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 2e6g_1_K DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XXXXITIAHP DATA SEQUENCE VRAYPHPSPX XXPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.381 176.300 0.135 0.000 1.140 1 M CA 0.000 55.369 55.300 0.115 0.000 0.988 1 M CB 0.000 32.675 32.600 0.124 0.000 1.302 2 R N 1.213 121.802 120.500 0.149 0.000 2.562 2 R HA 0.893 5.235 4.340 0.003 0.000 0.298 2 R C -1.346 175.067 176.300 0.189 0.000 0.961 2 R CA -0.767 55.465 56.100 0.220 0.000 0.881 2 R CB 2.104 32.566 30.300 0.270 0.000 1.159 2 R HN 0.694 nan 8.270 nan 0.000 0.450 3 I N 3.156 123.848 120.570 0.203 0.000 2.499 3 I HA 0.257 4.429 4.170 0.003 0.000 0.288 3 I C -0.987 175.227 176.117 0.162 0.000 1.048 3 I CA -1.219 60.163 61.300 0.137 0.000 1.062 3 I CB 2.086 40.125 38.000 0.065 0.000 1.238 3 I HN 0.343 nan 8.210 nan 0.000 0.426 4 L N 8.082 129.388 121.223 0.139 0.000 2.275 4 L HA 0.616 4.958 4.340 0.003 0.000 0.288 4 L C -0.756 176.135 176.870 0.035 0.000 1.046 4 L CA -0.136 54.785 54.840 0.135 0.000 0.805 4 L CB 1.443 43.596 42.059 0.157 0.000 1.193 4 L HN 0.362 nan 8.230 nan 0.000 0.426 5 V N 4.737 124.627 119.914 -0.041 0.000 2.495 5 V HA 0.738 4.859 4.120 0.003 0.000 0.298 5 V C 0.073 176.077 176.094 -0.149 0.000 1.031 5 V CA -0.348 61.871 62.300 -0.135 0.000 0.871 5 V CB 1.567 33.225 31.823 -0.276 0.000 0.988 5 V HN 0.922 nan 8.190 nan 0.000 0.432 6 T N 3.341 117.819 114.554 -0.126 0.000 2.754 6 T HA 0.701 5.052 4.350 0.003 0.000 0.296 6 T C -1.222 173.406 174.700 -0.120 0.000 1.205 6 T CA -0.366 61.662 62.100 -0.120 0.000 1.009 6 T CB 1.994 70.839 68.868 -0.038 0.000 1.368 6 T HN 1.002 nan 8.240 nan 0.000 0.509 7 N N 0.111 118.749 118.700 -0.104 0.000 3.575 7 N HA 0.354 5.096 4.740 0.003 0.000 0.343 7 N C -1.047 174.437 175.510 -0.043 0.000 1.574 7 N CA -0.022 52.984 53.050 -0.073 0.000 0.832 7 N CB 0.260 38.680 38.487 -0.112 0.000 2.151 7 N HN 0.607 nan 8.380 nan 0.000 0.552 8 D N -2.767 117.618 120.400 -0.025 0.000 2.516 8 D HA 0.174 4.816 4.640 0.003 0.000 0.241 8 D C -0.463 175.840 176.300 0.005 0.000 1.246 8 D CA 0.068 54.066 54.000 -0.005 0.000 0.808 8 D CB -0.126 40.681 40.800 0.012 0.000 1.147 8 D HN 0.389 nan 8.370 nan 0.000 0.527 9 D N 1.002 121.402 120.400 0.000 0.000 2.347 9 D HA 0.313 4.954 4.640 0.003 0.000 0.213 9 D C 1.204 177.522 176.300 0.029 0.000 0.985 9 D CA 1.432 55.448 54.000 0.026 0.000 0.879 9 D CB 0.703 41.526 40.800 0.039 0.000 0.919 9 D HN 0.486 nan 8.370 nan 0.000 0.526 10 G N 0.869 109.660 108.800 -0.015 0.000 2.539 10 G HA2 -0.207 3.754 3.960 0.003 0.000 0.686 10 G HA3 -0.207 3.754 3.960 0.003 0.000 0.686 10 G C 0.282 175.120 174.900 -0.103 0.000 1.258 10 G CA -0.449 44.633 45.100 -0.030 0.000 0.846 10 G HN 0.088 nan 8.290 nan 0.000 0.647 11 I N 0.214 120.645 120.570 -0.233 0.000 2.953 11 I HA 0.005 4.176 4.170 0.003 0.000 0.271 11 I C 1.550 177.549 176.117 -0.198 0.000 1.286 11 I CA 1.550 62.634 61.300 -0.359 0.000 1.449 11 I CB -0.233 37.377 38.000 -0.651 0.000 1.086 11 I HN 0.522 nan 8.210 nan 0.000 0.483 12 Y N -1.182 119.253 120.300 0.225 0.000 2.481 12 Y HA 0.357 4.908 4.550 0.002 0.000 0.247 12 Y C 1.519 177.575 175.900 0.261 0.000 1.151 12 Y CA -0.230 58.044 58.100 0.291 0.000 1.238 12 Y CB -0.567 38.000 38.460 0.178 0.000 1.179 12 Y HN 0.020 nan 8.280 nan 0.000 0.524 13 S N 3.557 119.417 115.700 0.266 0.000 2.549 13 S HA 0.035 4.506 4.470 0.003 0.000 0.286 13 S C -1.147 173.572 174.600 0.199 0.000 1.314 13 S CA -1.073 57.230 58.200 0.171 0.000 1.062 13 S CB 0.845 64.074 63.200 0.048 0.000 0.865 13 S HN 0.137 nan 8.310 nan 0.000 0.498 14 P HA 0.082 nan 4.420 nan 0.000 0.229 14 P C 1.397 178.487 177.300 -0.351 0.000 1.160 14 P CA 0.890 64.023 63.100 0.054 0.000 0.777 14 P CB -0.299 31.460 31.700 0.100 0.000 0.814 15 G N 0.853 109.413 108.800 -0.400 0.000 2.403 15 G HA2 -0.199 3.763 3.960 0.003 0.000 0.216 15 G HA3 -0.199 3.763 3.960 0.003 0.000 0.216 15 G C 1.488 176.125 174.900 -0.438 0.000 1.154 15 G CA 0.367 45.071 45.100 -0.661 0.000 0.784 15 G HN 0.242 nan 8.290 nan 0.000 0.538 16 L N -0.462 120.539 121.223 -0.371 0.000 2.012 16 L HA -0.011 4.331 4.340 0.003 0.000 0.210 16 L C 2.559 179.034 176.870 -0.657 0.000 1.073 16 L CA 1.808 56.319 54.840 -0.549 0.000 0.748 16 L CB -0.476 41.128 42.059 -0.759 0.000 0.891 16 L HN 0.410 nan 8.230 nan 0.000 0.431 17 W N -0.636 120.503 121.300 -0.269 0.000 2.402 17 W HA 0.001 4.662 4.660 0.002 0.000 0.286 17 W C 2.558 178.926 176.519 -0.252 0.000 1.221 17 W CA 0.963 58.152 57.345 -0.259 0.000 1.257 17 W CB -0.710 28.675 29.460 -0.125 0.000 1.120 17 W HN 0.255 nan 8.180 nan 0.000 0.551 18 A N 0.250 122.961 122.820 -0.181 0.000 1.902 18 A HA -0.171 4.150 4.320 0.003 0.000 0.217 18 A C 1.946 179.440 177.584 -0.150 0.000 1.181 18 A CA 1.610 53.529 52.037 -0.198 0.000 0.623 18 A CB -0.912 17.740 19.000 -0.580 0.000 0.818 18 A HN 0.282 nan 8.150 nan 0.000 0.443 19 L N -0.428 120.641 121.223 -0.256 0.000 2.093 19 L HA 0.028 4.370 4.340 0.003 0.000 0.208 19 L C 2.642 179.347 176.870 -0.275 0.000 1.085 19 L CA 1.987 56.658 54.840 -0.282 0.000 0.755 19 L CB -0.668 41.176 42.059 -0.357 0.000 0.904 19 L HN 0.325 nan 8.230 nan 0.000 0.435 20 A N -0.875 121.729 122.820 -0.360 0.000 1.902 20 A HA -0.216 4.105 4.320 0.003 0.000 0.217 20 A C 2.318 179.767 177.584 -0.225 0.000 1.181 20 A CA 1.697 53.448 52.037 -0.477 0.000 0.623 20 A CB -0.695 17.735 19.000 -0.950 0.000 0.818 20 A HN 0.537 nan 8.150 nan 0.000 0.443 21 E N 0.452 120.637 120.200 -0.025 0.000 2.106 21 E HA -0.110 4.242 4.350 0.003 0.000 0.192 21 E C 2.113 178.810 176.600 0.161 0.000 0.984 21 E CA 1.238 57.786 56.400 0.247 0.000 0.806 21 E CB -0.299 29.562 29.700 0.268 0.000 0.750 21 E HN 0.461 nan 8.360 nan 0.000 0.458 22 A N 1.031 123.905 122.820 0.090 0.000 1.930 22 A HA 0.042 4.364 4.320 0.003 0.000 0.217 22 A C 2.368 180.092 177.584 0.234 0.000 1.175 22 A CA 1.652 53.773 52.037 0.139 0.000 0.627 22 A CB -0.497 18.555 19.000 0.086 0.000 0.815 22 A HN 0.325 nan 8.150 nan 0.000 0.443 23 A N 0.399 123.287 122.820 0.113 0.000 2.066 23 A HA -0.001 4.320 4.320 0.003 0.000 0.218 23 A C 2.370 180.103 177.584 0.249 0.000 1.157 23 A CA 1.808 53.937 52.037 0.153 0.000 0.670 23 A CB -0.794 18.185 19.000 -0.035 0.000 0.804 23 A HN 0.870 nan 8.150 nan 0.000 0.453 24 S N -0.492 115.323 115.700 0.192 0.000 2.419 24 S HA -0.185 4.287 4.470 0.003 0.000 0.233 24 S C 1.596 176.255 174.600 0.099 0.000 1.016 24 S CA 1.139 59.435 58.200 0.160 0.000 0.974 24 S CB -0.384 62.946 63.200 0.216 0.000 0.786 24 S HN 0.528 nan 8.310 nan 0.000 0.492 25 Q N 0.135 119.987 119.800 0.087 0.000 2.508 25 Q HA 0.113 4.454 4.340 0.003 0.000 0.214 25 Q C 0.654 176.416 176.000 -0.396 0.000 0.979 25 Q CA 0.865 56.569 55.803 -0.165 0.000 0.911 25 Q CB -0.488 28.087 28.738 -0.271 0.000 0.969 25 Q HN 0.778 nan 8.270 nan 0.000 0.504 26 F N -1.568 118.395 119.950 0.022 0.000 2.746 26 F HA 0.419 4.947 4.527 0.002 0.000 0.313 26 F C 1.233 177.051 175.800 0.030 0.000 1.095 26 F CA 0.313 58.331 58.000 0.029 0.000 1.224 26 F CB 1.029 40.054 39.000 0.042 0.000 1.060 26 F HN -0.003 nan 8.300 nan 0.000 0.584 27 G N -0.133 108.765 108.800 0.164 0.000 2.323 27 G HA2 0.228 4.189 3.960 0.003 0.000 0.291 27 G HA3 0.228 4.189 3.960 0.003 0.000 0.291 27 G C -1.576 173.351 174.900 0.045 0.000 1.278 27 G CA -1.073 44.089 45.100 0.104 0.000 0.860 27 G HN -0.031 nan 8.290 nan 0.000 0.504 28 E N -0.509 119.705 120.200 0.023 0.000 2.344 28 E HA 0.447 4.799 4.350 0.003 0.000 0.270 28 E C -0.470 175.972 176.600 -0.264 0.000 1.021 28 E CA -0.291 56.039 56.400 -0.117 0.000 0.887 28 E CB 2.082 31.778 29.700 -0.006 0.000 0.997 28 E HN 0.274 nan 8.360 nan 0.000 0.429 29 V N 4.464 124.101 119.914 -0.461 0.000 2.555 29 V HA 0.417 4.539 4.120 0.003 0.000 0.302 29 V C -0.861 174.716 176.094 -0.862 0.000 1.038 29 V CA -0.663 61.380 62.300 -0.428 0.000 0.887 29 V CB 0.645 32.397 31.823 -0.119 0.000 0.991 29 V HN 0.505 nan 8.190 nan 0.000 0.434 30 F N 3.089 122.880 119.950 -0.264 0.000 2.551 30 F HA 0.734 5.263 4.527 0.002 0.000 0.316 30 F C -0.105 175.485 175.800 -0.351 0.000 1.089 30 F CA -0.930 56.732 58.000 -0.563 0.000 0.915 30 F CB 2.066 40.381 39.000 -1.141 0.000 1.186 30 F HN 0.143 nan 8.300 nan 0.000 0.456 31 V N 1.986 121.848 119.914 -0.088 0.000 2.628 31 V HA 0.884 5.006 4.120 0.003 0.000 0.306 31 V C -0.644 175.602 176.094 0.253 0.000 1.045 31 V CA -0.898 61.379 62.300 -0.038 0.000 0.905 31 V CB 1.726 33.369 31.823 -0.301 0.000 0.997 31 V HN 0.902 nan 8.190 nan 0.000 0.436 32 A N 3.315 126.216 122.820 0.135 0.000 2.684 32 A HA 0.878 5.200 4.320 0.003 0.000 0.289 32 A C -0.431 177.155 177.584 0.003 0.000 1.139 32 A CA 0.116 52.248 52.037 0.158 0.000 0.793 32 A CB 0.965 20.077 19.000 0.187 0.000 1.334 32 A HN 1.366 nan 8.150 nan 0.000 0.408 33 A N 3.117 125.900 122.820 -0.062 0.000 2.386 33 A HA 1.019 5.341 4.320 0.003 0.000 0.308 33 A C -3.081 174.455 177.584 -0.080 0.000 1.128 33 A CA -2.051 49.919 52.037 -0.112 0.000 0.789 33 A CB 1.013 19.880 19.000 -0.222 0.000 1.325 33 A HN 0.443 nan 8.150 nan 0.000 0.437 34 P HA 0.123 nan 4.420 nan 0.000 0.272 34 P C -0.311 176.966 177.300 -0.039 0.000 1.240 34 P CA 0.019 63.103 63.100 -0.026 0.000 0.791 34 P CB 0.619 32.316 31.700 -0.006 0.000 0.978 35 D N -1.309 119.100 120.400 0.014 0.000 2.183 35 D HA -0.050 4.591 4.640 0.003 0.000 0.205 35 D C 0.911 177.266 176.300 0.091 0.000 0.962 35 D CA 1.190 55.218 54.000 0.047 0.000 0.849 35 D CB -1.263 39.608 40.800 0.118 0.000 0.978 35 D HN 0.265 nan 8.370 nan 0.000 0.488 46 T N 1.673 116.226 114.554 -0.001 0.000 3.054 46 T HA 0.371 4.723 4.350 0.003 0.000 0.255 46 T C 0.789 175.543 174.700 0.090 0.000 1.035 46 T CA 0.232 62.367 62.100 0.059 0.000 0.941 46 T CB -0.150 68.744 68.868 0.042 0.000 1.026 46 T HN 0.659 nan 8.240 nan 0.000 0.533 47 I N 0.677 121.295 120.570 0.080 0.000 2.764 47 I HA 0.696 4.868 4.170 0.003 0.000 0.294 47 I C 0.454 176.677 176.117 0.176 0.000 1.045 47 I CA -1.509 59.844 61.300 0.088 0.000 1.340 47 I CB -0.151 37.882 38.000 0.055 0.000 1.436 47 I HN 0.037 nan 8.210 nan 0.000 0.567 48 A N 5.678 128.563 122.820 0.109 0.000 2.561 48 A HA 0.258 4.579 4.320 0.003 0.000 0.234 48 A C 0.158 177.827 177.584 0.141 0.000 1.055 48 A CA 0.322 52.402 52.037 0.071 0.000 0.756 48 A CB -0.407 18.595 19.000 0.004 0.000 0.986 48 A HN 1.097 nan 8.150 nan 0.000 0.505 49 H N 1.199 120.260 119.070 -0.016 0.000 3.038 49 H HA 0.581 5.138 4.556 0.003 0.000 0.362 49 H C -3.117 172.195 175.328 -0.027 0.000 1.167 49 H CA -1.956 54.083 56.048 -0.015 0.000 1.197 49 H CB 0.428 30.185 29.762 -0.008 0.000 1.840 49 H HN 0.576 nan 8.280 nan 0.000 0.540 50 P HA 0.291 nan 4.420 nan 0.000 0.271 50 P C -0.608 176.676 177.300 -0.025 0.000 1.216 50 P CA -0.462 62.610 63.100 -0.047 0.000 0.776 50 P CB 1.552 33.249 31.700 -0.005 0.000 0.881 51 V N 3.536 123.400 119.914 -0.083 0.000 2.711 51 V HA 0.293 4.415 4.120 0.003 0.000 0.304 51 V C 0.081 176.105 176.094 -0.117 0.000 1.097 51 V CA -0.722 61.536 62.300 -0.070 0.000 0.906 51 V CB 2.107 33.868 31.823 -0.103 0.000 1.015 51 V HN 0.531 nan 8.190 nan 0.000 0.427 52 R N 2.339 122.774 120.500 -0.110 0.000 2.536 52 R HA 0.913 5.255 4.340 0.003 0.000 0.279 52 R C -0.335 175.732 176.300 -0.388 0.000 1.001 52 R CA -0.045 55.916 56.100 -0.232 0.000 1.027 52 R CB 1.842 32.062 30.300 -0.132 0.000 1.096 52 R HN 0.977 nan 8.270 nan 0.000 0.502 53 A N 1.945 124.379 122.820 -0.643 0.000 2.491 53 A HA 0.557 4.879 4.320 0.003 0.000 0.293 53 A C -1.849 175.404 177.584 -0.550 0.000 1.047 53 A CA -0.674 51.069 52.037 -0.490 0.000 0.735 53 A CB 0.774 19.649 19.000 -0.208 0.000 1.281 53 A HN 0.585 nan 8.150 nan 0.000 0.398 54 Y N 1.281 121.725 120.300 0.239 0.000 2.446 54 Y HA 0.580 5.132 4.550 0.004 0.000 0.345 54 Y C -2.410 173.549 175.900 0.098 0.000 0.984 54 Y CA -2.678 55.533 58.100 0.185 0.000 1.058 54 Y CB 1.254 39.793 38.460 0.132 0.000 1.220 54 Y HN 0.444 nan 8.280 nan 0.000 0.455 55 P HA -0.002 nan 4.420 nan 0.000 0.267 55 P C -0.976 176.356 177.300 0.054 0.000 1.201 55 P CA 0.558 63.458 63.100 -0.334 0.000 0.775 55 P CB 0.339 31.896 31.700 -0.237 0.000 0.854 56 H N 1.049 120.097 119.070 -0.036 0.000 2.865 56 H HA 0.422 4.979 4.556 0.003 0.000 0.362 56 H C -2.594 172.816 175.328 0.137 0.000 1.114 56 H CA -1.996 54.110 56.048 0.097 0.000 1.208 56 H CB 1.415 31.270 29.762 0.156 0.000 1.727 56 H HN 0.245 nan 8.280 nan 0.000 0.534 57 P HA 0.145 nan 4.420 nan 0.000 0.280 57 P C -0.787 176.496 177.300 -0.027 0.000 1.244 57 P CA -0.487 62.567 63.100 -0.077 0.000 0.784 57 P CB 1.331 32.931 31.700 -0.167 0.000 0.913 58 S N 3.605 119.343 115.700 0.064 0.000 2.616 58 S HA 0.627 5.099 4.470 0.003 0.000 0.277 58 S C -1.590 172.858 174.600 -0.253 0.000 1.234 58 S CA -0.960 57.148 58.200 -0.154 0.000 1.028 58 S CB 0.112 63.401 63.200 0.148 0.000 0.988 58 S HN 0.418 nan 8.310 nan 0.000 0.522 64 H N 1.126 119.906 119.070 -0.484 0.000 2.504 64 H HA 0.704 5.262 4.556 0.003 0.000 0.322 64 H C -1.204 173.894 175.328 -0.383 0.000 1.055 64 H CA -0.482 55.342 56.048 -0.373 0.000 1.231 64 H CB 0.311 29.976 29.762 -0.162 0.000 1.417 64 H HN 0.176 nan 8.280 nan 0.000 0.472 65 F N 5.086 124.721 119.950 -0.526 0.000 2.469 65 F HA 0.448 4.976 4.527 0.002 0.000 0.332 65 F C -2.237 173.257 175.800 -0.510 0.000 1.103 65 F CA -3.190 54.554 58.000 -0.426 0.000 0.979 65 F CB 0.995 39.879 39.000 -0.193 0.000 1.137 65 F HN 0.481 nan 8.300 nan 0.000 0.463 66 P HA 0.388 nan 4.420 nan 0.000 0.268 66 P C -0.986 176.454 177.300 0.235 0.000 1.205 66 P CA 0.057 63.227 63.100 0.117 0.000 0.771 66 P CB 0.895 32.772 31.700 0.294 0.000 0.858 67 A N 2.576 125.641 122.820 0.409 0.000 2.594 67 A HA 0.741 5.063 4.320 0.003 0.000 0.295 67 A C -1.976 175.890 177.584 0.469 0.000 1.071 67 A CA -0.366 51.978 52.037 0.512 0.000 0.685 67 A CB 1.069 20.348 19.000 0.464 0.000 1.285 67 A HN 0.376 nan 8.150 nan 0.000 0.405 68 Y N 0.363 120.864 120.300 0.336 0.000 2.524 68 Y HA 0.605 5.157 4.550 0.003 0.000 0.347 68 Y C 0.501 176.451 175.900 0.083 0.000 1.005 68 Y CA -0.673 57.554 58.100 0.211 0.000 1.025 68 Y CB 1.974 40.492 38.460 0.097 0.000 1.275 68 Y HN 0.830 nan 8.280 nan 0.000 0.460 69 R N 1.068 121.691 120.500 0.205 0.000 2.428 69 R HA 0.865 5.206 4.340 0.003 0.000 0.294 69 R C -1.654 174.703 176.300 0.096 0.000 1.000 69 R CA -0.880 55.251 56.100 0.052 0.000 0.960 69 R CB 1.368 31.672 30.300 0.006 0.000 1.076 69 R HN 0.360 nan 8.270 nan 0.000 0.475 70 V N 3.004 122.940 119.914 0.037 0.000 2.487 70 V HA 0.335 4.456 4.120 0.003 0.000 0.298 70 V C 0.350 176.460 176.094 0.026 0.000 1.028 70 V CA -0.989 61.312 62.300 0.002 0.000 0.860 70 V CB 1.762 33.575 31.823 -0.016 0.000 0.991 70 V HN 0.756 nan 8.190 nan 0.000 0.427 71 R N 3.418 123.933 120.500 0.026 0.000 4.496 71 R HA 0.522 4.864 4.340 0.003 0.000 0.211 71 R C 0.478 176.806 176.300 0.047 0.000 1.738 71 R CA 0.032 56.173 56.100 0.068 0.000 1.528 71 R CB 0.326 30.695 30.300 0.113 0.000 1.414 71 R HN 0.885 nan 8.270 nan 0.000 0.812 72 G N -0.323 108.501 108.800 0.040 0.000 2.619 72 G HA2 0.179 4.141 3.960 0.003 0.000 0.305 72 G HA3 0.179 4.141 3.960 0.003 0.000 0.305 72 G C -0.511 174.413 174.900 0.040 0.000 1.330 72 G CA -0.620 44.509 45.100 0.049 0.000 0.789 72 G HN 0.162 nan 8.290 nan 0.000 0.487 73 T N -1.356 113.225 114.554 0.046 0.000 2.788 73 T HA 0.453 4.804 4.350 0.003 0.000 0.287 73 T C -1.507 173.212 174.700 0.031 0.000 1.007 73 T CA -0.866 61.254 62.100 0.033 0.000 1.005 73 T CB 1.768 70.653 68.868 0.029 0.000 1.012 73 T HN 0.095 nan 8.240 nan 0.000 0.530 74 P HA -0.081 nan 4.420 nan 0.000 0.216 74 P C 1.728 179.047 177.300 0.030 0.000 1.153 74 P CA 1.777 64.888 63.100 0.017 0.000 0.858 74 P CB -0.358 31.350 31.700 0.012 0.000 0.789 75 A N -0.025 122.816 122.820 0.034 0.000 1.865 75 A HA -0.266 4.056 4.320 0.003 0.000 0.217 75 A C 2.050 179.687 177.584 0.088 0.000 1.191 75 A CA 2.304 54.368 52.037 0.046 0.000 0.623 75 A CB -1.583 17.436 19.000 0.032 0.000 0.826 75 A HN 0.110 nan 8.150 nan 0.000 0.444 76 D N -0.292 120.164 120.400 0.093 0.000 2.133 76 D HA -0.168 4.473 4.640 0.003 0.000 0.195 76 D C 2.072 178.392 176.300 0.033 0.000 0.997 76 D CA 1.622 55.671 54.000 0.082 0.000 0.840 76 D CB -0.784 40.070 40.800 0.090 0.000 0.947 76 D HN 0.483 nan 8.370 nan 0.000 0.452 77 C N 0.241 119.558 119.300 0.027 0.000 2.413 77 C HA -0.097 4.364 4.460 0.003 0.000 0.276 77 C C 2.973 177.985 174.990 0.036 0.000 1.248 77 C CA 0.202 59.226 59.018 0.011 0.000 1.742 77 C CB -0.914 26.834 27.740 0.013 0.000 2.017 77 C HN 0.183 nan 8.230 nan 0.000 0.481 78 V N 1.408 121.369 119.914 0.080 0.000 2.295 78 V HA -0.213 3.908 4.120 0.003 0.000 0.246 78 V C 2.745 178.934 176.094 0.158 0.000 1.049 78 V CA 2.284 64.665 62.300 0.135 0.000 1.024 78 V CB -1.325 30.600 31.823 0.169 0.000 0.648 78 V HN 0.600 nan 8.190 nan 0.000 0.447 79 A N -0.253 122.684 122.820 0.194 0.000 1.902 79 A HA -0.143 4.178 4.320 0.003 0.000 0.217 79 A C 2.207 179.757 177.584 -0.057 0.000 1.181 79 A CA 1.800 53.885 52.037 0.080 0.000 0.623 79 A CB -0.507 18.555 19.000 0.104 0.000 0.818 79 A HN 0.494 nan 8.150 nan 0.000 0.443 80 L N -1.007 120.166 121.223 -0.083 0.000 2.109 80 L HA -0.066 4.275 4.340 0.003 0.000 0.207 80 L C 2.865 179.603 176.870 -0.220 0.000 1.086 80 L CA 1.076 55.806 54.840 -0.184 0.000 0.760 80 L CB -1.187 40.731 42.059 -0.235 0.000 0.910 80 L HN 0.501 nan 8.230 nan 0.000 0.437 81 G N 0.894 109.616 108.800 -0.129 0.000 2.491 81 G HA2 -0.249 3.713 3.960 0.003 0.000 0.218 81 G HA3 -0.249 3.713 3.960 0.003 0.000 0.218 81 G C 1.617 176.469 174.900 -0.079 0.000 1.180 81 G CA 0.681 45.734 45.100 -0.078 0.000 0.774 81 G HN 0.250 nan 8.290 nan 0.000 0.562 82 L N -0.245 120.956 121.223 -0.037 0.000 2.191 82 L HA -0.115 4.226 4.340 0.003 0.000 0.212 82 L C 2.658 179.443 176.870 -0.141 0.000 1.103 82 L CA 1.268 56.065 54.840 -0.072 0.000 0.769 82 L CB -0.552 41.448 42.059 -0.098 0.000 0.908 82 L HN 0.344 nan 8.230 nan 0.000 0.438 83 H N 0.817 119.734 119.070 -0.255 0.000 2.372 83 H HA -0.038 4.519 4.556 0.002 0.000 0.301 83 H C 2.147 177.276 175.328 -0.330 0.000 1.065 83 H CA 1.339 57.225 56.048 -0.270 0.000 1.364 83 H CB 0.248 29.851 29.762 -0.265 0.000 1.406 83 H HN 0.296 nan 8.280 nan 0.000 0.521 84 L N -0.600 120.412 121.223 -0.351 0.000 2.341 84 L HA -0.003 4.338 4.340 0.003 0.000 0.214 84 L C 1.190 177.654 176.870 -0.677 0.000 1.115 84 L CA 0.587 55.049 54.840 -0.631 0.000 0.820 84 L CB -0.060 41.297 42.059 -1.170 0.000 0.944 84 L HN 0.141 nan 8.230 nan 0.000 0.452 85 F N -0.617 119.155 119.950 -0.297 0.000 2.729 85 F HA 0.312 4.841 4.527 0.003 0.000 0.315 85 F C 1.597 177.121 175.800 -0.461 0.000 1.102 85 F CA -0.770 56.934 58.000 -0.492 0.000 1.204 85 F CB 0.143 38.702 39.000 -0.735 0.000 1.052 85 F HN -0.069 nan 8.300 nan 0.000 0.551 86 G N 3.751 112.439 108.800 -0.186 0.000 2.168 86 G HA2 0.131 4.092 3.960 0.003 0.000 0.240 86 G HA3 0.131 4.092 3.960 0.003 0.000 0.240 86 G C -2.248 172.567 174.900 -0.142 0.000 1.080 86 G CA -0.309 44.690 45.100 -0.167 0.000 0.877 86 G HN 0.100 nan 8.290 nan 0.000 0.446 87 P HA 0.708 nan 4.420 nan 0.000 0.295 87 P C -1.155 176.123 177.300 -0.037 0.000 1.303 87 P CA -0.786 62.269 63.100 -0.075 0.000 0.907 87 P CB 2.455 34.121 31.700 -0.056 0.000 1.322 88 V N 0.279 120.189 119.914 -0.006 0.000 3.007 88 V HA 0.245 4.366 4.120 0.003 0.000 0.311 88 V C 0.462 176.577 176.094 0.035 0.000 1.120 88 V CA -0.310 62.015 62.300 0.041 0.000 0.980 88 V CB 2.171 34.034 31.823 0.066 0.000 1.033 88 V HN 0.564 nan 8.190 nan 0.000 0.429 89 D N 1.311 121.743 120.400 0.054 0.000 2.355 89 D HA 0.206 4.848 4.640 0.003 0.000 0.206 89 D C -0.218 176.090 176.300 0.015 0.000 1.010 89 D CA 0.700 54.720 54.000 0.033 0.000 0.875 89 D CB 1.552 42.385 40.800 0.056 0.000 0.966 89 D HN 0.191 nan 8.370 nan 0.000 0.512 90 L N 0.697 121.945 121.223 0.042 0.000 2.482 90 L HA 0.326 4.667 4.340 0.003 0.000 0.263 90 L C -1.647 175.259 176.870 0.061 0.000 0.957 90 L CA -0.733 54.127 54.840 0.033 0.000 0.836 90 L CB 2.463 44.566 42.059 0.074 0.000 1.324 90 L HN -0.369 nan 8.230 nan 0.000 0.406 91 V N 5.653 125.604 119.914 0.061 0.000 2.384 91 V HA 0.532 4.654 4.120 0.003 0.000 0.287 91 V C -0.361 175.794 176.094 0.101 0.000 1.020 91 V CA -0.451 61.896 62.300 0.078 0.000 0.850 91 V CB 1.519 33.392 31.823 0.083 0.000 0.987 91 V HN 0.579 nan 8.190 nan 0.000 0.436 92 L N 3.902 125.169 121.223 0.072 0.000 2.333 92 L HA 0.612 4.953 4.340 0.003 0.000 0.280 92 L C 0.002 176.900 176.870 0.047 0.000 1.004 92 L CA -0.201 54.692 54.840 0.089 0.000 0.820 92 L CB 1.981 44.025 42.059 -0.026 0.000 1.247 92 L HN 0.621 nan 8.230 nan 0.000 0.416 93 S N 1.831 117.602 115.700 0.119 0.000 2.478 93 S HA 0.918 5.390 4.470 0.003 0.000 0.312 93 S C -0.029 174.631 174.600 0.101 0.000 1.094 93 S CA 0.329 58.569 58.200 0.067 0.000 1.081 93 S CB 1.331 64.570 63.200 0.065 0.000 1.007 93 S HN 1.004 nan 8.310 nan 0.000 0.475 94 G N 2.350 111.155 108.800 0.008 0.000 2.270 94 G HA2 -0.002 3.959 3.960 0.003 0.000 0.268 94 G HA3 -0.002 3.959 3.960 0.003 0.000 0.268 94 G C -1.268 173.577 174.900 -0.091 0.000 1.312 94 G CA -0.373 44.741 45.100 0.025 0.000 1.050 94 G HN 0.986 nan 8.290 nan 0.000 0.474 95 V N 1.793 121.665 119.914 -0.070 0.000 2.446 95 V HA 0.322 4.443 4.120 0.003 0.000 0.276 95 V C 0.861 177.021 176.094 0.110 0.000 1.030 95 V CA 0.074 62.434 62.300 0.100 0.000 1.033 95 V CB 0.765 32.717 31.823 0.215 0.000 0.993 95 V HN 0.771 nan 8.190 nan 0.000 0.477 96 N N 5.019 123.791 118.700 0.120 0.000 2.497 96 N HA 0.135 4.876 4.740 0.003 0.000 0.268 96 N C -0.410 175.171 175.510 0.118 0.000 1.171 96 N CA -0.054 53.051 53.050 0.092 0.000 0.948 96 N CB 0.529 39.058 38.487 0.069 0.000 1.069 96 N HN 0.619 nan 8.380 nan 0.000 0.460 97 L N 3.456 124.746 121.223 0.113 0.000 2.375 97 L HA 0.511 4.853 4.340 0.003 0.000 0.276 97 L C 0.811 177.726 176.870 0.075 0.000 1.162 97 L CA -0.397 54.516 54.840 0.121 0.000 0.991 97 L CB -0.405 41.737 42.059 0.138 0.000 1.315 97 L HN 0.796 nan 8.230 nan 0.000 0.431 98 G N 0.713 109.548 108.800 0.058 0.000 2.337 98 G HA2 0.120 4.082 3.960 0.003 0.000 0.310 98 G HA3 0.120 4.082 3.960 0.003 0.000 0.310 98 G C -0.836 174.077 174.900 0.021 0.000 1.534 98 G CA -0.351 44.769 45.100 0.034 0.000 0.982 98 G HN 0.425 nan 8.290 nan 0.000 0.672 99 S N -0.006 115.696 115.700 0.003 0.000 2.645 99 S HA 0.733 5.205 4.470 0.003 0.000 0.266 99 S C 0.036 174.624 174.600 -0.020 0.000 1.258 99 S CA -0.538 57.654 58.200 -0.014 0.000 0.990 99 S CB 1.642 64.826 63.200 -0.026 0.000 0.967 99 S HN 0.698 nan 8.310 nan 0.000 0.556 100 N N 0.950 119.627 118.700 -0.037 0.000 2.716 100 N HA 0.348 5.090 4.740 0.003 0.000 0.245 100 N C -1.553 173.918 175.510 -0.066 0.000 1.495 100 N CA -0.111 52.909 53.050 -0.050 0.000 0.759 100 N CB 0.652 39.118 38.487 -0.035 0.000 1.261 100 N HN 0.558 nan 8.380 nan 0.000 0.515 101 L N -0.658 120.519 121.223 -0.076 0.000 2.313 101 L HA 0.661 5.003 4.340 0.003 0.000 0.268 101 L C 1.692 178.525 176.870 -0.062 0.000 1.010 101 L CA -0.525 54.282 54.840 -0.054 0.000 0.814 101 L CB 1.160 43.204 42.059 -0.025 0.000 1.304 101 L HN 0.393 nan 8.230 nan 0.000 0.441 102 G N 0.742 109.547 108.800 0.009 0.000 2.685 102 G HA2 -0.426 3.536 3.960 0.003 0.000 0.357 102 G HA3 -0.426 3.536 3.960 0.003 0.000 0.357 102 G C 1.117 176.070 174.900 0.088 0.000 1.272 102 G CA 1.057 46.206 45.100 0.081 0.000 0.972 102 G HN 1.037 nan 8.290 nan 0.000 0.550 103 H N 1.316 120.477 119.070 0.152 0.000 2.426 103 H HA -0.050 4.507 4.556 0.003 0.000 0.298 103 H C 2.198 177.625 175.328 0.165 0.000 1.107 103 H CA 1.974 58.120 56.048 0.162 0.000 1.298 103 H CB -0.616 29.163 29.762 0.028 0.000 1.377 103 H HN 0.768 nan 8.280 nan 0.000 0.519 104 E N 0.750 120.557 120.200 -0.655 0.000 2.267 104 E HA -0.088 4.264 4.350 0.003 0.000 0.197 104 E C 2.370 178.924 176.600 -0.077 0.000 0.998 104 E CA 0.879 57.062 56.400 -0.361 0.000 0.830 104 E CB -0.038 29.465 29.700 -0.330 0.000 0.751 104 E HN 0.567 nan 8.360 nan 0.000 0.491 105 I N -0.216 120.332 120.570 -0.038 0.000 2.226 105 I HA -0.256 3.915 4.170 0.003 0.000 0.245 105 I C 1.883 177.971 176.117 -0.048 0.000 1.100 105 I CA 1.106 62.377 61.300 -0.047 0.000 1.374 105 I CB -0.323 37.623 38.000 -0.089 0.000 1.057 105 I HN 0.231 nan 8.210 nan 0.000 0.413 106 W N 0.704 121.886 121.300 -0.197 0.000 2.290 106 W HA -0.260 4.402 4.660 0.002 0.000 0.311 106 W C 1.938 178.194 176.519 -0.439 0.000 1.238 106 W CA 1.722 58.861 57.345 -0.343 0.000 1.255 106 W CB -0.567 28.595 29.460 -0.496 0.000 1.145 106 W HN 0.289 nan 8.180 nan 0.000 0.506 107 H N -2.474 116.728 119.070 0.219 0.000 2.512 107 H HA 0.249 4.807 4.556 0.003 0.000 0.276 107 H C 0.422 175.788 175.328 0.063 0.000 1.126 107 H CA -0.255 55.869 56.048 0.127 0.000 1.060 107 H CB 0.381 30.212 29.762 0.115 0.000 1.646 107 H HN -0.238 nan 8.280 nan 0.000 0.571 108 S N 0.273 116.030 115.700 0.094 0.000 2.531 108 S HA 0.125 4.597 4.470 0.003 0.000 0.279 108 S C 1.667 176.296 174.600 0.047 0.000 1.305 108 S CA -0.037 58.196 58.200 0.055 0.000 1.058 108 S CB 0.851 64.057 63.200 0.010 0.000 0.899 108 S HN 0.585 nan 8.310 nan 0.000 0.493 109 G N 3.282 112.110 108.800 0.047 0.000 2.396 109 G HA2 -0.098 3.863 3.960 0.003 0.000 0.214 109 G HA3 -0.098 3.863 3.960 0.003 0.000 0.214 109 G C 1.315 176.228 174.900 0.023 0.000 1.166 109 G CA 0.951 46.073 45.100 0.036 0.000 0.793 109 G HN 0.720 nan 8.290 nan 0.000 0.533 110 T N 1.088 115.657 114.554 0.024 0.000 2.746 110 T HA -0.119 4.232 4.350 0.003 0.000 0.267 110 T C 2.472 177.183 174.700 0.019 0.000 1.039 110 T CA 1.259 63.374 62.100 0.025 0.000 1.142 110 T CB -0.243 68.646 68.868 0.036 0.000 0.866 110 T HN 0.045 nan 8.240 nan 0.000 0.444 111 V N 1.417 121.333 119.914 0.003 0.000 2.626 111 V HA -0.076 4.046 4.120 0.003 0.000 0.252 111 V C 2.752 178.831 176.094 -0.024 0.000 1.067 111 V CA 1.348 63.636 62.300 -0.020 0.000 1.081 111 V CB -1.014 30.780 31.823 -0.048 0.000 0.686 111 V HN 0.522 nan 8.190 nan 0.000 0.468 112 A N 0.009 122.822 122.820 -0.011 0.000 1.929 112 A HA -0.008 4.314 4.320 0.003 0.000 0.216 112 A C 2.428 180.000 177.584 -0.019 0.000 1.176 112 A CA 1.684 53.711 52.037 -0.017 0.000 0.628 112 A CB -0.582 18.420 19.000 0.002 0.000 0.816 112 A HN 0.525 nan 8.150 nan 0.000 0.444 113 A N 0.078 122.897 122.820 -0.002 0.000 1.877 113 A HA 0.146 4.467 4.320 0.003 0.000 0.216 113 A C 2.503 180.091 177.584 0.007 0.000 1.186 113 A CA 2.102 54.142 52.037 0.005 0.000 0.620 113 A CB -1.027 17.983 19.000 0.017 0.000 0.822 113 A HN 1.026 nan 8.150 nan 0.000 0.443 114 A N -0.286 122.545 122.820 0.018 0.000 1.933 114 A HA -0.163 4.158 4.320 0.003 0.000 0.218 114 A C 2.125 179.721 177.584 0.020 0.000 1.175 114 A CA 2.031 54.089 52.037 0.035 0.000 0.628 114 A CB -0.449 18.579 19.000 0.047 0.000 0.814 114 A HN 0.569 nan 8.150 nan 0.000 0.444 115 K N -0.831 119.558 120.400 -0.018 0.000 2.097 115 K HA -0.239 4.083 4.320 0.003 0.000 0.206 115 K C 2.247 178.815 176.600 -0.053 0.000 1.049 115 K CA 1.701 57.974 56.287 -0.023 0.000 0.933 115 K CB -0.136 32.325 32.500 -0.064 0.000 0.717 115 K HN 0.403 nan 8.250 nan 0.000 0.442 116 Q N 0.187 119.913 119.800 -0.124 0.000 2.084 116 Q HA -0.088 4.253 4.340 0.003 0.000 0.202 116 Q C 1.838 177.602 176.000 -0.393 0.000 0.978 116 Q CA 2.200 57.813 55.803 -0.316 0.000 0.844 116 Q CB -0.732 27.869 28.738 -0.229 0.000 0.898 116 Q HN 0.442 nan 8.270 nan 0.000 0.426 117 G N -0.980 107.766 108.800 -0.090 0.000 2.421 117 G HA2 -0.308 3.654 3.960 0.003 0.000 0.216 117 G HA3 -0.308 3.654 3.960 0.003 0.000 0.216 117 G C 1.282 176.200 174.900 0.029 0.000 1.171 117 G CA 0.835 45.965 45.100 0.049 0.000 0.775 117 G HN 0.489 nan 8.290 nan 0.000 0.543 118 Y N 0.982 121.223 120.300 -0.099 0.000 2.224 118 Y HA 0.031 4.583 4.550 0.003 0.000 0.289 118 Y C 2.490 178.333 175.900 -0.094 0.000 1.146 118 Y CA 1.104 59.150 58.100 -0.090 0.000 1.182 118 Y CB -0.082 38.327 38.460 -0.085 0.000 0.983 118 Y HN 0.101 nan 8.280 nan 0.000 0.524 119 L N -1.306 119.832 121.223 -0.141 0.000 2.465 119 L HA -0.140 4.201 4.340 0.003 0.000 0.224 119 L C 1.336 178.131 176.870 -0.126 0.000 1.145 119 L CA 0.749 55.471 54.840 -0.196 0.000 0.834 119 L CB -0.405 41.499 42.059 -0.257 0.000 0.944 119 L HN 0.209 nan 8.230 nan 0.000 0.451 120 F N -0.641 119.255 119.950 -0.091 0.000 2.693 120 F HA 0.220 4.749 4.527 0.003 0.000 0.303 120 F C 1.625 177.346 175.800 -0.132 0.000 1.097 120 F CA 0.089 58.037 58.000 -0.087 0.000 1.330 120 F CB 0.445 39.411 39.000 -0.056 0.000 1.067 120 F HN 0.192 nan 8.300 nan 0.000 0.565 121 G N 1.507 110.268 108.800 -0.065 0.000 2.136 121 G HA2 -0.271 3.691 3.960 0.003 0.000 0.242 121 G HA3 -0.271 3.691 3.960 0.003 0.000 0.242 121 G C -0.173 174.631 174.900 -0.160 0.000 0.989 121 G CA -0.171 44.826 45.100 -0.172 0.000 0.682 121 G HN 0.274 nan 8.290 nan 0.000 0.522 122 L N 0.063 121.211 121.223 -0.124 0.000 2.313 122 L HA 0.723 5.065 4.340 0.003 0.000 0.268 122 L C 0.739 177.531 176.870 -0.130 0.000 1.010 122 L CA -1.110 53.672 54.840 -0.096 0.000 0.814 122 L CB 1.801 43.852 42.059 -0.013 0.000 1.304 122 L HN 0.082 nan 8.230 nan 0.000 0.441 123 S N 0.446 115.997 115.700 -0.248 0.000 2.592 123 S HA 0.724 5.195 4.470 0.003 0.000 0.271 123 S C -0.128 174.279 174.600 -0.321 0.000 1.326 123 S CA -0.468 57.380 58.200 -0.585 0.000 1.024 123 S CB 1.475 63.872 63.200 -1.338 0.000 0.921 123 S HN 0.717 nan 8.310 nan 0.000 0.527 124 A N 0.693 123.390 122.820 -0.204 0.000 2.612 124 A HA 0.862 5.183 4.320 0.003 0.000 0.293 124 A C -1.276 176.471 177.584 0.271 0.000 1.075 124 A CA -0.485 51.607 52.037 0.091 0.000 0.680 124 A CB 1.196 20.256 19.000 0.100 0.000 1.279 124 A HN 1.244 nan 8.150 nan 0.000 0.411 125 A N -0.151 122.838 122.820 0.281 0.000 2.549 125 A HA 0.947 5.268 4.320 0.003 0.000 0.297 125 A C -0.413 177.302 177.584 0.218 0.000 1.061 125 A CA 0.072 52.256 52.037 0.245 0.000 0.690 125 A CB 1.263 20.462 19.000 0.332 0.000 1.287 125 A HN 2.548 nan 8.150 nan 0.000 0.402 126 A N 0.713 123.559 122.820 0.043 0.000 2.337 126 A HA 0.865 5.187 4.320 0.003 0.000 0.329 126 A C -1.367 176.193 177.584 -0.041 0.000 1.146 126 A CA -0.324 51.766 52.037 0.088 0.000 0.800 126 A CB 0.410 19.418 19.000 0.012 0.000 1.220 126 A HN 0.820 nan 8.150 nan 0.000 0.472 127 F N 1.133 121.087 119.950 0.008 0.000 2.518 127 F HA 0.604 5.133 4.527 0.003 0.000 0.323 127 F C 0.476 176.288 175.800 0.021 0.000 1.129 127 F CA -0.026 57.983 58.000 0.015 0.000 0.920 127 F CB 2.557 41.575 39.000 0.030 0.000 1.160 127 F HN 0.502 nan 8.300 nan 0.000 0.440 128 S N 1.622 117.398 115.700 0.127 0.000 2.632 128 S HA 0.811 5.283 4.470 0.003 0.000 0.289 128 S C -1.425 173.216 174.600 0.067 0.000 1.115 128 S CA -0.913 57.342 58.200 0.092 0.000 0.889 128 S CB 2.491 65.709 63.200 0.030 0.000 1.116 128 S HN 0.500 nan 8.310 nan 0.000 0.486 129 V N 2.808 122.756 119.914 0.056 0.000 2.711 129 V HA 0.575 4.696 4.120 0.003 0.000 0.304 129 V C -2.726 173.363 176.094 -0.008 0.000 1.097 129 V CA -2.311 59.992 62.300 0.006 0.000 0.906 129 V CB 2.251 34.074 31.823 0.001 0.000 1.015 129 V HN 0.757 nan 8.190 nan 0.000 0.427 130 P HA 0.066 nan 4.420 nan 0.000 0.264 130 P C -0.391 176.893 177.300 -0.027 0.000 1.193 130 P CA 0.251 63.332 63.100 -0.032 0.000 0.763 130 P CB 1.702 33.371 31.700 -0.053 0.000 0.810 131 L N 4.482 125.701 121.223 -0.008 0.000 2.591 131 L HA 0.411 4.753 4.340 0.003 0.000 0.197 131 L C -0.221 176.646 176.870 -0.005 0.000 1.537 131 L CA 0.061 54.901 54.840 -0.000 0.000 3.045 131 L CB -1.391 40.682 42.059 0.024 0.000 2.859 131 L HN 0.299 nan 8.230 nan 0.000 0.957 132 N N 0.379 119.083 118.700 0.006 0.000 2.609 132 N HA 0.032 4.773 4.740 0.003 0.000 0.304 132 N C 0.181 175.689 175.510 -0.004 0.000 1.284 132 N CA 1.303 54.356 53.050 0.005 0.000 0.702 132 N CB -0.882 37.608 38.487 0.006 0.000 1.002 132 N HN 1.109 nan 8.380 nan 0.000 0.535 133 G N 1.065 109.865 108.800 -0.000 0.000 3.626 133 G HA2 -0.253 3.709 3.960 0.003 0.000 0.241 133 G HA3 -0.253 3.709 3.960 0.003 0.000 0.241 133 G C -0.313 174.583 174.900 -0.006 0.000 1.824 133 G CA 0.138 45.235 45.100 -0.005 0.000 1.511 133 G HN 0.717 nan 8.290 nan 0.000 0.600 134 E N 0.842 121.032 120.200 -0.016 0.000 2.231 134 E HA 0.527 4.879 4.350 0.003 0.000 0.277 134 E C 0.347 176.933 176.600 -0.022 0.000 0.999 134 E CA -0.315 56.072 56.400 -0.021 0.000 0.827 134 E CB 1.695 31.373 29.700 -0.036 0.000 1.101 134 E HN 0.932 nan 8.360 nan 0.000 0.393 135 V N 2.106 122.010 119.914 -0.016 0.000 2.481 135 V HA 0.530 4.651 4.120 0.003 0.000 0.286 135 V C -2.128 173.923 176.094 -0.071 0.000 1.042 135 V CA -1.965 60.327 62.300 -0.012 0.000 0.928 135 V CB 0.818 32.660 31.823 0.031 0.000 0.986 135 V HN 0.656 nan 8.190 nan 0.000 0.462 136 P HA 0.113 nan 4.420 nan 0.000 0.265 136 P C -0.900 176.149 177.300 -0.417 0.000 1.193 136 P CA 0.268 63.149 63.100 -0.365 0.000 0.765 136 P CB 0.785 32.118 31.700 -0.611 0.000 0.823 137 D N 2.314 122.518 120.400 -0.326 0.000 2.396 137 D HA 0.126 4.767 4.640 0.003 0.000 0.225 137 D C 0.271 176.443 176.300 -0.213 0.000 1.121 137 D CA -0.605 53.296 54.000 -0.164 0.000 0.853 137 D CB -0.043 40.720 40.800 -0.062 0.000 1.043 137 D HN 0.106 nan 8.370 nan 0.000 0.500 138 F N 2.439 122.432 119.950 0.072 0.000 2.558 138 F HA 0.113 4.641 4.527 0.003 0.000 0.298 138 F C 2.372 178.225 175.800 0.089 0.000 1.119 138 F CA 0.542 58.592 58.000 0.084 0.000 1.451 138 F CB -0.133 38.918 39.000 0.085 0.000 1.091 138 F HN 0.535 nan 8.300 nan 0.000 0.563 139 A N 0.077 123.025 122.820 0.214 0.000 1.929 139 A HA 0.057 4.379 4.320 0.003 0.000 0.216 139 A C 2.552 180.212 177.584 0.127 0.000 1.176 139 A CA 1.476 53.606 52.037 0.154 0.000 0.628 139 A CB -1.381 17.687 19.000 0.113 0.000 0.816 139 A HN 0.364 nan 8.150 nan 0.000 0.444 140 G N -0.293 108.570 108.800 0.106 0.000 2.408 140 G HA2 -0.074 3.887 3.960 0.003 0.000 0.217 140 G HA3 -0.074 3.887 3.960 0.003 0.000 0.217 140 G C 1.484 176.497 174.900 0.189 0.000 1.150 140 G CA 0.907 46.075 45.100 0.113 0.000 0.776 140 G HN 0.419 nan 8.290 nan 0.000 0.542 141 L N -0.302 121.027 121.223 0.176 0.000 2.240 141 L HA 0.120 4.462 4.340 0.003 0.000 0.211 141 L C 2.780 179.831 176.870 0.301 0.000 1.106 141 L CA 0.481 55.480 54.840 0.264 0.000 0.793 141 L CB -0.279 41.873 42.059 0.155 0.000 0.927 141 L HN 0.183 nan 8.230 nan 0.000 0.446 142 R N 0.875 121.516 120.500 0.235 0.000 2.140 142 R HA -0.216 4.125 4.340 0.003 0.000 0.250 142 R C -0.574 175.809 176.300 0.139 0.000 1.150 142 R CA 2.086 58.299 56.100 0.188 0.000 0.966 142 R CB -1.106 29.283 30.300 0.148 0.000 0.869 142 R HN 0.220 nan 8.270 nan 0.000 0.445 143 P HA -0.119 nan 4.420 nan 0.000 0.218 143 P C 0.184 177.422 177.300 -0.104 0.000 1.149 143 P CA 1.287 64.339 63.100 -0.079 0.000 0.817 143 P CB -0.131 31.440 31.700 -0.216 0.000 0.785 144 W N -1.102 120.259 121.300 0.101 0.000 2.518 144 W HA 0.074 4.735 4.660 0.002 0.000 0.273 144 W C 1.996 178.608 176.519 0.155 0.000 1.247 144 W CA 0.176 57.593 57.345 0.119 0.000 1.288 144 W CB -0.630 28.892 29.460 0.102 0.000 1.107 144 W HN -0.133 nan 8.180 nan 0.000 0.586 145 L N -0.317 121.118 121.223 0.353 0.000 2.072 145 L HA -0.181 4.161 4.340 0.003 0.000 0.205 145 L C 2.227 179.234 176.870 0.227 0.000 1.079 145 L CA 0.987 55.993 54.840 0.277 0.000 0.752 145 L CB -0.892 41.268 42.059 0.169 0.000 0.906 145 L HN 0.028 nan 8.230 nan 0.000 0.436 146 L N -0.816 120.537 121.223 0.216 0.000 2.017 146 L HA -0.199 4.143 4.340 0.003 0.000 0.208 146 L C 2.876 179.877 176.870 0.217 0.000 1.073 146 L CA 0.994 55.996 54.840 0.270 0.000 0.745 146 L CB -0.664 41.512 42.059 0.194 0.000 0.894 146 L HN 0.261 nan 8.230 nan 0.000 0.432 147 R N 0.071 120.646 120.500 0.125 0.000 2.096 147 R HA -0.124 4.218 4.340 0.003 0.000 0.235 147 R C 2.203 178.539 176.300 0.060 0.000 1.127 147 R CA 1.939 58.075 56.100 0.060 0.000 0.968 147 R CB -0.674 29.631 30.300 0.008 0.000 0.861 147 R HN 0.351 nan 8.270 nan 0.000 0.440 148 T N 1.556 116.223 114.554 0.188 0.000 2.737 148 T HA -0.071 4.281 4.350 0.003 0.000 0.265 148 T C 1.986 176.734 174.700 0.081 0.000 1.038 148 T CA 1.095 63.312 62.100 0.195 0.000 1.144 148 T CB -0.157 68.949 68.868 0.397 0.000 0.866 148 T HN 0.162 nan 8.240 nan 0.000 0.434 149 L N 0.568 121.818 121.223 0.044 0.000 2.083 149 L HA -0.092 4.250 4.340 0.003 0.000 0.209 149 L C 2.684 179.416 176.870 -0.231 0.000 1.083 149 L CA 1.306 56.030 54.840 -0.193 0.000 0.752 149 L CB -0.504 41.182 42.059 -0.621 0.000 0.899 149 L HN 0.306 nan 8.230 nan 0.000 0.433 150 E N -0.497 119.674 120.200 -0.049 0.000 2.038 150 E HA -0.203 4.149 4.350 0.003 0.000 0.195 150 E C 2.108 178.707 176.600 -0.002 0.000 1.000 150 E CA 1.989 58.442 56.400 0.089 0.000 0.803 150 E CB -0.129 29.661 29.700 0.151 0.000 0.750 150 E HN 0.412 nan 8.360 nan 0.000 0.448 151 T N 1.465 115.966 114.554 -0.088 0.000 2.652 151 T HA -0.163 4.188 4.350 0.003 0.000 0.267 151 T C 1.952 176.641 174.700 -0.019 0.000 1.039 151 T CA 1.122 63.150 62.100 -0.120 0.000 1.153 151 T CB -0.359 68.244 68.868 -0.441 0.000 0.863 151 T HN 0.079 nan 8.240 nan 0.000 0.428 152 L N 0.498 121.682 121.223 -0.065 0.000 2.079 152 L HA -0.059 4.283 4.340 0.003 0.000 0.210 152 L C 2.284 179.033 176.870 -0.201 0.000 1.081 152 L CA 1.076 55.803 54.840 -0.188 0.000 0.752 152 L CB -0.686 41.232 42.059 -0.234 0.000 0.896 152 L HN 0.250 nan 8.230 nan 0.000 0.433 153 L N -0.741 120.462 121.223 -0.034 0.000 2.622 153 L HA -0.076 4.265 4.340 0.003 0.000 0.233 153 L C 2.457 179.384 176.870 0.095 0.000 1.156 153 L CA 0.452 55.343 54.840 0.085 0.000 0.866 153 L CB -0.302 41.813 42.059 0.093 0.000 0.980 153 L HN 0.209 nan 8.230 nan 0.000 0.448 154 R N -0.435 120.096 120.500 0.052 0.000 2.112 154 R HA 0.117 4.459 4.340 0.003 0.000 0.216 154 R C 0.641 176.973 176.300 0.054 0.000 1.080 154 R CA -0.001 56.133 56.100 0.057 0.000 0.996 154 R CB -0.034 30.293 30.300 0.044 0.000 0.902 154 R HN 0.176 nan 8.270 nan 0.000 0.449 155 L N 2.136 123.371 121.223 0.019 0.000 2.581 155 L HA -0.103 4.238 4.340 0.003 0.000 0.299 155 L C 0.796 177.752 176.870 0.143 0.000 1.261 155 L CA 0.338 55.185 54.840 0.012 0.000 0.866 155 L CB -0.021 41.953 42.059 -0.142 0.000 1.113 155 L HN 0.280 nan 8.230 nan 0.000 0.514 156 E N 2.479 122.746 120.200 0.112 0.000 2.404 156 E HA 0.114 4.466 4.350 0.003 0.000 0.261 156 E C -0.573 176.169 176.600 0.236 0.000 1.074 156 E CA -0.326 56.153 56.400 0.132 0.000 0.917 156 E CB 0.670 30.415 29.700 0.074 0.000 0.965 156 E HN 0.410 nan 8.360 nan 0.000 0.433 157 R N 3.101 123.703 120.500 0.171 0.000 2.711 157 R HA 0.452 4.793 4.340 0.003 0.000 0.284 157 R C -2.067 174.271 176.300 0.063 0.000 0.968 157 R CA -1.814 54.365 56.100 0.132 0.000 0.924 157 R CB 1.143 31.493 30.300 0.083 0.000 1.162 157 R HN 0.533 nan 8.270 nan 0.000 0.465 158 P HA 0.287 nan 4.420 nan 0.000 0.279 158 P C -1.116 176.294 177.300 0.182 0.000 1.252 158 P CA -0.341 62.745 63.100 -0.023 0.000 0.811 158 P CB 0.596 32.218 31.700 -0.131 0.000 1.035 159 F N 0.029 120.140 119.950 0.269 0.000 2.631 159 F HA 0.733 5.261 4.527 0.003 0.000 0.328 159 F C -1.351 174.504 175.800 0.093 0.000 1.067 159 F CA -1.835 56.270 58.000 0.175 0.000 0.969 159 F CB 0.938 39.993 39.000 0.092 0.000 1.332 159 F HN 0.125 nan 8.300 nan 0.000 0.490 160 L N 2.724 124.033 121.223 0.143 0.000 2.518 160 L HA 0.744 5.086 4.340 0.003 0.000 0.262 160 L C -1.834 175.059 176.870 0.039 0.000 0.982 160 L CA -0.510 54.270 54.840 -0.100 0.000 0.873 160 L CB 1.318 42.903 42.059 -0.790 0.000 1.198 160 L HN 0.608 nan 8.230 nan 0.000 0.427 161 V N 3.599 123.609 119.914 0.160 0.000 2.769 161 V HA 0.598 4.720 4.120 0.003 0.000 0.312 161 V C -0.568 175.497 176.094 -0.048 0.000 1.061 161 V CA -0.739 61.600 62.300 0.065 0.000 0.931 161 V CB 2.176 34.055 31.823 0.094 0.000 1.010 161 V HN 0.759 nan 8.190 nan 0.000 0.433 162 N N 2.278 120.923 118.700 -0.091 0.000 2.446 162 N HA 0.573 5.315 4.740 0.003 0.000 0.265 162 N C -1.248 174.125 175.510 -0.229 0.000 0.975 162 N CA -0.166 52.794 53.050 -0.149 0.000 0.928 162 N CB 1.642 40.063 38.487 -0.110 0.000 1.160 162 N HN 0.424 nan 8.380 nan 0.000 0.495 163 V N 3.425 123.122 119.914 -0.361 0.000 2.555 163 V HA 0.516 4.638 4.120 0.003 0.000 0.302 163 V C -0.452 175.474 176.094 -0.281 0.000 1.038 163 V CA -0.826 61.218 62.300 -0.428 0.000 0.887 163 V CB 1.607 32.948 31.823 -0.804 0.000 0.991 163 V HN 0.681 nan 8.190 nan 0.000 0.434 164 N N 3.304 121.872 118.700 -0.221 0.000 2.258 164 N HA 0.802 5.544 4.740 0.003 0.000 0.299 164 N C -1.556 173.868 175.510 -0.143 0.000 1.047 164 N CA -0.503 52.464 53.050 -0.137 0.000 0.814 164 N CB 2.072 40.489 38.487 -0.118 0.000 1.413 164 N HN 0.483 nan 8.380 nan 0.000 0.478 165 L N 2.460 123.627 121.223 -0.093 0.000 2.362 165 L HA 0.657 4.998 4.340 0.003 0.000 0.275 165 L C -2.225 174.550 176.870 -0.159 0.000 0.998 165 L CA -1.699 53.062 54.840 -0.132 0.000 0.820 165 L CB 1.762 43.788 42.059 -0.054 0.000 1.270 165 L HN 0.407 nan 8.230 nan 0.000 0.415 166 P HA 0.180 nan 4.420 nan 0.000 0.274 166 P C 0.844 178.015 177.300 -0.215 0.000 1.246 166 P CA -0.491 62.478 63.100 -0.217 0.000 0.795 166 P CB 1.286 32.824 31.700 -0.270 0.000 1.006 167 L N 0.120 121.235 121.223 -0.180 0.000 2.081 167 L HA -0.130 4.212 4.340 0.003 0.000 0.212 167 L C 1.490 178.259 176.870 -0.169 0.000 1.080 167 L CA 1.749 56.488 54.840 -0.168 0.000 0.754 167 L CB -0.338 41.638 42.059 -0.138 0.000 0.893 167 L HN 0.396 nan 8.230 nan 0.000 0.433 168 R N -0.576 119.808 120.500 -0.192 0.000 2.547 168 R HA 0.278 4.619 4.340 0.003 0.000 0.280 168 R C -2.392 173.731 176.300 -0.296 0.000 1.630 168 R CA -1.699 54.297 56.100 -0.175 0.000 1.470 168 R CB 1.031 31.264 30.300 -0.112 0.000 1.178 168 R HN -0.044 nan 8.270 nan 0.000 0.591 169 P HA -0.026 nan 4.420 nan 0.000 0.269 169 P C -0.062 176.876 177.300 -0.603 0.000 1.215 169 P CA 0.020 62.561 63.100 -0.932 0.000 0.780 169 P CB 0.719 31.178 31.700 -2.067 0.000 0.898 170 K N 0.292 120.388 120.400 -0.508 0.000 2.554 170 K HA 0.491 4.813 4.320 0.003 0.000 0.211 170 K C 0.407 177.113 176.600 0.176 0.000 1.226 170 K CA -0.421 55.827 56.287 -0.065 0.000 1.025 170 K CB 0.692 33.074 32.500 -0.196 0.000 1.021 170 K HN 0.537 nan 8.250 nan 0.000 0.600 171 G N 0.886 109.754 108.800 0.113 0.000 2.441 171 G HA2 0.421 4.383 3.960 0.003 0.000 0.294 171 G HA3 0.421 4.383 3.960 0.003 0.000 0.294 171 G C -2.313 172.869 174.900 0.470 0.000 1.393 171 G CA -0.833 44.628 45.100 0.602 0.000 0.796 171 G HN 0.070 nan 8.290 nan 0.000 0.494 172 F N -0.640 119.445 119.950 0.225 0.000 2.598 172 F HA 0.924 5.453 4.527 0.002 0.000 0.327 172 F C -0.876 174.821 175.800 -0.172 0.000 1.057 172 F CA -1.118 56.892 58.000 0.017 0.000 0.957 172 F CB 2.009 41.019 39.000 0.016 0.000 1.278 172 F HN 0.428 nan 8.300 nan 0.000 0.484 173 L N 3.106 123.815 121.223 -0.856 0.000 2.676 173 L HA 0.155 4.497 4.340 0.003 0.000 0.262 173 L C -1.843 174.676 176.870 -0.585 0.000 0.932 173 L CA -0.383 54.161 54.840 -0.494 0.000 0.932 173 L CB 1.764 43.609 42.059 -0.357 0.000 1.355 173 L HN 0.692 nan 8.230 nan 0.000 0.421 174 W N 3.319 124.551 121.300 -0.114 0.000 2.419 174 W HA 0.421 5.083 4.660 0.003 0.000 0.312 174 W C 0.791 177.256 176.519 -0.091 0.000 1.323 174 W CA -0.024 57.281 57.345 -0.067 0.000 1.293 174 W CB 1.453 30.942 29.460 0.049 0.000 1.324 174 W HN 0.410 nan 8.180 nan 0.000 0.512 175 T N 1.275 115.902 114.554 0.122 0.000 2.926 175 T HA 0.735 5.087 4.350 0.003 0.000 0.289 175 T C -0.224 174.516 174.700 0.067 0.000 1.054 175 T CA -1.305 60.833 62.100 0.064 0.000 1.015 175 T CB 1.818 70.689 68.868 0.006 0.000 1.167 175 T HN 0.524 nan 8.240 nan 0.000 0.526 176 R N 0.444 120.968 120.500 0.040 0.000 2.828 176 R HA 0.521 4.863 4.340 0.003 0.000 0.264 176 R C -0.302 176.013 176.300 0.024 0.000 1.022 176 R CA -1.028 55.087 56.100 0.025 0.000 1.021 176 R CB 1.158 31.466 30.300 0.013 0.000 1.163 176 R HN 0.791 nan 8.270 nan 0.000 0.494 177 Q N 1.494 121.305 119.800 0.019 0.000 2.332 177 Q HA 0.040 4.382 4.340 0.003 0.000 0.263 177 Q C -0.639 175.396 176.000 0.058 0.000 0.979 177 Q CA -0.033 55.789 55.803 0.031 0.000 0.885 177 Q CB 1.040 29.792 28.738 0.024 0.000 1.218 177 Q HN 0.639 nan 8.270 nan 0.000 0.405 178 S N 3.180 118.926 115.700 0.078 0.000 2.510 178 S HA 0.246 4.717 4.470 0.003 0.000 0.279 178 S C -0.705 173.976 174.600 0.135 0.000 1.284 178 S CA -0.607 57.653 58.200 0.101 0.000 1.059 178 S CB 0.372 63.643 63.200 0.118 0.000 0.901 178 S HN 0.475 nan 8.310 nan 0.000 0.491 179 V N 7.703 127.690 119.914 0.122 0.000 2.305 179 V HA 0.461 4.583 4.120 0.003 0.000 0.275 179 V C 0.036 176.212 176.094 0.136 0.000 1.020 179 V CA -0.607 61.781 62.300 0.147 0.000 0.811 179 V CB 0.844 32.739 31.823 0.120 0.000 1.031 179 V HN 0.842 nan 8.190 nan 0.000 0.439 180 R N 2.567 123.182 120.500 0.192 0.000 2.711 180 R HA 0.842 5.184 4.340 0.003 0.000 0.284 180 R C -0.042 176.384 176.300 0.209 0.000 0.968 180 R CA -0.585 55.599 56.100 0.140 0.000 0.924 180 R CB 2.273 32.604 30.300 0.050 0.000 1.162 180 R HN 0.698 nan 8.270 nan 0.000 0.465 181 A N 1.931 124.811 122.820 0.100 0.000 2.351 181 A HA 0.437 4.759 4.320 0.003 0.000 0.257 181 A C -1.098 176.547 177.584 0.101 0.000 1.087 181 A CA 0.130 52.247 52.037 0.133 0.000 0.798 181 A CB 0.269 19.302 19.000 0.055 0.000 1.033 181 A HN 0.586 nan 8.150 nan 0.000 0.488 182 Y N -0.765 119.532 120.300 -0.006 0.000 2.633 182 Y HA 0.562 5.114 4.550 0.003 0.000 0.339 182 Y C 0.245 176.155 175.900 0.016 0.000 1.045 182 Y CA -0.776 57.324 58.100 -0.000 0.000 1.098 182 Y CB 1.769 40.223 38.460 -0.010 0.000 1.296 182 Y HN 0.733 nan 8.280 nan 0.000 0.494 183 E N 0.095 120.399 120.200 0.173 0.000 2.199 183 E HA 0.468 4.820 4.350 0.003 0.000 0.265 183 E C -0.692 176.027 176.600 0.199 0.000 0.882 183 E CA -0.720 55.757 56.400 0.128 0.000 0.759 183 E CB 1.308 31.047 29.700 0.066 0.000 1.148 183 E HN 0.895 nan 8.360 nan 0.000 0.412 184 G N 3.688 112.597 108.800 0.182 0.000 2.977 184 G HA2 0.259 4.221 3.960 0.003 0.000 0.306 184 G HA3 0.259 4.221 3.960 0.003 0.000 0.306 184 G C 0.007 175.045 174.900 0.231 0.000 0.885 184 G CA -0.351 44.905 45.100 0.261 0.000 1.649 184 G HN 0.333 nan 8.290 nan 0.000 0.514 185 V N 2.074 122.144 119.914 0.261 0.000 2.529 185 V HA 0.118 4.239 4.120 0.003 0.000 0.292 185 V C 0.213 176.479 176.094 0.287 0.000 1.028 185 V CA -0.029 62.395 62.300 0.208 0.000 1.074 185 V CB 1.196 33.109 31.823 0.151 0.000 0.958 185 V HN 0.325 nan 8.190 nan 0.000 0.481 186 V N 7.232 127.279 119.914 0.223 0.000 2.419 186 V HA 0.460 4.581 4.120 0.003 0.000 0.287 186 V C -0.244 176.013 176.094 0.272 0.000 1.017 186 V CA -0.286 62.174 62.300 0.267 0.000 0.844 186 V CB 1.471 33.379 31.823 0.142 0.000 1.011 186 V HN 0.675 nan 8.190 nan 0.000 0.429 187 I N 6.894 127.670 120.570 0.343 0.000 2.339 187 I HA 0.416 4.587 4.170 0.003 0.000 0.290 187 I C -2.416 173.892 176.117 0.318 0.000 0.994 187 I CA -2.042 59.434 61.300 0.292 0.000 1.191 187 I CB 2.437 40.581 38.000 0.240 0.000 1.343 187 I HN 0.370 nan 8.210 nan 0.000 0.458 188 P HA 0.293 nan 4.420 nan 0.000 0.271 188 P C -0.179 177.041 177.300 -0.133 0.000 1.218 188 P CA -0.140 62.916 63.100 -0.073 0.000 0.780 188 P CB 0.990 32.633 31.700 -0.096 0.000 0.901 189 G N 0.724 109.204 108.800 -0.532 0.000 2.649 189 G HA2 0.535 4.497 3.960 0.003 0.000 0.290 189 G HA3 0.535 4.497 3.960 0.003 0.000 0.290 189 G C -1.781 172.489 174.900 -1.050 0.000 1.426 189 G CA -0.503 44.262 45.100 -0.559 0.000 0.794 189 G HN 0.395 nan 8.290 nan 0.000 0.483 190 E N -0.305 119.587 120.200 -0.513 0.000 2.343 190 E HA 0.424 4.776 4.350 0.003 0.000 0.270 190 E C -0.989 175.720 176.600 0.181 0.000 0.895 190 E CA -0.850 55.401 56.400 -0.249 0.000 0.767 190 E CB 2.370 32.000 29.700 -0.117 0.000 1.248 190 E HN 0.647 nan 8.360 nan 0.000 0.440 191 D N 1.279 121.879 120.400 0.333 0.000 2.423 191 D HA 0.146 4.788 4.640 0.003 0.000 0.255 191 D C -1.542 174.840 176.300 0.138 0.000 1.174 191 D CA -1.545 52.625 54.000 0.283 0.000 1.008 191 D CB 0.064 40.968 40.800 0.174 0.000 1.101 191 D HN 0.110 nan 8.370 nan 0.000 0.516 192 P HA -0.211 nan 4.420 nan 0.000 0.215 192 P C 1.534 178.863 177.300 0.048 0.000 1.157 192 P CA 1.280 64.421 63.100 0.067 0.000 0.874 192 P CB -0.042 31.689 31.700 0.053 0.000 0.790 193 M N -1.739 117.886 119.600 0.042 0.000 2.530 193 M HA -0.035 4.447 4.480 0.003 0.000 0.261 193 M C 1.824 178.140 176.300 0.026 0.000 1.067 193 M CA 1.856 57.173 55.300 0.028 0.000 1.071 193 M CB -1.728 30.886 32.600 0.022 0.000 1.405 193 M HN 0.312 nan 8.290 nan 0.000 0.478 194 G N 0.071 108.892 108.800 0.035 0.000 2.254 194 G HA2 -0.247 3.715 3.960 0.003 0.000 0.225 194 G HA3 -0.247 3.715 3.960 0.003 0.000 0.225 194 G C 0.388 175.293 174.900 0.008 0.000 1.003 194 G CA -0.059 45.051 45.100 0.016 0.000 0.622 194 G HN 0.409 nan 8.290 nan 0.000 0.507 195 R N 2.196 122.714 120.500 0.029 0.000 2.638 195 R HA 0.325 4.667 4.340 0.003 0.000 0.268 195 R C -2.031 174.286 176.300 0.029 0.000 1.006 195 R CA 0.023 56.140 56.100 0.030 0.000 1.088 195 R CB 0.341 30.669 30.300 0.047 0.000 0.950 195 R HN 0.289 nan 8.270 nan 0.000 0.419 196 P HA 0.261 nan 4.420 nan 0.000 0.286 196 P C -1.198 176.023 177.300 -0.132 0.000 1.261 196 P CA -0.235 62.746 63.100 -0.198 0.000 0.821 196 P CB 0.933 32.506 31.700 -0.211 0.000 1.013 197 F N -0.563 119.189 119.950 -0.329 0.000 2.877 197 F HA 0.610 5.139 4.527 0.003 0.000 0.319 197 F C -2.094 173.414 175.800 -0.487 0.000 1.174 197 F CA -1.412 56.375 58.000 -0.355 0.000 0.903 197 F CB 0.635 39.469 39.000 -0.278 0.000 1.357 197 F HN 0.103 nan 8.300 nan 0.000 0.472 198 Y N 0.109 120.543 120.300 0.223 0.000 2.376 198 Y HA 0.448 4.999 4.550 0.003 0.000 0.340 198 Y C -1.334 174.734 175.900 0.281 0.000 0.965 198 Y CA -0.932 57.265 58.100 0.161 0.000 1.078 198 Y CB 1.708 40.240 38.460 0.119 0.000 1.193 198 Y HN 0.605 nan 8.280 nan 0.000 0.452 199 W N 4.984 126.557 121.300 0.455 0.000 2.358 199 W HA 0.300 4.962 4.660 0.003 0.000 0.307 199 W C -0.602 176.125 176.519 0.348 0.000 1.203 199 W CA -0.535 57.032 57.345 0.369 0.000 1.279 199 W CB 0.528 30.153 29.460 0.275 0.000 1.264 199 W HN 0.321 nan 8.180 nan 0.000 0.474 200 F N 4.566 124.732 119.950 0.361 0.000 2.405 200 F HA 0.659 5.187 4.527 0.003 0.000 0.355 200 F C -0.261 175.673 175.800 0.223 0.000 1.121 200 F CA -2.204 55.930 58.000 0.225 0.000 1.112 200 F CB 0.866 39.946 39.000 0.133 0.000 1.126 200 F HN 0.321 nan 8.300 nan 0.000 0.481 201 A N 8.577 131.479 122.820 0.138 0.000 3.082 201 A HA 0.465 4.786 4.320 0.003 0.000 0.328 201 A C -2.850 174.696 177.584 -0.065 0.000 1.089 201 A CA -1.340 50.642 52.037 -0.092 0.000 0.802 201 A CB -0.438 18.582 19.000 0.033 0.000 1.138 201 A HN 0.544 nan 8.150 nan 0.000 0.474 202 P HA 0.225 nan 4.420 nan 0.000 0.265 202 P C -0.532 176.858 177.300 0.152 0.000 1.193 202 P CA 0.374 63.542 63.100 0.113 0.000 0.765 202 P CB 0.587 32.314 31.700 0.044 0.000 0.823 203 R N 3.093 123.695 120.500 0.169 0.000 2.621 203 R HA 0.631 4.973 4.340 0.003 0.000 0.284 203 R C -2.891 173.233 176.300 -0.293 0.000 0.998 203 R CA -2.400 53.691 56.100 -0.015 0.000 0.895 203 R CB 1.531 31.816 30.300 -0.025 0.000 1.195 203 R HN 0.204 nan 8.270 nan 0.000 0.450 204 P HA 0.013 nan 4.420 nan 0.000 0.271 204 P C 0.151 177.240 177.300 -0.352 0.000 1.216 204 P CA -0.487 62.138 63.100 -0.792 0.000 0.776 204 P CB 0.923 32.285 31.700 -0.564 0.000 0.881 205 L N 2.288 123.341 121.223 -0.283 0.000 2.027 205 L HA -0.099 4.242 4.340 0.003 0.000 0.206 205 L C 1.682 178.493 176.870 -0.097 0.000 1.074 205 L CA 2.097 56.856 54.840 -0.136 0.000 0.745 205 L CB -0.890 41.116 42.059 -0.088 0.000 0.898 205 L HN 0.548 nan 8.230 nan 0.000 0.433 206 K N -2.162 118.181 120.400 -0.095 0.000 2.209 206 K HA 0.449 4.771 4.320 0.003 0.000 0.252 206 K C -0.453 176.119 176.600 -0.046 0.000 1.062 206 K CA -0.957 55.297 56.287 -0.055 0.000 1.003 206 K CB 0.520 32.999 32.500 -0.035 0.000 1.495 206 K HN -0.329 nan 8.250 nan 0.000 0.641 207 E N 0.101 120.295 120.200 -0.010 0.000 2.227 207 E HA 0.341 4.693 4.350 0.003 0.000 0.268 207 E C -0.692 175.938 176.600 0.050 0.000 0.990 207 E CA -0.764 55.651 56.400 0.025 0.000 0.856 207 E CB 1.735 31.469 29.700 0.057 0.000 1.159 207 E HN 0.688 nan 8.360 nan 0.000 0.401 208 A N 2.300 125.178 122.820 0.097 0.000 2.567 208 A HA -0.026 4.296 4.320 0.003 0.000 0.240 208 A C 0.327 177.982 177.584 0.119 0.000 1.053 208 A CA 0.368 52.485 52.037 0.132 0.000 0.755 208 A CB -0.226 18.894 19.000 0.200 0.000 0.978 208 A HN 0.488 nan 8.150 nan 0.000 0.507 209 E N 1.157 121.369 120.200 0.020 0.000 2.392 209 E HA 0.162 4.513 4.350 0.003 0.000 0.259 209 E C 0.102 176.491 176.600 -0.352 0.000 1.108 209 E CA -0.378 55.946 56.400 -0.126 0.000 0.916 209 E CB 0.659 30.295 29.700 -0.106 0.000 0.989 209 E HN 0.780 nan 8.360 nan 0.000 0.432 210 E N -0.098 119.683 120.200 -0.699 0.000 2.360 210 E HA 0.141 4.493 4.350 0.003 0.000 0.269 210 E C 0.439 176.662 176.600 -0.629 0.000 1.022 210 E CA 0.684 56.295 56.400 -1.315 0.000 0.887 210 E CB 0.293 29.263 29.700 -1.217 0.000 0.990 210 E HN 0.688 nan 8.360 nan 0.000 0.426 211 G N 2.969 111.496 108.800 -0.456 0.000 2.175 211 G HA2 -0.261 3.700 3.960 0.003 0.000 0.244 211 G HA3 -0.261 3.700 3.960 0.003 0.000 0.244 211 G C 0.206 175.107 174.900 0.003 0.000 0.982 211 G CA 0.368 45.390 45.100 -0.129 0.000 0.641 211 G HN 0.787 nan 8.290 nan 0.000 0.527 212 T N -1.500 113.095 114.554 0.068 0.000 2.925 212 T HA 0.551 4.902 4.350 0.003 0.000 0.285 212 T C 1.377 176.164 174.700 0.145 0.000 1.021 212 T CA 0.534 62.691 62.100 0.095 0.000 1.042 212 T CB 1.917 70.837 68.868 0.085 0.000 1.037 212 T HN 0.232 nan 8.240 nan 0.000 0.481 213 D N 1.969 122.414 120.400 0.075 0.000 2.126 213 D HA -0.282 4.359 4.640 0.003 0.000 0.190 213 D C 1.838 178.171 176.300 0.055 0.000 1.001 213 D CA 1.416 55.437 54.000 0.034 0.000 0.841 213 D CB -0.413 40.382 40.800 -0.009 0.000 0.949 213 D HN 0.688 nan 8.370 nan 0.000 0.446 214 R N -0.910 119.640 120.500 0.083 0.000 2.091 214 R HA -0.148 4.194 4.340 0.003 0.000 0.238 214 R C 2.349 178.713 176.300 0.106 0.000 1.136 214 R CA 1.620 57.768 56.100 0.079 0.000 0.959 214 R CB -0.597 29.764 30.300 0.102 0.000 0.856 214 R HN 0.402 nan 8.270 nan 0.000 0.437 215 W N 0.659 121.956 121.300 -0.004 0.000 2.379 215 W HA -0.092 4.569 4.660 0.003 0.000 0.307 215 W C 2.090 178.622 176.519 0.021 0.000 1.200 215 W CA 1.883 59.232 57.345 0.006 0.000 1.297 215 W CB -0.499 28.967 29.460 0.011 0.000 1.140 215 W HN 0.187 nan 8.180 nan 0.000 0.507 216 A N 0.503 123.463 122.820 0.233 0.000 1.884 216 A HA -0.310 4.011 4.320 0.003 0.000 0.219 216 A C 2.097 179.614 177.584 -0.111 0.000 1.197 216 A CA 3.487 55.573 52.037 0.083 0.000 0.637 216 A CB -1.718 17.344 19.000 0.103 0.000 0.827 216 A HN 0.654 nan 8.150 nan 0.000 0.450 217 V N -2.665 117.176 119.914 -0.123 0.000 2.515 217 V HA 0.033 4.154 4.120 0.003 0.000 0.250 217 V C 2.496 178.441 176.094 -0.248 0.000 1.058 217 V CA 1.748 63.940 62.300 -0.181 0.000 1.064 217 V CB -1.463 30.277 31.823 -0.139 0.000 0.675 217 V HN 0.571 nan 8.190 nan 0.000 0.461 218 A N -0.201 122.455 122.820 -0.272 0.000 1.969 218 A HA -0.124 4.198 4.320 0.003 0.000 0.218 218 A C 2.130 179.470 177.584 -0.407 0.000 1.169 218 A CA 1.564 53.423 52.037 -0.296 0.000 0.635 218 A CB -0.467 18.374 19.000 -0.266 0.000 0.810 218 A HN 0.571 nan 8.150 nan 0.000 0.445 219 Q N -1.357 118.093 119.800 -0.582 0.000 2.451 219 Q HA 0.168 4.509 4.340 0.003 0.000 0.206 219 Q C 1.183 176.776 176.000 -0.678 0.000 0.947 219 Q CA 0.778 56.194 55.803 -0.646 0.000 0.937 219 Q CB -0.091 28.157 28.738 -0.816 0.000 1.025 219 Q HN 1.020 nan 8.270 nan 0.000 0.511 220 G N 0.289 108.758 108.800 -0.551 0.000 2.131 220 G HA2 -0.230 3.732 3.960 0.003 0.000 0.223 220 G HA3 -0.230 3.732 3.960 0.003 0.000 0.223 220 G C -0.378 174.128 174.900 -0.656 0.000 0.990 220 G CA -0.368 44.396 45.100 -0.561 0.000 0.671 220 G HN 0.195 nan 8.290 nan 0.000 0.521 221 F N 0.066 119.815 119.950 -0.335 0.000 2.422 221 F HA 0.634 5.162 4.527 0.003 0.000 0.333 221 F C 0.892 176.469 175.800 -0.373 0.000 1.095 221 F CA -1.210 56.593 58.000 -0.329 0.000 1.038 221 F CB 1.806 40.657 39.000 -0.249 0.000 1.156 221 F HN -0.036 nan 8.300 nan 0.000 0.483 222 V N 2.333 122.121 119.914 -0.210 0.000 2.614 222 V HA 0.241 4.363 4.120 0.003 0.000 0.291 222 V C 0.130 175.937 176.094 -0.479 0.000 1.049 222 V CA -0.119 61.985 62.300 -0.328 0.000 1.038 222 V CB 1.297 32.960 31.823 -0.266 0.000 0.980 222 V HN 0.777 nan 8.190 nan 0.000 0.481 223 S N 3.877 119.324 115.700 -0.421 0.000 2.472 223 S HA 0.831 5.303 4.470 0.003 0.000 0.303 223 S C -0.428 173.873 174.600 -0.498 0.000 1.099 223 S CA -0.126 57.814 58.200 -0.433 0.000 1.077 223 S CB 1.386 64.455 63.200 -0.218 0.000 1.031 223 S HN 1.149 nan 8.310 nan 0.000 0.487 224 A N 3.679 126.173 122.820 -0.544 0.000 2.385 224 A HA 0.653 4.975 4.320 0.003 0.000 0.290 224 A C -0.526 177.020 177.584 -0.064 0.000 1.094 224 A CA -0.639 51.143 52.037 -0.425 0.000 0.729 224 A CB 1.266 19.779 19.000 -0.811 0.000 1.194 224 A HN 0.685 nan 8.150 nan 0.000 0.442 225 T N 5.583 120.131 114.554 -0.010 0.000 2.770 225 T HA 0.586 4.938 4.350 0.003 0.000 0.283 225 T C -2.805 171.941 174.700 0.077 0.000 0.988 225 T CA -1.171 60.967 62.100 0.064 0.000 0.957 225 T CB 1.448 70.309 68.868 -0.012 0.000 0.930 225 T HN 0.523 nan 8.240 nan 0.000 0.443 226 P HA 0.314 nan 4.420 nan 0.000 0.276 226 P C -0.797 176.476 177.300 -0.046 0.000 1.235 226 P CA -0.412 62.704 63.100 0.027 0.000 0.772 226 P CB 0.896 32.579 31.700 -0.027 0.000 0.871 227 L N 3.897 125.061 121.223 -0.098 0.000 2.334 227 L HA 0.547 4.888 4.340 0.003 0.000 0.275 227 L C 1.423 178.182 176.870 -0.185 0.000 1.036 227 L CA -1.017 53.735 54.840 -0.147 0.000 0.807 227 L CB 1.393 43.348 42.059 -0.174 0.000 1.231 227 L HN 0.394 nan 8.230 nan 0.000 0.438 228 R N 1.988 122.389 120.500 -0.165 0.000 2.608 228 R HA 0.542 4.883 4.340 0.003 0.000 0.255 228 R C -0.022 176.184 176.300 -0.157 0.000 1.086 228 R CA -0.818 55.196 56.100 -0.143 0.000 1.125 228 R CB 1.035 31.274 30.300 -0.102 0.000 1.193 228 R HN 0.582 nan 8.270 nan 0.000 0.553 229 L N -1.145 120.020 121.223 -0.098 0.000 2.500 229 L HA 0.184 4.526 4.340 0.003 0.000 0.219 229 L C 0.206 177.030 176.870 -0.077 0.000 1.057 229 L CA 0.014 54.808 54.840 -0.078 0.000 0.854 229 L CB 0.200 42.264 42.059 0.007 0.000 1.078 229 L HN 0.687 nan 8.230 nan 0.000 0.480 230 D N 1.023 121.390 120.400 -0.055 0.000 2.339 230 D HA 0.148 4.790 4.640 0.003 0.000 0.241 230 D C 0.823 177.093 176.300 -0.048 0.000 1.183 230 D CA 0.082 54.058 54.000 -0.039 0.000 0.859 230 D CB 1.272 42.063 40.800 -0.015 0.000 1.067 230 D HN 0.056 nan 8.370 nan 0.000 0.484 231 L N 2.537 123.735 121.223 -0.042 0.000 2.599 231 L HA 0.046 4.387 4.340 0.003 0.000 0.230 231 L C 1.049 177.944 176.870 0.042 0.000 1.141 231 L CA 0.207 55.041 54.840 -0.010 0.000 0.877 231 L CB -0.335 41.742 42.059 0.029 0.000 1.009 231 L HN 0.261 nan 8.230 nan 0.000 0.447 232 T N 0.175 114.744 114.554 0.026 0.000 2.903 232 T HA -0.058 4.294 4.350 0.003 0.000 0.314 232 T C 0.232 174.951 174.700 0.032 0.000 1.078 232 T CA 0.128 62.247 62.100 0.032 0.000 1.114 232 T CB 0.824 69.704 68.868 0.020 0.000 0.987 232 T HN 0.027 nan 8.240 nan 0.000 0.548 233 D N 1.559 121.981 120.400 0.036 0.000 2.479 233 D HA 0.212 4.854 4.640 0.003 0.000 0.247 233 D C 0.772 177.085 176.300 0.022 0.000 1.119 233 D CA -0.585 53.434 54.000 0.032 0.000 0.922 233 D CB 0.659 41.482 40.800 0.039 0.000 1.014 233 D HN 0.408 nan 8.370 nan 0.000 0.510 234 E N 0.297 120.507 120.200 0.016 0.000 2.130 234 E HA -0.213 4.138 4.350 0.003 0.000 0.196 234 E C 1.978 178.585 176.600 0.010 0.000 0.998 234 E CA 1.791 58.198 56.400 0.011 0.000 0.806 234 E CB -0.507 29.197 29.700 0.007 0.000 0.738 234 E HN 0.599 nan 8.360 nan 0.000 0.459 235 T N -1.068 113.492 114.554 0.011 0.000 2.996 235 T HA -0.129 4.222 4.350 0.003 0.000 0.271 235 T C 1.336 176.042 174.700 0.010 0.000 1.126 235 T CA 0.695 62.801 62.100 0.009 0.000 1.103 235 T CB -0.060 68.814 68.868 0.010 0.000 0.870 235 T HN -0.033 nan 8.240 nan 0.000 0.528 236 R N 0.743 121.251 120.500 0.012 0.000 2.694 236 R HA 0.560 4.902 4.340 0.003 0.000 0.334 236 R C -0.285 176.021 176.300 0.011 0.000 1.143 236 R CA -0.058 56.049 56.100 0.012 0.000 1.073 236 R CB -0.122 30.187 30.300 0.015 0.000 1.366 236 R HN 0.453 nan 8.270 nan 0.000 0.577 237 L N 0.000 121.229 121.223 0.009 0.000 2.949 237 L HA 0.000 4.342 4.340 0.003 0.000 0.249 237 L CA 0.000 54.845 54.840 0.008 0.000 0.813 237 L CB 0.000 42.065 42.059 0.009 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502