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_F 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 0.000 174.883 174.900 -0.029 0.000 0.946 5 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 6 P HA 0.758 nan 4.420 nan 0.000 0.287 6 P C -0.515 176.770 177.300 -0.025 0.000 1.296 6 P CA -0.497 62.591 63.100 -0.019 0.000 0.811 6 P CB 1.377 33.072 31.700 -0.009 0.000 1.211 7 T N -1.223 113.328 114.554 -0.005 0.000 2.758 7 T HA 0.452 4.802 4.350 0.000 0.000 0.285 7 T C -1.865 172.839 174.700 0.006 0.000 0.981 7 T CA -1.323 60.775 62.100 -0.004 0.000 0.965 7 T CB 0.508 69.380 68.868 0.006 0.000 0.927 7 T HN 0.379 nan 8.240 nan 0.000 0.448 8 P HA 0.244 nan 4.420 nan 0.000 0.268 8 P C -0.966 176.354 177.300 0.034 0.000 1.205 8 P CA -0.317 62.789 63.100 0.010 0.000 0.771 8 P CB 0.677 32.373 31.700 -0.008 0.000 0.858 9 Q N 0.902 120.742 119.800 0.066 0.000 2.313 9 Q HA 0.203 4.543 4.340 0.000 0.000 0.255 9 Q C -1.194 174.912 176.000 0.178 0.000 0.944 9 Q CA -0.404 55.467 55.803 0.112 0.000 0.881 9 Q CB 2.472 31.327 28.738 0.196 0.000 1.375 9 Q HN 0.502 nan 8.270 nan 0.000 0.422 10 Q N 2.894 122.760 119.800 0.111 0.000 2.307 10 Q HA 0.369 4.709 4.340 0.000 0.000 0.262 10 Q C -1.069 174.990 176.000 0.099 0.000 0.961 10 Q CA -0.240 55.635 55.803 0.121 0.000 0.882 10 Q CB 1.071 29.836 28.738 0.045 0.000 1.264 10 Q HN 0.597 nan 8.270 nan 0.000 0.446 11 H N 1.697 120.765 119.070 -0.004 0.000 2.693 11 H HA 0.090 4.646 4.556 0.000 0.000 0.348 11 H C 0.018 175.342 175.328 -0.006 0.000 1.222 11 H CA -1.035 55.006 56.048 -0.011 0.000 1.270 11 H CB 1.757 31.507 29.762 -0.020 0.000 1.798 11 H HN 0.764 nan 8.280 nan 0.000 0.592 12 D N 1.223 121.686 120.400 0.106 0.000 2.096 12 D HA -0.103 4.537 4.640 0.000 0.000 0.200 12 D C 1.052 177.390 176.300 0.063 0.000 0.980 12 D CA 1.825 55.859 54.000 0.057 0.000 0.860 12 D CB -0.553 40.267 40.800 0.033 0.000 1.005 12 D HN 0.986 nan 8.370 nan 0.000 0.449 13 G N -0.160 108.676 108.800 0.061 0.000 2.395 13 G HA2 -0.268 3.692 3.960 0.000 0.000 0.300 13 G HA3 -0.268 3.692 3.960 0.000 0.000 0.300 13 G C 0.780 175.707 174.900 0.045 0.000 0.998 13 G CA 1.319 46.450 45.100 0.050 0.000 1.046 13 G HN 0.509 nan 8.290 nan 0.000 0.513 14 S N -2.364 113.358 115.700 0.037 0.000 2.502 14 S HA 0.541 5.011 4.470 0.000 0.000 0.215 14 S C 1.862 176.481 174.600 0.031 0.000 1.009 14 S CA 1.010 59.230 58.200 0.033 0.000 0.908 14 S CB 0.769 63.983 63.200 0.025 0.000 0.801 14 S HN 1.576 nan 8.310 nan 0.000 0.505 15 A N 0.737 123.575 122.820 0.030 0.000 2.423 15 A HA 0.616 4.937 4.320 0.000 0.000 0.246 15 A C 0.097 177.702 177.584 0.036 0.000 1.278 15 A CA -0.301 51.752 52.037 0.027 0.000 0.903 15 A CB -0.173 18.839 19.000 0.020 0.000 0.997 15 A HN 0.386 nan 8.150 nan 0.000 0.510 16 L N -0.097 121.154 121.223 0.047 0.000 2.379 16 L HA 0.492 4.832 4.340 0.000 0.000 0.269 16 L C 0.617 177.541 176.870 0.090 0.000 1.084 16 L CA -0.040 54.840 54.840 0.067 0.000 0.802 16 L CB 1.048 43.147 42.059 0.067 0.000 1.175 16 L HN 0.318 nan 8.230 nan 0.000 0.448 17 R N 3.249 123.828 120.500 0.132 0.000 2.435 17 R HA 0.541 4.881 4.340 0.000 0.000 0.308 17 R C -1.416 175.110 176.300 0.377 0.000 0.975 17 R CA -0.591 55.630 56.100 0.201 0.000 0.867 17 R CB 0.751 31.110 30.300 0.098 0.000 1.171 17 R HN 0.424 nan 8.270 nan 0.000 0.470 18 I N 2.992 123.752 120.570 0.316 0.000 2.412 18 I HA 0.414 4.584 4.170 0.000 0.000 0.296 18 I C 0.732 176.854 176.117 0.009 0.000 0.987 18 I CA -0.678 60.739 61.300 0.196 0.000 1.180 18 I CB 1.506 39.562 38.000 0.093 0.000 1.340 18 I HN 0.702 nan 8.210 nan 0.000 0.455 19 G N 6.539 115.066 108.800 -0.455 0.000 2.416 19 G HA2 0.745 4.705 3.960 0.000 0.000 0.324 19 G HA3 0.745 4.705 3.960 0.000 0.000 0.324 19 G C -0.802 173.872 174.900 -0.377 0.000 1.194 19 G CA -0.377 44.180 45.100 -0.905 0.000 0.922 19 G HN 0.465 nan 8.290 nan 0.000 0.467 20 I N 1.767 122.209 120.570 -0.214 0.000 2.498 20 I HA 0.386 4.556 4.170 0.000 0.000 0.290 20 I C -0.724 175.371 176.117 -0.038 0.000 1.032 20 I CA -1.060 60.194 61.300 -0.077 0.000 1.073 20 I CB 2.539 40.547 38.000 0.014 0.000 1.251 20 I HN 0.079 nan 8.210 nan 0.000 0.426 21 V N 5.450 125.347 119.914 -0.029 0.000 2.483 21 V HA 0.426 4.546 4.120 0.000 0.000 0.297 21 V C -0.524 175.582 176.094 0.019 0.000 1.027 21 V CA -0.603 61.676 62.300 -0.034 0.000 0.855 21 V CB 1.555 33.336 31.823 -0.070 0.000 0.995 21 V HN 0.744 nan 8.190 nan 0.000 0.424 22 H N 3.147 122.213 119.070 -0.006 0.000 2.622 22 H HA 0.879 5.436 4.556 0.000 0.000 0.363 22 H C -0.296 175.054 175.328 0.036 0.000 1.151 22 H CA -0.639 55.415 56.048 0.010 0.000 1.184 22 H CB 2.166 31.948 29.762 0.032 0.000 1.643 22 H HN 0.665 nan 8.280 nan 0.000 0.531 23 A N 1.995 124.874 122.820 0.098 0.000 2.259 23 A HA 0.367 4.687 4.320 0.000 0.000 0.278 23 A C 0.901 178.612 177.584 0.213 0.000 1.107 23 A CA -0.710 51.389 52.037 0.103 0.000 0.828 23 A CB 0.574 19.658 19.000 0.140 0.000 1.111 23 A HN 0.877 nan 8.150 nan 0.000 0.498 24 R N -1.379 119.257 120.500 0.227 0.000 2.437 24 R HA 0.070 4.410 4.340 0.000 0.000 0.257 24 R C -1.035 175.397 176.300 0.219 0.000 0.927 24 R CA -0.274 55.954 56.100 0.214 0.000 1.078 24 R CB 0.317 30.687 30.300 0.118 0.000 1.161 24 R HN 0.731 nan 8.270 nan 0.000 0.529 25 W N 2.341 123.691 121.300 0.082 0.000 2.216 25 W HA 0.127 4.787 4.660 0.000 0.000 0.326 25 W C 0.418 176.981 176.519 0.072 0.000 1.319 25 W CA 0.360 57.750 57.345 0.076 0.000 1.213 25 W CB 0.446 29.959 29.460 0.087 0.000 1.171 25 W HN 0.139 nan 8.180 nan 0.000 0.557 26 N N 2.195 121.033 118.700 0.230 0.000 2.756 26 N HA -0.219 4.521 4.740 0.000 0.000 0.248 26 N C 0.721 176.298 175.510 0.112 0.000 1.062 26 N CA 1.043 54.188 53.050 0.158 0.000 0.696 26 N CB -0.935 37.670 38.487 0.197 0.000 0.946 26 N HN 0.686 nan 8.380 nan 0.000 0.548 27 E N -0.238 120.009 120.200 0.078 0.000 2.130 27 E HA -0.193 4.157 4.350 0.000 0.000 0.196 27 E C 1.859 178.481 176.600 0.035 0.000 0.998 27 E CA 2.070 58.509 56.400 0.064 0.000 0.806 27 E CB -0.113 29.613 29.700 0.043 0.000 0.738 27 E HN 0.757 nan 8.360 nan 0.000 0.459 28 T N -0.760 113.809 114.554 0.025 0.000 3.025 28 T HA -0.079 4.271 4.350 0.000 0.000 0.270 28 T C 1.708 176.413 174.700 0.009 0.000 1.126 28 T CA 0.615 62.721 62.100 0.010 0.000 1.105 28 T CB -0.001 68.870 68.868 0.006 0.000 0.884 28 T HN 0.005 nan 8.240 nan 0.000 0.522 29 I N -0.058 120.528 120.570 0.026 0.000 3.172 29 I HA 0.209 4.380 4.170 0.000 0.000 0.278 29 I C 2.308 178.440 176.117 0.025 0.000 1.174 29 I CA -0.043 61.271 61.300 0.022 0.000 1.445 29 I CB -0.626 37.399 38.000 0.043 0.000 1.175 29 I HN 0.184 nan 8.210 nan 0.000 0.447 30 I N 1.108 121.706 120.570 0.046 0.000 2.179 30 I HA -0.232 3.938 4.170 0.000 0.000 0.242 30 I C 2.583 178.676 176.117 -0.040 0.000 1.088 30 I CA 1.419 62.743 61.300 0.039 0.000 1.357 30 I CB -0.881 37.170 38.000 0.085 0.000 1.051 30 I HN 0.253 nan 8.210 nan 0.000 0.409 31 E N 0.922 121.092 120.200 -0.049 0.000 2.038 31 E HA -0.193 4.158 4.350 0.000 0.000 0.195 31 E C -0.194 176.365 176.600 -0.068 0.000 1.000 31 E CA 1.759 58.112 56.400 -0.077 0.000 0.803 31 E CB -1.367 28.305 29.700 -0.047 0.000 0.750 31 E HN 0.271 nan 8.360 nan 0.000 0.448 32 P HA -0.130 nan 4.420 nan 0.000 0.216 32 P C 1.705 178.952 177.300 -0.089 0.000 1.150 32 P CA 1.115 64.175 63.100 -0.066 0.000 0.837 32 P CB -0.104 31.559 31.700 -0.062 0.000 0.786 33 L N -1.602 119.576 121.223 -0.076 0.000 1.988 33 L HA -0.162 4.178 4.340 0.000 0.000 0.207 33 L C 2.382 179.224 176.870 -0.046 0.000 1.071 33 L CA 1.091 55.879 54.840 -0.086 0.000 0.744 33 L CB -1.215 40.871 42.059 0.045 0.000 0.893 33 L HN -0.014 nan 8.230 nan 0.000 0.433 34 L N 0.388 121.591 121.223 -0.033 0.000 2.043 34 L HA -0.223 4.117 4.340 0.000 0.000 0.212 34 L C 2.617 179.459 176.870 -0.046 0.000 1.075 34 L CA 2.119 56.928 54.840 -0.050 0.000 0.752 34 L CB -0.872 41.071 42.059 -0.192 0.000 0.891 34 L HN 0.202 nan 8.230 nan 0.000 0.432 35 A N -0.553 122.229 122.820 -0.063 0.000 1.865 35 A HA -0.141 4.179 4.320 0.000 0.000 0.217 35 A C 2.382 179.936 177.584 -0.049 0.000 1.191 35 A CA 1.928 53.934 52.037 -0.051 0.000 0.623 35 A CB -1.680 17.288 19.000 -0.053 0.000 0.826 35 A HN 0.542 nan 8.150 nan 0.000 0.444 36 G N -1.557 107.197 108.800 -0.077 0.000 2.418 36 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 36 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 36 G C 1.743 176.604 174.900 -0.066 0.000 1.158 36 G CA 2.006 47.050 45.100 -0.094 0.000 0.771 36 G HN 0.611 nan 8.290 nan 0.000 0.545 37 T N -0.318 114.210 114.554 -0.042 0.000 2.777 37 T HA -0.083 4.267 4.350 0.000 0.000 0.266 37 T C 2.246 176.966 174.700 0.033 0.000 1.040 37 T CA 2.010 64.126 62.100 0.027 0.000 1.141 37 T CB -0.271 68.681 68.868 0.139 0.000 0.868 37 T HN 0.356 nan 8.240 nan 0.000 0.444 38 K N 0.216 120.629 120.400 0.021 0.000 2.057 38 K HA -0.001 4.319 4.320 0.000 0.000 0.207 38 K C 2.525 179.135 176.600 0.017 0.000 1.049 38 K CA 1.150 57.451 56.287 0.023 0.000 0.931 38 K CB -0.594 31.914 32.500 0.014 0.000 0.714 38 K HN 0.421 nan 8.250 nan 0.000 0.440 39 A N 1.966 124.787 122.820 0.002 0.000 1.849 39 A HA -0.227 4.093 4.320 0.000 0.000 0.217 39 A C 1.978 179.567 177.584 0.009 0.000 1.202 39 A CA 1.893 53.930 52.037 0.000 0.000 0.629 39 A CB -0.596 18.396 19.000 -0.013 0.000 0.834 39 A HN 0.197 nan 8.150 nan 0.000 0.447 40 K N -0.388 120.017 120.400 0.007 0.000 2.211 40 K HA -0.081 4.239 4.320 0.000 0.000 0.204 40 K C 1.915 178.534 176.600 0.031 0.000 1.047 40 K CA 0.976 57.274 56.287 0.018 0.000 0.935 40 K CB -0.621 31.889 32.500 0.017 0.000 0.728 40 K HN 0.594 nan 8.250 nan 0.000 0.452 41 L N 0.316 121.561 121.223 0.036 0.000 1.976 41 L HA -0.207 4.133 4.340 0.000 0.000 0.209 41 L C 2.418 179.311 176.870 0.039 0.000 1.071 41 L CA 1.175 56.041 54.840 0.044 0.000 0.746 41 L CB -0.532 41.556 42.059 0.049 0.000 0.890 41 L HN 0.117 nan 8.230 nan 0.000 0.432 42 L N -0.321 120.921 121.223 0.032 0.000 2.012 42 L HA -0.228 4.112 4.340 0.000 0.000 0.210 42 L C 2.832 179.717 176.870 0.025 0.000 1.073 42 L CA 1.273 56.130 54.840 0.029 0.000 0.748 42 L CB -0.897 41.176 42.059 0.023 0.000 0.891 42 L HN 0.267 nan 8.230 nan 0.000 0.431 43 A N -1.183 121.651 122.820 0.023 0.000 2.084 43 A HA -0.242 4.078 4.320 0.000 0.000 0.221 43 A C 2.134 179.733 177.584 0.025 0.000 1.161 43 A CA 1.927 53.976 52.037 0.020 0.000 0.653 43 A CB -1.017 17.994 19.000 0.017 0.000 0.802 43 A HN 0.613 nan 8.150 nan 0.000 0.457 44 C N -1.762 117.558 119.300 0.033 0.000 2.791 44 C HA 0.496 4.957 4.460 0.000 0.000 0.270 44 C C 1.935 176.948 174.990 0.038 0.000 1.257 44 C CA 0.223 59.266 59.018 0.040 0.000 1.699 44 C CB -0.910 26.863 27.740 0.054 0.000 1.904 44 C HN 1.072 nan 8.230 nan 0.000 0.603 45 G N 0.400 109.219 108.800 0.032 0.000 2.176 45 G HA2 -0.211 3.749 3.960 0.000 0.000 0.232 45 G HA3 -0.211 3.749 3.960 0.000 0.000 0.232 45 G C 0.095 175.015 174.900 0.034 0.000 0.986 45 G CA 0.167 45.285 45.100 0.030 0.000 0.643 45 G HN 0.345 nan 8.290 nan 0.000 0.522 46 V N 1.758 121.697 119.914 0.040 0.000 2.529 46 V HA 0.211 4.332 4.120 0.000 0.000 0.292 46 V C 1.122 177.242 176.094 0.043 0.000 1.028 46 V CA 0.196 62.524 62.300 0.047 0.000 1.074 46 V CB 1.023 32.879 31.823 0.056 0.000 0.958 46 V HN 0.341 nan 8.190 nan 0.000 0.481 47 K N 3.435 123.861 120.400 0.043 0.000 2.412 47 K HA 0.042 4.362 4.320 0.000 0.000 0.281 47 K C 1.187 177.814 176.600 0.045 0.000 1.027 47 K CA -0.070 56.240 56.287 0.038 0.000 0.989 47 K CB 0.807 33.327 32.500 0.034 0.000 0.935 47 K HN 0.746 nan 8.250 nan 0.000 0.475 48 E N 2.429 122.652 120.200 0.038 0.000 2.136 48 E HA -0.275 4.075 4.350 0.000 0.000 0.202 48 E C 1.455 178.085 176.600 0.049 0.000 1.019 48 E CA 2.459 58.884 56.400 0.041 0.000 0.819 48 E CB -0.063 29.657 29.700 0.032 0.000 0.739 48 E HN 0.606 nan 8.360 nan 0.000 0.458 49 S N -0.872 114.855 115.700 0.045 0.000 2.515 49 S HA -0.003 4.468 4.470 0.000 0.000 0.231 49 S C 1.185 175.824 174.600 0.065 0.000 0.987 49 S CA 0.606 58.835 58.200 0.049 0.000 0.936 49 S CB -0.166 63.054 63.200 0.035 0.000 0.766 49 S HN 0.228 nan 8.310 nan 0.000 0.528 50 N N 1.108 119.852 118.700 0.072 0.000 2.268 50 N HA 0.347 5.088 4.740 0.000 0.000 0.204 50 N C -0.578 175.024 175.510 0.152 0.000 1.124 50 N CA 0.131 53.241 53.050 0.099 0.000 0.838 50 N CB 0.277 38.812 38.487 0.080 0.000 0.994 50 N HN 0.518 nan 8.380 nan 0.000 0.489 51 I N 1.352 122.000 120.570 0.129 0.000 2.359 51 I HA 0.219 4.389 4.170 0.000 0.000 0.284 51 I C -0.355 175.841 176.117 0.132 0.000 1.018 51 I CA -0.634 60.742 61.300 0.126 0.000 1.173 51 I CB 1.534 39.584 38.000 0.082 0.000 1.326 51 I HN -0.358 nan 8.210 nan 0.000 0.462 52 V N 7.426 127.442 119.914 0.169 0.000 2.509 52 V HA 0.397 4.517 4.120 0.000 0.000 0.284 52 V C 0.032 176.155 176.094 0.047 0.000 1.047 52 V CA -0.485 61.902 62.300 0.145 0.000 0.952 52 V CB 2.038 34.029 31.823 0.280 0.000 0.988 52 V HN 0.393 nan 8.190 nan 0.000 0.469 53 V N 5.400 125.353 119.914 0.065 0.000 2.488 53 V HA 0.436 4.556 4.120 0.000 0.000 0.293 53 V C -0.417 175.724 176.094 0.078 0.000 1.027 53 V CA -0.589 61.755 62.300 0.074 0.000 0.862 53 V CB 1.447 33.334 31.823 0.105 0.000 1.008 53 V HN 0.972 nan 8.190 nan 0.000 0.428 54 Q N 2.177 121.997 119.800 0.035 0.000 2.416 54 Q HA 0.837 5.177 4.340 0.000 0.000 0.279 54 Q C -0.404 175.508 176.000 -0.147 0.000 1.101 54 Q CA -0.790 55.004 55.803 -0.014 0.000 0.830 54 Q CB 2.772 31.502 28.738 -0.014 0.000 1.402 54 Q HN 0.797 nan 8.270 nan 0.000 0.445 55 S N -0.695 114.872 115.700 -0.222 0.000 2.677 55 S HA 0.886 5.356 4.470 0.000 0.000 0.304 55 S C -0.461 174.021 174.600 -0.197 0.000 1.108 55 S CA -0.656 57.278 58.200 -0.444 0.000 0.944 55 S CB 1.605 64.453 63.200 -0.587 0.000 1.127 55 S HN 0.607 nan 8.310 nan 0.000 0.511 56 V N -3.125 116.693 119.914 -0.160 0.000 3.188 56 V HA 0.650 4.770 4.120 0.000 0.000 0.305 56 V C -2.360 173.757 176.094 0.039 0.000 1.232 56 V CA -2.092 60.190 62.300 -0.030 0.000 1.043 56 V CB 1.210 33.031 31.823 -0.005 0.000 1.068 56 V HN 0.686 nan 8.190 nan 0.000 0.439 57 P HA 0.069 nan 4.420 nan 0.000 0.212 57 P C 0.674 178.190 177.300 0.359 0.000 1.180 57 P CA 2.057 65.277 63.100 0.200 0.000 0.906 57 P CB 0.163 31.981 31.700 0.197 0.000 0.782 58 G N -1.655 107.322 108.800 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 0.809 175.776 174.900 0.111 0.000 1.305 58 G CA -0.155 45.074 45.100 0.214 0.000 1.005 58 G HN -0.051 nan 8.290 nan 0.000 0.496 59 S N -0.749 114.968 115.700 0.029 0.000 2.399 59 S HA -0.107 4.363 4.470 0.000 0.000 0.231 59 S C 1.587 176.209 174.600 0.037 0.000 1.022 59 S CA 0.897 59.102 58.200 0.009 0.000 0.983 59 S CB -0.273 62.904 63.200 -0.038 0.000 0.803 59 S HN 0.606 nan 8.310 nan 0.000 0.480 60 W N 2.446 123.696 121.300 -0.083 0.000 2.350 60 W HA -0.174 4.486 4.660 0.000 0.000 0.289 60 W C 1.173 177.674 176.519 -0.029 0.000 1.215 60 W CA 1.516 58.825 57.345 -0.060 0.000 1.236 60 W CB -0.169 29.257 29.460 -0.057 0.000 1.130 60 W HN 0.306 nan 8.180 nan 0.000 0.541 61 E N 0.297 120.565 120.200 0.113 0.000 2.358 61 E HA -0.135 4.215 4.350 0.000 0.000 0.195 61 E C 1.934 178.500 176.600 -0.055 0.000 1.010 61 E CA 0.486 56.908 56.400 0.038 0.000 0.856 61 E CB -0.700 29.059 29.700 0.099 0.000 0.795 61 E HN 0.065 nan 8.360 nan 0.000 0.504 62 L N 1.316 122.497 121.223 -0.070 0.000 1.963 62 L HA -0.188 4.152 4.340 0.000 0.000 0.220 62 L C -0.732 176.071 176.870 -0.111 0.000 1.076 62 L CA 2.262 57.050 54.840 -0.087 0.000 0.772 62 L CB -1.642 40.362 42.059 -0.093 0.000 0.892 62 L HN 0.193 nan 8.230 nan 0.000 0.435 63 P HA -0.208 nan 4.420 nan 0.000 0.215 63 P C 2.034 179.261 177.300 -0.123 0.000 1.157 63 P CA 1.550 64.559 63.100 -0.152 0.000 0.868 63 P CB -0.101 31.471 31.700 -0.214 0.000 0.788 64 I N 0.483 120.967 120.570 -0.143 0.000 2.226 64 I HA -0.183 3.987 4.170 0.000 0.000 0.245 64 I C 2.352 178.447 176.117 -0.037 0.000 1.100 64 I CA 1.460 62.711 61.300 -0.081 0.000 1.374 64 I CB -1.219 36.740 38.000 -0.067 0.000 1.057 64 I HN -0.118 nan 8.210 nan 0.000 0.413 65 A N -0.367 122.430 122.820 -0.039 0.000 1.902 65 A HA -0.143 4.177 4.320 0.000 0.000 0.217 65 A C 2.372 179.947 177.584 -0.015 0.000 1.181 65 A CA 2.130 54.155 52.037 -0.020 0.000 0.623 65 A CB -1.264 17.719 19.000 -0.029 0.000 0.818 65 A HN 0.327 nan 8.150 nan 0.000 0.443 66 V N 0.098 119.991 119.914 -0.034 0.000 2.343 66 V HA -0.295 3.825 4.120 0.000 0.000 0.247 66 V C 2.711 178.823 176.094 0.029 0.000 1.051 66 V CA 2.213 64.497 62.300 -0.027 0.000 1.036 66 V CB -0.780 31.008 31.823 -0.058 0.000 0.654 66 V HN 0.749 nan 8.190 nan 0.000 0.451 67 Q N -0.192 119.620 119.800 0.020 0.000 2.050 67 Q HA -0.231 4.110 4.340 0.000 0.000 0.202 67 Q C 2.508 178.577 176.000 0.115 0.000 0.980 67 Q CA 1.504 57.344 55.803 0.062 0.000 0.840 67 Q CB 0.001 28.751 28.738 0.020 0.000 0.898 67 Q HN 0.449 nan 8.270 nan 0.000 0.424 68 R N 0.387 120.931 120.500 0.074 0.000 2.090 68 R HA -0.030 4.310 4.340 0.000 0.000 0.228 68 R C 2.338 178.699 176.300 0.101 0.000 1.110 68 R CA 0.465 56.610 56.100 0.074 0.000 0.973 68 R CB -0.909 29.418 30.300 0.045 0.000 0.869 68 R HN 0.389 nan 8.270 nan 0.000 0.440 69 L N 0.029 121.317 121.223 0.109 0.000 1.989 69 L HA -0.258 4.082 4.340 0.000 0.000 0.211 69 L C 2.396 179.437 176.870 0.285 0.000 1.071 69 L CA 1.790 56.722 54.840 0.153 0.000 0.749 69 L CB -0.501 41.595 42.059 0.062 0.000 0.890 69 L HN 0.109 nan 8.230 nan 0.000 0.431 70 Y N 0.151 120.556 120.300 0.174 0.000 2.128 70 Y HA -0.337 4.213 4.550 0.000 0.000 0.284 70 Y C 3.024 179.021 175.900 0.162 0.000 1.154 70 Y CA 1.900 60.155 58.100 0.258 0.000 1.149 70 Y CB -0.645 37.908 38.460 0.154 0.000 0.976 70 Y HN 0.267 nan 8.280 nan 0.000 0.505 71 S N -0.057 115.696 115.700 0.088 0.000 2.372 71 S HA -0.321 4.149 4.470 0.000 0.000 0.227 71 S C 2.264 176.808 174.600 -0.093 0.000 1.044 71 S CA 1.847 60.031 58.200 -0.026 0.000 1.050 71 S CB -0.976 62.257 63.200 0.055 0.000 0.901 71 S HN 0.681 nan 8.310 nan 0.000 0.447 72 A N 1.285 124.094 122.820 -0.018 0.000 1.858 72 A HA -0.074 4.246 4.320 0.000 0.000 0.216 72 A C 2.477 180.004 177.584 -0.095 0.000 1.190 72 A CA 2.473 54.495 52.037 -0.024 0.000 0.617 72 A CB -1.500 17.523 19.000 0.037 0.000 0.827 72 A HN 0.955 nan 8.150 nan 0.000 0.443 73 S N -0.260 115.370 115.700 -0.116 0.000 2.420 73 S HA -0.305 4.166 4.470 0.000 0.000 0.237 73 S C 1.861 176.268 174.600 -0.322 0.000 1.023 73 S CA 1.733 59.751 58.200 -0.303 0.000 0.991 73 S CB -0.623 62.230 63.200 -0.577 0.000 0.792 73 S HN 0.702 nan 8.310 nan 0.000 0.488 74 Q N 0.764 120.357 119.800 -0.345 0.000 2.083 74 Q HA 0.147 4.487 4.340 0.000 0.000 0.198 74 Q C 2.309 178.210 176.000 -0.164 0.000 0.969 74 Q CA 1.277 56.907 55.803 -0.287 0.000 0.838 74 Q CB -0.414 28.135 28.738 -0.316 0.000 0.900 74 Q HN 0.567 nan 8.270 nan 0.000 0.436 75 L N 1.017 122.163 121.223 -0.129 0.000 2.261 75 L HA -0.187 4.153 4.340 0.000 0.000 0.216 75 L C 1.252 178.074 176.870 -0.079 0.000 1.114 75 L CA 0.803 55.593 54.840 -0.082 0.000 0.777 75 L CB -0.437 41.587 42.059 -0.059 0.000 0.910 75 L HN 0.283 nan 8.230 nan 0.000 0.440 108 T N 0.252 114.750 114.554 -0.094 0.000 0.541 108 T HA 0.295 4.645 4.350 0.000 0.000 0.774 108 T C 0.980 175.583 174.700 -0.161 0.000 0.992 108 T CA 0.690 62.713 62.100 -0.128 0.000 4.077 108 T CB -1.693 67.126 68.868 -0.082 0.000 2.303 108 T HN 3.147 nan 8.240 nan 0.000 0.398 109 G N 2.395 111.083 108.800 -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 -2.181 172.549 174.900 -0.284 0.000 1.087 109 G CA -0.373 44.621 45.100 -0.176 0.000 0.779 109 G HN 1.160 nan 8.290 nan 0.000 0.599 110 P HA 0.267 nan 4.420 nan 0.000 0.264 110 P C 0.358 177.603 177.300 -0.091 0.000 1.183 110 P CA 0.161 63.105 63.100 -0.259 0.000 0.763 110 P CB 0.270 31.876 31.700 -0.157 0.000 0.807 111 F N 1.612 121.654 119.950 0.152 0.000 2.595 111 F HA -0.039 4.489 4.527 0.000 0.000 0.359 111 F C 1.893 177.811 175.800 0.196 0.000 1.147 111 F CA 0.839 58.945 58.000 0.177 0.000 1.341 111 F CB -0.188 38.932 39.000 0.200 0.000 1.104 111 F HN 0.341 nan 8.300 nan 0.000 0.603 112 D N 0.917 121.506 120.400 0.314 0.000 2.346 112 D HA 0.275 4.915 4.640 0.000 0.000 0.206 112 D C 0.333 176.722 176.300 0.150 0.000 1.001 112 D CA 0.659 54.775 54.000 0.193 0.000 0.871 112 D CB 0.464 41.340 40.800 0.127 0.000 0.943 112 D HN 0.442 nan 8.370 nan 0.000 0.518 113 A N 0.296 123.213 122.820 0.162 0.000 2.605 113 A HA 0.624 4.944 4.320 0.000 0.000 0.294 113 A C -1.682 175.923 177.584 0.034 0.000 1.062 113 A CA -0.605 51.477 52.037 0.076 0.000 0.682 113 A CB 1.025 20.058 19.000 0.054 0.000 1.278 113 A HN 0.037 nan 8.150 nan 0.000 0.410 114 L N 0.937 122.144 121.223 -0.027 0.000 2.354 114 L HA 0.743 5.083 4.340 0.000 0.000 0.264 114 L C -0.909 175.917 176.870 -0.074 0.000 1.008 114 L CA -0.565 54.220 54.840 -0.093 0.000 0.819 114 L CB 2.225 44.219 42.059 -0.109 0.000 1.339 114 L HN 0.636 nan 8.230 nan 0.000 0.420 115 I N 1.446 121.963 120.570 -0.087 0.000 2.499 115 I HA 0.609 4.779 4.170 0.000 0.000 0.288 115 I C -0.487 175.570 176.117 -0.100 0.000 1.048 115 I CA -0.600 60.655 61.300 -0.075 0.000 1.062 115 I CB 2.124 40.118 38.000 -0.011 0.000 1.238 115 I HN 0.605 nan 8.210 nan 0.000 0.426 116 A N 7.822 130.546 122.820 -0.160 0.000 2.287 116 A HA 0.823 5.143 4.320 0.000 0.000 0.317 116 A C -0.668 176.760 177.584 -0.260 0.000 1.220 116 A CA -0.379 51.558 52.037 -0.167 0.000 0.835 116 A CB 0.485 19.388 19.000 -0.161 0.000 1.180 116 A HN 0.682 nan 8.150 nan 0.000 0.500 117 I N 2.602 123.096 120.570 -0.128 0.000 2.389 117 I HA 0.627 4.798 4.170 0.000 0.000 0.288 117 I C 0.598 176.693 176.117 -0.037 0.000 0.999 117 I CA -0.223 61.014 61.300 -0.105 0.000 1.129 117 I CB 2.185 40.245 38.000 0.101 0.000 1.288 117 I HN 0.743 nan 8.210 nan 0.000 0.444 118 G N 4.543 113.280 108.800 -0.105 0.000 2.690 118 G HA2 0.668 4.628 3.960 0.000 0.000 0.291 118 G HA3 0.668 4.628 3.960 0.000 0.000 0.291 118 G C -1.771 173.125 174.900 -0.007 0.000 1.403 118 G CA -0.424 44.658 45.100 -0.030 0.000 0.864 118 G HN 0.257 nan 8.290 nan 0.000 0.480 119 V N 2.023 121.975 119.914 0.064 0.000 2.445 119 V HA 0.357 4.477 4.120 0.000 0.000 0.283 119 V C -0.799 175.365 176.094 0.118 0.000 1.014 119 V CA -0.760 61.596 62.300 0.093 0.000 0.852 119 V CB 1.214 33.112 31.823 0.126 0.000 1.021 119 V HN 0.560 nan 8.190 nan 0.000 0.435 120 L N 5.902 127.204 121.223 0.132 0.000 2.307 120 L HA 0.635 4.976 4.340 0.000 0.000 0.282 120 L C -0.186 176.879 176.870 0.325 0.000 1.051 120 L CA -0.106 54.873 54.840 0.231 0.000 0.804 120 L CB 1.505 43.703 42.059 0.231 0.000 1.197 120 L HN 0.478 nan 8.230 nan 0.000 0.431 121 I N 3.360 124.061 120.570 0.218 0.000 2.533 121 I HA 0.263 4.433 4.170 0.000 0.000 0.290 121 I C 0.292 176.240 176.117 -0.283 0.000 1.056 121 I CA -1.100 60.168 61.300 -0.053 0.000 1.057 121 I CB 2.226 40.235 38.000 0.014 0.000 1.240 121 I HN 0.399 nan 8.210 nan 0.000 0.423 122 K N 3.640 123.522 120.400 -0.863 0.000 2.511 122 K HA 0.100 4.420 4.320 0.000 0.000 0.280 122 K C 0.251 176.722 176.600 -0.214 0.000 1.008 122 K CA 0.335 56.166 56.287 -0.761 0.000 1.050 122 K CB 0.770 32.855 32.500 -0.691 0.000 0.889 122 K HN 0.906 nan 8.250 nan 0.000 0.484 123 G N 2.858 111.635 108.800 -0.039 0.000 2.849 123 G HA2 0.132 4.093 3.960 0.000 0.000 0.174 123 G HA3 0.132 4.093 3.960 0.000 0.000 0.174 123 G C 0.292 175.205 174.900 0.021 0.000 1.370 123 G CA -0.204 44.914 45.100 0.029 0.000 1.040 123 G HN 0.656 nan 8.290 nan 0.000 0.582 124 E N -0.776 119.449 120.200 0.041 0.000 2.340 124 E HA 0.106 4.456 4.350 0.000 0.000 0.194 124 E C 1.302 177.934 176.600 0.053 0.000 0.996 124 E CA 0.705 57.125 56.400 0.034 0.000 0.869 124 E CB 0.355 30.072 29.700 0.028 0.000 0.835 124 E HN 0.456 nan 8.360 nan 0.000 0.493 125 T N -2.082 112.521 114.554 0.082 0.000 2.876 125 T HA 0.256 4.606 4.350 0.000 0.000 0.277 125 T C 0.867 175.662 174.700 0.160 0.000 0.997 125 T CA -0.800 61.366 62.100 0.109 0.000 0.966 125 T CB 1.069 70.002 68.868 0.109 0.000 1.312 125 T HN -0.233 nan 8.240 nan 0.000 0.598 126 M N 0.313 120.025 119.600 0.188 0.000 2.628 126 M HA 0.120 4.600 4.480 0.000 0.000 0.232 126 M C 1.578 178.034 176.300 0.260 0.000 1.128 126 M CA 0.536 55.953 55.300 0.194 0.000 1.040 126 M CB -2.053 30.689 32.600 0.235 0.000 1.608 126 M HN 0.890 nan 8.290 nan 0.000 0.507 127 H N 0.769 119.940 119.070 0.170 0.000 2.319 127 H HA -0.246 4.311 4.556 0.000 0.000 0.297 127 H C 1.746 177.143 175.328 0.114 0.000 1.097 127 H CA 2.502 58.630 56.048 0.135 0.000 1.285 127 H CB -0.249 29.552 29.762 0.066 0.000 1.368 127 H HN 0.309 nan 8.280 nan 0.000 0.495 128 F N 2.133 122.103 119.950 0.033 0.000 2.043 128 F HA -0.270 4.257 4.527 0.000 0.000 0.297 128 F C 2.413 178.153 175.800 -0.099 0.000 1.121 128 F CA 2.240 60.207 58.000 -0.054 0.000 1.199 128 F CB -0.438 38.556 39.000 -0.010 0.000 0.968 128 F HN 0.422 nan 8.300 nan 0.000 0.478 129 E N -0.771 119.268 120.200 -0.268 0.000 2.110 129 E HA -0.266 4.085 4.350 0.000 0.000 0.193 129 E C 2.179 178.512 176.600 -0.446 0.000 0.988 129 E CA 1.619 57.730 56.400 -0.481 0.000 0.804 129 E CB -1.390 28.104 29.700 -0.345 0.000 0.745 129 E HN 0.537 nan 8.360 nan 0.000 0.458 130 Y N 0.928 121.146 120.300 -0.137 0.000 2.373 130 Y HA 0.035 4.585 4.550 0.000 0.000 0.293 130 Y C 2.322 178.173 175.900 -0.083 0.000 1.129 130 Y CA 0.461 58.505 58.100 -0.094 0.000 1.226 130 Y CB -0.166 38.252 38.460 -0.070 0.000 1.000 130 Y HN -0.017 nan 8.280 nan 0.000 0.549 131 I N -1.253 119.271 120.570 -0.076 0.000 2.400 131 I HA -0.179 3.991 4.170 0.000 0.000 0.248 131 I C 2.486 178.566 176.117 -0.061 0.000 1.109 131 I CA 0.847 62.135 61.300 -0.021 0.000 1.425 131 I CB -0.436 37.428 38.000 -0.227 0.000 1.094 131 I HN 0.126 nan 8.210 nan 0.000 0.425 132 A N 0.577 123.242 122.820 -0.259 0.000 1.883 132 A HA -0.316 4.005 4.320 0.000 0.000 0.217 132 A C 1.969 179.486 177.584 -0.110 0.000 1.186 132 A CA 2.474 54.353 52.037 -0.263 0.000 0.624 132 A CB -0.781 17.876 19.000 -0.571 0.000 0.822 132 A HN 0.432 nan 8.150 nan 0.000 0.444 133 D N -0.855 119.489 120.400 -0.093 0.000 2.117 133 D HA -0.080 4.560 4.640 0.000 0.000 0.197 133 D C 2.116 178.501 176.300 0.142 0.000 0.987 133 D CA 1.631 55.652 54.000 0.034 0.000 0.829 133 D CB 0.029 40.842 40.800 0.021 0.000 0.961 133 D HN 0.353 nan 8.370 nan 0.000 0.460 134 S N -1.070 114.688 115.700 0.096 0.000 2.377 134 S HA -0.059 4.411 4.470 0.000 0.000 0.223 134 S C 2.139 176.696 174.600 -0.072 0.000 1.030 134 S CA 0.500 58.732 58.200 0.053 0.000 0.970 134 S CB -0.058 63.228 63.200 0.144 0.000 0.830 134 S HN 0.141 nan 8.310 nan 0.000 0.473 135 V N 1.784 121.652 119.914 -0.076 0.000 2.407 135 V HA -0.140 3.980 4.120 0.000 0.000 0.248 135 V C 2.387 178.462 176.094 -0.031 0.000 1.055 135 V CA 1.697 63.927 62.300 -0.117 0.000 1.049 135 V CB -0.839 30.944 31.823 -0.068 0.000 0.662 135 V HN 0.405 nan 8.190 nan 0.000 0.455 136 S N -0.784 114.920 115.700 0.006 0.000 2.348 136 S HA -0.236 4.234 4.470 0.000 0.000 0.221 136 S C 1.893 176.364 174.600 -0.215 0.000 1.033 136 S CA 1.889 60.037 58.200 -0.086 0.000 1.010 136 S CB -0.409 62.668 63.200 -0.204 0.000 0.891 136 S HN 0.717 nan 8.310 nan 0.000 0.442 137 H N 0.696 119.689 119.070 -0.129 0.000 2.387 137 H HA 0.053 4.610 4.556 0.000 0.000 0.299 137 H C 2.377 177.628 175.328 -0.129 0.000 1.090 137 H CA 1.210 57.182 56.048 -0.127 0.000 1.332 137 H CB -0.728 28.973 29.762 -0.101 0.000 1.386 137 H HN 0.418 nan 8.280 nan 0.000 0.516 138 G N 0.453 109.228 108.800 -0.041 0.000 2.446 138 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 138 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 138 G C 1.615 176.453 174.900 -0.103 0.000 1.168 138 G CA 0.996 46.027 45.100 -0.115 0.000 0.771 138 G HN 0.294 nan 8.290 nan 0.000 0.551 139 L N -0.566 120.603 121.223 -0.090 0.000 2.056 139 L HA -0.032 4.309 4.340 0.000 0.000 0.207 139 L C 2.814 179.629 176.870 -0.092 0.000 1.078 139 L CA 1.318 56.116 54.840 -0.069 0.000 0.749 139 L CB -0.373 41.692 42.059 0.011 0.000 0.901 139 L HN 0.271 nan 8.230 nan 0.000 0.433 140 M N 0.193 119.712 119.600 -0.134 0.000 2.149 140 M HA -0.222 4.258 4.480 0.000 0.000 0.261 140 M C 2.301 178.538 176.300 -0.105 0.000 1.064 140 M CA 1.733 56.942 55.300 -0.152 0.000 1.102 140 M CB -0.491 31.978 32.600 -0.218 0.000 1.369 140 M HN 0.057 nan 8.290 nan 0.000 0.408 141 R N -0.750 119.701 120.500 -0.082 0.000 2.057 141 R HA -0.084 4.256 4.340 0.000 0.000 0.229 141 R C 1.837 178.095 176.300 -0.070 0.000 1.136 141 R CA 1.924 57.986 56.100 -0.064 0.000 0.952 141 R CB -0.625 29.645 30.300 -0.049 0.000 0.848 141 R HN 0.316 nan 8.270 nan 0.000 0.430 142 V N 1.715 121.584 119.914 -0.075 0.000 2.380 142 V HA -0.314 3.806 4.120 0.000 0.000 0.251 142 V C 2.566 178.601 176.094 -0.098 0.000 1.063 142 V CA 2.314 64.568 62.300 -0.076 0.000 1.055 142 V CB -0.732 31.046 31.823 -0.075 0.000 0.657 142 V HN 0.519 nan 8.190 nan 0.000 0.455 143 Q N -0.282 119.459 119.800 -0.100 0.000 1.993 143 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 143 Q C 2.260 178.197 176.000 -0.105 0.000 0.984 143 Q CA 2.045 57.783 55.803 -0.108 0.000 0.837 143 Q CB -0.169 28.512 28.738 -0.095 0.000 0.902 143 Q HN 0.618 nan 8.270 nan 0.000 0.423 144 L N 0.459 121.627 121.223 -0.092 0.000 2.141 144 L HA -0.177 4.163 4.340 0.000 0.000 0.209 144 L C 2.020 178.846 176.870 -0.072 0.000 1.094 144 L CA 0.900 55.688 54.840 -0.085 0.000 0.763 144 L CB -0.437 41.574 42.059 -0.079 0.000 0.908 144 L HN 0.262 nan 8.230 nan 0.000 0.437 145 D N -0.521 119.840 120.400 -0.065 0.000 2.078 145 D HA -0.186 4.454 4.640 0.000 0.000 0.193 145 D C 2.209 178.483 176.300 -0.043 0.000 0.990 145 D CA 1.695 55.668 54.000 -0.044 0.000 0.827 145 D CB -0.147 40.632 40.800 -0.035 0.000 0.975 145 D HN 0.030 nan 8.370 nan 0.000 0.451 146 T N -1.596 112.911 114.554 -0.079 0.000 2.995 146 T HA 0.116 4.467 4.350 0.000 0.000 0.269 146 T C 1.322 175.939 174.700 -0.138 0.000 1.091 146 T CA 1.466 63.490 62.100 -0.127 0.000 1.128 146 T CB -0.342 68.344 68.868 -0.304 0.000 0.891 146 T HN 0.348 nan 8.240 nan 0.000 0.492 147 G N 0.412 109.144 108.800 -0.113 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 0.104 174.954 174.900 -0.083 0.000 0.983 147 G CA 0.346 45.398 45.100 -0.080 0.000 0.676 147 G HN 0.642 nan 8.290 nan 0.000 0.528 148 V N 0.748 120.561 119.914 -0.168 0.000 2.495 148 V HA 0.500 4.621 4.120 0.000 0.000 0.298 148 V C -1.961 174.071 176.094 -0.103 0.000 1.031 148 V CA -1.997 60.208 62.300 -0.158 0.000 0.871 148 V CB 2.133 33.723 31.823 -0.389 0.000 0.988 148 V HN 0.046 nan 8.190 nan 0.000 0.432 149 P HA 0.123 nan 4.420 nan 0.000 0.264 149 P C -0.799 176.478 177.300 -0.037 0.000 1.193 149 P CA 0.188 63.285 63.100 -0.006 0.000 0.763 149 P CB 0.528 32.259 31.700 0.052 0.000 0.810 150 V N 5.900 125.786 119.914 -0.046 0.000 2.349 150 V HA 0.194 4.314 4.120 0.000 0.000 0.284 150 V C 0.252 176.324 176.094 -0.037 0.000 1.014 150 V CA -0.773 61.494 62.300 -0.056 0.000 0.826 150 V CB 1.068 32.849 31.823 -0.069 0.000 1.009 150 V HN 0.405 nan 8.190 nan 0.000 0.431 151 I N 4.505 125.049 120.570 -0.044 0.000 2.598 151 I HA 0.067 4.238 4.170 0.000 0.000 0.284 151 I C 0.241 176.274 176.117 -0.140 0.000 1.140 151 I CA 0.092 61.357 61.300 -0.059 0.000 1.420 151 I CB -0.012 37.964 38.000 -0.040 0.000 1.387 151 I HN 0.544 nan 8.210 nan 0.000 0.553 152 F N 6.143 125.907 119.950 -0.311 0.000 2.619 152 F HA 0.395 4.922 4.527 0.000 0.000 0.350 152 F C 1.134 176.481 175.800 -0.756 0.000 1.259 152 F CA -0.737 57.030 58.000 -0.390 0.000 1.204 152 F CB 0.008 38.855 39.000 -0.255 0.000 1.556 152 F HN 0.503 nan 8.300 nan 0.000 0.650 153 G N 4.778 112.830 108.800 -1.246 0.000 3.782 153 G HA2 0.393 4.353 3.960 0.000 0.000 0.288 153 G HA3 0.393 4.353 3.960 0.000 0.000 0.288 153 G C -0.783 173.278 174.900 -1.397 0.000 1.300 153 G CA -0.172 43.603 45.100 -2.207 0.000 1.261 153 G HN 0.332 nan 8.290 nan 0.000 0.591 154 V N 1.542 120.648 119.914 -1.346 0.000 2.398 154 V HA 0.393 4.513 4.120 0.000 0.000 0.286 154 V C 0.072 175.859 176.094 -0.510 0.000 1.026 154 V CA -0.738 61.044 62.300 -0.864 0.000 0.868 154 V CB 1.722 32.965 31.823 -0.967 0.000 0.982 154 V HN 0.217 nan 8.190 nan 0.000 0.443 155 L N 4.839 125.971 121.223 -0.151 0.000 2.289 155 L HA 0.538 4.878 4.340 0.000 0.000 0.285 155 L C 0.400 177.317 176.870 0.080 0.000 1.049 155 L CA -0.256 54.594 54.840 0.016 0.000 0.804 155 L CB 1.776 43.881 42.059 0.076 0.000 1.195 155 L HN 0.780 nan 8.230 nan 0.000 0.428 156 T N 0.295 114.940 114.554 0.152 0.000 3.253 156 T HA 0.519 4.869 4.350 0.000 0.000 0.391 156 T C -0.228 174.666 174.700 0.323 0.000 1.527 156 T CA -0.546 61.739 62.100 0.309 0.000 1.268 156 T CB 0.626 69.629 68.868 0.226 0.000 1.126 156 T HN 0.161 nan 8.240 nan 0.000 0.620 157 V N 3.356 123.399 119.914 0.215 0.000 2.966 157 V HA 0.471 4.592 4.120 0.000 0.000 0.317 157 V C 0.959 176.961 176.094 -0.152 0.000 1.070 157 V CA -0.856 61.471 62.300 0.046 0.000 1.008 157 V CB 1.850 33.689 31.823 0.025 0.000 1.070 157 V HN 0.816 nan 8.190 nan 0.000 0.457 158 L N 1.153 122.295 121.223 -0.136 0.000 2.575 158 L HA 0.263 4.603 4.340 0.000 0.000 0.228 158 L C 0.657 177.442 176.870 -0.141 0.000 1.075 158 L CA 0.428 55.143 54.840 -0.209 0.000 0.867 158 L CB 0.470 42.452 42.059 -0.128 0.000 1.097 158 L HN 0.846 nan 8.230 nan 0.000 0.485 159 T N -5.824 108.682 114.554 -0.081 0.000 2.900 159 T HA 0.288 4.639 4.350 0.000 0.000 0.303 159 T C 0.001 174.684 174.700 -0.027 0.000 1.142 159 T CA -0.654 61.416 62.100 -0.050 0.000 1.007 159 T CB 2.213 71.060 68.868 -0.034 0.000 1.156 159 T HN -0.129 nan 8.240 nan 0.000 0.490 160 D N 0.868 121.260 120.400 -0.013 0.000 2.133 160 D HA -0.155 4.485 4.640 0.000 0.000 0.192 160 D C 1.533 177.831 176.300 -0.003 0.000 1.001 160 D CA 1.775 55.776 54.000 0.001 0.000 0.844 160 D CB 0.027 40.831 40.800 0.006 0.000 0.944 160 D HN 0.653 nan 8.370 nan 0.000 0.447 161 D N 0.214 120.610 120.400 -0.007 0.000 2.149 161 D HA -0.166 4.474 4.640 0.000 0.000 0.198 161 D C 2.074 178.367 176.300 -0.012 0.000 0.990 161 D CA 0.870 54.865 54.000 -0.008 0.000 0.839 161 D CB -0.152 40.644 40.800 -0.007 0.000 0.948 161 D HN 0.445 nan 8.370 nan 0.000 0.460 162 Q N 0.573 120.365 119.800 -0.013 0.000 2.084 162 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 162 Q C 2.331 178.313 176.000 -0.029 0.000 0.978 162 Q CA 1.297 57.090 55.803 -0.017 0.000 0.844 162 Q CB -0.144 28.587 28.738 -0.012 0.000 0.898 162 Q HN 0.209 nan 8.270 nan 0.000 0.426 163 A N 1.929 124.739 122.820 -0.018 0.000 1.865 163 A HA -0.244 4.076 4.320 0.000 0.000 0.217 163 A C 2.002 179.565 177.584 -0.037 0.000 1.191 163 A CA 1.730 53.757 52.037 -0.016 0.000 0.623 163 A CB -0.431 18.577 19.000 0.014 0.000 0.826 163 A HN 0.205 nan 8.150 nan 0.000 0.444 164 K N -0.337 120.048 120.400 -0.025 0.000 2.044 164 K HA -0.159 4.161 4.320 0.000 0.000 0.210 164 K C 2.323 178.896 176.600 -0.045 0.000 1.049 164 K CA 1.335 57.603 56.287 -0.031 0.000 0.927 164 K CB -0.421 32.068 32.500 -0.018 0.000 0.713 164 K HN 0.462 nan 8.250 nan 0.000 0.443 165 A N 1.478 124.276 122.820 -0.038 0.000 1.883 165 A HA -0.192 4.128 4.320 0.000 0.000 0.217 165 A C 2.067 179.611 177.584 -0.066 0.000 1.186 165 A CA 1.641 53.659 52.037 -0.031 0.000 0.624 165 A CB -0.386 18.608 19.000 -0.011 0.000 0.822 165 A HN 0.146 nan 8.150 nan 0.000 0.444 166 R N -0.485 119.930 120.500 -0.142 0.000 2.235 166 R HA 0.148 4.488 4.340 0.000 0.000 0.213 166 R C 1.738 177.864 176.300 -0.290 0.000 1.059 166 R CA 0.993 56.886 56.100 -0.345 0.000 0.997 166 R CB -0.430 29.579 30.300 -0.485 0.000 0.884 166 R HN 0.481 nan 8.270 nan 0.000 0.462 167 A N -0.931 121.784 122.820 -0.176 0.000 2.308 167 A HA 0.402 4.722 4.320 0.000 0.000 0.217 167 A C 1.420 178.913 177.584 -0.153 0.000 1.216 167 A CA 0.448 52.384 52.037 -0.168 0.000 0.864 167 A CB -0.139 18.802 19.000 -0.098 0.000 0.902 167 A HN 0.315 nan 8.150 nan 0.000 0.499 168 G N -1.293 107.430 108.800 -0.128 0.000 2.184 168 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 168 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 168 G C 1.140 176.005 174.900 -0.058 0.000 0.975 168 G CA 0.700 45.743 45.100 -0.096 0.000 0.642 168 G HN 0.641 nan 8.290 nan 0.000 0.536 169 V N 0.837 120.718 119.914 -0.055 0.000 2.282 169 V HA -0.065 4.055 4.120 0.000 0.000 0.249 169 V C 2.077 178.157 176.094 -0.023 0.000 1.057 169 V CA 1.952 64.230 62.300 -0.036 0.000 1.032 169 V CB -0.377 31.428 31.823 -0.031 0.000 0.645 169 V HN 0.558 nan 8.190 nan 0.000 0.447 170 I N 0.167 120.725 120.570 -0.019 0.000 2.754 170 I HA -0.017 4.153 4.170 0.000 0.000 0.285 170 I C 1.721 177.836 176.117 -0.004 0.000 1.166 170 I CA 0.209 61.504 61.300 -0.009 0.000 1.417 170 I CB 0.379 38.377 38.000 -0.004 0.000 1.382 170 I HN 0.349 nan 8.210 nan 0.000 0.588 171 E N 3.869 124.069 120.200 -0.001 0.000 2.194 171 E HA -0.317 4.034 4.350 0.000 0.000 0.246 171 E C 1.603 178.207 176.600 0.007 0.000 0.974 171 E CA 2.068 58.469 56.400 0.002 0.000 0.949 171 E CB -0.422 29.280 29.700 0.003 0.000 0.896 171 E HN 0.942 nan 8.360 nan 0.000 0.550 172 G N 0.751 109.559 108.800 0.013 0.000 2.920 172 G HA2 -0.060 3.901 3.960 0.000 0.000 0.208 172 G HA3 -0.060 3.901 3.960 0.000 0.000 0.208 172 G C 0.424 175.346 174.900 0.037 0.000 1.159 172 G CA 0.465 45.578 45.100 0.021 0.000 0.784 172 G HN 0.292 nan 8.290 nan 0.000 0.535 173 S N 0.081 115.800 115.700 0.032 0.000 2.546 173 S HA 0.034 4.504 4.470 0.000 0.000 0.290 173 S C 0.172 174.814 174.600 0.070 0.000 1.290 173 S CA -0.574 57.656 58.200 0.050 0.000 1.069 173 S CB 0.434 63.647 63.200 0.021 0.000 0.846 173 S HN 0.462 nan 8.310 nan 0.000 0.495 174 H N 3.428 122.512 119.070 0.023 0.000 2.722 174 H HA 0.323 4.879 4.556 0.000 0.000 0.328 174 H C 0.124 175.482 175.328 0.050 0.000 1.067 174 H CA -0.142 55.917 56.048 0.018 0.000 1.447 174 H CB 0.438 30.203 29.762 0.006 0.000 1.469 174 H HN 0.718 nan 8.280 nan 0.000 0.544 175 N N 3.485 121.788 118.700 -0.662 0.000 2.401 175 N HA -0.024 4.717 4.740 0.000 0.000 0.255 175 N C 0.122 175.084 175.510 -0.913 0.000 1.110 175 N CA -0.003 52.697 53.050 -0.584 0.000 0.949 175 N CB 0.214 38.482 38.487 -0.364 0.000 1.110 175 N HN 0.676 nan 8.380 nan 0.000 0.490 176 H N 2.170 120.706 119.070 -0.890 0.000 2.491 176 H HA 0.042 4.598 4.556 0.000 0.000 0.290 176 H C 1.798 176.253 175.328 -1.454 0.000 1.050 176 H CA 1.210 56.693 56.048 -0.942 0.000 1.309 176 H CB -0.145 29.187 29.762 -0.717 0.000 1.392 176 H HN 0.747 nan 8.280 nan 0.000 0.554 177 G N 0.624 108.750 108.800 -1.123 0.000 2.469 177 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 177 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 177 G C 1.556 176.203 174.900 -0.421 0.000 1.150 177 G CA 0.975 45.587 45.100 -0.812 0.000 0.763 177 G HN 0.445 nan 8.290 nan 0.000 0.561 178 E N 0.477 120.472 120.200 -0.341 0.000 2.085 178 E HA -0.138 4.212 4.350 0.000 0.000 0.194 178 E C 2.185 178.733 176.600 -0.088 0.000 0.994 178 E CA 1.218 57.532 56.400 -0.144 0.000 0.801 178 E CB -0.062 29.594 29.700 -0.074 0.000 0.743 178 E HN 0.348 nan 8.360 nan 0.000 0.453 179 D N -0.161 120.143 120.400 -0.159 0.000 2.117 179 D HA -0.169 4.471 4.640 0.000 0.000 0.197 179 D C 1.726 178.106 176.300 0.133 0.000 0.987 179 D CA 0.869 54.852 54.000 -0.027 0.000 0.829 179 D CB -0.270 40.501 40.800 -0.049 0.000 0.961 179 D HN 0.323 nan 8.370 nan 0.000 0.460 180 W N 1.385 122.707 121.300 0.035 0.000 2.358 180 W HA 0.033 4.693 4.660 0.000 0.000 0.303 180 W C 2.598 179.126 176.519 0.015 0.000 1.208 180 W CA 0.816 58.176 57.345 0.026 0.000 1.274 180 W CB -1.585 27.886 29.460 0.018 0.000 1.138 180 W HN 0.013 nan 8.180 nan 0.000 0.515 181 G N 0.578 109.504 108.800 0.209 0.000 2.421 181 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 181 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 181 G C 1.556 176.512 174.900 0.093 0.000 1.171 181 G CA 0.943 46.117 45.100 0.123 0.000 0.775 181 G HN 0.071 nan 8.290 nan 0.000 0.543 182 L N 1.394 122.666 121.223 0.081 0.000 2.012 182 L HA -0.011 4.329 4.340 0.000 0.000 0.210 182 L C 3.252 180.155 176.870 0.056 0.000 1.073 182 L CA 1.932 56.811 54.840 0.065 0.000 0.748 182 L CB -0.888 41.207 42.059 0.060 0.000 0.891 182 L HN 0.295 nan 8.230 nan 0.000 0.431 183 A N -1.237 121.635 122.820 0.088 0.000 1.930 183 A HA -0.097 4.224 4.320 0.000 0.000 0.217 183 A C 2.462 180.067 177.584 0.036 0.000 1.175 183 A CA 1.616 53.692 52.037 0.066 0.000 0.627 183 A CB -0.909 18.167 19.000 0.126 0.000 0.815 183 A HN 0.438 nan 8.150 nan 0.000 0.443 184 A N -0.399 122.460 122.820 0.065 0.000 1.908 184 A HA -0.057 4.263 4.320 0.000 0.000 0.218 184 A C 2.247 179.840 177.584 0.015 0.000 1.181 184 A CA 1.979 54.042 52.037 0.044 0.000 0.627 184 A CB -0.988 18.049 19.000 0.063 0.000 0.818 184 A HN 0.395 nan 8.150 nan 0.000 0.445 185 V N -0.104 119.817 119.914 0.011 0.000 2.261 185 V HA -0.281 3.840 4.120 0.000 0.000 0.246 185 V C 2.539 178.571 176.094 -0.102 0.000 1.047 185 V CA 2.336 64.630 62.300 -0.009 0.000 1.015 185 V CB -0.808 31.030 31.823 0.024 0.000 0.642 185 V HN 0.783 nan 8.190 nan 0.000 0.446 186 E N -0.288 119.787 120.200 -0.208 0.000 2.049 186 E HA -0.276 4.074 4.350 0.000 0.000 0.198 186 E C 2.303 178.718 176.600 -0.308 0.000 1.007 186 E CA 1.818 57.917 56.400 -0.501 0.000 0.809 186 E CB -0.111 29.294 29.700 -0.491 0.000 0.749 186 E HN 0.352 nan 8.360 nan 0.000 0.450 187 M N 0.076 119.588 119.600 -0.147 0.000 2.159 187 M HA -0.069 4.411 4.480 0.000 0.000 0.263 187 M C 2.416 178.684 176.300 -0.054 0.000 1.063 187 M CA 1.518 56.779 55.300 -0.065 0.000 1.110 187 M CB -1.474 31.138 32.600 0.020 0.000 1.374 187 M HN 0.284 nan 8.290 nan 0.000 0.411 188 G N -0.037 108.740 108.800 -0.037 0.000 2.446 188 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 188 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 188 G C 1.692 176.568 174.900 -0.040 0.000 1.168 188 G CA 1.023 46.122 45.100 -0.001 0.000 0.771 188 G HN 0.342 nan 8.290 nan 0.000 0.551 189 V N 0.740 120.604 119.914 -0.084 0.000 2.287 189 V HA -0.211 3.909 4.120 0.000 0.000 0.248 189 V C 2.965 178.941 176.094 -0.197 0.000 1.053 189 V CA 2.244 64.487 62.300 -0.096 0.000 1.027 189 V CB -0.515 31.270 31.823 -0.063 0.000 0.646 189 V HN 0.319 nan 8.190 nan 0.000 0.447 190 R N -0.521 119.779 120.500 -0.333 0.000 2.081 190 R HA -0.164 4.176 4.340 0.000 0.000 0.235 190 R C 2.564 178.433 176.300 -0.718 0.000 1.131 190 R CA 1.642 57.316 56.100 -0.710 0.000 0.960 190 R CB -0.436 29.306 30.300 -0.930 0.000 0.856 190 R HN 0.410 nan 8.270 nan 0.000 0.436 191 R N 1.130 121.505 120.500 -0.207 0.000 2.083 191 R HA -0.172 4.168 4.340 0.000 0.000 0.237 191 R C 2.169 178.532 176.300 0.104 0.000 1.137 191 R CA 1.700 57.907 56.100 0.178 0.000 0.951 191 R CB -0.073 30.331 30.300 0.174 0.000 0.851 191 R HN 0.173 nan 8.270 nan 0.000 0.434 192 R N 0.237 120.739 120.500 0.004 0.000 2.080 192 R HA -0.144 4.196 4.340 0.000 0.000 0.236 192 R C 2.039 178.338 176.300 -0.002 0.000 1.137 192 R CA 1.967 58.075 56.100 0.014 0.000 0.943 192 R CB -0.356 29.940 30.300 -0.006 0.000 0.846 192 R HN 0.355 nan 8.270 nan 0.000 0.431 193 D N -0.454 119.885 120.400 -0.102 0.000 2.123 193 D HA -0.210 4.431 4.640 0.000 0.000 0.196 193 D C 1.808 178.111 176.300 0.006 0.000 0.992 193 D CA 0.951 54.888 54.000 -0.103 0.000 0.833 193 D CB -0.225 40.436 40.800 -0.231 0.000 0.954 193 D HN 0.305 nan 8.370 nan 0.000 0.455 194 W N 1.406 122.714 121.300 0.013 0.000 2.358 194 W HA -0.017 4.644 4.660 0.000 0.000 0.303 194 W C 2.593 179.119 176.519 0.011 0.000 1.208 194 W CA 0.787 58.137 57.345 0.009 0.000 1.274 194 W CB -1.142 28.320 29.460 0.003 0.000 1.138 194 W HN -0.035 nan 8.180 nan 0.000 0.515 195 A N 0.242 123.210 122.820 0.246 0.000 2.019 195 A HA 0.039 4.359 4.320 0.000 0.000 0.219 195 A C 2.069 179.716 177.584 0.104 0.000 1.164 195 A CA 2.066 54.193 52.037 0.149 0.000 0.644 195 A CB -0.798 18.274 19.000 0.121 0.000 0.805 195 A HN 0.116 nan 8.150 nan 0.000 0.449 196 A N -1.788 121.088 122.820 0.093 0.000 2.278 196 A HA 0.433 4.753 4.320 0.000 0.000 0.212 196 A C 1.728 179.353 177.584 0.069 0.000 1.213 196 A CA 1.047 53.121 52.037 0.062 0.000 0.840 196 A CB -0.951 18.072 19.000 0.038 0.000 0.866 196 A HN 1.814 nan 8.150 nan 0.000 0.489 197 G N -0.162 108.698 108.800 0.101 0.000 2.155 197 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 197 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 197 G C 0.160 175.119 174.900 0.097 0.000 0.983 197 G CA 0.648 45.805 45.100 0.096 0.000 0.676 197 G HN 0.603 nan 8.290 nan 0.000 0.528 198 K N 1.016 121.475 120.400 0.098 0.000 2.249 198 K HA 0.543 4.864 4.320 0.000 0.000 0.280 198 K C 0.790 177.459 176.600 0.115 0.000 1.033 198 K CA 0.478 56.808 56.287 0.072 0.000 0.946 198 K CB 1.030 33.543 32.500 0.022 0.000 1.005 198 K HN 0.414 nan 8.250 nan 0.000 0.469 199 T N 0.000 114.610 114.554 0.093 0.000 3.816 199 T HA 0.000 4.350 4.350 0.000 0.000 0.228 199 T CA 0.000 62.173 62.100 0.122 0.000 1.349 199 T CB 0.000 68.937 68.868 0.115 0.000 0.612 199 T HN 0.000 nan 8.240 nan 0.000 0.658