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 2e6h_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTAXXX XGHAITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LXGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQP 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 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 1 M CB 0.000 32.659 32.600 0.099 0.000 1.302 2 R N 1.217 121.798 120.500 0.134 0.000 2.494 2 R HA 0.843 5.183 4.340 -0.000 0.000 0.305 2 R C -1.366 175.033 176.300 0.164 0.000 0.959 2 R CA -0.555 55.668 56.100 0.205 0.000 0.864 2 R CB 1.985 32.470 30.300 0.310 0.000 1.159 2 R HN 0.630 nan 8.270 nan 0.000 0.446 3 I N 3.762 124.405 120.570 0.122 0.000 2.465 3 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 3 I C -0.948 175.212 176.117 0.070 0.000 1.014 3 I CA -1.172 60.167 61.300 0.065 0.000 1.093 3 I CB 1.931 39.926 38.000 -0.010 0.000 1.267 3 I HN 0.291 nan 8.210 nan 0.000 0.431 4 L N 8.106 129.379 121.223 0.084 0.000 2.282 4 L HA 0.586 4.926 4.340 -0.000 0.000 0.288 4 L C -0.772 176.094 176.870 -0.007 0.000 1.033 4 L CA -0.203 54.685 54.840 0.080 0.000 0.807 4 L CB 1.475 43.618 42.059 0.140 0.000 1.209 4 L HN 0.334 nan 8.230 nan 0.000 0.423 5 V N 4.879 124.742 119.914 -0.086 0.000 2.495 5 V HA 0.739 4.859 4.120 -0.000 0.000 0.298 5 V C 0.124 176.127 176.094 -0.151 0.000 1.031 5 V CA -0.259 61.947 62.300 -0.157 0.000 0.871 5 V CB 1.573 33.212 31.823 -0.306 0.000 0.988 5 V HN 0.941 nan 8.190 nan 0.000 0.432 6 T N 3.444 117.926 114.554 -0.121 0.000 2.696 6 T HA 0.679 5.029 4.350 -0.000 0.000 0.291 6 T C -1.441 173.188 174.700 -0.119 0.000 1.095 6 T CA -0.446 61.587 62.100 -0.111 0.000 1.026 6 T CB 1.937 70.791 68.868 -0.024 0.000 1.390 6 T HN 0.958 nan 8.240 nan 0.000 0.513 7 N N 0.077 118.721 118.700 -0.094 0.000 3.378 7 N HA 0.303 5.043 4.740 -0.000 0.000 0.294 7 N C -0.500 174.990 175.510 -0.032 0.000 1.544 7 N CA -0.392 52.615 53.050 -0.072 0.000 0.872 7 N CB 0.816 39.232 38.487 -0.118 0.000 1.670 7 N HN 0.558 nan 8.380 nan 0.000 0.551 8 D N -1.541 118.852 120.400 -0.012 0.000 2.379 8 D HA 0.158 4.798 4.640 -0.000 0.000 0.218 8 D C 0.173 176.498 176.300 0.043 0.000 1.006 8 D CA 0.580 54.593 54.000 0.022 0.000 0.893 8 D CB 0.158 40.969 40.800 0.019 0.000 1.019 8 D HN 0.456 nan 8.370 nan 0.000 0.503 9 D N 0.169 120.587 120.400 0.030 0.000 2.347 9 D HA 0.198 4.838 4.640 -0.000 0.000 0.215 9 D C 1.121 177.455 176.300 0.057 0.000 0.976 9 D CA 1.130 55.162 54.000 0.054 0.000 0.884 9 D CB 0.394 41.229 40.800 0.058 0.000 0.915 9 D HN 0.357 nan 8.370 nan 0.000 0.526 10 G N 0.665 109.472 108.800 0.012 0.000 2.619 10 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.686 10 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.686 10 G C 0.383 175.229 174.900 -0.091 0.000 1.256 10 G CA -0.406 44.695 45.100 0.002 0.000 0.826 10 G HN 0.102 nan 8.290 nan 0.000 0.619 11 I N 0.001 120.445 120.570 -0.210 0.000 2.657 11 I HA -0.008 4.162 4.170 -0.000 0.000 0.261 11 I C 1.869 177.827 176.117 -0.265 0.000 1.212 11 I CA 1.636 62.701 61.300 -0.391 0.000 1.453 11 I CB -0.166 37.444 38.000 -0.649 0.000 1.092 11 I HN 0.519 nan 8.210 nan 0.000 0.452 12 Y N -1.116 119.287 120.300 0.172 0.000 2.457 12 Y HA 0.318 4.867 4.550 -0.000 0.000 0.263 12 Y C 1.507 177.556 175.900 0.248 0.000 1.164 12 Y CA -0.180 58.083 58.100 0.272 0.000 1.274 12 Y CB -0.535 38.038 38.460 0.188 0.000 1.097 12 Y HN -0.026 nan 8.280 nan 0.000 0.523 13 S N 1.852 117.684 115.700 0.221 0.000 2.533 13 S HA 0.076 4.546 4.470 -0.000 0.000 0.282 13 S C -1.568 173.116 174.600 0.140 0.000 1.304 13 S CA -1.214 57.073 58.200 0.145 0.000 1.063 13 S CB 0.947 64.165 63.200 0.031 0.000 0.881 13 S HN 0.034 nan 8.310 nan 0.000 0.493 14 P HA 0.035 nan 4.420 nan 0.000 0.218 14 P C 1.534 178.615 177.300 -0.365 0.000 1.149 14 P CA 0.990 64.140 63.100 0.083 0.000 0.817 14 P CB -0.192 31.632 31.700 0.206 0.000 0.785 15 G N 0.225 108.797 108.800 -0.380 0.000 2.440 15 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 15 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 15 G C 1.448 176.048 174.900 -0.500 0.000 1.154 15 G CA 0.597 45.317 45.100 -0.633 0.000 0.767 15 G HN 0.234 nan 8.290 nan 0.000 0.552 16 L N -0.465 120.509 121.223 -0.414 0.000 2.017 16 L HA 0.046 4.385 4.340 -0.000 0.000 0.208 16 L C 2.538 178.994 176.870 -0.690 0.000 1.073 16 L CA 1.646 56.131 54.840 -0.592 0.000 0.745 16 L CB -0.639 40.941 42.059 -0.799 0.000 0.894 16 L HN 0.427 nan 8.230 nan 0.000 0.432 17 W N -0.723 120.451 121.300 -0.210 0.000 2.425 17 W HA 0.035 4.695 4.660 -0.000 0.000 0.277 17 W C 2.473 178.875 176.519 -0.195 0.000 1.231 17 W CA 0.843 58.095 57.345 -0.156 0.000 1.248 17 W CB -0.613 28.830 29.460 -0.028 0.000 1.117 17 W HN 0.260 nan 8.180 nan 0.000 0.568 18 A N 0.240 122.930 122.820 -0.217 0.000 1.898 18 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 18 A C 1.928 179.393 177.584 -0.199 0.000 1.181 18 A CA 1.488 53.388 52.037 -0.228 0.000 0.620 18 A CB -0.915 17.734 19.000 -0.585 0.000 0.819 18 A HN 0.243 nan 8.150 nan 0.000 0.442 19 L N -0.154 120.880 121.223 -0.314 0.000 2.046 19 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 19 L C 2.672 179.344 176.870 -0.330 0.000 1.077 19 L CA 2.174 56.803 54.840 -0.352 0.000 0.747 19 L CB -0.974 40.838 42.059 -0.411 0.000 0.896 19 L HN 0.347 nan 8.230 nan 0.000 0.432 20 A N -0.912 121.673 122.820 -0.391 0.000 1.877 20 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 20 A C 2.319 179.633 177.584 -0.450 0.000 1.186 20 A CA 1.759 53.461 52.037 -0.560 0.000 0.620 20 A CB -0.735 17.796 19.000 -0.782 0.000 0.822 20 A HN 0.548 nan 8.150 nan 0.000 0.443 21 E N 0.376 120.497 120.200 -0.131 0.000 2.106 21 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 21 E C 2.158 178.798 176.600 0.067 0.000 0.984 21 E CA 1.268 57.748 56.400 0.133 0.000 0.806 21 E CB -0.321 29.509 29.700 0.217 0.000 0.750 21 E HN 0.463 nan 8.360 nan 0.000 0.458 22 A N 1.117 123.941 122.820 0.006 0.000 1.930 22 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 22 A C 2.405 180.070 177.584 0.134 0.000 1.175 22 A CA 1.839 53.910 52.037 0.058 0.000 0.627 22 A CB -0.593 18.415 19.000 0.013 0.000 0.815 22 A HN 0.330 nan 8.150 nan 0.000 0.443 23 A N 0.388 123.217 122.820 0.015 0.000 2.015 23 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 23 A C 2.367 180.029 177.584 0.131 0.000 1.163 23 A CA 1.924 54.008 52.037 0.079 0.000 0.646 23 A CB -0.885 18.054 19.000 -0.102 0.000 0.806 23 A HN 1.017 nan 8.150 nan 0.000 0.448 24 S N -0.631 115.095 115.700 0.042 0.000 2.500 24 S HA -0.154 4.316 4.470 -0.000 0.000 0.239 24 S C 1.472 176.097 174.600 0.042 0.000 0.989 24 S CA 1.156 59.403 58.200 0.078 0.000 0.951 24 S CB -0.307 63.044 63.200 0.252 0.000 0.759 24 S HN 0.559 nan 8.310 nan 0.000 0.523 25 Q N -0.146 119.651 119.800 -0.004 0.000 2.432 25 Q HA 0.228 4.568 4.340 -0.000 0.000 0.205 25 Q C 0.528 176.251 176.000 -0.462 0.000 0.945 25 Q CA 0.668 56.314 55.803 -0.262 0.000 0.924 25 Q CB -0.376 28.103 28.738 -0.432 0.000 1.016 25 Q HN 0.791 nan 8.270 nan 0.000 0.503 26 F N -0.959 118.989 119.950 -0.003 0.000 2.706 26 F HA 0.438 4.965 4.527 -0.000 0.000 0.308 26 F C 1.151 176.955 175.800 0.008 0.000 1.095 26 F CA 0.161 58.166 58.000 0.007 0.000 1.244 26 F CB 1.226 40.236 39.000 0.017 0.000 1.063 26 F HN -0.016 nan 8.300 nan 0.000 0.582 27 G N -0.136 108.744 108.800 0.133 0.000 2.321 27 G HA2 0.222 4.182 3.960 -0.000 0.000 0.296 27 G HA3 0.222 4.182 3.960 -0.000 0.000 0.296 27 G C -1.620 173.278 174.900 -0.004 0.000 1.287 27 G CA -1.047 44.096 45.100 0.072 0.000 0.846 27 G HN -0.060 nan 8.290 nan 0.000 0.508 28 E N -0.470 119.703 120.200 -0.044 0.000 2.316 28 E HA 0.445 4.795 4.350 -0.000 0.000 0.275 28 E C -0.441 175.871 176.600 -0.480 0.000 1.029 28 E CA -0.340 55.926 56.400 -0.224 0.000 0.871 28 E CB 2.192 31.791 29.700 -0.168 0.000 1.022 28 E HN 0.240 nan 8.360 nan 0.000 0.418 29 V N 4.538 124.097 119.914 -0.592 0.000 2.483 29 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 29 V C -0.748 174.748 176.094 -0.996 0.000 1.035 29 V CA -0.521 61.394 62.300 -0.641 0.000 0.896 29 V CB 0.544 32.064 31.823 -0.506 0.000 0.986 29 V HN 0.483 nan 8.190 nan 0.000 0.447 30 F N 2.866 122.608 119.950 -0.347 0.000 2.565 30 F HA 0.710 5.237 4.527 -0.000 0.000 0.313 30 F C -0.183 175.346 175.800 -0.451 0.000 1.091 30 F CA -0.945 56.654 58.000 -0.668 0.000 0.915 30 F CB 2.075 40.239 39.000 -1.393 0.000 1.208 30 F HN 0.127 nan 8.300 nan 0.000 0.453 31 V N 2.080 121.925 119.914 -0.115 0.000 2.540 31 V HA 0.874 4.994 4.120 -0.000 0.000 0.302 31 V C -0.709 175.556 176.094 0.286 0.000 1.035 31 V CA -0.812 61.493 62.300 0.008 0.000 0.873 31 V CB 1.629 33.382 31.823 -0.116 0.000 0.992 31 V HN 0.914 nan 8.190 nan 0.000 0.428 32 A N 3.846 126.782 122.820 0.194 0.000 2.446 32 A HA 0.952 5.272 4.320 -0.000 0.000 0.282 32 A C -0.447 177.176 177.584 0.066 0.000 1.102 32 A CA -0.021 52.153 52.037 0.230 0.000 0.737 32 A CB 1.400 20.553 19.000 0.255 0.000 1.212 32 A HN 1.415 nan 8.150 nan 0.000 0.434 33 A N 3.278 126.113 122.820 0.025 0.000 2.515 33 A HA 0.979 5.299 4.320 -0.000 0.000 0.296 33 A C -3.185 174.399 177.584 0.000 0.000 1.094 33 A CA -1.964 50.048 52.037 -0.041 0.000 0.718 33 A CB 1.171 20.072 19.000 -0.166 0.000 1.307 33 A HN 0.471 nan 8.150 nan 0.000 0.408 34 P HA 0.077 nan 4.420 nan 0.000 0.266 34 P C -0.013 177.325 177.300 0.062 0.000 1.195 34 P CA 0.434 63.566 63.100 0.054 0.000 0.768 34 P CB 0.634 32.372 31.700 0.063 0.000 0.838 35 D N 1.416 121.884 120.400 0.114 0.000 2.149 35 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 35 D C 0.329 176.732 176.300 0.172 0.000 0.990 35 D CA 1.508 55.602 54.000 0.157 0.000 0.839 35 D CB 0.194 41.117 40.800 0.206 0.000 0.948 35 D HN 0.499 nan 8.370 nan 0.000 0.460 36 T N -3.568 111.073 114.554 0.145 0.000 2.843 36 T HA 0.745 5.094 4.350 -0.000 0.000 0.302 36 T C -0.225 174.546 174.700 0.120 0.000 1.232 36 T CA -0.601 61.590 62.100 0.150 0.000 1.009 36 T CB 1.390 70.340 68.868 0.137 0.000 1.254 36 T HN 0.037 nan 8.240 nan 0.000 0.504 43 H N -0.191 118.907 119.070 0.046 0.000 3.052 43 H HA 0.616 5.172 4.556 -0.000 0.000 0.257 43 H C 0.855 176.197 175.328 0.023 0.000 1.193 43 H CA 0.151 56.222 56.048 0.039 0.000 1.072 43 H CB 1.211 31.002 29.762 0.049 0.000 1.685 43 H HN 0.622 nan 8.280 nan 0.000 0.630 44 A N 0.959 123.841 122.820 0.104 0.000 2.269 44 A HA 0.504 4.824 4.320 -0.000 0.000 0.327 44 A C -0.013 177.592 177.584 0.035 0.000 1.112 44 A CA -0.636 51.433 52.037 0.054 0.000 0.865 44 A CB 0.623 19.642 19.000 0.031 0.000 1.227 44 A HN 0.238 nan 8.150 nan 0.000 0.498 45 I N 1.109 121.689 120.570 0.016 0.000 2.648 45 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 45 I C 0.386 176.491 176.117 -0.021 0.000 1.153 45 I CA 0.322 61.630 61.300 0.013 0.000 1.426 45 I CB 0.871 38.889 38.000 0.031 0.000 1.381 45 I HN 0.554 nan 8.210 nan 0.000 0.571 46 T N 7.402 121.923 114.554 -0.054 0.000 2.814 46 T HA 0.273 4.623 4.350 -0.000 0.000 0.297 46 T C 1.098 175.705 174.700 -0.156 0.000 0.956 46 T CA -0.100 61.915 62.100 -0.140 0.000 1.123 46 T CB 0.463 69.192 68.868 -0.232 0.000 0.902 46 T HN 0.586 nan 8.240 nan 0.000 0.528 47 I N 0.030 120.512 120.570 -0.147 0.000 4.439 47 I HA 0.430 4.600 4.170 -0.000 0.000 0.331 47 I C 1.919 177.972 176.117 -0.106 0.000 1.345 47 I CA -0.369 60.867 61.300 -0.107 0.000 1.193 47 I CB -0.105 37.863 38.000 -0.054 0.000 1.221 47 I HN 0.563 nan 8.210 nan 0.000 0.429 48 A N 2.350 125.088 122.820 -0.136 0.000 1.873 48 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 48 A C 1.230 178.823 177.584 0.015 0.000 1.186 48 A CA 1.554 53.572 52.037 -0.032 0.000 0.616 48 A CB -0.692 18.347 19.000 0.065 0.000 0.823 48 A HN 0.750 nan 8.150 nan 0.000 0.442 49 H N -1.922 117.148 119.070 -0.000 0.000 2.864 49 H HA 0.650 5.206 4.556 -0.000 0.000 0.354 49 H C -3.182 172.140 175.328 -0.009 0.000 1.208 49 H CA -2.342 53.704 56.048 -0.002 0.000 1.191 49 H CB 0.320 30.084 29.762 0.004 0.000 1.889 49 H HN 0.109 nan 8.280 nan 0.000 0.574 50 P HA 0.249 nan 4.420 nan 0.000 0.279 50 P C -0.498 176.847 177.300 0.075 0.000 1.252 50 P CA -0.613 62.499 63.100 0.019 0.000 0.811 50 P CB 1.851 33.562 31.700 0.018 0.000 1.035 51 V N 3.225 123.142 119.914 0.005 0.000 2.435 51 V HA 0.316 4.436 4.120 -0.000 0.000 0.290 51 V C 0.815 176.894 176.094 -0.026 0.000 1.030 51 V CA -0.781 61.535 62.300 0.026 0.000 0.881 51 V CB 1.402 33.219 31.823 -0.011 0.000 0.983 51 V HN 0.501 nan 8.190 nan 0.000 0.445 52 R N 2.799 123.285 120.500 -0.023 0.000 2.490 52 R HA 0.793 5.133 4.340 -0.000 0.000 0.278 52 R C -0.239 175.887 176.300 -0.290 0.000 1.069 52 R CA -0.113 55.894 56.100 -0.155 0.000 1.080 52 R CB 1.529 31.779 30.300 -0.084 0.000 1.030 52 R HN 0.833 nan 8.270 nan 0.000 0.491 53 A N 2.664 125.177 122.820 -0.511 0.000 2.549 53 A HA 0.674 4.994 4.320 -0.000 0.000 0.297 53 A C -1.797 175.467 177.584 -0.534 0.000 1.061 53 A CA -0.705 51.093 52.037 -0.397 0.000 0.690 53 A CB 1.309 20.230 19.000 -0.133 0.000 1.287 53 A HN 0.607 nan 8.150 nan 0.000 0.402 54 Y N 0.216 120.695 120.300 0.299 0.000 2.477 54 Y HA 0.582 5.132 4.550 -0.000 0.000 0.347 54 Y C -2.593 173.399 175.900 0.153 0.000 0.981 54 Y CA -2.712 55.534 58.100 0.244 0.000 1.033 54 Y CB 1.588 40.145 38.460 0.162 0.000 1.245 54 Y HN 0.428 nan 8.280 nan 0.000 0.455 55 P HA 0.023 nan 4.420 nan 0.000 0.268 55 P C -0.835 176.478 177.300 0.021 0.000 1.205 55 P CA 0.313 63.218 63.100 -0.326 0.000 0.771 55 P CB 0.461 32.027 31.700 -0.223 0.000 0.858 56 H N 4.104 123.142 119.070 -0.053 0.000 2.547 56 H HA 0.355 4.911 4.556 -0.000 0.000 0.342 56 H C -2.470 172.897 175.328 0.065 0.000 1.048 56 H CA -2.266 53.817 56.048 0.059 0.000 1.204 56 H CB 1.696 31.529 29.762 0.119 0.000 1.493 56 H HN 0.307 nan 8.280 nan 0.000 0.511 57 P HA 0.078 nan 4.420 nan 0.000 0.276 57 P C -0.669 176.434 177.300 -0.327 0.000 1.244 57 P CA -0.487 62.456 63.100 -0.262 0.000 0.801 57 P CB 1.316 32.877 31.700 -0.232 0.000 1.006 58 S N 1.147 116.774 115.700 -0.122 0.000 2.525 58 S HA 0.600 5.069 4.470 -0.000 0.000 0.290 58 S C -1.926 172.523 174.600 -0.252 0.000 1.152 58 S CA -1.201 56.864 58.200 -0.224 0.000 1.072 58 S CB 0.435 63.585 63.200 -0.084 0.000 1.027 58 S HN 0.401 nan 8.310 nan 0.000 0.500 59 P HA 0.163 nan 4.420 nan 0.000 0.274 59 P C 0.956 178.025 177.300 -0.385 0.000 1.246 59 P CA -0.725 62.142 63.100 -0.388 0.000 0.795 59 P CB 0.586 31.933 31.700 -0.587 0.000 1.006 60 L N 1.824 122.901 121.223 -0.242 0.000 2.013 60 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 60 L C 2.393 179.179 176.870 -0.140 0.000 1.073 60 L CA 2.440 57.197 54.840 -0.138 0.000 0.753 60 L CB -1.796 40.243 42.059 -0.033 0.000 0.890 60 L HN 0.638 nan 8.230 nan 0.000 0.432 61 H N -1.570 117.467 119.070 -0.055 0.000 2.556 61 H HA 0.581 5.137 4.556 -0.000 0.000 0.268 61 H C 0.481 175.774 175.328 -0.057 0.000 0.996 61 H CA 0.164 56.185 56.048 -0.046 0.000 1.157 61 H CB -0.486 29.258 29.762 -0.030 0.000 1.355 61 H HN 0.378 nan 8.280 nan 0.000 0.597 62 A N 1.444 124.039 122.820 -0.375 0.000 2.350 62 A HA 0.546 4.866 4.320 -0.000 0.000 0.318 62 A C -2.341 175.107 177.584 -0.227 0.000 1.132 62 A CA -1.948 49.945 52.037 -0.239 0.000 0.811 62 A CB 0.902 19.693 19.000 -0.348 0.000 1.313 62 A HN 0.277 nan 8.150 nan 0.000 0.454 63 P HA 0.207 nan 4.420 nan 0.000 0.275 63 P C -1.008 175.946 177.300 -0.577 0.000 1.228 63 P CA 0.128 63.011 63.100 -0.362 0.000 0.786 63 P CB 0.542 32.012 31.700 -0.383 0.000 0.927 64 H N 1.860 120.599 119.070 -0.552 0.000 2.646 64 H HA 0.436 4.992 4.556 -0.000 0.000 0.325 64 H C -1.103 173.868 175.328 -0.596 0.000 1.075 64 H CA 0.193 55.962 56.048 -0.466 0.000 1.421 64 H CB -0.052 29.561 29.762 -0.248 0.000 1.461 64 H HN 0.151 nan 8.280 nan 0.000 0.525 65 F N 5.544 125.049 119.950 -0.743 0.000 2.529 65 F HA 0.343 4.869 4.527 -0.000 0.000 0.320 65 F C -2.148 173.355 175.800 -0.495 0.000 1.118 65 F CA -2.811 54.937 58.000 -0.421 0.000 0.915 65 F CB 1.592 40.542 39.000 -0.083 0.000 1.161 65 F HN 0.542 nan 8.300 nan 0.000 0.445 66 P HA 0.350 nan 4.420 nan 0.000 0.265 66 P C -1.023 176.462 177.300 0.308 0.000 1.193 66 P CA 0.177 63.435 63.100 0.264 0.000 0.765 66 P CB 0.725 32.718 31.700 0.487 0.000 0.823 67 A N 3.110 126.154 122.820 0.373 0.000 2.604 67 A HA 0.714 5.034 4.320 -0.000 0.000 0.295 67 A C -1.948 175.828 177.584 0.321 0.000 1.067 67 A CA -0.414 51.904 52.037 0.468 0.000 0.683 67 A CB 1.071 20.367 19.000 0.494 0.000 1.281 67 A HN 0.402 nan 8.150 nan 0.000 0.407 68 Y N 0.005 120.532 120.300 0.378 0.000 2.477 68 Y HA 0.658 5.208 4.550 -0.000 0.000 0.347 68 Y C 0.376 176.386 175.900 0.183 0.000 0.981 68 Y CA -0.496 57.763 58.100 0.266 0.000 1.033 68 Y CB 2.220 40.776 38.460 0.160 0.000 1.245 68 Y HN 0.788 nan 8.280 nan 0.000 0.455 69 R N 2.125 122.834 120.500 0.347 0.000 2.265 69 R HA 0.704 5.044 4.340 -0.000 0.000 0.319 69 R C -1.835 174.622 176.300 0.262 0.000 1.006 69 R CA -0.483 55.757 56.100 0.232 0.000 0.880 69 R CB 0.813 31.274 30.300 0.269 0.000 1.077 69 R HN 0.542 nan 8.270 nan 0.000 0.454 70 V N 5.660 125.674 119.914 0.167 0.000 2.448 70 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 70 V C 0.389 176.559 176.094 0.127 0.000 1.025 70 V CA -0.789 61.580 62.300 0.115 0.000 0.859 70 V CB 1.673 33.540 31.823 0.073 0.000 0.988 70 V HN 0.778 nan 8.190 nan 0.000 0.431 71 R N 3.481 124.056 120.500 0.126 0.000 4.496 71 R HA 0.497 4.837 4.340 -0.000 0.000 0.211 71 R C 0.504 176.875 176.300 0.119 0.000 1.738 71 R CA 0.043 56.232 56.100 0.149 0.000 1.528 71 R CB 0.367 30.777 30.300 0.184 0.000 1.414 71 R HN 0.914 nan 8.270 nan 0.000 0.812 72 G N -0.428 108.433 108.800 0.101 0.000 2.731 72 G HA2 0.188 4.148 3.960 -0.000 0.000 0.309 72 G HA3 0.188 4.148 3.960 -0.000 0.000 0.309 72 G C -0.512 174.440 174.900 0.088 0.000 1.273 72 G CA -0.496 44.657 45.100 0.089 0.000 0.798 72 G HN 0.182 nan 8.290 nan 0.000 0.509 73 T N -1.393 113.210 114.554 0.081 0.000 2.816 73 T HA 0.490 4.840 4.350 -0.000 0.000 0.282 73 T C -1.694 173.062 174.700 0.094 0.000 0.993 73 T CA -1.099 61.063 62.100 0.103 0.000 0.994 73 T CB 1.985 70.920 68.868 0.112 0.000 1.025 73 T HN 0.082 nan 8.240 nan 0.000 0.529 74 P HA -0.025 nan 4.420 nan 0.000 0.216 74 P C 1.591 178.930 177.300 0.065 0.000 1.150 74 P CA 1.509 64.649 63.100 0.066 0.000 0.837 74 P CB -0.275 31.449 31.700 0.040 0.000 0.786 75 A N -0.380 122.486 122.820 0.076 0.000 1.969 75 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 75 A C 1.956 179.594 177.584 0.091 0.000 1.169 75 A CA 1.777 53.858 52.037 0.073 0.000 0.635 75 A CB -1.258 17.776 19.000 0.057 0.000 0.810 75 A HN 0.090 nan 8.150 nan 0.000 0.445 76 D N -0.317 120.126 120.400 0.072 0.000 2.144 76 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 76 D C 1.982 178.313 176.300 0.052 0.000 0.984 76 D CA 1.327 55.359 54.000 0.053 0.000 0.834 76 D CB -0.537 40.281 40.800 0.030 0.000 0.955 76 D HN 0.454 nan 8.370 nan 0.000 0.465 77 C N 0.280 119.615 119.300 0.060 0.000 2.425 77 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 77 C C 2.935 177.971 174.990 0.077 0.000 1.280 77 C CA 0.163 59.217 59.018 0.059 0.000 1.744 77 C CB -0.787 26.988 27.740 0.059 0.000 1.989 77 C HN 0.171 nan 8.230 nan 0.000 0.491 78 V N 1.311 121.289 119.914 0.107 0.000 2.307 78 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 78 V C 2.724 178.900 176.094 0.137 0.000 1.045 78 V CA 2.146 64.535 62.300 0.147 0.000 1.024 78 V CB -1.311 30.633 31.823 0.201 0.000 0.651 78 V HN 0.576 nan 8.190 nan 0.000 0.449 79 A N -0.007 122.918 122.820 0.175 0.000 1.883 79 A HA -0.217 4.102 4.320 -0.000 0.000 0.217 79 A C 2.179 179.727 177.584 -0.059 0.000 1.186 79 A CA 2.230 54.302 52.037 0.057 0.000 0.624 79 A CB -0.658 18.425 19.000 0.139 0.000 0.822 79 A HN 0.437 nan 8.150 nan 0.000 0.444 80 L N 0.125 121.325 121.223 -0.039 0.000 2.056 80 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 80 L C 2.417 179.208 176.870 -0.131 0.000 1.078 80 L CA 2.300 57.083 54.840 -0.096 0.000 0.749 80 L CB -1.168 40.821 42.059 -0.117 0.000 0.901 80 L HN 0.313 nan 8.230 nan 0.000 0.433 81 G N -0.380 108.391 108.800 -0.048 0.000 2.440 81 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 81 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 81 G C 1.617 176.519 174.900 0.002 0.000 1.154 81 G CA 1.120 46.242 45.100 0.037 0.000 0.767 81 G HN 0.443 nan 8.290 nan 0.000 0.552 82 L N -0.418 120.781 121.223 -0.040 0.000 2.131 82 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 82 L C 2.584 179.376 176.870 -0.130 0.000 1.092 82 L CA 1.389 56.172 54.840 -0.093 0.000 0.759 82 L CB -0.394 41.536 42.059 -0.215 0.000 0.903 82 L HN 0.354 nan 8.230 nan 0.000 0.435 83 H N 0.341 119.266 119.070 -0.243 0.000 2.317 83 H HA -0.065 4.491 4.556 -0.000 0.000 0.304 83 H C 2.135 177.275 175.328 -0.313 0.000 1.067 83 H CA 1.495 57.390 56.048 -0.254 0.000 1.352 83 H CB -0.019 29.594 29.762 -0.248 0.000 1.398 83 H HN 0.108 nan 8.280 nan 0.000 0.510 84 L N -0.966 119.898 121.223 -0.599 0.000 2.141 84 L HA -0.065 4.274 4.340 -0.000 0.000 0.209 84 L C 1.015 177.428 176.870 -0.762 0.000 1.094 84 L CA 0.839 55.172 54.840 -0.844 0.000 0.763 84 L CB -0.101 41.225 42.059 -1.222 0.000 0.908 84 L HN 0.263 nan 8.230 nan 0.000 0.437 85 F N -0.651 119.104 119.950 -0.325 0.000 2.706 85 F HA 0.343 4.870 4.527 -0.000 0.000 0.313 85 F C 1.600 177.154 175.800 -0.410 0.000 1.096 85 F CA -0.986 56.724 58.000 -0.483 0.000 1.219 85 F CB -0.721 37.916 39.000 -0.606 0.000 1.051 85 F HN -0.154 nan 8.300 nan 0.000 0.568 86 G N 2.770 111.488 108.800 -0.137 0.000 2.562 86 G HA2 0.286 4.246 3.960 -0.000 0.000 0.233 86 G HA3 0.286 4.246 3.960 -0.000 0.000 0.233 86 G C -2.116 172.724 174.900 -0.100 0.000 1.266 86 G CA -0.554 44.482 45.100 -0.106 0.000 0.852 86 G HN -0.031 nan 8.290 nan 0.000 0.581 87 P HA 0.392 nan 4.420 nan 0.000 0.282 87 P C -0.835 176.470 177.300 0.008 0.000 1.249 87 P CA -0.404 62.678 63.100 -0.030 0.000 0.806 87 P CB 1.844 33.534 31.700 -0.016 0.000 0.984 88 V N 2.857 122.783 119.914 0.020 0.000 2.555 88 V HA 0.166 4.286 4.120 -0.000 0.000 0.302 88 V C 0.817 176.941 176.094 0.050 0.000 1.038 88 V CA -0.214 62.125 62.300 0.066 0.000 0.887 88 V CB 1.781 33.653 31.823 0.081 0.000 0.991 88 V HN 0.560 nan 8.190 nan 0.000 0.434 89 D N 2.462 122.900 120.400 0.065 0.000 2.277 89 D HA 0.159 4.798 4.640 -0.000 0.000 0.209 89 D C 0.066 176.375 176.300 0.015 0.000 0.970 89 D CA 0.713 54.737 54.000 0.040 0.000 0.874 89 D CB 1.149 41.983 40.800 0.056 0.000 0.982 89 D HN 0.266 nan 8.370 nan 0.000 0.504 90 L N 0.421 121.663 121.223 0.032 0.000 2.434 90 L HA 0.414 4.754 4.340 -0.000 0.000 0.260 90 L C -1.661 175.231 176.870 0.037 0.000 0.983 90 L CA -0.813 54.031 54.840 0.008 0.000 0.820 90 L CB 2.638 44.719 42.059 0.037 0.000 1.361 90 L HN -0.343 nan 8.230 nan 0.000 0.410 91 V N 5.254 125.188 119.914 0.033 0.000 2.444 91 V HA 0.517 4.637 4.120 -0.000 0.000 0.294 91 V C -0.431 175.711 176.094 0.080 0.000 1.022 91 V CA -0.452 61.883 62.300 0.058 0.000 0.850 91 V CB 1.506 33.374 31.823 0.074 0.000 0.992 91 V HN 0.594 nan 8.190 nan 0.000 0.426 92 L N 3.569 124.833 121.223 0.068 0.000 2.329 92 L HA 0.689 5.029 4.340 -0.000 0.000 0.279 92 L C 0.027 176.938 176.870 0.068 0.000 1.014 92 L CA -0.232 54.679 54.840 0.117 0.000 0.814 92 L CB 2.033 44.113 42.059 0.034 0.000 1.257 92 L HN 0.626 nan 8.230 nan 0.000 0.424 93 S N 1.410 117.195 115.700 0.143 0.000 2.561 93 S HA 0.919 5.389 4.470 -0.000 0.000 0.303 93 S C -0.147 174.520 174.600 0.112 0.000 1.110 93 S CA 0.302 58.544 58.200 0.070 0.000 1.034 93 S CB 1.469 64.697 63.200 0.047 0.000 1.010 93 S HN 1.027 nan 8.310 nan 0.000 0.482 94 G N 2.123 110.928 108.800 0.009 0.000 2.280 94 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.277 94 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.277 94 G C -1.315 173.520 174.900 -0.109 0.000 1.288 94 G CA -0.365 44.747 45.100 0.019 0.000 1.075 94 G HN 1.075 nan 8.290 nan 0.000 0.480 95 V N 1.609 121.461 119.914 -0.103 0.000 2.470 95 V HA 0.350 4.470 4.120 -0.000 0.000 0.276 95 V C 0.921 177.077 176.094 0.102 0.000 1.040 95 V CA -0.013 62.334 62.300 0.078 0.000 1.008 95 V CB 0.788 32.724 31.823 0.188 0.000 0.990 95 V HN 0.781 nan 8.190 nan 0.000 0.477 96 N N 4.398 123.166 118.700 0.114 0.000 2.492 96 N HA 0.127 4.866 4.740 -0.000 0.000 0.260 96 N C -0.353 175.235 175.510 0.131 0.000 1.215 96 N CA -0.070 53.037 53.050 0.094 0.000 0.923 96 N CB 0.499 39.027 38.487 0.068 0.000 1.092 96 N HN 0.629 nan 8.380 nan 0.000 0.448 97 L N 3.130 124.427 121.223 0.123 0.000 2.358 97 L HA 0.488 4.828 4.340 -0.000 0.000 0.274 97 L C 0.757 177.678 176.870 0.085 0.000 1.136 97 L CA -0.389 54.529 54.840 0.129 0.000 0.970 97 L CB -0.523 41.619 42.059 0.138 0.000 1.314 97 L HN 0.785 nan 8.230 nan 0.000 0.427 98 G N 0.610 109.451 108.800 0.069 0.000 2.312 98 G HA2 0.049 4.009 3.960 -0.000 0.000 0.347 98 G HA3 0.049 4.009 3.960 -0.000 0.000 0.347 98 G C -0.698 174.223 174.900 0.036 0.000 1.564 98 G CA -0.467 44.662 45.100 0.047 0.000 0.981 98 G HN 0.419 nan 8.290 nan 0.000 0.678 99 S N -0.694 115.018 115.700 0.019 0.000 2.614 99 S HA 0.640 5.110 4.470 -0.000 0.000 0.265 99 S C 0.209 174.805 174.600 -0.007 0.000 1.303 99 S CA -0.223 57.978 58.200 0.002 0.000 1.000 99 S CB 1.527 64.722 63.200 -0.008 0.000 0.935 99 S HN 0.766 nan 8.310 nan 0.000 0.551 100 N N 0.538 119.222 118.700 -0.027 0.000 2.725 100 N HA 0.407 5.146 4.740 -0.000 0.000 0.248 100 N C -1.573 173.897 175.510 -0.066 0.000 1.402 100 N CA -0.129 52.893 53.050 -0.047 0.000 0.766 100 N CB 0.701 39.162 38.487 -0.043 0.000 1.223 100 N HN 0.481 nan 8.380 nan 0.000 0.515 101 L N 0.033 121.213 121.223 -0.072 0.000 2.333 101 L HA 0.736 5.076 4.340 -0.000 0.000 0.269 101 L C 1.459 178.287 176.870 -0.069 0.000 1.010 101 L CA -0.635 54.172 54.840 -0.055 0.000 0.818 101 L CB 1.492 43.536 42.059 -0.024 0.000 1.306 101 L HN 0.470 nan 8.230 nan 0.000 0.430 102 G N 1.295 110.092 108.800 -0.005 0.000 2.685 102 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.329 102 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.329 102 G C 0.794 175.740 174.900 0.078 0.000 1.271 102 G CA 1.293 46.433 45.100 0.066 0.000 1.003 102 G HN 1.121 nan 8.290 nan 0.000 0.549 103 H N 0.284 119.462 119.070 0.179 0.000 2.456 103 H HA 0.188 4.743 4.556 -0.000 0.000 0.296 103 H C 2.180 177.631 175.328 0.205 0.000 1.079 103 H CA 1.809 57.988 56.048 0.219 0.000 1.322 103 H CB -0.394 29.419 29.762 0.086 0.000 1.388 103 H HN 0.705 nan 8.280 nan 0.000 0.538 104 E N 0.835 120.702 120.200 -0.555 0.000 2.209 104 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 104 E C 1.957 178.520 176.600 -0.061 0.000 0.993 104 E CA 1.215 57.456 56.400 -0.265 0.000 0.819 104 E CB -0.135 29.412 29.700 -0.255 0.000 0.745 104 E HN 0.617 nan 8.360 nan 0.000 0.477 105 I N -0.108 120.421 120.570 -0.069 0.000 2.315 105 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 105 I C 1.809 177.839 176.117 -0.145 0.000 1.125 105 I CA 1.214 62.441 61.300 -0.121 0.000 1.392 105 I CB -0.337 37.550 38.000 -0.189 0.000 1.065 105 I HN 0.249 nan 8.210 nan 0.000 0.424 106 W N 0.464 121.613 121.300 -0.252 0.000 2.358 106 W HA -0.174 4.486 4.660 -0.000 0.000 0.303 106 W C 2.170 178.515 176.519 -0.290 0.000 1.208 106 W CA 1.308 58.445 57.345 -0.346 0.000 1.274 106 W CB -0.544 28.555 29.460 -0.602 0.000 1.138 106 W HN 0.239 nan 8.180 nan 0.000 0.515 107 H N -2.078 117.164 119.070 0.286 0.000 2.520 107 H HA 0.220 4.776 4.556 -0.000 0.000 0.284 107 H C 0.594 176.033 175.328 0.185 0.000 1.037 107 H CA -0.129 56.065 56.048 0.243 0.000 1.168 107 H CB 0.292 30.177 29.762 0.205 0.000 1.497 107 H HN -0.226 nan 8.280 nan 0.000 0.547 108 S N 0.672 116.433 115.700 0.102 0.000 2.481 108 S HA 0.166 4.636 4.470 -0.000 0.000 0.276 108 S C 1.649 176.043 174.600 -0.343 0.000 1.247 108 S CA -0.302 57.875 58.200 -0.039 0.000 1.053 108 S CB 0.849 64.014 63.200 -0.058 0.000 0.925 108 S HN 0.538 nan 8.310 nan 0.000 0.491 109 G N 3.665 112.155 108.800 -0.516 0.000 2.448 109 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 109 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 109 G C 1.267 175.973 174.900 -0.323 0.000 1.135 109 G CA 0.960 45.527 45.100 -0.888 0.000 0.784 109 G HN 0.711 nan 8.290 nan 0.000 0.543 110 T N 0.975 115.432 114.554 -0.162 0.000 2.674 110 T HA -0.126 4.223 4.350 -0.000 0.000 0.265 110 T C 2.545 177.193 174.700 -0.087 0.000 1.039 110 T CA 1.345 63.399 62.100 -0.078 0.000 1.150 110 T CB -0.293 68.559 68.868 -0.026 0.000 0.864 110 T HN 0.052 nan 8.240 nan 0.000 0.427 111 V N 1.683 121.529 119.914 -0.114 0.000 2.407 111 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 111 V C 2.866 178.889 176.094 -0.117 0.000 1.055 111 V CA 1.526 63.759 62.300 -0.112 0.000 1.049 111 V CB -1.204 30.541 31.823 -0.131 0.000 0.662 111 V HN 0.529 nan 8.190 nan 0.000 0.455 112 A N 0.123 122.845 122.820 -0.164 0.000 1.940 112 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 112 A C 2.426 179.970 177.584 -0.068 0.000 1.176 112 A CA 2.226 54.189 52.037 -0.123 0.000 0.631 112 A CB -0.734 18.161 19.000 -0.175 0.000 0.814 112 A HN 0.580 nan 8.150 nan 0.000 0.446 113 A N -0.314 122.470 122.820 -0.060 0.000 1.898 113 A HA 0.199 4.518 4.320 -0.000 0.000 0.216 113 A C 2.501 180.090 177.584 0.008 0.000 1.181 113 A CA 1.997 54.029 52.037 -0.008 0.000 0.620 113 A CB -0.960 18.040 19.000 0.000 0.000 0.819 113 A HN 1.041 nan 8.150 nan 0.000 0.442 114 A N -0.093 122.725 122.820 -0.004 0.000 1.898 114 A HA -0.156 4.163 4.320 -0.000 0.000 0.216 114 A C 2.132 179.723 177.584 0.010 0.000 1.181 114 A CA 1.963 54.008 52.037 0.014 0.000 0.620 114 A CB -0.472 18.527 19.000 -0.000 0.000 0.819 114 A HN 0.552 nan 8.150 nan 0.000 0.442 115 K N -0.810 119.574 120.400 -0.027 0.000 2.103 115 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 115 K C 2.237 178.830 176.600 -0.012 0.000 1.048 115 K CA 1.821 58.096 56.287 -0.021 0.000 0.930 115 K CB -0.136 32.324 32.500 -0.066 0.000 0.716 115 K HN 0.409 nan 8.250 nan 0.000 0.444 116 Q N 0.230 119.998 119.800 -0.053 0.000 2.084 116 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 116 Q C 1.857 177.775 176.000 -0.137 0.000 0.978 116 Q CA 2.165 57.874 55.803 -0.157 0.000 0.844 116 Q CB -0.731 27.956 28.738 -0.086 0.000 0.898 116 Q HN 0.447 nan 8.270 nan 0.000 0.426 117 G N -0.951 107.881 108.800 0.055 0.000 2.422 117 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.218 117 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.218 117 G C 1.271 176.241 174.900 0.117 0.000 1.146 117 G CA 0.867 46.059 45.100 0.155 0.000 0.769 117 G HN 0.477 nan 8.290 nan 0.000 0.547 118 Y N 1.017 121.281 120.300 -0.060 0.000 2.200 118 Y HA 0.085 4.635 4.550 -0.000 0.000 0.290 118 Y C 2.570 178.419 175.900 -0.086 0.000 1.137 118 Y CA 0.968 59.023 58.100 -0.076 0.000 1.163 118 Y CB -0.199 38.210 38.460 -0.084 0.000 0.988 118 Y HN 0.093 nan 8.280 nan 0.000 0.518 119 L N -1.362 119.794 121.223 -0.111 0.000 2.265 119 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 119 L C 1.400 178.116 176.870 -0.257 0.000 1.117 119 L CA 0.820 55.513 54.840 -0.246 0.000 0.782 119 L CB -0.514 41.350 42.059 -0.324 0.000 0.914 119 L HN 0.148 nan 8.230 nan 0.000 0.441 120 F N -0.039 119.861 119.950 -0.083 0.000 2.773 120 F HA 0.229 4.756 4.527 -0.000 0.000 0.304 120 F C 1.773 177.504 175.800 -0.116 0.000 1.129 120 F CA 0.266 58.218 58.000 -0.079 0.000 1.378 120 F CB -0.429 38.544 39.000 -0.044 0.000 1.095 120 F HN 0.143 nan 8.300 nan 0.000 0.565 121 G N 0.451 109.216 108.800 -0.058 0.000 2.141 121 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 121 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 121 G C 0.132 174.961 174.900 -0.117 0.000 0.982 121 G CA 0.059 45.073 45.100 -0.144 0.000 0.662 121 G HN 0.280 nan 8.290 nan 0.000 0.527 122 L N 0.276 121.460 121.223 -0.066 0.000 2.331 122 L HA 0.704 5.044 4.340 -0.000 0.000 0.268 122 L C 0.865 177.690 176.870 -0.074 0.000 1.015 122 L CA -1.009 53.800 54.840 -0.051 0.000 0.807 122 L CB 1.641 43.706 42.059 0.009 0.000 1.293 122 L HN 0.095 nan 8.230 nan 0.000 0.451 123 S N 0.190 115.765 115.700 -0.208 0.000 2.601 123 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 123 S C -0.212 174.144 174.600 -0.407 0.000 1.305 123 S CA -0.470 57.395 58.200 -0.558 0.000 1.022 123 S CB 1.438 63.948 63.200 -1.150 0.000 0.940 123 S HN 0.679 nan 8.310 nan 0.000 0.525 124 A N 0.879 123.463 122.820 -0.393 0.000 2.604 124 A HA 0.853 5.173 4.320 -0.000 0.000 0.295 124 A C -1.343 176.326 177.584 0.141 0.000 1.067 124 A CA -0.491 51.517 52.037 -0.047 0.000 0.683 124 A CB 1.218 20.235 19.000 0.028 0.000 1.281 124 A HN 1.199 nan 8.150 nan 0.000 0.407 125 A N -0.029 122.906 122.820 0.192 0.000 2.520 125 A HA 0.926 5.246 4.320 -0.000 0.000 0.298 125 A C -0.371 177.265 177.584 0.085 0.000 1.051 125 A CA 0.105 52.218 52.037 0.126 0.000 0.690 125 A CB 1.249 20.338 19.000 0.147 0.000 1.281 125 A HN 2.533 nan 8.150 nan 0.000 0.402 126 A N 0.963 123.731 122.820 -0.086 0.000 2.324 126 A HA 0.886 5.206 4.320 -0.000 0.000 0.330 126 A C -1.118 176.359 177.584 -0.179 0.000 1.165 126 A CA -0.345 51.684 52.037 -0.012 0.000 0.813 126 A CB 0.382 19.351 19.000 -0.052 0.000 1.197 126 A HN 0.813 nan 8.150 nan 0.000 0.484 127 F N 0.962 120.908 119.950 -0.006 0.000 2.529 127 F HA 0.611 5.138 4.527 -0.000 0.000 0.320 127 F C 0.442 176.250 175.800 0.014 0.000 1.118 127 F CA -0.099 57.907 58.000 0.009 0.000 0.915 127 F CB 2.822 41.836 39.000 0.024 0.000 1.161 127 F HN 0.512 nan 8.300 nan 0.000 0.445 128 S N 1.437 117.236 115.700 0.164 0.000 2.564 128 S HA 0.735 5.205 4.470 -0.000 0.000 0.274 128 S C -1.411 173.246 174.600 0.095 0.000 1.124 128 S CA -0.830 57.437 58.200 0.112 0.000 0.869 128 S CB 2.396 65.621 63.200 0.042 0.000 1.105 128 S HN 0.281 nan 8.310 nan 0.000 0.472 129 V N 3.091 123.056 119.914 0.085 0.000 2.443 129 V HA 0.412 4.531 4.120 -0.000 0.000 0.293 129 V C -2.651 173.446 176.094 0.005 0.000 1.021 129 V CA -2.045 60.276 62.300 0.034 0.000 0.848 129 V CB 1.715 33.552 31.823 0.025 0.000 0.998 129 V HN 0.600 nan 8.190 nan 0.000 0.424 130 P HA 0.268 nan 4.420 nan 0.000 0.271 130 P C -0.745 176.535 177.300 -0.034 0.000 1.220 130 P CA -0.110 62.976 63.100 -0.023 0.000 0.768 130 P CB 0.600 32.276 31.700 -0.040 0.000 0.848 134 E N -0.436 119.751 120.200 -0.022 0.000 2.316 134 E HA 0.654 5.004 4.350 -0.000 0.000 0.258 134 E C -0.770 175.813 176.600 -0.028 0.000 0.952 134 E CA -1.075 55.308 56.400 -0.028 0.000 0.818 134 E CB 2.852 32.526 29.700 -0.045 0.000 1.260 134 E HN -0.026 nan 8.360 nan 0.000 0.416 135 V N 2.434 122.329 119.914 -0.032 0.000 2.394 135 V HA 0.248 4.368 4.120 -0.000 0.000 0.282 135 V C -2.176 173.861 176.094 -0.096 0.000 1.031 135 V CA -1.700 60.582 62.300 -0.031 0.000 0.881 135 V CB 0.773 32.596 31.823 -0.002 0.000 0.982 135 V HN 0.556 nan 8.190 nan 0.000 0.451 136 P HA 0.125 nan 4.420 nan 0.000 0.268 136 P C -0.767 176.270 177.300 -0.438 0.000 1.205 136 P CA -0.093 62.772 63.100 -0.393 0.000 0.771 136 P CB 0.371 31.671 31.700 -0.667 0.000 0.858 137 D N 2.120 122.308 120.400 -0.354 0.000 2.467 137 D HA 0.139 4.779 4.640 -0.000 0.000 0.220 137 D C 0.133 176.315 176.300 -0.198 0.000 1.103 137 D CA -0.386 53.501 54.000 -0.187 0.000 0.886 137 D CB -0.195 40.561 40.800 -0.073 0.000 1.025 137 D HN 0.099 nan 8.370 nan 0.000 0.514 138 F N 2.220 122.211 119.950 0.069 0.000 2.451 138 F HA 0.054 4.581 4.527 -0.000 0.000 0.299 138 F C 2.373 178.222 175.800 0.082 0.000 1.101 138 F CA 0.693 58.740 58.000 0.079 0.000 1.436 138 F CB -0.283 38.766 39.000 0.081 0.000 1.074 138 F HN 0.516 nan 8.300 nan 0.000 0.553 139 A N -0.033 122.907 122.820 0.200 0.000 1.929 139 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 139 A C 2.563 180.220 177.584 0.121 0.000 1.176 139 A CA 1.472 53.596 52.037 0.145 0.000 0.628 139 A CB -1.353 17.709 19.000 0.102 0.000 0.816 139 A HN 0.362 nan 8.150 nan 0.000 0.444 140 G N -0.621 108.240 108.800 0.103 0.000 2.464 140 G HA2 0.012 3.972 3.960 -0.000 0.000 0.217 140 G HA3 0.012 3.972 3.960 -0.000 0.000 0.217 140 G C 1.415 176.435 174.900 0.201 0.000 1.138 140 G CA 0.726 45.896 45.100 0.117 0.000 0.793 140 G HN 0.408 nan 8.290 nan 0.000 0.539 141 L N -0.354 120.983 121.223 0.190 0.000 2.446 141 L HA 0.202 4.542 4.340 -0.000 0.000 0.219 141 L C 2.719 179.774 176.870 0.309 0.000 1.116 141 L CA 0.026 55.039 54.840 0.289 0.000 0.844 141 L CB -0.161 42.008 42.059 0.185 0.000 0.970 141 L HN 0.169 nan 8.230 nan 0.000 0.457 142 R N 1.041 121.678 120.500 0.229 0.000 2.112 142 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 142 R C -0.495 175.873 176.300 0.115 0.000 1.137 142 R CA 2.077 58.279 56.100 0.169 0.000 0.944 142 R CB -1.123 29.254 30.300 0.128 0.000 0.857 142 R HN 0.185 nan 8.270 nan 0.000 0.435 143 P HA -0.168 nan 4.420 nan 0.000 0.216 143 P C 0.321 177.531 177.300 -0.149 0.000 1.153 143 P CA 1.541 64.561 63.100 -0.134 0.000 0.858 143 P CB -0.228 31.286 31.700 -0.310 0.000 0.789 144 W N -1.070 120.280 121.300 0.084 0.000 2.467 144 W HA 0.019 4.679 4.660 0.000 0.000 0.275 144 W C 2.167 178.761 176.519 0.124 0.000 1.239 144 W CA 0.270 57.675 57.345 0.100 0.000 1.266 144 W CB -0.924 28.597 29.460 0.102 0.000 1.112 144 W HN -0.115 nan 8.180 nan 0.000 0.576 145 L N -0.336 121.074 121.223 0.313 0.000 2.056 145 L HA -0.193 4.146 4.340 -0.000 0.000 0.207 145 L C 2.271 179.241 176.870 0.167 0.000 1.078 145 L CA 1.071 56.041 54.840 0.215 0.000 0.749 145 L CB -0.894 41.229 42.059 0.107 0.000 0.901 145 L HN 0.037 nan 8.230 nan 0.000 0.433 146 L N -0.628 120.693 121.223 0.163 0.000 2.046 146 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 146 L C 2.813 179.793 176.870 0.183 0.000 1.077 146 L CA 1.328 56.307 54.840 0.231 0.000 0.747 146 L CB -0.500 41.656 42.059 0.161 0.000 0.896 146 L HN 0.210 nan 8.230 nan 0.000 0.432 147 R N -0.723 119.827 120.500 0.083 0.000 2.075 147 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 147 R C 2.306 178.587 176.300 -0.033 0.000 1.126 147 R CA 1.801 57.905 56.100 0.008 0.000 0.963 147 R CB -0.569 29.700 30.300 -0.051 0.000 0.858 147 R HN 0.325 nan 8.270 nan 0.000 0.435 148 T N 1.558 116.154 114.554 0.071 0.000 2.737 148 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 148 T C 1.881 176.574 174.700 -0.012 0.000 1.038 148 T CA 0.983 63.117 62.100 0.056 0.000 1.144 148 T CB -0.142 68.918 68.868 0.322 0.000 0.866 148 T HN 0.110 nan 8.240 nan 0.000 0.434 149 L N 0.696 121.911 121.223 -0.013 0.000 2.046 149 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 149 L C 2.818 179.447 176.870 -0.401 0.000 1.077 149 L CA 1.304 55.989 54.840 -0.257 0.000 0.747 149 L CB -0.463 41.257 42.059 -0.565 0.000 0.896 149 L HN 0.223 nan 8.230 nan 0.000 0.432 150 E N 0.022 120.080 120.200 -0.237 0.000 2.085 150 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 150 E C 2.003 178.539 176.600 -0.106 0.000 0.994 150 E CA 2.135 58.493 56.400 -0.068 0.000 0.801 150 E CB -0.188 29.563 29.700 0.084 0.000 0.743 150 E HN 0.326 nan 8.360 nan 0.000 0.453 151 T N 0.877 115.330 114.554 -0.169 0.000 2.708 151 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 151 T C 1.904 176.529 174.700 -0.125 0.000 1.037 151 T CA 1.393 63.384 62.100 -0.181 0.000 1.146 151 T CB -0.325 68.287 68.868 -0.426 0.000 0.865 151 T HN 0.124 nan 8.240 nan 0.000 0.435 152 L N 0.575 121.686 121.223 -0.188 0.000 2.042 152 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 152 L C 2.371 179.044 176.870 -0.328 0.000 1.076 152 L CA 1.161 55.788 54.840 -0.354 0.000 0.749 152 L CB -0.660 41.210 42.059 -0.314 0.000 0.893 152 L HN 0.260 nan 8.230 nan 0.000 0.432 153 L N -0.570 120.572 121.223 -0.135 0.000 2.549 153 L HA -0.119 4.221 4.340 -0.000 0.000 0.229 153 L C 2.161 179.058 176.870 0.045 0.000 1.158 153 L CA 0.720 55.564 54.840 0.008 0.000 0.842 153 L CB -0.317 41.720 42.059 -0.037 0.000 0.952 153 L HN 0.239 nan 8.230 nan 0.000 0.452 154 R N -0.884 119.615 120.500 -0.002 0.000 2.362 154 R HA 0.241 4.581 4.340 -0.000 0.000 0.227 154 R C 0.354 176.666 176.300 0.020 0.000 0.905 154 R CA -0.243 55.872 56.100 0.025 0.000 1.067 154 R CB 0.369 30.680 30.300 0.018 0.000 1.078 154 R HN 0.219 nan 8.270 nan 0.000 0.516 155 L N 1.801 123.014 121.223 -0.016 0.000 2.464 155 L HA 0.060 4.400 4.340 -0.000 0.000 0.264 155 L C 0.583 177.513 176.870 0.100 0.000 1.199 155 L CA -0.272 54.557 54.840 -0.018 0.000 0.818 155 L CB 0.455 42.412 42.059 -0.171 0.000 1.102 155 L HN 0.016 nan 8.230 nan 0.000 0.473 156 E N 2.298 122.547 120.200 0.082 0.000 2.384 156 E HA 0.159 4.509 4.350 -0.000 0.000 0.266 156 E C -0.452 176.272 176.600 0.207 0.000 1.012 156 E CA 0.088 56.554 56.400 0.109 0.000 0.901 156 E CB 0.554 30.290 29.700 0.058 0.000 0.967 156 E HN 0.368 nan 8.360 nan 0.000 0.435 157 R N 2.533 123.145 120.500 0.186 0.000 2.536 157 R HA 0.423 4.763 4.340 -0.000 0.000 0.279 157 R C -1.706 174.655 176.300 0.103 0.000 1.001 157 R CA -1.495 54.712 56.100 0.179 0.000 1.027 157 R CB 0.421 30.793 30.300 0.119 0.000 1.096 157 R HN 0.414 nan 8.270 nan 0.000 0.502 158 P HA 0.238 nan 4.420 nan 0.000 0.281 158 P C -1.237 176.224 177.300 0.268 0.000 1.249 158 P CA -0.319 62.831 63.100 0.083 0.000 0.810 158 P CB 0.654 32.360 31.700 0.010 0.000 1.008 159 F N 0.269 120.357 119.950 0.230 0.000 2.593 159 F HA 0.723 5.249 4.527 -0.000 0.000 0.320 159 F C -1.542 174.229 175.800 -0.048 0.000 1.060 159 F CA -1.753 56.300 58.000 0.089 0.000 0.940 159 F CB 1.182 40.213 39.000 0.052 0.000 1.268 159 F HN 0.142 nan 8.300 nan 0.000 0.475 160 L N 3.040 124.272 121.223 0.015 0.000 2.446 160 L HA 0.777 5.117 4.340 -0.000 0.000 0.268 160 L C -1.818 175.041 176.870 -0.017 0.000 0.975 160 L CA -0.548 54.176 54.840 -0.194 0.000 0.848 160 L CB 1.556 43.139 42.059 -0.794 0.000 1.225 160 L HN 0.641 nan 8.230 nan 0.000 0.410 161 V N 3.899 123.869 119.914 0.092 0.000 2.656 161 V HA 0.556 4.676 4.120 -0.000 0.000 0.307 161 V C -0.654 175.385 176.094 -0.092 0.000 1.051 161 V CA -0.749 61.570 62.300 0.031 0.000 0.893 161 V CB 2.191 34.069 31.823 0.091 0.000 0.999 161 V HN 0.769 nan 8.190 nan 0.000 0.426 162 N N 2.845 121.473 118.700 -0.120 0.000 2.444 162 N HA 0.549 5.289 4.740 -0.000 0.000 0.262 162 N C -1.148 174.225 175.510 -0.229 0.000 0.974 162 N CA -0.196 52.749 53.050 -0.175 0.000 0.933 162 N CB 1.602 40.006 38.487 -0.138 0.000 1.137 162 N HN 0.421 nan 8.380 nan 0.000 0.498 163 V N 3.839 123.545 119.914 -0.346 0.000 2.435 163 V HA 0.469 4.589 4.120 -0.000 0.000 0.290 163 V C -0.252 175.721 176.094 -0.200 0.000 1.030 163 V CA -0.891 61.193 62.300 -0.361 0.000 0.881 163 V CB 1.373 32.791 31.823 -0.675 0.000 0.983 163 V HN 0.672 nan 8.190 nan 0.000 0.445 164 N N 4.439 123.050 118.700 -0.149 0.000 2.399 164 N HA 0.574 5.314 4.740 -0.000 0.000 0.280 164 N C -1.427 174.035 175.510 -0.079 0.000 1.008 164 N CA -0.475 52.527 53.050 -0.081 0.000 0.894 164 N CB 2.554 40.991 38.487 -0.084 0.000 1.273 164 N HN 0.411 nan 8.380 nan 0.000 0.486 165 L N 3.728 124.935 121.223 -0.027 0.000 2.296 165 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 165 L C -2.205 174.599 176.870 -0.111 0.000 1.023 165 L CA -1.591 53.213 54.840 -0.059 0.000 0.812 165 L CB 1.370 43.452 42.059 0.039 0.000 1.223 165 L HN 0.271 nan 8.230 nan 0.000 0.421 166 P HA 0.133 nan 4.420 nan 0.000 0.271 166 P C 0.889 178.073 177.300 -0.194 0.000 1.233 166 P CA -0.330 62.650 63.100 -0.200 0.000 0.789 166 P CB 0.679 32.216 31.700 -0.272 0.000 0.951 167 L N 0.217 121.341 121.223 -0.165 0.000 2.083 167 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 167 L C 1.024 177.805 176.870 -0.149 0.000 1.083 167 L CA 1.708 56.458 54.840 -0.151 0.000 0.752 167 L CB -0.326 41.657 42.059 -0.127 0.000 0.899 167 L HN 0.335 nan 8.230 nan 0.000 0.433 168 R N -0.489 119.905 120.500 -0.178 0.000 2.629 168 R HA 0.292 4.632 4.340 -0.000 0.000 0.275 168 R C -2.472 173.656 176.300 -0.286 0.000 1.719 168 R CA -1.544 54.462 56.100 -0.156 0.000 1.472 168 R CB 1.014 31.259 30.300 -0.092 0.000 1.237 168 R HN -0.058 nan 8.270 nan 0.000 0.589 169 P HA 0.062 nan 4.420 nan 0.000 0.272 169 P C -0.152 176.731 177.300 -0.695 0.000 1.223 169 P CA -0.339 62.239 63.100 -0.871 0.000 0.784 169 P CB 0.792 31.518 31.700 -1.623 0.000 0.923 170 K N 0.084 120.178 120.400 -0.510 0.000 2.520 170 K HA 0.541 4.860 4.320 -0.000 0.000 0.206 170 K C 0.369 177.067 176.600 0.164 0.000 1.122 170 K CA -0.497 55.742 56.287 -0.080 0.000 1.045 170 K CB 0.551 32.985 32.500 -0.110 0.000 0.932 170 K HN 0.534 nan 8.250 nan 0.000 0.571 171 G N 0.845 109.678 108.800 0.056 0.000 2.430 171 G HA2 0.412 4.372 3.960 -0.000 0.000 0.300 171 G HA3 0.412 4.372 3.960 -0.000 0.000 0.300 171 G C -2.374 172.748 174.900 0.370 0.000 1.330 171 G CA -0.889 44.499 45.100 0.481 0.000 0.813 171 G HN 0.104 nan 8.290 nan 0.000 0.487 172 F N -0.335 119.692 119.950 0.128 0.000 2.565 172 F HA 0.869 5.396 4.527 -0.000 0.000 0.313 172 F C -1.578 174.099 175.800 -0.205 0.000 1.091 172 F CA -1.066 56.913 58.000 -0.034 0.000 0.915 172 F CB 2.194 41.187 39.000 -0.012 0.000 1.208 172 F HN 0.527 nan 8.300 nan 0.000 0.453 173 L N 5.282 125.961 121.223 -0.907 0.000 2.493 173 L HA 0.422 4.762 4.340 -0.000 0.000 0.265 173 L C -1.874 174.542 176.870 -0.757 0.000 0.954 173 L CA -0.560 53.917 54.840 -0.605 0.000 0.844 173 L CB 1.729 43.547 42.059 -0.401 0.000 1.302 173 L HN 0.694 nan 8.230 nan 0.000 0.405 174 W N 3.567 124.706 121.300 -0.268 0.000 2.287 174 W HA 0.566 5.226 4.660 -0.000 0.000 0.313 174 W C 0.459 176.890 176.519 -0.146 0.000 1.267 174 W CA 0.098 57.337 57.345 -0.177 0.000 1.201 174 W CB 1.561 31.005 29.460 -0.027 0.000 1.196 174 W HN 0.616 nan 8.180 nan 0.000 0.536 175 T N 0.594 115.217 114.554 0.114 0.000 2.865 175 T HA 0.723 5.073 4.350 -0.000 0.000 0.294 175 T C -0.552 174.179 174.700 0.052 0.000 1.119 175 T CA -1.418 60.714 62.100 0.054 0.000 1.007 175 T CB 1.886 70.757 68.868 0.006 0.000 1.225 175 T HN 0.547 nan 8.240 nan 0.000 0.515 176 R N 0.516 121.033 120.500 0.029 0.000 2.720 176 R HA 0.562 4.901 4.340 -0.000 0.000 0.272 176 R C -0.221 176.089 176.300 0.018 0.000 0.991 176 R CA -1.017 55.092 56.100 0.015 0.000 1.010 176 R CB 1.235 31.537 30.300 0.003 0.000 1.141 176 R HN 0.803 nan 8.270 nan 0.000 0.494 177 Q N 1.573 121.379 119.800 0.010 0.000 2.337 177 Q HA 0.027 4.367 4.340 -0.000 0.000 0.270 177 Q C -0.611 175.421 176.000 0.054 0.000 1.002 177 Q CA 0.032 55.848 55.803 0.022 0.000 0.888 177 Q CB 1.005 29.749 28.738 0.011 0.000 1.222 177 Q HN 0.650 nan 8.270 nan 0.000 0.400 178 S N 2.810 118.555 115.700 0.076 0.000 2.528 178 S HA 0.363 4.832 4.470 -0.000 0.000 0.277 178 S C -0.638 174.042 174.600 0.133 0.000 1.297 178 S CA -0.601 57.658 58.200 0.099 0.000 1.052 178 S CB 0.348 63.619 63.200 0.118 0.000 0.917 178 S HN 0.499 nan 8.310 nan 0.000 0.492 179 V N 4.156 124.143 119.914 0.121 0.000 2.462 179 V HA 0.681 4.801 4.120 -0.000 0.000 0.288 179 V C -0.564 175.603 176.094 0.121 0.000 1.020 179 V CA -0.919 61.470 62.300 0.147 0.000 0.857 179 V CB 0.749 32.647 31.823 0.125 0.000 1.013 179 V HN 0.873 nan 8.190 nan 0.000 0.431 180 R N 3.026 123.621 120.500 0.159 0.000 2.740 180 R HA 0.891 5.231 4.340 -0.000 0.000 0.282 180 R C 0.017 176.388 176.300 0.118 0.000 0.969 180 R CA -0.369 55.778 56.100 0.078 0.000 0.918 180 R CB 2.530 32.818 30.300 -0.021 0.000 1.175 180 R HN 0.963 nan 8.270 nan 0.000 0.464 181 A N 1.809 124.649 122.820 0.034 0.000 2.332 181 A HA 0.422 4.742 4.320 -0.000 0.000 0.258 181 A C -1.123 176.455 177.584 -0.009 0.000 1.087 181 A CA 0.122 52.200 52.037 0.069 0.000 0.802 181 A CB 0.282 19.294 19.000 0.019 0.000 1.042 181 A HN 0.590 nan 8.150 nan 0.000 0.489 182 Y N -0.753 119.525 120.300 -0.036 0.000 2.562 182 Y HA 0.511 5.061 4.550 -0.000 0.000 0.343 182 Y C 0.262 176.143 175.900 -0.032 0.000 1.025 182 Y CA -0.547 57.529 58.100 -0.041 0.000 1.082 182 Y CB 1.929 40.344 38.460 -0.075 0.000 1.264 182 Y HN 0.758 nan 8.280 nan 0.000 0.478 183 E N 0.743 121.000 120.200 0.094 0.000 2.145 183 E HA 0.485 4.834 4.350 -0.000 0.000 0.270 183 E C -0.376 176.280 176.600 0.093 0.000 0.906 183 E CA -0.703 55.733 56.400 0.060 0.000 0.761 183 E CB 0.952 30.661 29.700 0.016 0.000 1.116 183 E HN 0.873 nan 8.360 nan 0.000 0.408 184 G N 2.227 111.067 108.800 0.066 0.000 2.406 184 G HA2 0.382 4.341 3.960 -0.000 0.000 0.251 184 G HA3 0.382 4.341 3.960 -0.000 0.000 0.251 184 G C -0.640 174.312 174.900 0.086 0.000 1.271 184 G CA -0.270 44.866 45.100 0.061 0.000 0.859 184 G HN 0.364 nan 8.290 nan 0.000 0.540 185 V N 2.758 122.749 119.914 0.129 0.000 2.524 185 V HA 0.321 4.441 4.120 -0.000 0.000 0.297 185 V C -0.425 175.816 176.094 0.245 0.000 1.035 185 V CA -0.662 61.730 62.300 0.154 0.000 0.867 185 V CB 1.791 33.696 31.823 0.136 0.000 1.004 185 V HN 0.570 nan 8.190 nan 0.000 0.426 186 V N 6.294 126.351 119.914 0.239 0.000 2.378 186 V HA 0.547 4.666 4.120 -0.000 0.000 0.288 186 V C -0.405 175.847 176.094 0.264 0.000 1.016 186 V CA -0.523 61.969 62.300 0.320 0.000 0.840 186 V CB 1.775 33.778 31.823 0.300 0.000 0.994 186 V HN 0.809 nan 8.190 nan 0.000 0.431 187 I N 6.496 127.245 120.570 0.299 0.000 2.359 187 I HA 0.680 4.850 4.170 -0.000 0.000 0.284 187 I C -2.761 173.529 176.117 0.288 0.000 1.018 187 I CA -2.276 59.187 61.300 0.271 0.000 1.173 187 I CB 1.762 39.910 38.000 0.246 0.000 1.326 187 I HN 0.335 nan 8.210 nan 0.000 0.462 188 P HA 0.540 nan 4.420 nan 0.000 0.272 188 P C -0.204 176.943 177.300 -0.254 0.000 1.230 188 P CA -0.193 62.843 63.100 -0.106 0.000 0.788 188 P CB 0.960 32.608 31.700 -0.086 0.000 0.949 189 G N 0.018 108.355 108.800 -0.772 0.000 2.600 189 G HA2 0.519 4.478 3.960 -0.000 0.000 0.293 189 G HA3 0.519 4.478 3.960 -0.000 0.000 0.293 189 G C -1.841 172.189 174.900 -1.449 0.000 1.408 189 G CA -0.540 43.943 45.100 -1.028 0.000 0.782 189 G HN 0.402 nan 8.290 nan 0.000 0.482 190 E N 0.003 119.612 120.200 -0.985 0.000 2.293 190 E HA 0.382 4.732 4.350 -0.000 0.000 0.270 190 E C -1.191 175.354 176.600 -0.090 0.000 0.879 190 E CA -0.849 55.229 56.400 -0.537 0.000 0.756 190 E CB 2.365 31.911 29.700 -0.257 0.000 1.208 190 E HN 0.662 nan 8.360 nan 0.000 0.428 191 D N 1.615 122.105 120.400 0.150 0.000 2.383 191 D HA 0.088 4.728 4.640 -0.000 0.000 0.248 191 D C -1.547 174.809 176.300 0.092 0.000 1.170 191 D CA -1.748 52.399 54.000 0.244 0.000 0.977 191 D CB 0.318 41.219 40.800 0.168 0.000 1.120 191 D HN 0.100 nan 8.370 nan 0.000 0.481 192 P HA -0.195 nan 4.420 nan 0.000 0.223 192 P C 0.738 178.051 177.300 0.020 0.000 1.140 192 P CA 1.241 64.365 63.100 0.041 0.000 0.783 192 P CB 0.035 31.757 31.700 0.037 0.000 0.759 193 M N -1.741 117.869 119.600 0.017 0.000 2.475 193 M HA 0.275 4.755 4.480 -0.000 0.000 0.261 193 M C 1.209 177.504 176.300 -0.008 0.000 1.177 193 M CA 0.499 55.801 55.300 0.004 0.000 0.979 193 M CB 0.036 32.638 32.600 0.003 0.000 1.482 193 M HN 0.024 nan 8.290 nan 0.000 0.484 194 G N 1.439 110.230 108.800 -0.016 0.000 2.212 194 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.266 194 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.266 194 G C 0.182 175.045 174.900 -0.062 0.000 0.978 194 G CA 0.077 45.153 45.100 -0.041 0.000 0.632 194 G HN 0.472 nan 8.290 nan 0.000 0.537 195 R N 1.914 122.389 120.500 -0.041 0.000 2.489 195 R HA 0.392 4.731 4.340 -0.000 0.000 0.287 195 R C -2.036 174.202 176.300 -0.104 0.000 1.053 195 R CA -0.886 55.184 56.100 -0.049 0.000 1.036 195 R CB 0.585 30.878 30.300 -0.012 0.000 0.966 195 R HN 0.267 nan 8.270 nan 0.000 0.432 196 P HA 0.124 nan 4.420 nan 0.000 0.277 196 P C -1.092 176.001 177.300 -0.346 0.000 1.240 196 P CA -0.081 62.798 63.100 -0.369 0.000 0.798 196 P CB 0.727 32.228 31.700 -0.331 0.000 0.979 197 F N -0.282 119.342 119.950 -0.545 0.000 2.745 197 F HA 0.674 5.201 4.527 -0.000 0.000 0.316 197 F C -1.930 173.352 175.800 -0.863 0.000 1.155 197 F CA -1.613 56.023 58.000 -0.606 0.000 0.937 197 F CB 0.688 39.394 39.000 -0.491 0.000 1.361 197 F HN 0.134 nan 8.300 nan 0.000 0.472 198 Y N -0.060 120.216 120.300 -0.041 0.000 2.462 198 Y HA 0.515 5.065 4.550 -0.000 0.000 0.346 198 Y C -1.347 174.299 175.900 -0.423 0.000 0.976 198 Y CA -1.180 56.792 58.100 -0.213 0.000 1.044 198 Y CB 1.848 40.151 38.460 -0.263 0.000 1.230 198 Y HN 0.677 nan 8.280 nan 0.000 0.455 199 W N 3.007 124.279 121.300 -0.047 0.000 2.469 199 W HA 0.608 5.268 4.660 -0.000 0.000 0.320 199 W C -1.331 175.080 176.519 -0.180 0.000 1.086 199 W CA -0.533 56.738 57.345 -0.123 0.000 1.211 199 W CB 1.012 30.505 29.460 0.056 0.000 1.298 199 W HN 0.238 nan 8.180 nan 0.000 0.525 200 F N 2.306 122.490 119.950 0.391 0.000 2.444 200 F HA 0.572 5.099 4.527 -0.000 0.000 0.342 200 F C 0.472 176.383 175.800 0.184 0.000 1.121 200 F CA -1.809 56.325 58.000 0.224 0.000 0.997 200 F CB 1.638 40.722 39.000 0.140 0.000 1.130 200 F HN 0.405 nan 8.300 nan 0.000 0.454 201 A N 4.294 127.313 122.820 0.333 0.000 3.365 201 A HA 0.436 4.755 4.320 -0.000 0.000 0.258 201 A C -2.745 174.945 177.584 0.177 0.000 0.964 201 A CA -1.153 51.007 52.037 0.205 0.000 0.988 201 A CB -0.399 18.682 19.000 0.135 0.000 1.193 201 A HN 0.369 nan 8.150 nan 0.000 0.508 202 P HA 0.264 nan 4.420 nan 0.000 0.268 202 P C -0.525 176.939 177.300 0.274 0.000 1.205 202 P CA 0.267 63.482 63.100 0.191 0.000 0.771 202 P CB 0.677 32.446 31.700 0.116 0.000 0.858 203 R N 2.862 123.495 120.500 0.222 0.000 2.686 203 R HA 0.650 4.990 4.340 -0.000 0.000 0.286 203 R C -2.755 173.383 176.300 -0.270 0.000 0.969 203 R CA -2.559 53.587 56.100 0.077 0.000 0.898 203 R CB 1.387 31.702 30.300 0.025 0.000 1.183 203 R HN 0.227 nan 8.270 nan 0.000 0.456 204 P HA 0.010 nan 4.420 nan 0.000 0.269 204 P C 0.408 177.473 177.300 -0.392 0.000 1.209 204 P CA -0.268 62.268 63.100 -0.941 0.000 0.776 204 P CB 0.950 32.245 31.700 -0.675 0.000 0.876 205 L N 0.776 121.814 121.223 -0.309 0.000 2.395 205 L HA 0.007 4.347 4.340 -0.000 0.000 0.218 205 L C 1.370 178.179 176.870 -0.102 0.000 1.130 205 L CA 1.156 55.906 54.840 -0.150 0.000 0.826 205 L CB -0.593 41.405 42.059 -0.102 0.000 0.941 205 L HN 0.547 nan 8.230 nan 0.000 0.451 206 K N -1.038 119.298 120.400 -0.108 0.000 2.533 206 K HA 0.417 4.737 4.320 -0.000 0.000 0.284 206 K C -1.060 175.513 176.600 -0.045 0.000 1.025 206 K CA -0.902 55.350 56.287 -0.058 0.000 0.900 206 K CB 1.485 33.962 32.500 -0.039 0.000 1.519 206 K HN -0.218 nan 8.250 nan 0.000 0.432 207 E N 0.438 120.633 120.200 -0.008 0.000 2.374 207 E HA 0.281 4.631 4.350 -0.000 0.000 0.260 207 E C -0.264 176.365 176.600 0.048 0.000 1.101 207 E CA -0.599 55.816 56.400 0.025 0.000 0.907 207 E CB 1.057 30.787 29.700 0.050 0.000 1.014 207 E HN 0.600 nan 8.360 nan 0.000 0.427 208 A N 2.735 125.609 122.820 0.089 0.000 2.546 208 A HA -0.038 4.282 4.320 -0.000 0.000 0.243 208 A C 0.076 177.739 177.584 0.132 0.000 1.063 208 A CA 0.198 52.308 52.037 0.123 0.000 0.757 208 A CB -0.007 19.097 19.000 0.173 0.000 0.991 208 A HN 0.554 nan 8.150 nan 0.000 0.503 209 E N 1.257 121.485 120.200 0.047 0.000 2.366 209 E HA 0.127 4.477 4.350 -0.000 0.000 0.266 209 E C 0.078 176.525 176.600 -0.255 0.000 1.051 209 E CA -0.347 56.007 56.400 -0.076 0.000 0.884 209 E CB 0.726 30.377 29.700 -0.081 0.000 1.006 209 E HN 0.768 nan 8.360 nan 0.000 0.417 210 E N 0.445 120.268 120.200 -0.629 0.000 2.415 210 E HA 0.026 4.376 4.350 -0.000 0.000 0.263 210 E C 0.601 176.766 176.600 -0.724 0.000 0.995 210 E CA 0.858 56.431 56.400 -1.378 0.000 0.915 210 E CB 0.176 29.178 29.700 -1.163 0.000 0.951 210 E HN 0.730 nan 8.360 nan 0.000 0.449 211 G N 3.065 111.513 108.800 -0.587 0.000 2.232 211 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.226 211 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.226 211 G C 0.369 175.276 174.900 0.011 0.000 0.996 211 G CA 0.272 45.267 45.100 -0.176 0.000 0.626 211 G HN 0.795 nan 8.290 nan 0.000 0.509 212 T N -0.446 114.148 114.554 0.067 0.000 2.899 212 T HA 0.494 4.843 4.350 -0.000 0.000 0.284 212 T C 1.478 176.275 174.700 0.162 0.000 1.004 212 T CA 0.657 62.821 62.100 0.106 0.000 1.043 212 T CB 1.569 70.496 68.868 0.098 0.000 1.013 212 T HN 0.299 nan 8.240 nan 0.000 0.518 213 D N 1.136 121.587 120.400 0.084 0.000 2.123 213 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 213 D C 1.932 178.269 176.300 0.061 0.000 0.992 213 D CA 1.193 55.219 54.000 0.043 0.000 0.833 213 D CB -0.344 40.452 40.800 -0.007 0.000 0.954 213 D HN 0.643 nan 8.370 nan 0.000 0.455 214 R N -0.990 119.564 120.500 0.091 0.000 2.066 214 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 214 R C 2.251 178.615 176.300 0.107 0.000 1.131 214 R CA 1.392 57.541 56.100 0.081 0.000 0.955 214 R CB -0.529 29.834 30.300 0.104 0.000 0.851 214 R HN 0.335 nan 8.270 nan 0.000 0.432 215 W N 0.882 122.184 121.300 0.003 0.000 2.355 215 W HA -0.201 4.459 4.660 -0.000 0.000 0.309 215 W C 2.070 178.607 176.519 0.030 0.000 1.206 215 W CA 2.123 59.476 57.345 0.013 0.000 1.284 215 W CB -0.477 28.995 29.460 0.019 0.000 1.145 215 W HN 0.170 nan 8.180 nan 0.000 0.502 216 A N -0.082 122.882 122.820 0.240 0.000 1.892 216 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 216 A C 2.019 179.538 177.584 -0.108 0.000 1.188 216 A CA 2.757 54.858 52.037 0.106 0.000 0.631 216 A CB -1.352 17.737 19.000 0.149 0.000 0.822 216 A HN 0.225 nan 8.150 nan 0.000 0.447 217 V N -0.370 119.476 119.914 -0.112 0.000 2.427 217 V HA -0.205 3.914 4.120 -0.000 0.000 0.248 217 V C 2.995 178.942 176.094 -0.245 0.000 1.051 217 V CA 1.792 63.991 62.300 -0.168 0.000 1.048 217 V CB -1.101 30.654 31.823 -0.114 0.000 0.666 217 V HN 0.639 nan 8.190 nan 0.000 0.456 218 A N -0.878 121.782 122.820 -0.267 0.000 1.972 218 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 218 A C 2.096 179.426 177.584 -0.423 0.000 1.169 218 A CA 1.230 53.089 52.037 -0.296 0.000 0.635 218 A CB -0.309 18.533 19.000 -0.263 0.000 0.810 218 A HN 0.519 nan 8.150 nan 0.000 0.446 219 Q N -1.536 117.897 119.800 -0.611 0.000 2.435 219 Q HA 0.121 4.461 4.340 -0.000 0.000 0.207 219 Q C 1.302 176.808 176.000 -0.825 0.000 0.956 219 Q CA 0.914 56.268 55.803 -0.748 0.000 0.917 219 Q CB 0.039 28.204 28.738 -0.956 0.000 0.997 219 Q HN 1.016 nan 8.270 nan 0.000 0.497 220 G N 0.090 108.504 108.800 -0.643 0.000 2.159 220 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.227 220 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.227 220 G C -0.263 174.259 174.900 -0.632 0.000 0.986 220 G CA -0.324 44.411 45.100 -0.607 0.000 0.651 220 G HN 0.201 nan 8.290 nan 0.000 0.523 221 F N 0.496 120.263 119.950 -0.306 0.000 2.397 221 F HA 0.637 5.163 4.527 -0.000 0.000 0.331 221 F C 1.004 176.607 175.800 -0.328 0.000 1.090 221 F CA -1.231 56.588 58.000 -0.301 0.000 1.065 221 F CB 1.534 40.398 39.000 -0.226 0.000 1.184 221 F HN -0.051 nan 8.300 nan 0.000 0.499 222 V N 2.078 121.909 119.914 -0.139 0.000 2.585 222 V HA 0.106 4.226 4.120 -0.000 0.000 0.296 222 V C 0.261 176.134 176.094 -0.369 0.000 1.035 222 V CA -0.014 62.161 62.300 -0.208 0.000 1.084 222 V CB 0.979 32.775 31.823 -0.045 0.000 0.953 222 V HN 0.781 nan 8.190 nan 0.000 0.483 223 S N 4.587 120.092 115.700 -0.324 0.000 2.437 223 S HA 0.762 5.232 4.470 -0.000 0.000 0.305 223 S C -0.257 174.075 174.600 -0.447 0.000 1.109 223 S CA -0.198 57.782 58.200 -0.367 0.000 1.099 223 S CB 1.072 64.163 63.200 -0.181 0.000 1.004 223 S HN 1.104 nan 8.310 nan 0.000 0.475 224 A N 4.341 126.799 122.820 -0.602 0.000 2.332 224 A HA 0.667 4.987 4.320 -0.000 0.000 0.300 224 A C -0.294 177.227 177.584 -0.105 0.000 1.153 224 A CA -0.649 51.104 52.037 -0.473 0.000 0.764 224 A CB 1.078 19.546 19.000 -0.887 0.000 1.174 224 A HN 0.710 nan 8.150 nan 0.000 0.467 225 T N 5.625 120.167 114.554 -0.020 0.000 2.770 225 T HA 0.588 4.937 4.350 -0.000 0.000 0.283 225 T C -2.833 171.913 174.700 0.077 0.000 0.988 225 T CA -1.164 60.972 62.100 0.061 0.000 0.957 225 T CB 1.495 70.350 68.868 -0.021 0.000 0.930 225 T HN 0.521 nan 8.240 nan 0.000 0.443 226 P HA 0.361 nan 4.420 nan 0.000 0.281 226 P C -0.809 176.454 177.300 -0.061 0.000 1.252 226 P CA -0.470 62.642 63.100 0.020 0.000 0.778 226 P CB 0.935 32.608 31.700 -0.044 0.000 0.895 227 L N 3.871 125.023 121.223 -0.119 0.000 2.334 227 L HA 0.587 4.927 4.340 -0.000 0.000 0.272 227 L C 1.200 177.955 176.870 -0.191 0.000 1.020 227 L CA -1.057 53.684 54.840 -0.165 0.000 0.812 227 L CB 1.395 43.332 42.059 -0.203 0.000 1.264 227 L HN 0.370 nan 8.230 nan 0.000 0.439 228 R N 1.770 122.173 120.500 -0.162 0.000 2.604 228 R HA 0.515 4.855 4.340 -0.000 0.000 0.287 228 R C -0.008 176.217 176.300 -0.125 0.000 0.970 228 R CA -0.873 55.154 56.100 -0.122 0.000 0.946 228 R CB 1.510 31.763 30.300 -0.080 0.000 1.127 228 R HN 0.586 nan 8.270 nan 0.000 0.473 229 L N -0.106 121.084 121.223 -0.055 0.000 2.307 229 L HA 0.064 4.404 4.340 -0.000 0.000 0.211 229 L C 0.424 177.272 176.870 -0.036 0.000 1.099 229 L CA 0.458 55.279 54.840 -0.032 0.000 0.816 229 L CB -0.046 42.054 42.059 0.068 0.000 0.952 229 L HN 0.746 nan 8.230 nan 0.000 0.455 230 D N 0.767 121.155 120.400 -0.020 0.000 2.338 230 D HA 0.088 4.728 4.640 -0.000 0.000 0.255 230 D C 0.788 177.080 176.300 -0.013 0.000 1.237 230 D CA 0.168 54.163 54.000 -0.009 0.000 0.883 230 D CB 1.051 41.853 40.800 0.002 0.000 1.087 230 D HN 0.064 nan 8.370 nan 0.000 0.485 231 L N 2.676 123.902 121.223 0.004 0.000 2.591 231 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 231 L C 0.894 177.799 176.870 0.058 0.000 1.133 231 L CA 0.085 54.949 54.840 0.039 0.000 0.880 231 L CB -0.316 41.800 42.059 0.094 0.000 1.033 231 L HN 0.243 nan 8.230 nan 0.000 0.450 232 T N 0.397 114.972 114.554 0.036 0.000 2.902 232 T HA -0.046 4.304 4.350 -0.000 0.000 0.301 232 T C 0.235 174.955 174.700 0.033 0.000 1.012 232 T CA -0.013 62.107 62.100 0.034 0.000 1.151 232 T CB 0.799 69.680 68.868 0.021 0.000 0.946 232 T HN 0.029 nan 8.240 nan 0.000 0.542 233 D N 3.216 123.637 120.400 0.035 0.000 2.494 233 D HA 0.030 4.670 4.640 -0.000 0.000 0.217 233 D C 1.432 177.744 176.300 0.020 0.000 1.153 233 D CA -0.695 53.324 54.000 0.031 0.000 0.954 233 D CB 0.495 41.316 40.800 0.034 0.000 1.034 233 D HN 0.576 nan 8.370 nan 0.000 0.518 234 E N 1.944 122.153 120.200 0.015 0.000 2.401 234 E HA -0.181 4.168 4.350 -0.000 0.000 0.199 234 E C 1.099 177.704 176.600 0.008 0.000 1.023 234 E CA 0.869 57.275 56.400 0.010 0.000 0.859 234 E CB -0.852 28.852 29.700 0.007 0.000 0.780 234 E HN 0.420 nan 8.360 nan 0.000 0.523 235 T N -1.266 113.293 114.554 0.009 0.000 3.160 235 T HA 0.092 4.442 4.350 -0.000 0.000 0.257 235 T C 1.229 175.933 174.700 0.007 0.000 1.147 235 T CA -0.020 62.084 62.100 0.006 0.000 1.064 235 T CB -0.202 68.670 68.868 0.007 0.000 0.949 235 T HN 0.185 nan 8.240 nan 0.000 0.526 236 R N -0.229 120.277 120.500 0.009 0.000 2.642 236 R HA 0.429 4.769 4.340 -0.000 0.000 0.435 236 R C 1.063 177.368 176.300 0.007 0.000 1.046 236 R CA -0.171 55.934 56.100 0.008 0.000 1.103 236 R CB 0.168 30.474 30.300 0.009 0.000 1.425 236 R HN 0.306 nan 8.270 nan 0.000 0.586 237 L N 0.341 121.568 121.223 0.007 0.000 2.156 237 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 237 L C 0.677 177.549 176.870 0.004 0.000 1.095 237 L CA 1.521 56.365 54.840 0.006 0.000 0.770 237 L CB 0.135 42.197 42.059 0.006 0.000 0.914 237 L HN 0.167 nan 8.230 nan 0.000 0.439 238 Q N 0.580 120.382 119.800 0.003 0.000 2.851 238 Q HA 0.248 4.587 4.340 -0.000 0.000 0.331 238 Q C -1.872 174.129 176.000 0.002 0.000 0.979 238 Q CA -1.270 54.534 55.803 0.002 0.000 0.955 238 Q CB 0.533 29.272 28.738 0.001 0.000 1.298 238 Q HN 0.237 nan 8.270 nan 0.000 0.432 239 P HA 0.000 nan 4.420 nan 0.000 0.216 239 P CA 0.000 63.101 63.100 0.002 0.000 0.800 239 P CB 0.000 31.701 31.700 0.002 0.000 0.726