 28 G HA2 -0.180 3.757 3.960 -0.038 0.000 0.216 28 G HA3 -0.180 3.757 3.960 -0.038 0.000 0.216 28 G C 1.630 176.583 174.900 0.089 0.000 1.162 28 G CA 0.487 45.654 45.100 0.111 0.000 0.777 28 G HN 0.394 nan 8.290 nan 0.000 0.539 29 R N 0.410 120.890 120.500 -0.033 0.000 2.189 29 R HA 0.118 4.435 4.340 -0.038 0.000 0.223 29 R C 2.410 178.659 176.300 -0.085 0.000 1.092 29 R CA 0.935 56.935 56.100 -0.167 0.000 0.989 29 R CB -0.157 29.772 30.300 -0.619 0.000 0.876 29 R HN 0.298 nan 8.270 nan 0.000 0.457 30 A N 0.160 122.956 122.820 -0.040 0.000 2.259 30 A HA 0.023 4.320 4.320 -0.038 0.000 0.208 30 A C 0.100 177.702 177.584 0.029 0.000 1.201 30 A CA 0.074 52.110 52.037 -0.002 0.000 0.824 30 A CB 0.287 19.299 19.000 0.019 0.000 0.838 30 A HN 0.379 nan 8.150 nan 0.000 0.485 31 Q N -2.306 117.521 119.800 0.045 0.000 2.493 31 Q HA -0.173 4.144 4.340 -0.038 0.000 0.260 31 Q C -0.732 175.312 176.000 0.072 0.000 0.905 31 Q CA 0.572 56.412 55.803 0.061 0.000 1.140 31 Q CB -2.308 26.460 28.738 0.050 0.000 1.435 31 Q HN 0.430 nan 8.270 nan 0.000 0.581 32 L N 1.559 122.830 121.223 0.080 0.000 2.276 32 L HA 0.287 4.604 4.340 -0.038 0.000 0.286 32 L C 0.880 177.828 176.870 0.129 0.000 1.061 32 L CA -0.046 54.854 54.840 0.100 0.000 0.807 32 L CB 1.397 43.512 42.059 0.093 0.000 1.177 32 L HN 0.249 nan 8.230 nan 0.000 0.429 33 S N 1.960 117.755 115.700 0.159 0.000 2.544 33 S HA 0.344 4.791 4.470 -0.038 0.000 0.290 33 S C 0.178 174.957 174.600 0.299 0.000 1.276 33 S CA -0.436 57.901 58.200 0.228 0.000 1.075 33 S CB -0.077 63.254 63.200 0.219 0.000 0.849 33 S HN 0.642 nan 8.310 nan 0.000 0.494 34 T N 4.189 118.891 114.554 0.247 0.000 2.928 34 T HA 0.516 4.843 4.350 -0.038 0.000 0.296 34 T C -1.124 173.494 174.700 -0.136 0.000 1.000 34 T CA -0.573 61.570 62.100 0.072 0.000 0.989 34 T CB 1.193 70.097 68.868 0.059 0.000 1.005 34 T HN 0.675 nan 8.240 nan 0.000 0.442 35 L N 4.487 125.454 121.223 -0.426 0.000 2.333 35 L HA 0.697 5.014 4.340 -0.038 0.000 0.280 35 L C -1.268 175.368 176.870 -0.390 0.000 1.004 35 L CA -0.624 53.825 54.840 -0.652 0.000 0.820 35 L CB 1.012 42.235 42.059 -1.393 0.000 1.247 35 L HN 0.647 nan 8.230 nan 0.000 0.416 36 I N 5.964 126.362 120.570 -0.286 0.000 2.312 36 I HA 0.261 4.408 4.170 -0.038 0.000 0.290 36 I C -0.852 175.120 176.117 -0.242 0.000 1.008 36 I CA -0.646 60.529 61.300 -0.209 0.000 1.226 36 I CB 1.239 39.160 38.000 -0.131 0.000 1.371 36 I HN 0.315 nan 8.210 nan 0.000 0.468 37 L N 6.454 127.537 121.223 -0.233 0.000 2.260 37 L HA 0.381 4.698 4.340 -0.038 0.000 0.289 37 L C -0.047 176.741 176.870 -0.136 0.000 1.057 37 L CA -0.151 54.567 54.840 -0.204 0.000 0.811 37 L CB 0.553 42.489 42.059 -0.206 0.000 1.184 37 L HN 0.558 nan 8.230 nan 0.000 0.429 38 E N 2.446 122.575 120.200 -0.120 0.000 2.246 38 E HA 0.294 4.621 4.350 -0.038 0.000 0.266 38 E C 0.492 177.047 176.600 -0.076 0.000 0.880 38 E CA -0.572 55.769 56.400 -0.098 0.000 0.762 38 E CB 1.291 30.920 29.700 -0.118 0.000 1.180 38 E HN 0.497 nan 8.360 nan 0.000 0.416 39 K N 2.453 122.816 120.400 -0.062 0.000 2.155 39 K HA 0.151 4.448 4.320 -0.038 0.000 0.203 39 K C 0.877 177.454 176.600 -0.039 0.000 1.052 39 K CA 0.982 57.243 56.287 -0.043 0.000 0.948 39 K CB 0.230 32.706 32.500 -0.040 0.000 0.728 39 K HN 0.353 nan 8.250 nan 0.000 0.448 40 G N 1.349 110.124 108.800 -0.043 0.000 3.099 40 G HA2 0.433 4.370 3.960 -0.038 0.000 0.151 40 G HA3 0.433 4.370 3.960 -0.038 0.000 0.151 40 G C -0.647 174.217 174.900 -0.059 0.000 1.265 40 G CA -0.608 44.469 45.100 -0.038 0.000 0.981 40 G HN 0.276 nan 8.290 nan 0.000 0.601 41 M N 0.331 119.892 119.600 -0.065 0.000 2.233 41 M HA 0.530 4.987 4.480 -0.038 0.000 0.350 41 M C -2.696 173.529 176.300 -0.126 0.000 1.176 41 M CA -1.345 53.898 55.300 -0.095 0.000 1.150 41 M CB 0.549 33.090 32.600 -0.097 0.000 1.530 41 M HN -0.029 nan 8.290 nan 0.000 0.459 42 P HA 0.231 nan 4.420 nan 0.000 0.265 42 P C 0.839 178.044 177.300 -0.158 0.000 1.187 42 P CA 1.108 64.054 63.100 -0.256 0.000 0.766 42 P CB 0.558 31.901 31.700 -0.595 0.000 0.820 43 G N 1.058 109.791 108.800 -0.112 0.000 2.336 43 G HA2 0.070 4.007 3.960 -0.038 0.000 0.194 43 G HA3 0.070 4.007 3.960 -0.038 0.000 0.194 43 G C 0.689 175.562 174.900 -0.046 0.000 0.999 43 G CA 0.237 45.289 45.100 -0.080 0.000 0.669 43 G HN 0.938 nan 8.290 nan 0.000 0.482 44 G N 0.393 109.180 108.800 -0.021 0.000 2.614 44 G HA2 -0.326 3.611 3.960 -0.038 0.000 0.303 44 G HA3 -0.326 3.611 3.960 -0.038 0.000 0.303 44 G C 1.059 176.026 174.900 0.112 0.000 1.270 44 G CA 1.307 46.433 45.100 0.044 0.000 0.988 44 G HN 0.992 nan 8.290 nan 0.000 0.551 45 Q N -0.740 119.156 119.800 0.159 0.000 2.224 45 Q HA 0.004 4.321 4.340 -0.038 0.000 0.203 45 Q C 2.743 178.897 176.000 0.256 0.000 0.970 45 Q CA 1.393 57.367 55.803 0.285 0.000 0.865 45 Q CB -0.034 28.855 28.738 0.253 0.000 0.922 45 Q HN 0.575 nan 8.270 nan 0.000 0.445 46 I N 1.133 121.761 120.570 0.096 0.000 2.756 46 I HA -0.117 4.030 4.170 -0.038 0.000 0.262 46 I C 1.951 178.061 176.117 -0.011 0.000 1.225 46 I CA 0.536 61.853 61.300 0.027 0.000 1.472 46 I CB -0.273 37.683 38.000 -0.074 0.000 1.094 46 I HN 0.053 nan 8.210 nan 0.000 0.454 47 A N -0.385 122.399 122.820 -0.059 0.000 2.032 47 A HA -0.235 4.062 4.320 -0.038 0.000 0.221 47 A C 1.838 179.239 177.584 -0.305 0.000 1.165 47 A CA 1.840 53.739 52.037 -0.230 0.000 0.645 47 A CB -1.304 17.486 19.000 -0.350 0.000 0.807 47 A HN 0.680 nan 8.150 nan 0.000 0.453 48 W N -0.155 121.170 121.300 0.041 0.000 3.139 48 W HA 0.278 4.915 4.660 -0.039 0.000 0.260 48 W C 1.240 177.749 176.519 -0.017 0.000 1.312 48 W CA 0.436 57.823 57.345 0.070 0.000 1.606 48 W CB 0.041 29.649 29.460 0.246 0.000 1.118 48 W HN 0.190 nan 8.180 nan 0.000 0.675 49 S N 1.159 116.926 115.700 0.111 0.000 2.510 49 S HA 0.012 4.459 4.470 -0.038 0.000 0.279 49 S C 1.197 175.777 174.600 -0.032 0.000 1.284 49 S CA -0.190 58.017 58.200 0.011 0.000 1.059 49 S CB 1.123 64.308 63.200 -0.025 0.000 0.901 49 S HN 0.205 nan 8.310 nan 0.000 0.491 50 E N 3.060 123.228 120.200 -0.053 0.000 2.072 50 E HA 0.031 4.358 4.350 -0.038 0.000 0.190 50 E C -0.213 176.327 176.600 -0.101 0.000 0.982 50 E CA 1.090 57.444 56.400 -0.076 0.000 0.803 50 E CB 0.288 29.932 29.700 -0.093 0.000 0.755 50 E HN 0.632 nan 8.360 nan 0.000 0.453 51 E N -0.119 120.008 120.200 -0.121 0.000 2.294 51 E HA 0.217 4.544 4.350 -0.038 0.000 0.272 51 E C -1.426 175.122 176.600 -0.086 0.000 0.896 51 E CA -0.500 55.836 56.400 -0.106 0.000 0.802 51 E CB 1.956 31.583 29.700 -0.121 0.000 1.267 51 E HN -0.129 nan 8.360 nan 0.000 0.406 52 V N 3.392 123.260 119.914 -0.077 0.000 2.432 52 V HA 0.160 4.257 4.120 -0.038 0.000 0.271 52 V C 1.125 177.216 176.094 -0.004 0.000 1.046 52 V CA 0.056 62.325 62.300 -0.051 0.000 0.945 52 V CB 0.945 32.709 31.823 -0.099 0.000 0.992 52 V HN 0.592 nan 8.190 nan 0.000 0.471 53 E N 3.120 123.332 120.200 0.021 0.000 2.490 53 E HA 0.018 4.345 4.350 -0.038 0.000 0.209 53 E C 0.676 177.304 176.600 0.046 0.000 0.971 53 E CA 0.229 56.648 56.400 0.032 0.000 0.988 53 E CB 0.322 30.017 29.700 -0.008 0.000 1.029 53 E HN 0.833 nan 8.360 nan 0.000 0.496 54 N N 0.305 119.050 118.700 0.075 0.000 2.187 54 N HA -0.017 4.700 4.740 -0.038 0.000 0.212 54 N C -0.351 175.267 175.510 0.180 0.000 1.152 54 N CA -0.374 52.730 53.050 0.089 0.000 0.872 54 N CB -0.225 38.301 38.487 0.066 0.000 1.025 54 N HN -0.079 nan 8.380 nan 0.000 0.514 55 F N 3.057 123.043 119.950 0.059 0.000 2.421 55 F HA 0.472 4.975 4.527 -0.039 0.000 0.358 55 F C -2.153 173.770 175.800 0.204 0.000 1.115 55 F CA -2.802 55.261 58.000 0.105 0.000 1.160 55 F CB 0.600 39.636 39.000 0.060 0.000 1.123 55 F HN -0.110 nan 8.300 nan 0.000 0.508 56 P HA 0.206 nan 4.420 nan 0.000 0.262 56 P C 0.448 177.578 177.300 -0.283 0.000 1.182 56 P CA 1.046 63.986 63.100 -0.267 0.000 0.761 56 P CB 0.480 31.994 31.700 -0.310 0.000 0.795 57 G N 1.670 110.360 108.800 -0.184 0.000 2.176 57 G HA2 -0.229 3.708 3.960 -0.038 0.000 0.232 57 G HA3 -0.229 3.708 3.960 -0.038 0.000 0.232 57 G C -0.126 174.459 174.900 -0.525 0.000 0.986 57 G CA -0.598 44.304 45.100 -0.330 0.000 0.643 57 G HN 0.417 nan 8.290 nan 0.000 0.522 58 F N 1.274 121.211 119.950 -0.021 0.000 2.550 58 F HA 0.398 4.901 4.527 -0.039 0.000 0.348 58 F C -0.875 174.931 175.800 0.012 0.000 1.219 58 F CA -1.706 56.309 58.000 0.024 0.000 1.203 58 F CB 1.721 40.773 39.000 0.085 0.000 1.436 58 F HN -0.074 nan 8.300 nan 0.000 0.541 59 P HA -0.135 nan 4.420 nan 0.000 0.223 59 P C 0.062 177.408 177.300 0.076 0.000 1.151 59 P CA 0.967 64.101 63.100 0.057 0.000 0.787 59 P CB 0.228 31.935 31.700 0.012 0.000 0.788 60 E N 2.019 122.282 120.200 0.106 0.000 2.174 60 E HA 0.272 4.599 4.350 -0.038 0.000 0.282 60 E C -2.483 174.199 176.600 0.136 0.000 0.992 60 E CA -2.991 53.471 56.400 0.103 0.000 0.803 60 E CB 0.725 30.479 29.700 0.091 0.000 1.090 60 E HN 0.130 nan 8.360 nan 0.000 0.396 61 P HA 0.134 nan 4.420 nan 0.000 0.267 61 P C -0.274 177.049 177.300 0.038 0.000 1.200 61 P CA -0.072 63.062 63.100 0.058 0.000 0.772 61 P CB 0.835 32.549 31.700 0.023 0.000 0.855 62 I N 0.919 121.474 120.570 -0.026 0.000 2.498 62 I HA 0.516 4.663 4.170 -0.038 0.000 0.290 62 I C -0.304 175.742 176.117 -0.118 0.000 1.032 62 I CA -1.234 60.015 61.300 -0.085 0.000 1.073 62 I CB 2.014 39.872 38.000 -0.236 0.000 1.251 62 I HN 0.385 nan 8.210 nan 0.000 0.426 63 A N 4.830 127.593 122.820 -0.095 0.000 2.540 63 A HA 0.323 4.620 4.320 -0.038 0.000 0.239 63 A C 1.333 178.839 177.584 -0.130 0.000 1.061 63 A CA 0.563 52.540 52.037 -0.100 0.000 0.758 63 A CB 0.305 19.256 19.000 -0.082 0.000 0.991 63 A HN 1.088 nan 8.150 nan 0.000 0.502 64 G N 1.486 110.212 108.800 -0.123 0.000 2.440 64 G HA2 -0.256 3.681 3.960 -0.038 0.000 0.218 64 G HA3 -0.256 3.681 3.960 -0.038 0.000 0.218 64 G C 1.398 176.213 174.900 -0.141 0.000 1.154 64 G CA 1.378 46.398 45.100 -0.133 0.000 0.767 64 G HN 0.725 nan 8.290 nan 0.000 0.552 65 M N 0.019 119.535 119.600 -0.139 0.000 2.106 65 M HA -0.111 4.346 4.480 -0.038 0.000 0.259 65 M C 2.458 178.694 176.300 -0.107 0.000 1.068 65 M CA 1.877 57.093 55.300 -0.140 0.000 1.100 65 M CB -0.347 32.167 32.600 -0.142 0.000 1.351 65 M HN 0.290 nan 8.290 nan 0.000 0.404 66 E N 0.914 121.054 120.200 -0.099 0.000 2.072 66 E HA -0.148 4.179 4.350 -0.038 0.000 0.190 66 E C 1.753 178.300 176.600 -0.088 0.000 0.982 66 E CA 0.969 57.323 56.400 -0.076 0.000 0.803 66 E CB -0.353 29.308 29.700 -0.064 0.000 0.755 66 E HN 0.314 nan 8.360 nan 0.000 0.453 67 L N 0.311 121.443 121.223 -0.152 0.000 2.046 67 L HA -0.024 4.294 4.340 -0.038 0.000 0.208 67 L C 2.174 178.969 176.870 -0.125 0.000 1.077 67 L CA 2.189 56.910 54.840 -0.199 0.000 0.747 67 L CB -0.984 40.871 42.059 -0.340 0.000 0.896 67 L HN 0.197 nan 8.230 nan 0.000 0.432 68 A N -1.255 121.496 122.820 -0.114 0.000 1.902 68 A HA -0.244 4.053 4.320 -0.038 0.000 0.217 68 A C 2.280 179.860 177.584 -0.006 0.000 1.181 68 A CA 1.623 53.615 52.037 -0.075 0.000 0.623 68 A CB -0.735 18.210 19.000 -0.092 0.000 0.818 68 A HN 0.584 nan 8.150 nan 0.000 0.443 69 Q N 0.171 119.968 119.800 -0.005 0.000 2.096 69 Q HA -0.195 4.122 4.340 -0.038 0.000 0.204 69 Q C 2.214 178.238 176.000 0.039 0.000 0.982 69 Q CA 1.859 57.684 55.803 0.037 0.000 0.850 69 Q CB -0.234 28.503 28.738 -0.003 0.000 0.901 69 Q HN 0.726 nan 8.270 nan 0.000 0.422 70 R N -0.661 119.854 120.500 0.024 0.000 2.092 70 R HA -0.016 4.301 4.340 -0.038 0.000 0.231 70 R C 2.547 178.892 176.300 0.075 0.000 1.119 70 R CA 1.593 57.721 56.100 0.048 0.000 0.970 70 R CB -0.186 30.160 30.300 0.076 0.000 0.864 70 R HN 0.311 nan 8.270 nan 0.000 0.440 71 M N -0.730 118.914 119.600 0.073 0.000 2.175 71 M HA -0.152 4.305 4.480 -0.038 0.000 0.264 71 M C 2.221 178.601 176.300 0.133 0.000 1.063 71 M CA 1.351 56.707 55.300 0.094 0.000 1.119 71 M CB -0.387 32.240 32.600 0.045 0.000 1.377 71 M HN 0.206 nan 8.290 nan 0.000 0.415 72 H N 0.718 119.787 119.070 -0.001 0.000 2.353 72 H HA -0.152 4.381 4.556 -0.038 0.000 0.300 72 H C 1.955 177.281 175.328 -0.004 0.000 1.090 72 H CA 2.073 58.116 56.048 -0.008 0.000 1.327 72 H CB -0.315 29.431 29.762 -0.027 0.000 1.383 72 H HN 0.435 nan 8.280 nan 0.000 0.508 73 Q N -0.174 119.598 119.800 -0.047 0.000 2.084 73 Q HA -0.192 4.125 4.340 -0.038 0.000 0.202 73 Q C 2.486 178.449 176.000 -0.061 0.000 0.978 73 Q CA 1.722 57.439 55.803 -0.144 0.000 0.844 73 Q CB -0.033 28.640 28.738 -0.108 0.000 0.898 73 Q HN 0.642 nan 8.270 nan 0.000 0.426 74 Q N -0.665 119.151 119.800 0.027 0.000 2.119 74 Q HA -0.148 4.169 4.340 -0.038 0.000 0.201 74 Q C 1.907 177.997 176.000 0.150 0.000 0.972 74 Q CA 1.209 57.062 55.803 0.082 0.000 0.847 74 Q CB -0.127 28.708 28.738 0.161 0.000 0.903 74 Q HN 0.485 nan 8.270 nan 0.000 0.433 75 A N 0.887 123.799 122.820 0.153 0.000 1.902 75 A HA -0.219 4.078 4.320 -0.038 0.000 0.217 75 A C 1.758 179.413 177.584 0.119 0.000 1.181 75 A CA 1.648 53.787 52.037 0.169 0.000 0.623 75 A CB -0.495 18.598 19.000 0.154 0.000 0.818 75 A HN 0.484 nan 8.150 nan 0.000 0.443 76 E N -0.518 119.718 120.200 0.060 0.000 2.150 76 E HA -0.185 4.142 4.350 -0.038 0.000 0.193 76 E C 2.020 178.574 176.600 -0.077 0.000 0.985 76 E CA 1.112 57.511 56.400 -0.002 0.000 0.814 76 E CB -0.123 29.544 29.700 -0.056 0.000 0.752 76 E HN 0.694 nan 8.360 nan 0.000 0.466 77 K N 0.635 120.931 120.400 -0.173 0.000 2.103 77 K HA -0.159 4.138 4.320 -0.038 0.000 0.207 77 K C 1.103 177.397 176.600 -0.510 0.000 1.048 77 K CA 1.301 57.343 56.287 -0.407 0.000 0.930 77 K CB -0.087 32.040 32.500 -0.622 0.000 0.716 77 K HN 0.072 nan 8.250 nan 0.000 0.444 78 F N -0.611 119.333 119.950 -0.010 0.000 2.692 78 F HA 0.255 4.759 4.527 -0.038 0.000 0.303 78 F C 1.405 177.209 175.800 0.006 0.000 1.114 78 F CA 0.362 58.356 58.000 -0.010 0.000 1.361 78 F CB 1.205 40.187 39.000 -0.029 0.000 1.063 78 F HN 0.359 nan 8.300 nan 0.000 0.550 79 G N 0.015 108.871 108.800 0.092 0.000 2.253 79 G HA2 -0.158 3.779 3.960 -0.038 0.000 0.209 79 G HA3 -0.158 3.779 3.960 -0.038 0.000 0.209 79 G C 0.476 175.428 174.900 0.085 0.000 0.997 79 G CA -0.418 44.731 45.100 0.081 0.000 0.640 79 G HN 0.534 nan 8.290 nan 0.000 0.496 80 A N 0.715 123.590 122.820 0.092 0.000 2.565 80 A HA 0.503 4.800 4.320 -0.038 0.000 0.237 80 A C 0.486 178.093 177.584 0.039 0.000 1.053 80 A CA 1.015 53.090 52.037 0.062 0.000 0.755 80 A CB 0.140 19.175 19.000 0.059 0.000 0.980 80 A HN 0.456 nan 8.150 nan 0.000 0.506 81 K N 1.099 121.501 120.400 0.002 0.000 2.206 81 K HA 0.487 4.784 4.320 -0.038 0.000 0.264 81 K C -0.489 176.067 176.600 -0.075 0.000 0.967 81 K CA -0.548 55.733 56.287 -0.011 0.000 0.844 81 K CB 1.937 34.450 32.500 0.022 0.000 1.099 81 K HN 0.640 nan 8.250 nan 0.000 0.441 82 V N 0.796 120.691 119.914 -0.031 0.000 2.435 82 V HA 0.465 4.562 4.120 -0.038 0.000 0.290 82 V C -0.674 175.371 176.094 -0.081 0.000 1.030 82 V CA -0.348 61.907 62.300 -0.075 0.000 0.881 82 V CB 1.494 33.279 31.823 -0.064 0.000 0.983 82 V HN 0.799 nan 8.190 nan 0.000 0.445 83 E N 4.640 124.759 120.200 -0.135 0.000 2.248 83 E HA 0.399 4.726 4.350 -0.038 0.000 0.267 83 E C -1.068 175.481 176.600 -0.085 0.000 0.877 83 E CA -0.965 55.376 56.400 -0.099 0.000 0.759 83 E CB 2.162 31.789 29.700 -0.121 0.000 1.182 83 E HN 0.935 nan 8.360 nan 0.000 0.418 84 M N 4.214 123.790 119.600 -0.041 0.000 2.201 84 M HA 0.182 4.639 4.480 -0.038 0.000 0.345 84 M C -1.364 174.934 176.300 -0.004 0.000 1.352 84 M CA 0.331 55.612 55.300 -0.033 0.000 1.218 84 M CB 0.106 32.693 32.600 -0.022 0.000 1.512 84 M HN 0.312 nan 8.290 nan 0.000 0.447 85 D N 2.992 123.385 120.400 -0.011 0.000 2.654 85 D HA 0.202 4.819 4.640 -0.038 0.000 0.231 85 D C -1.821 174.487 176.300 0.013 0.000 1.239 85 D CA -0.397 53.624 54.000 0.035 0.000 0.790 85 D CB 1.891 42.737 40.800 0.076 0.000 1.480 85 D HN 0.671 nan 8.370 nan 0.000 0.442 86 E N 1.423 121.669 120.200 0.076 0.000 2.227 86 E HA 0.456 4.783 4.350 -0.038 0.000 0.282 86 E C -0.669 175.909 176.600 -0.037 0.000 1.015 86 E CA -0.730 55.692 56.400 0.037 0.000 0.823 86 E CB 1.271 31.054 29.700 0.139 0.000 1.081 86 E HN 0.174 nan 8.360 nan 0.000 0.396 87 V N 5.050 124.819 119.914 -0.241 0.000 2.530 87 V HA -0.012 4.085 4.120 -0.038 0.000 0.282 87 V C 1.015 176.791 176.094 -0.530 0.000 1.048 87 V CA 0.232 62.324 62.300 -0.348 0.000 0.997 87 V CB 1.190 32.804 31.823 -0.349 0.000 0.987 87 V HN 0.838 nan 8.190 nan 0.000 0.477 88 Q N 3.641 123.218 119.800 -0.371 0.000 2.280 88 Q HA 0.450 4.767 4.340 -0.038 0.000 0.228 88 Q C 0.554 176.588 176.000 0.056 0.000 0.857 88 Q CA 0.467 56.117 55.803 -0.255 0.000 0.939 88 Q CB 1.206 29.604 28.738 -0.566 0.000 1.114 88 Q HN 0.775 nan 8.270 nan 0.000 0.514 89 G N 0.168 109.045 108.800 0.130 0.000 2.667 89 G HA2 0.493 4.430 3.960 -0.038 0.000 0.294 89 G HA3 0.493 4.430 3.960 -0.038 0.000 0.294 89 G C -1.880 173.160 174.900 0.233 0.000 1.467 89 G CA -0.471 44.765 45.100 0.228 0.000 0.852 89 G HN 0.008 nan 8.290 nan 0.000 0.521 90 V N 0.911 120.954 119.914 0.215 0.000 2.577 90 V HA 0.575 4.672 4.120 -0.038 0.000 0.303 90 V C -0.214 175.991 176.094 0.186 0.000 1.042 90 V CA -0.709 61.715 62.300 0.207 0.000 0.872 90 V CB 1.680 33.621 31.823 0.196 0.000 0.998 90 V HN 0.868 nan 8.190 nan 0.000 0.423 91 Q N 2.959 122.880 119.800 0.202 0.000 2.293 91 Q HA 0.489 4.806 4.340 -0.038 0.000 0.261 91 Q C -1.334 174.799 176.000 0.223 0.000 0.960 91 Q CA -0.693 55.208 55.803 0.163 0.000 0.882 91 Q CB 1.545 30.337 28.738 0.089 0.000 1.275 91 Q HN 0.911 nan 8.270 nan 0.000 0.445 92 H N 2.671 121.782 119.070 0.069 0.000 2.504 92 H HA 0.278 4.844 4.556 0.016 0.000 0.322 92 H C -1.549 173.703 175.328 -0.127 0.000 1.055 92 H CA -0.530 55.462 56.048 -0.093 0.000 1.231 92 H CB 1.186 30.910 29.762 -0.062 0.000 1.417 92 H HN 0.525 nan 8.280 nan 0.000 0.472 93 D N 3.736 123.721 120.400 -0.692 0.000 2.441 93 D HA 0.227 4.844 4.640 -0.038 0.000 0.231 93 D C 0.559 176.455 176.300 -0.674 0.000 1.073 93 D CA -0.273 53.431 54.000 -0.493 0.000 0.850 93 D CB 1.110 41.731 40.800 -0.298 0.000 1.062 93 D HN 0.725 nan 8.370 nan 0.000 0.524 94 A N 2.773 125.305 122.820 -0.480 0.000 2.216 94 A HA -0.064 4.233 4.320 -0.038 0.000 0.214 94 A C 1.681 179.116 177.584 -0.249 0.000 1.160 94 A CA 1.561 53.409 52.037 -0.314 0.000 0.725 94 A CB -0.394 18.567 19.000 -0.064 0.000 0.784 94 A HN 0.597 nan 8.150 nan 0.000 0.472 95 T N -4.245 110.143 114.554 -0.276 0.000 3.040 95 T HA 0.254 4.581 4.350 -0.038 0.000 0.250 95 T C 0.685 175.149 174.700 -0.393 0.000 1.058 95 T CA 0.550 62.519 62.100 -0.218 0.000 0.988 95 T CB -0.105 68.699 68.868 -0.107 0.000 0.993 95 T HN 0.186 nan 8.240 nan 0.000 0.519 96 S N 1.099 116.478 115.700 -0.535 0.000 2.457 96 S HA 0.539 4.986 4.470 -0.038 0.000 0.289 96 S C -1.365 172.853 174.600 -0.637 0.000 1.163 96 S CA -0.630 57.310 58.200 -0.433 0.000 1.078 96 S CB 0.059 63.115 63.200 -0.239 0.000 0.987 96 S HN 0.651 nan 8.310 nan 0.000 0.482 97 H N 3.241 122.300 119.070 -0.019 0.000 2.771 97 H HA 0.396 4.925 4.556 -0.044 0.000 0.361 97 H C -1.790 173.543 175.328 0.009 0.000 1.108 97 H CA -1.420 54.612 56.048 -0.026 0.000 1.201 97 H CB 1.203 30.947 29.762 -0.030 0.000 1.681 97 H HN 0.450 nan 8.280 nan 0.000 0.534 98 P HA 0.044 nan 4.420 nan 0.000 0.257 98 P C -0.835 176.280 177.300 -0.310 0.000 1.281 98 P CA 0.332 63.358 63.100 -0.123 0.000 0.826 98 P CB 0.258 31.799 31.700 -0.265 0.000 1.237 99 Y N 0.805 121.132 120.300 0.045 0.000 2.854 99 Y HA 0.316 4.842 4.550 -0.038 0.000 0.330 99 Y C -1.518 174.339 175.900 -0.072 0.000 1.037 99 Y CA -2.371 55.760 58.100 0.051 0.000 1.263 99 Y CB 1.206 39.715 38.460 0.082 0.000 1.120 99 Y HN -0.027 nan 8.280 nan 0.000 0.532 100 P HA -0.097 nan 4.420 nan 0.000 0.223 100 P C -0.438 176.584 177.300 -0.463 0.000 1.151 100 P CA 1.195 64.019 63.100 -0.461 0.000 0.787 100 P CB 0.233 31.502 31.700 -0.718 0.000 0.788 101 F N -0.039 119.988 119.950 0.128 0.000 2.443 101 F HA 0.401 4.889 4.527 -0.064 0.000 0.335 101 F C 0.914 176.798 175.800 0.140 0.000 1.104 101 F CA -0.697 57.391 58.000 0.146 0.000 1.013 101 F CB 1.263 40.371 39.000 0.181 0.000 1.136 101 F HN -0.357 nan 8.300 nan 0.000 0.470 102 T N 0.318 115.043 114.554 0.286 0.000 2.786 102 T HA 0.696 5.023 4.350 -0.038 0.000 0.283 102 T C -0.991 173.844 174.700 0.225 0.000 0.992 102 T CA -0.755 61.473 62.100 0.213 0.000 0.954 102 T CB 1.056 69.992 68.868 0.112 0.000 0.934 102 T HN 0.308 nan 8.240 nan 0.000 0.440 103 V N 4.907 124.963 119.914 0.237 0.000 2.347 103 V HA 0.479 4.576 4.120 -0.038 0.000 0.280 103 V C 0.387 176.598 176.094 0.194 0.000 1.021 103 V CA -0.903 61.529 62.300 0.219 0.000 0.847 103 V CB 0.961 32.914 31.823 0.217 0.000 0.990 103 V HN 0.839 nan 8.190 nan 0.000 0.444 104 R N 3.588 124.153 120.500 0.109 0.000 2.215 104 R HA 0.563 4.880 4.340 -0.038 0.000 0.336 104 R C 0.543 176.814 176.300 -0.048 0.000 0.996 104 R CA -0.243 55.869 56.100 0.020 0.000 0.847 104 R CB 1.642 31.927 30.300 -0.025 0.000 1.127 104 R HN 0.862 nan 8.270 nan 0.000 0.465 105 G N 0.540 109.342 108.800 0.003 0.000 2.532 105 G HA2 0.098 4.035 3.960 -0.038 0.000 0.291 105 G HA3 0.098 4.035 3.960 -0.038 0.000 0.291 105 G C -0.304 174.515 174.900 -0.135 0.000 1.349 105 G CA -0.405 44.672 45.100 -0.038 0.000 1.038 105 G HN 0.585 nan 8.290 nan 0.000 0.518 106 Y N -0.280 120.033 120.300 0.021 0.000 2.461 106 Y HA 0.203 4.731 4.550 -0.036 0.000 0.277 106 Y C 1.767 177.679 175.900 0.020 0.000 1.182 106 Y CA 0.074 58.181 58.100 0.011 0.000 1.276 106 Y CB 0.548 39.005 38.460 -0.005 0.000 1.087 106 Y HN 0.306 nan 8.280 nan 0.000 0.519 107 N N -1.777 117.009 118.700 0.144 0.000 2.066 107 N HA 0.201 4.918 4.740 -0.038 0.000 0.232 107 N C 0.521 176.078 175.510 0.079 0.000 1.316 107 N CA 0.683 53.800 53.050 0.112 0.000 0.847 107 N CB 1.392 39.952 38.487 0.120 0.000 1.165 107 N HN 0.175 nan 8.380 nan 0.000 0.471 108 G N -0.114 108.721 108.800 0.059 0.000 2.692 108 G HA2 0.580 4.517 3.960 -0.038 0.000 0.291 108 G HA3 0.580 4.517 3.960 -0.038 0.000 0.291 108 G C -1.587 173.167 174.900 -0.243 0.000 1.423 108 G CA -0.269 44.781 45.100 -0.082 0.000 0.843 108 G HN -0.118 nan 8.290 nan 0.000 0.486 109 E N -0.554 119.407 120.200 -0.398 0.000 2.238 109 E HA 0.551 4.878 4.350 -0.038 0.000 0.267 109 E C -1.533 174.738 176.600 -0.549 0.000 0.887 109 E CA -0.563 55.661 56.400 -0.294 0.000 0.769 109 E CB 2.416 32.043 29.700 -0.122 0.000 1.187 109 E HN 0.453 nan 8.360 nan 0.000 0.416 110 Y N 0.362 120.745 120.300 0.138 0.000 2.477 110 Y HA 0.432 4.958 4.550 -0.040 0.000 0.347 110 Y C -0.058 175.933 175.900 0.150 0.000 0.981 110 Y CA -1.032 57.169 58.100 0.168 0.000 1.033 110 Y CB 1.712 40.250 38.460 0.131 0.000 1.245 110 Y HN 0.225 nan 8.280 nan 0.000 0.455 111 R N 1.612 122.268 120.500 0.260 0.000 2.407 111 R HA 0.887 5.204 4.340 -0.038 0.000 0.303 111 R C -0.974 175.535 176.300 0.348 0.000 0.981 111 R CA -0.858 55.349 56.100 0.179 0.000 0.905 111 R CB 1.555 31.769 30.300 -0.143 0.000 1.099 111 R HN 0.737 nan 8.270 nan 0.000 0.459 112 A N 1.760 124.892 122.820 0.520 0.000 2.475 112 A HA 0.354 4.651 4.320 -0.038 0.000 0.301 112 A C -0.078 177.902 177.584 0.659 0.000 1.059 112 A CA -0.839 51.551 52.037 0.589 0.000 0.710 112 A CB 1.601 20.825 19.000 0.374 0.000 1.288 112 A HN 0.797 nan 8.150 nan 0.000 0.408 113 K N 0.299 120.979 120.400 0.465 0.000 2.243 113 K HA 0.344 4.641 4.320 -0.038 0.000 0.201 113 K C 0.538 177.409 176.600 0.451 0.000 1.051 113 K CA 1.327 57.785 56.287 0.284 0.000 0.970 113 K CB 0.310 32.848 32.500 0.064 0.000 0.755 113 K HN 0.771 nan 8.250 nan 0.000 0.465 114 A N 0.817 123.854 122.820 0.362 0.000 2.549 114 A HA 0.564 4.861 4.320 -0.038 0.000 0.297 114 A C -1.275 176.263 177.584 -0.076 0.000 1.061 114 A CA -0.647 51.511 52.037 0.202 0.000 0.690 114 A CB 1.866 21.010 19.000 0.240 0.000 1.287 114 A HN -0.091 nan 8.150 nan 0.000 0.402 115 V N 2.552 122.219 119.914 -0.411 0.000 2.540 115 V HA 0.476 4.573 4.120 -0.038 0.000 0.302 115 V C -0.631 175.386 176.094 -0.128 0.000 1.035 115 V CA -0.221 61.861 62.300 -0.364 0.000 0.873 115 V CB 1.574 32.979 31.823 -0.696 0.000 0.992 115 V HN 0.719 nan 8.190 nan 0.000 0.428 116 I N 5.230 125.783 120.570 -0.029 0.000 2.362 116 I HA 0.402 4.549 4.170 -0.038 0.000 0.289 116 I C -0.327 175.796 176.117 0.010 0.000 0.994 116 I CA -0.394 60.927 61.300 0.036 0.000 1.158 116 I CB 1.646 39.668 38.000 0.036 0.000 1.315 116 I HN 0.385 nan 8.210 nan 0.000 0.451 117 L N 6.911 128.147 121.223 0.022 0.000 2.261 117 L HA 0.565 4.882 4.340 -0.038 0.000 0.289 117 L C 0.302 177.207 176.870 0.058 0.000 1.059 117 L CA -0.081 54.786 54.840 0.045 0.000 0.816 117 L CB 1.004 43.075 42.059 0.021 0.000 1.191 117 L HN 0.822 nan 8.230 nan 0.000 0.431 118 A N 2.247 125.106 122.820 0.065 0.000 2.992 118 A HA 0.212 4.509 4.320 -0.038 0.000 0.263 118 A C 0.847 178.473 177.584 0.069 0.000 0.928 118 A CA -0.016 52.055 52.037 0.057 0.000 1.061 118 A CB -0.178 18.840 19.000 0.031 0.000 1.173 118 A HN 0.743 nan 8.150 nan 0.000 0.482 119 T N -2.798 111.818 114.554 0.104 0.000 3.129 119 T HA 0.450 4.777 4.350 -0.038 0.000 0.251 119 T C 1.202 175.963 174.700 0.102 0.000 1.117 119 T CA 0.793 62.962 62.100 0.115 0.000 1.034 119 T CB -0.314 68.678 68.868 0.207 0.000 0.968 119 T HN 2.022 nan 8.240 nan 0.000 0.526 120 G N 0.901 109.761 108.800 0.100 0.000 2.750 120 G HA2 0.301 4.238 3.960 -0.038 0.000 0.228 120 G HA3 0.301 4.238 3.960 -0.038 0.000 0.228 120 G C -0.311 174.654 174.900 0.109 0.000 1.367 120 G CA -0.476 44.690 45.100 0.110 0.000 0.871 120 G HN 1.521 nan 8.290 nan 0.000 0.560 121 A N 0.032 122.933 122.820 0.135 0.000 2.547 121 A HA 0.612 4.909 4.320 -0.038 0.000 0.279 121 A C -0.706 177.014 177.584 0.227 0.000 1.088 121 A CA -0.156 51.954 52.037 0.121 0.000 0.796 121 A CB 1.117 20.182 19.000 0.108 0.000 1.308 121 A HN 0.698 nan 8.150 nan 0.000 0.415 122 D N 4.536 125.037 120.400 0.168 0.000 2.350 122 D HA 0.354 4.971 4.640 -0.038 0.000 0.249 122 D C -2.278 174.126 176.300 0.173 0.000 1.119 122 D CA -0.759 53.339 54.000 0.163 0.000 0.886 122 D CB 1.164 41.995 40.800 0.051 0.000 1.195 122 D HN 0.307 nan 8.370 nan 0.000 0.437 123 P HA 0.074 nan 4.420 nan 0.000 0.271 123 P C -0.039 177.207 177.300 -0.090 0.000 1.216 123 P CA -0.240 62.800 63.100 -0.101 0.000 0.776 123 P CB 0.873 32.610 31.700 0.063 0.000 0.881 124 R N 2.180 122.610 120.500 -0.117 0.000 2.537 124 R HA 0.163 4.480 4.340 -0.038 0.000 0.280 124 R C 0.701 176.956 176.300 -0.075 0.000 1.058 124 R CA 0.222 56.278 56.100 -0.073 0.000 1.057 124 R CB 0.378 30.655 30.300 -0.038 0.000 0.973 124 R HN 0.421 nan 8.270 nan 0.000 0.438 125 K N 2.864 123.206 120.400 -0.096 0.000 2.156 125 K HA 0.184 4.481 4.320 -0.038 0.000 0.254 125 K C 1.141 177.703 176.600 -0.063 0.000 0.950 125 K CA -0.520 55.703 56.287 -0.107 0.000 0.849 125 K CB 1.560 33.934 32.500 -0.210 0.000 1.100 125 K HN 0.416 nan 8.250 nan 0.000 0.434 126 L N 0.959 122.157 121.223 -0.041 0.000 2.201 126 L HA -0.057 4.260 4.340 -0.038 0.000 0.212 126 L C 1.106 177.954 176.870 -0.036 0.000 1.105 126 L CA 1.071 55.896 54.840 -0.024 0.000 0.775 126 L CB -0.446 41.608 42.059 -0.010 0.000 0.913 126 L HN 1.102 nan 8.230 nan 0.000 0.440 127 G N 1.548 110.313 108.800 -0.059 0.000 2.272 127 G HA2 -0.268 3.669 3.960 -0.038 0.000 0.280 127 G HA3 -0.268 3.669 3.960 -0.038 0.000 0.280 127 G C 0.010 174.886 174.900 -0.040 0.000 1.067 127 G CA 0.509 45.572 45.100 -0.062 0.000 0.902 127 G HN 0.494 nan 8.290 nan 0.000 0.500 128 I N -3.161 117.391 120.570 -0.030 0.000 2.693 128 I HA 0.789 4.936 4.170 -0.038 0.000 0.303 128 I C -2.307 173.809 176.117 -0.001 0.000 1.025 128 I CA -3.465 57.828 61.300 -0.012 0.000 1.086 128 I CB 1.791 39.789 38.000 -0.003 0.000 1.268 128 I HN -0.131 nan 8.210 nan 0.000 0.440 129 P HA 0.163 nan 4.420 nan 0.000 0.264 129 P C 0.766 178.107 177.300 0.068 0.000 1.183 129 P CA 1.109 64.225 63.100 0.028 0.000 0.763 129 P CB 0.706 32.423 31.700 0.028 0.000 0.807 130 G N 2.154 111.018 108.800 0.105 0.000 2.284 130 G HA2 -0.307 3.630 3.960 -0.038 0.000 0.230 130 G HA3 -0.307 3.630 3.960 -0.038 0.000 0.230 130 G C 1.214 176.262 174.900 0.247 0.000 1.021 130 G CA 0.393 45.641 45.100 0.247 0.000 0.619 130 G HN 0.547 nan 8.290 nan 0.000 0.510 131 E N 0.512 120.784 120.200 0.120 0.000 2.023 131 E HA -0.173 4.154 4.350 -0.038 0.000 0.196 131 E C 1.863 178.529 176.600 0.110 0.000 1.003 131 E CA 1.677 58.147 56.400 0.115 0.000 0.809 131 E CB -0.110 29.610 29.700 0.033 0.000 0.755 131 E HN 0.480 nan 8.360 nan 0.000 0.449 132 D N -0.000 120.373 120.400 -0.044 0.000 2.117 132 D HA -0.141 4.476 4.640 -0.038 0.000 0.198 132 D C 1.763 178.022 176.300 -0.068 0.000 0.982 132 D CA 0.822 54.726 54.000 -0.160 0.000 0.828 132 D CB -0.569 40.101 40.800 -0.217 0.000 0.967 132 D HN 0.131 nan 8.370 nan 0.000 0.464 133 N N -0.282 118.379 118.700 -0.064 0.000 2.223 133 N HA -0.110 4.607 4.740 -0.038 0.000 0.185 133 N C 0.753 176.045 175.510 -0.363 0.000 1.016 133 N CA 0.703 53.621 53.050 -0.219 0.000 0.863 133 N CB -0.180 38.115 38.487 -0.320 0.000 0.983 133 N HN 0.093 nan 8.380 nan 0.000 0.429 134 F N -0.936 119.060 119.950 0.076 0.000 2.639 134 F HA 0.234 4.738 4.527 -0.039 0.000 0.300 134 F C 0.443 176.293 175.800 0.084 0.000 1.109 134 F CA -0.694 57.348 58.000 0.071 0.000 1.335 134 F CB -0.150 38.868 39.000 0.030 0.000 1.014 134 F HN 0.054 nan 8.300 nan 0.000 0.537 135 W N 1.920 123.200 121.300 -0.034 0.000 2.489 135 W HA 0.280 4.916 4.660 -0.039 0.000 0.327 135 W C 0.974 177.493 176.519 0.001 0.000 1.436 135 W CA 1.156 58.426 57.345 -0.125 0.000 1.315 135 W CB 0.422 29.647 29.460 -0.391 0.000 1.373 135 W HN 0.440 nan 8.180 nan 0.000 0.557 136 G N 4.217 112.835 108.800 -0.304 0.000 2.179 136 G HA2 -0.342 3.595 3.960 -0.038 0.000 0.260 136 G HA3 -0.342 3.595 3.960 -0.038 0.000 0.260 136 G C 0.597 175.478 174.900 -0.033 0.000 0.977 136 G CA 0.392 45.400 45.100 -0.153 0.000 0.641 136 G HN 0.549 nan 8.290 nan 0.000 0.533 137 K N -0.184 120.245 120.400 0.049 0.000 2.861 137 K HA 0.496 4.793 4.320 -0.038 0.000 0.210 137 K C 1.400 178.116 176.600 0.194 0.000 1.112 137 K CA 0.251 56.627 56.287 0.148 0.000 1.076 137 K CB 0.679 33.323 32.500 0.240 0.000 0.853 137 K HN 1.116 nan 8.250 nan 0.000 0.463 138 G N 0.016 108.870 108.800 0.090 0.000 2.253 138 G HA2 -0.212 3.725 3.960 -0.038 0.000 0.209 138 G HA3 -0.212 3.725 3.960 -0.038 0.000 0.209 138 G C 0.021 174.809 174.900 -0.187 0.000 0.997 138 G CA -0.511 44.634 45.100 0.075 0.000 0.640 138 G HN 0.126 nan 8.290 nan 0.000 0.496 139 V N 1.548 121.345 119.914 -0.196 0.000 2.407 139 V HA 0.764 4.862 4.120 -0.038 0.000 0.278 139 V C 0.393 176.066 176.094 -0.702 0.000 1.037 139 V CA 0.426 62.508 62.300 -0.363 0.000 0.900 139 V CB 1.421 33.184 31.823 -0.102 0.000 0.983 139 V HN 0.699 nan 8.190 nan 0.000 0.459 140 S N 2.592 117.745 115.700 -0.911 0.000 2.556 140 S HA 0.585 5.033 4.470 -0.038 0.000 0.271 140 S C 0.232 174.371 174.600 -0.769 0.000 1.135 140 S CA 0.150 57.772 58.200 -0.964 0.000 0.858 140 S CB 2.254 64.774 63.200 -1.134 0.000 1.114 140 S HN 0.948 nan 8.310 nan 0.000 0.468 141 T N -0.724 113.543 114.554 -0.478 0.000 3.252 141 T HA 0.365 4.692 4.350 -0.038 0.000 0.286 141 T C 0.003 174.846 174.700 0.239 0.000 1.013 141 T CA -0.330 61.632 62.100 -0.231 0.000 0.914 141 T CB -0.650 68.180 68.868 -0.062 0.000 1.131 141 T HN 0.661 nan 8.240 nan 0.000 0.529 142 C N 1.348 120.839 119.300 0.319 0.000 2.892 142 C HA 0.784 5.221 4.460 -0.038 0.000 0.360 142 C C 1.572 176.895 174.990 0.556 0.000 1.054 142 C CA -0.058 59.232 59.018 0.454 0.000 1.326 142 C CB -0.212 27.686 27.740 0.264 0.000 1.806 142 C HN 0.613 nan 8.230 nan 0.000 0.490 143 A N 3.480 126.673 122.820 0.622 0.000 2.015 143 A HA -0.009 4.288 4.320 -0.038 0.000 0.219 143 A C 2.001 179.768 177.584 0.305 0.000 1.163 143 A CA 2.461 54.737 52.037 0.398 0.000 0.646 143 A CB -0.513 18.629 19.000 0.236 0.000 0.806 143 A HN 0.870 nan 8.150 nan 0.000 0.448 144 T N -0.864 113.942 114.554 0.419 0.000 2.867 144 T HA -0.146 4.181 4.350 -0.038 0.000 0.268 144 T C 1.867 176.709 174.700 0.236 0.000 1.057 144 T CA 1.520 63.855 62.100 0.391 0.000 1.136 144 T CB -0.552 68.531 68.868 0.358 0.000 0.874 144 T HN 0.632 nan 8.240 nan 0.000 0.466 145 C N 1.076 120.509 119.300 0.221 0.000 2.489 145 C HA 0.022 4.459 4.460 -0.038 0.000 0.279 145 C C 2.463 177.538 174.990 0.142 0.000 1.266 145 C CA 0.269 59.379 59.018 0.153 0.000 1.707 145 C CB -0.562 27.253 27.740 0.126 0.000 2.059 145 C HN 0.565 nan 8.230 nan 0.000 0.481 146 D N -0.551 119.984 120.400 0.224 0.000 2.455 146 D HA 0.078 4.695 4.640 -0.038 0.000 0.228 146 D C 2.224 178.774 176.300 0.417 0.000 1.070 146 D CA 0.808 55.003 54.000 0.324 0.000 0.881 146 D CB -0.095 40.937 40.800 0.387 0.000 1.087 146 D HN 0.483 nan 8.370 nan 0.000 0.498 147 G N 1.068 109.955 108.800 0.144 0.000 2.440 147 G HA2 -0.300 3.637 3.960 -0.038 0.000 0.218 147 G HA3 -0.300 3.637 3.960 -0.038 0.000 0.218 147 G C 1.421 175.843 174.900 -0.796 0.000 1.154 147 G CA 0.326 45.235 45.100 -0.319 0.000 0.767 147 G HN 0.250 nan 8.290 nan 0.000 0.552 148 F N 0.551 119.833 119.950 -1.113 0.000 2.192 148 F HA -0.066 4.439 4.527 -0.038 0.000 0.301 148 F C 2.045 177.684 175.800 -0.267 0.000 1.079 148 F CA 1.469 58.971 58.000 -0.830 0.000 1.303 148 F CB -0.198 38.581 39.000 -0.370 0.000 1.024 148 F HN 0.168 nan 8.300 nan 0.000 0.494 149 F N -0.737 119.028 119.950 -0.308 0.000 2.408 149 F HA -0.192 4.312 4.527 -0.038 0.000 0.300 149 F C 0.804 176.166 175.800 -0.731 0.000 1.090 149 F CA 0.878 58.570 58.000 -0.513 0.000 1.427 149 F CB -0.269 38.415 39.000 -0.526 0.000 1.070 149 F HN -0.016 nan 8.300 nan 0.000 0.549 150 Y N 0.519 120.661 120.300 -0.262 0.000 2.571 150 Y HA 0.222 4.749 4.550 -0.039 0.000 0.275 150 Y C 0.512 176.293 175.900 -0.200 0.000 1.179 150 Y CA -0.533 57.424 58.100 -0.238 0.000 1.242 150 Y CB -0.451 37.972 38.460 -0.062 0.000 1.126 150 Y HN -0.283 nan 8.280 nan 0.000 0.524 151 K N 0.846 121.118 120.400 -0.214 0.000 2.466 151 K HA 0.095 4.392 4.320 -0.038 0.000 0.278 151 K C 1.108 177.613 176.600 -0.159 0.000 1.048 151 K CA 1.070 57.266 56.287 -0.152 0.000 1.088 151 K CB -0.054 32.268 32.500 -0.297 0.000 0.884 151 K HN 0.596 nan 8.250 nan 0.000 0.478 152 G N 2.759 111.510 108.800 -0.081 0.000 2.176 152 G HA2 -0.303 3.634 3.960 -0.038 0.000 0.252 152 G HA3 -0.303 3.634 3.960 -0.038 0.000 0.252 152 G C -0.212 174.645 174.900 -0.072 0.000 1.024 152 G CA 0.482 45.535 45.100 -0.077 0.000 0.755 152 G HN 0.560 nan 8.290 nan 0.000 0.507 153 K N -1.001 119.375 120.400 -0.041 0.000 2.261 153 K HA 0.685 4.982 4.320 -0.038 0.000 0.242 153 K C -0.090 176.518 176.600 0.015 0.000 1.083 153 K CA -1.033 55.248 56.287 -0.009 0.000 0.880 153 K CB 1.422 33.940 32.500 0.029 0.000 1.353 153 K HN 0.092 nan 8.250 nan 0.000 0.486 154 K N 1.265 121.676 120.400 0.019 0.000 2.207 154 K HA 0.487 4.785 4.320 -0.038 0.000 0.255 154 K C -0.877 175.707 176.600 -0.027 0.000 0.941 154 K CA -0.816 55.464 56.287 -0.012 0.000 0.825 154 K CB 2.004 34.490 32.500 -0.024 0.000 1.119 154 K HN 0.429 nan 8.250 nan 0.000 0.430 155 V N -1.258 118.617 119.914 -0.065 0.000 3.078 155 V HA 0.633 4.730 4.120 -0.038 0.000 0.311 155 V C -0.830 175.217 176.094 -0.078 0.000 1.138 155 V CA -0.907 61.337 62.300 -0.092 0.000 1.007 155 V CB 1.956 33.689 31.823 -0.151 0.000 1.045 155 V HN 0.428 nan 8.190 nan 0.000 0.432 156 V N 2.554 122.436 119.914 -0.053 0.000 2.581 156 V HA 0.680 4.777 4.120 -0.038 0.000 0.303 156 V C -0.292 175.799 176.094 -0.004 0.000 1.041 156 V CA -0.448 61.819 62.300 -0.056 0.000 0.907 156 V CB 1.909 33.694 31.823 -0.063 0.000 0.994 156 V HN 0.832 nan 8.190 nan 0.000 0.442 157 V N 5.804 125.702 119.914 -0.027 0.000 2.540 157 V HA 0.557 4.654 4.120 -0.038 0.000 0.302 157 V C -0.414 175.692 176.094 0.020 0.000 1.035 157 V CA -0.440 61.888 62.300 0.047 0.000 0.873 157 V CB 1.843 33.708 31.823 0.069 0.000 0.992 157 V HN 0.657 nan 8.190 nan 0.000 0.428 158 I N 3.714 124.312 120.570 0.045 0.000 2.465 158 I HA 0.895 5.042 4.170 -0.038 0.000 0.291 158 I C 0.470 176.667 176.117 0.132 0.000 1.014 158 I CA -0.192 61.144 61.300 0.060 0.000 1.093 158 I CB 1.890 39.901 38.000 0.018 0.000 1.267 158 I HN 0.869 nan 8.210 nan 0.000 0.431 159 G N 3.221 112.128 108.800 0.179 0.000 2.339 159 G HA2 0.330 4.267 3.960 -0.038 0.000 0.381 159 G HA3 0.330 4.267 3.960 -0.038 0.000 0.381 159 G C -0.271 174.684 174.900 0.092 0.000 1.400 159 G CA -0.223 44.998 45.100 0.202 0.000 1.002 159 G HN 0.902 nan 8.290 nan 0.000 0.633 160 G N -0.988 107.825 108.800 0.023 0.000 4.399 160 G HA2 0.668 4.605 3.960 -0.038 0.000 0.268 160 G HA3 0.668 4.605 3.960 -0.038 0.000 0.268 160 G C 0.635 175.515 174.900 -0.034 0.000 1.038 160 G CA 1.206 46.172 45.100 -0.223 0.000 0.811 160 G HN 1.480 nan 8.290 nan 0.000 0.408 161 G N -0.104 108.724 108.800 0.047 0.000 2.532 161 G HA2 0.398 4.335 3.960 -0.038 0.000 0.291 161 G HA3 0.398 4.335 3.960 -0.038 0.000 0.291 161 G C 0.408 175.319 174.900 0.019 0.000 1.349 161 G CA -0.080 45.050 45.100 0.050 0.000 1.038 161 G HN -0.089 nan 8.290 nan 0.000 0.518 162 D N -0.199 120.206 120.400 0.009 0.000 2.123 162 D HA -0.141 4.476 4.640 -0.038 0.000 0.196 162 D C 2.704 178.966 176.300 -0.063 0.000 0.992 162 D CA 1.619 55.605 54.000 -0.024 0.000 0.833 162 D CB -0.382 40.407 40.800 -0.018 0.000 0.954 162 D HN 0.334 nan 8.370 nan 0.000 0.455 163 A N 1.093 123.879 122.820 -0.057 0.000 1.877 163 A HA -0.088 4.209 4.320 -0.038 0.000 0.216 163 A C 2.350 179.711 177.584 -0.372 0.000 1.186 163 A CA 2.490 54.418 52.037 -0.183 0.000 0.620 163 A CB -0.827 18.145 19.000 -0.046 0.000 0.822 163 A HN 0.246 nan 8.150 nan 0.000 0.443 164 A N -0.125 122.626 122.820 -0.115 0.000 1.883 164 A HA -0.042 4.255 4.320 -0.038 0.000 0.217 164 A C 2.372 179.913 177.584 -0.072 0.000 1.186 164 A CA 2.596 54.634 52.037 0.003 0.000 0.624 164 A CB -1.290 17.806 19.000 0.160 0.000 0.822 164 A HN 1.167 nan 8.150 nan 0.000 0.444 165 V N -2.335 117.547 119.914 -0.053 0.000 2.379 165 V HA -0.159 3.938 4.120 -0.038 0.000 0.245 165 V C 1.980 178.032 176.094 -0.071 0.000 1.044 165 V CA 2.208 64.490 62.300 -0.031 0.000 1.036 165 V CB -1.086 30.725 31.823 -0.020 0.000 0.664 165 V HN 0.546 nan 8.190 nan 0.000 0.453 166 E N 0.407 120.541 120.200 -0.111 0.000 2.047 166 E HA -0.202 4.125 4.350 -0.038 0.000 0.191 166 E C 2.248 178.791 176.600 -0.096 0.000 0.987 166 E CA 1.564 57.900 56.400 -0.107 0.000 0.799 166 E CB -0.144 29.482 29.700 -0.124 0.000 0.752 166 E HN 0.706 nan 8.360 nan 0.000 0.449 167 E N -0.105 119.972 120.200 -0.205 0.000 2.106 167 E HA -0.100 4.227 4.350 -0.038 0.000 0.192 167 E C 1.954 178.524 176.600 -0.050 0.000 0.984 167 E CA 1.217 57.512 56.400 -0.174 0.000 0.806 167 E CB -0.376 28.868 29.700 -0.760 0.000 0.750 167 E HN 0.290 nan 8.360 nan 0.000 0.458 168 G N 0.480 109.231 108.800 -0.082 0.000 2.446 168 G HA2 -0.311 3.626 3.960 -0.038 0.000 0.217 168 G HA3 -0.311 3.626 3.960 -0.038 0.000 0.217 168 G C 1.560 176.436 174.900 -0.040 0.000 1.168 168 G CA 1.235 46.301 45.100 -0.058 0.000 0.771 168 G HN 0.218 nan 8.290 nan 0.000 0.551 169 M N -0.535 119.060 119.600 -0.008 0.000 2.080 169 M HA 0.023 4.480 4.480 -0.038 0.000 0.260 169 M C 2.368 178.713 176.300 0.075 0.000 1.068 169 M CA 1.293 56.604 55.300 0.018 0.000 1.109 169 M CB -0.518 32.090 32.600 0.013 0.000 1.342 169 M HN 0.301 nan 8.290 nan 0.000 0.405 170 F N 1.293 121.195 119.950 -0.080 0.000 2.091 170 F HA -0.287 4.217 4.527 -0.038 0.000 0.299 170 F C 2.056 177.839 175.800 -0.029 0.000 1.103 170 F CA 1.145 59.114 58.000 -0.052 0.000 1.228 170 F CB 0.006 39.010 39.000 0.007 0.000 0.984 170 F HN 0.010 nan 8.300 nan 0.000 0.477 171 L N 0.220 121.423 121.223 -0.033 0.000 2.187 171 L HA -0.252 4.065 4.340 -0.038 0.000 0.213 171 L C 2.523 179.347 176.870 -0.077 0.000 1.100 171 L CA 1.768 56.553 54.840 -0.092 0.000 0.765 171 L CB -0.998 40.900 42.059 -0.267 0.000 0.904 171 L HN 0.349 nan 8.230 nan 0.000 0.437 172 T N -3.574 110.918 114.554 -0.103 0.000 3.007 172 T HA -0.169 4.158 4.350 -0.038 0.000 0.270 172 T C 1.653 176.237 174.700 -0.194 0.000 1.107 172 T CA 0.733 62.767 62.100 -0.109 0.000 1.118 172 T CB -0.228 68.600 68.868 -0.068 0.000 0.889 172 T HN 0.315 nan 8.240 nan 0.000 0.506 173 K N 0.034 120.204 120.400 -0.383 0.000 2.360 173 K HA 0.065 4.362 4.320 -0.038 0.000 0.201 173 K C 1.117 177.302 176.600 -0.692 0.000 1.046 173 K CA 1.191 57.117 56.287 -0.603 0.000 0.945 173 K CB -0.172 31.820 32.500 -0.847 0.000 0.750 173 K HN 0.525 nan 8.250 nan 0.000 0.464 174 F N 0.177 120.055 119.950 -0.120 0.000 2.539 174 F HA 0.263 4.767 4.527 -0.039 0.000 0.277 174 F C 1.099 176.834 175.800 -0.109 0.000 0.925 174 F CA -0.751 57.173 58.000 -0.127 0.000 1.193 174 F CB -0.458 38.454 39.000 -0.147 0.000 1.128 174 F HN -0.227 nan 8.300 nan 0.000 0.740 175 A N 1.073 123.957 122.820 0.107 0.000 2.445 175 A HA 0.110 4.407 4.320 -0.038 0.000 0.242 175 A C 0.726 178.303 177.584 -0.013 0.000 1.075 175 A CA -0.187 51.872 52.037 0.036 0.000 0.777 175 A CB -0.059 18.944 19.000 0.006 0.000 1.013 175 A HN 0.347 nan 8.150 nan 0.000 0.493 176 D N 0.353 120.742 120.400 -0.018 0.000 2.117 176 D HA -0.045 4.572 4.640 -0.038 0.000 0.197 176 D C 0.473 176.756 176.300 -0.030 0.000 0.987 176 D CA 2.012 55.996 54.000 -0.026 0.000 0.829 176 D CB 0.167 40.952 40.800 -0.026 0.000 0.961 176 D HN 0.874 nan 8.370 nan 0.000 0.460 177 E N -0.895 119.284 120.200 -0.034 0.000 2.331 177 E HA 0.553 4.880 4.350 -0.038 0.000 0.275 177 E C -1.394 175.166 176.600 -0.067 0.000 0.895 177 E CA -0.876 55.497 56.400 -0.046 0.000 0.753 177 E CB 2.485 32.161 29.700 -0.039 0.000 1.216 177 E HN -0.293 nan 8.360 nan 0.000 0.434 178 V N 2.112 121.972 119.914 -0.090 0.000 2.407 178 V HA 0.407 4.504 4.120 -0.038 0.000 0.291 178 V C -0.661 175.328 176.094 -0.175 0.000 1.018 178 V CA -0.534 61.689 62.300 -0.129 0.000 0.842 178 V CB 1.794 33.533 31.823 -0.140 0.000 0.996 178 V HN 0.833 nan 8.190 nan 0.000 0.426 179 T N 4.619 119.068 114.554 -0.176 0.000 2.788 179 T HA 0.454 4.781 4.350 -0.038 0.000 0.296 179 T C -0.157 174.380 174.700 -0.271 0.000 1.009 179 T CA -0.312 61.657 62.100 -0.219 0.000 0.949 179 T CB 1.392 70.176 68.868 -0.141 0.000 0.946 179 T HN 0.308 nan 8.240 nan 0.000 0.453 180 V N 5.524 125.155 119.914 -0.473 0.000 2.498 180 V HA 0.437 4.534 4.120 -0.038 0.000 0.279 180 V C 0.085 175.992 176.094 -0.312 0.000 1.048 180 V CA -0.476 61.557 62.300 -0.445 0.000 0.967 180 V CB 0.844 32.187 31.823 -0.800 0.000 0.988 180 V HN 0.763 nan 8.190 nan 0.000 0.473 181 I N 4.706 125.186 120.570 -0.150 0.000 2.447 181 I HA 0.452 4.599 4.170 -0.038 0.000 0.287 181 I C -0.842 175.308 176.117 0.055 0.000 1.023 181 I CA -0.531 60.722 61.300 -0.079 0.000 1.083 181 I CB 1.596 39.564 38.000 -0.054 0.000 1.245 181 I HN 0.629 nan 8.210 nan 0.000 0.434 182 H N 5.980 125.015 119.070 -0.059 0.000 2.637 182 H HA 0.399 4.932 4.556 -0.038 0.000 0.363 182 H C 0.612 176.011 175.328 0.118 0.000 1.131 182 H CA -0.939 55.143 56.048 0.057 0.000 1.183 182 H CB 1.738 31.573 29.762 0.122 0.000 1.637 182 H HN 0.515 nan 8.280 nan 0.000 0.531 183 R N 3.667 123.976 120.500 -0.318 0.000 2.235 183 R HA 0.123 4.440 4.340 -0.038 0.000 0.213 183 R C -0.238 175.961 176.300 -0.169 0.000 1.059 183 R CA 0.738 56.724 56.100 -0.191 0.000 0.997 183 R CB -0.132 30.080 30.300 -0.146 0.000 0.884 183 R HN 0.525 nan 8.270 nan 0.000 0.462 184 R N 0.231 120.539 120.500 -0.319 0.000 3.006 184 R HA 0.161 4.478 4.340 -0.038 0.000 0.235 184 R C -0.005 176.463 176.300 0.279 0.000 1.362 184 R CA -0.024 56.055 56.100 -0.035 0.000 1.067 184 R CB 0.683 30.964 30.300 -0.033 0.000 1.396 184 R HN 0.151 nan 8.270 nan 0.000 0.504 185 D N -1.409 119.126 120.400 0.225 0.000 2.398 185 D HA -0.005 4.612 4.640 -0.038 0.000 0.210 185 D C 0.042 176.243 176.300 -0.165 0.000 1.094 185 D CA 0.012 54.078 54.000 0.110 0.000 0.839 185 D CB 0.382 41.136 40.800 -0.075 0.000 0.963 185 D HN 0.464 nan 8.370 nan 0.000 0.506 186 T N -2.149 112.488 114.554 0.138 0.000 2.906 186 T HA 0.598 4.925 4.350 -0.038 0.000 0.295 186 T C -0.654 174.261 174.700 0.359 0.000 1.075 186 T CA -1.044 61.116 62.100 0.099 0.000 1.005 186 T CB 1.852 70.739 68.868 0.030 0.000 1.136 186 T HN -0.127 nan 8.240 nan 0.000 0.498 187 L N 1.574 122.948 121.223 0.251 0.000 2.343 187 L HA 0.576 4.893 4.340 -0.038 0.000 0.275 187 L C 1.611 178.545 176.870 0.108 0.000 1.056 187 L CA -0.587 54.344 54.840 0.152 0.000 0.804 187 L CB 1.315 43.457 42.059 0.138 0.000 1.203 187 L HN 0.820 nan 8.230 nan 0.000 0.440 188 R N 1.231 121.782 120.500 0.085 0.000 2.240 188 R HA 0.231 4.548 4.340 -0.038 0.000 0.203 188 R C 0.450 176.775 176.300 0.042 0.000 1.011 188 R CA 0.247 56.392 56.100 0.075 0.000 1.007 188 R CB 0.278 30.633 30.300 0.091 0.000 0.911 188 R HN 0.786 nan 8.270 nan 0.000 0.468 189 A N 1.645 124.479 122.820 0.024 0.000 2.547 189 A HA -0.068 4.229 4.320 -0.038 0.000 0.233 189 A C 0.083 177.664 177.584 -0.006 0.000 1.067 189 A CA -0.248 51.789 52.037 0.000 0.000 0.763 189 A CB 0.014 19.001 19.000 -0.023 0.000 1.007 189 A HN 0.309 nan 8.150 nan 0.000 0.506 190 N N 0.089 118.781 118.700 -0.013 0.000 2.344 190 N HA 0.001 4.718 4.740 -0.038 0.000 0.236 190 N C 0.971 176.464 175.510 -0.028 0.000 1.279 190 N CA 0.538 53.578 53.050 -0.015 0.000 0.882 190 N CB 0.384 38.861 38.487 -0.016 0.000 1.110 190 N HN 0.582 nan 8.380 nan 0.000 0.436 191 K N 0.716 121.104 120.400 -0.020 0.000 2.155 191 K HA -0.061 4.236 4.320 -0.038 0.000 0.203 191 K C 1.520 178.098 176.600 -0.036 0.000 1.052 191 K CA 0.617 56.892 56.287 -0.020 0.000 0.948 191 K CB -0.157 32.342 32.500 -0.002 0.000 0.728 191 K HN 0.359 nan 8.250 nan 0.000 0.448 192 V N 1.380 121.274 119.914 -0.033 0.000 2.343 192 V HA -0.255 3.842 4.120 -0.038 0.000 0.247 192 V C 2.161 178.220 176.094 -0.059 0.000 1.051 192 V CA 2.138 64.417 62.300 -0.035 0.000 1.036 192 V CB -0.327 31.480 31.823 -0.026 0.000 0.654 192 V HN 0.345 nan 8.190 nan 0.000 0.451 193 A N -0.980 121.797 122.820 -0.071 0.000 1.865 193 A HA -0.305 3.992 4.320 -0.038 0.000 0.217 193 A C 2.060 179.543 177.584 -0.168 0.000 1.191 193 A CA 2.185 54.166 52.037 -0.094 0.000 0.623 193 A CB -0.691 18.261 19.000 -0.080 0.000 0.826 193 A HN 0.692 nan 8.150 nan 0.000 0.444 194 Q N -0.658 119.007 119.800 -0.225 0.000 2.029 194 Q HA -0.252 4.066 4.340 -0.038 0.000 0.209 194 Q C 2.493 178.127 176.000 -0.610 0.000 0.999 194 Q CA 1.743 57.241 55.803 -0.508 0.000 0.857 194 Q CB -0.532 28.000 28.738 -0.344 0.000 0.926 194 Q HN 0.685 nan 8.270 nan 0.000 0.415 195 A N 1.379 124.076 122.820 -0.205 0.000 1.884 195 A HA -0.292 4.005 4.320 -0.038 0.000 0.219 195 A C 2.052 179.618 177.584 -0.030 0.000 1.197 195 A CA 2.041 54.065 52.037 -0.022 0.000 0.637 195 A CB -0.664 18.347 19.000 0.018 0.000 0.827 195 A HN 0.281 nan 8.150 nan 0.000 0.450 196 R N -0.864 119.597 120.500 -0.065 0.000 2.096 196 R HA -0.066 4.251 4.340 -0.038 0.000 0.235 196 R C 2.466 178.758 176.300 -0.013 0.000 1.127 196 R CA 1.202 57.286 56.100 -0.027 0.000 0.968 196 R CB -0.433 29.847 30.300 -0.033 0.000 0.861 196 R HN 0.555 nan 8.270 nan 0.000 0.440 197 A N 0.558 123.324 122.820 -0.090 0.000 1.898 197 A HA -0.120 4.177 4.320 -0.038 0.000 0.216 197 A C 1.748 179.439 177.584 0.179 0.000 1.181 197 A CA 1.043 53.091 52.037 0.019 0.000 0.620 197 A CB -0.486 18.525 19.000 0.019 0.000 0.819 197 A HN 0.169 nan 8.150 nan 0.000 0.442 198 F N 0.286 120.303 119.950 0.110 0.000 2.216 198 F HA -0.075 4.430 4.527 -0.038 0.000 0.300 198 F C 2.689 178.543 175.800 0.090 0.000 1.085 198 F CA 0.454 58.498 58.000 0.073 0.000 1.326 198 F CB -0.971 38.012 39.000 -0.028 0.000 1.027 198 F HN 0.271 nan 8.300 nan 0.000 0.497 199 A N -0.895 122.062 122.820 0.228 0.000 2.072 199 A HA -0.064 4.233 4.320 -0.038 0.000 0.216 199 A C 1.214 178.868 177.584 0.117 0.000 1.156 199 A CA 0.168 52.291 52.037 0.144 0.000 0.701 199 A CB -0.686 18.371 19.000 0.095 0.000 0.816 199 A HN 0.212 nan 8.150 nan 0.000 0.458 200 N N 1.220 119.993 118.700 0.123 0.000 2.438 200 N HA 0.060 4.777 4.740 -0.038 0.000 0.267 200 N C -1.659 173.912 175.510 0.103 0.000 1.222 200 N CA -1.439 51.666 53.050 0.091 0.000 0.930 200 N CB 1.155 39.689 38.487 0.079 0.000 1.083 200 N HN 0.152 nan 8.380 nan 0.000 0.476 201 P HA -0.043 nan 4.420 nan 0.000 0.229 201 P C 0.250 177.577 177.300 0.044 0.000 1.160 201 P CA 1.007 64.144 63.100 0.061 0.000 0.777 201 P CB 0.432 32.156 31.700 0.039 0.000 0.814 202 K N -1.098 119.318 120.400 0.027 0.000 2.404 202 K HA 0.233 4.531 4.320 -0.038 0.000 0.194 202 K C 0.918 177.509 176.600 -0.016 0.000 1.023 202 K CA 0.093 56.380 56.287 -0.001 0.000 1.094 202 K CB -0.004 32.484 32.500 -0.020 0.000 0.841 202 K HN 0.223 nan 8.250 nan 0.000 0.523 203 M N 1.251 120.860 119.600 0.015 0.000 2.268 203 M HA 0.276 4.733 4.480 -0.038 0.000 0.344 203 M C -0.719 175.594 176.300 0.021 0.000 1.106 203 M CA -0.341 54.938 55.300 -0.035 0.000 1.010 203 M CB 1.768 34.366 32.600 -0.003 0.000 1.649 203 M HN -0.201 nan 8.290 nan 0.000 0.443 204 K N 2.239 122.572 120.400 -0.112 0.000 2.318 204 K HA 0.721 5.018 4.320 -0.038 0.000 0.249 204 K C -1.575 174.891 176.600 -0.224 0.000 0.942 204 K CA -0.565 55.711 56.287 -0.019 0.000 0.808 204 K CB 2.349 34.836 32.500 -0.023 0.000 1.189 204 K HN 0.372 nan 8.250 nan 0.000 0.428 205 F N 1.957 121.844 119.950 -0.106 0.000 2.529 205 F HA 0.457 4.961 4.527 -0.039 0.000 0.320 205 F C -0.323 175.146 175.800 -0.552 0.000 1.118 205 F CA -1.050 56.708 58.000 -0.403 0.000 0.915 205 F CB 1.475 40.178 39.000 -0.494 0.000 1.161 205 F HN 0.397 nan 8.300 nan 0.000 0.445 206 I N 1.579 121.885 120.570 -0.440 0.000 2.418 206 I HA 0.620 4.767 4.170 -0.038 0.000 0.287 206 I C -1.745 174.203 176.117 -0.282 0.000 1.008 206 I CA -0.570 60.559 61.300 -0.285 0.000 1.104 206 I CB 0.889 38.836 38.000 -0.088 0.000 1.264 206 I HN 0.498 nan 8.210 nan 0.000 0.438 207 W N 4.977 126.366 121.300 0.148 0.000 2.436 207 W HA 0.524 5.161 4.660 -0.039 0.000 0.347 207 W C 0.076 176.642 176.519 0.078 0.000 1.136 207 W CA -0.123 57.308 57.345 0.143 0.000 1.286 207 W CB 0.566 30.098 29.460 0.120 0.000 1.253 207 W HN 0.573 nan 8.180 nan 0.000 0.617 208 D N 0.876 121.458 120.400 0.303 0.000 2.723 208 D HA -0.153 4.464 4.640 -0.038 0.000 0.236 208 D C -0.236 176.117 176.300 0.088 0.000 1.138 208 D CA 1.628 55.718 54.000 0.149 0.000 0.676 208 D CB -1.589 39.295 40.800 0.139 0.000 1.069 208 D HN 0.444 nan 8.370 nan 0.000 0.430 209 T N -3.480 111.112 114.554 0.064 0.000 2.952 209 T HA 0.721 5.048 4.350 -0.038 0.000 0.305 209 T C -0.367 174.342 174.700 0.014 0.000 1.064 209 T CA -0.394 61.727 62.100 0.035 0.000 1.008 209 T CB 2.445 71.333 68.868 0.034 0.000 1.078 209 T HN 0.264 nan 8.240 nan 0.000 0.459 210 A N 2.483 125.308 122.820 0.008 0.000 2.306 210 A HA 0.721 5.018 4.320 -0.038 0.000 0.314 210 A C 0.075 177.660 177.584 0.002 0.000 1.164 210 A CA -0.785 51.253 52.037 0.003 0.000 0.822 210 A CB 0.760 19.761 19.000 0.001 0.000 1.130 210 A HN 0.948 nan 8.150 nan 0.000 0.496 211 V N 3.077 122.991 119.914 -0.000 0.000 2.408 211 V HA 0.121 4.218 4.120 -0.038 0.000 0.267 211 V C 0.850 176.941 176.094 -0.004 0.000 1.047 211 V CA 0.148 62.445 62.300 -0.006 0.000 0.937 211 V CB 0.564 32.381 31.823 -0.010 0.000 0.999 211 V HN 1.106 nan 8.190 nan 0.000 0.472 212 E N 3.098 123.296 120.200 -0.004 0.000 2.216 212 E HA 0.132 4.459 4.350 -0.038 0.000 0.192 212 E C 0.078 176.679 176.600 0.001 0.000 0.973 212 E CA 0.471 56.870 56.400 -0.001 0.000 0.851 212 E CB 0.692 30.392 29.700 -0.000 0.000 0.804 212 E HN 0.760 nan 8.360 nan 0.000 0.477 213 E N 0.371 120.571 120.200 -0.001 0.000 2.390 213 E HA 0.452 4.779 4.350 -0.038 0.000 0.277 213 E C -1.016 175.581 176.600 -0.005 0.000 0.939 213 E CA -0.499 55.906 56.400 0.008 0.000 0.769 213 E CB 2.579 32.286 29.700 0.012 0.000 1.251 213 E HN -0.080 nan 8.360 nan 0.000 0.450 214 I N 1.918 122.495 120.570 0.012 0.000 2.404 214 I HA 0.247 4.394 4.170 -0.038 0.000 0.293 214 I C -0.420 175.662 176.117 -0.057 0.000 0.992 214 I CA -0.335 60.944 61.300 -0.034 0.000 1.149 214 I CB 1.511 39.509 38.000 -0.002 0.000 1.315 214 I HN 0.290 nan 8.210 nan 0.000 0.446 215 Q N 3.733 123.406 119.800 -0.212 0.000 2.413 215 Q HA 0.877 5.194 4.340 -0.038 0.000 0.276 215 Q C -0.313 175.348 176.000 -0.565 0.000 1.099 215 Q CA -0.918 54.749 55.803 -0.227 0.000 0.814 215 Q CB 3.106 31.788 28.738 -0.093 0.000 1.379 215 Q HN 0.847 nan 8.270 nan 0.000 0.436 216 G N -0.689 107.845 108.800 -0.443 0.000 2.341 216 G HA2 0.526 4.463 3.960 -0.038 0.000 0.299 216 G HA3 0.526 4.463 3.960 -0.038 0.000 0.299 216 G C -0.986 174.012 174.900 0.165 0.000 1.274 216 G CA -0.028 44.870 45.100 -0.337 0.000 0.853 216 G HN 0.591 nan 8.290 nan 0.000 0.493 217 A N -0.795 122.149 122.820 0.208 0.000 2.283 217 A HA 0.445 4.743 4.320 -0.038 0.000 0.225 217 A C 1.698 179.475 177.584 0.322 0.000 2.109 217 A CA 1.622 53.803 52.037 0.240 0.000 0.889 217 A CB -0.324 18.753 19.000 0.127 0.000 1.437 217 A HN 0.717 nan 8.150 nan 0.000 0.595 218 D N -0.085 120.464 120.400 0.248 0.000 2.301 218 D HA 0.052 4.670 4.640 -0.038 0.000 0.206 218 D C 0.954 177.457 176.300 0.339 0.000 0.979 218 D CA 1.233 55.363 54.000 0.217 0.000 0.874 218 D CB -0.168 40.708 40.800 0.128 0.000 0.968 218 D HN 0.424 nan 8.370 nan 0.000 0.510 219 S N -0.415 115.490 115.700 0.343 0.000 2.667 219 S HA 0.492 4.939 4.470 -0.038 0.000 0.292 219 S C -0.326 174.265 174.600 -0.015 0.000 1.126 219 S CA -0.920 57.463 58.200 0.305 0.000 0.881 219 S CB 1.935 65.266 63.200 0.219 0.000 1.132 219 S HN -0.082 nan 8.310 nan 0.000 0.492 220 V N 2.764 122.569 119.914 -0.182 0.000 2.644 220 V HA 0.204 4.301 4.120 -0.038 0.000 0.305 220 V C 1.477 177.443 176.094 -0.214 0.000 1.053 220 V CA 1.076 63.119 62.300 -0.429 0.000 1.186 220 V CB 0.572 32.237 31.823 -0.263 0.000 0.895 220 V HN 1.162 nan 8.190 nan 0.000 0.490 221 S N 1.952 117.497 115.700 -0.257 0.000 2.649 221 S HA 0.506 4.953 4.470 -0.038 0.000 0.246 221 S C 0.433 174.964 174.600 -0.115 0.000 1.057 221 S CA 0.298 58.421 58.200 -0.129 0.000 1.051 221 S CB 0.939 64.085 63.200 -0.089 0.000 1.018 221 S HN 1.318 nan 8.310 nan 0.000 0.569 222 G N 0.679 109.388 108.800 -0.153 0.000 2.495 222 G HA2 0.536 4.473 3.960 -0.038 0.000 0.294 222 G HA3 0.536 4.473 3.960 -0.038 0.000 0.294 222 G C -1.536 173.298 174.900 -0.110 0.000 1.397 222 G CA -0.066 44.971 45.100 -0.107 0.000 0.790 222 G HN 1.096 nan 8.290 nan 0.000 0.486 223 V N -2.345 117.524 119.914 -0.075 0.000 2.876 223 V HA 0.851 4.948 4.120 -0.038 0.000 0.312 223 V C -0.421 175.650 176.094 -0.039 0.000 1.085 223 V CA -1.286 60.978 62.300 -0.060 0.000 0.945 223 V CB 1.878 33.667 31.823 -0.057 0.000 1.017 223 V HN 0.926 nan 8.190 nan 0.000 0.428 224 K N 3.006 123.389 120.400 -0.027 0.000 2.183 224 K HA 0.720 5.017 4.320 -0.038 0.000 0.274 224 K C -1.326 175.267 176.600 -0.013 0.000 1.009 224 K CA -0.645 55.633 56.287 -0.016 0.000 0.888 224 K CB 1.204 33.699 32.500 -0.008 0.000 1.078 224 K HN 0.823 nan 8.250 nan 0.000 0.459 225 L N 3.911 125.128 121.223 -0.010 0.000 2.342 225 L HA 0.577 4.894 4.340 -0.038 0.000 0.271 225 L C -0.249 176.621 176.870 0.001 0.000 1.008 225 L CA -1.044 53.793 54.840 -0.006 0.000 0.818 225 L CB 1.990 44.044 42.059 -0.008 0.000 1.296 225 L HN 0.624 nan 8.230 nan 0.000 0.427 226 R N 1.941 122.444 120.500 0.004 0.000 2.502 226 R HA 0.253 4.570 4.340 -0.038 0.000 0.300 226 R C -0.813 175.497 176.300 0.015 0.000 0.984 226 R CA -0.683 55.422 56.100 0.009 0.000 0.882 226 R CB 1.337 31.642 30.300 0.007 0.000 1.180 226 R HN 0.586 nan 8.270 nan 0.000 0.444 227 N N 5.219 123.931 118.700 0.021 0.000 2.452 227 N HA 0.025 4.742 4.740 -0.038 0.000 0.266 227 N C -0.036 175.490 175.510 0.027 0.000 1.175 227 N CA 0.131 53.200 53.050 0.031 0.000 0.945 227 N CB 0.755 39.264 38.487 0.036 0.000 1.063 227 N HN 0.648 nan 8.380 nan 0.000 0.472 228 L N 3.898 125.139 121.223 0.030 0.000 2.888 228 L HA 0.194 4.512 4.340 -0.038 0.000 0.237 228 L C 1.241 178.126 176.870 0.025 0.000 1.288 228 L CA 0.087 54.940 54.840 0.022 0.000 1.110 228 L CB -0.110 41.959 42.059 0.017 0.000 1.441 228 L HN 0.494 nan 8.230 nan 0.000 0.474 229 K N -1.125 119.292 120.400 0.029 0.000 2.604 229 K HA 0.080 4.377 4.320 -0.038 0.000 0.201 229 K C 1.412 178.026 176.600 0.023 0.000 1.733 229 K CA 0.770 57.073 56.287 0.027 0.000 1.115 229 K CB 1.048 33.570 32.500 0.036 0.000 1.532 229 K HN 0.277 nan 8.250 nan 0.000 0.595 230 T N -2.721 111.848 114.554 0.025 0.000 2.975 230 T HA 0.182 4.509 4.350 -0.038 0.000 0.257 230 T C 1.239 175.949 174.700 0.017 0.000 1.003 230 T CA 0.717 62.830 62.100 0.021 0.000 0.932 230 T CB 0.811 69.694 68.868 0.025 0.000 1.087 230 T HN 0.223 nan 8.240 nan 0.000 0.512 231 G N 2.174 110.984 108.800 0.017 0.000 2.249 231 G HA2 -0.239 3.698 3.960 -0.038 0.000 0.273 231 G HA3 -0.239 3.698 3.960 -0.038 0.000 0.273 231 G C -0.409 174.498 174.900 0.012 0.000 1.036 231 G CA 0.251 45.359 45.100 0.013 0.000 0.824 231 G HN 0.739 nan 8.290 nan 0.000 0.504 232 E N -0.485 119.724 120.200 0.015 0.000 2.174 232 E HA 0.525 4.853 4.350 -0.038 0.000 0.282 232 E C 0.071 176.678 176.600 0.011 0.000 0.992 232 E CA -0.932 55.476 56.400 0.013 0.000 0.803 232 E CB 2.401 32.111 29.700 0.016 0.000 1.090 232 E HN 0.089 nan 8.360 nan 0.000 0.396 233 V N 2.642 122.561 119.914 0.008 0.000 2.539 233 V HA 0.445 4.542 4.120 -0.038 0.000 0.292 233 V C 0.054 176.151 176.094 0.004 0.000 1.045 233 V CA -0.260 62.043 62.300 0.006 0.000 0.945 233 V CB 1.443 33.269 31.823 0.004 0.000 0.993 233 V HN 0.897 nan 8.190 nan 0.000 0.464 234 S N 2.847 118.548 115.700 0.001 0.000 2.625 234 S HA 0.670 5.117 4.470 -0.038 0.000 0.271 234 S C -1.434 173.162 174.600 -0.006 0.000 1.161 234 S CA -1.072 57.128 58.200 -0.001 0.000 0.820 234 S CB 2.372 65.572 63.200 0.000 0.000 1.137 234 S HN 0.543 nan 8.310 nan 0.000 0.470 235 E N 0.203 120.398 120.200 -0.009 0.000 2.195 235 E HA 0.661 4.988 4.350 -0.038 0.000 0.271 235 E C -1.556 175.033 176.600 -0.019 0.000 0.923 235 E CA -0.688 55.703 56.400 -0.016 0.000 0.790 235 E CB 2.261 31.952 29.700 -0.015 0.000 1.155 235 E HN 0.555 nan 8.360 nan 0.000 0.402 236 L N 1.520 122.726 121.223 -0.028 0.000 2.409 236 L HA 0.527 4.844 4.340 -0.038 0.000 0.272 236 L C -0.885 175.961 176.870 -0.040 0.000 0.980 236 L CA -0.559 54.262 54.840 -0.031 0.000 0.826 236 L CB 1.651 43.689 42.059 -0.035 0.000 1.268 236 L HN 0.559 nan 8.230 nan 0.000 0.407 237 A N 3.119 125.918 122.820 -0.036 0.000 2.440 237 A HA 0.641 4.938 4.320 -0.038 0.000 0.251 237 A C 0.064 177.622 177.584 -0.045 0.000 1.089 237 A CA 0.310 52.323 52.037 -0.040 0.000 0.779 237 A CB 0.261 19.243 19.000 -0.031 0.000 1.022 237 A HN 0.806 nan 8.150 nan 0.000 0.492 238 T N 0.132 114.654 114.554 -0.052 0.000 2.942 238 T HA 0.352 4.679 4.350 -0.038 0.000 0.327 238 T C -0.344 174.331 174.700 -0.040 0.000 1.360 238 T CA -0.531 61.539 62.100 -0.051 0.000 1.055 238 T CB 1.200 70.028 68.868 -0.067 0.000 1.261 238 T HN 0.592 nan 8.240 nan 0.000 0.485 239 D N 1.506 121.904 120.400 -0.002 0.000 2.301 239 D HA 0.237 4.854 4.640 -0.038 0.000 0.206 239 D C 0.914 177.278 176.300 0.106 0.000 0.979 239 D CA 0.559 54.609 54.000 0.084 0.000 0.874 239 D CB 0.620 41.522 40.800 0.169 0.000 0.968 239 D HN 0.679 nan 8.370 nan 0.000 0.510 240 G N -0.267 108.472 108.800 -0.101 0.000 2.690 240 G HA2 0.491 4.428 3.960 -0.038 0.000 0.291 240 G HA3 0.491 4.428 3.960 -0.038 0.000 0.291 240 G C -1.566 173.217 174.900 -0.194 0.000 1.403 240 G CA -0.377 44.561 45.100 -0.270 0.000 0.864 240 G HN -0.079 nan 8.290 nan 0.000 0.480 241 V N 0.915 120.672 119.914 -0.261 0.000 2.409 241 V HA 0.442 4.539 4.120 -0.038 0.000 0.290 241 V C -1.240 174.648 176.094 -0.345 0.000 1.017 241 V CA -0.602 61.585 62.300 -0.188 0.000 0.841 241 V CB 0.951 32.679 31.823 -0.159 0.000 1.003 241 V HN 0.548 nan 8.190 nan 0.000 0.426 242 F N 5.221 124.996 119.950 -0.291 0.000 2.404 242 F HA 0.623 5.127 4.527 -0.039 0.000 0.354 242 F C 0.242 175.669 175.800 -0.622 0.000 1.122 242 F CA -0.550 57.187 58.000 -0.440 0.000 1.080 242 F CB 1.342 40.193 39.000 -0.249 0.000 1.131 242 F HN 0.261 nan 8.300 nan 0.000 0.471 243 I N 4.451 124.589 120.570 -0.719 0.000 2.406 243 I HA 0.334 4.481 4.170 -0.038 0.000 0.290 243 I C -1.030 174.647 176.117 -0.734 0.000 0.999 243 I CA -0.457 60.540 61.300 -0.506 0.000 1.124 243 I CB 1.312 39.179 38.000 -0.222 0.000 1.289 243 I HN 0.445 nan 8.210 nan 0.000 0.441 244 F N 7.213 127.209 119.950 0.077 0.000 2.710 244 F HA 0.345 4.849 4.527 -0.039 0.000 0.345 244 F C 0.708 176.547 175.800 0.066 0.000 1.362 244 F CA -0.449 57.599 58.000 0.080 0.000 1.175 244 F CB 0.642 39.702 39.000 0.100 0.000 1.561 244 F HN 0.376 nan 8.300 nan 0.000 0.593 245 I N -0.887 119.770 120.570 0.145 0.000 3.947 245 I HA 0.796 4.943 4.170 -0.038 0.000 0.327 245 I C 0.599 176.762 176.117 0.076 0.000 1.519 245 I CA -0.316 61.050 61.300 0.110 0.000 1.122 245 I CB 0.439 38.482 38.000 0.071 0.000 1.146 245 I HN 0.427 nan 8.210 nan 0.000 0.442 246 G N 1.192 110.038 108.800 0.075 0.000 2.592 246 G HA2 -0.086 3.851 3.960 -0.038 0.000 0.684 246 G HA3 -0.086 3.851 3.960 -0.038 0.000 0.684 246 G C -1.301 173.545 174.900 -0.089 0.000 1.291 246 G CA -0.712 44.451 45.100 0.104 0.000 0.891 246 G HN 0.586 nan 8.290 nan 0.000 0.544 247 H N -2.177 116.993 119.070 0.168 0.000 2.797 247 H HA 0.671 5.205 4.556 -0.037 0.000 0.372 247 H C -0.310 175.039 175.328 0.035 0.000 1.168 247 H CA -0.523 55.606 56.048 0.136 0.000 1.163 247 H CB 2.217 32.121 29.762 0.237 0.000 1.778 247 H HN 0.533 nan 8.280 nan 0.000 0.551 248 V N 3.481 123.460 119.914 0.108 0.000 2.284 248 V HA 0.270 4.367 4.120 -0.038 0.000 0.274 248 V C -2.376 173.678 176.094 -0.068 0.000 1.023 248 V CA -1.854 60.443 62.300 -0.005 0.000 0.808 248 V CB 0.617 32.442 31.823 0.003 0.000 1.035 248 V HN 0.617 nan 8.190 nan 0.000 0.445 249 P HA 0.058 nan 4.420 nan 0.000 0.265 249 P C -0.082 177.167 177.300 -0.085 0.000 1.193 249 P CA 0.104 63.032 63.100 -0.287 0.000 0.765 249 P CB 0.378 31.735 31.700 -0.571 0.000 0.823 250 N N 2.108 120.814 118.700 0.009 0.000 3.050 250 N HA 0.055 4.772 4.740 -0.038 0.000 0.289 250 N C 0.473 176.087 175.510 0.173 0.000 1.209 250 N CA 0.328 53.449 53.050 0.117 0.000 1.154 250 N CB -0.243 38.333 38.487 0.149 0.000 1.444 250 N HN 0.483 nan 8.380 nan 0.000 0.529 251 T N -4.436 110.149 114.554 0.051 0.000 3.130 251 T HA 0.238 4.565 4.350 -0.038 0.000 0.288 251 T C 1.567 176.167 174.700 -0.167 0.000 0.936 251 T CA -0.078 61.942 62.100 -0.133 0.000 0.897 251 T CB 0.283 69.074 68.868 -0.129 0.000 1.178 251 T HN 0.135 nan 8.240 nan 0.000 0.543 252 A N 2.129 124.960 122.820 0.019 0.000 1.933 252 A HA 0.107 4.404 4.320 -0.038 0.000 0.218 252 A C 1.757 179.359 177.584 0.029 0.000 1.175 252 A CA 1.480 53.534 52.037 0.028 0.000 0.628 252 A CB -1.207 17.840 19.000 0.080 0.000 0.814 252 A HN 0.814 nan 8.150 nan 0.000 0.444 253 F N -0.037 119.922 119.950 0.014 0.000 2.641 253 F HA 0.110 4.619 4.527 -0.030 0.000 0.298 253 F C 1.082 176.891 175.800 0.016 0.000 1.146 253 F CA 1.018 59.027 58.000 0.015 0.000 1.464 253 F CB -0.348 38.661 39.000 0.015 0.000 1.101 253 F HN 0.092 nan 8.300 nan 0.000 0.585 254 V N -1.825 117.756 119.914 -0.555 0.000 3.330 254 V HA 0.197 4.294 4.120 -0.038 0.000 0.309 254 V C 1.873 177.850 176.094 -0.195 0.000 1.481 254 V CA 0.032 62.101 62.300 -0.384 0.000 1.068 254 V CB -0.363 31.143 31.823 -0.528 0.000 0.935 254 V HN 0.361 nan 8.190 nan 0.000 0.453 255 K N 0.438 120.752 120.400 -0.142 0.000 2.211 255 K HA -0.167 4.130 4.320 -0.038 0.000 0.204 255 K C 1.153 177.727 176.600 -0.045 0.000 1.047 255 K CA 2.150 58.389 56.287 -0.080 0.000 0.935 255 K CB -0.293 32.177 32.500 -0.049 0.000 0.728 255 K HN 0.429 nan 8.250 nan 0.000 0.452 256 D N 0.258 120.639 120.400 -0.031 0.000 2.348 256 D HA -0.057 4.560 4.640 -0.038 0.000 0.211 256 D C 1.667 177.964 176.300 -0.005 0.000 0.998 256 D CA 1.250 55.245 54.000 -0.010 0.000 0.873 256 D CB 0.693 41.495 40.800 0.004 0.000 0.925 256 D HN 0.485 nan 8.370 nan 0.000 0.524 257 T N -1.364 113.181 114.554 -0.014 0.000 3.056 257 T HA 0.104 4.431 4.350 -0.038 0.000 0.243 257 T C 0.598 175.290 174.700 -0.014 0.000 0.995 257 T CA 0.129 62.232 62.100 0.005 0.000 1.091 257 T CB 0.232 69.123 68.868 0.039 0.000 0.990 257 T HN -0.223 nan 8.240 nan 0.000 0.464 258 V N 2.904 122.790 119.914 -0.046 0.000 2.398 258 V HA 0.553 4.650 4.120 -0.038 0.000 0.286 258 V C 0.241 176.310 176.094 -0.041 0.000 1.026 258 V CA -0.914 61.355 62.300 -0.052 0.000 0.868 258 V CB 1.328 33.100 31.823 -0.085 0.000 0.982 258 V HN 0.496 nan 8.190 nan 0.000 0.443 259 S N 6.382 122.069 115.700 -0.022 0.000 2.481 259 S HA 0.430 4.877 4.470 -0.038 0.000 0.282 259 S C -0.514 174.088 174.600 0.003 0.000 1.243 259 S CA -0.296 57.900 58.200 -0.007 0.000 1.078 259 S CB -0.460 62.742 63.200 0.002 0.000 0.916 259 S HN 0.502 nan 8.310 nan 0.000 0.495 260 L N 4.806 126.030 121.223 0.001 0.000 2.330 260 L HA 0.591 4.908 4.340 -0.038 0.000 0.271 260 L C 0.717 177.603 176.870 0.027 0.000 1.013 260 L CA -1.212 53.637 54.840 0.015 0.000 0.816 260 L CB 1.395 43.448 42.059 -0.010 0.000 1.287 260 L HN 0.570 nan 8.230 nan 0.000 0.435 261 R N 0.309 120.840 120.500 0.051 0.000 2.774 261 R HA 0.005 4.322 4.340 -0.038 0.000 0.269 261 R C 0.422 176.734 176.300 0.021 0.000 1.068 261 R CA -0.549 55.573 56.100 0.036 0.000 1.180 261 R CB 0.418 30.742 30.300 0.040 0.000 1.077 261 R HN 0.527 nan 8.270 nan 0.000 0.513 262 D N 1.121 121.526 120.400 0.007 0.000 2.158 262 D HA -0.173 4.444 4.640 -0.038 0.000 0.197 262 D C 1.026 177.332 176.300 0.009 0.000 0.995 262 D CA 1.579 55.581 54.000 0.005 0.000 0.846 262 D CB -0.245 40.555 40.800 0.000 0.000 0.941 262 D HN 0.598 nan 8.370 nan 0.000 0.456 263 D N -1.328 119.084 120.400 0.021 0.000 2.336 263 D HA 0.109 4.726 4.640 -0.038 0.000 0.229 263 D C 1.518 177.823 176.300 0.008 0.000 1.061 263 D CA 0.838 54.864 54.000 0.043 0.000 0.875 263 D CB -0.023 40.830 40.800 0.088 0.000 0.904 263 D HN 0.253 nan 8.370 nan 0.000 0.525 264 G N -0.941 107.854 108.800 -0.009 0.000 2.234 264 G HA2 -0.288 3.649 3.960 -0.038 0.000 0.235 264 G HA3 -0.288 3.649 3.960 -0.038 0.000 0.235 264 G C -0.004 174.839 174.900 -0.095 0.000 0.997 264 G CA -0.107 44.946 45.100 -0.079 0.000 0.623 264 G HN 0.380 nan 8.290 nan 0.000 0.514 265 Y N 0.904 121.217 120.300 0.021 0.000 2.480 265 Y HA 0.378 4.903 4.550 -0.042 0.000 0.338 265 Y C 1.408 177.339 175.900 0.052 0.000 1.220 265 Y CA -0.102 58.036 58.100 0.062 0.000 1.430 265 Y CB 0.940 39.474 38.460 0.122 0.000 1.311 265 Y HN 0.101 nan 8.280 nan 0.000 0.575 266 V N 3.154 123.202 119.914 0.223 0.000 2.585 266 V HA -0.082 4.015 4.120 -0.038 0.000 0.296 266 V C 0.092 176.277 176.094 0.152 0.000 1.035 266 V CA -0.328 62.050 62.300 0.129 0.000 1.084 266 V CB 0.576 32.453 31.823 0.090 0.000 0.953 266 V HN 0.625 nan 8.190 nan 0.000 0.483 267 D N 4.380 124.842 120.400 0.103 0.000 2.352 267 D HA 0.321 4.939 4.640 -0.038 0.000 0.245 267 D C -0.250 176.109 176.300 0.098 0.000 1.224 267 D CA -0.002 54.059 54.000 0.101 0.000 0.879 267 D CB 0.948 41.788 40.800 0.067 0.000 1.057 267 D HN 0.453 nan 8.370 nan 0.000 0.491 268 V N 2.123 122.108 119.914 0.117 0.000 2.667 268 V HA 0.680 4.777 4.120 -0.038 0.000 0.308 268 V C -0.133 176.037 176.094 0.127 0.000 1.048 268 V CA -1.154 61.220 62.300 0.124 0.000 0.928 268 V CB 1.835 33.732 31.823 0.125 0.000 1.004 268 V HN 0.489 nan 8.190 nan 0.000 0.444 269 R N 1.840 122.437 120.500 0.161 0.000 2.589 269 R HA 0.399 4.716 4.340 -0.038 0.000 0.293 269 R C -0.664 175.774 176.300 0.229 0.000 0.963 269 R CA -0.231 55.953 56.100 0.140 0.000 0.905 269 R CB 1.279 31.628 30.300 0.080 0.000 1.144 269 R HN 0.926 nan 8.270 nan 0.000 0.459 270 D N 3.845 124.337 120.400 0.153 0.000 2.704 270 D HA -0.211 4.406 4.640 -0.038 0.000 0.232 270 D C -0.201 176.240 176.300 0.235 0.000 1.183 270 D CA 1.517 55.630 54.000 0.187 0.000 0.647 270 D CB -0.339 40.575 40.800 0.190 0.000 1.013 270 D HN 0.840 nan 8.370 nan 0.000 0.415 271 E N -2.522 117.767 120.200 0.147 0.000 4.934 271 E HA -0.290 4.037 4.350 -0.038 0.000 0.166 271 E C 1.606 178.259 176.600 0.087 0.000 1.091 271 E CA 2.188 58.644 56.400 0.093 0.000 2.341 271 E CB -1.467 28.263 29.700 0.050 0.000 1.744 271 E HN 0.712 nan 8.360 nan 0.000 0.492 272 I N -4.261 116.375 120.570 0.110 0.000 4.655 272 I HA 0.217 4.364 4.170 -0.038 0.000 0.333 272 I C 0.228 176.397 176.117 0.087 0.000 1.312 272 I CA -0.445 60.880 61.300 0.042 0.000 1.270 272 I CB 0.357 38.295 38.000 -0.102 0.000 1.318 272 I HN -0.122 nan 8.210 nan 0.000 0.456 273 Y N 3.653 124.058 120.300 0.174 0.000 2.316 273 Y HA 0.481 4.992 4.550 -0.066 0.000 0.331 273 Y C 1.329 177.242 175.900 0.021 0.000 1.083 273 Y CA -0.112 58.054 58.100 0.110 0.000 1.206 273 Y CB 1.097 39.610 38.460 0.088 0.000 1.195 273 Y HN 0.169 nan 8.280 nan 0.000 0.497 274 T N -1.845 112.756 114.554 0.077 0.000 2.876 274 T HA 0.137 4.464 4.350 -0.038 0.000 0.277 274 T C 1.084 175.791 174.700 0.010 0.000 0.997 274 T CA -0.706 61.408 62.100 0.024 0.000 0.966 274 T CB 0.704 69.547 68.868 -0.041 0.000 1.312 274 T HN 0.692 nan 8.240 nan 0.000 0.598 275 N N -0.179 118.513 118.700 -0.013 0.000 2.550 275 N HA -0.016 4.701 4.740 -0.038 0.000 0.186 275 N C 0.204 175.673 175.510 -0.068 0.000 1.110 275 N CA 0.364 53.398 53.050 -0.026 0.000 0.912 275 N CB -0.285 38.190 38.487 -0.021 0.000 0.968 275 N HN 0.648 nan 8.380 nan 0.000 0.448 276 I N 1.562 122.068 120.570 -0.106 0.000 2.362 276 I HA 0.311 4.458 4.170 -0.038 0.000 0.289 276 I C -2.427 173.588 176.117 -0.169 0.000 0.994 276 I CA -2.484 58.697 61.300 -0.197 0.000 1.158 276 I CB 1.988 39.855 38.000 -0.222 0.000 1.315 276 I HN -0.299 nan 8.210 nan 0.000 0.451 277 P HA 0.087 nan 4.420 nan 0.000 0.265 277 P C 0.263 177.538 177.300 -0.041 0.000 1.193 277 P CA 0.160 63.218 63.100 -0.070 0.000 0.765 277 P CB 0.355 32.057 31.700 0.003 0.000 0.823 278 M N -1.022 118.448 119.600 -0.216 0.000 2.939 278 M HA -0.204 4.253 4.480 -0.038 0.000 0.194 278 M C -0.368 175.724 176.300 -0.348 0.000 0.617 278 M CA 0.900 56.100 55.300 -0.166 0.000 0.734 278 M CB -2.305 30.466 32.600 0.285 0.000 2.637 278 M HN 0.363 nan 8.290 nan 0.000 0.316 279 L N 0.854 121.768 121.223 -0.515 0.000 2.298 279 L HA 0.665 4.982 4.340 -0.038 0.000 0.284 279 L C -0.654 175.844 176.870 -0.620 0.000 1.013 279 L CA -0.454 54.087 54.840 -0.499 0.000 0.824 279 L CB 0.720 42.612 42.059 -0.277 0.000 1.221 279 L HN 0.001 nan 8.230 nan 0.000 0.418 280 F N 3.403 123.276 119.950 -0.128 0.000 2.575 280 F HA 0.831 5.366 4.527 0.012 0.000 0.330 280 F C 0.315 176.057 175.800 -0.097 0.000 1.056 280 F CA -0.722 57.197 58.000 -0.134 0.000 0.964 280 F CB 1.818 40.702 39.000 -0.193 0.000 1.258 280 F HN 0.439 nan 8.300 nan 0.000 0.484 281 A N 0.867 123.762 122.820 0.124 0.000 2.371 281 A HA 0.929 5.226 4.320 -0.038 0.000 0.311 281 A C -1.403 176.219 177.584 0.063 0.000 1.068 281 A CA -0.567 51.514 52.037 0.074 0.000 0.744 281 A CB 1.152 20.191 19.000 0.065 0.000 1.239 281 A HN 1.110 nan 8.150 nan 0.000 0.435 282 A N 1.291 124.141 122.820 0.049 0.000 2.486 282 A HA 0.965 5.262 4.320 -0.038 0.000 0.300 282 A C 0.361 177.970 177.584 0.043 0.000 1.048 282 A CA 0.282 52.334 52.037 0.026 0.000 0.696 282 A CB 0.954 19.949 19.000 -0.009 0.000 1.278 282 A HN 2.905 nan 8.150 nan 0.000 0.405 283 G N 1.271 110.097 108.800 0.043 0.000 2.512 283 G HA2 -0.075 3.862 3.960 -0.038 0.000 0.210 283 G HA3 -0.075 3.862 3.960 -0.038 0.000 0.210 283 G C 0.098 175.054 174.900 0.093 0.000 1.295 283 G CA 0.425 45.560 45.100 0.058 0.000 0.934 283 G HN 0.713 nan 8.290 nan 0.000 0.554 284 D N -0.533 119.933 120.400 0.110 0.000 2.263 284 D HA -0.032 4.586 4.640 -0.038 0.000 0.208 284 D C 2.461 178.912 176.300 0.252 0.000 0.971 284 D CA 1.236 55.331 54.000 0.158 0.000 0.867 284 D CB -0.082 40.806 40.800 0.146 0.000 0.929 284 D HN 0.479 nan 8.370 nan 0.000 0.492 285 V N 0.624 120.652 119.914 0.191 0.000 2.720 285 V HA -0.187 3.910 4.120 -0.038 0.000 0.256 285 V C 1.764 178.047 176.094 0.316 0.000 1.082 285 V CA 2.280 64.695 62.300 0.192 0.000 1.101 285 V CB -0.130 31.763 31.823 0.117 0.000 0.693 285 V HN 0.293 nan 8.190 nan 0.000 0.479 286 S N -1.945 113.919 115.700 0.274 0.000 2.578 286 S HA 0.169 4.616 4.470 -0.038 0.000 0.228 286 S C 0.367 175.050 174.600 0.139 0.000 1.022 286 S CA 0.093 58.447 58.200 0.257 0.000 0.967 286 S CB 0.293 63.583 63.200 0.150 0.000 0.914 286 S HN 0.595 nan 8.310 nan 0.000 0.515 287 D N 1.558 122.003 120.400 0.075 0.000 2.427 287 D HA 0.304 4.921 4.640 -0.038 0.000 0.226 287 D C 0.033 176.155 176.300 -0.296 0.000 1.076 287 D CA -0.923 52.998 54.000 -0.133 0.000 0.849 287 D CB 0.534 41.329 40.800 -0.009 0.000 1.052 287 D HN 0.425 nan 8.370 nan 0.000 0.515 288 Y N 2.560 122.528 120.300 -0.552 0.000 2.571 288 Y HA 0.448 4.973 4.550 -0.042 0.000 0.275 288 Y C 0.632 176.293 175.900 -0.398 0.000 1.179 288 Y CA -0.451 57.191 58.100 -0.763 0.000 1.242 288 Y CB -0.362 37.349 38.460 -1.248 0.000 1.126 288 Y HN 0.284 nan 8.280 nan 0.000 0.524 289 I N -1.654 118.581 120.570 -0.558 0.000 3.570 289 I HA 0.026 4.173 4.170 -0.038 0.000 0.270 289 I C 1.115 176.933 176.117 -0.499 0.000 1.162 289 I CA 0.206 61.150 61.300 -0.593 0.000 1.413 289 I CB 0.140 37.559 38.000 -0.968 0.000 1.437 289 I HN 0.060 nan 8.210 nan 0.000 0.457 290 Y N 0.711 120.935 120.300 -0.127 0.000 2.314 290 Y HA 0.270 4.796 4.550 -0.040 0.000 0.294 290 Y C 0.553 176.453 175.900 -0.001 0.000 1.139 290 Y CA -0.414 57.656 58.100 -0.049 0.000 1.162 290 Y CB 0.061 38.492 38.460 -0.047 0.000 1.121 290 Y HN -0.135 nan 8.280 nan 0.000 0.529 291 R N 1.108 121.693 120.500 0.142 0.000 3.336 291 R HA -0.156 4.161 4.340 -0.038 0.000 0.260 291 R C -1.134 175.244 176.300 0.130 0.000 1.032 291 R CA 0.136 56.301 56.100 0.110 0.000 0.693 291 R CB -1.984 28.364 30.300 0.080 0.000 1.134 291 R HN 0.331 nan 8.270 nan 0.000 0.433 292 Q N 0.104 119.982 119.800 0.130 0.000 2.351 292 Q HA 0.320 4.637 4.340 -0.038 0.000 0.273 292 Q C 1.535 177.586 176.000 0.086 0.000 1.077 292 Q CA -0.748 55.126 55.803 0.117 0.000 0.843 292 Q CB 1.301 30.119 28.738 0.134 0.000 1.367 292 Q HN 0.143 nan 8.270 nan 0.000 0.449 293 L N 0.704 121.964 121.223 0.062 0.000 2.012 293 L HA -0.273 4.044 4.340 -0.038 0.000 0.210 293 L C 2.109 179.075 176.870 0.159 0.000 1.073 293 L CA 1.982 56.816 54.840 -0.010 0.000 0.748 293 L CB -0.586 41.302 42.059 -0.286 0.000 0.891 293 L HN 0.788 nan 8.230 nan 0.000 0.431 294 A N 0.099 123.098 122.820 0.300 0.000 1.902 294 A HA -0.230 4.067 4.320 -0.038 0.000 0.217 294 A C 2.458 180.113 177.584 0.118 0.000 1.181 294 A CA 2.416 54.625 52.037 0.288 0.000 0.623 294 A CB -1.025 18.080 19.000 0.174 0.000 0.818 294 A HN 0.555 nan 8.150 nan 0.000 0.443 295 T N -3.050 111.536 114.554 0.054 0.000 2.812 295 T HA -0.080 4.247 4.350 -0.038 0.000 0.264 295 T C 2.036 176.744 174.700 0.014 0.000 1.042 295 T CA 1.581 63.672 62.100 -0.015 0.000 1.140 295 T CB -0.611 68.222 68.868 -0.059 0.000 0.870 295 T HN 0.272 nan 8.240 nan 0.000 0.445 296 S N 1.724 117.450 115.700 0.042 0.000 2.365 296 S HA -0.128 4.319 4.470 -0.038 0.000 0.225 296 S C 2.411 177.028 174.600 0.028 0.000 1.039 296 S CA 1.601 59.822 58.200 0.034 0.000 1.033 296 S CB -0.809 62.410 63.200 0.032 0.000 0.887 296 S HN 0.674 nan 8.310 nan 0.000 0.447 297 V N 0.777 120.728 119.914 0.063 0.000 2.453 297 V HA 0.067 4.164 4.120 -0.038 0.000 0.247 297 V C 2.201 178.307 176.094 0.019 0.000 1.048 297 V CA 1.887 64.233 62.300 0.077 0.000 1.049 297 V CB -1.576 30.360 31.823 0.188 0.000 0.672 297 V HN 0.410 nan 8.190 nan 0.000 0.457 298 G N 0.194 108.997 108.800 0.005 0.000 2.421 298 G HA2 -0.162 3.775 3.960 -0.038 0.000 0.216 298 G HA3 -0.162 3.775 3.960 -0.038 0.000 0.216 298 G C 1.770 176.614 174.900 -0.093 0.000 1.171 298 G CA 1.370 46.437 45.100 -0.056 0.000 0.775 298 G HN 0.904 nan 8.290 nan 0.000 0.543 299 A N 0.912 123.693 122.820 -0.064 0.000 1.883 299 A HA 0.116 4.413 4.320 -0.038 0.000 0.217 299 A C 2.729 180.252 177.584 -0.102 0.000 1.186 299 A CA 2.218 54.212 52.037 -0.071 0.000 0.624 299 A CB -1.165 17.818 19.000 -0.028 0.000 0.822 299 A HN 0.570 nan 8.150 nan 0.000 0.444 300 G N -1.185 107.567 108.800 -0.080 0.000 2.418 300 G HA2 -0.164 3.773 3.960 -0.038 0.000 0.217 300 G HA3 -0.164 3.773 3.960 -0.038 0.000 0.217 300 G C 1.581 176.368 174.900 -0.189 0.000 1.158 300 G CA 1.695 46.740 45.100 -0.091 0.000 0.771 300 G HN 0.439 nan 8.290 nan 0.000 0.545 301 T N 0.805 115.197 114.554 -0.270 0.000 2.674 301 T HA -0.109 4.218 4.350 -0.038 0.000 0.265 301 T C 2.489 176.901 174.700 -0.479 0.000 1.039 301 T CA 1.330 63.087 62.100 -0.571 0.000 1.150 301 T CB -0.194 68.316 68.868 -0.597 0.000 0.864 301 T HN 0.283 nan 8.240 nan 0.000 0.427 302 R N 1.150 121.455 120.500 -0.325 0.000 2.096 302 R HA -0.084 4.234 4.340 -0.038 0.000 0.240 302 R C 2.838 178.907 176.300 -0.386 0.000 1.139 302 R CA 1.488 57.414 56.100 -0.289 0.000 0.952 302 R CB -0.656 29.525 30.300 -0.197 0.000 0.854 302 R HN 0.387 nan 8.270 nan 0.000 0.436 303 A N 1.294 123.882 122.820 -0.387 0.000 1.883 303 A HA -0.150 4.147 4.320 -0.038 0.000 0.217 303 A C 2.419 179.650 177.584 -0.588 0.000 1.186 303 A CA 1.823 53.523 52.037 -0.562 0.000 0.624 303 A CB -0.768 18.059 19.000 -0.288 0.000 0.822 303 A HN 0.432 nan 8.150 nan 0.000 0.444 304 A N -0.794 121.815 122.820 -0.352 0.000 1.902 304 A HA -0.105 4.193 4.320 -0.038 0.000 0.217 304 A C 2.281 179.730 177.584 -0.225 0.000 1.181 304 A CA 1.836 53.736 52.037 -0.228 0.000 0.623 304 A CB -0.506 18.437 19.000 -0.094 0.000 0.818 304 A HN 0.536 nan 8.150 nan 0.000 0.443 305 M N -1.348 118.088 119.600 -0.275 0.000 2.156 305 M HA -0.104 4.353 4.480 -0.038 0.000 0.264 305 M C 2.127 178.312 176.300 -0.191 0.000 1.067 305 M CA 1.130 56.320 55.300 -0.184 0.000 1.131 305 M CB -0.319 32.166 32.600 -0.192 0.000 1.368 305 M HN 0.297 nan 8.290 nan 0.000 0.416 306 M N -0.499 118.904 119.600 -0.328 0.000 2.175 306 M HA -0.091 4.366 4.480 -0.038 0.000 0.264 306 M C 2.137 178.265 176.300 -0.287 0.000 1.063 306 M CA 1.567 56.675 55.300 -0.321 0.000 1.119 306 M CB -1.740 30.579 32.600 -0.468 0.000 1.377 306 M HN 0.226 nan 8.290 nan 0.000 0.415 307 T N 1.030 115.304 114.554 -0.466 0.000 2.635 307 T HA -0.204 4.123 4.350 -0.038 0.000 0.267 307 T C 1.675 176.383 174.700 0.013 0.000 1.040 307 T CA 2.103 64.140 62.100 -0.105 0.000 1.156 307 T CB -0.260 68.553 68.868 -0.093 0.000 0.863 307 T HN 0.526 nan 8.240 nan 0.000 0.430 308 E N 1.659 121.843 120.200 -0.027 0.000 2.051 308 E HA -0.145 4.182 4.350 -0.038 0.000 0.192 308 E C 2.181 178.799 176.600 0.030 0.000 0.991 308 E CA 1.427 57.837 56.400 0.016 0.000 0.799 308 E CB -0.378 29.329 29.700 0.012 0.000 0.748 308 E HN 0.400 nan 8.360 nan 0.000 0.449 309 R N 0.044 120.554 120.500 0.017 0.000 2.073 309 R HA -0.065 4.252 4.340 -0.038 0.000 0.234 309 R C 2.691 179.033 176.300 0.071 0.000 1.134 309 R CA 1.858 57.980 56.100 0.037 0.000 0.952 309 R CB -0.299 30.018 30.300 0.028 0.000 0.850 309 R HN 0.396 nan 8.270 nan 0.000 0.433 310 Q N 0.555 120.420 119.800 0.108 0.000 2.079 310 Q HA -0.104 4.213 4.340 -0.038 0.000 0.200 310 Q C 2.365 178.440 176.000 0.125 0.000 0.974 310 Q CA 1.056 56.948 55.803 0.150 0.000 0.840 310 Q CB -0.120 28.770 28.738 0.253 0.000 0.898 310 Q HN 0.389 nan 8.270 nan 0.000 0.430 311 L N 0.485 121.781 121.223 0.121 0.000 2.042 311 L HA -0.202 4.115 4.340 -0.038 0.000 0.210 311 L C 2.580 179.489 176.870 0.066 0.000 1.076 311 L CA 1.105 56.002 54.840 0.096 0.000 0.749 311 L CB -0.680 41.435 42.059 0.093 0.000 0.893 311 L HN 0.187 nan 8.230 nan 0.000 0.432 312 A N -0.015 122.840 122.820 0.058 0.000 1.908 312 A HA -0.224 4.074 4.320 -0.038 0.000 0.218 312 A C 2.489 180.098 177.584 0.041 0.000 1.181 312 A CA 1.880 53.944 52.037 0.044 0.000 0.627 312 A CB -0.742 18.281 19.000 0.038 0.000 0.818 312 A HN 0.433 nan 8.150 nan 0.000 0.445 313 A N -1.831 121.018 122.820 0.049 0.000 2.019 313 A HA 0.376 4.673 4.320 -0.038 0.000 0.219 313 A C 0.954 178.562 177.584 0.041 0.000 1.164 313 A CA 1.181 53.245 52.037 0.045 0.000 0.644 313 A CB -0.327 18.706 19.000 0.055 0.000 0.805 313 A HN 0.844 nan 8.150 nan 0.000 0.449 314 L N 0.000 121.252 121.223 0.048 0.000 2.949 314 L HA 0.000 4.317 4.340 -0.038 0.000 0.249 314 L CA 0.000 54.864 54.840 0.039 0.000 0.813 314 L CB 0.000 42.069 42.059 0.017 0.000 0.961 314 L HN 0.000 nan 8.230 nan 0.000 0.502