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 2ovd_1_A DATA FIRST_RESID 11 DATA SEQUENCE SPISTIQPKA NFDAQQFAGT WLLVAVGSAA RXXXXXXXXA EATTLHVAPQ DATA SEQUENCE GTAMAVSTFR KLDGIcWQVR QLYGDTGVLG RFLLQARGAR GAVHVVVAET DATA SEQUENCE DYQSFAVLYL ERAGQLSVKL YARSLPVSDS VLSGFEQRVQ EAHLTEDQIF DATA SEQUENCE YFPKYGFcEA ADQFHVLDEV 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.559 174.600 -0.069 0.000 1.055 11 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 11 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 12 P HA 0.032 nan 4.420 nan 0.000 0.219 12 P C 1.380 178.649 177.300 -0.052 0.000 1.146 12 P CA 0.445 63.524 63.100 -0.034 0.000 0.808 12 P CB 0.128 31.828 31.700 -0.000 0.000 0.779 13 I N -0.437 120.101 120.570 -0.055 0.000 2.830 13 I HA -0.168 4.001 4.170 -0.001 0.000 0.263 13 I C 1.736 177.781 176.117 -0.119 0.000 1.230 13 I CA 1.022 62.273 61.300 -0.081 0.000 1.480 13 I CB -0.081 37.904 38.000 -0.026 0.000 1.095 13 I HN 0.006 nan 8.210 nan 0.000 0.455 14 S N -0.846 114.787 115.700 -0.111 0.000 2.481 14 S HA -0.138 4.331 4.470 -0.001 0.000 0.231 14 S C 1.815 176.354 174.600 -0.100 0.000 0.996 14 S CA 1.106 59.241 58.200 -0.108 0.000 0.942 14 S CB -0.936 62.204 63.200 -0.100 0.000 0.768 14 S HN 0.604 nan 8.310 nan 0.000 0.520 15 T N -0.456 114.037 114.554 -0.102 0.000 3.129 15 T HA 0.392 4.742 4.350 -0.001 0.000 0.251 15 T C 0.411 175.031 174.700 -0.133 0.000 1.117 15 T CA -0.376 61.668 62.100 -0.093 0.000 1.034 15 T CB -0.685 68.144 68.868 -0.065 0.000 0.968 15 T HN 0.421 nan 8.240 nan 0.000 0.526 16 I N 2.235 122.688 120.570 -0.195 0.000 2.331 16 I HA 0.257 4.426 4.170 -0.001 0.000 0.292 16 I C 0.038 176.037 176.117 -0.198 0.000 0.998 16 I CA -0.873 60.252 61.300 -0.291 0.000 1.267 16 I CB 1.428 39.096 38.000 -0.552 0.000 1.386 16 I HN 0.102 nan 8.210 nan 0.000 0.476 17 Q N 7.301 127.012 119.800 -0.149 0.000 2.293 17 Q HA 0.282 4.621 4.340 -0.001 0.000 0.263 17 Q C -2.265 173.688 176.000 -0.077 0.000 1.002 17 Q CA -1.689 54.061 55.803 -0.088 0.000 0.910 17 Q CB 0.330 29.039 28.738 -0.047 0.000 1.185 17 Q HN 0.337 nan 8.270 nan 0.000 0.401 18 P HA 0.014 nan 4.420 nan 0.000 0.274 18 P C -0.862 176.428 177.300 -0.018 0.000 1.246 18 P CA -0.677 62.378 63.100 -0.076 0.000 0.795 18 P CB 0.563 32.193 31.700 -0.117 0.000 1.006 19 K N 1.850 122.253 120.400 0.004 0.000 2.453 19 K HA 0.230 4.549 4.320 -0.001 0.000 0.280 19 K C -0.363 176.308 176.600 0.120 0.000 1.045 19 K CA 0.159 56.496 56.287 0.083 0.000 1.059 19 K CB -0.736 31.859 32.500 0.160 0.000 0.901 19 K HN 0.496 nan 8.250 nan 0.000 0.475 20 A N 5.517 128.395 122.820 0.096 0.000 2.548 20 A HA 0.097 4.416 4.320 -0.001 0.000 0.247 20 A C -0.145 177.519 177.584 0.134 0.000 1.067 20 A CA 0.192 52.284 52.037 0.092 0.000 0.757 20 A CB -0.354 18.689 19.000 0.072 0.000 0.996 20 A HN 0.978 nan 8.150 nan 0.000 0.504 21 N N 0.062 118.836 118.700 0.123 0.000 2.727 21 N HA -0.198 4.541 4.740 -0.001 0.000 0.249 21 N C -0.346 175.277 175.510 0.188 0.000 1.048 21 N CA 1.153 54.279 53.050 0.127 0.000 0.714 21 N CB -1.376 37.164 38.487 0.089 0.000 0.959 21 N HN 0.748 nan 8.380 nan 0.000 0.544 22 F N 1.654 121.663 119.950 0.099 0.000 2.612 22 F HA -0.019 4.507 4.527 -0.002 0.000 0.389 22 F C 0.792 176.689 175.800 0.162 0.000 1.055 22 F CA 0.198 58.298 58.000 0.167 0.000 1.232 22 F CB 0.444 39.490 39.000 0.077 0.000 1.044 22 F HN 0.026 nan 8.300 nan 0.000 0.560 23 D N 5.802 125.863 120.400 -0.565 0.000 2.460 23 D HA 0.325 4.964 4.640 -0.001 0.000 0.232 23 D C 0.680 176.545 176.300 -0.726 0.000 1.079 23 D CA 0.102 53.786 54.000 -0.526 0.000 0.864 23 D CB 1.489 42.001 40.800 -0.480 0.000 1.048 23 D HN 0.696 nan 8.370 nan 0.000 0.523 24 A N 4.133 126.703 122.820 -0.416 0.000 1.940 24 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 24 A C 1.924 179.501 177.584 -0.013 0.000 1.176 24 A CA 1.244 53.239 52.037 -0.069 0.000 0.631 24 A CB -0.250 18.886 19.000 0.227 0.000 0.814 24 A HN 0.575 nan 8.150 nan 0.000 0.446 25 Q N -0.317 119.431 119.800 -0.088 0.000 2.096 25 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 25 Q C 2.099 178.032 176.000 -0.112 0.000 0.982 25 Q CA 1.901 57.658 55.803 -0.076 0.000 0.850 25 Q CB -0.410 28.271 28.738 -0.095 0.000 0.901 25 Q HN 0.848 nan 8.270 nan 0.000 0.422 26 Q N -1.126 118.521 119.800 -0.255 0.000 2.311 26 Q HA -0.018 4.321 4.340 -0.001 0.000 0.203 26 Q C 1.510 177.509 176.000 -0.001 0.000 0.954 26 Q CA 0.371 55.986 55.803 -0.313 0.000 0.885 26 Q CB 0.016 28.242 28.738 -0.853 0.000 0.963 26 Q HN 0.252 nan 8.270 nan 0.000 0.471 27 F N 1.075 121.029 119.950 0.006 0.000 2.710 27 F HA 0.213 4.739 4.527 -0.000 0.000 0.298 27 F C 0.888 176.902 175.800 0.356 0.000 1.137 27 F CA -0.414 57.820 58.000 0.390 0.000 1.444 27 F CB 0.177 39.401 39.000 0.373 0.000 1.111 27 F HN -0.119 nan 8.300 nan 0.000 0.580 28 A N 0.682 123.619 122.820 0.194 0.000 2.448 28 A HA 0.483 4.802 4.320 -0.001 0.000 0.239 28 A C 0.925 178.460 177.584 -0.082 0.000 1.080 28 A CA 0.657 52.743 52.037 0.083 0.000 0.779 28 A CB -0.822 18.197 19.000 0.031 0.000 1.026 28 A HN 0.920 nan 8.150 nan 0.000 0.499 29 G N -0.632 108.104 108.800 -0.106 0.000 2.378 29 G HA2 0.179 4.138 3.960 -0.001 0.000 0.198 29 G HA3 0.179 4.138 3.960 -0.001 0.000 0.198 29 G C -0.246 174.485 174.900 -0.280 0.000 1.223 29 G CA -0.176 44.773 45.100 -0.252 0.000 1.088 29 G HN 1.330 nan 8.290 nan 0.000 0.530 30 T N 0.745 115.053 114.554 -0.410 0.000 2.799 30 T HA 0.587 4.937 4.350 -0.001 0.000 0.286 30 T C -0.913 173.508 174.700 -0.465 0.000 0.973 30 T CA 0.338 62.280 62.100 -0.262 0.000 1.035 30 T CB 0.909 69.660 68.868 -0.196 0.000 0.932 30 T HN 0.492 nan 8.240 nan 0.000 0.469 31 W N 2.438 123.708 121.300 -0.049 0.000 2.819 31 W HA 0.652 5.311 4.660 -0.001 0.000 0.337 31 W C -0.996 175.590 176.519 0.110 0.000 1.077 31 W CA -0.959 56.361 57.345 -0.041 0.000 1.226 31 W CB 1.302 30.644 29.460 -0.197 0.000 1.419 31 W HN 0.332 nan 8.180 nan 0.000 0.502 32 L N 3.974 125.429 121.223 0.385 0.000 2.322 32 L HA 0.468 4.808 4.340 -0.001 0.000 0.281 32 L C -0.364 176.692 176.870 0.310 0.000 1.014 32 L CA -1.299 53.693 54.840 0.254 0.000 0.815 32 L CB 1.105 43.083 42.059 -0.135 0.000 1.247 32 L HN 0.211 nan 8.230 nan 0.000 0.421 33 L N 3.450 124.782 121.223 0.183 0.000 2.410 33 L HA 0.171 4.510 4.340 -0.001 0.000 0.273 33 L C 0.406 177.149 176.870 -0.212 0.000 1.152 33 L CA 0.640 55.234 54.840 -0.410 0.000 0.855 33 L CB 1.393 43.031 42.059 -0.702 0.000 1.129 33 L HN 0.471 nan 8.230 nan 0.000 0.463 34 V N 4.357 124.100 119.914 -0.284 0.000 2.908 34 V HA 0.585 4.704 4.120 -0.001 0.000 0.240 34 V C 0.605 176.699 176.094 0.001 0.000 1.117 34 V CA 0.755 63.018 62.300 -0.062 0.000 1.133 34 V CB 0.018 31.791 31.823 -0.083 0.000 0.857 34 V HN 0.934 nan 8.190 nan 0.000 0.478 35 A N -0.804 121.874 122.820 -0.237 0.000 2.608 35 A HA 0.736 5.056 4.320 -0.001 0.000 0.292 35 A C -1.772 175.737 177.584 -0.126 0.000 1.066 35 A CA -0.340 51.643 52.037 -0.089 0.000 0.676 35 A CB 1.856 20.679 19.000 -0.296 0.000 1.277 35 A HN 0.013 nan 8.150 nan 0.000 0.413 36 V N 0.226 120.269 119.914 0.214 0.000 2.686 36 V HA 0.732 4.851 4.120 -0.001 0.000 0.306 36 V C 0.441 176.745 176.094 0.350 0.000 1.065 36 V CA -0.010 62.454 62.300 0.274 0.000 0.894 36 V CB 2.154 34.150 31.823 0.288 0.000 1.004 36 V HN 1.555 nan 8.190 nan 0.000 0.424 37 G N 1.695 110.670 108.800 0.292 0.000 2.370 37 G HA2 0.637 4.596 3.960 -0.001 0.000 0.317 37 G HA3 0.637 4.596 3.960 -0.001 0.000 0.317 37 G C -0.619 174.374 174.900 0.155 0.000 1.162 37 G CA -0.304 44.884 45.100 0.146 0.000 0.922 37 G HN 0.808 nan 8.290 nan 0.000 0.454 38 S N 0.495 116.323 115.700 0.213 0.000 2.552 38 S HA 0.585 5.054 4.470 -0.001 0.000 0.272 38 S C 0.412 175.125 174.600 0.189 0.000 1.150 38 S CA 0.298 58.599 58.200 0.169 0.000 0.849 38 S CB 1.424 64.701 63.200 0.128 0.000 1.113 38 S HN 1.356 nan 8.310 nan 0.000 0.458 39 A N 1.986 124.879 122.820 0.122 0.000 2.308 39 A HA 0.709 5.029 4.320 -0.001 0.000 0.217 39 A C 0.997 178.630 177.584 0.082 0.000 1.216 39 A CA 0.493 52.594 52.037 0.107 0.000 0.864 39 A CB -0.626 18.419 19.000 0.076 0.000 0.902 39 A HN 1.438 nan 8.150 nan 0.000 0.499 40 A N 1.003 123.859 122.820 0.061 0.000 2.548 40 A HA 0.339 4.658 4.320 -0.001 0.000 0.247 40 A C 1.024 178.611 177.584 0.006 0.000 1.067 40 A CA -0.155 51.893 52.037 0.018 0.000 0.757 40 A CB -0.031 18.962 19.000 -0.011 0.000 0.996 40 A HN 0.450 nan 8.150 nan 0.000 0.504 51 E N 0.576 120.778 120.200 0.004 0.000 2.431 51 E HA 0.929 5.279 4.350 -0.001 0.000 0.240 51 E C 0.065 176.742 176.600 0.129 0.000 0.867 51 E CA 0.107 56.571 56.400 0.107 0.000 0.888 51 E CB 1.131 30.779 29.700 -0.086 0.000 1.739 51 E HN 2.358 nan 8.360 nan 0.000 0.413 52 A N -0.301 122.686 122.820 0.279 0.000 2.434 52 A HA 0.121 4.440 4.320 -0.001 0.000 0.686 52 A C -0.505 177.019 177.584 -0.100 0.000 0.138 52 A CA 0.693 52.659 52.037 -0.118 0.000 0.027 52 A CB -1.585 17.187 19.000 -0.380 0.000 3.972 52 A HN 0.414 nan 8.150 nan 0.000 0.548 53 T N 2.483 116.972 114.554 -0.107 0.000 3.012 53 T HA 0.729 5.079 4.350 -0.001 0.000 0.330 53 T C -0.436 174.484 174.700 0.367 0.000 1.321 53 T CA 0.116 62.279 62.100 0.104 0.000 1.067 53 T CB 2.043 70.897 68.868 -0.024 0.000 1.235 53 T HN 1.309 nan 8.240 nan 0.000 0.479 54 T N 2.720 117.507 114.554 0.389 0.000 2.863 54 T HA 0.708 5.057 4.350 -0.001 0.000 0.285 54 T C -0.847 174.077 174.700 0.374 0.000 1.009 54 T CA -0.653 61.688 62.100 0.400 0.000 0.989 54 T CB 0.990 70.055 68.868 0.327 0.000 1.004 54 T HN 0.352 nan 8.240 nan 0.000 0.455 55 L N 2.654 124.085 121.223 0.347 0.000 2.365 55 L HA 0.500 4.839 4.340 -0.001 0.000 0.273 55 L C -0.480 176.638 176.870 0.413 0.000 1.000 55 L CA -0.783 54.217 54.840 0.266 0.000 0.819 55 L CB 1.633 43.728 42.059 0.060 0.000 1.284 55 L HN 0.675 nan 8.230 nan 0.000 0.418 56 H N 2.756 121.949 119.070 0.206 0.000 2.646 56 H HA 0.442 4.997 4.556 -0.001 0.000 0.328 56 H C -1.087 174.309 175.328 0.113 0.000 0.998 56 H CA -0.800 55.351 56.048 0.171 0.000 1.225 56 H CB 2.227 32.151 29.762 0.270 0.000 1.457 56 H HN 0.202 nan 8.280 nan 0.000 0.505 57 V N 2.760 122.788 119.914 0.189 0.000 2.417 57 V HA 0.571 4.690 4.120 -0.001 0.000 0.291 57 V C -0.190 175.969 176.094 0.109 0.000 1.024 57 V CA -0.673 61.716 62.300 0.149 0.000 0.861 57 V CB 1.389 33.338 31.823 0.211 0.000 0.985 57 V HN 0.852 nan 8.190 nan 0.000 0.436 58 A N 6.690 129.568 122.820 0.097 0.000 2.375 58 A HA 0.840 5.160 4.320 -0.001 0.000 0.291 58 A C -2.914 174.717 177.584 0.078 0.000 1.160 58 A CA -1.732 50.349 52.037 0.073 0.000 0.747 58 A CB 1.303 20.340 19.000 0.063 0.000 1.170 58 A HN 0.625 nan 8.150 nan 0.000 0.458 59 P HA 0.119 nan 4.420 nan 0.000 0.265 59 P C -0.565 176.780 177.300 0.076 0.000 1.193 59 P CA 0.387 63.542 63.100 0.092 0.000 0.765 59 P CB 0.422 32.177 31.700 0.091 0.000 0.823 60 Q N 2.599 122.450 119.800 0.086 0.000 2.771 60 Q HA 0.426 4.765 4.340 -0.001 0.000 0.247 60 Q C 0.755 176.801 176.000 0.077 0.000 0.986 60 Q CA -0.073 55.772 55.803 0.071 0.000 0.713 60 Q CB 0.032 28.810 28.738 0.067 0.000 1.241 60 Q HN 0.698 nan 8.270 nan 0.000 0.488 61 G N 1.777 110.617 108.800 0.067 0.000 2.846 61 G HA2 -0.480 3.480 3.960 -0.001 0.000 0.317 61 G HA3 -0.480 3.480 3.960 -0.001 0.000 0.317 61 G C 0.736 175.688 174.900 0.088 0.000 1.210 61 G CA 1.106 46.245 45.100 0.064 0.000 0.972 61 G HN 0.797 nan 8.290 nan 0.000 0.567 62 T N -0.848 113.765 114.554 0.098 0.000 3.015 62 T HA 0.700 5.049 4.350 -0.001 0.000 0.250 62 T C 1.354 176.173 174.700 0.199 0.000 1.057 62 T CA 1.473 63.650 62.100 0.127 0.000 1.066 62 T CB 0.152 69.075 68.868 0.092 0.000 0.959 62 T HN 1.831 nan 8.240 nan 0.000 0.488 63 A N 1.888 124.814 122.820 0.176 0.000 2.336 63 A HA 0.821 5.140 4.320 -0.001 0.000 0.291 63 A C -0.090 177.601 177.584 0.179 0.000 1.266 63 A CA -0.798 51.370 52.037 0.218 0.000 0.891 63 A CB 0.456 19.546 19.000 0.150 0.000 1.366 63 A HN 0.328 nan 8.150 nan 0.000 0.507 64 M N 0.170 119.844 119.600 0.122 0.000 2.151 64 M HA 0.439 4.918 4.480 -0.001 0.000 0.290 64 M C -0.377 175.976 176.300 0.089 0.000 0.965 64 M CA -0.502 54.823 55.300 0.041 0.000 0.930 64 M CB 0.884 33.367 32.600 -0.196 0.000 1.560 64 M HN 0.774 nan 8.290 nan 0.000 0.438 65 A N 3.815 126.687 122.820 0.086 0.000 2.354 65 A HA 0.653 4.973 4.320 -0.001 0.000 0.281 65 A C -0.243 177.404 177.584 0.105 0.000 1.174 65 A CA -0.376 51.717 52.037 0.093 0.000 0.828 65 A CB 0.271 19.317 19.000 0.076 0.000 1.099 65 A HN 0.626 nan 8.150 nan 0.000 0.516 66 V N 2.548 122.542 119.914 0.134 0.000 2.588 66 V HA 0.515 4.635 4.120 -0.001 0.000 0.304 66 V C 0.129 176.264 176.094 0.069 0.000 1.042 66 V CA -0.411 61.958 62.300 0.115 0.000 0.877 66 V CB 1.989 33.886 31.823 0.124 0.000 0.996 66 V HN 0.859 nan 8.190 nan 0.000 0.425 67 S N 2.564 118.281 115.700 0.028 0.000 2.473 67 S HA 0.744 5.214 4.470 -0.001 0.000 0.307 67 S C -0.069 174.370 174.600 -0.268 0.000 1.094 67 S CA -0.574 57.521 58.200 -0.174 0.000 1.070 67 S CB 1.749 64.819 63.200 -0.216 0.000 1.019 67 S HN 0.974 nan 8.310 nan 0.000 0.480 68 T N 0.907 115.231 114.554 -0.383 0.000 2.829 68 T HA 0.786 5.135 4.350 -0.001 0.000 0.280 68 T C -0.920 173.528 174.700 -0.420 0.000 0.999 68 T CA -0.571 61.396 62.100 -0.222 0.000 0.983 68 T CB 0.453 69.294 68.868 -0.045 0.000 0.968 68 T HN 0.267 nan 8.240 nan 0.000 0.446 69 F N 1.800 121.776 119.950 0.042 0.000 2.507 69 F HA 0.672 5.198 4.527 -0.001 0.000 0.325 69 F C 0.527 176.386 175.800 0.099 0.000 1.116 69 F CA -1.081 56.958 58.000 0.064 0.000 0.930 69 F CB 2.228 41.232 39.000 0.008 0.000 1.146 69 F HN 0.729 nan 8.300 nan 0.000 0.447 70 R N 1.143 121.822 120.500 0.299 0.000 2.621 70 R HA 0.669 5.009 4.340 -0.001 0.000 0.284 70 R C -1.574 174.877 176.300 0.251 0.000 0.998 70 R CA -1.214 55.012 56.100 0.211 0.000 0.895 70 R CB 2.115 32.495 30.300 0.133 0.000 1.195 70 R HN 0.471 nan 8.270 nan 0.000 0.450 71 K N 3.869 124.371 120.400 0.169 0.000 2.262 71 K HA 0.365 4.685 4.320 -0.001 0.000 0.282 71 K C -1.259 175.434 176.600 0.155 0.000 1.066 71 K CA -0.330 56.057 56.287 0.166 0.000 0.901 71 K CB 0.777 33.333 32.500 0.094 0.000 1.089 71 K HN 0.665 nan 8.250 nan 0.000 0.476 72 L N 4.353 125.721 121.223 0.243 0.000 2.376 72 L HA 0.357 4.696 4.340 -0.001 0.000 0.275 72 L C -0.672 176.313 176.870 0.192 0.000 0.987 72 L CA -0.910 54.039 54.840 0.182 0.000 0.828 72 L CB 1.867 44.008 42.059 0.136 0.000 1.249 72 L HN 0.789 nan 8.230 nan 0.000 0.409 73 D N 3.024 123.493 120.400 0.115 0.000 2.708 73 D HA -0.202 4.437 4.640 -0.001 0.000 0.236 73 D C 1.197 177.547 176.300 0.083 0.000 1.146 73 D CA 1.458 55.516 54.000 0.096 0.000 0.662 73 D CB -0.847 40.020 40.800 0.112 0.000 1.059 73 D HN 1.135 nan 8.370 nan 0.000 0.428 74 G N -0.901 107.944 108.800 0.075 0.000 2.189 74 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.267 74 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.267 74 G C 0.397 175.307 174.900 0.016 0.000 0.975 74 G CA 0.495 45.623 45.100 0.048 0.000 0.644 74 G HN 0.569 nan 8.290 nan 0.000 0.537 75 I N 0.517 121.102 120.570 0.025 0.000 2.377 75 I HA 0.405 4.574 4.170 -0.001 0.000 0.293 75 I C 0.710 176.785 176.117 -0.069 0.000 0.987 75 I CA -0.990 60.233 61.300 -0.129 0.000 1.185 75 I CB 1.745 39.572 38.000 -0.288 0.000 1.341 75 I HN 0.158 nan 8.210 nan 0.000 0.455 76 c N 6.997 125.502 118.600 -0.157 0.000 2.415 76 c HA 0.414 4.983 4.570 -0.001 0.000 0.369 76 c C -0.694 173.366 174.090 -0.049 0.000 1.279 76 c CA -0.472 55.869 56.329 0.021 0.000 1.886 76 c CB -0.621 41.921 42.510 0.053 0.000 2.468 76 c HN 0.713 nan 8.230 nan 0.000 0.553 77 W N 4.293 125.663 121.300 0.117 0.000 2.573 77 W HA 0.543 5.202 4.660 -0.001 0.000 0.326 77 W C -0.040 176.539 176.519 0.101 0.000 1.049 77 W CA -0.269 57.157 57.345 0.135 0.000 1.220 77 W CB 0.828 30.351 29.460 0.106 0.000 1.373 77 W HN 0.591 nan 8.180 nan 0.000 0.507 78 Q N 2.089 122.038 119.800 0.249 0.000 2.337 78 Q HA 0.704 5.043 4.340 -0.001 0.000 0.266 78 Q C -1.676 174.293 176.000 -0.052 0.000 1.023 78 Q CA -0.630 55.126 55.803 -0.079 0.000 0.829 78 Q CB 2.139 30.790 28.738 -0.145 0.000 1.306 78 Q HN 0.408 nan 8.270 nan 0.000 0.449 79 V N 4.367 124.180 119.914 -0.168 0.000 2.444 79 V HA 0.497 4.617 4.120 -0.001 0.000 0.294 79 V C -0.606 175.417 176.094 -0.118 0.000 1.022 79 V CA -0.734 61.520 62.300 -0.077 0.000 0.850 79 V CB 1.652 33.456 31.823 -0.032 0.000 0.992 79 V HN 0.761 nan 8.190 nan 0.000 0.426 80 R N 4.226 124.685 120.500 -0.068 0.000 2.255 80 R HA 0.674 5.013 4.340 -0.001 0.000 0.326 80 R C -0.695 175.594 176.300 -0.019 0.000 0.986 80 R CA -0.468 55.604 56.100 -0.046 0.000 0.847 80 R CB 1.656 31.939 30.300 -0.028 0.000 1.111 80 R HN 0.713 nan 8.270 nan 0.000 0.452 81 Q N 1.532 121.339 119.800 0.011 0.000 2.528 81 Q HA 0.518 4.857 4.340 -0.001 0.000 0.289 81 Q C -1.493 174.512 176.000 0.008 0.000 1.091 81 Q CA -1.245 54.546 55.803 -0.020 0.000 0.797 81 Q CB 2.510 31.228 28.738 -0.033 0.000 1.466 81 Q HN 0.231 nan 8.270 nan 0.000 0.436 82 L N 1.021 122.184 121.223 -0.099 0.000 2.376 82 L HA 0.457 4.796 4.340 -0.001 0.000 0.275 82 L C -2.001 174.769 176.870 -0.167 0.000 0.987 82 L CA -0.313 54.505 54.840 -0.036 0.000 0.828 82 L CB 1.108 43.151 42.059 -0.027 0.000 1.249 82 L HN 0.502 nan 8.230 nan 0.000 0.409 83 Y N 3.923 124.213 120.300 -0.016 0.000 2.434 83 Y HA 0.628 5.177 4.550 -0.002 0.000 0.341 83 Y C 1.032 177.001 175.900 0.115 0.000 0.965 83 Y CA -0.302 57.804 58.100 0.011 0.000 1.205 83 Y CB 1.556 39.961 38.460 -0.093 0.000 1.121 83 Y HN 0.744 nan 8.280 nan 0.000 0.507 84 G N 2.407 111.314 108.800 0.177 0.000 2.503 84 G HA2 0.046 4.005 3.960 -0.001 0.000 0.257 84 G HA3 0.046 4.005 3.960 -0.001 0.000 0.257 84 G C -0.537 174.521 174.900 0.264 0.000 1.214 84 G CA -0.536 44.676 45.100 0.186 0.000 0.839 84 G HN 0.557 nan 8.290 nan 0.000 0.559 85 D N -0.489 120.027 120.400 0.193 0.000 2.382 85 D HA 0.100 4.740 4.640 -0.001 0.000 0.245 85 D C 1.319 177.610 176.300 -0.015 0.000 1.120 85 D CA 0.348 54.387 54.000 0.065 0.000 0.890 85 D CB 1.170 42.011 40.800 0.068 0.000 1.201 85 D HN 0.341 nan 8.370 nan 0.000 0.433 86 T N -0.142 114.344 114.554 -0.113 0.000 3.085 86 T HA 0.381 4.730 4.350 -0.001 0.000 0.264 86 T C 1.251 175.907 174.700 -0.073 0.000 1.019 86 T CA 0.369 62.426 62.100 -0.072 0.000 0.910 86 T CB 0.432 69.257 68.868 -0.073 0.000 1.059 86 T HN 0.608 nan 8.240 nan 0.000 0.542 87 G N 0.503 109.252 108.800 -0.084 0.000 2.194 87 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.236 87 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.236 87 G C -0.073 174.779 174.900 -0.079 0.000 0.987 87 G CA -0.106 44.957 45.100 -0.061 0.000 0.635 87 G HN 0.742 nan 8.290 nan 0.000 0.520 88 V N 1.889 121.725 119.914 -0.131 0.000 2.531 88 V HA 0.539 4.659 4.120 -0.001 0.000 0.301 88 V C 0.742 176.710 176.094 -0.211 0.000 1.034 88 V CA -0.874 61.344 62.300 -0.136 0.000 0.865 88 V CB 1.776 33.522 31.823 -0.128 0.000 0.995 88 V HN 0.345 nan 8.190 nan 0.000 0.424 89 L N 4.608 125.754 121.223 -0.128 0.000 2.499 89 L HA 0.359 4.699 4.340 -0.001 0.000 0.273 89 L C 1.485 178.226 176.870 -0.215 0.000 1.195 89 L CA 1.551 56.333 54.840 -0.097 0.000 0.882 89 L CB 0.273 42.371 42.059 0.065 0.000 1.133 89 L HN 1.035 nan 8.230 nan 0.000 0.483 90 G N 2.612 111.127 108.800 -0.475 0.000 2.199 90 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.254 90 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.254 90 G C 0.326 174.824 174.900 -0.669 0.000 0.982 90 G CA 0.134 44.784 45.100 -0.749 0.000 0.632 90 G HN 0.610 nan 8.290 nan 0.000 0.529 91 R N -0.099 119.941 120.500 -0.767 0.000 2.343 91 R HA 0.705 5.044 4.340 -0.001 0.000 0.320 91 R C -0.877 174.987 176.300 -0.727 0.000 0.956 91 R CA -0.629 55.168 56.100 -0.506 0.000 0.836 91 R CB 0.452 30.590 30.300 -0.270 0.000 1.151 91 R HN 0.041 nan 8.270 nan 0.000 0.450 92 F N 3.162 123.083 119.950 -0.049 0.000 2.631 92 F HA 0.561 5.089 4.527 0.000 0.000 0.328 92 F C -0.688 175.158 175.800 0.076 0.000 1.067 92 F CA -1.151 56.865 58.000 0.027 0.000 0.969 92 F CB 1.486 40.519 39.000 0.055 0.000 1.332 92 F HN 0.278 nan 8.300 nan 0.000 0.490 93 L N 2.068 123.446 121.223 0.258 0.000 2.410 93 L HA 0.661 5.000 4.340 -0.001 0.000 0.270 93 L C -1.819 175.009 176.870 -0.069 0.000 0.983 93 L CA -0.737 54.127 54.840 0.039 0.000 0.822 93 L CB 1.788 43.818 42.059 -0.049 0.000 1.285 93 L HN 0.554 nan 8.230 nan 0.000 0.409 94 L N 4.429 125.527 121.223 -0.209 0.000 2.264 94 L HA 0.497 4.836 4.340 -0.001 0.000 0.287 94 L C -0.117 176.596 176.870 -0.262 0.000 1.039 94 L CA 0.216 54.796 54.840 -0.433 0.000 0.829 94 L CB 0.944 42.684 42.059 -0.530 0.000 1.211 94 L HN 0.727 nan 8.230 nan 0.000 0.427 95 Q N 2.958 122.634 119.800 -0.207 0.000 2.395 95 Q HA 0.425 4.765 4.340 -0.001 0.000 0.271 95 Q C 0.269 176.194 176.000 -0.125 0.000 1.026 95 Q CA 0.238 55.955 55.803 -0.144 0.000 0.900 95 Q CB 0.761 29.439 28.738 -0.101 0.000 1.266 95 Q HN 0.862 nan 8.270 nan 0.000 0.430 96 A N 2.734 125.498 122.820 -0.093 0.000 2.406 96 A HA 0.415 4.735 4.320 -0.001 0.000 0.243 96 A C -0.336 177.214 177.584 -0.058 0.000 1.082 96 A CA -0.098 51.898 52.037 -0.068 0.000 0.786 96 A CB 0.275 19.249 19.000 -0.044 0.000 1.029 96 A HN 0.850 nan 8.150 nan 0.000 0.495 97 R N 0.930 121.401 120.500 -0.047 0.000 2.879 97 R HA 0.511 4.850 4.340 -0.001 0.000 0.291 97 R C 0.277 176.560 176.300 -0.030 0.000 1.246 97 R CA -0.150 55.927 56.100 -0.039 0.000 1.083 97 R CB -0.187 30.085 30.300 -0.047 0.000 1.274 97 R HN 2.421 nan 8.270 nan 0.000 0.393 98 G N 2.121 110.908 108.800 -0.022 0.000 2.536 98 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.277 98 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.277 98 G C 0.804 175.694 174.900 -0.016 0.000 1.155 98 G CA 0.590 45.679 45.100 -0.017 0.000 0.960 98 G HN 1.077 nan 8.290 nan 0.000 0.544 99 A N 0.465 123.276 122.820 -0.016 0.000 2.072 99 A HA 0.380 4.699 4.320 -0.001 0.000 0.216 99 A C 1.498 179.072 177.584 -0.017 0.000 1.156 99 A CA 1.282 53.310 52.037 -0.014 0.000 0.701 99 A CB -0.113 18.879 19.000 -0.014 0.000 0.816 99 A HN 0.619 nan 8.150 nan 0.000 0.458 100 R N 0.713 121.200 120.500 -0.022 0.000 2.370 100 R HA 0.337 4.677 4.340 -0.001 0.000 0.309 100 R C 0.602 176.886 176.300 -0.027 0.000 1.059 100 R CA 0.232 56.317 56.100 -0.026 0.000 0.981 100 R CB 0.435 30.713 30.300 -0.036 0.000 0.972 100 R HN 0.332 nan 8.270 nan 0.000 0.437 101 G N 1.501 110.289 108.800 -0.019 0.000 2.537 101 G HA2 0.421 4.380 3.960 -0.001 0.000 0.273 101 G HA3 0.421 4.380 3.960 -0.001 0.000 0.273 101 G C -0.280 174.600 174.900 -0.032 0.000 1.189 101 G CA -0.627 44.464 45.100 -0.015 0.000 0.881 101 G HN 0.704 nan 8.290 nan 0.000 0.535 102 A N -0.504 122.292 122.820 -0.041 0.000 2.445 102 A HA 0.499 4.818 4.320 -0.001 0.000 0.242 102 A C -0.105 177.420 177.584 -0.098 0.000 1.075 102 A CA -0.050 51.925 52.037 -0.104 0.000 0.777 102 A CB 0.552 19.471 19.000 -0.134 0.000 1.013 102 A HN 0.948 nan 8.150 nan 0.000 0.493 103 V N 4.422 124.245 119.914 -0.151 0.000 2.443 103 V HA 0.278 4.397 4.120 -0.001 0.000 0.293 103 V C -0.425 175.612 176.094 -0.095 0.000 1.021 103 V CA -0.612 61.661 62.300 -0.045 0.000 0.848 103 V CB 1.212 33.065 31.823 0.050 0.000 0.998 103 V HN 0.932 nan 8.190 nan 0.000 0.424 104 H N 3.170 122.296 119.070 0.095 0.000 2.502 104 H HA 0.627 5.183 4.556 -0.001 0.000 0.327 104 H C -0.722 174.683 175.328 0.129 0.000 1.099 104 H CA -0.205 55.902 56.048 0.099 0.000 1.323 104 H CB 2.304 32.099 29.762 0.054 0.000 1.450 104 H HN 0.389 nan 8.280 nan 0.000 0.502 105 V N 3.965 124.025 119.914 0.243 0.000 2.656 105 V HA 0.269 4.389 4.120 -0.001 0.000 0.307 105 V C -0.231 175.944 176.094 0.135 0.000 1.051 105 V CA -0.763 61.648 62.300 0.186 0.000 0.893 105 V CB 2.365 34.280 31.823 0.155 0.000 0.999 105 V HN 0.449 nan 8.190 nan 0.000 0.426 106 V N 4.606 124.575 119.914 0.092 0.000 2.577 106 V HA 0.420 4.540 4.120 -0.001 0.000 0.303 106 V C -0.400 175.685 176.094 -0.016 0.000 1.042 106 V CA -0.657 61.646 62.300 0.006 0.000 0.872 106 V CB 2.296 34.114 31.823 -0.008 0.000 0.998 106 V HN 0.607 nan 8.190 nan 0.000 0.423 107 V N 5.201 124.999 119.914 -0.193 0.000 2.368 107 V HA 0.595 4.715 4.120 -0.001 0.000 0.266 107 V C 0.796 176.823 176.094 -0.111 0.000 1.045 107 V CA 0.600 62.743 62.300 -0.261 0.000 0.899 107 V CB 0.746 32.159 31.823 -0.684 0.000 1.006 107 V HN 1.069 nan 8.190 nan 0.000 0.470 108 A N 4.888 127.742 122.820 0.057 0.000 3.909 108 A HA 0.469 4.788 4.320 -0.001 0.000 0.180 108 A C 0.481 178.121 177.584 0.094 0.000 1.812 108 A CA -0.268 51.840 52.037 0.118 0.000 1.557 108 A CB -0.271 18.925 19.000 0.326 0.000 1.216 108 A HN 0.691 nan 8.150 nan 0.000 0.386 109 E N -0.078 120.230 120.200 0.180 0.000 2.414 109 E HA 0.441 4.791 4.350 -0.001 0.000 0.263 109 E C -0.319 176.279 176.600 -0.003 0.000 1.000 109 E CA 0.817 57.331 56.400 0.190 0.000 0.914 109 E CB 0.567 30.505 29.700 0.396 0.000 0.948 109 E HN 0.506 nan 8.360 nan 0.000 0.444 110 T N 1.371 115.741 114.554 -0.307 0.000 3.128 110 T HA 0.171 4.520 4.350 -0.001 0.000 0.363 110 T C -1.424 172.820 174.700 -0.760 0.000 1.610 110 T CA -0.751 60.852 62.100 -0.828 0.000 1.126 110 T CB 0.600 69.182 68.868 -0.476 0.000 1.416 110 T HN 0.528 nan 8.240 nan 0.000 0.480 111 D N 2.238 122.166 120.400 -0.788 0.000 2.431 111 D HA 0.138 4.778 4.640 -0.001 0.000 0.213 111 D C 0.941 177.233 176.300 -0.012 0.000 1.130 111 D CA -0.085 53.761 54.000 -0.257 0.000 0.834 111 D CB -0.447 40.363 40.800 0.016 0.000 0.985 111 D HN 0.768 nan 8.370 nan 0.000 0.504 112 Y N 0.252 120.604 120.300 0.087 0.000 3.666 112 Y HA -0.410 4.139 4.550 -0.002 0.000 0.412 112 Y C 1.635 177.586 175.900 0.084 0.000 1.125 112 Y CA 2.032 60.262 58.100 0.217 0.000 2.428 112 Y CB -1.528 37.005 38.460 0.121 0.000 0.885 112 Y HN 0.194 nan 8.280 nan 0.000 0.504 113 Q N -0.482 119.425 119.800 0.178 0.000 2.384 113 Q HA 0.107 4.447 4.340 -0.001 0.000 0.207 113 Q C 1.815 177.836 176.000 0.036 0.000 0.904 113 Q CA 1.052 56.890 55.803 0.057 0.000 0.933 113 Q CB 0.540 29.323 28.738 0.075 0.000 1.077 113 Q HN 0.661 nan 8.270 nan 0.000 0.522 114 S N -0.922 114.865 115.700 0.145 0.000 2.874 114 S HA 0.174 4.644 4.470 -0.001 0.000 0.271 114 S C 0.003 174.861 174.600 0.430 0.000 1.061 114 S CA -0.611 57.720 58.200 0.219 0.000 1.029 114 S CB 0.149 63.506 63.200 0.262 0.000 0.925 114 S HN 0.324 nan 8.310 nan 0.000 0.459 115 F N 0.921 121.079 119.950 0.347 0.000 2.643 115 F HA 0.964 5.490 4.527 -0.001 0.000 0.314 115 F C -1.170 174.762 175.800 0.220 0.000 1.096 115 F CA -0.902 57.298 58.000 0.332 0.000 0.953 115 F CB 1.299 40.397 39.000 0.164 0.000 1.345 115 F HN 0.321 nan 8.300 nan 0.000 0.468 116 A N 1.595 124.445 122.820 0.050 0.000 2.488 116 A HA 0.672 4.992 4.320 -0.001 0.000 0.295 116 A C -2.219 175.426 177.584 0.102 0.000 1.045 116 A CA -0.724 51.205 52.037 -0.180 0.000 0.703 116 A CB 1.455 20.100 19.000 -0.592 0.000 1.271 116 A HN 0.935 nan 8.150 nan 0.000 0.400 117 V N 3.247 123.252 119.914 0.151 0.000 2.357 117 V HA 0.514 4.633 4.120 -0.001 0.000 0.284 117 V C -0.761 175.384 176.094 0.085 0.000 1.018 117 V CA -0.318 62.076 62.300 0.157 0.000 0.841 117 V CB 0.952 32.931 31.823 0.259 0.000 0.991 117 V HN 0.730 nan 8.190 nan 0.000 0.437 118 L N 5.444 126.691 121.223 0.041 0.000 2.334 118 L HA 0.612 4.951 4.340 -0.001 0.000 0.276 118 L C -0.802 176.062 176.870 -0.010 0.000 1.014 118 L CA -0.365 54.505 54.840 0.050 0.000 0.815 118 L CB 1.694 43.780 42.059 0.045 0.000 1.268 118 L HN 0.461 nan 8.230 nan 0.000 0.428 119 Y N 2.912 123.245 120.300 0.055 0.000 2.377 119 Y HA 0.710 5.259 4.550 -0.000 0.000 0.339 119 Y C -0.620 175.323 175.900 0.071 0.000 1.011 119 Y CA -0.659 57.484 58.100 0.071 0.000 1.093 119 Y CB 1.685 40.176 38.460 0.052 0.000 1.201 119 Y HN 0.272 nan 8.280 nan 0.000 0.455 120 L N 2.590 123.945 121.223 0.221 0.000 2.381 120 L HA 0.540 4.880 4.340 -0.001 0.000 0.268 120 L C -0.712 176.264 176.870 0.176 0.000 0.997 120 L CA -0.815 54.133 54.840 0.180 0.000 0.818 120 L CB 2.298 44.441 42.059 0.139 0.000 1.310 120 L HN 0.610 nan 8.230 nan 0.000 0.416 121 E N 2.765 123.075 120.200 0.183 0.000 2.275 121 E HA 0.610 4.960 4.350 -0.001 0.000 0.270 121 E C -1.381 175.323 176.600 0.173 0.000 0.882 121 E CA -0.826 55.671 56.400 0.161 0.000 0.758 121 E CB 1.949 31.731 29.700 0.137 0.000 1.195 121 E HN 0.526 nan 8.360 nan 0.000 0.419 122 R N 3.106 123.680 120.500 0.123 0.000 2.515 122 R HA 0.508 4.847 4.340 -0.001 0.000 0.291 122 R C -0.869 175.477 176.300 0.076 0.000 1.046 122 R CA 0.469 56.630 56.100 0.102 0.000 0.914 122 R CB 1.467 31.809 30.300 0.071 0.000 1.191 122 R HN 0.721 nan 8.270 nan 0.000 0.435 123 A N 2.719 125.583 122.820 0.074 0.000 2.832 123 A HA -0.179 4.140 4.320 -0.001 0.000 0.280 123 A C 1.063 178.670 177.584 0.038 0.000 1.464 123 A CA 1.625 53.691 52.037 0.048 0.000 0.804 123 A CB -2.144 16.876 19.000 0.034 0.000 1.020 123 A HN 1.948 nan 8.150 nan 0.000 0.563 124 G N -2.885 105.941 108.800 0.043 0.000 2.179 124 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.260 124 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.260 124 G C -0.084 174.834 174.900 0.029 0.000 0.977 124 G CA 0.794 45.907 45.100 0.022 0.000 0.641 124 G HN 1.388 nan 8.290 nan 0.000 0.533 125 Q N -0.092 119.735 119.800 0.046 0.000 2.331 125 Q HA 0.626 4.965 4.340 -0.001 0.000 0.257 125 Q C -0.056 175.990 176.000 0.076 0.000 0.957 125 Q CA -0.619 55.216 55.803 0.053 0.000 0.923 125 Q CB 1.858 30.625 28.738 0.049 0.000 1.212 125 Q HN 0.407 nan 8.270 nan 0.000 0.443 126 L N 1.804 123.079 121.223 0.086 0.000 2.312 126 L HA 0.431 4.771 4.340 -0.001 0.000 0.281 126 L C -0.477 176.472 176.870 0.132 0.000 1.070 126 L CA 0.417 55.332 54.840 0.125 0.000 0.805 126 L CB 1.314 43.459 42.059 0.142 0.000 1.174 126 L HN 0.458 nan 8.230 nan 0.000 0.434 127 S N 2.569 118.357 115.700 0.146 0.000 2.599 127 S HA 0.843 5.313 4.470 -0.001 0.000 0.287 127 S C -1.324 173.319 174.600 0.073 0.000 1.105 127 S CA -0.626 57.640 58.200 0.110 0.000 0.899 127 S CB 2.174 65.432 63.200 0.098 0.000 1.100 127 S HN 0.400 nan 8.310 nan 0.000 0.482 128 V N 2.016 121.939 119.914 0.015 0.000 2.638 128 V HA 0.564 4.684 4.120 -0.001 0.000 0.306 128 V C -0.754 175.404 176.094 0.107 0.000 1.052 128 V CA -0.805 61.427 62.300 -0.114 0.000 0.885 128 V CB 1.771 33.434 31.823 -0.265 0.000 0.999 128 V HN 0.749 nan 8.190 nan 0.000 0.424 129 K N 3.532 123.950 120.400 0.030 0.000 2.371 129 K HA 0.716 5.035 4.320 -0.001 0.000 0.251 129 K C -1.565 174.892 176.600 -0.239 0.000 0.934 129 K CA -0.919 55.312 56.287 -0.092 0.000 0.798 129 K CB 2.898 35.343 32.500 -0.090 0.000 1.204 129 K HN 0.481 nan 8.250 nan 0.000 0.427 130 L N 3.188 124.020 121.223 -0.651 0.000 2.305 130 L HA 0.451 4.791 4.340 -0.001 0.000 0.284 130 L C -1.688 174.895 176.870 -0.478 0.000 1.013 130 L CA -0.233 54.246 54.840 -0.603 0.000 0.819 130 L CB 0.480 41.856 42.059 -1.138 0.000 1.227 130 L HN 0.492 nan 8.230 nan 0.000 0.417 131 Y N 3.446 123.677 120.300 -0.115 0.000 2.509 131 Y HA 0.848 5.397 4.550 -0.001 0.000 0.341 131 Y C 0.172 176.207 175.900 0.225 0.000 1.038 131 Y CA -0.372 57.736 58.100 0.014 0.000 1.089 131 Y CB 2.244 40.652 38.460 -0.086 0.000 1.241 131 Y HN 0.756 nan 8.280 nan 0.000 0.468 132 A N 1.855 124.977 122.820 0.504 0.000 2.498 132 A HA 0.616 4.935 4.320 -0.001 0.000 0.298 132 A C 0.260 178.019 177.584 0.292 0.000 1.075 132 A CA -0.871 51.427 52.037 0.434 0.000 0.714 132 A CB 1.631 20.764 19.000 0.222 0.000 1.299 132 A HN 0.774 nan 8.150 nan 0.000 0.407 133 R N 0.408 120.934 120.500 0.043 0.000 2.115 133 R HA 0.048 4.388 4.340 -0.001 0.000 0.226 133 R C 0.459 176.657 176.300 -0.170 0.000 1.100 133 R CA 1.597 57.517 56.100 -0.301 0.000 0.980 133 R CB -0.433 29.636 30.300 -0.385 0.000 0.875 133 R HN 0.969 nan 8.270 nan 0.000 0.445 134 S N -1.152 114.509 115.700 -0.066 0.000 2.588 134 S HA 0.556 5.026 4.470 -0.001 0.000 0.269 134 S C -0.706 173.888 174.600 -0.010 0.000 1.157 134 S CA -1.057 57.102 58.200 -0.068 0.000 0.824 134 S CB 1.674 64.833 63.200 -0.069 0.000 1.126 134 S HN 0.003 nan 8.310 nan 0.000 0.464 135 L N 1.673 122.888 121.223 -0.013 0.000 2.330 135 L HA 0.708 5.047 4.340 -0.001 0.000 0.271 135 L C -1.900 174.992 176.870 0.037 0.000 1.013 135 L CA -1.777 53.083 54.840 0.033 0.000 0.816 135 L CB 1.085 43.178 42.059 0.057 0.000 1.287 135 L HN 0.666 nan 8.230 nan 0.000 0.435 136 P HA 0.320 nan 4.420 nan 0.000 0.281 136 P C -0.786 176.552 177.300 0.064 0.000 1.264 136 P CA -0.486 62.653 63.100 0.065 0.000 0.824 136 P CB 1.564 33.300 31.700 0.060 0.000 1.092 137 V N -0.978 118.981 119.914 0.074 0.000 3.003 137 V HA 0.371 4.490 4.120 -0.001 0.000 0.305 137 V C 0.663 176.787 176.094 0.050 0.000 1.078 137 V CA -0.663 61.682 62.300 0.074 0.000 1.083 137 V CB 0.216 32.084 31.823 0.074 0.000 1.039 137 V HN 0.786 nan 8.190 nan 0.000 0.481 138 S N 1.297 117.018 115.700 0.035 0.000 2.579 138 S HA 0.124 4.594 4.470 -0.001 0.000 0.275 138 S C 0.555 175.158 174.600 0.005 0.000 1.345 138 S CA 0.075 58.284 58.200 0.016 0.000 1.031 138 S CB 0.833 64.035 63.200 0.004 0.000 0.892 138 S HN 0.806 nan 8.310 nan 0.000 0.529 139 D N 1.728 122.133 120.400 0.009 0.000 2.123 139 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 139 D C 2.315 178.615 176.300 -0.001 0.000 0.992 139 D CA 1.907 55.914 54.000 0.012 0.000 0.833 139 D CB -0.766 40.040 40.800 0.010 0.000 0.954 139 D HN 0.745 nan 8.370 nan 0.000 0.455 140 S N 0.073 115.760 115.700 -0.021 0.000 2.368 140 S HA -0.131 4.339 4.470 -0.001 0.000 0.225 140 S C 2.221 176.770 174.600 -0.086 0.000 1.030 140 S CA 1.037 59.212 58.200 -0.041 0.000 0.999 140 S CB -0.714 62.459 63.200 -0.044 0.000 0.844 140 S HN 0.114 nan 8.310 nan 0.000 0.459 141 V N 1.682 121.510 119.914 -0.143 0.000 2.358 141 V HA -0.061 4.059 4.120 -0.001 0.000 0.246 141 V C 2.508 178.563 176.094 -0.065 0.000 1.047 141 V CA 1.623 63.768 62.300 -0.259 0.000 1.035 141 V CB -0.884 30.711 31.823 -0.381 0.000 0.658 141 V HN 0.453 nan 8.190 nan 0.000 0.452 142 L N 0.298 121.531 121.223 0.016 0.000 2.012 142 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 142 L C 2.538 179.509 176.870 0.168 0.000 1.073 142 L CA 2.274 57.194 54.840 0.133 0.000 0.748 142 L CB -0.835 41.304 42.059 0.133 0.000 0.891 142 L HN 0.294 nan 8.230 nan 0.000 0.431 143 S N -0.219 115.531 115.700 0.083 0.000 2.382 143 S HA -0.119 4.350 4.470 -0.001 0.000 0.228 143 S C 1.916 176.542 174.600 0.043 0.000 1.027 143 S CA 1.050 59.285 58.200 0.059 0.000 0.991 143 S CB -1.047 62.168 63.200 0.025 0.000 0.823 143 S HN 0.706 nan 8.310 nan 0.000 0.469 144 G N 0.973 109.789 108.800 0.027 0.000 2.418 144 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 144 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 144 G C 1.236 176.176 174.900 0.066 0.000 1.158 144 G CA 0.802 45.913 45.100 0.018 0.000 0.771 144 G HN 0.506 nan 8.290 nan 0.000 0.545 145 F N 1.787 121.714 119.950 -0.039 0.000 2.095 145 F HA -0.047 4.479 4.527 -0.001 0.000 0.298 145 F C 2.589 178.375 175.800 -0.024 0.000 1.104 145 F CA 2.086 60.069 58.000 -0.028 0.000 1.232 145 F CB -0.384 38.599 39.000 -0.028 0.000 0.987 145 F HN 0.283 nan 8.300 nan 0.000 0.475 146 E N -0.411 119.694 120.200 -0.158 0.000 2.118 146 E HA -0.312 4.037 4.350 -0.001 0.000 0.195 146 E C 2.097 178.566 176.600 -0.217 0.000 0.992 146 E CA 1.355 57.601 56.400 -0.256 0.000 0.804 146 E CB -0.302 29.387 29.700 -0.020 0.000 0.741 146 E HN 0.426 nan 8.360 nan 0.000 0.458 147 Q N 0.847 120.576 119.800 -0.118 0.000 2.084 147 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 147 Q C 1.901 177.840 176.000 -0.102 0.000 0.978 147 Q CA 1.459 57.211 55.803 -0.085 0.000 0.844 147 Q CB 0.116 28.832 28.738 -0.036 0.000 0.898 147 Q HN 0.010 nan 8.270 nan 0.000 0.426 148 R N -0.474 119.960 120.500 -0.111 0.000 2.092 148 R HA -0.011 4.329 4.340 -0.001 0.000 0.231 148 R C 2.282 178.503 176.300 -0.131 0.000 1.119 148 R CA 1.103 57.170 56.100 -0.055 0.000 0.970 148 R CB -1.089 29.229 30.300 0.031 0.000 0.864 148 R HN 0.247 nan 8.270 nan 0.000 0.440 149 V N 2.061 121.774 119.914 -0.335 0.000 2.295 149 V HA -0.299 3.821 4.120 -0.001 0.000 0.246 149 V C 2.565 178.554 176.094 -0.175 0.000 1.049 149 V CA 2.255 64.362 62.300 -0.322 0.000 1.024 149 V CB -0.634 30.881 31.823 -0.514 0.000 0.648 149 V HN 0.379 nan 8.190 nan 0.000 0.447 150 Q N 0.370 120.066 119.800 -0.172 0.000 2.224 150 Q HA -0.205 4.134 4.340 -0.001 0.000 0.203 150 Q C 1.970 177.861 176.000 -0.182 0.000 0.970 150 Q CA 2.048 57.766 55.803 -0.142 0.000 0.865 150 Q CB -0.541 28.125 28.738 -0.119 0.000 0.922 150 Q HN 0.575 nan 8.270 nan 0.000 0.445 151 E N 0.418 120.527 120.200 -0.151 0.000 2.274 151 E HA -0.005 4.344 4.350 -0.001 0.000 0.194 151 E C 0.873 177.367 176.600 -0.176 0.000 0.996 151 E CA 0.921 57.218 56.400 -0.173 0.000 0.840 151 E CB -0.022 29.639 29.700 -0.066 0.000 0.772 151 E HN 0.519 nan 8.360 nan 0.000 0.491 152 A N -0.017 122.777 122.820 -0.044 0.000 2.302 152 A HA 0.051 4.370 4.320 -0.001 0.000 0.219 152 A C -0.339 177.359 177.584 0.189 0.000 1.243 152 A CA 0.317 52.429 52.037 0.126 0.000 0.856 152 A CB -0.615 18.487 19.000 0.170 0.000 0.893 152 A HN 0.423 nan 8.150 nan 0.000 0.491 153 H N -2.425 116.649 119.070 0.006 0.000 2.862 153 H HA -0.133 4.422 4.556 -0.001 0.000 0.290 153 H C -0.468 174.858 175.328 -0.004 0.000 1.211 153 H CA 0.915 56.963 56.048 -0.000 0.000 1.140 153 H CB -2.261 27.505 29.762 0.006 0.000 1.341 153 H HN 0.477 nan 8.280 nan 0.000 0.392 154 L N 0.352 121.594 121.223 0.032 0.000 2.342 154 L HA 0.540 4.880 4.340 -0.001 0.000 0.271 154 L C 1.003 177.853 176.870 -0.034 0.000 1.008 154 L CA -0.518 54.328 54.840 0.012 0.000 0.818 154 L CB 1.873 43.931 42.059 -0.002 0.000 1.296 154 L HN 0.328 nan 8.230 nan 0.000 0.427 155 T N -3.006 111.530 114.554 -0.029 0.000 2.862 155 T HA 0.191 4.541 4.350 -0.001 0.000 0.276 155 T C 0.939 175.595 174.700 -0.074 0.000 0.974 155 T CA -0.451 61.621 62.100 -0.046 0.000 0.966 155 T CB 1.193 70.043 68.868 -0.031 0.000 1.072 155 T HN 0.793 nan 8.240 nan 0.000 0.538 156 E N 0.121 120.283 120.200 -0.064 0.000 2.153 156 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 156 E C 0.780 177.324 176.600 -0.093 0.000 0.988 156 E CA 1.210 57.575 56.400 -0.058 0.000 0.811 156 E CB -0.297 29.389 29.700 -0.022 0.000 0.746 156 E HN 0.588 nan 8.360 nan 0.000 0.466 157 D N 0.692 121.030 120.400 -0.104 0.000 2.349 157 D HA -0.022 4.617 4.640 -0.001 0.000 0.224 157 D C 0.844 176.981 176.300 -0.272 0.000 1.029 157 D CA 0.522 54.425 54.000 -0.161 0.000 0.879 157 D CB 0.254 40.997 40.800 -0.095 0.000 0.906 157 D HN 0.380 nan 8.370 nan 0.000 0.528 158 Q N -0.117 119.550 119.800 -0.221 0.000 2.188 158 Q HA 0.279 4.619 4.340 -0.001 0.000 0.212 158 Q C 0.034 175.894 176.000 -0.234 0.000 0.846 158 Q CA -0.042 55.660 55.803 -0.169 0.000 0.989 158 Q CB 1.339 30.082 28.738 0.008 0.000 1.114 158 Q HN 0.200 nan 8.270 nan 0.000 0.488 159 I N 0.978 121.293 120.570 -0.426 0.000 2.354 159 I HA 0.303 4.473 4.170 -0.001 0.000 0.292 159 I C -0.897 174.852 176.117 -0.614 0.000 0.989 159 I CA -0.728 60.364 61.300 -0.348 0.000 1.188 159 I CB 0.907 38.719 38.000 -0.313 0.000 1.342 159 I HN -0.069 nan 8.210 nan 0.000 0.457 160 F N 5.821 125.666 119.950 -0.177 0.000 2.427 160 F HA 0.423 4.949 4.527 -0.001 0.000 0.348 160 F C -0.458 175.203 175.800 -0.231 0.000 1.125 160 F CA -0.745 57.146 58.000 -0.181 0.000 0.989 160 F CB 0.696 39.571 39.000 -0.208 0.000 1.165 160 F HN 0.235 nan 8.300 nan 0.000 0.442 161 Y N 2.941 123.271 120.300 0.050 0.000 2.327 161 Y HA 0.428 4.977 4.550 -0.001 0.000 0.336 161 Y C -0.125 175.760 175.900 -0.025 0.000 1.035 161 Y CA -0.809 57.347 58.100 0.093 0.000 1.165 161 Y CB 0.453 38.948 38.460 0.058 0.000 1.181 161 Y HN 0.370 nan 8.280 nan 0.000 0.494 162 F N 3.441 123.451 119.950 0.099 0.000 2.370 162 F HA 0.462 4.989 4.527 -0.001 0.000 0.324 162 F C -1.665 174.111 175.800 -0.040 0.000 1.116 162 F CA -2.616 55.378 58.000 -0.009 0.000 1.123 162 F CB 0.022 38.975 39.000 -0.077 0.000 1.238 162 F HN 0.352 nan 8.300 nan 0.000 0.536 163 P HA 0.083 nan 4.420 nan 0.000 0.269 163 P C -0.446 176.806 177.300 -0.080 0.000 1.215 163 P CA -0.159 62.803 63.100 -0.230 0.000 0.780 163 P CB 0.478 31.748 31.700 -0.717 0.000 0.898 164 K N 1.355 121.816 120.400 0.102 0.000 2.520 164 K HA 0.130 4.450 4.320 -0.001 0.000 0.205 164 K C -0.269 176.613 176.600 0.470 0.000 1.035 164 K CA 0.001 56.484 56.287 0.328 0.000 1.188 164 K CB -0.329 32.339 32.500 0.281 0.000 0.894 164 K HN 0.548 nan 8.250 nan 0.000 0.497 165 Y N -5.069 115.352 120.300 0.202 0.000 2.725 165 Y HA 0.494 5.043 4.550 -0.001 0.000 0.333 165 Y C 0.434 176.296 175.900 -0.063 0.000 1.242 165 Y CA -0.954 57.254 58.100 0.179 0.000 1.059 165 Y CB 0.608 39.137 38.460 0.115 0.000 1.306 165 Y HN -0.030 nan 8.280 nan 0.000 0.454 166 G N -0.100 108.796 108.800 0.160 0.000 2.132 166 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.234 166 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.234 166 G C -0.644 174.182 174.900 -0.124 0.000 0.989 166 G CA -0.124 44.960 45.100 -0.026 0.000 0.676 166 G HN 0.616 nan 8.290 nan 0.000 0.522 167 F N 0.291 120.285 119.950 0.074 0.000 2.378 167 F HA 0.679 5.205 4.527 -0.001 0.000 0.319 167 F C 1.394 177.218 175.800 0.040 0.000 1.155 167 F CA 0.107 58.142 58.000 0.058 0.000 1.157 167 F CB 1.173 40.203 39.000 0.049 0.000 1.252 167 F HN 0.621 nan 8.300 nan 0.000 0.550 168 c N -0.146 118.591 118.600 0.229 0.000 3.285 168 c HA 0.707 5.276 4.570 -0.001 0.000 0.325 168 c C -0.665 173.345 174.090 -0.134 0.000 1.304 168 c CA -0.828 55.539 56.329 0.064 0.000 1.319 168 c CB 1.377 43.933 42.510 0.076 0.000 1.640 168 c HN 1.029 nan 8.230 nan 0.000 0.477 169 E N 0.884 120.838 120.200 -0.410 0.000 3.313 169 E HA 0.560 4.909 4.350 -0.001 0.000 0.164 169 E C -0.494 175.427 176.600 -1.132 0.000 0.947 169 E CA 0.027 55.698 56.400 -1.214 0.000 1.390 169 E CB 0.591 29.854 29.700 -0.727 0.000 1.058 169 E HN 1.660 nan 8.360 nan 0.000 0.436 170 A N 0.611 123.122 122.820 -0.514 0.000 2.512 170 A HA 0.761 5.080 4.320 -0.001 0.000 0.294 170 A C -1.225 176.392 177.584 0.056 0.000 1.054 170 A CA -0.165 51.795 52.037 -0.127 0.000 0.756 170 A CB 1.454 20.401 19.000 -0.089 0.000 1.293 170 A HN 0.448 nan 8.150 nan 0.000 0.395 171 A N 2.303 125.231 122.820 0.180 0.000 2.401 171 A HA 0.821 5.141 4.320 -0.001 0.000 0.310 171 A C -0.415 177.227 177.584 0.096 0.000 1.075 171 A CA -0.267 51.848 52.037 0.130 0.000 0.746 171 A CB 0.819 19.933 19.000 0.189 0.000 1.277 171 A HN 1.158 nan 8.150 nan 0.000 0.425 172 D N 0.258 120.711 120.400 0.089 0.000 2.383 172 D HA 0.177 4.816 4.640 -0.001 0.000 0.248 172 D C 1.235 177.550 176.300 0.026 0.000 1.170 172 D CA 0.019 54.071 54.000 0.086 0.000 0.977 172 D CB 0.341 41.242 40.800 0.169 0.000 1.120 172 D HN 0.633 nan 8.370 nan 0.000 0.481 173 Q N -0.512 119.215 119.800 -0.123 0.000 2.308 173 Q HA -0.186 4.153 4.340 -0.001 0.000 0.209 173 Q C 1.027 176.797 176.000 -0.384 0.000 0.985 173 Q CA 1.282 56.911 55.803 -0.289 0.000 0.881 173 Q CB -0.592 27.880 28.738 -0.443 0.000 0.917 173 Q HN 0.573 nan 8.270 nan 0.000 0.443 174 F N 0.118 119.991 119.950 -0.129 0.000 2.789 174 F HA 0.100 4.626 4.527 -0.001 0.000 0.300 174 F C 1.118 176.513 175.800 -0.676 0.000 1.132 174 F CA 0.330 58.128 58.000 -0.337 0.000 1.404 174 F CB 0.351 39.122 39.000 -0.382 0.000 1.114 174 F HN 0.198 nan 8.300 nan 0.000 0.584 175 H N -0.719 118.288 119.070 -0.105 0.000 2.549 175 H HA 0.369 4.924 4.556 -0.001 0.000 0.253 175 H C -0.694 174.617 175.328 -0.028 0.000 1.170 175 H CA 0.078 55.941 56.048 -0.308 0.000 0.943 175 H CB 0.404 29.726 29.762 -0.733 0.000 1.849 175 H HN -0.132 nan 8.280 nan 0.000 0.603 176 V N 2.505 122.460 119.914 0.068 0.000 2.384 176 V HA 0.147 4.266 4.120 -0.001 0.000 0.287 176 V C -0.222 175.918 176.094 0.077 0.000 1.020 176 V CA -0.801 61.544 62.300 0.074 0.000 0.850 176 V CB 2.438 34.273 31.823 0.020 0.000 0.987 176 V HN 0.129 nan 8.190 nan 0.000 0.436 177 L N 4.752 126.030 121.223 0.092 0.000 2.277 177 L HA 0.554 4.893 4.340 -0.001 0.000 0.284 177 L C -0.225 176.658 176.870 0.021 0.000 1.028 177 L CA 0.242 55.123 54.840 0.069 0.000 0.835 177 L CB 1.081 43.194 42.059 0.090 0.000 1.215 177 L HN 0.626 nan 8.230 nan 0.000 0.425 178 D N 4.073 124.479 120.400 0.009 0.000 2.347 178 D HA 0.139 4.778 4.640 -0.001 0.000 0.235 178 D C -0.155 176.138 176.300 -0.011 0.000 1.149 178 D CA 0.024 54.020 54.000 -0.006 0.000 0.850 178 D CB 0.975 41.771 40.800 -0.007 0.000 1.061 178 D HN 0.677 nan 8.370 nan 0.000 0.487 179 E N 2.029 122.216 120.200 -0.021 0.000 2.496 179 E HA 0.150 4.500 4.350 -0.001 0.000 0.200 179 E C 0.091 176.665 176.600 -0.042 0.000 1.016 179 E CA -0.281 56.099 56.400 -0.034 0.000 0.962 179 E CB 1.241 30.913 29.700 -0.048 0.000 1.071 179 E HN 0.240 nan 8.360 nan 0.000 0.457 180 V N 0.000 119.897 119.914 -0.029 0.000 2.409 180 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 180 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 180 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556