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 1vg0_1_B DATA FIRST_RESID 6 DATA SEQUENCE KVLLKVIILG DSGVGKTSLM NQYVNKKFSN XXXXXIGADF LTKEVMVDDR DATA SEQUENCE LVTMQIWDTA GQERFQSLGV AFYRGADCCV LVFDVTAPNT FKTLDSWRDE DATA SEQUENCE FLIQASPRDP ENFPFVVLGN KIDLENRQVA TKRAQAWCYS KNNIPYFETS DATA SEQUENCE AKEAINVEQA FQTIARNALK QETEVELYNE FPEPIKL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.616 176.600 0.027 0.000 0.988 6 K CA 0.000 56.301 56.287 0.023 0.000 0.838 6 K CB 0.000 32.516 32.500 0.026 0.000 1.064 7 V N 2.594 122.523 119.914 0.024 0.000 2.555 7 V HA 0.566 4.686 4.120 -0.000 0.000 0.286 7 V C 0.610 176.726 176.094 0.038 0.000 1.044 7 V CA -0.664 61.652 62.300 0.026 0.000 1.026 7 V CB 1.166 33.000 31.823 0.018 0.000 0.981 7 V HN 0.778 nan 8.190 nan 0.000 0.480 8 L N 6.246 127.497 121.223 0.045 0.000 2.333 8 L HA 0.623 4.963 4.340 -0.000 0.000 0.280 8 L C -0.963 175.948 176.870 0.068 0.000 1.004 8 L CA -0.533 54.345 54.840 0.064 0.000 0.820 8 L CB 1.450 43.553 42.059 0.073 0.000 1.247 8 L HN 0.562 nan 8.230 nan 0.000 0.416 9 L N 5.275 126.548 121.223 0.083 0.000 2.305 9 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 9 L C -0.377 176.570 176.870 0.128 0.000 1.013 9 L CA -0.561 54.329 54.840 0.084 0.000 0.819 9 L CB 1.616 43.717 42.059 0.069 0.000 1.227 9 L HN 0.531 nan 8.230 nan 0.000 0.417 10 K N 3.367 123.840 120.400 0.122 0.000 2.253 10 K HA 0.546 4.866 4.320 -0.000 0.000 0.277 10 K C -1.257 175.436 176.600 0.155 0.000 1.053 10 K CA -0.439 55.950 56.287 0.171 0.000 0.892 10 K CB 1.207 33.745 32.500 0.064 0.000 1.102 10 K HN 0.384 nan 8.250 nan 0.000 0.469 11 V N 6.878 126.930 119.914 0.231 0.000 2.495 11 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 11 V C -0.054 176.169 176.094 0.214 0.000 1.031 11 V CA -0.883 61.523 62.300 0.176 0.000 0.871 11 V CB 1.300 33.227 31.823 0.173 0.000 0.988 11 V HN 0.742 nan 8.190 nan 0.000 0.432 12 I N 2.387 123.031 120.570 0.123 0.000 2.603 12 I HA 0.698 4.868 4.170 -0.000 0.000 0.300 12 I C -0.858 175.356 176.117 0.160 0.000 1.017 12 I CA -0.816 60.556 61.300 0.120 0.000 1.098 12 I CB 2.155 40.081 38.000 -0.125 0.000 1.279 12 I HN 0.402 nan 8.210 nan 0.000 0.437 13 I N 5.603 126.304 120.570 0.218 0.000 2.354 13 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 13 I C -0.726 175.440 176.117 0.080 0.000 1.007 13 I CA -0.539 60.845 61.300 0.140 0.000 1.167 13 I CB 1.499 39.586 38.000 0.145 0.000 1.320 13 I HN 0.416 nan 8.210 nan 0.000 0.458 14 L N 5.097 126.330 121.223 0.016 0.000 2.358 14 L HA 0.952 5.292 4.340 -0.000 0.000 0.268 14 L C 0.421 177.042 176.870 -0.414 0.000 1.032 14 L CA -0.145 54.568 54.840 -0.212 0.000 0.805 14 L CB 1.702 43.755 42.059 -0.010 0.000 1.253 14 L HN 0.753 nan 8.230 nan 0.000 0.452 15 G N 0.536 108.703 108.800 -1.055 0.000 2.339 15 G HA2 0.081 4.041 3.960 -0.000 0.000 0.381 15 G HA3 0.081 4.041 3.960 -0.000 0.000 0.381 15 G C -1.642 172.909 174.900 -0.582 0.000 1.400 15 G CA -1.015 43.603 45.100 -0.803 0.000 1.002 15 G HN 0.464 nan 8.290 nan 0.000 0.633 16 D N 0.299 120.676 120.400 -0.038 0.000 2.378 16 D HA 0.430 5.069 4.640 -0.000 0.000 0.238 16 D C 1.092 177.405 176.300 0.022 0.000 1.180 16 D CA 0.406 54.494 54.000 0.146 0.000 0.895 16 D CB 0.858 41.794 40.800 0.226 0.000 1.192 16 D HN 0.418 nan 8.370 nan 0.000 0.438 17 S N -0.111 115.603 115.700 0.025 0.000 2.552 17 S HA 0.371 4.841 4.470 -0.000 0.000 0.289 17 S C 1.442 176.042 174.600 -0.000 0.000 1.304 17 S CA 0.404 58.593 58.200 -0.019 0.000 1.063 17 S CB 0.836 64.003 63.200 -0.056 0.000 0.848 17 S HN 0.706 nan 8.310 nan 0.000 0.499 18 G N 0.719 109.517 108.800 -0.003 0.000 2.176 18 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.253 18 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.253 18 G C 0.770 175.688 174.900 0.029 0.000 0.979 18 G CA 0.328 45.436 45.100 0.014 0.000 0.641 18 G HN 1.346 nan 8.290 nan 0.000 0.530 19 V N -2.018 117.913 119.914 0.028 0.000 3.041 19 V HA 0.531 4.651 4.120 -0.000 0.000 0.260 19 V C 1.914 178.020 176.094 0.021 0.000 1.105 19 V CA 1.754 64.074 62.300 0.032 0.000 1.125 19 V CB -0.149 31.700 31.823 0.044 0.000 0.730 19 V HN 2.277 nan 8.190 nan 0.000 0.479 20 G N 0.132 108.950 108.800 0.030 0.000 2.148 20 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.157 20 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.157 20 G C 0.560 175.493 174.900 0.054 0.000 1.012 20 G CA 0.264 45.397 45.100 0.054 0.000 0.677 20 G HN 0.465 nan 8.290 nan 0.000 0.506 21 K N -0.198 120.220 120.400 0.031 0.000 2.032 21 K HA -0.091 4.228 4.320 -0.000 0.000 0.209 21 K C 2.514 179.155 176.600 0.070 0.000 1.048 21 K CA 1.949 58.262 56.287 0.044 0.000 0.927 21 K CB -0.281 32.224 32.500 0.008 0.000 0.712 21 K HN 0.350 nan 8.250 nan 0.000 0.441 22 T N 0.717 115.298 114.554 0.046 0.000 2.821 22 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 22 T C 2.098 176.826 174.700 0.046 0.000 1.046 22 T CA 1.350 63.474 62.100 0.041 0.000 1.139 22 T CB -0.105 68.769 68.868 0.010 0.000 0.871 22 T HN 0.129 nan 8.240 nan 0.000 0.454 23 S N 1.288 117.025 115.700 0.062 0.000 2.383 23 S HA 0.103 4.573 4.470 -0.000 0.000 0.227 23 S C 2.002 176.689 174.600 0.145 0.000 1.026 23 S CA 0.642 58.908 58.200 0.109 0.000 0.981 23 S CB -0.383 62.945 63.200 0.213 0.000 0.818 23 S HN 0.340 nan 8.310 nan 0.000 0.472 24 L N 0.999 122.302 121.223 0.135 0.000 2.056 24 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 24 L C 2.567 179.514 176.870 0.128 0.000 1.078 24 L CA 1.242 56.174 54.840 0.154 0.000 0.749 24 L CB -0.400 41.768 42.059 0.181 0.000 0.901 24 L HN 0.398 nan 8.230 nan 0.000 0.433 25 M N -0.090 119.582 119.600 0.120 0.000 2.086 25 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 25 M C 1.828 178.129 176.300 0.002 0.000 1.067 25 M CA 1.994 57.337 55.300 0.071 0.000 1.116 25 M CB -0.269 32.388 32.600 0.095 0.000 1.348 25 M HN 0.273 nan 8.290 nan 0.000 0.407 26 N N -0.498 118.209 118.700 0.012 0.000 2.188 26 N HA -0.232 4.508 4.740 -0.000 0.000 0.184 26 N C 1.792 177.295 175.510 -0.012 0.000 1.018 26 N CA 1.251 54.290 53.050 -0.018 0.000 0.858 26 N CB -0.107 38.370 38.487 -0.017 0.000 0.989 26 N HN 0.373 nan 8.380 nan 0.000 0.426 27 Q N 0.665 120.489 119.800 0.040 0.000 2.050 27 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 27 Q C 1.787 177.781 176.000 -0.009 0.000 0.980 27 Q CA 1.499 57.331 55.803 0.047 0.000 0.840 27 Q CB -0.557 28.236 28.738 0.091 0.000 0.898 27 Q HN 0.437 nan 8.270 nan 0.000 0.424 28 Y N -0.028 120.128 120.300 -0.241 0.000 2.049 28 Y HA -0.216 4.334 4.550 -0.000 0.000 0.277 28 Y C 2.044 177.774 175.900 -0.284 0.000 1.143 28 Y CA 2.031 59.892 58.100 -0.398 0.000 1.115 28 Y CB -0.774 37.112 38.460 -0.956 0.000 0.975 28 Y HN 0.011 nan 8.280 nan 0.000 0.487 29 V N 1.162 120.829 119.914 -0.412 0.000 2.261 29 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 29 V C 1.705 177.631 176.094 -0.280 0.000 1.047 29 V CA 2.376 64.415 62.300 -0.435 0.000 1.015 29 V CB -0.678 30.985 31.823 -0.267 0.000 0.642 29 V HN 0.481 nan 8.190 nan 0.000 0.446 30 N N -0.670 117.924 118.700 -0.177 0.000 2.280 30 N HA 0.047 4.787 4.740 -0.000 0.000 0.192 30 N C 0.597 176.051 175.510 -0.093 0.000 1.109 30 N CA 0.019 52.993 53.050 -0.126 0.000 0.855 30 N CB 0.175 38.604 38.487 -0.097 0.000 0.974 30 N HN 0.268 nan 8.380 nan 0.000 0.482 31 K N 0.723 121.069 120.400 -0.089 0.000 3.148 31 K HA -0.189 4.131 4.320 -0.000 0.000 0.267 31 K C -0.769 175.824 176.600 -0.012 0.000 0.996 31 K CA 0.671 56.928 56.287 -0.049 0.000 0.737 31 K CB -1.303 31.160 32.500 -0.063 0.000 1.308 31 K HN 0.302 nan 8.250 nan 0.000 0.470 32 K N -0.220 120.188 120.400 0.013 0.000 2.532 32 K HA 0.640 4.960 4.320 -0.000 0.000 0.265 32 K C -1.591 175.087 176.600 0.131 0.000 0.948 32 K CA -0.965 55.351 56.287 0.048 0.000 0.842 32 K CB 1.116 33.616 32.500 0.001 0.000 1.392 32 K HN 0.005 nan 8.250 nan 0.000 0.436 33 F N 1.364 121.296 119.950 -0.029 0.000 2.557 33 F HA 0.450 4.977 4.527 -0.000 0.000 0.316 33 F C -0.728 175.060 175.800 -0.020 0.000 1.141 33 F CA -0.338 57.649 58.000 -0.022 0.000 0.922 33 F CB 1.914 40.904 39.000 -0.017 0.000 1.194 33 F HN 0.410 nan 8.300 nan 0.000 0.443 34 S N 4.201 119.497 115.700 -0.674 0.000 2.713 34 S HA 0.498 4.968 4.470 -0.000 0.000 0.283 34 S C -0.037 174.188 174.600 -0.625 0.000 1.161 34 S CA -0.656 57.253 58.200 -0.485 0.000 0.999 34 S CB 0.757 63.766 63.200 -0.319 0.000 1.039 34 S HN 0.866 nan 8.310 nan 0.000 0.548 42 G N 0.211 108.995 108.800 -0.027 0.000 4.495 42 G HA2 0.632 4.592 3.960 -0.000 0.000 0.223 42 G HA3 0.632 4.592 3.960 -0.000 0.000 0.223 42 G C 0.193 175.074 174.900 -0.030 0.000 0.843 42 G CA 0.554 45.639 45.100 -0.024 0.000 1.235 42 G HN 2.299 nan 8.290 nan 0.000 0.745 43 A N 0.198 123.005 122.820 -0.023 0.000 2.511 43 A HA 0.567 4.887 4.320 -0.000 0.000 0.242 43 A C 0.746 178.338 177.584 0.013 0.000 1.069 43 A CA 1.347 53.373 52.037 -0.019 0.000 0.763 43 A CB 0.812 19.810 19.000 -0.004 0.000 1.001 43 A HN 0.331 nan 8.150 nan 0.000 0.498 44 D N 0.392 120.790 120.400 -0.003 0.000 2.797 44 D HA 0.312 4.952 4.640 -0.000 0.000 0.151 44 D C -0.509 175.848 176.300 0.095 0.000 1.472 44 D CA 1.061 55.104 54.000 0.071 0.000 1.553 44 D CB 0.295 41.100 40.800 0.010 0.000 1.590 44 D HN 0.673 nan 8.370 nan 0.000 0.217 45 F N 0.584 120.367 119.950 -0.278 0.000 2.650 45 F HA 0.631 5.157 4.527 -0.000 0.000 0.310 45 F C -1.958 173.621 175.800 -0.368 0.000 1.112 45 F CA -1.124 56.580 58.000 -0.494 0.000 0.986 45 F CB 0.893 39.095 39.000 -1.330 0.000 1.285 45 F HN -0.041 nan 8.300 nan 0.000 0.440 46 L N 2.451 123.543 121.223 -0.218 0.000 2.319 46 L HA 0.861 5.201 4.340 -0.000 0.000 0.267 46 L C -0.345 176.475 176.870 -0.084 0.000 1.011 46 L CA -1.021 53.684 54.840 -0.226 0.000 0.818 46 L CB 2.763 44.726 42.059 -0.160 0.000 1.316 46 L HN 0.929 nan 8.230 nan 0.000 0.432 47 T N -1.189 113.310 114.554 -0.093 0.000 2.887 47 T HA 0.619 4.969 4.350 -0.000 0.000 0.288 47 T C -0.810 173.853 174.700 -0.061 0.000 1.021 47 T CA -0.909 61.181 62.100 -0.017 0.000 1.000 47 T CB 2.560 71.439 68.868 0.019 0.000 1.034 47 T HN 0.605 nan 8.240 nan 0.000 0.467 48 K N 1.103 121.480 120.400 -0.038 0.000 2.543 48 K HA 0.383 4.703 4.320 -0.000 0.000 0.255 48 K C -1.498 175.079 176.600 -0.040 0.000 0.934 48 K CA -0.535 55.697 56.287 -0.092 0.000 0.810 48 K CB 2.172 34.546 32.500 -0.210 0.000 1.315 48 K HN 0.565 nan 8.250 nan 0.000 0.433 49 E N 2.329 122.499 120.200 -0.049 0.000 2.129 49 E HA 0.212 4.562 4.350 -0.000 0.000 0.283 49 E C -1.002 175.586 176.600 -0.018 0.000 1.080 49 E CA -0.206 56.183 56.400 -0.020 0.000 0.867 49 E CB 1.083 30.769 29.700 -0.024 0.000 1.056 49 E HN 0.308 nan 8.360 nan 0.000 0.404 50 V N 3.753 123.677 119.914 0.018 0.000 3.019 50 V HA 0.453 4.573 4.120 -0.000 0.000 0.317 50 V C -0.068 176.048 176.094 0.037 0.000 1.094 50 V CA -1.032 61.291 62.300 0.039 0.000 1.000 50 V CB 1.935 33.824 31.823 0.110 0.000 1.060 50 V HN 0.602 nan 8.190 nan 0.000 0.443 51 M N 2.589 122.211 119.600 0.038 0.000 2.149 51 M HA 0.478 4.958 4.480 -0.000 0.000 0.342 51 M C -1.048 175.274 176.300 0.037 0.000 1.068 51 M CA -0.376 54.941 55.300 0.029 0.000 0.991 51 M CB 1.331 33.943 32.600 0.020 0.000 1.596 51 M HN 0.364 nan 8.290 nan 0.000 0.439 52 V N 4.180 124.111 119.914 0.029 0.000 2.325 52 V HA 0.232 4.351 4.120 -0.000 0.000 0.280 52 V C -0.547 175.556 176.094 0.016 0.000 1.016 52 V CA -0.675 61.641 62.300 0.025 0.000 0.818 52 V CB 0.974 32.810 31.823 0.022 0.000 1.019 52 V HN 0.892 nan 8.190 nan 0.000 0.434 53 D N 4.065 124.475 120.400 0.016 0.000 2.737 53 D HA -0.176 4.464 4.640 -0.000 0.000 0.238 53 D C 0.570 176.875 176.300 0.010 0.000 1.157 53 D CA 1.357 55.364 54.000 0.012 0.000 0.694 53 D CB -0.744 40.061 40.800 0.009 0.000 1.021 53 D HN 0.927 nan 8.370 nan 0.000 0.420 54 D N -2.176 118.230 120.400 0.011 0.000 3.079 54 D HA -0.263 4.377 4.640 -0.000 0.000 0.214 54 D C 0.471 176.775 176.300 0.007 0.000 1.145 54 D CA 1.243 55.248 54.000 0.008 0.000 0.958 54 D CB -0.789 40.015 40.800 0.006 0.000 1.117 54 D HN 0.585 nan 8.370 nan 0.000 0.416 55 R N 0.556 121.062 120.500 0.009 0.000 2.480 55 R HA 0.479 4.819 4.340 -0.000 0.000 0.306 55 R C -0.711 175.596 176.300 0.012 0.000 0.958 55 R CA -0.814 55.291 56.100 0.009 0.000 0.861 55 R CB 1.164 31.468 30.300 0.006 0.000 1.171 55 R HN -0.010 nan 8.270 nan 0.000 0.445 56 L N 6.350 127.579 121.223 0.011 0.000 2.360 56 L HA 0.362 4.702 4.340 -0.000 0.000 0.276 56 L C -0.856 176.024 176.870 0.017 0.000 1.121 56 L CA 0.085 54.933 54.840 0.013 0.000 0.845 56 L CB 1.320 43.384 42.059 0.008 0.000 1.143 56 L HN 0.468 nan 8.230 nan 0.000 0.452 57 V N 1.097 121.026 119.914 0.024 0.000 3.078 57 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 57 V C -0.230 175.888 176.094 0.039 0.000 1.138 57 V CA -0.549 61.770 62.300 0.032 0.000 1.007 57 V CB 1.860 33.705 31.823 0.036 0.000 1.045 57 V HN 0.699 nan 8.190 nan 0.000 0.432 58 T N 4.727 119.308 114.554 0.046 0.000 2.744 58 T HA 0.532 4.882 4.350 -0.000 0.000 0.291 58 T C -0.325 174.423 174.700 0.080 0.000 0.957 58 T CA 0.001 62.133 62.100 0.054 0.000 1.002 58 T CB 0.768 69.669 68.868 0.055 0.000 0.919 58 T HN 0.878 nan 8.240 nan 0.000 0.468 59 M N 3.872 123.529 119.600 0.094 0.000 2.180 59 M HA 0.364 4.844 4.480 -0.000 0.000 0.350 59 M C -0.487 175.897 176.300 0.141 0.000 1.125 59 M CA -0.504 54.878 55.300 0.137 0.000 1.031 59 M CB 1.035 33.753 32.600 0.197 0.000 1.623 59 M HN 0.492 nan 8.290 nan 0.000 0.451 60 Q N 5.462 125.365 119.800 0.171 0.000 2.357 60 Q HA 0.497 4.837 4.340 -0.000 0.000 0.266 60 Q C -1.659 174.462 176.000 0.200 0.000 1.021 60 Q CA -0.415 55.490 55.803 0.171 0.000 0.784 60 Q CB 1.166 30.038 28.738 0.223 0.000 1.243 60 Q HN 0.787 nan 8.270 nan 0.000 0.465 61 I N 3.836 124.483 120.570 0.127 0.000 2.312 61 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 61 I C -0.905 175.269 176.117 0.095 0.000 1.008 61 I CA -0.601 60.812 61.300 0.187 0.000 1.226 61 I CB 0.633 38.757 38.000 0.207 0.000 1.371 61 I HN 0.502 nan 8.210 nan 0.000 0.468 62 W N 5.597 126.989 121.300 0.154 0.000 2.351 62 W HA 0.315 4.975 4.660 -0.000 0.000 0.311 62 W C 0.392 177.086 176.519 0.293 0.000 1.168 62 W CA -0.258 57.206 57.345 0.198 0.000 1.200 62 W CB 0.627 30.070 29.460 -0.027 0.000 1.221 62 W HN 0.392 nan 8.180 nan 0.000 0.519 63 D N 1.232 121.916 120.400 0.472 0.000 2.229 63 D HA 0.055 4.695 4.640 -0.000 0.000 0.249 63 D C 1.261 177.745 176.300 0.307 0.000 1.027 63 D CA -0.044 54.147 54.000 0.319 0.000 0.923 63 D CB 1.891 42.794 40.800 0.171 0.000 1.174 63 D HN 0.507 nan 8.370 nan 0.000 0.443 64 T N 0.299 114.884 114.554 0.051 0.000 3.072 64 T HA 0.095 4.445 4.350 -0.000 0.000 0.266 64 T C 1.290 175.884 174.700 -0.177 0.000 1.127 64 T CA 0.638 62.557 62.100 -0.302 0.000 1.107 64 T CB -0.196 68.501 68.868 -0.284 0.000 0.910 64 T HN 0.706 nan 8.240 nan 0.000 0.513 65 A N 0.496 123.302 122.820 -0.023 0.000 2.799 65 A HA 0.057 4.376 4.320 -0.000 0.000 0.287 65 A C 1.906 179.480 177.584 -0.017 0.000 1.484 65 A CA 1.248 53.290 52.037 0.008 0.000 0.813 65 A CB -2.319 16.709 19.000 0.048 0.000 1.009 65 A HN 2.146 nan 8.150 nan 0.000 0.545 66 G N -2.335 106.442 108.800 -0.039 0.000 2.189 66 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.267 66 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.267 66 G C 0.693 175.581 174.900 -0.020 0.000 0.975 66 G CA 1.219 46.301 45.100 -0.029 0.000 0.644 66 G HN 1.117 nan 8.290 nan 0.000 0.537 67 Q N 0.076 119.848 119.800 -0.047 0.000 2.439 67 Q HA -0.070 4.270 4.340 -0.000 0.000 0.211 67 Q C 2.384 178.407 176.000 0.040 0.000 0.978 67 Q CA 1.300 57.099 55.803 -0.007 0.000 0.897 67 Q CB -0.085 28.618 28.738 -0.057 0.000 0.956 67 Q HN 0.868 nan 8.270 nan 0.000 0.483 68 E N 1.085 121.290 120.200 0.009 0.000 2.358 68 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 68 E C 1.646 178.301 176.600 0.092 0.000 1.010 68 E CA 0.430 56.908 56.400 0.131 0.000 0.856 68 E CB -0.169 29.548 29.700 0.029 0.000 0.795 68 E HN 0.269 nan 8.360 nan 0.000 0.504 69 R N 0.143 120.616 120.500 -0.046 0.000 2.113 69 R HA -0.144 4.196 4.340 -0.000 0.000 0.244 69 R C 0.594 176.598 176.300 -0.492 0.000 1.142 69 R CA 1.888 57.811 56.100 -0.295 0.000 0.953 69 R CB -0.217 29.850 30.300 -0.389 0.000 0.860 69 R HN 0.197 nan 8.270 nan 0.000 0.438 70 F N 0.736 120.737 119.950 0.085 0.000 2.908 70 F HA 0.286 4.813 4.527 -0.000 0.000 0.328 70 F C -0.245 175.603 175.800 0.081 0.000 1.211 70 F CA -0.541 57.501 58.000 0.071 0.000 1.291 70 F CB 0.580 39.608 39.000 0.047 0.000 0.962 70 F HN 0.031 nan 8.300 nan 0.000 0.505 71 Q N 0.130 120.056 119.800 0.209 0.000 2.439 71 Q HA -0.208 4.132 4.340 -0.000 0.000 0.325 71 Q C 0.193 176.303 176.000 0.182 0.000 1.372 71 Q CA 0.690 56.614 55.803 0.201 0.000 0.909 71 Q CB -1.697 27.090 28.738 0.081 0.000 1.167 71 Q HN 0.334 nan 8.270 nan 0.000 0.418 72 S N 0.419 116.234 115.700 0.192 0.000 2.661 72 S HA 0.295 4.765 4.470 -0.000 0.000 0.245 72 S C -0.012 174.666 174.600 0.131 0.000 1.117 72 S CA -0.428 57.862 58.200 0.150 0.000 1.091 72 S CB 0.425 63.710 63.200 0.142 0.000 0.887 72 S HN 0.293 nan 8.310 nan 0.000 0.491 73 L N 2.385 123.713 121.223 0.176 0.000 2.313 73 L HA 0.463 4.803 4.340 -0.000 0.000 0.282 73 L C 1.107 178.131 176.870 0.256 0.000 1.092 73 L CA -0.397 54.529 54.840 0.142 0.000 0.831 73 L CB 0.750 42.904 42.059 0.159 0.000 1.159 73 L HN 0.353 nan 8.230 nan 0.000 0.442 74 G N 1.561 110.482 108.800 0.201 0.000 2.580 74 G HA2 0.274 4.234 3.960 -0.000 0.000 0.278 74 G HA3 0.274 4.234 3.960 -0.000 0.000 0.278 74 G C 0.880 175.973 174.900 0.322 0.000 1.212 74 G CA -0.426 44.799 45.100 0.208 0.000 0.939 74 G HN 0.458 nan 8.290 nan 0.000 0.513 75 V N 0.912 120.950 119.914 0.206 0.000 2.392 75 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 75 V C 2.978 179.187 176.094 0.192 0.000 1.059 75 V CA 3.012 65.422 62.300 0.183 0.000 1.051 75 V CB -0.804 31.044 31.823 0.041 0.000 0.658 75 V HN 0.862 nan 8.190 nan 0.000 0.455 76 A N -0.709 122.186 122.820 0.125 0.000 2.024 76 A HA -0.246 4.073 4.320 -0.000 0.000 0.220 76 A C 2.080 179.676 177.584 0.020 0.000 1.164 76 A CA 2.106 54.172 52.037 0.048 0.000 0.643 76 A CB -0.923 18.096 19.000 0.032 0.000 0.806 76 A HN 0.751 nan 8.150 nan 0.000 0.451 77 F N -0.637 119.280 119.950 -0.055 0.000 2.216 77 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 77 F C 1.793 177.419 175.800 -0.290 0.000 1.085 77 F CA 1.444 59.318 58.000 -0.210 0.000 1.326 77 F CB -0.274 38.590 39.000 -0.228 0.000 1.027 77 F HN 0.327 nan 8.300 nan 0.000 0.497 78 Y N 0.105 120.319 120.300 -0.144 0.000 2.475 78 Y HA 0.159 4.709 4.550 -0.000 0.000 0.289 78 Y C 1.102 176.822 175.900 -0.300 0.000 1.121 78 Y CA 0.068 58.016 58.100 -0.254 0.000 1.257 78 Y CB -0.524 37.802 38.460 -0.223 0.000 1.026 78 Y HN -0.291 nan 8.280 nan 0.000 0.555 79 R N 0.548 120.977 120.500 -0.119 0.000 2.585 79 R HA 0.107 4.446 4.340 -0.000 0.000 0.275 79 R C 1.361 177.564 176.300 -0.161 0.000 1.018 79 R CA 1.010 57.028 56.100 -0.136 0.000 1.072 79 R CB -0.221 30.008 30.300 -0.118 0.000 0.953 79 R HN 0.543 nan 8.270 nan 0.000 0.419 80 G N 1.159 109.910 108.800 -0.081 0.000 2.175 80 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.265 80 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.265 80 G C 0.354 175.263 174.900 0.015 0.000 0.979 80 G CA 0.295 45.374 45.100 -0.034 0.000 0.663 80 G HN 0.923 nan 8.290 nan 0.000 0.533 81 A N -0.056 122.792 122.820 0.047 0.000 2.540 81 A HA 0.465 4.785 4.320 -0.000 0.000 0.239 81 A C 1.163 178.955 177.584 0.345 0.000 1.061 81 A CA 1.007 53.150 52.037 0.178 0.000 0.758 81 A CB 0.277 19.488 19.000 0.351 0.000 0.991 81 A HN 0.272 nan 8.150 nan 0.000 0.502 82 D N -0.003 120.523 120.400 0.210 0.000 2.355 82 D HA 0.133 4.773 4.640 -0.000 0.000 0.206 82 D C -0.035 176.188 176.300 -0.129 0.000 1.010 82 D CA 0.772 54.828 54.000 0.094 0.000 0.875 82 D CB 0.509 41.322 40.800 0.022 0.000 0.966 82 D HN 0.499 nan 8.370 nan 0.000 0.512 83 C N 0.498 119.777 119.300 -0.035 0.000 2.891 83 C HA 0.497 4.957 4.460 -0.000 0.000 0.342 83 C C -1.191 173.744 174.990 -0.091 0.000 1.126 83 C CA -0.999 57.877 59.018 -0.237 0.000 1.322 83 C CB 0.683 28.297 27.740 -0.210 0.000 1.763 83 C HN 0.320 nan 8.230 nan 0.000 0.491 84 C N 6.481 125.653 119.300 -0.213 0.000 2.281 84 C HA 0.765 5.225 4.460 -0.000 0.000 0.323 84 C C -0.294 174.699 174.990 0.005 0.000 1.270 84 C CA -0.165 58.732 59.018 -0.202 0.000 1.559 84 C CB -0.452 26.840 27.740 -0.745 0.000 2.239 84 C HN 0.773 nan 8.230 nan 0.000 0.488 85 V N 8.036 127.969 119.914 0.033 0.000 2.432 85 V HA 0.386 4.505 4.120 -0.000 0.000 0.275 85 V C 0.084 176.245 176.094 0.113 0.000 1.043 85 V CA -0.175 62.149 62.300 0.039 0.000 0.925 85 V CB 1.231 33.011 31.823 -0.070 0.000 0.985 85 V HN 0.732 nan 8.190 nan 0.000 0.466 86 L N 5.795 127.123 121.223 0.174 0.000 2.296 86 L HA 0.673 5.013 4.340 -0.000 0.000 0.286 86 L C -0.565 176.412 176.870 0.178 0.000 1.023 86 L CA -0.577 54.374 54.840 0.186 0.000 0.812 86 L CB 1.770 43.991 42.059 0.271 0.000 1.223 86 L HN 0.361 nan 8.230 nan 0.000 0.421 87 V N 3.374 123.358 119.914 0.115 0.000 2.769 87 V HA 0.601 4.721 4.120 -0.000 0.000 0.312 87 V C -0.539 175.677 176.094 0.204 0.000 1.061 87 V CA -0.649 61.717 62.300 0.110 0.000 0.931 87 V CB 1.870 33.703 31.823 0.017 0.000 1.010 87 V HN 0.605 nan 8.190 nan 0.000 0.433 88 F N 0.242 120.247 119.950 0.092 0.000 2.626 88 F HA 0.697 5.223 4.527 -0.000 0.000 0.311 88 F C -0.928 174.936 175.800 0.107 0.000 1.088 88 F CA -1.078 56.989 58.000 0.111 0.000 0.949 88 F CB 1.650 40.758 39.000 0.179 0.000 1.322 88 F HN 0.426 nan 8.300 nan 0.000 0.461 89 D N 2.326 122.822 120.400 0.160 0.000 2.347 89 D HA 0.172 4.812 4.640 -0.000 0.000 0.235 89 D C 1.378 177.761 176.300 0.137 0.000 1.149 89 D CA -0.107 53.917 54.000 0.041 0.000 0.850 89 D CB 1.890 42.747 40.800 0.094 0.000 1.061 89 D HN 0.685 nan 8.370 nan 0.000 0.487 90 V N 2.332 122.225 119.914 -0.036 0.000 2.660 90 V HA -0.195 3.925 4.120 -0.000 0.000 0.257 90 V C 1.618 177.794 176.094 0.136 0.000 1.088 90 V CA 2.233 64.619 62.300 0.142 0.000 1.106 90 V CB -1.453 30.399 31.823 0.048 0.000 0.686 90 V HN 0.666 nan 8.190 nan 0.000 0.481 91 T N -2.480 112.128 114.554 0.090 0.000 3.144 91 T HA 0.619 4.969 4.350 -0.000 0.000 0.249 91 T C 0.597 175.348 174.700 0.086 0.000 1.089 91 T CA 0.433 62.575 62.100 0.071 0.000 0.989 91 T CB 0.025 68.920 68.868 0.045 0.000 0.992 91 T HN 1.155 nan 8.240 nan 0.000 0.540 92 A N 2.005 124.905 122.820 0.133 0.000 2.815 92 A HA 0.681 5.001 4.320 -0.000 0.000 0.318 92 A C -2.101 175.586 177.584 0.171 0.000 1.186 92 A CA -1.474 50.642 52.037 0.131 0.000 0.754 92 A CB 1.261 20.335 19.000 0.123 0.000 1.151 92 A HN 0.067 nan 8.150 nan 0.000 0.452 93 P HA -0.202 nan 4.420 nan 0.000 0.218 93 P C 1.462 178.842 177.300 0.133 0.000 1.146 93 P CA 1.533 64.704 63.100 0.118 0.000 0.813 93 P CB 0.281 32.019 31.700 0.063 0.000 0.778 94 N N -0.731 118.031 118.700 0.103 0.000 2.120 94 N HA -0.142 4.597 4.740 -0.000 0.000 0.188 94 N C 1.580 177.143 175.510 0.088 0.000 1.024 94 N CA 2.223 55.318 53.050 0.076 0.000 0.852 94 N CB -0.931 37.595 38.487 0.066 0.000 1.003 94 N HN 0.128 nan 8.380 nan 0.000 0.424 95 T N -2.962 111.680 114.554 0.148 0.000 2.951 95 T HA -0.101 4.248 4.350 -0.000 0.000 0.268 95 T C 1.830 176.629 174.700 0.166 0.000 1.073 95 T CA 0.679 62.890 62.100 0.185 0.000 1.134 95 T CB -0.771 68.237 68.868 0.232 0.000 0.884 95 T HN 0.293 nan 8.240 nan 0.000 0.479 96 F N 2.085 122.003 119.950 -0.054 0.000 2.206 96 F HA 0.183 4.710 4.527 -0.000 0.000 0.298 96 F C 2.106 177.649 175.800 -0.428 0.000 1.090 96 F CA 0.699 58.436 58.000 -0.439 0.000 1.323 96 F CB -0.065 38.513 39.000 -0.703 0.000 1.028 96 F HN -0.091 nan 8.300 nan 0.000 0.492 97 K N 0.283 120.493 120.400 -0.315 0.000 2.211 97 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 97 K C 1.944 178.331 176.600 -0.355 0.000 1.050 97 K CA 1.577 57.633 56.287 -0.385 0.000 0.945 97 K CB -1.249 31.172 32.500 -0.131 0.000 0.732 97 K HN 0.483 nan 8.250 nan 0.000 0.451 98 T N -1.195 113.231 114.554 -0.214 0.000 3.148 98 T HA 0.029 4.379 4.350 -0.000 0.000 0.253 98 T C 1.743 176.389 174.700 -0.091 0.000 1.134 98 T CA -0.076 61.952 62.100 -0.119 0.000 1.051 98 T CB -0.038 68.850 68.868 0.034 0.000 0.959 98 T HN -0.157 nan 8.240 nan 0.000 0.525 99 L N 2.369 123.412 121.223 -0.301 0.000 2.051 99 L HA -0.086 4.253 4.340 -0.000 0.000 0.214 99 L C 2.220 179.017 176.870 -0.121 0.000 1.076 99 L CA 1.637 56.281 54.840 -0.327 0.000 0.758 99 L CB -1.183 40.220 42.059 -1.094 0.000 0.890 99 L HN 0.294 nan 8.230 nan 0.000 0.433 100 D N -1.806 118.504 120.400 -0.150 0.000 2.144 100 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 100 D C 2.235 178.555 176.300 0.033 0.000 0.978 100 D CA 1.188 55.257 54.000 0.114 0.000 0.833 100 D CB 0.217 41.085 40.800 0.115 0.000 0.961 100 D HN 0.212 nan 8.370 nan 0.000 0.470 101 S N -0.967 114.691 115.700 -0.070 0.000 2.383 101 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 101 S C 1.620 176.135 174.600 -0.142 0.000 1.026 101 S CA 0.711 58.813 58.200 -0.164 0.000 0.981 101 S CB -0.388 62.617 63.200 -0.325 0.000 0.818 101 S HN 0.470 nan 8.310 nan 0.000 0.472 102 W N 1.715 123.048 121.300 0.054 0.000 2.418 102 W HA 0.069 4.729 4.660 -0.000 0.000 0.292 102 W C 2.670 179.301 176.519 0.188 0.000 1.213 102 W CA 0.453 57.881 57.345 0.138 0.000 1.283 102 W CB -0.097 29.447 29.460 0.141 0.000 1.119 102 W HN 0.180 nan 8.180 nan 0.000 0.542 103 R N 0.735 121.412 120.500 0.295 0.000 2.066 103 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 103 R C 1.570 177.978 176.300 0.180 0.000 1.131 103 R CA 2.133 58.284 56.100 0.085 0.000 0.955 103 R CB -0.513 29.644 30.300 -0.237 0.000 0.851 103 R HN 0.004 nan 8.270 nan 0.000 0.432 104 D N 0.280 120.744 120.400 0.106 0.000 2.144 104 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 104 D C 1.742 178.087 176.300 0.075 0.000 0.984 104 D CA 1.284 55.327 54.000 0.072 0.000 0.834 104 D CB -0.151 40.654 40.800 0.009 0.000 0.955 104 D HN 0.317 nan 8.370 nan 0.000 0.465 105 E N -0.107 120.151 120.200 0.097 0.000 2.106 105 E HA -0.135 4.214 4.350 -0.000 0.000 0.192 105 E C 1.836 178.433 176.600 -0.006 0.000 0.984 105 E CA 0.542 56.964 56.400 0.035 0.000 0.806 105 E CB -0.484 29.261 29.700 0.076 0.000 0.750 105 E HN 0.285 nan 8.360 nan 0.000 0.458 106 F N 0.549 120.586 119.950 0.145 0.000 2.102 106 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 106 F C 1.772 177.548 175.800 -0.039 0.000 1.105 106 F CA 1.435 59.519 58.000 0.140 0.000 1.239 106 F CB -0.153 39.134 39.000 0.478 0.000 0.991 106 F HN 0.037 nan 8.300 nan 0.000 0.474 107 L N -0.021 121.301 121.223 0.164 0.000 2.046 107 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 107 L C 2.458 179.224 176.870 -0.172 0.000 1.077 107 L CA 1.431 56.277 54.840 0.009 0.000 0.747 107 L CB -0.695 41.453 42.059 0.147 0.000 0.896 107 L HN 0.215 nan 8.230 nan 0.000 0.432 108 I N -0.922 119.551 120.570 -0.162 0.000 2.202 108 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 108 I C 2.707 178.649 176.117 -0.291 0.000 1.091 108 I CA 1.046 62.235 61.300 -0.185 0.000 1.368 108 I CB -0.324 37.588 38.000 -0.146 0.000 1.058 108 I HN 0.344 nan 8.210 nan 0.000 0.410 109 Q N 0.612 120.125 119.800 -0.478 0.000 2.083 109 Q HA -0.072 4.267 4.340 -0.000 0.000 0.198 109 Q C 2.354 178.052 176.000 -0.503 0.000 0.969 109 Q CA 1.784 57.233 55.803 -0.589 0.000 0.838 109 Q CB -0.288 27.723 28.738 -1.212 0.000 0.900 109 Q HN 0.548 nan 8.270 nan 0.000 0.436 110 A N 0.272 122.675 122.820 -0.694 0.000 2.081 110 A HA 0.056 4.375 4.320 -0.000 0.000 0.214 110 A C 0.982 178.329 177.584 -0.395 0.000 1.158 110 A CA 0.379 52.058 52.037 -0.596 0.000 0.724 110 A CB 0.086 18.405 19.000 -1.134 0.000 0.826 110 A HN 0.191 nan 8.150 nan 0.000 0.463 111 S N 0.805 116.291 115.700 -0.356 0.000 3.336 111 S HA -0.090 4.380 4.470 -0.000 0.000 0.362 111 S C -2.066 172.449 174.600 -0.142 0.000 0.941 111 S CA 0.636 58.717 58.200 -0.198 0.000 1.297 111 S CB -1.170 61.948 63.200 -0.138 0.000 0.915 111 S HN 0.710 nan 8.310 nan 0.000 0.527 112 P HA 0.325 nan 4.420 nan 0.000 0.276 112 P C -0.082 177.250 177.300 0.053 0.000 1.244 112 P CA -0.607 62.474 63.100 -0.032 0.000 0.801 112 P CB 0.644 32.308 31.700 -0.061 0.000 1.006 113 R N 1.023 121.589 120.500 0.110 0.000 2.543 113 R HA 0.102 4.442 4.340 -0.000 0.000 0.277 113 R C 0.212 176.601 176.300 0.148 0.000 1.074 113 R CA -0.035 56.132 56.100 0.112 0.000 1.076 113 R CB -0.862 29.523 30.300 0.141 0.000 0.993 113 R HN 0.654 nan 8.270 nan 0.000 0.459 114 D N 1.488 121.957 120.400 0.114 0.000 2.812 114 D HA -0.106 4.534 4.640 -0.000 0.000 0.237 114 D C -1.701 174.693 176.300 0.157 0.000 1.162 114 D CA 0.075 54.147 54.000 0.121 0.000 0.740 114 D CB -0.173 40.706 40.800 0.131 0.000 1.000 114 D HN 0.318 nan 8.370 nan 0.000 0.416 115 P HA -0.199 nan 4.420 nan 0.000 0.214 115 P C 1.275 178.713 177.300 0.230 0.000 1.172 115 P CA 1.342 64.549 63.100 0.178 0.000 0.925 115 P CB 0.129 31.898 31.700 0.116 0.000 0.793 116 E N -1.137 119.158 120.200 0.158 0.000 2.339 116 E HA -0.153 4.197 4.350 -0.000 0.000 0.201 116 E C 0.858 177.545 176.600 0.145 0.000 1.015 116 E CA 0.940 57.424 56.400 0.139 0.000 0.841 116 E CB -0.867 28.877 29.700 0.074 0.000 0.754 116 E HN 0.263 nan 8.360 nan 0.000 0.508 117 N N -0.696 118.096 118.700 0.152 0.000 2.234 117 N HA 0.013 4.753 4.740 -0.000 0.000 0.227 117 N C -0.506 175.067 175.510 0.106 0.000 1.151 117 N CA -0.192 52.922 53.050 0.107 0.000 0.865 117 N CB 0.168 38.695 38.487 0.067 0.000 1.066 117 N HN 0.064 nan 8.380 nan 0.000 0.515 118 F N 3.201 123.170 119.950 0.032 0.000 2.471 118 F HA 0.244 4.771 4.527 -0.000 0.000 0.353 118 F C -1.887 173.795 175.800 -0.196 0.000 1.113 118 F CA -1.842 56.107 58.000 -0.085 0.000 1.262 118 F CB 0.699 39.633 39.000 -0.110 0.000 1.146 118 F HN -0.070 nan 8.300 nan 0.000 0.578 119 P HA 0.155 nan 4.420 nan 0.000 0.274 119 P C -1.273 175.677 177.300 -0.584 0.000 1.291 119 P CA 0.394 63.116 63.100 -0.630 0.000 0.815 119 P CB -0.099 31.221 31.700 -0.634 0.000 0.897 120 F N 2.100 122.015 119.950 -0.057 0.000 2.492 120 F HA 0.535 5.062 4.527 -0.000 0.000 0.327 120 F C 0.239 176.057 175.800 0.029 0.000 1.079 120 F CA -0.836 57.173 58.000 0.015 0.000 0.967 120 F CB 1.822 40.880 39.000 0.097 0.000 1.169 120 F HN -0.034 nan 8.300 nan 0.000 0.472 121 V N 3.491 123.547 119.914 0.236 0.000 2.577 121 V HA 0.418 4.538 4.120 -0.000 0.000 0.303 121 V C -0.837 175.402 176.094 0.241 0.000 1.042 121 V CA -0.855 61.561 62.300 0.193 0.000 0.872 121 V CB 1.951 33.798 31.823 0.039 0.000 0.998 121 V HN 0.466 nan 8.190 nan 0.000 0.423 122 V N 6.266 126.383 119.914 0.338 0.000 2.394 122 V HA 0.507 4.627 4.120 -0.000 0.000 0.282 122 V C -0.262 176.002 176.094 0.284 0.000 1.031 122 V CA -0.438 62.109 62.300 0.412 0.000 0.881 122 V CB 1.585 33.808 31.823 0.667 0.000 0.982 122 V HN 0.633 nan 8.190 nan 0.000 0.451 123 L N 4.580 125.911 121.223 0.180 0.000 2.319 123 L HA 0.615 4.955 4.340 -0.000 0.000 0.281 123 L C 0.708 177.434 176.870 -0.241 0.000 1.005 123 L CA -0.457 54.358 54.840 -0.042 0.000 0.828 123 L CB 1.664 43.673 42.059 -0.083 0.000 1.227 123 L HN 0.748 nan 8.230 nan 0.000 0.415 124 G N 1.709 110.250 108.800 -0.433 0.000 2.457 124 G HA2 0.224 4.184 3.960 -0.000 0.000 0.316 124 G HA3 0.224 4.184 3.960 -0.000 0.000 0.316 124 G C -0.434 174.163 174.900 -0.505 0.000 1.030 124 G CA -0.222 44.335 45.100 -0.905 0.000 1.073 124 G HN 0.568 nan 8.290 nan 0.000 0.430 125 N N 1.228 119.637 118.700 -0.486 0.000 2.482 125 N HA 0.359 5.099 4.740 -0.000 0.000 0.279 125 N C 0.602 176.013 175.510 -0.165 0.000 1.182 125 N CA -0.608 52.301 53.050 -0.235 0.000 0.969 125 N CB 0.679 39.074 38.487 -0.154 0.000 1.201 125 N HN 0.466 nan 8.380 nan 0.000 0.523 126 K N 0.398 120.737 120.400 -0.101 0.000 3.338 126 K HA -0.122 4.198 4.320 -0.000 0.000 0.292 126 K C 0.842 177.406 176.600 -0.060 0.000 1.268 126 K CA 0.796 57.042 56.287 -0.069 0.000 0.853 126 K CB -2.008 30.470 32.500 -0.038 0.000 1.342 126 K HN 0.657 nan 8.250 nan 0.000 0.501 127 I N -1.306 119.224 120.570 -0.066 0.000 2.700 127 I HA -0.198 3.972 4.170 -0.000 0.000 0.261 127 I C 1.805 177.899 176.117 -0.038 0.000 1.219 127 I CA 1.681 62.956 61.300 -0.041 0.000 1.463 127 I CB -0.403 37.576 38.000 -0.035 0.000 1.092 127 I HN 0.188 nan 8.210 nan 0.000 0.452 128 D N 1.254 121.620 120.400 -0.057 0.000 2.350 128 D HA -0.096 4.544 4.640 -0.000 0.000 0.216 128 D C 0.879 177.155 176.300 -0.039 0.000 0.968 128 D CA 0.372 54.337 54.000 -0.058 0.000 0.894 128 D CB 0.010 40.752 40.800 -0.096 0.000 0.909 128 D HN 0.281 nan 8.370 nan 0.000 0.520 129 L N 1.691 122.897 121.223 -0.028 0.000 2.349 129 L HA 0.113 4.453 4.340 -0.000 0.000 0.275 129 L C 0.952 177.819 176.870 -0.005 0.000 1.115 129 L CA -0.011 54.822 54.840 -0.012 0.000 0.820 129 L CB 1.320 43.378 42.059 -0.002 0.000 1.135 129 L HN -0.158 nan 8.230 nan 0.000 0.445 130 E N 1.010 121.209 120.200 -0.001 0.000 2.502 130 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 130 E C 0.083 176.687 176.600 0.006 0.000 1.062 130 E CA 0.308 56.709 56.400 0.001 0.000 0.867 130 E CB -0.263 29.438 29.700 0.001 0.000 0.888 130 E HN 0.535 nan 8.360 nan 0.000 0.510 131 N N 1.179 119.885 118.700 0.009 0.000 2.599 131 N HA 0.023 4.763 4.740 -0.000 0.000 0.309 131 N C -0.522 174.999 175.510 0.018 0.000 1.743 131 N CA -0.449 52.608 53.050 0.013 0.000 0.918 131 N CB 0.108 38.604 38.487 0.015 0.000 1.339 131 N HN 0.071 nan 8.380 nan 0.000 0.493 132 R N -0.164 120.347 120.500 0.018 0.000 2.756 132 R HA 0.071 4.411 4.340 -0.000 0.000 0.264 132 R C -0.103 176.211 176.300 0.023 0.000 1.026 132 R CA 0.250 56.366 56.100 0.027 0.000 1.121 132 R CB 0.446 30.763 30.300 0.029 0.000 0.999 132 R HN 0.247 nan 8.270 nan 0.000 0.449 133 Q N 0.645 120.463 119.800 0.030 0.000 2.113 133 Q HA 0.196 4.536 4.340 -0.000 0.000 0.225 133 Q C -0.876 175.112 176.000 -0.020 0.000 0.786 133 Q CA -0.194 55.616 55.803 0.011 0.000 0.989 133 Q CB 1.811 30.562 28.738 0.021 0.000 1.174 133 Q HN 0.431 nan 8.270 nan 0.000 0.470 134 V N 1.519 121.424 119.914 -0.015 0.000 2.357 134 V HA 0.614 4.734 4.120 -0.000 0.000 0.284 134 V C -0.099 175.941 176.094 -0.090 0.000 1.018 134 V CA -0.895 61.326 62.300 -0.131 0.000 0.841 134 V CB 1.234 32.951 31.823 -0.176 0.000 0.991 134 V HN 0.213 nan 8.190 nan 0.000 0.437 135 A N 3.593 126.329 122.820 -0.140 0.000 2.401 135 A HA 0.428 4.748 4.320 -0.000 0.000 0.259 135 A C 1.456 178.984 177.584 -0.092 0.000 1.103 135 A CA 0.133 52.119 52.037 -0.085 0.000 0.789 135 A CB 0.290 19.242 19.000 -0.080 0.000 1.035 135 A HN 0.878 nan 8.150 nan 0.000 0.491 136 T N 1.977 116.525 114.554 -0.009 0.000 2.665 136 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 136 T C 1.848 176.498 174.700 -0.085 0.000 1.035 136 T CA 1.909 64.026 62.100 0.028 0.000 1.151 136 T CB -0.151 68.772 68.868 0.091 0.000 0.862 136 T HN 0.681 nan 8.240 nan 0.000 0.438 137 K N 0.747 121.105 120.400 -0.071 0.000 2.057 137 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 137 K C 2.471 179.005 176.600 -0.110 0.000 1.049 137 K CA 0.911 57.149 56.287 -0.081 0.000 0.931 137 K CB -0.300 32.166 32.500 -0.057 0.000 0.714 137 K HN 0.286 nan 8.250 nan 0.000 0.440 138 R N 0.731 121.150 120.500 -0.135 0.000 2.096 138 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 138 R C 2.159 178.367 176.300 -0.153 0.000 1.127 138 R CA 1.348 57.364 56.100 -0.141 0.000 0.968 138 R CB -0.089 30.083 30.300 -0.213 0.000 0.861 138 R HN 0.176 nan 8.270 nan 0.000 0.440 139 A N 0.653 123.274 122.820 -0.333 0.000 1.872 139 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 139 A C 2.012 179.425 177.584 -0.285 0.000 1.187 139 A CA 1.037 52.869 52.037 -0.341 0.000 0.614 139 A CB -0.385 18.251 19.000 -0.607 0.000 0.826 139 A HN 0.440 nan 8.150 nan 0.000 0.442 140 Q N -0.346 119.191 119.800 -0.439 0.000 2.135 140 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 140 Q C 2.350 178.341 176.000 -0.014 0.000 0.981 140 Q CA 1.401 57.068 55.803 -0.227 0.000 0.856 140 Q CB -0.422 28.238 28.738 -0.131 0.000 0.902 140 Q HN 0.691 nan 8.270 nan 0.000 0.425 141 A N 0.357 123.180 122.820 0.004 0.000 1.873 141 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 141 A C 1.732 179.412 177.584 0.161 0.000 1.186 141 A CA 1.197 53.276 52.037 0.071 0.000 0.616 141 A CB -1.098 17.931 19.000 0.048 0.000 0.823 141 A HN 0.636 nan 8.150 nan 0.000 0.442 142 W N 0.343 121.677 121.300 0.057 0.000 2.338 142 W HA -0.249 4.411 4.660 -0.000 0.000 0.304 142 W C 2.220 178.770 176.519 0.051 0.000 1.212 142 W CA 1.966 59.351 57.345 0.068 0.000 1.264 142 W CB -0.608 28.922 29.460 0.117 0.000 1.142 142 W HN 0.361 nan 8.180 nan 0.000 0.512 143 C N -0.806 118.600 119.300 0.177 0.000 2.419 143 C HA -0.184 4.275 4.460 -0.000 0.000 0.281 143 C C 2.425 177.361 174.990 -0.090 0.000 1.336 143 C CA 1.130 60.160 59.018 0.021 0.000 1.770 143 C CB -1.878 26.016 27.740 0.258 0.000 1.929 143 C HN 0.512 nan 8.230 nan 0.000 0.509 144 Y N 2.284 122.509 120.300 -0.125 0.000 2.337 144 Y HA -0.106 4.444 4.550 -0.000 0.000 0.293 144 Y C 2.574 178.372 175.900 -0.170 0.000 1.123 144 Y CA 1.725 59.758 58.100 -0.111 0.000 1.201 144 Y CB -0.251 38.169 38.460 -0.067 0.000 1.011 144 Y HN 0.366 nan 8.280 nan 0.000 0.545 145 S N -0.886 114.705 115.700 -0.181 0.000 2.603 145 S HA 0.002 4.472 4.470 -0.000 0.000 0.229 145 S C 0.693 175.051 174.600 -0.402 0.000 0.972 145 S CA 0.261 58.301 58.200 -0.266 0.000 0.935 145 S CB -0.219 62.845 63.200 -0.227 0.000 0.769 145 S HN 0.172 nan 8.310 nan 0.000 0.536 146 K N 1.848 121.953 120.400 -0.490 0.000 3.174 146 K HA 0.308 4.627 4.320 -0.000 0.000 0.207 146 K C -0.598 175.839 176.600 -0.272 0.000 1.190 146 K CA -0.279 55.744 56.287 -0.440 0.000 1.054 146 K CB -0.404 31.685 32.500 -0.686 0.000 1.154 146 K HN 0.354 nan 8.250 nan 0.000 0.495 147 N N 1.699 120.238 118.700 -0.267 0.000 2.780 147 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 147 N C -0.671 174.724 175.510 -0.191 0.000 1.102 147 N CA 0.563 53.495 53.050 -0.198 0.000 0.697 147 N CB -1.403 37.037 38.487 -0.078 0.000 1.028 147 N HN 0.494 nan 8.380 nan 0.000 0.554 148 N N -0.345 118.171 118.700 -0.306 0.000 2.642 148 N HA -0.208 4.532 4.740 -0.000 0.000 0.269 148 N C -0.755 174.734 175.510 -0.035 0.000 1.073 148 N CA 0.856 53.794 53.050 -0.186 0.000 0.748 148 N CB -0.805 37.588 38.487 -0.157 0.000 0.894 148 N HN 0.615 nan 8.380 nan 0.000 0.548 149 I N 1.866 122.431 120.570 -0.008 0.000 2.496 149 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 149 I C -1.596 174.606 176.117 0.142 0.000 1.080 149 I CA -1.607 59.746 61.300 0.089 0.000 1.404 149 I CB 0.671 38.741 38.000 0.116 0.000 1.403 149 I HN 0.146 nan 8.210 nan 0.000 0.539 150 P HA 0.005 nan 4.420 nan 0.000 0.268 150 P C -1.391 176.020 177.300 0.184 0.000 1.204 150 P CA 0.201 63.373 63.100 0.119 0.000 0.768 150 P CB 0.276 32.092 31.700 0.193 0.000 0.842 151 Y N 3.847 124.061 120.300 -0.143 0.000 2.409 151 Y HA 0.655 5.205 4.550 -0.000 0.000 0.343 151 Y C -1.416 174.264 175.900 -0.367 0.000 0.973 151 Y CA -0.882 57.191 58.100 -0.045 0.000 1.064 151 Y CB 0.952 39.446 38.460 0.055 0.000 1.207 151 Y HN 0.228 nan 8.280 nan 0.000 0.452 152 F N 3.045 122.586 119.950 -0.682 0.000 2.588 152 F HA 0.444 4.970 4.527 -0.000 0.000 0.310 152 F C -0.573 174.793 175.800 -0.724 0.000 1.082 152 F CA -1.001 56.679 58.000 -0.533 0.000 0.929 152 F CB 2.108 40.946 39.000 -0.270 0.000 1.254 152 F HN 0.372 nan 8.300 nan 0.000 0.455 153 E N 1.463 121.508 120.200 -0.258 0.000 2.166 153 E HA 0.533 4.882 4.350 -0.000 0.000 0.275 153 E C -0.717 175.832 176.600 -0.084 0.000 0.941 153 E CA -0.577 55.707 56.400 -0.194 0.000 0.784 153 E CB 2.159 31.823 29.700 -0.059 0.000 1.115 153 E HN 0.690 nan 8.360 nan 0.000 0.399 154 T N -1.011 113.478 114.554 -0.108 0.000 2.887 154 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 154 T C -0.382 174.271 174.700 -0.078 0.000 1.087 154 T CA -0.957 61.102 62.100 -0.069 0.000 1.009 154 T CB 1.845 70.678 68.868 -0.058 0.000 1.203 154 T HN 0.210 nan 8.240 nan 0.000 0.518 155 S N -0.549 115.110 115.700 -0.069 0.000 2.721 155 S HA 0.579 5.049 4.470 -0.000 0.000 0.264 155 S C 1.019 175.546 174.600 -0.122 0.000 1.161 155 S CA -0.141 57.995 58.200 -0.105 0.000 1.113 155 S CB 0.431 63.559 63.200 -0.120 0.000 1.079 155 S HN 1.115 nan 8.310 nan 0.000 0.479 156 A N 4.910 127.667 122.820 -0.104 0.000 1.933 156 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 156 A C 2.009 179.396 177.584 -0.328 0.000 1.175 156 A CA 1.656 53.661 52.037 -0.053 0.000 0.628 156 A CB -0.431 18.649 19.000 0.133 0.000 0.814 156 A HN 0.794 nan 8.150 nan 0.000 0.444 157 K N -0.204 119.709 120.400 -0.812 0.000 1.985 157 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 157 K C 1.015 177.230 176.600 -0.642 0.000 1.047 157 K CA 1.552 56.916 56.287 -1.538 0.000 0.932 157 K CB -0.110 31.625 32.500 -1.276 0.000 0.716 157 K HN 0.376 nan 8.250 nan 0.000 0.439 158 E N 0.076 120.058 120.200 -0.363 0.000 2.437 158 E HA 0.078 4.428 4.350 -0.000 0.000 0.189 158 E C -0.162 176.363 176.600 -0.125 0.000 1.054 158 E CA 0.489 56.773 56.400 -0.194 0.000 0.874 158 E CB 0.515 30.133 29.700 -0.138 0.000 1.011 158 E HN 0.434 nan 8.360 nan 0.000 0.474 159 A N 1.432 124.176 122.820 -0.127 0.000 2.362 159 A HA -0.218 4.102 4.320 -0.000 0.000 0.290 159 A C 0.113 177.675 177.584 -0.038 0.000 1.441 159 A CA 0.614 52.617 52.037 -0.058 0.000 0.743 159 A CB -2.343 16.637 19.000 -0.033 0.000 1.125 159 A HN 0.338 nan 8.150 nan 0.000 0.378 160 I N 0.631 121.176 120.570 -0.042 0.000 2.389 160 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 160 I C 0.996 177.109 176.117 -0.007 0.000 0.999 160 I CA -0.669 60.617 61.300 -0.023 0.000 1.129 160 I CB 1.333 39.313 38.000 -0.034 0.000 1.288 160 I HN 0.493 nan 8.210 nan 0.000 0.444 161 N N 3.045 121.751 118.700 0.011 0.000 2.863 161 N HA -0.162 4.577 4.740 -0.000 0.000 0.245 161 N C 1.020 176.524 175.510 -0.009 0.000 1.001 161 N CA 0.941 54.003 53.050 0.020 0.000 0.901 161 N CB -0.688 37.827 38.487 0.047 0.000 1.124 161 N HN 0.421 nan 8.380 nan 0.000 0.582 162 V N 0.825 120.753 119.914 0.023 0.000 2.244 162 V HA -0.129 3.991 4.120 -0.000 0.000 0.244 162 V C 2.350 178.512 176.094 0.113 0.000 1.042 162 V CA 1.781 64.131 62.300 0.083 0.000 1.006 162 V CB -0.236 31.642 31.823 0.091 0.000 0.641 162 V HN 0.238 nan 8.190 nan 0.000 0.446 163 E N 0.302 120.566 120.200 0.107 0.000 2.160 163 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 163 E C 2.379 179.010 176.600 0.052 0.000 0.991 163 E CA 1.273 57.763 56.400 0.150 0.000 0.810 163 E CB -0.124 29.649 29.700 0.122 0.000 0.742 163 E HN 0.710 nan 8.360 nan 0.000 0.466 164 Q N -0.230 119.561 119.800 -0.016 0.000 2.083 164 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 164 Q C 2.141 177.929 176.000 -0.354 0.000 0.969 164 Q CA 1.290 57.046 55.803 -0.079 0.000 0.838 164 Q CB -0.670 28.071 28.738 0.005 0.000 0.900 164 Q HN 0.189 nan 8.270 nan 0.000 0.436 165 A N 0.761 123.236 122.820 -0.575 0.000 1.902 165 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 165 A C 1.812 178.898 177.584 -0.830 0.000 1.181 165 A CA 1.008 52.299 52.037 -1.243 0.000 0.623 165 A CB -0.791 17.653 19.000 -0.928 0.000 0.818 165 A HN 0.262 nan 8.150 nan 0.000 0.443 166 F N -0.002 119.593 119.950 -0.591 0.000 2.604 166 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 166 F C 2.532 178.127 175.800 -0.342 0.000 1.131 166 F CA 0.956 58.603 58.000 -0.587 0.000 1.457 166 F CB 0.042 38.315 39.000 -1.212 0.000 1.095 166 F HN 0.203 nan 8.300 nan 0.000 0.574 167 Q N -0.255 119.469 119.800 -0.127 0.000 2.083 167 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 167 Q C 2.516 178.476 176.000 -0.066 0.000 0.969 167 Q CA 2.086 57.864 55.803 -0.042 0.000 0.838 167 Q CB -1.021 27.709 28.738 -0.013 0.000 0.900 167 Q HN 0.476 nan 8.270 nan 0.000 0.436 168 T N -1.760 112.717 114.554 -0.128 0.000 2.985 168 T HA 0.048 4.398 4.350 -0.000 0.000 0.266 168 T C 2.041 176.683 174.700 -0.097 0.000 1.076 168 T CA 0.399 62.471 62.100 -0.046 0.000 1.135 168 T CB -0.248 68.686 68.868 0.109 0.000 0.890 168 T HN 0.102 nan 8.240 nan 0.000 0.480 169 I N 1.995 122.438 120.570 -0.212 0.000 2.142 169 I HA -0.118 4.052 4.170 -0.000 0.000 0.240 169 I C 3.232 179.278 176.117 -0.118 0.000 1.078 169 I CA 1.294 62.461 61.300 -0.222 0.000 1.343 169 I CB -0.680 37.067 38.000 -0.422 0.000 1.046 169 I HN 0.342 nan 8.210 nan 0.000 0.405 170 A N 0.741 123.524 122.820 -0.063 0.000 1.865 170 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 170 A C 2.468 180.040 177.584 -0.019 0.000 1.191 170 A CA 2.009 54.047 52.037 0.002 0.000 0.623 170 A CB -0.760 18.275 19.000 0.058 0.000 0.826 170 A HN 0.348 nan 8.150 nan 0.000 0.444 171 R N -0.117 120.368 120.500 -0.024 0.000 2.083 171 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 171 R C 1.945 178.215 176.300 -0.050 0.000 1.137 171 R CA 1.934 58.019 56.100 -0.024 0.000 0.951 171 R CB -0.475 29.818 30.300 -0.010 0.000 0.851 171 R HN 0.757 nan 8.270 nan 0.000 0.434 172 N N -0.376 118.281 118.700 -0.072 0.000 2.244 172 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 172 N C 1.657 177.071 175.510 -0.161 0.000 1.016 172 N CA 0.790 53.772 53.050 -0.114 0.000 0.866 172 N CB -0.038 38.373 38.487 -0.127 0.000 0.980 172 N HN 0.265 nan 8.380 nan 0.000 0.430 173 A N 0.966 123.704 122.820 -0.138 0.000 1.968 173 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 173 A C 2.080 179.612 177.584 -0.087 0.000 1.169 173 A CA 0.658 52.614 52.037 -0.135 0.000 0.638 173 A CB -0.390 18.564 19.000 -0.077 0.000 0.812 173 A HN 0.215 nan 8.150 nan 0.000 0.446 174 L N 0.054 121.242 121.223 -0.058 0.000 2.056 174 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 174 L C 2.240 179.076 176.870 -0.056 0.000 1.078 174 L CA 2.484 57.301 54.840 -0.039 0.000 0.749 174 L CB -0.483 41.563 42.059 -0.022 0.000 0.901 174 L HN 0.425 nan 8.230 nan 0.000 0.433 175 K N -0.979 119.378 120.400 -0.072 0.000 2.057 175 K HA -0.272 4.048 4.320 -0.000 0.000 0.207 175 K C 2.226 178.768 176.600 -0.096 0.000 1.049 175 K CA 1.752 57.991 56.287 -0.079 0.000 0.931 175 K CB -0.115 32.338 32.500 -0.079 0.000 0.714 175 K HN 0.393 nan 8.250 nan 0.000 0.440 176 Q N 1.462 121.185 119.800 -0.128 0.000 2.050 176 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 176 Q C 1.761 177.721 176.000 -0.066 0.000 0.980 176 Q CA 2.422 58.147 55.803 -0.130 0.000 0.840 176 Q CB -0.206 28.379 28.738 -0.256 0.000 0.898 176 Q HN 0.501 nan 8.270 nan 0.000 0.424 177 E N -0.920 119.248 120.200 -0.053 0.000 2.110 177 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 177 E C 1.768 178.345 176.600 -0.039 0.000 0.988 177 E CA 2.023 58.411 56.400 -0.020 0.000 0.804 177 E CB -0.906 28.791 29.700 -0.006 0.000 0.745 177 E HN 0.303 nan 8.360 nan 0.000 0.458 178 T N 0.387 114.906 114.554 -0.058 0.000 2.746 178 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 178 T C 1.633 176.256 174.700 -0.129 0.000 1.039 178 T CA 1.482 63.536 62.100 -0.077 0.000 1.142 178 T CB -0.314 68.511 68.868 -0.071 0.000 0.866 178 T HN 0.430 nan 8.240 nan 0.000 0.444 179 E N 0.370 120.482 120.200 -0.147 0.000 2.150 179 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 179 E C 2.159 178.585 176.600 -0.290 0.000 0.985 179 E CA 0.737 56.982 56.400 -0.259 0.000 0.814 179 E CB -0.001 29.588 29.700 -0.185 0.000 0.752 179 E HN 0.249 nan 8.360 nan 0.000 0.466 180 V N 1.165 121.017 119.914 -0.104 0.000 2.358 180 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 180 V C 2.345 178.425 176.094 -0.023 0.000 1.047 180 V CA 2.021 64.316 62.300 -0.008 0.000 1.035 180 V CB -0.381 31.470 31.823 0.047 0.000 0.658 180 V HN 0.251 nan 8.190 nan 0.000 0.452 181 E N 0.142 120.310 120.200 -0.053 0.000 2.208 181 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 181 E C 1.871 178.428 176.600 -0.073 0.000 0.988 181 E CA 0.872 57.249 56.400 -0.039 0.000 0.828 181 E CB -0.390 29.291 29.700 -0.031 0.000 0.763 181 E HN 0.443 nan 8.360 nan 0.000 0.478 182 L N -0.414 120.708 121.223 -0.167 0.000 2.131 182 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 182 L C 1.613 178.421 176.870 -0.104 0.000 1.092 182 L CA 1.588 56.301 54.840 -0.211 0.000 0.759 182 L CB -0.246 41.569 42.059 -0.406 0.000 0.903 182 L HN 0.286 nan 8.230 nan 0.000 0.435 183 Y N -2.441 117.832 120.300 -0.045 0.000 2.478 183 Y HA 0.115 4.665 4.550 -0.000 0.000 0.261 183 Y C 0.866 176.693 175.900 -0.123 0.000 1.127 183 Y CA -0.731 57.328 58.100 -0.069 0.000 1.288 183 Y CB 0.057 38.489 38.460 -0.046 0.000 1.084 183 Y HN 0.150 nan 8.280 nan 0.000 0.530 184 N N 2.167 120.884 118.700 0.029 0.000 2.416 184 N HA -0.047 4.693 4.740 -0.000 0.000 0.265 184 N C 0.329 175.730 175.510 -0.181 0.000 1.195 184 N CA 0.475 53.476 53.050 -0.081 0.000 0.943 184 N CB 0.550 39.034 38.487 -0.005 0.000 1.115 184 N HN 0.325 nan 8.380 nan 0.000 0.481 185 E N 2.187 122.113 120.200 -0.456 0.000 2.400 185 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 185 E C -0.225 176.216 176.600 -0.264 0.000 1.012 185 E CA 0.249 56.411 56.400 -0.397 0.000 0.875 185 E CB 0.142 29.542 29.700 -0.501 0.000 0.859 185 E HN 0.476 nan 8.360 nan 0.000 0.498 186 F N 2.481 122.447 119.950 0.026 0.000 2.389 186 F HA 0.242 4.769 4.527 -0.000 0.000 0.337 186 F C -1.384 174.427 175.800 0.018 0.000 1.112 186 F CA -3.221 54.791 58.000 0.019 0.000 1.192 186 F CB -0.362 38.648 39.000 0.016 0.000 1.185 186 F HN -0.136 nan 8.300 nan 0.000 0.552 187 P HA 0.106 nan 4.420 nan 0.000 0.286 187 P C -0.832 176.532 177.300 0.106 0.000 1.293 187 P CA -0.499 62.671 63.100 0.118 0.000 0.770 187 P CB 0.625 32.378 31.700 0.088 0.000 1.206 188 E N 0.677 120.920 120.200 0.071 0.000 2.360 188 E HA 0.156 4.506 4.350 -0.000 0.000 0.269 188 E C -1.488 175.140 176.600 0.047 0.000 1.022 188 E CA -1.197 55.238 56.400 0.059 0.000 0.887 188 E CB -0.168 29.559 29.700 0.046 0.000 0.990 188 E HN 0.400 nan 8.360 nan 0.000 0.426 189 P HA 0.158 nan 4.420 nan 0.000 0.274 189 P C -0.306 177.008 177.300 0.024 0.000 1.246 189 P CA -0.210 62.905 63.100 0.024 0.000 0.795 189 P CB 0.774 32.484 31.700 0.017 0.000 1.006 190 I N 0.892 121.472 120.570 0.017 0.000 2.529 190 I HA 0.148 4.318 4.170 -0.000 0.000 0.284 190 I C 0.990 177.121 176.117 0.024 0.000 1.082 190 I CA -0.021 61.291 61.300 0.019 0.000 1.406 190 I CB 0.236 38.244 38.000 0.014 0.000 1.405 190 I HN 0.125 nan 8.210 nan 0.000 0.548 191 K N 6.645 127.063 120.400 0.030 0.000 2.323 191 K HA 0.531 4.851 4.320 -0.000 0.000 0.259 191 K C -0.526 176.097 176.600 0.037 0.000 0.947 191 K CA -0.720 55.591 56.287 0.039 0.000 0.819 191 K CB 1.964 34.493 32.500 0.048 0.000 1.109 191 K HN 0.450 nan 8.250 nan 0.000 0.429 192 L N 0.000 121.247 121.223 0.039 0.000 2.949 192 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 192 L CA 0.000 54.861 54.840 0.036 0.000 0.813 192 L CB 0.000 42.081 42.059 0.037 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502