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 1fbi_1_Q DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQG PGQGLEWIGE DATA SEQUENCE IDPSDSYPNY NEKFKGKATL TVDKSSSTAY MQLSSLTSED SAVYYcASLY DATA SEQUENCE YYGTSYGVLD YWGQGTSVTV SSAKTTPPSV YPLAPGSAAQ TNSMVTLGcL DATA SEQUENCE VKGYFPEPVT VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSPRPSE DATA SEQUENCE TVTcNVAHPA SSTKVDKKIV P 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 1 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 2 V N 1.519 121.412 119.914 -0.036 0.000 2.610 2 V HA 0.741 4.861 4.120 -0.000 0.000 0.298 2 V C -0.585 175.498 176.094 -0.018 0.000 1.067 2 V CA -0.136 62.067 62.300 -0.161 0.000 0.894 2 V CB 1.201 32.522 31.823 -0.837 0.000 1.015 2 V HN 0.864 nan 8.190 nan 0.000 0.432 3 Q N 4.315 124.115 119.800 0.000 0.000 2.310 3 Q HA 0.805 5.145 4.340 -0.000 0.000 0.270 3 Q C -1.119 174.887 176.000 0.009 0.000 1.025 3 Q CA -0.481 55.336 55.803 0.023 0.000 0.772 3 Q CB 2.179 30.917 28.738 0.000 0.000 1.253 3 Q HN 0.831 nan 8.270 nan 0.000 0.450 4 L N 3.154 124.399 121.223 0.035 0.000 2.417 4 L HA 0.502 4.842 4.340 -0.000 0.000 0.258 4 L C 0.970 177.831 176.870 -0.014 0.000 1.088 4 L CA -0.587 54.254 54.840 0.002 0.000 0.975 4 L CB 0.989 43.061 42.059 0.022 0.000 1.341 4 L HN 0.990 nan 8.230 nan 0.000 0.431 5 Q N 2.849 122.623 119.800 -0.042 0.000 2.337 5 Q HA 0.364 4.704 4.340 -0.000 0.000 0.270 5 Q C -0.485 175.492 176.000 -0.039 0.000 1.002 5 Q CA 0.205 55.988 55.803 -0.032 0.000 0.888 5 Q CB 1.156 29.867 28.738 -0.045 0.000 1.222 5 Q HN 0.657 nan 8.270 nan 0.000 0.400 6 Q N 1.558 121.354 119.800 -0.008 0.000 2.418 6 Q HA 0.521 4.861 4.340 -0.000 0.000 0.282 6 Q C -2.322 173.696 176.000 0.029 0.000 1.044 6 Q CA -1.650 54.155 55.803 0.003 0.000 0.813 6 Q CB 2.385 31.131 28.738 0.013 0.000 1.428 6 Q HN 0.606 nan 8.270 nan 0.000 0.402 7 P HA 0.324 nan 4.420 nan 0.000 0.323 7 P C -0.118 177.213 177.300 0.052 0.000 1.435 7 P CA 0.829 63.958 63.100 0.049 0.000 0.853 7 P CB 0.360 32.099 31.700 0.065 0.000 2.066 8 G N -2.735 106.096 108.800 0.052 0.000 4.264 8 G HA2 0.301 4.261 3.960 -0.000 0.000 0.204 8 G HA3 0.301 4.261 3.960 -0.000 0.000 0.204 8 G C -0.342 174.579 174.900 0.034 0.000 1.003 8 G CA 0.505 45.630 45.100 0.042 0.000 0.998 8 G HN 0.641 nan 8.290 nan 0.000 0.361 9 A N 0.291 123.129 122.820 0.030 0.000 2.309 9 A HA 0.821 5.141 4.320 -0.000 0.000 0.298 9 A C -0.008 177.602 177.584 0.043 0.000 1.165 9 A CA 0.956 53.006 52.037 0.022 0.000 0.821 9 A CB 0.546 19.550 19.000 0.007 0.000 1.102 9 A HN 1.704 nan 8.150 nan 0.000 0.500 10 E N 1.797 122.025 120.200 0.048 0.000 2.522 10 E HA 0.544 4.894 4.350 -0.000 0.000 0.315 10 E C -1.775 174.871 176.600 0.078 0.000 0.917 10 E CA -0.482 55.961 56.400 0.071 0.000 0.796 10 E CB 0.320 30.080 29.700 0.101 0.000 1.323 10 E HN 0.817 nan 8.360 nan 0.000 0.397 11 L N 0.798 122.070 121.223 0.081 0.000 2.362 11 L HA 0.973 5.313 4.340 -0.000 0.000 0.271 11 L C -0.211 176.723 176.870 0.107 0.000 1.002 11 L CA -1.457 53.448 54.840 0.108 0.000 0.818 11 L CB 2.293 44.423 42.059 0.118 0.000 1.298 11 L HN 0.755 nan 8.230 nan 0.000 0.420 12 V N -0.939 119.042 119.914 0.112 0.000 2.924 12 V HA 0.432 4.552 4.120 -0.000 0.000 0.300 12 V C -0.729 175.407 176.094 0.070 0.000 1.227 12 V CA -1.268 61.082 62.300 0.083 0.000 0.954 12 V CB 1.490 33.354 31.823 0.069 0.000 1.055 12 V HN 0.632 nan 8.190 nan 0.000 0.429 13 K N 2.918 123.347 120.400 0.048 0.000 2.489 13 K HA 0.268 4.588 4.320 -0.000 0.000 0.278 13 K C -2.578 174.031 176.600 0.014 0.000 1.000 13 K CA -1.077 55.223 56.287 0.022 0.000 1.012 13 K CB 0.247 32.753 32.500 0.010 0.000 0.903 13 K HN 0.474 nan 8.250 nan 0.000 0.485 14 P HA -0.086 nan 4.420 nan 0.000 0.262 14 P C 0.609 177.905 177.300 -0.006 0.000 1.199 14 P CA 0.978 64.076 63.100 -0.002 0.000 0.763 14 P CB 0.715 32.405 31.700 -0.017 0.000 0.790 15 G N 2.679 111.478 108.800 -0.002 0.000 2.659 15 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.202 15 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.202 15 G C 0.520 175.417 174.900 -0.005 0.000 1.186 15 G CA -0.022 45.073 45.100 -0.007 0.000 0.783 15 G HN 0.768 nan 8.290 nan 0.000 0.521 16 A N 0.447 123.268 122.820 0.001 0.000 2.409 16 A HA 0.694 5.014 4.320 -0.000 0.000 0.246 16 A C 0.779 178.365 177.584 0.004 0.000 1.099 16 A CA 1.566 53.604 52.037 0.003 0.000 0.789 16 A CB 0.244 19.251 19.000 0.011 0.000 1.053 16 A HN 1.310 nan 8.150 nan 0.000 0.503 17 S N -2.037 113.662 115.700 -0.001 0.000 2.689 17 S HA 0.666 5.136 4.470 -0.000 0.000 0.306 17 S C -0.751 173.851 174.600 0.002 0.000 1.104 17 S CA -0.411 57.785 58.200 -0.008 0.000 0.973 17 S CB 1.702 64.884 63.200 -0.029 0.000 1.121 17 S HN 1.312 nan 8.310 nan 0.000 0.523 18 V N 1.224 121.135 119.914 -0.005 0.000 2.876 18 V HA 0.673 4.793 4.120 -0.000 0.000 0.312 18 V C -1.439 174.646 176.094 -0.015 0.000 1.085 18 V CA -0.732 61.576 62.300 0.013 0.000 0.945 18 V CB 1.912 33.766 31.823 0.052 0.000 1.017 18 V HN 0.835 nan 8.190 nan 0.000 0.428 19 K N 6.220 126.627 120.400 0.013 0.000 2.530 19 K HA 0.520 4.840 4.320 -0.000 0.000 0.230 19 K C -1.048 175.621 176.600 0.117 0.000 1.002 19 K CA -0.565 55.730 56.287 0.013 0.000 1.014 19 K CB 0.893 33.380 32.500 -0.022 0.000 1.286 19 K HN 0.744 nan 8.250 nan 0.000 0.480 20 L N 2.383 123.670 121.223 0.106 0.000 2.467 20 L HA 0.170 4.510 4.340 -0.000 0.000 0.270 20 L C 0.354 177.455 176.870 0.385 0.000 1.205 20 L CA 0.245 55.228 54.840 0.239 0.000 0.828 20 L CB 1.163 43.394 42.059 0.286 0.000 1.101 20 L HN 0.712 nan 8.230 nan 0.000 0.479 21 S N 0.627 116.541 115.700 0.357 0.000 2.632 21 S HA 0.674 5.144 4.470 -0.000 0.000 0.289 21 S C -1.057 173.613 174.600 0.117 0.000 1.115 21 S CA -0.889 57.408 58.200 0.162 0.000 0.889 21 S CB 1.990 65.182 63.200 -0.013 0.000 1.116 21 S HN 0.690 nan 8.310 nan 0.000 0.486 22 c N 1.931 120.492 118.600 -0.065 0.000 2.789 22 c HA 0.674 5.244 4.570 -0.000 0.000 0.367 22 c C -0.832 173.120 174.090 -0.230 0.000 1.062 22 c CA -0.492 55.748 56.329 -0.148 0.000 1.297 22 c CB 0.161 42.499 42.510 -0.287 0.000 1.794 22 c HN 1.078 nan 8.230 nan 0.000 0.474 23 K N 3.781 124.052 120.400 -0.215 0.000 2.276 23 K HA 0.740 5.060 4.320 -0.000 0.000 0.283 23 K C -0.036 176.396 176.600 -0.280 0.000 1.044 23 K CA 0.239 56.363 56.287 -0.272 0.000 0.944 23 K CB 1.094 33.481 32.500 -0.188 0.000 1.012 23 K HN 0.851 nan 8.250 nan 0.000 0.472 24 A N 2.671 125.226 122.820 -0.442 0.000 2.340 24 A HA 0.717 5.037 4.320 -0.000 0.000 0.331 24 A C -0.860 176.458 177.584 -0.443 0.000 1.140 24 A CA -0.517 51.274 52.037 -0.410 0.000 0.801 24 A CB 1.427 20.083 19.000 -0.573 0.000 1.234 24 A HN 0.653 nan 8.150 nan 0.000 0.469 25 S N -0.106 115.380 115.700 -0.357 0.000 2.547 25 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 25 S C 0.133 174.614 174.600 -0.197 0.000 1.150 25 S CA 0.729 58.754 58.200 -0.291 0.000 0.850 25 S CB 1.145 64.249 63.200 -0.160 0.000 1.118 25 S HN 2.696 nan 8.310 nan 0.000 0.461 26 G N 1.883 110.598 108.800 -0.142 0.000 2.182 26 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.248 26 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.248 26 G C -0.397 174.569 174.900 0.110 0.000 1.042 26 G CA 1.077 46.163 45.100 -0.025 0.000 0.775 26 G HN 2.077 nan 8.290 nan 0.000 0.501 27 Y N -4.429 115.878 120.300 0.012 0.000 2.889 27 Y HA 0.546 5.096 4.550 -0.000 0.000 0.379 27 Y C -0.213 175.804 175.900 0.195 0.000 1.179 27 Y CA -0.942 57.240 58.100 0.136 0.000 1.178 27 Y CB 0.013 38.577 38.460 0.173 0.000 1.460 27 Y HN 0.324 nan 8.280 nan 0.000 0.472 28 T N 3.257 118.102 114.554 0.485 0.000 2.776 28 T HA 0.153 4.503 4.350 -0.000 0.000 0.292 28 T C -0.601 174.375 174.700 0.461 0.000 0.921 28 T CA -0.013 62.285 62.100 0.331 0.000 1.038 28 T CB -0.440 68.581 68.868 0.255 0.000 0.910 28 T HN 0.494 nan 8.240 nan 0.000 0.536 29 F N 4.197 124.177 119.950 0.050 0.000 2.651 29 F HA 0.279 4.806 4.527 -0.000 0.000 0.367 29 F C 1.118 176.983 175.800 0.108 0.000 1.225 29 F CA 0.161 58.217 58.000 0.093 0.000 1.310 29 F CB -0.591 38.342 39.000 -0.112 0.000 1.724 29 F HN 0.627 nan 8.300 nan 0.000 0.662 30 T N -0.954 113.557 114.554 -0.073 0.000 3.414 30 T HA -0.044 4.306 4.350 -0.000 0.000 0.271 30 T C 1.164 175.751 174.700 -0.188 0.000 0.866 30 T CA 0.375 62.341 62.100 -0.223 0.000 0.784 30 T CB -0.246 68.532 68.868 -0.150 0.000 1.231 30 T HN 0.137 nan 8.240 nan 0.000 0.797 31 S N 1.080 116.728 115.700 -0.086 0.000 2.597 31 S HA 0.431 4.901 4.470 -0.000 0.000 0.224 31 S C -0.669 173.633 174.600 -0.496 0.000 0.955 31 S CA -0.139 57.888 58.200 -0.289 0.000 0.933 31 S CB 0.055 63.060 63.200 -0.325 0.000 0.788 31 S HN 0.472 nan 8.310 nan 0.000 0.488 32 Y N -1.300 118.956 120.300 -0.073 0.000 2.615 32 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 32 Y C -1.169 174.742 175.900 0.019 0.000 1.089 32 Y CA -1.653 56.466 58.100 0.032 0.000 1.049 32 Y CB 0.934 39.434 38.460 0.066 0.000 1.296 32 Y HN 0.112 nan 8.280 nan 0.000 0.470 33 W N 2.305 123.772 121.300 0.279 0.000 2.469 33 W HA 0.651 5.311 4.660 -0.000 0.000 0.320 33 W C -0.173 176.541 176.519 0.325 0.000 1.086 33 W CA -0.553 56.944 57.345 0.254 0.000 1.211 33 W CB 1.129 30.764 29.460 0.291 0.000 1.298 33 W HN 0.247 nan 8.180 nan 0.000 0.525 34 M N 2.668 122.567 119.600 0.498 0.000 2.359 34 M HA 0.391 4.871 4.480 -0.000 0.000 0.322 34 M C -1.159 175.372 176.300 0.385 0.000 1.166 34 M CA -0.176 55.374 55.300 0.416 0.000 1.067 34 M CB 0.617 33.462 32.600 0.407 0.000 1.523 34 M HN 0.432 nan 8.290 nan 0.000 0.467 35 H N 1.002 120.078 119.070 0.011 0.000 2.806 35 H HA 0.547 5.103 4.556 -0.000 0.000 0.367 35 H C -1.910 173.264 175.328 -0.256 0.000 1.136 35 H CA -0.209 55.787 56.048 -0.085 0.000 1.178 35 H CB 1.177 30.857 29.762 -0.137 0.000 1.718 35 H HN 0.706 nan 8.280 nan 0.000 0.540 36 W N 2.664 123.803 121.300 -0.268 0.000 2.554 36 W HA 0.596 5.256 4.660 -0.000 0.000 0.324 36 W C -1.108 175.281 176.519 -0.216 0.000 1.018 36 W CA -0.586 56.640 57.345 -0.199 0.000 1.243 36 W CB 1.428 30.753 29.460 -0.226 0.000 1.345 36 W HN 0.244 nan 8.180 nan 0.000 0.441 37 V N 3.413 123.422 119.914 0.158 0.000 2.495 37 V HA 0.411 4.531 4.120 -0.000 0.000 0.298 37 V C -0.020 176.290 176.094 0.360 0.000 1.031 37 V CA -1.583 60.864 62.300 0.246 0.000 0.871 37 V CB 1.592 33.647 31.823 0.388 0.000 0.988 37 V HN 0.393 nan 8.190 nan 0.000 0.432 38 K N 3.065 123.655 120.400 0.316 0.000 2.143 38 K HA 0.548 4.868 4.320 -0.000 0.000 0.272 38 K C -0.604 176.125 176.600 0.214 0.000 1.001 38 K CA -0.490 55.998 56.287 0.335 0.000 0.915 38 K CB 1.227 33.979 32.500 0.420 0.000 1.047 38 K HN 0.713 nan 8.250 nan 0.000 0.458 39 Q N 2.593 122.403 119.800 0.017 0.000 2.353 39 Q HA 0.511 4.851 4.340 -0.000 0.000 0.268 39 Q C -0.413 175.569 176.000 -0.030 0.000 1.045 39 Q CA 0.382 56.214 55.803 0.047 0.000 0.811 39 Q CB 1.853 30.628 28.738 0.061 0.000 1.305 39 Q HN 0.879 nan 8.270 nan 0.000 0.447 40 G N 3.909 112.733 108.800 0.040 0.000 2.698 40 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.233 40 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.233 40 G C -1.553 173.357 174.900 0.018 0.000 1.352 40 G CA -0.297 44.814 45.100 0.019 0.000 0.879 40 G HN 0.635 nan 8.290 nan 0.000 0.567 41 P HA -0.036 nan 4.420 nan 0.000 0.212 41 P C 1.392 178.706 177.300 0.023 0.000 1.178 41 P CA 3.005 66.112 63.100 0.011 0.000 0.915 41 P CB -0.226 31.484 31.700 0.018 0.000 0.788 42 G N -2.514 106.305 108.800 0.031 0.000 3.839 42 G HA2 0.430 4.390 3.960 -0.000 0.000 0.286 42 G HA3 0.430 4.390 3.960 -0.000 0.000 0.286 42 G C 0.616 175.540 174.900 0.040 0.000 1.005 42 G CA 0.302 45.422 45.100 0.033 0.000 0.824 42 G HN 0.650 nan 8.290 nan 0.000 0.489 43 Q N -0.273 119.558 119.800 0.051 0.000 2.527 43 Q HA 0.824 5.164 4.340 -0.000 0.000 0.220 43 Q C 0.770 176.817 176.000 0.078 0.000 1.014 43 Q CA -0.366 55.474 55.803 0.062 0.000 0.978 43 Q CB -0.047 28.732 28.738 0.069 0.000 1.245 43 Q HN 0.669 nan 8.270 nan 0.000 0.513 44 G N -0.875 107.978 108.800 0.089 0.000 2.651 44 G HA2 0.493 4.453 3.960 -0.000 0.000 0.260 44 G HA3 0.493 4.453 3.960 -0.000 0.000 0.260 44 G C -0.024 174.965 174.900 0.149 0.000 1.216 44 G CA -0.539 44.625 45.100 0.106 0.000 0.913 44 G HN 0.671 nan 8.290 nan 0.000 0.535 45 L N 0.148 121.478 121.223 0.178 0.000 2.418 45 L HA 0.414 4.754 4.340 -0.000 0.000 0.265 45 L C 0.471 177.500 176.870 0.265 0.000 1.143 45 L CA -0.200 54.790 54.840 0.249 0.000 0.809 45 L CB 0.948 43.189 42.059 0.303 0.000 1.124 45 L HN 0.709 nan 8.230 nan 0.000 0.456 46 E N 1.073 121.455 120.200 0.304 0.000 2.290 46 E HA 0.137 4.487 4.350 -0.000 0.000 0.274 46 E C -1.710 175.097 176.600 0.344 0.000 0.889 46 E CA -0.872 55.727 56.400 0.330 0.000 0.760 46 E CB 1.114 31.017 29.700 0.337 0.000 1.206 46 E HN 0.460 nan 8.360 nan 0.000 0.419 47 W N 4.757 126.155 121.300 0.164 0.000 2.489 47 W HA 0.133 4.793 4.660 -0.000 0.000 0.327 47 W C 0.243 176.763 176.519 0.001 0.000 1.436 47 W CA 0.159 57.575 57.345 0.120 0.000 1.315 47 W CB 0.406 29.947 29.460 0.136 0.000 1.373 47 W HN 0.681 nan 8.180 nan 0.000 0.557 48 I N 4.170 124.536 120.570 -0.340 0.000 2.499 48 I HA 0.229 4.399 4.170 -0.000 0.000 0.243 48 I C 1.532 177.327 176.117 -0.537 0.000 1.085 48 I CA 0.988 61.867 61.300 -0.703 0.000 1.422 48 I CB -0.468 37.024 38.000 -0.848 0.000 1.165 48 I HN 0.516 nan 8.210 nan 0.000 0.440 49 G N -0.180 108.138 108.800 -0.803 0.000 2.846 49 G HA2 0.511 4.471 3.960 -0.000 0.000 0.299 49 G HA3 0.511 4.471 3.960 -0.000 0.000 0.299 49 G C -1.587 172.611 174.900 -1.171 0.000 1.242 49 G CA -0.161 44.484 45.100 -0.758 0.000 0.800 49 G HN 0.125 nan 8.290 nan 0.000 0.538 50 E N -0.987 118.873 120.200 -0.566 0.000 2.481 50 E HA 0.409 4.759 4.350 -0.000 0.000 0.301 50 E C -2.214 174.378 176.600 -0.012 0.000 0.948 50 E CA -0.627 55.510 56.400 -0.438 0.000 0.804 50 E CB 2.374 31.888 29.700 -0.309 0.000 1.265 50 E HN 0.460 nan 8.360 nan 0.000 0.406 51 I N 2.744 123.411 120.570 0.162 0.000 2.846 51 I HA 0.503 4.673 4.170 -0.000 0.000 0.307 51 I C -1.513 174.735 176.117 0.218 0.000 1.053 51 I CA -0.545 60.871 61.300 0.194 0.000 1.050 51 I CB 2.101 40.195 38.000 0.156 0.000 1.239 51 I HN 0.586 nan 8.210 nan 0.000 0.439 52 D N 5.936 126.315 120.400 -0.034 0.000 2.549 52 D HA 0.515 5.154 4.640 -0.000 0.000 0.251 52 D C -2.332 173.776 176.300 -0.321 0.000 1.153 52 D CA -1.902 51.825 54.000 -0.455 0.000 0.861 52 D CB 2.428 42.655 40.800 -0.954 0.000 1.207 52 D HN 0.183 nan 8.370 nan 0.000 0.543 53 P HA -0.152 nan 4.420 nan 0.000 0.214 53 P C 1.384 178.514 177.300 -0.284 0.000 1.162 53 P CA 1.267 64.122 63.100 -0.408 0.000 0.879 53 P CB 0.045 31.246 31.700 -0.832 0.000 0.786 54 S N -1.450 114.060 115.700 -0.316 0.000 2.441 54 S HA -0.225 4.245 4.470 -0.000 0.000 0.242 54 S C 1.370 175.864 174.600 -0.176 0.000 1.018 54 S CA 2.131 60.193 58.200 -0.230 0.000 0.988 54 S CB -0.921 62.126 63.200 -0.254 0.000 0.778 54 S HN 0.122 nan 8.310 nan 0.000 0.498 55 D N -0.718 119.574 120.400 -0.178 0.000 2.567 55 D HA 0.189 4.829 4.640 -0.000 0.000 0.268 55 D C 0.104 176.384 176.300 -0.032 0.000 1.448 55 D CA 0.418 54.354 54.000 -0.107 0.000 0.811 55 D CB 0.203 40.918 40.800 -0.142 0.000 1.192 55 D HN 0.128 nan 8.370 nan 0.000 0.488 56 S N 0.417 116.091 115.700 -0.044 0.000 3.549 56 S HA -0.295 4.175 4.470 -0.000 0.000 0.366 56 S C -0.482 174.168 174.600 0.084 0.000 1.012 56 S CA 0.118 58.325 58.200 0.012 0.000 1.141 56 S CB -1.639 61.576 63.200 0.026 0.000 0.910 56 S HN 0.462 nan 8.310 nan 0.000 0.471 57 Y N 2.796 123.043 120.300 -0.088 0.000 2.425 57 Y HA 0.503 5.053 4.550 -0.000 0.000 0.347 57 Y C -1.769 174.141 175.900 0.017 0.000 0.976 57 Y CA -2.127 55.956 58.100 -0.028 0.000 1.190 57 Y CB 1.080 39.544 38.460 0.007 0.000 1.136 57 Y HN 0.211 nan 8.280 nan 0.000 0.517 58 P HA 0.243 nan 4.420 nan 0.000 0.280 58 P C -1.087 175.831 177.300 -0.637 0.000 1.272 58 P CA -0.526 62.285 63.100 -0.483 0.000 0.819 58 P CB 1.636 32.936 31.700 -0.667 0.000 1.122 59 N N 0.633 118.983 118.700 -0.584 0.000 2.946 59 N HA 0.130 4.870 4.740 -0.000 0.000 0.213 59 N C -1.101 174.337 175.510 -0.120 0.000 1.440 59 N CA -0.136 52.725 53.050 -0.315 0.000 0.745 59 N CB 0.221 38.682 38.487 -0.044 0.000 1.471 59 N HN 0.227 nan 8.380 nan 0.000 0.569 60 Y N 0.402 120.722 120.300 0.032 0.000 2.357 60 Y HA 0.184 4.734 4.550 -0.000 0.000 0.340 60 Y C 1.402 177.440 175.900 0.229 0.000 1.260 60 Y CA -0.539 57.608 58.100 0.078 0.000 1.425 60 Y CB 0.325 38.808 38.460 0.038 0.000 1.326 60 Y HN 0.259 nan 8.280 nan 0.000 0.580 61 N N 2.212 121.203 118.700 0.486 0.000 2.458 61 N HA -0.041 4.699 4.740 -0.000 0.000 0.270 61 N C 0.741 176.465 175.510 0.357 0.000 1.102 61 N CA 0.087 53.420 53.050 0.471 0.000 0.967 61 N CB 0.695 39.524 38.487 0.570 0.000 1.078 61 N HN 0.670 nan 8.380 nan 0.000 0.471 62 E N 3.260 123.607 120.200 0.246 0.000 2.233 62 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 62 E C 0.891 177.568 176.600 0.128 0.000 1.004 62 E CA 1.264 57.763 56.400 0.166 0.000 0.819 62 E CB 0.238 30.006 29.700 0.112 0.000 0.738 62 E HN 0.653 nan 8.360 nan 0.000 0.478 63 K N -0.426 120.064 120.400 0.150 0.000 2.057 63 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 63 K C 1.081 177.628 176.600 -0.089 0.000 1.050 63 K CA 0.618 56.919 56.287 0.024 0.000 0.935 63 K CB -0.108 32.408 32.500 0.026 0.000 0.715 63 K HN 0.028 nan 8.250 nan 0.000 0.439 64 F N 2.319 122.297 119.950 0.046 0.000 2.859 64 F HA 0.077 4.604 4.527 -0.000 0.000 0.315 64 F C 1.275 177.018 175.800 -0.095 0.000 1.207 64 F CA 0.113 58.096 58.000 -0.029 0.000 1.370 64 F CB -0.298 38.677 39.000 -0.042 0.000 1.314 64 F HN -0.059 nan 8.300 nan 0.000 0.555 65 K N 0.504 120.912 120.400 0.013 0.000 1.980 65 K HA -0.156 4.164 4.320 -0.000 0.000 0.229 65 K C 2.140 178.688 176.600 -0.087 0.000 1.026 65 K CA 1.505 57.787 56.287 -0.009 0.000 1.055 65 K CB -0.776 31.717 32.500 -0.012 0.000 0.741 65 K HN 0.453 nan 8.250 nan 0.000 0.448 66 G N 0.177 108.927 108.800 -0.083 0.000 3.026 66 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.208 66 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.208 66 G C 1.012 175.842 174.900 -0.117 0.000 1.169 66 G CA 0.205 45.245 45.100 -0.100 0.000 0.788 66 G HN 0.177 nan 8.290 nan 0.000 0.533 67 K N 0.227 120.560 120.400 -0.112 0.000 2.323 67 K HA 0.396 4.716 4.320 -0.000 0.000 0.197 67 K C 0.837 177.379 176.600 -0.098 0.000 1.043 67 K CA 0.483 56.725 56.287 -0.075 0.000 0.997 67 K CB 0.747 33.218 32.500 -0.048 0.000 0.807 67 K HN 0.177 nan 8.250 nan 0.000 0.497 68 A N 0.543 123.237 122.820 -0.210 0.000 2.311 68 A HA 0.513 4.833 4.320 -0.000 0.000 0.306 68 A C -0.862 176.295 177.584 -0.711 0.000 1.189 68 A CA -0.543 51.254 52.037 -0.400 0.000 0.791 68 A CB 0.905 19.692 19.000 -0.356 0.000 1.172 68 A HN 0.018 nan 8.150 nan 0.000 0.481 69 T N 4.720 119.008 114.554 -0.444 0.000 3.053 69 T HA 0.317 4.667 4.350 -0.000 0.000 0.363 69 T C -0.166 174.452 174.700 -0.138 0.000 1.239 69 T CA -0.306 61.628 62.100 -0.277 0.000 1.071 69 T CB -0.109 68.654 68.868 -0.175 0.000 1.089 69 T HN 0.467 nan 8.240 nan 0.000 0.527 70 L N 4.697 125.986 121.223 0.111 0.000 2.410 70 L HA 0.458 4.798 4.340 -0.000 0.000 0.273 70 L C 1.132 178.032 176.870 0.051 0.000 1.152 70 L CA 0.462 55.321 54.840 0.032 0.000 0.855 70 L CB 0.230 42.361 42.059 0.121 0.000 1.129 70 L HN 0.758 nan 8.230 nan 0.000 0.463 71 T N 0.622 115.210 114.554 0.057 0.000 2.754 71 T HA 0.762 5.112 4.350 -0.000 0.000 0.296 71 T C -0.660 174.212 174.700 0.287 0.000 1.205 71 T CA -0.759 61.419 62.100 0.130 0.000 1.009 71 T CB 2.182 71.089 68.868 0.064 0.000 1.368 71 T HN 0.378 nan 8.240 nan 0.000 0.509 72 V N -0.358 119.748 119.914 0.320 0.000 3.204 72 V HA 0.690 4.810 4.120 -0.000 0.000 0.298 72 V C -2.208 174.117 176.094 0.384 0.000 1.328 72 V CA -0.708 61.835 62.300 0.405 0.000 1.035 72 V CB 2.386 34.370 31.823 0.268 0.000 1.095 72 V HN 1.185 nan 8.190 nan 0.000 0.442 73 D N 3.659 124.313 120.400 0.425 0.000 2.404 73 D HA 0.540 5.180 4.640 -0.000 0.000 0.267 73 D C 0.916 177.390 176.300 0.291 0.000 1.194 73 D CA 0.374 54.571 54.000 0.327 0.000 0.910 73 D CB 1.728 42.748 40.800 0.367 0.000 1.090 73 D HN 0.850 nan 8.370 nan 0.000 0.511 74 K N 1.501 122.040 120.400 0.231 0.000 2.127 74 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 74 K C 2.059 178.757 176.600 0.163 0.000 1.047 74 K CA 2.270 58.674 56.287 0.196 0.000 0.927 74 K CB -1.340 31.208 32.500 0.079 0.000 0.716 74 K HN 0.521 nan 8.250 nan 0.000 0.450 75 S N -0.044 115.728 115.700 0.120 0.000 2.402 75 S HA 0.231 4.701 4.470 -0.000 0.000 0.229 75 S C 2.434 177.072 174.600 0.064 0.000 1.021 75 S CA 1.986 60.234 58.200 0.080 0.000 0.974 75 S CB -0.364 62.876 63.200 0.066 0.000 0.800 75 S HN 0.944 nan 8.310 nan 0.000 0.484 76 S N -0.238 115.504 115.700 0.071 0.000 2.540 76 S HA 0.542 5.012 4.470 -0.000 0.000 0.218 76 S C 0.884 175.434 174.600 -0.083 0.000 0.977 76 S CA 0.772 58.976 58.200 0.007 0.000 0.918 76 S CB -0.178 63.035 63.200 0.020 0.000 0.806 76 S HN 0.599 nan 8.310 nan 0.000 0.496 77 S N 1.451 117.129 115.700 -0.037 0.000 3.614 77 S HA -0.107 4.363 4.470 -0.000 0.000 0.360 77 S C -0.001 174.080 174.600 -0.865 0.000 1.023 77 S CA 0.908 58.909 58.200 -0.332 0.000 1.114 77 S CB -2.065 60.955 63.200 -0.300 0.000 0.907 77 S HN 0.812 nan 8.310 nan 0.000 0.470 78 T N 0.807 115.061 114.554 -0.500 0.000 2.861 78 T HA 0.760 5.110 4.350 -0.000 0.000 0.287 78 T C 0.048 174.595 174.700 -0.254 0.000 1.003 78 T CA -0.049 61.756 62.100 -0.491 0.000 0.977 78 T CB 2.022 70.645 68.868 -0.409 0.000 0.996 78 T HN 0.516 nan 8.240 nan 0.000 0.448 79 A N 2.380 125.114 122.820 -0.142 0.000 2.269 79 A HA 0.927 5.247 4.320 -0.000 0.000 0.319 79 A C -1.385 176.261 177.584 0.103 0.000 1.110 79 A CA -0.609 51.574 52.037 0.242 0.000 0.847 79 A CB 0.654 19.956 19.000 0.505 0.000 1.161 79 A HN 0.820 nan 8.150 nan 0.000 0.497 80 Y N -1.232 119.297 120.300 0.381 0.000 2.705 80 Y HA 0.757 5.307 4.550 -0.000 0.000 0.332 80 Y C -0.167 175.433 175.900 -0.500 0.000 1.157 80 Y CA -0.714 57.464 58.100 0.129 0.000 1.091 80 Y CB 2.149 40.620 38.460 0.018 0.000 1.301 80 Y HN 0.800 nan 8.280 nan 0.000 0.488 81 M N 1.236 120.535 119.600 -0.500 0.000 2.414 81 M HA 0.334 4.814 4.480 -0.000 0.000 0.287 81 M C -2.335 173.717 176.300 -0.413 0.000 1.181 81 M CA -0.311 54.492 55.300 -0.830 0.000 0.933 81 M CB 2.491 34.128 32.600 -1.605 0.000 1.732 81 M HN 0.695 nan 8.290 nan 0.000 0.486 82 Q N 4.524 124.115 119.800 -0.347 0.000 2.397 82 Q HA 0.373 4.713 4.340 -0.000 0.000 0.260 82 Q C -1.822 174.047 176.000 -0.217 0.000 1.002 82 Q CA -0.659 55.008 55.803 -0.226 0.000 0.716 82 Q CB 1.397 30.032 28.738 -0.172 0.000 1.258 82 Q HN 0.706 nan 8.270 nan 0.000 0.477 83 L N 2.207 123.313 121.223 -0.194 0.000 2.380 83 L HA 0.415 4.755 4.340 -0.000 0.000 0.273 83 L C 0.028 176.848 176.870 -0.083 0.000 1.138 83 L CA 0.441 55.196 54.840 -0.140 0.000 0.832 83 L CB 1.327 43.318 42.059 -0.114 0.000 1.124 83 L HN 0.589 nan 8.230 nan 0.000 0.454 84 S N 1.254 116.913 115.700 -0.070 0.000 2.536 84 S HA 0.646 5.116 4.470 -0.000 0.000 0.298 84 S C 0.448 175.027 174.600 -0.035 0.000 1.083 84 S CA -0.023 58.145 58.200 -0.054 0.000 0.995 84 S CB 1.653 64.812 63.200 -0.068 0.000 1.058 84 S HN 0.858 nan 8.310 nan 0.000 0.488 85 S N 1.992 117.677 115.700 -0.025 0.000 3.697 85 S HA -0.111 4.359 4.470 -0.000 0.000 0.388 85 S C 0.219 174.814 174.600 -0.007 0.000 0.941 85 S CA 0.013 58.202 58.200 -0.018 0.000 1.247 85 S CB -1.718 61.467 63.200 -0.025 0.000 0.904 85 S HN 0.505 nan 8.310 nan 0.000 0.518 86 L N 1.745 122.972 121.223 0.007 0.000 2.506 86 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 86 L C 1.335 178.217 176.870 0.019 0.000 1.228 86 L CA 1.607 56.462 54.840 0.026 0.000 0.850 86 L CB 0.155 42.241 42.059 0.045 0.000 1.110 86 L HN 1.025 nan 8.230 nan 0.000 0.496 87 T N -2.654 111.917 114.554 0.027 0.000 2.812 87 T HA 0.308 4.658 4.350 -0.000 0.000 0.294 87 T C 0.961 175.675 174.700 0.023 0.000 1.159 87 T CA -0.051 62.058 62.100 0.014 0.000 1.008 87 T CB 1.260 70.129 68.868 0.003 0.000 1.289 87 T HN 0.493 nan 8.240 nan 0.000 0.514 88 S N -0.604 115.100 115.700 0.008 0.000 2.440 88 S HA -0.046 4.424 4.470 -0.000 0.000 0.238 88 S C 1.922 176.533 174.600 0.019 0.000 1.010 88 S CA 1.438 59.642 58.200 0.008 0.000 0.972 88 S CB -1.149 62.045 63.200 -0.010 0.000 0.774 88 S HN 1.075 nan 8.310 nan 0.000 0.501 89 E N 0.929 121.142 120.200 0.021 0.000 2.385 89 E HA 0.157 4.507 4.350 -0.000 0.000 0.194 89 E C 1.301 177.934 176.600 0.055 0.000 1.013 89 E CA 0.921 57.338 56.400 0.028 0.000 0.866 89 E CB -1.422 28.286 29.700 0.014 0.000 0.832 89 E HN 0.960 nan 8.360 nan 0.000 0.500 90 D N 0.163 120.606 120.400 0.072 0.000 2.336 90 D HA 0.340 4.979 4.640 -0.000 0.000 0.228 90 D C 0.580 176.977 176.300 0.160 0.000 1.120 90 D CA 0.371 54.454 54.000 0.138 0.000 0.839 90 D CB 0.024 40.901 40.800 0.128 0.000 0.932 90 D HN 0.284 nan 8.370 nan 0.000 0.509 91 S N -0.294 115.453 115.700 0.079 0.000 2.438 91 S HA 0.793 5.263 4.470 -0.000 0.000 0.293 91 S C 0.035 174.594 174.600 -0.067 0.000 1.141 91 S CA 0.098 58.316 58.200 0.031 0.000 1.080 91 S CB 1.345 64.570 63.200 0.042 0.000 0.978 91 S HN 0.999 nan 8.310 nan 0.000 0.479 92 A N 2.744 125.426 122.820 -0.231 0.000 2.428 92 A HA 0.634 4.954 4.320 -0.000 0.000 0.304 92 A C -1.695 175.565 177.584 -0.539 0.000 1.085 92 A CA -0.670 51.162 52.037 -0.342 0.000 0.605 92 A CB 0.414 19.217 19.000 -0.328 0.000 1.393 92 A HN 0.534 nan 8.150 nan 0.000 0.541 93 V N 1.253 120.868 119.914 -0.497 0.000 2.350 93 V HA 0.431 4.551 4.120 -0.000 0.000 0.276 93 V C -1.358 174.333 176.094 -0.672 0.000 1.028 93 V CA -0.148 61.827 62.300 -0.541 0.000 0.860 93 V CB 0.225 31.736 31.823 -0.521 0.000 0.990 93 V HN 0.579 nan 8.190 nan 0.000 0.453 94 Y N 4.926 125.094 120.300 -0.220 0.000 2.404 94 Y HA 0.540 5.090 4.550 -0.000 0.000 0.344 94 Y C -0.023 175.812 175.900 -0.109 0.000 0.970 94 Y CA -1.002 57.056 58.100 -0.070 0.000 1.180 94 Y CB 0.383 38.931 38.460 0.146 0.000 1.138 94 Y HN 0.517 nan 8.280 nan 0.000 0.510 95 Y N 1.522 121.989 120.300 0.278 0.000 2.335 95 Y HA 0.473 5.023 4.550 -0.000 0.000 0.323 95 Y C 0.216 176.037 175.900 -0.132 0.000 1.224 95 Y CA -1.533 56.661 58.100 0.158 0.000 1.241 95 Y CB 1.351 40.052 38.460 0.403 0.000 1.235 95 Y HN 0.604 nan 8.280 nan 0.000 0.492 96 c N 2.834 121.356 118.600 -0.130 0.000 2.381 96 c HA 0.969 5.539 4.570 -0.000 0.000 0.328 96 c C -0.482 173.377 174.090 -0.384 0.000 1.190 96 c CA -0.189 55.779 56.329 -0.602 0.000 1.369 96 c CB -1.157 40.750 42.510 -1.005 0.000 2.029 96 c HN 0.983 nan 8.230 nan 0.000 0.448 97 A N 4.462 127.006 122.820 -0.460 0.000 2.504 97 A HA 1.009 5.329 4.320 -0.000 0.000 0.285 97 A C -0.559 176.884 177.584 -0.234 0.000 1.261 97 A CA -0.410 51.371 52.037 -0.426 0.000 0.741 97 A CB 1.685 20.086 19.000 -0.997 0.000 1.327 97 A HN 0.991 nan 8.150 nan 0.000 0.441 98 S N -1.228 114.370 115.700 -0.170 0.000 2.618 98 S HA 0.620 5.090 4.470 -0.000 0.000 0.277 98 S C -1.468 173.118 174.600 -0.023 0.000 1.138 98 S CA -0.439 57.749 58.200 -0.020 0.000 0.844 98 S CB 1.525 64.742 63.200 0.028 0.000 1.127 98 S HN 0.746 nan 8.310 nan 0.000 0.474 99 L N 2.310 123.580 121.223 0.080 0.000 2.264 99 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 99 L C -0.750 176.293 176.870 0.288 0.000 1.044 99 L CA 0.013 54.941 54.840 0.148 0.000 0.807 99 L CB 0.816 42.948 42.059 0.121 0.000 1.192 99 L HN 0.888 nan 8.230 nan 0.000 0.425 100 Y N 3.469 123.847 120.300 0.131 0.000 3.147 100 Y HA 0.016 4.566 4.550 -0.000 0.000 0.153 100 Y C 1.264 177.318 175.900 0.257 0.000 0.875 100 Y CA 0.506 58.603 58.100 -0.004 0.000 1.849 100 Y CB -0.338 37.890 38.460 -0.387 0.000 1.322 100 Y HN 0.547 nan 8.280 nan 0.000 0.348 101 Y N 0.641 121.286 120.300 0.575 0.000 2.241 101 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 101 Y C -0.373 175.538 175.900 0.018 0.000 1.166 101 Y CA 1.351 59.615 58.100 0.274 0.000 1.203 101 Y CB -0.419 38.125 38.460 0.139 0.000 0.977 101 Y HN 0.140 nan 8.280 nan 0.000 0.529 102 Y N -0.213 120.311 120.300 0.374 0.000 2.419 102 Y HA 0.501 5.051 4.550 -0.000 0.000 0.328 102 Y C 0.966 177.006 175.900 0.234 0.000 1.162 102 Y CA -1.236 57.047 58.100 0.306 0.000 1.174 102 Y CB 0.566 39.212 38.460 0.311 0.000 1.228 102 Y HN -0.037 nan 8.280 nan 0.000 0.473 103 G N 0.260 109.287 108.800 0.379 0.000 2.432 103 G HA2 0.199 4.159 3.960 -0.000 0.000 0.239 103 G HA3 0.199 4.159 3.960 -0.000 0.000 0.239 103 G C 0.899 175.899 174.900 0.167 0.000 1.291 103 G CA 0.018 45.233 45.100 0.193 0.000 0.863 103 G HN 0.846 nan 8.290 nan 0.000 0.560 104 T N -0.009 114.595 114.554 0.083 0.000 2.737 104 T HA -0.299 4.051 4.350 -0.000 0.000 0.269 104 T C 2.633 177.321 174.700 -0.021 0.000 1.040 104 T CA 2.060 64.181 62.100 0.036 0.000 1.142 104 T CB -0.601 68.254 68.868 -0.022 0.000 0.861 104 T HN 0.806 nan 8.240 nan 0.000 0.456 105 S N 1.052 116.688 115.700 -0.107 0.000 2.420 105 S HA -0.192 4.278 4.470 -0.000 0.000 0.237 105 S C 1.760 176.276 174.600 -0.140 0.000 1.023 105 S CA 0.966 59.057 58.200 -0.181 0.000 0.991 105 S CB -1.046 61.977 63.200 -0.295 0.000 0.792 105 S HN 0.574 nan 8.310 nan 0.000 0.488 106 Y N 2.305 122.625 120.300 0.034 0.000 2.509 106 Y HA 0.269 4.819 4.550 -0.000 0.000 0.293 106 Y C 2.217 178.117 175.900 -0.000 0.000 1.133 106 Y CA -0.401 57.717 58.100 0.031 0.000 1.283 106 Y CB -1.048 37.459 38.460 0.078 0.000 1.001 106 Y HN 0.443 nan 8.280 nan 0.000 0.555 107 G N 0.359 109.234 108.800 0.125 0.000 2.258 107 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.274 107 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.274 107 G C 0.004 174.930 174.900 0.044 0.000 1.021 107 G CA 0.383 45.512 45.100 0.050 0.000 0.798 107 G HN 0.176 nan 8.290 nan 0.000 0.507 108 V N 0.741 120.692 119.914 0.063 0.000 2.455 108 V HA 0.395 4.515 4.120 -0.000 0.000 0.273 108 V C 0.503 176.596 176.094 -0.003 0.000 1.045 108 V CA -0.387 61.908 62.300 -0.009 0.000 0.976 108 V CB 1.306 33.035 31.823 -0.156 0.000 0.993 108 V HN 0.263 nan 8.190 nan 0.000 0.475 109 L N 6.790 128.017 121.223 0.007 0.000 2.287 109 L HA 0.388 4.728 4.340 -0.000 0.000 0.280 109 L C 0.098 177.010 176.870 0.070 0.000 1.055 109 L CA -0.275 54.527 54.840 -0.063 0.000 0.863 109 L CB 0.574 42.518 42.059 -0.192 0.000 1.245 109 L HN 0.789 nan 8.230 nan 0.000 0.432 110 D N 0.529 120.976 120.400 0.080 0.000 2.385 110 D HA 0.472 5.112 4.640 -0.000 0.000 0.254 110 D C -0.820 175.602 176.300 0.203 0.000 1.053 110 D CA -0.752 53.344 54.000 0.159 0.000 0.992 110 D CB 0.361 41.269 40.800 0.180 0.000 1.145 110 D HN 0.205 nan 8.370 nan 0.000 0.523 111 Y N -1.596 118.760 120.300 0.095 0.000 2.900 111 Y HA -0.166 4.384 4.550 -0.000 0.000 0.132 111 Y C -0.705 175.216 175.900 0.036 0.000 1.815 111 Y CA 0.134 58.253 58.100 0.031 0.000 1.009 111 Y CB -1.216 37.176 38.460 -0.113 0.000 1.622 111 Y HN 0.372 nan 8.280 nan 0.000 0.332 112 W N 0.920 122.224 121.300 0.007 0.000 2.225 112 W HA 0.710 5.370 4.660 -0.000 0.000 0.377 112 W C 0.677 177.183 176.519 -0.021 0.000 1.418 112 W CA -0.096 57.225 57.345 -0.040 0.000 1.562 112 W CB 1.161 30.538 29.460 -0.139 0.000 1.297 112 W HN 0.543 nan 8.180 nan 0.000 0.686 113 G N 0.145 109.088 108.800 0.238 0.000 2.740 113 G HA2 0.391 4.351 3.960 -0.000 0.000 0.296 113 G HA3 0.391 4.351 3.960 -0.000 0.000 0.296 113 G C -0.381 174.638 174.900 0.199 0.000 1.439 113 G CA -0.458 44.729 45.100 0.145 0.000 1.066 113 G HN 0.386 nan 8.290 nan 0.000 0.527 114 Q N 0.638 120.531 119.800 0.155 0.000 2.755 114 Q HA -0.202 4.138 4.340 -0.000 0.000 0.292 114 Q C 1.438 177.657 176.000 0.365 0.000 1.270 114 Q CA 3.593 59.505 55.803 0.182 0.000 1.027 114 Q CB -1.037 27.769 28.738 0.113 0.000 0.943 114 Q HN 2.527 nan 8.270 nan 0.000 0.713 115 G N -1.462 107.531 108.800 0.322 0.000 3.445 115 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 115 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 115 G C -0.481 174.436 174.900 0.028 0.000 1.113 115 G CA -0.194 45.044 45.100 0.229 0.000 0.974 115 G HN 0.368 nan 8.290 nan 0.000 0.492 116 T N 2.395 116.969 114.554 0.033 0.000 2.897 116 T HA 0.604 4.954 4.350 -0.000 0.000 0.294 116 T C 0.828 175.519 174.700 -0.016 0.000 1.004 116 T CA 0.212 62.342 62.100 0.050 0.000 1.106 116 T CB 1.136 70.082 68.868 0.129 0.000 0.949 116 T HN 0.696 nan 8.240 nan 0.000 0.520 117 S N 2.026 117.718 115.700 -0.014 0.000 2.480 117 S HA 0.520 4.990 4.470 -0.000 0.000 0.286 117 S C -0.322 174.283 174.600 0.008 0.000 1.180 117 S CA -0.780 57.390 58.200 -0.049 0.000 1.075 117 S CB 0.984 64.161 63.200 -0.038 0.000 0.996 117 S HN 0.471 nan 8.310 nan 0.000 0.487 118 V N 3.465 123.376 119.914 -0.005 0.000 2.409 118 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 118 V C -0.105 176.027 176.094 0.062 0.000 1.020 118 V CA -0.609 61.735 62.300 0.074 0.000 0.848 118 V CB 1.678 33.610 31.823 0.182 0.000 0.990 118 V HN 0.879 nan 8.190 nan 0.000 0.430 119 T N 4.307 118.916 114.554 0.091 0.000 2.786 119 T HA 0.552 4.902 4.350 -0.000 0.000 0.283 119 T C -0.358 174.426 174.700 0.140 0.000 0.992 119 T CA -0.401 61.770 62.100 0.119 0.000 0.954 119 T CB 1.625 70.587 68.868 0.155 0.000 0.934 119 T HN 0.346 nan 8.240 nan 0.000 0.440 120 V N 2.808 122.792 119.914 0.115 0.000 2.370 120 V HA 0.879 4.999 4.120 -0.000 0.000 0.283 120 V C 0.340 176.475 176.094 0.069 0.000 1.023 120 V CA -0.337 62.019 62.300 0.094 0.000 0.857 120 V CB 0.565 32.427 31.823 0.065 0.000 0.985 120 V HN 1.216 nan 8.190 nan 0.000 0.443 121 S N 2.276 118.011 115.700 0.058 0.000 2.558 121 S HA 0.697 5.167 4.470 -0.000 0.000 0.277 121 S C 0.454 174.975 174.600 -0.132 0.000 1.143 121 S CA 0.122 58.278 58.200 -0.074 0.000 0.865 121 S CB 1.140 64.240 63.200 -0.167 0.000 1.102 121 S HN 0.925 nan 8.310 nan 0.000 0.454 122 S N 0.152 115.740 115.700 -0.187 0.000 2.593 122 S HA 0.661 5.131 4.470 -0.000 0.000 0.217 122 S C 0.966 175.422 174.600 -0.240 0.000 0.966 122 S CA 0.734 58.839 58.200 -0.157 0.000 0.914 122 S CB -0.336 62.795 63.200 -0.115 0.000 0.776 122 S HN 1.889 nan 8.310 nan 0.000 0.523 123 A N 0.726 123.253 122.820 -0.488 0.000 2.371 123 A HA 0.658 4.978 4.320 -0.000 0.000 0.257 123 A C 0.584 177.927 177.584 -0.401 0.000 1.089 123 A CA 0.238 51.894 52.037 -0.636 0.000 0.794 123 A CB 0.167 18.411 19.000 -1.260 0.000 1.029 123 A HN 0.748 nan 8.150 nan 0.000 0.488 124 K N 0.186 120.509 120.400 -0.128 0.000 2.303 124 K HA 0.686 5.006 4.320 -0.000 0.000 0.233 124 K C 0.274 177.018 176.600 0.240 0.000 1.046 124 K CA -0.020 56.321 56.287 0.091 0.000 0.895 124 K CB -0.262 32.265 32.500 0.045 0.000 1.220 124 K HN 1.152 nan 8.250 nan 0.000 0.470 125 T N 1.672 116.355 114.554 0.215 0.000 2.734 125 T HA 0.272 4.622 4.350 -0.000 0.000 0.269 125 T C 0.255 175.051 174.700 0.160 0.000 0.964 125 T CA 0.305 62.522 62.100 0.196 0.000 1.226 125 T CB -1.424 67.514 68.868 0.118 0.000 0.910 125 T HN 0.735 nan 8.240 nan 0.000 0.534 126 T N 2.114 116.791 114.554 0.204 0.000 2.809 126 T HA 0.541 4.891 4.350 -0.000 0.000 0.284 126 T C -2.785 172.014 174.700 0.165 0.000 0.992 126 T CA -2.243 59.951 62.100 0.156 0.000 0.957 126 T CB 1.812 70.768 68.868 0.145 0.000 0.942 126 T HN 0.293 nan 8.240 nan 0.000 0.439 127 P HA 0.287 nan 4.420 nan 0.000 0.271 127 P C -2.452 174.904 177.300 0.092 0.000 1.218 127 P CA -1.300 61.851 63.100 0.085 0.000 0.780 127 P CB 0.060 31.786 31.700 0.043 0.000 0.901 128 P HA 0.149 nan 4.420 nan 0.000 0.274 128 P C -0.654 176.606 177.300 -0.067 0.000 1.256 128 P CA -0.250 62.864 63.100 0.024 0.000 0.795 128 P CB 0.599 32.231 31.700 -0.114 0.000 1.038 129 S N 0.006 115.626 115.700 -0.134 0.000 2.707 129 S HA 0.351 4.821 4.470 -0.000 0.000 0.312 129 S C -0.149 174.086 174.600 -0.607 0.000 1.116 129 S CA -0.626 57.378 58.200 -0.326 0.000 1.078 129 S CB 0.736 63.785 63.200 -0.251 0.000 0.997 129 S HN 0.199 nan 8.310 nan 0.000 0.477 130 V N 3.736 123.312 119.914 -0.563 0.000 2.509 130 V HA 0.559 4.679 4.120 -0.000 0.000 0.284 130 V C -1.075 174.662 176.094 -0.595 0.000 1.047 130 V CA -0.545 61.469 62.300 -0.477 0.000 0.952 130 V CB 0.087 31.755 31.823 -0.258 0.000 0.988 130 V HN 0.762 nan 8.190 nan 0.000 0.469 131 Y N 4.121 124.426 120.300 0.008 0.000 2.492 131 Y HA 0.581 5.131 4.550 -0.000 0.000 0.346 131 Y C -2.596 173.327 175.900 0.038 0.000 0.997 131 Y CA -2.886 55.229 58.100 0.025 0.000 1.025 131 Y CB 2.601 41.082 38.460 0.036 0.000 1.263 131 Y HN 0.425 nan 8.280 nan 0.000 0.454 132 P HA 0.252 nan 4.420 nan 0.000 0.297 132 P C -1.016 176.375 177.300 0.152 0.000 1.331 132 P CA -0.429 62.769 63.100 0.163 0.000 0.803 132 P CB 1.580 33.361 31.700 0.134 0.000 0.929 133 L N 3.635 124.953 121.223 0.159 0.000 2.352 133 L HA 0.437 4.777 4.340 -0.000 0.000 0.272 133 L C 0.880 177.810 176.870 0.100 0.000 1.109 133 L CA -0.461 54.454 54.840 0.125 0.000 0.952 133 L CB -0.289 41.851 42.059 0.134 0.000 1.314 133 L HN 0.402 nan 8.230 nan 0.000 0.427 134 A N 5.470 128.337 122.820 0.078 0.000 2.327 134 A HA 0.787 5.107 4.320 -0.000 0.000 0.283 134 A C -1.393 176.215 177.584 0.039 0.000 1.127 134 A CA -0.811 51.259 52.037 0.055 0.000 0.810 134 A CB 0.099 19.129 19.000 0.050 0.000 1.066 134 A HN 0.556 nan 8.150 nan 0.000 0.492 135 P HA 0.400 nan 4.420 nan 0.000 0.251 135 P C 0.844 178.154 177.300 0.016 0.000 1.289 135 P CA 0.955 64.066 63.100 0.018 0.000 0.676 135 P CB -0.424 31.280 31.700 0.007 0.000 1.294 136 G N -2.079 106.728 108.800 0.011 0.000 2.681 136 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.220 136 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.220 136 G C 0.560 175.465 174.900 0.009 0.000 1.353 136 G CA 0.413 45.518 45.100 0.010 0.000 0.872 136 G HN 0.523 nan 8.290 nan 0.000 0.557 137 S N -1.521 114.184 115.700 0.008 0.000 4.157 137 S HA -0.336 4.134 4.470 -0.000 0.000 0.538 137 S C 2.188 176.792 174.600 0.006 0.000 1.384 137 S CA 3.569 61.773 58.200 0.007 0.000 3.765 137 S CB -1.461 61.744 63.200 0.008 0.000 1.819 137 S HN 2.585 nan 8.310 nan 0.000 0.455 138 A N 1.505 124.330 122.820 0.008 0.000 2.810 138 A HA 0.576 4.896 4.320 -0.000 0.000 0.247 138 A C 0.753 178.341 177.584 0.007 0.000 1.576 138 A CA 0.742 52.783 52.037 0.007 0.000 1.294 138 A CB -0.998 18.007 19.000 0.008 0.000 0.976 138 A HN 1.204 nan 8.150 nan 0.000 0.631 139 A N 1.155 123.978 122.820 0.005 0.000 3.051 139 A HA 0.299 4.618 4.320 -0.000 0.000 0.257 139 A C 0.847 178.432 177.584 0.002 0.000 1.785 139 A CA -0.209 51.830 52.037 0.004 0.000 1.420 139 A CB -0.904 18.097 19.000 0.002 0.000 1.063 139 A HN 0.769 nan 8.150 nan 0.000 0.630 140 Q N 0.966 120.768 119.800 0.003 0.000 3.247 140 Q HA 0.207 4.547 4.340 -0.000 0.000 0.326 140 Q C 0.099 176.099 176.000 0.001 0.000 1.402 140 Q CA -0.011 55.794 55.803 0.002 0.000 0.994 140 Q CB -0.587 28.153 28.738 0.003 0.000 1.647 140 Q HN 0.563 nan 8.270 nan 0.000 0.523 141 T N -2.048 112.506 114.554 -0.001 0.000 2.902 141 T HA 0.400 4.750 4.350 -0.000 0.000 0.287 141 T C 0.049 174.747 174.700 -0.005 0.000 1.048 141 T CA -0.535 61.563 62.100 -0.004 0.000 0.941 141 T CB 1.357 70.221 68.868 -0.007 0.000 1.432 141 T HN 0.434 nan 8.240 nan 0.000 0.586 142 N N -1.064 117.631 118.700 -0.007 0.000 3.356 142 N HA 0.091 4.831 4.740 -0.000 0.000 0.263 142 N C 1.667 177.170 175.510 -0.011 0.000 1.466 142 N CA 0.428 53.473 53.050 -0.007 0.000 0.870 142 N CB 0.399 38.882 38.487 -0.006 0.000 3.225 142 N HN 0.619 nan 8.380 nan 0.000 0.388 143 S N 0.025 115.718 115.700 -0.011 0.000 2.481 143 S HA 0.149 4.619 4.470 -0.000 0.000 0.231 143 S C 0.971 175.559 174.600 -0.020 0.000 0.996 143 S CA 0.659 58.851 58.200 -0.014 0.000 0.942 143 S CB -0.002 63.190 63.200 -0.013 0.000 0.768 143 S HN 0.327 nan 8.310 nan 0.000 0.520 144 M N 1.119 120.707 119.600 -0.021 0.000 2.724 144 M HA 0.609 5.089 4.480 -0.000 0.000 0.310 144 M C -1.129 175.153 176.300 -0.031 0.000 1.217 144 M CA -0.933 54.349 55.300 -0.030 0.000 0.894 144 M CB 1.796 34.379 32.600 -0.028 0.000 1.719 144 M HN -0.093 nan 8.290 nan 0.000 0.479 145 V N 0.858 120.745 119.914 -0.046 0.000 2.612 145 V HA 0.422 4.542 4.120 -0.000 0.000 0.301 145 V C -0.371 175.681 176.094 -0.069 0.000 1.059 145 V CA -0.623 61.649 62.300 -0.047 0.000 0.886 145 V CB 2.100 33.895 31.823 -0.047 0.000 1.007 145 V HN 0.936 nan 8.190 nan 0.000 0.426 146 T N 6.742 121.265 114.554 -0.052 0.000 2.928 146 T HA 0.910 5.260 4.350 -0.000 0.000 0.284 146 T C -0.341 174.323 174.700 -0.061 0.000 1.008 146 T CA -0.342 61.719 62.100 -0.064 0.000 1.057 146 T CB 1.282 70.138 68.868 -0.020 0.000 1.018 146 T HN 0.729 nan 8.240 nan 0.000 0.493 147 L N -1.323 119.845 121.223 -0.092 0.000 3.079 147 L HA 0.937 5.277 4.340 -0.000 0.000 0.278 147 L C -0.402 176.442 176.870 -0.044 0.000 1.026 147 L CA -1.167 53.644 54.840 -0.048 0.000 0.963 147 L CB 1.214 43.236 42.059 -0.062 0.000 1.526 147 L HN 0.883 nan 8.230 nan 0.000 0.397 148 G N -1.136 107.737 108.800 0.121 0.000 2.364 148 G HA2 0.582 4.542 3.960 -0.000 0.000 0.286 148 G HA3 0.582 4.542 3.960 -0.000 0.000 0.286 148 G C -1.615 173.536 174.900 0.418 0.000 1.241 148 G CA -0.040 45.285 45.100 0.376 0.000 0.887 148 G HN 1.673 nan 8.290 nan 0.000 0.484 149 c N -1.071 117.739 118.600 0.350 0.000 3.086 149 c HA 0.885 5.455 4.570 -0.000 0.000 0.311 149 c C -0.674 173.489 174.090 0.121 0.000 1.260 149 c CA -1.010 55.425 56.329 0.177 0.000 1.426 149 c CB 0.770 43.315 42.510 0.058 0.000 1.826 149 c HN 1.243 nan 8.230 nan 0.000 0.474 150 L N 2.936 124.233 121.223 0.123 0.000 2.322 150 L HA 0.879 5.219 4.340 -0.000 0.000 0.281 150 L C -0.885 176.012 176.870 0.044 0.000 1.014 150 L CA -0.431 54.483 54.840 0.124 0.000 0.815 150 L CB 1.728 43.903 42.059 0.193 0.000 1.247 150 L HN 0.768 nan 8.230 nan 0.000 0.421 151 V N 4.741 124.660 119.914 0.008 0.000 2.370 151 V HA 0.473 4.593 4.120 -0.000 0.000 0.283 151 V C -0.194 175.939 176.094 0.065 0.000 1.023 151 V CA -0.610 61.641 62.300 -0.082 0.000 0.857 151 V CB 1.138 32.827 31.823 -0.225 0.000 0.985 151 V HN 0.735 nan 8.190 nan 0.000 0.443 152 K N 3.089 123.529 120.400 0.068 0.000 2.316 152 K HA 0.650 4.970 4.320 -0.000 0.000 0.251 152 K C 0.459 177.187 176.600 0.213 0.000 0.934 152 K CA 0.029 56.433 56.287 0.196 0.000 0.802 152 K CB 1.813 34.453 32.500 0.234 0.000 1.171 152 K HN 1.074 nan 8.250 nan 0.000 0.426 153 G N 3.552 112.504 108.800 0.254 0.000 2.385 153 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.294 153 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.294 153 G C -1.018 174.051 174.900 0.282 0.000 1.070 153 G CA 0.822 46.044 45.100 0.204 0.000 1.172 153 G HN 0.622 nan 8.290 nan 0.000 0.516 154 Y N -1.232 119.167 120.300 0.166 0.000 2.536 154 Y HA 0.897 5.447 4.550 -0.000 0.000 0.347 154 Y C -0.705 175.421 175.900 0.377 0.000 1.000 154 Y CA -3.545 54.674 58.100 0.198 0.000 1.051 154 Y CB 1.632 40.165 38.460 0.123 0.000 1.259 154 Y HN 0.665 nan 8.280 nan 0.000 0.468 155 F N 4.165 124.216 119.950 0.168 0.000 2.704 155 F HA 0.463 4.989 4.527 -0.000 0.000 0.312 155 F C -2.547 173.336 175.800 0.138 0.000 1.108 155 F CA -1.719 56.358 58.000 0.129 0.000 1.005 155 F CB 1.946 40.961 39.000 0.025 0.000 1.277 155 F HN 0.414 nan 8.300 nan 0.000 0.445 156 P HA 0.146 nan 4.420 nan 0.000 0.199 156 P C -0.767 176.327 177.300 -0.344 0.000 1.059 156 P CA 0.981 63.543 63.100 -0.897 0.000 0.723 156 P CB 1.041 32.338 31.700 -0.672 0.000 0.680 157 E N -2.394 117.654 120.200 -0.254 0.000 2.421 157 E HA 0.261 4.611 4.350 -0.000 0.000 0.278 157 E C -2.412 174.115 176.600 -0.122 0.000 1.141 157 E CA -1.131 55.170 56.400 -0.164 0.000 0.880 157 E CB 1.181 30.622 29.700 -0.431 0.000 1.381 157 E HN 0.131 nan 8.360 nan 0.000 0.436 158 P HA 0.438 nan 4.420 nan 0.000 0.318 158 P C -1.001 176.293 177.300 -0.010 0.000 1.309 158 P CA -0.394 62.672 63.100 -0.056 0.000 0.736 158 P CB 0.705 32.368 31.700 -0.063 0.000 1.440 159 V N -1.016 118.869 119.914 -0.048 0.000 2.882 159 V HA 0.332 4.452 4.120 -0.000 0.000 0.295 159 V C -0.984 175.027 176.094 -0.137 0.000 1.273 159 V CA -0.356 61.867 62.300 -0.129 0.000 0.949 159 V CB 1.858 33.492 31.823 -0.315 0.000 1.071 159 V HN 0.887 nan 8.190 nan 0.000 0.432 160 T N 3.853 118.326 114.554 -0.135 0.000 2.867 160 T HA 0.835 5.184 4.350 -0.000 0.000 0.282 160 T C -0.639 173.960 174.700 -0.169 0.000 1.000 160 T CA -0.724 61.300 62.100 -0.127 0.000 1.042 160 T CB 1.751 70.560 68.868 -0.099 0.000 0.973 160 T HN 0.673 nan 8.240 nan 0.000 0.465 161 V N 1.897 121.708 119.914 -0.171 0.000 2.638 161 V HA 0.798 4.918 4.120 -0.000 0.000 0.306 161 V C 0.036 175.977 176.094 -0.255 0.000 1.052 161 V CA -0.585 61.568 62.300 -0.244 0.000 0.885 161 V CB 1.831 33.508 31.823 -0.244 0.000 0.999 161 V HN 1.181 nan 8.190 nan 0.000 0.424 162 T N 3.199 117.538 114.554 -0.359 0.000 2.843 162 T HA 0.648 4.998 4.350 -0.000 0.000 0.302 162 T C -2.272 172.151 174.700 -0.461 0.000 1.232 162 T CA -0.362 61.560 62.100 -0.297 0.000 1.009 162 T CB 1.379 70.165 68.868 -0.136 0.000 1.254 162 T HN 0.526 nan 8.240 nan 0.000 0.504 163 W N 2.476 123.745 121.300 -0.053 0.000 2.529 163 W HA 0.551 5.211 4.660 -0.000 0.000 0.321 163 W C 0.838 177.334 176.519 -0.038 0.000 1.047 163 W CA -0.534 56.784 57.345 -0.046 0.000 1.216 163 W CB 0.732 30.162 29.460 -0.050 0.000 1.357 163 W HN 0.751 nan 8.180 nan 0.000 0.489 164 N N 2.237 121.055 118.700 0.197 0.000 2.727 164 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 164 N C -0.178 175.362 175.510 0.050 0.000 1.048 164 N CA 1.588 54.703 53.050 0.108 0.000 0.714 164 N CB -1.230 37.321 38.487 0.106 0.000 0.959 164 N HN 0.614 nan 8.380 nan 0.000 0.544 165 S N -2.054 113.654 115.700 0.013 0.000 3.711 165 S HA -0.165 4.305 4.470 -0.000 0.000 0.374 165 S C 1.391 175.990 174.600 -0.003 0.000 0.969 165 S CA 1.786 59.978 58.200 -0.014 0.000 1.198 165 S CB -1.588 61.605 63.200 -0.012 0.000 0.903 165 S HN 1.245 nan 8.310 nan 0.000 0.493 166 G N -0.022 108.782 108.800 0.007 0.000 2.396 166 G HA2 -0.407 3.552 3.960 -0.000 0.000 0.242 166 G HA3 -0.407 3.552 3.960 -0.000 0.000 0.242 166 G C 1.061 175.979 174.900 0.030 0.000 1.069 166 G CA 0.793 45.901 45.100 0.014 0.000 0.633 166 G HN 1.116 nan 8.290 nan 0.000 0.517 167 S N -0.382 115.336 115.700 0.030 0.000 2.420 167 S HA -0.009 4.461 4.470 -0.000 0.000 0.237 167 S C 0.894 175.516 174.600 0.036 0.000 1.023 167 S CA 1.413 59.629 58.200 0.027 0.000 0.991 167 S CB -0.015 63.200 63.200 0.024 0.000 0.792 167 S HN 0.898 nan 8.310 nan 0.000 0.488 168 L N 1.768 123.033 121.223 0.070 0.000 2.283 168 L HA 0.528 4.868 4.340 -0.000 0.000 0.281 168 L C -0.979 175.936 176.870 0.075 0.000 1.033 168 L CA -0.024 54.856 54.840 0.066 0.000 0.848 168 L CB 0.857 42.975 42.059 0.098 0.000 1.226 168 L HN -0.181 nan 8.230 nan 0.000 0.429 169 S N 2.935 118.646 115.700 0.019 0.000 2.737 169 S HA 0.825 5.295 4.470 -0.000 0.000 0.269 169 S C -1.017 173.560 174.600 -0.038 0.000 1.150 169 S CA -0.547 57.655 58.200 0.005 0.000 1.077 169 S CB 1.248 64.456 63.200 0.014 0.000 1.075 169 S HN 0.620 nan 8.310 nan 0.000 0.476 170 S N 0.479 116.133 115.700 -0.077 0.000 2.678 170 S HA 0.512 4.982 4.470 -0.000 0.000 0.290 170 S C 0.392 174.900 174.600 -0.154 0.000 1.047 170 S CA -0.180 57.961 58.200 -0.098 0.000 0.851 170 S CB 1.125 64.281 63.200 -0.074 0.000 1.058 170 S HN 1.601 nan 8.310 nan 0.000 0.451 171 G N 0.635 109.331 108.800 -0.174 0.000 2.402 171 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.300 171 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.300 171 G C 0.164 174.844 174.900 -0.366 0.000 0.987 171 G CA 0.912 45.877 45.100 -0.224 0.000 0.881 171 G HN 1.048 nan 8.290 nan 0.000 0.512 172 V N 0.158 119.806 119.914 -0.443 0.000 2.966 172 V HA 0.843 4.963 4.120 -0.000 0.000 0.317 172 V C -0.178 175.507 176.094 -0.681 0.000 1.070 172 V CA -0.992 61.081 62.300 -0.378 0.000 1.008 172 V CB 1.704 33.457 31.823 -0.116 0.000 1.070 172 V HN 0.425 nan 8.190 nan 0.000 0.457 173 H N 2.320 121.308 119.070 -0.136 0.000 3.149 173 H HA 0.293 4.849 4.556 -0.000 0.000 0.334 173 H C -1.131 173.962 175.328 -0.392 0.000 1.000 173 H CA -0.500 55.366 56.048 -0.303 0.000 1.415 173 H CB 1.789 31.227 29.762 -0.541 0.000 1.819 173 H HN 0.568 nan 8.280 nan 0.000 0.486 174 T N 4.886 119.364 114.554 -0.127 0.000 2.929 174 T HA 0.233 4.583 4.350 -0.000 0.000 0.331 174 T C 0.231 174.936 174.700 0.007 0.000 1.120 174 T CA -0.543 61.507 62.100 -0.083 0.000 0.973 174 T CB -0.418 68.435 68.868 -0.025 0.000 1.036 174 T HN 0.144 nan 8.240 nan 0.000 0.502 175 F N 3.948 123.963 119.950 0.109 0.000 2.529 175 F HA 0.282 4.809 4.527 -0.000 0.000 0.365 175 F C -1.667 174.177 175.800 0.074 0.000 1.102 175 F CA -2.543 55.508 58.000 0.085 0.000 1.271 175 F CB -0.308 38.740 39.000 0.080 0.000 1.120 175 F HN 0.309 nan 8.300 nan 0.000 0.579 176 P HA 0.133 nan 4.420 nan 0.000 0.267 176 P C -0.810 176.592 177.300 0.170 0.000 1.200 176 P CA -0.054 63.147 63.100 0.168 0.000 0.772 176 P CB 0.512 32.286 31.700 0.125 0.000 0.855 177 A N 2.865 125.778 122.820 0.155 0.000 2.351 177 A HA 0.418 4.738 4.320 -0.000 0.000 0.257 177 A C -0.073 177.633 177.584 0.202 0.000 1.087 177 A CA -0.214 51.947 52.037 0.207 0.000 0.798 177 A CB 0.171 19.295 19.000 0.208 0.000 1.033 177 A HN 0.371 nan 8.150 nan 0.000 0.488 178 V N 0.923 120.969 119.914 0.220 0.000 2.850 178 V HA 0.397 4.517 4.120 -0.000 0.000 0.315 178 V C -0.045 176.163 176.094 0.190 0.000 1.064 178 V CA -0.372 62.028 62.300 0.167 0.000 0.979 178 V CB 1.525 33.412 31.823 0.106 0.000 1.039 178 V HN 0.795 nan 8.190 nan 0.000 0.452 179 L N 0.592 121.860 121.223 0.075 0.000 3.209 179 L HA 0.478 4.818 4.340 -0.000 0.000 0.279 179 L C 0.286 177.073 176.870 -0.138 0.000 1.301 179 L CA -0.317 54.445 54.840 -0.131 0.000 1.004 179 L CB -0.320 41.636 42.059 -0.173 0.000 1.402 179 L HN 0.391 nan 8.230 nan 0.000 0.577 180 Q N 0.284 120.043 119.800 -0.068 0.000 2.364 180 Q HA 0.230 4.570 4.340 -0.000 0.000 0.267 180 Q C 1.010 176.954 176.000 -0.093 0.000 0.999 180 Q CA 0.498 56.265 55.803 -0.059 0.000 0.886 180 Q CB 0.815 29.541 28.738 -0.020 0.000 1.243 180 Q HN 0.485 nan 8.270 nan 0.000 0.415 181 S N 0.534 116.181 115.700 -0.088 0.000 3.445 181 S HA -0.306 4.164 4.470 -0.000 0.000 0.319 181 S C 0.754 175.254 174.600 -0.168 0.000 1.209 181 S CA 2.001 60.139 58.200 -0.103 0.000 0.934 181 S CB -2.249 60.907 63.200 -0.074 0.000 0.999 181 S HN 0.986 nan 8.310 nan 0.000 0.582 182 D N -1.799 118.472 120.400 -0.215 0.000 3.028 182 D HA -0.205 4.435 4.640 -0.000 0.000 0.207 182 D C -0.036 176.003 176.300 -0.435 0.000 1.100 182 D CA 1.565 55.367 54.000 -0.330 0.000 0.995 182 D CB -1.859 38.733 40.800 -0.347 0.000 1.108 182 D HN 0.732 nan 8.370 nan 0.000 0.421 183 L N -0.565 120.475 121.223 -0.304 0.000 2.385 183 L HA 0.722 5.062 4.340 -0.000 0.000 0.273 183 L C 0.002 176.741 176.870 -0.218 0.000 0.990 183 L CA -1.262 53.457 54.840 -0.201 0.000 0.821 183 L CB 1.888 43.894 42.059 -0.088 0.000 1.279 183 L HN 0.265 nan 8.230 nan 0.000 0.412 184 Y N 0.810 120.995 120.300 -0.192 0.000 2.298 184 Y HA 0.476 5.026 4.550 -0.000 0.000 0.329 184 Y C 0.526 176.316 175.900 -0.183 0.000 1.293 184 Y CA -0.287 57.577 58.100 -0.393 0.000 1.388 184 Y CB 1.313 39.193 38.460 -0.968 0.000 1.309 184 Y HN 0.375 nan 8.280 nan 0.000 0.544 185 T N 3.060 117.796 114.554 0.303 0.000 2.991 185 T HA 0.481 4.831 4.350 -0.000 0.000 0.303 185 T C -1.405 173.573 174.700 0.464 0.000 1.015 185 T CA -0.630 61.735 62.100 0.441 0.000 1.007 185 T CB 0.952 69.968 68.868 0.247 0.000 1.034 185 T HN 0.480 nan 8.240 nan 0.000 0.446 186 L N 2.095 123.572 121.223 0.422 0.000 2.354 186 L HA 0.836 5.176 4.340 -0.000 0.000 0.269 186 L C -0.678 176.283 176.870 0.152 0.000 1.005 186 L CA -0.331 54.654 54.840 0.242 0.000 0.819 186 L CB 1.942 44.082 42.059 0.135 0.000 1.311 186 L HN 0.643 nan 8.230 nan 0.000 0.423 187 S N 1.120 116.935 115.700 0.192 0.000 2.548 187 S HA 0.725 5.195 4.470 -0.000 0.000 0.286 187 S C -1.230 173.458 174.600 0.145 0.000 1.098 187 S CA -0.608 57.712 58.200 0.201 0.000 0.930 187 S CB 2.059 65.447 63.200 0.314 0.000 1.070 187 S HN 0.577 nan 8.310 nan 0.000 0.480 188 S N 1.239 117.004 115.700 0.109 0.000 2.541 188 S HA 0.718 5.188 4.470 -0.000 0.000 0.280 188 S C -1.094 173.616 174.600 0.184 0.000 1.112 188 S CA -0.605 57.636 58.200 0.070 0.000 0.925 188 S CB 1.883 65.139 63.200 0.095 0.000 1.067 188 S HN 0.589 nan 8.310 nan 0.000 0.479 189 S N 1.905 117.643 115.700 0.063 0.000 2.561 189 S HA 0.736 5.206 4.470 -0.000 0.000 0.303 189 S C -1.182 173.387 174.600 -0.052 0.000 1.110 189 S CA -0.503 57.730 58.200 0.055 0.000 1.034 189 S CB 1.249 64.462 63.200 0.021 0.000 1.010 189 S HN 0.573 nan 8.310 nan 0.000 0.482 190 V N 4.405 124.145 119.914 -0.289 0.000 2.628 190 V HA 0.744 4.864 4.120 -0.000 0.000 0.306 190 V C -0.624 175.255 176.094 -0.358 0.000 1.045 190 V CA -0.217 61.752 62.300 -0.551 0.000 0.905 190 V CB 2.313 33.295 31.823 -1.402 0.000 0.997 190 V HN 0.967 nan 8.190 nan 0.000 0.436 191 T N 5.993 120.384 114.554 -0.273 0.000 3.155 191 T HA 0.388 4.738 4.350 -0.000 0.000 0.384 191 T C -0.379 174.222 174.700 -0.165 0.000 1.351 191 T CA -0.252 61.746 62.100 -0.170 0.000 1.198 191 T CB 0.574 69.389 68.868 -0.089 0.000 1.106 191 T HN 0.822 nan 8.240 nan 0.000 0.564 192 V N 1.875 121.683 119.914 -0.177 0.000 2.904 192 V HA 0.684 4.803 4.120 -0.000 0.000 0.305 192 V C -2.680 173.360 176.094 -0.089 0.000 1.067 192 V CA -2.786 59.433 62.300 -0.135 0.000 1.044 192 V CB 0.717 32.455 31.823 -0.142 0.000 1.050 192 V HN 0.316 nan 8.190 nan 0.000 0.475 193 P HA 0.315 nan 4.420 nan 0.000 0.275 193 P C 0.683 177.957 177.300 -0.044 0.000 1.266 193 P CA -0.242 62.829 63.100 -0.048 0.000 0.793 193 P CB 0.628 32.305 31.700 -0.039 0.000 1.074 194 S N -0.758 114.922 115.700 -0.033 0.000 2.447 194 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 194 S C 1.763 176.348 174.600 -0.024 0.000 1.006 194 S CA 1.389 59.572 58.200 -0.027 0.000 0.957 194 S CB -0.752 62.436 63.200 -0.020 0.000 0.773 194 S HN 0.434 nan 8.310 nan 0.000 0.507 195 S N 2.373 118.059 115.700 -0.024 0.000 2.345 195 S HA -0.016 4.454 4.470 -0.000 0.000 0.220 195 S C -0.612 173.975 174.600 -0.021 0.000 1.031 195 S CA 0.984 59.172 58.200 -0.020 0.000 0.996 195 S CB -1.513 61.676 63.200 -0.018 0.000 0.882 195 S HN 0.399 nan 8.310 nan 0.000 0.445 196 P HA 0.045 nan 4.420 nan 0.000 0.220 196 P C 0.518 177.801 177.300 -0.027 0.000 1.148 196 P CA 1.286 64.369 63.100 -0.028 0.000 0.803 196 P CB 0.020 31.696 31.700 -0.039 0.000 0.782 197 R N 0.630 121.111 120.500 -0.032 0.000 2.637 197 R HA 0.453 4.793 4.340 -0.000 0.000 0.291 197 R C -2.506 173.783 176.300 -0.019 0.000 0.963 197 R CA -1.850 54.233 56.100 -0.028 0.000 0.901 197 R CB -0.651 29.624 30.300 -0.043 0.000 1.160 197 R HN 0.014 nan 8.270 nan 0.000 0.457 198 P HA 0.108 nan 4.420 nan 0.000 0.258 198 P C 0.101 177.400 177.300 -0.002 0.000 1.416 198 P CA 0.235 63.332 63.100 -0.005 0.000 0.927 198 P CB 0.430 32.130 31.700 0.000 0.000 1.444 199 S N 0.765 116.462 115.700 -0.005 0.000 2.436 199 S HA -0.124 4.346 4.470 -0.000 0.000 0.215 199 S C 0.887 175.487 174.600 0.000 0.000 1.047 199 S CA 0.854 59.052 58.200 -0.002 0.000 1.086 199 S CB -0.899 62.298 63.200 -0.005 0.000 1.072 199 S HN 0.342 nan 8.310 nan 0.000 0.411 200 E N 2.020 122.218 120.200 -0.002 0.000 2.418 200 E HA 0.144 4.494 4.350 -0.000 0.000 0.261 200 E C -0.118 176.487 176.600 0.009 0.000 1.070 200 E CA 0.025 56.426 56.400 0.002 0.000 0.931 200 E CB 0.182 29.880 29.700 -0.003 0.000 0.954 200 E HN 0.477 nan 8.360 nan 0.000 0.439 201 T N -1.228 113.338 114.554 0.019 0.000 2.761 201 T HA 0.341 4.691 4.350 -0.000 0.000 0.296 201 T C 0.044 174.776 174.700 0.053 0.000 0.934 201 T CA -1.022 61.099 62.100 0.034 0.000 1.091 201 T CB 0.386 69.274 68.868 0.034 0.000 0.896 201 T HN 0.286 nan 8.240 nan 0.000 0.515 202 V N 1.072 121.031 119.914 0.076 0.000 2.409 202 V HA 0.866 4.986 4.120 -0.000 0.000 0.291 202 V C -0.211 176.032 176.094 0.248 0.000 1.020 202 V CA -0.742 61.641 62.300 0.138 0.000 0.848 202 V CB 1.099 32.948 31.823 0.042 0.000 0.990 202 V HN 1.133 nan 8.190 nan 0.000 0.430 203 T N 1.753 116.487 114.554 0.300 0.000 2.876 203 T HA 0.628 4.978 4.350 -0.000 0.000 0.289 203 T C -0.135 174.622 174.700 0.096 0.000 1.014 203 T CA -0.385 61.838 62.100 0.205 0.000 0.986 203 T CB 1.223 70.134 68.868 0.072 0.000 1.021 203 T HN 1.559 nan 8.240 nan 0.000 0.458 204 c N 2.847 121.283 118.600 -0.272 0.000 2.281 204 c HA 0.807 5.377 4.570 -0.000 0.000 0.323 204 c C -0.671 173.137 174.090 -0.470 0.000 1.270 204 c CA -1.004 54.785 56.329 -0.900 0.000 1.559 204 c CB -1.206 40.452 42.510 -1.419 0.000 2.239 204 c HN 0.881 nan 8.230 nan 0.000 0.488 205 N N 3.154 121.610 118.700 -0.407 0.000 2.400 205 N HA 0.647 5.387 4.740 -0.000 0.000 0.288 205 N C -0.534 174.810 175.510 -0.277 0.000 1.024 205 N CA -0.611 52.283 53.050 -0.261 0.000 0.894 205 N CB 1.804 40.186 38.487 -0.176 0.000 1.173 205 N HN 0.938 nan 8.380 nan 0.000 0.487 206 V N -1.631 118.143 119.914 -0.234 0.000 2.735 206 V HA 1.041 5.161 4.120 -0.000 0.000 0.310 206 V C -0.605 175.381 176.094 -0.180 0.000 1.061 206 V CA -0.987 61.176 62.300 -0.229 0.000 0.913 206 V CB 1.153 32.819 31.823 -0.262 0.000 1.005 206 V HN 0.924 nan 8.190 nan 0.000 0.428 207 A N 2.288 125.009 122.820 -0.165 0.000 2.572 207 A HA 1.013 5.333 4.320 -0.000 0.000 0.295 207 A C -0.501 177.014 177.584 -0.116 0.000 1.072 207 A CA 0.005 51.967 52.037 -0.125 0.000 0.691 207 A CB 1.304 20.246 19.000 -0.097 0.000 1.291 207 A HN 2.711 nan 8.150 nan 0.000 0.404 208 H N 0.895 119.915 119.070 -0.082 0.000 2.771 208 H HA 0.720 5.276 4.556 -0.000 0.000 0.361 208 H C -2.476 172.833 175.328 -0.031 0.000 1.108 208 H CA -1.264 54.752 56.048 -0.054 0.000 1.201 208 H CB 1.249 30.994 29.762 -0.028 0.000 1.681 208 H HN 0.562 nan 8.280 nan 0.000 0.534 209 P HA -0.076 nan 4.420 nan 0.000 0.217 209 P C 0.889 178.185 177.300 -0.006 0.000 1.148 209 P CA 1.630 64.719 63.100 -0.018 0.000 0.828 209 P CB -0.099 31.590 31.700 -0.019 0.000 0.783 210 A N -0.431 122.391 122.820 0.004 0.000 2.388 210 A HA 0.416 4.736 4.320 -0.000 0.000 0.257 210 A C 1.216 178.813 177.584 0.021 0.000 1.095 210 A CA 0.421 52.469 52.037 0.019 0.000 0.791 210 A CB -0.212 18.809 19.000 0.036 0.000 1.029 210 A HN 0.097 nan 8.150 nan 0.000 0.489 211 S N 0.195 115.909 115.700 0.023 0.000 3.146 211 S HA -0.249 4.221 4.470 -0.000 0.000 0.285 211 S C 0.880 175.484 174.600 0.006 0.000 1.293 211 S CA 1.537 59.748 58.200 0.020 0.000 1.137 211 S CB -2.011 61.207 63.200 0.030 0.000 1.357 211 S HN 2.104 nan 8.310 nan 0.000 0.678 212 S N -1.322 114.378 115.700 -0.001 0.000 3.380 212 S HA -0.212 4.258 4.470 -0.000 0.000 0.300 212 S C 0.279 174.867 174.600 -0.019 0.000 1.255 212 S CA 1.210 59.404 58.200 -0.010 0.000 0.963 212 S CB -2.177 61.019 63.200 -0.007 0.000 1.106 212 S HN 0.856 nan 8.310 nan 0.000 0.629 213 T N 2.892 117.433 114.554 -0.021 0.000 2.761 213 T HA 0.235 4.585 4.350 -0.000 0.000 0.287 213 T C 0.415 175.082 174.700 -0.054 0.000 0.931 213 T CA 0.339 62.417 62.100 -0.036 0.000 1.164 213 T CB 0.159 69.005 68.868 -0.036 0.000 0.876 213 T HN 0.315 nan 8.240 nan 0.000 0.534 214 K N 2.867 123.234 120.400 -0.055 0.000 2.753 214 K HA 0.409 4.729 4.320 -0.000 0.000 0.185 214 K C -0.717 175.841 176.600 -0.070 0.000 1.071 214 K CA -0.442 55.806 56.287 -0.065 0.000 0.999 214 K CB 1.508 33.977 32.500 -0.051 0.000 1.244 214 K HN 0.403 nan 8.250 nan 0.000 0.594 215 V N 1.227 121.088 119.914 -0.089 0.000 2.617 215 V HA 0.377 4.497 4.120 -0.000 0.000 0.298 215 V C -1.138 174.890 176.094 -0.110 0.000 1.048 215 V CA -0.217 62.029 62.300 -0.091 0.000 0.964 215 V CB 1.627 33.392 31.823 -0.097 0.000 1.004 215 V HN 0.497 nan 8.190 nan 0.000 0.466 216 D N 3.634 123.979 120.400 -0.092 0.000 2.340 216 D HA 0.668 5.308 4.640 -0.000 0.000 0.240 216 D C -1.160 175.090 176.300 -0.084 0.000 1.001 216 D CA -0.500 53.440 54.000 -0.099 0.000 0.888 216 D CB 1.819 42.578 40.800 -0.068 0.000 1.310 216 D HN 0.578 nan 8.370 nan 0.000 0.474 217 K N 0.496 120.841 120.400 -0.090 0.000 2.378 217 K HA 0.350 4.670 4.320 -0.000 0.000 0.252 217 K C -1.216 175.385 176.600 0.003 0.000 0.931 217 K CA -0.997 55.263 56.287 -0.046 0.000 0.794 217 K CB 1.063 33.528 32.500 -0.059 0.000 1.181 217 K HN 0.352 nan 8.250 nan 0.000 0.425 218 K N 5.019 125.435 120.400 0.028 0.000 2.231 218 K HA 0.253 4.573 4.320 -0.000 0.000 0.275 218 K C -0.230 176.417 176.600 0.079 0.000 1.105 218 K CA -0.536 55.783 56.287 0.053 0.000 0.931 218 K CB 0.319 32.842 32.500 0.038 0.000 1.296 218 K HN 0.386 nan 8.250 nan 0.000 0.446 219 I N 4.221 124.864 120.570 0.121 0.000 2.532 219 I HA -0.052 4.118 4.170 -0.000 0.000 0.302 219 I C 0.269 176.439 176.117 0.088 0.000 1.176 219 I CA -0.081 61.300 61.300 0.136 0.000 1.975 219 I CB -0.262 37.867 38.000 0.215 0.000 1.536 219 I HN 0.465 nan 8.210 nan 0.000 0.919 220 V N 8.249 128.204 119.914 0.068 0.000 2.338 220 V HA 0.255 4.375 4.120 -0.000 0.000 0.255 220 V C -1.459 174.661 176.094 0.043 0.000 1.082 220 V CA -1.130 61.200 62.300 0.049 0.000 0.951 220 V CB 0.295 32.142 31.823 0.041 0.000 1.102 220 V HN 0.464 nan 8.190 nan 0.000 0.489 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.117 63.100 0.029 0.000 0.800 221 P CB 0.000 31.712 31.700 0.019 0.000 0.726