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 1za6_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPDS LAVSLGERVT LNcKSSQSLL YSGNQKNYLA WYQQKPGQSP DATA SEQUENCE KLLIYWASAR ESGVPDRFSG SGSGTDFTLT ISSVQAEDVA VYYcQQYYSY DATA SEQUENCE PLTFGAGTKL ELKRTVAAPS VFIFPPSDEQ LKSGTASVVc LLNNFYPREA DATA SEQUENCE KVQWKVDNAL QSGNSQESVT EQDSKDSTYS LSSTLTLSKA DYEKHKVYAc DATA SEQUENCE EVTHQGLSSP VTKSFNRGEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.821 40.800 0.035 0.000 0.688 2 I N 0.870 121.450 120.570 0.017 0.000 2.634 2 I HA 0.268 4.438 4.170 -0.000 0.000 0.284 2 I C 0.108 176.229 176.117 0.007 0.000 1.124 2 I CA -0.385 60.914 61.300 -0.001 0.000 1.417 2 I CB 0.736 38.724 38.000 -0.021 0.000 1.396 2 I HN 0.005 nan 8.210 nan 0.000 0.571 3 V N 6.908 126.825 119.914 0.006 0.000 2.448 3 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 3 V C 0.043 176.146 176.094 0.014 0.000 1.025 3 V CA -0.675 61.637 62.300 0.019 0.000 0.859 3 V CB 1.714 33.552 31.823 0.025 0.000 0.988 3 V HN 0.553 nan 8.190 nan 0.000 0.431 4 M N 3.697 123.310 119.600 0.021 0.000 2.149 4 M HA 0.519 4.999 4.480 -0.000 0.000 0.342 4 M C -0.243 176.086 176.300 0.048 0.000 1.068 4 M CA -0.241 55.066 55.300 0.013 0.000 0.991 4 M CB 1.199 33.787 32.600 -0.020 0.000 1.596 4 M HN 0.509 nan 8.290 nan 0.000 0.439 5 S N 3.240 118.972 115.700 0.053 0.000 2.454 5 S HA 0.614 5.084 4.470 -0.000 0.000 0.306 5 S C -0.291 174.364 174.600 0.093 0.000 1.100 5 S CA -0.872 57.372 58.200 0.074 0.000 1.087 5 S CB 1.984 65.225 63.200 0.068 0.000 1.019 5 S HN 0.543 nan 8.310 nan 0.000 0.480 6 Q N 1.120 120.986 119.800 0.110 0.000 2.348 6 Q HA 0.728 5.068 4.340 -0.000 0.000 0.271 6 Q C -1.015 175.063 176.000 0.129 0.000 1.067 6 Q CA -0.738 55.150 55.803 0.142 0.000 0.839 6 Q CB 2.192 31.029 28.738 0.165 0.000 1.354 6 Q HN 0.579 nan 8.270 nan 0.000 0.447 7 S N 1.719 117.505 115.700 0.144 0.000 2.543 7 S HA 0.527 4.997 4.470 -0.000 0.000 0.271 7 S C -2.619 172.052 174.600 0.118 0.000 1.148 7 S CA -0.845 57.423 58.200 0.114 0.000 0.914 7 S CB 2.025 65.283 63.200 0.097 0.000 1.096 7 S HN 0.428 nan 8.310 nan 0.000 0.471 8 P HA 0.402 nan 4.420 nan 0.000 0.282 8 P C -0.182 177.170 177.300 0.087 0.000 1.287 8 P CA -0.326 62.823 63.100 0.082 0.000 0.792 8 P CB 0.769 32.510 31.700 0.067 0.000 1.163 9 D N -1.198 119.246 120.400 0.073 0.000 2.117 9 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 9 D C 0.874 177.216 176.300 0.069 0.000 0.987 9 D CA 1.713 55.755 54.000 0.071 0.000 0.829 9 D CB -0.006 40.830 40.800 0.060 0.000 0.961 9 D HN 0.327 nan 8.370 nan 0.000 0.460 10 S N -1.235 114.505 115.700 0.068 0.000 2.567 10 S HA 0.594 5.064 4.470 -0.000 0.000 0.270 10 S C -1.924 172.717 174.600 0.069 0.000 1.152 10 S CA -0.992 57.251 58.200 0.071 0.000 0.835 10 S CB 0.881 64.118 63.200 0.062 0.000 1.115 10 S HN 0.156 nan 8.310 nan 0.000 0.459 11 L N 1.097 122.365 121.223 0.075 0.000 2.466 11 L HA 1.025 5.365 4.340 -0.000 0.000 0.258 11 L C -1.065 175.848 176.870 0.072 0.000 0.973 11 L CA -1.069 53.811 54.840 0.067 0.000 0.826 11 L CB 1.623 43.717 42.059 0.059 0.000 1.372 11 L HN 0.805 nan 8.230 nan 0.000 0.409 12 A N 2.911 125.771 122.820 0.066 0.000 2.287 12 A HA 0.757 5.077 4.320 -0.000 0.000 0.317 12 A C -0.413 177.206 177.584 0.057 0.000 1.220 12 A CA -0.297 51.785 52.037 0.075 0.000 0.835 12 A CB 1.289 20.340 19.000 0.086 0.000 1.180 12 A HN 1.335 nan 8.150 nan 0.000 0.500 13 V N 0.713 120.657 119.914 0.049 0.000 2.823 13 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 13 V C -0.137 175.965 176.094 0.014 0.000 1.072 13 V CA -0.544 61.771 62.300 0.025 0.000 0.937 13 V CB 1.819 33.648 31.823 0.009 0.000 1.013 13 V HN 0.706 nan 8.190 nan 0.000 0.430 14 S N 4.224 119.925 115.700 0.001 0.000 2.562 14 S HA 0.509 4.979 4.470 -0.000 0.000 0.275 14 S C -0.018 174.564 174.600 -0.030 0.000 1.281 14 S CA -0.480 57.711 58.200 -0.015 0.000 1.045 14 S CB 1.150 64.343 63.200 -0.011 0.000 0.962 14 S HN 1.045 nan 8.310 nan 0.000 0.503 15 L N 2.991 124.188 121.223 -0.044 0.000 2.628 15 L HA 0.140 4.480 4.340 -0.000 0.000 0.292 15 L C 1.338 178.181 176.870 -0.046 0.000 1.250 15 L CA 1.509 56.320 54.840 -0.048 0.000 0.892 15 L CB -0.265 41.761 42.059 -0.056 0.000 1.138 15 L HN 1.023 nan 8.230 nan 0.000 0.502 16 G N 2.429 111.197 108.800 -0.053 0.000 2.363 16 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.238 16 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.238 16 G C 0.427 175.292 174.900 -0.058 0.000 1.062 16 G CA 0.275 45.342 45.100 -0.055 0.000 0.629 16 G HN 0.698 nan 8.290 nan 0.000 0.514 17 E N 0.376 120.546 120.200 -0.050 0.000 2.494 17 E HA 0.259 4.609 4.350 -0.000 0.000 0.262 17 E C 0.614 177.174 176.600 -0.066 0.000 1.294 17 E CA 0.297 56.668 56.400 -0.048 0.000 1.062 17 E CB 0.325 30.004 29.700 -0.035 0.000 0.982 17 E HN 0.477 nan 8.360 nan 0.000 0.495 18 R N 0.748 121.210 120.500 -0.063 0.000 2.451 18 R HA 0.348 4.688 4.340 -0.000 0.000 0.307 18 R C -1.529 174.726 176.300 -0.074 0.000 0.965 18 R CA -0.402 55.648 56.100 -0.082 0.000 0.865 18 R CB 1.399 31.654 30.300 -0.075 0.000 1.174 18 R HN 0.281 nan 8.270 nan 0.000 0.455 19 V N 3.996 123.853 119.914 -0.096 0.000 2.547 19 V HA 0.642 4.762 4.120 -0.000 0.000 0.299 19 V C -0.697 175.334 176.094 -0.105 0.000 1.040 19 V CA -0.159 62.092 62.300 -0.083 0.000 0.913 19 V CB 2.074 33.854 31.823 -0.072 0.000 0.992 19 V HN 0.945 nan 8.190 nan 0.000 0.449 20 T N 5.239 119.749 114.554 -0.072 0.000 2.812 20 T HA 0.709 5.059 4.350 -0.000 0.000 0.282 20 T C -0.937 173.738 174.700 -0.041 0.000 0.990 20 T CA -0.599 61.456 62.100 -0.075 0.000 0.960 20 T CB 1.104 69.947 68.868 -0.042 0.000 0.948 20 T HN 0.551 nan 8.240 nan 0.000 0.438 21 L N 3.636 124.820 121.223 -0.065 0.000 2.322 21 L HA 0.544 4.883 4.340 -0.000 0.000 0.281 21 L C 0.035 177.004 176.870 0.164 0.000 1.014 21 L CA -1.101 53.764 54.840 0.041 0.000 0.815 21 L CB 1.541 43.616 42.059 0.026 0.000 1.247 21 L HN 0.630 nan 8.230 nan 0.000 0.421 22 N N 1.336 120.168 118.700 0.221 0.000 2.508 22 N HA 0.423 5.163 4.740 -0.000 0.000 0.285 22 N C -1.024 174.702 175.510 0.360 0.000 1.144 22 N CA -0.349 52.864 53.050 0.271 0.000 0.978 22 N CB 1.998 40.587 38.487 0.172 0.000 1.180 22 N HN 0.526 nan 8.380 nan 0.000 0.484 23 c N 1.903 120.719 118.600 0.360 0.000 2.789 23 c HA 0.353 4.923 4.570 -0.000 0.000 0.367 23 c C -0.746 173.492 174.090 0.246 0.000 1.062 23 c CA -0.867 55.606 56.329 0.239 0.000 1.297 23 c CB -0.365 42.187 42.510 0.070 0.000 1.794 23 c HN 0.716 nan 8.230 nan 0.000 0.474 24 K N 4.147 124.648 120.400 0.167 0.000 2.244 24 K HA 0.684 5.004 4.320 -0.000 0.000 0.260 24 K C 0.021 176.688 176.600 0.111 0.000 0.951 24 K CA 0.030 56.418 56.287 0.168 0.000 0.826 24 K CB 1.567 34.138 32.500 0.117 0.000 1.108 24 K HN 0.838 nan 8.250 nan 0.000 0.433 25 S N 1.579 117.357 115.700 0.129 0.000 2.617 25 S HA 0.112 4.582 4.470 -0.000 0.000 0.283 25 S C 0.869 175.493 174.600 0.040 0.000 1.189 25 S CA -0.381 57.849 58.200 0.051 0.000 1.036 25 S CB 1.568 64.779 63.200 0.018 0.000 1.014 25 S HN 0.663 nan 8.310 nan 0.000 0.522 26 S N 0.303 116.010 115.700 0.013 0.000 2.607 26 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 26 S C 0.417 175.012 174.600 -0.009 0.000 0.969 26 S CA 0.077 58.282 58.200 0.008 0.000 0.927 26 S CB -0.728 62.477 63.200 0.009 0.000 0.772 26 S HN 0.953 nan 8.310 nan 0.000 0.533 27 Q N 0.449 120.233 119.800 -0.027 0.000 2.438 27 Q HA 0.356 4.696 4.340 -0.000 0.000 0.272 27 Q C -1.140 174.796 176.000 -0.107 0.000 0.994 27 Q CA -0.544 55.221 55.803 -0.064 0.000 0.887 27 Q CB 1.274 29.968 28.738 -0.074 0.000 1.432 27 Q HN 0.143 nan 8.270 nan 0.000 0.392 28 S N 2.651 118.277 115.700 -0.124 0.000 2.573 28 S HA 0.068 4.538 4.470 -0.000 0.000 0.297 28 S C 0.577 174.983 174.600 -0.323 0.000 1.280 28 S CA 0.107 58.225 58.200 -0.136 0.000 1.061 28 S CB 0.020 63.153 63.200 -0.112 0.000 0.812 28 S HN 0.549 nan 8.310 nan 0.000 0.500 29 L N 4.192 125.352 121.223 -0.106 0.000 2.818 29 L HA 0.395 4.735 4.340 -0.000 0.000 0.243 29 L C -0.028 176.949 176.870 0.178 0.000 1.185 29 L CA -0.321 54.445 54.840 -0.122 0.000 0.988 29 L CB -0.059 41.994 42.059 -0.011 0.000 1.292 29 L HN 0.491 nan 8.230 nan 0.000 0.519 30 L N 0.274 121.568 121.223 0.118 0.000 2.255 30 L HA 0.328 4.668 4.340 -0.000 0.000 0.289 30 L C -0.547 176.542 176.870 0.366 0.000 1.046 30 L CA -0.362 54.613 54.840 0.226 0.000 0.816 30 L CB 0.556 42.678 42.059 0.105 0.000 1.197 30 L HN -0.032 nan 8.230 nan 0.000 0.427 31 Y N 3.884 124.417 120.300 0.388 0.000 2.539 31 Y HA 0.166 4.716 4.550 -0.000 0.000 0.352 31 Y C 1.618 177.630 175.900 0.187 0.000 1.004 31 Y CA 0.203 58.542 58.100 0.399 0.000 1.278 31 Y CB 0.958 39.731 38.460 0.521 0.000 1.136 31 Y HN 0.905 nan 8.280 nan 0.000 0.528 32 S N 3.032 118.648 115.700 -0.139 0.000 2.392 32 S HA -0.223 4.247 4.470 -0.000 0.000 0.232 32 S C 2.133 176.472 174.600 -0.435 0.000 1.041 32 S CA 1.594 59.654 58.200 -0.234 0.000 1.026 32 S CB -1.050 62.054 63.200 -0.160 0.000 0.845 32 S HN 0.912 nan 8.310 nan 0.000 0.465 33 G N 2.616 110.790 108.800 -1.043 0.000 2.440 33 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 33 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 33 G C 1.148 175.868 174.900 -0.300 0.000 1.154 33 G CA 1.061 45.692 45.100 -0.781 0.000 0.767 33 G HN 0.842 nan 8.290 nan 0.000 0.552 34 N N -1.732 116.881 118.700 -0.145 0.000 2.184 34 N HA 0.091 4.831 4.740 -0.000 0.000 0.234 34 N C 0.342 175.836 175.510 -0.027 0.000 1.282 34 N CA -0.219 52.829 53.050 -0.003 0.000 0.877 34 N CB 0.144 38.686 38.487 0.092 0.000 1.184 34 N HN 0.054 nan 8.380 nan 0.000 0.510 35 Q N -0.251 119.530 119.800 -0.031 0.000 2.435 35 Q HA -0.213 4.126 4.340 -0.000 0.000 0.312 35 Q C -0.967 175.016 176.000 -0.029 0.000 1.333 35 Q CA 1.136 56.926 55.803 -0.020 0.000 0.883 35 Q CB -1.705 27.006 28.738 -0.044 0.000 1.170 35 Q HN 0.654 nan 8.270 nan 0.000 0.443 36 K N 0.544 120.939 120.400 -0.008 0.000 2.259 36 K HA 0.454 4.774 4.320 -0.000 0.000 0.249 36 K C -0.031 176.523 176.600 -0.076 0.000 0.942 36 K CA -0.766 55.428 56.287 -0.155 0.000 0.816 36 K CB 1.162 33.403 32.500 -0.432 0.000 1.155 36 K HN 0.033 nan 8.250 nan 0.000 0.428 37 N N 2.200 120.875 118.700 -0.041 0.000 2.424 37 N HA 0.163 4.903 4.740 -0.000 0.000 0.271 37 N C -1.151 174.302 175.510 -0.095 0.000 0.985 37 N CA -0.297 52.811 53.050 0.096 0.000 0.921 37 N CB 0.951 39.638 38.487 0.334 0.000 1.149 37 N HN 0.442 nan 8.380 nan 0.000 0.492 38 Y N 2.543 122.785 120.300 -0.097 0.000 2.636 38 Y HA 0.226 4.776 4.550 -0.000 0.000 0.334 38 Y C 0.204 175.547 175.900 -0.928 0.000 1.286 38 Y CA -0.314 57.330 58.100 -0.760 0.000 1.688 38 Y CB 0.291 38.341 38.460 -0.683 0.000 1.662 38 Y HN 0.280 nan 8.280 nan 0.000 0.465 39 L N 1.703 122.585 121.223 -0.568 0.000 2.434 39 L HA 0.929 5.269 4.340 -0.000 0.000 0.260 39 L C -1.389 175.308 176.870 -0.287 0.000 0.983 39 L CA -0.748 53.791 54.840 -0.501 0.000 0.820 39 L CB 1.863 43.376 42.059 -0.910 0.000 1.361 39 L HN 0.274 nan 8.230 nan 0.000 0.410 40 A N 2.887 125.499 122.820 -0.346 0.000 2.498 40 A HA 0.796 5.116 4.320 -0.000 0.000 0.298 40 A C -2.355 174.908 177.584 -0.536 0.000 1.075 40 A CA -0.476 51.360 52.037 -0.335 0.000 0.714 40 A CB 1.229 20.042 19.000 -0.312 0.000 1.299 40 A HN 0.679 nan 8.150 nan 0.000 0.407 41 W N 0.334 121.462 121.300 -0.286 0.000 2.587 41 W HA 0.665 5.325 4.660 -0.000 0.000 0.324 41 W C -1.093 175.251 176.519 -0.292 0.000 1.040 41 W CA 0.094 57.336 57.345 -0.172 0.000 1.222 41 W CB 1.461 30.896 29.460 -0.041 0.000 1.381 41 W HN 0.606 nan 8.180 nan 0.000 0.483 42 Y N 1.630 122.184 120.300 0.424 0.000 2.429 42 Y HA 0.354 4.904 4.550 -0.000 0.000 0.342 42 Y C 0.118 176.218 175.900 0.333 0.000 1.004 42 Y CA -1.212 57.089 58.100 0.336 0.000 1.075 42 Y CB 2.061 40.726 38.460 0.342 0.000 1.214 42 Y HN 0.267 nan 8.280 nan 0.000 0.455 43 Q N 3.356 123.367 119.800 0.351 0.000 2.316 43 Q HA 0.380 4.720 4.340 -0.000 0.000 0.264 43 Q C -1.577 174.456 176.000 0.054 0.000 0.987 43 Q CA -0.773 55.064 55.803 0.056 0.000 0.852 43 Q CB 1.916 30.696 28.738 0.071 0.000 1.287 43 Q HN 0.788 nan 8.270 nan 0.000 0.448 44 Q N 3.368 123.129 119.800 -0.066 0.000 2.304 44 Q HA 0.394 4.734 4.340 -0.000 0.000 0.270 44 Q C -1.616 174.353 176.000 -0.052 0.000 1.035 44 Q CA -0.511 55.309 55.803 0.029 0.000 0.781 44 Q CB 1.907 30.779 28.738 0.224 0.000 1.261 44 Q HN 0.549 nan 8.270 nan 0.000 0.444 45 K N 3.296 123.683 120.400 -0.022 0.000 2.156 45 K HA 0.494 4.814 4.320 -0.000 0.000 0.250 45 K C -2.551 174.045 176.600 -0.006 0.000 0.955 45 K CA -2.059 54.214 56.287 -0.024 0.000 0.855 45 K CB 1.414 33.905 32.500 -0.014 0.000 1.101 45 K HN 0.389 nan 8.250 nan 0.000 0.434 46 P HA -0.163 nan 4.420 nan 0.000 0.257 46 P C -0.089 177.209 177.300 -0.003 0.000 1.144 46 P CA 1.231 64.332 63.100 0.002 0.000 0.761 46 P CB 0.044 31.746 31.700 0.003 0.000 0.734 47 G N 2.469 111.265 108.800 -0.006 0.000 2.372 47 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.290 47 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.290 47 G C -0.284 174.606 174.900 -0.017 0.000 0.965 47 G CA -0.015 45.076 45.100 -0.015 0.000 1.263 47 G HN 0.643 nan 8.290 nan 0.000 0.498 48 Q N -0.829 118.959 119.800 -0.019 0.000 2.426 48 Q HA 0.483 4.823 4.340 -0.000 0.000 0.278 48 Q C 0.067 176.051 176.000 -0.027 0.000 1.007 48 Q CA -0.411 55.382 55.803 -0.018 0.000 0.850 48 Q CB 1.589 30.322 28.738 -0.008 0.000 1.427 48 Q HN 0.638 nan 8.270 nan 0.000 0.391 49 S N 2.940 118.622 115.700 -0.030 0.000 2.509 49 S HA 0.225 4.695 4.470 -0.000 0.000 0.287 49 S C -1.995 172.591 174.600 -0.023 0.000 1.248 49 S CA -0.984 57.190 58.200 -0.044 0.000 1.089 49 S CB -0.147 63.031 63.200 -0.037 0.000 0.900 49 S HN 0.385 nan 8.310 nan 0.000 0.496 50 P HA 0.019 nan 4.420 nan 0.000 0.270 50 P C -0.635 176.720 177.300 0.093 0.000 1.216 50 P CA -0.122 62.994 63.100 0.028 0.000 0.788 50 P CB 0.488 32.151 31.700 -0.062 0.000 0.883 51 K N 1.406 121.921 120.400 0.191 0.000 2.376 51 K HA 0.352 4.672 4.320 -0.000 0.000 0.257 51 K C -0.803 175.987 176.600 0.318 0.000 0.939 51 K CA -1.041 55.362 56.287 0.194 0.000 0.809 51 K CB 0.939 33.496 32.500 0.096 0.000 1.121 51 K HN 0.249 nan 8.250 nan 0.000 0.425 52 L N 6.061 127.448 121.223 0.274 0.000 2.360 52 L HA 0.164 4.504 4.340 -0.000 0.000 0.276 52 L C -0.036 176.840 176.870 0.011 0.000 1.121 52 L CA 0.502 55.401 54.840 0.097 0.000 0.845 52 L CB 0.476 42.566 42.059 0.052 0.000 1.143 52 L HN 0.879 nan 8.230 nan 0.000 0.452 53 L N 4.897 126.107 121.223 -0.022 0.000 2.453 53 L HA 0.296 4.636 4.340 -0.000 0.000 0.190 53 L C -0.014 176.863 176.870 0.012 0.000 1.093 53 L CA -0.091 54.718 54.840 -0.052 0.000 0.834 53 L CB 0.037 42.006 42.059 -0.149 0.000 1.090 53 L HN 0.417 nan 8.230 nan 0.000 0.489 54 I N -0.871 119.756 120.570 0.095 0.000 2.493 54 I HA 0.341 4.511 4.170 -0.000 0.000 0.298 54 I C -1.002 175.244 176.117 0.216 0.000 0.998 54 I CA -0.578 60.835 61.300 0.188 0.000 1.137 54 I CB 1.516 39.698 38.000 0.303 0.000 1.310 54 I HN -0.063 nan 8.210 nan 0.000 0.445 55 Y N 3.376 123.717 120.300 0.068 0.000 2.570 55 Y HA 0.417 4.967 4.550 -0.000 0.000 0.345 55 Y C -0.510 175.524 175.900 0.222 0.000 1.014 55 Y CA -0.806 57.292 58.100 -0.003 0.000 1.063 55 Y CB 1.665 40.040 38.460 -0.142 0.000 1.272 55 Y HN 0.472 nan 8.280 nan 0.000 0.477 56 W N 3.659 124.779 121.300 -0.300 0.000 6.905 56 W HA -0.292 4.368 4.660 -0.000 0.000 0.419 56 W C 1.148 177.653 176.519 -0.024 0.000 1.653 56 W CA 1.629 58.873 57.345 -0.168 0.000 1.131 56 W CB -1.756 27.660 29.460 -0.074 0.000 2.876 56 W HN 1.037 nan 8.180 nan 0.000 1.563 57 A N -1.040 121.886 122.820 0.176 0.000 4.696 57 A HA -0.381 3.939 4.320 -0.000 0.000 0.255 57 A C 1.351 179.138 177.584 0.337 0.000 0.668 57 A CA 3.423 55.639 52.037 0.299 0.000 1.085 57 A CB -1.752 17.507 19.000 0.431 0.000 1.078 57 A HN 1.630 nan 8.150 nan 0.000 0.672 58 S N -3.311 112.552 115.700 0.272 0.000 2.885 58 S HA 0.618 5.088 4.470 -0.000 0.000 0.238 58 S C -0.189 174.525 174.600 0.190 0.000 0.766 58 S CA 0.907 59.232 58.200 0.209 0.000 1.089 58 S CB -0.190 63.107 63.200 0.163 0.000 1.396 58 S HN 2.145 nan 8.310 nan 0.000 0.509 59 A N 2.139 125.105 122.820 0.243 0.000 2.511 59 A HA 0.692 5.012 4.320 -0.000 0.000 0.340 59 A C 0.264 177.968 177.584 0.200 0.000 1.396 59 A CA -0.673 51.506 52.037 0.236 0.000 0.887 59 A CB 0.260 19.476 19.000 0.359 0.000 1.145 59 A HN 0.605 nan 8.150 nan 0.000 0.497 60 R N 2.202 122.787 120.500 0.141 0.000 2.640 60 R HA 0.096 4.436 4.340 -0.000 0.000 0.270 60 R C -0.229 176.129 176.300 0.097 0.000 1.024 60 R CA 0.132 56.297 56.100 0.109 0.000 1.085 60 R CB 0.495 30.851 30.300 0.094 0.000 0.963 60 R HN 0.633 nan 8.270 nan 0.000 0.426 61 E N 2.086 122.326 120.200 0.068 0.000 2.371 61 E HA -0.001 4.349 4.350 -0.000 0.000 0.257 61 E C 1.013 177.639 176.600 0.043 0.000 1.134 61 E CA 0.068 56.495 56.400 0.046 0.000 0.919 61 E CB 1.130 30.837 29.700 0.013 0.000 1.025 61 E HN 0.761 nan 8.360 nan 0.000 0.438 62 S N 1.163 116.883 115.700 0.033 0.000 2.399 62 S HA -0.240 4.230 4.470 -0.000 0.000 0.235 62 S C 1.529 176.150 174.600 0.034 0.000 1.063 62 S CA 1.838 60.057 58.200 0.032 0.000 1.070 62 S CB -0.137 63.075 63.200 0.021 0.000 0.904 62 S HN 0.759 nan 8.310 nan 0.000 0.456 63 G N 0.148 108.967 108.800 0.032 0.000 2.833 63 G HA2 0.278 4.238 3.960 -0.000 0.000 0.210 63 G HA3 0.278 4.238 3.960 -0.000 0.000 0.210 63 G C 0.266 175.200 174.900 0.057 0.000 1.139 63 G CA -0.228 44.895 45.100 0.039 0.000 0.771 63 G HN 0.363 nan 8.290 nan 0.000 0.535 64 V N 2.675 122.622 119.914 0.055 0.000 2.557 64 V HA 0.096 4.216 4.120 -0.000 0.000 0.301 64 V C -1.747 174.446 176.094 0.165 0.000 1.026 64 V CA -1.101 61.250 62.300 0.086 0.000 1.137 64 V CB 0.688 32.528 31.823 0.029 0.000 0.917 64 V HN 0.091 nan 8.190 nan 0.000 0.484 65 P HA 0.072 nan 4.420 nan 0.000 0.268 65 P C 0.310 177.722 177.300 0.186 0.000 1.208 65 P CA -0.138 63.086 63.100 0.206 0.000 0.777 65 P CB 0.434 32.263 31.700 0.214 0.000 0.875 66 D N 2.172 122.617 120.400 0.074 0.000 2.310 66 D HA -0.139 4.501 4.640 -0.000 0.000 0.212 66 D C 1.540 177.826 176.300 -0.024 0.000 0.965 66 D CA 0.873 54.897 54.000 0.039 0.000 0.879 66 D CB -0.400 40.408 40.800 0.012 0.000 0.921 66 D HN 0.538 nan 8.370 nan 0.000 0.510 67 R N -0.019 120.407 120.500 -0.124 0.000 2.293 67 R HA -0.039 4.301 4.340 -0.000 0.000 0.219 67 R C 0.058 176.135 176.300 -0.373 0.000 1.091 67 R CA 0.402 56.333 56.100 -0.281 0.000 1.004 67 R CB -0.526 29.530 30.300 -0.408 0.000 0.865 67 R HN -0.023 nan 8.270 nan 0.000 0.469 68 F N 1.849 121.752 119.950 -0.078 0.000 2.410 68 F HA 0.356 4.883 4.527 -0.000 0.000 0.349 68 F C 0.214 175.949 175.800 -0.109 0.000 1.117 68 F CA -0.587 57.343 58.000 -0.116 0.000 1.104 68 F CB 1.744 40.693 39.000 -0.085 0.000 1.122 68 F HN 0.084 nan 8.300 nan 0.000 0.483 69 S N 1.484 117.208 115.700 0.039 0.000 2.533 69 S HA 0.862 5.332 4.470 -0.000 0.000 0.271 69 S C -0.769 173.770 174.600 -0.102 0.000 1.143 69 S CA -0.877 57.315 58.200 -0.013 0.000 0.891 69 S CB 1.550 64.741 63.200 -0.015 0.000 1.105 69 S HN 0.903 nan 8.310 nan 0.000 0.468 70 G N 0.690 109.461 108.800 -0.048 0.000 2.452 70 G HA2 0.743 4.703 3.960 -0.000 0.000 0.324 70 G HA3 0.743 4.703 3.960 -0.000 0.000 0.324 70 G C -0.431 174.527 174.900 0.096 0.000 1.214 70 G CA -0.340 44.739 45.100 -0.034 0.000 0.947 70 G HN 1.523 nan 8.290 nan 0.000 0.478 71 S N -0.167 115.620 115.700 0.145 0.000 2.840 71 S HA 0.966 5.436 4.470 -0.000 0.000 0.307 71 S C 0.113 174.823 174.600 0.185 0.000 1.180 71 S CA 0.070 58.350 58.200 0.134 0.000 0.846 71 S CB 1.516 64.745 63.200 0.050 0.000 1.233 71 S HN 2.613 nan 8.310 nan 0.000 0.548 72 G N -0.399 108.413 108.800 0.020 0.000 2.555 72 G HA2 0.402 4.362 3.960 -0.000 0.000 0.686 72 G HA3 0.402 4.362 3.960 -0.000 0.000 0.686 72 G C -0.545 174.110 174.900 -0.409 0.000 1.275 72 G CA -0.095 44.867 45.100 -0.230 0.000 0.871 72 G HN 1.926 nan 8.290 nan 0.000 0.603 73 S N -0.673 114.581 115.700 -0.742 0.000 2.543 73 S HA 0.812 5.282 4.470 -0.000 0.000 0.274 73 S C 1.015 175.299 174.600 -0.526 0.000 1.149 73 S CA 1.313 59.201 58.200 -0.520 0.000 0.866 73 S CB 0.993 64.077 63.200 -0.195 0.000 1.111 73 S HN 3.032 nan 8.310 nan 0.000 0.457 74 G N 2.971 111.645 108.800 -0.210 0.000 2.950 74 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.299 74 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.299 74 G C 0.892 175.806 174.900 0.024 0.000 1.310 74 G CA 1.402 46.460 45.100 -0.069 0.000 0.994 74 G HN 2.026 nan 8.290 nan 0.000 0.575 75 T N -1.860 112.657 114.554 -0.061 0.000 3.044 75 T HA 0.519 4.868 4.350 -0.000 0.000 0.260 75 T C -0.157 174.606 174.700 0.105 0.000 1.019 75 T CA 1.103 63.261 62.100 0.097 0.000 0.921 75 T CB 0.616 69.507 68.868 0.038 0.000 1.053 75 T HN 0.434 nan 8.240 nan 0.000 0.533 76 D N 0.900 121.183 120.400 -0.194 0.000 2.575 76 D HA 0.597 5.237 4.640 -0.000 0.000 0.250 76 D C -1.186 174.939 176.300 -0.291 0.000 1.279 76 D CA -0.389 53.567 54.000 -0.073 0.000 0.925 76 D CB 1.049 41.812 40.800 -0.062 0.000 1.261 76 D HN 0.153 nan 8.370 nan 0.000 0.567 77 F N 0.141 120.163 119.950 0.120 0.000 2.639 77 F HA 0.788 5.315 4.527 -0.000 0.000 0.339 77 F C 0.793 176.770 175.800 0.294 0.000 1.071 77 F CA -0.882 57.240 58.000 0.204 0.000 0.994 77 F CB 1.868 41.021 39.000 0.255 0.000 1.341 77 F HN 0.105 nan 8.300 nan 0.000 0.498 78 T N -0.377 114.477 114.554 0.501 0.000 2.889 78 T HA 0.672 5.022 4.350 -0.000 0.000 0.315 78 T C -2.079 172.580 174.700 -0.069 0.000 1.291 78 T CA -0.697 61.569 62.100 0.276 0.000 1.028 78 T CB 1.683 70.609 68.868 0.096 0.000 1.235 78 T HN 0.675 nan 8.240 nan 0.000 0.491 79 L N 2.308 123.209 121.223 -0.537 0.000 2.346 79 L HA 0.882 5.222 4.340 -0.000 0.000 0.276 79 L C -0.602 175.997 176.870 -0.451 0.000 1.006 79 L CA 0.026 54.311 54.840 -0.924 0.000 0.817 79 L CB 2.122 43.033 42.059 -1.913 0.000 1.272 79 L HN 1.099 nan 8.230 nan 0.000 0.421 80 T N 3.927 118.294 114.554 -0.313 0.000 2.916 80 T HA 0.665 5.015 4.350 -0.000 0.000 0.298 80 T C -0.412 174.164 174.700 -0.207 0.000 1.031 80 T CA -0.377 61.597 62.100 -0.210 0.000 0.993 80 T CB 1.245 70.028 68.868 -0.142 0.000 1.045 80 T HN 0.454 nan 8.240 nan 0.000 0.454 81 I N 2.583 123.008 120.570 -0.243 0.000 2.389 81 I HA 0.244 4.414 4.170 -0.000 0.000 0.288 81 I C 1.565 177.531 176.117 -0.252 0.000 0.999 81 I CA -0.898 60.188 61.300 -0.357 0.000 1.129 81 I CB 2.020 39.745 38.000 -0.458 0.000 1.288 81 I HN 0.892 nan 8.210 nan 0.000 0.444 82 S N 3.120 118.681 115.700 -0.231 0.000 2.368 82 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 82 S C 0.821 175.336 174.600 -0.142 0.000 1.030 82 S CA 0.591 58.697 58.200 -0.156 0.000 0.999 82 S CB -0.055 63.067 63.200 -0.130 0.000 0.844 82 S HN 0.582 nan 8.310 nan 0.000 0.459 83 S N 1.757 117.354 115.700 -0.171 0.000 2.620 83 S HA 0.484 4.954 4.470 -0.000 0.000 0.244 83 S C -0.311 174.193 174.600 -0.161 0.000 1.192 83 S CA -0.638 57.480 58.200 -0.136 0.000 1.148 83 S CB 1.374 64.510 63.200 -0.105 0.000 1.106 83 S HN 0.692 nan 8.310 nan 0.000 0.474 84 V N 2.061 121.888 119.914 -0.146 0.000 3.083 84 V HA 0.345 4.464 4.120 -0.000 0.000 0.303 84 V C -0.049 175.986 176.094 -0.097 0.000 1.151 84 V CA 0.348 62.568 62.300 -0.132 0.000 1.275 84 V CB 0.475 32.252 31.823 -0.078 0.000 0.950 84 V HN 0.719 nan 8.190 nan 0.000 0.506 85 Q N 1.993 121.750 119.800 -0.073 0.000 2.496 85 Q HA 0.790 5.130 4.340 -0.000 0.000 0.286 85 Q C 0.789 176.780 176.000 -0.014 0.000 1.103 85 Q CA 0.018 55.795 55.803 -0.043 0.000 0.813 85 Q CB 1.910 30.629 28.738 -0.032 0.000 1.444 85 Q HN 0.996 nan 8.270 nan 0.000 0.443 86 A N 0.988 123.798 122.820 -0.017 0.000 1.933 86 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 86 A C 1.238 178.829 177.584 0.011 0.000 1.175 86 A CA 1.943 53.970 52.037 -0.016 0.000 0.628 86 A CB -0.643 18.337 19.000 -0.034 0.000 0.814 86 A HN 0.797 nan 8.150 nan 0.000 0.444 87 E N -0.282 119.935 120.200 0.028 0.000 2.478 87 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 87 E C -0.049 176.623 176.600 0.120 0.000 1.046 87 E CA 0.930 57.365 56.400 0.059 0.000 0.870 87 E CB -0.273 29.465 29.700 0.064 0.000 0.818 87 E HN 0.508 nan 8.360 nan 0.000 0.527 88 D N 1.260 121.745 120.400 0.143 0.000 2.340 88 D HA 0.027 4.667 4.640 -0.000 0.000 0.220 88 D C 0.249 176.713 176.300 0.273 0.000 1.039 88 D CA 0.064 54.228 54.000 0.274 0.000 0.866 88 D CB 0.546 41.477 40.800 0.218 0.000 0.913 88 D HN 0.019 nan 8.370 nan 0.000 0.523 89 V N 0.726 120.727 119.914 0.146 0.000 2.485 89 V HA 0.415 4.535 4.120 -0.000 0.000 0.287 89 V C 0.240 176.375 176.094 0.069 0.000 1.022 89 V CA 0.461 62.828 62.300 0.111 0.000 1.067 89 V CB 0.155 32.008 31.823 0.049 0.000 0.967 89 V HN 0.331 nan 8.190 nan 0.000 0.479 90 A N 5.392 128.230 122.820 0.029 0.000 2.696 90 A HA 0.690 5.010 4.320 -0.000 0.000 0.296 90 A C -1.424 176.001 177.584 -0.265 0.000 1.043 90 A CA -0.236 51.721 52.037 -0.134 0.000 0.574 90 A CB 0.910 19.775 19.000 -0.225 0.000 1.509 90 A HN 0.776 nan 8.150 nan 0.000 0.670 91 V N 0.435 120.085 119.914 -0.440 0.000 2.540 91 V HA 0.583 4.703 4.120 -0.000 0.000 0.302 91 V C -1.503 174.096 176.094 -0.825 0.000 1.035 91 V CA -0.367 61.640 62.300 -0.488 0.000 0.873 91 V CB 1.326 32.928 31.823 -0.368 0.000 0.992 91 V HN 0.665 nan 8.190 nan 0.000 0.428 92 Y N 3.659 123.842 120.300 -0.196 0.000 2.330 92 Y HA 0.625 5.175 4.550 -0.000 0.000 0.336 92 Y C -0.408 175.402 175.900 -0.151 0.000 1.036 92 Y CA -0.666 57.416 58.100 -0.030 0.000 1.125 92 Y CB 1.318 39.870 38.460 0.154 0.000 1.194 92 Y HN 0.521 nan 8.280 nan 0.000 0.469 93 Y N 1.878 122.447 120.300 0.449 0.000 2.409 93 Y HA 0.543 5.093 4.550 -0.000 0.000 0.343 93 Y C -0.227 175.779 175.900 0.176 0.000 0.973 93 Y CA -1.162 57.145 58.100 0.344 0.000 1.064 93 Y CB 1.597 40.297 38.460 0.399 0.000 1.207 93 Y HN 0.720 nan 8.280 nan 0.000 0.452 94 c N 2.415 121.034 118.600 0.032 0.000 2.456 94 c HA 0.778 5.348 4.570 -0.000 0.000 0.325 94 c C -0.871 173.062 174.090 -0.262 0.000 1.217 94 c CA -0.631 55.375 56.329 -0.539 0.000 1.687 94 c CB 1.283 43.104 42.510 -1.147 0.000 2.270 94 c HN 0.887 nan 8.230 nan 0.000 0.499 95 Q N 2.289 121.869 119.800 -0.367 0.000 2.331 95 Q HA 0.493 4.833 4.340 -0.000 0.000 0.272 95 Q C -1.385 174.425 176.000 -0.316 0.000 1.062 95 Q CA -0.080 55.469 55.803 -0.424 0.000 0.806 95 Q CB 2.331 30.623 28.738 -0.742 0.000 1.312 95 Q HN 0.968 nan 8.270 nan 0.000 0.431 96 Q N 2.342 121.978 119.800 -0.273 0.000 2.241 96 Q HA 0.308 4.648 4.340 -0.000 0.000 0.254 96 Q C -1.097 174.852 176.000 -0.085 0.000 0.917 96 Q CA -0.146 55.529 55.803 -0.214 0.000 0.919 96 Q CB 0.604 29.220 28.738 -0.204 0.000 1.237 96 Q HN 0.660 nan 8.270 nan 0.000 0.434 97 Y N 0.377 120.575 120.300 -0.169 0.000 2.698 97 Y HA 0.343 4.893 4.550 -0.000 0.000 0.261 97 Y C 0.110 175.836 175.900 -0.290 0.000 1.104 97 Y CA -1.116 56.861 58.100 -0.206 0.000 1.145 97 Y CB -0.275 38.084 38.460 -0.167 0.000 1.191 97 Y HN 0.733 nan 8.280 nan 0.000 0.564 98 Y N 2.148 122.159 120.300 -0.481 0.000 2.220 98 Y HA 0.105 4.655 4.550 -0.000 0.000 0.291 98 Y C 0.814 176.412 175.900 -0.504 0.000 1.129 98 Y CA 1.081 58.840 58.100 -0.568 0.000 1.161 98 Y CB 0.365 38.636 38.460 -0.315 0.000 0.997 98 Y HN 0.282 nan 8.280 nan 0.000 0.522 99 S N -1.900 113.652 115.700 -0.248 0.000 2.550 99 S HA 0.375 4.845 4.470 -0.000 0.000 0.270 99 S C -1.415 173.058 174.600 -0.212 0.000 1.145 99 S CA -0.924 57.106 58.200 -0.282 0.000 0.852 99 S CB 0.329 63.509 63.200 -0.034 0.000 1.119 99 S HN 0.169 nan 8.310 nan 0.000 0.465 100 Y N 2.272 122.550 120.300 -0.038 0.000 2.336 100 Y HA 0.441 4.991 4.550 -0.000 0.000 0.331 100 Y C -1.270 174.627 175.900 -0.004 0.000 1.211 100 Y CA -1.453 56.636 58.100 -0.018 0.000 1.346 100 Y CB 0.679 39.125 38.460 -0.023 0.000 1.271 100 Y HN 0.582 nan 8.280 nan 0.000 0.538 101 P HA 0.122 nan 4.420 nan 0.000 0.274 101 P C -0.879 176.545 177.300 0.207 0.000 1.237 101 P CA -0.320 62.910 63.100 0.217 0.000 0.793 101 P CB 1.083 32.849 31.700 0.110 0.000 0.977 102 L N 1.357 122.730 121.223 0.250 0.000 2.456 102 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 102 L C 1.114 178.023 176.870 0.065 0.000 1.189 102 L CA 0.218 55.132 54.840 0.123 0.000 0.846 102 L CB 0.242 42.378 42.059 0.129 0.000 1.111 102 L HN 0.571 nan 8.230 nan 0.000 0.475 103 T N -0.850 113.675 114.554 -0.049 0.000 2.893 103 T HA 0.666 5.016 4.350 -0.000 0.000 0.291 103 T C -0.643 173.958 174.700 -0.166 0.000 1.028 103 T CA -0.685 61.416 62.100 0.000 0.000 0.995 103 T CB 1.553 70.433 68.868 0.019 0.000 1.051 103 T HN 0.174 nan 8.240 nan 0.000 0.470 104 F N 0.151 120.095 119.950 -0.010 0.000 2.541 104 F HA 0.731 5.258 4.527 -0.000 0.000 0.331 104 F C 1.190 177.004 175.800 0.023 0.000 1.057 104 F CA -0.751 57.246 58.000 -0.006 0.000 0.975 104 F CB 1.765 40.725 39.000 -0.066 0.000 1.246 104 F HN 0.976 nan 8.300 nan 0.000 0.484 105 G N -0.273 108.691 108.800 0.273 0.000 2.502 105 G HA2 0.462 4.422 3.960 -0.000 0.000 0.305 105 G HA3 0.462 4.422 3.960 -0.000 0.000 0.305 105 G C 0.442 175.516 174.900 0.289 0.000 1.190 105 G CA -0.250 44.974 45.100 0.205 0.000 0.933 105 G HN 0.865 nan 8.290 nan 0.000 0.503 106 A N -0.687 122.261 122.820 0.214 0.000 2.067 106 A HA 0.486 4.806 4.320 -0.000 0.000 0.219 106 A C 1.579 179.337 177.584 0.290 0.000 1.158 106 A CA 1.641 53.807 52.037 0.216 0.000 0.661 106 A CB -0.927 18.155 19.000 0.138 0.000 0.801 106 A HN 2.593 nan 8.150 nan 0.000 0.452 107 G N -2.593 106.352 108.800 0.241 0.000 2.692 107 G HA2 0.098 4.058 3.960 -0.000 0.000 0.686 107 G HA3 0.098 4.058 3.960 -0.000 0.000 0.686 107 G C -0.460 174.451 174.900 0.019 0.000 1.243 107 G CA -0.363 44.753 45.100 0.027 0.000 0.782 107 G HN 0.701 nan 8.290 nan 0.000 0.625 108 T N 1.586 116.147 114.554 0.011 0.000 2.807 108 T HA 0.592 4.942 4.350 -0.000 0.000 0.279 108 T C 0.056 174.785 174.700 0.049 0.000 0.993 108 T CA -0.539 61.609 62.100 0.081 0.000 0.970 108 T CB 1.741 70.709 68.868 0.167 0.000 0.950 108 T HN 0.742 nan 8.240 nan 0.000 0.441 109 K N 3.086 123.515 120.400 0.048 0.000 2.211 109 K HA 0.541 4.861 4.320 -0.000 0.000 0.275 109 K C -1.190 175.468 176.600 0.098 0.000 1.024 109 K CA -1.143 55.168 56.287 0.040 0.000 0.887 109 K CB 0.460 32.977 32.500 0.029 0.000 1.084 109 K HN 0.414 nan 8.250 nan 0.000 0.463 110 L N 5.047 126.349 121.223 0.133 0.000 2.280 110 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 110 L C -0.778 176.167 176.870 0.125 0.000 1.023 110 L CA 0.027 54.963 54.840 0.161 0.000 0.819 110 L CB 0.838 43.061 42.059 0.274 0.000 1.212 110 L HN 0.811 nan 8.230 nan 0.000 0.420 111 E N 5.771 126.038 120.200 0.110 0.000 2.199 111 E HA 0.372 4.722 4.350 -0.000 0.000 0.269 111 E C -1.343 175.321 176.600 0.105 0.000 0.899 111 E CA -0.955 55.514 56.400 0.116 0.000 0.772 111 E CB 1.985 31.770 29.700 0.141 0.000 1.155 111 E HN 0.497 nan 8.360 nan 0.000 0.408 112 L N 2.165 123.443 121.223 0.091 0.000 2.395 112 L HA 0.349 4.689 4.340 -0.000 0.000 0.269 112 L C 0.405 177.317 176.870 0.070 0.000 1.133 112 L CA -0.297 54.572 54.840 0.049 0.000 0.812 112 L CB 0.793 42.848 42.059 -0.007 0.000 1.125 112 L HN 0.613 nan 8.230 nan 0.000 0.452 113 K N 2.588 123.000 120.400 0.021 0.000 2.164 113 K HA 0.534 4.854 4.320 -0.000 0.000 0.258 113 K C -0.394 176.085 176.600 -0.202 0.000 0.951 113 K CA -0.591 55.712 56.287 0.027 0.000 0.844 113 K CB 2.292 34.838 32.500 0.076 0.000 1.099 113 K HN 0.600 nan 8.250 nan 0.000 0.435 114 R N -0.341 119.821 120.500 -0.563 0.000 2.906 114 R HA 0.416 4.756 4.340 -0.000 0.000 0.258 114 R C -1.058 175.031 176.300 -0.352 0.000 1.156 114 R CA -0.812 54.947 56.100 -0.567 0.000 0.996 114 R CB 0.687 30.555 30.300 -0.720 0.000 1.259 114 R HN 0.482 nan 8.270 nan 0.000 0.462 115 T N 0.589 115.042 114.554 -0.169 0.000 2.907 115 T HA 0.234 4.584 4.350 -0.000 0.000 0.298 115 T C 0.627 175.422 174.700 0.159 0.000 1.017 115 T CA -0.748 61.364 62.100 0.020 0.000 1.118 115 T CB 1.021 69.897 68.868 0.012 0.000 0.948 115 T HN 0.341 nan 8.240 nan 0.000 0.531 116 V N 1.847 121.901 119.914 0.234 0.000 2.644 116 V HA 0.352 4.472 4.120 -0.000 0.000 0.305 116 V C 0.694 176.947 176.094 0.264 0.000 1.053 116 V CA -0.117 62.358 62.300 0.291 0.000 1.186 116 V CB -0.725 31.191 31.823 0.155 0.000 0.895 116 V HN 1.176 nan 8.190 nan 0.000 0.490 117 A N 4.569 127.616 122.820 0.378 0.000 2.343 117 A HA 0.854 5.174 4.320 -0.000 0.000 0.308 117 A C -0.012 177.818 177.584 0.410 0.000 1.092 117 A CA -0.221 52.008 52.037 0.319 0.000 0.751 117 A CB 1.416 20.597 19.000 0.301 0.000 1.203 117 A HN 1.355 nan 8.150 nan 0.000 0.452 118 A N 4.037 127.037 122.820 0.301 0.000 2.327 118 A HA 0.780 5.100 4.320 -0.000 0.000 0.283 118 A C -2.331 175.354 177.584 0.167 0.000 1.127 118 A CA -1.635 50.586 52.037 0.306 0.000 0.810 118 A CB -0.034 19.079 19.000 0.189 0.000 1.066 118 A HN 0.630 nan 8.150 nan 0.000 0.492 119 P HA 0.141 nan 4.420 nan 0.000 0.271 119 P C -0.517 176.774 177.300 -0.015 0.000 1.216 119 P CA 0.043 63.103 63.100 -0.066 0.000 0.776 119 P CB 0.901 32.292 31.700 -0.514 0.000 0.881 120 S N 1.484 117.234 115.700 0.083 0.000 2.457 120 S HA 0.347 4.817 4.470 -0.000 0.000 0.289 120 S C 0.146 174.739 174.600 -0.012 0.000 1.163 120 S CA -0.603 57.614 58.200 0.029 0.000 1.078 120 S CB 0.669 63.991 63.200 0.204 0.000 0.987 120 S HN 0.222 nan 8.310 nan 0.000 0.482 121 V N 4.624 124.347 119.914 -0.318 0.000 2.435 121 V HA 0.615 4.735 4.120 -0.000 0.000 0.290 121 V C -0.907 174.848 176.094 -0.566 0.000 1.030 121 V CA -0.622 61.519 62.300 -0.265 0.000 0.881 121 V CB 0.619 32.315 31.823 -0.212 0.000 0.983 121 V HN 0.729 nan 8.190 nan 0.000 0.445 122 F N 4.012 123.871 119.950 -0.152 0.000 2.577 122 F HA 0.715 5.242 4.527 -0.000 0.000 0.318 122 F C -0.221 175.350 175.800 -0.381 0.000 1.065 122 F CA -1.028 56.798 58.000 -0.291 0.000 0.929 122 F CB 1.882 40.658 39.000 -0.374 0.000 1.237 122 F HN 0.289 nan 8.300 nan 0.000 0.468 123 I N 1.894 122.293 120.570 -0.285 0.000 2.647 123 I HA 0.571 4.741 4.170 -0.000 0.000 0.295 123 I C -1.814 174.114 176.117 -0.316 0.000 1.078 123 I CA -0.750 60.469 61.300 -0.135 0.000 1.048 123 I CB 1.727 39.820 38.000 0.156 0.000 1.239 123 I HN 0.437 nan 8.210 nan 0.000 0.421 124 F N 6.886 126.962 119.950 0.209 0.000 2.518 124 F HA 0.587 5.114 4.527 -0.000 0.000 0.323 124 F C -2.446 173.317 175.800 -0.062 0.000 1.129 124 F CA -2.274 55.758 58.000 0.053 0.000 0.920 124 F CB 1.375 40.395 39.000 0.035 0.000 1.160 124 F HN 0.187 nan 8.300 nan 0.000 0.440 125 P HA 0.288 nan 4.420 nan 0.000 0.282 125 P C -2.500 174.657 177.300 -0.239 0.000 1.259 125 P CA -1.456 61.363 63.100 -0.468 0.000 0.826 125 P CB 0.247 31.277 31.700 -1.117 0.000 1.064 126 P HA -0.022 nan 4.420 nan 0.000 0.266 126 P C -0.307 176.883 177.300 -0.183 0.000 1.193 126 P CA 0.311 63.243 63.100 -0.281 0.000 0.770 126 P CB 0.224 31.627 31.700 -0.495 0.000 0.836 127 S N 0.931 116.548 115.700 -0.139 0.000 2.614 127 S HA 0.115 4.585 4.470 -0.000 0.000 0.265 127 S C 0.848 175.403 174.600 -0.074 0.000 1.303 127 S CA -0.520 57.625 58.200 -0.093 0.000 1.000 127 S CB 0.509 63.657 63.200 -0.086 0.000 0.935 127 S HN 0.383 nan 8.310 nan 0.000 0.551 128 D N 0.989 121.364 120.400 -0.042 0.000 2.149 128 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 128 D C 1.730 178.014 176.300 -0.027 0.000 0.972 128 D CA 1.105 55.093 54.000 -0.020 0.000 0.835 128 D CB -0.292 40.506 40.800 -0.004 0.000 0.966 128 D HN 0.648 nan 8.370 nan 0.000 0.476 129 E N 0.885 121.064 120.200 -0.035 0.000 2.058 129 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 129 E C 1.950 178.524 176.600 -0.044 0.000 0.997 129 E CA 0.858 57.237 56.400 -0.035 0.000 0.801 129 E CB -0.387 29.290 29.700 -0.039 0.000 0.746 129 E HN 0.357 nan 8.360 nan 0.000 0.450 130 Q N 0.181 119.943 119.800 -0.062 0.000 2.124 130 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 130 Q C 2.102 178.058 176.000 -0.073 0.000 0.977 130 Q CA 0.902 56.659 55.803 -0.076 0.000 0.850 130 Q CB -0.083 28.591 28.738 -0.106 0.000 0.901 130 Q HN 0.323 nan 8.270 nan 0.000 0.429 131 L N 0.439 121.620 121.223 -0.069 0.000 2.131 131 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 131 L C 2.406 179.267 176.870 -0.015 0.000 1.092 131 L CA 1.157 55.970 54.840 -0.044 0.000 0.759 131 L CB -0.280 41.774 42.059 -0.009 0.000 0.903 131 L HN 0.225 nan 8.230 nan 0.000 0.435 132 K N -0.256 120.134 120.400 -0.016 0.000 2.103 132 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 132 K C 2.250 178.843 176.600 -0.011 0.000 1.048 132 K CA 1.709 57.991 56.287 -0.008 0.000 0.930 132 K CB -0.142 32.352 32.500 -0.011 0.000 0.716 132 K HN 0.304 nan 8.250 nan 0.000 0.444 133 S N -0.560 115.127 115.700 -0.022 0.000 2.474 133 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 133 S C 1.302 175.890 174.600 -0.019 0.000 0.997 133 S CA 1.143 59.329 58.200 -0.024 0.000 0.949 133 S CB -0.020 63.160 63.200 -0.034 0.000 0.766 133 S HN 0.473 nan 8.310 nan 0.000 0.517 134 G N -0.652 108.138 108.800 -0.017 0.000 2.134 134 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.209 134 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.209 134 G C 0.047 174.936 174.900 -0.018 0.000 0.993 134 G CA 0.030 45.125 45.100 -0.007 0.000 0.669 134 G HN 0.763 nan 8.290 nan 0.000 0.519 135 T N -0.141 114.386 114.554 -0.045 0.000 2.933 135 T HA 0.763 5.113 4.350 -0.000 0.000 0.305 135 T C -0.347 174.271 174.700 -0.137 0.000 1.092 135 T CA 0.342 62.398 62.100 -0.073 0.000 1.008 135 T CB 2.004 70.829 68.868 -0.072 0.000 1.102 135 T HN 1.540 nan 8.240 nan 0.000 0.469 136 A N 2.284 124.988 122.820 -0.195 0.000 2.330 136 A HA 0.794 5.114 4.320 -0.000 0.000 0.313 136 A C -0.138 177.240 177.584 -0.344 0.000 1.124 136 A CA -0.815 50.996 52.037 -0.377 0.000 0.774 136 A CB 0.839 19.435 19.000 -0.674 0.000 1.198 136 A HN 0.882 nan 8.150 nan 0.000 0.465 137 S N 1.411 116.918 115.700 -0.323 0.000 2.659 137 S HA 0.577 5.047 4.470 -0.000 0.000 0.312 137 S C -0.727 173.722 174.600 -0.252 0.000 1.114 137 S CA -0.686 57.357 58.200 -0.263 0.000 1.063 137 S CB 1.182 64.278 63.200 -0.172 0.000 0.996 137 S HN 1.558 nan 8.310 nan 0.000 0.478 138 V N 4.537 124.275 119.914 -0.294 0.000 2.370 138 V HA 0.613 4.733 4.120 -0.000 0.000 0.279 138 V C -0.617 175.479 176.094 0.002 0.000 1.029 138 V CA -0.410 61.798 62.300 -0.152 0.000 0.870 138 V CB 1.184 32.910 31.823 -0.161 0.000 0.984 138 V HN 0.860 nan 8.190 nan 0.000 0.451 139 V N 6.751 126.816 119.914 0.251 0.000 2.481 139 V HA 0.430 4.550 4.120 -0.000 0.000 0.286 139 V C 0.022 176.474 176.094 0.598 0.000 1.042 139 V CA -0.369 62.181 62.300 0.416 0.000 0.928 139 V CB 1.472 33.501 31.823 0.343 0.000 0.986 139 V HN 1.023 nan 8.190 nan 0.000 0.462 140 c N 7.301 126.234 118.600 0.554 0.000 2.346 140 c HA 0.686 5.256 4.570 -0.000 0.000 0.326 140 c C -0.601 173.633 174.090 0.241 0.000 1.224 140 c CA -0.709 55.815 56.329 0.325 0.000 1.408 140 c CB 0.328 42.887 42.510 0.082 0.000 2.089 140 c HN 0.811 nan 8.230 nan 0.000 0.456 141 L N 6.336 127.699 121.223 0.233 0.000 2.379 141 L HA 0.685 5.025 4.340 -0.000 0.000 0.269 141 L C -0.818 176.163 176.870 0.186 0.000 1.084 141 L CA -0.275 54.712 54.840 0.245 0.000 0.802 141 L CB 1.339 43.570 42.059 0.288 0.000 1.175 141 L HN 0.572 nan 8.230 nan 0.000 0.448 142 L N 4.658 125.970 121.223 0.148 0.000 2.454 142 L HA 0.344 4.684 4.340 -0.000 0.000 0.258 142 L C -0.762 176.257 176.870 0.248 0.000 1.025 142 L CA -0.419 54.425 54.840 0.006 0.000 0.901 142 L CB 1.022 42.898 42.059 -0.304 0.000 1.210 142 L HN 0.663 nan 8.230 nan 0.000 0.457 143 N N 3.420 122.302 118.700 0.303 0.000 2.434 143 N HA 0.237 4.977 4.740 -0.000 0.000 0.272 143 N C 0.019 175.736 175.510 0.346 0.000 1.040 143 N CA 0.057 53.298 53.050 0.318 0.000 0.956 143 N CB 0.601 39.248 38.487 0.266 0.000 1.108 143 N HN 0.343 nan 8.380 nan 0.000 0.481 144 N N 1.975 120.857 118.700 0.305 0.000 2.671 144 N HA -0.234 4.506 4.740 -0.000 0.000 0.261 144 N C -1.121 174.563 175.510 0.290 0.000 1.053 144 N CA 0.870 54.045 53.050 0.209 0.000 0.732 144 N CB -1.741 36.832 38.487 0.143 0.000 0.887 144 N HN 0.488 nan 8.380 nan 0.000 0.546 145 F N -2.474 117.537 119.950 0.101 0.000 2.557 145 F HA 0.732 5.259 4.527 -0.000 0.000 0.336 145 F C 1.168 177.155 175.800 0.311 0.000 1.058 145 F CA -1.343 56.709 58.000 0.086 0.000 0.988 145 F CB 0.531 39.355 39.000 -0.293 0.000 1.275 145 F HN -0.042 nan 8.300 nan 0.000 0.488 146 Y N 1.490 122.020 120.300 0.383 0.000 2.984 146 Y HA 0.375 4.925 4.550 -0.000 0.000 0.193 146 Y C -2.086 174.006 175.900 0.321 0.000 0.897 146 Y CA -1.169 57.105 58.100 0.291 0.000 1.183 146 Y CB -0.838 37.753 38.460 0.219 0.000 1.064 146 Y HN 0.372 nan 8.280 nan 0.000 0.462 147 P HA -0.211 nan 4.420 nan 0.000 0.251 147 P C 0.114 177.263 177.300 -0.251 0.000 1.105 147 P CA 0.790 63.489 63.100 -0.668 0.000 0.775 147 P CB 0.303 31.830 31.700 -0.288 0.000 0.689 148 R N 5.215 125.390 120.500 -0.542 0.000 2.133 148 R HA -0.248 4.092 4.340 -0.000 0.000 0.245 148 R C 0.631 176.903 176.300 -0.047 0.000 1.137 148 R CA 1.967 57.723 56.100 -0.573 0.000 0.947 148 R CB -1.380 28.461 30.300 -0.765 0.000 0.865 148 R HN 0.506 nan 8.270 nan 0.000 0.437 149 E N -0.074 120.097 120.200 -0.048 0.000 2.900 149 E HA 0.120 4.470 4.350 -0.000 0.000 0.259 149 E C -1.149 175.574 176.600 0.206 0.000 0.918 149 E CA 1.016 57.443 56.400 0.045 0.000 0.960 149 E CB 0.231 29.924 29.700 -0.013 0.000 0.908 149 E HN 0.510 nan 8.360 nan 0.000 0.511 150 A N 4.009 126.915 122.820 0.144 0.000 2.581 150 A HA 0.741 5.061 4.320 -0.000 0.000 0.290 150 A C -1.321 176.270 177.584 0.011 0.000 1.119 150 A CA -0.714 51.380 52.037 0.094 0.000 0.670 150 A CB 1.547 20.503 19.000 -0.073 0.000 1.280 150 A HN 0.456 nan 8.150 nan 0.000 0.425 151 K N 0.165 120.536 120.400 -0.047 0.000 2.651 151 K HA 0.558 4.878 4.320 -0.000 0.000 0.259 151 K C -2.030 174.511 176.600 -0.098 0.000 1.017 151 K CA -0.119 56.138 56.287 -0.050 0.000 0.897 151 K CB 1.630 34.111 32.500 -0.031 0.000 1.262 151 K HN 0.679 nan 8.250 nan 0.000 0.460 152 V N 4.210 124.063 119.914 -0.102 0.000 2.483 152 V HA 0.530 4.650 4.120 -0.000 0.000 0.295 152 V C -0.439 175.553 176.094 -0.171 0.000 1.035 152 V CA -0.682 61.505 62.300 -0.188 0.000 0.896 152 V CB 1.675 33.364 31.823 -0.224 0.000 0.986 152 V HN 0.665 nan 8.190 nan 0.000 0.447 153 Q N 2.524 122.178 119.800 -0.244 0.000 2.337 153 Q HA 0.390 4.730 4.340 -0.000 0.000 0.270 153 Q C -1.651 174.217 176.000 -0.219 0.000 1.043 153 Q CA -0.415 55.305 55.803 -0.139 0.000 0.794 153 Q CB 2.895 31.586 28.738 -0.079 0.000 1.281 153 Q HN 0.749 nan 8.270 nan 0.000 0.446 154 W N 2.083 123.390 121.300 0.011 0.000 2.496 154 W HA 0.414 5.074 4.660 -0.000 0.000 0.327 154 W C 0.280 176.804 176.519 0.008 0.000 1.086 154 W CA -0.466 56.893 57.345 0.023 0.000 1.222 154 W CB 1.238 30.725 29.460 0.046 0.000 1.304 154 W HN 0.060 nan 8.180 nan 0.000 0.547 155 K N 3.025 123.582 120.400 0.262 0.000 2.613 155 K HA 0.386 4.706 4.320 -0.000 0.000 0.248 155 K C -1.483 175.162 176.600 0.075 0.000 0.959 155 K CA -0.809 55.549 56.287 0.117 0.000 0.855 155 K CB 2.022 34.539 32.500 0.028 0.000 1.143 155 K HN 0.222 nan 8.250 nan 0.000 0.437 156 V N 3.326 123.248 119.914 0.013 0.000 2.350 156 V HA 0.107 4.227 4.120 -0.000 0.000 0.276 156 V C -0.105 175.882 176.094 -0.179 0.000 1.028 156 V CA -0.540 61.659 62.300 -0.168 0.000 0.860 156 V CB 0.894 32.639 31.823 -0.130 0.000 0.990 156 V HN 0.775 nan 8.190 nan 0.000 0.453 157 D N 4.606 124.857 120.400 -0.248 0.000 2.737 157 D HA -0.187 4.453 4.640 -0.000 0.000 0.238 157 D C 0.735 176.992 176.300 -0.072 0.000 1.157 157 D CA 0.774 54.694 54.000 -0.134 0.000 0.694 157 D CB -0.941 39.840 40.800 -0.033 0.000 1.021 157 D HN 0.851 nan 8.370 nan 0.000 0.420 158 N N -2.366 116.287 118.700 -0.077 0.000 2.686 158 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 158 N C -0.005 175.492 175.510 -0.023 0.000 1.082 158 N CA 1.475 54.498 53.050 -0.044 0.000 0.725 158 N CB -0.936 37.526 38.487 -0.041 0.000 1.009 158 N HN 0.620 nan 8.380 nan 0.000 0.545 159 A N 0.116 122.926 122.820 -0.017 0.000 2.342 159 A HA 0.629 4.949 4.320 -0.000 0.000 0.323 159 A C 0.156 177.749 177.584 0.016 0.000 1.125 159 A CA -0.714 51.323 52.037 -0.000 0.000 0.785 159 A CB 1.303 20.304 19.000 0.001 0.000 1.221 159 A HN 0.227 nan 8.150 nan 0.000 0.463 160 L N 1.534 122.771 121.223 0.023 0.000 2.462 160 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 160 L C 0.162 177.065 176.870 0.054 0.000 1.166 160 L CA 0.547 55.411 54.840 0.041 0.000 0.880 160 L CB 0.422 42.499 42.059 0.030 0.000 1.142 160 L HN 0.719 nan 8.230 nan 0.000 0.473 161 Q N 2.603 122.463 119.800 0.099 0.000 2.230 161 Q HA 0.634 4.974 4.340 -0.000 0.000 0.248 161 Q C -1.098 174.959 176.000 0.095 0.000 0.915 161 Q CA -0.075 55.789 55.803 0.101 0.000 0.900 161 Q CB 1.750 30.595 28.738 0.178 0.000 1.229 161 Q HN 0.738 nan 8.270 nan 0.000 0.439 162 S N 0.447 116.184 115.700 0.061 0.000 2.668 162 S HA 0.590 5.060 4.470 -0.000 0.000 0.277 162 S C 0.112 174.735 174.600 0.039 0.000 1.170 162 S CA -0.413 57.820 58.200 0.055 0.000 0.994 162 S CB 1.548 64.773 63.200 0.041 0.000 1.051 162 S HN 0.895 nan 8.310 nan 0.000 0.484 163 G N 2.645 111.472 108.800 0.045 0.000 2.143 163 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 163 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 163 G C 0.067 174.976 174.900 0.015 0.000 0.991 163 G CA 0.276 45.394 45.100 0.030 0.000 0.689 163 G HN 0.884 nan 8.290 nan 0.000 0.522 164 N N -0.465 118.239 118.700 0.007 0.000 2.377 164 N HA 0.308 5.048 4.740 -0.000 0.000 0.259 164 N C 0.065 175.538 175.510 -0.062 0.000 1.332 164 N CA 0.551 53.583 53.050 -0.030 0.000 0.877 164 N CB 0.239 38.698 38.487 -0.046 0.000 1.299 164 N HN 0.866 nan 8.380 nan 0.000 0.501 165 S N -0.713 114.983 115.700 -0.007 0.000 2.570 165 S HA 0.644 5.114 4.470 -0.000 0.000 0.286 165 S C -0.852 173.787 174.600 0.065 0.000 1.099 165 S CA -0.648 57.560 58.200 0.014 0.000 0.913 165 S CB 2.623 65.917 63.200 0.156 0.000 1.085 165 S HN 0.148 nan 8.310 nan 0.000 0.480 166 Q N 0.467 120.315 119.800 0.080 0.000 2.289 166 Q HA 0.428 4.768 4.340 -0.000 0.000 0.270 166 Q C -1.454 174.612 176.000 0.110 0.000 1.038 166 Q CA -0.440 55.410 55.803 0.079 0.000 0.812 166 Q CB 2.715 31.479 28.738 0.043 0.000 1.300 166 Q HN 0.782 nan 8.270 nan 0.000 0.427 167 E N 0.542 120.806 120.200 0.106 0.000 2.235 167 E HA 0.652 5.002 4.350 -0.000 0.000 0.265 167 E C -1.132 175.525 176.600 0.095 0.000 0.940 167 E CA -0.623 55.847 56.400 0.116 0.000 0.819 167 E CB 2.232 32.002 29.700 0.116 0.000 1.206 167 E HN 0.261 nan 8.360 nan 0.000 0.409 168 S N 0.935 116.699 115.700 0.106 0.000 2.575 168 S HA 0.491 4.961 4.470 -0.000 0.000 0.278 168 S C -1.502 173.168 174.600 0.117 0.000 1.139 168 S CA -0.624 57.631 58.200 0.092 0.000 0.954 168 S CB 1.201 64.447 63.200 0.076 0.000 1.054 168 S HN 0.224 nan 8.310 nan 0.000 0.483 169 V N 3.880 123.864 119.914 0.116 0.000 2.680 169 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 169 V C 0.670 176.845 176.094 0.134 0.000 1.052 169 V CA -0.612 61.778 62.300 0.150 0.000 0.908 169 V CB 2.171 34.089 31.823 0.158 0.000 1.001 169 V HN 1.039 nan 8.190 nan 0.000 0.431 170 T N 1.049 115.684 114.554 0.135 0.000 2.816 170 T HA 0.468 4.818 4.350 -0.000 0.000 0.282 170 T C 0.043 174.792 174.700 0.081 0.000 0.993 170 T CA -0.631 61.516 62.100 0.079 0.000 0.994 170 T CB 0.833 69.719 68.868 0.029 0.000 1.025 170 T HN 0.848 nan 8.240 nan 0.000 0.529 171 E N 0.422 120.631 120.200 0.015 0.000 2.392 171 E HA 0.139 4.488 4.350 -0.000 0.000 0.259 171 E C -0.010 176.474 176.600 -0.192 0.000 1.108 171 E CA -0.895 55.499 56.400 -0.011 0.000 0.916 171 E CB 0.452 30.145 29.700 -0.011 0.000 0.989 171 E HN 0.713 nan 8.360 nan 0.000 0.432 172 Q N 1.453 121.061 119.800 -0.319 0.000 2.286 172 Q HA -0.086 4.254 4.340 -0.000 0.000 0.290 172 Q C -0.630 175.178 176.000 -0.320 0.000 1.049 172 Q CA 0.028 55.449 55.803 -0.637 0.000 0.923 172 Q CB 0.475 28.980 28.738 -0.389 0.000 1.183 172 Q HN 0.542 nan 8.270 nan 0.000 0.383 173 D N 1.110 121.324 120.400 -0.310 0.000 2.449 173 D HA -0.090 4.550 4.640 -0.000 0.000 0.236 173 D C 0.771 177.006 176.300 -0.108 0.000 1.149 173 D CA 0.761 54.664 54.000 -0.162 0.000 0.878 173 D CB 0.813 41.534 40.800 -0.132 0.000 1.198 173 D HN 0.577 nan 8.370 nan 0.000 0.446 174 S N 2.061 117.722 115.700 -0.064 0.000 2.603 174 S HA 0.012 4.482 4.470 -0.000 0.000 0.220 174 S C 0.920 175.503 174.600 -0.028 0.000 0.967 174 S CA 0.538 58.718 58.200 -0.033 0.000 0.920 174 S CB 0.067 63.261 63.200 -0.011 0.000 0.773 174 S HN 0.492 nan 8.310 nan 0.000 0.529 175 K N 0.888 121.265 120.400 -0.040 0.000 2.418 175 K HA 0.135 4.455 4.320 -0.000 0.000 0.208 175 K C 0.969 177.543 176.600 -0.042 0.000 1.261 175 K CA 0.747 57.015 56.287 -0.031 0.000 0.874 175 K CB -0.101 32.387 32.500 -0.021 0.000 1.451 175 K HN 0.390 nan 8.250 nan 0.000 0.466 176 D N 0.272 120.642 120.400 -0.050 0.000 2.349 176 D HA 0.055 4.695 4.640 -0.000 0.000 0.214 176 D C -0.208 176.040 176.300 -0.087 0.000 1.063 176 D CA 0.114 54.082 54.000 -0.053 0.000 0.847 176 D CB 0.428 41.211 40.800 -0.028 0.000 0.933 176 D HN -0.019 nan 8.370 nan 0.000 0.513 177 S N -0.885 114.748 115.700 -0.111 0.000 3.521 177 S HA -0.193 4.277 4.470 -0.000 0.000 0.328 177 S C 0.642 175.132 174.600 -0.184 0.000 1.165 177 S CA 1.053 59.160 58.200 -0.155 0.000 0.941 177 S CB -2.614 60.493 63.200 -0.154 0.000 0.951 177 S HN 0.851 nan 8.310 nan 0.000 0.539 178 T N -1.706 112.740 114.554 -0.181 0.000 2.880 178 T HA 0.767 5.117 4.350 -0.000 0.000 0.279 178 T C 0.006 174.388 174.700 -0.530 0.000 0.990 178 T CA -0.574 61.434 62.100 -0.154 0.000 0.938 178 T CB 0.871 69.716 68.868 -0.039 0.000 1.206 178 T HN 0.186 nan 8.240 nan 0.000 0.573 179 Y N -1.079 119.029 120.300 -0.320 0.000 2.753 179 Y HA 0.694 5.244 4.550 -0.000 0.000 0.324 179 Y C 0.268 175.933 175.900 -0.392 0.000 1.147 179 Y CA -0.887 56.945 58.100 -0.447 0.000 1.173 179 Y CB 2.305 40.300 38.460 -0.774 0.000 1.361 179 Y HN 0.798 nan 8.280 nan 0.000 0.545 180 S N 1.069 116.782 115.700 0.023 0.000 2.548 180 S HA 0.537 5.007 4.470 -0.000 0.000 0.278 180 S C -1.997 172.820 174.600 0.363 0.000 1.150 180 S CA -0.692 57.696 58.200 0.314 0.000 0.907 180 S CB 1.576 64.879 63.200 0.171 0.000 1.108 180 S HN 0.583 nan 8.310 nan 0.000 0.459 181 L N 2.583 124.083 121.223 0.462 0.000 2.388 181 L HA 0.877 5.217 4.340 -0.000 0.000 0.264 181 L C -1.043 175.954 176.870 0.210 0.000 0.998 181 L CA -0.327 54.699 54.840 0.310 0.000 0.817 181 L CB 2.024 44.297 42.059 0.357 0.000 1.338 181 L HN 0.782 nan 8.230 nan 0.000 0.414 182 S N 1.632 117.439 115.700 0.178 0.000 2.605 182 S HA 0.524 4.994 4.470 -0.000 0.000 0.308 182 S C -0.687 174.027 174.600 0.190 0.000 1.113 182 S CA -0.603 57.706 58.200 0.181 0.000 1.049 182 S CB 1.595 64.892 63.200 0.161 0.000 1.001 182 S HN 0.588 nan 8.310 nan 0.000 0.480 183 S N 2.546 118.393 115.700 0.246 0.000 2.433 183 S HA 0.595 5.065 4.470 -0.000 0.000 0.310 183 S C -0.541 174.330 174.600 0.451 0.000 1.097 183 S CA -0.382 58.017 58.200 0.332 0.000 1.103 183 S CB 0.458 63.877 63.200 0.365 0.000 0.992 183 S HN 0.765 nan 8.310 nan 0.000 0.469 184 T N 5.914 120.621 114.554 0.255 0.000 2.756 184 T HA 0.361 4.711 4.350 -0.000 0.000 0.290 184 T C -0.588 174.025 174.700 -0.146 0.000 0.985 184 T CA -0.427 61.725 62.100 0.088 0.000 0.955 184 T CB 0.802 69.688 68.868 0.031 0.000 0.930 184 T HN 0.519 nan 8.240 nan 0.000 0.451 185 L N 4.045 124.950 121.223 -0.529 0.000 2.290 185 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 185 L C 0.032 176.646 176.870 -0.427 0.000 1.078 185 L CA 0.456 54.845 54.840 -0.752 0.000 0.815 185 L CB 0.887 42.042 42.059 -1.506 0.000 1.162 185 L HN 0.543 nan 8.230 nan 0.000 0.435 186 T N 7.105 121.490 114.554 -0.281 0.000 2.809 186 T HA 0.706 5.056 4.350 -0.000 0.000 0.284 186 T C -0.791 173.819 174.700 -0.151 0.000 0.992 186 T CA -0.455 61.527 62.100 -0.198 0.000 0.957 186 T CB 0.533 69.321 68.868 -0.133 0.000 0.942 186 T HN 0.628 nan 8.240 nan 0.000 0.439 187 L N 1.177 122.319 121.223 -0.136 0.000 2.479 187 L HA 0.859 5.199 4.340 -0.000 0.000 0.255 187 L C 0.124 176.971 176.870 -0.039 0.000 1.026 187 L CA -1.292 53.510 54.840 -0.064 0.000 0.842 187 L CB 1.787 43.828 42.059 -0.030 0.000 1.444 187 L HN 0.583 nan 8.230 nan 0.000 0.409 188 S N -0.309 115.397 115.700 0.010 0.000 2.576 188 S HA 0.089 4.559 4.470 -0.000 0.000 0.272 188 S C 0.811 175.453 174.600 0.070 0.000 1.352 188 S CA 0.057 58.272 58.200 0.026 0.000 1.021 188 S CB 1.204 64.429 63.200 0.040 0.000 0.887 188 S HN 0.945 nan 8.310 nan 0.000 0.542 189 K N 0.992 121.426 120.400 0.058 0.000 2.147 189 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 189 K C 2.055 178.759 176.600 0.173 0.000 1.049 189 K CA 1.208 57.563 56.287 0.113 0.000 0.936 189 K CB -0.786 31.755 32.500 0.068 0.000 0.722 189 K HN 0.738 nan 8.250 nan 0.000 0.446 190 A N 1.823 124.714 122.820 0.119 0.000 1.828 190 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 190 A C 2.007 179.682 177.584 0.151 0.000 1.203 190 A CA 1.975 54.078 52.037 0.110 0.000 0.614 190 A CB -1.100 17.946 19.000 0.076 0.000 0.844 190 A HN 0.518 nan 8.150 nan 0.000 0.445 191 D N -1.899 118.598 120.400 0.162 0.000 2.190 191 D HA -0.207 4.433 4.640 -0.000 0.000 0.200 191 D C 1.653 178.146 176.300 0.321 0.000 0.992 191 D CA 1.677 55.808 54.000 0.219 0.000 0.854 191 D CB -0.282 40.608 40.800 0.151 0.000 0.936 191 D HN 0.537 nan 8.370 nan 0.000 0.462 192 Y N 1.391 121.782 120.300 0.152 0.000 2.184 192 Y HA -0.034 4.516 4.550 -0.000 0.000 0.290 192 Y C 1.995 178.057 175.900 0.269 0.000 1.129 192 Y CA 1.696 59.912 58.100 0.194 0.000 1.144 192 Y CB -0.155 38.335 38.460 0.050 0.000 0.995 192 Y HN -0.019 nan 8.280 nan 0.000 0.513 193 E N 0.053 120.319 120.200 0.110 0.000 2.427 193 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 193 E C 1.847 178.449 176.600 0.003 0.000 1.028 193 E CA 0.511 56.901 56.400 -0.017 0.000 0.864 193 E CB -0.035 29.703 29.700 0.064 0.000 0.813 193 E HN 0.406 nan 8.360 nan 0.000 0.514 194 K N 0.597 121.036 120.400 0.067 0.000 2.366 194 K HA -0.046 4.274 4.320 -0.000 0.000 0.198 194 K C -0.098 176.403 176.600 -0.165 0.000 1.044 194 K CA 0.673 56.947 56.287 -0.022 0.000 0.973 194 K CB 0.239 32.750 32.500 0.018 0.000 0.767 194 K HN 0.110 nan 8.250 nan 0.000 0.475 195 H N -1.445 117.598 119.070 -0.045 0.000 2.771 195 H HA 0.243 4.799 4.556 -0.000 0.000 0.367 195 H C 0.329 175.518 175.328 -0.231 0.000 1.172 195 H CA -0.886 55.087 56.048 -0.126 0.000 1.186 195 H CB 1.874 31.564 29.762 -0.120 0.000 1.790 195 H HN -0.254 nan 8.280 nan 0.000 0.556 196 K N 0.650 120.928 120.400 -0.203 0.000 2.325 196 K HA 0.199 4.519 4.320 -0.000 0.000 0.203 196 K C -0.229 176.113 176.600 -0.430 0.000 1.128 196 K CA 0.409 56.548 56.287 -0.246 0.000 0.931 196 K CB 0.671 33.091 32.500 -0.134 0.000 1.125 196 K HN 0.335 nan 8.250 nan 0.000 0.487 197 V N 3.446 123.079 119.914 -0.469 0.000 2.427 197 V HA 0.078 4.198 4.120 -0.000 0.000 0.268 197 V C -0.873 174.770 176.094 -0.751 0.000 1.046 197 V CA -0.178 61.844 62.300 -0.463 0.000 0.970 197 V CB 0.004 31.670 31.823 -0.261 0.000 1.001 197 V HN 0.085 nan 8.190 nan 0.000 0.476 198 Y N 3.855 123.888 120.300 -0.445 0.000 2.478 198 Y HA 0.671 5.221 4.550 -0.000 0.000 0.329 198 Y C 0.419 176.154 175.900 -0.274 0.000 0.967 198 Y CA -0.648 57.163 58.100 -0.483 0.000 1.255 198 Y CB 1.561 39.354 38.460 -1.112 0.000 1.103 198 Y HN 0.653 nan 8.280 nan 0.000 0.497 199 A N 2.249 125.118 122.820 0.083 0.000 2.318 199 A HA 0.642 4.962 4.320 -0.000 0.000 0.324 199 A C -1.027 176.541 177.584 -0.026 0.000 1.170 199 A CA -0.658 51.396 52.037 0.029 0.000 0.810 199 A CB 0.749 19.729 19.000 -0.033 0.000 1.198 199 A HN 0.805 nan 8.150 nan 0.000 0.484 200 c N 2.629 121.096 118.600 -0.223 0.000 2.298 200 c HA 0.689 5.259 4.570 -0.000 0.000 0.323 200 c C -0.357 173.512 174.090 -0.369 0.000 1.284 200 c CA -0.372 55.602 56.329 -0.593 0.000 1.577 200 c CB 0.250 42.361 42.510 -0.664 0.000 2.249 200 c HN 0.855 nan 8.230 nan 0.000 0.497 201 E N 5.356 125.338 120.200 -0.363 0.000 2.267 201 E HA 0.378 4.728 4.350 -0.000 0.000 0.248 201 E C -1.115 175.353 176.600 -0.221 0.000 0.899 201 E CA -0.171 56.090 56.400 -0.232 0.000 0.764 201 E CB 1.600 31.205 29.700 -0.158 0.000 1.227 201 E HN 0.634 nan 8.360 nan 0.000 0.421 202 V N 3.333 123.123 119.914 -0.207 0.000 2.649 202 V HA 0.277 4.396 4.120 -0.000 0.000 0.292 202 V C 0.446 176.464 176.094 -0.128 0.000 1.055 202 V CA -0.003 62.183 62.300 -0.190 0.000 1.023 202 V CB 1.536 33.232 31.823 -0.212 0.000 0.992 202 V HN 0.656 nan 8.190 nan 0.000 0.480 203 T N 3.302 117.794 114.554 -0.102 0.000 3.103 203 T HA 0.321 4.671 4.350 -0.000 0.000 0.352 203 T C -0.794 173.912 174.700 0.010 0.000 1.048 203 T CA -0.294 61.777 62.100 -0.048 0.000 1.175 203 T CB -0.095 68.742 68.868 -0.052 0.000 1.029 203 T HN 0.839 nan 8.240 nan 0.000 0.498 204 H N 1.346 120.351 119.070 -0.109 0.000 2.649 204 H HA 0.543 5.099 4.556 -0.000 0.000 0.337 204 H C 0.867 176.174 175.328 -0.036 0.000 1.282 204 H CA -0.485 55.514 56.048 -0.082 0.000 1.333 204 H CB 1.345 31.045 29.762 -0.104 0.000 1.787 204 H HN 0.150 nan 8.280 nan 0.000 0.632 205 Q N 0.479 119.850 119.800 -0.716 0.000 2.408 205 Q HA 0.222 4.562 4.340 -0.000 0.000 0.205 205 Q C 1.675 177.518 176.000 -0.262 0.000 0.919 205 Q CA 0.933 56.487 55.803 -0.416 0.000 0.932 205 Q CB 0.299 28.797 28.738 -0.400 0.000 1.058 205 Q HN 0.813 nan 8.270 nan 0.000 0.517 206 G N -0.804 107.865 108.800 -0.219 0.000 3.042 206 G HA2 0.192 4.152 3.960 -0.000 0.000 0.212 206 G HA3 0.192 4.152 3.960 -0.000 0.000 0.212 206 G C 0.124 175.061 174.900 0.062 0.000 1.166 206 G CA -0.146 44.977 45.100 0.038 0.000 0.767 206 G HN 0.158 nan 8.290 nan 0.000 0.546 207 L N 0.832 122.081 121.223 0.042 0.000 2.334 207 L HA 0.276 4.616 4.340 -0.000 0.000 0.277 207 L C 1.365 178.233 176.870 -0.004 0.000 1.075 207 L CA -0.622 54.233 54.840 0.026 0.000 0.804 207 L CB 1.865 43.937 42.059 0.023 0.000 1.174 207 L HN -0.023 nan 8.230 nan 0.000 0.438 208 S N 0.437 116.134 115.700 -0.005 0.000 2.387 208 S HA -0.028 4.441 4.470 -0.000 0.000 0.226 208 S C 0.507 175.097 174.600 -0.018 0.000 1.026 208 S CA 0.714 58.908 58.200 -0.011 0.000 0.972 208 S CB 0.039 63.233 63.200 -0.009 0.000 0.814 208 S HN 0.812 nan 8.310 nan 0.000 0.477 209 S N 0.219 115.907 115.700 -0.021 0.000 2.541 209 S HA 0.562 5.032 4.470 -0.000 0.000 0.271 209 S C -3.450 171.130 174.600 -0.034 0.000 1.133 209 S CA -1.774 56.410 58.200 -0.027 0.000 0.876 209 S CB 1.113 64.297 63.200 -0.026 0.000 1.105 209 S HN -0.159 nan 8.310 nan 0.000 0.470 210 P HA 0.100 nan 4.420 nan 0.000 0.261 210 P C -0.775 176.486 177.300 -0.064 0.000 1.165 210 P CA 0.020 63.087 63.100 -0.054 0.000 0.759 210 P CB 0.240 31.907 31.700 -0.056 0.000 0.772 211 V N 3.774 123.639 119.914 -0.082 0.000 2.713 211 V HA 0.539 4.659 4.120 -0.000 0.000 0.307 211 V C 0.385 176.409 176.094 -0.117 0.000 1.052 211 V CA -0.077 62.166 62.300 -0.095 0.000 0.967 211 V CB 2.036 33.794 31.823 -0.107 0.000 1.019 211 V HN 0.499 nan 8.190 nan 0.000 0.459 212 T N 3.689 118.176 114.554 -0.113 0.000 3.011 212 T HA 0.447 4.797 4.350 -0.000 0.000 0.303 212 T C -0.833 173.800 174.700 -0.111 0.000 0.997 212 T CA -0.795 61.233 62.100 -0.120 0.000 1.007 212 T CB 1.304 70.114 68.868 -0.096 0.000 1.017 212 T HN 0.433 nan 8.240 nan 0.000 0.443 213 K N 1.955 122.283 120.400 -0.121 0.000 2.259 213 K HA 0.899 5.218 4.320 -0.000 0.000 0.252 213 K C -0.561 176.021 176.600 -0.030 0.000 0.936 213 K CA -0.732 55.503 56.287 -0.087 0.000 0.810 213 K CB 2.217 34.642 32.500 -0.125 0.000 1.143 213 K HN 0.618 nan 8.250 nan 0.000 0.427 214 S N 0.769 116.487 115.700 0.031 0.000 2.688 214 S HA 0.728 5.197 4.470 -0.000 0.000 0.275 214 S C -1.546 173.176 174.600 0.204 0.000 1.175 214 S CA -0.872 57.377 58.200 0.082 0.000 0.818 214 S CB 1.069 64.262 63.200 -0.012 0.000 1.157 214 S HN 0.504 nan 8.310 nan 0.000 0.482 215 F N 0.342 120.379 119.950 0.144 0.000 2.631 215 F HA 0.727 5.253 4.527 -0.000 0.000 0.308 215 F C -1.051 174.844 175.800 0.158 0.000 1.097 215 F CA -1.054 57.034 58.000 0.148 0.000 0.952 215 F CB 1.026 40.135 39.000 0.181 0.000 1.307 215 F HN 0.507 nan 8.300 nan 0.000 0.450 216 N N 1.802 120.686 118.700 0.306 0.000 2.473 216 N HA 0.296 5.036 4.740 -0.000 0.000 0.291 216 N C -0.900 174.835 175.510 0.376 0.000 1.083 216 N CA -0.796 52.362 53.050 0.179 0.000 0.951 216 N CB 1.873 40.425 38.487 0.108 0.000 1.164 216 N HN 0.959 nan 8.380 nan 0.000 0.480 217 R N 0.775 121.442 120.500 0.279 0.000 2.446 217 R HA 0.390 4.730 4.340 -0.000 0.000 0.314 217 R C 0.046 176.464 176.300 0.198 0.000 1.003 217 R CA 0.556 56.843 56.100 0.313 0.000 1.018 217 R CB -0.526 29.852 30.300 0.129 0.000 0.945 217 R HN 0.894 nan 8.270 nan 0.000 0.419 218 G N 2.400 111.323 108.800 0.204 0.000 2.328 218 G HA2 0.001 3.961 3.960 -0.000 0.000 0.295 218 G HA3 0.001 3.961 3.960 -0.000 0.000 0.295 218 G C -0.545 174.417 174.900 0.103 0.000 1.413 218 G CA -0.671 44.505 45.100 0.127 0.000 0.817 218 G HN 0.456 nan 8.290 nan 0.000 0.546 219 E N -1.235 119.009 120.200 0.073 0.000 2.158 219 E HA 0.162 4.512 4.350 -0.000 0.000 0.191 219 E C 0.704 177.334 176.600 0.049 0.000 0.982 219 E CA 0.985 57.417 56.400 0.052 0.000 0.823 219 E CB 0.226 29.951 29.700 0.042 0.000 0.766 219 E HN 0.411 nan 8.360 nan 0.000 0.468 220 C N 0.000 119.335 119.300 0.058 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.052 59.018 0.057 0.000 1.963 220 C CB 0.000 27.766 27.740 0.044 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568