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 2vi5_1_B DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.296 176.300 -0.007 0.000 2.045 14 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 14 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 15 A N 1.639 124.456 122.820 -0.004 0.000 2.585 15 A HA 0.367 4.686 4.320 -0.001 0.000 0.281 15 A C 1.135 178.719 177.584 0.000 0.000 0.945 15 A CA 0.526 52.562 52.037 -0.003 0.000 1.031 15 A CB -0.302 18.699 19.000 0.001 0.000 1.221 15 A HN 0.503 nan 8.150 nan 0.000 0.496 16 S N -1.142 114.557 115.700 -0.002 0.000 2.423 16 S HA -0.020 4.449 4.470 -0.001 0.000 0.231 16 S C 1.737 176.338 174.600 0.002 0.000 1.014 16 S CA 1.426 59.627 58.200 0.001 0.000 0.965 16 S CB -0.364 62.835 63.200 -0.001 0.000 0.785 16 S HN 0.766 nan 8.310 nan 0.000 0.495 17 G N 0.884 109.683 108.800 -0.003 0.000 2.623 17 G HA2 0.187 4.146 3.960 -0.001 0.000 0.214 17 G HA3 0.187 4.146 3.960 -0.001 0.000 0.214 17 G C 0.436 175.338 174.900 0.004 0.000 1.138 17 G CA 0.335 45.433 45.100 -0.003 0.000 0.794 17 G HN 0.508 nan 8.290 nan 0.000 0.535 18 V N 1.000 120.920 119.914 0.009 0.000 2.637 18 V HA 0.416 4.536 4.120 -0.001 0.000 0.296 18 V C -0.113 176.005 176.094 0.041 0.000 1.046 18 V CA -0.802 61.510 62.300 0.021 0.000 1.066 18 V CB 0.578 32.412 31.823 0.018 0.000 0.968 18 V HN 0.321 nan 8.190 nan 0.000 0.483 19 R N 5.748 126.286 120.500 0.063 0.000 2.196 19 R HA 0.511 4.850 4.340 -0.001 0.000 0.340 19 R C -0.817 175.600 176.300 0.194 0.000 1.043 19 R CA -0.484 55.694 56.100 0.129 0.000 0.883 19 R CB 1.112 31.465 30.300 0.087 0.000 1.078 19 R HN 0.667 nan 8.270 nan 0.000 0.462 20 L N 2.502 123.812 121.223 0.146 0.000 2.307 20 L HA 0.671 5.010 4.340 -0.001 0.000 0.284 20 L C -0.819 175.958 176.870 -0.154 0.000 1.023 20 L CA -0.294 54.561 54.840 0.025 0.000 0.810 20 L CB 1.679 43.740 42.059 0.003 0.000 1.231 20 L HN 0.706 nan 8.230 nan 0.000 0.423 21 A N 6.016 128.633 122.820 -0.339 0.000 2.350 21 A HA 0.847 5.166 4.320 -0.001 0.000 0.324 21 A C -0.936 176.522 177.584 -0.211 0.000 1.118 21 A CA -0.514 51.226 52.037 -0.495 0.000 0.783 21 A CB 0.811 19.319 19.000 -0.820 0.000 1.236 21 A HN 0.679 nan 8.150 nan 0.000 0.457 22 I N 2.071 122.549 120.570 -0.153 0.000 2.439 22 I HA 0.389 4.558 4.170 -0.001 0.000 0.285 22 I C -0.662 175.420 176.117 -0.060 0.000 1.021 22 I CA -0.832 60.420 61.300 -0.080 0.000 1.091 22 I CB 1.917 39.887 38.000 -0.050 0.000 1.242 22 I HN 0.377 nan 8.210 nan 0.000 0.439 23 V N 6.476 126.365 119.914 -0.042 0.000 2.370 23 V HA 0.862 4.982 4.120 -0.001 0.000 0.283 23 V C -0.261 175.832 176.094 -0.002 0.000 1.023 23 V CA -0.056 62.232 62.300 -0.020 0.000 0.857 23 V CB 1.324 33.137 31.823 -0.017 0.000 0.985 23 V HN 0.810 nan 8.190 nan 0.000 0.443 24 A N 5.314 128.140 122.820 0.010 0.000 2.343 24 A HA 0.812 5.131 4.320 -0.001 0.000 0.308 24 A C 0.121 177.731 177.584 0.044 0.000 1.092 24 A CA -0.089 51.963 52.037 0.026 0.000 0.751 24 A CB 1.540 20.555 19.000 0.025 0.000 1.203 24 A HN 1.376 nan 8.150 nan 0.000 0.452 25 S N 1.572 117.310 115.700 0.063 0.000 2.617 25 S HA 0.427 4.896 4.470 -0.001 0.000 0.259 25 S C 0.675 175.346 174.600 0.118 0.000 1.301 25 S CA 0.338 58.596 58.200 0.097 0.000 0.984 25 S CB 1.110 64.378 63.200 0.113 0.000 0.954 25 S HN 0.688 nan 8.310 nan 0.000 0.572 26 S N -1.555 114.236 115.700 0.152 0.000 2.559 26 S HA 0.184 4.653 4.470 -0.001 0.000 0.226 26 S C -0.458 174.207 174.600 0.109 0.000 1.030 26 S CA -0.573 57.691 58.200 0.106 0.000 0.956 26 S CB -0.209 63.022 63.200 0.052 0.000 0.900 26 S HN 0.715 nan 8.310 nan 0.000 0.510 27 W N 5.161 126.449 121.300 -0.019 0.000 2.712 27 W HA 0.150 4.814 4.660 0.006 0.000 0.345 27 W C 0.229 176.696 176.519 -0.087 0.000 1.424 27 W CA 1.135 58.411 57.345 -0.116 0.000 1.375 27 W CB -0.533 28.873 29.460 -0.090 0.000 1.483 27 W HN 0.397 nan 8.180 nan 0.000 0.561 28 H N 1.897 121.041 119.070 0.123 0.000 3.215 28 H HA -0.131 4.424 4.556 -0.003 0.000 0.335 28 H C 1.357 176.718 175.328 0.054 0.000 1.360 28 H CA 0.388 56.491 56.048 0.092 0.000 1.283 28 H CB -1.463 28.389 29.762 0.149 0.000 1.425 28 H HN 0.728 nan 8.280 nan 0.000 0.455 29 G N 1.045 109.888 108.800 0.070 0.000 2.513 29 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.219 29 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.219 29 G C 1.627 176.560 174.900 0.056 0.000 1.160 29 G CA 1.284 46.411 45.100 0.045 0.000 0.767 29 G HN 0.500 nan 8.290 nan 0.000 0.571 30 K N 0.080 120.514 120.400 0.056 0.000 2.032 30 K HA -0.049 4.270 4.320 -0.001 0.000 0.209 30 K C 2.547 179.177 176.600 0.051 0.000 1.048 30 K CA 1.399 57.713 56.287 0.045 0.000 0.927 30 K CB -0.257 32.267 32.500 0.039 0.000 0.712 30 K HN 0.439 nan 8.250 nan 0.000 0.441 31 I N 0.360 120.974 120.570 0.072 0.000 2.353 31 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 31 I C 2.467 178.624 176.117 0.066 0.000 1.119 31 I CA 0.547 61.884 61.300 0.062 0.000 1.417 31 I CB -0.293 37.743 38.000 0.060 0.000 1.078 31 I HN 0.257 nan 8.210 nan 0.000 0.421 32 C N 0.824 120.178 119.300 0.089 0.000 2.440 32 C HA -0.141 4.318 4.460 -0.001 0.000 0.278 32 C C 2.457 177.477 174.990 0.050 0.000 1.295 32 C CA 0.861 59.926 59.018 0.079 0.000 1.738 32 C CB -0.911 26.888 27.740 0.098 0.000 1.987 32 C HN 0.513 nan 8.230 nan 0.000 0.492 33 D N 0.834 121.260 120.400 0.043 0.000 2.144 33 D HA -0.044 4.595 4.640 -0.001 0.000 0.200 33 D C 2.268 178.582 176.300 0.023 0.000 0.978 33 D CA 1.483 55.501 54.000 0.028 0.000 0.833 33 D CB -0.427 40.387 40.800 0.023 0.000 0.961 33 D HN 0.496 nan 8.370 nan 0.000 0.470 34 A N 0.714 123.550 122.820 0.026 0.000 1.898 34 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 34 A C 2.376 179.971 177.584 0.019 0.000 1.181 34 A CA 0.804 52.853 52.037 0.020 0.000 0.620 34 A CB -0.741 18.271 19.000 0.020 0.000 0.819 34 A HN 0.184 nan 8.150 nan 0.000 0.442 35 L N -1.078 120.159 121.223 0.024 0.000 2.046 35 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 35 L C 2.536 179.416 176.870 0.016 0.000 1.077 35 L CA 1.139 55.991 54.840 0.021 0.000 0.747 35 L CB -0.509 41.567 42.059 0.027 0.000 0.896 35 L HN 0.448 nan 8.230 nan 0.000 0.432 36 L N 0.189 121.423 121.223 0.017 0.000 2.093 36 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 36 L C 2.025 178.900 176.870 0.008 0.000 1.085 36 L CA 1.892 56.739 54.840 0.011 0.000 0.755 36 L CB -0.685 41.382 42.059 0.013 0.000 0.904 36 L HN 0.228 nan 8.230 nan 0.000 0.435 37 D N -0.862 119.544 120.400 0.010 0.000 2.104 37 D HA -0.154 4.485 4.640 -0.001 0.000 0.194 37 D C 2.165 178.469 176.300 0.006 0.000 0.994 37 D CA 1.516 55.520 54.000 0.008 0.000 0.830 37 D CB -0.440 40.365 40.800 0.009 0.000 0.959 37 D HN 0.393 nan 8.370 nan 0.000 0.452 38 G N -0.088 108.716 108.800 0.007 0.000 2.422 38 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.218 38 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.218 38 G C 1.699 176.601 174.900 0.003 0.000 1.146 38 G CA 1.154 46.257 45.100 0.005 0.000 0.769 38 G HN 0.444 nan 8.290 nan 0.000 0.547 39 A N 0.797 123.619 122.820 0.003 0.000 1.877 39 A HA 0.017 4.336 4.320 -0.001 0.000 0.216 39 A C 2.428 180.011 177.584 -0.002 0.000 1.186 39 A CA 1.505 53.541 52.037 -0.001 0.000 0.620 39 A CB -0.398 18.600 19.000 -0.003 0.000 0.822 39 A HN 0.306 nan 8.150 nan 0.000 0.443 40 R N -0.369 120.130 120.500 -0.001 0.000 2.096 40 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 40 R C 2.178 178.478 176.300 0.001 0.000 1.127 40 R CA 1.535 57.635 56.100 -0.001 0.000 0.968 40 R CB -0.244 30.057 30.300 0.001 0.000 0.861 40 R HN 0.519 nan 8.270 nan 0.000 0.440 41 K N 0.051 120.452 120.400 0.002 0.000 2.057 41 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 41 K C 2.072 178.673 176.600 0.002 0.000 1.050 41 K CA 1.107 57.396 56.287 0.002 0.000 0.935 41 K CB -0.048 32.454 32.500 0.003 0.000 0.715 41 K HN -0.023 nan 8.250 nan 0.000 0.439 42 V N 1.428 121.343 119.914 0.001 0.000 2.295 42 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 42 V C 2.337 178.432 176.094 0.001 0.000 1.049 42 V CA 2.049 64.350 62.300 0.001 0.000 1.024 42 V CB -0.638 31.185 31.823 0.001 0.000 0.648 42 V HN 0.366 nan 8.190 nan 0.000 0.447 43 A N 0.069 122.889 122.820 0.001 0.000 1.865 43 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 43 A C 2.416 180.001 177.584 0.003 0.000 1.191 43 A CA 2.390 54.428 52.037 0.001 0.000 0.623 43 A CB -0.917 18.082 19.000 -0.000 0.000 0.826 43 A HN 0.595 nan 8.150 nan 0.000 0.444 44 A N -0.763 122.058 122.820 0.003 0.000 1.969 44 A HA 0.166 4.486 4.320 -0.001 0.000 0.218 44 A C 2.355 179.940 177.584 0.003 0.000 1.169 44 A CA 1.786 53.825 52.037 0.003 0.000 0.635 44 A CB -1.254 17.748 19.000 0.003 0.000 0.810 44 A HN 0.778 nan 8.150 nan 0.000 0.445 45 G N -1.393 107.408 108.800 0.002 0.000 2.443 45 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.219 45 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.219 45 G C 1.170 176.071 174.900 0.002 0.000 1.131 45 G CA 1.293 46.395 45.100 0.002 0.000 0.775 45 G HN 0.521 nan 8.290 nan 0.000 0.547 46 C N 0.519 119.820 119.300 0.002 0.000 2.673 46 C HA 0.545 5.004 4.460 -0.001 0.000 0.274 46 C C 1.966 176.958 174.990 0.002 0.000 1.276 46 C CA -0.099 58.920 59.018 0.002 0.000 1.701 46 C CB -0.926 26.815 27.740 0.002 0.000 1.836 46 C HN 0.770 nan 8.230 nan 0.000 0.596 47 G N 0.767 109.569 108.800 0.003 0.000 2.131 47 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.223 47 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.223 47 G C -0.161 174.743 174.900 0.005 0.000 0.990 47 G CA -0.332 44.770 45.100 0.003 0.000 0.671 47 G HN 0.513 nan 8.290 nan 0.000 0.521 48 L N 0.944 122.171 121.223 0.007 0.000 2.356 48 L HA 0.398 4.737 4.340 -0.001 0.000 0.264 48 L C 0.434 177.309 176.870 0.009 0.000 1.029 48 L CA -0.938 53.908 54.840 0.010 0.000 0.897 48 L CB 1.141 43.208 42.059 0.012 0.000 1.256 48 L HN -0.076 nan 8.230 nan 0.000 0.444 49 D N 0.382 120.788 120.400 0.009 0.000 2.234 49 D HA -0.080 4.560 4.640 -0.001 0.000 0.205 49 D C 0.498 176.804 176.300 0.010 0.000 0.962 49 D CA 1.322 55.327 54.000 0.008 0.000 0.855 49 D CB 0.528 41.332 40.800 0.007 0.000 0.951 49 D HN 0.393 nan 8.370 nan 0.000 0.500 50 D N 0.871 121.280 120.400 0.014 0.000 2.441 50 D HA 0.157 4.797 4.640 -0.001 0.000 0.287 50 D C -2.440 173.874 176.300 0.024 0.000 1.198 50 D CA -1.419 52.591 54.000 0.017 0.000 0.894 50 D CB 1.416 42.228 40.800 0.020 0.000 1.070 50 D HN -0.009 nan 8.370 nan 0.000 0.499 51 P HA 0.217 nan 4.420 nan 0.000 0.276 51 P C -0.295 177.003 177.300 -0.005 0.000 1.244 51 P CA -0.338 62.766 63.100 0.006 0.000 0.801 51 P CB 0.839 32.529 31.700 -0.017 0.000 1.006 52 T N 1.015 115.552 114.554 -0.029 0.000 2.751 52 T HA 0.218 4.567 4.350 -0.001 0.000 0.290 52 T C 0.226 174.876 174.700 -0.084 0.000 0.919 52 T CA -0.099 61.978 62.100 -0.039 0.000 1.136 52 T CB -0.234 68.610 68.868 -0.039 0.000 0.875 52 T HN 0.108 nan 8.240 nan 0.000 0.532 53 V N 5.290 125.183 119.914 -0.035 0.000 2.384 53 V HA 0.426 4.545 4.120 -0.001 0.000 0.287 53 V C 0.050 176.134 176.094 -0.016 0.000 1.020 53 V CA -0.683 61.598 62.300 -0.031 0.000 0.850 53 V CB 1.626 33.440 31.823 -0.016 0.000 0.987 53 V HN 0.635 nan 8.190 nan 0.000 0.436 54 V N 5.982 125.884 119.914 -0.019 0.000 2.628 54 V HA 0.655 4.774 4.120 -0.001 0.000 0.306 54 V C -0.273 175.824 176.094 0.004 0.000 1.045 54 V CA -0.915 61.382 62.300 -0.004 0.000 0.905 54 V CB 2.295 34.115 31.823 -0.004 0.000 0.997 54 V HN 0.738 nan 8.190 nan 0.000 0.436 55 R N 2.892 123.400 120.500 0.013 0.000 2.460 55 R HA 0.745 5.084 4.340 -0.001 0.000 0.303 55 R C -0.629 175.689 176.300 0.029 0.000 0.968 55 R CA -0.467 55.646 56.100 0.022 0.000 0.889 55 R CB 1.700 32.013 30.300 0.021 0.000 1.123 55 R HN 0.637 nan 8.270 nan 0.000 0.455 56 V N -0.080 119.858 119.914 0.041 0.000 3.113 56 V HA 0.416 4.535 4.120 -0.001 0.000 0.316 56 V C 0.923 177.067 176.094 0.083 0.000 1.125 56 V CA -0.988 61.343 62.300 0.052 0.000 1.026 56 V CB 1.722 33.572 31.823 0.044 0.000 1.080 56 V HN 0.558 nan 8.190 nan 0.000 0.444 57 L N 1.908 123.195 121.223 0.106 0.000 2.007 57 L HA 0.570 4.909 4.340 -0.001 0.000 0.205 57 L C 1.096 178.153 176.870 0.310 0.000 1.073 57 L CA 2.397 57.344 54.840 0.178 0.000 0.744 57 L CB -0.659 41.505 42.059 0.175 0.000 0.898 57 L HN 1.059 nan 8.230 nan 0.000 0.435 58 G N -3.163 105.762 108.800 0.209 0.000 2.685 58 G HA2 0.489 4.448 3.960 -0.001 0.000 0.298 58 G HA3 0.489 4.448 3.960 -0.001 0.000 0.298 58 G C 0.338 175.248 174.900 0.018 0.000 1.277 58 G CA -0.106 45.048 45.100 0.091 0.000 0.986 58 G HN 0.363 nan 8.290 nan 0.000 0.487 59 A N -0.375 122.417 122.820 -0.046 0.000 2.015 59 A HA 0.053 4.372 4.320 -0.001 0.000 0.219 59 A C 2.149 179.701 177.584 -0.053 0.000 1.163 59 A CA 0.972 52.984 52.037 -0.041 0.000 0.646 59 A CB -0.425 18.535 19.000 -0.066 0.000 0.806 59 A HN 0.558 nan 8.150 nan 0.000 0.448 60 I N -0.598 119.930 120.570 -0.069 0.000 2.614 60 I HA -0.183 3.986 4.170 -0.001 0.000 0.258 60 I C 1.809 177.912 176.117 -0.025 0.000 1.189 60 I CA 1.141 62.408 61.300 -0.055 0.000 1.462 60 I CB -0.240 37.724 38.000 -0.059 0.000 1.092 60 I HN 0.263 nan 8.210 nan 0.000 0.442 61 E N 0.608 120.804 120.200 -0.007 0.000 2.481 61 E HA 0.024 4.373 4.350 -0.001 0.000 0.195 61 E C 1.984 178.588 176.600 0.007 0.000 1.047 61 E CA 0.334 56.739 56.400 0.008 0.000 0.867 61 E CB -0.005 29.711 29.700 0.027 0.000 0.858 61 E HN 0.450 nan 8.360 nan 0.000 0.513 62 I N 1.113 121.683 120.570 -0.000 0.000 2.142 62 I HA -0.183 3.986 4.170 -0.001 0.000 0.240 62 I C -0.785 175.329 176.117 -0.004 0.000 1.078 62 I CA 1.046 62.346 61.300 -0.001 0.000 1.343 62 I CB -1.163 36.834 38.000 -0.005 0.000 1.046 62 I HN 0.094 nan 8.210 nan 0.000 0.405 63 P HA -0.185 nan 4.420 nan 0.000 0.215 63 P C 1.992 179.291 177.300 -0.002 0.000 1.157 63 P CA 1.267 64.362 63.100 -0.009 0.000 0.874 63 P CB 0.005 31.697 31.700 -0.014 0.000 0.790 64 V N -0.669 119.245 119.914 0.000 0.000 2.515 64 V HA -0.158 3.961 4.120 -0.001 0.000 0.250 64 V C 2.114 178.214 176.094 0.010 0.000 1.058 64 V CA 1.656 63.959 62.300 0.005 0.000 1.064 64 V CB -0.695 31.131 31.823 0.005 0.000 0.675 64 V HN -0.089 nan 8.190 nan 0.000 0.461 65 V N 0.082 120.002 119.914 0.010 0.000 2.407 65 V HA -0.062 4.057 4.120 -0.001 0.000 0.245 65 V C 2.725 178.826 176.094 0.012 0.000 1.041 65 V CA 1.595 63.903 62.300 0.013 0.000 1.040 65 V CB -0.852 30.977 31.823 0.011 0.000 0.671 65 V HN 0.590 nan 8.190 nan 0.000 0.455 66 A N -0.684 122.139 122.820 0.005 0.000 1.940 66 A HA -0.320 3.999 4.320 -0.001 0.000 0.219 66 A C 2.233 179.827 177.584 0.016 0.000 1.176 66 A CA 2.185 54.224 52.037 0.004 0.000 0.631 66 A CB -0.527 18.471 19.000 -0.002 0.000 0.814 66 A HN 0.592 nan 8.150 nan 0.000 0.446 67 Q N -0.926 118.883 119.800 0.015 0.000 2.084 67 Q HA -0.244 4.095 4.340 -0.001 0.000 0.202 67 Q C 2.043 178.061 176.000 0.029 0.000 0.978 67 Q CA 1.862 57.677 55.803 0.019 0.000 0.844 67 Q CB -0.102 28.643 28.738 0.012 0.000 0.898 67 Q HN 0.670 nan 8.270 nan 0.000 0.426 68 E N 0.373 120.592 120.200 0.031 0.000 2.072 68 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 68 E C 1.930 178.573 176.600 0.071 0.000 0.985 68 E CA 1.057 57.481 56.400 0.041 0.000 0.801 68 E CB -0.240 29.481 29.700 0.035 0.000 0.750 68 E HN 0.401 nan 8.360 nan 0.000 0.452 69 L N -0.185 121.089 121.223 0.084 0.000 2.131 69 L HA -0.093 4.246 4.340 -0.001 0.000 0.210 69 L C 2.385 179.393 176.870 0.229 0.000 1.092 69 L CA 0.992 55.932 54.840 0.166 0.000 0.759 69 L CB -0.493 41.588 42.059 0.036 0.000 0.903 69 L HN 0.182 nan 8.230 nan 0.000 0.435 70 A N 0.067 122.955 122.820 0.112 0.000 2.070 70 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 70 A C 2.294 179.920 177.584 0.070 0.000 1.159 70 A CA 1.121 53.212 52.037 0.090 0.000 0.656 70 A CB -0.442 18.587 19.000 0.048 0.000 0.800 70 A HN 0.357 nan 8.150 nan 0.000 0.453 71 R N -0.951 119.584 120.500 0.058 0.000 2.235 71 R HA 0.033 4.372 4.340 -0.001 0.000 0.213 71 R C 1.314 177.606 176.300 -0.013 0.000 1.059 71 R CA 1.175 57.287 56.100 0.021 0.000 0.997 71 R CB -0.137 30.173 30.300 0.016 0.000 0.884 71 R HN 0.644 nan 8.270 nan 0.000 0.462 72 N N -0.591 118.087 118.700 -0.037 0.000 2.116 72 N HA 0.030 4.769 4.740 -0.001 0.000 0.230 72 N C -1.016 174.221 175.510 -0.456 0.000 1.326 72 N CA -0.040 52.879 53.050 -0.217 0.000 0.867 72 N CB 0.671 39.000 38.487 -0.264 0.000 1.174 72 N HN 0.122 nan 8.380 nan 0.000 0.506 73 H N -0.878 118.194 119.070 0.003 0.000 2.895 73 H HA 0.259 4.814 4.556 -0.002 0.000 0.373 73 H C -0.327 175.003 175.328 0.003 0.000 1.174 73 H CA -0.673 55.377 56.048 0.003 0.000 1.144 73 H CB 1.635 31.399 29.762 0.003 0.000 1.793 73 H HN -0.055 nan 8.280 nan 0.000 0.551 74 D N 0.658 121.134 120.400 0.127 0.000 2.323 74 D HA 0.191 4.830 4.640 -0.001 0.000 0.209 74 D C 0.171 176.508 176.300 0.062 0.000 0.973 74 D CA 0.693 54.734 54.000 0.069 0.000 0.874 74 D CB 0.578 41.406 40.800 0.046 0.000 0.930 74 D HN 0.484 nan 8.370 nan 0.000 0.521 75 A N 0.163 123.029 122.820 0.076 0.000 2.547 75 A HA 0.548 4.868 4.320 -0.001 0.000 0.297 75 A C -1.268 176.324 177.584 0.013 0.000 1.056 75 A CA -0.579 51.480 52.037 0.037 0.000 0.688 75 A CB 1.868 20.881 19.000 0.022 0.000 1.282 75 A HN -0.097 nan 8.150 nan 0.000 0.400 76 V N 1.867 121.778 119.914 -0.005 0.000 2.531 76 V HA 0.503 4.622 4.120 -0.001 0.000 0.301 76 V C -0.485 175.592 176.094 -0.029 0.000 1.034 76 V CA -0.612 61.667 62.300 -0.036 0.000 0.865 76 V CB 1.761 33.570 31.823 -0.024 0.000 0.995 76 V HN 0.722 nan 8.190 nan 0.000 0.424 77 V N 4.081 123.971 119.914 -0.040 0.000 2.350 77 V HA 0.681 4.800 4.120 -0.001 0.000 0.276 77 V C 0.543 176.624 176.094 -0.023 0.000 1.028 77 V CA -0.456 61.829 62.300 -0.025 0.000 0.860 77 V CB 1.500 33.309 31.823 -0.023 0.000 0.990 77 V HN 0.978 nan 8.190 nan 0.000 0.453 78 A N 7.164 129.975 122.820 -0.014 0.000 2.260 78 A HA 0.821 5.140 4.320 -0.001 0.000 0.308 78 A C -0.621 176.962 177.584 -0.001 0.000 1.254 78 A CA -0.338 51.693 52.037 -0.009 0.000 0.874 78 A CB 0.213 19.207 19.000 -0.010 0.000 1.153 78 A HN 0.810 nan 8.150 nan 0.000 0.527 79 L N 2.508 123.735 121.223 0.006 0.000 2.365 79 L HA 0.873 5.212 4.340 -0.001 0.000 0.273 79 L C 0.486 177.377 176.870 0.034 0.000 1.000 79 L CA -0.439 54.412 54.840 0.018 0.000 0.819 79 L CB 2.449 44.519 42.059 0.018 0.000 1.284 79 L HN 0.915 nan 8.230 nan 0.000 0.418 80 G N 1.303 110.130 108.800 0.045 0.000 2.451 80 G HA2 0.539 4.498 3.960 -0.001 0.000 0.292 80 G HA3 0.539 4.498 3.960 -0.001 0.000 0.292 80 G C -2.116 172.837 174.900 0.088 0.000 1.427 80 G CA -0.459 44.686 45.100 0.074 0.000 0.792 80 G HN 0.266 nan 8.290 nan 0.000 0.498 81 V N 0.310 120.311 119.914 0.146 0.000 2.488 81 V HA 0.549 4.668 4.120 -0.001 0.000 0.293 81 V C -0.426 175.799 176.094 0.218 0.000 1.027 81 V CA -0.691 61.702 62.300 0.156 0.000 0.862 81 V CB 1.458 33.380 31.823 0.165 0.000 1.008 81 V HN 0.741 nan 8.190 nan 0.000 0.428 82 V N 6.372 126.377 119.914 0.152 0.000 2.334 82 V HA 0.538 4.657 4.120 -0.001 0.000 0.281 82 V C -0.181 176.103 176.094 0.316 0.000 1.016 82 V CA -0.352 62.068 62.300 0.199 0.000 0.832 82 V CB 1.535 33.382 31.823 0.040 0.000 0.999 82 V HN 0.705 nan 8.190 nan 0.000 0.439 83 I N 4.325 125.050 120.570 0.257 0.000 2.377 83 I HA 0.478 4.647 4.170 -0.001 0.000 0.293 83 I C 0.626 176.806 176.117 0.105 0.000 0.987 83 I CA -0.604 60.756 61.300 0.099 0.000 1.185 83 I CB 1.472 39.425 38.000 -0.078 0.000 1.341 83 I HN 0.552 nan 8.210 nan 0.000 0.455 84 R N 4.159 124.478 120.500 -0.302 0.000 2.522 84 R HA 0.212 4.551 4.340 -0.001 0.000 0.284 84 R C 0.354 176.595 176.300 -0.098 0.000 1.032 84 R CA 0.317 56.160 56.100 -0.427 0.000 1.049 84 R CB 0.543 30.340 30.300 -0.840 0.000 0.956 84 R HN 0.905 nan 8.270 nan 0.000 0.422 85 G N 2.106 110.923 108.800 0.027 0.000 3.075 85 G HA2 0.018 3.977 3.960 -0.001 0.000 0.156 85 G HA3 0.018 3.977 3.960 -0.001 0.000 0.156 85 G C 0.070 174.990 174.900 0.033 0.000 1.403 85 G CA -0.213 44.922 45.100 0.060 0.000 1.033 85 G HN 0.675 nan 8.290 nan 0.000 0.589 86 Q N -0.691 119.142 119.800 0.055 0.000 2.391 86 Q HA 0.149 4.488 4.340 -0.001 0.000 0.211 86 Q C 1.015 177.049 176.000 0.056 0.000 0.908 86 Q CA 0.694 56.522 55.803 0.042 0.000 0.920 86 Q CB 0.501 29.263 28.738 0.040 0.000 1.056 86 Q HN 0.564 nan 8.270 nan 0.000 0.523 87 T N -2.662 111.945 114.554 0.088 0.000 2.948 87 T HA 0.334 4.683 4.350 -0.001 0.000 0.285 87 T C -2.254 172.541 174.700 0.158 0.000 1.019 87 T CA -2.051 60.119 62.100 0.117 0.000 1.013 87 T CB 1.224 70.166 68.868 0.125 0.000 1.117 87 T HN -0.241 nan 8.240 nan 0.000 0.533 88 P HA 0.005 nan 4.420 nan 0.000 0.239 88 P C 1.126 178.569 177.300 0.238 0.000 1.184 88 P CA 0.434 63.645 63.100 0.185 0.000 0.760 88 P CB -0.305 31.553 31.700 0.262 0.000 0.884 89 H N -1.156 118.035 119.070 0.201 0.000 2.422 89 H HA -0.182 4.377 4.556 0.005 0.000 0.298 89 H C 1.665 177.063 175.328 0.116 0.000 1.098 89 H CA 1.157 57.325 56.048 0.199 0.000 1.315 89 H CB -0.331 29.497 29.762 0.111 0.000 1.382 89 H HN 0.136 nan 8.280 nan 0.000 0.523 90 F N 2.109 122.056 119.950 -0.005 0.000 2.091 90 F HA -0.261 4.270 4.527 0.007 0.000 0.299 90 F C 2.069 177.755 175.800 -0.191 0.000 1.103 90 F CA 2.025 59.971 58.000 -0.090 0.000 1.228 90 F CB -0.354 38.615 39.000 -0.051 0.000 0.984 90 F HN 0.102 nan 8.300 nan 0.000 0.477 91 D N -0.475 119.771 120.400 -0.257 0.000 2.123 91 D HA -0.234 4.406 4.640 -0.001 0.000 0.196 91 D C 2.084 178.028 176.300 -0.594 0.000 0.992 91 D CA 1.958 55.651 54.000 -0.513 0.000 0.833 91 D CB -0.744 39.684 40.800 -0.620 0.000 0.954 91 D HN 0.423 nan 8.370 nan 0.000 0.455 92 Y N 0.455 120.613 120.300 -0.237 0.000 2.395 92 Y HA -0.010 4.527 4.550 -0.021 0.000 0.293 92 Y C 2.490 178.198 175.900 -0.320 0.000 1.123 92 Y CA -0.007 57.946 58.100 -0.245 0.000 1.227 92 Y CB -0.606 37.733 38.460 -0.202 0.000 1.012 92 Y HN -0.182 nan 8.280 nan 0.000 0.552 93 V N -1.304 118.409 119.914 -0.335 0.000 2.307 93 V HA -0.304 3.816 4.120 -0.001 0.000 0.245 93 V C 2.237 178.148 176.094 -0.304 0.000 1.045 93 V CA 1.797 63.894 62.300 -0.338 0.000 1.024 93 V CB -0.857 30.738 31.823 -0.381 0.000 0.651 93 V HN 0.519 nan 8.190 nan 0.000 0.449 94 C N -0.096 118.944 119.300 -0.433 0.000 2.440 94 C HA -0.123 4.336 4.460 -0.001 0.000 0.278 94 C C 2.490 177.333 174.990 -0.245 0.000 1.295 94 C CA 0.565 59.347 59.018 -0.393 0.000 1.738 94 C CB -1.056 26.318 27.740 -0.610 0.000 1.987 94 C HN 0.586 nan 8.230 nan 0.000 0.492 95 D N 1.196 121.465 120.400 -0.219 0.000 2.097 95 D HA -0.087 4.552 4.640 -0.001 0.000 0.195 95 D C 2.330 178.579 176.300 -0.086 0.000 0.989 95 D CA 1.812 55.739 54.000 -0.122 0.000 0.827 95 D CB -0.536 40.224 40.800 -0.066 0.000 0.966 95 D HN 0.479 nan 8.370 nan 0.000 0.456 96 A N 0.496 123.263 122.820 -0.089 0.000 1.902 96 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 96 A C 2.544 180.086 177.584 -0.070 0.000 1.181 96 A CA 1.356 53.351 52.037 -0.070 0.000 0.623 96 A CB -0.779 18.176 19.000 -0.075 0.000 0.818 96 A HN 0.147 nan 8.150 nan 0.000 0.443 97 V N -0.357 119.501 119.914 -0.093 0.000 2.261 97 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 97 V C 2.758 178.813 176.094 -0.064 0.000 1.047 97 V CA 2.533 64.786 62.300 -0.079 0.000 1.015 97 V CB -1.355 30.410 31.823 -0.098 0.000 0.642 97 V HN 0.606 nan 8.190 nan 0.000 0.446 98 T N -0.452 114.058 114.554 -0.074 0.000 2.635 98 T HA -0.310 4.039 4.350 -0.001 0.000 0.267 98 T C 1.954 176.629 174.700 -0.041 0.000 1.040 98 T CA 2.066 64.131 62.100 -0.057 0.000 1.156 98 T CB -0.324 68.505 68.868 -0.066 0.000 0.863 98 T HN 0.543 nan 8.240 nan 0.000 0.430 99 Q N 0.049 119.825 119.800 -0.041 0.000 2.084 99 Q HA -0.048 4.291 4.340 -0.001 0.000 0.202 99 Q C 2.728 178.714 176.000 -0.024 0.000 0.978 99 Q CA 1.429 57.214 55.803 -0.029 0.000 0.844 99 Q CB -0.488 28.235 28.738 -0.025 0.000 0.898 99 Q HN 0.611 nan 8.270 nan 0.000 0.426 100 G N 0.779 109.562 108.800 -0.028 0.000 2.414 100 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.215 100 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.215 100 G C 1.388 176.277 174.900 -0.018 0.000 1.188 100 G CA 0.523 45.609 45.100 -0.022 0.000 0.783 100 G HN 0.168 nan 8.290 nan 0.000 0.537 101 L N 0.512 121.723 121.223 -0.021 0.000 2.093 101 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 101 L C 3.162 180.025 176.870 -0.012 0.000 1.085 101 L CA 1.472 56.302 54.840 -0.016 0.000 0.755 101 L CB -0.890 41.157 42.059 -0.019 0.000 0.904 101 L HN 0.178 nan 8.230 nan 0.000 0.435 102 T N -0.909 113.636 114.554 -0.015 0.000 2.746 102 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 102 T C 2.099 176.794 174.700 -0.008 0.000 1.039 102 T CA 0.979 63.073 62.100 -0.011 0.000 1.142 102 T CB -0.183 68.677 68.868 -0.014 0.000 0.866 102 T HN 0.198 nan 8.240 nan 0.000 0.444 103 R N 0.691 121.186 120.500 -0.009 0.000 2.066 103 R HA -0.050 4.289 4.340 -0.001 0.000 0.232 103 R C 2.441 178.740 176.300 -0.003 0.000 1.131 103 R CA 1.119 57.215 56.100 -0.006 0.000 0.955 103 R CB -0.814 29.482 30.300 -0.007 0.000 0.851 103 R HN 0.281 nan 8.270 nan 0.000 0.432 104 V N 1.332 121.244 119.914 -0.003 0.000 2.332 104 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 104 V C 2.536 178.633 176.094 0.004 0.000 1.055 104 V CA 2.211 64.513 62.300 0.002 0.000 1.038 104 V CB -0.680 31.144 31.823 0.002 0.000 0.651 104 V HN 0.539 nan 8.190 nan 0.000 0.450 105 S N 0.245 115.946 115.700 0.002 0.000 2.370 105 S HA -0.175 4.294 4.470 -0.001 0.000 0.226 105 S C 1.927 176.530 174.600 0.005 0.000 1.033 105 S CA 1.771 59.974 58.200 0.004 0.000 1.011 105 S CB -0.633 62.568 63.200 0.002 0.000 0.852 105 S HN 0.531 nan 8.310 nan 0.000 0.457 106 L N 1.011 122.236 121.223 0.003 0.000 2.209 106 L HA 0.039 4.379 4.340 -0.001 0.000 0.207 106 L C 2.349 179.221 176.870 0.004 0.000 1.094 106 L CA 1.041 55.882 54.840 0.003 0.000 0.790 106 L CB -0.642 41.417 42.059 0.001 0.000 0.932 106 L HN 0.186 nan 8.230 nan 0.000 0.447 107 D N 0.122 120.524 120.400 0.004 0.000 2.117 107 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 107 D C 2.282 178.586 176.300 0.007 0.000 0.987 107 D CA 1.839 55.842 54.000 0.004 0.000 0.829 107 D CB 0.026 40.828 40.800 0.004 0.000 0.961 107 D HN 0.302 nan 8.370 nan 0.000 0.460 108 S N -1.420 114.285 115.700 0.009 0.000 2.535 108 S HA 0.113 4.582 4.470 -0.001 0.000 0.214 108 S C 0.683 175.291 174.600 0.013 0.000 0.980 108 S CA 0.140 58.348 58.200 0.013 0.000 0.907 108 S CB 0.325 63.536 63.200 0.018 0.000 0.790 108 S HN -0.017 nan 8.310 nan 0.000 0.510 109 S N 0.991 116.698 115.700 0.011 0.000 3.631 109 S HA -0.121 4.349 4.470 -0.001 0.000 0.366 109 S C -0.145 174.465 174.600 0.015 0.000 0.993 109 S CA 0.933 59.140 58.200 0.012 0.000 1.167 109 S CB -2.228 60.978 63.200 0.011 0.000 0.909 109 S HN 0.767 nan 8.310 nan 0.000 0.478 110 T N 2.765 117.329 114.554 0.016 0.000 2.881 110 T HA 0.504 4.853 4.350 -0.001 0.000 0.290 110 T C -2.813 171.896 174.700 0.016 0.000 1.000 110 T CA -1.435 60.678 62.100 0.021 0.000 0.978 110 T CB 2.131 71.017 68.868 0.030 0.000 0.997 110 T HN -0.108 nan 8.240 nan 0.000 0.443 111 P HA 0.169 nan 4.420 nan 0.000 0.266 111 P C -0.778 176.527 177.300 0.008 0.000 1.215 111 P CA -0.269 62.837 63.100 0.010 0.000 0.763 111 P CB 0.214 31.921 31.700 0.010 0.000 0.806 112 I N 3.014 123.586 120.570 0.003 0.000 2.388 112 I HA 0.291 4.460 4.170 -0.001 0.000 0.281 112 I C 0.850 176.964 176.117 -0.005 0.000 1.046 112 I CA -1.402 59.897 61.300 -0.001 0.000 1.187 112 I CB 0.376 38.375 38.000 -0.002 0.000 1.351 112 I HN 0.266 nan 8.210 nan 0.000 0.472 113 A N 5.922 128.739 122.820 -0.006 0.000 2.440 113 A HA 0.181 4.500 4.320 -0.001 0.000 0.251 113 A C 0.545 178.125 177.584 -0.007 0.000 1.089 113 A CA -0.280 51.754 52.037 -0.006 0.000 0.779 113 A CB 0.136 19.133 19.000 -0.005 0.000 1.022 113 A HN 0.732 nan 8.150 nan 0.000 0.492 114 N N 2.570 121.265 118.700 -0.007 0.000 2.558 114 N HA 0.205 4.945 4.740 -0.001 0.000 0.233 114 N C 0.413 175.920 175.510 -0.004 0.000 1.038 114 N CA 0.331 53.376 53.050 -0.009 0.000 0.934 114 N CB 0.895 39.374 38.487 -0.013 0.000 1.175 114 N HN 0.672 nan 8.380 nan 0.000 0.512 115 G N 2.496 111.295 108.800 -0.002 0.000 3.820 115 G HA2 0.182 4.141 3.960 -0.001 0.000 0.293 115 G HA3 0.182 4.141 3.960 -0.001 0.000 0.293 115 G C 0.002 174.908 174.900 0.010 0.000 1.152 115 G CA -0.160 44.943 45.100 0.004 0.000 0.921 115 G HN 0.370 nan 8.290 nan 0.000 0.544 116 V N 2.225 122.142 119.914 0.004 0.000 2.368 116 V HA 0.258 4.378 4.120 -0.001 0.000 0.266 116 V C 0.454 176.556 176.094 0.013 0.000 1.045 116 V CA -0.589 61.715 62.300 0.008 0.000 0.899 116 V CB 1.004 32.821 31.823 -0.010 0.000 1.006 116 V HN 0.230 nan 8.190 nan 0.000 0.470 117 L N 5.388 126.630 121.223 0.031 0.000 2.410 117 L HA 0.349 4.688 4.340 -0.001 0.000 0.273 117 L C 0.665 177.578 176.870 0.071 0.000 1.152 117 L CA 0.136 55.001 54.840 0.042 0.000 0.855 117 L CB 0.797 42.879 42.059 0.039 0.000 1.129 117 L HN 0.776 nan 8.230 nan 0.000 0.463 118 T N -1.152 113.462 114.554 0.099 0.000 3.064 118 T HA 0.454 4.803 4.350 -0.001 0.000 0.367 118 T C -0.109 174.762 174.700 0.284 0.000 1.202 118 T CA -0.773 61.465 62.100 0.230 0.000 1.133 118 T CB 0.818 69.758 68.868 0.120 0.000 1.074 118 T HN 0.649 nan 8.240 nan 0.000 0.519 119 T N 0.218 114.898 114.554 0.209 0.000 2.932 119 T HA 0.498 4.847 4.350 -0.001 0.000 0.289 119 T C 0.728 175.302 174.700 -0.209 0.000 1.039 119 T CA -0.995 61.109 62.100 0.006 0.000 1.024 119 T CB 1.612 70.468 68.868 -0.019 0.000 1.090 119 T HN 0.197 nan 8.240 nan 0.000 0.496 120 N N 0.815 119.385 118.700 -0.217 0.000 2.290 120 N HA 0.070 4.809 4.740 -0.001 0.000 0.179 120 N C 0.972 176.367 175.510 -0.192 0.000 1.016 120 N CA 1.128 54.008 53.050 -0.283 0.000 0.871 120 N CB -0.020 38.350 38.487 -0.194 0.000 0.987 120 N HN 0.938 nan 8.380 nan 0.000 0.431 121 T N -2.909 111.571 114.554 -0.124 0.000 2.907 121 T HA 0.309 4.658 4.350 -0.001 0.000 0.290 121 T C 0.790 175.443 174.700 -0.079 0.000 1.066 121 T CA -0.803 61.245 62.100 -0.086 0.000 1.012 121 T CB 2.784 71.615 68.868 -0.062 0.000 1.184 121 T HN -0.074 nan 8.240 nan 0.000 0.522 122 E N 0.160 120.320 120.200 -0.066 0.000 2.106 122 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 122 E C 1.554 178.125 176.600 -0.049 0.000 0.984 122 E CA 1.177 57.533 56.400 -0.072 0.000 0.806 122 E CB -0.008 29.666 29.700 -0.043 0.000 0.750 122 E HN 0.765 nan 8.360 nan 0.000 0.458 123 E N 0.585 120.764 120.200 -0.035 0.000 2.085 123 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 123 E C 2.137 178.722 176.600 -0.025 0.000 0.994 123 E CA 1.521 57.906 56.400 -0.025 0.000 0.801 123 E CB -0.018 29.669 29.700 -0.021 0.000 0.743 123 E HN 0.310 nan 8.360 nan 0.000 0.453 124 Q N -0.446 119.335 119.800 -0.032 0.000 2.124 124 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 124 Q C 2.190 178.177 176.000 -0.022 0.000 0.977 124 Q CA 1.287 57.074 55.803 -0.027 0.000 0.850 124 Q CB -0.129 28.589 28.738 -0.033 0.000 0.901 124 Q HN 0.305 nan 8.270 nan 0.000 0.429 125 A N 0.659 123.460 122.820 -0.032 0.000 1.897 125 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 125 A C 2.040 179.614 177.584 -0.016 0.000 1.181 125 A CA 0.824 52.845 52.037 -0.027 0.000 0.620 125 A CB -0.520 18.443 19.000 -0.061 0.000 0.821 125 A HN 0.260 nan 8.150 nan 0.000 0.443 126 L N -0.693 120.519 121.223 -0.018 0.000 2.083 126 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 126 L C 2.079 178.947 176.870 -0.003 0.000 1.083 126 L CA 1.666 56.502 54.840 -0.006 0.000 0.752 126 L CB -0.460 41.595 42.059 -0.006 0.000 0.899 126 L HN 0.321 nan 8.230 nan 0.000 0.433 127 D N -0.330 120.067 120.400 -0.006 0.000 2.348 127 D HA -0.093 4.546 4.640 -0.001 0.000 0.216 127 D C 1.682 177.981 176.300 -0.001 0.000 0.970 127 D CA 0.737 54.734 54.000 -0.004 0.000 0.889 127 D CB 0.245 41.041 40.800 -0.007 0.000 0.912 127 D HN 0.109 nan 8.370 nan 0.000 0.524 128 R N -1.114 119.386 120.500 0.000 0.000 2.543 128 R HA 0.412 4.751 4.340 -0.001 0.000 0.323 128 R C 0.980 177.284 176.300 0.007 0.000 1.002 128 R CA 0.144 56.246 56.100 0.004 0.000 1.106 128 R CB 1.054 31.357 30.300 0.005 0.000 1.280 128 R HN -0.025 nan 8.270 nan 0.000 0.549 129 A N 0.116 122.941 122.820 0.008 0.000 2.169 129 A HA 0.331 4.650 4.320 -0.001 0.000 0.210 129 A C 1.288 178.878 177.584 0.011 0.000 1.168 129 A CA 0.647 52.692 52.037 0.012 0.000 0.813 129 A CB 0.302 19.312 19.000 0.016 0.000 0.861 129 A HN 0.310 nan 8.150 nan 0.000 0.481 130 G N -0.512 108.293 108.800 0.008 0.000 2.165 130 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.226 130 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.226 130 G C -0.133 174.771 174.900 0.007 0.000 1.035 130 G CA 0.021 45.125 45.100 0.007 0.000 0.744 130 G HN 0.247 nan 8.290 nan 0.000 0.501 131 L N -0.414 120.813 121.223 0.007 0.000 2.472 131 L HA 0.298 4.638 4.340 -0.001 0.000 0.260 131 L C 0.117 176.989 176.870 0.004 0.000 1.209 131 L CA -1.289 53.555 54.840 0.006 0.000 0.817 131 L CB -0.123 41.940 42.059 0.007 0.000 1.106 131 L HN -0.091 nan 8.230 nan 0.000 0.479 132 P HA -0.195 nan 4.420 nan 0.000 0.222 132 P C 1.042 178.344 177.300 0.002 0.000 1.159 132 P CA 2.102 65.204 63.100 0.003 0.000 0.920 132 P CB 0.031 31.733 31.700 0.003 0.000 0.793 133 T N -5.851 108.704 114.554 0.002 0.000 3.145 133 T HA 0.251 4.600 4.350 -0.001 0.000 0.255 133 T C 0.590 175.290 174.700 0.000 0.000 1.039 133 T CA -0.366 61.734 62.100 0.001 0.000 0.928 133 T CB -0.479 68.389 68.868 0.000 0.000 1.029 133 T HN -0.120 nan 8.240 nan 0.000 0.554 134 S N 1.172 116.872 115.700 0.001 0.000 2.576 134 S HA 0.582 5.051 4.470 -0.001 0.000 0.276 134 S C 1.634 176.234 174.600 0.001 0.000 1.339 134 S CA -0.240 57.960 58.200 0.001 0.000 1.039 134 S CB 1.091 64.293 63.200 0.002 0.000 0.902 134 S HN 0.553 nan 8.310 nan 0.000 0.516 135 A N 2.063 124.883 122.820 -0.000 0.000 1.929 135 A HA 0.051 4.370 4.320 -0.001 0.000 0.216 135 A C 0.785 178.369 177.584 0.001 0.000 1.176 135 A CA 0.832 52.868 52.037 -0.000 0.000 0.628 135 A CB -0.251 18.748 19.000 -0.001 0.000 0.816 135 A HN 0.893 nan 8.150 nan 0.000 0.444 136 E N -1.910 118.291 120.200 0.001 0.000 2.446 136 E HA 0.523 4.872 4.350 -0.001 0.000 0.276 136 E C -1.973 174.629 176.600 0.003 0.000 0.969 136 E CA -0.950 55.451 56.400 0.002 0.000 0.800 136 E CB 1.114 30.815 29.700 0.002 0.000 1.341 136 E HN -0.072 nan 8.360 nan 0.000 0.460 137 D N 0.372 120.775 120.400 0.004 0.000 2.440 137 D HA 0.184 4.823 4.640 -0.001 0.000 0.252 137 D C -0.094 176.209 176.300 0.006 0.000 1.180 137 D CA -0.447 53.556 54.000 0.005 0.000 0.894 137 D CB 1.260 42.063 40.800 0.005 0.000 1.111 137 D HN 0.450 nan 8.370 nan 0.000 0.544 138 K N 1.355 121.759 120.400 0.007 0.000 2.296 138 K HA 0.035 4.354 4.320 -0.001 0.000 0.200 138 K C 1.733 178.337 176.600 0.007 0.000 1.048 138 K CA 0.510 56.801 56.287 0.007 0.000 0.966 138 K CB 0.424 32.929 32.500 0.009 0.000 0.754 138 K HN 0.387 nan 8.250 nan 0.000 0.466 139 G N 1.693 110.498 108.800 0.008 0.000 2.402 139 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 139 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 139 G C 1.661 176.563 174.900 0.004 0.000 1.162 139 G CA 0.879 45.983 45.100 0.007 0.000 0.777 139 G HN 0.319 nan 8.290 nan 0.000 0.539 140 A N 0.518 123.340 122.820 0.004 0.000 1.873 140 A HA -0.045 4.274 4.320 -0.001 0.000 0.215 140 A C 2.328 179.913 177.584 0.002 0.000 1.186 140 A CA 1.874 53.913 52.037 0.003 0.000 0.616 140 A CB -0.472 18.530 19.000 0.003 0.000 0.823 140 A HN 0.423 nan 8.150 nan 0.000 0.442 141 Q N -0.532 119.270 119.800 0.002 0.000 2.061 141 Q HA -0.151 4.188 4.340 -0.001 0.000 0.204 141 Q C 2.386 178.387 176.000 0.001 0.000 0.984 141 Q CA 1.614 57.418 55.803 0.002 0.000 0.846 141 Q CB -0.419 28.320 28.738 0.002 0.000 0.902 141 Q HN 0.682 nan 8.270 nan 0.000 0.421 142 A N 0.334 123.155 122.820 0.001 0.000 1.969 142 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 142 A C 2.187 179.770 177.584 -0.002 0.000 1.169 142 A CA 1.739 53.776 52.037 -0.001 0.000 0.635 142 A CB -0.663 18.337 19.000 -0.001 0.000 0.810 142 A HN 0.335 nan 8.150 nan 0.000 0.445 143 T N -0.397 114.156 114.554 -0.002 0.000 2.857 143 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 143 T C 1.873 176.572 174.700 -0.001 0.000 1.048 143 T CA 1.370 63.468 62.100 -0.003 0.000 1.139 143 T CB -0.390 68.476 68.868 -0.004 0.000 0.874 143 T HN 0.156 nan 8.240 nan 0.000 0.455 144 V N 2.002 121.916 119.914 0.000 0.000 2.287 144 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 144 V C 2.957 179.051 176.094 0.001 0.000 1.053 144 V CA 1.788 64.089 62.300 0.001 0.000 1.027 144 V CB -1.306 30.517 31.823 0.001 0.000 0.646 144 V HN 0.538 nan 8.190 nan 0.000 0.447 145 A N -0.005 122.816 122.820 0.001 0.000 1.883 145 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 145 A C 2.430 180.015 177.584 0.002 0.000 1.186 145 A CA 2.328 54.366 52.037 0.001 0.000 0.624 145 A CB -0.850 18.150 19.000 0.000 0.000 0.822 145 A HN 0.590 nan 8.150 nan 0.000 0.444 146 A N -0.414 122.407 122.820 0.001 0.000 1.873 146 A HA -0.005 4.315 4.320 -0.001 0.000 0.215 146 A C 2.194 179.782 177.584 0.005 0.000 1.186 146 A CA 1.481 53.519 52.037 0.002 0.000 0.616 146 A CB -0.576 18.424 19.000 -0.002 0.000 0.823 146 A HN 0.468 nan 8.150 nan 0.000 0.442 147 L N -0.923 120.303 121.223 0.004 0.000 2.056 147 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 147 L C 3.097 179.970 176.870 0.005 0.000 1.078 147 L CA 0.995 55.839 54.840 0.005 0.000 0.749 147 L CB -0.576 41.486 42.059 0.004 0.000 0.901 147 L HN 0.440 nan 8.230 nan 0.000 0.433 148 A N -0.285 122.538 122.820 0.004 0.000 1.933 148 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 148 A C 2.337 179.925 177.584 0.006 0.000 1.175 148 A CA 2.246 54.286 52.037 0.004 0.000 0.628 148 A CB -0.803 18.199 19.000 0.003 0.000 0.814 148 A HN 0.392 nan 8.150 nan 0.000 0.444 149 T N 0.154 114.712 114.554 0.007 0.000 2.857 149 T HA 0.088 4.437 4.350 -0.001 0.000 0.266 149 T C 2.208 176.915 174.700 0.011 0.000 1.048 149 T CA 1.245 63.350 62.100 0.009 0.000 1.139 149 T CB -0.357 68.515 68.868 0.008 0.000 0.874 149 T HN 0.567 nan 8.240 nan 0.000 0.455 150 A N 1.353 124.180 122.820 0.012 0.000 1.902 150 A HA 0.046 4.365 4.320 -0.001 0.000 0.217 150 A C 2.274 179.864 177.584 0.010 0.000 1.181 150 A CA 1.118 53.163 52.037 0.014 0.000 0.623 150 A CB -0.805 18.205 19.000 0.017 0.000 0.818 150 A HN 0.460 nan 8.150 nan 0.000 0.443 151 L N -0.980 120.247 121.223 0.006 0.000 2.093 151 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 151 L C 2.766 179.638 176.870 0.004 0.000 1.085 151 L CA 1.613 56.452 54.840 -0.001 0.000 0.755 151 L CB -0.757 41.300 42.059 -0.004 0.000 0.904 151 L HN 0.327 nan 8.230 nan 0.000 0.435 152 T N 0.272 114.832 114.554 0.011 0.000 2.708 152 T HA -0.145 4.204 4.350 -0.001 0.000 0.266 152 T C 1.950 176.667 174.700 0.027 0.000 1.037 152 T CA 1.216 63.326 62.100 0.018 0.000 1.146 152 T CB -0.198 68.679 68.868 0.015 0.000 0.865 152 T HN 0.185 nan 8.240 nan 0.000 0.435 153 L N 0.510 121.748 121.223 0.025 0.000 2.141 153 L HA -0.016 4.323 4.340 -0.001 0.000 0.209 153 L C 2.816 179.713 176.870 0.044 0.000 1.094 153 L CA 1.084 55.943 54.840 0.031 0.000 0.763 153 L CB -0.466 41.608 42.059 0.024 0.000 0.908 153 L HN 0.164 nan 8.230 nan 0.000 0.437 154 R N 0.415 120.935 120.500 0.034 0.000 2.096 154 R HA -0.232 4.107 4.340 -0.001 0.000 0.235 154 R C 2.171 178.514 176.300 0.072 0.000 1.127 154 R CA 1.736 57.855 56.100 0.031 0.000 0.968 154 R CB 0.013 30.304 30.300 -0.015 0.000 0.861 154 R HN 0.185 nan 8.270 nan 0.000 0.440 155 E N 0.436 120.678 120.200 0.070 0.000 2.152 155 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 155 E C 1.841 178.578 176.600 0.229 0.000 0.983 155 E CA 0.899 57.400 56.400 0.169 0.000 0.818 155 E CB -0.042 29.707 29.700 0.082 0.000 0.758 155 E HN 0.405 nan 8.360 nan 0.000 0.467 156 L N -0.274 121.019 121.223 0.117 0.000 2.240 156 L HA 0.085 4.424 4.340 -0.001 0.000 0.211 156 L C 1.403 178.305 176.870 0.054 0.000 1.106 156 L CA 0.363 55.243 54.840 0.068 0.000 0.793 156 L CB -0.026 42.057 42.059 0.040 0.000 0.927 156 L HN -0.046 nan 8.230 nan 0.000 0.446 157 R N -0.251 120.305 120.500 0.092 0.000 2.531 157 R HA 0.497 4.836 4.340 -0.001 0.000 0.260 157 R C 0.198 176.542 176.300 0.073 0.000 1.144 157 R CA -0.394 55.748 56.100 0.069 0.000 1.171 157 R CB 0.462 30.803 30.300 0.068 0.000 1.199 157 R HN 0.013 nan 8.270 nan 0.000 0.594 158 A N 2.252 125.093 122.820 0.035 0.000 2.537 158 A HA 0.062 4.381 4.320 -0.001 0.000 0.260 158 A C -0.553 177.076 177.584 0.075 0.000 1.082 158 A CA 0.457 52.492 52.037 -0.003 0.000 0.765 158 A CB -0.434 18.568 19.000 0.004 0.000 1.019 158 A HN 0.834 nan 8.150 nan 0.000 0.507 159 H N 1.508 120.578 119.070 0.000 0.000 3.287 159 H HA 0.416 4.971 4.556 -0.002 0.000 0.329 159 H C -0.368 174.960 175.328 0.000 0.000 1.130 159 H CA -0.022 56.026 56.048 0.000 0.000 1.593 159 H CB -0.089 29.674 29.762 0.001 0.000 1.916 159 H HN 0.679 nan 8.280 nan 0.000 0.503 160 S N 0.000 115.728 115.700 0.047 0.000 2.498 160 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 160 S CA 0.000 58.208 58.200 0.014 0.000 1.107 160 S CB 0.000 63.206 63.200 0.010 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517