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 3pyu_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.892 174.900 -0.013 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 3 N N -0.713 117.979 118.700 -0.014 0.000 2.994 3 N HA 0.161 4.901 4.740 -0.000 0.000 0.287 3 N C -0.333 175.152 175.510 -0.043 0.000 0.846 3 N CA 0.119 53.148 53.050 -0.035 0.000 1.256 3 N CB 0.211 38.671 38.487 -0.045 0.000 1.330 3 N HN 0.548 nan 8.380 nan 0.000 1.205 4 K N 2.302 122.676 120.400 -0.043 0.000 3.451 4 K HA -0.147 4.173 4.320 -0.000 0.000 0.273 4 K C -0.014 176.539 176.600 -0.079 0.000 0.944 4 K CA 0.276 56.532 56.287 -0.052 0.000 0.734 4 K CB -1.652 30.855 32.500 0.011 0.000 1.437 4 K HN 0.521 nan 8.250 nan 0.000 0.454 5 I N -0.993 119.496 120.570 -0.135 0.000 3.110 5 I HA -0.124 4.046 4.170 -0.000 0.000 0.305 5 I C 0.781 176.859 176.117 -0.065 0.000 1.232 5 I CA 0.624 61.845 61.300 -0.131 0.000 1.431 5 I CB 0.039 37.921 38.000 -0.195 0.000 1.320 5 I HN 0.347 nan 8.210 nan 0.000 0.583 6 H N 7.258 126.221 119.070 -0.179 0.000 3.217 6 H HA 0.054 4.610 4.556 -0.000 0.000 0.272 6 H C -1.595 173.659 175.328 -0.124 0.000 0.929 6 H CA -1.028 54.874 56.048 -0.244 0.000 1.425 6 H CB 0.612 30.200 29.762 -0.290 0.000 1.505 6 H HN 0.473 nan 8.280 nan 0.000 0.542 7 P HA -0.267 nan 4.420 nan 0.000 0.217 7 P C 1.250 178.563 177.300 0.021 0.000 1.148 7 P CA 0.936 64.139 63.100 0.173 0.000 0.828 7 P CB 0.240 32.060 31.700 0.201 0.000 0.783 8 I N -0.434 120.019 120.570 -0.195 0.000 2.090 8 I HA -0.138 4.032 4.170 -0.000 0.000 0.236 8 I C 2.508 178.435 176.117 -0.316 0.000 1.064 8 I CA 2.240 63.321 61.300 -0.365 0.000 1.324 8 I CB -2.278 35.302 38.000 -0.700 0.000 1.044 8 I HN 0.023 nan 8.210 nan 0.000 0.399 9 G N 0.003 108.587 108.800 -0.361 0.000 2.479 9 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 9 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 9 G C 1.607 176.486 174.900 -0.034 0.000 1.115 9 G CA 0.220 45.198 45.100 -0.202 0.000 0.757 9 G HN 0.252 nan 8.290 nan 0.000 0.560 10 F N 2.004 121.853 119.950 -0.169 0.000 2.098 10 F HA 0.121 4.648 4.527 -0.000 0.000 0.294 10 F C 2.266 177.990 175.800 -0.127 0.000 1.107 10 F CA 0.658 58.587 58.000 -0.118 0.000 1.234 10 F CB -0.167 38.783 39.000 -0.084 0.000 1.002 10 F HN 0.015 nan 8.300 nan 0.000 0.472 11 R N 1.006 121.395 120.500 -0.184 0.000 2.335 11 R HA 0.042 4.382 4.340 -0.000 0.000 0.223 11 R C 2.069 178.206 176.300 -0.272 0.000 0.940 11 R CA -0.100 55.815 56.100 -0.308 0.000 1.086 11 R CB -0.816 29.329 30.300 -0.259 0.000 1.073 11 R HN 0.325 nan 8.270 nan 0.000 0.504 12 L N 0.963 122.012 121.223 -0.289 0.000 2.189 12 L HA -0.127 4.212 4.340 -0.000 0.000 0.214 12 L C 1.641 178.166 176.870 -0.573 0.000 1.097 12 L CA 1.967 56.516 54.840 -0.485 0.000 0.764 12 L CB -0.891 40.877 42.059 -0.485 0.000 0.900 12 L HN 0.233 nan 8.230 nan 0.000 0.436 13 G N -0.390 108.225 108.800 -0.308 0.000 2.404 13 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.213 13 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.213 13 G C 1.472 176.312 174.900 -0.100 0.000 1.189 13 G CA 0.653 45.655 45.100 -0.162 0.000 0.796 13 G HN 0.383 nan 8.290 nan 0.000 0.532 14 I N -0.315 120.177 120.570 -0.131 0.000 5.414 14 I HA 0.047 4.217 4.170 -0.000 0.000 0.219 14 I C 2.641 178.700 176.117 -0.097 0.000 0.931 14 I CA 0.937 62.182 61.300 -0.091 0.000 1.560 14 I CB -0.287 37.648 38.000 -0.108 0.000 1.386 14 I HN 0.190 nan 8.210 nan 0.000 0.442 15 T N 1.186 115.672 114.554 -0.114 0.000 2.469 15 T HA -0.266 4.084 4.350 -0.000 0.000 0.254 15 T C 0.871 175.519 174.700 -0.087 0.000 1.214 15 T CA 1.329 63.376 62.100 -0.088 0.000 1.202 15 T CB -0.543 68.270 68.868 -0.091 0.000 0.864 15 T HN 0.319 nan 8.240 nan 0.000 0.408 16 R N 2.739 123.164 120.500 -0.125 0.000 2.570 16 R HA 0.120 4.460 4.340 -0.000 0.000 0.277 16 R C -1.172 175.038 176.300 -0.150 0.000 1.039 16 R CA 0.105 56.128 56.100 -0.129 0.000 1.065 16 R CB -0.051 30.153 30.300 -0.160 0.000 0.964 16 R HN 0.224 nan 8.270 nan 0.000 0.428 17 D N 2.935 123.300 120.400 -0.059 0.000 2.229 17 D HA 0.160 4.800 4.640 -0.000 0.000 0.249 17 D C -0.298 176.039 176.300 0.063 0.000 1.027 17 D CA -0.098 53.942 54.000 0.067 0.000 0.923 17 D CB 0.478 41.371 40.800 0.155 0.000 1.174 17 D HN 0.442 nan 8.370 nan 0.000 0.443 18 W N 2.399 123.667 121.300 -0.053 0.000 2.797 18 W HA -0.089 4.571 4.660 -0.000 0.000 0.371 18 W C 1.578 178.068 176.519 -0.048 0.000 1.334 18 W CA 0.303 57.607 57.345 -0.068 0.000 1.333 18 W CB -0.076 29.325 29.460 -0.099 0.000 1.445 18 W HN 0.712 nan 8.180 nan 0.000 0.579 19 E N 2.492 122.742 120.200 0.084 0.000 2.136 19 E HA -0.264 4.086 4.350 -0.000 0.000 0.208 19 E C 0.847 177.523 176.600 0.126 0.000 1.035 19 E CA 1.387 57.830 56.400 0.072 0.000 0.838 19 E CB 0.056 29.774 29.700 0.031 0.000 0.748 19 E HN 0.179 nan 8.360 nan 0.000 0.459 20 S N -0.265 115.516 115.700 0.136 0.000 2.457 20 S HA 0.303 4.773 4.470 -0.000 0.000 0.289 20 S C -0.748 173.877 174.600 0.043 0.000 1.163 20 S CA -0.831 57.450 58.200 0.134 0.000 1.078 20 S CB 0.577 63.853 63.200 0.127 0.000 0.987 20 S HN 0.315 nan 8.310 nan 0.000 0.482 21 R N 4.449 124.985 120.500 0.060 0.000 2.561 21 R HA 0.791 5.131 4.340 -0.000 0.000 0.297 21 R C -1.241 175.079 176.300 0.034 0.000 0.969 21 R CA -0.892 55.168 56.100 -0.067 0.000 0.879 21 R CB 1.101 31.428 30.300 0.045 0.000 1.178 21 R HN 0.774 nan 8.270 nan 0.000 0.445 22 W N 2.099 123.337 121.300 -0.104 0.000 4.048 22 W HA 0.077 4.737 4.660 -0.000 0.000 0.267 22 W C -2.024 174.417 176.519 -0.130 0.000 1.213 22 W CA -1.466 55.826 57.345 -0.088 0.000 1.205 22 W CB -0.815 28.607 29.460 -0.064 0.000 1.175 22 W HN 0.686 nan 8.180 nan 0.000 0.567 23 Y N 3.156 123.498 120.300 0.070 0.000 2.245 23 Y HA 0.488 5.038 4.550 -0.000 0.000 0.355 23 Y C 0.224 176.190 175.900 0.110 0.000 1.278 23 Y CA 1.902 59.989 58.100 -0.021 0.000 1.593 23 Y CB 0.687 39.134 38.460 -0.022 0.000 1.393 23 Y HN 0.808 nan 8.280 nan 0.000 0.662 24 A N 0.757 123.161 122.820 -0.694 0.000 2.567 24 A HA 0.544 4.864 4.320 -0.000 0.000 0.291 24 A C -0.747 176.627 177.584 -0.351 0.000 1.048 24 A CA -0.415 51.464 52.037 -0.263 0.000 0.661 24 A CB 0.053 18.927 19.000 -0.210 0.000 1.288 24 A HN 1.203 nan 8.150 nan 0.000 0.424 25 G N -0.293 108.519 108.800 0.021 0.000 2.507 25 G HA2 0.474 4.434 3.960 -0.000 0.000 0.271 25 G HA3 0.474 4.434 3.960 -0.000 0.000 0.271 25 G C 0.395 175.351 174.900 0.093 0.000 1.189 25 G CA -0.166 44.988 45.100 0.090 0.000 0.859 25 G HN 0.968 nan 8.290 nan 0.000 0.542 26 K N -0.374 120.082 120.400 0.094 0.000 2.551 26 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 26 K C 0.587 177.246 176.600 0.098 0.000 1.033 26 K CA 0.248 56.595 56.287 0.099 0.000 1.187 26 K CB 0.246 32.785 32.500 0.065 0.000 0.900 26 K HN 0.426 nan 8.250 nan 0.000 0.499 27 K N 0.293 120.765 120.400 0.119 0.000 2.477 27 K HA 0.139 4.459 4.320 -0.000 0.000 0.208 27 K C 0.666 177.375 176.600 0.182 0.000 1.117 27 K CA -0.011 56.348 56.287 0.120 0.000 1.039 27 K CB 0.865 33.422 32.500 0.096 0.000 0.937 27 K HN 0.075 nan 8.250 nan 0.000 0.570 28 Q N -1.122 118.810 119.800 0.219 0.000 1.930 28 Q HA 0.080 4.419 4.340 -0.000 0.000 0.190 28 Q C 0.250 176.437 176.000 0.311 0.000 0.766 28 Q CA -0.061 55.966 55.803 0.374 0.000 0.931 28 Q CB 0.342 29.268 28.738 0.314 0.000 1.227 28 Q HN 0.157 nan 8.270 nan 0.000 0.417 29 Y N 2.660 123.018 120.300 0.096 0.000 2.181 29 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 29 Y C 2.250 178.196 175.900 0.076 0.000 1.179 29 Y CA 2.414 60.584 58.100 0.116 0.000 1.179 29 Y CB -0.086 38.393 38.460 0.032 0.000 0.973 29 Y HN 0.153 nan 8.280 nan 0.000 0.519 30 R N -0.725 119.866 120.500 0.151 0.000 2.094 30 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 30 R C 2.258 178.523 176.300 -0.059 0.000 1.137 30 R CA 2.206 58.261 56.100 -0.075 0.000 0.943 30 R CB -0.676 29.411 30.300 -0.355 0.000 0.850 30 R HN 0.510 nan 8.270 nan 0.000 0.433 31 H N 0.545 119.703 119.070 0.147 0.000 2.326 31 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 31 H C 2.421 177.805 175.328 0.092 0.000 1.081 31 H CA 1.627 57.732 56.048 0.095 0.000 1.334 31 H CB -0.443 29.350 29.762 0.052 0.000 1.385 31 H HN 0.250 nan 8.280 nan 0.000 0.504 32 L N 0.367 121.718 121.223 0.213 0.000 2.013 32 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 32 L C 2.672 179.640 176.870 0.164 0.000 1.073 32 L CA 0.952 55.799 54.840 0.010 0.000 0.753 32 L CB -0.433 41.544 42.059 -0.135 0.000 0.890 32 L HN 0.156 nan 8.230 nan 0.000 0.432 33 L N -0.683 120.841 121.223 0.501 0.000 2.131 33 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 33 L C 2.157 179.214 176.870 0.312 0.000 1.087 33 L CA 1.285 56.473 54.840 0.581 0.000 0.767 33 L CB -0.471 41.941 42.059 0.588 0.000 0.917 33 L HN 0.122 nan 8.230 nan 0.000 0.441 34 L N -0.405 120.948 121.223 0.218 0.000 1.944 34 L HA -0.241 4.099 4.340 -0.000 0.000 0.218 34 L C 2.549 179.494 176.870 0.126 0.000 1.075 34 L CA 1.848 56.773 54.840 0.142 0.000 0.767 34 L CB -0.458 41.669 42.059 0.113 0.000 0.890 34 L HN 0.295 nan 8.230 nan 0.000 0.434 35 E N -0.227 120.038 120.200 0.109 0.000 2.118 35 E HA -0.309 4.041 4.350 -0.000 0.000 0.195 35 E C 1.703 178.349 176.600 0.076 0.000 0.992 35 E CA 1.662 58.105 56.400 0.072 0.000 0.804 35 E CB -0.834 28.889 29.700 0.038 0.000 0.741 35 E HN 0.670 nan 8.360 nan 0.000 0.458 36 D N 0.328 120.794 120.400 0.109 0.000 2.239 36 D HA -0.227 4.413 4.640 -0.000 0.000 0.202 36 D C 2.004 178.401 176.300 0.162 0.000 0.993 36 D CA 1.422 55.519 54.000 0.162 0.000 0.874 36 D CB 0.153 41.173 40.800 0.368 0.000 0.922 36 D HN 0.026 nan 8.370 nan 0.000 0.464 37 Q N 0.012 119.899 119.800 0.145 0.000 2.036 37 Q HA 0.002 4.342 4.340 -0.000 0.000 0.195 37 Q C 2.168 178.220 176.000 0.087 0.000 0.971 37 Q CA 1.486 57.360 55.803 0.118 0.000 0.826 37 Q CB -0.133 28.671 28.738 0.111 0.000 0.896 37 Q HN 0.399 nan 8.270 nan 0.000 0.449 38 R N 0.037 120.581 120.500 0.074 0.000 2.211 38 R HA -0.124 4.216 4.340 -0.000 0.000 0.240 38 R C 1.975 178.306 176.300 0.052 0.000 1.144 38 R CA 1.440 57.574 56.100 0.057 0.000 0.992 38 R CB -0.873 29.457 30.300 0.049 0.000 0.869 38 R HN 0.270 nan 8.270 nan 0.000 0.462 39 I N 1.879 122.483 120.570 0.057 0.000 2.045 39 I HA -0.312 3.857 4.170 -0.000 0.000 0.233 39 I C 2.622 178.775 176.117 0.059 0.000 1.048 39 I CA 1.833 63.165 61.300 0.053 0.000 1.313 39 I CB -0.395 37.641 38.000 0.059 0.000 1.043 39 I HN 0.178 nan 8.210 nan 0.000 0.393 40 R N 1.057 121.601 120.500 0.074 0.000 2.133 40 R HA -0.158 4.182 4.340 -0.000 0.000 0.247 40 R C 2.322 178.659 176.300 0.062 0.000 1.151 40 R CA 1.498 57.644 56.100 0.075 0.000 0.971 40 R CB -1.176 29.177 30.300 0.089 0.000 0.866 40 R HN 0.539 nan 8.270 nan 0.000 0.447 41 G N 2.022 110.856 108.800 0.057 0.000 2.433 41 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 41 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 41 G C 1.348 176.271 174.900 0.040 0.000 1.186 41 G CA 0.478 45.604 45.100 0.044 0.000 0.779 41 G HN 0.184 nan 8.290 nan 0.000 0.543 42 L N 0.554 121.801 121.223 0.041 0.000 2.187 42 L HA 0.078 4.418 4.340 -0.000 0.000 0.213 42 L C 2.615 179.510 176.870 0.042 0.000 1.100 42 L CA 1.219 56.081 54.840 0.037 0.000 0.765 42 L CB -0.389 41.690 42.059 0.033 0.000 0.904 42 L HN 0.227 nan 8.230 nan 0.000 0.437 43 L N -1.300 119.953 121.223 0.049 0.000 2.179 43 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 43 L C 2.511 179.423 176.870 0.069 0.000 1.096 43 L CA 0.531 55.405 54.840 0.057 0.000 0.779 43 L CB -0.569 41.527 42.059 0.062 0.000 0.922 43 L HN 0.235 nan 8.230 nan 0.000 0.443 44 E N 0.504 120.738 120.200 0.058 0.000 2.070 44 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 44 E C 1.897 178.531 176.600 0.057 0.000 1.004 44 E CA 1.397 57.824 56.400 0.046 0.000 0.805 44 E CB -0.064 29.641 29.700 0.007 0.000 0.744 44 E HN 0.282 nan 8.360 nan 0.000 0.451 45 K N 1.409 121.837 120.400 0.046 0.000 1.975 45 K HA -0.098 4.222 4.320 -0.000 0.000 0.217 45 K C 1.087 177.735 176.600 0.080 0.000 1.037 45 K CA 1.290 57.609 56.287 0.053 0.000 0.971 45 K CB -0.178 32.343 32.500 0.035 0.000 0.749 45 K HN -0.072 nan 8.250 nan 0.000 0.444 46 E N 0.121 120.357 120.200 0.060 0.000 2.705 46 E HA 0.033 4.383 4.350 -0.000 0.000 0.272 46 E C -0.136 176.498 176.600 0.057 0.000 1.528 46 E CA 0.058 56.490 56.400 0.053 0.000 1.750 46 E CB 0.015 29.738 29.700 0.037 0.000 1.439 46 E HN 0.194 nan 8.360 nan 0.000 0.449 47 L N -1.452 119.821 121.223 0.083 0.000 4.747 47 L HA 0.021 4.361 4.340 -0.000 0.000 0.474 47 L C 0.784 177.717 176.870 0.105 0.000 0.968 47 L CA 0.044 54.928 54.840 0.074 0.000 1.822 47 L CB -0.118 41.983 42.059 0.070 0.000 1.767 47 L HN 0.136 nan 8.230 nan 0.000 0.617 48 Y N 0.413 120.717 120.300 0.007 0.000 2.352 48 Y HA -0.089 4.461 4.550 -0.000 0.000 0.292 48 Y C 2.262 178.162 175.900 -0.000 0.000 1.136 48 Y CA 1.780 59.881 58.100 0.002 0.000 1.227 48 Y CB -0.245 38.213 38.460 -0.003 0.000 0.991 48 Y HN 0.211 nan 8.280 nan 0.000 0.545 49 S N 0.290 115.908 115.700 -0.138 0.000 2.372 49 S HA -0.297 4.173 4.470 -0.000 0.000 0.227 49 S C 2.197 176.652 174.600 -0.241 0.000 1.044 49 S CA 1.524 59.595 58.200 -0.216 0.000 1.050 49 S CB -0.814 62.337 63.200 -0.082 0.000 0.901 49 S HN 0.635 nan 8.310 nan 0.000 0.447 50 A N 0.182 122.917 122.820 -0.143 0.000 2.168 50 A HA 0.427 4.747 4.320 -0.000 0.000 0.215 50 A C 1.380 178.889 177.584 -0.125 0.000 1.152 50 A CA 0.847 52.821 52.037 -0.106 0.000 0.716 50 A CB -0.855 18.118 19.000 -0.045 0.000 0.794 50 A HN 1.120 nan 8.150 nan 0.000 0.465 51 G N 0.260 108.941 108.800 -0.197 0.000 2.473 51 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.289 51 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.289 51 G C -0.017 174.907 174.900 0.040 0.000 1.084 51 G CA 0.103 45.117 45.100 -0.143 0.000 1.215 51 G HN 1.504 nan 8.290 nan 0.000 0.527 52 L N -0.767 120.524 121.223 0.113 0.000 2.439 52 L HA 0.761 5.101 4.340 -0.000 0.000 0.269 52 L C 0.855 177.795 176.870 0.116 0.000 1.179 52 L CA 0.062 54.968 54.840 0.110 0.000 0.828 52 L CB 1.014 43.141 42.059 0.114 0.000 1.106 52 L HN 0.619 nan 8.230 nan 0.000 0.467 53 A N 2.791 125.671 122.820 0.100 0.000 2.523 53 A HA 0.390 4.710 4.320 -0.000 0.000 0.212 53 A C 0.384 178.009 177.584 0.069 0.000 2.213 53 A CA -0.336 51.744 52.037 0.073 0.000 1.683 53 A CB -0.230 18.797 19.000 0.044 0.000 1.169 53 A HN 0.734 nan 8.150 nan 0.000 0.397 54 R N 0.607 121.127 120.500 0.033 0.000 2.446 54 R HA 0.229 4.569 4.340 -0.000 0.000 0.325 54 R C -0.444 175.946 176.300 0.150 0.000 0.997 54 R CA 0.418 56.519 56.100 0.001 0.000 1.010 54 R CB 0.062 30.190 30.300 -0.286 0.000 0.946 54 R HN 0.344 nan 8.270 nan 0.000 0.422 55 V N 5.277 125.266 119.914 0.124 0.000 2.966 55 V HA 0.128 4.248 4.120 -0.000 0.000 0.378 55 V C -0.210 175.974 176.094 0.150 0.000 1.279 55 V CA -0.511 61.875 62.300 0.142 0.000 1.439 55 V CB -0.659 31.230 31.823 0.110 0.000 1.451 55 V HN 0.896 nan 8.190 nan 0.000 0.570 56 D N 1.579 122.091 120.400 0.186 0.000 2.505 56 D HA 0.009 4.649 4.640 -0.000 0.000 0.229 56 D C -0.247 176.151 176.300 0.164 0.000 1.215 56 D CA 1.029 55.135 54.000 0.176 0.000 0.880 56 D CB 0.388 41.317 40.800 0.215 0.000 1.228 56 D HN 0.285 nan 8.370 nan 0.000 0.497 57 I N 1.665 122.348 120.570 0.189 0.000 2.692 57 I HA 0.235 4.405 4.170 -0.000 0.000 0.293 57 I C -0.713 175.562 176.117 0.263 0.000 1.200 57 I CA -0.468 60.959 61.300 0.212 0.000 1.036 57 I CB 1.985 40.154 38.000 0.282 0.000 1.258 57 I HN 0.498 nan 8.210 nan 0.000 0.421 58 E N 5.328 125.635 120.200 0.178 0.000 2.317 58 E HA 0.779 5.129 4.350 -0.000 0.000 0.270 58 E C -1.134 175.498 176.600 0.055 0.000 0.885 58 E CA -0.863 55.639 56.400 0.169 0.000 0.760 58 E CB 3.373 33.136 29.700 0.106 0.000 1.227 58 E HN 0.443 nan 8.360 nan 0.000 0.434 59 R N 0.345 120.879 120.500 0.056 0.000 2.741 59 R HA 0.724 5.064 4.340 -0.000 0.000 0.274 59 R C -0.740 175.558 176.300 -0.003 0.000 1.029 59 R CA -0.284 55.760 56.100 -0.094 0.000 0.880 59 R CB 1.505 31.541 30.300 -0.440 0.000 1.264 59 R HN 0.556 nan 8.270 nan 0.000 0.465 60 A N -0.225 122.565 122.820 -0.051 0.000 1.781 60 A HA 0.585 4.905 4.320 -0.000 0.000 0.180 60 A C -1.036 176.530 177.584 -0.029 0.000 1.996 60 A CA 0.662 52.698 52.037 -0.001 0.000 1.576 60 A CB 0.710 19.712 19.000 0.002 0.000 1.609 60 A HN 0.887 nan 8.150 nan 0.000 0.304 61 A N -0.003 122.782 122.820 -0.059 0.000 2.330 61 A HA 0.498 4.818 4.320 -0.000 0.000 0.303 61 A C -0.157 177.388 177.584 -0.066 0.000 1.150 61 A CA 0.532 52.533 52.037 -0.059 0.000 0.921 61 A CB -0.250 18.729 19.000 -0.034 0.000 1.462 61 A HN 0.523 nan 8.150 nan 0.000 0.388 62 D N -0.200 120.146 120.400 -0.090 0.000 2.946 62 D HA -0.175 4.465 4.640 -0.000 0.000 0.202 62 D C 0.024 176.279 176.300 -0.074 0.000 1.068 62 D CA 1.949 55.901 54.000 -0.079 0.000 1.011 62 D CB -0.712 40.054 40.800 -0.056 0.000 1.105 62 D HN 0.908 nan 8.370 nan 0.000 0.425 63 N N 0.611 119.265 118.700 -0.077 0.000 2.430 63 N HA 0.444 5.184 4.740 -0.000 0.000 0.292 63 N C -0.541 174.920 175.510 -0.083 0.000 1.051 63 N CA -0.377 52.635 53.050 -0.063 0.000 0.917 63 N CB 2.048 40.510 38.487 -0.042 0.000 1.164 63 N HN -0.073 nan 8.380 nan 0.000 0.484 64 V N 0.045 119.920 119.914 -0.065 0.000 2.509 64 V HA 0.615 4.735 4.120 -0.000 0.000 0.289 64 V C -0.490 175.590 176.094 -0.023 0.000 1.026 64 V CA -1.050 61.211 62.300 -0.064 0.000 0.872 64 V CB 1.157 32.929 31.823 -0.085 0.000 1.017 64 V HN 0.939 nan 8.190 nan 0.000 0.436 65 A N 4.436 127.256 122.820 0.000 0.000 2.690 65 A HA 0.635 4.955 4.320 -0.000 0.000 0.342 65 A C -0.033 177.573 177.584 0.036 0.000 1.410 65 A CA -0.390 51.655 52.037 0.015 0.000 0.958 65 A CB 0.426 19.437 19.000 0.018 0.000 1.153 65 A HN 0.775 nan 8.150 nan 0.000 0.497 66 V N 3.246 123.179 119.914 0.032 0.000 2.266 66 V HA 0.017 4.137 4.120 -0.000 0.000 0.240 66 V C 0.682 176.800 176.094 0.040 0.000 1.225 66 V CA 0.262 62.592 62.300 0.051 0.000 1.237 66 V CB -0.940 30.910 31.823 0.045 0.000 1.343 66 V HN 0.742 nan 8.190 nan 0.000 0.496 67 T N 3.888 118.471 114.554 0.049 0.000 2.825 67 T HA 0.133 4.483 4.350 -0.000 0.000 0.270 67 T C 0.288 174.995 174.700 0.011 0.000 0.919 67 T CA 0.037 62.135 62.100 -0.003 0.000 1.159 67 T CB 0.216 69.090 68.868 0.011 0.000 0.889 67 T HN 0.309 nan 8.240 nan 0.000 0.565 68 V N 6.620 126.517 119.914 -0.028 0.000 2.339 68 V HA 0.124 4.244 4.120 -0.000 0.000 0.261 68 V C 0.790 176.863 176.094 -0.034 0.000 1.058 68 V CA -0.746 61.571 62.300 0.028 0.000 0.897 68 V CB -0.424 31.417 31.823 0.030 0.000 1.052 68 V HN 0.823 nan 8.190 nan 0.000 0.480 69 H N 3.358 122.446 119.070 0.029 0.000 2.562 69 H HA 0.670 5.226 4.556 -0.000 0.000 0.352 69 H C -0.471 174.869 175.328 0.020 0.000 1.125 69 H CA -0.342 55.719 56.048 0.021 0.000 1.379 69 H CB 2.034 31.808 29.762 0.021 0.000 1.464 69 H HN 0.407 nan 8.280 nan 0.000 0.563 70 V N 0.197 120.181 119.914 0.116 0.000 3.242 70 V HA 0.191 4.311 4.120 -0.000 0.000 0.298 70 V C 0.725 176.840 176.094 0.035 0.000 1.352 70 V CA -0.320 62.017 62.300 0.061 0.000 1.052 70 V CB 1.594 33.435 31.823 0.029 0.000 1.101 70 V HN 0.907 nan 8.190 nan 0.000 0.446 71 A N 1.425 124.252 122.820 0.011 0.000 1.828 71 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 71 A C 1.021 178.598 177.584 -0.011 0.000 1.203 71 A CA 1.822 53.855 52.037 -0.006 0.000 0.614 71 A CB -0.081 18.901 19.000 -0.029 0.000 0.844 71 A HN 0.705 nan 8.150 nan 0.000 0.445 72 K N -0.105 120.282 120.400 -0.022 0.000 2.579 72 K HA 0.332 4.652 4.320 -0.000 0.000 0.250 72 K C -2.525 174.063 176.600 -0.020 0.000 0.952 72 K CA -1.901 54.373 56.287 -0.021 0.000 0.857 72 K CB 1.929 34.412 32.500 -0.028 0.000 1.123 72 K HN 0.052 nan 8.250 nan 0.000 0.433 73 P HA -0.024 nan 4.420 nan 0.000 0.239 73 P C 0.953 178.243 177.300 -0.016 0.000 1.184 73 P CA 0.454 63.545 63.100 -0.015 0.000 0.760 73 P CB 0.166 31.855 31.700 -0.018 0.000 0.884 74 G N 0.224 109.013 108.800 -0.018 0.000 2.615 74 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.213 74 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.213 74 G C 1.087 175.976 174.900 -0.017 0.000 1.135 74 G CA 0.493 45.582 45.100 -0.017 0.000 0.772 74 G HN 0.312 nan 8.290 nan 0.000 0.542 75 V N -0.593 119.311 119.914 -0.018 0.000 3.426 75 V HA 0.022 4.142 4.120 -0.000 0.000 0.271 75 V C 2.260 178.349 176.094 -0.010 0.000 1.530 75 V CA 0.592 62.883 62.300 -0.016 0.000 1.021 75 V CB 0.602 32.411 31.823 -0.023 0.000 0.824 75 V HN 0.238 nan 8.190 nan 0.000 0.432 76 V N -1.748 118.160 119.914 -0.009 0.000 3.141 76 V HA 0.136 4.256 4.120 -0.000 0.000 0.265 76 V C 1.547 177.638 176.094 -0.005 0.000 1.126 76 V CA 1.886 64.184 62.300 -0.004 0.000 1.141 76 V CB -0.256 31.564 31.823 -0.004 0.000 0.743 76 V HN 0.487 nan 8.190 nan 0.000 0.492 77 I N -0.515 120.051 120.570 -0.008 0.000 4.338 77 I HA 0.512 4.682 4.170 -0.000 0.000 0.315 77 I C 2.043 178.156 176.117 -0.007 0.000 1.262 77 I CA 0.750 62.045 61.300 -0.008 0.000 1.298 77 I CB 0.490 38.484 38.000 -0.010 0.000 1.257 77 I HN 0.408 nan 8.210 nan 0.000 0.444 78 G N 2.742 111.538 108.800 -0.008 0.000 5.426 78 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.297 78 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.297 78 G C 0.339 175.235 174.900 -0.007 0.000 1.422 78 G CA 0.340 45.436 45.100 -0.007 0.000 0.938 78 G HN 0.391 nan 8.290 nan 0.000 0.754 79 R N 0.130 120.627 120.500 -0.006 0.000 2.603 79 R HA 0.518 4.858 4.340 -0.000 0.000 0.280 79 R C 0.880 177.177 176.300 -0.006 0.000 1.185 79 R CA 0.419 56.515 56.100 -0.006 0.000 1.039 79 R CB 0.792 31.089 30.300 -0.005 0.000 1.247 79 R HN 2.307 nan 8.270 nan 0.000 0.413 80 G N 1.808 110.604 108.800 -0.006 0.000 3.246 80 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.227 80 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.227 80 G C 0.654 175.550 174.900 -0.007 0.000 1.291 80 G CA 0.763 45.860 45.100 -0.006 0.000 0.900 80 G HN 1.774 nan 8.290 nan 0.000 0.538 81 G N -0.999 107.798 108.800 -0.006 0.000 4.495 81 G HA2 0.307 4.267 3.960 -0.000 0.000 0.223 81 G HA3 0.307 4.267 3.960 -0.000 0.000 0.223 81 G C 0.255 175.152 174.900 -0.005 0.000 0.843 81 G CA 0.962 46.059 45.100 -0.006 0.000 1.235 81 G HN 0.546 nan 8.290 nan 0.000 0.745 82 E N -0.421 119.776 120.200 -0.004 0.000 2.442 82 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 82 E C 2.219 178.817 176.600 -0.002 0.000 1.030 82 E CA 0.460 56.858 56.400 -0.003 0.000 0.869 82 E CB 0.489 30.188 29.700 -0.003 0.000 0.857 82 E HN 0.398 nan 8.360 nan 0.000 0.505 83 R N 0.525 121.024 120.500 -0.003 0.000 2.142 83 R HA 0.059 4.399 4.340 -0.000 0.000 0.204 83 R C 1.988 178.288 176.300 -0.000 0.000 1.059 83 R CA 0.264 56.364 56.100 -0.001 0.000 1.055 83 R CB -0.157 30.142 30.300 -0.001 0.000 0.976 83 R HN 0.040 nan 8.270 nan 0.000 0.483 84 I N 1.052 121.621 120.570 -0.002 0.000 2.614 84 I HA -0.005 4.165 4.170 -0.000 0.000 0.258 84 I C 1.467 177.583 176.117 -0.002 0.000 1.189 84 I CA 1.165 62.463 61.300 -0.002 0.000 1.462 84 I CB -0.064 37.932 38.000 -0.006 0.000 1.092 84 I HN 0.068 nan 8.210 nan 0.000 0.442 85 R N -0.338 120.160 120.500 -0.003 0.000 2.153 85 R HA 0.005 4.345 4.340 -0.000 0.000 0.218 85 R C 2.152 178.451 176.300 -0.002 0.000 1.072 85 R CA 1.426 57.525 56.100 -0.003 0.000 0.990 85 R CB -0.477 29.821 30.300 -0.003 0.000 0.889 85 R HN 0.476 nan 8.270 nan 0.000 0.452 86 V N -2.843 117.071 119.914 -0.000 0.000 3.174 86 V HA 0.112 4.232 4.120 -0.000 0.000 0.254 86 V C 1.726 177.821 176.094 0.003 0.000 1.120 86 V CA 0.688 62.989 62.300 0.001 0.000 1.114 86 V CB -0.357 31.467 31.823 0.002 0.000 0.756 86 V HN 0.101 nan 8.190 nan 0.000 0.467 87 L N 0.134 121.359 121.223 0.004 0.000 2.056 87 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 87 L C 3.072 179.945 176.870 0.006 0.000 1.078 87 L CA 1.775 56.619 54.840 0.007 0.000 0.749 87 L CB -0.461 41.603 42.059 0.008 0.000 0.901 87 L HN 0.235 nan 8.230 nan 0.000 0.433 88 R N -0.148 120.354 120.500 0.002 0.000 2.096 88 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 88 R C 2.138 178.438 176.300 -0.001 0.000 1.127 88 R CA 1.390 57.490 56.100 -0.000 0.000 0.968 88 R CB -0.263 30.035 30.300 -0.003 0.000 0.861 88 R HN 0.282 nan 8.270 nan 0.000 0.440 89 E N 1.559 121.759 120.200 -0.000 0.000 2.023 89 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 89 E C 1.678 178.278 176.600 0.001 0.000 1.003 89 E CA 1.764 58.164 56.400 -0.000 0.000 0.809 89 E CB -0.041 29.659 29.700 0.000 0.000 0.755 89 E HN 0.191 nan 8.360 nan 0.000 0.449 90 E N 0.784 120.986 120.200 0.004 0.000 2.118 90 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 90 E C 2.339 178.943 176.600 0.007 0.000 0.992 90 E CA 0.884 57.288 56.400 0.007 0.000 0.804 90 E CB -0.663 29.044 29.700 0.010 0.000 0.741 90 E HN 0.407 nan 8.360 nan 0.000 0.458 91 L N 0.679 121.906 121.223 0.006 0.000 1.925 91 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 91 L C 2.318 179.188 176.870 -0.000 0.000 1.082 91 L CA 1.726 56.569 54.840 0.005 0.000 0.764 91 L CB -0.466 41.596 42.059 0.005 0.000 0.887 91 L HN 0.132 nan 8.230 nan 0.000 0.432 92 A N -0.701 122.116 122.820 -0.005 0.000 2.178 92 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 92 A C 2.237 179.816 177.584 -0.008 0.000 1.157 92 A CA 1.751 53.782 52.037 -0.010 0.000 0.689 92 A CB -0.611 18.381 19.000 -0.014 0.000 0.787 92 A HN 0.541 nan 8.150 nan 0.000 0.465 93 K N -0.130 120.268 120.400 -0.004 0.000 2.020 93 K HA -0.110 4.210 4.320 -0.000 0.000 0.212 93 K C 1.542 178.141 176.600 -0.002 0.000 1.050 93 K CA 1.726 58.012 56.287 -0.002 0.000 0.929 93 K CB -0.271 32.229 32.500 0.001 0.000 0.714 93 K HN 0.498 nan 8.250 nan 0.000 0.443 94 L N 0.640 121.863 121.223 0.001 0.000 2.492 94 L HA 0.002 4.341 4.340 -0.000 0.000 0.223 94 L C 1.078 177.947 176.870 -0.001 0.000 1.132 94 L CA 0.222 55.063 54.840 0.002 0.000 0.850 94 L CB -0.061 42.003 42.059 0.008 0.000 0.966 94 L HN 0.344 nan 8.230 nan 0.000 0.454 95 T N -2.178 112.372 114.554 -0.006 0.000 2.960 95 T HA 0.485 4.835 4.350 -0.000 0.000 0.279 95 T C 0.980 175.669 174.700 -0.019 0.000 1.171 95 T CA 0.158 62.250 62.100 -0.014 0.000 0.952 95 T CB 1.024 69.880 68.868 -0.020 0.000 2.127 95 T HN 0.094 nan 8.240 nan 0.000 0.573 96 G N -0.658 108.125 108.800 -0.028 0.000 2.524 96 G HA2 0.156 4.116 3.960 -0.000 0.000 0.165 96 G HA3 0.156 4.116 3.960 -0.000 0.000 0.165 96 G C 0.100 174.979 174.900 -0.035 0.000 1.427 96 G CA -0.423 44.659 45.100 -0.029 0.000 0.794 96 G HN 0.368 nan 8.290 nan 0.000 1.024 97 K N 1.694 122.067 120.400 -0.045 0.000 2.230 97 K HA 0.190 4.510 4.320 -0.000 0.000 0.253 97 K C -0.514 176.061 176.600 -0.041 0.000 1.008 97 K CA -0.373 55.882 56.287 -0.053 0.000 0.910 97 K CB 0.390 32.845 32.500 -0.076 0.000 0.994 97 K HN 0.039 nan 8.250 nan 0.000 0.495 98 N N 1.580 120.256 118.700 -0.041 0.000 2.402 98 N HA 0.055 4.794 4.740 -0.000 0.000 0.252 98 N C 0.393 175.885 175.510 -0.030 0.000 1.118 98 N CA -0.256 52.776 53.050 -0.031 0.000 0.945 98 N CB 0.274 38.744 38.487 -0.028 0.000 1.147 98 N HN 0.403 nan 8.380 nan 0.000 0.495 99 V N 0.230 120.130 119.914 -0.023 0.000 3.625 99 V HA 0.484 4.604 4.120 -0.000 0.000 0.302 99 V C 0.819 176.904 176.094 -0.015 0.000 1.112 99 V CA -0.535 61.754 62.300 -0.018 0.000 1.173 99 V CB 0.335 32.152 31.823 -0.011 0.000 1.096 99 V HN 0.729 nan 8.190 nan 0.000 0.486 100 A N 2.377 125.191 122.820 -0.010 0.000 2.948 100 A HA 0.413 4.733 4.320 -0.000 0.000 0.220 100 A C -0.467 177.113 177.584 -0.006 0.000 1.392 100 A CA -0.629 51.403 52.037 -0.009 0.000 1.430 100 A CB -0.833 18.161 19.000 -0.010 0.000 1.161 100 A HN 0.917 nan 8.150 nan 0.000 0.840 101 L N 1.678 122.898 121.223 -0.005 0.000 2.617 101 L HA 0.109 4.449 4.340 -0.000 0.000 0.282 101 L C 0.231 177.092 176.870 -0.015 0.000 1.174 101 L CA -0.049 54.788 54.840 -0.005 0.000 1.016 101 L CB -0.261 41.797 42.059 -0.001 0.000 1.337 101 L HN 0.438 nan 8.230 nan 0.000 0.460 102 N N 3.017 121.704 118.700 -0.022 0.000 2.968 102 N HA 0.101 4.841 4.740 -0.000 0.000 0.271 102 N C -0.232 175.235 175.510 -0.072 0.000 1.174 102 N CA -0.169 52.857 53.050 -0.039 0.000 1.096 102 N CB 0.987 39.453 38.487 -0.035 0.000 1.403 102 N HN 0.246 nan 8.380 nan 0.000 0.522 103 V N 1.818 121.694 119.914 -0.064 0.000 2.694 103 V HA -0.059 4.061 4.120 -0.000 0.000 0.306 103 V C 0.673 176.693 176.094 -0.123 0.000 1.054 103 V CA 0.557 62.806 62.300 -0.085 0.000 1.161 103 V CB 0.865 32.659 31.823 -0.047 0.000 0.916 103 V HN 0.477 nan 8.190 nan 0.000 0.490 104 Q N 3.538 123.219 119.800 -0.199 0.000 2.304 104 Q HA 0.319 4.659 4.340 -0.000 0.000 0.270 104 Q C -0.133 175.807 176.000 -0.100 0.000 1.035 104 Q CA -0.484 55.203 55.803 -0.192 0.000 0.781 104 Q CB 2.089 30.620 28.738 -0.344 0.000 1.261 104 Q HN 0.938 nan 8.270 nan 0.000 0.444 105 E N 1.272 121.448 120.200 -0.039 0.000 2.563 105 E HA 0.157 4.507 4.350 -0.000 0.000 0.260 105 E C -0.951 175.671 176.600 0.036 0.000 1.391 105 E CA -0.023 56.375 56.400 -0.002 0.000 1.079 105 E CB 0.731 30.429 29.700 -0.004 0.000 0.984 105 E HN 0.321 nan 8.360 nan 0.000 0.563 106 V N 2.322 122.256 119.914 0.034 0.000 2.488 106 V HA 0.007 4.127 4.120 -0.000 0.000 0.293 106 V C 0.042 176.148 176.094 0.020 0.000 1.027 106 V CA -0.631 61.695 62.300 0.044 0.000 0.862 106 V CB 1.426 33.278 31.823 0.048 0.000 1.008 106 V HN 0.652 nan 8.190 nan 0.000 0.428 107 Q N 2.231 122.042 119.800 0.018 0.000 2.248 107 Q HA -0.061 4.279 4.340 -0.000 0.000 0.208 107 Q C 0.839 176.840 176.000 0.000 0.000 0.984 107 Q CA 1.423 57.230 55.803 0.007 0.000 0.875 107 Q CB -0.035 28.706 28.738 0.005 0.000 0.910 107 Q HN 0.625 nan 8.270 nan 0.000 0.433 108 N N -1.277 117.423 118.700 0.000 0.000 2.697 108 N HA 0.092 4.832 4.740 -0.000 0.000 0.271 108 N C -2.537 172.969 175.510 -0.007 0.000 1.149 108 N CA -1.062 51.984 53.050 -0.006 0.000 0.939 108 N CB 1.608 40.089 38.487 -0.010 0.000 1.534 108 N HN -0.184 nan 8.380 nan 0.000 0.556 109 P HA 0.021 nan 4.420 nan 0.000 0.229 109 P C 0.390 177.681 177.300 -0.015 0.000 1.160 109 P CA 0.677 63.770 63.100 -0.011 0.000 0.777 109 P CB 0.532 32.222 31.700 -0.016 0.000 0.814 110 N N -0.112 118.578 118.700 -0.016 0.000 2.571 110 N HA 0.007 4.747 4.740 -0.000 0.000 0.189 110 N C 1.022 176.522 175.510 -0.017 0.000 1.154 110 N CA 0.714 53.753 53.050 -0.018 0.000 0.907 110 N CB -0.174 38.303 38.487 -0.017 0.000 0.977 110 N HN 0.301 nan 8.380 nan 0.000 0.449 111 L N -1.206 120.007 121.223 -0.017 0.000 3.298 111 L HA 0.222 4.562 4.340 -0.000 0.000 0.296 111 L C 0.216 177.073 176.870 -0.022 0.000 1.237 111 L CA -0.079 54.750 54.840 -0.019 0.000 1.038 111 L CB 0.775 42.821 42.059 -0.022 0.000 1.423 111 L HN -0.169 nan 8.230 nan 0.000 0.605 112 S N 0.184 115.872 115.700 -0.021 0.000 2.461 112 S HA 0.620 5.090 4.470 -0.000 0.000 0.322 112 S C 1.264 175.846 174.600 -0.029 0.000 1.063 112 S CA 0.083 58.270 58.200 -0.023 0.000 1.120 112 S CB 1.343 64.536 63.200 -0.013 0.000 0.968 112 S HN 0.268 nan 8.310 nan 0.000 0.467 113 A N 7.495 130.291 122.820 -0.040 0.000 1.849 113 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 113 A C -0.669 176.871 177.584 -0.075 0.000 1.202 113 A CA 1.579 53.575 52.037 -0.068 0.000 0.629 113 A CB -1.963 16.979 19.000 -0.096 0.000 0.834 113 A HN 0.685 nan 8.150 nan 0.000 0.447 114 P HA -0.102 nan 4.420 nan 0.000 0.224 114 P C 1.344 178.632 177.300 -0.020 0.000 1.142 114 P CA 0.709 63.785 63.100 -0.039 0.000 0.778 114 P CB -0.038 31.665 31.700 0.005 0.000 0.764 115 L N -1.251 119.965 121.223 -0.012 0.000 2.084 115 L HA -0.086 4.254 4.340 -0.000 0.000 0.202 115 L C 2.143 179.007 176.870 -0.011 0.000 1.074 115 L CA 1.105 55.948 54.840 0.006 0.000 0.757 115 L CB -0.562 41.499 42.059 0.002 0.000 0.918 115 L HN -0.146 nan 8.230 nan 0.000 0.444 116 V N 0.097 119.993 119.914 -0.030 0.000 2.287 116 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 116 V C 2.699 178.766 176.094 -0.044 0.000 1.053 116 V CA 1.722 64.001 62.300 -0.035 0.000 1.027 116 V CB -1.475 30.323 31.823 -0.040 0.000 0.646 116 V HN 0.499 nan 8.190 nan 0.000 0.447 117 A N -0.009 122.769 122.820 -0.071 0.000 1.837 117 A HA -0.362 3.958 4.320 -0.000 0.000 0.216 117 A C 2.215 179.757 177.584 -0.071 0.000 1.210 117 A CA 2.501 54.483 52.037 -0.092 0.000 0.632 117 A CB -0.929 17.981 19.000 -0.150 0.000 0.843 117 A HN 0.595 nan 8.150 nan 0.000 0.448 118 Q N -1.136 118.628 119.800 -0.060 0.000 2.156 118 Q HA -0.299 4.041 4.340 -0.000 0.000 0.211 118 Q C 2.317 178.344 176.000 0.045 0.000 0.995 118 Q CA 2.195 57.999 55.803 0.001 0.000 0.877 118 Q CB -0.307 28.497 28.738 0.111 0.000 0.920 118 Q HN 0.700 nan 8.270 nan 0.000 0.416 119 R N 0.014 120.526 120.500 0.020 0.000 2.091 119 R HA -0.151 4.188 4.340 -0.000 0.000 0.238 119 R C 1.833 178.132 176.300 -0.001 0.000 1.136 119 R CA 1.578 57.682 56.100 0.007 0.000 0.959 119 R CB 0.052 30.343 30.300 -0.015 0.000 0.856 119 R HN 0.140 nan 8.270 nan 0.000 0.437 120 V N 0.287 120.195 119.914 -0.010 0.000 2.685 120 V HA 0.072 4.192 4.120 -0.000 0.000 0.244 120 V C 2.301 178.403 176.094 0.013 0.000 1.054 120 V CA 1.179 63.477 62.300 -0.005 0.000 1.076 120 V CB 0.063 31.880 31.823 -0.010 0.000 0.725 120 V HN 0.495 nan 8.190 nan 0.000 0.467 121 A N -0.081 122.735 122.820 -0.008 0.000 1.978 121 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 121 A C 2.202 179.793 177.584 0.012 0.000 1.170 121 A CA 2.232 54.259 52.037 -0.017 0.000 0.636 121 A CB -0.401 18.547 19.000 -0.085 0.000 0.810 121 A HN 0.625 nan 8.150 nan 0.000 0.448 122 E N -0.528 119.692 120.200 0.035 0.000 2.158 122 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 122 E C 2.070 178.727 176.600 0.095 0.000 0.982 122 E CA 0.690 57.130 56.400 0.068 0.000 0.823 122 E CB -0.128 29.632 29.700 0.101 0.000 0.766 122 E HN 0.754 nan 8.360 nan 0.000 0.468 123 Q N 0.098 119.949 119.800 0.086 0.000 2.248 123 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 123 Q C 2.128 178.280 176.000 0.253 0.000 0.984 123 Q CA 1.319 57.205 55.803 0.137 0.000 0.875 123 Q CB -0.052 28.704 28.738 0.030 0.000 0.910 123 Q HN 0.464 nan 8.270 nan 0.000 0.433 124 I N 0.256 120.924 120.570 0.162 0.000 2.400 124 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 124 I C 1.639 177.838 176.117 0.137 0.000 1.109 124 I CA 0.746 62.143 61.300 0.161 0.000 1.425 124 I CB -0.288 37.782 38.000 0.116 0.000 1.094 124 I HN 0.130 nan 8.210 nan 0.000 0.425 125 E N 1.052 121.311 120.200 0.098 0.000 2.396 125 E HA -0.177 4.173 4.350 -0.000 0.000 0.200 125 E C 1.687 178.341 176.600 0.090 0.000 1.023 125 E CA 0.637 57.081 56.400 0.074 0.000 0.857 125 E CB 0.005 29.734 29.700 0.048 0.000 0.775 125 E HN 0.368 nan 8.360 nan 0.000 0.525 126 R N 0.235 120.812 120.500 0.128 0.000 2.334 126 R HA 0.190 4.530 4.340 -0.000 0.000 0.212 126 R C -0.212 176.055 176.300 -0.055 0.000 0.897 126 R CA -0.074 56.091 56.100 0.108 0.000 1.056 126 R CB 0.277 30.730 30.300 0.254 0.000 1.046 126 R HN -0.045 nan 8.270 nan 0.000 0.513 127 R N -0.478 120.000 120.500 -0.037 0.000 2.382 127 R HA -0.097 4.243 4.340 -0.000 0.000 0.344 127 R C -1.461 174.548 176.300 -0.484 0.000 1.012 127 R CA 0.311 56.296 56.100 -0.193 0.000 0.652 127 R CB -2.251 27.905 30.300 -0.241 0.000 2.004 127 R HN 0.085 nan 8.270 nan 0.000 0.454 128 F N -0.035 119.938 119.950 0.040 0.000 2.613 128 F HA 0.682 5.209 4.527 -0.000 0.000 0.310 128 F C 0.522 176.340 175.800 0.031 0.000 1.085 128 F CA -0.898 57.120 58.000 0.029 0.000 0.945 128 F CB 1.720 40.736 39.000 0.025 0.000 1.298 128 F HN 0.317 nan 8.300 nan 0.000 0.455 129 A N 1.459 124.434 122.820 0.257 0.000 2.505 129 A HA 0.341 4.661 4.320 -0.000 0.000 0.271 129 A C 0.608 178.269 177.584 0.128 0.000 1.112 129 A CA -0.145 51.980 52.037 0.146 0.000 0.781 129 A CB -0.226 18.846 19.000 0.120 0.000 1.059 129 A HN 0.688 nan 8.150 nan 0.000 0.508 130 V N 4.019 123.997 119.914 0.106 0.000 3.306 130 V HA -0.084 4.036 4.120 -0.000 0.000 0.264 130 V C 2.456 178.594 176.094 0.073 0.000 1.149 130 V CA 1.595 63.951 62.300 0.093 0.000 1.143 130 V CB -0.911 30.970 31.823 0.096 0.000 0.767 130 V HN 0.998 nan 8.190 nan 0.000 0.476 131 R N 0.961 121.503 120.500 0.069 0.000 2.062 131 R HA -0.083 4.257 4.340 -0.000 0.000 0.226 131 R C 2.430 178.760 176.300 0.049 0.000 1.125 131 R CA 1.520 57.657 56.100 0.061 0.000 0.966 131 R CB -0.105 30.230 30.300 0.059 0.000 0.861 131 R HN 0.340 nan 8.270 nan 0.000 0.433 132 R N 0.296 120.825 120.500 0.048 0.000 2.115 132 R HA 0.020 4.360 4.340 -0.000 0.000 0.230 132 R C 2.053 178.365 176.300 0.020 0.000 1.111 132 R CA 1.456 57.576 56.100 0.034 0.000 0.976 132 R CB -0.344 29.979 30.300 0.038 0.000 0.870 132 R HN 0.317 nan 8.270 nan 0.000 0.445 133 A N 0.083 122.923 122.820 0.032 0.000 2.070 133 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 133 A C 1.932 179.519 177.584 0.004 0.000 1.159 133 A CA 1.243 53.288 52.037 0.013 0.000 0.656 133 A CB -0.440 18.589 19.000 0.048 0.000 0.800 133 A HN 0.372 nan 8.150 nan 0.000 0.453 134 I N -1.818 118.760 120.570 0.014 0.000 2.867 134 I HA -0.061 4.109 4.170 -0.000 0.000 0.265 134 I C 2.358 178.471 176.117 -0.008 0.000 1.162 134 I CA 0.409 61.710 61.300 0.002 0.000 1.471 134 I CB -0.210 37.796 38.000 0.010 0.000 1.123 134 I HN 0.084 nan 8.210 nan 0.000 0.440 135 K N 1.364 121.765 120.400 0.002 0.000 2.032 135 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 135 K C 2.034 178.628 176.600 -0.010 0.000 1.048 135 K CA 1.833 58.119 56.287 -0.001 0.000 0.927 135 K CB -0.166 32.339 32.500 0.009 0.000 0.712 135 K HN 0.427 nan 8.250 nan 0.000 0.441 136 Q N -0.511 119.280 119.800 -0.016 0.000 1.990 136 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 136 Q C 2.157 178.140 176.000 -0.027 0.000 0.980 136 Q CA 1.468 57.256 55.803 -0.025 0.000 0.832 136 Q CB -0.269 28.445 28.738 -0.041 0.000 0.897 136 Q HN 0.350 nan 8.270 nan 0.000 0.427 137 A N 0.397 123.200 122.820 -0.029 0.000 1.940 137 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 137 A C 2.281 179.851 177.584 -0.025 0.000 1.190 137 A CA 1.865 53.885 52.037 -0.028 0.000 0.647 137 A CB -0.813 18.172 19.000 -0.026 0.000 0.821 137 A HN 0.262 nan 8.150 nan 0.000 0.457 138 V N -0.854 119.045 119.914 -0.025 0.000 2.725 138 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 138 V C 2.417 178.500 176.094 -0.017 0.000 1.058 138 V CA 1.885 64.171 62.300 -0.024 0.000 1.080 138 V CB -0.112 31.688 31.823 -0.039 0.000 0.713 138 V HN 0.682 nan 8.190 nan 0.000 0.465 139 Q N 0.018 119.808 119.800 -0.016 0.000 2.515 139 Q HA -0.062 4.278 4.340 -0.000 0.000 0.212 139 Q C 2.009 178.002 176.000 -0.013 0.000 0.970 139 Q CA 1.283 57.079 55.803 -0.012 0.000 0.941 139 Q CB -0.211 28.521 28.738 -0.010 0.000 0.998 139 Q HN 0.514 nan 8.270 nan 0.000 0.518 140 R N -1.776 118.714 120.500 -0.016 0.000 2.103 140 R HA 0.085 4.425 4.340 -0.000 0.000 0.212 140 R C 1.831 178.124 176.300 -0.012 0.000 1.107 140 R CA 0.895 56.985 56.100 -0.017 0.000 1.025 140 R CB 0.155 30.441 30.300 -0.023 0.000 0.929 140 R HN 0.171 nan 8.270 nan 0.000 0.456 141 V N 1.301 121.209 119.914 -0.011 0.000 2.392 141 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 141 V C 2.342 178.438 176.094 0.003 0.000 1.059 141 V CA 1.455 63.752 62.300 -0.004 0.000 1.051 141 V CB -0.310 31.513 31.823 -0.000 0.000 0.658 141 V HN 0.327 nan 8.190 nan 0.000 0.455 142 M N -0.637 118.966 119.600 0.004 0.000 2.160 142 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 142 M C 2.191 178.495 176.300 0.007 0.000 1.073 142 M CA 1.385 56.691 55.300 0.011 0.000 1.142 142 M CB -1.158 31.449 32.600 0.011 0.000 1.358 142 M HN 0.403 nan 8.290 nan 0.000 0.422 143 E N -0.344 119.857 120.200 0.001 0.000 2.153 143 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 143 E C 2.043 178.641 176.600 -0.003 0.000 0.988 143 E CA 1.269 57.668 56.400 -0.001 0.000 0.811 143 E CB 0.223 29.920 29.700 -0.004 0.000 0.746 143 E HN 0.348 nan 8.360 nan 0.000 0.466 144 S N -1.507 114.190 115.700 -0.005 0.000 2.436 144 S HA -0.090 4.380 4.470 -0.000 0.000 0.215 144 S C 1.514 176.109 174.600 -0.007 0.000 1.047 144 S CA 1.938 60.133 58.200 -0.008 0.000 1.086 144 S CB -0.176 63.018 63.200 -0.010 0.000 1.072 144 S HN 0.426 nan 8.310 nan 0.000 0.411 145 G N -0.801 107.994 108.800 -0.008 0.000 2.686 145 G HA2 0.515 4.475 3.960 -0.000 0.000 0.158 145 G HA3 0.515 4.475 3.960 -0.000 0.000 0.158 145 G C 0.131 175.023 174.900 -0.014 0.000 1.438 145 G CA 0.506 45.599 45.100 -0.011 0.000 0.781 145 G HN 0.810 nan 8.290 nan 0.000 1.041 146 A N 0.664 123.478 122.820 -0.010 0.000 2.448 146 A HA 0.535 4.855 4.320 -0.000 0.000 0.239 146 A C 0.875 178.475 177.584 0.026 0.000 1.080 146 A CA 0.393 52.422 52.037 -0.012 0.000 0.779 146 A CB 0.287 19.290 19.000 0.005 0.000 1.026 146 A HN 0.236 nan 8.150 nan 0.000 0.499 147 K N 0.248 120.674 120.400 0.043 0.000 2.397 147 K HA 0.345 4.665 4.320 -0.000 0.000 0.202 147 K C 0.385 177.213 176.600 0.381 0.000 1.022 147 K CA 0.643 57.037 56.287 0.179 0.000 1.141 147 K CB 0.526 33.125 32.500 0.166 0.000 0.857 147 K HN 0.860 nan 8.250 nan 0.000 0.514 148 G N 0.309 109.285 108.800 0.293 0.000 2.596 148 G HA2 0.590 4.550 3.960 -0.000 0.000 0.296 148 G HA3 0.590 4.550 3.960 -0.000 0.000 0.296 148 G C -1.922 173.074 174.900 0.160 0.000 1.513 148 G CA -0.502 44.750 45.100 0.253 0.000 0.851 148 G HN 0.089 nan 8.290 nan 0.000 0.548 149 A N 0.887 123.752 122.820 0.075 0.000 2.606 149 A HA 0.971 5.291 4.320 -0.000 0.000 0.293 149 A C -0.862 176.705 177.584 -0.028 0.000 1.082 149 A CA -0.773 51.289 52.037 0.042 0.000 0.685 149 A CB 2.315 21.326 19.000 0.017 0.000 1.284 149 A HN 1.191 nan 8.150 nan 0.000 0.408 150 K N 1.262 121.651 120.400 -0.018 0.000 2.589 150 K HA 0.473 4.793 4.320 -0.000 0.000 0.298 150 K C -1.740 174.841 176.600 -0.032 0.000 1.136 150 K CA -0.302 55.909 56.287 -0.127 0.000 1.020 150 K CB 1.240 33.591 32.500 -0.248 0.000 1.345 150 K HN 0.655 nan 8.250 nan 0.000 0.478 151 V N 4.097 123.956 119.914 -0.092 0.000 2.975 151 V HA 0.682 4.802 4.120 -0.000 0.000 0.318 151 V C 0.086 176.149 176.094 -0.052 0.000 1.077 151 V CA -0.872 61.407 62.300 -0.034 0.000 1.000 151 V CB 1.811 33.615 31.823 -0.030 0.000 1.066 151 V HN 0.709 nan 8.190 nan 0.000 0.452 152 I N 1.555 122.138 120.570 0.021 0.000 2.731 152 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 152 I C -0.972 175.202 176.117 0.095 0.000 1.421 152 I CA -0.445 60.892 61.300 0.061 0.000 1.071 152 I CB 2.166 40.219 38.000 0.087 0.000 1.375 152 I HN 0.584 nan 8.210 nan 0.000 0.425 153 V N 2.887 122.860 119.914 0.098 0.000 2.994 153 V HA 0.999 5.119 4.120 -0.000 0.000 0.318 153 V C -0.156 176.004 176.094 0.111 0.000 1.085 153 V CA -0.451 61.909 62.300 0.101 0.000 0.998 153 V CB 1.754 33.629 31.823 0.087 0.000 1.063 153 V HN 0.821 nan 8.190 nan 0.000 0.447 154 S N -0.471 115.292 115.700 0.106 0.000 2.567 154 S HA 0.936 5.406 4.470 -0.000 0.000 0.270 154 S C -0.040 174.612 174.600 0.086 0.000 1.152 154 S CA 0.029 58.287 58.200 0.097 0.000 0.835 154 S CB 0.934 64.192 63.200 0.096 0.000 1.115 154 S HN 2.843 nan 8.310 nan 0.000 0.459 155 G N 1.413 110.259 108.800 0.077 0.000 2.548 155 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.208 155 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.208 155 G C -0.859 174.099 174.900 0.096 0.000 1.308 155 G CA -0.679 44.466 45.100 0.075 0.000 0.924 155 G HN 0.941 nan 8.290 nan 0.000 0.540 156 R N 0.548 121.123 120.500 0.125 0.000 4.045 156 R HA 0.125 4.465 4.340 -0.000 0.000 0.174 156 R C 0.821 177.250 176.300 0.214 0.000 1.805 156 R CA -0.265 55.940 56.100 0.174 0.000 1.368 156 R CB -0.634 29.817 30.300 0.252 0.000 1.362 156 R HN 0.368 nan 8.270 nan 0.000 0.777 157 I N 1.684 122.339 120.570 0.141 0.000 3.015 157 I HA -0.191 3.979 4.170 -0.000 0.000 0.309 157 I C 1.787 177.960 176.117 0.093 0.000 1.229 157 I CA 1.324 62.699 61.300 0.124 0.000 1.430 157 I CB -1.062 36.992 38.000 0.089 0.000 1.347 157 I HN 0.845 nan 8.210 nan 0.000 0.544 158 G N 5.371 114.227 108.800 0.094 0.000 3.078 158 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.227 158 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.227 158 G C 0.885 175.670 174.900 -0.192 0.000 1.306 158 G CA 0.318 45.411 45.100 -0.012 0.000 0.841 158 G HN 1.820 nan 8.290 nan 0.000 0.530 159 G N -0.922 107.784 108.800 -0.157 0.000 2.598 159 G HA2 0.501 4.461 3.960 -0.000 0.000 0.221 159 G HA3 0.501 4.461 3.960 -0.000 0.000 0.221 159 G C 0.245 175.076 174.900 -0.115 0.000 1.019 159 G CA 1.030 45.935 45.100 -0.325 0.000 0.912 159 G HN 2.098 nan 8.290 nan 0.000 0.574 160 A N 0.360 123.165 122.820 -0.026 0.000 2.425 160 A HA 0.641 4.960 4.320 -0.000 0.000 0.249 160 A C 1.298 178.895 177.584 0.021 0.000 1.084 160 A CA 0.634 52.669 52.037 -0.003 0.000 0.781 160 A CB 0.353 19.360 19.000 0.011 0.000 1.019 160 A HN 0.404 nan 8.150 nan 0.000 0.490 161 E N 0.494 120.702 120.200 0.013 0.000 2.118 161 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 161 E C 0.640 177.258 176.600 0.030 0.000 0.992 161 E CA 1.144 57.557 56.400 0.023 0.000 0.804 161 E CB -0.021 29.686 29.700 0.013 0.000 0.741 161 E HN 0.726 nan 8.360 nan 0.000 0.458 162 Q N 0.752 120.568 119.800 0.025 0.000 2.259 162 Q HA 0.353 4.693 4.340 -0.000 0.000 0.249 162 Q C -0.653 175.369 176.000 0.037 0.000 0.914 162 Q CA -0.175 55.644 55.803 0.027 0.000 0.904 162 Q CB 1.263 30.012 28.738 0.018 0.000 1.213 162 Q HN 0.139 nan 8.270 nan 0.000 0.428 163 A N 3.913 126.756 122.820 0.038 0.000 2.364 163 A HA 0.536 4.856 4.320 -0.000 0.000 0.258 163 A C -0.379 177.231 177.584 0.043 0.000 1.131 163 A CA 0.240 52.304 52.037 0.045 0.000 0.800 163 A CB 0.296 19.319 19.000 0.038 0.000 1.086 163 A HN 0.812 nan 8.150 nan 0.000 0.508 164 R N -1.175 119.356 120.500 0.051 0.000 3.971 164 R HA 0.228 4.567 4.340 -0.000 0.000 0.243 164 R C -1.660 174.680 176.300 0.066 0.000 1.054 164 R CA -0.150 55.980 56.100 0.050 0.000 1.243 164 R CB 0.666 30.996 30.300 0.051 0.000 1.244 164 R HN 0.808 nan 8.270 nan 0.000 0.547 165 T N 2.149 116.743 114.554 0.066 0.000 2.799 165 T HA 0.330 4.680 4.350 -0.000 0.000 0.286 165 T C -1.092 173.679 174.700 0.118 0.000 0.973 165 T CA -0.219 61.938 62.100 0.094 0.000 1.035 165 T CB 1.197 70.121 68.868 0.093 0.000 0.932 165 T HN 0.483 nan 8.240 nan 0.000 0.469 166 E N 3.034 123.322 120.200 0.147 0.000 2.199 166 E HA 0.478 4.828 4.350 -0.000 0.000 0.265 166 E C -1.826 174.914 176.600 0.234 0.000 0.882 166 E CA -0.625 55.877 56.400 0.170 0.000 0.759 166 E CB 0.834 30.606 29.700 0.121 0.000 1.148 166 E HN 0.577 nan 8.360 nan 0.000 0.412 167 W N 3.498 124.809 121.300 0.018 0.000 2.639 167 W HA 0.789 5.449 4.660 -0.000 0.000 0.347 167 W C -1.106 175.418 176.519 0.009 0.000 1.067 167 W CA -0.324 57.026 57.345 0.008 0.000 1.218 167 W CB 1.879 31.338 29.460 -0.002 0.000 1.393 167 W HN 0.608 nan 8.180 nan 0.000 0.557 168 A N 2.665 125.320 122.820 -0.274 0.000 2.573 168 A HA 0.796 5.116 4.320 -0.000 0.000 0.299 168 A C -1.725 175.604 177.584 -0.424 0.000 1.060 168 A CA -0.099 51.801 52.037 -0.230 0.000 0.736 168 A CB 0.459 19.414 19.000 -0.076 0.000 1.280 168 A HN 1.585 nan 8.150 nan 0.000 0.401 169 A N 1.378 123.991 122.820 -0.344 0.000 2.594 169 A HA 0.766 5.086 4.320 -0.000 0.000 0.296 169 A C -1.081 176.413 177.584 -0.150 0.000 1.056 169 A CA -0.122 51.737 52.037 -0.297 0.000 0.693 169 A CB 1.279 19.987 19.000 -0.487 0.000 1.278 169 A HN 1.267 nan 8.150 nan 0.000 0.408 170 Q N 0.400 120.147 119.800 -0.087 0.000 2.433 170 Q HA 0.591 4.930 4.340 -0.000 0.000 0.279 170 Q C 0.881 176.870 176.000 -0.018 0.000 1.105 170 Q CA 0.366 56.148 55.803 -0.036 0.000 0.815 170 Q CB 1.954 30.683 28.738 -0.015 0.000 1.403 170 Q HN 2.480 nan 8.270 nan 0.000 0.435 171 G N 2.152 110.951 108.800 -0.002 0.000 4.766 171 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.314 171 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.314 171 G C 0.003 174.893 174.900 -0.016 0.000 1.427 171 G CA 0.471 45.578 45.100 0.012 0.000 1.024 171 G HN 0.590 nan 8.290 nan 0.000 0.754 172 R N -1.619 118.858 120.500 -0.038 0.000 2.762 172 R HA 0.635 4.975 4.340 -0.000 0.000 0.271 172 R C -1.527 174.676 176.300 -0.162 0.000 1.038 172 R CA -0.044 55.969 56.100 -0.145 0.000 0.906 172 R CB 1.832 31.951 30.300 -0.302 0.000 1.259 172 R HN 0.883 nan 8.270 nan 0.000 0.457 173 V N 1.611 121.380 119.914 -0.242 0.000 5.549 173 V HA 0.059 4.178 4.120 -0.000 0.000 0.430 173 V C -2.515 173.496 176.094 -0.139 0.000 1.357 173 V CA -0.642 61.557 62.300 -0.167 0.000 2.341 173 V CB 1.333 33.116 31.823 -0.067 0.000 0.200 173 V HN 0.586 nan 8.190 nan 0.000 0.478 174 P HA 0.144 nan 4.420 nan 0.000 0.238 174 P C 1.211 178.528 177.300 0.028 0.000 1.729 174 P CA 0.276 63.321 63.100 -0.093 0.000 1.055 174 P CB 0.202 31.806 31.700 -0.160 0.000 1.980 175 L N 0.083 121.346 121.223 0.066 0.000 2.551 175 L HA -0.186 4.154 4.340 -0.000 0.000 0.230 175 L C 1.752 178.662 176.870 0.066 0.000 1.163 175 L CA 1.252 56.152 54.840 0.100 0.000 0.826 175 L CB -0.269 41.844 42.059 0.091 0.000 0.943 175 L HN 0.391 nan 8.230 nan 0.000 0.452 176 H N -1.253 117.887 119.070 0.117 0.000 2.486 176 H HA 0.120 4.676 4.556 -0.000 0.000 0.287 176 H C 0.420 175.837 175.328 0.148 0.000 1.010 176 H CA 0.620 56.758 56.048 0.150 0.000 1.324 176 H CB 0.123 29.937 29.762 0.088 0.000 1.446 176 H HN 0.253 nan 8.280 nan 0.000 0.537 177 T N 3.442 118.107 114.554 0.186 0.000 2.870 177 T HA 0.008 4.358 4.350 -0.000 0.000 0.300 177 T C 1.729 176.466 174.700 0.061 0.000 0.989 177 T CA -0.357 61.810 62.100 0.111 0.000 1.139 177 T CB 1.252 70.165 68.868 0.074 0.000 0.920 177 T HN 0.030 nan 8.240 nan 0.000 0.537 178 L N 2.416 123.637 121.223 -0.004 0.000 2.072 178 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 178 L C 1.954 178.782 176.870 -0.071 0.000 1.079 178 L CA 1.582 56.343 54.840 -0.132 0.000 0.752 178 L CB -0.917 41.036 42.059 -0.177 0.000 0.906 178 L HN 0.726 nan 8.230 nan 0.000 0.436 179 R N 0.282 120.778 120.500 -0.006 0.000 3.206 179 R HA 0.319 4.659 4.340 -0.000 0.000 0.209 179 R C 0.492 176.851 176.300 0.098 0.000 1.632 179 R CA 0.613 56.727 56.100 0.024 0.000 1.234 179 R CB -0.126 30.193 30.300 0.032 0.000 1.270 179 R HN 0.132 nan 8.270 nan 0.000 0.665 180 A N 2.484 125.360 122.820 0.092 0.000 1.878 180 A HA 0.046 4.366 4.320 -0.000 0.000 0.201 180 A C 1.023 178.660 177.584 0.088 0.000 1.684 180 A CA 0.249 52.416 52.037 0.216 0.000 1.113 180 A CB 0.113 19.267 19.000 0.256 0.000 1.131 180 A HN 0.650 nan 8.150 nan 0.000 0.472 181 N N -0.684 118.031 118.700 0.025 0.000 2.778 181 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 181 N C -0.380 175.132 175.510 0.003 0.000 1.069 181 N CA 1.014 54.053 53.050 -0.020 0.000 0.831 181 N CB -1.835 36.617 38.487 -0.059 0.000 1.142 181 N HN 0.545 nan 8.380 nan 0.000 0.573 182 I N 0.922 121.544 120.570 0.087 0.000 2.668 182 I HA -0.052 4.118 4.170 -0.000 0.000 0.285 182 I C 0.787 176.954 176.117 0.084 0.000 1.168 182 I CA 0.114 61.496 61.300 0.137 0.000 1.424 182 I CB 0.122 38.290 38.000 0.281 0.000 1.377 182 I HN 0.162 nan 8.210 nan 0.000 0.560 183 D N 6.117 126.544 120.400 0.046 0.000 2.256 183 D HA 0.126 4.766 4.640 -0.000 0.000 0.250 183 D C -0.744 175.553 176.300 -0.006 0.000 1.093 183 D CA -0.035 53.974 54.000 0.016 0.000 0.882 183 D CB 0.661 41.453 40.800 -0.014 0.000 1.185 183 D HN 0.298 nan 8.370 nan 0.000 0.437 184 Y N 1.922 122.136 120.300 -0.143 0.000 2.432 184 Y HA 0.598 5.148 4.550 -0.000 0.000 0.322 184 Y C 0.160 175.990 175.900 -0.117 0.000 1.246 184 Y CA -0.254 57.690 58.100 -0.260 0.000 1.268 184 Y CB 1.751 40.121 38.460 -0.151 0.000 1.276 184 Y HN 0.400 nan 8.280 nan 0.000 0.499 185 G N 4.304 112.565 108.800 -0.900 0.000 2.267 185 G HA2 0.332 4.292 3.960 -0.000 0.000 0.285 185 G HA3 0.332 4.292 3.960 -0.000 0.000 0.285 185 G C -2.279 172.314 174.900 -0.511 0.000 1.323 185 G CA -0.591 44.245 45.100 -0.442 0.000 1.306 185 G HN 0.565 nan 8.290 nan 0.000 0.617 186 F N 2.851 122.628 119.950 -0.290 0.000 2.378 186 F HA 0.861 5.388 4.527 -0.000 0.000 0.325 186 F C 0.024 175.787 175.800 -0.061 0.000 1.097 186 F CA -0.887 57.044 58.000 -0.116 0.000 1.079 186 F CB 2.041 41.126 39.000 0.142 0.000 1.240 186 F HN 0.845 nan 8.300 nan 0.000 0.519 187 A N 5.486 127.566 122.820 -1.232 0.000 2.530 187 A HA 0.528 4.848 4.320 -0.000 0.000 0.297 187 A C -1.383 175.624 177.584 -0.961 0.000 1.059 187 A CA -0.758 50.680 52.037 -0.997 0.000 0.782 187 A CB 0.420 19.175 19.000 -0.409 0.000 1.301 187 A HN 0.665 nan 8.150 nan 0.000 0.394 188 L N 0.856 121.610 121.223 -0.780 0.000 2.491 188 L HA 0.703 5.043 4.340 -0.000 0.000 0.164 188 L C 1.158 177.917 176.870 -0.185 0.000 0.979 188 L CA 1.240 55.888 54.840 -0.320 0.000 1.124 188 L CB -0.350 41.604 42.059 -0.175 0.000 1.685 188 L HN 1.663 nan 8.230 nan 0.000 0.467 189 A N -0.246 122.506 122.820 -0.112 0.000 1.558 189 A HA 0.211 4.531 4.320 -0.000 0.000 0.243 189 A C -0.164 177.365 177.584 -0.092 0.000 1.426 189 A CA -0.667 51.319 52.037 -0.084 0.000 1.328 189 A CB -0.228 18.738 19.000 -0.057 0.000 0.887 189 A HN 0.522 nan 8.150 nan 0.000 0.636 190 R N 1.006 121.456 120.500 -0.084 0.000 2.638 190 R HA 0.362 4.702 4.340 -0.000 0.000 0.268 190 R C 0.500 176.724 176.300 -0.126 0.000 1.006 190 R CA 1.624 57.668 56.100 -0.092 0.000 1.088 190 R CB 0.282 30.547 30.300 -0.058 0.000 0.950 190 R HN 0.852 nan 8.270 nan 0.000 0.419 191 T N -2.370 112.061 114.554 -0.205 0.000 2.868 191 T HA 0.160 4.510 4.350 -0.000 0.000 0.306 191 T C 0.541 175.138 174.700 -0.172 0.000 1.224 191 T CA -1.012 60.921 62.100 -0.279 0.000 1.012 191 T CB 1.797 70.148 68.868 -0.862 0.000 1.221 191 T HN 0.431 nan 8.240 nan 0.000 0.499 192 T N 0.995 115.573 114.554 0.041 0.000 3.227 192 T HA 0.066 4.415 4.350 -0.000 0.000 0.257 192 T C 0.198 175.013 174.700 0.192 0.000 1.162 192 T CA 0.734 62.905 62.100 0.119 0.000 1.051 192 T CB -1.157 67.800 68.868 0.149 0.000 0.953 192 T HN 0.821 nan 8.240 nan 0.000 0.535 193 Y N -1.864 118.440 120.300 0.007 0.000 2.811 193 Y HA 0.622 5.172 4.550 -0.000 0.000 0.245 193 Y C 0.599 176.507 175.900 0.013 0.000 1.041 193 Y CA -0.715 57.390 58.100 0.009 0.000 1.110 193 Y CB 0.127 38.591 38.460 0.007 0.000 1.212 193 Y HN 0.102 nan 8.280 nan 0.000 0.635 194 G N 0.126 108.803 108.800 -0.205 0.000 2.460 194 G HA2 0.075 4.035 3.960 -0.000 0.000 0.208 194 G HA3 0.075 4.035 3.960 -0.000 0.000 0.208 194 G C -1.137 173.654 174.900 -0.181 0.000 1.185 194 G CA -0.123 44.888 45.100 -0.147 0.000 1.262 194 G HN 0.488 nan 8.290 nan 0.000 0.522 195 V N 0.221 120.037 119.914 -0.163 0.000 3.080 195 V HA 0.942 5.062 4.120 -0.000 0.000 0.311 195 V C -1.099 174.945 176.094 -0.083 0.000 1.389 195 V CA -0.452 61.789 62.300 -0.099 0.000 1.049 195 V CB 2.152 33.961 31.823 -0.024 0.000 1.078 195 V HN 1.507 nan 8.190 nan 0.000 0.468 196 L N 1.576 122.792 121.223 -0.012 0.000 4.306 196 L HA 0.303 4.643 4.340 -0.000 0.000 0.236 196 L C -0.199 176.717 176.870 0.076 0.000 1.058 196 L CA 0.309 55.165 54.840 0.027 0.000 1.406 196 L CB 0.419 42.477 42.059 -0.003 0.000 1.921 196 L HN 0.925 nan 8.230 nan 0.000 0.720 197 G N 2.693 111.584 108.800 0.152 0.000 2.406 197 G HA2 0.496 4.456 3.960 -0.000 0.000 0.251 197 G HA3 0.496 4.456 3.960 -0.000 0.000 0.251 197 G C -0.397 174.635 174.900 0.220 0.000 1.271 197 G CA -0.161 45.120 45.100 0.301 0.000 0.859 197 G HN 0.292 nan 8.290 nan 0.000 0.540 198 V N 2.505 122.540 119.914 0.201 0.000 2.680 198 V HA 0.549 4.669 4.120 -0.000 0.000 0.309 198 V C 0.006 176.191 176.094 0.152 0.000 1.052 198 V CA -0.894 61.471 62.300 0.107 0.000 0.908 198 V CB 1.906 33.722 31.823 -0.011 0.000 1.001 198 V HN 0.750 nan 8.190 nan 0.000 0.431 199 K N 2.057 122.512 120.400 0.093 0.000 2.385 199 K HA 0.929 5.249 4.320 -0.000 0.000 0.248 199 K C -0.888 175.685 176.600 -0.044 0.000 0.955 199 K CA -0.718 55.565 56.287 -0.008 0.000 0.816 199 K CB 2.702 35.328 32.500 0.210 0.000 1.250 199 K HN 0.870 nan 8.250 nan 0.000 0.434 200 A N 1.671 124.352 122.820 -0.231 0.000 2.549 200 A HA 0.676 4.996 4.320 -0.000 0.000 0.297 200 A C -2.047 175.447 177.584 -0.150 0.000 1.061 200 A CA -0.630 51.361 52.037 -0.078 0.000 0.690 200 A CB 0.940 19.862 19.000 -0.129 0.000 1.287 200 A HN 0.597 nan 8.150 nan 0.000 0.402 201 Y N 1.788 122.040 120.300 -0.080 0.000 2.329 201 Y HA 0.505 5.055 4.550 -0.000 0.000 0.328 201 Y C -0.217 175.697 175.900 0.022 0.000 0.992 201 Y CA -0.905 57.196 58.100 0.003 0.000 1.151 201 Y CB 1.761 40.238 38.460 0.029 0.000 1.150 201 Y HN 0.525 nan 8.280 nan 0.000 0.450 202 I N 4.447 125.097 120.570 0.134 0.000 2.354 202 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 202 I C -0.763 175.450 176.117 0.160 0.000 1.007 202 I CA -0.716 60.651 61.300 0.112 0.000 1.167 202 I CB 1.009 39.029 38.000 0.033 0.000 1.320 202 I HN 0.459 nan 8.210 nan 0.000 0.458 203 F N 7.619 127.597 119.950 0.047 0.000 2.413 203 F HA 0.453 4.980 4.527 -0.000 0.000 0.359 203 F C -0.180 175.632 175.800 0.021 0.000 1.122 203 F CA -0.046 57.978 58.000 0.040 0.000 1.160 203 F CB 0.776 39.801 39.000 0.042 0.000 1.146 203 F HN 0.408 nan 8.300 nan 0.000 0.514 204 L N 4.006 124.888 121.223 -0.567 0.000 2.920 204 L HA 0.422 4.762 4.340 -0.000 0.000 0.168 204 L C 1.638 178.127 176.870 -0.635 0.000 1.141 204 L CA 0.252 54.779 54.840 -0.522 0.000 0.859 204 L CB -0.853 41.068 42.059 -0.229 0.000 1.398 204 L HN 0.679 nan 8.230 nan 0.000 0.517 205 G N -0.083 108.478 108.800 -0.399 0.000 2.647 205 G HA2 0.319 4.279 3.960 -0.000 0.000 0.271 205 G HA3 0.319 4.279 3.960 -0.000 0.000 0.271 205 G C -0.695 174.063 174.900 -0.236 0.000 1.300 205 G CA 0.219 45.167 45.100 -0.252 0.000 0.997 205 G HN 0.326 nan 8.290 nan 0.000 0.533 206 E N -2.474 117.672 120.200 -0.088 0.000 2.381 206 E HA 0.327 4.677 4.350 -0.000 0.000 0.281 206 E C -0.337 176.265 176.600 0.003 0.000 1.151 206 E CA -0.509 55.893 56.400 0.003 0.000 0.904 206 E CB 1.088 30.811 29.700 0.039 0.000 1.234 206 E HN 0.982 nan 8.360 nan 0.000 0.427 207 V N 0.000 119.928 119.914 0.024 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.308 62.300 0.013 0.000 1.235 207 V CB 0.000 31.831 31.823 0.013 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556