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 2hsz_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTQFKLIGF DLDGTLVNSL PDLALSINSA LKDVNLPQAS ENLVXTWIGN DATA SEQUENCE GADVLSQRAV DWACKQAEKE LTEDEFKYFK RQFGFYYGEN LCNISRLYPN DATA SEQUENCE VKETLEALKA QGYILAVVTN KPTKHVQPIL TAFGIDHLFS EXLGGQSLPE DATA SEQUENCE IKPHPAPFYY LCGKFGLYPK QILFVGDSQN DIFAAHSAGC AVVGLTYGYN DATA SEQUENCE YNIPIAQSKP DWIFDDFADI LKITQ 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 0 G C 0.000 174.906 174.900 0.010 0.000 0.946 0 G CA 0.000 45.100 45.100 0.001 0.000 0.502 3 Q N 0.160 119.740 119.800 -0.368 0.000 2.435 3 Q HA 0.151 4.488 4.340 -0.004 0.000 0.207 3 Q C -0.525 175.369 176.000 -0.178 0.000 0.956 3 Q CA 0.367 55.988 55.803 -0.304 0.000 0.917 3 Q CB -0.337 28.167 28.738 -0.390 0.000 0.997 3 Q HN 0.576 nan 8.270 nan 0.000 0.497 4 F N 1.646 121.690 119.950 0.156 0.000 2.412 4 F HA 0.283 4.808 4.527 -0.004 0.000 0.348 4 F C 1.072 177.017 175.800 0.242 0.000 1.102 4 F CA -0.646 57.462 58.000 0.179 0.000 1.196 4 F CB 1.116 40.202 39.000 0.144 0.000 1.144 4 F HN -0.160 nan 8.300 nan 0.000 0.541 5 K N 2.326 122.937 120.400 0.352 0.000 2.367 5 K HA 0.330 4.647 4.320 -0.004 0.000 0.195 5 K C -0.357 176.379 176.600 0.227 0.000 1.060 5 K CA 0.250 56.674 56.287 0.228 0.000 1.022 5 K CB 0.774 33.356 32.500 0.136 0.000 0.894 5 K HN 0.611 nan 8.250 nan 0.000 0.540 6 L N 0.750 122.087 121.223 0.190 0.000 2.455 6 L HA 0.520 4.857 4.340 -0.004 0.000 0.264 6 L C -1.666 175.157 176.870 -0.077 0.000 0.968 6 L CA -0.743 54.116 54.840 0.032 0.000 0.827 6 L CB 1.805 43.816 42.059 -0.080 0.000 1.317 6 L HN -0.113 nan 8.230 nan 0.000 0.407 7 I N 4.036 124.509 120.570 -0.162 0.000 2.410 7 I HA 0.523 4.691 4.170 -0.004 0.000 0.286 7 I C 0.336 176.178 176.117 -0.458 0.000 1.009 7 I CA -0.521 60.517 61.300 -0.437 0.000 1.111 7 I CB 1.799 39.465 38.000 -0.557 0.000 1.262 7 I HN 0.670 nan 8.210 nan 0.000 0.443 8 G N 5.213 113.671 108.800 -0.570 0.000 2.410 8 G HA2 0.776 4.734 3.960 -0.004 0.000 0.330 8 G HA3 0.776 4.734 3.960 -0.004 0.000 0.330 8 G C -1.279 172.892 174.900 -1.215 0.000 1.142 8 G CA -0.283 44.592 45.100 -0.375 0.000 0.902 8 G HN 0.363 nan 8.290 nan 0.000 0.491 9 F N -0.203 119.505 119.950 -0.402 0.000 2.569 9 F HA 0.323 4.847 4.527 -0.004 0.000 0.312 9 F C 0.043 175.724 175.800 -0.199 0.000 1.109 9 F CA -0.902 56.826 58.000 -0.454 0.000 0.919 9 F CB 2.426 41.379 39.000 -0.079 0.000 1.211 9 F HN 0.419 nan 8.300 nan 0.000 0.446 10 D N 1.419 121.830 120.400 0.019 0.000 2.371 10 D HA 0.200 4.837 4.640 -0.004 0.000 0.242 10 D C 0.331 176.712 176.300 0.134 0.000 1.218 10 D CA 0.104 54.225 54.000 0.201 0.000 0.945 10 D CB 1.091 42.016 40.800 0.207 0.000 1.137 10 D HN 0.572 nan 8.370 nan 0.000 0.464 11 L N 0.283 121.574 121.223 0.112 0.000 2.630 11 L HA 0.194 4.532 4.340 -0.004 0.000 0.180 11 L C -0.130 176.795 176.870 0.091 0.000 1.221 11 L CA -0.190 54.694 54.840 0.073 0.000 0.853 11 L CB 0.043 42.139 42.059 0.063 0.000 1.172 11 L HN 0.328 nan 8.230 nan 0.000 0.508 12 D N 1.217 121.694 120.400 0.128 0.000 2.412 12 D HA 0.211 4.849 4.640 -0.004 0.000 0.257 12 D C 0.821 177.150 176.300 0.047 0.000 1.217 12 D CA 1.257 55.372 54.000 0.191 0.000 0.897 12 D CB 0.847 41.817 40.800 0.284 0.000 1.132 12 D HN 0.669 nan 8.370 nan 0.000 0.493 13 G N 2.280 111.042 108.800 -0.064 0.000 2.176 13 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.253 13 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.253 13 G C 1.008 175.785 174.900 -0.205 0.000 0.979 13 G CA 0.621 45.407 45.100 -0.523 0.000 0.641 13 G HN 0.544 nan 8.290 nan 0.000 0.530 14 T N -0.639 113.927 114.554 0.020 0.000 3.221 14 T HA 0.336 4.683 4.350 -0.004 0.000 0.250 14 T C 2.294 177.091 174.700 0.162 0.000 0.988 14 T CA 0.894 63.035 62.100 0.069 0.000 1.163 14 T CB 0.074 68.988 68.868 0.076 0.000 1.098 14 T HN 0.133 nan 8.240 nan 0.000 0.422 15 L N 0.837 122.114 121.223 0.091 0.000 2.221 15 L HA 0.321 4.659 4.340 -0.004 0.000 0.202 15 L C 0.043 176.869 176.870 -0.073 0.000 1.074 15 L CA 0.483 55.265 54.840 -0.097 0.000 0.795 15 L CB 0.324 42.306 42.059 -0.129 0.000 0.960 15 L HN 0.041 nan 8.230 nan 0.000 0.458 16 V N 0.254 120.150 119.914 -0.031 0.000 2.540 16 V HA 0.230 4.348 4.120 -0.004 0.000 0.302 16 V C -0.543 175.460 176.094 -0.152 0.000 1.035 16 V CA -0.762 61.378 62.300 -0.267 0.000 0.873 16 V CB 1.682 33.333 31.823 -0.288 0.000 0.992 16 V HN 0.132 nan 8.190 nan 0.000 0.428 17 N N 2.732 121.093 118.700 -0.566 0.000 2.605 17 N HA 0.076 4.814 4.740 -0.004 0.000 0.258 17 N C 1.094 176.565 175.510 -0.065 0.000 1.156 17 N CA 0.334 53.155 53.050 -0.382 0.000 1.008 17 N CB 0.769 38.762 38.487 -0.823 0.000 1.354 17 N HN 0.750 nan 8.380 nan 0.000 0.509 18 S N 2.074 117.862 115.700 0.147 0.000 2.524 18 S HA -0.035 4.433 4.470 -0.004 0.000 0.216 18 S C 1.697 176.349 174.600 0.087 0.000 0.987 18 S CA -0.334 57.957 58.200 0.152 0.000 0.909 18 S CB -0.123 63.209 63.200 0.220 0.000 0.781 18 S HN 0.404 nan 8.310 nan 0.000 0.521 19 L N 3.310 124.538 121.223 0.010 0.000 2.013 19 L HA 0.025 4.362 4.340 -0.004 0.000 0.212 19 L C -1.168 175.636 176.870 -0.110 0.000 1.073 19 L CA 2.083 56.791 54.840 -0.219 0.000 0.753 19 L CB -1.505 40.290 42.059 -0.441 0.000 0.890 19 L HN 0.146 nan 8.230 nan 0.000 0.432 20 P HA -0.113 nan 4.420 nan 0.000 0.216 20 P C 0.965 178.268 177.300 0.005 0.000 1.150 20 P CA 1.618 64.695 63.100 -0.037 0.000 0.837 20 P CB -0.102 31.580 31.700 -0.029 0.000 0.786 21 D N -0.952 119.488 120.400 0.066 0.000 2.162 21 D HA -0.019 4.618 4.640 -0.004 0.000 0.203 21 D C 2.106 178.537 176.300 0.217 0.000 0.967 21 D CA 0.742 54.829 54.000 0.145 0.000 0.840 21 D CB -0.528 40.389 40.800 0.194 0.000 0.972 21 D HN 0.162 nan 8.370 nan 0.000 0.482 22 L N 0.896 122.196 121.223 0.128 0.000 2.046 22 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 22 L C 2.538 179.439 176.870 0.051 0.000 1.077 22 L CA 1.188 56.038 54.840 0.018 0.000 0.747 22 L CB -0.329 41.657 42.059 -0.123 0.000 0.896 22 L HN -0.022 nan 8.230 nan 0.000 0.432 23 A N -0.448 122.357 122.820 -0.024 0.000 1.873 23 A HA -0.194 4.123 4.320 -0.004 0.000 0.215 23 A C 2.465 180.037 177.584 -0.020 0.000 1.186 23 A CA 1.701 53.703 52.037 -0.060 0.000 0.616 23 A CB -1.007 17.920 19.000 -0.121 0.000 0.823 23 A HN 0.293 nan 8.150 nan 0.000 0.442 24 L N -0.212 121.010 121.223 -0.001 0.000 2.042 24 L HA -0.125 4.212 4.340 -0.004 0.000 0.210 24 L C 2.528 179.391 176.870 -0.011 0.000 1.076 24 L CA 3.018 57.849 54.840 -0.014 0.000 0.749 24 L CB -1.644 40.406 42.059 -0.015 0.000 0.893 24 L HN 0.574 nan 8.230 nan 0.000 0.432 25 S N -0.518 115.242 115.700 0.100 0.000 2.355 25 S HA -0.090 4.377 4.470 -0.004 0.000 0.222 25 S C 1.877 176.606 174.600 0.214 0.000 1.031 25 S CA 1.753 60.090 58.200 0.229 0.000 0.993 25 S CB -0.457 63.037 63.200 0.490 0.000 0.859 25 S HN 0.660 nan 8.310 nan 0.000 0.453 26 I N 1.891 122.479 120.570 0.031 0.000 2.315 26 I HA -0.182 3.986 4.170 -0.004 0.000 0.248 26 I C 1.795 177.928 176.117 0.026 0.000 1.117 26 I CA 1.000 62.137 61.300 -0.271 0.000 1.404 26 I CB -0.080 37.683 38.000 -0.395 0.000 1.071 26 I HN 0.196 nan 8.210 nan 0.000 0.419 27 N N 0.059 118.779 118.700 0.035 0.000 2.270 27 N HA -0.097 4.641 4.740 -0.004 0.000 0.181 27 N C 1.936 177.473 175.510 0.046 0.000 1.016 27 N CA 1.101 54.193 53.050 0.070 0.000 0.870 27 N CB -0.102 38.402 38.487 0.029 0.000 0.979 27 N HN 0.216 nan 8.380 nan 0.000 0.431 28 S N 0.639 116.296 115.700 -0.073 0.000 2.368 28 S HA -0.025 4.442 4.470 -0.004 0.000 0.224 28 S C 2.030 176.653 174.600 0.038 0.000 1.029 28 S CA 1.061 59.129 58.200 -0.221 0.000 0.988 28 S CB -0.153 62.532 63.200 -0.858 0.000 0.838 28 S HN 0.483 nan 8.310 nan 0.000 0.462 29 A N 1.331 124.259 122.820 0.180 0.000 1.898 29 A HA 0.067 4.384 4.320 -0.004 0.000 0.216 29 A C 2.098 179.952 177.584 0.450 0.000 1.181 29 A CA 0.931 53.132 52.037 0.272 0.000 0.620 29 A CB -0.679 18.247 19.000 -0.123 0.000 0.819 29 A HN 0.428 nan 8.150 nan 0.000 0.442 30 L N -0.483 121.033 121.223 0.488 0.000 2.012 30 L HA -0.245 4.092 4.340 -0.004 0.000 0.210 30 L C 2.655 179.691 176.870 0.276 0.000 1.073 30 L CA 2.111 57.195 54.840 0.406 0.000 0.748 30 L CB -0.422 41.826 42.059 0.315 0.000 0.891 30 L HN 0.481 nan 8.230 nan 0.000 0.431 31 K N 0.024 120.553 120.400 0.215 0.000 2.103 31 K HA -0.228 4.089 4.320 -0.004 0.000 0.207 31 K C 1.614 178.334 176.600 0.201 0.000 1.048 31 K CA 1.873 58.261 56.287 0.168 0.000 0.930 31 K CB -0.032 32.538 32.500 0.117 0.000 0.716 31 K HN 0.241 nan 8.250 nan 0.000 0.444 32 D N 0.165 120.723 120.400 0.264 0.000 2.218 32 D HA -0.119 4.518 4.640 -0.004 0.000 0.204 32 D C 1.347 177.868 176.300 0.369 0.000 0.976 32 D CA 1.312 55.508 54.000 0.327 0.000 0.853 32 D CB 0.176 41.208 40.800 0.386 0.000 0.939 32 D HN 0.276 nan 8.370 nan 0.000 0.481 33 V N -2.409 117.717 119.914 0.354 0.000 3.249 33 V HA 0.254 4.372 4.120 -0.004 0.000 0.338 33 V C -0.178 176.018 176.094 0.170 0.000 1.363 33 V CA -0.443 62.032 62.300 0.291 0.000 1.205 33 V CB -1.341 30.692 31.823 0.350 0.000 1.164 33 V HN 0.063 nan 8.190 nan 0.000 0.458 34 N N 0.351 119.142 118.700 0.151 0.000 2.735 34 N HA -0.170 4.567 4.740 -0.004 0.000 0.248 34 N C -0.393 175.159 175.510 0.070 0.000 1.083 34 N CA 0.666 53.773 53.050 0.096 0.000 0.703 34 N CB -1.294 37.233 38.487 0.066 0.000 1.005 34 N HN 0.603 nan 8.380 nan 0.000 0.550 35 L N -0.022 121.255 121.223 0.090 0.000 2.322 35 L HA 0.659 4.997 4.340 -0.004 0.000 0.269 35 L C -1.819 175.104 176.870 0.089 0.000 1.012 35 L CA -2.079 52.793 54.840 0.054 0.000 0.815 35 L CB 1.255 43.334 42.059 0.034 0.000 1.295 35 L HN -0.156 nan 8.230 nan 0.000 0.438 36 P HA 0.100 nan 4.420 nan 0.000 0.272 36 P C -1.466 176.014 177.300 0.300 0.000 1.230 36 P CA -0.373 62.803 63.100 0.127 0.000 0.788 36 P CB 0.662 32.382 31.700 0.033 0.000 0.949 37 Q N 0.117 120.091 119.800 0.289 0.000 2.205 37 Q HA 0.641 4.978 4.340 -0.004 0.000 0.249 37 Q C -0.276 175.905 176.000 0.302 0.000 0.948 37 Q CA -0.854 55.117 55.803 0.280 0.000 0.895 37 Q CB 1.426 30.250 28.738 0.143 0.000 1.249 37 Q HN 0.522 nan 8.270 nan 0.000 0.458 38 A N 1.016 123.877 122.820 0.069 0.000 2.320 38 A HA 0.566 4.884 4.320 -0.004 0.000 0.334 38 A C -0.139 177.295 177.584 -0.249 0.000 1.147 38 A CA -0.680 51.173 52.037 -0.307 0.000 0.820 38 A CB 1.106 19.728 19.000 -0.630 0.000 1.218 38 A HN 0.757 nan 8.150 nan 0.000 0.482 39 S N 0.416 115.940 115.700 -0.295 0.000 2.584 39 S HA 0.107 4.575 4.470 -0.004 0.000 0.270 39 S C 0.764 175.169 174.600 -0.324 0.000 1.346 39 S CA 0.496 58.553 58.200 -0.237 0.000 1.018 39 S CB 0.806 63.895 63.200 -0.186 0.000 0.899 39 S HN 0.783 nan 8.310 nan 0.000 0.542 40 E N 0.961 121.018 120.200 -0.239 0.000 2.110 40 E HA -0.234 4.113 4.350 -0.004 0.000 0.193 40 E C 1.988 178.396 176.600 -0.320 0.000 0.988 40 E CA 1.006 57.251 56.400 -0.258 0.000 0.804 40 E CB -0.169 29.427 29.700 -0.174 0.000 0.745 40 E HN 0.790 nan 8.360 nan 0.000 0.458 41 N N 0.699 119.235 118.700 -0.274 0.000 2.120 41 N HA -0.182 4.555 4.740 -0.004 0.000 0.188 41 N C 2.092 177.355 175.510 -0.412 0.000 1.024 41 N CA 0.785 53.671 53.050 -0.273 0.000 0.852 41 N CB -0.053 38.325 38.487 -0.182 0.000 1.003 41 N HN 0.147 nan 8.380 nan 0.000 0.424 42 L N 1.826 122.724 121.223 -0.541 0.000 1.994 42 L HA -0.025 4.312 4.340 -0.004 0.000 0.208 42 L C 1.188 177.215 176.870 -1.406 0.000 1.071 42 L CA 1.058 55.376 54.840 -0.871 0.000 0.745 42 L CB -0.785 40.702 42.059 -0.954 0.000 0.892 42 L HN -0.143 nan 8.230 nan 0.000 0.431 46 W N 2.047 123.344 121.300 -0.005 0.000 3.077 46 W HA 0.572 5.229 4.660 -0.006 0.000 0.266 46 W C 0.636 177.196 176.519 0.069 0.000 1.300 46 W CA -1.466 55.913 57.345 0.057 0.000 1.586 46 W CB -0.285 29.178 29.460 0.005 0.000 1.103 46 W HN 0.333 nan 8.180 nan 0.000 0.652 47 I N 0.512 121.175 120.570 0.155 0.000 2.472 47 I HA 0.483 4.651 4.170 -0.004 0.000 0.290 47 I C 1.406 177.579 176.117 0.095 0.000 1.016 47 I CA 0.945 62.308 61.300 0.104 0.000 1.348 47 I CB 0.994 38.993 38.000 -0.001 0.000 1.417 47 I HN 0.154 nan 8.210 nan 0.000 0.521 48 G N 4.137 113.031 108.800 0.157 0.000 2.813 48 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.194 48 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.194 48 G C 0.282 175.300 174.900 0.198 0.000 1.010 48 G CA -0.354 44.849 45.100 0.171 0.000 0.771 48 G HN 0.642 nan 8.290 nan 0.000 0.485 49 N N 0.681 119.504 118.700 0.204 0.000 2.238 49 N HA 0.507 5.244 4.740 -0.004 0.000 0.235 49 N C 0.611 176.201 175.510 0.133 0.000 1.209 49 N CA 0.728 53.878 53.050 0.167 0.000 0.879 49 N CB 1.647 40.243 38.487 0.182 0.000 1.136 49 N HN 1.245 nan 8.380 nan 0.000 0.517 50 G N 0.226 109.105 108.800 0.132 0.000 2.663 50 G HA2 -0.010 3.947 3.960 -0.004 0.000 0.686 50 G HA3 -0.010 3.947 3.960 -0.004 0.000 0.686 50 G C 0.531 175.513 174.900 0.137 0.000 1.288 50 G CA -0.471 44.697 45.100 0.113 0.000 0.836 50 G HN 0.194 nan 8.290 nan 0.000 0.584 51 A N -0.603 122.290 122.820 0.121 0.000 1.968 51 A HA 0.104 4.421 4.320 -0.004 0.000 0.217 51 A C 1.999 179.703 177.584 0.200 0.000 1.169 51 A CA 2.415 54.548 52.037 0.159 0.000 0.638 51 A CB -0.334 18.706 19.000 0.066 0.000 0.812 51 A HN 0.719 nan 8.150 nan 0.000 0.446 52 D N -0.227 120.259 120.400 0.144 0.000 2.117 52 D HA -0.096 4.541 4.640 -0.004 0.000 0.197 52 D C 2.062 178.479 176.300 0.194 0.000 0.987 52 D CA 1.434 55.529 54.000 0.158 0.000 0.829 52 D CB -0.210 40.659 40.800 0.114 0.000 0.961 52 D HN 0.227 nan 8.370 nan 0.000 0.460 53 V N 1.164 121.174 119.914 0.160 0.000 2.379 53 V HA -0.171 3.947 4.120 -0.004 0.000 0.245 53 V C 2.428 178.605 176.094 0.138 0.000 1.044 53 V CA 0.745 63.128 62.300 0.139 0.000 1.036 53 V CB -0.357 31.541 31.823 0.126 0.000 0.664 53 V HN 0.124 nan 8.190 nan 0.000 0.453 54 L N 0.460 121.797 121.223 0.189 0.000 2.013 54 L HA -0.178 4.160 4.340 -0.004 0.000 0.212 54 L C 2.509 179.472 176.870 0.155 0.000 1.073 54 L CA 2.338 57.305 54.840 0.212 0.000 0.753 54 L CB -0.953 41.285 42.059 0.298 0.000 0.890 54 L HN 0.298 nan 8.230 nan 0.000 0.432 55 S N -0.895 114.983 115.700 0.296 0.000 2.359 55 S HA -0.281 4.186 4.470 -0.004 0.000 0.224 55 S C 1.883 176.656 174.600 0.288 0.000 1.035 55 S CA 1.530 59.985 58.200 0.425 0.000 1.018 55 S CB -0.386 63.139 63.200 0.543 0.000 0.876 55 S HN 0.599 nan 8.310 nan 0.000 0.448 56 Q N 1.231 121.178 119.800 0.245 0.000 2.079 56 Q HA 0.020 4.358 4.340 -0.004 0.000 0.200 56 Q C 2.145 178.029 176.000 -0.194 0.000 0.974 56 Q CA 1.406 57.237 55.803 0.048 0.000 0.840 56 Q CB -0.114 28.667 28.738 0.071 0.000 0.898 56 Q HN 0.402 nan 8.270 nan 0.000 0.430 57 R N -0.566 119.777 120.500 -0.262 0.000 2.081 57 R HA -0.081 4.257 4.340 -0.004 0.000 0.235 57 R C 2.260 177.982 176.300 -0.963 0.000 1.131 57 R CA 1.168 56.942 56.100 -0.544 0.000 0.960 57 R CB -0.481 29.456 30.300 -0.604 0.000 0.856 57 R HN 0.339 nan 8.270 nan 0.000 0.436 58 A N 0.878 123.073 122.820 -1.042 0.000 1.877 58 A HA -0.147 4.171 4.320 -0.004 0.000 0.216 58 A C 2.357 179.668 177.584 -0.455 0.000 1.186 58 A CA 1.886 53.264 52.037 -1.097 0.000 0.620 58 A CB -0.735 17.988 19.000 -0.463 0.000 0.822 58 A HN 0.270 nan 8.150 nan 0.000 0.443 59 V N -2.065 117.584 119.914 -0.442 0.000 2.548 59 V HA -0.140 3.977 4.120 -0.004 0.000 0.249 59 V C 1.749 177.667 176.094 -0.294 0.000 1.055 59 V CA 2.231 64.288 62.300 -0.405 0.000 1.065 59 V CB -0.928 30.591 31.823 -0.508 0.000 0.681 59 V HN 0.350 nan 8.190 nan 0.000 0.462 60 D N -0.226 120.001 120.400 -0.288 0.000 2.117 60 D HA -0.189 4.449 4.640 -0.004 0.000 0.197 60 D C 1.611 177.839 176.300 -0.120 0.000 0.987 60 D CA 1.943 55.820 54.000 -0.205 0.000 0.829 60 D CB -0.430 40.262 40.800 -0.180 0.000 0.961 60 D HN 0.769 nan 8.370 nan 0.000 0.460 61 W N 1.961 123.121 121.300 -0.232 0.000 2.354 61 W HA -0.172 4.488 4.660 -0.000 0.000 0.315 61 W C 2.350 178.843 176.519 -0.043 0.000 1.206 61 W CA 2.551 59.850 57.345 -0.076 0.000 1.290 61 W CB -0.417 29.082 29.460 0.066 0.000 1.152 61 W HN -0.045 nan 8.180 nan 0.000 0.489 62 A N -0.270 122.429 122.820 -0.202 0.000 1.898 62 A HA -0.205 4.112 4.320 -0.004 0.000 0.216 62 A C 2.003 179.347 177.584 -0.400 0.000 1.181 62 A CA 1.875 53.644 52.037 -0.446 0.000 0.620 62 A CB -1.504 17.496 19.000 0.000 0.000 0.819 62 A HN 0.449 nan 8.150 nan 0.000 0.442 63 C N -0.873 118.262 119.300 -0.274 0.000 2.429 63 C HA -0.056 4.401 4.460 -0.004 0.000 0.277 63 C C 2.700 177.551 174.990 -0.232 0.000 1.262 63 C CA 1.379 60.264 59.018 -0.221 0.000 1.733 63 C CB -0.975 26.651 27.740 -0.190 0.000 2.010 63 C HN 0.725 nan 8.230 nan 0.000 0.483 64 K N 0.594 120.839 120.400 -0.258 0.000 2.057 64 K HA -0.251 4.066 4.320 -0.004 0.000 0.207 64 K C 2.193 178.624 176.600 -0.282 0.000 1.049 64 K CA 1.796 57.945 56.287 -0.230 0.000 0.931 64 K CB -0.250 32.133 32.500 -0.195 0.000 0.714 64 K HN 0.543 nan 8.250 nan 0.000 0.440 65 Q N -0.143 119.372 119.800 -0.474 0.000 2.050 65 Q HA -0.104 4.233 4.340 -0.004 0.000 0.202 65 Q C 1.533 177.360 176.000 -0.289 0.000 0.980 65 Q CA 1.889 57.413 55.803 -0.465 0.000 0.840 65 Q CB -0.187 28.039 28.738 -0.853 0.000 0.898 65 Q HN 0.379 nan 8.270 nan 0.000 0.424 66 A N -0.044 122.611 122.820 -0.275 0.000 2.238 66 A HA 0.038 4.355 4.320 -0.004 0.000 0.208 66 A C -0.223 177.287 177.584 -0.124 0.000 1.177 66 A CA 0.506 52.442 52.037 -0.167 0.000 0.804 66 A CB -0.258 18.656 19.000 -0.143 0.000 0.823 66 A HN 0.575 nan 8.150 nan 0.000 0.482 67 E N -0.563 119.557 120.200 -0.134 0.000 2.228 67 E HA -0.216 4.132 4.350 -0.004 0.000 0.213 67 E C -0.403 176.146 176.600 -0.086 0.000 1.282 67 E CA 0.941 57.280 56.400 -0.100 0.000 0.707 67 E CB -1.414 28.240 29.700 -0.076 0.000 1.150 67 E HN 0.709 nan 8.360 nan 0.000 0.362 68 K N 0.165 120.506 120.400 -0.099 0.000 2.395 68 K HA 0.584 4.901 4.320 -0.004 0.000 0.245 68 K C -0.385 176.162 176.600 -0.089 0.000 1.017 68 K CA -0.799 55.440 56.287 -0.080 0.000 0.852 68 K CB 1.796 34.252 32.500 -0.073 0.000 1.311 68 K HN 0.019 nan 8.250 nan 0.000 0.452 69 E N 0.801 120.958 120.200 -0.072 0.000 2.369 69 E HA 0.437 4.785 4.350 -0.004 0.000 0.270 69 E C -1.134 175.431 176.600 -0.058 0.000 0.909 69 E CA -0.757 55.595 56.400 -0.080 0.000 0.775 69 E CB 2.146 31.804 29.700 -0.070 0.000 1.270 69 E HN 0.191 nan 8.360 nan 0.000 0.445 70 L N 1.420 122.603 121.223 -0.067 0.000 2.331 70 L HA 0.450 4.787 4.340 -0.004 0.000 0.275 70 L C 0.599 177.468 176.870 -0.002 0.000 1.022 70 L CA -0.844 53.986 54.840 -0.016 0.000 0.812 70 L CB 1.714 43.777 42.059 0.006 0.000 1.257 70 L HN 0.713 nan 8.230 nan 0.000 0.435 71 T N -2.613 111.963 114.554 0.036 0.000 2.788 71 T HA 0.055 4.403 4.350 -0.004 0.000 0.287 71 T C 0.845 175.606 174.700 0.103 0.000 1.007 71 T CA -0.416 61.712 62.100 0.047 0.000 1.005 71 T CB 1.420 70.313 68.868 0.042 0.000 1.012 71 T HN 0.630 nan 8.240 nan 0.000 0.530 72 E N 0.291 120.554 120.200 0.104 0.000 2.077 72 E HA -0.137 4.210 4.350 -0.004 0.000 0.193 72 E C 1.653 178.368 176.600 0.193 0.000 0.989 72 E CA 1.548 58.049 56.400 0.168 0.000 0.800 72 E CB -0.572 29.202 29.700 0.123 0.000 0.746 72 E HN 0.691 nan 8.360 nan 0.000 0.452 73 D N 0.300 120.779 120.400 0.132 0.000 2.117 73 D HA -0.137 4.500 4.640 -0.004 0.000 0.198 73 D C 1.695 178.100 176.300 0.174 0.000 0.982 73 D CA 1.064 55.138 54.000 0.124 0.000 0.828 73 D CB -0.095 40.748 40.800 0.071 0.000 0.967 73 D HN 0.412 nan 8.370 nan 0.000 0.464 74 E N -0.306 119.997 120.200 0.172 0.000 2.153 74 E HA -0.157 4.191 4.350 -0.004 0.000 0.194 74 E C 1.818 178.650 176.600 0.386 0.000 0.988 74 E CA 0.399 56.937 56.400 0.230 0.000 0.811 74 E CB -0.114 29.680 29.700 0.156 0.000 0.746 74 E HN 0.205 nan 8.360 nan 0.000 0.466 75 F N 2.058 122.109 119.950 0.169 0.000 2.206 75 F HA -0.057 4.469 4.527 -0.003 0.000 0.298 75 F C 1.724 177.684 175.800 0.267 0.000 1.090 75 F CA 1.232 59.348 58.000 0.193 0.000 1.323 75 F CB 0.050 39.106 39.000 0.095 0.000 1.028 75 F HN -0.220 nan 8.300 nan 0.000 0.492 76 K N -0.955 119.520 120.400 0.125 0.000 2.057 76 K HA -0.255 4.062 4.320 -0.004 0.000 0.207 76 K C 2.073 178.724 176.600 0.086 0.000 1.049 76 K CA 1.905 58.197 56.287 0.007 0.000 0.931 76 K CB -0.865 31.670 32.500 0.058 0.000 0.714 76 K HN 0.384 nan 8.250 nan 0.000 0.440 77 Y N 1.142 121.484 120.300 0.070 0.000 2.128 77 Y HA -0.310 4.237 4.550 -0.004 0.000 0.284 77 Y C 2.117 178.083 175.900 0.110 0.000 1.154 77 Y CA 1.575 59.721 58.100 0.076 0.000 1.149 77 Y CB -0.558 37.960 38.460 0.098 0.000 0.976 77 Y HN 0.055 nan 8.280 nan 0.000 0.505 78 F N 1.328 121.339 119.950 0.102 0.000 2.091 78 F HA -0.278 4.248 4.527 -0.002 0.000 0.299 78 F C 2.140 177.950 175.800 0.018 0.000 1.103 78 F CA 2.446 60.483 58.000 0.062 0.000 1.228 78 F CB -0.474 38.650 39.000 0.205 0.000 0.984 78 F HN -0.034 nan 8.300 nan 0.000 0.477 79 K N -0.125 120.217 120.400 -0.096 0.000 2.148 79 K HA -0.119 4.199 4.320 -0.004 0.000 0.204 79 K C 2.235 178.730 176.600 -0.176 0.000 1.050 79 K CA 1.316 57.501 56.287 -0.170 0.000 0.942 79 K CB -0.186 32.211 32.500 -0.171 0.000 0.724 79 K HN 0.324 nan 8.250 nan 0.000 0.446 80 R N 0.558 120.950 120.500 -0.180 0.000 2.075 80 R HA -0.083 4.255 4.340 -0.004 0.000 0.232 80 R C 2.381 178.550 176.300 -0.220 0.000 1.126 80 R CA 1.008 57.004 56.100 -0.173 0.000 0.963 80 R CB -0.090 30.118 30.300 -0.153 0.000 0.858 80 R HN 0.204 nan 8.270 nan 0.000 0.435 81 Q N 0.149 119.739 119.800 -0.350 0.000 2.050 81 Q HA -0.180 4.158 4.340 -0.004 0.000 0.202 81 Q C 1.965 177.884 176.000 -0.135 0.000 0.980 81 Q CA 1.262 56.851 55.803 -0.357 0.000 0.840 81 Q CB -0.482 28.017 28.738 -0.399 0.000 0.898 81 Q HN 0.245 nan 8.270 nan 0.000 0.424 82 F N 1.286 121.055 119.950 -0.302 0.000 2.091 82 F HA -0.160 4.365 4.527 -0.003 0.000 0.299 82 F C 2.116 177.906 175.800 -0.017 0.000 1.103 82 F CA 1.784 59.679 58.000 -0.175 0.000 1.228 82 F CB -0.984 37.714 39.000 -0.503 0.000 0.984 82 F HN 0.078 nan 8.300 nan 0.000 0.477 83 G N -0.344 108.338 108.800 -0.197 0.000 2.446 83 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.217 83 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.217 83 G C 1.721 176.598 174.900 -0.039 0.000 1.168 83 G CA 0.879 45.883 45.100 -0.161 0.000 0.771 83 G HN 0.452 nan 8.290 nan 0.000 0.551 84 F N 0.808 120.647 119.950 -0.184 0.000 2.046 84 F HA -0.105 4.420 4.527 -0.005 0.000 0.297 84 F C 2.529 178.255 175.800 -0.125 0.000 1.123 84 F CA 1.268 59.144 58.000 -0.206 0.000 1.199 84 F CB -0.532 38.252 39.000 -0.361 0.000 0.972 84 F HN 0.179 nan 8.300 nan 0.000 0.474 85 Y N -1.100 119.059 120.300 -0.235 0.000 2.165 85 Y HA -0.252 4.296 4.550 -0.004 0.000 0.286 85 Y C 2.444 178.204 175.900 -0.233 0.000 1.155 85 Y CA 1.902 59.825 58.100 -0.295 0.000 1.164 85 Y CB -1.589 36.881 38.460 0.016 0.000 0.978 85 Y HN 0.278 nan 8.280 nan 0.000 0.513 86 Y N 0.241 120.489 120.300 -0.087 0.000 2.200 86 Y HA -0.055 4.492 4.550 -0.004 0.000 0.290 86 Y C 2.524 178.252 175.900 -0.286 0.000 1.137 86 Y CA 1.181 59.169 58.100 -0.185 0.000 1.163 86 Y CB -0.815 37.460 38.460 -0.308 0.000 0.988 86 Y HN 0.061 nan 8.280 nan 0.000 0.518 87 G N 0.007 108.582 108.800 -0.375 0.000 2.475 87 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.220 87 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.220 87 G C 1.539 176.209 174.900 -0.384 0.000 1.125 87 G CA 1.122 46.016 45.100 -0.344 0.000 0.755 87 G HN 0.400 nan 8.290 nan 0.000 0.565 88 E N 0.859 120.795 120.200 -0.441 0.000 2.158 88 E HA -0.032 4.316 4.350 -0.004 0.000 0.191 88 E C 1.372 177.799 176.600 -0.289 0.000 0.982 88 E CA 0.542 56.717 56.400 -0.375 0.000 0.823 88 E CB -0.118 29.294 29.700 -0.479 0.000 0.766 88 E HN 0.351 nan 8.360 nan 0.000 0.468 89 N N 0.671 119.187 118.700 -0.307 0.000 2.235 89 N HA 0.114 4.852 4.740 -0.004 0.000 0.209 89 N C 1.627 176.935 175.510 -0.338 0.000 1.122 89 N CA -0.039 52.872 53.050 -0.232 0.000 0.845 89 N CB 0.286 38.714 38.487 -0.098 0.000 1.004 89 N HN 0.116 nan 8.380 nan 0.000 0.499 90 L N 0.183 121.068 121.223 -0.563 0.000 2.151 90 L HA -0.212 4.125 4.340 -0.004 0.000 0.215 90 L C 1.096 177.848 176.870 -0.198 0.000 1.084 90 L CA 1.241 55.731 54.840 -0.583 0.000 0.764 90 L CB -0.329 41.447 42.059 -0.473 0.000 0.891 90 L HN 0.400 nan 8.230 nan 0.000 0.435 91 C N -4.454 114.738 119.300 -0.180 0.000 3.304 91 C HA 0.363 4.821 4.460 -0.004 0.000 0.264 91 C C 1.425 176.366 174.990 -0.081 0.000 2.233 91 C CA -1.180 57.776 59.018 -0.104 0.000 1.661 91 C CB -1.048 26.427 27.740 -0.441 0.000 3.383 91 C HN 0.235 nan 8.230 nan 0.000 0.427 92 N N 2.293 120.954 118.700 -0.064 0.000 2.022 92 N HA 0.092 4.830 4.740 -0.004 0.000 0.194 92 N C 1.424 176.928 175.510 -0.011 0.000 1.057 92 N CA 1.766 54.788 53.050 -0.047 0.000 0.849 92 N CB -0.077 38.383 38.487 -0.045 0.000 1.044 92 N HN 0.626 nan 8.380 nan 0.000 0.424 93 I N -0.389 120.185 120.570 0.006 0.000 3.526 93 I HA 0.081 4.248 4.170 -0.004 0.000 0.294 93 I C 0.037 176.166 176.117 0.020 0.000 1.229 93 I CA 0.035 61.337 61.300 0.004 0.000 1.408 93 I CB 0.054 38.049 38.000 -0.008 0.000 1.127 93 I HN -0.106 nan 8.210 nan 0.000 0.439 94 S N 2.718 118.457 115.700 0.066 0.000 2.560 94 S HA 0.248 4.716 4.470 -0.004 0.000 0.284 94 S C 0.109 174.780 174.600 0.120 0.000 1.327 94 S CA -0.065 58.179 58.200 0.074 0.000 1.055 94 S CB 0.456 63.756 63.200 0.166 0.000 0.868 94 S HN 0.206 nan 8.310 nan 0.000 0.506 95 R N 1.017 121.415 120.500 -0.171 0.000 2.740 95 R HA 0.397 4.735 4.340 -0.004 0.000 0.273 95 R C -0.791 175.099 176.300 -0.683 0.000 0.998 95 R CA -0.840 55.079 56.100 -0.302 0.000 0.900 95 R CB 0.825 31.011 30.300 -0.189 0.000 1.223 95 R HN 0.529 nan 8.270 nan 0.000 0.466 96 L N 2.110 122.878 121.223 -0.759 0.000 2.514 96 L HA 0.074 4.412 4.340 -0.004 0.000 0.280 96 L C 0.260 176.841 176.870 -0.482 0.000 1.223 96 L CA 0.244 54.718 54.840 -0.610 0.000 0.864 96 L CB -0.123 41.680 42.059 -0.427 0.000 1.118 96 L HN 0.375 nan 8.230 nan 0.000 0.494 97 Y N 2.480 122.522 120.300 -0.429 0.000 2.459 97 Y HA 0.066 4.613 4.550 -0.004 0.000 0.349 97 Y C -1.628 174.060 175.900 -0.353 0.000 1.266 97 Y CA -1.374 56.455 58.100 -0.451 0.000 1.483 97 Y CB -0.302 37.765 38.460 -0.654 0.000 1.362 97 Y HN 0.422 nan 8.280 nan 0.000 0.628 98 P HA 0.008 nan 4.420 nan 0.000 0.268 98 P C -0.361 176.913 177.300 -0.045 0.000 1.204 98 P CA 0.438 63.492 63.100 -0.077 0.000 0.768 98 P CB 0.366 32.040 31.700 -0.043 0.000 0.842 99 N N -0.101 118.571 118.700 -0.046 0.000 2.828 99 N HA -0.158 4.580 4.740 -0.004 0.000 0.248 99 N C 0.943 176.438 175.510 -0.024 0.000 1.044 99 N CA 0.753 53.800 53.050 -0.004 0.000 0.851 99 N CB -1.958 36.563 38.487 0.058 0.000 1.136 99 N HN 0.146 nan 8.380 nan 0.000 0.572 100 V N 0.854 120.631 119.914 -0.227 0.000 2.237 100 V HA -0.247 3.870 4.120 -0.004 0.000 0.245 100 V C 2.562 178.507 176.094 -0.249 0.000 1.046 100 V CA 2.486 64.457 62.300 -0.548 0.000 1.007 100 V CB -0.336 31.036 31.823 -0.752 0.000 0.638 100 V HN 0.428 nan 8.190 nan 0.000 0.445 101 K N 0.010 120.311 120.400 -0.165 0.000 2.057 101 K HA -0.179 4.138 4.320 -0.004 0.000 0.207 101 K C 2.241 178.809 176.600 -0.053 0.000 1.049 101 K CA 1.782 58.011 56.287 -0.097 0.000 0.931 101 K CB -0.126 32.346 32.500 -0.047 0.000 0.714 101 K HN 0.460 nan 8.250 nan 0.000 0.440 102 E N -0.268 119.915 120.200 -0.028 0.000 2.077 102 E HA -0.130 4.218 4.350 -0.004 0.000 0.193 102 E C 2.086 178.693 176.600 0.011 0.000 0.989 102 E CA 1.679 58.075 56.400 -0.005 0.000 0.800 102 E CB -0.884 28.816 29.700 -0.001 0.000 0.746 102 E HN 0.557 nan 8.360 nan 0.000 0.452 103 T N 1.349 115.937 114.554 0.056 0.000 2.708 103 T HA -0.087 4.261 4.350 -0.004 0.000 0.266 103 T C 2.044 176.781 174.700 0.061 0.000 1.037 103 T CA 1.327 63.484 62.100 0.096 0.000 1.146 103 T CB -0.404 68.629 68.868 0.274 0.000 0.865 103 T HN 0.160 nan 8.240 nan 0.000 0.435 104 L N 0.666 121.912 121.223 0.039 0.000 2.012 104 L HA -0.165 4.172 4.340 -0.004 0.000 0.210 104 L C 2.756 179.558 176.870 -0.114 0.000 1.073 104 L CA 1.592 56.372 54.840 -0.101 0.000 0.748 104 L CB -0.622 41.282 42.059 -0.258 0.000 0.891 104 L HN 0.349 nan 8.230 nan 0.000 0.431 105 E N -0.032 120.117 120.200 -0.085 0.000 2.110 105 E HA -0.221 4.126 4.350 -0.004 0.000 0.193 105 E C 2.296 178.884 176.600 -0.021 0.000 0.988 105 E CA 1.137 57.502 56.400 -0.058 0.000 0.804 105 E CB -0.184 29.502 29.700 -0.023 0.000 0.745 105 E HN 0.514 nan 8.360 nan 0.000 0.458 106 A N 0.955 123.772 122.820 -0.005 0.000 1.902 106 A HA -0.155 4.162 4.320 -0.004 0.000 0.217 106 A C 2.158 179.768 177.584 0.045 0.000 1.181 106 A CA 1.062 53.107 52.037 0.014 0.000 0.623 106 A CB -0.531 18.474 19.000 0.008 0.000 0.818 106 A HN 0.127 nan 8.150 nan 0.000 0.443 107 L N -1.072 120.180 121.223 0.049 0.000 2.072 107 L HA -0.143 4.194 4.340 -0.004 0.000 0.205 107 L C 2.562 179.537 176.870 0.176 0.000 1.079 107 L CA 1.695 56.618 54.840 0.139 0.000 0.752 107 L CB -0.372 41.719 42.059 0.053 0.000 0.906 107 L HN 0.330 nan 8.230 nan 0.000 0.436 108 K N 0.816 121.245 120.400 0.049 0.000 2.032 108 K HA -0.157 4.160 4.320 -0.004 0.000 0.209 108 K C 2.057 178.669 176.600 0.019 0.000 1.048 108 K CA 1.611 57.905 56.287 0.012 0.000 0.927 108 K CB -0.361 32.095 32.500 -0.074 0.000 0.712 108 K HN 0.221 nan 8.250 nan 0.000 0.441 109 A N 0.550 123.380 122.820 0.016 0.000 1.978 109 A HA -0.206 4.111 4.320 -0.004 0.000 0.220 109 A C 1.923 179.510 177.584 0.005 0.000 1.170 109 A CA 1.690 53.733 52.037 0.010 0.000 0.636 109 A CB -0.500 18.507 19.000 0.010 0.000 0.810 109 A HN 0.543 nan 8.150 nan 0.000 0.448 110 Q N -1.884 117.934 119.800 0.029 0.000 2.436 110 Q HA 0.174 4.511 4.340 -0.004 0.000 0.209 110 Q C 1.182 177.091 176.000 -0.152 0.000 0.965 110 Q CA 0.517 56.306 55.803 -0.023 0.000 0.910 110 Q CB 0.003 28.780 28.738 0.064 0.000 0.980 110 Q HN 0.923 nan 8.270 nan 0.000 0.491 111 G N -0.138 108.600 108.800 -0.104 0.000 2.163 111 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.213 111 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.213 111 G C -0.446 174.350 174.900 -0.173 0.000 0.991 111 G CA -0.513 44.503 45.100 -0.141 0.000 0.653 111 G HN 0.238 nan 8.290 nan 0.000 0.518 112 Y N 0.478 120.774 120.300 -0.007 0.000 2.359 112 Y HA 0.531 5.079 4.550 -0.004 0.000 0.330 112 Y C 1.592 177.471 175.900 -0.035 0.000 1.143 112 Y CA -0.485 57.608 58.100 -0.011 0.000 1.318 112 Y CB 0.501 38.957 38.460 -0.007 0.000 1.234 112 Y HN 0.172 nan 8.280 nan 0.000 0.522 113 I N 4.779 125.411 120.570 0.103 0.000 2.556 113 I HA 0.067 4.235 4.170 -0.004 0.000 0.284 113 I C -0.404 175.722 176.117 0.015 0.000 1.114 113 I CA 0.228 61.513 61.300 -0.024 0.000 1.418 113 I CB 0.192 38.054 38.000 -0.231 0.000 1.394 113 I HN 0.319 nan 8.210 nan 0.000 0.552 114 L N 6.362 127.612 121.223 0.044 0.000 2.346 114 L HA 0.856 5.194 4.340 -0.004 0.000 0.274 114 L C -0.193 176.902 176.870 0.374 0.000 1.007 114 L CA -0.616 54.350 54.840 0.210 0.000 0.818 114 L CB 1.745 43.854 42.059 0.083 0.000 1.284 114 L HN 0.694 nan 8.230 nan 0.000 0.424 115 A N 2.488 125.601 122.820 0.490 0.000 2.515 115 A HA 0.810 5.127 4.320 -0.004 0.000 0.298 115 A C -1.217 176.568 177.584 0.334 0.000 1.059 115 A CA -0.504 51.773 52.037 0.401 0.000 0.698 115 A CB 2.076 21.221 19.000 0.242 0.000 1.289 115 A HN 0.349 nan 8.150 nan 0.000 0.404 116 V N 1.478 121.432 119.914 0.066 0.000 2.435 116 V HA 0.554 4.672 4.120 -0.004 0.000 0.290 116 V C -0.600 175.595 176.094 0.167 0.000 1.030 116 V CA -0.371 61.924 62.300 -0.008 0.000 0.881 116 V CB 1.525 33.148 31.823 -0.334 0.000 0.983 116 V HN 0.668 nan 8.190 nan 0.000 0.445 117 V N 4.115 124.207 119.914 0.296 0.000 2.447 117 V HA 0.602 4.720 4.120 -0.004 0.000 0.292 117 V C -0.138 176.117 176.094 0.268 0.000 1.021 117 V CA -0.207 62.278 62.300 0.309 0.000 0.850 117 V CB 1.728 33.824 31.823 0.454 0.000 1.005 117 V HN 0.937 nan 8.190 nan 0.000 0.426 118 T N 2.506 117.150 114.554 0.151 0.000 2.903 118 T HA 0.394 4.741 4.350 -0.004 0.000 0.299 118 T C 0.442 175.193 174.700 0.086 0.000 1.093 118 T CA -0.507 61.671 62.100 0.130 0.000 1.002 118 T CB 1.784 70.723 68.868 0.118 0.000 1.127 118 T HN 0.509 nan 8.240 nan 0.000 0.488 119 N N 1.436 120.189 118.700 0.089 0.000 2.422 119 N HA 0.091 4.829 4.740 -0.004 0.000 0.181 119 N C 0.456 176.016 175.510 0.083 0.000 1.080 119 N CA 0.133 53.227 53.050 0.074 0.000 0.893 119 N CB -0.001 38.535 38.487 0.082 0.000 0.973 119 N HN 0.555 nan 8.380 nan 0.000 0.456 120 K N 2.073 122.534 120.400 0.103 0.000 2.527 120 K HA 0.023 4.340 4.320 -0.004 0.000 0.278 120 K C -2.419 174.242 176.600 0.103 0.000 0.981 120 K CA -1.136 55.224 56.287 0.122 0.000 1.009 120 K CB 0.404 32.995 32.500 0.152 0.000 0.895 120 K HN -0.107 nan 8.250 nan 0.000 0.493 121 P HA -0.053 nan 4.420 nan 0.000 0.264 121 P C 0.036 177.323 177.300 -0.022 0.000 1.183 121 P CA 0.171 63.274 63.100 0.005 0.000 0.763 121 P CB 0.610 32.258 31.700 -0.087 0.000 0.807 122 T N 3.126 117.656 114.554 -0.040 0.000 2.737 122 T HA -0.224 4.124 4.350 -0.004 0.000 0.269 122 T C 1.536 176.206 174.700 -0.050 0.000 1.040 122 T CA 1.841 63.924 62.100 -0.027 0.000 1.142 122 T CB -0.435 68.414 68.868 -0.031 0.000 0.861 122 T HN 0.592 nan 8.240 nan 0.000 0.456 123 K N 0.574 120.889 120.400 -0.142 0.000 2.211 123 K HA -0.171 4.147 4.320 -0.004 0.000 0.204 123 K C 1.655 178.179 176.600 -0.127 0.000 1.047 123 K CA 1.556 57.738 56.287 -0.175 0.000 0.935 123 K CB -0.306 32.028 32.500 -0.278 0.000 0.728 123 K HN 0.395 nan 8.250 nan 0.000 0.452 124 H N 0.010 119.096 119.070 0.026 0.000 2.553 124 H HA 0.142 4.696 4.556 -0.004 0.000 0.265 124 H C 1.949 177.305 175.328 0.046 0.000 0.964 124 H CA 0.281 56.351 56.048 0.037 0.000 1.156 124 H CB 0.318 30.146 29.762 0.111 0.000 1.411 124 H HN 0.028 nan 8.280 nan 0.000 0.558 125 V N 0.715 120.713 119.914 0.139 0.000 2.255 125 V HA -0.227 3.890 4.120 -0.004 0.000 0.243 125 V C 2.600 178.740 176.094 0.076 0.000 1.038 125 V CA 1.932 64.290 62.300 0.097 0.000 1.008 125 V CB -0.413 31.445 31.823 0.058 0.000 0.645 125 V HN 0.309 nan 8.190 nan 0.000 0.449 126 Q N 0.061 119.900 119.800 0.065 0.000 2.124 126 Q HA -0.165 4.173 4.340 -0.004 0.000 0.202 126 Q C -0.120 175.921 176.000 0.068 0.000 0.977 126 Q CA 1.984 57.828 55.803 0.069 0.000 0.850 126 Q CB -0.911 27.866 28.738 0.066 0.000 0.901 126 Q HN 0.491 nan 8.270 nan 0.000 0.429 127 P HA -0.190 nan 4.420 nan 0.000 0.215 127 P C 1.211 178.526 177.300 0.025 0.000 1.157 127 P CA 1.195 64.314 63.100 0.032 0.000 0.874 127 P CB -0.112 31.610 31.700 0.036 0.000 0.790 128 I N -1.306 119.305 120.570 0.068 0.000 2.315 128 I HA -0.199 3.969 4.170 -0.004 0.000 0.248 128 I C 1.964 178.206 176.117 0.208 0.000 1.117 128 I CA 1.283 62.654 61.300 0.119 0.000 1.404 128 I CB -0.225 37.875 38.000 0.168 0.000 1.071 128 I HN -0.129 nan 8.210 nan 0.000 0.419 129 L N -0.142 121.179 121.223 0.162 0.000 2.093 129 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 129 L C 2.462 179.440 176.870 0.180 0.000 1.085 129 L CA 1.544 56.499 54.840 0.192 0.000 0.755 129 L CB -0.939 41.206 42.059 0.144 0.000 0.904 129 L HN 0.218 nan 8.230 nan 0.000 0.435 130 T N -0.031 114.590 114.554 0.112 0.000 2.777 130 T HA -0.136 4.212 4.350 -0.004 0.000 0.266 130 T C 2.051 176.750 174.700 -0.002 0.000 1.040 130 T CA 1.233 63.375 62.100 0.071 0.000 1.141 130 T CB -0.244 68.651 68.868 0.044 0.000 0.868 130 T HN 0.429 nan 8.240 nan 0.000 0.444 131 A N 0.833 123.601 122.820 -0.086 0.000 1.978 131 A HA -0.022 4.295 4.320 -0.004 0.000 0.220 131 A C 1.566 178.899 177.584 -0.419 0.000 1.170 131 A CA 1.318 53.179 52.037 -0.292 0.000 0.636 131 A CB -0.803 17.927 19.000 -0.449 0.000 0.810 131 A HN 0.525 nan 8.150 nan 0.000 0.448 132 F N -0.681 119.267 119.950 -0.003 0.000 2.693 132 F HA 0.378 4.903 4.527 -0.004 0.000 0.303 132 F C 1.693 177.503 175.800 0.018 0.000 1.097 132 F CA 0.183 58.178 58.000 -0.009 0.000 1.330 132 F CB -0.102 38.884 39.000 -0.025 0.000 1.067 132 F HN 0.310 nan 8.300 nan 0.000 0.565 133 G N 1.902 110.790 108.800 0.146 0.000 2.249 133 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.273 133 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.273 133 G C 0.790 175.841 174.900 0.251 0.000 1.036 133 G CA 0.788 45.980 45.100 0.154 0.000 0.824 133 G HN 0.658 nan 8.290 nan 0.000 0.504 134 I N -3.177 117.536 120.570 0.238 0.000 4.240 134 I HA 0.231 4.399 4.170 -0.004 0.000 0.331 134 I C 1.663 177.874 176.117 0.156 0.000 1.381 134 I CA 0.505 61.884 61.300 0.132 0.000 1.136 134 I CB 0.072 38.138 38.000 0.110 0.000 1.137 134 I HN 0.063 nan 8.210 nan 0.000 0.411 135 D N 2.740 123.309 120.400 0.282 0.000 2.149 135 D HA -0.336 4.302 4.640 -0.004 0.000 0.198 135 D C 1.883 178.331 176.300 0.248 0.000 0.990 135 D CA 1.972 56.158 54.000 0.309 0.000 0.839 135 D CB -0.889 40.044 40.800 0.223 0.000 0.948 135 D HN 0.693 nan 8.370 nan 0.000 0.460 136 H N 0.751 119.881 119.070 0.100 0.000 2.545 136 H HA 0.044 4.597 4.556 -0.004 0.000 0.282 136 H C 2.056 177.378 175.328 -0.011 0.000 1.020 136 H CA 0.280 56.358 56.048 0.051 0.000 1.243 136 H CB -0.531 29.244 29.762 0.023 0.000 1.377 136 H HN 0.236 nan 8.280 nan 0.000 0.581 137 L N -0.428 120.446 121.223 -0.583 0.000 2.375 137 L HA 0.131 4.468 4.340 -0.004 0.000 0.215 137 L C 0.135 176.690 176.870 -0.524 0.000 1.108 137 L CA 0.029 54.471 54.840 -0.662 0.000 0.830 137 L CB -0.039 41.450 42.059 -0.948 0.000 0.959 137 L HN -0.024 nan 8.230 nan 0.000 0.457 138 F N -1.021 118.909 119.950 -0.032 0.000 2.404 138 F HA 0.219 4.743 4.527 -0.004 0.000 0.339 138 F C 1.416 177.267 175.800 0.086 0.000 1.105 138 F CA -0.272 57.753 58.000 0.041 0.000 1.087 138 F CB 1.444 40.481 39.000 0.062 0.000 1.143 138 F HN -0.267 nan 8.300 nan 0.000 0.491 139 S N 0.232 116.105 115.700 0.289 0.000 2.503 139 S HA 0.068 4.535 4.470 -0.004 0.000 0.217 139 S C 0.233 175.064 174.600 0.384 0.000 0.999 139 S CA 0.210 58.582 58.200 0.286 0.000 0.914 139 S CB 0.020 63.357 63.200 0.228 0.000 0.782 139 S HN 0.682 nan 8.310 nan 0.000 0.520 143 G N 0.161 108.976 108.800 0.025 0.000 3.075 143 G HA2 0.540 4.498 3.960 -0.004 0.000 0.253 143 G HA3 0.540 4.498 3.960 -0.004 0.000 0.253 143 G C 0.736 175.639 174.900 0.005 0.000 1.353 143 G CA 0.067 45.182 45.100 0.026 0.000 1.051 143 G HN 0.733 nan 8.290 nan 0.000 0.553 144 G N -1.220 107.587 108.800 0.012 0.000 2.534 144 G HA2 0.052 4.010 3.960 -0.004 0.000 0.217 144 G HA3 0.052 4.010 3.960 -0.004 0.000 0.217 144 G C 1.222 176.111 174.900 -0.018 0.000 1.128 144 G CA 0.757 45.860 45.100 0.004 0.000 0.784 144 G HN 0.418 nan 8.290 nan 0.000 0.542 145 Q N 0.019 119.802 119.800 -0.029 0.000 2.247 145 Q HA 0.284 4.621 4.340 -0.004 0.000 0.211 145 Q C 2.289 178.256 176.000 -0.055 0.000 0.861 145 Q CA 0.012 55.791 55.803 -0.040 0.000 0.949 145 Q CB 0.845 29.558 28.738 -0.041 0.000 1.115 145 Q HN 0.289 nan 8.270 nan 0.000 0.507 146 S N -0.237 115.424 115.700 -0.064 0.000 2.428 146 S HA 0.112 4.579 4.470 -0.004 0.000 0.230 146 S C 0.518 175.026 174.600 -0.153 0.000 1.014 146 S CA 0.719 58.862 58.200 -0.095 0.000 0.957 146 S CB 0.254 63.400 63.200 -0.089 0.000 0.784 146 S HN 0.250 nan 8.310 nan 0.000 0.499 147 L N -0.249 120.886 121.223 -0.146 0.000 2.359 147 L HA 0.356 4.694 4.340 -0.004 0.000 0.256 147 L C -2.037 174.765 176.870 -0.115 0.000 1.026 147 L CA -2.012 52.728 54.840 -0.165 0.000 0.828 147 L CB 1.375 43.306 42.059 -0.213 0.000 1.406 147 L HN -0.204 nan 8.230 nan 0.000 0.413 148 P HA -0.037 nan 4.420 nan 0.000 0.217 148 P C -0.319 176.907 177.300 -0.122 0.000 1.150 148 P CA 1.182 64.226 63.100 -0.094 0.000 0.832 148 P CB 0.325 31.975 31.700 -0.084 0.000 0.787 149 E N 0.022 120.114 120.200 -0.180 0.000 2.212 149 E HA 0.444 4.792 4.350 -0.004 0.000 0.268 149 E C 0.111 176.611 176.600 -0.166 0.000 0.902 149 E CA -0.751 55.505 56.400 -0.239 0.000 0.779 149 E CB 2.317 31.657 29.700 -0.599 0.000 1.172 149 E HN 0.150 nan 8.360 nan 0.000 0.409 150 I N -2.378 118.132 120.570 -0.100 0.000 3.067 150 I HA 0.514 4.682 4.170 -0.004 0.000 0.312 150 I C -0.105 175.978 176.117 -0.056 0.000 1.073 150 I CA -1.276 59.978 61.300 -0.077 0.000 1.016 150 I CB 1.514 39.490 38.000 -0.041 0.000 1.227 150 I HN 0.083 nan 8.210 nan 0.000 0.456 151 K N 2.368 122.702 120.400 -0.110 0.000 2.550 151 K HA 0.085 4.403 4.320 -0.004 0.000 0.280 151 K C -1.763 174.840 176.600 0.005 0.000 0.987 151 K CA -0.667 55.551 56.287 -0.116 0.000 1.048 151 K CB 0.298 32.704 32.500 -0.156 0.000 0.879 151 K HN 0.511 nan 8.250 nan 0.000 0.491 152 P HA -0.074 nan 4.420 nan 0.000 0.255 152 P C -0.298 177.004 177.300 0.003 0.000 1.248 152 P CA 0.374 63.496 63.100 0.037 0.000 0.807 152 P CB 0.157 31.959 31.700 0.171 0.000 1.150 153 H N 3.341 122.362 119.070 -0.080 0.000 2.897 153 H HA 0.041 4.594 4.556 -0.004 0.000 0.347 153 H C -1.229 173.970 175.328 -0.215 0.000 1.068 153 H CA -0.738 55.256 56.048 -0.089 0.000 1.426 153 H CB 1.092 30.823 29.762 -0.051 0.000 1.410 153 H HN -0.009 nan 8.280 nan 0.000 0.597 154 P HA -0.036 nan 4.420 nan 0.000 0.237 154 P C 1.034 178.164 177.300 -0.284 0.000 1.178 154 P CA 0.887 63.776 63.100 -0.352 0.000 0.766 154 P CB 0.027 31.468 31.700 -0.431 0.000 0.876 155 A N 1.663 124.627 122.820 0.239 0.000 1.917 155 A HA -0.138 4.179 4.320 -0.004 0.000 0.219 155 A C -0.095 177.562 177.584 0.122 0.000 1.182 155 A CA 1.926 54.134 52.037 0.285 0.000 0.633 155 A CB -2.201 16.898 19.000 0.166 0.000 0.819 155 A HN 0.236 nan 8.150 nan 0.000 0.448 156 P HA -0.115 nan 4.420 nan 0.000 0.218 156 P C 0.991 178.409 177.300 0.197 0.000 1.149 156 P CA 0.861 63.957 63.100 -0.005 0.000 0.817 156 P CB -0.179 31.405 31.700 -0.192 0.000 0.785 157 F N -2.105 117.825 119.950 -0.035 0.000 2.186 157 F HA -0.117 4.407 4.527 -0.004 0.000 0.299 157 F C 2.220 178.061 175.800 0.068 0.000 1.090 157 F CA 0.492 58.456 58.000 -0.061 0.000 1.307 157 F CB -1.910 36.944 39.000 -0.243 0.000 1.019 157 F HN -0.064 nan 8.300 nan 0.000 0.489 158 Y N -1.533 118.952 120.300 0.309 0.000 2.242 158 Y HA -0.240 4.308 4.550 -0.004 0.000 0.291 158 Y C 2.498 178.532 175.900 0.223 0.000 1.137 158 Y CA 0.754 58.991 58.100 0.229 0.000 1.181 158 Y CB -1.531 37.042 38.460 0.189 0.000 0.989 158 Y HN 0.091 nan 8.280 nan 0.000 0.527 159 Y N 0.277 120.750 120.300 0.289 0.000 2.128 159 Y HA -0.246 4.302 4.550 -0.004 0.000 0.284 159 Y C 2.128 178.160 175.900 0.220 0.000 1.154 159 Y CA 1.498 59.718 58.100 0.200 0.000 1.149 159 Y CB -0.662 37.892 38.460 0.156 0.000 0.976 159 Y HN 0.035 nan 8.280 nan 0.000 0.505 160 L N -1.425 119.997 121.223 0.332 0.000 2.083 160 L HA -0.311 4.027 4.340 -0.004 0.000 0.209 160 L C 2.626 179.671 176.870 0.293 0.000 1.083 160 L CA 1.306 56.360 54.840 0.357 0.000 0.752 160 L CB -0.941 41.362 42.059 0.407 0.000 0.899 160 L HN 0.348 nan 8.230 nan 0.000 0.433 161 C N 0.034 119.479 119.300 0.242 0.000 2.413 161 C HA -0.143 4.315 4.460 -0.004 0.000 0.276 161 C C 2.919 177.956 174.990 0.078 0.000 1.236 161 C CA 1.010 60.138 59.018 0.183 0.000 1.735 161 C CB -1.586 26.289 27.740 0.226 0.000 2.031 161 C HN 0.714 nan 8.230 nan 0.000 0.474 162 G N -0.058 108.753 108.800 0.018 0.000 2.404 162 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.215 162 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.215 162 G C 1.613 176.399 174.900 -0.191 0.000 1.174 162 G CA 1.105 46.155 45.100 -0.084 0.000 0.780 162 G HN 0.632 nan 8.290 nan 0.000 0.537 163 K N -0.667 119.524 120.400 -0.347 0.000 2.148 163 K HA 0.061 4.378 4.320 -0.004 0.000 0.204 163 K C 1.534 177.761 176.600 -0.622 0.000 1.050 163 K CA 0.888 56.836 56.287 -0.565 0.000 0.942 163 K CB -0.179 31.827 32.500 -0.824 0.000 0.724 163 K HN 0.331 nan 8.250 nan 0.000 0.446 164 F N -0.178 119.737 119.950 -0.059 0.000 2.695 164 F HA 0.315 4.839 4.527 -0.004 0.000 0.303 164 F C 0.916 176.705 175.800 -0.018 0.000 1.091 164 F CA 0.240 58.233 58.000 -0.012 0.000 1.300 164 F CB 1.108 40.125 39.000 0.028 0.000 1.071 164 F HN 0.168 nan 8.300 nan 0.000 0.578 165 G N 1.806 110.638 108.800 0.054 0.000 2.289 165 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.280 165 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.280 165 G C -0.428 174.466 174.900 -0.010 0.000 1.089 165 G CA -0.109 44.989 45.100 -0.003 0.000 0.939 165 G HN 0.294 nan 8.290 nan 0.000 0.499 166 L N -1.288 119.941 121.223 0.009 0.000 2.333 166 L HA 0.665 5.003 4.340 -0.004 0.000 0.263 166 L C 0.246 177.088 176.870 -0.047 0.000 1.014 166 L CA -1.676 53.176 54.840 0.021 0.000 0.820 166 L CB 1.349 43.491 42.059 0.137 0.000 1.352 166 L HN 0.096 nan 8.230 nan 0.000 0.421 167 Y N 0.870 121.237 120.300 0.111 0.000 2.301 167 Y HA 0.168 4.715 4.550 -0.004 0.000 0.328 167 Y C -1.460 174.522 175.900 0.137 0.000 1.242 167 Y CA -1.461 56.709 58.100 0.116 0.000 1.323 167 Y CB 0.178 38.691 38.460 0.089 0.000 1.266 167 Y HN 0.403 nan 8.280 nan 0.000 0.527 168 P HA -0.245 nan 4.420 nan 0.000 0.217 168 P C 0.927 178.348 177.300 0.202 0.000 1.151 168 P CA 2.349 65.594 63.100 0.241 0.000 0.849 168 P CB 0.132 31.987 31.700 0.258 0.000 0.787 169 K N -0.205 120.323 120.400 0.213 0.000 2.362 169 K HA -0.133 4.185 4.320 -0.004 0.000 0.200 169 K C 1.611 178.349 176.600 0.230 0.000 1.046 169 K CA 1.159 57.555 56.287 0.182 0.000 0.952 169 K CB -0.656 31.900 32.500 0.093 0.000 0.753 169 K HN 0.220 nan 8.250 nan 0.000 0.466 170 Q N 0.683 120.632 119.800 0.248 0.000 2.415 170 Q HA 0.213 4.550 4.340 -0.004 0.000 0.206 170 Q C -0.156 176.035 176.000 0.319 0.000 0.946 170 Q CA 0.160 56.123 55.803 0.267 0.000 0.951 170 Q CB 0.145 29.018 28.738 0.226 0.000 1.026 170 Q HN 0.379 nan 8.270 nan 0.000 0.510 171 I N 1.436 122.158 120.570 0.254 0.000 2.378 171 I HA 0.214 4.382 4.170 -0.004 0.000 0.291 171 I C -0.930 175.168 176.117 -0.032 0.000 0.992 171 I CA -1.094 60.253 61.300 0.078 0.000 1.154 171 I CB 1.527 39.504 38.000 -0.039 0.000 1.315 171 I HN -0.006 nan 8.210 nan 0.000 0.448 172 L N 7.495 128.500 121.223 -0.362 0.000 2.282 172 L HA 0.535 4.872 4.340 -0.004 0.000 0.288 172 L C -1.294 175.277 176.870 -0.498 0.000 1.033 172 L CA 0.078 54.496 54.840 -0.703 0.000 0.807 172 L CB 1.036 42.272 42.059 -1.371 0.000 1.209 172 L HN 0.359 nan 8.230 nan 0.000 0.423 173 F N 4.816 124.454 119.950 -0.519 0.000 2.492 173 F HA 0.743 5.267 4.527 -0.004 0.000 0.327 173 F C -0.729 174.822 175.800 -0.414 0.000 1.079 173 F CA -0.507 57.187 58.000 -0.509 0.000 0.967 173 F CB 1.886 40.573 39.000 -0.522 0.000 1.169 173 F HN 0.197 nan 8.300 nan 0.000 0.472 174 V N 4.347 123.577 119.914 -1.139 0.000 2.443 174 V HA 0.836 4.953 4.120 -0.004 0.000 0.293 174 V C -0.104 175.659 176.094 -0.553 0.000 1.021 174 V CA -0.305 61.584 62.300 -0.685 0.000 0.848 174 V CB 0.927 32.370 31.823 -0.633 0.000 0.998 174 V HN 1.017 nan 8.190 nan 0.000 0.424 175 G N 2.662 111.338 108.800 -0.207 0.000 2.687 175 G HA2 0.616 4.574 3.960 -0.004 0.000 0.291 175 G HA3 0.616 4.574 3.960 -0.004 0.000 0.291 175 G C -0.632 174.194 174.900 -0.123 0.000 1.420 175 G CA 0.111 45.175 45.100 -0.061 0.000 0.796 175 G HN 0.573 nan 8.290 nan 0.000 0.485 176 D N -1.850 118.480 120.400 -0.118 0.000 2.520 176 D HA 0.158 4.796 4.640 -0.004 0.000 0.223 176 D C 0.654 176.865 176.300 -0.149 0.000 1.186 176 D CA 0.511 54.388 54.000 -0.206 0.000 0.821 176 D CB 0.656 41.276 40.800 -0.300 0.000 1.072 176 D HN 0.581 nan 8.370 nan 0.000 0.518 177 S N -0.238 115.408 115.700 -0.091 0.000 2.627 177 S HA 0.233 4.701 4.470 -0.004 0.000 0.283 177 S C 1.023 175.547 174.600 -0.126 0.000 1.127 177 S CA -0.554 57.600 58.200 -0.076 0.000 0.863 177 S CB 2.113 65.292 63.200 -0.035 0.000 1.121 177 S HN 0.038 nan 8.310 nan 0.000 0.479 178 Q N 1.255 120.950 119.800 -0.176 0.000 2.291 178 Q HA -0.124 4.213 4.340 -0.004 0.000 0.206 178 Q C 1.033 176.704 176.000 -0.549 0.000 0.976 178 Q CA 1.431 56.894 55.803 -0.567 0.000 0.875 178 Q CB -0.607 27.714 28.738 -0.694 0.000 0.927 178 Q HN 0.669 nan 8.270 nan 0.000 0.450 179 N N 1.700 120.329 118.700 -0.118 0.000 2.084 179 N HA -0.154 4.584 4.740 -0.004 0.000 0.190 179 N C 1.183 176.675 175.510 -0.030 0.000 1.030 179 N CA 1.635 54.690 53.050 0.007 0.000 0.849 179 N CB -0.245 38.297 38.487 0.091 0.000 1.012 179 N HN 0.422 nan 8.380 nan 0.000 0.423 180 D N 1.231 121.624 120.400 -0.012 0.000 2.097 180 D HA -0.093 4.545 4.640 -0.004 0.000 0.195 180 D C 2.038 178.329 176.300 -0.015 0.000 0.989 180 D CA 0.712 54.749 54.000 0.061 0.000 0.827 180 D CB -0.093 40.851 40.800 0.241 0.000 0.966 180 D HN 0.182 nan 8.370 nan 0.000 0.456 181 I N 0.652 121.127 120.570 -0.158 0.000 2.286 181 I HA -0.169 3.999 4.170 -0.004 0.000 0.245 181 I C 2.341 178.300 176.117 -0.263 0.000 1.104 181 I CA 0.688 61.811 61.300 -0.295 0.000 1.397 181 I CB -1.295 36.484 38.000 -0.369 0.000 1.072 181 I HN -0.111 nan 8.210 nan 0.000 0.417 182 F N 1.668 121.546 119.950 -0.120 0.000 2.134 182 F HA -0.094 4.430 4.527 -0.005 0.000 0.299 182 F C 2.698 178.472 175.800 -0.043 0.000 1.097 182 F CA 0.837 58.812 58.000 -0.042 0.000 1.264 182 F CB -1.622 37.378 39.000 0.000 0.000 1.001 182 F HN 0.044 nan 8.300 nan 0.000 0.479 183 A N 0.113 122.995 122.820 0.103 0.000 1.908 183 A HA -0.073 4.245 4.320 -0.004 0.000 0.218 183 A C 2.493 180.158 177.584 0.134 0.000 1.181 183 A CA 2.081 54.102 52.037 -0.027 0.000 0.627 183 A CB -1.281 17.530 19.000 -0.315 0.000 0.818 183 A HN 0.300 nan 8.150 nan 0.000 0.445 184 A N -1.154 121.789 122.820 0.204 0.000 1.877 184 A HA -0.165 4.152 4.320 -0.004 0.000 0.216 184 A C 2.063 179.726 177.584 0.133 0.000 1.186 184 A CA 1.732 53.851 52.037 0.137 0.000 0.620 184 A CB -0.893 18.098 19.000 -0.015 0.000 0.822 184 A HN 0.611 nan 8.150 nan 0.000 0.443 185 H N -0.449 118.688 119.070 0.111 0.000 2.353 185 H HA -0.078 4.475 4.556 -0.004 0.000 0.300 185 H C 2.617 177.981 175.328 0.061 0.000 1.090 185 H CA 1.484 57.581 56.048 0.082 0.000 1.327 185 H CB -0.658 29.167 29.762 0.105 0.000 1.383 185 H HN 0.512 nan 8.280 nan 0.000 0.508 186 S N -0.024 115.785 115.700 0.183 0.000 2.383 186 S HA -0.068 4.400 4.470 -0.004 0.000 0.227 186 S C 2.305 176.951 174.600 0.077 0.000 1.026 186 S CA 0.933 59.184 58.200 0.086 0.000 0.981 186 S CB -0.202 63.004 63.200 0.010 0.000 0.818 186 S HN 0.491 nan 8.310 nan 0.000 0.472 187 A N -0.139 122.707 122.820 0.043 0.000 2.016 187 A HA 0.431 4.748 4.320 -0.004 0.000 0.217 187 A C 1.709 179.369 177.584 0.127 0.000 1.162 187 A CA 1.162 53.186 52.037 -0.021 0.000 0.662 187 A CB -0.943 17.995 19.000 -0.104 0.000 0.812 187 A HN 1.410 nan 8.150 nan 0.000 0.450 188 G N -2.311 106.565 108.800 0.126 0.000 2.141 188 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.195 188 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.195 188 G C -0.071 174.900 174.900 0.119 0.000 1.012 188 G CA -0.166 45.011 45.100 0.128 0.000 0.696 188 G HN 0.656 nan 8.290 nan 0.000 0.508 189 C N 1.126 120.478 119.300 0.087 0.000 2.341 189 C HA 0.857 5.314 4.460 -0.004 0.000 0.338 189 C C 1.258 176.300 174.990 0.087 0.000 1.257 189 C CA -0.131 58.915 59.018 0.048 0.000 1.883 189 C CB 0.701 28.347 27.740 -0.157 0.000 2.334 189 C HN 1.183 nan 8.230 nan 0.000 0.524 190 A N 2.372 125.291 122.820 0.165 0.000 2.445 190 A HA 0.528 4.845 4.320 -0.004 0.000 0.242 190 A C -0.255 177.408 177.584 0.131 0.000 1.075 190 A CA -0.020 52.139 52.037 0.202 0.000 0.777 190 A CB 0.344 19.616 19.000 0.454 0.000 1.013 190 A HN 1.083 nan 8.150 nan 0.000 0.493 191 V N 3.477 123.488 119.914 0.162 0.000 2.733 191 V HA 0.486 4.603 4.120 -0.004 0.000 0.306 191 V C -0.719 175.477 176.094 0.169 0.000 1.084 191 V CA -0.532 61.827 62.300 0.098 0.000 0.905 191 V CB 2.120 33.950 31.823 0.012 0.000 1.010 191 V HN 0.771 nan 8.190 nan 0.000 0.424 192 V N 5.835 125.778 119.914 0.047 0.000 2.432 192 V HA 0.641 4.759 4.120 -0.004 0.000 0.275 192 V C 0.929 176.945 176.094 -0.131 0.000 1.043 192 V CA 0.325 62.585 62.300 -0.067 0.000 0.925 192 V CB 1.352 33.045 31.823 -0.217 0.000 0.985 192 V HN 1.040 nan 8.190 nan 0.000 0.466 193 G N 5.227 113.932 108.800 -0.159 0.000 2.347 193 G HA2 0.613 4.571 3.960 -0.004 0.000 0.314 193 G HA3 0.613 4.571 3.960 -0.004 0.000 0.314 193 G C -0.744 174.025 174.900 -0.218 0.000 1.126 193 G CA -0.543 44.455 45.100 -0.170 0.000 0.929 193 G HN 0.602 nan 8.290 nan 0.000 0.441 194 L N 1.952 123.003 121.223 -0.287 0.000 2.334 194 L HA 0.320 4.658 4.340 -0.004 0.000 0.277 194 L C 1.730 178.354 176.870 -0.409 0.000 1.075 194 L CA -0.637 53.938 54.840 -0.442 0.000 0.804 194 L CB 1.858 43.435 42.059 -0.804 0.000 1.174 194 L HN 0.706 nan 8.230 nan 0.000 0.438 195 T N -2.752 111.613 114.554 -0.316 0.000 3.144 195 T HA -0.032 4.316 4.350 -0.004 0.000 0.249 195 T C 0.779 175.428 174.700 -0.086 0.000 1.089 195 T CA 0.121 62.129 62.100 -0.153 0.000 0.989 195 T CB -0.264 68.576 68.868 -0.047 0.000 0.992 195 T HN 0.617 nan 8.240 nan 0.000 0.540 196 Y N -0.397 119.814 120.300 -0.149 0.000 2.481 196 Y HA 0.740 5.288 4.550 -0.004 0.000 0.247 196 Y C 0.866 176.636 175.900 -0.216 0.000 1.151 196 Y CA -2.109 55.897 58.100 -0.157 0.000 1.238 196 Y CB -0.501 37.841 38.460 -0.196 0.000 1.179 196 Y HN 0.169 nan 8.280 nan 0.000 0.524 197 G N 0.197 108.935 108.800 -0.103 0.000 2.849 197 G HA2 0.364 4.321 3.960 -0.004 0.000 0.174 197 G HA3 0.364 4.321 3.960 -0.004 0.000 0.174 197 G C -1.606 173.207 174.900 -0.146 0.000 1.370 197 G CA -0.738 44.170 45.100 -0.320 0.000 1.040 197 G HN 0.097 nan 8.290 nan 0.000 0.582 198 Y N 0.096 120.367 120.300 -0.049 0.000 2.388 198 Y HA 0.520 5.068 4.550 -0.004 0.000 0.328 198 Y C 0.138 175.882 175.900 -0.260 0.000 0.963 198 Y CA -2.236 55.781 58.100 -0.137 0.000 1.240 198 Y CB 1.274 39.654 38.460 -0.133 0.000 1.118 198 Y HN 0.401 nan 8.280 nan 0.000 0.484 199 N N 1.970 120.592 118.700 -0.131 0.000 2.598 199 N HA 0.128 4.865 4.740 -0.004 0.000 0.295 199 N C -1.219 174.258 175.510 -0.056 0.000 1.729 199 N CA -0.592 52.345 53.050 -0.188 0.000 0.877 199 N CB -0.317 38.149 38.487 -0.036 0.000 1.405 199 N HN 0.543 nan 8.380 nan 0.000 0.491 200 Y N -1.012 119.319 120.300 0.052 0.000 4.409 200 Y HA -0.342 4.206 4.550 -0.005 0.000 0.228 200 Y C 0.673 176.585 175.900 0.020 0.000 1.108 200 Y CA 0.448 58.570 58.100 0.036 0.000 1.955 200 Y CB -2.585 35.907 38.460 0.052 0.000 1.615 200 Y HN 0.291 nan 8.280 nan 0.000 0.665 201 N N -1.466 117.283 118.700 0.082 0.000 2.753 201 N HA -0.217 4.521 4.740 -0.004 0.000 0.251 201 N C -0.301 175.256 175.510 0.079 0.000 1.097 201 N CA 1.535 54.623 53.050 0.062 0.000 0.786 201 N CB -1.170 37.345 38.487 0.046 0.000 1.137 201 N HN 0.656 nan 8.380 nan 0.000 0.566 202 I N 1.267 121.902 120.570 0.109 0.000 2.353 202 I HA 0.257 4.425 4.170 -0.004 0.000 0.293 202 I C -1.897 174.253 176.117 0.054 0.000 0.992 202 I CA -1.864 59.491 61.300 0.092 0.000 1.268 202 I CB 1.117 39.195 38.000 0.129 0.000 1.387 202 I HN -0.254 nan 8.210 nan 0.000 0.478 203 P HA 0.011 nan 4.420 nan 0.000 0.265 203 P C 0.654 177.955 177.300 0.001 0.000 1.193 203 P CA -0.145 62.965 63.100 0.017 0.000 0.765 203 P CB 0.733 32.444 31.700 0.018 0.000 0.823 204 I N 3.767 124.322 120.570 -0.025 0.000 2.454 204 I HA -0.206 3.961 4.170 -0.004 0.000 0.254 204 I C 1.974 178.065 176.117 -0.042 0.000 1.156 204 I CA 1.355 62.622 61.300 -0.055 0.000 1.433 204 I CB -0.979 36.965 38.000 -0.094 0.000 1.082 204 I HN 0.419 nan 8.210 nan 0.000 0.432 205 A N -0.543 122.262 122.820 -0.024 0.000 1.986 205 A HA -0.319 3.999 4.320 -0.004 0.000 0.220 205 A C 2.338 179.930 177.584 0.013 0.000 1.171 205 A CA 1.990 54.020 52.037 -0.011 0.000 0.640 205 A CB -0.810 18.187 19.000 -0.005 0.000 0.811 205 A HN 0.643 nan 8.150 nan 0.000 0.451 206 Q N 0.293 120.108 119.800 0.024 0.000 2.170 206 Q HA -0.151 4.186 4.340 -0.004 0.000 0.203 206 Q C 1.911 177.968 176.000 0.097 0.000 0.976 206 Q CA 1.810 57.646 55.803 0.054 0.000 0.858 206 Q CB -0.157 28.618 28.738 0.061 0.000 0.907 206 Q HN 0.778 nan 8.270 nan 0.000 0.433 207 S N -0.489 115.257 115.700 0.077 0.000 2.603 207 S HA 0.095 4.562 4.470 -0.004 0.000 0.220 207 S C -0.020 174.713 174.600 0.221 0.000 0.967 207 S CA 0.060 58.352 58.200 0.153 0.000 0.920 207 S CB 0.020 63.128 63.200 -0.153 0.000 0.773 207 S HN 0.334 nan 8.310 nan 0.000 0.529 208 K N 1.236 121.714 120.400 0.130 0.000 3.619 208 K HA -0.095 4.222 4.320 -0.004 0.000 0.275 208 K C -2.694 174.018 176.600 0.187 0.000 0.993 208 K CA 0.427 56.788 56.287 0.124 0.000 0.787 208 K CB -1.611 30.947 32.500 0.097 0.000 1.431 208 K HN 0.458 nan 8.250 nan 0.000 0.451 209 P HA -0.008 nan 4.420 nan 0.000 0.273 209 P C 0.193 177.464 177.300 -0.049 0.000 1.250 209 P CA -0.094 63.007 63.100 0.002 0.000 0.793 209 P CB 0.587 32.243 31.700 -0.073 0.000 1.011 210 D N -0.711 119.620 120.400 -0.114 0.000 2.149 210 D HA -0.036 4.602 4.640 -0.004 0.000 0.201 210 D C 0.234 176.130 176.300 -0.674 0.000 0.972 210 D CA 1.526 55.256 54.000 -0.449 0.000 0.835 210 D CB 0.239 40.624 40.800 -0.691 0.000 0.966 210 D HN 0.459 nan 8.370 nan 0.000 0.476 211 W N 0.258 121.396 121.300 -0.270 0.000 2.950 211 W HA 0.539 5.196 4.660 -0.004 0.000 0.340 211 W C -0.618 175.551 176.519 -0.584 0.000 1.139 211 W CA -0.694 56.349 57.345 -0.503 0.000 1.188 211 W CB 1.272 30.207 29.460 -0.876 0.000 1.426 211 W HN -0.374 nan 8.180 nan 0.000 0.531 212 I N 2.386 122.748 120.570 -0.348 0.000 2.447 212 I HA 0.380 4.547 4.170 -0.004 0.000 0.287 212 I C -1.179 174.808 176.117 -0.217 0.000 1.023 212 I CA -0.586 60.558 61.300 -0.260 0.000 1.083 212 I CB 1.141 39.078 38.000 -0.105 0.000 1.245 212 I HN 0.012 nan 8.210 nan 0.000 0.434 213 F N 3.499 123.420 119.950 -0.048 0.000 2.565 213 F HA 0.371 4.896 4.527 -0.004 0.000 0.313 213 F C 0.899 176.644 175.800 -0.090 0.000 1.091 213 F CA -1.138 56.822 58.000 -0.067 0.000 0.915 213 F CB 1.545 40.475 39.000 -0.115 0.000 1.208 213 F HN 0.383 nan 8.300 nan 0.000 0.453 214 D N -0.183 120.323 120.400 0.176 0.000 2.333 214 D HA -0.008 4.629 4.640 -0.004 0.000 0.208 214 D C -0.152 176.273 176.300 0.208 0.000 0.984 214 D CA 1.037 55.117 54.000 0.134 0.000 0.873 214 D CB 0.401 41.269 40.800 0.114 0.000 0.935 214 D HN 0.382 nan 8.370 nan 0.000 0.521 215 D N -0.936 119.562 120.400 0.164 0.000 2.787 215 D HA 0.048 4.686 4.640 -0.004 0.000 0.246 215 D C 0.206 176.612 176.300 0.177 0.000 1.150 215 D CA -0.826 53.287 54.000 0.188 0.000 0.864 215 D CB 1.219 42.059 40.800 0.066 0.000 1.481 215 D HN -0.221 nan 8.370 nan 0.000 0.509 216 F N 3.476 123.512 119.950 0.144 0.000 2.202 216 F HA -0.074 4.450 4.527 -0.004 0.000 0.301 216 F C 2.005 177.775 175.800 -0.051 0.000 1.082 216 F CA 1.862 59.903 58.000 0.068 0.000 1.313 216 F CB 0.132 39.199 39.000 0.112 0.000 1.024 216 F HN 0.515 nan 8.300 nan 0.000 0.495 217 A N -0.416 122.463 122.820 0.098 0.000 2.125 217 A HA -0.174 4.144 4.320 -0.004 0.000 0.219 217 A C 1.823 179.258 177.584 -0.248 0.000 1.156 217 A CA 1.670 53.678 52.037 -0.048 0.000 0.671 217 A CB -0.811 18.188 19.000 -0.001 0.000 0.794 217 A HN 0.405 nan 8.150 nan 0.000 0.459 218 D N 0.188 120.349 120.400 -0.399 0.000 2.263 218 D HA -0.114 4.524 4.640 -0.004 0.000 0.208 218 D C 1.622 177.382 176.300 -0.901 0.000 0.971 218 D CA 0.857 54.389 54.000 -0.780 0.000 0.867 218 D CB -0.310 39.679 40.800 -1.350 0.000 0.929 218 D HN 0.584 nan 8.370 nan 0.000 0.492 219 I N 0.576 120.756 120.570 -0.650 0.000 2.423 219 I HA -0.247 3.920 4.170 -0.004 0.000 0.254 219 I C 2.175 178.051 176.117 -0.402 0.000 1.151 219 I CA 0.639 61.643 61.300 -0.494 0.000 1.421 219 I CB -0.162 37.523 38.000 -0.526 0.000 1.079 219 I HN -0.013 nan 8.210 nan 0.000 0.431 220 L N 0.276 121.305 121.223 -0.323 0.000 2.362 220 L HA -0.163 4.175 4.340 -0.004 0.000 0.219 220 L C 2.283 179.041 176.870 -0.186 0.000 1.134 220 L CA 1.091 55.807 54.840 -0.207 0.000 0.807 220 L CB -0.499 41.476 42.059 -0.140 0.000 0.927 220 L HN 0.179 nan 8.230 nan 0.000 0.447 221 K N 0.642 120.888 120.400 -0.257 0.000 2.283 221 K HA -0.055 4.262 4.320 -0.004 0.000 0.202 221 K C 1.563 178.085 176.600 -0.130 0.000 1.048 221 K CA 1.025 57.202 56.287 -0.184 0.000 0.948 221 K CB 0.046 32.408 32.500 -0.230 0.000 0.742 221 K HN 0.470 nan 8.250 nan 0.000 0.458 222 I N -2.434 118.010 120.570 -0.209 0.000 3.927 222 I HA 0.163 4.330 4.170 -0.004 0.000 0.332 222 I C 0.484 176.545 176.117 -0.094 0.000 1.485 222 I CA -0.108 61.086 61.300 -0.177 0.000 1.131 222 I CB 0.531 38.206 38.000 -0.543 0.000 1.092 222 I HN -0.115 nan 8.210 nan 0.000 0.410 223 T N -3.039 111.473 114.554 -0.070 0.000 3.087 223 T HA 0.671 5.019 4.350 -0.004 0.000 0.283 223 T C 0.395 175.179 174.700 0.140 0.000 0.956 223 T CA 0.645 62.769 62.100 0.039 0.000 0.894 223 T CB 0.392 69.168 68.868 -0.153 0.000 1.160 223 T HN 0.778 nan 8.240 nan 0.000 0.532 224 Q N 0.000 119.839 119.800 0.064 0.000 2.315 224 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 224 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 224 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 224 Q HN 0.000 nan 8.270 nan 0.000 0.481