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 2hlf_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.107 176.094 0.022 0.000 1.182 2 V CA 0.000 62.310 62.300 0.017 0.000 1.235 2 V CB 0.000 31.706 31.823 -0.196 0.000 1.184 3 R N 3.689 124.257 120.500 0.112 0.000 2.621 3 R HA 0.854 5.197 4.340 0.005 0.000 0.292 3 R C -1.665 174.711 176.300 0.128 0.000 0.969 3 R CA -0.954 55.200 56.100 0.089 0.000 0.887 3 R CB 2.250 32.592 30.300 0.070 0.000 1.180 3 R HN 0.884 nan 8.270 nan 0.000 0.450 4 L N 5.228 126.503 121.223 0.088 0.000 2.342 4 L HA 0.424 4.767 4.340 0.005 0.000 0.276 4 L C -0.872 176.041 176.870 0.073 0.000 0.997 4 L CA -0.685 54.206 54.840 0.084 0.000 0.838 4 L CB 1.798 43.892 42.059 0.059 0.000 1.224 4 L HN 0.344 nan 8.230 nan 0.000 0.416 5 L N 5.841 127.098 121.223 0.057 0.000 2.324 5 L HA 0.420 4.763 4.340 0.005 0.000 0.274 5 L C -0.299 176.613 176.870 0.070 0.000 1.012 5 L CA -0.259 54.618 54.840 0.062 0.000 0.859 5 L CB 1.375 43.461 42.059 0.046 0.000 1.224 5 L HN 0.627 nan 8.230 nan 0.000 0.429 6 E N 3.376 123.642 120.200 0.109 0.000 2.216 6 E HA 0.516 4.869 4.350 0.005 0.000 0.279 6 E C -0.808 175.888 176.600 0.161 0.000 0.997 6 E CA -0.448 56.054 56.400 0.170 0.000 0.817 6 E CB 2.068 31.926 29.700 0.264 0.000 1.096 6 E HN 0.510 nan 8.360 nan 0.000 0.393 7 S N 0.662 116.458 115.700 0.160 0.000 2.851 7 S HA 0.783 5.256 4.470 0.005 0.000 0.317 7 S C 0.886 175.546 174.600 0.099 0.000 1.144 7 S CA -0.210 58.056 58.200 0.110 0.000 0.862 7 S CB 1.270 64.517 63.200 0.080 0.000 1.259 7 S HN 1.099 nan 8.310 nan 0.000 0.564 8 G N -0.457 108.377 108.800 0.056 0.000 2.258 8 G HA2 -0.061 3.902 3.960 0.005 0.000 0.233 8 G HA3 -0.061 3.902 3.960 0.005 0.000 0.233 8 G C 0.806 175.700 174.900 -0.011 0.000 1.006 8 G CA 0.305 45.419 45.100 0.024 0.000 0.620 8 G HN 1.527 nan 8.290 nan 0.000 0.511 9 G N -0.178 108.620 108.800 -0.003 0.000 2.744 9 G HA2 0.622 4.585 3.960 0.005 0.000 0.257 9 G HA3 0.622 4.585 3.960 0.005 0.000 0.257 9 G C 0.956 175.848 174.900 -0.012 0.000 1.244 9 G CA 1.695 46.782 45.100 -0.020 0.000 0.916 9 G HN 2.075 nan 8.290 nan 0.000 0.564 10 G N -1.811 106.985 108.800 -0.007 0.000 2.260 10 G HA2 0.362 4.325 3.960 0.005 0.000 0.250 10 G HA3 0.362 4.325 3.960 0.005 0.000 0.250 10 G C -1.348 173.558 174.900 0.010 0.000 1.340 10 G CA -0.194 44.904 45.100 -0.004 0.000 1.056 10 G HN 1.328 nan 8.290 nan 0.000 0.471 11 L N 1.137 122.374 121.223 0.023 0.000 2.290 11 L HA 0.732 5.075 4.340 0.005 0.000 0.284 11 L C 0.422 177.320 176.870 0.045 0.000 1.078 11 L CA -0.556 54.319 54.840 0.058 0.000 0.815 11 L CB 1.116 43.234 42.059 0.099 0.000 1.162 11 L HN 1.431 nan 8.230 nan 0.000 0.435 12 V N 2.257 122.200 119.914 0.048 0.000 2.760 12 V HA 0.558 4.681 4.120 0.005 0.000 0.309 12 V C -0.484 175.630 176.094 0.034 0.000 1.077 12 V CA -0.925 61.389 62.300 0.023 0.000 0.910 12 V CB 1.488 33.307 31.823 -0.007 0.000 1.008 12 V HN 0.790 nan 8.190 nan 0.000 0.424 13 Q N 3.365 123.177 119.800 0.021 0.000 2.327 13 Q HA 0.374 4.717 4.340 0.005 0.000 0.254 13 Q C -2.430 173.573 176.000 0.004 0.000 0.952 13 Q CA -1.571 54.242 55.803 0.017 0.000 0.884 13 Q CB 1.022 29.764 28.738 0.007 0.000 1.224 13 Q HN 0.559 nan 8.270 nan 0.000 0.422 14 P HA -0.133 nan 4.420 nan 0.000 0.264 14 P C 0.583 177.873 177.300 -0.017 0.000 1.179 14 P CA 1.301 64.399 63.100 -0.004 0.000 0.763 14 P CB 0.339 32.038 31.700 -0.002 0.000 0.806 15 G N 1.471 110.255 108.800 -0.027 0.000 2.234 15 G HA2 -0.196 3.767 3.960 0.005 0.000 0.260 15 G HA3 -0.196 3.767 3.960 0.005 0.000 0.260 15 G C 0.693 175.567 174.900 -0.044 0.000 0.987 15 G CA 0.035 45.112 45.100 -0.037 0.000 0.625 15 G HN 0.900 nan 8.290 nan 0.000 0.532 16 G N -0.262 108.516 108.800 -0.038 0.000 2.563 16 G HA2 0.676 4.639 3.960 0.005 0.000 0.283 16 G HA3 0.676 4.639 3.960 0.005 0.000 0.283 16 G C 0.258 175.122 174.900 -0.061 0.000 1.309 16 G CA 0.931 46.005 45.100 -0.043 0.000 1.022 16 G HN 1.735 nan 8.290 nan 0.000 0.501 17 S N -1.121 114.540 115.700 -0.064 0.000 2.536 17 S HA 0.732 5.205 4.470 0.005 0.000 0.287 17 S C -0.666 173.885 174.600 -0.083 0.000 1.101 17 S CA -0.784 57.366 58.200 -0.084 0.000 0.950 17 S CB 1.539 64.687 63.200 -0.087 0.000 1.056 17 S HN 1.252 nan 8.310 nan 0.000 0.481 18 L N -0.414 120.746 121.223 -0.106 0.000 2.393 18 L HA 0.779 5.122 4.340 0.005 0.000 0.260 18 L C -0.997 175.794 176.870 -0.132 0.000 1.002 18 L CA -1.054 53.722 54.840 -0.108 0.000 0.818 18 L CB 2.069 44.059 42.059 -0.115 0.000 1.369 18 L HN 0.800 nan 8.230 nan 0.000 0.412 19 K N 2.872 123.209 120.400 -0.106 0.000 2.367 19 K HA 0.591 4.914 4.320 0.005 0.000 0.263 19 K C -1.281 175.277 176.600 -0.071 0.000 1.000 19 K CA -0.541 55.689 56.287 -0.095 0.000 0.891 19 K CB 1.206 33.664 32.500 -0.069 0.000 1.117 19 K HN 0.714 nan 8.250 nan 0.000 0.443 20 L N 2.451 123.580 121.223 -0.158 0.000 2.375 20 L HA 0.332 4.675 4.340 0.005 0.000 0.271 20 L C 0.089 177.043 176.870 0.140 0.000 1.107 20 L CA -0.439 54.330 54.840 -0.119 0.000 0.806 20 L CB 1.719 43.507 42.059 -0.452 0.000 1.146 20 L HN 0.634 nan 8.230 nan 0.000 0.447 21 S N 0.565 116.426 115.700 0.269 0.000 2.600 21 S HA 0.537 5.010 4.470 0.005 0.000 0.300 21 S C -1.205 173.586 174.600 0.319 0.000 1.087 21 S CA -0.542 57.852 58.200 0.324 0.000 0.965 21 S CB 2.087 65.439 63.200 0.253 0.000 1.089 21 S HN 0.710 nan 8.310 nan 0.000 0.496 22 c N 2.836 121.510 118.600 0.123 0.000 2.522 22 c HA 0.777 5.350 4.570 0.005 0.000 0.344 22 c C -0.144 173.885 174.090 -0.101 0.000 1.104 22 c CA -0.506 55.835 56.329 0.021 0.000 1.317 22 c CB -0.912 41.527 42.510 -0.118 0.000 1.896 22 c HN 0.947 nan 8.230 nan 0.000 0.443 23 A N 4.678 127.461 122.820 -0.063 0.000 2.309 23 A HA 0.772 5.095 4.320 0.005 0.000 0.290 23 A C 0.329 177.865 177.584 -0.081 0.000 1.206 23 A CA 0.242 52.213 52.037 -0.109 0.000 0.850 23 A CB 0.462 19.428 19.000 -0.056 0.000 1.118 23 A HN 1.795 nan 8.150 nan 0.000 0.523 24 A N 2.645 125.366 122.820 -0.165 0.000 2.324 24 A HA 0.855 5.178 4.320 0.005 0.000 0.330 24 A C 0.197 177.720 177.584 -0.102 0.000 1.165 24 A CA 0.130 52.136 52.037 -0.052 0.000 0.813 24 A CB 0.745 19.709 19.000 -0.060 0.000 1.197 24 A HN 2.118 nan 8.150 nan 0.000 0.484 25 S N -0.084 115.651 115.700 0.058 0.000 2.552 25 S HA 0.675 5.148 4.470 0.005 0.000 0.272 25 S C 0.155 174.885 174.600 0.217 0.000 1.150 25 S CA 0.147 58.367 58.200 0.033 0.000 0.849 25 S CB 1.013 64.228 63.200 0.024 0.000 1.113 25 S HN 2.638 nan 8.310 nan 0.000 0.458 26 G N 0.537 109.436 108.800 0.166 0.000 2.134 26 G HA2 0.130 4.093 3.960 0.005 0.000 0.209 26 G HA3 0.130 4.093 3.960 0.005 0.000 0.209 26 G C -0.259 174.888 174.900 0.412 0.000 0.993 26 G CA 0.454 45.699 45.100 0.241 0.000 0.669 26 G HN 2.166 nan 8.290 nan 0.000 0.519 27 F N -2.334 117.641 119.950 0.043 0.000 2.878 27 F HA 0.611 5.141 4.527 0.005 0.000 0.322 27 F C -1.109 174.774 175.800 0.138 0.000 1.154 27 F CA -1.833 56.217 58.000 0.084 0.000 0.896 27 F CB 0.391 39.428 39.000 0.062 0.000 1.313 27 F HN -0.007 nan 8.300 nan 0.000 0.451 28 D N 1.583 122.094 120.400 0.185 0.000 2.342 28 D HA 0.051 4.694 4.640 0.005 0.000 0.260 28 D C 0.704 177.028 176.300 0.040 0.000 1.278 28 D CA 0.211 54.258 54.000 0.077 0.000 0.910 28 D CB 0.194 41.084 40.800 0.150 0.000 1.079 28 D HN 0.611 nan 8.370 nan 0.000 0.496 29 Y N 3.424 123.519 120.300 -0.342 0.000 2.207 29 Y HA -0.189 4.364 4.550 0.004 0.000 0.287 29 Y C 1.111 177.036 175.900 0.043 0.000 1.156 29 Y CA 1.029 58.943 58.100 -0.311 0.000 1.182 29 Y CB -0.151 38.131 38.460 -0.297 0.000 0.979 29 Y HN 0.260 nan 8.280 nan 0.000 0.521 30 S N 0.089 115.815 115.700 0.042 0.000 2.618 30 S HA 0.088 4.561 4.470 0.005 0.000 0.254 30 S C 0.821 175.454 174.600 0.055 0.000 1.284 30 S CA 0.024 58.218 58.200 -0.008 0.000 0.975 30 S CB 0.411 63.625 63.200 0.024 0.000 1.022 30 S HN 0.367 nan 8.310 nan 0.000 0.571 31 R N -1.834 118.676 120.500 0.016 0.000 4.021 31 R HA -0.206 4.137 4.340 0.005 0.000 0.448 31 R C -0.869 175.438 176.300 0.011 0.000 0.916 31 R CA 1.692 57.792 56.100 0.000 0.000 1.618 31 R CB -1.905 28.360 30.300 -0.059 0.000 2.271 31 R HN 0.678 nan 8.270 nan 0.000 0.507 32 Y N -1.024 119.353 120.300 0.128 0.000 2.377 32 Y HA 0.327 4.880 4.550 0.004 0.000 0.339 32 Y C 0.317 176.289 175.900 0.120 0.000 1.011 32 Y CA -1.055 57.180 58.100 0.226 0.000 1.093 32 Y CB 1.064 39.674 38.460 0.251 0.000 1.201 32 Y HN -0.100 nan 8.280 nan 0.000 0.455 33 W N 5.028 126.490 121.300 0.270 0.000 2.322 33 W HA 0.410 5.073 4.660 0.005 0.000 0.307 33 W C -0.658 175.906 176.519 0.075 0.000 1.220 33 W CA -0.614 56.781 57.345 0.083 0.000 1.210 33 W CB 0.627 30.075 29.460 -0.020 0.000 1.223 33 W HN 0.194 nan 8.180 nan 0.000 0.511 34 M N 2.735 122.421 119.600 0.144 0.000 2.478 34 M HA 0.471 4.955 4.480 0.005 0.000 0.327 34 M C -0.066 176.296 176.300 0.103 0.000 1.187 34 M CA -0.735 54.608 55.300 0.070 0.000 1.022 34 M CB 1.518 34.105 32.600 -0.021 0.000 1.629 34 M HN 0.325 nan 8.290 nan 0.000 0.461 35 S N 0.637 116.353 115.700 0.026 0.000 2.556 35 S HA 0.745 5.218 4.470 0.005 0.000 0.271 35 S C -2.346 172.200 174.600 -0.090 0.000 1.135 35 S CA -0.596 57.688 58.200 0.141 0.000 0.858 35 S CB 1.097 64.589 63.200 0.488 0.000 1.114 35 S HN 0.585 nan 8.310 nan 0.000 0.468 36 W N 1.936 123.262 121.300 0.045 0.000 2.606 36 W HA 0.760 5.422 4.660 0.004 0.000 0.332 36 W C -0.765 175.704 176.519 -0.083 0.000 1.052 36 W CA -0.394 56.947 57.345 -0.007 0.000 1.223 36 W CB 1.890 31.335 29.460 -0.024 0.000 1.383 36 W HN 0.497 nan 8.180 nan 0.000 0.524 37 V N 2.995 123.040 119.914 0.219 0.000 3.087 37 V HA 0.630 4.753 4.120 0.005 0.000 0.306 37 V C -0.570 175.622 176.094 0.163 0.000 1.187 37 V CA -1.391 60.969 62.300 0.099 0.000 0.999 37 V CB 2.299 34.072 31.823 -0.083 0.000 1.049 37 V HN 0.589 nan 8.190 nan 0.000 0.431 38 R N 2.433 122.943 120.500 0.017 0.000 2.771 38 R HA 0.790 5.133 4.340 0.005 0.000 0.274 38 R C -1.391 174.875 176.300 -0.057 0.000 0.987 38 R CA -0.879 55.100 56.100 -0.201 0.000 0.908 38 R CB 2.498 32.350 30.300 -0.747 0.000 1.213 38 R HN 0.682 nan 8.270 nan 0.000 0.468 39 Q N 2.180 121.930 119.800 -0.083 0.000 2.303 39 Q HA 0.491 4.835 4.340 0.005 0.000 0.267 39 Q C -1.371 174.606 176.000 -0.037 0.000 1.011 39 Q CA -0.597 55.215 55.803 0.015 0.000 0.740 39 Q CB 2.146 30.973 28.738 0.148 0.000 1.250 39 Q HN 0.825 nan 8.270 nan 0.000 0.458 40 A N 5.114 127.926 122.820 -0.014 0.000 2.425 40 A HA 0.479 4.802 4.320 0.005 0.000 0.249 40 A C -2.280 175.317 177.584 0.022 0.000 1.084 40 A CA -1.205 50.834 52.037 0.004 0.000 0.781 40 A CB -0.123 18.892 19.000 0.025 0.000 1.019 40 A HN 0.622 nan 8.150 nan 0.000 0.490 41 P HA 0.044 nan 4.420 nan 0.000 0.259 41 P C 1.087 178.409 177.300 0.037 0.000 1.155 41 P CA 2.296 65.417 63.100 0.035 0.000 0.759 41 P CB 0.211 31.940 31.700 0.049 0.000 0.753 42 G N 1.892 110.712 108.800 0.034 0.000 2.180 42 G HA2 -0.311 3.652 3.960 0.005 0.000 0.263 42 G HA3 -0.311 3.652 3.960 0.005 0.000 0.263 42 G C 0.283 175.202 174.900 0.031 0.000 0.989 42 G CA 0.535 45.654 45.100 0.032 0.000 0.692 42 G HN 0.540 nan 8.290 nan 0.000 0.526 43 K N -0.783 119.637 120.400 0.033 0.000 2.307 43 K HA 0.645 4.968 4.320 0.005 0.000 0.239 43 K C 1.179 177.801 176.600 0.037 0.000 1.083 43 K CA -0.493 55.815 56.287 0.035 0.000 0.913 43 K CB 0.949 33.472 32.500 0.038 0.000 1.322 43 K HN 0.199 nan 8.250 nan 0.000 0.514 44 G N 0.294 109.118 108.800 0.040 0.000 2.588 44 G HA2 0.349 4.312 3.960 0.005 0.000 0.278 44 G HA3 0.349 4.312 3.960 0.005 0.000 0.278 44 G C -0.428 174.510 174.900 0.062 0.000 1.307 44 G CA -0.660 44.466 45.100 0.044 0.000 1.016 44 G HN 0.298 nan 8.290 nan 0.000 0.503 45 L N -0.020 121.246 121.223 0.072 0.000 2.375 45 L HA 0.504 4.847 4.340 0.005 0.000 0.271 45 L C -0.055 176.882 176.870 0.111 0.000 1.107 45 L CA -0.604 54.302 54.840 0.111 0.000 0.806 45 L CB 1.200 43.332 42.059 0.123 0.000 1.146 45 L HN 0.207 nan 8.230 nan 0.000 0.447 46 K N 1.938 122.407 120.400 0.115 0.000 2.535 46 K HA 0.180 4.503 4.320 0.005 0.000 0.250 46 K C -1.451 175.243 176.600 0.155 0.000 0.948 46 K CA -0.546 55.820 56.287 0.131 0.000 0.796 46 K CB 2.209 34.763 32.500 0.090 0.000 1.216 46 K HN 0.467 nan 8.250 nan 0.000 0.432 47 W N 5.252 126.560 121.300 0.013 0.000 2.216 47 W HA 0.117 4.779 4.660 0.004 0.000 0.326 47 W C 0.385 176.906 176.519 0.002 0.000 1.319 47 W CA -0.289 57.067 57.345 0.019 0.000 1.213 47 W CB 0.422 29.949 29.460 0.112 0.000 1.171 47 W HN 0.533 nan 8.180 nan 0.000 0.557 48 I N 4.056 124.251 120.570 -0.624 0.000 2.685 48 I HA 0.376 4.549 4.170 0.005 0.000 0.251 48 I C 1.283 176.627 176.117 -1.287 0.000 1.102 48 I CA 1.225 62.038 61.300 -0.812 0.000 1.442 48 I CB -1.224 36.420 38.000 -0.592 0.000 1.194 48 I HN 0.563 nan 8.210 nan 0.000 0.448 49 G N 0.853 108.688 108.800 -1.609 0.000 2.349 49 G HA2 0.428 4.391 3.960 0.005 0.000 0.294 49 G HA3 0.428 4.391 3.960 0.005 0.000 0.294 49 G C -1.585 173.092 174.900 -0.371 0.000 1.380 49 G CA -0.439 43.761 45.100 -1.500 0.000 0.811 49 G HN 0.210 nan 8.290 nan 0.000 0.519 50 E N -1.337 118.905 120.200 0.070 0.000 2.429 50 E HA 0.754 5.107 4.350 0.005 0.000 0.276 50 E C -1.766 174.916 176.600 0.136 0.000 0.953 50 E CA -1.073 55.517 56.400 0.318 0.000 0.787 50 E CB 2.887 32.953 29.700 0.610 0.000 1.307 50 E HN 0.806 nan 8.360 nan 0.000 0.458 51 I N 2.552 123.182 120.570 0.100 0.000 2.571 51 I HA 0.261 4.434 4.170 0.005 0.000 0.289 51 I C -1.147 174.717 176.117 -0.420 0.000 1.115 51 I CA -0.834 60.396 61.300 -0.117 0.000 1.045 51 I CB 1.630 39.603 38.000 -0.046 0.000 1.238 51 I HN 0.740 nan 8.210 nan 0.000 0.424 52 N N 7.435 125.549 118.700 -0.977 0.000 2.317 52 N HA 0.342 5.085 4.740 0.005 0.000 0.245 52 N C -2.366 172.661 175.510 -0.805 0.000 1.294 52 N CA -1.521 50.499 53.050 -1.716 0.000 0.924 52 N CB -0.235 37.020 38.487 -2.054 0.000 1.186 52 N HN 0.267 nan 8.380 nan 0.000 0.495 53 P HA -0.172 nan 4.420 nan 0.000 0.215 53 P C 1.069 178.240 177.300 -0.216 0.000 1.157 53 P CA 1.933 64.836 63.100 -0.329 0.000 0.874 53 P CB 0.061 31.635 31.700 -0.210 0.000 0.790 54 V N -5.762 114.024 119.914 -0.214 0.000 3.577 54 V HA 0.255 4.378 4.120 0.005 0.000 0.294 54 V C 0.595 176.622 176.094 -0.112 0.000 1.317 54 V CA 0.373 62.600 62.300 -0.121 0.000 1.169 54 V CB -1.134 30.637 31.823 -0.087 0.000 1.011 54 V HN 0.088 nan 8.190 nan 0.000 0.426 55 S N 0.544 116.146 115.700 -0.164 0.000 3.380 55 S HA -0.252 4.221 4.470 0.005 0.000 0.300 55 S C 1.464 176.007 174.600 -0.095 0.000 1.255 55 S CA 1.362 59.493 58.200 -0.114 0.000 0.963 55 S CB -2.137 61.045 63.200 -0.030 0.000 1.106 55 S HN 1.317 nan 8.310 nan 0.000 0.629 56 S N -0.789 114.837 115.700 -0.124 0.000 2.489 56 S HA 0.181 4.654 4.470 0.005 0.000 0.228 56 S C 0.635 175.196 174.600 -0.065 0.000 0.995 56 S CA 0.644 58.799 58.200 -0.074 0.000 0.934 56 S CB 0.115 63.277 63.200 -0.064 0.000 0.771 56 S HN 0.501 nan 8.310 nan 0.000 0.522 57 T N 1.899 116.375 114.554 -0.130 0.000 2.881 57 T HA 0.683 5.036 4.350 0.005 0.000 0.290 57 T C -0.982 173.666 174.700 -0.086 0.000 1.000 57 T CA -0.516 61.545 62.100 -0.066 0.000 0.978 57 T CB 1.547 70.411 68.868 -0.007 0.000 0.997 57 T HN 0.229 nan 8.240 nan 0.000 0.443 58 I N 3.758 124.328 120.570 0.000 0.000 2.560 58 I HA 0.325 4.498 4.170 0.005 0.000 0.283 58 I C -0.984 175.094 176.117 -0.065 0.000 1.115 58 I CA -0.878 60.389 61.300 -0.056 0.000 1.066 58 I CB 1.641 39.622 38.000 -0.032 0.000 1.221 58 I HN 0.460 nan 8.210 nan 0.000 0.450 59 N N 5.308 123.970 118.700 -0.063 0.000 2.384 59 N HA 0.631 5.374 4.740 0.005 0.000 0.301 59 N C -1.387 173.976 175.510 -0.246 0.000 1.133 59 N CA -0.530 52.558 53.050 0.064 0.000 0.853 59 N CB 2.260 40.945 38.487 0.330 0.000 1.241 59 N HN 0.308 nan 8.380 nan 0.000 0.502 60 Y N -1.001 119.344 120.300 0.074 0.000 2.576 60 Y HA 0.306 4.857 4.550 0.003 0.000 0.346 60 Y C 0.972 176.843 175.900 -0.049 0.000 1.018 60 Y CA -0.851 57.121 58.100 -0.213 0.000 1.050 60 Y CB 1.248 39.681 38.460 -0.045 0.000 1.280 60 Y HN 0.322 nan 8.280 nan 0.000 0.474 61 T N 2.491 117.007 114.554 -0.063 0.000 2.900 61 T HA 0.197 4.550 4.350 0.005 0.000 0.307 61 T C -2.558 172.293 174.700 0.252 0.000 1.065 61 T CA -1.243 61.004 62.100 0.246 0.000 1.105 61 T CB 0.176 69.137 68.868 0.154 0.000 0.979 61 T HN 0.267 nan 8.240 nan 0.000 0.544 62 P HA 0.203 nan 4.420 nan 0.000 0.256 62 P C -1.025 176.383 177.300 0.180 0.000 1.189 62 P CA 0.312 63.527 63.100 0.191 0.000 0.808 62 P CB 0.246 32.042 31.700 0.161 0.000 0.793 63 S N 2.987 118.789 115.700 0.170 0.000 2.615 63 S HA 0.421 4.894 4.470 0.005 0.000 0.269 63 S C -0.990 173.650 174.600 0.066 0.000 1.161 63 S CA -0.889 57.406 58.200 0.158 0.000 0.817 63 S CB 0.354 63.746 63.200 0.320 0.000 1.131 63 S HN 0.145 nan 8.310 nan 0.000 0.467 64 L N 3.306 124.530 121.223 0.001 0.000 2.573 64 L HA 0.094 4.437 4.340 0.005 0.000 0.290 64 L C 1.722 178.534 176.870 -0.096 0.000 1.247 64 L CA -0.200 54.605 54.840 -0.058 0.000 0.876 64 L CB -0.064 41.934 42.059 -0.101 0.000 1.123 64 L HN 0.862 nan 8.230 nan 0.000 0.505 65 K N 1.238 121.590 120.400 -0.081 0.000 2.056 65 K HA -0.260 4.064 4.320 0.005 0.000 0.225 65 K C 0.875 177.380 176.600 -0.159 0.000 1.053 65 K CA 2.313 58.544 56.287 -0.093 0.000 0.966 65 K CB -0.126 32.334 32.500 -0.068 0.000 0.735 65 K HN 0.662 nan 8.250 nan 0.000 0.455 66 D N -0.826 119.470 120.400 -0.173 0.000 2.501 66 D HA 0.044 4.688 4.640 0.005 0.000 0.224 66 D C 1.018 177.158 176.300 -0.266 0.000 1.202 66 D CA 0.015 53.892 54.000 -0.206 0.000 0.829 66 D CB 0.589 41.305 40.800 -0.141 0.000 1.023 66 D HN -0.009 nan 8.370 nan 0.000 0.499 67 K N 0.092 120.288 120.400 -0.340 0.000 2.089 67 K HA -0.120 4.203 4.320 0.005 0.000 0.210 67 K C -0.048 176.114 176.600 -0.730 0.000 1.048 67 K CA 1.257 57.203 56.287 -0.567 0.000 0.926 67 K CB -0.051 32.015 32.500 -0.724 0.000 0.714 67 K HN 0.017 nan 8.250 nan 0.000 0.448 68 F N -0.571 119.238 119.950 -0.235 0.000 2.546 68 F HA 0.485 5.014 4.527 0.003 0.000 0.320 68 F C -0.270 175.400 175.800 -0.217 0.000 1.076 68 F CA -1.092 56.801 58.000 -0.178 0.000 0.928 68 F CB 1.690 40.672 39.000 -0.030 0.000 1.189 68 F HN -0.307 nan 8.300 nan 0.000 0.465 69 I N 4.376 125.051 120.570 0.175 0.000 2.542 69 I HA 0.307 4.480 4.170 0.005 0.000 0.278 69 I C -0.943 175.335 176.117 0.268 0.000 1.069 69 I CA -0.217 61.201 61.300 0.196 0.000 1.100 69 I CB 1.150 39.188 38.000 0.064 0.000 1.204 69 I HN 0.469 nan 8.210 nan 0.000 0.470 70 I N 5.365 126.188 120.570 0.421 0.000 2.352 70 I HA 0.244 4.417 4.170 0.005 0.000 0.290 70 I C 0.589 176.857 176.117 0.252 0.000 1.036 70 I CA 0.306 61.775 61.300 0.283 0.000 1.336 70 I CB 1.110 39.221 38.000 0.185 0.000 1.407 70 I HN 0.587 nan 8.210 nan 0.000 0.497 71 S N 6.801 122.679 115.700 0.297 0.000 2.697 71 S HA 0.922 5.396 4.470 0.005 0.000 0.289 71 S C -0.657 174.160 174.600 0.362 0.000 1.149 71 S CA -1.025 57.339 58.200 0.273 0.000 0.850 71 S CB 2.599 65.940 63.200 0.235 0.000 1.151 71 S HN 0.763 nan 8.310 nan 0.000 0.491 72 R N -0.608 120.084 120.500 0.321 0.000 2.692 72 R HA 0.713 5.056 4.340 0.005 0.000 0.269 72 R C -2.444 174.030 176.300 0.290 0.000 1.030 72 R CA -0.689 55.596 56.100 0.308 0.000 0.882 72 R CB 1.173 31.627 30.300 0.257 0.000 1.250 72 R HN 0.537 nan 8.270 nan 0.000 0.465 73 D N 0.755 121.302 120.400 0.244 0.000 2.375 73 D HA 0.263 4.907 4.640 0.005 0.000 0.259 73 D C -0.375 175.985 176.300 0.101 0.000 1.235 73 D CA -0.567 53.547 54.000 0.190 0.000 0.924 73 D CB 0.950 41.905 40.800 0.257 0.000 1.143 73 D HN 0.576 nan 8.370 nan 0.000 0.529 74 N N 1.761 120.573 118.700 0.187 0.000 2.348 74 N HA -0.128 4.615 4.740 0.005 0.000 0.185 74 N C 1.544 177.094 175.510 0.067 0.000 1.019 74 N CA 0.916 54.107 53.050 0.236 0.000 0.880 74 N CB 0.111 38.728 38.487 0.217 0.000 0.965 74 N HN 0.512 nan 8.380 nan 0.000 0.437 75 A N 0.611 123.455 122.820 0.040 0.000 2.014 75 A HA -0.031 4.293 4.320 0.005 0.000 0.218 75 A C 1.883 179.448 177.584 -0.032 0.000 1.163 75 A CA 1.107 53.150 52.037 0.010 0.000 0.652 75 A CB -0.001 19.013 19.000 0.024 0.000 0.808 75 A HN 0.172 nan 8.150 nan 0.000 0.449 76 K N -0.906 119.456 120.400 -0.064 0.000 2.387 76 K HA 0.143 4.466 4.320 0.005 0.000 0.203 76 K C -0.707 175.729 176.600 -0.273 0.000 1.030 76 K CA 0.282 56.503 56.287 -0.109 0.000 1.099 76 K CB 0.410 32.888 32.500 -0.037 0.000 0.863 76 K HN 0.290 nan 8.250 nan 0.000 0.529 77 D N 1.240 121.390 120.400 -0.417 0.000 2.751 77 D HA -0.144 4.499 4.640 0.005 0.000 0.233 77 D C -0.962 174.646 176.300 -1.154 0.000 1.149 77 D CA 1.301 54.741 54.000 -0.933 0.000 0.682 77 D CB -0.941 39.530 40.800 -0.549 0.000 1.068 77 D HN 0.121 nan 8.370 nan 0.000 0.429 78 T N -0.077 113.971 114.554 -0.844 0.000 2.863 78 T HA 0.619 4.972 4.350 0.005 0.000 0.285 78 T C -0.306 174.028 174.700 -0.610 0.000 1.009 78 T CA -0.787 60.906 62.100 -0.677 0.000 0.989 78 T CB 2.133 70.673 68.868 -0.546 0.000 1.004 78 T HN 0.104 nan 8.240 nan 0.000 0.455 79 L N 3.055 124.029 121.223 -0.415 0.000 2.331 79 L HA 0.703 5.046 4.340 0.005 0.000 0.275 79 L C -1.734 175.061 176.870 -0.125 0.000 1.022 79 L CA -0.638 54.146 54.840 -0.094 0.000 0.812 79 L CB 0.756 42.857 42.059 0.069 0.000 1.257 79 L HN 0.668 nan 8.230 nan 0.000 0.435 80 Y N 4.434 125.011 120.300 0.462 0.000 2.512 80 Y HA 0.691 5.244 4.550 0.005 0.000 0.348 80 Y C -0.980 175.056 175.900 0.226 0.000 0.990 80 Y CA -0.965 57.345 58.100 0.349 0.000 1.033 80 Y CB 2.077 40.633 38.460 0.161 0.000 1.259 80 Y HN 0.526 nan 8.280 nan 0.000 0.461 81 L N 2.968 124.166 121.223 -0.041 0.000 2.446 81 L HA 0.472 4.815 4.340 0.005 0.000 0.268 81 L C -1.462 175.237 176.870 -0.285 0.000 0.975 81 L CA -0.527 54.031 54.840 -0.470 0.000 0.848 81 L CB 1.679 42.766 42.059 -1.620 0.000 1.225 81 L HN 0.656 nan 8.230 nan 0.000 0.410 82 Q N 5.359 125.097 119.800 -0.103 0.000 2.257 82 Q HA 0.657 5.000 4.340 0.005 0.000 0.255 82 Q C -1.010 174.940 176.000 -0.083 0.000 0.920 82 Q CA -0.345 55.401 55.803 -0.096 0.000 0.927 82 Q CB 2.425 31.128 28.738 -0.058 0.000 1.229 82 Q HN 0.621 nan 8.270 nan 0.000 0.433 83 I N 0.767 121.257 120.570 -0.134 0.000 2.530 83 I HA 0.459 4.632 4.170 0.005 0.000 0.297 83 I C -0.185 175.823 176.117 -0.181 0.000 1.011 83 I CA -0.590 60.612 61.300 -0.163 0.000 1.107 83 I CB 2.154 40.065 38.000 -0.149 0.000 1.285 83 I HN 0.481 nan 8.210 nan 0.000 0.436 84 S N 3.107 118.668 115.700 -0.232 0.000 2.634 84 S HA 0.412 4.885 4.470 0.005 0.000 0.296 84 S C -0.562 173.932 174.600 -0.176 0.000 1.104 84 S CA -0.749 57.345 58.200 -0.177 0.000 0.920 84 S CB 1.596 64.698 63.200 -0.165 0.000 1.111 84 S HN 0.559 nan 8.310 nan 0.000 0.493 85 K N 0.110 120.435 120.400 -0.125 0.000 3.078 85 K HA -0.126 4.197 4.320 0.005 0.000 0.261 85 K C -0.396 176.145 176.600 -0.100 0.000 0.947 85 K CA 0.178 56.403 56.287 -0.103 0.000 0.702 85 K CB -2.871 29.565 32.500 -0.107 0.000 1.318 85 K HN 0.435 nan 8.250 nan 0.000 0.473 86 V N 1.389 121.249 119.914 -0.090 0.000 2.644 86 V HA -0.076 4.047 4.120 0.005 0.000 0.305 86 V C 1.439 177.514 176.094 -0.032 0.000 1.053 86 V CA 0.647 62.909 62.300 -0.063 0.000 1.186 86 V CB 0.029 31.823 31.823 -0.049 0.000 0.895 86 V HN 0.513 nan 8.190 nan 0.000 0.490 87 R N 2.644 123.137 120.500 -0.012 0.000 2.905 87 R HA 0.538 4.881 4.340 0.005 0.000 0.260 87 R C 1.362 177.683 176.300 0.035 0.000 1.086 87 R CA -0.093 56.010 56.100 0.006 0.000 0.978 87 R CB 1.139 31.438 30.300 -0.002 0.000 1.215 87 R HN 0.535 nan 8.270 nan 0.000 0.480 88 S N 0.158 115.882 115.700 0.040 0.000 2.400 88 S HA -0.260 4.213 4.470 0.005 0.000 0.234 88 S C 1.154 175.798 174.600 0.073 0.000 1.049 88 S CA 1.895 60.130 58.200 0.059 0.000 1.039 88 S CB -0.481 62.749 63.200 0.051 0.000 0.856 88 S HN 0.729 nan 8.310 nan 0.000 0.465 89 E N 1.692 121.933 120.200 0.068 0.000 2.267 89 E HA -0.064 4.289 4.350 0.005 0.000 0.197 89 E C 1.306 177.978 176.600 0.120 0.000 0.998 89 E CA 1.236 57.686 56.400 0.083 0.000 0.830 89 E CB -0.374 29.372 29.700 0.077 0.000 0.751 89 E HN 0.676 nan 8.360 nan 0.000 0.491 90 D N -0.317 120.164 120.400 0.135 0.000 2.340 90 D HA -0.011 4.632 4.640 0.005 0.000 0.220 90 D C -0.081 176.377 176.300 0.263 0.000 1.039 90 D CA 0.375 54.511 54.000 0.227 0.000 0.866 90 D CB 0.068 40.973 40.800 0.175 0.000 0.913 90 D HN -0.002 nan 8.370 nan 0.000 0.523 91 T N 1.498 116.154 114.554 0.170 0.000 2.751 91 T HA 0.480 4.833 4.350 0.005 0.000 0.290 91 T C 0.095 174.877 174.700 0.138 0.000 0.919 91 T CA -0.017 62.180 62.100 0.161 0.000 1.136 91 T CB 0.622 69.561 68.868 0.119 0.000 0.875 91 T HN 0.155 nan 8.240 nan 0.000 0.532 92 A N 3.579 126.501 122.820 0.170 0.000 2.490 92 A HA 0.579 4.902 4.320 0.005 0.000 0.292 92 A C -1.808 175.783 177.584 0.011 0.000 1.047 92 A CA -0.910 51.136 52.037 0.016 0.000 0.632 92 A CB 0.538 19.446 19.000 -0.153 0.000 1.323 92 A HN 0.632 nan 8.150 nan 0.000 0.448 93 L N 0.868 122.017 121.223 -0.123 0.000 2.319 93 L HA 0.633 4.976 4.340 0.005 0.000 0.280 93 L C -1.268 175.402 176.870 -0.332 0.000 1.099 93 L CA 0.121 54.852 54.840 -0.181 0.000 0.828 93 L CB -0.147 41.733 42.059 -0.297 0.000 1.150 93 L HN 0.513 nan 8.230 nan 0.000 0.442 94 Y N 5.139 125.353 120.300 -0.142 0.000 2.331 94 Y HA 0.464 5.016 4.550 0.005 0.000 0.338 94 Y C -0.875 175.105 175.900 0.133 0.000 0.976 94 Y CA -0.163 57.976 58.100 0.065 0.000 1.137 94 Y CB 1.085 39.640 38.460 0.159 0.000 1.172 94 Y HN 0.459 nan 8.280 nan 0.000 0.478 95 Y N 2.099 122.639 120.300 0.400 0.000 2.377 95 Y HA 0.495 5.048 4.550 0.005 0.000 0.339 95 Y C 0.127 176.029 175.900 0.004 0.000 1.011 95 Y CA -1.554 56.698 58.100 0.254 0.000 1.093 95 Y CB 1.099 39.750 38.460 0.318 0.000 1.201 95 Y HN 0.631 nan 8.280 nan 0.000 0.455 96 c N 0.847 119.384 118.600 -0.105 0.000 2.370 96 c HA 1.003 5.577 4.570 0.005 0.000 0.354 96 c C 0.111 174.015 174.090 -0.310 0.000 1.218 96 c CA -0.907 55.057 56.329 -0.608 0.000 2.154 96 c CB 0.193 42.166 42.510 -0.894 0.000 2.391 96 c HN 0.998 nan 8.230 nan 0.000 0.540 97 A N 2.460 125.078 122.820 -0.337 0.000 2.488 97 A HA 0.749 5.072 4.320 0.005 0.000 0.298 97 A C -0.419 177.086 177.584 -0.131 0.000 1.044 97 A CA -0.599 51.260 52.037 -0.297 0.000 0.693 97 A CB 0.981 19.583 19.000 -0.662 0.000 1.272 97 A HN 1.056 nan 8.150 nan 0.000 0.402 98 R N 2.876 123.304 120.500 -0.120 0.000 2.490 98 R HA 0.529 4.873 4.340 0.005 0.000 0.280 98 R C -1.308 175.037 176.300 0.075 0.000 1.077 98 R CA -0.153 55.899 56.100 -0.080 0.000 1.065 98 R CB 0.265 30.311 30.300 -0.424 0.000 1.003 98 R HN 0.682 nan 8.270 nan 0.000 0.470 99 L N 4.257 125.638 121.223 0.264 0.000 2.331 99 L HA 0.546 4.889 4.340 0.005 0.000 0.275 99 L C -0.720 176.471 176.870 0.534 0.000 1.022 99 L CA -0.787 54.238 54.840 0.308 0.000 0.812 99 L CB 1.293 43.502 42.059 0.250 0.000 1.257 99 L HN 0.695 nan 8.230 nan 0.000 0.435 100 Y N 1.508 121.835 120.300 0.046 0.000 2.958 100 Y HA 0.572 5.126 4.550 0.005 0.000 0.315 100 Y C -1.403 173.698 175.900 -1.333 0.000 1.541 100 Y CA -0.935 56.862 58.100 -0.505 0.000 1.087 100 Y CB 1.804 40.082 38.460 -0.303 0.000 1.593 100 Y HN 0.465 nan 8.280 nan 0.000 0.446 101 Y N -1.628 117.615 120.300 -1.761 0.000 2.713 101 Y HA 0.691 5.244 4.550 0.005 0.000 0.335 101 Y C -0.171 175.339 175.900 -0.650 0.000 1.222 101 Y CA -0.729 56.442 58.100 -1.547 0.000 1.061 101 Y CB 0.842 38.255 38.460 -1.745 0.000 1.314 101 Y HN 0.621 nan 8.280 nan 0.000 0.453 102 G N -0.073 108.657 108.800 -0.117 0.000 2.598 102 G HA2 0.033 3.996 3.960 0.005 0.000 0.225 102 G HA3 0.033 3.996 3.960 0.005 0.000 0.225 102 G C 0.155 175.100 174.900 0.075 0.000 1.631 102 G CA 0.068 45.146 45.100 -0.036 0.000 0.821 102 G HN 0.599 nan 8.290 nan 0.000 0.610 103 Y N 0.993 121.372 120.300 0.133 0.000 2.457 103 Y HA 0.279 4.832 4.550 0.005 0.000 0.292 103 Y C 2.275 178.186 175.900 0.018 0.000 1.125 103 Y CA 0.461 58.633 58.100 0.119 0.000 1.254 103 Y CB 0.345 38.915 38.460 0.184 0.000 1.012 103 Y HN 0.468 nan 8.280 nan 0.000 0.555 104 G N -2.617 106.224 108.800 0.069 0.000 2.672 104 G HA2 -0.184 3.779 3.960 0.005 0.000 0.197 104 G HA3 -0.184 3.779 3.960 0.005 0.000 0.197 104 G C -0.531 174.124 174.900 -0.410 0.000 0.995 104 G CA -0.700 44.144 45.100 -0.427 0.000 0.754 104 G HN 0.135 nan 8.290 nan 0.000 0.505 105 Y N 1.546 121.795 120.300 -0.085 0.000 2.627 105 Y HA 0.542 5.096 4.550 0.006 0.000 0.347 105 Y C 0.691 176.584 175.900 -0.012 0.000 1.099 105 Y CA -1.592 56.514 58.100 0.011 0.000 1.408 105 Y CB -0.449 38.039 38.460 0.046 0.000 1.247 105 Y HN 0.219 nan 8.280 nan 0.000 0.506 106 W N 3.508 124.668 121.300 -0.233 0.000 2.345 106 W HA 0.126 4.792 4.660 0.008 0.000 0.346 106 W C -0.050 176.307 176.519 -0.270 0.000 1.243 106 W CA -0.129 56.993 57.345 -0.373 0.000 1.327 106 W CB -0.254 28.906 29.460 -0.501 0.000 1.187 106 W HN 0.464 nan 8.180 nan 0.000 0.588 107 Y N -1.438 118.870 120.300 0.012 0.000 2.644 107 Y HA 0.638 5.192 4.550 0.006 0.000 0.338 107 Y C -1.155 174.616 175.900 -0.216 0.000 1.119 107 Y CA -3.545 54.510 58.100 -0.074 0.000 1.060 107 Y CB 0.169 38.678 38.460 0.081 0.000 1.294 107 Y HN 0.193 nan 8.280 nan 0.000 0.472 108 F N 2.333 122.568 119.950 0.475 0.000 2.462 108 F HA 0.223 4.752 4.527 0.004 0.000 0.354 108 F C 1.250 177.267 175.800 0.362 0.000 1.192 108 F CA -0.240 57.899 58.000 0.232 0.000 1.173 108 F CB 0.115 39.058 39.000 -0.096 0.000 1.402 108 F HN 0.705 nan 8.300 nan 0.000 0.595 109 D N 2.073 122.756 120.400 0.471 0.000 2.137 109 D HA -0.156 4.487 4.640 0.005 0.000 0.193 109 D C 0.147 176.565 176.300 0.198 0.000 0.993 109 D CA 1.564 55.776 54.000 0.353 0.000 0.846 109 D CB 0.282 41.269 40.800 0.311 0.000 0.990 109 D HN 0.102 nan 8.370 nan 0.000 0.448 110 V N 0.424 120.387 119.914 0.082 0.000 2.487 110 V HA 0.337 4.460 4.120 0.005 0.000 0.298 110 V C -0.759 175.401 176.094 0.110 0.000 1.028 110 V CA -0.874 61.477 62.300 0.085 0.000 0.860 110 V CB 1.474 33.220 31.823 -0.127 0.000 0.991 110 V HN 0.176 nan 8.190 nan 0.000 0.427 111 W N 2.194 123.458 121.300 -0.060 0.000 2.497 111 W HA 0.778 5.442 4.660 0.007 0.000 0.359 111 W C 0.737 177.241 176.519 -0.026 0.000 1.131 111 W CA -0.381 56.927 57.345 -0.062 0.000 1.280 111 W CB 1.127 30.474 29.460 -0.190 0.000 1.319 111 W HN 0.734 nan 8.180 nan 0.000 0.626 112 G N -0.289 108.678 108.800 0.279 0.000 2.601 112 G HA2 0.520 4.483 3.960 0.005 0.000 0.317 112 G HA3 0.520 4.483 3.960 0.005 0.000 0.317 112 G C 0.340 175.453 174.900 0.354 0.000 1.246 112 G CA -0.278 44.960 45.100 0.231 0.000 1.012 112 G HN 0.646 nan 8.290 nan 0.000 0.494 113 A N -1.404 121.576 122.820 0.266 0.000 2.066 113 A HA 0.496 4.819 4.320 0.005 0.000 0.218 113 A C 1.606 179.378 177.584 0.314 0.000 1.157 113 A CA 1.654 53.859 52.037 0.280 0.000 0.670 113 A CB -1.015 18.078 19.000 0.156 0.000 0.804 113 A HN 2.597 nan 8.150 nan 0.000 0.453 114 G N -1.407 107.547 108.800 0.257 0.000 2.755 114 G HA2 0.115 4.078 3.960 0.005 0.000 0.686 114 G HA3 0.115 4.078 3.960 0.005 0.000 0.686 114 G C -0.165 174.765 174.900 0.050 0.000 1.427 114 G CA -0.239 44.914 45.100 0.089 0.000 0.873 114 G HN 1.422 nan 8.290 nan 0.000 0.580 115 T N -0.986 113.627 114.554 0.098 0.000 2.823 115 T HA 0.723 5.076 4.350 0.005 0.000 0.279 115 T C 0.212 174.970 174.700 0.098 0.000 0.998 115 T CA -0.097 62.059 62.100 0.094 0.000 0.994 115 T CB 1.956 70.895 68.868 0.118 0.000 0.960 115 T HN 0.898 nan 8.240 nan 0.000 0.448 116 T N 2.535 117.123 114.554 0.056 0.000 2.856 116 T HA 0.510 4.863 4.350 0.005 0.000 0.292 116 T C -0.143 174.608 174.700 0.085 0.000 0.980 116 T CA -0.531 61.608 62.100 0.066 0.000 1.091 116 T CB 0.929 69.806 68.868 0.016 0.000 0.936 116 T HN 0.573 nan 8.240 nan 0.000 0.503 117 V N 3.687 123.689 119.914 0.147 0.000 2.448 117 V HA 0.483 4.606 4.120 0.005 0.000 0.295 117 V C 0.044 176.204 176.094 0.109 0.000 1.025 117 V CA -0.678 61.685 62.300 0.104 0.000 0.859 117 V CB 2.084 33.968 31.823 0.101 0.000 0.988 117 V HN 0.994 nan 8.190 nan 0.000 0.431 118 T N 4.362 118.960 114.554 0.073 0.000 2.809 118 T HA 0.492 4.845 4.350 0.005 0.000 0.284 118 T C -0.454 174.306 174.700 0.099 0.000 0.992 118 T CA -0.381 61.773 62.100 0.090 0.000 0.957 118 T CB 1.473 70.382 68.868 0.068 0.000 0.942 118 T HN 0.315 nan 8.240 nan 0.000 0.439 119 V N 3.241 123.220 119.914 0.108 0.000 2.311 119 V HA 0.761 4.884 4.120 0.005 0.000 0.275 119 V C 0.167 176.327 176.094 0.109 0.000 1.022 119 V CA -0.314 62.039 62.300 0.089 0.000 0.830 119 V CB 0.855 32.720 31.823 0.070 0.000 1.012 119 V HN 0.928 nan 8.190 nan 0.000 0.452 120 S N 2.566 118.336 115.700 0.118 0.000 2.587 120 S HA 0.436 4.909 4.470 0.005 0.000 0.269 120 S C 0.677 175.319 174.600 0.070 0.000 1.154 120 S CA 0.197 58.467 58.200 0.116 0.000 0.824 120 S CB 2.147 65.495 63.200 0.246 0.000 1.118 120 S HN 0.878 nan 8.310 nan 0.000 0.462 121 S N 1.346 117.046 115.700 0.000 0.000 2.502 121 S HA 0.504 4.977 4.470 0.005 0.000 0.215 121 S C 0.933 175.471 174.600 -0.104 0.000 1.009 121 S CA 0.414 58.593 58.200 -0.035 0.000 0.908 121 S CB -0.194 62.980 63.200 -0.044 0.000 0.801 121 S HN 1.174 nan 8.310 nan 0.000 0.505 122 A N 1.752 124.435 122.820 -0.228 0.000 2.475 122 A HA 0.488 4.811 4.320 0.005 0.000 0.239 122 A C 0.124 177.492 177.584 -0.360 0.000 1.087 122 A CA 0.080 51.830 52.037 -0.479 0.000 0.779 122 A CB 0.009 18.352 19.000 -1.096 0.000 1.036 122 A HN 0.385 nan 8.150 nan 0.000 0.506 123 K N 0.305 120.524 120.400 -0.302 0.000 2.123 123 K HA 0.460 4.783 4.320 0.005 0.000 0.259 123 K C -0.182 176.488 176.600 0.117 0.000 0.960 123 K CA -0.092 56.164 56.287 -0.052 0.000 0.872 123 K CB 1.322 33.800 32.500 -0.037 0.000 1.079 123 K HN 0.631 nan 8.250 nan 0.000 0.440 124 T N 2.508 117.207 114.554 0.241 0.000 2.831 124 T HA 0.108 4.461 4.350 0.005 0.000 0.291 124 T C -0.335 174.520 174.700 0.258 0.000 0.981 124 T CA 0.389 62.691 62.100 0.337 0.000 1.174 124 T CB -0.062 68.951 68.868 0.242 0.000 0.929 124 T HN 0.422 nan 8.240 nan 0.000 0.532 125 T N 6.887 121.626 114.554 0.309 0.000 2.928 125 T HA 0.433 4.786 4.350 0.005 0.000 0.296 125 T C -2.523 172.252 174.700 0.126 0.000 1.000 125 T CA -1.210 60.999 62.100 0.182 0.000 0.989 125 T CB 2.032 70.980 68.868 0.134 0.000 1.005 125 T HN 0.321 nan 8.240 nan 0.000 0.442 126 P HA 0.270 nan 4.420 nan 0.000 0.272 126 P C -2.768 174.485 177.300 -0.079 0.000 1.223 126 P CA -1.425 61.655 63.100 -0.034 0.000 0.784 126 P CB 0.063 31.784 31.700 0.034 0.000 0.923 127 P HA 0.177 nan 4.420 nan 0.000 0.282 127 P C -0.584 176.639 177.300 -0.129 0.000 1.259 127 P CA -0.407 62.639 63.100 -0.089 0.000 0.826 127 P CB 0.799 32.360 31.700 -0.231 0.000 1.064 128 S N 0.494 116.096 115.700 -0.162 0.000 2.474 128 S HA 0.328 4.801 4.470 0.005 0.000 0.321 128 S C -0.128 174.102 174.600 -0.616 0.000 1.080 128 S CA -0.566 57.418 58.200 -0.360 0.000 1.106 128 S CB 0.336 63.323 63.200 -0.355 0.000 0.984 128 S HN 0.154 nan 8.310 nan 0.000 0.464 129 V N 5.361 124.966 119.914 -0.515 0.000 2.406 129 V HA 0.396 4.519 4.120 0.005 0.000 0.272 129 V C -1.064 174.765 176.094 -0.441 0.000 1.043 129 V CA -0.519 61.530 62.300 -0.419 0.000 0.915 129 V CB -0.128 31.550 31.823 -0.240 0.000 0.988 129 V HN 0.709 nan 8.190 nan 0.000 0.466 130 Y N 6.068 126.374 120.300 0.008 0.000 2.393 130 Y HA 0.532 5.085 4.550 0.005 0.000 0.341 130 Y C -2.209 173.712 175.900 0.034 0.000 0.988 130 Y CA -3.377 54.737 58.100 0.024 0.000 1.078 130 Y CB 1.928 40.407 38.460 0.032 0.000 1.203 130 Y HN 0.423 nan 8.280 nan 0.000 0.453 131 P HA 0.217 nan 4.420 nan 0.000 0.281 131 P C -0.807 176.584 177.300 0.152 0.000 1.252 131 P CA -0.090 63.105 63.100 0.159 0.000 0.778 131 P CB 1.347 33.138 31.700 0.151 0.000 0.895 132 L N 2.931 124.239 121.223 0.142 0.000 2.360 132 L HA 0.493 4.836 4.340 0.005 0.000 0.265 132 L C 0.711 177.604 176.870 0.037 0.000 1.066 132 L CA -0.647 54.252 54.840 0.097 0.000 0.929 132 L CB 0.743 42.864 42.059 0.103 0.000 1.306 132 L HN 0.363 nan 8.230 nan 0.000 0.434 133 A N 3.854 126.707 122.820 0.055 0.000 2.303 133 A HA 0.793 5.116 4.320 0.005 0.000 0.317 133 A C -2.374 175.241 177.584 0.050 0.000 1.149 133 A CA -1.437 50.623 52.037 0.039 0.000 0.822 133 A CB 0.354 19.473 19.000 0.199 0.000 1.131 133 A HN 0.356 nan 8.150 nan 0.000 0.493 134 P HA 0.250 nan 4.420 nan 0.000 0.268 134 P C 0.625 177.991 177.300 0.111 0.000 1.204 134 P CA 0.390 63.531 63.100 0.068 0.000 0.768 134 P CB 0.615 32.367 31.700 0.087 0.000 0.842 135 G N 1.588 110.432 108.800 0.073 0.000 2.647 135 G HA2 -0.021 3.942 3.960 0.005 0.000 0.234 135 G HA3 -0.021 3.942 3.960 0.005 0.000 0.234 135 G C 0.622 175.566 174.900 0.074 0.000 1.252 135 G CA -0.385 44.755 45.100 0.066 0.000 0.846 135 G HN 0.439 nan 8.290 nan 0.000 0.589 136 S N 0.401 116.138 115.700 0.062 0.000 3.054 136 S HA 0.257 4.730 4.470 0.005 0.000 0.243 136 S C 1.260 175.885 174.600 0.042 0.000 1.013 136 S CA 0.548 58.780 58.200 0.053 0.000 1.119 136 S CB -0.125 63.100 63.200 0.041 0.000 0.838 136 S HN 1.038 nan 8.310 nan 0.000 0.505 137 A N 0.154 123.001 122.820 0.045 0.000 2.504 137 A HA 0.660 4.983 4.320 0.005 0.000 0.263 137 A C 0.358 177.966 177.584 0.039 0.000 0.885 137 A CA -0.215 51.843 52.037 0.035 0.000 1.086 137 A CB 0.059 19.075 19.000 0.027 0.000 1.203 137 A HN 0.435 nan 8.150 nan 0.000 0.496 138 A N 0.651 123.503 122.820 0.054 0.000 2.366 138 A HA 0.645 4.968 4.320 0.005 0.000 0.272 138 A C 0.673 178.290 177.584 0.055 0.000 1.135 138 A CA 0.357 52.429 52.037 0.059 0.000 0.804 138 A CB 0.246 19.297 19.000 0.086 0.000 1.064 138 A HN 1.561 nan 8.150 nan 0.000 0.499 139 A N 3.151 125.997 122.820 0.043 0.000 2.915 139 A HA 0.524 4.847 4.320 0.005 0.000 0.292 139 A C 0.966 178.576 177.584 0.044 0.000 1.632 139 A CA 0.195 52.254 52.037 0.037 0.000 1.337 139 A CB -1.075 17.941 19.000 0.027 0.000 1.111 139 A HN 2.065 nan 8.150 nan 0.000 0.569 140 A N 2.196 125.050 122.820 0.057 0.000 2.625 140 A HA 0.373 4.696 4.320 0.005 0.000 0.289 140 A C 1.101 178.715 177.584 0.049 0.000 1.411 140 A CA 0.805 52.883 52.037 0.069 0.000 1.035 140 A CB -1.045 17.995 19.000 0.068 0.000 0.992 140 A HN 1.625 nan 8.150 nan 0.000 0.580 141 A N 2.454 125.300 122.820 0.044 0.000 2.257 141 A HA 0.600 4.923 4.320 0.005 0.000 0.290 141 A C 1.704 179.306 177.584 0.029 0.000 1.201 141 A CA 0.294 52.349 52.037 0.029 0.000 0.863 141 A CB -0.234 18.779 19.000 0.021 0.000 1.256 141 A HN 0.904 nan 8.150 nan 0.000 0.506 142 S N -0.372 115.339 115.700 0.019 0.000 2.380 142 S HA -0.136 4.338 4.470 0.005 0.000 0.229 142 S C 0.871 175.480 174.600 0.015 0.000 1.050 142 S CA 1.414 59.622 58.200 0.015 0.000 1.100 142 S CB -0.434 62.770 63.200 0.007 0.000 0.984 142 S HN 0.589 nan 8.310 nan 0.000 0.434 143 M N 0.865 120.469 119.600 0.007 0.000 2.423 143 M HA 0.531 5.014 4.480 0.005 0.000 0.335 143 M C -0.529 175.770 176.300 -0.002 0.000 1.177 143 M CA -0.716 54.581 55.300 -0.006 0.000 1.038 143 M CB 1.386 33.970 32.600 -0.027 0.000 1.641 143 M HN 0.060 nan 8.290 nan 0.000 0.455 144 V N 2.558 122.464 119.914 -0.014 0.000 2.444 144 V HA 0.488 4.611 4.120 0.005 0.000 0.294 144 V C -0.595 175.408 176.094 -0.151 0.000 1.022 144 V CA -0.211 62.071 62.300 -0.031 0.000 0.850 144 V CB 1.904 33.776 31.823 0.082 0.000 0.992 144 V HN 0.939 nan 8.190 nan 0.000 0.426 145 T N 8.688 123.151 114.554 -0.152 0.000 2.771 145 T HA 0.575 4.928 4.350 0.005 0.000 0.291 145 T C -0.058 174.472 174.700 -0.283 0.000 0.954 145 T CA 0.001 61.985 62.100 -0.193 0.000 1.045 145 T CB 0.648 69.457 68.868 -0.098 0.000 0.917 145 T HN 0.518 nan 8.240 nan 0.000 0.484 146 L N 1.749 122.738 121.223 -0.389 0.000 2.293 146 L HA 0.982 5.325 4.340 0.005 0.000 0.264 146 L C 0.734 177.476 176.870 -0.214 0.000 1.029 146 L CA -1.063 53.530 54.840 -0.412 0.000 0.897 146 L CB 1.759 43.427 42.059 -0.652 0.000 1.497 146 L HN 0.837 nan 8.230 nan 0.000 0.495 147 G N -0.859 107.965 108.800 0.039 0.000 2.313 147 G HA2 0.433 4.396 3.960 0.005 0.000 0.296 147 G HA3 0.433 4.396 3.960 0.005 0.000 0.296 147 G C -1.891 173.281 174.900 0.454 0.000 1.356 147 G CA -0.188 45.151 45.100 0.399 0.000 0.833 147 G HN 0.941 nan 8.290 nan 0.000 0.552 148 c N -1.022 117.799 118.600 0.369 0.000 2.880 148 c HA 0.819 5.392 4.570 0.005 0.000 0.320 148 c C -0.682 173.487 174.090 0.132 0.000 1.176 148 c CA -1.129 55.301 56.329 0.168 0.000 1.390 148 c CB 0.672 43.174 42.510 -0.014 0.000 1.846 148 c HN 1.206 nan 8.230 nan 0.000 0.478 149 L N 3.326 124.630 121.223 0.135 0.000 2.292 149 L HA 0.721 5.064 4.340 0.005 0.000 0.284 149 L C -0.258 176.648 176.870 0.059 0.000 1.065 149 L CA -0.030 54.895 54.840 0.142 0.000 0.806 149 L CB 1.403 43.597 42.059 0.226 0.000 1.175 149 L HN 0.725 nan 8.230 nan 0.000 0.431 150 V N 6.059 126.013 119.914 0.066 0.000 2.266 150 V HA 0.404 4.527 4.120 0.005 0.000 0.271 150 V C -0.097 176.102 176.094 0.175 0.000 1.032 150 V CA -0.706 61.601 62.300 0.012 0.000 0.806 150 V CB 0.388 32.184 31.823 -0.046 0.000 1.052 150 V HN 0.844 nan 8.190 nan 0.000 0.449 151 K N 1.890 122.365 120.400 0.124 0.000 2.295 151 K HA 0.828 5.151 4.320 0.005 0.000 0.239 151 K C 0.564 177.263 176.600 0.166 0.000 0.991 151 K CA -0.230 56.173 56.287 0.192 0.000 0.845 151 K CB 2.080 34.690 32.500 0.184 0.000 1.197 151 K HN 0.815 nan 8.250 nan 0.000 0.441 152 G N 1.368 110.239 108.800 0.119 0.000 2.295 152 G HA2 -0.279 3.684 3.960 0.005 0.000 0.287 152 G HA3 -0.279 3.684 3.960 0.005 0.000 0.287 152 G C -0.647 174.309 174.900 0.093 0.000 1.055 152 G CA 0.972 46.111 45.100 0.065 0.000 0.922 152 G HN 0.760 nan 8.290 nan 0.000 0.503 153 Y N -2.312 118.014 120.300 0.044 0.000 2.621 153 Y HA 0.889 5.442 4.550 0.005 0.000 0.334 153 Y C -0.430 175.626 175.900 0.259 0.000 1.074 153 Y CA -2.927 55.163 58.100 -0.018 0.000 1.149 153 Y CB 1.566 39.838 38.460 -0.313 0.000 1.302 153 Y HN 0.473 nan 8.280 nan 0.000 0.501 154 F N 2.739 122.811 119.950 0.203 0.000 2.660 154 F HA 0.528 5.058 4.527 0.005 0.000 0.320 154 F C -3.082 172.979 175.800 0.435 0.000 1.099 154 F CA -1.600 56.577 58.000 0.294 0.000 1.061 154 F CB 2.154 41.196 39.000 0.070 0.000 1.300 154 F HN 0.477 nan 8.300 nan 0.000 0.479 155 P HA 0.301 nan 4.420 nan 0.000 0.338 155 P C -1.042 176.281 177.300 0.039 0.000 1.273 155 P CA -0.260 62.471 63.100 -0.616 0.000 0.778 155 P CB 1.374 32.609 31.700 -0.776 0.000 1.452 156 E N 0.237 120.330 120.200 -0.177 0.000 2.392 156 E HA 0.275 4.628 4.350 0.005 0.000 0.259 156 E C -1.726 174.826 176.600 -0.079 0.000 1.108 156 E CA -0.754 55.565 56.400 -0.134 0.000 0.916 156 E CB -0.212 29.282 29.700 -0.345 0.000 0.989 156 E HN 0.443 nan 8.360 nan 0.000 0.432 157 P HA 0.413 nan 4.420 nan 0.000 0.310 157 P C -1.226 176.058 177.300 -0.027 0.000 1.259 157 P CA -0.665 62.418 63.100 -0.029 0.000 0.928 157 P CB 1.553 33.213 31.700 -0.067 0.000 1.372 158 V N -3.080 116.770 119.914 -0.108 0.000 2.656 158 V HA 0.779 4.902 4.120 0.005 0.000 0.307 158 V C -0.130 175.880 176.094 -0.141 0.000 1.051 158 V CA -0.681 61.497 62.300 -0.203 0.000 0.893 158 V CB 0.978 32.483 31.823 -0.529 0.000 0.999 158 V HN 0.751 nan 8.190 nan 0.000 0.426 159 T N 1.004 115.485 114.554 -0.122 0.000 2.795 159 T HA 0.784 5.137 4.350 0.005 0.000 0.282 159 T C -0.505 174.120 174.700 -0.124 0.000 0.980 159 T CA -0.630 61.413 62.100 -0.096 0.000 1.012 159 T CB 1.353 70.176 68.868 -0.075 0.000 0.936 159 T HN 0.851 nan 8.240 nan 0.000 0.457 160 V N 4.085 123.931 119.914 -0.113 0.000 2.487 160 V HA 0.768 4.891 4.120 0.005 0.000 0.298 160 V C 0.362 176.366 176.094 -0.150 0.000 1.028 160 V CA -0.668 61.525 62.300 -0.178 0.000 0.860 160 V CB 1.688 33.413 31.823 -0.163 0.000 0.991 160 V HN 1.285 nan 8.190 nan 0.000 0.427 161 T N 0.355 114.770 114.554 -0.233 0.000 2.896 161 T HA 0.719 5.072 4.350 0.005 0.000 0.297 161 T C -1.435 173.120 174.700 -0.242 0.000 1.108 161 T CA -0.698 61.337 62.100 -0.108 0.000 1.004 161 T CB 1.764 70.608 68.868 -0.039 0.000 1.159 161 T HN 0.413 nan 8.240 nan 0.000 0.499 162 W N 0.921 122.208 121.300 -0.022 0.000 2.606 162 W HA 0.563 5.226 4.660 0.005 0.000 0.332 162 W C 0.290 176.804 176.519 -0.009 0.000 1.052 162 W CA -0.492 56.842 57.345 -0.017 0.000 1.223 162 W CB 0.726 30.170 29.460 -0.026 0.000 1.383 162 W HN 0.780 nan 8.180 nan 0.000 0.524 163 N N 1.985 120.820 118.700 0.225 0.000 2.699 163 N HA -0.250 4.493 4.740 0.005 0.000 0.256 163 N C 0.225 175.786 175.510 0.086 0.000 0.993 163 N CA 1.669 54.802 53.050 0.138 0.000 0.759 163 N CB -1.453 37.121 38.487 0.145 0.000 0.906 163 N HN 0.614 nan 8.380 nan 0.000 0.541 164 S N -2.892 112.838 115.700 0.049 0.000 3.445 164 S HA -0.209 4.264 4.470 0.005 0.000 0.319 164 S C 1.358 175.978 174.600 0.034 0.000 1.209 164 S CA 1.976 60.190 58.200 0.023 0.000 0.934 164 S CB -1.517 61.695 63.200 0.019 0.000 0.999 164 S HN 1.536 nan 8.310 nan 0.000 0.582 165 G N -0.262 108.576 108.800 0.063 0.000 2.195 165 G HA2 -0.331 3.632 3.960 0.005 0.000 0.246 165 G HA3 -0.331 3.632 3.960 0.005 0.000 0.246 165 G C 0.959 175.894 174.900 0.058 0.000 0.984 165 G CA 1.034 46.171 45.100 0.062 0.000 0.633 165 G HN 1.685 nan 8.290 nan 0.000 0.525 166 S N -0.976 114.760 115.700 0.060 0.000 2.447 166 S HA 0.278 4.751 4.470 0.005 0.000 0.233 166 S C 1.168 175.796 174.600 0.046 0.000 1.006 166 S CA 1.356 59.583 58.200 0.046 0.000 0.957 166 S CB 0.121 63.348 63.200 0.046 0.000 0.773 166 S HN 1.011 nan 8.310 nan 0.000 0.507 167 L N 1.615 122.882 121.223 0.073 0.000 2.494 167 L HA 0.713 5.056 4.340 0.005 0.000 0.251 167 L C 0.819 177.712 176.870 0.039 0.000 1.119 167 L CA -0.314 54.554 54.840 0.046 0.000 1.026 167 L CB 0.202 42.302 42.059 0.069 0.000 1.370 167 L HN 0.223 nan 8.230 nan 0.000 0.426 168 A N 2.790 125.617 122.820 0.013 0.000 2.095 168 A HA 0.600 4.923 4.320 0.005 0.000 0.212 168 A C 1.167 178.724 177.584 -0.044 0.000 1.162 168 A CA 0.583 52.623 52.037 0.005 0.000 0.753 168 A CB -0.058 18.947 19.000 0.007 0.000 0.840 168 A HN 0.600 nan 8.150 nan 0.000 0.468 169 A N -1.199 121.581 122.820 -0.067 0.000 2.327 169 A HA 0.506 4.829 4.320 0.005 0.000 0.283 169 A C 1.386 178.869 177.584 -0.168 0.000 1.127 169 A CA 0.256 52.232 52.037 -0.101 0.000 0.810 169 A CB -0.298 18.656 19.000 -0.078 0.000 1.066 169 A HN 1.848 nan 8.150 nan 0.000 0.492 170 G N 0.611 109.276 108.800 -0.223 0.000 2.153 170 G HA2 -0.147 3.816 3.960 0.005 0.000 0.252 170 G HA3 -0.147 3.816 3.960 0.005 0.000 0.252 170 G C 0.135 174.770 174.900 -0.441 0.000 0.994 170 G CA 0.269 45.173 45.100 -0.328 0.000 0.698 170 G HN 1.273 nan 8.290 nan 0.000 0.521 171 V N 0.227 119.921 119.914 -0.368 0.000 2.509 171 V HA 0.590 4.713 4.120 0.005 0.000 0.284 171 V C 0.264 176.210 176.094 -0.247 0.000 1.047 171 V CA -0.395 61.739 62.300 -0.278 0.000 0.952 171 V CB 1.521 33.306 31.823 -0.063 0.000 0.988 171 V HN 0.414 nan 8.190 nan 0.000 0.469 172 H N 1.581 120.592 119.070 -0.098 0.000 3.172 172 H HA 0.357 4.916 4.556 0.005 0.000 0.322 172 H C -0.735 174.456 175.328 -0.228 0.000 1.003 172 H CA -0.528 55.372 56.048 -0.247 0.000 1.466 172 H CB 1.489 31.023 29.762 -0.380 0.000 1.673 172 H HN 0.605 nan 8.280 nan 0.000 0.512 173 T N 4.855 119.366 114.554 -0.071 0.000 2.801 173 T HA 0.210 4.563 4.350 0.005 0.000 0.306 173 T C 0.007 174.648 174.700 -0.098 0.000 1.020 173 T CA -0.570 61.536 62.100 0.011 0.000 0.948 173 T CB -0.121 68.786 68.868 0.065 0.000 0.962 173 T HN 0.220 nan 8.240 nan 0.000 0.465 174 F N 3.340 123.336 119.950 0.076 0.000 2.444 174 F HA 0.334 4.864 4.527 0.005 0.000 0.331 174 F C -1.633 174.194 175.800 0.045 0.000 1.167 174 F CA -2.206 55.818 58.000 0.041 0.000 1.262 174 F CB -0.193 38.830 39.000 0.038 0.000 1.196 174 F HN 0.304 nan 8.300 nan 0.000 0.583 175 P HA 0.169 nan 4.420 nan 0.000 0.271 175 P C -0.953 176.437 177.300 0.151 0.000 1.216 175 P CA -0.234 62.944 63.100 0.130 0.000 0.771 175 P CB 0.600 32.359 31.700 0.099 0.000 0.864 176 A N 2.990 125.877 122.820 0.112 0.000 2.445 176 A HA 0.410 4.733 4.320 0.005 0.000 0.242 176 A C 0.183 177.876 177.584 0.181 0.000 1.075 176 A CA -0.160 51.965 52.037 0.147 0.000 0.777 176 A CB -0.155 18.889 19.000 0.073 0.000 1.013 176 A HN 0.478 nan 8.150 nan 0.000 0.493 177 V N 1.114 121.155 119.914 0.210 0.000 2.513 177 V HA 0.731 4.854 4.120 0.005 0.000 0.299 177 V C -0.411 175.810 176.094 0.210 0.000 1.035 177 V CA -0.971 61.440 62.300 0.184 0.000 0.889 177 V CB 1.150 33.033 31.823 0.101 0.000 0.988 177 V HN 0.882 nan 8.190 nan 0.000 0.440 178 L N 3.839 125.151 121.223 0.148 0.000 2.307 178 L HA 0.712 5.056 4.340 0.005 0.000 0.282 178 L C -0.244 176.578 176.870 -0.080 0.000 1.051 178 L CA 0.371 55.155 54.840 -0.094 0.000 0.804 178 L CB 1.296 43.232 42.059 -0.205 0.000 1.197 178 L HN 1.048 nan 8.230 nan 0.000 0.431 179 Q N 4.447 124.171 119.800 -0.127 0.000 2.364 179 Q HA 0.517 4.860 4.340 0.005 0.000 0.251 179 Q C -0.493 175.443 176.000 -0.107 0.000 0.927 179 Q CA -0.001 55.751 55.803 -0.085 0.000 0.924 179 Q CB 1.540 30.253 28.738 -0.042 0.000 1.419 179 Q HN 1.155 nan 8.270 nan 0.000 0.427 180 A N 2.876 125.632 122.820 -0.106 0.000 2.846 180 A HA -0.034 4.289 4.320 0.005 0.000 0.287 180 A C 0.857 178.338 177.584 -0.173 0.000 1.469 180 A CA 1.334 53.303 52.037 -0.114 0.000 0.757 180 A CB -2.301 16.650 19.000 -0.082 0.000 1.033 180 A HN 2.356 nan 8.150 nan 0.000 0.516 181 A N -3.063 119.618 122.820 -0.232 0.000 2.861 181 A HA -0.152 4.171 4.320 0.005 0.000 0.261 181 A C 0.243 177.594 177.584 -0.388 0.000 1.351 181 A CA 1.759 53.561 52.037 -0.392 0.000 0.904 181 A CB -2.086 16.652 19.000 -0.436 0.000 1.076 181 A HN 1.815 nan 8.150 nan 0.000 0.729 182 L N -1.505 119.566 121.223 -0.254 0.000 2.408 182 L HA 0.601 4.944 4.340 0.005 0.000 0.268 182 L C -0.186 176.519 176.870 -0.276 0.000 0.986 182 L CA -0.954 53.778 54.840 -0.180 0.000 0.820 182 L CB 1.856 43.853 42.059 -0.103 0.000 1.303 182 L HN 0.314 nan 8.230 nan 0.000 0.411 183 Y N 0.684 120.782 120.300 -0.336 0.000 2.320 183 Y HA 0.465 5.018 4.550 0.005 0.000 0.324 183 Y C 0.399 176.020 175.900 -0.465 0.000 1.190 183 Y CA -0.166 57.608 58.100 -0.544 0.000 1.215 183 Y CB 2.072 39.895 38.460 -1.063 0.000 1.221 183 Y HN 0.390 nan 8.280 nan 0.000 0.486 184 T N 4.597 119.200 114.554 0.082 0.000 2.971 184 T HA 0.590 4.943 4.350 0.005 0.000 0.304 184 T C -1.662 173.178 174.700 0.233 0.000 1.038 184 T CA -0.679 61.531 62.100 0.184 0.000 1.007 184 T CB 0.969 69.907 68.868 0.117 0.000 1.055 184 T HN 0.467 nan 8.240 nan 0.000 0.451 185 L N 0.586 121.973 121.223 0.273 0.000 2.540 185 L HA 1.004 5.347 4.340 0.005 0.000 0.256 185 L C -0.630 176.360 176.870 0.200 0.000 1.001 185 L CA -0.952 54.026 54.840 0.229 0.000 0.843 185 L CB 1.655 43.863 42.059 0.248 0.000 1.436 185 L HN 0.586 nan 8.230 nan 0.000 0.410 186 S N -0.207 115.628 115.700 0.226 0.000 2.568 186 S HA 0.881 5.354 4.470 0.005 0.000 0.293 186 S C -0.633 174.206 174.600 0.398 0.000 1.089 186 S CA -0.562 57.781 58.200 0.239 0.000 0.945 186 S CB 1.627 64.922 63.200 0.160 0.000 1.077 186 S HN 1.014 nan 8.310 nan 0.000 0.485 187 S N 1.222 117.145 115.700 0.372 0.000 2.502 187 S HA 0.727 5.200 4.470 0.005 0.000 0.304 187 S C -0.557 174.377 174.600 0.556 0.000 1.097 187 S CA -0.548 57.930 58.200 0.463 0.000 1.045 187 S CB 0.875 64.321 63.200 0.411 0.000 1.019 187 S HN 1.156 nan 8.310 nan 0.000 0.481 188 S N 3.442 119.400 115.700 0.430 0.000 2.473 188 S HA 0.731 5.204 4.470 0.005 0.000 0.307 188 S C -0.822 173.692 174.600 -0.144 0.000 1.094 188 S CA -0.691 57.631 58.200 0.203 0.000 1.070 188 S CB 1.435 64.812 63.200 0.295 0.000 1.019 188 S HN 0.732 nan 8.310 nan 0.000 0.480 189 V N 3.477 123.050 119.914 -0.569 0.000 2.487 189 V HA 0.637 4.760 4.120 0.005 0.000 0.298 189 V C -0.670 175.077 176.094 -0.578 0.000 1.028 189 V CA -0.120 61.663 62.300 -0.861 0.000 0.860 189 V CB 1.929 32.641 31.823 -1.852 0.000 0.991 189 V HN 1.099 nan 8.190 nan 0.000 0.427 190 T N 6.950 121.260 114.554 -0.408 0.000 2.756 190 T HA 0.613 4.966 4.350 0.005 0.000 0.290 190 T C -0.296 174.261 174.700 -0.239 0.000 0.985 190 T CA -0.211 61.721 62.100 -0.279 0.000 0.955 190 T CB 1.131 69.884 68.868 -0.192 0.000 0.930 190 T HN 0.952 nan 8.240 nan 0.000 0.451 191 V N 1.936 121.731 119.914 -0.199 0.000 3.126 191 V HA 0.816 4.939 4.120 0.005 0.000 0.314 191 V C -3.089 172.978 176.094 -0.045 0.000 1.138 191 V CA -3.485 58.744 62.300 -0.119 0.000 1.034 191 V CB 1.687 33.448 31.823 -0.103 0.000 1.075 191 V HN 0.419 nan 8.190 nan 0.000 0.442 192 P HA 0.189 nan 4.420 nan 0.000 0.271 192 P C 0.902 178.239 177.300 0.061 0.000 1.216 192 P CA 0.345 63.455 63.100 0.017 0.000 0.771 192 P CB 1.146 32.854 31.700 0.014 0.000 0.864 193 S N 2.532 118.271 115.700 0.064 0.000 2.440 193 S HA -0.163 4.310 4.470 0.005 0.000 0.240 193 S C 1.591 176.246 174.600 0.093 0.000 1.014 193 S CA 2.025 60.286 58.200 0.103 0.000 0.980 193 S CB -0.719 62.526 63.200 0.074 0.000 0.775 193 S HN 0.570 nan 8.310 nan 0.000 0.499 194 S N -0.863 114.873 115.700 0.060 0.000 2.548 194 S HA 0.211 4.684 4.470 0.005 0.000 0.215 194 S C 1.631 176.260 174.600 0.047 0.000 0.976 194 S CA 0.621 58.844 58.200 0.038 0.000 0.908 194 S CB 0.018 63.231 63.200 0.022 0.000 0.781 194 S HN 0.375 nan 8.310 nan 0.000 0.519 195 S N -0.215 115.535 115.700 0.083 0.000 2.486 195 S HA 0.272 4.746 4.470 0.005 0.000 0.220 195 S C -0.236 174.468 174.600 0.174 0.000 1.011 195 S CA -0.369 57.890 58.200 0.099 0.000 0.921 195 S CB 0.004 63.256 63.200 0.086 0.000 0.785 195 S HN 0.763 nan 8.310 nan 0.000 0.517 196 W N 0.970 122.264 121.300 -0.011 0.000 3.032 196 W HA 0.497 5.160 4.660 0.005 0.000 0.335 196 W C -2.775 173.744 176.519 -0.001 0.000 1.154 196 W CA -1.869 55.474 57.345 -0.003 0.000 1.204 196 W CB 1.393 30.846 29.460 -0.011 0.000 1.416 196 W HN -0.131 nan 8.180 nan 0.000 0.521 197 P HA -0.113 nan 4.420 nan 0.000 0.237 197 P C 1.593 178.600 177.300 -0.488 0.000 1.178 197 P CA 1.717 64.068 63.100 -1.247 0.000 0.766 197 P CB 0.137 31.106 31.700 -1.218 0.000 0.876 198 S N -1.260 114.281 115.700 -0.265 0.000 2.423 198 S HA -0.211 4.262 4.470 0.005 0.000 0.238 198 S C 0.848 175.405 174.600 -0.071 0.000 1.028 198 S CA 0.942 59.064 58.200 -0.131 0.000 1.000 198 S CB -0.695 62.462 63.200 -0.072 0.000 0.797 198 S HN 0.302 nan 8.310 nan 0.000 0.487 199 E N -0.053 120.129 120.200 -0.029 0.000 2.277 199 E HA 0.379 4.732 4.350 0.005 0.000 0.266 199 E C -1.276 175.389 176.600 0.109 0.000 0.901 199 E CA -0.636 55.788 56.400 0.041 0.000 0.782 199 E CB 1.782 31.523 29.700 0.069 0.000 1.228 199 E HN 0.049 nan 8.360 nan 0.000 0.424 200 T N 1.928 116.549 114.554 0.112 0.000 2.784 200 T HA 0.166 4.519 4.350 0.005 0.000 0.291 200 T C -0.595 174.243 174.700 0.229 0.000 0.942 200 T CA -0.063 62.135 62.100 0.163 0.000 1.161 200 T CB 0.141 69.076 68.868 0.112 0.000 0.885 200 T HN 0.150 nan 8.240 nan 0.000 0.534 201 V N 5.543 125.658 119.914 0.336 0.000 2.313 201 V HA 0.323 4.446 4.120 0.005 0.000 0.278 201 V C 0.403 176.696 176.094 0.331 0.000 1.017 201 V CA -0.669 61.823 62.300 0.320 0.000 0.823 201 V CB 1.427 33.408 31.823 0.263 0.000 1.010 201 V HN 0.889 nan 8.190 nan 0.000 0.443 202 T N 3.935 118.661 114.554 0.286 0.000 2.794 202 T HA 0.319 4.672 4.350 0.005 0.000 0.280 202 T C -0.176 174.572 174.700 0.080 0.000 0.987 202 T CA -0.300 61.906 62.100 0.176 0.000 0.993 202 T CB 1.191 70.111 68.868 0.087 0.000 0.939 202 T HN 0.849 nan 8.240 nan 0.000 0.449 203 c N 4.788 123.242 118.600 -0.243 0.000 2.255 203 c HA 0.620 5.193 4.570 0.005 0.000 0.326 203 c C -0.188 173.599 174.090 -0.504 0.000 1.258 203 c CA -1.076 54.712 56.329 -0.902 0.000 1.676 203 c CB -1.628 40.050 42.510 -1.387 0.000 2.314 203 c HN 0.912 nan 8.230 nan 0.000 0.509 204 N N 3.948 122.375 118.700 -0.454 0.000 2.437 204 N HA 0.577 5.320 4.740 0.005 0.000 0.259 204 N C -0.914 174.434 175.510 -0.270 0.000 0.983 204 N CA -0.585 52.304 53.050 -0.267 0.000 0.937 204 N CB 1.768 40.156 38.487 -0.165 0.000 1.122 204 N HN 0.569 nan 8.380 nan 0.000 0.499 205 V N 0.923 120.702 119.914 -0.224 0.000 2.547 205 V HA 0.867 4.990 4.120 0.005 0.000 0.299 205 V C -0.099 175.907 176.094 -0.148 0.000 1.040 205 V CA -0.783 61.394 62.300 -0.206 0.000 0.913 205 V CB 1.384 33.072 31.823 -0.224 0.000 0.992 205 V HN 0.815 nan 8.190 nan 0.000 0.449 206 A N 2.378 125.119 122.820 -0.132 0.000 2.422 206 A HA 0.708 5.031 4.320 0.005 0.000 0.302 206 A C -0.869 176.685 177.584 -0.050 0.000 1.041 206 A CA -0.448 51.540 52.037 -0.081 0.000 0.708 206 A CB 1.220 20.175 19.000 -0.075 0.000 1.257 206 A HN 0.977 nan 8.150 nan 0.000 0.414 207 H N 5.159 124.148 119.070 -0.136 0.000 2.488 207 H HA 0.240 4.799 4.556 0.005 0.000 0.237 207 H C -2.123 173.167 175.328 -0.063 0.000 1.395 207 H CA -1.651 54.321 56.048 -0.126 0.000 1.491 207 H CB 1.606 31.290 29.762 -0.131 0.000 1.567 207 H HN 0.492 nan 8.280 nan 0.000 0.508 208 P HA -0.206 nan 4.420 nan 0.000 0.217 208 P C 1.431 178.612 177.300 -0.199 0.000 1.151 208 P CA 1.575 64.583 63.100 -0.153 0.000 0.849 208 P CB 0.280 31.905 31.700 -0.126 0.000 0.787 209 A N 1.197 123.768 122.820 -0.416 0.000 1.873 209 A HA -0.197 4.126 4.320 0.005 0.000 0.218 209 A C 2.223 179.750 177.584 -0.095 0.000 1.193 209 A CA 2.872 54.721 52.037 -0.313 0.000 0.629 209 A CB -1.579 17.121 19.000 -0.500 0.000 0.826 209 A HN 0.436 nan 8.150 nan 0.000 0.447 210 S N -1.444 114.277 115.700 0.035 0.000 2.679 210 S HA 0.319 4.792 4.470 0.005 0.000 0.233 210 S C 0.478 175.143 174.600 0.109 0.000 0.951 210 S CA 0.652 58.969 58.200 0.196 0.000 0.973 210 S CB -0.479 62.949 63.200 0.380 0.000 0.778 210 S HN 0.767 nan 8.310 nan 0.000 0.477 211 S N 0.857 116.580 115.700 0.038 0.000 3.462 211 S HA -0.143 4.330 4.470 0.005 0.000 0.370 211 S C 0.192 174.810 174.600 0.030 0.000 1.028 211 S CA 1.137 59.348 58.200 0.019 0.000 1.119 211 S CB -2.151 61.059 63.200 0.016 0.000 0.906 211 S HN 0.806 nan 8.310 nan 0.000 0.471 212 T N 2.089 116.676 114.554 0.055 0.000 2.795 212 T HA 0.496 4.849 4.350 0.005 0.000 0.282 212 T C 0.021 174.722 174.700 0.003 0.000 0.980 212 T CA -0.454 61.668 62.100 0.036 0.000 1.012 212 T CB 1.310 70.211 68.868 0.056 0.000 0.936 212 T HN 0.175 nan 8.240 nan 0.000 0.457 213 K N 2.443 122.832 120.400 -0.019 0.000 2.579 213 K HA 0.630 4.953 4.320 0.005 0.000 0.250 213 K C -1.471 175.099 176.600 -0.049 0.000 0.952 213 K CA -0.601 55.663 56.287 -0.039 0.000 0.857 213 K CB 2.047 34.529 32.500 -0.031 0.000 1.123 213 K HN 0.295 nan 8.250 nan 0.000 0.433 214 V N 2.603 122.472 119.914 -0.075 0.000 2.709 214 V HA 0.310 4.433 4.120 0.005 0.000 0.308 214 V C -1.087 174.946 176.094 -0.102 0.000 1.062 214 V CA -0.880 61.371 62.300 -0.081 0.000 0.901 214 V CB 2.148 33.913 31.823 -0.097 0.000 1.003 214 V HN 0.692 nan 8.190 nan 0.000 0.425 215 D N 3.712 124.065 120.400 -0.079 0.000 2.440 215 D HA 0.370 5.013 4.640 0.005 0.000 0.239 215 D C -0.526 175.736 176.300 -0.062 0.000 1.084 215 D CA -0.576 53.375 54.000 -0.082 0.000 0.843 215 D CB 2.270 43.041 40.800 -0.049 0.000 1.097 215 D HN 0.290 nan 8.370 nan 0.000 0.531 216 K N 1.978 122.325 120.400 -0.088 0.000 2.265 216 K HA 0.200 4.523 4.320 0.005 0.000 0.267 216 K C -0.534 176.073 176.600 0.011 0.000 0.994 216 K CA -0.684 55.580 56.287 -0.039 0.000 0.860 216 K CB 1.000 33.465 32.500 -0.058 0.000 1.099 216 K HN 0.082 nan 8.250 nan 0.000 0.448 217 K N 5.983 126.421 120.400 0.063 0.000 2.276 217 K HA 0.223 4.546 4.320 0.005 0.000 0.285 217 K C -0.369 176.337 176.600 0.178 0.000 1.062 217 K CA -0.592 55.768 56.287 0.123 0.000 0.918 217 K CB 0.452 33.017 32.500 0.108 0.000 1.055 217 K HN 0.541 nan 8.250 nan 0.000 0.477 218 I N 6.387 127.109 120.570 0.254 0.000 2.396 218 I HA 0.061 4.234 4.170 0.005 0.000 0.289 218 I C 0.261 176.654 176.117 0.460 0.000 1.056 218 I CA -0.341 61.139 61.300 0.300 0.000 1.365 218 I CB 0.382 38.518 38.000 0.227 0.000 1.407 218 I HN 0.362 nan 8.210 nan 0.000 0.509 219 V N 6.304 126.448 119.914 0.383 0.000 2.769 219 V HA 0.696 4.819 4.120 0.005 0.000 0.312 219 V C -2.399 173.926 176.094 0.384 0.000 1.061 219 V CA -1.983 60.521 62.300 0.340 0.000 0.931 219 V CB 1.602 33.528 31.823 0.171 0.000 1.010 219 V HN 0.580 nan 8.190 nan 0.000 0.433 220 P HA 0.182 nan 4.420 nan 0.000 0.269 220 P C -0.701 176.692 177.300 0.155 0.000 1.217 220 P CA -0.124 63.097 63.100 0.201 0.000 0.783 220 P CB 0.592 32.209 31.700 -0.137 0.000 0.898 221 R N 0.816 121.410 120.500 0.157 0.000 2.265 221 R HA 0.513 4.856 4.340 0.005 0.000 0.314 221 R C 0.673 177.009 176.300 0.060 0.000 1.053 221 R CA -0.517 55.645 56.100 0.102 0.000 0.931 221 R CB 0.834 31.194 30.300 0.101 0.000 1.024 221 R HN 0.560 nan 8.270 nan 0.000 0.457 222 A N 0.000 122.846 122.820 0.043 0.000 2.254 222 A HA 0.000 4.323 4.320 0.005 0.000 0.244 222 A CA 0.000 52.051 52.037 0.024 0.000 0.836 222 A CB 0.000 19.012 19.000 0.019 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486