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 1hq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GAVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.433 174.700 -0.445 0.000 1.109 1 T CA 0.000 61.917 62.100 -0.305 0.000 1.349 1 T CB 0.000 68.636 68.868 -0.386 0.000 0.612 2 V N 2.256 121.916 119.914 -0.423 0.000 2.385 2 V HA 0.690 4.850 4.120 0.067 0.000 0.269 2 V C 0.621 176.326 176.094 -0.650 0.000 1.043 2 V CA -0.501 61.484 62.300 -0.525 0.000 0.906 2 V CB 0.786 32.319 31.823 -0.482 0.000 0.995 2 V HN 1.099 nan 8.190 nan 0.000 0.467 3 A N 5.197 127.629 122.820 -0.646 0.000 2.306 3 A HA 0.781 5.141 4.320 0.067 0.000 0.314 3 A C -1.118 176.193 177.584 -0.455 0.000 1.164 3 A CA -0.374 51.388 52.037 -0.458 0.000 0.822 3 A CB 0.435 19.276 19.000 -0.266 0.000 1.130 3 A HN 0.722 nan 8.150 nan 0.000 0.496 4 Y N 1.473 121.734 120.300 -0.064 0.000 2.328 4 Y HA 0.540 5.129 4.550 0.065 0.000 0.337 4 Y C -0.051 175.854 175.900 0.010 0.000 0.966 4 Y CA -0.289 57.790 58.100 -0.035 0.000 1.136 4 Y CB 1.488 39.915 38.460 -0.055 0.000 1.170 4 Y HN 0.465 nan 8.280 nan 0.000 0.470 5 I N 3.342 123.997 120.570 0.141 0.000 2.406 5 I HA 0.600 4.811 4.170 0.067 0.000 0.290 5 I C -0.211 175.965 176.117 0.098 0.000 0.999 5 I CA -0.980 60.383 61.300 0.105 0.000 1.124 5 I CB 1.607 39.651 38.000 0.073 0.000 1.289 5 I HN 0.664 nan 8.210 nan 0.000 0.441 6 A N 7.821 130.684 122.820 0.071 0.000 2.331 6 A HA 0.760 5.120 4.320 0.067 0.000 0.283 6 A C -0.428 177.188 177.584 0.053 0.000 1.142 6 A CA -0.275 51.795 52.037 0.055 0.000 0.812 6 A CB 0.275 19.273 19.000 -0.004 0.000 1.074 6 A HN 0.685 nan 8.150 nan 0.000 0.497 7 I N 2.101 122.705 120.570 0.057 0.000 2.406 7 I HA 0.573 4.783 4.170 0.067 0.000 0.290 7 I C 0.601 176.728 176.117 0.017 0.000 0.999 7 I CA -0.309 61.005 61.300 0.025 0.000 1.124 7 I CB 2.221 40.217 38.000 -0.006 0.000 1.289 7 I HN 0.705 nan 8.210 nan 0.000 0.441 8 G N 2.900 111.711 108.800 0.017 0.000 2.591 8 G HA2 0.619 4.620 3.960 0.067 0.000 0.306 8 G HA3 0.619 4.620 3.960 0.067 0.000 0.306 8 G C -1.511 173.434 174.900 0.076 0.000 1.334 8 G CA -0.497 44.638 45.100 0.058 0.000 0.981 8 G HN 0.478 nan 8.290 nan 0.000 0.491 9 S N 0.295 116.033 115.700 0.063 0.000 2.603 9 S HA 0.456 4.966 4.470 0.067 0.000 0.274 9 S C -0.324 174.135 174.600 -0.236 0.000 1.168 9 S CA -0.710 57.439 58.200 -0.085 0.000 0.963 9 S CB 1.121 64.208 63.200 -0.188 0.000 1.078 9 S HN 0.916 nan 8.310 nan 0.000 0.477 10 N N 4.796 123.265 118.700 -0.386 0.000 2.184 10 N HA 0.273 5.053 4.740 0.067 0.000 0.234 10 N C -0.711 174.650 175.510 -0.248 0.000 1.282 10 N CA -0.161 52.607 53.050 -0.469 0.000 0.877 10 N CB -0.040 37.834 38.487 -1.023 0.000 1.184 10 N HN 0.498 nan 8.380 nan 0.000 0.510 11 L N -0.109 121.017 121.223 -0.161 0.000 2.371 11 L HA 0.725 5.105 4.340 0.067 0.000 0.262 11 L C 0.037 176.868 176.870 -0.065 0.000 1.006 11 L CA -1.091 53.695 54.840 -0.091 0.000 0.818 11 L CB 2.058 44.073 42.059 -0.074 0.000 1.354 11 L HN 0.051 nan 8.230 nan 0.000 0.415 12 A N 1.886 124.683 122.820 -0.037 0.000 2.739 12 A HA -0.133 4.227 4.320 0.067 0.000 0.296 12 A C 0.524 178.091 177.584 -0.027 0.000 1.488 12 A CA 0.972 52.993 52.037 -0.026 0.000 0.746 12 A CB -1.710 17.273 19.000 -0.029 0.000 1.047 12 A HN 1.322 nan 8.150 nan 0.000 0.477 13 S N -2.284 113.410 115.700 -0.009 0.000 3.734 13 S HA -0.046 4.464 4.470 0.067 0.000 0.531 13 S C -0.760 173.801 174.600 -0.066 0.000 0.757 13 S CA 0.549 58.753 58.200 0.007 0.000 1.388 13 S CB -0.727 62.482 63.200 0.015 0.000 0.878 13 S HN 0.604 nan 8.310 nan 0.000 0.735 14 P HA -0.124 nan 4.420 nan 0.000 0.216 14 P C 1.715 178.740 177.300 -0.460 0.000 1.150 14 P CA 0.875 63.780 63.100 -0.324 0.000 0.843 14 P CB 0.128 31.535 31.700 -0.488 0.000 0.787 15 L N 0.189 121.163 121.223 -0.416 0.000 2.046 15 L HA -0.175 4.205 4.340 0.067 0.000 0.208 15 L C 1.997 178.727 176.870 -0.233 0.000 1.077 15 L CA 1.941 56.540 54.840 -0.403 0.000 0.747 15 L CB -1.253 40.745 42.059 -0.103 0.000 0.896 15 L HN -0.040 nan 8.230 nan 0.000 0.432 16 E N -1.155 118.970 120.200 -0.124 0.000 2.077 16 E HA -0.232 4.159 4.350 0.067 0.000 0.193 16 E C 2.136 178.671 176.600 -0.107 0.000 0.989 16 E CA 1.147 57.499 56.400 -0.080 0.000 0.800 16 E CB -0.128 29.550 29.700 -0.037 0.000 0.746 16 E HN 0.546 nan 8.360 nan 0.000 0.452 17 Q N 0.325 120.041 119.800 -0.139 0.000 2.061 17 Q HA -0.139 4.241 4.340 0.067 0.000 0.204 17 Q C 2.484 178.386 176.000 -0.163 0.000 0.984 17 Q CA 1.138 56.861 55.803 -0.132 0.000 0.846 17 Q CB -0.482 28.173 28.738 -0.138 0.000 0.902 17 Q HN 0.234 nan 8.270 nan 0.000 0.421 18 V N 2.237 121.986 119.914 -0.275 0.000 2.427 18 V HA -0.224 3.936 4.120 0.067 0.000 0.248 18 V C 1.911 177.872 176.094 -0.223 0.000 1.051 18 V CA 1.652 63.753 62.300 -0.332 0.000 1.048 18 V CB -0.617 30.820 31.823 -0.643 0.000 0.666 18 V HN 0.321 nan 8.190 nan 0.000 0.456 19 N N 0.828 119.424 118.700 -0.173 0.000 2.120 19 N HA -0.117 4.663 4.740 0.067 0.000 0.188 19 N C 1.905 177.402 175.510 -0.022 0.000 1.024 19 N CA 1.686 54.714 53.050 -0.037 0.000 0.852 19 N CB -0.538 37.950 38.487 0.002 0.000 1.003 19 N HN 0.493 nan 8.380 nan 0.000 0.424 20 A N 1.016 123.812 122.820 -0.041 0.000 1.902 20 A HA 0.039 4.399 4.320 0.067 0.000 0.217 20 A C 2.378 179.952 177.584 -0.016 0.000 1.181 20 A CA 1.895 53.918 52.037 -0.023 0.000 0.623 20 A CB -0.848 18.136 19.000 -0.027 0.000 0.818 20 A HN 0.311 nan 8.150 nan 0.000 0.443 21 A N -0.242 122.557 122.820 -0.034 0.000 1.902 21 A HA -0.070 4.291 4.320 0.067 0.000 0.217 21 A C 2.179 179.765 177.584 0.003 0.000 1.181 21 A CA 1.557 53.583 52.037 -0.018 0.000 0.623 21 A CB -0.615 18.362 19.000 -0.038 0.000 0.818 21 A HN 0.476 nan 8.150 nan 0.000 0.443 22 L N -0.653 120.574 121.223 0.006 0.000 2.046 22 L HA -0.198 4.182 4.340 0.067 0.000 0.208 22 L C 2.641 179.530 176.870 0.032 0.000 1.077 22 L CA 1.905 56.765 54.840 0.034 0.000 0.747 22 L CB -0.412 41.687 42.059 0.067 0.000 0.896 22 L HN 0.504 nan 8.230 nan 0.000 0.432 23 K N 0.546 120.961 120.400 0.026 0.000 2.009 23 K HA -0.219 4.142 4.320 0.067 0.000 0.210 23 K C 2.124 178.738 176.600 0.024 0.000 1.049 23 K CA 1.585 57.887 56.287 0.024 0.000 0.929 23 K CB -0.139 32.373 32.500 0.019 0.000 0.714 23 K HN 0.253 nan 8.250 nan 0.000 0.440 24 A N 1.291 124.125 122.820 0.023 0.000 1.933 24 A HA -0.097 4.263 4.320 0.067 0.000 0.218 24 A C 2.150 179.755 177.584 0.035 0.000 1.175 24 A CA 1.217 53.272 52.037 0.030 0.000 0.628 24 A CB -0.566 18.452 19.000 0.029 0.000 0.814 24 A HN 0.351 nan 8.150 nan 0.000 0.444 25 L N -0.677 120.565 121.223 0.031 0.000 2.083 25 L HA -0.143 4.238 4.340 0.067 0.000 0.209 25 L C 2.728 179.609 176.870 0.018 0.000 1.083 25 L CA 1.080 55.937 54.840 0.028 0.000 0.752 25 L CB -0.612 41.463 42.059 0.026 0.000 0.899 25 L HN 0.495 nan 8.230 nan 0.000 0.433 26 G N -1.039 107.775 108.800 0.024 0.000 2.471 26 G HA2 -0.195 3.805 3.960 0.067 0.000 0.219 26 G HA3 -0.195 3.805 3.960 0.067 0.000 0.219 26 G C 0.993 175.906 174.900 0.022 0.000 1.125 26 G CA 0.538 45.654 45.100 0.026 0.000 0.775 26 G HN 0.313 nan 8.290 nan 0.000 0.548 27 D N 0.146 120.558 120.400 0.021 0.000 2.339 27 D HA 0.108 4.789 4.640 0.067 0.000 0.217 27 D C 1.095 177.400 176.300 0.008 0.000 1.050 27 D CA -0.191 53.821 54.000 0.020 0.000 0.856 27 D CB 0.432 41.249 40.800 0.028 0.000 0.922 27 D HN 0.284 nan 8.370 nan 0.000 0.518 28 I N 3.220 123.783 120.570 -0.012 0.000 2.648 28 I HA 0.017 4.227 4.170 0.067 0.000 0.284 28 I C -1.866 174.174 176.117 -0.129 0.000 1.153 28 I CA -1.437 59.806 61.300 -0.095 0.000 1.426 28 I CB 0.418 38.346 38.000 -0.119 0.000 1.381 28 I HN -0.260 nan 8.210 nan 0.000 0.571 29 P HA 0.006 nan 4.420 nan 0.000 0.269 29 P C -0.258 176.977 177.300 -0.109 0.000 1.215 29 P CA 0.136 63.170 63.100 -0.111 0.000 0.780 29 P CB 0.436 32.080 31.700 -0.093 0.000 0.898 30 E N -1.616 118.557 120.200 -0.046 0.000 2.586 30 E HA -0.137 4.254 4.350 0.067 0.000 0.259 30 E C -0.598 175.978 176.600 -0.040 0.000 1.107 30 E CA 1.015 57.399 56.400 -0.026 0.000 0.754 30 E CB -2.176 27.507 29.700 -0.030 0.000 1.335 30 E HN 0.498 nan 8.360 nan 0.000 0.411 31 S N -0.356 115.325 115.700 -0.032 0.000 2.596 31 S HA 0.705 5.215 4.470 0.067 0.000 0.270 31 S C -0.655 173.952 174.600 0.010 0.000 1.155 31 S CA -0.762 57.389 58.200 -0.080 0.000 0.827 31 S CB 2.430 65.570 63.200 -0.100 0.000 1.130 31 S HN 0.385 nan 8.310 nan 0.000 0.467 32 H N -0.711 118.321 119.070 -0.063 0.000 3.064 32 H HA 0.527 5.117 4.556 0.057 0.000 0.352 32 H C -1.550 173.742 175.328 -0.060 0.000 1.260 32 H CA -0.891 55.126 56.048 -0.052 0.000 1.160 32 H CB 0.435 30.170 29.762 -0.045 0.000 1.879 32 H HN 0.503 nan 8.280 nan 0.000 0.544 33 I N 2.607 123.236 120.570 0.098 0.000 2.556 33 I HA -0.083 4.127 4.170 0.067 0.000 0.284 33 I C 1.206 177.377 176.117 0.089 0.000 1.114 33 I CA -0.064 61.258 61.300 0.038 0.000 1.418 33 I CB 0.860 38.883 38.000 0.039 0.000 1.394 33 I HN 0.483 nan 8.210 nan 0.000 0.552 34 L N 4.524 125.755 121.223 0.014 0.000 2.269 34 L HA 0.195 4.575 4.340 0.067 0.000 0.200 34 L C 0.298 177.181 176.870 0.021 0.000 1.069 34 L CA 0.831 55.687 54.840 0.028 0.000 0.804 34 L CB -0.018 42.017 42.059 -0.042 0.000 0.987 34 L HN 0.605 nan 8.230 nan 0.000 0.468 35 T N -0.437 114.126 114.554 0.014 0.000 2.982 35 T HA 0.533 4.923 4.350 0.067 0.000 0.321 35 T C -0.906 173.825 174.700 0.051 0.000 1.229 35 T CA -0.412 61.707 62.100 0.033 0.000 1.044 35 T CB 2.912 71.808 68.868 0.045 0.000 1.184 35 T HN -0.296 nan 8.240 nan 0.000 0.477 36 V N 2.328 122.274 119.914 0.054 0.000 2.680 36 V HA 0.707 4.867 4.120 0.067 0.000 0.309 36 V C 0.627 176.769 176.094 0.080 0.000 1.052 36 V CA -0.893 61.456 62.300 0.082 0.000 0.908 36 V CB 2.099 33.970 31.823 0.079 0.000 1.001 36 V HN 1.132 nan 8.190 nan 0.000 0.431 37 S N 3.120 118.904 115.700 0.139 0.000 2.641 37 S HA 0.424 4.934 4.470 0.067 0.000 0.261 37 S C 0.397 175.026 174.600 0.048 0.000 1.257 37 S CA -0.443 57.852 58.200 0.158 0.000 0.983 37 S CB 0.904 64.279 63.200 0.292 0.000 0.990 37 S HN 0.666 nan 8.310 nan 0.000 0.572 38 S N 0.205 115.907 115.700 0.004 0.000 2.617 38 S HA 0.490 5.000 4.470 0.067 0.000 0.259 38 S C -0.688 173.822 174.600 -0.151 0.000 1.301 38 S CA -0.286 57.742 58.200 -0.287 0.000 0.984 38 S CB -0.265 62.685 63.200 -0.417 0.000 0.954 38 S HN 0.506 nan 8.310 nan 0.000 0.572 39 F N 0.920 120.666 119.950 -0.341 0.000 2.436 39 F HA 0.523 5.049 4.527 -0.002 0.000 0.340 39 F C -0.358 175.273 175.800 -0.282 0.000 1.113 39 F CA -1.472 56.406 58.000 -0.204 0.000 1.022 39 F CB 0.241 39.173 39.000 -0.113 0.000 1.128 39 F HN 0.379 nan 8.300 nan 0.000 0.466 40 Y N 1.031 121.552 120.300 0.369 0.000 2.485 40 Y HA 0.529 5.121 4.550 0.070 0.000 0.345 40 Y C 0.122 176.262 175.900 0.400 0.000 0.998 40 Y CA -1.135 57.159 58.100 0.323 0.000 1.059 40 Y CB 1.972 40.575 38.460 0.238 0.000 1.234 40 Y HN 0.444 nan 8.280 nan 0.000 0.461 41 R N 1.971 122.793 120.500 0.536 0.000 2.229 41 R HA 0.528 4.909 4.340 0.067 0.000 0.332 41 R C -1.134 175.345 176.300 0.297 0.000 0.989 41 R CA -0.312 56.081 56.100 0.488 0.000 0.842 41 R CB 0.603 31.026 30.300 0.205 0.000 1.119 41 R HN 0.865 nan 8.270 nan 0.000 0.456 42 T N 2.291 117.008 114.554 0.271 0.000 2.861 42 T HA 0.524 4.914 4.350 0.067 0.000 0.287 42 T C -2.617 172.156 174.700 0.121 0.000 1.003 42 T CA -2.175 60.023 62.100 0.163 0.000 0.977 42 T CB 2.009 70.946 68.868 0.115 0.000 0.996 42 T HN 0.392 nan 8.240 nan 0.000 0.448 43 P HA 0.281 nan 4.420 nan 0.000 0.272 43 P C -2.596 174.731 177.300 0.046 0.000 1.223 43 P CA -1.305 61.838 63.100 0.071 0.000 0.784 43 P CB -0.545 31.188 31.700 0.055 0.000 0.923 44 P HA 0.122 nan 4.420 nan 0.000 0.271 44 P C -0.383 176.908 177.300 -0.014 0.000 1.216 44 P CA -0.182 62.964 63.100 0.077 0.000 0.776 44 P CB 0.283 32.098 31.700 0.192 0.000 0.881 45 L N 3.045 124.175 121.223 -0.155 0.000 2.290 45 L HA 0.585 4.965 4.340 0.067 0.000 0.284 45 L C 0.813 177.713 176.870 0.051 0.000 1.078 45 L CA 1.303 56.089 54.840 -0.090 0.000 0.815 45 L CB -0.081 41.828 42.059 -0.249 0.000 1.162 45 L HN 0.865 nan 8.230 nan 0.000 0.435 46 G N 4.551 113.490 108.800 0.233 0.000 2.516 46 G HA2 -0.160 3.841 3.960 0.067 0.000 0.220 46 G HA3 -0.160 3.841 3.960 0.067 0.000 0.220 46 G C -2.711 172.327 174.900 0.230 0.000 1.165 46 G CA -0.444 44.893 45.100 0.395 0.000 1.013 46 G HN 0.621 nan 8.290 nan 0.000 0.590 47 P HA 0.285 nan 4.420 nan 0.000 0.265 47 P C 0.168 177.541 177.300 0.121 0.000 1.193 47 P CA 0.260 63.446 63.100 0.143 0.000 0.765 47 P CB 0.601 32.382 31.700 0.135 0.000 0.823 48 Q N 1.156 121.009 119.800 0.090 0.000 2.319 48 Q HA 0.003 4.383 4.340 0.067 0.000 0.202 48 Q C 0.104 176.136 176.000 0.054 0.000 0.896 48 Q CA 0.584 56.430 55.803 0.072 0.000 0.942 48 Q CB 0.023 28.797 28.738 0.060 0.000 1.083 48 Q HN 0.585 nan 8.270 nan 0.000 0.510 49 D N 0.834 121.265 120.400 0.053 0.000 3.134 49 D HA 0.029 4.710 4.640 0.067 0.000 0.248 49 D C 0.035 176.354 176.300 0.032 0.000 1.273 49 D CA -0.117 53.905 54.000 0.037 0.000 0.904 49 D CB -0.165 40.656 40.800 0.034 0.000 1.089 49 D HN 0.198 nan 8.370 nan 0.000 0.478 50 Q N -1.464 118.353 119.800 0.029 0.000 2.482 50 Q HA 0.599 4.979 4.340 0.067 0.000 0.286 50 Q C -3.280 172.705 176.000 -0.024 0.000 1.007 50 Q CA -1.888 53.916 55.803 0.001 0.000 0.801 50 Q CB 1.276 30.024 28.738 0.016 0.000 1.455 50 Q HN -0.199 nan 8.270 nan 0.000 0.398 51 P HA 0.151 nan 4.420 nan 0.000 0.274 51 P C -0.950 176.295 177.300 -0.092 0.000 1.246 51 P CA -0.226 62.830 63.100 -0.073 0.000 0.795 51 P CB 0.375 32.029 31.700 -0.077 0.000 1.006 52 D N -0.029 120.368 120.400 -0.005 0.000 2.423 52 D HA 0.054 4.734 4.640 0.067 0.000 0.238 52 D C -0.234 176.110 176.300 0.072 0.000 1.142 52 D CA 0.620 54.667 54.000 0.077 0.000 0.884 52 D CB -0.019 40.843 40.800 0.103 0.000 1.199 52 D HN 0.248 nan 8.370 nan 0.000 0.438 53 Y N 0.339 120.679 120.300 0.067 0.000 2.320 53 Y HA 0.280 4.868 4.550 0.063 0.000 0.324 53 Y C 0.576 176.557 175.900 0.135 0.000 1.190 53 Y CA -0.631 57.479 58.100 0.017 0.000 1.215 53 Y CB 0.986 39.349 38.460 -0.162 0.000 1.221 53 Y HN 0.193 nan 8.280 nan 0.000 0.486 54 L N 3.760 124.988 121.223 0.009 0.000 2.276 54 L HA 0.379 4.760 4.340 0.067 0.000 0.286 54 L C -1.109 175.741 176.870 -0.034 0.000 1.061 54 L CA -0.100 54.614 54.840 -0.210 0.000 0.807 54 L CB 0.233 41.677 42.059 -1.024 0.000 1.177 54 L HN 0.775 nan 8.230 nan 0.000 0.429 55 N N 3.463 122.234 118.700 0.118 0.000 2.314 55 N HA 0.862 5.642 4.740 0.067 0.000 0.304 55 N C -1.193 174.475 175.510 0.263 0.000 1.073 55 N CA -0.390 52.756 53.050 0.160 0.000 0.822 55 N CB 2.105 40.722 38.487 0.218 0.000 1.280 55 N HN 0.707 nan 8.380 nan 0.000 0.489 56 A N 0.578 123.526 122.820 0.212 0.000 2.588 56 A HA 0.917 5.277 4.320 0.067 0.000 0.290 56 A C -1.735 175.977 177.584 0.214 0.000 1.136 56 A CA -0.607 51.606 52.037 0.293 0.000 0.681 56 A CB 1.083 20.246 19.000 0.271 0.000 1.282 56 A HN 0.670 nan 8.150 nan 0.000 0.421 57 A N -0.801 122.154 122.820 0.226 0.000 2.498 57 A HA 0.834 5.194 4.320 0.067 0.000 0.298 57 A C -1.322 176.364 177.584 0.169 0.000 1.075 57 A CA -0.328 51.815 52.037 0.177 0.000 0.714 57 A CB 1.559 20.665 19.000 0.176 0.000 1.299 57 A HN 2.203 nan 8.150 nan 0.000 0.407 58 V N 0.528 120.527 119.914 0.142 0.000 2.789 58 V HA 0.817 4.977 4.120 0.067 0.000 0.311 58 V C -0.308 175.826 176.094 0.066 0.000 1.073 58 V CA -0.015 62.346 62.300 0.101 0.000 0.921 58 V CB 1.873 33.735 31.823 0.065 0.000 1.009 58 V HN 1.863 nan 8.190 nan 0.000 0.426 59 A N 6.095 128.910 122.820 -0.008 0.000 2.271 59 A HA 0.807 5.167 4.320 0.067 0.000 0.317 59 A C -1.093 176.347 177.584 -0.240 0.000 1.245 59 A CA -0.412 51.474 52.037 -0.251 0.000 0.857 59 A CB 0.935 19.811 19.000 -0.207 0.000 1.175 59 A HN 1.104 nan 8.150 nan 0.000 0.512 60 L N 2.106 123.139 121.223 -0.317 0.000 2.319 60 L HA 0.567 4.947 4.340 0.067 0.000 0.281 60 L C -0.120 176.523 176.870 -0.378 0.000 1.005 60 L CA -0.367 54.313 54.840 -0.266 0.000 0.828 60 L CB 1.616 43.570 42.059 -0.175 0.000 1.227 60 L HN 0.740 nan 8.230 nan 0.000 0.415 61 E N 2.959 122.884 120.200 -0.458 0.000 2.316 61 E HA 0.462 4.852 4.350 0.067 0.000 0.275 61 E C -0.903 175.437 176.600 -0.432 0.000 1.029 61 E CA 0.250 56.337 56.400 -0.522 0.000 0.871 61 E CB 0.887 30.120 29.700 -0.779 0.000 1.022 61 E HN 0.601 nan 8.360 nan 0.000 0.418 62 T N 2.090 116.457 114.554 -0.311 0.000 2.923 62 T HA 0.340 4.731 4.350 0.067 0.000 0.311 62 T C 0.100 174.744 174.700 -0.093 0.000 1.183 62 T CA -0.045 61.949 62.100 -0.176 0.000 1.020 62 T CB 0.813 69.615 68.868 -0.110 0.000 1.165 62 T HN 0.402 nan 8.240 nan 0.000 0.482 63 S N 3.533 119.215 115.700 -0.030 0.000 2.557 63 S HA 0.367 4.877 4.470 0.067 0.000 0.223 63 S C 0.624 175.262 174.600 0.063 0.000 0.969 63 S CA -0.478 57.733 58.200 0.020 0.000 0.927 63 S CB -0.489 62.716 63.200 0.009 0.000 0.806 63 S HN 0.611 nan 8.310 nan 0.000 0.489 64 L N 2.201 123.470 121.223 0.077 0.000 2.452 64 L HA 0.485 4.865 4.340 0.067 0.000 0.267 64 L C 0.993 177.956 176.870 0.155 0.000 1.188 64 L CA -0.482 54.413 54.840 0.091 0.000 0.821 64 L CB 0.246 42.344 42.059 0.066 0.000 1.102 64 L HN 0.298 nan 8.230 nan 0.000 0.470 65 A N 3.554 126.409 122.820 0.058 0.000 2.445 65 A HA 0.243 4.603 4.320 0.067 0.000 0.242 65 A C -1.613 175.874 177.584 -0.162 0.000 1.075 65 A CA -0.982 51.026 52.037 -0.049 0.000 0.777 65 A CB -0.077 18.897 19.000 -0.044 0.000 1.013 65 A HN 0.606 nan 8.150 nan 0.000 0.493 66 P HA -0.152 nan 4.420 nan 0.000 0.215 66 P C 0.808 177.989 177.300 -0.197 0.000 1.153 66 P CA 1.570 64.295 63.100 -0.625 0.000 0.853 66 P CB 0.175 31.359 31.700 -0.861 0.000 0.788 67 E N -0.761 119.356 120.200 -0.138 0.000 2.204 67 E HA -0.179 4.212 4.350 0.067 0.000 0.194 67 E C 1.935 178.539 176.600 0.006 0.000 0.989 67 E CA 0.896 57.265 56.400 -0.051 0.000 0.824 67 E CB -0.606 29.066 29.700 -0.046 0.000 0.756 67 E HN 0.289 nan 8.360 nan 0.000 0.477 68 E N 0.136 120.351 120.200 0.025 0.000 2.158 68 E HA -0.081 4.309 4.350 0.067 0.000 0.191 68 E C 1.710 178.439 176.600 0.214 0.000 0.982 68 E CA 0.284 56.752 56.400 0.113 0.000 0.823 68 E CB -0.116 29.649 29.700 0.108 0.000 0.766 68 E HN 0.207 nan 8.360 nan 0.000 0.468 69 L N 0.201 121.511 121.223 0.145 0.000 2.017 69 L HA -0.087 4.293 4.340 0.067 0.000 0.208 69 L C 2.137 179.107 176.870 0.167 0.000 1.073 69 L CA 1.593 56.538 54.840 0.174 0.000 0.745 69 L CB -0.846 41.332 42.059 0.199 0.000 0.894 69 L HN 0.347 nan 8.230 nan 0.000 0.432 70 L N 0.159 121.445 121.223 0.105 0.000 2.079 70 L HA -0.238 4.142 4.340 0.067 0.000 0.210 70 L C 2.246 179.155 176.870 0.066 0.000 1.081 70 L CA 1.732 56.621 54.840 0.082 0.000 0.752 70 L CB -1.045 41.042 42.059 0.047 0.000 0.896 70 L HN 0.398 nan 8.230 nan 0.000 0.433 71 N N -0.816 117.913 118.700 0.049 0.000 2.104 71 N HA -0.221 4.559 4.740 0.067 0.000 0.190 71 N C 1.820 177.279 175.510 -0.085 0.000 1.024 71 N CA 1.829 54.860 53.050 -0.031 0.000 0.853 71 N CB -0.457 37.986 38.487 -0.074 0.000 1.008 71 N HN 0.568 nan 8.380 nan 0.000 0.424 72 H N -0.443 118.642 119.070 0.026 0.000 2.395 72 H HA -0.006 4.590 4.556 0.067 0.000 0.299 72 H C 2.187 177.532 175.328 0.030 0.000 1.070 72 H CA 1.870 57.934 56.048 0.027 0.000 1.356 72 H CB -0.275 29.505 29.762 0.030 0.000 1.401 72 H HN 0.377 nan 8.280 nan 0.000 0.524 73 T N -1.203 113.437 114.554 0.144 0.000 2.746 73 T HA -0.192 4.198 4.350 0.067 0.000 0.267 73 T C 1.860 176.597 174.700 0.062 0.000 1.039 73 T CA 1.295 63.453 62.100 0.097 0.000 1.142 73 T CB -0.178 68.748 68.868 0.097 0.000 0.866 73 T HN 0.376 nan 8.240 nan 0.000 0.444 74 Q N 0.465 120.293 119.800 0.046 0.000 2.167 74 Q HA -0.013 4.367 4.340 0.067 0.000 0.202 74 Q C 2.559 178.565 176.000 0.011 0.000 0.970 74 Q CA 1.185 57.005 55.803 0.028 0.000 0.855 74 Q CB -0.197 28.552 28.738 0.018 0.000 0.911 74 Q HN 0.573 nan 8.270 nan 0.000 0.438 75 R N 0.806 121.301 120.500 -0.008 0.000 2.092 75 R HA -0.100 4.280 4.340 0.067 0.000 0.231 75 R C 2.014 178.318 176.300 0.006 0.000 1.119 75 R CA 1.033 57.121 56.100 -0.020 0.000 0.970 75 R CB -0.083 30.179 30.300 -0.063 0.000 0.864 75 R HN 0.215 nan 8.270 nan 0.000 0.440 76 I N 0.739 121.325 120.570 0.027 0.000 2.315 76 I HA -0.222 3.988 4.170 0.067 0.000 0.248 76 I C 1.987 178.116 176.117 0.019 0.000 1.117 76 I CA 1.354 62.671 61.300 0.029 0.000 1.404 76 I CB -0.274 37.751 38.000 0.041 0.000 1.071 76 I HN 0.295 nan 8.210 nan 0.000 0.419 77 E N 0.888 121.101 120.200 0.023 0.000 2.085 77 E HA -0.270 4.120 4.350 0.067 0.000 0.194 77 E C 2.267 178.875 176.600 0.013 0.000 0.994 77 E CA 1.309 57.722 56.400 0.021 0.000 0.801 77 E CB -0.187 29.532 29.700 0.032 0.000 0.743 77 E HN 0.456 nan 8.360 nan 0.000 0.453 78 L N 1.029 122.259 121.223 0.011 0.000 2.017 78 L HA -0.273 4.107 4.340 0.067 0.000 0.208 78 L C 2.366 179.238 176.870 0.003 0.000 1.073 78 L CA 1.509 56.352 54.840 0.006 0.000 0.745 78 L CB -0.098 41.962 42.059 0.001 0.000 0.894 78 L HN 0.122 nan 8.230 nan 0.000 0.432 79 Q N -0.580 119.223 119.800 0.004 0.000 2.197 79 Q HA -0.258 4.123 4.340 0.067 0.000 0.207 79 Q C 1.528 177.528 176.000 0.000 0.000 0.984 79 Q CA 1.734 57.539 55.803 0.003 0.000 0.869 79 Q CB -0.042 28.700 28.738 0.007 0.000 0.906 79 Q HN 0.652 nan 8.270 nan 0.000 0.426 80 Q N -1.163 118.636 119.800 -0.001 0.000 2.222 80 Q HA 0.167 4.547 4.340 0.067 0.000 0.206 80 Q C 0.344 176.340 176.000 -0.007 0.000 0.877 80 Q CA 0.313 56.111 55.803 -0.007 0.000 0.958 80 Q CB 1.051 29.781 28.738 -0.013 0.000 1.075 80 Q HN 0.498 nan 8.270 nan 0.000 0.483 81 G N 1.041 109.840 108.800 -0.002 0.000 2.143 81 G HA2 -0.317 3.684 3.960 0.067 0.000 0.248 81 G HA3 -0.317 3.684 3.960 0.067 0.000 0.248 81 G C 0.259 175.161 174.900 0.002 0.000 0.991 81 G CA 0.058 45.157 45.100 -0.001 0.000 0.689 81 G HN 0.527 nan 8.290 nan 0.000 0.522 82 A N -0.473 122.352 122.820 0.007 0.000 2.520 82 A HA 0.597 4.957 4.320 0.067 0.000 0.245 82 A C 0.429 178.025 177.584 0.019 0.000 1.072 82 A CA 0.622 52.668 52.037 0.016 0.000 0.761 82 A CB 0.843 19.858 19.000 0.025 0.000 1.004 82 A HN 1.214 nan 8.150 nan 0.000 0.499 83 V N 4.729 124.656 119.914 0.022 0.000 2.487 83 V HA 0.329 4.489 4.120 0.067 0.000 0.298 83 V C 0.191 176.306 176.094 0.035 0.000 1.028 83 V CA -0.673 61.641 62.300 0.024 0.000 0.860 83 V CB 1.710 33.543 31.823 0.017 0.000 0.991 83 V HN 0.933 nan 8.190 nan 0.000 0.427 84 R N 3.951 124.473 120.500 0.037 0.000 2.220 84 R HA 0.356 4.736 4.340 0.067 0.000 0.340 84 R C -0.151 176.173 176.300 0.041 0.000 1.076 84 R CA -0.472 55.657 56.100 0.048 0.000 0.920 84 R CB 0.837 31.164 30.300 0.045 0.000 1.062 84 R HN 0.594 nan 8.270 nan 0.000 0.469 85 K N 1.016 121.445 120.400 0.050 0.000 2.180 85 K HA 0.096 4.456 4.320 0.067 0.000 0.251 85 K C 1.237 177.860 176.600 0.038 0.000 1.014 85 K CA -0.058 56.254 56.287 0.042 0.000 0.913 85 K CB 0.725 33.255 32.500 0.050 0.000 1.008 85 K HN 0.565 nan 8.250 nan 0.000 0.490 86 A N 1.817 124.653 122.820 0.027 0.000 1.902 86 A HA -0.168 4.193 4.320 0.067 0.000 0.217 86 A C 0.666 178.261 177.584 0.018 0.000 1.181 86 A CA 1.357 53.404 52.037 0.017 0.000 0.623 86 A CB -0.705 18.301 19.000 0.011 0.000 0.818 86 A HN 0.835 nan 8.150 nan 0.000 0.443 87 E N 0.301 120.518 120.200 0.029 0.000 2.373 87 E HA 0.240 4.630 4.350 0.067 0.000 0.267 87 E C 0.024 176.651 176.600 0.045 0.000 1.032 87 E CA -0.817 55.600 56.400 0.029 0.000 0.889 87 E CB 0.528 30.254 29.700 0.044 0.000 0.984 87 E HN 0.371 nan 8.360 nan 0.000 0.425 88 R N 3.064 123.562 120.500 -0.004 0.000 2.491 88 R HA -0.057 4.323 4.340 0.067 0.000 0.283 88 R C -0.594 175.794 176.300 0.147 0.000 1.072 88 R CA 0.039 56.117 56.100 -0.037 0.000 1.048 88 R CB 0.276 30.407 30.300 -0.282 0.000 0.983 88 R HN 0.814 nan 8.270 nan 0.000 0.450 89 W N 0.713 122.064 121.300 0.085 0.000 3.456 89 W HA -0.163 4.540 4.660 0.070 0.000 0.314 89 W C 0.323 176.906 176.519 0.108 0.000 1.192 89 W CA 0.848 58.249 57.345 0.093 0.000 0.654 89 W CB -2.213 27.298 29.460 0.085 0.000 2.251 89 W HN 0.807 nan 8.180 nan 0.000 1.360 90 G N 0.933 109.908 108.800 0.291 0.000 2.621 90 G HA2 0.599 4.599 3.960 0.067 0.000 0.271 90 G HA3 0.599 4.599 3.960 0.067 0.000 0.271 90 G C -1.727 173.292 174.900 0.198 0.000 1.236 90 G CA -0.699 44.522 45.100 0.202 0.000 0.958 90 G HN -0.107 nan 8.290 nan 0.000 0.512 91 P HA 0.340 nan 4.420 nan 0.000 0.274 91 P C -0.778 176.552 177.300 0.050 0.000 1.246 91 P CA -0.300 62.828 63.100 0.046 0.000 0.795 91 P CB 1.053 32.728 31.700 -0.042 0.000 1.006 92 R N -0.098 120.407 120.500 0.007 0.000 2.604 92 R HA 0.235 4.616 4.340 0.067 0.000 0.270 92 R C 1.286 177.569 176.300 -0.027 0.000 1.052 92 R CA -0.380 55.737 56.100 0.029 0.000 0.902 92 R CB 1.054 31.411 30.300 0.096 0.000 1.233 92 R HN 0.535 nan 8.270 nan 0.000 0.455 93 T N -1.128 113.412 114.554 -0.022 0.000 2.867 93 T HA 0.002 4.392 4.350 0.067 0.000 0.268 93 T C 0.877 175.553 174.700 -0.041 0.000 1.057 93 T CA 0.831 62.906 62.100 -0.042 0.000 1.136 93 T CB 0.085 68.935 68.868 -0.030 0.000 0.874 93 T HN 0.302 nan 8.240 nan 0.000 0.466 94 L N 0.321 121.540 121.223 -0.007 0.000 2.565 94 L HA 0.628 5.008 4.340 0.067 0.000 0.261 94 L C -2.509 174.383 176.870 0.037 0.000 0.932 94 L CA -0.620 54.220 54.840 -0.001 0.000 0.878 94 L CB 2.598 44.649 42.059 -0.013 0.000 1.333 94 L HN 0.055 nan 8.230 nan 0.000 0.409 95 D N 4.085 124.516 120.400 0.051 0.000 2.505 95 D HA 0.519 5.199 4.640 0.067 0.000 0.250 95 D C -1.567 174.769 176.300 0.059 0.000 1.164 95 D CA 0.005 54.047 54.000 0.071 0.000 0.870 95 D CB 1.169 42.027 40.800 0.097 0.000 1.160 95 D HN 0.539 nan 8.370 nan 0.000 0.549 96 L N 3.597 124.861 121.223 0.067 0.000 2.294 96 L HA 0.468 4.848 4.340 0.067 0.000 0.283 96 L C -0.693 176.234 176.870 0.095 0.000 1.015 96 L CA -0.842 54.039 54.840 0.069 0.000 0.831 96 L CB 1.412 43.510 42.059 0.064 0.000 1.217 96 L HN 0.279 nan 8.230 nan 0.000 0.420 97 D N 4.113 124.568 120.400 0.092 0.000 2.278 97 D HA 0.429 5.109 4.640 0.067 0.000 0.245 97 D C -0.002 176.379 176.300 0.136 0.000 1.052 97 D CA -0.222 53.858 54.000 0.133 0.000 0.834 97 D CB 2.682 43.531 40.800 0.082 0.000 1.194 97 D HN 0.266 nan 8.370 nan 0.000 0.481 98 I N 3.121 123.806 120.570 0.193 0.000 2.347 98 I HA 0.071 4.282 4.170 0.067 0.000 0.294 98 I C 1.721 177.978 176.117 0.234 0.000 1.090 98 I CA -0.086 61.334 61.300 0.199 0.000 1.314 98 I CB 0.587 38.713 38.000 0.210 0.000 1.423 98 I HN 0.275 nan 8.210 nan 0.000 0.503 99 M N 5.693 125.405 119.600 0.187 0.000 2.134 99 M HA 0.097 4.618 4.480 0.067 0.000 0.262 99 M C 0.229 176.656 176.300 0.212 0.000 1.076 99 M CA 1.574 56.984 55.300 0.183 0.000 1.143 99 M CB 0.198 32.855 32.600 0.096 0.000 1.346 99 M HN 0.401 nan 8.290 nan 0.000 0.421 100 L N -1.394 119.959 121.223 0.216 0.000 2.434 100 L HA 0.418 4.798 4.340 0.067 0.000 0.260 100 L C -1.510 175.513 176.870 0.255 0.000 0.983 100 L CA -0.625 54.342 54.840 0.212 0.000 0.820 100 L CB 2.697 44.832 42.059 0.127 0.000 1.361 100 L HN -0.039 nan 8.230 nan 0.000 0.410 101 F N 2.145 122.152 119.950 0.095 0.000 2.443 101 F HA 0.616 5.184 4.527 0.068 0.000 0.369 101 F C 0.886 176.712 175.800 0.043 0.000 1.090 101 F CA 0.264 58.295 58.000 0.052 0.000 1.129 101 F CB 0.734 39.759 39.000 0.042 0.000 1.367 101 F HN 0.686 nan 8.300 nan 0.000 0.465 102 G N 4.773 113.490 108.800 -0.138 0.000 2.634 102 G HA2 -0.455 3.546 3.960 0.067 0.000 0.309 102 G HA3 -0.455 3.546 3.960 0.067 0.000 0.309 102 G C 0.583 175.522 174.900 0.066 0.000 1.265 102 G CA 0.808 45.882 45.100 -0.044 0.000 0.998 102 G HN 0.687 nan 8.290 nan 0.000 0.551 103 N N 2.005 120.748 118.700 0.072 0.000 2.251 103 N HA 0.205 4.986 4.740 0.067 0.000 0.217 103 N C 0.337 175.911 175.510 0.106 0.000 1.124 103 N CA 0.558 53.653 53.050 0.075 0.000 0.843 103 N CB 0.068 38.587 38.487 0.054 0.000 1.024 103 N HN 0.616 nan 8.380 nan 0.000 0.501 104 E N -0.371 119.922 120.200 0.155 0.000 2.383 104 E HA 0.130 4.521 4.350 0.067 0.000 0.264 104 E C -0.579 176.099 176.600 0.130 0.000 1.050 104 E CA -0.126 56.365 56.400 0.152 0.000 0.896 104 E CB 1.693 31.513 29.700 0.201 0.000 0.982 104 E HN -0.101 nan 8.360 nan 0.000 0.424 105 V N 4.694 124.665 119.914 0.094 0.000 2.357 105 V HA 0.338 4.499 4.120 0.067 0.000 0.284 105 V C -0.128 175.998 176.094 0.055 0.000 1.018 105 V CA -0.444 61.905 62.300 0.081 0.000 0.841 105 V CB 0.642 32.507 31.823 0.069 0.000 0.991 105 V HN 0.489 nan 8.190 nan 0.000 0.437 106 I N 5.083 125.683 120.570 0.050 0.000 2.418 106 I HA 0.523 4.733 4.170 0.067 0.000 0.287 106 I C -0.478 175.650 176.117 0.019 0.000 1.008 106 I CA -0.386 60.925 61.300 0.018 0.000 1.104 106 I CB 1.825 39.819 38.000 -0.010 0.000 1.264 106 I HN 0.488 nan 8.210 nan 0.000 0.438 107 N N 4.909 123.612 118.700 0.006 0.000 2.577 107 N HA 0.370 5.150 4.740 0.067 0.000 0.275 107 N C -0.878 174.626 175.510 -0.010 0.000 1.091 107 N CA -0.280 52.771 53.050 0.002 0.000 0.843 107 N CB 2.308 40.799 38.487 0.007 0.000 1.295 107 N HN 0.736 nan 8.380 nan 0.000 0.530 108 T N -2.553 111.992 114.554 -0.016 0.000 2.864 108 T HA 0.348 4.739 4.350 0.067 0.000 0.289 108 T C 1.060 175.744 174.700 -0.027 0.000 1.082 108 T CA -0.646 61.442 62.100 -0.022 0.000 1.009 108 T CB 2.397 71.250 68.868 -0.025 0.000 1.234 108 T HN 0.279 nan 8.240 nan 0.000 0.526 109 E N 0.185 120.369 120.200 -0.027 0.000 2.058 109 E HA -0.180 4.210 4.350 0.067 0.000 0.194 109 E C 2.122 178.703 176.600 -0.033 0.000 0.997 109 E CA 1.190 57.572 56.400 -0.031 0.000 0.801 109 E CB 0.003 29.687 29.700 -0.026 0.000 0.746 109 E HN 0.552 nan 8.360 nan 0.000 0.450 110 R N -0.903 119.581 120.500 -0.026 0.000 2.153 110 R HA 0.074 4.454 4.340 0.067 0.000 0.218 110 R C -0.125 176.166 176.300 -0.015 0.000 1.072 110 R CA 0.263 56.351 56.100 -0.020 0.000 0.990 110 R CB 0.262 30.552 30.300 -0.015 0.000 0.889 110 R HN 0.085 nan 8.270 nan 0.000 0.452 111 L N 0.194 121.406 121.223 -0.017 0.000 2.516 111 L HA 0.301 4.681 4.340 0.067 0.000 0.267 111 L C -1.450 175.417 176.870 -0.003 0.000 0.957 111 L CA -0.030 54.807 54.840 -0.005 0.000 0.860 111 L CB 2.436 44.486 42.059 -0.015 0.000 1.265 111 L HN -0.209 nan 8.230 nan 0.000 0.403 112 T N 4.141 118.702 114.554 0.012 0.000 2.847 112 T HA 0.748 5.138 4.350 0.067 0.000 0.291 112 T C -1.059 173.690 174.700 0.082 0.000 0.998 112 T CA -0.406 61.710 62.100 0.027 0.000 0.967 112 T CB 1.384 70.251 68.868 -0.002 0.000 0.954 112 T HN 0.267 nan 8.240 nan 0.000 0.441 113 V N 5.973 125.944 119.914 0.095 0.000 2.623 113 V HA 0.418 4.578 4.120 0.067 0.000 0.304 113 V C -2.462 173.717 176.094 0.142 0.000 1.054 113 V CA -2.316 60.069 62.300 0.143 0.000 0.882 113 V CB 2.185 34.098 31.823 0.150 0.000 1.002 113 V HN 0.601 nan 8.190 nan 0.000 0.424 114 P HA 0.043 nan 4.420 nan 0.000 0.267 114 P C -0.131 177.310 177.300 0.235 0.000 1.200 114 P CA 0.004 63.242 63.100 0.228 0.000 0.772 114 P CB 0.207 32.075 31.700 0.280 0.000 0.855 115 H N 3.411 122.586 119.070 0.174 0.000 3.140 115 H HA -0.144 4.454 4.556 0.070 0.000 0.316 115 H C 0.872 176.303 175.328 0.171 0.000 0.986 115 H CA 0.509 56.673 56.048 0.193 0.000 1.397 115 H CB 0.425 30.273 29.762 0.144 0.000 1.377 115 H HN 0.502 nan 8.280 nan 0.000 0.585 116 Y N 3.444 123.562 120.300 -0.304 0.000 2.256 116 Y HA -0.154 4.436 4.550 0.066 0.000 0.288 116 Y C 1.204 177.103 175.900 -0.002 0.000 1.155 116 Y CA 1.605 59.631 58.100 -0.123 0.000 1.203 116 Y CB -0.187 38.185 38.460 -0.145 0.000 0.980 116 Y HN 0.526 nan 8.280 nan 0.000 0.530 117 D N -0.361 119.616 120.400 -0.705 0.000 2.469 117 D HA 0.045 4.725 4.640 0.067 0.000 0.213 117 D C 1.956 178.137 176.300 -0.197 0.000 1.135 117 D CA 0.511 54.188 54.000 -0.538 0.000 0.834 117 D CB -0.217 40.112 40.800 -0.786 0.000 1.009 117 D HN 0.522 nan 8.370 nan 0.000 0.507 118 M N -0.767 118.843 119.600 0.015 0.000 2.213 118 M HA -0.050 4.470 4.480 0.067 0.000 0.263 118 M C 1.280 177.486 176.300 -0.158 0.000 1.062 118 M CA 1.298 56.536 55.300 -0.104 0.000 1.105 118 M CB -0.320 32.288 32.600 0.013 0.000 1.385 118 M HN -0.216 nan 8.290 nan 0.000 0.417 119 K N 0.709 121.036 120.400 -0.120 0.000 2.504 119 K HA 0.039 4.399 4.320 0.067 0.000 0.195 119 K C 0.724 177.309 176.600 -0.025 0.000 1.036 119 K CA 0.577 56.784 56.287 -0.132 0.000 0.984 119 K CB -0.230 32.134 32.500 -0.227 0.000 0.788 119 K HN 0.511 nan 8.250 nan 0.000 0.488 120 N N 0.897 119.531 118.700 -0.109 0.000 2.236 120 N HA 0.029 4.809 4.740 0.067 0.000 0.196 120 N C -0.413 174.788 175.510 -0.514 0.000 1.114 120 N CA 0.257 53.253 53.050 -0.090 0.000 0.859 120 N CB 0.639 39.067 38.487 -0.099 0.000 0.982 120 N HN 0.060 nan 8.380 nan 0.000 0.493 121 R N -0.295 119.795 120.500 -0.684 0.000 2.388 121 R HA 0.331 4.711 4.340 0.067 0.000 0.314 121 R C 1.094 176.796 176.300 -0.996 0.000 0.959 121 R CA -0.393 55.067 56.100 -1.067 0.000 0.851 121 R CB 1.285 30.768 30.300 -1.361 0.000 1.168 121 R HN -0.058 nan 8.270 nan 0.000 0.472 122 G N 2.606 110.794 108.800 -1.021 0.000 2.448 122 G HA2 -0.267 3.733 3.960 0.067 0.000 0.219 122 G HA3 -0.267 3.733 3.960 0.067 0.000 0.219 122 G C 1.081 175.885 174.900 -0.159 0.000 1.127 122 G CA 0.508 45.362 45.100 -0.410 0.000 0.766 122 G HN 0.671 nan 8.290 nan 0.000 0.552 123 F N -0.462 119.395 119.950 -0.156 0.000 2.451 123 F HA 0.281 4.846 4.527 0.063 0.000 0.299 123 F C 2.246 177.986 175.800 -0.100 0.000 1.101 123 F CA 0.594 58.532 58.000 -0.104 0.000 1.436 123 F CB -0.236 38.684 39.000 -0.134 0.000 1.074 123 F HN 0.089 nan 8.300 nan 0.000 0.553 124 M N -0.070 119.266 119.600 -0.440 0.000 2.557 124 M HA 0.122 4.642 4.480 0.067 0.000 0.262 124 M C 2.147 178.363 176.300 -0.141 0.000 1.168 124 M CA 0.771 55.923 55.300 -0.247 0.000 1.194 124 M CB -0.234 32.125 32.600 -0.402 0.000 1.311 124 M HN 0.194 nan 8.290 nan 0.000 0.489 125 L N -1.268 119.827 121.223 -0.213 0.000 2.056 125 L HA -0.158 4.222 4.340 0.067 0.000 0.207 125 L C 2.165 178.971 176.870 -0.107 0.000 1.078 125 L CA 1.572 56.308 54.840 -0.173 0.000 0.749 125 L CB -0.575 41.326 42.059 -0.264 0.000 0.901 125 L HN 0.423 nan 8.230 nan 0.000 0.433 126 W N 0.644 121.918 121.300 -0.042 0.000 2.378 126 W HA -0.107 4.590 4.660 0.062 0.000 0.313 126 W C -0.214 176.308 176.519 0.005 0.000 1.197 126 W CA 0.419 57.746 57.345 -0.030 0.000 1.304 126 W CB -1.578 27.779 29.460 -0.170 0.000 1.148 126 W HN 0.095 nan 8.180 nan 0.000 0.494 127 P HA -0.184 nan 4.420 nan 0.000 0.217 127 P C 1.661 179.085 177.300 0.207 0.000 1.150 127 P CA 1.209 64.453 63.100 0.239 0.000 0.832 127 P CB -0.226 31.634 31.700 0.268 0.000 0.787 128 L N -1.220 120.082 121.223 0.132 0.000 2.046 128 L HA -0.119 4.261 4.340 0.067 0.000 0.208 128 L C 2.188 179.102 176.870 0.073 0.000 1.077 128 L CA 1.787 56.658 54.840 0.051 0.000 0.747 128 L CB -1.496 40.537 42.059 -0.043 0.000 0.896 128 L HN -0.132 nan 8.230 nan 0.000 0.432 129 F N 0.568 120.519 119.950 0.002 0.000 2.216 129 F HA -0.187 4.381 4.527 0.069 0.000 0.300 129 F C 2.464 178.323 175.800 0.097 0.000 1.085 129 F CA 1.848 59.865 58.000 0.029 0.000 1.326 129 F CB -0.333 38.698 39.000 0.052 0.000 1.027 129 F HN 0.369 nan 8.300 nan 0.000 0.497 130 E N 0.650 120.916 120.200 0.109 0.000 2.118 130 E HA -0.242 4.148 4.350 0.067 0.000 0.195 130 E C 2.112 178.690 176.600 -0.035 0.000 0.992 130 E CA 2.017 58.441 56.400 0.040 0.000 0.804 130 E CB -0.366 29.463 29.700 0.215 0.000 0.741 130 E HN 0.690 nan 8.360 nan 0.000 0.458 131 I N -3.455 117.122 120.570 0.012 0.000 3.645 131 I HA 0.322 4.532 4.170 0.067 0.000 0.300 131 I C 0.768 176.885 176.117 0.001 0.000 1.260 131 I CA 0.248 61.567 61.300 0.031 0.000 1.365 131 I CB 0.812 38.880 38.000 0.113 0.000 1.077 131 I HN 0.008 nan 8.210 nan 0.000 0.439 132 A N 2.266 125.037 122.820 -0.082 0.000 3.409 132 A HA 0.502 4.862 4.320 0.067 0.000 0.282 132 A C -2.060 175.427 177.584 -0.162 0.000 1.064 132 A CA -0.709 51.262 52.037 -0.109 0.000 0.889 132 A CB -0.142 18.737 19.000 -0.202 0.000 1.251 132 A HN 0.082 nan 8.150 nan 0.000 0.538 133 P HA -0.108 nan 4.420 nan 0.000 0.222 133 P C 0.538 177.834 177.300 -0.005 0.000 1.147 133 P CA 1.176 64.054 63.100 -0.370 0.000 0.790 133 P CB 0.426 31.801 31.700 -0.541 0.000 0.780 134 E N -0.499 119.684 120.200 -0.029 0.000 2.474 134 E HA 0.107 4.497 4.350 0.067 0.000 0.195 134 E C 0.882 177.479 176.600 -0.005 0.000 1.039 134 E CA -0.580 55.826 56.400 0.011 0.000 0.881 134 E CB -0.296 29.402 29.700 -0.003 0.000 0.970 134 E HN 0.325 nan 8.360 nan 0.000 0.486 135 L N 1.403 122.597 121.223 -0.049 0.000 2.514 135 L HA -0.022 4.358 4.340 0.067 0.000 0.280 135 L C -0.423 176.402 176.870 -0.074 0.000 1.223 135 L CA 0.108 54.867 54.840 -0.135 0.000 0.864 135 L CB 0.576 42.444 42.059 -0.319 0.000 1.118 135 L HN -0.248 nan 8.230 nan 0.000 0.494 136 V N 5.233 125.095 119.914 -0.087 0.000 2.487 136 V HA 0.329 4.490 4.120 0.067 0.000 0.298 136 V C -0.092 175.980 176.094 -0.035 0.000 1.028 136 V CA -0.598 61.707 62.300 0.007 0.000 0.860 136 V CB 1.430 33.274 31.823 0.034 0.000 0.991 136 V HN 0.500 nan 8.190 nan 0.000 0.427 137 F N 5.288 125.227 119.950 -0.018 0.000 2.435 137 F HA 0.287 4.855 4.527 0.069 0.000 0.316 137 F C -0.968 174.838 175.800 0.011 0.000 1.220 137 F CA -1.318 56.678 58.000 -0.007 0.000 1.241 137 F CB 0.228 39.219 39.000 -0.014 0.000 1.234 137 F HN 0.352 nan 8.300 nan 0.000 0.569 138 P HA -0.170 nan 4.420 nan 0.000 0.218 138 P C 0.779 178.149 177.300 0.116 0.000 1.148 138 P CA 1.547 64.728 63.100 0.134 0.000 0.822 138 P CB -0.047 31.731 31.700 0.131 0.000 0.784 139 D N -1.602 118.878 120.400 0.133 0.000 2.349 139 D HA 0.032 4.712 4.640 0.067 0.000 0.224 139 D C 1.404 177.742 176.300 0.063 0.000 1.029 139 D CA 0.763 54.808 54.000 0.075 0.000 0.879 139 D CB -0.814 40.010 40.800 0.040 0.000 0.906 139 D HN 0.244 nan 8.370 nan 0.000 0.528 140 G N 0.046 108.899 108.800 0.089 0.000 2.194 140 G HA2 -0.267 3.734 3.960 0.067 0.000 0.236 140 G HA3 -0.267 3.734 3.960 0.067 0.000 0.236 140 G C -0.025 174.918 174.900 0.071 0.000 0.987 140 G CA -0.011 45.130 45.100 0.067 0.000 0.635 140 G HN 0.457 nan 8.290 nan 0.000 0.520 141 E N 0.533 120.783 120.200 0.085 0.000 2.338 141 E HA 0.495 4.885 4.350 0.067 0.000 0.272 141 E C 0.682 177.374 176.600 0.154 0.000 1.029 141 E CA -0.097 56.336 56.400 0.055 0.000 0.872 141 E CB 0.554 30.215 29.700 -0.066 0.000 1.015 141 E HN 0.400 nan 8.360 nan 0.000 0.417 142 M N 3.071 122.727 119.600 0.092 0.000 2.216 142 M HA 0.028 4.548 4.480 0.067 0.000 0.356 142 M C 1.069 177.456 176.300 0.146 0.000 1.205 142 M CA -0.325 55.048 55.300 0.121 0.000 1.122 142 M CB 0.943 33.580 32.600 0.061 0.000 1.571 142 M HN 0.549 nan 8.290 nan 0.000 0.464 143 L N 3.397 124.759 121.223 0.232 0.000 2.013 143 L HA -0.187 4.193 4.340 0.067 0.000 0.212 143 L C 2.344 179.214 176.870 0.001 0.000 1.073 143 L CA 2.133 57.109 54.840 0.228 0.000 0.753 143 L CB -0.598 41.582 42.059 0.202 0.000 0.890 143 L HN 0.751 nan 8.230 nan 0.000 0.432 144 R N -1.069 119.447 120.500 0.026 0.000 2.105 144 R HA -0.229 4.151 4.340 0.067 0.000 0.239 144 R C 2.431 178.653 176.300 -0.130 0.000 1.135 144 R CA 1.993 58.030 56.100 -0.104 0.000 0.967 144 R CB -0.204 30.149 30.300 0.088 0.000 0.861 144 R HN 0.599 nan 8.270 nan 0.000 0.442 145 Q N 0.029 119.793 119.800 -0.060 0.000 2.137 145 Q HA -0.053 4.327 4.340 0.067 0.000 0.198 145 Q C 2.045 177.989 176.000 -0.093 0.000 0.960 145 Q CA 1.110 56.880 55.803 -0.053 0.000 0.847 145 Q CB 0.091 28.807 28.738 -0.036 0.000 0.915 145 Q HN 0.382 nan 8.270 nan 0.000 0.448 146 I N 0.423 120.907 120.570 -0.143 0.000 2.208 146 I HA -0.326 3.884 4.170 0.067 0.000 0.245 146 I C 2.036 177.957 176.117 -0.326 0.000 1.097 146 I CA 1.020 62.183 61.300 -0.228 0.000 1.363 146 I CB -0.216 37.633 38.000 -0.252 0.000 1.051 146 I HN 0.267 nan 8.210 nan 0.000 0.413 147 L N -0.154 120.845 121.223 -0.373 0.000 2.042 147 L HA -0.283 4.097 4.340 0.067 0.000 0.210 147 L C 2.722 179.355 176.870 -0.395 0.000 1.076 147 L CA 1.607 56.123 54.840 -0.540 0.000 0.749 147 L CB -0.781 40.773 42.059 -0.840 0.000 0.893 147 L HN 0.339 nan 8.230 nan 0.000 0.432 148 H N -0.456 118.425 119.070 -0.314 0.000 2.321 148 H HA -0.161 4.435 4.556 0.067 0.000 0.300 148 H C 2.197 177.394 175.328 -0.219 0.000 1.087 148 H CA 2.238 58.161 56.048 -0.208 0.000 1.319 148 H CB -0.125 29.548 29.762 -0.148 0.000 1.379 148 H HN 0.096 nan 8.280 nan 0.000 0.501 149 T N 0.962 115.350 114.554 -0.277 0.000 2.684 149 T HA -0.109 4.281 4.350 0.067 0.000 0.267 149 T C 1.974 176.419 174.700 -0.426 0.000 1.036 149 T CA 1.444 63.358 62.100 -0.310 0.000 1.148 149 T CB 0.003 68.751 68.868 -0.201 0.000 0.863 149 T HN 0.271 nan 8.240 nan 0.000 0.436 150 R N 0.793 120.953 120.500 -0.565 0.000 2.153 150 R HA 0.350 4.730 4.340 0.067 0.000 0.218 150 R C 1.540 177.403 176.300 -0.728 0.000 1.072 150 R CA 0.655 56.259 56.100 -0.827 0.000 0.990 150 R CB -1.012 28.353 30.300 -1.558 0.000 0.889 150 R HN 0.423 nan 8.270 nan 0.000 0.452 151 A N 1.298 123.791 122.820 -0.545 0.000 2.687 151 A HA -0.206 4.154 4.320 0.067 0.000 0.299 151 A C -0.373 177.158 177.584 -0.088 0.000 1.497 151 A CA 0.340 52.219 52.037 -0.264 0.000 0.751 151 A CB -2.455 16.413 19.000 -0.220 0.000 1.048 151 A HN 0.154 nan 8.150 nan 0.000 0.464 152 F N 1.147 121.114 119.950 0.027 0.000 2.518 152 F HA 0.289 4.856 4.527 0.067 0.000 0.359 152 F C 1.068 177.050 175.800 0.304 0.000 1.118 152 F CA -0.598 57.476 58.000 0.124 0.000 1.287 152 F CB 0.274 39.309 39.000 0.058 0.000 1.132 152 F HN 0.352 nan 8.300 nan 0.000 0.587 153 D N 2.839 123.475 120.400 0.393 0.000 2.525 153 D HA -0.023 4.657 4.640 0.067 0.000 0.235 153 D C 0.265 176.663 176.300 0.164 0.000 1.137 153 D CA 0.317 54.448 54.000 0.218 0.000 0.868 153 D CB 0.500 41.379 40.800 0.131 0.000 1.180 153 D HN 0.392 nan 8.370 nan 0.000 0.465 154 K N 1.234 121.560 120.400 -0.123 0.000 2.319 154 K HA 0.236 4.596 4.320 0.067 0.000 0.265 154 K C 0.210 176.613 176.600 -0.330 0.000 1.000 154 K CA -0.329 55.608 56.287 -0.582 0.000 0.943 154 K CB 0.627 32.786 32.500 -0.567 0.000 0.950 154 K HN 0.254 nan 8.250 nan 0.000 0.485 155 L N 2.034 123.006 121.223 -0.417 0.000 2.399 155 L HA 0.251 4.631 4.340 0.067 0.000 0.265 155 L C 0.192 177.107 176.870 0.075 0.000 1.089 155 L CA -0.999 53.774 54.840 -0.111 0.000 0.802 155 L CB 0.654 42.591 42.059 -0.203 0.000 1.180 155 L HN 0.566 nan 8.230 nan 0.000 0.454 156 N N 1.546 120.349 118.700 0.172 0.000 2.455 156 N HA 0.205 4.986 4.740 0.067 0.000 0.280 156 N C -0.505 175.174 175.510 0.281 0.000 1.055 156 N CA -0.650 52.505 53.050 0.175 0.000 0.961 156 N CB 1.263 39.806 38.487 0.093 0.000 1.121 156 N HN 0.332 nan 8.380 nan 0.000 0.476 157 K N 0.848 121.349 120.400 0.169 0.000 2.414 157 K HA -0.001 4.360 4.320 0.067 0.000 0.272 157 K C 0.829 177.516 176.600 0.145 0.000 0.993 157 K CA -0.259 56.074 56.287 0.077 0.000 0.964 157 K CB 1.001 33.495 32.500 -0.009 0.000 0.925 157 K HN 0.554 nan 8.250 nan 0.000 0.487 158 W N 0.000 121.314 121.300 0.023 0.000 2.388 158 W HA 0.000 4.710 4.660 0.083 0.000 0.303 158 W CA 0.000 57.380 57.345 0.058 0.000 1.226 158 W CB 0.000 29.524 29.460 0.106 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535