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 1c41_1_J DATA FIRST_RESID 5 DATA SEQUENCE GPTPQQHDGS ALRIGIVHAR WNETIIEPLL AGTKAKLLAC GVKESNIVVQ DATA SEQUENCE SVPGSWELPI AVQRLYSASQ LQXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXSTGPFDAL IAIGVLIKGE TMHFEYIADS VSHGLMRVQL DTGVPVIFGV DATA SEQUENCE LTVLTDDQAK ARAGVIEGSH NHGEDWGLAA VEMGVRRRDW AAGKT 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.889 174.900 -0.018 0.000 0.946 5 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 6 P HA 0.756 nan 4.420 nan 0.000 0.284 6 P C -0.525 176.767 177.300 -0.013 0.000 1.287 6 P CA -0.503 62.593 63.100 -0.006 0.000 0.824 6 P CB 1.416 33.120 31.700 0.007 0.000 1.180 7 T N -1.205 113.351 114.554 0.004 0.000 2.758 7 T HA 0.445 4.795 4.350 0.000 0.000 0.285 7 T C -1.836 172.873 174.700 0.015 0.000 0.981 7 T CA -1.321 60.781 62.100 0.004 0.000 0.965 7 T CB 0.474 69.349 68.868 0.012 0.000 0.927 7 T HN 0.380 nan 8.240 nan 0.000 0.448 8 P HA 0.232 nan 4.420 nan 0.000 0.268 8 P C -0.957 176.366 177.300 0.039 0.000 1.205 8 P CA -0.300 62.811 63.100 0.018 0.000 0.771 8 P CB 0.675 32.375 31.700 0.001 0.000 0.858 9 Q N 0.927 120.769 119.800 0.070 0.000 2.313 9 Q HA 0.205 4.545 4.340 0.000 0.000 0.255 9 Q C -1.177 174.932 176.000 0.181 0.000 0.944 9 Q CA -0.409 55.464 55.803 0.115 0.000 0.881 9 Q CB 2.496 31.353 28.738 0.198 0.000 1.375 9 Q HN 0.505 nan 8.270 nan 0.000 0.422 10 Q N 2.853 122.722 119.800 0.114 0.000 2.307 10 Q HA 0.375 4.715 4.340 0.000 0.000 0.262 10 Q C -1.078 174.984 176.000 0.103 0.000 0.961 10 Q CA -0.250 55.627 55.803 0.124 0.000 0.882 10 Q CB 1.104 29.869 28.738 0.045 0.000 1.264 10 Q HN 0.600 nan 8.270 nan 0.000 0.446 11 H N 1.684 120.752 119.070 -0.004 0.000 2.754 11 H HA 0.092 4.648 4.556 0.000 0.000 0.352 11 H C 0.002 175.326 175.328 -0.006 0.000 1.213 11 H CA -1.035 55.007 56.048 -0.011 0.000 1.244 11 H CB 1.779 31.529 29.762 -0.020 0.000 1.843 11 H HN 0.768 nan 8.280 nan 0.000 0.587 12 D N 1.230 121.694 120.400 0.106 0.000 2.096 12 D HA -0.104 4.536 4.640 0.000 0.000 0.200 12 D C 1.043 177.381 176.300 0.063 0.000 0.980 12 D CA 1.850 55.884 54.000 0.057 0.000 0.860 12 D CB -0.547 40.274 40.800 0.034 0.000 1.005 12 D HN 0.988 nan 8.370 nan 0.000 0.449 13 G N -0.174 108.662 108.800 0.061 0.000 2.395 13 G HA2 -0.266 3.694 3.960 0.000 0.000 0.300 13 G HA3 -0.266 3.694 3.960 0.000 0.000 0.300 13 G C 0.773 175.700 174.900 0.044 0.000 0.998 13 G CA 1.320 46.450 45.100 0.049 0.000 1.046 13 G HN 0.511 nan 8.290 nan 0.000 0.513 14 S N -2.374 113.348 115.700 0.037 0.000 2.502 14 S HA 0.543 5.013 4.470 0.000 0.000 0.215 14 S C 1.869 176.488 174.600 0.031 0.000 1.009 14 S CA 1.009 59.229 58.200 0.032 0.000 0.908 14 S CB 0.766 63.981 63.200 0.025 0.000 0.801 14 S HN 1.579 nan 8.310 nan 0.000 0.505 15 A N 0.747 123.585 122.820 0.030 0.000 2.423 15 A HA 0.615 4.935 4.320 0.000 0.000 0.246 15 A C 0.097 177.702 177.584 0.035 0.000 1.278 15 A CA -0.291 51.762 52.037 0.027 0.000 0.903 15 A CB -0.179 18.832 19.000 0.020 0.000 0.997 15 A HN 0.386 nan 8.150 nan 0.000 0.510 16 L N -0.101 121.150 121.223 0.047 0.000 2.379 16 L HA 0.493 4.833 4.340 0.000 0.000 0.269 16 L C 0.615 177.538 176.870 0.089 0.000 1.084 16 L CA -0.043 54.836 54.840 0.066 0.000 0.802 16 L CB 1.052 43.151 42.059 0.066 0.000 1.175 16 L HN 0.315 nan 8.230 nan 0.000 0.448 17 R N 3.280 123.857 120.500 0.129 0.000 2.435 17 R HA 0.545 4.885 4.340 0.000 0.000 0.308 17 R C -1.429 175.088 176.300 0.363 0.000 0.975 17 R CA -0.588 55.629 56.100 0.195 0.000 0.867 17 R CB 0.765 31.126 30.300 0.102 0.000 1.171 17 R HN 0.426 nan 8.270 nan 0.000 0.470 18 I N 3.000 123.754 120.570 0.307 0.000 2.412 18 I HA 0.417 4.587 4.170 0.000 0.000 0.296 18 I C 0.714 176.847 176.117 0.026 0.000 0.987 18 I CA -0.689 60.727 61.300 0.195 0.000 1.180 18 I CB 1.513 39.569 38.000 0.093 0.000 1.340 18 I HN 0.702 nan 8.210 nan 0.000 0.455 19 G N 6.525 115.073 108.800 -0.419 0.000 2.416 19 G HA2 0.746 4.706 3.960 0.000 0.000 0.324 19 G HA3 0.746 4.706 3.960 0.000 0.000 0.324 19 G C -0.807 173.870 174.900 -0.372 0.000 1.194 19 G CA -0.379 44.201 45.100 -0.867 0.000 0.922 19 G HN 0.465 nan 8.290 nan 0.000 0.467 20 I N 1.727 122.171 120.570 -0.210 0.000 2.465 20 I HA 0.396 4.566 4.170 0.000 0.000 0.291 20 I C -0.714 175.381 176.117 -0.038 0.000 1.014 20 I CA -1.067 60.187 61.300 -0.077 0.000 1.093 20 I CB 2.536 40.545 38.000 0.015 0.000 1.267 20 I HN 0.078 nan 8.210 nan 0.000 0.431 21 V N 5.417 125.313 119.914 -0.029 0.000 2.483 21 V HA 0.421 4.541 4.120 0.000 0.000 0.297 21 V C -0.535 175.570 176.094 0.018 0.000 1.027 21 V CA -0.608 61.671 62.300 -0.035 0.000 0.855 21 V CB 1.556 33.336 31.823 -0.072 0.000 0.995 21 V HN 0.745 nan 8.190 nan 0.000 0.424 22 H N 3.152 122.218 119.070 -0.007 0.000 2.622 22 H HA 0.879 5.435 4.556 0.000 0.000 0.363 22 H C -0.282 175.067 175.328 0.036 0.000 1.151 22 H CA -0.625 55.428 56.048 0.009 0.000 1.184 22 H CB 2.162 31.943 29.762 0.031 0.000 1.643 22 H HN 0.666 nan 8.280 nan 0.000 0.531 23 A N 2.024 124.901 122.820 0.095 0.000 2.259 23 A HA 0.361 4.681 4.320 0.000 0.000 0.278 23 A C 0.904 178.614 177.584 0.209 0.000 1.107 23 A CA -0.697 51.401 52.037 0.101 0.000 0.828 23 A CB 0.556 19.640 19.000 0.140 0.000 1.111 23 A HN 0.878 nan 8.150 nan 0.000 0.498 24 R N -1.402 119.232 120.500 0.225 0.000 2.437 24 R HA 0.071 4.411 4.340 0.000 0.000 0.257 24 R C -1.037 175.394 176.300 0.218 0.000 0.927 24 R CA -0.279 55.948 56.100 0.212 0.000 1.078 24 R CB 0.319 30.690 30.300 0.117 0.000 1.161 24 R HN 0.732 nan 8.270 nan 0.000 0.529 25 W N 2.357 123.706 121.300 0.081 0.000 2.216 25 W HA 0.126 4.786 4.660 -0.000 0.000 0.326 25 W C 0.412 176.974 176.519 0.071 0.000 1.319 25 W CA 0.389 57.779 57.345 0.075 0.000 1.213 25 W CB 0.446 29.958 29.460 0.087 0.000 1.171 25 W HN 0.139 nan 8.180 nan 0.000 0.557 26 N N 2.242 121.079 118.700 0.229 0.000 2.746 26 N HA -0.218 4.522 4.740 0.000 0.000 0.250 26 N C 0.705 176.282 175.510 0.112 0.000 1.055 26 N CA 1.025 54.170 53.050 0.159 0.000 0.699 26 N CB -0.907 37.698 38.487 0.197 0.000 0.919 26 N HN 0.686 nan 8.380 nan 0.000 0.548 27 E N -0.234 120.012 120.200 0.077 0.000 2.118 27 E HA -0.185 4.165 4.350 0.000 0.000 0.195 27 E C 1.868 178.489 176.600 0.036 0.000 0.992 27 E CA 2.052 58.490 56.400 0.064 0.000 0.804 27 E CB -0.101 29.625 29.700 0.043 0.000 0.741 27 E HN 0.754 nan 8.360 nan 0.000 0.458 28 T N -0.740 113.829 114.554 0.025 0.000 3.025 28 T HA -0.079 4.271 4.350 0.000 0.000 0.270 28 T C 1.707 176.413 174.700 0.010 0.000 1.126 28 T CA 0.619 62.726 62.100 0.011 0.000 1.105 28 T CB -0.000 68.872 68.868 0.007 0.000 0.884 28 T HN 0.004 nan 8.240 nan 0.000 0.522 29 I N -0.071 120.516 120.570 0.027 0.000 3.172 29 I HA 0.213 4.383 4.170 0.000 0.000 0.278 29 I C 2.310 178.443 176.117 0.026 0.000 1.174 29 I CA -0.050 61.264 61.300 0.023 0.000 1.445 29 I CB -0.617 37.409 38.000 0.043 0.000 1.175 29 I HN 0.185 nan 8.210 nan 0.000 0.447 30 I N 1.097 121.696 120.570 0.048 0.000 2.179 30 I HA -0.231 3.939 4.170 0.000 0.000 0.242 30 I C 2.581 178.676 176.117 -0.036 0.000 1.088 30 I CA 1.412 62.737 61.300 0.042 0.000 1.357 30 I CB -0.869 37.184 38.000 0.088 0.000 1.051 30 I HN 0.252 nan 8.210 nan 0.000 0.409 31 E N 0.947 121.119 120.200 -0.047 0.000 2.038 31 E HA -0.195 4.155 4.350 0.000 0.000 0.195 31 E C -0.191 176.370 176.600 -0.065 0.000 1.000 31 E CA 1.790 58.145 56.400 -0.074 0.000 0.803 31 E CB -1.380 28.293 29.700 -0.045 0.000 0.750 31 E HN 0.270 nan 8.360 nan 0.000 0.448 32 P HA -0.131 nan 4.420 nan 0.000 0.216 32 P C 1.716 178.965 177.300 -0.085 0.000 1.150 32 P CA 1.120 64.182 63.100 -0.062 0.000 0.837 32 P CB -0.108 31.558 31.700 -0.058 0.000 0.786 33 L N -1.586 119.593 121.223 -0.073 0.000 1.988 33 L HA -0.167 4.173 4.340 0.000 0.000 0.207 33 L C 2.386 179.229 176.870 -0.045 0.000 1.071 33 L CA 1.125 55.914 54.840 -0.085 0.000 0.744 33 L CB -1.230 40.856 42.059 0.045 0.000 0.893 33 L HN -0.013 nan 8.230 nan 0.000 0.433 34 L N 0.369 121.573 121.223 -0.032 0.000 2.043 34 L HA -0.223 4.117 4.340 0.000 0.000 0.212 34 L C 2.612 179.455 176.870 -0.046 0.000 1.075 34 L CA 2.117 56.928 54.840 -0.049 0.000 0.752 34 L CB -0.867 41.078 42.059 -0.191 0.000 0.891 34 L HN 0.205 nan 8.230 nan 0.000 0.432 35 A N -0.554 122.230 122.820 -0.062 0.000 1.865 35 A HA -0.136 4.184 4.320 0.000 0.000 0.217 35 A C 2.383 179.939 177.584 -0.047 0.000 1.191 35 A CA 1.905 53.912 52.037 -0.049 0.000 0.623 35 A CB -1.679 17.290 19.000 -0.050 0.000 0.826 35 A HN 0.541 nan 8.150 nan 0.000 0.444 36 G N -1.533 107.223 108.800 -0.074 0.000 2.418 36 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 36 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 36 G C 1.743 176.603 174.900 -0.067 0.000 1.158 36 G CA 2.013 47.059 45.100 -0.090 0.000 0.771 36 G HN 0.612 nan 8.290 nan 0.000 0.545 37 T N -0.334 114.194 114.554 -0.043 0.000 2.777 37 T HA -0.079 4.271 4.350 0.000 0.000 0.266 37 T C 2.245 176.964 174.700 0.032 0.000 1.040 37 T CA 1.998 64.112 62.100 0.024 0.000 1.141 37 T CB -0.270 68.681 68.868 0.138 0.000 0.868 37 T HN 0.356 nan 8.240 nan 0.000 0.444 38 K N 0.223 120.635 120.400 0.021 0.000 2.057 38 K HA 0.001 4.321 4.320 0.000 0.000 0.207 38 K C 2.521 179.131 176.600 0.016 0.000 1.049 38 K CA 1.144 57.445 56.287 0.023 0.000 0.931 38 K CB -0.593 31.916 32.500 0.014 0.000 0.714 38 K HN 0.420 nan 8.250 nan 0.000 0.440 39 A N 1.976 124.797 122.820 0.002 0.000 1.849 39 A HA -0.225 4.095 4.320 0.000 0.000 0.217 39 A C 1.976 179.564 177.584 0.008 0.000 1.202 39 A CA 1.885 53.922 52.037 0.000 0.000 0.629 39 A CB -0.592 18.400 19.000 -0.013 0.000 0.834 39 A HN 0.197 nan 8.150 nan 0.000 0.447 40 K N -0.378 120.025 120.400 0.005 0.000 2.211 40 K HA -0.080 4.240 4.320 0.000 0.000 0.204 40 K C 1.910 178.527 176.600 0.029 0.000 1.047 40 K CA 0.976 57.273 56.287 0.015 0.000 0.935 40 K CB -0.620 31.888 32.500 0.012 0.000 0.728 40 K HN 0.595 nan 8.250 nan 0.000 0.452 41 L N 0.296 121.540 121.223 0.034 0.000 1.976 41 L HA -0.201 4.139 4.340 0.000 0.000 0.209 41 L C 2.415 179.307 176.870 0.038 0.000 1.071 41 L CA 1.140 56.005 54.840 0.042 0.000 0.746 41 L CB -0.534 41.553 42.059 0.048 0.000 0.890 41 L HN 0.111 nan 8.230 nan 0.000 0.432 42 L N -0.281 120.960 121.223 0.031 0.000 2.012 42 L HA -0.231 4.109 4.340 0.000 0.000 0.210 42 L C 2.836 179.720 176.870 0.025 0.000 1.073 42 L CA 1.285 56.142 54.840 0.028 0.000 0.748 42 L CB -0.903 41.169 42.059 0.022 0.000 0.891 42 L HN 0.267 nan 8.230 nan 0.000 0.431 43 A N -1.212 121.620 122.820 0.021 0.000 2.084 43 A HA -0.243 4.078 4.320 0.000 0.000 0.221 43 A C 2.126 179.725 177.584 0.024 0.000 1.161 43 A CA 1.923 53.971 52.037 0.019 0.000 0.653 43 A CB -1.010 18.000 19.000 0.016 0.000 0.802 43 A HN 0.613 nan 8.150 nan 0.000 0.457 44 C N -1.715 117.604 119.300 0.032 0.000 2.754 44 C HA 0.498 4.958 4.460 0.000 0.000 0.276 44 C C 1.919 176.931 174.990 0.037 0.000 1.264 44 C CA 0.217 59.259 59.018 0.040 0.000 1.700 44 C CB -0.930 26.842 27.740 0.053 0.000 1.885 44 C HN 1.074 nan 8.230 nan 0.000 0.607 45 G N 0.431 109.250 108.800 0.031 0.000 2.176 45 G HA2 -0.210 3.750 3.960 0.000 0.000 0.232 45 G HA3 -0.210 3.750 3.960 0.000 0.000 0.232 45 G C 0.087 175.008 174.900 0.033 0.000 0.986 45 G CA 0.174 45.291 45.100 0.029 0.000 0.643 45 G HN 0.349 nan 8.290 nan 0.000 0.522 46 V N 1.746 121.683 119.914 0.039 0.000 2.529 46 V HA 0.217 4.337 4.120 0.000 0.000 0.292 46 V C 1.117 177.237 176.094 0.042 0.000 1.028 46 V CA 0.143 62.471 62.300 0.046 0.000 1.074 46 V CB 1.041 32.896 31.823 0.054 0.000 0.958 46 V HN 0.337 nan 8.190 nan 0.000 0.481 47 K N 3.437 123.862 120.400 0.042 0.000 2.412 47 K HA 0.037 4.357 4.320 0.000 0.000 0.281 47 K C 1.194 177.821 176.600 0.044 0.000 1.027 47 K CA -0.058 56.251 56.287 0.038 0.000 0.989 47 K CB 0.803 33.323 32.500 0.033 0.000 0.935 47 K HN 0.748 nan 8.250 nan 0.000 0.475 48 E N 2.443 122.666 120.200 0.038 0.000 2.169 48 E HA -0.274 4.076 4.350 0.000 0.000 0.202 48 E C 1.442 178.071 176.600 0.048 0.000 1.016 48 E CA 2.451 58.875 56.400 0.040 0.000 0.817 48 E CB -0.052 29.666 29.700 0.032 0.000 0.736 48 E HN 0.606 nan 8.360 nan 0.000 0.462 49 S N -0.878 114.849 115.700 0.044 0.000 2.515 49 S HA -0.002 4.468 4.470 0.000 0.000 0.231 49 S C 1.184 175.822 174.600 0.064 0.000 0.987 49 S CA 0.601 58.830 58.200 0.048 0.000 0.936 49 S CB -0.157 63.063 63.200 0.034 0.000 0.766 49 S HN 0.225 nan 8.310 nan 0.000 0.528 50 N N 1.120 119.863 118.700 0.071 0.000 2.268 50 N HA 0.351 5.091 4.740 0.000 0.000 0.204 50 N C -0.593 175.005 175.510 0.147 0.000 1.124 50 N CA 0.126 53.234 53.050 0.097 0.000 0.838 50 N CB 0.275 38.809 38.487 0.079 0.000 0.994 50 N HN 0.519 nan 8.380 nan 0.000 0.489 51 I N 1.329 121.975 120.570 0.126 0.000 2.359 51 I HA 0.220 4.390 4.170 0.000 0.000 0.284 51 I C -0.377 175.818 176.117 0.130 0.000 1.018 51 I CA -0.647 60.727 61.300 0.124 0.000 1.173 51 I CB 1.556 39.604 38.000 0.081 0.000 1.326 51 I HN -0.360 nan 8.210 nan 0.000 0.462 52 V N 7.462 127.477 119.914 0.168 0.000 2.509 52 V HA 0.379 4.499 4.120 0.000 0.000 0.284 52 V C 0.037 176.160 176.094 0.048 0.000 1.047 52 V CA -0.479 61.909 62.300 0.146 0.000 0.952 52 V CB 1.992 33.985 31.823 0.285 0.000 0.988 52 V HN 0.392 nan 8.190 nan 0.000 0.469 53 V N 5.637 125.590 119.914 0.066 0.000 2.462 53 V HA 0.438 4.558 4.120 0.000 0.000 0.288 53 V C -0.375 175.767 176.094 0.081 0.000 1.020 53 V CA -0.586 61.760 62.300 0.076 0.000 0.857 53 V CB 1.435 33.321 31.823 0.105 0.000 1.013 53 V HN 0.964 nan 8.190 nan 0.000 0.431 54 Q N 2.196 122.018 119.800 0.037 0.000 2.416 54 Q HA 0.828 5.168 4.340 0.000 0.000 0.279 54 Q C -0.386 175.527 176.000 -0.145 0.000 1.101 54 Q CA -0.774 55.022 55.803 -0.012 0.000 0.830 54 Q CB 2.765 31.495 28.738 -0.013 0.000 1.402 54 Q HN 0.795 nan 8.270 nan 0.000 0.445 55 S N -0.687 114.881 115.700 -0.221 0.000 2.677 55 S HA 0.883 5.353 4.470 0.000 0.000 0.304 55 S C -0.443 174.038 174.600 -0.199 0.000 1.108 55 S CA -0.656 57.273 58.200 -0.451 0.000 0.944 55 S CB 1.596 64.436 63.200 -0.600 0.000 1.127 55 S HN 0.598 nan 8.310 nan 0.000 0.511 56 V N -3.152 116.665 119.914 -0.162 0.000 3.188 56 V HA 0.648 4.768 4.120 0.000 0.000 0.305 56 V C -2.360 173.757 176.094 0.038 0.000 1.232 56 V CA -2.103 60.178 62.300 -0.031 0.000 1.043 56 V CB 1.198 33.017 31.823 -0.006 0.000 1.068 56 V HN 0.685 nan 8.190 nan 0.000 0.439 57 P HA 0.066 nan 4.420 nan 0.000 0.211 57 P C 0.676 178.189 177.300 0.356 0.000 1.179 57 P CA 2.064 65.283 63.100 0.199 0.000 0.910 57 P CB 0.150 31.968 31.700 0.197 0.000 0.785 58 G N -1.677 107.300 108.800 0.295 0.000 2.788 58 G HA2 0.344 4.304 3.960 0.000 0.000 0.293 58 G HA3 0.344 4.304 3.960 0.000 0.000 0.293 58 G C 0.819 175.787 174.900 0.114 0.000 1.305 58 G CA -0.153 45.077 45.100 0.217 0.000 1.005 58 G HN -0.049 nan 8.290 nan 0.000 0.496 59 S N -0.752 114.968 115.700 0.033 0.000 2.399 59 S HA -0.110 4.360 4.470 0.000 0.000 0.231 59 S C 1.594 176.218 174.600 0.041 0.000 1.022 59 S CA 0.921 59.129 58.200 0.012 0.000 0.983 59 S CB -0.279 62.900 63.200 -0.035 0.000 0.803 59 S HN 0.606 nan 8.310 nan 0.000 0.480 60 W N 2.430 123.682 121.300 -0.080 0.000 2.331 60 W HA -0.177 4.483 4.660 0.000 0.000 0.291 60 W C 1.151 177.654 176.519 -0.028 0.000 1.214 60 W CA 1.530 58.841 57.345 -0.058 0.000 1.228 60 W CB -0.165 29.263 29.460 -0.055 0.000 1.135 60 W HN 0.306 nan 8.180 nan 0.000 0.537 61 E N 0.265 120.530 120.200 0.108 0.000 2.358 61 E HA -0.127 4.223 4.350 0.000 0.000 0.195 61 E C 1.915 178.482 176.600 -0.057 0.000 1.010 61 E CA 0.429 56.849 56.400 0.034 0.000 0.856 61 E CB -0.676 29.081 29.700 0.096 0.000 0.795 61 E HN 0.071 nan 8.360 nan 0.000 0.504 62 L N 1.323 122.503 121.223 -0.072 0.000 1.956 62 L HA -0.176 4.164 4.340 0.000 0.000 0.216 62 L C -0.734 176.069 176.870 -0.113 0.000 1.073 62 L CA 2.221 57.008 54.840 -0.088 0.000 0.762 62 L CB -1.611 40.393 42.059 -0.092 0.000 0.889 62 L HN 0.188 nan 8.230 nan 0.000 0.433 63 P HA -0.208 nan 4.420 nan 0.000 0.215 63 P C 2.033 179.258 177.300 -0.124 0.000 1.157 63 P CA 1.534 64.542 63.100 -0.153 0.000 0.868 63 P CB -0.091 31.480 31.700 -0.215 0.000 0.788 64 I N 0.505 120.988 120.570 -0.145 0.000 2.226 64 I HA -0.182 3.988 4.170 0.000 0.000 0.245 64 I C 2.353 178.447 176.117 -0.038 0.000 1.100 64 I CA 1.467 62.717 61.300 -0.083 0.000 1.374 64 I CB -1.222 36.736 38.000 -0.070 0.000 1.057 64 I HN -0.120 nan 8.210 nan 0.000 0.413 65 A N -0.388 122.408 122.820 -0.040 0.000 1.902 65 A HA -0.141 4.179 4.320 0.000 0.000 0.217 65 A C 2.372 179.946 177.584 -0.016 0.000 1.181 65 A CA 2.119 54.143 52.037 -0.021 0.000 0.623 65 A CB -1.246 17.736 19.000 -0.030 0.000 0.818 65 A HN 0.329 nan 8.150 nan 0.000 0.443 66 V N 0.054 119.947 119.914 -0.036 0.000 2.358 66 V HA -0.294 3.826 4.120 0.000 0.000 0.246 66 V C 2.712 178.823 176.094 0.028 0.000 1.047 66 V CA 2.200 64.483 62.300 -0.029 0.000 1.035 66 V CB -0.790 30.997 31.823 -0.060 0.000 0.658 66 V HN 0.749 nan 8.190 nan 0.000 0.452 67 Q N -0.174 119.637 119.800 0.018 0.000 2.061 67 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 67 Q C 2.498 178.567 176.000 0.115 0.000 0.984 67 Q CA 1.559 57.399 55.803 0.061 0.000 0.846 67 Q CB -0.006 28.744 28.738 0.019 0.000 0.902 67 Q HN 0.448 nan 8.270 nan 0.000 0.421 68 R N 0.351 120.895 120.500 0.073 0.000 2.090 68 R HA -0.025 4.315 4.340 0.000 0.000 0.228 68 R C 2.327 178.687 176.300 0.100 0.000 1.110 68 R CA 0.450 56.594 56.100 0.073 0.000 0.973 68 R CB -0.874 29.453 30.300 0.044 0.000 0.869 68 R HN 0.390 nan 8.270 nan 0.000 0.440 69 L N 0.011 121.300 121.223 0.110 0.000 1.989 69 L HA -0.250 4.090 4.340 0.000 0.000 0.211 69 L C 2.387 179.434 176.870 0.295 0.000 1.071 69 L CA 1.756 56.690 54.840 0.156 0.000 0.749 69 L CB -0.492 41.604 42.059 0.061 0.000 0.890 69 L HN 0.106 nan 8.230 nan 0.000 0.431 70 Y N 0.155 120.564 120.300 0.180 0.000 2.128 70 Y HA -0.334 4.216 4.550 0.000 0.000 0.284 70 Y C 3.022 179.021 175.900 0.165 0.000 1.154 70 Y CA 1.883 60.144 58.100 0.267 0.000 1.149 70 Y CB -0.650 37.905 38.460 0.158 0.000 0.976 70 Y HN 0.262 nan 8.280 nan 0.000 0.505 71 S N -0.042 115.710 115.700 0.086 0.000 2.372 71 S HA -0.323 4.147 4.470 0.000 0.000 0.227 71 S C 2.272 176.815 174.600 -0.095 0.000 1.044 71 S CA 1.875 60.057 58.200 -0.031 0.000 1.050 71 S CB -0.991 62.240 63.200 0.053 0.000 0.901 71 S HN 0.684 nan 8.310 nan 0.000 0.447 72 A N 1.295 124.104 122.820 -0.018 0.000 1.858 72 A HA -0.083 4.237 4.320 0.000 0.000 0.216 72 A C 2.481 180.007 177.584 -0.096 0.000 1.190 72 A CA 2.529 54.551 52.037 -0.025 0.000 0.617 72 A CB -1.515 17.508 19.000 0.038 0.000 0.827 72 A HN 0.963 nan 8.150 nan 0.000 0.443 73 S N -0.280 115.348 115.700 -0.120 0.000 2.420 73 S HA -0.304 4.166 4.470 0.000 0.000 0.237 73 S C 1.864 176.269 174.600 -0.325 0.000 1.023 73 S CA 1.729 59.742 58.200 -0.312 0.000 0.991 73 S CB -0.627 62.207 63.200 -0.610 0.000 0.792 73 S HN 0.702 nan 8.310 nan 0.000 0.488 74 Q N 0.774 120.365 119.800 -0.348 0.000 2.083 74 Q HA 0.140 4.480 4.340 0.000 0.000 0.198 74 Q C 2.307 178.207 176.000 -0.167 0.000 0.969 74 Q CA 1.295 56.924 55.803 -0.291 0.000 0.838 74 Q CB -0.419 28.126 28.738 -0.323 0.000 0.900 74 Q HN 0.571 nan 8.270 nan 0.000 0.436 75 L N 1.002 122.146 121.223 -0.132 0.000 2.261 75 L HA -0.185 4.155 4.340 0.000 0.000 0.216 75 L C 1.254 178.076 176.870 -0.080 0.000 1.114 75 L CA 0.787 55.577 54.840 -0.084 0.000 0.777 75 L CB -0.434 41.589 42.059 -0.060 0.000 0.910 75 L HN 0.279 nan 8.230 nan 0.000 0.440 108 T N 0.236 114.734 114.554 -0.094 0.000 0.541 108 T HA 0.292 4.643 4.350 0.000 0.000 0.774 108 T C 0.975 175.578 174.700 -0.160 0.000 0.992 108 T CA 0.726 62.750 62.100 -0.127 0.000 4.077 108 T CB -1.681 67.138 68.868 -0.082 0.000 2.303 108 T HN 3.142 nan 8.240 nan 0.000 0.398 109 G N 2.442 111.129 108.800 -0.187 0.000 3.055 109 G HA2 0.284 4.244 3.960 0.000 0.000 0.686 109 G HA3 0.284 4.244 3.960 0.000 0.000 0.686 109 G C -2.196 172.535 174.900 -0.282 0.000 1.087 109 G CA -0.380 44.614 45.100 -0.176 0.000 0.779 109 G HN 1.157 nan 8.290 nan 0.000 0.599 110 P HA 0.259 nan 4.420 nan 0.000 0.264 110 P C 0.364 177.614 177.300 -0.085 0.000 1.183 110 P CA 0.179 63.125 63.100 -0.257 0.000 0.763 110 P CB 0.259 31.862 31.700 -0.163 0.000 0.807 111 F N 1.621 121.667 119.950 0.159 0.000 2.595 111 F HA -0.037 4.490 4.527 0.000 0.000 0.359 111 F C 1.897 177.819 175.800 0.204 0.000 1.147 111 F CA 0.836 58.947 58.000 0.184 0.000 1.341 111 F CB -0.179 38.945 39.000 0.206 0.000 1.104 111 F HN 0.341 nan 8.300 nan 0.000 0.603 112 D N 0.867 121.458 120.400 0.318 0.000 2.346 112 D HA 0.277 4.917 4.640 0.000 0.000 0.206 112 D C 0.318 176.708 176.300 0.149 0.000 1.001 112 D CA 0.666 54.782 54.000 0.194 0.000 0.871 112 D CB 0.471 41.348 40.800 0.128 0.000 0.943 112 D HN 0.441 nan 8.370 nan 0.000 0.518 113 A N 0.290 123.207 122.820 0.162 0.000 2.605 113 A HA 0.621 4.941 4.320 0.000 0.000 0.294 113 A C -1.677 175.925 177.584 0.031 0.000 1.062 113 A CA -0.603 51.478 52.037 0.073 0.000 0.682 113 A CB 1.007 20.038 19.000 0.053 0.000 1.278 113 A HN 0.035 nan 8.150 nan 0.000 0.410 114 L N 0.945 122.149 121.223 -0.032 0.000 2.354 114 L HA 0.751 5.091 4.340 0.000 0.000 0.264 114 L C -0.893 175.930 176.870 -0.077 0.000 1.008 114 L CA -0.579 54.203 54.840 -0.097 0.000 0.819 114 L CB 2.225 44.215 42.059 -0.115 0.000 1.339 114 L HN 0.636 nan 8.230 nan 0.000 0.420 115 I N 1.385 121.900 120.570 -0.091 0.000 2.499 115 I HA 0.606 4.776 4.170 0.000 0.000 0.288 115 I C -0.515 175.539 176.117 -0.104 0.000 1.048 115 I CA -0.607 60.645 61.300 -0.080 0.000 1.062 115 I CB 2.129 40.120 38.000 -0.015 0.000 1.238 115 I HN 0.604 nan 8.210 nan 0.000 0.426 116 A N 7.812 130.532 122.820 -0.165 0.000 2.287 116 A HA 0.819 5.139 4.320 0.000 0.000 0.317 116 A C -0.659 176.765 177.584 -0.266 0.000 1.220 116 A CA -0.378 51.556 52.037 -0.173 0.000 0.835 116 A CB 0.468 19.369 19.000 -0.166 0.000 1.180 116 A HN 0.681 nan 8.150 nan 0.000 0.500 117 I N 2.629 123.119 120.570 -0.133 0.000 2.389 117 I HA 0.625 4.795 4.170 0.000 0.000 0.288 117 I C 0.611 176.703 176.117 -0.042 0.000 0.999 117 I CA -0.219 61.014 61.300 -0.111 0.000 1.129 117 I CB 2.154 40.213 38.000 0.098 0.000 1.288 117 I HN 0.738 nan 8.210 nan 0.000 0.444 118 G N 4.560 113.294 108.800 -0.110 0.000 2.690 118 G HA2 0.663 4.623 3.960 0.000 0.000 0.293 118 G HA3 0.663 4.623 3.960 0.000 0.000 0.293 118 G C -1.761 173.134 174.900 -0.008 0.000 1.399 118 G CA -0.419 44.662 45.100 -0.032 0.000 0.890 118 G HN 0.258 nan 8.290 nan 0.000 0.485 119 V N 2.077 122.030 119.914 0.064 0.000 2.445 119 V HA 0.358 4.478 4.120 0.000 0.000 0.283 119 V C -0.795 175.370 176.094 0.118 0.000 1.014 119 V CA -0.764 61.592 62.300 0.093 0.000 0.852 119 V CB 1.212 33.110 31.823 0.125 0.000 1.021 119 V HN 0.559 nan 8.190 nan 0.000 0.435 120 L N 5.928 127.230 121.223 0.133 0.000 2.307 120 L HA 0.633 4.973 4.340 0.000 0.000 0.282 120 L C -0.184 176.882 176.870 0.326 0.000 1.051 120 L CA -0.104 54.876 54.840 0.233 0.000 0.804 120 L CB 1.496 43.697 42.059 0.236 0.000 1.197 120 L HN 0.478 nan 8.230 nan 0.000 0.431 121 I N 3.419 124.117 120.570 0.214 0.000 2.499 121 I HA 0.260 4.430 4.170 0.000 0.000 0.288 121 I C 0.306 176.245 176.117 -0.297 0.000 1.048 121 I CA -1.108 60.156 61.300 -0.060 0.000 1.062 121 I CB 2.183 40.189 38.000 0.011 0.000 1.238 121 I HN 0.401 nan 8.210 nan 0.000 0.426 122 K N 3.668 123.529 120.400 -0.898 0.000 2.530 122 K HA 0.082 4.402 4.320 0.000 0.000 0.280 122 K C 0.259 176.728 176.600 -0.218 0.000 1.004 122 K CA 0.351 56.170 56.287 -0.780 0.000 1.071 122 K CB 0.734 32.811 32.500 -0.705 0.000 0.876 122 K HN 0.906 nan 8.250 nan 0.000 0.487 123 G N 2.903 111.678 108.800 -0.041 0.000 2.849 123 G HA2 0.133 4.093 3.960 0.000 0.000 0.174 123 G HA3 0.133 4.093 3.960 0.000 0.000 0.174 123 G C 0.294 175.206 174.900 0.020 0.000 1.370 123 G CA -0.197 44.920 45.100 0.028 0.000 1.040 123 G HN 0.657 nan 8.290 nan 0.000 0.582 124 E N -0.762 119.463 120.200 0.041 0.000 2.364 124 E HA 0.107 4.457 4.350 0.000 0.000 0.196 124 E C 1.296 177.927 176.600 0.053 0.000 0.990 124 E CA 0.687 57.107 56.400 0.033 0.000 0.886 124 E CB 0.372 30.089 29.700 0.028 0.000 0.866 124 E HN 0.456 nan 8.360 nan 0.000 0.493 125 T N -2.042 112.561 114.554 0.081 0.000 2.889 125 T HA 0.255 4.605 4.350 0.000 0.000 0.278 125 T C 0.867 175.662 174.700 0.159 0.000 0.995 125 T CA -0.797 61.369 62.100 0.110 0.000 0.966 125 T CB 1.065 69.999 68.868 0.109 0.000 1.237 125 T HN -0.231 nan 8.240 nan 0.000 0.591 126 M N 0.339 120.052 119.600 0.187 0.000 2.628 126 M HA 0.122 4.602 4.480 0.000 0.000 0.232 126 M C 1.552 178.007 176.300 0.258 0.000 1.128 126 M CA 0.505 55.920 55.300 0.193 0.000 1.040 126 M CB -2.045 30.696 32.600 0.235 0.000 1.608 126 M HN 0.889 nan 8.290 nan 0.000 0.507 127 H N 0.781 119.953 119.070 0.169 0.000 2.319 127 H HA -0.243 4.313 4.556 0.000 0.000 0.297 127 H C 1.746 177.142 175.328 0.114 0.000 1.097 127 H CA 2.492 58.621 56.048 0.135 0.000 1.285 127 H CB -0.248 29.554 29.762 0.066 0.000 1.368 127 H HN 0.308 nan 8.280 nan 0.000 0.495 128 F N 2.141 122.108 119.950 0.029 0.000 2.043 128 F HA -0.272 4.255 4.527 0.000 0.000 0.297 128 F C 2.401 178.138 175.800 -0.105 0.000 1.118 128 F CA 2.245 60.209 58.000 -0.058 0.000 1.202 128 F CB -0.426 38.567 39.000 -0.013 0.000 0.965 128 F HN 0.424 nan 8.300 nan 0.000 0.482 129 E N -0.778 119.255 120.200 -0.277 0.000 2.110 129 E HA -0.263 4.087 4.350 0.000 0.000 0.193 129 E C 2.182 178.506 176.600 -0.460 0.000 0.988 129 E CA 1.607 57.714 56.400 -0.489 0.000 0.804 129 E CB -1.383 28.103 29.700 -0.357 0.000 0.745 129 E HN 0.532 nan 8.360 nan 0.000 0.458 130 Y N 0.968 121.184 120.300 -0.140 0.000 2.373 130 Y HA 0.031 4.581 4.550 0.000 0.000 0.293 130 Y C 2.338 178.183 175.900 -0.091 0.000 1.129 130 Y CA 0.456 58.497 58.100 -0.098 0.000 1.226 130 Y CB -0.182 38.233 38.460 -0.075 0.000 1.000 130 Y HN -0.020 nan 8.280 nan 0.000 0.549 131 I N -1.200 119.319 120.570 -0.086 0.000 2.400 131 I HA -0.194 3.976 4.170 0.000 0.000 0.248 131 I C 2.499 178.577 176.117 -0.064 0.000 1.109 131 I CA 0.877 62.157 61.300 -0.033 0.000 1.425 131 I CB -0.469 37.390 38.000 -0.236 0.000 1.094 131 I HN 0.129 nan 8.210 nan 0.000 0.425 132 A N 0.574 123.237 122.820 -0.261 0.000 1.883 132 A HA -0.319 4.001 4.320 0.000 0.000 0.217 132 A C 1.971 179.488 177.584 -0.111 0.000 1.186 132 A CA 2.486 54.366 52.037 -0.262 0.000 0.624 132 A CB -0.795 17.865 19.000 -0.567 0.000 0.822 132 A HN 0.435 nan 8.150 nan 0.000 0.444 133 D N -0.845 119.497 120.400 -0.096 0.000 2.117 133 D HA -0.081 4.559 4.640 0.000 0.000 0.197 133 D C 2.118 178.503 176.300 0.142 0.000 0.987 133 D CA 1.633 55.652 54.000 0.032 0.000 0.829 133 D CB 0.025 40.836 40.800 0.017 0.000 0.961 133 D HN 0.355 nan 8.370 nan 0.000 0.460 134 S N -1.073 114.686 115.700 0.098 0.000 2.377 134 S HA -0.060 4.410 4.470 0.000 0.000 0.223 134 S C 2.141 176.704 174.600 -0.061 0.000 1.030 134 S CA 0.507 58.744 58.200 0.061 0.000 0.970 134 S CB -0.063 63.236 63.200 0.166 0.000 0.830 134 S HN 0.141 nan 8.310 nan 0.000 0.473 135 V N 1.758 121.633 119.914 -0.065 0.000 2.427 135 V HA -0.138 3.982 4.120 0.000 0.000 0.248 135 V C 2.389 178.466 176.094 -0.028 0.000 1.051 135 V CA 1.686 63.922 62.300 -0.108 0.000 1.048 135 V CB -0.829 30.958 31.823 -0.059 0.000 0.666 135 V HN 0.404 nan 8.190 nan 0.000 0.456 136 S N -0.792 114.913 115.700 0.008 0.000 2.343 136 S HA -0.235 4.235 4.470 0.000 0.000 0.219 136 S C 1.893 176.367 174.600 -0.211 0.000 1.033 136 S CA 1.891 60.038 58.200 -0.089 0.000 1.014 136 S CB -0.408 62.667 63.200 -0.208 0.000 0.915 136 S HN 0.715 nan 8.310 nan 0.000 0.435 137 H N 0.705 119.698 119.070 -0.129 0.000 2.387 137 H HA 0.045 4.601 4.556 0.000 0.000 0.299 137 H C 2.381 177.632 175.328 -0.128 0.000 1.090 137 H CA 1.238 57.211 56.048 -0.127 0.000 1.332 137 H CB -0.745 28.956 29.762 -0.100 0.000 1.386 137 H HN 0.420 nan 8.280 nan 0.000 0.516 138 G N 0.467 109.244 108.800 -0.037 0.000 2.446 138 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 138 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 138 G C 1.620 176.459 174.900 -0.103 0.000 1.168 138 G CA 1.024 46.056 45.100 -0.114 0.000 0.771 138 G HN 0.295 nan 8.290 nan 0.000 0.551 139 L N -0.565 120.604 121.223 -0.090 0.000 2.056 139 L HA -0.039 4.301 4.340 0.000 0.000 0.207 139 L C 2.817 179.633 176.870 -0.091 0.000 1.078 139 L CA 1.337 56.135 54.840 -0.069 0.000 0.749 139 L CB -0.372 41.693 42.059 0.010 0.000 0.901 139 L HN 0.274 nan 8.230 nan 0.000 0.433 140 M N 0.154 119.674 119.600 -0.133 0.000 2.149 140 M HA -0.219 4.261 4.480 0.000 0.000 0.261 140 M C 2.302 178.539 176.300 -0.105 0.000 1.064 140 M CA 1.725 56.934 55.300 -0.151 0.000 1.102 140 M CB -0.486 31.983 32.600 -0.218 0.000 1.369 140 M HN 0.056 nan 8.290 nan 0.000 0.408 141 R N -0.760 119.691 120.500 -0.082 0.000 2.057 141 R HA -0.078 4.262 4.340 0.000 0.000 0.229 141 R C 1.829 178.087 176.300 -0.070 0.000 1.136 141 R CA 1.857 57.919 56.100 -0.064 0.000 0.952 141 R CB -0.590 29.680 30.300 -0.049 0.000 0.848 141 R HN 0.318 nan 8.270 nan 0.000 0.430 142 V N 1.733 121.602 119.914 -0.076 0.000 2.380 142 V HA -0.311 3.809 4.120 0.000 0.000 0.251 142 V C 2.561 178.597 176.094 -0.097 0.000 1.063 142 V CA 2.301 64.556 62.300 -0.076 0.000 1.055 142 V CB -0.722 31.055 31.823 -0.076 0.000 0.657 142 V HN 0.515 nan 8.190 nan 0.000 0.455 143 Q N -0.282 119.458 119.800 -0.100 0.000 1.993 143 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 143 Q C 2.264 178.201 176.000 -0.105 0.000 0.984 143 Q CA 2.040 57.778 55.803 -0.108 0.000 0.837 143 Q CB -0.167 28.513 28.738 -0.096 0.000 0.902 143 Q HN 0.616 nan 8.270 nan 0.000 0.423 144 L N 0.465 121.632 121.223 -0.093 0.000 2.093 144 L HA -0.180 4.160 4.340 0.000 0.000 0.208 144 L C 2.036 178.863 176.870 -0.072 0.000 1.085 144 L CA 0.923 55.712 54.840 -0.086 0.000 0.755 144 L CB -0.453 41.559 42.059 -0.079 0.000 0.904 144 L HN 0.263 nan 8.230 nan 0.000 0.435 145 D N -0.485 119.876 120.400 -0.064 0.000 2.078 145 D HA -0.191 4.449 4.640 0.000 0.000 0.193 145 D C 2.205 178.481 176.300 -0.041 0.000 0.990 145 D CA 1.740 55.714 54.000 -0.044 0.000 0.827 145 D CB -0.169 40.611 40.800 -0.035 0.000 0.975 145 D HN 0.033 nan 8.370 nan 0.000 0.451 146 T N -1.602 112.907 114.554 -0.075 0.000 2.995 146 T HA 0.110 4.460 4.350 0.000 0.000 0.269 146 T C 1.318 175.940 174.700 -0.131 0.000 1.091 146 T CA 1.486 63.516 62.100 -0.117 0.000 1.128 146 T CB -0.357 68.342 68.868 -0.282 0.000 0.891 146 T HN 0.355 nan 8.240 nan 0.000 0.492 147 G N 0.395 109.128 108.800 -0.112 0.000 2.155 147 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 147 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 147 G C 0.104 174.952 174.900 -0.087 0.000 0.983 147 G CA 0.345 45.396 45.100 -0.082 0.000 0.676 147 G HN 0.643 nan 8.290 nan 0.000 0.528 148 V N 0.692 120.503 119.914 -0.172 0.000 2.495 148 V HA 0.508 4.628 4.120 0.000 0.000 0.298 148 V C -1.969 174.060 176.094 -0.109 0.000 1.031 148 V CA -2.005 60.196 62.300 -0.165 0.000 0.871 148 V CB 2.154 33.734 31.823 -0.405 0.000 0.988 148 V HN 0.044 nan 8.190 nan 0.000 0.432 149 P HA 0.135 nan 4.420 nan 0.000 0.267 149 P C -0.817 176.459 177.300 -0.041 0.000 1.205 149 P CA 0.168 63.263 63.100 -0.009 0.000 0.765 149 P CB 0.547 32.277 31.700 0.050 0.000 0.828 150 V N 5.892 125.777 119.914 -0.049 0.000 2.325 150 V HA 0.188 4.308 4.120 0.000 0.000 0.280 150 V C 0.233 176.303 176.094 -0.040 0.000 1.016 150 V CA -0.770 61.495 62.300 -0.058 0.000 0.818 150 V CB 1.017 32.797 31.823 -0.072 0.000 1.019 150 V HN 0.409 nan 8.190 nan 0.000 0.434 151 I N 4.464 125.006 120.570 -0.047 0.000 2.668 151 I HA 0.053 4.223 4.170 0.000 0.000 0.285 151 I C 0.255 176.285 176.117 -0.145 0.000 1.168 151 I CA 0.132 61.394 61.300 -0.063 0.000 1.424 151 I CB -0.079 37.894 38.000 -0.045 0.000 1.377 151 I HN 0.537 nan 8.210 nan 0.000 0.560 152 F N 6.193 125.955 119.950 -0.313 0.000 2.619 152 F HA 0.397 4.924 4.527 -0.000 0.000 0.350 152 F C 1.136 176.481 175.800 -0.758 0.000 1.259 152 F CA -0.749 57.015 58.000 -0.392 0.000 1.204 152 F CB 0.014 38.860 39.000 -0.257 0.000 1.556 152 F HN 0.502 nan 8.300 nan 0.000 0.650 153 G N 4.791 112.833 108.800 -1.263 0.000 3.949 153 G HA2 0.391 4.351 3.960 0.000 0.000 0.295 153 G HA3 0.391 4.351 3.960 0.000 0.000 0.295 153 G C -0.780 173.269 174.900 -1.419 0.000 1.286 153 G CA -0.171 43.589 45.100 -2.234 0.000 1.171 153 G HN 0.333 nan 8.290 nan 0.000 0.586 154 V N 1.575 120.673 119.914 -1.360 0.000 2.398 154 V HA 0.386 4.506 4.120 0.000 0.000 0.286 154 V C 0.082 175.869 176.094 -0.512 0.000 1.026 154 V CA -0.733 61.045 62.300 -0.871 0.000 0.868 154 V CB 1.706 32.944 31.823 -0.976 0.000 0.982 154 V HN 0.216 nan 8.190 nan 0.000 0.443 155 L N 4.884 126.015 121.223 -0.154 0.000 2.289 155 L HA 0.530 4.870 4.340 0.000 0.000 0.285 155 L C 0.412 177.330 176.870 0.080 0.000 1.049 155 L CA -0.244 54.605 54.840 0.015 0.000 0.804 155 L CB 1.760 43.863 42.059 0.074 0.000 1.195 155 L HN 0.779 nan 8.230 nan 0.000 0.428 156 T N 0.323 114.968 114.554 0.152 0.000 3.253 156 T HA 0.518 4.868 4.350 0.000 0.000 0.391 156 T C -0.227 174.666 174.700 0.321 0.000 1.527 156 T CA -0.546 61.738 62.100 0.307 0.000 1.268 156 T CB 0.640 69.643 68.868 0.225 0.000 1.126 156 T HN 0.161 nan 8.240 nan 0.000 0.620 157 V N 3.347 123.391 119.914 0.217 0.000 3.096 157 V HA 0.474 4.594 4.120 0.000 0.000 0.319 157 V C 0.954 176.960 176.094 -0.148 0.000 1.082 157 V CA -0.859 61.470 62.300 0.048 0.000 1.022 157 V CB 1.851 33.689 31.823 0.026 0.000 1.103 157 V HN 0.818 nan 8.190 nan 0.000 0.455 158 L N 1.116 122.259 121.223 -0.133 0.000 2.575 158 L HA 0.267 4.607 4.340 0.000 0.000 0.228 158 L C 0.637 177.423 176.870 -0.141 0.000 1.075 158 L CA 0.422 55.138 54.840 -0.206 0.000 0.867 158 L CB 0.485 42.468 42.059 -0.126 0.000 1.097 158 L HN 0.846 nan 8.230 nan 0.000 0.485 159 T N -5.836 108.670 114.554 -0.080 0.000 2.900 159 T HA 0.287 4.638 4.350 0.000 0.000 0.303 159 T C -0.009 174.674 174.700 -0.027 0.000 1.142 159 T CA -0.655 61.414 62.100 -0.050 0.000 1.007 159 T CB 2.212 71.059 68.868 -0.034 0.000 1.156 159 T HN -0.130 nan 8.240 nan 0.000 0.490 160 D N 0.900 121.292 120.400 -0.014 0.000 2.133 160 D HA -0.157 4.483 4.640 0.000 0.000 0.192 160 D C 1.535 177.833 176.300 -0.003 0.000 1.001 160 D CA 1.800 55.801 54.000 0.001 0.000 0.844 160 D CB 0.019 40.823 40.800 0.006 0.000 0.944 160 D HN 0.656 nan 8.370 nan 0.000 0.447 161 D N 0.211 120.607 120.400 -0.007 0.000 2.158 161 D HA -0.170 4.470 4.640 0.000 0.000 0.197 161 D C 2.072 178.365 176.300 -0.012 0.000 0.995 161 D CA 0.884 54.879 54.000 -0.008 0.000 0.846 161 D CB -0.160 40.637 40.800 -0.006 0.000 0.941 161 D HN 0.448 nan 8.370 nan 0.000 0.456 162 Q N 0.521 120.313 119.800 -0.013 0.000 2.084 162 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 162 Q C 2.325 178.307 176.000 -0.029 0.000 0.978 162 Q CA 1.284 57.077 55.803 -0.016 0.000 0.844 162 Q CB -0.133 28.598 28.738 -0.012 0.000 0.898 162 Q HN 0.212 nan 8.270 nan 0.000 0.426 163 A N 1.911 124.720 122.820 -0.018 0.000 1.865 163 A HA -0.240 4.081 4.320 0.000 0.000 0.217 163 A C 1.997 179.558 177.584 -0.038 0.000 1.191 163 A CA 1.700 53.727 52.037 -0.017 0.000 0.623 163 A CB -0.412 18.595 19.000 0.013 0.000 0.826 163 A HN 0.200 nan 8.150 nan 0.000 0.444 164 K N -0.303 120.082 120.400 -0.025 0.000 2.044 164 K HA -0.149 4.171 4.320 0.000 0.000 0.210 164 K C 2.326 178.899 176.600 -0.044 0.000 1.049 164 K CA 1.313 57.582 56.287 -0.030 0.000 0.927 164 K CB -0.420 32.071 32.500 -0.017 0.000 0.713 164 K HN 0.458 nan 8.250 nan 0.000 0.443 165 A N 1.515 124.312 122.820 -0.037 0.000 1.883 165 A HA -0.198 4.122 4.320 0.000 0.000 0.217 165 A C 2.069 179.612 177.584 -0.068 0.000 1.186 165 A CA 1.675 53.694 52.037 -0.030 0.000 0.624 165 A CB -0.403 18.591 19.000 -0.009 0.000 0.822 165 A HN 0.147 nan 8.150 nan 0.000 0.444 166 R N -0.471 119.939 120.500 -0.149 0.000 2.237 166 R HA 0.142 4.482 4.340 0.000 0.000 0.219 166 R C 1.726 177.839 176.300 -0.313 0.000 1.080 166 R CA 0.992 56.872 56.100 -0.367 0.000 0.995 166 R CB -0.442 29.558 30.300 -0.500 0.000 0.875 166 R HN 0.485 nan 8.270 nan 0.000 0.462 167 A N -0.926 121.784 122.820 -0.183 0.000 2.308 167 A HA 0.403 4.723 4.320 0.000 0.000 0.217 167 A C 1.423 178.921 177.584 -0.143 0.000 1.216 167 A CA 0.434 52.371 52.037 -0.167 0.000 0.864 167 A CB -0.138 18.803 19.000 -0.097 0.000 0.902 167 A HN 0.312 nan 8.150 nan 0.000 0.499 168 G N -1.257 107.473 108.800 -0.117 0.000 2.184 168 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 168 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 168 G C 1.140 176.012 174.900 -0.046 0.000 0.975 168 G CA 0.727 45.782 45.100 -0.076 0.000 0.642 168 G HN 0.621 nan 8.290 nan 0.000 0.536 169 V N 1.357 121.243 119.914 -0.047 0.000 2.233 169 V HA -0.090 4.030 4.120 0.000 0.000 0.247 169 V C 2.170 178.253 176.094 -0.018 0.000 1.050 169 V CA 1.652 63.934 62.300 -0.030 0.000 1.010 169 V CB -0.500 31.307 31.823 -0.027 0.000 0.637 169 V HN 0.482 nan 8.190 nan 0.000 0.444 170 I N 0.614 121.175 120.570 -0.014 0.000 3.141 170 I HA -0.083 4.088 4.170 0.000 0.000 0.295 170 I C 1.918 178.035 176.117 -0.001 0.000 1.252 170 I CA 0.502 61.799 61.300 -0.005 0.000 1.406 170 I CB -0.105 37.895 38.000 -0.000 0.000 1.333 170 I HN 0.413 nan 8.210 nan 0.000 0.594 171 E N 4.109 124.310 120.200 0.002 0.000 2.017 171 E HA -0.241 4.109 4.350 0.000 0.000 0.220 171 E C 1.764 178.369 176.600 0.008 0.000 1.032 171 E CA 2.057 58.459 56.400 0.003 0.000 0.888 171 E CB -0.646 29.056 29.700 0.004 0.000 0.801 171 E HN 0.885 nan 8.360 nan 0.000 0.503 172 G N 1.368 110.176 108.800 0.013 0.000 2.484 172 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 172 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 172 G C 0.546 175.467 174.900 0.036 0.000 1.130 172 G CA 0.792 45.904 45.100 0.020 0.000 0.784 172 G HN 0.354 nan 8.290 nan 0.000 0.543 173 S N 0.025 115.747 115.700 0.036 0.000 2.631 173 S HA -0.097 4.373 4.470 0.000 0.000 0.311 173 S C 0.028 174.679 174.600 0.086 0.000 1.254 173 S CA 0.098 58.331 58.200 0.054 0.000 1.039 173 S CB 0.247 63.458 63.200 0.018 0.000 0.753 173 S HN 0.625 nan 8.310 nan 0.000 0.494 174 H N 1.794 120.877 119.070 0.021 0.000 2.467 174 H HA 0.467 5.023 4.556 0.000 0.000 0.326 174 H C -0.272 175.083 175.328 0.046 0.000 1.094 174 H CA -0.812 55.246 56.048 0.018 0.000 1.253 174 H CB 0.707 30.479 29.762 0.016 0.000 1.439 174 H HN 0.672 nan 8.280 nan 0.000 0.479 175 N N 3.319 121.742 118.700 -0.461 0.000 2.408 175 N HA 0.001 4.741 4.740 0.000 0.000 0.257 175 N C 0.084 175.126 175.510 -0.779 0.000 1.064 175 N CA 0.010 52.773 53.050 -0.477 0.000 0.952 175 N CB 0.269 38.586 38.487 -0.283 0.000 1.093 175 N HN 0.699 nan 8.380 nan 0.000 0.490 176 H N 2.124 120.636 119.070 -0.929 0.000 2.491 176 H HA 0.049 4.605 4.556 0.000 0.000 0.290 176 H C 1.792 176.227 175.328 -1.488 0.000 1.050 176 H CA 1.199 56.628 56.048 -1.033 0.000 1.309 176 H CB -0.137 29.145 29.762 -0.799 0.000 1.392 176 H HN 0.747 nan 8.280 nan 0.000 0.554 177 G N 0.626 108.749 108.800 -1.127 0.000 2.469 177 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 177 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 177 G C 1.556 176.199 174.900 -0.428 0.000 1.150 177 G CA 0.968 45.580 45.100 -0.814 0.000 0.763 177 G HN 0.444 nan 8.290 nan 0.000 0.561 178 E N 0.485 120.480 120.200 -0.343 0.000 2.085 178 E HA -0.138 4.212 4.350 0.000 0.000 0.194 178 E C 2.189 178.722 176.600 -0.113 0.000 0.994 178 E CA 1.220 57.525 56.400 -0.158 0.000 0.801 178 E CB -0.063 29.578 29.700 -0.098 0.000 0.743 178 E HN 0.345 nan 8.360 nan 0.000 0.453 179 D N -0.157 120.123 120.400 -0.200 0.000 2.123 179 D HA -0.170 4.470 4.640 0.000 0.000 0.196 179 D C 1.718 178.088 176.300 0.116 0.000 0.992 179 D CA 0.870 54.836 54.000 -0.058 0.000 0.833 179 D CB -0.268 40.479 40.800 -0.089 0.000 0.954 179 D HN 0.328 nan 8.370 nan 0.000 0.455 180 W N 1.367 122.678 121.300 0.019 0.000 2.358 180 W HA 0.047 4.707 4.660 -0.000 0.000 0.303 180 W C 2.587 179.111 176.519 0.008 0.000 1.208 180 W CA 0.791 58.145 57.345 0.016 0.000 1.274 180 W CB -1.565 27.899 29.460 0.008 0.000 1.138 180 W HN 0.011 nan 8.180 nan 0.000 0.515 181 G N 0.562 109.484 108.800 0.202 0.000 2.421 181 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 181 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 181 G C 1.553 176.507 174.900 0.090 0.000 1.171 181 G CA 0.889 46.060 45.100 0.119 0.000 0.775 181 G HN 0.069 nan 8.290 nan 0.000 0.543 182 L N 1.376 122.645 121.223 0.077 0.000 2.012 182 L HA 0.006 4.346 4.340 0.000 0.000 0.210 182 L C 3.240 180.142 176.870 0.054 0.000 1.073 182 L CA 1.923 56.800 54.840 0.062 0.000 0.748 182 L CB -0.861 41.231 42.059 0.056 0.000 0.891 182 L HN 0.291 nan 8.230 nan 0.000 0.431 183 A N -1.258 121.613 122.820 0.085 0.000 1.930 183 A HA -0.081 4.239 4.320 0.000 0.000 0.217 183 A C 2.459 180.065 177.584 0.036 0.000 1.175 183 A CA 1.561 53.637 52.037 0.065 0.000 0.627 183 A CB -0.888 18.186 19.000 0.124 0.000 0.815 183 A HN 0.435 nan 8.150 nan 0.000 0.443 184 A N -0.365 122.493 122.820 0.064 0.000 1.883 184 A HA -0.058 4.262 4.320 0.000 0.000 0.217 184 A C 2.246 179.839 177.584 0.016 0.000 1.186 184 A CA 1.978 54.041 52.037 0.044 0.000 0.624 184 A CB -1.005 18.032 19.000 0.061 0.000 0.822 184 A HN 0.393 nan 8.150 nan 0.000 0.444 185 V N -0.076 119.845 119.914 0.011 0.000 2.261 185 V HA -0.288 3.832 4.120 0.000 0.000 0.246 185 V C 2.542 178.577 176.094 -0.097 0.000 1.047 185 V CA 2.363 64.658 62.300 -0.008 0.000 1.015 185 V CB -0.825 31.012 31.823 0.024 0.000 0.642 185 V HN 0.787 nan 8.190 nan 0.000 0.446 186 E N -0.297 119.784 120.200 -0.198 0.000 2.049 186 E HA -0.280 4.070 4.350 0.000 0.000 0.198 186 E C 2.299 178.720 176.600 -0.299 0.000 1.007 186 E CA 1.858 57.971 56.400 -0.478 0.000 0.809 186 E CB -0.116 29.300 29.700 -0.473 0.000 0.749 186 E HN 0.354 nan 8.360 nan 0.000 0.450 187 M N 0.064 119.579 119.600 -0.142 0.000 2.159 187 M HA -0.068 4.412 4.480 0.000 0.000 0.263 187 M C 2.417 178.688 176.300 -0.049 0.000 1.063 187 M CA 1.526 56.790 55.300 -0.059 0.000 1.110 187 M CB -1.464 31.151 32.600 0.025 0.000 1.374 187 M HN 0.289 nan 8.290 nan 0.000 0.411 188 G N -0.066 108.713 108.800 -0.035 0.000 2.421 188 G HA2 -0.114 3.846 3.960 0.000 0.000 0.216 188 G HA3 -0.114 3.846 3.960 0.000 0.000 0.216 188 G C 1.693 176.571 174.900 -0.038 0.000 1.171 188 G CA 0.990 46.090 45.100 0.001 0.000 0.775 188 G HN 0.340 nan 8.290 nan 0.000 0.543 189 V N 0.745 120.609 119.914 -0.083 0.000 2.287 189 V HA -0.212 3.908 4.120 0.000 0.000 0.248 189 V C 2.962 178.938 176.094 -0.197 0.000 1.053 189 V CA 2.236 64.478 62.300 -0.096 0.000 1.027 189 V CB -0.516 31.267 31.823 -0.068 0.000 0.646 189 V HN 0.318 nan 8.190 nan 0.000 0.447 190 R N -0.540 119.760 120.500 -0.334 0.000 2.081 190 R HA -0.168 4.172 4.340 0.000 0.000 0.235 190 R C 2.563 178.437 176.300 -0.710 0.000 1.131 190 R CA 1.651 57.324 56.100 -0.712 0.000 0.960 190 R CB -0.432 29.314 30.300 -0.924 0.000 0.856 190 R HN 0.414 nan 8.270 nan 0.000 0.436 191 R N 1.129 121.514 120.500 -0.190 0.000 2.083 191 R HA -0.171 4.169 4.340 0.000 0.000 0.237 191 R C 2.178 178.546 176.300 0.113 0.000 1.137 191 R CA 1.706 57.923 56.100 0.195 0.000 0.951 191 R CB -0.079 30.330 30.300 0.181 0.000 0.851 191 R HN 0.171 nan 8.270 nan 0.000 0.434 192 R N 0.263 120.769 120.500 0.010 0.000 2.094 192 R HA -0.154 4.187 4.340 0.000 0.000 0.239 192 R C 2.040 178.341 176.300 0.001 0.000 1.137 192 R CA 2.005 58.116 56.100 0.017 0.000 0.943 192 R CB -0.382 29.916 30.300 -0.005 0.000 0.850 192 R HN 0.359 nan 8.270 nan 0.000 0.433 193 D N -0.471 119.869 120.400 -0.100 0.000 2.123 193 D HA -0.208 4.432 4.640 0.000 0.000 0.196 193 D C 1.815 178.118 176.300 0.006 0.000 0.992 193 D CA 0.956 54.892 54.000 -0.106 0.000 0.833 193 D CB -0.234 40.423 40.800 -0.239 0.000 0.954 193 D HN 0.311 nan 8.370 nan 0.000 0.455 194 W N 1.375 122.683 121.300 0.013 0.000 2.358 194 W HA -0.006 4.654 4.660 0.000 0.000 0.303 194 W C 2.570 179.095 176.519 0.010 0.000 1.208 194 W CA 0.775 58.125 57.345 0.009 0.000 1.274 194 W CB -1.117 28.345 29.460 0.003 0.000 1.138 194 W HN -0.036 nan 8.180 nan 0.000 0.515 195 A N 0.252 123.220 122.820 0.246 0.000 2.070 195 A HA 0.048 4.368 4.320 0.000 0.000 0.220 195 A C 2.069 179.715 177.584 0.104 0.000 1.159 195 A CA 2.027 54.153 52.037 0.149 0.000 0.656 195 A CB -0.773 18.300 19.000 0.121 0.000 0.800 195 A HN 0.113 nan 8.150 nan 0.000 0.453 196 A N -1.809 121.066 122.820 0.093 0.000 2.307 196 A HA 0.435 4.755 4.320 0.000 0.000 0.218 196 A C 1.725 179.350 177.584 0.068 0.000 1.228 196 A CA 1.042 53.116 52.037 0.062 0.000 0.857 196 A CB -0.923 18.099 19.000 0.038 0.000 0.897 196 A HN 1.805 nan 8.150 nan 0.000 0.495 197 G N -0.147 108.713 108.800 0.100 0.000 2.155 197 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 197 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 197 G C 0.158 175.116 174.900 0.097 0.000 0.983 197 G CA 0.644 45.802 45.100 0.096 0.000 0.676 197 G HN 0.603 nan 8.290 nan 0.000 0.528 198 K N 1.026 121.484 120.400 0.096 0.000 2.249 198 K HA 0.545 4.865 4.320 0.000 0.000 0.280 198 K C 0.786 177.454 176.600 0.113 0.000 1.033 198 K CA 0.468 56.797 56.287 0.070 0.000 0.946 198 K CB 1.036 33.549 32.500 0.021 0.000 1.005 198 K HN 0.411 nan 8.250 nan 0.000 0.469 199 T N 0.000 114.609 114.554 0.092 0.000 3.816 199 T HA 0.000 4.350 4.350 0.000 0.000 0.228 199 T CA 0.000 62.172 62.100 0.120 0.000 1.349 199 T CB 0.000 68.936 68.868 0.114 0.000 0.612 199 T HN 0.000 nan 8.240 nan 0.000 0.658