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 3oi3_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.275 176.300 -0.042 0.000 0.893 6 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 6 R CB 0.000 30.271 30.300 -0.049 0.000 0.687 7 M N -0.930 118.648 119.600 -0.036 0.000 1.718 7 M HA 0.339 4.819 4.480 -0.000 0.000 0.549 7 M C -0.416 175.878 176.300 -0.009 0.000 2.212 7 M CA -0.563 54.728 55.300 -0.015 0.000 0.689 7 M CB -0.244 32.347 32.600 -0.015 0.000 4.175 7 M HN -0.020 nan 8.290 nan 0.000 0.823 8 K N 1.330 121.715 120.400 -0.025 0.000 2.402 8 K HA -0.229 4.091 4.320 -0.000 0.000 0.294 8 K C -0.857 175.756 176.600 0.022 0.000 1.526 8 K CA 1.578 57.830 56.287 -0.059 0.000 0.866 8 K CB -1.370 31.041 32.500 -0.147 0.000 0.934 8 K HN 0.586 nan 8.250 nan 0.000 0.920 9 Y N -0.228 120.081 120.300 0.016 0.000 2.328 9 Y HA 0.771 5.321 4.550 -0.000 0.000 0.337 9 Y C 0.382 176.295 175.900 0.022 0.000 0.966 9 Y CA -0.965 57.146 58.100 0.017 0.000 1.136 9 Y CB 1.338 39.804 38.460 0.011 0.000 1.170 9 Y HN 0.450 nan 8.280 nan 0.000 0.470 10 R N 2.166 122.834 120.500 0.279 0.000 2.762 10 R HA 0.503 4.843 4.340 -0.000 0.000 0.271 10 R C -1.778 174.597 176.300 0.124 0.000 1.038 10 R CA -1.572 54.637 56.100 0.181 0.000 0.906 10 R CB 1.645 32.027 30.300 0.136 0.000 1.259 10 R HN 0.774 nan 8.270 nan 0.000 0.457 11 K N 1.633 122.078 120.400 0.075 0.000 4.685 11 K HA -0.142 4.178 4.320 -0.000 0.000 0.926 11 K C -1.712 174.908 176.600 0.033 0.000 1.632 11 K CA 0.236 56.533 56.287 0.016 0.000 1.408 11 K CB -0.257 32.251 32.500 0.012 0.000 2.811 11 K HN 0.699 nan 8.250 nan 0.000 0.212 12 Q N 2.781 122.577 119.800 -0.007 0.000 2.495 12 Q HA 0.426 4.766 4.340 -0.000 0.000 0.287 12 Q C -0.520 175.465 176.000 -0.024 0.000 1.078 12 Q CA -1.171 54.635 55.803 0.006 0.000 0.793 12 Q CB 1.408 30.150 28.738 0.007 0.000 1.459 12 Q HN 0.482 nan 8.270 nan 0.000 0.422 13 Q N 0.197 119.998 119.800 0.002 0.000 2.726 13 Q HA -0.028 4.312 4.340 -0.000 0.000 0.242 13 Q C 0.693 176.696 176.000 0.004 0.000 1.130 13 Q CA 0.743 56.552 55.803 0.010 0.000 1.031 13 Q CB 0.605 29.359 28.738 0.027 0.000 1.326 13 Q HN 0.673 nan 8.270 nan 0.000 0.572 14 R N -0.133 120.402 120.500 0.059 0.000 2.175 14 R HA 0.150 4.490 4.340 -0.000 0.000 0.202 14 R C 0.429 176.857 176.300 0.214 0.000 1.018 14 R CA 0.714 56.905 56.100 0.152 0.000 1.029 14 R CB 0.005 30.451 30.300 0.242 0.000 0.959 14 R HN 0.909 nan 8.270 nan 0.000 0.480 15 G N 1.225 110.110 108.800 0.141 0.000 2.915 15 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.291 15 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.291 15 G C -0.750 174.267 174.900 0.194 0.000 1.445 15 G CA 0.172 45.354 45.100 0.137 0.000 0.938 15 G HN 0.411 nan 8.290 nan 0.000 0.556 16 R N -1.274 119.315 120.500 0.149 0.000 2.867 16 R HA 0.573 4.913 4.340 -0.000 0.000 0.268 16 R C -0.105 176.272 176.300 0.128 0.000 1.014 16 R CA -1.141 55.045 56.100 0.143 0.000 0.946 16 R CB 0.914 31.261 30.300 0.078 0.000 1.208 16 R HN 0.556 nan 8.270 nan 0.000 0.477 17 L N 3.930 125.220 121.223 0.112 0.000 2.356 17 L HA 0.324 4.664 4.340 -0.000 0.000 0.282 17 L C 0.249 177.149 176.870 0.049 0.000 1.132 17 L CA -0.212 54.682 54.840 0.090 0.000 0.923 17 L CB 0.176 42.282 42.059 0.078 0.000 1.278 17 L HN 0.509 nan 8.230 nan 0.000 0.436 18 K N 1.641 122.069 120.400 0.047 0.000 2.842 18 K HA 0.443 4.763 4.320 -0.000 0.000 0.310 18 K C 0.801 177.416 176.600 0.025 0.000 0.992 18 K CA -0.557 55.749 56.287 0.031 0.000 1.207 18 K CB 0.120 32.638 32.500 0.030 0.000 1.478 18 K HN 0.547 nan 8.250 nan 0.000 0.601 19 G N 0.341 109.153 108.800 0.020 0.000 2.411 19 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.256 19 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.256 19 G C 0.663 175.574 174.900 0.017 0.000 0.757 19 G CA 0.680 45.790 45.100 0.017 0.000 0.985 19 G HN 0.590 nan 8.290 nan 0.000 0.334 20 A N 2.796 125.624 122.820 0.014 0.000 2.277 20 A HA 0.055 4.375 4.320 -0.000 0.000 0.208 20 A C 2.355 179.944 177.584 0.008 0.000 1.202 20 A CA 1.648 53.692 52.037 0.013 0.000 0.762 20 A CB -0.531 18.476 19.000 0.011 0.000 0.770 20 A HN 0.826 nan 8.150 nan 0.000 0.487 21 T N 0.158 114.718 114.554 0.009 0.000 2.931 21 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 21 T C 0.945 175.642 174.700 -0.005 0.000 1.133 21 T CA 1.584 63.687 62.100 0.004 0.000 1.115 21 T CB -0.170 68.702 68.868 0.008 0.000 0.808 21 T HN 0.277 nan 8.240 nan 0.000 0.561 22 K N 1.072 121.467 120.400 -0.007 0.000 3.167 22 K HA 0.423 4.742 4.320 -0.000 0.000 0.208 22 K C 0.517 177.101 176.600 -0.027 0.000 1.159 22 K CA -0.360 55.913 56.287 -0.023 0.000 1.018 22 K CB 0.749 33.236 32.500 -0.021 0.000 0.927 22 K HN 0.240 nan 8.250 nan 0.000 0.476 23 G N -0.584 108.203 108.800 -0.022 0.000 4.951 23 G HA2 0.378 4.337 3.960 -0.000 0.000 0.282 23 G HA3 0.378 4.337 3.960 -0.000 0.000 0.282 23 G C 0.492 175.380 174.900 -0.021 0.000 1.301 23 G CA -0.409 44.679 45.100 -0.020 0.000 0.975 23 G HN 0.279 nan 8.290 nan 0.000 0.589 24 G N -0.208 108.567 108.800 -0.041 0.000 4.000 24 G HA2 0.221 4.181 3.960 -0.000 0.000 0.260 24 G HA3 0.221 4.181 3.960 -0.000 0.000 0.260 24 G C -0.116 174.738 174.900 -0.076 0.000 1.047 24 G CA -0.381 44.700 45.100 -0.032 0.000 0.860 24 G HN 0.267 nan 8.290 nan 0.000 0.464 25 D N 0.676 120.980 120.400 -0.160 0.000 2.560 25 D HA 0.230 4.870 4.640 -0.000 0.000 0.226 25 D C 0.004 176.181 176.300 -0.206 0.000 1.222 25 D CA 1.215 55.011 54.000 -0.340 0.000 0.880 25 D CB 0.261 40.899 40.800 -0.270 0.000 1.234 25 D HN 0.470 nan 8.370 nan 0.000 0.515 26 Y N -2.780 117.446 120.300 -0.123 0.000 2.581 26 Y HA 0.506 5.056 4.550 -0.000 0.000 0.345 26 Y C -0.571 175.296 175.900 -0.055 0.000 1.036 26 Y CA -1.723 56.322 58.100 -0.091 0.000 1.042 26 Y CB 0.111 38.471 38.460 -0.166 0.000 1.289 26 Y HN 0.111 nan 8.280 nan 0.000 0.471 27 V N 0.447 120.479 119.914 0.196 0.000 2.644 27 V HA 0.362 4.482 4.120 -0.000 0.000 0.305 27 V C 0.616 176.796 176.094 0.143 0.000 1.053 27 V CA 0.791 63.156 62.300 0.108 0.000 1.186 27 V CB -0.042 31.808 31.823 0.045 0.000 0.895 27 V HN 1.189 nan 8.190 nan 0.000 0.490 28 A N 2.957 125.755 122.820 -0.037 0.000 2.242 28 A HA 0.654 4.974 4.320 -0.000 0.000 0.205 28 A C 0.440 177.481 177.584 -0.905 0.000 1.353 28 A CA 0.088 51.910 52.037 -0.359 0.000 1.005 28 A CB 0.288 19.008 19.000 -0.467 0.000 1.127 28 A HN 0.670 nan 8.150 nan 0.000 0.498 29 F N -1.382 118.375 119.950 -0.321 0.000 3.043 29 F HA 0.665 5.192 4.527 -0.000 0.000 0.357 29 F C 1.328 176.762 175.800 -0.610 0.000 1.302 29 F CA -0.808 56.797 58.000 -0.658 0.000 1.069 29 F CB -0.461 37.675 39.000 -1.441 0.000 1.539 29 F HN 0.358 nan 8.300 nan 0.000 0.505 30 G N 0.676 109.133 108.800 -0.572 0.000 2.894 30 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.562 30 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.562 30 G C -0.104 174.759 174.900 -0.062 0.000 1.424 30 G CA 0.545 45.577 45.100 -0.113 0.000 0.958 30 G HN 0.711 nan 8.290 nan 0.000 0.555 31 D N -1.286 119.103 120.400 -0.017 0.000 2.514 31 D HA 0.103 4.743 4.640 -0.000 0.000 0.249 31 D C 0.320 176.367 176.300 -0.423 0.000 1.036 31 D CA 0.874 54.735 54.000 -0.232 0.000 0.911 31 D CB 0.507 41.146 40.800 -0.269 0.000 1.145 31 D HN 0.376 nan 8.370 nan 0.000 0.495 32 Y N 0.542 120.899 120.300 0.095 0.000 2.446 32 Y HA 0.557 5.107 4.550 -0.000 0.000 0.338 32 Y C 0.812 176.783 175.900 0.118 0.000 1.055 32 Y CA -0.746 57.412 58.100 0.097 0.000 1.101 32 Y CB 2.307 40.826 38.460 0.097 0.000 1.221 32 Y HN -0.232 nan 8.280 nan 0.000 0.460 33 G N 1.452 110.403 108.800 0.251 0.000 2.571 33 G HA2 0.538 4.498 3.960 -0.000 0.000 0.304 33 G HA3 0.538 4.498 3.960 -0.000 0.000 0.304 33 G C -2.380 172.630 174.900 0.183 0.000 1.314 33 G CA -0.711 44.507 45.100 0.197 0.000 0.975 33 G HN 0.421 nan 8.290 nan 0.000 0.485 34 L N 2.634 123.979 121.223 0.204 0.000 2.295 34 L HA 0.614 4.954 4.340 -0.000 0.000 0.281 34 L C -0.108 176.855 176.870 0.154 0.000 1.018 34 L CA -1.051 53.901 54.840 0.186 0.000 0.841 34 L CB 1.080 43.298 42.059 0.264 0.000 1.218 34 L HN 0.360 nan 8.230 nan 0.000 0.424 35 V N 5.682 125.655 119.914 0.099 0.000 2.481 35 V HA 0.828 4.948 4.120 -0.000 0.000 0.286 35 V C 0.567 176.696 176.094 0.059 0.000 1.042 35 V CA -0.243 62.095 62.300 0.065 0.000 0.928 35 V CB 1.479 33.331 31.823 0.047 0.000 0.986 35 V HN 0.989 nan 8.190 nan 0.000 0.462 36 A N 5.663 128.510 122.820 0.045 0.000 2.425 36 A HA 0.487 4.807 4.320 -0.000 0.000 0.242 36 A C 0.603 178.206 177.584 0.031 0.000 1.077 36 A CA -0.063 52.000 52.037 0.043 0.000 0.781 36 A CB 0.405 19.426 19.000 0.035 0.000 1.020 36 A HN 1.043 nan 8.150 nan 0.000 0.494 37 L N -0.277 120.963 121.223 0.028 0.000 2.749 37 L HA 0.218 4.558 4.340 -0.000 0.000 0.242 37 L C 0.144 177.024 176.870 0.017 0.000 1.103 37 L CA 0.447 55.299 54.840 0.021 0.000 0.906 37 L CB 0.175 42.246 42.059 0.019 0.000 1.228 37 L HN 0.853 nan 8.230 nan 0.000 0.517 38 E N 0.271 120.481 120.200 0.017 0.000 2.367 38 E HA 0.348 4.698 4.350 -0.000 0.000 0.273 38 E C -2.617 173.991 176.600 0.014 0.000 0.903 38 E CA -2.200 54.206 56.400 0.010 0.000 0.764 38 E CB 1.622 31.323 29.700 0.003 0.000 1.252 38 E HN -0.196 nan 8.360 nan 0.000 0.446 39 P HA 0.267 nan 4.420 nan 0.000 0.271 39 P C -1.167 176.134 177.300 0.003 0.000 1.216 39 P CA -0.037 63.075 63.100 0.020 0.000 0.776 39 P CB 1.033 32.741 31.700 0.014 0.000 0.881 40 A N 2.643 125.488 122.820 0.042 0.000 2.608 40 A HA 0.497 4.817 4.320 -0.000 0.000 0.292 40 A C -1.771 175.932 177.584 0.198 0.000 1.066 40 A CA -0.700 51.352 52.037 0.025 0.000 0.676 40 A CB 0.732 19.748 19.000 0.027 0.000 1.277 40 A HN 0.336 nan 8.150 nan 0.000 0.413 41 W N 1.722 123.012 121.300 -0.018 0.000 2.433 41 W HA 0.505 5.165 4.660 -0.000 0.000 0.331 41 W C -0.550 175.937 176.519 -0.053 0.000 1.110 41 W CA -1.066 56.260 57.345 -0.032 0.000 1.450 41 W CB 0.053 29.489 29.460 -0.040 0.000 1.348 41 W HN 0.344 nan 8.180 nan 0.000 0.415 42 I N 2.977 123.647 120.570 0.167 0.000 2.496 42 I HA 0.041 4.211 4.170 -0.000 0.000 0.285 42 I C 1.267 177.414 176.117 0.051 0.000 1.080 42 I CA 0.036 61.390 61.300 0.090 0.000 1.404 42 I CB 0.619 38.667 38.000 0.081 0.000 1.403 42 I HN 0.257 nan 8.210 nan 0.000 0.539 43 T N 3.424 117.992 114.554 0.024 0.000 2.882 43 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 43 T C 1.303 176.002 174.700 -0.002 0.000 0.992 43 T CA -0.258 61.833 62.100 -0.016 0.000 1.076 43 T CB 1.392 70.227 68.868 -0.055 0.000 0.961 43 T HN 0.683 nan 8.240 nan 0.000 0.490 44 A N 3.467 126.278 122.820 -0.016 0.000 1.906 44 A HA -0.286 4.034 4.320 -0.000 0.000 0.222 44 A C 2.456 180.050 177.584 0.017 0.000 1.282 44 A CA 2.494 54.526 52.037 -0.009 0.000 0.675 44 A CB -1.212 17.789 19.000 0.003 0.000 0.838 44 A HN 0.967 nan 8.150 nan 0.000 0.469 45 Q N -0.490 119.317 119.800 0.012 0.000 2.118 45 Q HA -0.330 4.010 4.340 -0.000 0.000 0.211 45 Q C 2.072 178.084 176.000 0.021 0.000 0.998 45 Q CA 2.375 58.186 55.803 0.013 0.000 0.872 45 Q CB -0.771 27.968 28.738 0.002 0.000 0.925 45 Q HN 0.903 nan 8.270 nan 0.000 0.414 46 Q N 0.195 120.011 119.800 0.025 0.000 2.020 46 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 46 Q C 2.436 178.481 176.000 0.076 0.000 0.974 46 Q CA 0.919 56.746 55.803 0.040 0.000 0.829 46 Q CB -0.193 28.573 28.738 0.046 0.000 0.894 46 Q HN 0.278 nan 8.270 nan 0.000 0.433 47 I N 1.044 121.686 120.570 0.120 0.000 2.091 47 I HA -0.389 3.781 4.170 -0.000 0.000 0.240 47 I C 2.517 178.728 176.117 0.158 0.000 1.046 47 I CA 1.789 63.224 61.300 0.225 0.000 1.306 47 I CB -0.239 37.860 38.000 0.166 0.000 1.018 47 I HN 0.246 nan 8.210 nan 0.000 0.404 48 E N 0.966 121.220 120.200 0.091 0.000 2.058 48 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 48 E C 2.059 178.671 176.600 0.021 0.000 0.997 48 E CA 1.857 58.292 56.400 0.058 0.000 0.801 48 E CB -0.371 29.353 29.700 0.040 0.000 0.746 48 E HN 0.462 nan 8.360 nan 0.000 0.450 49 A N 0.728 123.555 122.820 0.011 0.000 1.917 49 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 49 A C 2.446 179.995 177.584 -0.058 0.000 1.182 49 A CA 2.540 54.567 52.037 -0.016 0.000 0.633 49 A CB -1.097 17.898 19.000 -0.009 0.000 0.819 49 A HN 0.429 nan 8.150 nan 0.000 0.448 50 A N -0.685 122.081 122.820 -0.089 0.000 1.840 50 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 50 A C 2.215 179.627 177.584 -0.287 0.000 1.198 50 A CA 1.480 53.377 52.037 -0.234 0.000 0.608 50 A CB -0.626 18.144 19.000 -0.382 0.000 0.839 50 A HN 0.518 nan 8.150 nan 0.000 0.443 51 R N -0.264 120.106 120.500 -0.215 0.000 2.179 51 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 51 R C 2.122 178.370 176.300 -0.087 0.000 1.119 51 R CA 2.698 58.742 56.100 -0.094 0.000 0.915 51 R CB -1.007 29.331 30.300 0.064 0.000 0.870 51 R HN 0.388 nan 8.270 nan 0.000 0.432 52 V N 0.804 120.686 119.914 -0.052 0.000 2.287 52 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 52 V C 2.420 178.463 176.094 -0.084 0.000 1.053 52 V CA 2.387 64.658 62.300 -0.048 0.000 1.027 52 V CB -0.826 30.982 31.823 -0.024 0.000 0.646 52 V HN 0.604 nan 8.190 nan 0.000 0.447 53 A N -0.678 122.083 122.820 -0.098 0.000 1.971 53 A HA -0.348 3.972 4.320 -0.000 0.000 0.222 53 A C 2.249 179.731 177.584 -0.170 0.000 1.182 53 A CA 2.924 54.894 52.037 -0.112 0.000 0.649 53 A CB -0.625 18.307 19.000 -0.113 0.000 0.818 53 A HN 0.690 nan 8.150 nan 0.000 0.458 54 M N -1.055 118.407 119.600 -0.229 0.000 2.095 54 M HA -0.070 4.410 4.480 -0.000 0.000 0.257 54 M C 2.209 178.174 176.300 -0.559 0.000 1.089 54 M CA 1.859 56.940 55.300 -0.365 0.000 1.138 54 M CB -0.300 32.121 32.600 -0.299 0.000 1.303 54 M HN 0.411 nan 8.290 nan 0.000 0.422 55 V N 0.323 120.070 119.914 -0.279 0.000 2.277 55 V HA -0.412 3.708 4.120 -0.000 0.000 0.255 55 V C 2.178 178.187 176.094 -0.142 0.000 1.074 55 V CA 2.747 65.001 62.300 -0.077 0.000 1.058 55 V CB -0.747 31.109 31.823 0.056 0.000 0.656 55 V HN 0.627 nan 8.190 nan 0.000 0.449 56 R N -0.080 120.339 120.500 -0.134 0.000 2.112 56 R HA -0.247 4.093 4.340 -0.000 0.000 0.242 56 R C 2.564 178.791 176.300 -0.123 0.000 1.137 56 R CA 2.472 58.518 56.100 -0.090 0.000 0.944 56 R CB -1.216 29.042 30.300 -0.071 0.000 0.857 56 R HN 0.882 nan 8.270 nan 0.000 0.435 57 H N -0.535 118.345 119.070 -0.317 0.000 2.543 57 H HA -0.126 4.430 4.556 -0.000 0.000 0.286 57 H C -0.597 174.627 175.328 -0.174 0.000 1.037 57 H CA 1.229 57.111 56.048 -0.275 0.000 1.250 57 H CB 0.090 29.651 29.762 -0.335 0.000 1.373 57 H HN 0.205 nan 8.280 nan 0.000 0.580 58 F N 0.546 120.443 119.950 -0.090 0.000 2.769 58 F HA 0.343 4.869 4.527 -0.000 0.000 0.358 58 F C -0.202 175.560 175.800 -0.064 0.000 1.285 58 F CA -1.837 56.087 58.000 -0.126 0.000 1.199 58 F CB -0.772 38.198 39.000 -0.050 0.000 1.558 58 F HN -0.160 nan 8.300 nan 0.000 0.583 59 R N 0.895 121.470 120.500 0.125 0.000 2.587 59 R HA 0.046 4.386 4.340 -0.000 0.000 0.268 59 R C 0.612 176.965 176.300 0.089 0.000 0.978 59 R CA 0.067 56.219 56.100 0.087 0.000 1.097 59 R CB 0.256 30.573 30.300 0.028 0.000 0.917 59 R HN 0.798 nan 8.270 nan 0.000 0.414 60 R N 1.476 122.015 120.500 0.066 0.000 2.992 60 R HA -0.203 4.137 4.340 -0.000 0.000 0.263 60 R C -0.582 175.716 176.300 -0.003 0.000 0.902 60 R CA 0.775 56.890 56.100 0.026 0.000 0.667 60 R CB -1.417 28.889 30.300 0.010 0.000 1.504 60 R HN 1.010 nan 8.270 nan 0.000 0.489 61 G N 0.423 109.209 108.800 -0.024 0.000 3.306 61 G HA2 0.666 4.626 3.960 -0.000 0.000 0.202 61 G HA3 0.666 4.626 3.960 -0.000 0.000 0.202 61 G C 0.349 175.059 174.900 -0.318 0.000 1.673 61 G CA 0.275 45.236 45.100 -0.231 0.000 0.776 61 G HN 0.556 nan 8.290 nan 0.000 0.740 62 G N -0.883 107.624 108.800 -0.488 0.000 3.356 62 G HA2 0.525 4.485 3.960 -0.000 0.000 0.178 62 G HA3 0.525 4.485 3.960 -0.000 0.000 0.178 62 G C -0.916 173.905 174.900 -0.132 0.000 1.175 62 G CA -0.149 44.767 45.100 -0.305 0.000 0.840 62 G HN 0.593 nan 8.290 nan 0.000 0.658 63 K N -0.256 120.109 120.400 -0.059 0.000 2.443 63 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 63 K C -1.415 175.185 176.600 0.000 0.000 0.933 63 K CA -0.533 55.708 56.287 -0.076 0.000 0.792 63 K CB 1.713 34.132 32.500 -0.135 0.000 1.185 63 K HN 0.263 nan 8.250 nan 0.000 0.425 64 I N 5.050 125.583 120.570 -0.062 0.000 2.354 64 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 64 I C -0.945 175.084 176.117 -0.147 0.000 0.989 64 I CA -0.771 60.566 61.300 0.062 0.000 1.188 64 I CB 0.893 38.978 38.000 0.142 0.000 1.342 64 I HN 0.523 nan 8.210 nan 0.000 0.457 65 F N 7.128 127.140 119.950 0.103 0.000 2.404 65 F HA 0.479 5.006 4.527 -0.000 0.000 0.354 65 F C 0.356 176.187 175.800 0.051 0.000 1.122 65 F CA -0.843 57.150 58.000 -0.011 0.000 1.080 65 F CB 1.243 40.197 39.000 -0.078 0.000 1.131 65 F HN 0.275 nan 8.300 nan 0.000 0.471 66 I N 1.468 122.106 120.570 0.113 0.000 2.362 66 I HA 0.557 4.727 4.170 -0.000 0.000 0.289 66 I C 0.135 176.181 176.117 -0.118 0.000 0.994 66 I CA -0.537 60.750 61.300 -0.022 0.000 1.158 66 I CB 1.805 39.849 38.000 0.073 0.000 1.315 66 I HN 0.682 nan 8.210 nan 0.000 0.451 67 R N 4.323 124.703 120.500 -0.201 0.000 2.334 67 R HA 0.304 4.644 4.340 -0.000 0.000 0.212 67 R C 0.068 176.303 176.300 -0.109 0.000 0.897 67 R CA -0.074 55.954 56.100 -0.120 0.000 1.056 67 R CB 0.272 30.535 30.300 -0.061 0.000 1.046 67 R HN 0.755 nan 8.270 nan 0.000 0.513 68 I N -2.638 117.830 120.570 -0.169 0.000 2.676 68 I HA 0.521 4.691 4.170 -0.000 0.000 0.309 68 I C -0.610 175.537 176.117 0.049 0.000 0.990 68 I CA -1.010 60.242 61.300 -0.080 0.000 1.168 68 I CB 0.901 38.819 38.000 -0.137 0.000 1.343 68 I HN -0.169 nan 8.210 nan 0.000 0.482 69 F N 4.093 123.987 119.950 -0.093 0.000 2.639 69 F HA 0.586 5.113 4.527 -0.000 0.000 0.326 69 F C -2.871 172.901 175.800 -0.046 0.000 1.150 69 F CA -1.659 56.301 58.000 -0.067 0.000 1.057 69 F CB 1.768 40.725 39.000 -0.072 0.000 1.300 69 F HN 0.471 nan 8.300 nan 0.000 0.486 70 P HA 0.181 nan 4.420 nan 0.000 0.267 70 P C -0.873 176.005 177.300 -0.704 0.000 1.209 70 P CA 0.435 63.205 63.100 -0.549 0.000 0.763 70 P CB 1.158 32.610 31.700 -0.414 0.000 0.816 71 D N 0.752 120.990 120.400 -0.270 0.000 2.489 71 D HA 0.001 4.641 4.640 -0.000 0.000 0.343 71 D C 0.066 176.374 176.300 0.013 0.000 1.295 71 D CA -0.019 53.901 54.000 -0.133 0.000 0.908 71 D CB -0.397 40.410 40.800 0.012 0.000 1.382 71 D HN 0.267 nan 8.370 nan 0.000 0.468 72 K N 1.996 122.377 120.400 -0.031 0.000 2.263 72 K HA 0.368 4.687 4.320 -0.000 0.000 0.282 72 K C -2.625 173.948 176.600 -0.045 0.000 1.089 72 K CA -1.756 54.474 56.287 -0.095 0.000 0.907 72 K CB 1.006 33.317 32.500 -0.316 0.000 1.148 72 K HN -0.143 nan 8.250 nan 0.000 0.470 73 P HA -0.083 nan 4.420 nan 0.000 0.268 73 P C -1.491 175.652 177.300 -0.261 0.000 1.204 73 P CA 0.070 62.991 63.100 -0.298 0.000 0.768 73 P CB 0.229 31.857 31.700 -0.121 0.000 0.842 74 Y N 3.219 123.257 120.300 -0.436 0.000 2.478 74 Y HA 0.301 4.851 4.550 -0.000 0.000 0.329 74 Y C 0.187 175.991 175.900 -0.160 0.000 0.967 74 Y CA -0.448 57.506 58.100 -0.243 0.000 1.255 74 Y CB 0.296 38.663 38.460 -0.155 0.000 1.103 74 Y HN 0.330 nan 8.280 nan 0.000 0.497 75 T N 2.206 116.487 114.554 -0.454 0.000 2.898 75 T HA 0.340 4.690 4.350 -0.000 0.000 0.301 75 T C -0.532 173.922 174.700 -0.410 0.000 1.049 75 T CA -0.679 61.218 62.100 -0.339 0.000 1.095 75 T CB 1.524 70.258 68.868 -0.223 0.000 0.976 75 T HN 0.714 nan 8.240 nan 0.000 0.539 76 K N 0.742 121.026 120.400 -0.194 0.000 2.550 76 K HA 0.293 4.613 4.320 -0.000 0.000 0.252 76 K C -0.965 175.598 176.600 -0.062 0.000 0.943 76 K CA -0.772 55.443 56.287 -0.119 0.000 0.806 76 K CB 1.628 34.108 32.500 -0.032 0.000 1.289 76 K HN 0.579 nan 8.250 nan 0.000 0.435 77 K N 3.851 124.222 120.400 -0.048 0.000 2.350 77 K HA 0.146 4.466 4.320 -0.000 0.000 0.279 77 K C -1.898 174.693 176.600 -0.015 0.000 1.027 77 K CA -1.604 54.665 56.287 -0.030 0.000 0.969 77 K CB 0.771 33.256 32.500 -0.025 0.000 0.954 77 K HN 0.422 nan 8.250 nan 0.000 0.474 78 P HA 0.010 nan 4.420 nan 0.000 0.286 78 P C -0.442 176.857 177.300 -0.001 0.000 1.577 78 P CA 0.271 63.369 63.100 -0.004 0.000 0.805 78 P CB -0.316 31.382 31.700 -0.004 0.000 1.706 79 L N -3.367 117.855 121.223 -0.001 0.000 4.192 79 L HA -0.229 4.111 4.340 -0.000 0.000 0.403 79 L C 0.704 177.574 176.870 -0.001 0.000 1.163 79 L CA 0.665 55.506 54.840 0.001 0.000 0.937 79 L CB -2.144 39.917 42.059 0.003 0.000 2.134 79 L HN 0.096 nan 8.230 nan 0.000 0.754 80 E N -0.367 119.831 120.200 -0.004 0.000 3.892 80 E HA 0.644 4.994 4.350 -0.000 0.000 0.327 80 E C 1.256 177.853 176.600 -0.005 0.000 0.690 80 E CA 0.484 56.882 56.400 -0.004 0.000 1.780 80 E CB 0.199 29.896 29.700 -0.005 0.000 2.148 80 E HN -0.031 nan 8.360 nan 0.000 0.465 81 V N -1.538 118.372 119.914 -0.007 0.000 3.261 81 V HA 0.419 4.539 4.120 -0.000 0.000 0.212 81 V C 0.556 176.645 176.094 -0.008 0.000 1.381 81 V CA -0.063 62.233 62.300 -0.006 0.000 1.322 81 V CB 0.541 32.360 31.823 -0.005 0.000 1.188 81 V HN 0.223 nan 8.190 nan 0.000 0.520 82 R N -1.474 119.021 120.500 -0.009 0.000 4.402 82 R HA 0.503 4.843 4.340 -0.000 0.000 0.242 82 R C -1.169 175.124 176.300 -0.012 0.000 0.924 82 R CA -0.506 55.587 56.100 -0.011 0.000 0.684 82 R CB 0.191 30.485 30.300 -0.009 0.000 1.928 82 R HN 0.133 nan 8.270 nan 0.000 0.368 83 M N 0.221 119.814 119.600 -0.011 0.000 3.053 83 M HA -0.051 4.429 4.480 -0.000 0.000 0.194 83 M C -0.202 176.090 176.300 -0.014 0.000 1.068 83 M CA 1.193 56.486 55.300 -0.011 0.000 0.775 83 M CB -0.943 31.651 32.600 -0.010 0.000 1.763 83 M HN 1.157 nan 8.290 nan 0.000 0.723 84 G N 0.709 109.501 108.800 -0.014 0.000 2.760 84 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.246 84 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.246 84 G C -0.629 174.258 174.900 -0.021 0.000 1.359 84 G CA -0.221 44.869 45.100 -0.017 0.000 0.861 84 G HN 0.744 nan 8.290 nan 0.000 0.541 85 K N 0.256 120.641 120.400 -0.025 0.000 2.154 85 K HA 0.561 4.881 4.320 -0.000 0.000 0.264 85 K C 1.254 177.829 176.600 -0.042 0.000 1.008 85 K CA 0.143 56.409 56.287 -0.034 0.000 0.937 85 K CB 0.411 32.890 32.500 -0.034 0.000 1.002 85 K HN 1.555 nan 8.250 nan 0.000 0.469 86 G N 2.894 111.659 108.800 -0.058 0.000 2.168 86 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.240 86 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.240 86 G C 0.640 175.505 174.900 -0.059 0.000 1.080 86 G CA 0.265 45.324 45.100 -0.069 0.000 0.877 86 G HN 0.871 nan 8.290 nan 0.000 0.446 87 K N 2.075 122.448 120.400 -0.045 0.000 2.107 87 K HA -0.028 4.292 4.320 -0.000 0.000 0.211 87 K C 1.423 177.996 176.600 -0.045 0.000 1.049 87 K CA 2.002 58.269 56.287 -0.034 0.000 0.927 87 K CB -0.745 31.741 32.500 -0.024 0.000 0.714 87 K HN 2.240 nan 8.250 nan 0.000 0.452 88 G N -1.112 107.648 108.800 -0.067 0.000 2.733 88 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.686 88 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.686 88 G C -0.035 174.806 174.900 -0.099 0.000 1.373 88 G CA 0.125 45.164 45.100 -0.102 0.000 0.838 88 G HN 0.642 nan 8.290 nan 0.000 0.588 89 N N -1.781 116.826 118.700 -0.154 0.000 3.921 89 N HA -0.380 4.360 4.740 -0.000 0.000 0.220 89 N C 1.779 177.243 175.510 -0.077 0.000 0.235 89 N CA 3.481 56.405 53.050 -0.211 0.000 2.805 89 N CB -1.373 36.991 38.487 -0.205 0.000 1.351 89 N HN 2.124 nan 8.380 nan 0.000 0.341 90 V N 0.146 120.038 119.914 -0.036 0.000 0.650 90 V HA -0.455 3.665 4.120 -0.000 0.000 0.092 90 V C 1.957 178.064 176.094 0.021 0.000 1.318 90 V CA 3.433 65.736 62.300 0.005 0.000 3.227 90 V CB -1.570 30.264 31.823 0.018 0.000 0.465 90 V HN 0.865 nan 8.190 nan 0.000 0.461 91 E N 2.107 122.333 120.200 0.043 0.000 2.481 91 E HA 0.427 4.777 4.350 -0.000 0.000 0.195 91 E C 0.996 177.604 176.600 0.013 0.000 1.047 91 E CA 1.507 57.929 56.400 0.037 0.000 0.867 91 E CB 0.601 30.327 29.700 0.044 0.000 0.858 91 E HN 1.755 nan 8.360 nan 0.000 0.513 92 G N -0.565 108.205 108.800 -0.051 0.000 2.541 92 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.208 92 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.208 92 G C -1.129 173.462 174.900 -0.515 0.000 1.191 92 G CA -0.416 44.572 45.100 -0.187 0.000 1.217 92 G HN 0.114 nan 8.290 nan 0.000 0.566 93 Y N 0.058 120.332 120.300 -0.042 0.000 2.549 93 Y HA 0.701 5.251 4.550 -0.000 0.000 0.339 93 Y C 0.701 176.518 175.900 -0.138 0.000 1.053 93 Y CA -0.397 57.645 58.100 -0.097 0.000 1.105 93 Y CB 2.146 40.509 38.460 -0.162 0.000 1.258 93 Y HN 0.995 nan 8.280 nan 0.000 0.478 94 V N -0.956 118.929 119.914 -0.048 0.000 2.914 94 V HA 1.000 5.120 4.120 -0.000 0.000 0.314 94 V C -0.691 175.324 176.094 -0.132 0.000 1.084 94 V CA -1.354 60.891 62.300 -0.092 0.000 0.963 94 V CB 1.520 33.284 31.823 -0.098 0.000 1.025 94 V HN 0.962 nan 8.190 nan 0.000 0.432 95 A N 3.060 125.832 122.820 -0.079 0.000 2.249 95 A HA 0.721 5.041 4.320 -0.000 0.000 0.314 95 A C -0.162 177.427 177.584 0.008 0.000 1.290 95 A CA -0.608 51.389 52.037 -0.067 0.000 0.893 95 A CB 0.728 19.694 19.000 -0.057 0.000 1.165 95 A HN 1.322 nan 8.150 nan 0.000 0.530 96 V N 3.505 123.412 119.914 -0.013 0.000 2.458 96 V HA 0.081 4.201 4.120 -0.000 0.000 0.287 96 V C 0.120 176.275 176.094 0.102 0.000 1.009 96 V CA 0.437 62.807 62.300 0.118 0.000 1.091 96 V CB 0.586 32.452 31.823 0.072 0.000 0.960 96 V HN 0.544 nan 8.190 nan 0.000 0.476 97 V N 6.883 126.877 119.914 0.133 0.000 2.376 97 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 97 V C 0.178 176.312 176.094 0.066 0.000 1.015 97 V CA -0.932 61.410 62.300 0.071 0.000 0.834 97 V CB 1.520 33.377 31.823 0.056 0.000 1.001 97 V HN 0.831 nan 8.190 nan 0.000 0.428 98 K N 5.949 126.376 120.400 0.045 0.000 2.098 98 K HA 0.476 4.796 4.320 -0.000 0.000 0.261 98 K C -2.550 174.062 176.600 0.021 0.000 0.987 98 K CA -1.828 54.480 56.287 0.036 0.000 0.916 98 K CB 1.183 33.702 32.500 0.032 0.000 1.039 98 K HN 0.342 nan 8.250 nan 0.000 0.455 99 P HA -0.094 nan 4.420 nan 0.000 0.264 99 P C 0.514 177.820 177.300 0.009 0.000 1.193 99 P CA 0.834 63.943 63.100 0.015 0.000 0.763 99 P CB 0.521 32.230 31.700 0.014 0.000 0.810 100 G N 2.322 111.128 108.800 0.009 0.000 2.213 100 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 100 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 100 G C 0.383 175.275 174.900 -0.012 0.000 0.992 100 G CA -0.081 45.022 45.100 0.004 0.000 0.632 100 G HN 0.756 nan 8.290 nan 0.000 0.511 101 R N 0.806 121.294 120.500 -0.020 0.000 2.640 101 R HA 0.410 4.750 4.340 -0.000 0.000 0.270 101 R C 0.341 176.620 176.300 -0.036 0.000 1.024 101 R CA 0.341 56.414 56.100 -0.044 0.000 1.085 101 R CB 0.507 30.782 30.300 -0.041 0.000 0.963 101 R HN 0.253 nan 8.270 nan 0.000 0.426 102 V N 7.915 127.793 119.914 -0.059 0.000 2.353 102 V HA 0.103 4.223 4.120 -0.000 0.000 0.264 102 V C 1.003 177.054 176.094 -0.072 0.000 1.049 102 V CA -0.198 62.085 62.300 -0.029 0.000 0.896 102 V CB 0.676 32.486 31.823 -0.021 0.000 1.025 102 V HN 0.938 nan 8.190 nan 0.000 0.475 103 M N 2.433 121.975 119.600 -0.096 0.000 2.382 103 M HA 0.502 4.982 4.480 -0.000 0.000 0.247 103 M C -0.502 175.336 176.300 -0.770 0.000 1.104 103 M CA 0.851 55.928 55.300 -0.373 0.000 1.030 103 M CB 0.311 32.703 32.600 -0.347 0.000 1.424 103 M HN 0.360 nan 8.290 nan 0.000 0.486 104 F N 0.473 120.470 119.950 0.078 0.000 2.622 104 F HA 0.483 5.010 4.527 -0.000 0.000 0.318 104 F C -0.695 175.191 175.800 0.143 0.000 1.135 104 F CA -0.889 57.177 58.000 0.109 0.000 1.015 104 F CB 1.767 40.820 39.000 0.087 0.000 1.275 104 F HN -0.052 nan 8.300 nan 0.000 0.457 105 E N 2.056 122.488 120.200 0.386 0.000 2.256 105 E HA 0.746 5.096 4.350 -0.000 0.000 0.267 105 E C -1.297 175.573 176.600 0.449 0.000 0.892 105 E CA -1.163 55.442 56.400 0.342 0.000 0.775 105 E CB 3.178 33.005 29.700 0.212 0.000 1.207 105 E HN 0.380 nan 8.360 nan 0.000 0.420 106 V N -1.123 119.029 119.914 0.397 0.000 2.881 106 V HA 0.994 5.114 4.120 -0.000 0.000 0.316 106 V C -0.361 175.957 176.094 0.373 0.000 1.070 106 V CA -0.827 61.722 62.300 0.415 0.000 0.976 106 V CB 1.478 33.538 31.823 0.396 0.000 1.038 106 V HN 0.775 nan 8.190 nan 0.000 0.446 107 A N 0.563 123.579 122.820 0.325 0.000 2.587 107 A HA 0.854 5.174 4.320 -0.000 0.000 0.293 107 A C 0.519 178.176 177.584 0.122 0.000 1.087 107 A CA -0.222 51.962 52.037 0.247 0.000 0.692 107 A CB 1.179 20.382 19.000 0.339 0.000 1.291 107 A HN 2.676 nan 8.150 nan 0.000 0.407 108 G N -0.782 108.075 108.800 0.094 0.000 2.225 108 G HA2 0.157 4.117 3.960 -0.000 0.000 0.264 108 G HA3 0.157 4.117 3.960 -0.000 0.000 0.264 108 G C -0.045 174.839 174.900 -0.026 0.000 1.060 108 G CA 0.511 45.628 45.100 0.027 0.000 0.833 108 G HN 1.934 nan 8.290 nan 0.000 0.498 109 V N -1.622 118.311 119.914 0.030 0.000 3.147 109 V HA 0.734 4.854 4.120 -0.000 0.000 0.306 109 V C 0.752 176.898 176.094 0.086 0.000 1.209 109 V CA -0.597 61.707 62.300 0.006 0.000 1.023 109 V CB 1.412 33.194 31.823 -0.069 0.000 1.059 109 V HN 0.660 nan 8.190 nan 0.000 0.435 110 T N -0.094 114.493 114.554 0.056 0.000 2.908 110 T HA 0.072 4.422 4.350 -0.000 0.000 0.325 110 T C 1.151 175.856 174.700 0.008 0.000 1.092 110 T CA 0.632 62.765 62.100 0.055 0.000 1.125 110 T CB 0.590 69.480 68.868 0.037 0.000 1.016 110 T HN 1.105 nan 8.240 nan 0.000 0.550 111 E N 1.141 121.318 120.200 -0.039 0.000 2.152 111 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 111 E C 1.605 178.060 176.600 -0.242 0.000 0.983 111 E CA 1.098 57.288 56.400 -0.350 0.000 0.818 111 E CB -0.224 29.334 29.700 -0.238 0.000 0.758 111 E HN 0.876 nan 8.360 nan 0.000 0.467 112 E N 0.326 120.476 120.200 -0.083 0.000 2.515 112 E HA -0.151 4.199 4.350 -0.000 0.000 0.201 112 E C 1.651 178.263 176.600 0.019 0.000 1.071 112 E CA 0.572 56.952 56.400 -0.033 0.000 0.880 112 E CB -0.004 29.697 29.700 0.002 0.000 0.828 112 E HN 0.489 nan 8.360 nan 0.000 0.540 113 Q N -0.032 119.792 119.800 0.040 0.000 2.580 113 Q HA 0.196 4.536 4.340 -0.000 0.000 0.239 113 Q C 2.224 178.338 176.000 0.191 0.000 0.873 113 Q CA 0.510 56.429 55.803 0.194 0.000 0.951 113 Q CB 0.133 29.008 28.738 0.228 0.000 1.172 113 Q HN 0.275 nan 8.270 nan 0.000 0.616 114 A N 1.214 124.088 122.820 0.090 0.000 1.908 114 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 114 A C 2.076 179.637 177.584 -0.038 0.000 1.181 114 A CA 1.726 53.827 52.037 0.105 0.000 0.627 114 A CB -0.538 18.482 19.000 0.033 0.000 0.818 114 A HN 0.345 nan 8.150 nan 0.000 0.445 115 M N -0.785 118.707 119.600 -0.180 0.000 2.073 115 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 115 M C 2.009 178.216 176.300 -0.155 0.000 1.070 115 M CA 2.465 57.663 55.300 -0.170 0.000 1.103 115 M CB -0.243 32.250 32.600 -0.178 0.000 1.321 115 M HN 0.531 nan 8.290 nan 0.000 0.405 116 E N -0.221 119.868 120.200 -0.186 0.000 2.005 116 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 116 E C 1.837 178.142 176.600 -0.492 0.000 1.010 116 E CA 2.100 58.285 56.400 -0.358 0.000 0.825 116 E CB -0.684 28.709 29.700 -0.512 0.000 0.769 116 E HN 0.495 nan 8.360 nan 0.000 0.456 117 A N 0.851 123.312 122.820 -0.598 0.000 1.935 117 A HA -0.307 4.013 4.320 -0.000 0.000 0.224 117 A C 2.431 179.847 177.584 -0.281 0.000 1.324 117 A CA 2.357 54.138 52.037 -0.427 0.000 0.686 117 A CB -1.332 17.552 19.000 -0.193 0.000 0.837 117 A HN 0.417 nan 8.150 nan 0.000 0.481 118 L N -1.698 119.427 121.223 -0.164 0.000 2.131 118 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 118 L C 2.860 179.622 176.870 -0.179 0.000 1.092 118 L CA 1.750 56.516 54.840 -0.123 0.000 0.759 118 L CB -0.482 41.566 42.059 -0.019 0.000 0.903 118 L HN 0.560 nan 8.230 nan 0.000 0.435 119 R N 0.428 120.800 120.500 -0.213 0.000 2.062 119 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 119 R C 2.283 178.397 176.300 -0.309 0.000 1.128 119 R CA 1.190 57.134 56.100 -0.261 0.000 0.960 119 R CB 0.005 30.175 30.300 -0.216 0.000 0.855 119 R HN 0.150 nan 8.270 nan 0.000 0.432 120 I N 1.538 121.966 120.570 -0.236 0.000 2.248 120 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 120 I C 2.524 178.552 176.117 -0.148 0.000 1.107 120 I CA 1.503 62.719 61.300 -0.139 0.000 1.373 120 I CB -1.664 36.238 38.000 -0.163 0.000 1.055 120 I HN 0.279 nan 8.210 nan 0.000 0.418 121 A N 0.997 123.681 122.820 -0.226 0.000 1.877 121 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 121 A C 2.505 179.968 177.584 -0.201 0.000 1.186 121 A CA 1.765 53.646 52.037 -0.260 0.000 0.620 121 A CB -1.404 17.352 19.000 -0.407 0.000 0.822 121 A HN 0.420 nan 8.150 nan 0.000 0.443 122 G N -1.885 106.782 108.800 -0.221 0.000 2.501 122 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 122 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 122 G C 1.373 176.176 174.900 -0.162 0.000 1.114 122 G CA 1.091 46.080 45.100 -0.186 0.000 0.757 122 G HN 0.647 nan 8.290 nan 0.000 0.559 123 H N 0.456 119.491 119.070 -0.060 0.000 2.448 123 H HA 0.096 4.652 4.556 -0.000 0.000 0.292 123 H C 2.237 177.539 175.328 -0.042 0.000 1.035 123 H CA 0.859 56.879 56.048 -0.047 0.000 1.349 123 H CB 0.234 29.965 29.762 -0.052 0.000 1.425 123 H HN 0.176 nan 8.280 nan 0.000 0.539 124 K N 0.896 121.328 120.400 0.053 0.000 2.283 124 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 124 K C 0.807 177.421 176.600 0.022 0.000 1.048 124 K CA 0.266 56.562 56.287 0.015 0.000 0.948 124 K CB -0.203 32.278 32.500 -0.032 0.000 0.742 124 K HN 0.241 nan 8.250 nan 0.000 0.458 125 L N 3.802 125.039 121.223 0.024 0.000 2.305 125 L HA 0.150 4.490 4.340 -0.000 0.000 0.281 125 L C -1.678 175.218 176.870 0.044 0.000 1.085 125 L CA -1.640 53.228 54.840 0.048 0.000 0.813 125 L CB 0.877 42.981 42.059 0.076 0.000 1.157 125 L HN -0.148 nan 8.230 nan 0.000 0.436 126 P HA 0.131 nan 4.420 nan 0.000 0.249 126 P C -0.627 176.686 177.300 0.022 0.000 1.686 126 P CA 0.537 63.650 63.100 0.022 0.000 0.873 126 P CB -0.407 31.299 31.700 0.010 0.000 1.828 127 I N -3.147 117.441 120.570 0.031 0.000 3.066 127 I HA 0.395 4.565 4.170 -0.000 0.000 0.307 127 I C -0.419 175.714 176.117 0.026 0.000 1.366 127 I CA -1.623 59.692 61.300 0.026 0.000 0.972 127 I CB 1.861 39.879 38.000 0.031 0.000 1.307 127 I HN -0.334 nan 8.210 nan 0.000 0.470 128 K N 1.990 122.402 120.400 0.021 0.000 2.298 128 K HA 0.532 4.852 4.320 -0.000 0.000 0.280 128 K C -0.384 176.226 176.600 0.016 0.000 1.032 128 K CA -0.229 56.068 56.287 0.017 0.000 0.958 128 K CB 1.300 33.809 32.500 0.016 0.000 0.978 128 K HN 0.827 nan 8.250 nan 0.000 0.472 129 T N -0.574 113.983 114.554 0.005 0.000 2.903 129 T HA 0.376 4.726 4.350 -0.000 0.000 0.299 129 T C -0.750 173.954 174.700 0.007 0.000 1.093 129 T CA -1.071 61.037 62.100 0.013 0.000 1.002 129 T CB 2.086 70.963 68.868 0.015 0.000 1.127 129 T HN 0.420 nan 8.240 nan 0.000 0.488 130 K N 1.823 122.237 120.400 0.024 0.000 2.156 130 K HA 0.661 4.981 4.320 -0.000 0.000 0.254 130 K C -0.704 175.922 176.600 0.043 0.000 0.950 130 K CA -1.036 55.267 56.287 0.027 0.000 0.849 130 K CB 1.179 33.700 32.500 0.034 0.000 1.100 130 K HN 0.661 nan 8.250 nan 0.000 0.434 131 I N 2.851 123.448 120.570 0.045 0.000 2.577 131 I HA 0.389 4.559 4.170 -0.000 0.000 0.305 131 I C -0.445 175.735 176.117 0.106 0.000 0.986 131 I CA -1.189 60.156 61.300 0.075 0.000 1.189 131 I CB 1.840 39.870 38.000 0.049 0.000 1.355 131 I HN 0.266 nan 8.210 nan 0.000 0.476 132 V N 3.471 123.478 119.914 0.155 0.000 2.971 132 V HA 0.536 4.656 4.120 -0.000 0.000 0.309 132 V C -0.216 175.995 176.094 0.196 0.000 1.130 132 V CA -1.006 61.383 62.300 0.148 0.000 0.964 132 V CB 2.057 33.943 31.823 0.104 0.000 1.029 132 V HN 0.699 nan 8.190 nan 0.000 0.427 133 R N 0.415 120.992 120.500 0.128 0.000 2.603 133 R HA 0.645 4.985 4.340 -0.000 0.000 0.231 133 R C 0.304 176.562 176.300 -0.071 0.000 1.263 133 R CA -0.726 55.358 56.100 -0.028 0.000 1.102 133 R CB 1.262 31.573 30.300 0.018 0.000 1.527 133 R HN 0.679 nan 8.270 nan 0.000 0.554 134 R N -0.062 120.355 120.500 -0.139 0.000 1.961 134 R HA 0.127 4.467 4.340 -0.000 0.000 0.114 134 R C -0.003 176.269 176.300 -0.047 0.000 1.571 134 R CA -0.467 55.584 56.100 -0.081 0.000 1.654 134 R CB 0.095 30.325 30.300 -0.117 0.000 1.262 134 R HN 0.662 nan 8.270 nan 0.000 0.547 135 D N -0.492 119.873 120.400 -0.059 0.000 3.043 135 D HA -0.279 4.360 4.640 -0.000 0.000 0.215 135 D C 0.573 176.848 176.300 -0.043 0.000 1.165 135 D CA 1.281 55.250 54.000 -0.051 0.000 0.953 135 D CB -0.420 40.354 40.800 -0.043 0.000 1.115 135 D HN 0.501 nan 8.370 nan 0.000 0.392 136 A N -0.040 122.768 122.820 -0.019 0.000 2.712 136 A HA 0.128 4.448 4.320 -0.000 0.000 0.211 136 A C 0.603 178.175 177.584 -0.020 0.000 1.877 136 A CA 0.256 52.295 52.037 0.003 0.000 0.686 136 A CB -0.536 18.497 19.000 0.055 0.000 1.308 136 A HN 0.191 nan 8.150 nan 0.000 0.498 137 Y N 1.557 121.805 120.300 -0.086 0.000 2.436 137 Y HA 0.430 4.980 4.550 -0.000 0.000 0.336 137 Y C -0.623 175.109 175.900 -0.279 0.000 1.049 137 Y CA 0.007 57.999 58.100 -0.179 0.000 1.294 137 Y CB 0.231 38.566 38.460 -0.208 0.000 1.179 137 Y HN 0.591 nan 8.280 nan 0.000 0.520 138 D N 2.118 122.149 120.400 -0.616 0.000 3.009 138 D HA 0.223 4.863 4.640 -0.000 0.000 0.318 138 D C -1.195 174.730 176.300 -0.625 0.000 1.273 138 D CA -0.777 52.953 54.000 -0.450 0.000 1.001 138 D CB 0.913 41.558 40.800 -0.258 0.000 1.411 138 D HN 0.519 nan 8.370 nan 0.000 0.577 139 E N -0.010 119.989 120.200 -0.334 0.000 4.170 139 E HA 0.571 4.921 4.350 -0.000 0.000 0.215 139 E C -1.459 175.038 176.600 -0.173 0.000 1.119 139 E CA -0.252 55.995 56.400 -0.255 0.000 1.396 139 E CB 0.565 30.175 29.700 -0.150 0.000 1.182 139 E HN 0.413 nan 8.360 nan 0.000 0.438 140 A N 0.702 123.416 122.820 -0.177 0.000 2.392 140 A HA 0.749 5.069 4.320 -0.000 0.000 0.283 140 A C -0.433 177.088 177.584 -0.106 0.000 1.197 140 A CA -0.490 51.473 52.037 -0.123 0.000 0.895 140 A CB 1.643 20.575 19.000 -0.114 0.000 1.400 140 A HN 0.305 nan 8.150 nan 0.000 0.461 141 Q N 0.000 119.752 119.800 -0.081 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 141 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481