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 1vcf_1_A DATA FIRST_RESID 23 DATA SEQUENCE KTTTGLEGFR LRYQALAGLA LSEVDLTTPF LGKTLKAPFL IGAXTXXXEN DATA SEQUENCE GERINLALAE AAEALGVGXX LGSGRILLER PEALRSFRVR KVAPKALLIA DATA SEQUENCE NLGLAQLRRY GRDDLLRLVE XLEADALAFH VNPLQEAVQR GDTDFRGLVE DATA SEQUENCE RLAELLPLPF PVXVKEVGHG LSREAALALR DLPLAAVDVA GAGGTSWARV DATA SEQUENCE EEWVXXXXXX XXELCEIGIP TARAILEVRE VLPHLPLVAS GGVYTGTDGA DATA SEQUENCE KALALGADLL AVARPLLRPA LEGAERVAAW IGDYLEELRT ALFAIGARNP DATA SEQUENCE KEARGRVERV 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.609 176.600 0.015 0.000 0.988 23 K CA 0.000 56.295 56.287 0.013 0.000 0.838 23 K CB 0.000 32.504 32.500 0.007 0.000 1.064 24 T N 1.450 116.013 114.554 0.015 0.000 2.771 24 T HA 0.434 4.784 4.350 0.000 0.000 0.281 24 T C -0.138 174.572 174.700 0.016 0.000 0.982 24 T CA -0.093 62.017 62.100 0.016 0.000 0.978 24 T CB 1.150 70.029 68.868 0.018 0.000 0.930 24 T HN 0.298 nan 8.240 nan 0.000 0.447 25 T N 1.225 115.790 114.554 0.018 0.000 2.923 25 T HA 0.349 4.699 4.350 0.000 0.000 0.281 25 T C 1.815 176.522 174.700 0.012 0.000 0.995 25 T CA -0.043 62.068 62.100 0.018 0.000 0.985 25 T CB 0.813 69.697 68.868 0.027 0.000 1.114 25 T HN 0.654 nan 8.240 nan 0.000 0.548 26 T N -2.760 111.794 114.554 0.000 0.000 2.915 26 T HA 0.235 4.585 4.350 0.000 0.000 0.269 26 T C 1.904 176.626 174.700 0.037 0.000 1.071 26 T CA 1.118 63.213 62.100 -0.008 0.000 1.132 26 T CB -0.992 67.850 68.868 -0.042 0.000 0.878 26 T HN 1.829 nan 8.240 nan 0.000 0.479 27 G N 0.973 109.813 108.800 0.067 0.000 2.213 27 G HA2 -0.243 3.717 3.960 0.000 0.000 0.236 27 G HA3 -0.243 3.717 3.960 0.000 0.000 0.236 27 G C 0.803 175.845 174.900 0.237 0.000 0.991 27 G CA 0.237 45.415 45.100 0.131 0.000 0.629 27 G HN 0.535 nan 8.290 nan 0.000 0.517 28 L N 1.529 122.852 121.223 0.166 0.000 2.353 28 L HA -0.005 4.335 4.340 0.000 0.000 0.220 28 L C 2.821 179.826 176.870 0.226 0.000 1.133 28 L CA 1.674 56.635 54.840 0.202 0.000 0.798 28 L CB -0.277 41.816 42.059 0.057 0.000 0.922 28 L HN 0.578 nan 8.230 nan 0.000 0.445 29 E N 0.594 120.876 120.200 0.137 0.000 2.418 29 E HA -0.114 4.236 4.350 0.000 0.000 0.197 29 E C 1.587 178.220 176.600 0.055 0.000 1.026 29 E CA 1.121 57.572 56.400 0.085 0.000 0.862 29 E CB -0.179 29.550 29.700 0.048 0.000 0.799 29 E HN 0.355 nan 8.360 nan 0.000 0.518 30 G N 0.158 108.989 108.800 0.052 0.000 3.314 30 G HA2 0.284 4.244 3.960 0.000 0.000 0.238 30 G HA3 0.284 4.244 3.960 0.000 0.000 0.238 30 G C -0.456 174.164 174.900 -0.466 0.000 1.184 30 G CA -0.380 44.612 45.100 -0.180 0.000 0.806 30 G HN 0.057 nan 8.290 nan 0.000 0.536 31 F N -1.003 118.947 119.950 -0.001 0.000 2.588 31 F HA 0.611 5.138 4.527 0.000 0.000 0.314 31 F C 0.156 175.956 175.800 0.001 0.000 1.069 31 F CA -1.220 56.781 58.000 0.001 0.000 0.931 31 F CB 2.214 41.214 39.000 0.000 0.000 1.260 31 F HN -0.242 nan 8.300 nan 0.000 0.465 32 R N 2.785 123.398 120.500 0.188 0.000 2.480 32 R HA 0.554 4.894 4.340 0.000 0.000 0.306 32 R C -1.432 174.935 176.300 0.112 0.000 0.958 32 R CA -0.713 55.453 56.100 0.110 0.000 0.861 32 R CB 1.440 31.776 30.300 0.060 0.000 1.171 32 R HN 0.742 nan 8.270 nan 0.000 0.445 33 L N 4.556 125.830 121.223 0.085 0.000 2.410 33 L HA 0.234 4.574 4.340 0.000 0.000 0.273 33 L C 0.841 177.760 176.870 0.082 0.000 1.152 33 L CA 0.044 54.928 54.840 0.073 0.000 0.855 33 L CB 0.519 42.611 42.059 0.056 0.000 1.129 33 L HN 0.403 nan 8.230 nan 0.000 0.463 34 R N 3.665 124.206 120.500 0.070 0.000 2.612 34 R HA 0.049 4.389 4.340 0.000 0.000 0.273 34 R C -0.662 175.682 176.300 0.072 0.000 1.376 34 R CA -0.474 55.663 56.100 0.062 0.000 1.171 34 R CB -0.229 30.088 30.300 0.028 0.000 1.151 34 R HN 0.358 nan 8.270 nan 0.000 0.560 35 Y N 2.753 123.037 120.300 -0.027 0.000 2.717 35 Y HA -0.125 4.425 4.550 0.000 0.000 0.330 35 Y C -0.065 175.798 175.900 -0.061 0.000 1.217 35 Y CA 0.373 58.444 58.100 -0.048 0.000 1.506 35 Y CB 0.627 39.063 38.460 -0.039 0.000 1.268 35 Y HN 0.305 nan 8.280 nan 0.000 0.561 36 Q N 6.480 125.886 119.800 -0.658 0.000 2.571 36 Q HA 0.389 4.729 4.340 0.000 0.000 0.243 36 Q C 0.871 176.367 176.000 -0.839 0.000 1.055 36 Q CA 0.196 55.625 55.803 -0.624 0.000 0.815 36 Q CB 1.215 29.756 28.738 -0.328 0.000 1.151 36 Q HN 0.951 nan 8.270 nan 0.000 0.519 37 A N 2.433 124.646 122.820 -1.012 0.000 1.917 37 A HA -0.131 4.189 4.320 0.000 0.000 0.219 37 A C 1.136 178.540 177.584 -0.300 0.000 1.182 37 A CA 1.276 52.954 52.037 -0.598 0.000 0.633 37 A CB 0.101 18.915 19.000 -0.310 0.000 0.819 37 A HN 0.480 nan 8.150 nan 0.000 0.448 38 L N -0.552 120.523 121.223 -0.246 0.000 2.848 38 L HA 0.310 4.650 4.340 0.000 0.000 0.240 38 L C 2.089 178.870 176.870 -0.148 0.000 1.232 38 L CA 0.701 55.450 54.840 -0.152 0.000 1.031 38 L CB -1.185 40.811 42.059 -0.104 0.000 1.338 38 L HN 0.408 nan 8.230 nan 0.000 0.509 39 A N -0.058 122.640 122.820 -0.204 0.000 2.070 39 A HA 0.134 4.454 4.320 0.000 0.000 0.220 39 A C 1.773 179.294 177.584 -0.105 0.000 1.159 39 A CA 1.033 52.969 52.037 -0.168 0.000 0.656 39 A CB -0.392 18.471 19.000 -0.228 0.000 0.800 39 A HN 0.616 nan 8.150 nan 0.000 0.453 40 G N -2.095 106.652 108.800 -0.088 0.000 2.198 40 G HA2 -0.163 3.797 3.960 0.000 0.000 0.257 40 G HA3 -0.163 3.797 3.960 0.000 0.000 0.257 40 G C -0.166 174.751 174.900 0.028 0.000 1.042 40 G CA 0.456 45.543 45.100 -0.022 0.000 0.791 40 G HN 0.379 nan 8.290 nan 0.000 0.502 41 L N -0.110 121.147 121.223 0.057 0.000 2.365 41 L HA 0.915 5.255 4.340 0.000 0.000 0.267 41 L C 0.687 177.809 176.870 0.420 0.000 1.033 41 L CA -0.150 54.816 54.840 0.209 0.000 0.802 41 L CB 1.620 43.824 42.059 0.241 0.000 1.267 41 L HN 0.569 nan 8.230 nan 0.000 0.457 42 A N 0.679 123.686 122.820 0.311 0.000 2.331 42 A HA 0.398 4.718 4.320 0.000 0.000 0.320 42 A C 0.744 178.277 177.584 -0.086 0.000 1.138 42 A CA -0.455 51.660 52.037 0.129 0.000 0.790 42 A CB 0.762 19.787 19.000 0.041 0.000 1.206 42 A HN 0.779 nan 8.150 nan 0.000 0.470 43 L N 2.922 123.742 121.223 -0.673 0.000 2.089 43 L HA -0.172 4.168 4.340 0.000 0.000 0.213 43 L C 2.273 178.955 176.870 -0.314 0.000 1.079 43 L CA 3.172 57.462 54.840 -0.917 0.000 0.758 43 L CB -0.791 40.689 42.059 -0.966 0.000 0.891 43 L HN 0.926 nan 8.230 nan 0.000 0.433 44 S N -1.750 113.834 115.700 -0.194 0.000 2.507 44 S HA -0.198 4.273 4.470 0.000 0.000 0.235 44 S C 1.701 176.276 174.600 -0.041 0.000 0.988 44 S CA 1.015 59.157 58.200 -0.096 0.000 0.944 44 S CB -0.309 62.849 63.200 -0.071 0.000 0.762 44 S HN 0.621 nan 8.310 nan 0.000 0.526 45 E N 0.618 120.809 120.200 -0.015 0.000 2.216 45 E HA 0.057 4.407 4.350 0.000 0.000 0.192 45 E C 0.458 177.082 176.600 0.040 0.000 0.988 45 E CA 0.145 56.562 56.400 0.027 0.000 0.834 45 E CB 0.210 29.948 29.700 0.062 0.000 0.772 45 E HN 0.417 nan 8.360 nan 0.000 0.479 46 V N 2.071 122.013 119.914 0.047 0.000 2.446 46 V HA 0.014 4.134 4.120 0.000 0.000 0.276 46 V C -0.714 175.400 176.094 0.034 0.000 1.030 46 V CA 0.045 62.380 62.300 0.059 0.000 1.033 46 V CB 1.000 32.875 31.823 0.087 0.000 0.993 46 V HN 0.110 nan 8.190 nan 0.000 0.477 47 D N 5.334 125.757 120.400 0.037 0.000 2.303 47 D HA 0.292 4.932 4.640 0.000 0.000 0.236 47 D C 0.642 176.965 176.300 0.038 0.000 1.068 47 D CA -0.273 53.745 54.000 0.031 0.000 0.830 47 D CB 1.759 42.576 40.800 0.029 0.000 1.109 47 D HN 0.577 nan 8.370 nan 0.000 0.496 48 L N 2.174 123.420 121.223 0.038 0.000 2.567 48 L HA 0.087 4.427 4.340 0.000 0.000 0.225 48 L C 0.921 177.821 176.870 0.049 0.000 1.119 48 L CA 0.142 55.011 54.840 0.047 0.000 0.871 48 L CB -0.105 41.985 42.059 0.051 0.000 1.036 48 L HN 0.286 nan 8.230 nan 0.000 0.459 49 T N 1.894 116.473 114.554 0.043 0.000 2.849 49 T HA 0.103 4.453 4.350 0.000 0.000 0.289 49 T C 0.497 175.228 174.700 0.052 0.000 1.010 49 T CA 0.561 62.689 62.100 0.046 0.000 1.161 49 T CB -0.025 68.866 68.868 0.039 0.000 0.989 49 T HN 0.370 nan 8.240 nan 0.000 0.523 50 T N 2.235 116.828 114.554 0.064 0.000 3.170 50 T HA 0.459 4.809 4.350 0.000 0.000 0.315 50 T C -3.174 171.591 174.700 0.108 0.000 0.967 50 T CA -1.791 60.353 62.100 0.073 0.000 1.024 50 T CB 1.942 70.842 68.868 0.055 0.000 1.018 50 T HN 0.228 nan 8.240 nan 0.000 0.449 51 P HA 0.506 nan 4.420 nan 0.000 0.271 51 P C -1.145 176.303 177.300 0.247 0.000 1.218 51 P CA -0.303 62.881 63.100 0.139 0.000 0.780 51 P CB 0.561 32.316 31.700 0.093 0.000 0.901 52 F N 3.797 123.765 119.950 0.030 0.000 2.635 52 F HA 0.247 4.774 4.527 0.000 0.000 0.314 52 F C -0.428 175.389 175.800 0.028 0.000 1.119 52 F CA -1.084 56.933 58.000 0.029 0.000 1.000 52 F CB 0.924 39.941 39.000 0.029 0.000 1.278 52 F HN 0.055 nan 8.300 nan 0.000 0.446 53 L N 5.397 126.241 121.223 -0.631 0.000 3.851 53 L HA -0.124 4.216 4.340 0.000 0.000 0.438 53 L C 1.194 177.953 176.870 -0.186 0.000 1.171 53 L CA 1.831 56.376 54.840 -0.491 0.000 0.895 53 L CB -1.740 39.914 42.059 -0.675 0.000 1.800 53 L HN 1.369 nan 8.230 nan 0.000 0.960 54 G N -3.166 105.578 108.800 -0.092 0.000 2.317 54 G HA2 -0.297 3.663 3.960 0.000 0.000 0.227 54 G HA3 -0.297 3.663 3.960 0.000 0.000 0.227 54 G C 0.607 175.506 174.900 -0.001 0.000 1.042 54 G CA 0.366 45.446 45.100 -0.034 0.000 0.623 54 G HN 0.424 nan 8.290 nan 0.000 0.509 55 K N 0.966 121.373 120.400 0.013 0.000 2.211 55 K HA 0.694 5.014 4.320 0.000 0.000 0.237 55 K C -0.760 175.880 176.600 0.068 0.000 1.002 55 K CA -0.162 56.147 56.287 0.037 0.000 0.885 55 K CB 1.271 33.794 32.500 0.038 0.000 1.136 55 K HN 0.064 nan 8.250 nan 0.000 0.448 56 T N 2.882 117.474 114.554 0.064 0.000 2.756 56 T HA 0.397 4.747 4.350 0.000 0.000 0.290 56 T C 0.056 174.804 174.700 0.079 0.000 0.985 56 T CA -0.508 61.636 62.100 0.074 0.000 0.955 56 T CB 0.250 69.150 68.868 0.054 0.000 0.930 56 T HN 0.297 nan 8.240 nan 0.000 0.451 57 L N 3.189 124.473 121.223 0.101 0.000 2.399 57 L HA 0.428 4.768 4.340 0.000 0.000 0.266 57 L C 1.573 178.487 176.870 0.072 0.000 1.114 57 L CA -0.651 54.246 54.840 0.095 0.000 0.804 57 L CB 0.884 43.014 42.059 0.118 0.000 1.146 57 L HN 0.577 nan 8.230 nan 0.000 0.451 58 K N 1.123 121.560 120.400 0.062 0.000 2.365 58 K HA 0.240 4.560 4.320 0.000 0.000 0.197 58 K C 0.150 176.781 176.600 0.051 0.000 1.042 58 K CA 0.299 56.614 56.287 0.047 0.000 0.987 58 K CB 0.394 32.913 32.500 0.032 0.000 0.779 58 K HN 0.702 nan 8.250 nan 0.000 0.484 59 A N 1.277 124.140 122.820 0.071 0.000 2.606 59 A HA 0.378 4.698 4.320 0.000 0.000 0.293 59 A C -2.747 174.904 177.584 0.110 0.000 1.082 59 A CA -1.239 50.852 52.037 0.090 0.000 0.685 59 A CB 1.262 20.316 19.000 0.090 0.000 1.284 59 A HN -0.157 nan 8.150 nan 0.000 0.408 60 P HA 0.334 nan 4.420 nan 0.000 0.214 60 P C -1.098 176.254 177.300 0.088 0.000 1.826 60 P CA 0.384 63.508 63.100 0.041 0.000 0.977 60 P CB -0.708 31.005 31.700 0.022 0.000 1.930 61 F N 1.656 121.568 119.950 -0.064 0.000 2.565 61 F HA 0.566 5.093 4.527 0.000 0.000 0.313 61 F C -1.402 174.349 175.800 -0.081 0.000 1.091 61 F CA -0.998 56.959 58.000 -0.072 0.000 0.915 61 F CB 1.763 40.736 39.000 -0.044 0.000 1.208 61 F HN -0.157 nan 8.300 nan 0.000 0.453 62 L N 6.147 127.038 121.223 -0.554 0.000 2.401 62 L HA 0.524 4.864 4.340 0.000 0.000 0.266 62 L C -0.968 175.649 176.870 -0.422 0.000 0.991 62 L CA -0.974 53.699 54.840 -0.279 0.000 0.818 62 L CB 2.441 44.373 42.059 -0.213 0.000 1.321 62 L HN 0.514 nan 8.230 nan 0.000 0.413 63 I N 1.861 122.373 120.570 -0.097 0.000 2.337 63 I HA 0.214 4.384 4.170 0.000 0.000 0.291 63 I C 1.087 177.125 176.117 -0.131 0.000 1.046 63 I CA 0.012 61.269 61.300 -0.072 0.000 1.324 63 I CB 1.222 39.235 38.000 0.022 0.000 1.409 63 I HN 0.687 nan 8.210 nan 0.000 0.494 64 G N 4.667 113.361 108.800 -0.178 0.000 2.559 64 G HA2 0.369 4.329 3.960 0.000 0.000 0.235 64 G HA3 0.369 4.329 3.960 0.000 0.000 0.235 64 G C 0.350 175.163 174.900 -0.145 0.000 1.266 64 G CA -0.238 44.767 45.100 -0.158 0.000 0.847 64 G HN 0.802 nan 8.290 nan 0.000 0.583 72 N N 1.435 120.100 118.700 -0.058 0.000 2.463 72 N HA 0.020 4.760 4.740 0.000 0.000 0.181 72 N C 1.599 177.051 175.510 -0.097 0.000 1.078 72 N CA 1.013 54.022 53.050 -0.069 0.000 0.902 72 N CB 0.092 38.542 38.487 -0.061 0.000 0.970 72 N HN 0.251 nan 8.380 nan 0.000 0.451 73 G N 2.272 111.002 108.800 -0.117 0.000 2.839 73 G HA2 -0.383 3.577 3.960 0.000 0.000 0.221 73 G HA3 -0.383 3.577 3.960 0.000 0.000 0.221 73 G C 1.226 175.999 174.900 -0.212 0.000 1.271 73 G CA 1.394 46.382 45.100 -0.186 0.000 0.789 73 G HN 0.447 nan 8.290 nan 0.000 0.659 74 E N 0.066 120.143 120.200 -0.204 0.000 2.130 74 E HA -0.234 4.116 4.350 0.000 0.000 0.196 74 E C 2.479 179.007 176.600 -0.119 0.000 0.998 74 E CA 1.318 57.613 56.400 -0.174 0.000 0.806 74 E CB -0.199 29.423 29.700 -0.130 0.000 0.738 74 E HN 0.513 nan 8.360 nan 0.000 0.459 75 R N 0.448 120.889 120.500 -0.099 0.000 2.083 75 R HA -0.159 4.181 4.340 0.000 0.000 0.237 75 R C 2.394 178.648 176.300 -0.077 0.000 1.137 75 R CA 1.873 57.928 56.100 -0.075 0.000 0.951 75 R CB -0.314 29.948 30.300 -0.065 0.000 0.851 75 R HN 0.284 nan 8.270 nan 0.000 0.434 76 I N 1.244 121.760 120.570 -0.091 0.000 2.202 76 I HA -0.278 3.892 4.170 0.000 0.000 0.242 76 I C 1.919 177.983 176.117 -0.089 0.000 1.091 76 I CA 1.070 62.316 61.300 -0.090 0.000 1.368 76 I CB -0.525 37.415 38.000 -0.100 0.000 1.058 76 I HN 0.249 nan 8.210 nan 0.000 0.410 77 N N 1.086 119.722 118.700 -0.107 0.000 2.137 77 N HA -0.156 4.584 4.740 0.000 0.000 0.190 77 N C 1.904 177.378 175.510 -0.059 0.000 1.017 77 N CA 1.381 54.377 53.050 -0.088 0.000 0.859 77 N CB -0.390 38.026 38.487 -0.119 0.000 1.002 77 N HN 0.352 nan 8.380 nan 0.000 0.428 78 L N 0.168 121.355 121.223 -0.060 0.000 2.291 78 L HA 0.004 4.344 4.340 0.000 0.000 0.214 78 L C 2.273 179.123 176.870 -0.034 0.000 1.120 78 L CA 0.590 55.406 54.840 -0.041 0.000 0.799 78 L CB -0.288 41.747 42.059 -0.041 0.000 0.925 78 L HN 0.102 nan 8.230 nan 0.000 0.446 79 A N 0.142 122.937 122.820 -0.042 0.000 1.898 79 A HA -0.056 4.264 4.320 0.000 0.000 0.214 79 A C 2.221 179.786 177.584 -0.031 0.000 1.183 79 A CA 0.913 52.929 52.037 -0.036 0.000 0.622 79 A CB -0.399 18.575 19.000 -0.044 0.000 0.824 79 A HN 0.292 nan 8.150 nan 0.000 0.444 80 L N -0.655 120.544 121.223 -0.039 0.000 2.005 80 L HA -0.163 4.177 4.340 0.000 0.000 0.207 80 L C 3.142 180.006 176.870 -0.011 0.000 1.072 80 L CA 1.124 55.946 54.840 -0.030 0.000 0.744 80 L CB -0.654 41.380 42.059 -0.042 0.000 0.895 80 L HN 0.417 nan 8.230 nan 0.000 0.433 81 A N -0.062 122.750 122.820 -0.012 0.000 1.883 81 A HA -0.299 4.021 4.320 0.000 0.000 0.217 81 A C 2.251 179.836 177.584 0.001 0.000 1.186 81 A CA 2.149 54.184 52.037 -0.002 0.000 0.624 81 A CB -0.651 18.346 19.000 -0.005 0.000 0.822 81 A HN 0.506 nan 8.150 nan 0.000 0.444 82 E N -0.280 119.916 120.200 -0.006 0.000 2.051 82 E HA -0.129 4.221 4.350 0.000 0.000 0.192 82 E C 2.151 178.750 176.600 -0.000 0.000 0.991 82 E CA 1.154 57.552 56.400 -0.004 0.000 0.799 82 E CB -0.288 29.407 29.700 -0.009 0.000 0.748 82 E HN 0.539 nan 8.360 nan 0.000 0.449 83 A N 1.322 124.142 122.820 -0.001 0.000 1.858 83 A HA -0.121 4.199 4.320 0.000 0.000 0.216 83 A C 2.469 180.058 177.584 0.007 0.000 1.190 83 A CA 1.973 54.011 52.037 0.001 0.000 0.617 83 A CB -1.050 17.950 19.000 0.001 0.000 0.827 83 A HN 0.436 nan 8.150 nan 0.000 0.443 84 A N -0.519 122.312 122.820 0.018 0.000 1.903 84 A HA -0.254 4.066 4.320 0.000 0.000 0.219 84 A C 2.010 179.611 177.584 0.028 0.000 1.191 84 A CA 1.951 54.009 52.037 0.035 0.000 0.638 84 A CB -0.603 18.424 19.000 0.044 0.000 0.823 84 A HN 0.530 nan 8.150 nan 0.000 0.451 85 E N -0.489 119.722 120.200 0.019 0.000 2.085 85 E HA -0.174 4.176 4.350 0.000 0.000 0.194 85 E C 2.399 179.007 176.600 0.012 0.000 0.994 85 E CA 1.261 57.671 56.400 0.016 0.000 0.801 85 E CB -0.399 29.307 29.700 0.010 0.000 0.743 85 E HN 0.587 nan 8.360 nan 0.000 0.453 86 A N 0.732 123.556 122.820 0.007 0.000 1.873 86 A HA -0.138 4.182 4.320 0.000 0.000 0.215 86 A C 2.029 179.613 177.584 0.001 0.000 1.186 86 A CA 0.985 53.023 52.037 0.002 0.000 0.616 86 A CB -0.300 18.700 19.000 -0.001 0.000 0.823 86 A HN 0.153 nan 8.150 nan 0.000 0.442 87 L N -0.934 120.288 121.223 -0.002 0.000 2.492 87 L HA 0.196 4.536 4.340 0.000 0.000 0.223 87 L C 1.695 178.569 176.870 0.006 0.000 1.132 87 L CA 1.081 55.915 54.840 -0.010 0.000 0.850 87 L CB -1.199 40.837 42.059 -0.039 0.000 0.966 87 L HN 0.696 nan 8.230 nan 0.000 0.454 88 G N -0.357 108.456 108.800 0.022 0.000 2.198 88 G HA2 -0.211 3.749 3.960 0.000 0.000 0.257 88 G HA3 -0.211 3.749 3.960 0.000 0.000 0.257 88 G C 0.136 175.072 174.900 0.060 0.000 1.042 88 G CA 0.340 45.462 45.100 0.037 0.000 0.791 88 G HN 0.159 nan 8.290 nan 0.000 0.502 89 V N -0.546 119.412 119.914 0.072 0.000 2.881 89 V HA 0.899 5.019 4.120 0.000 0.000 0.316 89 V C 1.278 177.449 176.094 0.128 0.000 1.070 89 V CA 0.020 62.395 62.300 0.126 0.000 0.976 89 V CB 1.867 33.788 31.823 0.164 0.000 1.038 89 V HN 0.694 nan 8.190 nan 0.000 0.446 94 G N -0.511 108.343 108.800 0.090 0.000 2.616 94 G HA2 0.396 4.357 3.960 0.000 0.000 0.268 94 G HA3 0.396 4.357 3.960 0.000 0.000 0.268 94 G C -0.138 174.785 174.900 0.039 0.000 1.213 94 G CA -0.050 45.071 45.100 0.035 0.000 0.926 94 G HN 0.622 nan 8.290 nan 0.000 0.523 95 S N -1.066 114.663 115.700 0.048 0.000 2.673 95 S HA 0.181 4.651 4.470 0.000 0.000 0.308 95 S C 1.588 176.134 174.600 -0.090 0.000 1.246 95 S CA 0.316 58.565 58.200 0.082 0.000 1.077 95 S CB 0.197 63.575 63.200 0.296 0.000 0.814 95 S HN 0.963 nan 8.310 nan 0.000 0.503 96 G N 4.488 113.135 108.800 -0.255 0.000 3.088 96 G HA2 -0.017 3.943 3.960 0.000 0.000 0.212 96 G HA3 -0.017 3.943 3.960 0.000 0.000 0.212 96 G C 1.200 175.933 174.900 -0.278 0.000 1.173 96 G CA -0.074 44.741 45.100 -0.475 0.000 0.779 96 G HN 0.800 nan 8.290 nan 0.000 0.540 97 R N 0.706 121.134 120.500 -0.121 0.000 2.162 97 R HA -0.243 4.097 4.340 0.000 0.000 0.245 97 R C 2.592 178.863 176.300 -0.049 0.000 1.129 97 R CA 2.435 58.501 56.100 -0.057 0.000 0.940 97 R CB -0.457 29.890 30.300 0.077 0.000 0.875 97 R HN 0.563 nan 8.270 nan 0.000 0.437 98 I N -1.618 118.960 120.570 0.015 0.000 2.423 98 I HA -0.222 3.948 4.170 0.000 0.000 0.254 98 I C 1.930 178.053 176.117 0.009 0.000 1.151 98 I CA 1.416 62.748 61.300 0.052 0.000 1.421 98 I CB -0.455 37.623 38.000 0.131 0.000 1.079 98 I HN 0.188 nan 8.210 nan 0.000 0.431 99 L N 0.400 121.573 121.223 -0.083 0.000 2.131 99 L HA -0.168 4.172 4.340 0.000 0.000 0.210 99 L C 2.641 179.456 176.870 -0.091 0.000 1.092 99 L CA 0.807 55.585 54.840 -0.104 0.000 0.759 99 L CB -0.403 41.507 42.059 -0.249 0.000 0.903 99 L HN 0.357 nan 8.230 nan 0.000 0.435 100 L N 0.022 121.165 121.223 -0.133 0.000 1.988 100 L HA -0.187 4.154 4.340 0.000 0.000 0.207 100 L C 2.662 179.539 176.870 0.012 0.000 1.071 100 L CA 2.030 56.796 54.840 -0.123 0.000 0.744 100 L CB -1.408 40.440 42.059 -0.352 0.000 0.893 100 L HN 0.467 nan 8.230 nan 0.000 0.433 101 E N 0.009 120.241 120.200 0.053 0.000 2.112 101 E HA -0.147 4.203 4.350 0.000 0.000 0.190 101 E C 0.522 177.157 176.600 0.057 0.000 0.979 101 E CA 0.558 57.008 56.400 0.084 0.000 0.814 101 E CB -0.105 29.659 29.700 0.105 0.000 0.762 101 E HN 0.207 nan 8.360 nan 0.000 0.460 102 R N 1.297 121.825 120.500 0.048 0.000 2.505 102 R HA 0.237 4.577 4.340 0.000 0.000 0.284 102 R C -2.221 174.105 176.300 0.043 0.000 1.324 102 R CA -2.033 54.096 56.100 0.049 0.000 1.432 102 R CB 1.033 31.370 30.300 0.061 0.000 1.107 102 R HN 0.039 nan 8.270 nan 0.000 0.587 103 P HA -0.133 nan 4.420 nan 0.000 0.234 103 P C 0.118 177.439 177.300 0.035 0.000 1.162 103 P CA 0.942 64.057 63.100 0.024 0.000 0.759 103 P CB 0.454 32.166 31.700 0.018 0.000 0.813 104 E N -0.724 119.502 120.200 0.042 0.000 2.318 104 E HA 0.089 4.439 4.350 0.000 0.000 0.193 104 E C 1.706 178.340 176.600 0.057 0.000 0.998 104 E CA 0.425 56.850 56.400 0.042 0.000 0.859 104 E CB -0.749 28.971 29.700 0.034 0.000 0.812 104 E HN 0.099 nan 8.360 nan 0.000 0.492 105 A N 1.386 124.257 122.820 0.086 0.000 2.310 105 A HA 0.066 4.386 4.320 0.000 0.000 0.230 105 A C 1.497 179.206 177.584 0.209 0.000 1.294 105 A CA -0.004 52.111 52.037 0.130 0.000 0.898 105 A CB -0.435 18.674 19.000 0.181 0.000 0.917 105 A HN 0.170 nan 8.150 nan 0.000 0.491 106 L N 0.856 122.160 121.223 0.135 0.000 2.056 106 L HA -0.143 4.197 4.340 0.000 0.000 0.207 106 L C 2.652 179.603 176.870 0.135 0.000 1.078 106 L CA 2.463 57.382 54.840 0.132 0.000 0.749 106 L CB -0.797 41.298 42.059 0.060 0.000 0.901 106 L HN 0.752 nan 8.230 nan 0.000 0.433 107 R N -1.310 119.235 120.500 0.074 0.000 2.148 107 R HA -0.059 4.281 4.340 0.000 0.000 0.227 107 R C 1.923 178.224 176.300 0.001 0.000 1.103 107 R CA 1.394 57.515 56.100 0.035 0.000 0.983 107 R CB -0.703 29.604 30.300 0.011 0.000 0.874 107 R HN 0.163 nan 8.270 nan 0.000 0.451 108 S N 0.443 116.126 115.700 -0.027 0.000 2.399 108 S HA -0.052 4.418 4.470 0.000 0.000 0.231 108 S C 1.158 175.536 174.600 -0.370 0.000 1.022 108 S CA 1.328 59.392 58.200 -0.226 0.000 0.983 108 S CB -0.182 62.812 63.200 -0.343 0.000 0.803 108 S HN 0.358 nan 8.310 nan 0.000 0.480 109 F N 0.303 120.235 119.950 -0.030 0.000 2.559 109 F HA 0.310 4.837 4.527 0.000 0.000 0.286 109 F C 1.157 176.933 175.800 -0.039 0.000 1.108 109 F CA -0.522 57.455 58.000 -0.039 0.000 1.436 109 F CB -0.107 38.865 39.000 -0.046 0.000 1.130 109 F HN -0.131 nan 8.300 nan 0.000 0.584 110 R N 1.597 122.185 120.500 0.147 0.000 2.763 110 R HA -0.028 4.312 4.340 0.000 0.000 0.348 110 R C 0.493 176.815 176.300 0.036 0.000 0.826 110 R CA 0.093 56.234 56.100 0.068 0.000 1.109 110 R CB 0.081 30.406 30.300 0.042 0.000 0.889 110 R HN 0.166 nan 8.270 nan 0.000 0.402 111 V N 5.383 125.315 119.914 0.031 0.000 3.548 111 V HA 0.052 4.172 4.120 0.000 0.000 0.279 111 V C 1.812 177.909 176.094 0.005 0.000 1.446 111 V CA 0.138 62.445 62.300 0.012 0.000 1.023 111 V CB -0.016 31.816 31.823 0.016 0.000 0.820 111 V HN 0.730 nan 8.190 nan 0.000 0.438 112 R N 1.298 121.800 120.500 0.005 0.000 2.200 112 R HA -0.183 4.158 4.340 0.000 0.000 0.234 112 R C 2.069 178.369 176.300 -0.000 0.000 1.127 112 R CA 1.502 57.602 56.100 0.000 0.000 0.989 112 R CB -0.389 29.909 30.300 -0.003 0.000 0.869 112 R HN 0.652 nan 8.270 nan 0.000 0.459 113 K N 0.185 120.585 120.400 -0.000 0.000 2.074 113 K HA -0.127 4.193 4.320 0.000 0.000 0.209 113 K C 1.948 178.546 176.600 -0.003 0.000 1.048 113 K CA 1.735 58.021 56.287 -0.002 0.000 0.926 113 K CB -0.448 32.050 32.500 -0.003 0.000 0.713 113 K HN 0.076 nan 8.250 nan 0.000 0.444 114 V N -0.189 119.723 119.914 -0.004 0.000 3.644 114 V HA 0.316 4.436 4.120 0.000 0.000 0.267 114 V C 0.127 176.220 176.094 -0.001 0.000 1.277 114 V CA 0.453 62.751 62.300 -0.004 0.000 1.096 114 V CB 0.588 32.406 31.823 -0.008 0.000 0.828 114 V HN 0.367 nan 8.190 nan 0.000 0.446 115 A N 1.295 124.115 122.820 0.000 0.000 3.159 115 A HA 0.588 4.908 4.320 0.000 0.000 0.330 115 A C -1.393 176.193 177.584 0.004 0.000 1.032 115 A CA -0.654 51.385 52.037 0.003 0.000 0.841 115 A CB 0.434 19.437 19.000 0.005 0.000 1.093 115 A HN 0.333 nan 8.150 nan 0.000 0.478 116 P HA -0.160 nan 4.420 nan 0.000 0.218 116 P C 0.710 178.013 177.300 0.004 0.000 1.149 116 P CA 1.440 64.542 63.100 0.002 0.000 0.817 116 P CB 0.337 32.038 31.700 0.002 0.000 0.785 117 K N -1.427 118.977 120.400 0.008 0.000 2.402 117 K HA 0.328 4.648 4.320 0.000 0.000 0.203 117 K C 1.085 177.695 176.600 0.016 0.000 1.077 117 K CA -0.237 56.057 56.287 0.011 0.000 1.051 117 K CB 0.649 33.156 32.500 0.012 0.000 0.907 117 K HN 0.011 nan 8.250 nan 0.000 0.554 118 A N 1.814 124.645 122.820 0.017 0.000 2.475 118 A HA 0.056 4.376 4.320 0.000 0.000 0.239 118 A C 0.040 177.640 177.584 0.026 0.000 1.087 118 A CA -0.134 51.919 52.037 0.027 0.000 0.779 118 A CB 0.152 19.168 19.000 0.026 0.000 1.036 118 A HN 0.260 nan 8.150 nan 0.000 0.506 119 L N 2.407 123.655 121.223 0.043 0.000 2.283 119 L HA 0.401 4.741 4.340 0.000 0.000 0.287 119 L C -1.079 175.809 176.870 0.030 0.000 1.073 119 L CA 0.029 54.893 54.840 0.041 0.000 0.822 119 L CB -0.347 41.763 42.059 0.085 0.000 1.186 119 L HN 0.594 nan 8.230 nan 0.000 0.436 120 L N 6.508 127.728 121.223 -0.004 0.000 2.317 120 L HA 0.528 4.868 4.340 0.000 0.000 0.281 120 L C -0.340 176.498 176.870 -0.054 0.000 1.024 120 L CA -0.598 54.229 54.840 -0.021 0.000 0.810 120 L CB 2.182 44.221 42.059 -0.033 0.000 1.240 120 L HN 0.524 nan 8.230 nan 0.000 0.427 121 I N 2.675 123.214 120.570 -0.051 0.000 2.382 121 I HA 0.429 4.599 4.170 0.000 0.000 0.286 121 I C 0.462 176.506 176.117 -0.122 0.000 1.002 121 I CA -0.475 60.773 61.300 -0.086 0.000 1.135 121 I CB 1.832 39.812 38.000 -0.033 0.000 1.288 121 I HN 0.643 nan 8.210 nan 0.000 0.448 122 A N 6.103 128.804 122.820 -0.199 0.000 2.425 122 A HA 0.275 4.595 4.320 0.000 0.000 0.242 122 A C -0.183 177.264 177.584 -0.227 0.000 1.077 122 A CA -0.082 51.811 52.037 -0.239 0.000 0.781 122 A CB 0.356 19.155 19.000 -0.335 0.000 1.020 122 A HN 0.840 nan 8.150 nan 0.000 0.494 123 N N 0.511 119.086 118.700 -0.208 0.000 2.240 123 N HA 0.732 5.472 4.740 0.000 0.000 0.302 123 N C -1.829 173.593 175.510 -0.145 0.000 1.106 123 N CA -0.389 52.577 53.050 -0.139 0.000 0.778 123 N CB 1.613 40.078 38.487 -0.036 0.000 1.431 123 N HN 0.652 nan 8.380 nan 0.000 0.479 124 L N 0.982 122.141 121.223 -0.106 0.000 2.703 124 L HA 0.332 4.672 4.340 0.000 0.000 0.257 124 L C -0.086 176.683 176.870 -0.169 0.000 0.923 124 L CA -0.757 54.026 54.840 -0.094 0.000 0.936 124 L CB 1.560 43.512 42.059 -0.179 0.000 1.482 124 L HN 0.710 nan 8.230 nan 0.000 0.432 125 G N 1.800 110.414 108.800 -0.311 0.000 2.441 125 G HA2 0.252 4.212 3.960 0.000 0.000 0.243 125 G HA3 0.252 4.212 3.960 0.000 0.000 0.243 125 G C 0.497 175.374 174.900 -0.038 0.000 1.281 125 G CA -0.265 44.478 45.100 -0.594 0.000 0.854 125 G HN 0.653 nan 8.290 nan 0.000 0.560 126 L N 2.768 123.995 121.223 0.006 0.000 2.275 126 L HA 0.050 4.391 4.340 0.000 0.000 0.215 126 L C 2.724 179.537 176.870 -0.096 0.000 1.119 126 L CA 2.238 57.068 54.840 -0.018 0.000 0.790 126 L CB -0.209 41.851 42.059 0.001 0.000 0.919 126 L HN 0.575 nan 8.230 nan 0.000 0.443 127 A N -1.385 121.359 122.820 -0.126 0.000 2.172 127 A HA -0.172 4.148 4.320 0.000 0.000 0.216 127 A C 2.130 179.642 177.584 -0.120 0.000 1.154 127 A CA 1.149 53.028 52.037 -0.263 0.000 0.701 127 A CB -0.396 18.321 19.000 -0.473 0.000 0.789 127 A HN 0.521 nan 8.150 nan 0.000 0.465 128 Q N -0.428 119.372 119.800 -0.001 0.000 2.369 128 Q HA 0.144 4.484 4.340 0.000 0.000 0.206 128 Q C 1.620 177.705 176.000 0.141 0.000 0.963 128 Q CA 0.516 56.398 55.803 0.131 0.000 0.894 128 Q CB -0.453 28.420 28.738 0.224 0.000 0.965 128 Q HN 0.708 nan 8.270 nan 0.000 0.475 129 L N 0.461 121.702 121.223 0.031 0.000 2.349 129 L HA -0.187 4.153 4.340 0.000 0.000 0.220 129 L C 1.841 178.701 176.870 -0.017 0.000 1.130 129 L CA 1.283 56.123 54.840 -0.001 0.000 0.791 129 L CB -0.320 41.660 42.059 -0.131 0.000 0.918 129 L HN 0.322 nan 8.230 nan 0.000 0.444 130 R N -0.302 120.170 120.500 -0.046 0.000 2.310 130 R HA 0.033 4.373 4.340 0.000 0.000 0.202 130 R C 1.442 177.682 176.300 -0.099 0.000 0.933 130 R CA 0.238 56.295 56.100 -0.071 0.000 1.054 130 R CB 0.022 30.267 30.300 -0.091 0.000 0.985 130 R HN 0.271 nan 8.270 nan 0.000 0.489 131 R N -0.792 119.635 120.500 -0.123 0.000 2.531 131 R HA 0.247 4.588 4.340 0.000 0.000 0.316 131 R C -0.911 175.034 176.300 -0.592 0.000 0.955 131 R CA -0.094 55.804 56.100 -0.336 0.000 1.120 131 R CB 0.745 30.799 30.300 -0.410 0.000 1.361 131 R HN 0.056 nan 8.270 nan 0.000 0.534 132 Y N -0.467 119.832 120.300 -0.000 0.000 2.504 132 Y HA 0.577 5.127 4.550 0.000 0.000 0.344 132 Y C 0.566 176.479 175.900 0.022 0.000 1.023 132 Y CA -1.088 57.023 58.100 0.017 0.000 1.020 132 Y CB 2.113 40.594 38.460 0.035 0.000 1.282 132 Y HN -0.032 nan 8.280 nan 0.000 0.454 133 G N 1.210 110.128 108.800 0.196 0.000 2.705 133 G HA2 0.316 4.276 3.960 0.000 0.000 0.299 133 G HA3 0.316 4.276 3.960 0.000 0.000 0.299 133 G C 0.577 175.553 174.900 0.127 0.000 1.315 133 G CA -0.768 44.403 45.100 0.119 0.000 1.045 133 G HN 0.708 nan 8.290 nan 0.000 0.517 134 R N -0.158 120.395 120.500 0.088 0.000 2.112 134 R HA -0.177 4.163 4.340 0.000 0.000 0.242 134 R C 2.229 178.586 176.300 0.095 0.000 1.137 134 R CA 2.609 58.760 56.100 0.085 0.000 0.944 134 R CB -0.500 29.827 30.300 0.045 0.000 0.857 134 R HN 0.799 nan 8.270 nan 0.000 0.435 135 D N -0.391 120.056 120.400 0.078 0.000 2.182 135 D HA -0.208 4.432 4.640 0.000 0.000 0.201 135 D C 0.896 177.244 176.300 0.079 0.000 0.986 135 D CA 1.240 55.284 54.000 0.072 0.000 0.847 135 D CB -0.450 40.384 40.800 0.057 0.000 0.942 135 D HN 0.371 nan 8.370 nan 0.000 0.467 136 D N 0.394 120.854 120.400 0.101 0.000 2.149 136 D HA -0.074 4.566 4.640 0.000 0.000 0.201 136 D C 2.274 178.589 176.300 0.025 0.000 0.972 136 D CA 0.375 54.421 54.000 0.078 0.000 0.835 136 D CB 0.071 40.977 40.800 0.177 0.000 0.966 136 D HN 0.196 nan 8.370 nan 0.000 0.476 137 L N 0.521 121.798 121.223 0.090 0.000 2.056 137 L HA -0.111 4.229 4.340 0.000 0.000 0.207 137 L C 2.340 179.289 176.870 0.131 0.000 1.078 137 L CA 0.965 55.874 54.840 0.115 0.000 0.749 137 L CB -0.767 41.441 42.059 0.248 0.000 0.901 137 L HN 0.003 nan 8.230 nan 0.000 0.433 138 L N -0.941 120.390 121.223 0.179 0.000 2.093 138 L HA -0.133 4.207 4.340 0.000 0.000 0.208 138 L C 2.698 179.604 176.870 0.060 0.000 1.085 138 L CA 1.416 56.379 54.840 0.205 0.000 0.755 138 L CB -0.741 41.422 42.059 0.173 0.000 0.904 138 L HN 0.218 nan 8.230 nan 0.000 0.435 139 R N -0.640 119.875 120.500 0.024 0.000 2.081 139 R HA -0.189 4.151 4.340 0.000 0.000 0.235 139 R C 2.282 178.538 176.300 -0.074 0.000 1.131 139 R CA 1.468 57.558 56.100 -0.017 0.000 0.960 139 R CB -0.370 29.924 30.300 -0.011 0.000 0.856 139 R HN 0.232 nan 8.270 nan 0.000 0.436 140 L N 0.758 121.913 121.223 -0.113 0.000 1.989 140 L HA -0.164 4.176 4.340 0.000 0.000 0.211 140 L C 2.362 179.100 176.870 -0.221 0.000 1.071 140 L CA 2.049 56.778 54.840 -0.185 0.000 0.749 140 L CB -0.657 41.264 42.059 -0.230 0.000 0.890 140 L HN 0.192 nan 8.230 nan 0.000 0.431 141 V N -1.454 118.292 119.914 -0.280 0.000 2.626 141 V HA -0.114 4.006 4.120 0.000 0.000 0.252 141 V C 1.553 177.507 176.094 -0.234 0.000 1.067 141 V CA 1.110 63.190 62.300 -0.366 0.000 1.081 141 V CB -0.665 30.707 31.823 -0.753 0.000 0.686 141 V HN 0.553 nan 8.190 nan 0.000 0.468 145 E N 0.319 120.470 120.200 -0.083 0.000 2.476 145 E HA -0.205 4.145 4.350 0.000 0.000 0.251 145 E C 0.433 176.982 176.600 -0.085 0.000 1.130 145 E CA 0.498 56.858 56.400 -0.068 0.000 0.736 145 E CB -1.071 28.607 29.700 -0.038 0.000 1.298 145 E HN 0.518 nan 8.360 nan 0.000 0.400 146 A N 0.427 123.164 122.820 -0.139 0.000 2.287 146 A HA 0.248 4.568 4.320 0.000 0.000 0.273 146 A C 0.873 178.358 177.584 -0.165 0.000 1.091 146 A CA -0.138 51.803 52.037 -0.161 0.000 0.817 146 A CB 0.473 19.334 19.000 -0.233 0.000 1.069 146 A HN 0.192 nan 8.150 nan 0.000 0.492 147 D N -0.445 119.873 120.400 -0.136 0.000 2.379 147 D HA 0.411 5.051 4.640 0.000 0.000 0.208 147 D C 0.356 176.591 176.300 -0.108 0.000 1.065 147 D CA 1.306 55.249 54.000 -0.095 0.000 0.848 147 D CB 0.664 41.432 40.800 -0.054 0.000 0.949 147 D HN 0.707 nan 8.370 nan 0.000 0.509 148 A N 0.328 123.032 122.820 -0.194 0.000 2.540 148 A HA 0.594 4.914 4.320 0.000 0.000 0.291 148 A C -2.077 175.338 177.584 -0.281 0.000 1.083 148 A CA -0.607 51.334 52.037 -0.161 0.000 0.650 148 A CB 1.230 20.172 19.000 -0.096 0.000 1.292 148 A HN 0.066 nan 8.150 nan 0.000 0.435 149 L N 0.683 121.790 121.223 -0.192 0.000 2.381 149 L HA 0.768 5.108 4.340 0.000 0.000 0.274 149 L C -0.245 176.477 176.870 -0.247 0.000 0.988 149 L CA -0.670 53.989 54.840 -0.301 0.000 0.824 149 L CB 1.662 43.517 42.059 -0.340 0.000 1.263 149 L HN 1.143 nan 8.230 nan 0.000 0.410 150 A N 4.705 127.361 122.820 -0.273 0.000 2.303 150 A HA 0.672 4.992 4.320 0.000 0.000 0.320 150 A C -1.326 176.139 177.584 -0.199 0.000 1.192 150 A CA -0.358 51.599 52.037 -0.134 0.000 0.821 150 A CB 0.523 19.511 19.000 -0.021 0.000 1.188 150 A HN 0.588 nan 8.150 nan 0.000 0.492 151 F N 3.827 123.811 119.950 0.056 0.000 2.404 151 F HA 0.320 4.847 4.527 0.000 0.000 0.354 151 F C 1.161 177.008 175.800 0.078 0.000 1.122 151 F CA -0.143 57.869 58.000 0.019 0.000 1.080 151 F CB 1.211 40.220 39.000 0.016 0.000 1.131 151 F HN 0.681 nan 8.300 nan 0.000 0.471 152 H N 2.156 121.409 119.070 0.305 0.000 2.458 152 H HA 0.637 5.193 4.556 0.000 0.000 0.330 152 H C -1.314 174.197 175.328 0.304 0.000 1.111 152 H CA -0.943 55.267 56.048 0.271 0.000 1.245 152 H CB 1.794 31.717 29.762 0.268 0.000 1.456 152 H HN 0.509 nan 8.280 nan 0.000 0.488 153 V N 4.492 124.642 119.914 0.393 0.000 2.448 153 V HA 0.254 4.374 4.120 0.000 0.000 0.295 153 V C -0.985 175.299 176.094 0.316 0.000 1.025 153 V CA -0.719 61.805 62.300 0.373 0.000 0.859 153 V CB 1.206 33.184 31.823 0.260 0.000 0.988 153 V HN 0.996 nan 8.190 nan 0.000 0.431 154 N N 6.743 125.638 118.700 0.325 0.000 2.664 154 N HA 0.325 5.065 4.740 0.000 0.000 0.287 154 N C -1.985 173.446 175.510 -0.130 0.000 1.869 154 N CA -1.357 51.775 53.050 0.137 0.000 0.832 154 N CB 1.126 39.763 38.487 0.250 0.000 1.293 154 N HN 0.397 nan 8.380 nan 0.000 0.498 155 P HA -0.238 nan 4.420 nan 0.000 0.216 155 P C 1.605 178.699 177.300 -0.343 0.000 1.157 155 P CA 0.700 63.218 63.100 -0.970 0.000 0.880 155 P CB 0.594 31.642 31.700 -1.087 0.000 0.791 156 L N 0.246 121.302 121.223 -0.279 0.000 1.989 156 L HA -0.206 4.134 4.340 0.000 0.000 0.211 156 L C 2.990 179.745 176.870 -0.190 0.000 1.071 156 L CA 2.200 56.888 54.840 -0.254 0.000 0.749 156 L CB -1.746 40.072 42.059 -0.403 0.000 0.890 156 L HN -0.039 nan 8.230 nan 0.000 0.431 157 Q N -0.924 118.794 119.800 -0.137 0.000 2.014 157 Q HA -0.261 4.079 4.340 0.000 0.000 0.207 157 Q C 2.047 178.003 176.000 -0.074 0.000 0.993 157 Q CA 2.175 57.928 55.803 -0.083 0.000 0.850 157 Q CB -0.264 28.443 28.738 -0.051 0.000 0.916 157 Q HN 0.550 nan 8.270 nan 0.000 0.417 158 E N 0.044 120.237 120.200 -0.011 0.000 2.153 158 E HA -0.170 4.180 4.350 0.000 0.000 0.194 158 E C 1.832 178.451 176.600 0.031 0.000 0.988 158 E CA 1.011 57.435 56.400 0.040 0.000 0.811 158 E CB -0.195 29.624 29.700 0.198 0.000 0.746 158 E HN 0.524 nan 8.360 nan 0.000 0.466 159 A N 0.880 123.704 122.820 0.006 0.000 1.873 159 A HA -0.114 4.207 4.320 0.000 0.000 0.215 159 A C 2.518 180.084 177.584 -0.031 0.000 1.186 159 A CA 1.290 53.322 52.037 -0.010 0.000 0.616 159 A CB -0.762 18.208 19.000 -0.050 0.000 0.823 159 A HN 0.172 nan 8.150 nan 0.000 0.442 160 V N 0.000 119.880 119.914 -0.057 0.000 2.515 160 V HA -0.226 3.894 4.120 0.000 0.000 0.250 160 V C 2.086 178.156 176.094 -0.040 0.000 1.058 160 V CA 2.268 64.535 62.300 -0.054 0.000 1.064 160 V CB -0.522 31.258 31.823 -0.071 0.000 0.675 160 V HN 0.712 nan 8.190 nan 0.000 0.461 161 Q N -0.746 119.029 119.800 -0.042 0.000 2.322 161 Q HA 0.182 4.522 4.340 0.000 0.000 0.203 161 Q C 0.649 176.637 176.000 -0.020 0.000 0.923 161 Q CA -0.167 55.614 55.803 -0.038 0.000 0.949 161 Q CB 0.097 28.797 28.738 -0.064 0.000 1.039 161 Q HN 0.536 nan 8.270 nan 0.000 0.496 162 R N -1.022 119.471 120.500 -0.012 0.000 3.722 162 R HA -0.253 4.087 4.340 0.000 0.000 0.284 162 R C 0.747 177.049 176.300 0.004 0.000 1.165 162 R CA 0.313 56.412 56.100 -0.001 0.000 0.779 162 R CB -2.186 28.112 30.300 -0.003 0.000 1.179 162 R HN 0.443 nan 8.270 nan 0.000 0.491 163 G N 0.438 109.241 108.800 0.005 0.000 2.935 163 G HA2 -0.049 3.911 3.960 0.000 0.000 0.157 163 G HA3 -0.049 3.911 3.960 0.000 0.000 0.157 163 G C -0.309 174.602 174.900 0.019 0.000 1.712 163 G CA -0.040 45.064 45.100 0.007 0.000 1.071 163 G HN 0.257 nan 8.290 nan 0.000 0.539 164 D N 0.594 121.005 120.400 0.018 0.000 2.365 164 D HA 0.181 4.821 4.640 0.000 0.000 0.237 164 D C 1.010 177.340 176.300 0.050 0.000 1.190 164 D CA 0.055 54.051 54.000 -0.006 0.000 0.867 164 D CB 0.797 41.559 40.800 -0.065 0.000 1.050 164 D HN 0.269 nan 8.370 nan 0.000 0.491 165 T N 0.183 114.792 114.554 0.091 0.000 3.145 165 T HA 0.052 4.402 4.350 0.000 0.000 0.255 165 T C 0.405 175.258 174.700 0.255 0.000 1.039 165 T CA -0.587 61.656 62.100 0.239 0.000 0.928 165 T CB 0.284 69.240 68.868 0.146 0.000 1.029 165 T HN 0.169 nan 8.240 nan 0.000 0.554 166 D N 0.851 121.277 120.400 0.044 0.000 2.380 166 D HA 0.221 4.861 4.640 0.000 0.000 0.230 166 D C -0.824 175.413 176.300 -0.106 0.000 1.154 166 D CA -0.824 53.188 54.000 0.020 0.000 0.859 166 D CB 0.209 40.984 40.800 -0.041 0.000 1.045 166 D HN 0.303 nan 8.370 nan 0.000 0.495 167 F N 2.693 122.637 119.950 -0.010 0.000 2.772 167 F HA 0.277 4.804 4.527 0.000 0.000 0.302 167 F C 0.865 176.655 175.800 -0.016 0.000 1.136 167 F CA -0.650 57.344 58.000 -0.010 0.000 1.322 167 F CB 0.433 39.430 39.000 -0.004 0.000 0.967 167 F HN -0.044 nan 8.300 nan 0.000 0.513 168 R N -0.291 120.256 120.500 0.078 0.000 2.441 168 R HA 0.460 4.800 4.340 0.000 0.000 0.284 168 R C 1.338 177.643 176.300 0.009 0.000 1.070 168 R CA 0.535 56.661 56.100 0.045 0.000 1.047 168 R CB 0.473 30.787 30.300 0.023 0.000 1.016 168 R HN 0.339 nan 8.270 nan 0.000 0.477 169 G N 1.891 110.697 108.800 0.010 0.000 2.180 169 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 169 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 169 G C 0.702 175.586 174.900 -0.027 0.000 0.989 169 G CA 0.554 45.647 45.100 -0.011 0.000 0.692 169 G HN 0.551 nan 8.290 nan 0.000 0.526 170 L N -0.683 120.530 121.223 -0.018 0.000 2.056 170 L HA -0.077 4.263 4.340 0.000 0.000 0.207 170 L C 2.920 179.751 176.870 -0.064 0.000 1.078 170 L CA 1.459 56.268 54.840 -0.051 0.000 0.749 170 L CB -0.767 41.277 42.059 -0.024 0.000 0.901 170 L HN 0.250 nan 8.230 nan 0.000 0.433 171 V N 0.450 120.348 119.914 -0.027 0.000 2.343 171 V HA -0.220 3.900 4.120 0.000 0.000 0.247 171 V C 2.610 178.677 176.094 -0.044 0.000 1.051 171 V CA 1.824 64.103 62.300 -0.034 0.000 1.036 171 V CB -0.586 31.233 31.823 -0.006 0.000 0.654 171 V HN 0.550 nan 8.190 nan 0.000 0.451 172 E N 0.705 120.885 120.200 -0.033 0.000 2.150 172 E HA -0.268 4.082 4.350 0.000 0.000 0.193 172 E C 2.182 178.754 176.600 -0.045 0.000 0.985 172 E CA 1.161 57.542 56.400 -0.032 0.000 0.814 172 E CB -0.476 29.210 29.700 -0.023 0.000 0.752 172 E HN 0.570 nan 8.360 nan 0.000 0.466 173 R N 0.609 121.073 120.500 -0.060 0.000 2.092 173 R HA 0.047 4.388 4.340 0.000 0.000 0.231 173 R C 2.504 178.746 176.300 -0.096 0.000 1.119 173 R CA 0.556 56.612 56.100 -0.072 0.000 0.970 173 R CB -0.127 30.123 30.300 -0.083 0.000 0.864 173 R HN 0.189 nan 8.270 nan 0.000 0.440 174 L N 0.075 121.219 121.223 -0.131 0.000 2.109 174 L HA -0.012 4.328 4.340 0.000 0.000 0.207 174 L C 2.225 179.044 176.870 -0.086 0.000 1.086 174 L CA 1.351 56.091 54.840 -0.165 0.000 0.760 174 L CB -0.468 41.455 42.059 -0.227 0.000 0.910 174 L HN 0.326 nan 8.230 nan 0.000 0.437 175 A N -0.016 122.767 122.820 -0.061 0.000 1.908 175 A HA -0.256 4.064 4.320 0.000 0.000 0.218 175 A C 1.984 179.549 177.584 -0.033 0.000 1.181 175 A CA 1.784 53.799 52.037 -0.037 0.000 0.627 175 A CB -0.443 18.540 19.000 -0.028 0.000 0.818 175 A HN 0.540 nan 8.150 nan 0.000 0.445 176 E N -0.289 119.889 120.200 -0.036 0.000 2.051 176 E HA -0.167 4.183 4.350 0.000 0.000 0.192 176 E C 1.981 178.564 176.600 -0.029 0.000 0.991 176 E CA 1.432 57.814 56.400 -0.030 0.000 0.799 176 E CB -0.290 29.393 29.700 -0.029 0.000 0.748 176 E HN 0.642 nan 8.360 nan 0.000 0.449 177 L N 0.588 121.791 121.223 -0.033 0.000 2.044 177 L HA -0.143 4.198 4.340 0.000 0.000 0.205 177 L C 2.426 179.278 176.870 -0.029 0.000 1.075 177 L CA 0.523 55.349 54.840 -0.024 0.000 0.747 177 L CB -0.494 41.559 42.059 -0.011 0.000 0.903 177 L HN 0.191 nan 8.230 nan 0.000 0.435 178 L N -0.369 120.840 121.223 -0.024 0.000 2.255 178 L HA -0.263 4.077 4.340 0.000 0.000 0.236 178 L C -1.055 175.788 176.870 -0.045 0.000 1.129 178 L CA 1.460 56.291 54.840 -0.015 0.000 0.853 178 L CB -1.665 40.388 42.059 -0.010 0.000 0.942 178 L HN 0.233 nan 8.230 nan 0.000 0.451 179 P HA 0.056 nan 4.420 nan 0.000 0.257 179 P C -0.818 176.403 177.300 -0.132 0.000 1.227 179 P CA 0.859 63.913 63.100 -0.076 0.000 0.981 179 P CB 0.111 31.777 31.700 -0.056 0.000 1.044 180 L N 5.765 126.858 121.223 -0.217 0.000 2.313 180 L HA 0.470 4.810 4.340 0.000 0.000 0.268 180 L C -0.944 175.611 176.870 -0.525 0.000 1.010 180 L CA -2.215 52.367 54.840 -0.430 0.000 0.814 180 L CB 1.790 43.454 42.059 -0.658 0.000 1.304 180 L HN 0.162 nan 8.230 nan 0.000 0.441 181 P HA -0.043 nan 4.420 nan 0.000 0.239 181 P C -0.733 176.407 177.300 -0.267 0.000 1.184 181 P CA 0.908 63.786 63.100 -0.370 0.000 0.760 181 P CB -0.189 31.400 31.700 -0.186 0.000 0.884 182 F N -1.943 117.996 119.950 -0.018 0.000 2.686 182 F HA 0.696 5.223 4.527 0.000 0.000 0.311 182 F C -3.031 172.747 175.800 -0.037 0.000 1.128 182 F CA -3.812 54.167 58.000 -0.034 0.000 0.946 182 F CB -0.346 38.627 39.000 -0.045 0.000 1.336 182 F HN -0.406 nan 8.300 nan 0.000 0.457 183 P HA 0.276 nan 4.420 nan 0.000 0.268 183 P C -0.786 176.614 177.300 0.166 0.000 1.205 183 P CA 0.037 63.189 63.100 0.087 0.000 0.771 183 P CB 1.998 33.684 31.700 -0.023 0.000 0.858 187 K N 1.385 121.898 120.400 0.190 0.000 2.536 187 K HA 0.884 5.204 4.320 0.000 0.000 0.269 187 K C -0.722 175.996 176.600 0.197 0.000 0.965 187 K CA -0.848 55.537 56.287 0.163 0.000 0.860 187 K CB 3.161 35.746 32.500 0.141 0.000 1.423 187 K HN 0.564 nan 8.250 nan 0.000 0.438 188 E N 0.381 120.674 120.200 0.154 0.000 3.466 188 E HA 0.308 4.658 4.350 0.000 0.000 0.265 188 E C -0.151 176.555 176.600 0.177 0.000 1.291 188 E CA -0.142 56.362 56.400 0.172 0.000 1.226 188 E CB 1.262 31.037 29.700 0.125 0.000 1.404 188 E HN 0.554 nan 8.360 nan 0.000 0.697 189 V N -2.552 117.470 119.914 0.180 0.000 3.070 189 V HA 0.651 4.771 4.120 0.000 0.000 0.355 189 V C 0.532 176.683 176.094 0.096 0.000 1.400 189 V CA 0.232 62.637 62.300 0.176 0.000 1.170 189 V CB 0.042 32.077 31.823 0.355 0.000 1.169 189 V HN 0.909 nan 8.190 nan 0.000 0.554 190 G N 0.418 109.225 108.800 0.011 0.000 2.205 190 G HA2 -0.152 3.808 3.960 0.000 0.000 0.180 190 G HA3 -0.152 3.808 3.960 0.000 0.000 0.180 190 G C 0.380 175.101 174.900 -0.299 0.000 1.004 190 G CA 0.273 45.296 45.100 -0.128 0.000 0.670 190 G HN 0.561 nan 8.290 nan 0.000 0.496 191 H N 0.403 119.498 119.070 0.042 0.000 2.986 191 H HA 0.419 4.975 4.556 0.000 0.000 0.267 191 H C 1.551 176.887 175.328 0.013 0.000 1.072 191 H CA 1.063 57.123 56.048 0.020 0.000 1.202 191 H CB 1.137 30.905 29.762 0.010 0.000 1.535 191 H HN 1.423 nan 8.280 nan 0.000 0.522 192 G N 1.305 110.159 108.800 0.091 0.000 2.785 192 G HA2 -0.232 3.728 3.960 0.000 0.000 0.685 192 G HA3 -0.232 3.728 3.960 0.000 0.000 0.685 192 G C -0.665 174.271 174.900 0.059 0.000 1.480 192 G CA -0.528 44.609 45.100 0.060 0.000 0.915 192 G HN 0.192 nan 8.290 nan 0.000 0.576 193 L N 1.582 122.832 121.223 0.045 0.000 2.295 193 L HA 0.598 4.938 4.340 0.000 0.000 0.285 193 L C 1.274 178.160 176.870 0.028 0.000 1.035 193 L CA -0.369 54.494 54.840 0.039 0.000 0.806 193 L CB 1.684 43.770 42.059 0.045 0.000 1.214 193 L HN 0.984 nan 8.230 nan 0.000 0.426 194 S N 2.722 118.434 115.700 0.021 0.000 2.686 194 S HA 0.297 4.767 4.470 0.000 0.000 0.270 194 S C 1.119 175.727 174.600 0.014 0.000 1.194 194 S CA -0.643 57.566 58.200 0.016 0.000 0.990 194 S CB 1.174 64.380 63.200 0.010 0.000 1.029 194 S HN 0.789 nan 8.310 nan 0.000 0.560 195 R N 0.805 121.312 120.500 0.011 0.000 2.075 195 R HA -0.091 4.249 4.340 0.000 0.000 0.232 195 R C 1.515 177.819 176.300 0.007 0.000 1.126 195 R CA 1.565 57.671 56.100 0.009 0.000 0.963 195 R CB -0.777 29.528 30.300 0.008 0.000 0.858 195 R HN 0.783 nan 8.270 nan 0.000 0.435 196 E N 1.463 121.666 120.200 0.006 0.000 2.268 196 E HA -0.098 4.253 4.350 0.000 0.000 0.195 196 E C 1.935 178.538 176.600 0.006 0.000 0.995 196 E CA 1.151 57.553 56.400 0.004 0.000 0.836 196 E CB -0.229 29.472 29.700 0.001 0.000 0.763 196 E HN 0.519 nan 8.360 nan 0.000 0.491 197 A N 2.139 124.965 122.820 0.009 0.000 1.873 197 A HA 0.076 4.396 4.320 0.000 0.000 0.215 197 A C 2.541 180.136 177.584 0.019 0.000 1.186 197 A CA 1.986 54.032 52.037 0.014 0.000 0.616 197 A CB -0.722 18.290 19.000 0.019 0.000 0.823 197 A HN 0.339 nan 8.150 nan 0.000 0.442 198 A N -0.287 122.544 122.820 0.018 0.000 1.978 198 A HA -0.058 4.262 4.320 0.000 0.000 0.220 198 A C 2.156 179.747 177.584 0.011 0.000 1.170 198 A CA 1.491 53.538 52.037 0.018 0.000 0.636 198 A CB -0.606 18.403 19.000 0.014 0.000 0.810 198 A HN 0.481 nan 8.150 nan 0.000 0.448 199 L N -0.866 120.361 121.223 0.007 0.000 2.046 199 L HA -0.210 4.130 4.340 0.000 0.000 0.208 199 L C 3.032 179.904 176.870 0.005 0.000 1.077 199 L CA 1.127 55.969 54.840 0.003 0.000 0.747 199 L CB -0.490 41.570 42.059 0.001 0.000 0.896 199 L HN 0.431 nan 8.230 nan 0.000 0.432 200 A N -0.493 122.332 122.820 0.008 0.000 2.125 200 A HA -0.096 4.224 4.320 0.000 0.000 0.219 200 A C 2.114 179.704 177.584 0.011 0.000 1.156 200 A CA 1.236 53.278 52.037 0.009 0.000 0.671 200 A CB -0.441 18.566 19.000 0.013 0.000 0.794 200 A HN 0.437 nan 8.150 nan 0.000 0.459 201 L N -1.839 119.393 121.223 0.016 0.000 2.513 201 L HA 0.090 4.430 4.340 0.000 0.000 0.222 201 L C 2.340 179.220 176.870 0.015 0.000 1.096 201 L CA 0.425 55.277 54.840 0.020 0.000 0.857 201 L CB -0.315 41.764 42.059 0.034 0.000 1.026 201 L HN 0.467 nan 8.230 nan 0.000 0.469 202 R N 1.191 121.696 120.500 0.008 0.000 2.159 202 R HA -0.252 4.089 4.340 0.000 0.000 0.249 202 R C 1.176 177.477 176.300 0.002 0.000 1.136 202 R CA 2.480 58.581 56.100 0.001 0.000 0.951 202 R CB -0.160 30.136 30.300 -0.006 0.000 0.876 202 R HN 0.317 nan 8.270 nan 0.000 0.440 203 D N -0.091 120.311 120.400 0.002 0.000 2.340 203 D HA 0.024 4.664 4.640 0.000 0.000 0.220 203 D C -0.131 176.172 176.300 0.005 0.000 1.039 203 D CA 0.214 54.215 54.000 0.002 0.000 0.866 203 D CB 0.095 40.894 40.800 -0.001 0.000 0.913 203 D HN 0.102 nan 8.370 nan 0.000 0.523 204 L N 2.551 123.779 121.223 0.008 0.000 2.380 204 L HA 0.179 4.519 4.340 0.000 0.000 0.273 204 L C -1.700 175.181 176.870 0.018 0.000 1.138 204 L CA -1.450 53.396 54.840 0.010 0.000 0.832 204 L CB 0.272 42.339 42.059 0.013 0.000 1.124 204 L HN -0.176 nan 8.230 nan 0.000 0.454 205 P HA 0.115 nan 4.420 nan 0.000 0.226 205 P C -0.406 176.911 177.300 0.027 0.000 1.783 205 P CA -0.073 63.037 63.100 0.018 0.000 0.980 205 P CB -0.154 31.549 31.700 0.005 0.000 1.967 206 L N 0.707 121.955 121.223 0.041 0.000 2.453 206 L HA 0.346 4.686 4.340 0.000 0.000 0.261 206 L C 1.764 178.663 176.870 0.048 0.000 1.179 206 L CA -0.484 54.391 54.840 0.058 0.000 0.813 206 L CB 0.498 42.601 42.059 0.073 0.000 1.110 206 L HN 0.062 nan 8.230 nan 0.000 0.466 207 A N 1.286 124.130 122.820 0.041 0.000 2.169 207 A HA 0.646 4.966 4.320 0.000 0.000 0.210 207 A C 0.614 178.215 177.584 0.029 0.000 1.168 207 A CA 0.810 52.850 52.037 0.005 0.000 0.813 207 A CB 0.090 19.058 19.000 -0.052 0.000 0.861 207 A HN 0.803 nan 8.150 nan 0.000 0.481 208 A N -2.123 120.744 122.820 0.079 0.000 2.549 208 A HA 0.549 4.869 4.320 0.000 0.000 0.291 208 A C -1.679 175.996 177.584 0.151 0.000 1.034 208 A CA -0.247 51.886 52.037 0.161 0.000 0.655 208 A CB 0.331 19.506 19.000 0.292 0.000 1.299 208 A HN 0.621 nan 8.150 nan 0.000 0.427 209 V N 1.416 121.422 119.914 0.152 0.000 2.638 209 V HA 0.553 4.673 4.120 0.000 0.000 0.306 209 V C -1.382 174.773 176.094 0.102 0.000 1.052 209 V CA -0.394 61.977 62.300 0.119 0.000 0.885 209 V CB 2.016 33.892 31.823 0.089 0.000 0.999 209 V HN 0.934 nan 8.190 nan 0.000 0.424 210 D N 3.434 123.891 120.400 0.094 0.000 2.392 210 D HA 0.279 4.919 4.640 0.000 0.000 0.228 210 D C 0.626 176.956 176.300 0.050 0.000 1.074 210 D CA -0.148 53.887 54.000 0.059 0.000 0.838 210 D CB 2.061 42.895 40.800 0.057 0.000 1.067 210 D HN 0.182 nan 8.370 nan 0.000 0.511 211 V N 4.052 123.982 119.914 0.027 0.000 2.594 211 V HA -0.123 3.997 4.120 0.000 0.000 0.253 211 V C 1.241 177.348 176.094 0.021 0.000 1.069 211 V CA 1.461 63.775 62.300 0.023 0.000 1.082 211 V CB -1.086 30.739 31.823 0.004 0.000 0.680 211 V HN 0.933 nan 8.190 nan 0.000 0.469 212 A N 0.227 123.051 122.820 0.008 0.000 1.949 212 A HA -0.090 4.230 4.320 0.000 0.000 0.255 212 A C 0.893 178.477 177.584 -0.000 0.000 1.286 212 A CA 0.641 52.679 52.037 0.002 0.000 0.755 212 A CB -1.644 17.373 19.000 0.029 0.000 1.161 212 A HN 0.821 nan 8.150 nan 0.000 0.308 213 G N -0.345 108.442 108.800 -0.021 0.000 2.557 213 G HA2 0.769 4.729 3.960 0.000 0.000 0.292 213 G HA3 0.769 4.729 3.960 0.000 0.000 0.292 213 G C 0.396 175.264 174.900 -0.054 0.000 1.237 213 G CA -0.033 45.055 45.100 -0.021 0.000 0.978 213 G HN 1.964 nan 8.290 nan 0.000 0.498 214 A N -1.845 120.950 122.820 -0.042 0.000 2.371 214 A HA 0.644 4.965 4.320 0.000 0.000 0.257 214 A C 1.176 178.731 177.584 -0.049 0.000 1.089 214 A CA 0.827 52.827 52.037 -0.062 0.000 0.794 214 A CB 0.533 19.526 19.000 -0.012 0.000 1.029 214 A HN 2.297 nan 8.150 nan 0.000 0.488 215 G N 0.004 108.773 108.800 -0.052 0.000 2.901 215 G HA2 0.133 4.093 3.960 0.000 0.000 0.194 215 G HA3 0.133 4.093 3.960 0.000 0.000 0.194 215 G C 0.726 175.596 174.900 -0.049 0.000 1.020 215 G CA 0.564 45.638 45.100 -0.044 0.000 0.787 215 G HN 1.633 nan 8.290 nan 0.000 0.477 216 G N -0.124 108.639 108.800 -0.062 0.000 3.157 216 G HA2 0.599 4.559 3.960 0.000 0.000 0.206 216 G HA3 0.599 4.559 3.960 0.000 0.000 0.206 216 G C 0.493 175.459 174.900 0.111 0.000 1.903 216 G CA 1.291 46.405 45.100 0.023 0.000 0.771 216 G HN 1.334 nan 8.290 nan 0.000 0.750 217 T N -2.192 112.441 114.554 0.131 0.000 2.940 217 T HA 0.593 4.943 4.350 0.000 0.000 0.288 217 T C -0.522 174.182 174.700 0.007 0.000 1.033 217 T CA -0.354 61.799 62.100 0.088 0.000 1.033 217 T CB 1.784 70.729 68.868 0.129 0.000 1.079 217 T HN 0.602 nan 8.240 nan 0.000 0.496 218 S N 0.846 116.543 115.700 -0.004 0.000 2.498 218 S HA 0.280 4.750 4.470 0.000 0.000 0.317 218 S C 0.214 174.903 174.600 0.149 0.000 1.090 218 S CA -0.787 57.383 58.200 -0.051 0.000 1.089 218 S CB 0.635 63.726 63.200 -0.182 0.000 0.997 218 S HN 0.822 nan 8.310 nan 0.000 0.470 219 W N 5.453 126.739 121.300 -0.023 0.000 2.341 219 W HA -0.115 4.545 4.660 0.000 0.000 0.283 219 W C 1.825 178.371 176.519 0.045 0.000 1.215 219 W CA 1.410 58.760 57.345 0.009 0.000 1.211 219 W CB -0.907 28.543 29.460 -0.017 0.000 1.131 219 W HN 0.864 nan 8.180 nan 0.000 0.552 220 A N 0.446 123.373 122.820 0.178 0.000 1.898 220 A HA -0.153 4.167 4.320 0.000 0.000 0.216 220 A C 2.125 179.745 177.584 0.061 0.000 1.181 220 A CA 1.754 53.830 52.037 0.064 0.000 0.620 220 A CB -0.651 18.451 19.000 0.171 0.000 0.819 220 A HN 0.322 nan 8.150 nan 0.000 0.442 221 R N -0.687 119.861 120.500 0.079 0.000 2.066 221 R HA -0.064 4.276 4.340 0.000 0.000 0.232 221 R C 1.981 178.305 176.300 0.040 0.000 1.131 221 R CA 1.447 57.542 56.100 -0.008 0.000 0.955 221 R CB -0.607 29.657 30.300 -0.059 0.000 0.851 221 R HN 0.345 nan 8.270 nan 0.000 0.432 222 V N 1.147 121.152 119.914 0.151 0.000 2.469 222 V HA -0.240 3.880 4.120 0.000 0.000 0.251 222 V C 2.129 178.366 176.094 0.238 0.000 1.064 222 V CA 1.958 64.412 62.300 0.257 0.000 1.066 222 V CB -0.435 31.553 31.823 0.274 0.000 0.667 222 V HN 0.301 nan 8.190 nan 0.000 0.461 223 E N 0.309 120.608 120.200 0.164 0.000 2.106 223 E HA -0.185 4.165 4.350 0.000 0.000 0.192 223 E C 2.200 178.855 176.600 0.091 0.000 0.984 223 E CA 1.234 57.692 56.400 0.096 0.000 0.806 223 E CB -0.109 29.563 29.700 -0.047 0.000 0.750 223 E HN 0.625 nan 8.360 nan 0.000 0.458 224 E N -1.218 119.027 120.200 0.075 0.000 2.285 224 E HA -0.112 4.238 4.350 0.000 0.000 0.194 224 E C 0.995 177.695 176.600 0.166 0.000 0.997 224 E CA 0.152 56.591 56.400 0.065 0.000 0.845 224 E CB -0.090 29.603 29.700 -0.012 0.000 0.782 224 E HN 0.413 nan 8.360 nan 0.000 0.491 225 W N 1.278 122.599 121.300 0.036 0.000 3.077 225 W HA 0.050 4.710 4.660 0.000 0.000 0.245 225 W C 0.456 176.992 176.519 0.030 0.000 1.316 225 W CA 0.355 57.719 57.345 0.032 0.000 1.537 225 W CB 0.099 29.580 29.460 0.036 0.000 1.131 225 W HN -0.254 nan 8.180 nan 0.000 0.695 236 L N 1.270 122.471 121.223 -0.036 0.000 2.529 236 L HA 0.219 4.559 4.340 0.000 0.000 0.223 236 L C 1.282 178.132 176.870 -0.034 0.000 1.113 236 L CA 0.573 55.388 54.840 -0.042 0.000 0.861 236 L CB -0.444 41.577 42.059 -0.063 0.000 1.012 236 L HN 0.352 nan 8.230 nan 0.000 0.461 237 C N 1.305 120.600 119.300 -0.009 0.000 2.376 237 C HA 0.021 4.481 4.460 0.000 0.000 0.407 237 C C 2.020 177.048 174.990 0.064 0.000 1.303 237 C CA 0.126 59.180 59.018 0.060 0.000 1.572 237 C CB -1.882 25.893 27.740 0.058 0.000 1.706 237 C HN 0.584 nan 8.230 nan 0.000 0.593 238 E N -0.322 119.898 120.200 0.034 0.000 2.434 238 E HA 0.180 4.530 4.350 0.000 0.000 0.207 238 E C 0.341 176.966 176.600 0.041 0.000 0.929 238 E CA -0.137 56.281 56.400 0.031 0.000 1.001 238 E CB 0.033 29.739 29.700 0.009 0.000 1.016 238 E HN 0.553 nan 8.360 nan 0.000 0.502 239 I N 1.976 122.562 120.570 0.027 0.000 2.588 239 I HA 0.398 4.568 4.170 0.000 0.000 0.283 239 I C 0.639 176.809 176.117 0.088 0.000 1.119 239 I CA 1.032 62.339 61.300 0.012 0.000 1.419 239 I CB 1.034 38.999 38.000 -0.058 0.000 1.394 239 I HN 0.392 nan 8.210 nan 0.000 0.562 240 G N 6.139 114.987 108.800 0.081 0.000 2.359 240 G HA2 0.184 4.144 3.960 0.000 0.000 0.314 240 G HA3 0.184 4.144 3.960 0.000 0.000 0.314 240 G C -1.374 173.572 174.900 0.077 0.000 1.364 240 G CA -0.986 44.199 45.100 0.141 0.000 0.978 240 G HN 0.444 nan 8.290 nan 0.000 0.615 241 I N 1.451 122.062 120.570 0.068 0.000 2.389 241 I HA 0.327 4.497 4.170 0.000 0.000 0.288 241 I C -2.265 173.869 176.117 0.029 0.000 0.999 241 I CA -2.206 59.119 61.300 0.041 0.000 1.129 241 I CB 2.574 40.594 38.000 0.035 0.000 1.288 241 I HN 0.113 nan 8.210 nan 0.000 0.444 242 P HA 0.016 nan 4.420 nan 0.000 0.262 242 P C 0.751 178.057 177.300 0.009 0.000 1.182 242 P CA 0.264 63.375 63.100 0.018 0.000 0.761 242 P CB 0.572 32.292 31.700 0.034 0.000 0.795 243 T N 2.793 117.340 114.554 -0.012 0.000 2.620 243 T HA -0.309 4.041 4.350 0.000 0.000 0.267 243 T C 1.774 176.458 174.700 -0.028 0.000 1.044 243 T CA 2.290 64.374 62.100 -0.028 0.000 1.161 243 T CB -0.750 68.084 68.868 -0.055 0.000 0.862 243 T HN 0.485 nan 8.240 nan 0.000 0.438 244 A N 1.672 124.481 122.820 -0.020 0.000 1.892 244 A HA -0.205 4.115 4.320 0.000 0.000 0.218 244 A C 2.255 179.829 177.584 -0.017 0.000 1.188 244 A CA 2.312 54.322 52.037 -0.044 0.000 0.631 244 A CB -0.617 18.404 19.000 0.035 0.000 0.822 244 A HN 0.341 nan 8.150 nan 0.000 0.447 245 R N 0.154 120.675 120.500 0.034 0.000 2.070 245 R HA -0.034 4.306 4.340 0.000 0.000 0.233 245 R C 2.217 178.527 176.300 0.017 0.000 1.137 245 R CA 2.142 58.268 56.100 0.042 0.000 0.945 245 R CB -1.175 29.155 30.300 0.049 0.000 0.845 245 R HN 0.401 nan 8.270 nan 0.000 0.430 246 A N 0.655 123.481 122.820 0.009 0.000 1.908 246 A HA -0.131 4.189 4.320 0.000 0.000 0.218 246 A C 2.385 179.967 177.584 -0.004 0.000 1.181 246 A CA 1.820 53.860 52.037 0.006 0.000 0.627 246 A CB -0.704 18.300 19.000 0.007 0.000 0.818 246 A HN 0.397 nan 8.150 nan 0.000 0.445 247 I N -0.411 120.146 120.570 -0.022 0.000 2.163 247 I HA -0.292 3.878 4.170 0.000 0.000 0.243 247 I C 2.471 178.570 176.117 -0.030 0.000 1.085 247 I CA 1.307 62.586 61.300 -0.035 0.000 1.347 247 I CB -0.462 37.497 38.000 -0.069 0.000 1.044 247 I HN 0.318 nan 8.210 nan 0.000 0.408 248 L N 0.339 121.543 121.223 -0.032 0.000 1.994 248 L HA -0.225 4.115 4.340 0.000 0.000 0.208 248 L C 2.651 179.522 176.870 0.001 0.000 1.071 248 L CA 1.628 56.459 54.840 -0.016 0.000 0.745 248 L CB -0.712 41.349 42.059 0.004 0.000 0.892 248 L HN 0.277 nan 8.230 nan 0.000 0.431 249 E N -0.309 119.896 120.200 0.008 0.000 2.058 249 E HA -0.216 4.134 4.350 0.000 0.000 0.194 249 E C 2.240 178.844 176.600 0.008 0.000 0.997 249 E CA 1.536 57.942 56.400 0.011 0.000 0.801 249 E CB -0.204 29.504 29.700 0.014 0.000 0.746 249 E HN 0.286 nan 8.360 nan 0.000 0.450 250 V N 1.139 121.057 119.914 0.008 0.000 2.358 250 V HA -0.234 3.886 4.120 0.000 0.000 0.246 250 V C 2.403 178.502 176.094 0.008 0.000 1.047 250 V CA 1.875 64.181 62.300 0.010 0.000 1.035 250 V CB -0.459 31.373 31.823 0.016 0.000 0.658 250 V HN 0.132 nan 8.190 nan 0.000 0.452 251 R N 0.975 121.478 120.500 0.005 0.000 2.081 251 R HA -0.220 4.120 4.340 0.000 0.000 0.235 251 R C 2.209 178.510 176.300 0.003 0.000 1.131 251 R CA 2.086 58.190 56.100 0.007 0.000 0.960 251 R CB -0.501 29.799 30.300 0.001 0.000 0.856 251 R HN 0.574 nan 8.270 nan 0.000 0.436 252 E N -0.405 119.796 120.200 0.001 0.000 2.085 252 E HA -0.130 4.220 4.350 0.000 0.000 0.194 252 E C 1.673 178.266 176.600 -0.012 0.000 0.994 252 E CA 1.922 58.321 56.400 -0.002 0.000 0.801 252 E CB -0.251 29.451 29.700 0.003 0.000 0.743 252 E HN 0.219 nan 8.360 nan 0.000 0.453 253 V N 0.118 120.026 119.914 -0.010 0.000 2.649 253 V HA 0.006 4.126 4.120 0.000 0.000 0.248 253 V C 1.126 177.200 176.094 -0.033 0.000 1.054 253 V CA 1.039 63.328 62.300 -0.018 0.000 1.073 253 V CB -0.217 31.601 31.823 -0.008 0.000 0.699 253 V HN 0.229 nan 8.190 nan 0.000 0.463 254 L N 1.928 123.138 121.223 -0.022 0.000 2.581 254 L HA 0.297 4.637 4.340 0.000 0.000 0.241 254 L C -1.493 175.368 176.870 -0.014 0.000 1.265 254 L CA -1.094 53.731 54.840 -0.026 0.000 0.954 254 L CB 1.213 43.276 42.059 0.007 0.000 1.269 254 L HN 0.116 nan 8.230 nan 0.000 0.475 255 P HA -0.170 nan 4.420 nan 0.000 0.217 255 P C 0.978 178.365 177.300 0.146 0.000 1.150 255 P CA 1.532 64.641 63.100 0.015 0.000 0.832 255 P CB 0.228 31.912 31.700 -0.027 0.000 0.787 256 H N -1.545 117.540 119.070 0.025 0.000 2.525 256 H HA 0.137 4.693 4.556 0.000 0.000 0.275 256 H C 0.895 176.247 175.328 0.039 0.000 0.984 256 H CA -0.898 55.167 56.048 0.029 0.000 1.264 256 H CB 0.042 29.820 29.762 0.026 0.000 1.432 256 H HN 0.057 nan 8.280 nan 0.000 0.549 257 L N 3.837 125.150 121.223 0.150 0.000 2.416 257 L HA 0.156 4.496 4.340 0.000 0.000 0.272 257 L C -2.154 174.786 176.870 0.118 0.000 1.161 257 L CA -2.118 52.793 54.840 0.118 0.000 0.845 257 L CB 0.461 42.573 42.059 0.089 0.000 1.119 257 L HN -0.097 nan 8.230 nan 0.000 0.464 258 P HA 0.103 nan 4.420 nan 0.000 0.271 258 P C -1.099 176.292 177.300 0.151 0.000 1.226 258 P CA 0.086 63.287 63.100 0.169 0.000 0.765 258 P CB 0.514 32.389 31.700 0.290 0.000 0.835 259 L N 3.488 124.757 121.223 0.077 0.000 2.325 259 L HA 0.460 4.800 4.340 0.000 0.000 0.278 259 L C 0.050 176.905 176.870 -0.024 0.000 1.023 259 L CA -1.235 53.629 54.840 0.040 0.000 0.811 259 L CB 2.143 44.215 42.059 0.021 0.000 1.249 259 L HN 0.092 nan 8.230 nan 0.000 0.431 260 V N 2.361 122.260 119.914 -0.025 0.000 2.384 260 V HA 0.485 4.605 4.120 0.000 0.000 0.287 260 V C 0.329 176.384 176.094 -0.064 0.000 1.020 260 V CA -0.602 61.644 62.300 -0.090 0.000 0.850 260 V CB 1.496 33.270 31.823 -0.082 0.000 0.987 260 V HN 0.846 nan 8.190 nan 0.000 0.436 261 A N 4.611 127.384 122.820 -0.079 0.000 2.276 261 A HA 0.829 5.149 4.320 0.000 0.000 0.300 261 A C 0.275 177.812 177.584 -0.078 0.000 1.235 261 A CA -0.105 51.894 52.037 -0.063 0.000 0.867 261 A CB 0.537 19.504 19.000 -0.055 0.000 1.137 261 A HN 1.139 nan 8.150 nan 0.000 0.527 262 S N 0.944 116.601 115.700 -0.071 0.000 2.570 262 S HA 0.845 5.315 4.470 0.000 0.000 0.270 262 S C -0.246 174.305 174.600 -0.082 0.000 1.149 262 S CA -0.177 57.972 58.200 -0.084 0.000 0.837 262 S CB 1.354 64.499 63.200 -0.091 0.000 1.124 262 S HN 2.496 nan 8.310 nan 0.000 0.465 263 G N -0.244 108.493 108.800 -0.104 0.000 2.602 263 G HA2 0.463 4.423 3.960 0.000 0.000 0.291 263 G HA3 0.463 4.423 3.960 0.000 0.000 0.291 263 G C 0.864 175.609 174.900 -0.258 0.000 0.988 263 G CA 0.184 45.211 45.100 -0.121 0.000 1.295 263 G HN 2.481 nan 8.290 nan 0.000 0.630 264 G N -1.369 107.115 108.800 -0.527 0.000 2.198 264 G HA2 0.012 3.972 3.960 0.000 0.000 0.257 264 G HA3 0.012 3.972 3.960 0.000 0.000 0.257 264 G C 0.457 174.778 174.900 -0.964 0.000 1.042 264 G CA 0.491 44.820 45.100 -1.284 0.000 0.791 264 G HN 1.808 nan 8.290 nan 0.000 0.502 265 V N 0.959 120.547 119.914 -0.543 0.000 2.169 265 V HA 0.267 4.387 4.120 0.000 0.000 0.271 265 V C 1.178 177.427 176.094 0.258 0.000 1.372 265 V CA -0.311 61.932 62.300 -0.095 0.000 1.348 265 V CB -0.757 31.079 31.823 0.022 0.000 1.379 265 V HN 0.515 nan 8.190 nan 0.000 0.491 266 Y N 1.024 121.517 120.300 0.322 0.000 2.546 266 Y HA 0.068 4.618 4.550 0.000 0.000 0.287 266 Y C 1.554 177.698 175.900 0.407 0.000 1.158 266 Y CA 0.010 58.395 58.100 0.476 0.000 1.307 266 Y CB 0.509 39.174 38.460 0.342 0.000 1.036 266 Y HN 0.606 nan 8.280 nan 0.000 0.532 267 T N -4.140 110.547 114.554 0.221 0.000 2.916 267 T HA 0.482 4.832 4.350 0.000 0.000 0.292 267 T C 1.225 175.507 174.700 -0.697 0.000 1.064 267 T CA -0.304 61.669 62.100 -0.213 0.000 1.011 267 T CB 1.624 70.430 68.868 -0.104 0.000 1.152 267 T HN 0.093 nan 8.240 nan 0.000 0.510 268 G N 0.454 108.750 108.800 -0.840 0.000 2.432 268 G HA2 -0.108 3.852 3.960 0.000 0.000 0.219 268 G HA3 -0.108 3.852 3.960 0.000 0.000 0.219 268 G C 1.281 175.989 174.900 -0.321 0.000 1.135 268 G CA 1.267 45.933 45.100 -0.723 0.000 0.767 268 G HN 0.776 nan 8.290 nan 0.000 0.550 269 T N 0.908 115.330 114.554 -0.219 0.000 2.737 269 T HA -0.074 4.277 4.350 0.000 0.000 0.265 269 T C 2.001 176.657 174.700 -0.074 0.000 1.038 269 T CA 1.409 63.446 62.100 -0.106 0.000 1.144 269 T CB -0.244 68.580 68.868 -0.074 0.000 0.866 269 T HN 0.165 nan 8.240 nan 0.000 0.434 270 D N 0.717 121.072 120.400 -0.075 0.000 2.178 270 D HA -0.006 4.634 4.640 0.000 0.000 0.202 270 D C 2.298 178.589 176.300 -0.015 0.000 0.974 270 D CA 0.985 54.968 54.000 -0.027 0.000 0.841 270 D CB -0.661 40.139 40.800 0.002 0.000 0.953 270 D HN 0.469 nan 8.370 nan 0.000 0.478 271 G N 0.892 109.675 108.800 -0.028 0.000 2.421 271 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 271 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 271 G C 1.735 176.649 174.900 0.024 0.000 1.171 271 G CA 1.207 46.345 45.100 0.064 0.000 0.775 271 G HN 0.381 nan 8.290 nan 0.000 0.543 272 A N 0.769 123.583 122.820 -0.011 0.000 1.902 272 A HA -0.013 4.307 4.320 0.000 0.000 0.217 272 A C 2.305 179.878 177.584 -0.019 0.000 1.181 272 A CA 2.019 54.053 52.037 -0.004 0.000 0.623 272 A CB -0.364 18.632 19.000 -0.005 0.000 0.818 272 A HN 0.386 nan 8.150 nan 0.000 0.443 273 K N -0.343 120.038 120.400 -0.031 0.000 2.009 273 K HA -0.102 4.218 4.320 0.000 0.000 0.210 273 K C 2.359 178.892 176.600 -0.112 0.000 1.049 273 K CA 1.212 57.460 56.287 -0.064 0.000 0.929 273 K CB -0.397 32.072 32.500 -0.052 0.000 0.714 273 K HN 0.433 nan 8.250 nan 0.000 0.440 274 A N 1.543 124.313 122.820 -0.083 0.000 1.917 274 A HA -0.186 4.134 4.320 0.000 0.000 0.219 274 A C 2.149 179.688 177.584 -0.074 0.000 1.182 274 A CA 1.487 53.471 52.037 -0.089 0.000 0.633 274 A CB -0.753 18.220 19.000 -0.045 0.000 0.819 274 A HN 0.186 nan 8.150 nan 0.000 0.448 275 L N -1.086 120.112 121.223 -0.041 0.000 2.056 275 L HA -0.167 4.173 4.340 0.000 0.000 0.207 275 L C 3.063 179.909 176.870 -0.039 0.000 1.078 275 L CA 1.035 55.858 54.840 -0.027 0.000 0.749 275 L CB -0.553 41.505 42.059 -0.001 0.000 0.901 275 L HN 0.438 nan 8.230 nan 0.000 0.433 276 A N -0.117 122.673 122.820 -0.050 0.000 2.015 276 A HA -0.095 4.225 4.320 0.000 0.000 0.219 276 A C 2.166 179.698 177.584 -0.086 0.000 1.163 276 A CA 1.141 53.147 52.037 -0.052 0.000 0.646 276 A CB -0.519 18.456 19.000 -0.043 0.000 0.806 276 A HN 0.395 nan 8.150 nan 0.000 0.448 277 L N -1.996 119.141 121.223 -0.143 0.000 2.492 277 L HA 0.163 4.503 4.340 0.000 0.000 0.223 277 L C 1.724 178.534 176.870 -0.100 0.000 1.132 277 L CA 0.760 55.491 54.840 -0.182 0.000 0.850 277 L CB 0.013 41.887 42.059 -0.309 0.000 0.966 277 L HN 0.587 nan 8.230 nan 0.000 0.454 278 G N -1.168 107.591 108.800 -0.067 0.000 2.613 278 G HA2 -0.077 3.884 3.960 0.000 0.000 0.199 278 G HA3 -0.077 3.884 3.960 0.000 0.000 0.199 278 G C 0.314 175.199 174.900 -0.024 0.000 0.991 278 G CA -0.157 44.922 45.100 -0.035 0.000 0.756 278 G HN 0.333 nan 8.290 nan 0.000 0.515 279 A N 0.145 122.943 122.820 -0.037 0.000 2.327 279 A HA 0.630 4.950 4.320 0.000 0.000 0.255 279 A C 0.887 178.456 177.584 -0.025 0.000 1.099 279 A CA 0.908 52.926 52.037 -0.032 0.000 0.801 279 A CB 0.470 19.443 19.000 -0.045 0.000 1.062 279 A HN 0.080 nan 8.150 nan 0.000 0.496 280 D N -1.536 118.840 120.400 -0.040 0.000 2.457 280 D HA 0.219 4.859 4.640 0.000 0.000 0.254 280 D C -0.155 176.086 176.300 -0.098 0.000 1.097 280 D CA 0.441 54.416 54.000 -0.043 0.000 0.870 280 D CB 0.396 41.186 40.800 -0.018 0.000 1.253 280 D HN 0.229 nan 8.370 nan 0.000 0.500 281 L N 1.179 122.305 121.223 -0.162 0.000 2.350 281 L HA 0.447 4.787 4.340 0.000 0.000 0.260 281 L C -0.852 175.918 176.870 -0.166 0.000 1.015 281 L CA -0.691 54.009 54.840 -0.233 0.000 0.821 281 L CB 2.478 44.223 42.059 -0.524 0.000 1.370 281 L HN -0.182 nan 8.230 nan 0.000 0.416 282 L N 0.918 122.044 121.223 -0.161 0.000 2.341 282 L HA 0.854 5.194 4.340 0.000 0.000 0.267 282 L C -0.010 176.610 176.870 -0.417 0.000 1.009 282 L CA -0.633 54.109 54.840 -0.163 0.000 0.819 282 L CB 1.594 43.674 42.059 0.036 0.000 1.323 282 L HN 0.752 nan 8.230 nan 0.000 0.425 283 A N 1.942 124.530 122.820 -0.387 0.000 2.422 283 A HA 0.841 5.161 4.320 0.000 0.000 0.302 283 A C -1.394 175.958 177.584 -0.386 0.000 1.041 283 A CA -0.474 51.255 52.037 -0.513 0.000 0.708 283 A CB 1.901 20.721 19.000 -0.300 0.000 1.257 283 A HN 0.352 nan 8.150 nan 0.000 0.414 284 V N 1.550 121.190 119.914 -0.456 0.000 2.577 284 V HA 0.678 4.798 4.120 0.000 0.000 0.303 284 V C 0.664 176.661 176.094 -0.161 0.000 1.042 284 V CA 0.310 62.519 62.300 -0.152 0.000 0.872 284 V CB 1.140 32.947 31.823 -0.027 0.000 0.998 284 V HN 1.358 nan 8.190 nan 0.000 0.423 285 A N 4.468 127.239 122.820 -0.082 0.000 2.284 285 A HA 0.310 4.630 4.320 0.000 0.000 0.219 285 A C 1.846 179.327 177.584 -0.172 0.000 2.353 285 A CA 0.688 52.645 52.037 -0.134 0.000 1.164 285 A CB -0.480 18.450 19.000 -0.116 0.000 1.293 285 A HN 0.739 nan 8.150 nan 0.000 0.586 286 R N 0.863 121.297 120.500 -0.110 0.000 2.191 286 R HA -0.166 4.174 4.340 0.000 0.000 0.248 286 R C -1.219 174.923 176.300 -0.265 0.000 1.127 286 R CA 2.891 58.907 56.100 -0.141 0.000 0.943 286 R CB -1.917 28.351 30.300 -0.052 0.000 0.891 286 R HN 0.402 nan 8.270 nan 0.000 0.439 287 P HA -0.124 nan 4.420 nan 0.000 0.222 287 P C 0.611 177.495 177.300 -0.693 0.000 1.142 287 P CA 0.884 63.674 63.100 -0.516 0.000 0.788 287 P CB 0.025 31.386 31.700 -0.565 0.000 0.767 288 L N -1.991 118.847 121.223 -0.642 0.000 2.558 288 L HA 0.057 4.397 4.340 0.000 0.000 0.225 288 L C 1.934 178.605 176.870 -0.332 0.000 1.128 288 L CA 0.914 55.401 54.840 -0.589 0.000 0.868 288 L CB -1.188 40.597 42.059 -0.457 0.000 1.006 288 L HN -0.013 nan 8.230 nan 0.000 0.454 289 L N -1.222 119.845 121.223 -0.259 0.000 1.994 289 L HA -0.252 4.088 4.340 0.000 0.000 0.208 289 L C 2.644 179.430 176.870 -0.140 0.000 1.071 289 L CA 1.007 55.746 54.840 -0.168 0.000 0.745 289 L CB -0.349 41.632 42.059 -0.131 0.000 0.892 289 L HN 0.163 nan 8.230 nan 0.000 0.431 290 R N 0.244 120.660 120.500 -0.140 0.000 2.103 290 R HA -0.168 4.172 4.340 0.000 0.000 0.234 290 R C -0.396 175.856 176.300 -0.079 0.000 1.132 290 R CA 1.964 58.009 56.100 -0.091 0.000 0.925 290 R CB -2.299 27.961 30.300 -0.066 0.000 0.842 290 R HN 0.362 nan 8.270 nan 0.000 0.430 291 P HA -0.098 nan 4.420 nan 0.000 0.220 291 P C 0.655 177.918 177.300 -0.063 0.000 1.148 291 P CA 1.785 64.853 63.100 -0.053 0.000 0.803 291 P CB -0.017 31.660 31.700 -0.038 0.000 0.782 292 A N 0.011 122.774 122.820 -0.096 0.000 2.015 292 A HA -0.066 4.254 4.320 0.000 0.000 0.219 292 A C 2.263 179.808 177.584 -0.065 0.000 1.163 292 A CA 0.969 52.957 52.037 -0.083 0.000 0.646 292 A CB -1.390 17.548 19.000 -0.103 0.000 0.806 292 A HN 0.180 nan 8.150 nan 0.000 0.448 293 L N -0.890 120.296 121.223 -0.062 0.000 2.558 293 L HA 0.041 4.381 4.340 0.000 0.000 0.225 293 L C 1.158 178.006 176.870 -0.038 0.000 1.128 293 L CA 0.472 55.282 54.840 -0.051 0.000 0.868 293 L CB -0.064 41.964 42.059 -0.051 0.000 1.006 293 L HN 0.425 nan 8.230 nan 0.000 0.454 294 E N 0.082 120.262 120.200 -0.032 0.000 2.558 294 E HA 0.324 4.674 4.350 0.000 0.000 0.205 294 E C 0.496 177.086 176.600 -0.017 0.000 1.006 294 E CA 0.111 56.499 56.400 -0.020 0.000 0.961 294 E CB 0.822 30.515 29.700 -0.011 0.000 1.044 294 E HN 0.311 nan 8.360 nan 0.000 0.465 295 G N 1.015 109.801 108.800 -0.023 0.000 2.690 295 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 295 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 295 G C 0.622 175.513 174.900 -0.016 0.000 1.277 295 G CA -0.539 44.549 45.100 -0.019 0.000 0.799 295 G HN 0.168 nan 8.290 nan 0.000 0.613 296 A N -0.058 122.753 122.820 -0.015 0.000 1.917 296 A HA -0.056 4.264 4.320 0.000 0.000 0.219 296 A C 2.083 179.667 177.584 0.000 0.000 1.182 296 A CA 2.533 54.564 52.037 -0.010 0.000 0.633 296 A CB -0.562 18.432 19.000 -0.010 0.000 0.819 296 A HN 1.052 nan 8.150 nan 0.000 0.448 297 E N -0.996 119.204 120.200 0.001 0.000 2.147 297 E HA -0.253 4.097 4.350 0.000 0.000 0.199 297 E C 2.199 178.811 176.600 0.020 0.000 1.005 297 E CA 1.240 57.645 56.400 0.007 0.000 0.810 297 E CB 0.012 29.714 29.700 0.004 0.000 0.736 297 E HN 0.338 nan 8.360 nan 0.000 0.460 298 R N -0.266 120.247 120.500 0.022 0.000 2.093 298 R HA -0.014 4.326 4.340 0.000 0.000 0.224 298 R C 2.321 178.666 176.300 0.075 0.000 1.101 298 R CA 0.454 56.581 56.100 0.045 0.000 0.979 298 R CB -0.892 29.427 30.300 0.032 0.000 0.877 298 R HN 0.134 nan 8.270 nan 0.000 0.441 299 V N 1.374 121.310 119.914 0.038 0.000 2.261 299 V HA -0.205 3.915 4.120 0.000 0.000 0.246 299 V C 2.465 178.608 176.094 0.082 0.000 1.047 299 V CA 1.966 64.287 62.300 0.034 0.000 1.015 299 V CB -0.954 30.859 31.823 -0.016 0.000 0.642 299 V HN 0.302 nan 8.190 nan 0.000 0.446 300 A N -0.074 122.772 122.820 0.043 0.000 1.948 300 A HA -0.213 4.107 4.320 0.000 0.000 0.220 300 A C 2.377 179.988 177.584 0.045 0.000 1.177 300 A CA 2.413 54.467 52.037 0.028 0.000 0.636 300 A CB -0.778 18.228 19.000 0.010 0.000 0.815 300 A HN 0.614 nan 8.150 nan 0.000 0.449 301 A N -1.927 120.933 122.820 0.067 0.000 1.898 301 A HA -0.099 4.221 4.320 0.000 0.000 0.216 301 A C 1.978 179.619 177.584 0.095 0.000 1.181 301 A CA 1.352 53.424 52.037 0.058 0.000 0.620 301 A CB -0.822 18.210 19.000 0.052 0.000 0.819 301 A HN 0.813 nan 8.150 nan 0.000 0.442 302 W N 0.949 122.229 121.300 -0.034 0.000 2.353 302 W HA -0.211 4.449 4.660 0.000 0.000 0.319 302 W C 1.798 178.296 176.519 -0.035 0.000 1.207 302 W CA 1.971 59.307 57.345 -0.016 0.000 1.291 302 W CB -0.075 29.378 29.460 -0.012 0.000 1.159 302 W HN 0.255 nan 8.180 nan 0.000 0.478 303 I N 0.953 121.747 120.570 0.374 0.000 2.208 303 I HA -0.219 3.951 4.170 0.000 0.000 0.245 303 I C 2.566 178.625 176.117 -0.095 0.000 1.097 303 I CA 1.880 63.193 61.300 0.021 0.000 1.363 303 I CB -2.286 35.571 38.000 -0.240 0.000 1.051 303 I HN 0.230 nan 8.210 nan 0.000 0.413 304 G N 0.676 109.446 108.800 -0.049 0.000 2.440 304 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 304 G HA3 -0.334 3.626 3.960 0.000 0.000 0.218 304 G C 1.411 176.266 174.900 -0.074 0.000 1.154 304 G CA 1.275 46.339 45.100 -0.060 0.000 0.767 304 G HN 0.409 nan 8.290 nan 0.000 0.552 305 D N -1.204 119.128 120.400 -0.113 0.000 2.117 305 D HA -0.145 4.495 4.640 0.000 0.000 0.198 305 D C 2.007 178.209 176.300 -0.164 0.000 0.982 305 D CA 0.696 54.599 54.000 -0.163 0.000 0.828 305 D CB -0.272 40.376 40.800 -0.255 0.000 0.967 305 D HN 0.380 nan 8.370 nan 0.000 0.464 306 Y N 0.495 120.584 120.300 -0.353 0.000 2.128 306 Y HA -0.174 4.376 4.550 0.000 0.000 0.284 306 Y C 1.962 177.780 175.900 -0.136 0.000 1.154 306 Y CA 1.500 59.434 58.100 -0.278 0.000 1.149 306 Y CB -0.039 38.263 38.460 -0.262 0.000 0.976 306 Y HN 0.026 nan 8.280 nan 0.000 0.505 307 L N -0.533 120.763 121.223 0.121 0.000 2.072 307 L HA -0.146 4.195 4.340 0.000 0.000 0.205 307 L C 2.352 179.223 176.870 0.003 0.000 1.079 307 L CA 1.296 56.184 54.840 0.080 0.000 0.752 307 L CB -0.515 41.545 42.059 0.001 0.000 0.906 307 L HN 0.116 nan 8.230 nan 0.000 0.436 308 E N 0.426 120.606 120.200 -0.034 0.000 2.153 308 E HA -0.219 4.131 4.350 0.000 0.000 0.194 308 E C 1.983 178.549 176.600 -0.056 0.000 0.988 308 E CA 1.037 57.410 56.400 -0.045 0.000 0.811 308 E CB 0.089 29.755 29.700 -0.056 0.000 0.746 308 E HN 0.258 nan 8.360 nan 0.000 0.466 309 E N -0.607 119.538 120.200 -0.092 0.000 2.152 309 E HA -0.084 4.266 4.350 0.000 0.000 0.192 309 E C 1.759 178.296 176.600 -0.105 0.000 0.983 309 E CA 0.419 56.747 56.400 -0.119 0.000 0.818 309 E CB -0.176 29.405 29.700 -0.198 0.000 0.758 309 E HN 0.205 nan 8.360 nan 0.000 0.467 310 L N 0.677 121.839 121.223 -0.101 0.000 2.093 310 L HA -0.063 4.277 4.340 0.000 0.000 0.208 310 L C 2.204 179.080 176.870 0.011 0.000 1.085 310 L CA 1.757 56.566 54.840 -0.050 0.000 0.755 310 L CB -0.318 41.756 42.059 0.025 0.000 0.904 310 L HN -0.029 nan 8.230 nan 0.000 0.435 311 R N -1.140 119.371 120.500 0.017 0.000 2.081 311 R HA -0.151 4.189 4.340 0.000 0.000 0.235 311 R C 1.998 178.344 176.300 0.077 0.000 1.131 311 R CA 2.000 58.123 56.100 0.038 0.000 0.960 311 R CB -0.454 29.850 30.300 0.007 0.000 0.856 311 R HN 0.425 nan 8.270 nan 0.000 0.436 312 T N 0.741 115.329 114.554 0.056 0.000 2.708 312 T HA -0.134 4.216 4.350 0.000 0.000 0.266 312 T C 1.841 176.642 174.700 0.170 0.000 1.037 312 T CA 1.451 63.626 62.100 0.126 0.000 1.146 312 T CB -0.375 68.531 68.868 0.062 0.000 0.865 312 T HN 0.479 nan 8.240 nan 0.000 0.435 313 A N 1.375 124.243 122.820 0.080 0.000 1.883 313 A HA -0.046 4.274 4.320 0.000 0.000 0.217 313 A C 2.344 179.978 177.584 0.085 0.000 1.186 313 A CA 1.357 53.431 52.037 0.062 0.000 0.624 313 A CB -0.958 18.049 19.000 0.010 0.000 0.822 313 A HN 0.478 nan 8.150 nan 0.000 0.444 314 L N -2.071 119.207 121.223 0.092 0.000 2.046 314 L HA -0.181 4.159 4.340 0.000 0.000 0.208 314 L C 2.530 179.475 176.870 0.124 0.000 1.077 314 L CA 1.762 56.656 54.840 0.090 0.000 0.747 314 L CB -0.636 41.477 42.059 0.089 0.000 0.896 314 L HN 0.523 nan 8.230 nan 0.000 0.432 315 F N 1.209 121.174 119.950 0.026 0.000 2.069 315 F HA -0.238 4.289 4.527 0.000 0.000 0.298 315 F C 2.462 178.295 175.800 0.055 0.000 1.113 315 F CA 1.346 59.365 58.000 0.031 0.000 1.214 315 F CB -0.479 38.538 39.000 0.028 0.000 0.978 315 F HN -0.010 nan 8.300 nan 0.000 0.474 316 A N 0.246 123.052 122.820 -0.023 0.000 2.024 316 A HA -0.134 4.186 4.320 0.000 0.000 0.220 316 A C 2.043 179.622 177.584 -0.009 0.000 1.164 316 A CA 1.680 53.717 52.037 -0.000 0.000 0.643 316 A CB -0.960 18.155 19.000 0.192 0.000 0.806 316 A HN 0.420 nan 8.150 nan 0.000 0.451 317 I N -1.457 119.104 120.570 -0.015 0.000 3.226 317 I HA 0.090 4.260 4.170 0.000 0.000 0.277 317 I C 1.857 177.928 176.117 -0.077 0.000 1.243 317 I CA 1.174 62.462 61.300 -0.021 0.000 1.459 317 I CB -1.194 36.816 38.000 0.016 0.000 1.093 317 I HN 0.521 nan 8.210 nan 0.000 0.453 318 G N 1.028 109.755 108.800 -0.121 0.000 2.157 318 G HA2 -0.170 3.790 3.960 0.000 0.000 0.239 318 G HA3 -0.170 3.790 3.960 0.000 0.000 0.239 318 G C 0.515 175.393 174.900 -0.038 0.000 0.982 318 G CA 0.155 45.188 45.100 -0.112 0.000 0.650 318 G HN 0.660 nan 8.290 nan 0.000 0.527 319 A N -0.092 122.726 122.820 -0.003 0.000 2.301 319 A HA 0.784 5.104 4.320 0.000 0.000 0.298 319 A C 1.109 178.727 177.584 0.057 0.000 1.185 319 A CA -0.110 51.942 52.037 0.024 0.000 0.830 319 A CB 0.482 19.498 19.000 0.027 0.000 1.112 319 A HN 0.352 nan 8.150 nan 0.000 0.508 320 R N 0.717 121.248 120.500 0.051 0.000 2.317 320 R HA 0.073 4.413 4.340 0.000 0.000 0.208 320 R C -0.524 175.811 176.300 0.057 0.000 0.914 320 R CA 0.766 56.906 56.100 0.066 0.000 1.060 320 R CB -0.056 30.276 30.300 0.053 0.000 1.015 320 R HN 0.945 nan 8.270 nan 0.000 0.498 321 N N -2.855 115.874 118.700 0.049 0.000 3.185 321 N HA 0.152 4.892 4.740 0.000 0.000 0.238 321 N C -2.791 172.743 175.510 0.041 0.000 1.451 321 N CA -1.416 51.661 53.050 0.045 0.000 0.888 321 N CB 1.050 39.560 38.487 0.038 0.000 1.413 321 N HN -0.419 nan 8.380 nan 0.000 0.511 322 P HA -0.190 nan 4.420 nan 0.000 0.216 322 P C 1.036 178.352 177.300 0.026 0.000 1.153 322 P CA 1.726 64.847 63.100 0.035 0.000 0.858 322 P CB 0.197 31.918 31.700 0.035 0.000 0.789 323 K N 0.441 120.856 120.400 0.026 0.000 2.103 323 K HA -0.173 4.147 4.320 0.000 0.000 0.207 323 K C 1.852 178.463 176.600 0.018 0.000 1.048 323 K CA 1.575 57.875 56.287 0.022 0.000 0.930 323 K CB -0.745 31.770 32.500 0.024 0.000 0.716 323 K HN 0.116 nan 8.250 nan 0.000 0.444 324 E N -1.055 119.157 120.200 0.020 0.000 2.478 324 E HA -0.043 4.307 4.350 0.000 0.000 0.198 324 E C 1.295 177.903 176.600 0.013 0.000 1.046 324 E CA 0.469 56.879 56.400 0.016 0.000 0.870 324 E CB 0.051 29.762 29.700 0.019 0.000 0.818 324 E HN 0.424 nan 8.360 nan 0.000 0.527 325 A N 1.050 123.879 122.820 0.014 0.000 2.119 325 A HA -0.036 4.284 4.320 0.000 0.000 0.216 325 A C 1.313 178.897 177.584 0.001 0.000 1.152 325 A CA 0.029 52.072 52.037 0.010 0.000 0.708 325 A CB -0.072 18.936 19.000 0.012 0.000 0.805 325 A HN -0.011 nan 8.150 nan 0.000 0.460 326 R N -0.043 120.458 120.500 0.002 0.000 2.494 326 R HA 0.264 4.604 4.340 0.000 0.000 0.291 326 R C 1.378 177.678 176.300 -0.000 0.000 0.953 326 R CA 1.170 57.269 56.100 -0.002 0.000 1.098 326 R CB -0.598 29.704 30.300 0.004 0.000 0.911 326 R HN 0.898 nan 8.270 nan 0.000 0.407 327 G N 3.930 112.727 108.800 -0.004 0.000 2.304 327 G HA2 -0.388 3.572 3.960 0.000 0.000 0.252 327 G HA3 -0.388 3.572 3.960 0.000 0.000 0.252 327 G C 0.449 175.357 174.900 0.015 0.000 1.014 327 G CA 0.473 45.577 45.100 0.007 0.000 0.619 327 G HN 0.627 nan 8.290 nan 0.000 0.525 328 R N 0.172 120.677 120.500 0.010 0.000 4.739 328 R HA 0.476 4.816 4.340 0.000 0.000 0.203 328 R C -0.081 176.237 176.300 0.030 0.000 2.125 328 R CA 0.547 56.655 56.100 0.015 0.000 1.743 328 R CB 0.192 30.495 30.300 0.006 0.000 1.271 328 R HN 0.323 nan 8.270 nan 0.000 0.746 329 V N 0.435 120.378 119.914 0.048 0.000 3.012 329 V HA 0.312 4.432 4.120 0.000 0.000 0.307 329 V C -1.335 174.846 176.094 0.145 0.000 1.166 329 V CA -0.810 61.544 62.300 0.091 0.000 0.974 329 V CB 2.466 34.326 31.823 0.061 0.000 1.040 329 V HN 0.504 nan 8.190 nan 0.000 0.428 330 E N 4.349 124.658 120.200 0.182 0.000 2.392 330 E HA 0.689 5.039 4.350 0.000 0.000 0.269 330 E C -0.759 175.922 176.600 0.135 0.000 0.924 330 E CA -1.127 55.366 56.400 0.155 0.000 0.784 330 E CB 2.345 32.088 29.700 0.071 0.000 1.292 330 E HN 0.586 nan 8.360 nan 0.000 0.447 331 R N 0.410 120.906 120.500 -0.006 0.000 2.738 331 R HA 0.428 4.768 4.340 0.000 0.000 0.275 331 R C -0.387 175.798 176.300 -0.192 0.000 1.121 331 R CA 0.417 56.355 56.100 -0.270 0.000 1.207 331 R CB 0.489 30.643 30.300 -0.243 0.000 1.141 331 R HN 0.485 nan 8.270 nan 0.000 0.571 332 V N 0.000 119.762 119.914 -0.253 0.000 2.409 332 V HA 0.000 4.120 4.120 0.000 0.000 0.244 332 V CA 0.000 62.211 62.300 -0.148 0.000 1.235 332 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 332 V HN 0.000 nan 8.190 nan 0.000 0.556