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 3ohy_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 IFLGEVI 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 0.000 174.873 174.900 -0.045 0.000 0.946 2 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 3 N N 1.443 120.114 118.700 -0.049 0.000 2.833 3 N HA 0.239 4.979 4.740 -0.000 0.000 0.168 3 N C -0.050 175.423 175.510 -0.061 0.000 1.383 3 N CA -0.081 52.938 53.050 -0.052 0.000 1.103 3 N CB -0.296 38.162 38.487 -0.048 0.000 1.235 3 N HN 0.553 nan 8.380 nan 0.000 0.437 4 K N 1.913 122.278 120.400 -0.060 0.000 5.705 4 K HA -0.140 4.180 4.320 -0.000 0.000 0.638 4 K C 0.382 176.924 176.600 -0.097 0.000 1.874 4 K CA 0.240 56.486 56.287 -0.068 0.000 1.442 4 K CB -0.902 31.570 32.500 -0.047 0.000 1.832 4 K HN 0.577 nan 8.250 nan 0.000 0.290 5 I N 0.578 121.067 120.570 -0.135 0.000 3.060 5 I HA 0.070 4.240 4.170 -0.000 0.000 0.285 5 I C 0.642 176.718 176.117 -0.070 0.000 1.190 5 I CA -0.028 61.203 61.300 -0.115 0.000 1.363 5 I CB 0.317 38.209 38.000 -0.180 0.000 1.396 5 I HN 0.607 nan 8.210 nan 0.000 0.607 6 H N 5.743 124.755 119.070 -0.097 0.000 3.046 6 H HA 0.149 4.705 4.556 -0.000 0.000 0.303 6 H C -1.541 173.741 175.328 -0.076 0.000 1.002 6 H CA -1.195 54.788 56.048 -0.107 0.000 1.460 6 H CB 0.850 30.595 29.762 -0.028 0.000 1.493 6 H HN 0.437 nan 8.280 nan 0.000 0.559 7 P HA -0.155 nan 4.420 nan 0.000 0.234 7 P C 0.838 178.206 177.300 0.113 0.000 1.167 7 P CA 0.765 63.911 63.100 0.076 0.000 0.763 7 P CB 0.452 32.080 31.700 -0.119 0.000 0.835 8 I N 0.156 120.764 120.570 0.064 0.000 2.522 8 I HA 0.045 4.215 4.170 -0.000 0.000 0.240 8 I C 2.627 178.664 176.117 -0.133 0.000 1.078 8 I CA 1.481 62.732 61.300 -0.082 0.000 1.422 8 I CB -2.018 35.839 38.000 -0.239 0.000 1.188 8 I HN -0.011 nan 8.210 nan 0.000 0.442 9 G N 0.259 108.949 108.800 -0.184 0.000 2.537 9 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 9 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 9 G C 1.568 176.481 174.900 0.023 0.000 1.111 9 G CA 0.334 45.364 45.100 -0.116 0.000 0.748 9 G HN 0.251 nan 8.290 nan 0.000 0.564 10 F N 1.411 121.307 119.950 -0.090 0.000 2.219 10 F HA 0.186 4.713 4.527 -0.000 0.000 0.294 10 F C 2.479 178.235 175.800 -0.075 0.000 1.086 10 F CA 0.547 58.512 58.000 -0.059 0.000 1.330 10 F CB 0.063 39.052 39.000 -0.018 0.000 1.047 10 F HN -0.044 nan 8.300 nan 0.000 0.495 11 R N 0.222 120.640 120.500 -0.136 0.000 2.161 11 R HA -0.012 4.328 4.340 -0.000 0.000 0.213 11 R C 2.254 178.403 176.300 -0.251 0.000 1.055 11 R CA 0.247 56.205 56.100 -0.235 0.000 0.996 11 R CB -1.286 28.943 30.300 -0.118 0.000 0.901 11 R HN 0.294 nan 8.270 nan 0.000 0.456 12 L N 0.710 121.757 121.223 -0.293 0.000 2.272 12 L HA -0.323 4.017 4.340 -0.000 0.000 0.233 12 L C 2.096 178.669 176.870 -0.494 0.000 1.125 12 L CA 2.622 57.157 54.840 -0.507 0.000 0.851 12 L CB -1.648 40.047 42.059 -0.608 0.000 0.933 12 L HN 0.343 nan 8.230 nan 0.000 0.452 13 G N -0.946 107.674 108.800 -0.301 0.000 2.604 13 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 13 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 13 G C 0.922 175.774 174.900 -0.080 0.000 1.265 13 G CA 0.766 45.788 45.100 -0.129 0.000 0.804 13 G HN 0.378 nan 8.290 nan 0.000 0.579 14 I N -0.857 119.649 120.570 -0.108 0.000 2.577 14 I HA 0.403 4.573 4.170 -0.000 0.000 0.305 14 I C 1.137 177.204 176.117 -0.083 0.000 0.986 14 I CA 0.376 61.634 61.300 -0.071 0.000 1.189 14 I CB 1.747 39.708 38.000 -0.065 0.000 1.355 14 I HN 0.574 nan 8.210 nan 0.000 0.476 15 T N 2.533 117.061 114.554 -0.044 0.000 13.915 15 T HA -0.294 4.056 4.350 -0.000 0.000 0.419 15 T C 0.238 174.916 174.700 -0.036 0.000 1.442 15 T CA 0.888 62.968 62.100 -0.034 0.000 2.341 15 T CB -0.891 67.954 68.868 -0.038 0.000 2.771 15 T HN 0.746 nan 8.240 nan 0.000 0.389 16 R N 4.088 124.546 120.500 -0.070 0.000 2.347 16 R HA 0.454 4.794 4.340 -0.000 0.000 0.304 16 R C -1.369 174.870 176.300 -0.102 0.000 1.072 16 R CA -0.027 56.025 56.100 -0.080 0.000 0.980 16 R CB 0.249 30.482 30.300 -0.112 0.000 0.986 16 R HN 0.422 nan 8.270 nan 0.000 0.448 17 D N 3.781 124.173 120.400 -0.015 0.000 2.210 17 D HA 0.143 4.783 4.640 -0.000 0.000 0.249 17 D C 0.009 176.367 176.300 0.097 0.000 1.062 17 D CA -0.087 53.969 54.000 0.093 0.000 0.891 17 D CB 0.465 41.357 40.800 0.153 0.000 1.186 17 D HN 0.354 nan 8.370 nan 0.000 0.432 18 W N 1.006 122.284 121.300 -0.036 0.000 2.691 18 W HA -0.132 4.528 4.660 -0.000 0.000 0.332 18 W C 1.520 178.011 176.519 -0.047 0.000 1.121 18 W CA 0.553 57.866 57.345 -0.053 0.000 1.369 18 W CB 0.419 29.831 29.460 -0.080 0.000 1.180 18 W HN 0.581 nan 8.180 nan 0.000 0.577 19 E N 0.611 120.895 120.200 0.140 0.000 2.479 19 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 19 E C -0.077 176.573 176.600 0.084 0.000 1.049 19 E CA 0.305 56.745 56.400 0.066 0.000 0.870 19 E CB 0.345 30.048 29.700 0.005 0.000 0.944 19 E HN 0.176 nan 8.360 nan 0.000 0.492 20 S N 0.380 116.145 115.700 0.109 0.000 2.536 20 S HA 0.249 4.719 4.470 -0.000 0.000 0.246 20 S C -1.344 173.160 174.600 -0.160 0.000 1.077 20 S CA -0.899 57.320 58.200 0.032 0.000 1.091 20 S CB 0.375 63.590 63.200 0.025 0.000 1.148 20 S HN 0.251 nan 8.310 nan 0.000 0.447 21 R N 4.872 125.317 120.500 -0.092 0.000 2.358 21 R HA 0.642 4.982 4.340 -0.000 0.000 0.309 21 R C -0.282 175.978 176.300 -0.067 0.000 1.026 21 R CA -0.757 55.225 56.100 -0.197 0.000 0.909 21 R CB 0.544 30.815 30.300 -0.049 0.000 1.153 21 R HN 0.652 nan 8.270 nan 0.000 0.515 22 W N 1.859 123.109 121.300 -0.084 0.000 3.019 22 W HA 0.431 5.090 4.660 -0.000 0.000 0.412 22 W C -1.876 174.638 176.519 -0.008 0.000 1.087 22 W CA -1.346 55.972 57.345 -0.045 0.000 1.170 22 W CB 0.398 29.826 29.460 -0.054 0.000 1.483 22 W HN 0.301 nan 8.180 nan 0.000 0.606 23 Y N 1.391 121.967 120.300 0.461 0.000 2.598 23 Y HA 0.752 5.302 4.550 -0.000 0.000 0.340 23 Y C -1.024 175.160 175.900 0.474 0.000 1.038 23 Y CA -0.860 57.432 58.100 0.319 0.000 1.100 23 Y CB 1.891 40.437 38.460 0.142 0.000 1.281 23 Y HN 0.767 nan 8.280 nan 0.000 0.488 24 A N 1.994 124.168 122.820 -1.076 0.000 2.565 24 A HA 0.592 4.912 4.320 -0.000 0.000 0.298 24 A C -0.862 176.181 177.584 -0.903 0.000 1.062 24 A CA -0.273 51.299 52.037 -0.775 0.000 0.723 24 A CB 0.469 19.428 19.000 -0.068 0.000 1.282 24 A HN 1.327 nan 8.150 nan 0.000 0.400 25 G N 0.550 109.087 108.800 -0.438 0.000 2.503 25 G HA2 0.435 4.395 3.960 -0.000 0.000 0.257 25 G HA3 0.435 4.395 3.960 -0.000 0.000 0.257 25 G C 0.808 175.726 174.900 0.029 0.000 1.214 25 G CA -0.034 45.037 45.100 -0.048 0.000 0.839 25 G HN 1.139 nan 8.290 nan 0.000 0.559 26 K N 0.624 121.056 120.400 0.054 0.000 2.189 26 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 26 K C 1.873 178.511 176.600 0.063 0.000 1.046 26 K CA 1.374 57.687 56.287 0.043 0.000 0.928 26 K CB -0.116 32.397 32.500 0.022 0.000 0.720 26 K HN 0.298 nan 8.250 nan 0.000 0.458 27 K N 0.972 121.411 120.400 0.065 0.000 2.034 27 K HA -0.137 4.183 4.320 -0.000 0.000 0.214 27 K C 0.711 177.378 176.600 0.112 0.000 1.051 27 K CA 1.573 57.905 56.287 0.075 0.000 0.931 27 K CB -0.119 32.419 32.500 0.064 0.000 0.715 27 K HN 0.477 nan 8.250 nan 0.000 0.446 28 Q N -0.987 118.877 119.800 0.106 0.000 2.932 28 Q HA 0.134 4.474 4.340 -0.000 0.000 0.248 28 Q C -0.536 175.534 176.000 0.116 0.000 0.982 28 Q CA -0.114 55.773 55.803 0.141 0.000 0.730 28 Q CB 1.063 29.869 28.738 0.114 0.000 1.249 28 Q HN 0.273 nan 8.270 nan 0.000 0.476 29 Y N 0.731 121.038 120.300 0.012 0.000 2.430 29 Y HA 0.203 4.753 4.550 -0.000 0.000 0.254 29 Y C 1.977 177.910 175.900 0.054 0.000 1.088 29 Y CA 0.145 58.286 58.100 0.069 0.000 1.267 29 Y CB 0.825 39.298 38.460 0.022 0.000 1.204 29 Y HN 0.284 nan 8.280 nan 0.000 0.515 30 R N -0.953 119.630 120.500 0.138 0.000 2.210 30 R HA -0.035 4.305 4.340 -0.000 0.000 0.203 30 R C 0.971 177.177 176.300 -0.157 0.000 1.010 30 R CA 0.921 57.002 56.100 -0.032 0.000 1.008 30 R CB -0.066 30.115 30.300 -0.199 0.000 0.923 30 R HN 0.378 nan 8.270 nan 0.000 0.469 31 H N -0.355 118.747 119.070 0.052 0.000 2.562 31 H HA 0.088 4.644 4.556 -0.000 0.000 0.267 31 H C 1.543 176.841 175.328 -0.050 0.000 0.959 31 H CA 0.633 56.681 56.048 -0.000 0.000 1.204 31 H CB 0.628 30.380 29.762 -0.017 0.000 1.430 31 H HN 0.213 nan 8.280 nan 0.000 0.545 32 L N -0.303 120.921 121.223 0.000 0.000 2.515 32 L HA 0.015 4.355 4.340 -0.000 0.000 0.223 32 L C 2.111 178.994 176.870 0.023 0.000 1.079 32 L CA 0.072 54.818 54.840 -0.158 0.000 0.857 32 L CB 0.172 41.885 42.059 -0.576 0.000 1.050 32 L HN 0.070 nan 8.230 nan 0.000 0.476 33 L N 0.385 121.678 121.223 0.116 0.000 2.068 33 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 33 L C 2.200 179.139 176.870 0.116 0.000 1.076 33 L CA 1.580 56.521 54.840 0.168 0.000 0.753 33 L CB -0.312 41.860 42.059 0.188 0.000 0.910 33 L HN 0.117 nan 8.230 nan 0.000 0.439 34 L N -0.830 120.441 121.223 0.080 0.000 2.353 34 L HA -0.197 4.143 4.340 -0.000 0.000 0.220 34 L C 2.318 179.223 176.870 0.058 0.000 1.133 34 L CA 1.130 56.009 54.840 0.064 0.000 0.798 34 L CB -0.088 42.005 42.059 0.056 0.000 0.922 34 L HN 0.473 nan 8.230 nan 0.000 0.445 35 E N -0.484 119.747 120.200 0.051 0.000 2.021 35 E HA -0.206 4.144 4.350 -0.000 0.000 0.189 35 E C 1.625 178.250 176.600 0.040 0.000 0.980 35 E CA 1.052 57.467 56.400 0.025 0.000 0.803 35 E CB 0.138 29.823 29.700 -0.025 0.000 0.766 35 E HN 0.399 nan 8.360 nan 0.000 0.449 36 D N 0.226 120.673 120.400 0.079 0.000 2.133 36 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 36 D C 1.953 178.304 176.300 0.084 0.000 0.997 36 D CA 1.047 55.114 54.000 0.112 0.000 0.840 36 D CB -0.123 40.804 40.800 0.213 0.000 0.947 36 D HN 0.090 nan 8.370 nan 0.000 0.452 37 Q N 0.525 120.373 119.800 0.080 0.000 2.046 37 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 37 Q C 2.082 178.109 176.000 0.045 0.000 0.975 37 Q CA 1.536 57.377 55.803 0.063 0.000 0.836 37 Q CB -0.090 28.686 28.738 0.064 0.000 0.896 37 Q HN 0.407 nan 8.270 nan 0.000 0.428 38 R N -0.486 120.039 120.500 0.041 0.000 2.148 38 R HA -0.040 4.300 4.340 -0.000 0.000 0.227 38 R C 2.075 178.390 176.300 0.026 0.000 1.103 38 R CA 1.372 57.490 56.100 0.029 0.000 0.983 38 R CB -0.653 29.663 30.300 0.026 0.000 0.874 38 R HN 0.250 nan 8.270 nan 0.000 0.451 39 I N 1.454 122.042 120.570 0.030 0.000 2.142 39 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 39 I C 2.280 178.414 176.117 0.028 0.000 1.078 39 I CA 1.500 62.817 61.300 0.027 0.000 1.343 39 I CB -0.232 37.788 38.000 0.033 0.000 1.046 39 I HN 0.187 nan 8.210 nan 0.000 0.405 40 R N 0.667 121.188 120.500 0.034 0.000 2.328 40 R HA -0.048 4.292 4.340 -0.000 0.000 0.207 40 R C 2.113 178.425 176.300 0.020 0.000 1.056 40 R CA 0.775 56.891 56.100 0.027 0.000 1.016 40 R CB -0.389 29.929 30.300 0.030 0.000 0.872 40 R HN 0.443 nan 8.270 nan 0.000 0.471 41 G N 0.410 109.222 108.800 0.020 0.000 2.464 41 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 41 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 41 G C 1.154 176.059 174.900 0.008 0.000 1.138 41 G CA 0.109 45.216 45.100 0.013 0.000 0.793 41 G HN 0.164 nan 8.290 nan 0.000 0.539 42 L N -0.350 120.880 121.223 0.012 0.000 2.575 42 L HA 0.498 4.837 4.340 -0.000 0.000 0.228 42 L C 2.216 179.097 176.870 0.018 0.000 1.075 42 L CA 0.524 55.371 54.840 0.012 0.000 0.867 42 L CB 0.048 42.114 42.059 0.012 0.000 1.097 42 L HN 0.071 nan 8.230 nan 0.000 0.485 43 L N -0.711 120.525 121.223 0.021 0.000 2.217 43 L HA -0.064 4.275 4.340 -0.000 0.000 0.211 43 L C 1.746 178.637 176.870 0.034 0.000 1.107 43 L CA 0.954 55.811 54.840 0.028 0.000 0.783 43 L CB -0.156 41.920 42.059 0.028 0.000 0.919 43 L HN 0.315 nan 8.230 nan 0.000 0.442 44 E N -0.530 119.684 120.200 0.024 0.000 2.474 44 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 44 E C 1.461 178.069 176.600 0.013 0.000 1.041 44 E CA 0.125 56.539 56.400 0.024 0.000 0.874 44 E CB 0.452 30.151 29.700 -0.001 0.000 0.914 44 E HN 0.460 nan 8.360 nan 0.000 0.498 45 K N 1.198 121.605 120.400 0.013 0.000 2.118 45 K HA 0.053 4.373 4.320 -0.000 0.000 0.214 45 K C 0.739 177.371 176.600 0.053 0.000 1.023 45 K CA 0.411 56.703 56.287 0.009 0.000 0.948 45 K CB 0.143 32.641 32.500 -0.003 0.000 0.851 45 K HN -0.062 nan 8.250 nan 0.000 0.455 46 E N 1.478 121.703 120.200 0.042 0.000 2.515 46 E HA 0.014 4.364 4.350 -0.000 0.000 0.315 46 E C -0.134 176.496 176.600 0.050 0.000 1.523 46 E CA 0.086 56.514 56.400 0.046 0.000 1.704 46 E CB 0.161 29.878 29.700 0.028 0.000 1.395 46 E HN 0.107 nan 8.360 nan 0.000 0.490 47 L N -0.871 120.397 121.223 0.076 0.000 4.914 47 L HA 0.028 4.368 4.340 -0.000 0.000 0.494 47 L C 0.483 177.402 176.870 0.081 0.000 0.929 47 L CA 0.073 54.949 54.840 0.059 0.000 1.912 47 L CB -0.513 41.574 42.059 0.047 0.000 1.710 47 L HN 0.218 nan 8.230 nan 0.000 0.601 48 Y N 0.713 121.003 120.300 -0.017 0.000 2.242 48 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 48 Y C 2.204 178.090 175.900 -0.024 0.000 1.137 48 Y CA 2.092 60.177 58.100 -0.025 0.000 1.181 48 Y CB -0.220 38.221 38.460 -0.031 0.000 0.989 48 Y HN 0.229 nan 8.280 nan 0.000 0.527 49 S N 0.276 115.900 115.700 -0.127 0.000 2.402 49 S HA -0.233 4.237 4.470 -0.000 0.000 0.233 49 S C 2.140 176.630 174.600 -0.184 0.000 1.030 49 S CA 1.184 59.269 58.200 -0.193 0.000 1.003 49 S CB -0.663 62.500 63.200 -0.062 0.000 0.813 49 S HN 0.643 nan 8.310 nan 0.000 0.477 50 A N 0.439 123.189 122.820 -0.117 0.000 2.081 50 A HA 0.491 4.811 4.320 -0.000 0.000 0.214 50 A C 1.298 178.818 177.584 -0.107 0.000 1.158 50 A CA 0.638 52.623 52.037 -0.086 0.000 0.724 50 A CB -0.704 18.274 19.000 -0.037 0.000 0.826 50 A HN 1.015 nan 8.150 nan 0.000 0.463 51 G N 0.408 109.119 108.800 -0.147 0.000 2.694 51 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.247 51 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.247 51 G C -0.213 174.667 174.900 -0.033 0.000 0.989 51 G CA 0.066 45.089 45.100 -0.128 0.000 1.252 51 G HN 1.459 nan 8.290 nan 0.000 0.483 52 L N 0.597 121.828 121.223 0.013 0.000 2.265 52 L HA 0.837 5.177 4.340 -0.000 0.000 0.288 52 L C 0.948 177.824 176.870 0.010 0.000 1.058 52 L CA -0.400 54.454 54.840 0.023 0.000 0.809 52 L CB 1.700 43.779 42.059 0.033 0.000 1.179 52 L HN 0.646 nan 8.230 nan 0.000 0.429 53 A N 4.228 127.050 122.820 0.003 0.000 2.460 53 A HA 0.420 4.740 4.320 -0.000 0.000 0.258 53 A C 0.545 178.088 177.584 -0.068 0.000 1.300 53 A CA -0.238 51.788 52.037 -0.019 0.000 0.913 53 A CB -0.050 18.949 19.000 -0.002 0.000 1.031 53 A HN 0.916 nan 8.150 nan 0.000 0.512 54 R N -2.089 118.343 120.500 -0.113 0.000 3.466 54 R HA 0.293 4.633 4.340 -0.000 0.000 0.262 54 R C -2.420 173.729 176.300 -0.252 0.000 0.997 54 R CA -0.348 55.608 56.100 -0.240 0.000 0.978 54 R CB 0.713 30.740 30.300 -0.455 0.000 1.256 54 R HN 0.047 nan 8.270 nan 0.000 0.536 55 V N 2.883 122.687 119.914 -0.184 0.000 2.465 55 V HA 0.194 4.314 4.120 -0.000 0.000 0.263 55 V C -0.606 175.461 176.094 -0.045 0.000 0.981 55 V CA -0.704 61.546 62.300 -0.083 0.000 0.838 55 V CB 0.991 32.806 31.823 -0.014 0.000 1.068 55 V HN 0.698 nan 8.190 nan 0.000 0.458 56 D N 2.951 123.321 120.400 -0.050 0.000 2.414 56 D HA 0.441 5.081 4.640 -0.000 0.000 0.242 56 D C -0.429 175.934 176.300 0.105 0.000 1.129 56 D CA 0.535 54.568 54.000 0.055 0.000 0.885 56 D CB 0.797 41.687 40.800 0.149 0.000 1.198 56 D HN 0.441 nan 8.370 nan 0.000 0.437 57 I N 2.707 123.359 120.570 0.137 0.000 2.548 57 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 57 I C -0.366 175.912 176.117 0.268 0.000 1.103 57 I CA -0.616 60.790 61.300 0.176 0.000 1.049 57 I CB 1.764 39.879 38.000 0.192 0.000 1.232 57 I HN 0.349 nan 8.210 nan 0.000 0.429 58 E N 6.081 126.406 120.200 0.209 0.000 2.320 58 E HA 0.752 5.102 4.350 -0.000 0.000 0.264 58 E C -0.984 175.691 176.600 0.125 0.000 0.923 58 E CA -1.067 55.475 56.400 0.237 0.000 0.796 58 E CB 2.926 32.715 29.700 0.148 0.000 1.262 58 E HN 0.446 nan 8.360 nan 0.000 0.428 59 R N -0.437 120.131 120.500 0.114 0.000 2.766 59 R HA 0.721 5.061 4.340 -0.000 0.000 0.270 59 R C -0.540 175.767 176.300 0.012 0.000 1.035 59 R CA -0.374 55.695 56.100 -0.051 0.000 0.911 59 R CB 1.691 31.769 30.300 -0.371 0.000 1.243 59 R HN 0.590 nan 8.270 nan 0.000 0.460 60 A N -0.059 122.740 122.820 -0.036 0.000 1.554 60 A HA 0.602 4.922 4.320 -0.000 0.000 0.198 60 A C -1.046 176.526 177.584 -0.021 0.000 1.649 60 A CA 0.688 52.727 52.037 0.003 0.000 1.362 60 A CB 0.548 19.554 19.000 0.010 0.000 1.254 60 A HN 0.674 nan 8.150 nan 0.000 0.492 61 A N -0.322 122.471 122.820 -0.045 0.000 2.893 61 A HA 0.553 4.873 4.320 -0.000 0.000 0.298 61 A C -0.321 177.227 177.584 -0.061 0.000 1.227 61 A CA 0.611 52.618 52.037 -0.049 0.000 0.845 61 A CB -0.130 18.857 19.000 -0.022 0.000 1.430 61 A HN 0.635 nan 8.150 nan 0.000 0.493 62 D N -0.146 120.200 120.400 -0.091 0.000 2.876 62 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 62 D C 0.204 176.459 176.300 -0.075 0.000 1.014 62 D CA 2.019 55.968 54.000 -0.084 0.000 1.012 62 D CB -0.903 39.861 40.800 -0.060 0.000 1.080 62 D HN 0.853 nan 8.370 nan 0.000 0.438 63 N N -0.142 118.513 118.700 -0.075 0.000 2.483 63 N HA 0.682 5.422 4.740 -0.000 0.000 0.285 63 N C -0.547 174.915 175.510 -0.079 0.000 1.210 63 N CA -0.603 52.411 53.050 -0.060 0.000 0.931 63 N CB 1.572 40.037 38.487 -0.036 0.000 1.220 63 N HN -0.037 nan 8.380 nan 0.000 0.542 64 V N -1.134 118.748 119.914 -0.054 0.000 2.851 64 V HA 0.578 4.698 4.120 -0.000 0.000 0.307 64 V C 0.937 177.028 176.094 -0.005 0.000 1.129 64 V CA -0.699 61.572 62.300 -0.049 0.000 0.932 64 V CB 1.165 32.952 31.823 -0.060 0.000 1.024 64 V HN 0.948 nan 8.190 nan 0.000 0.426 65 A N 2.622 125.457 122.820 0.025 0.000 1.872 65 A HA 0.106 4.426 4.320 -0.000 0.000 0.214 65 A C 1.446 179.061 177.584 0.051 0.000 1.187 65 A CA 1.530 53.595 52.037 0.048 0.000 0.614 65 A CB -0.331 18.717 19.000 0.079 0.000 0.826 65 A HN 1.827 nan 8.150 nan 0.000 0.442 66 V N 0.097 120.046 119.914 0.057 0.000 3.669 66 V HA -0.246 3.874 4.120 -0.000 0.000 0.202 66 V C 0.547 176.684 176.094 0.071 0.000 0.483 66 V CA 1.100 63.433 62.300 0.055 0.000 1.003 66 V CB -3.268 28.575 31.823 0.033 0.000 1.111 66 V HN 0.573 nan 8.190 nan 0.000 1.168 67 T N 1.224 115.837 114.554 0.098 0.000 2.829 67 T HA 0.369 4.719 4.350 -0.000 0.000 0.293 67 T C 0.132 174.952 174.700 0.200 0.000 0.970 67 T CA 0.097 62.279 62.100 0.138 0.000 1.168 67 T CB 1.307 70.276 68.868 0.169 0.000 0.911 67 T HN 0.348 nan 8.240 nan 0.000 0.535 68 V N 5.410 125.440 119.914 0.193 0.000 2.417 68 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 68 V C 0.046 176.323 176.094 0.305 0.000 1.024 68 V CA -0.954 61.467 62.300 0.202 0.000 0.861 68 V CB 1.015 32.896 31.823 0.096 0.000 0.985 68 V HN 0.912 nan 8.190 nan 0.000 0.436 69 H N 3.211 122.287 119.070 0.012 0.000 2.517 69 H HA 0.741 5.297 4.556 -0.000 0.000 0.317 69 H C -0.848 174.479 175.328 -0.001 0.000 1.080 69 H CA -0.845 55.206 56.048 0.005 0.000 1.301 69 H CB 2.013 31.779 29.762 0.006 0.000 1.425 69 H HN 0.427 nan 8.280 nan 0.000 0.471 70 V N 1.138 121.115 119.914 0.105 0.000 3.007 70 V HA 0.323 4.443 4.120 -0.000 0.000 0.311 70 V C 0.445 176.551 176.094 0.019 0.000 1.120 70 V CA -0.688 61.640 62.300 0.045 0.000 0.980 70 V CB 1.879 33.716 31.823 0.024 0.000 1.033 70 V HN 0.922 nan 8.190 nan 0.000 0.429 71 A N 1.772 124.591 122.820 -0.002 0.000 2.267 71 A HA 0.316 4.636 4.320 -0.000 0.000 0.213 71 A C 0.862 178.432 177.584 -0.023 0.000 1.192 71 A CA 0.428 52.457 52.037 -0.013 0.000 0.851 71 A CB 0.063 19.050 19.000 -0.021 0.000 0.881 71 A HN 0.647 nan 8.150 nan 0.000 0.494 72 K N 0.714 121.098 120.400 -0.026 0.000 2.992 72 K HA 0.226 4.546 4.320 -0.000 0.000 0.178 72 K C -2.555 174.031 176.600 -0.024 0.000 1.122 72 K CA -1.252 55.017 56.287 -0.031 0.000 0.926 72 K CB 1.360 33.831 32.500 -0.047 0.000 1.121 72 K HN 0.042 nan 8.250 nan 0.000 0.610 73 P HA 0.034 nan 4.420 nan 0.000 0.252 73 P C 0.840 178.133 177.300 -0.011 0.000 1.265 73 P CA 0.355 63.449 63.100 -0.010 0.000 0.775 73 P CB 0.406 32.101 31.700 -0.009 0.000 1.128 74 G N -0.010 108.781 108.800 -0.015 0.000 2.623 74 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.214 74 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.214 74 G C 1.218 176.110 174.900 -0.014 0.000 1.138 74 G CA 0.211 45.302 45.100 -0.014 0.000 0.794 74 G HN 0.230 nan 8.290 nan 0.000 0.535 75 V N 0.809 120.713 119.914 -0.017 0.000 3.644 75 V HA 0.009 4.129 4.120 -0.000 0.000 0.267 75 V C 2.597 178.687 176.094 -0.008 0.000 1.277 75 V CA 0.919 63.210 62.300 -0.015 0.000 1.096 75 V CB 0.667 32.476 31.823 -0.023 0.000 0.828 75 V HN 0.318 nan 8.190 nan 0.000 0.446 76 V N -1.229 118.681 119.914 -0.006 0.000 2.535 76 V HA 0.042 4.162 4.120 -0.000 0.000 0.246 76 V C 1.888 177.983 176.094 0.002 0.000 1.045 76 V CA 1.558 63.858 62.300 0.001 0.000 1.058 76 V CB -0.269 31.557 31.823 0.005 0.000 0.689 76 V HN 0.405 nan 8.190 nan 0.000 0.461 77 I N 0.836 121.405 120.570 -0.001 0.000 2.867 77 I HA 0.509 4.679 4.170 -0.000 0.000 0.265 77 I C 1.709 177.824 176.117 -0.002 0.000 1.162 77 I CA 0.813 62.112 61.300 -0.001 0.000 1.471 77 I CB -0.592 37.406 38.000 -0.003 0.000 1.123 77 I HN 0.603 nan 8.210 nan 0.000 0.440 78 G N 2.641 111.439 108.800 -0.004 0.000 2.498 78 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.245 78 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.245 78 G C 0.163 175.060 174.900 -0.004 0.000 1.204 78 G CA 0.063 45.161 45.100 -0.004 0.000 0.933 78 G HN 0.556 nan 8.290 nan 0.000 0.574 79 R N 0.716 121.213 120.500 -0.004 0.000 3.070 79 R HA 0.571 4.911 4.340 -0.000 0.000 0.252 79 R C 1.088 177.386 176.300 -0.003 0.000 1.370 79 R CA 0.446 56.544 56.100 -0.004 0.000 1.482 79 R CB 0.278 30.576 30.300 -0.003 0.000 1.220 79 R HN 2.511 nan 8.270 nan 0.000 0.622 80 G N 0.097 108.895 108.800 -0.003 0.000 2.238 80 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 80 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 80 G C 0.627 175.525 174.900 -0.003 0.000 0.996 80 G CA -0.395 44.703 45.100 -0.003 0.000 0.632 80 G HN 1.339 nan 8.290 nan 0.000 0.503 81 G N -0.547 108.252 108.800 -0.002 0.000 2.165 81 G HA2 0.048 4.008 3.960 -0.000 0.000 0.144 81 G HA3 0.048 4.008 3.960 -0.000 0.000 0.144 81 G C 0.350 175.249 174.900 -0.001 0.000 1.049 81 G CA 0.965 46.064 45.100 -0.002 0.000 0.741 81 G HN 0.656 nan 8.290 nan 0.000 0.493 82 E N -0.631 119.568 120.200 -0.001 0.000 2.201 82 E HA 0.116 4.466 4.350 -0.000 0.000 0.193 82 E C 2.308 178.908 176.600 0.001 0.000 0.957 82 E CA 0.550 56.950 56.400 -0.000 0.000 0.858 82 E CB 0.210 29.909 29.700 -0.001 0.000 0.816 82 E HN 0.258 nan 8.360 nan 0.000 0.475 83 R N 1.980 122.481 120.500 0.001 0.000 2.061 83 R HA -0.034 4.306 4.340 -0.000 0.000 0.230 83 R C 2.106 178.408 176.300 0.004 0.000 1.140 83 R CA 1.208 57.309 56.100 0.002 0.000 0.940 83 R CB -0.708 29.593 30.300 0.002 0.000 0.839 83 R HN 0.221 nan 8.270 nan 0.000 0.429 84 I N 0.244 120.816 120.570 0.003 0.000 2.850 84 I HA -0.173 3.997 4.170 -0.000 0.000 0.266 84 I C 1.586 177.705 176.117 0.004 0.000 1.257 84 I CA 1.008 62.311 61.300 0.005 0.000 1.465 84 I CB -0.023 37.979 38.000 0.004 0.000 1.091 84 I HN 0.135 nan 8.210 nan 0.000 0.467 85 R N 0.362 120.863 120.500 0.002 0.000 2.119 85 R HA -0.060 4.280 4.340 -0.000 0.000 0.222 85 R C 2.017 178.318 176.300 0.002 0.000 1.088 85 R CA 1.705 57.806 56.100 0.001 0.000 0.984 85 R CB -0.339 29.961 30.300 0.000 0.000 0.884 85 R HN 0.497 nan 8.270 nan 0.000 0.447 86 V N -2.015 117.901 119.914 0.002 0.000 3.608 86 V HA 0.171 4.291 4.120 -0.000 0.000 0.269 86 V C 1.323 177.419 176.094 0.004 0.000 1.245 86 V CA 0.780 63.082 62.300 0.003 0.000 1.138 86 V CB -0.140 31.685 31.823 0.003 0.000 0.841 86 V HN 0.136 nan 8.190 nan 0.000 0.451 87 L N -0.713 120.513 121.223 0.006 0.000 2.463 87 L HA 0.303 4.643 4.340 -0.000 0.000 0.219 87 L C 2.749 179.623 176.870 0.007 0.000 1.088 87 L CA 0.422 55.267 54.840 0.008 0.000 0.849 87 L CB -0.244 41.822 42.059 0.011 0.000 1.012 87 L HN 0.161 nan 8.230 nan 0.000 0.468 88 R N -0.044 120.458 120.500 0.005 0.000 2.200 88 R HA -0.099 4.241 4.340 -0.000 0.000 0.208 88 R C 1.965 178.265 176.300 0.000 0.000 1.033 88 R CA 0.554 56.656 56.100 0.003 0.000 1.000 88 R CB 0.169 30.470 30.300 0.002 0.000 0.906 88 R HN 0.178 nan 8.270 nan 0.000 0.462 89 E N 1.464 121.664 120.200 0.000 0.000 2.046 89 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 89 E C 1.596 178.195 176.600 -0.001 0.000 0.982 89 E CA 1.331 57.730 56.400 -0.001 0.000 0.800 89 E CB 0.069 29.769 29.700 -0.000 0.000 0.756 89 E HN 0.078 nan 8.360 nan 0.000 0.449 90 E N 0.581 120.782 120.200 0.002 0.000 2.058 90 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 90 E C 2.334 178.935 176.600 0.001 0.000 0.997 90 E CA 1.221 57.622 56.400 0.002 0.000 0.801 90 E CB -0.403 29.300 29.700 0.005 0.000 0.746 90 E HN 0.373 nan 8.360 nan 0.000 0.450 91 L N 0.304 121.528 121.223 0.001 0.000 2.012 91 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 91 L C 2.405 179.271 176.870 -0.006 0.000 1.073 91 L CA 1.431 56.271 54.840 -0.000 0.000 0.748 91 L CB -0.445 41.615 42.059 0.001 0.000 0.891 91 L HN 0.062 nan 8.230 nan 0.000 0.431 92 A N -0.913 121.902 122.820 -0.008 0.000 2.208 92 A HA -0.104 4.216 4.320 -0.000 0.000 0.209 92 A C 2.274 179.851 177.584 -0.011 0.000 1.161 92 A CA 0.591 52.620 52.037 -0.012 0.000 0.782 92 A CB -0.285 18.707 19.000 -0.013 0.000 0.816 92 A HN 0.292 nan 8.150 nan 0.000 0.477 93 K N 0.026 120.421 120.400 -0.007 0.000 2.148 93 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 93 K C 1.379 177.975 176.600 -0.007 0.000 1.050 93 K CA 1.720 58.003 56.287 -0.007 0.000 0.942 93 K CB -0.148 32.350 32.500 -0.003 0.000 0.724 93 K HN 0.512 nan 8.250 nan 0.000 0.446 94 L N -2.221 118.998 121.223 -0.007 0.000 2.609 94 L HA 0.312 4.652 4.340 -0.000 0.000 0.230 94 L C 0.159 177.021 176.870 -0.013 0.000 1.087 94 L CA -0.004 54.832 54.840 -0.008 0.000 0.874 94 L CB 0.073 42.130 42.059 -0.002 0.000 1.114 94 L HN -0.262 nan 8.230 nan 0.000 0.488 95 T N 1.283 115.827 114.554 -0.017 0.000 2.743 95 T HA 0.550 4.900 4.350 -0.000 0.000 0.292 95 T C 1.061 175.743 174.700 -0.031 0.000 0.972 95 T CA -0.077 62.007 62.100 -0.026 0.000 0.967 95 T CB 1.438 70.288 68.868 -0.030 0.000 0.926 95 T HN 0.317 nan 8.240 nan 0.000 0.459 96 G N 3.195 111.973 108.800 -0.037 0.000 3.295 96 G HA2 0.107 4.067 3.960 -0.000 0.000 0.231 96 G HA3 0.107 4.067 3.960 -0.000 0.000 0.231 96 G C 0.322 175.195 174.900 -0.044 0.000 1.277 96 G CA -0.042 45.035 45.100 -0.038 0.000 1.013 96 G HN 0.471 nan 8.290 nan 0.000 0.509 97 K N -0.004 120.368 120.400 -0.047 0.000 2.281 97 K HA 0.214 4.534 4.320 -0.000 0.000 0.242 97 K C -0.513 176.063 176.600 -0.041 0.000 0.971 97 K CA -0.926 55.329 56.287 -0.053 0.000 0.834 97 K CB 1.378 33.834 32.500 -0.073 0.000 1.181 97 K HN -0.062 nan 8.250 nan 0.000 0.435 98 N N 2.496 121.173 118.700 -0.039 0.000 2.549 98 N HA 0.034 4.774 4.740 -0.000 0.000 0.267 98 N C -0.727 174.766 175.510 -0.028 0.000 1.182 98 N CA -0.128 52.904 53.050 -0.029 0.000 1.019 98 N CB 0.370 38.842 38.487 -0.025 0.000 1.380 98 N HN 0.328 nan 8.380 nan 0.000 0.505 99 V N 1.883 121.782 119.914 -0.024 0.000 2.389 99 V HA 0.517 4.637 4.120 -0.000 0.000 0.264 99 V C 1.112 177.201 176.094 -0.009 0.000 1.049 99 V CA -1.048 61.240 62.300 -0.019 0.000 0.932 99 V CB 0.184 31.997 31.823 -0.017 0.000 1.011 99 V HN 0.478 nan 8.190 nan 0.000 0.475 100 A N 5.073 127.890 122.820 -0.005 0.000 2.404 100 A HA 0.774 5.094 4.320 -0.000 0.000 0.258 100 A C 0.282 177.871 177.584 0.008 0.000 1.644 100 A CA 0.005 52.043 52.037 0.001 0.000 0.847 100 A CB 0.089 19.092 19.000 0.004 0.000 1.473 100 A HN 1.677 nan 8.150 nan 0.000 0.602 101 L N -0.446 120.785 121.223 0.013 0.000 3.566 101 L HA 0.103 4.443 4.340 -0.000 0.000 0.216 101 L C -1.057 175.824 176.870 0.019 0.000 1.010 101 L CA -0.418 54.433 54.840 0.020 0.000 1.341 101 L CB -0.163 41.906 42.059 0.016 0.000 1.688 101 L HN 0.815 nan 8.230 nan 0.000 0.708 102 N N 1.259 119.973 118.700 0.023 0.000 2.347 102 N HA 0.642 5.382 4.740 -0.000 0.000 0.253 102 N C -0.881 174.639 175.510 0.017 0.000 1.274 102 N CA -0.358 52.700 53.050 0.014 0.000 0.941 102 N CB 2.141 40.634 38.487 0.010 0.000 1.200 102 N HN 0.139 nan 8.380 nan 0.000 0.514 103 V N 0.666 120.578 119.914 -0.004 0.000 2.789 103 V HA 0.135 4.255 4.120 -0.000 0.000 0.300 103 V C -0.559 175.504 176.094 -0.052 0.000 1.184 103 V CA -0.719 61.577 62.300 -0.008 0.000 0.930 103 V CB 2.122 33.948 31.823 0.005 0.000 1.041 103 V HN 0.557 nan 8.190 nan 0.000 0.430 104 Q N 1.995 121.735 119.800 -0.101 0.000 2.333 104 Q HA 0.639 4.979 4.340 -0.000 0.000 0.266 104 Q C -0.401 175.558 176.000 -0.068 0.000 1.053 104 Q CA -0.417 55.307 55.803 -0.132 0.000 0.890 104 Q CB 2.707 31.274 28.738 -0.285 0.000 1.337 104 Q HN 0.895 nan 8.270 nan 0.000 0.474 105 E N -0.910 119.255 120.200 -0.057 0.000 3.032 105 E HA 0.587 4.937 4.350 -0.000 0.000 0.229 105 E C -1.222 175.371 176.600 -0.012 0.000 0.857 105 E CA -0.696 55.689 56.400 -0.025 0.000 1.257 105 E CB 1.479 31.165 29.700 -0.024 0.000 1.676 105 E HN 0.243 nan 8.360 nan 0.000 0.480 106 V N 2.264 122.173 119.914 -0.008 0.000 2.498 106 V HA 0.061 4.181 4.120 -0.000 0.000 0.283 106 V C -0.456 175.633 176.094 -0.009 0.000 1.015 106 V CA -0.471 61.828 62.300 -0.001 0.000 0.867 106 V CB 1.277 33.102 31.823 0.004 0.000 1.025 106 V HN 0.586 nan 8.190 nan 0.000 0.441 107 Q N 2.201 121.995 119.800 -0.010 0.000 2.561 107 Q HA 0.081 4.421 4.340 -0.000 0.000 0.217 107 Q C 0.654 176.647 176.000 -0.012 0.000 0.980 107 Q CA 0.852 56.647 55.803 -0.013 0.000 0.927 107 Q CB -0.058 28.672 28.738 -0.014 0.000 0.980 107 Q HN 0.633 nan 8.270 nan 0.000 0.525 108 N N -1.504 117.190 118.700 -0.010 0.000 4.101 108 N HA 0.010 4.750 4.740 -0.000 0.000 0.182 108 N C -2.705 172.799 175.510 -0.010 0.000 1.306 108 N CA -0.533 52.510 53.050 -0.011 0.000 0.883 108 N CB 0.965 39.445 38.487 -0.012 0.000 1.686 108 N HN -0.196 nan 8.380 nan 0.000 0.801 109 P HA -0.003 nan 4.420 nan 0.000 0.236 109 P C -0.090 177.201 177.300 -0.016 0.000 1.172 109 P CA 0.760 63.851 63.100 -0.016 0.000 0.759 109 P CB 0.220 31.905 31.700 -0.025 0.000 0.843 110 N N -0.075 118.617 118.700 -0.013 0.000 2.546 110 N HA 0.234 4.974 4.740 -0.000 0.000 0.286 110 N C 0.746 176.254 175.510 -0.004 0.000 1.259 110 N CA -0.027 53.018 53.050 -0.009 0.000 0.939 110 N CB 0.420 38.901 38.487 -0.010 0.000 1.243 110 N HN 0.248 nan 8.380 nan 0.000 0.511 111 L N -1.573 119.648 121.223 -0.003 0.000 4.114 111 L HA 0.136 4.476 4.340 -0.000 0.000 0.398 111 L C 0.042 176.912 176.870 0.001 0.000 1.159 111 L CA 0.137 54.975 54.840 -0.003 0.000 1.399 111 L CB 0.635 42.687 42.059 -0.011 0.000 1.605 111 L HN -0.048 nan 8.230 nan 0.000 0.629 112 S N -0.008 115.692 115.700 0.001 0.000 2.442 112 S HA 0.618 5.088 4.470 -0.000 0.000 0.297 112 S C 0.960 175.559 174.600 -0.002 0.000 1.131 112 S CA 0.309 58.511 58.200 0.002 0.000 1.092 112 S CB 1.933 65.135 63.200 0.003 0.000 0.998 112 S HN 0.249 nan 8.310 nan 0.000 0.478 113 A N 6.921 129.740 122.820 -0.002 0.000 1.854 113 A HA 0.237 4.557 4.320 -0.000 0.000 0.214 113 A C -0.864 176.696 177.584 -0.041 0.000 1.192 113 A CA 0.699 52.731 52.037 -0.009 0.000 0.611 113 A CB -1.712 17.286 19.000 -0.004 0.000 0.832 113 A HN 0.689 nan 8.150 nan 0.000 0.442 114 P HA -0.076 nan 4.420 nan 0.000 0.234 114 P C 0.826 178.099 177.300 -0.044 0.000 1.162 114 P CA 0.842 63.898 63.100 -0.073 0.000 0.759 114 P CB -0.050 31.610 31.700 -0.067 0.000 0.813 115 L N -2.411 118.792 121.223 -0.033 0.000 2.347 115 L HA 0.014 4.354 4.340 -0.000 0.000 0.196 115 L C 2.148 179.000 176.870 -0.031 0.000 1.072 115 L CA 0.535 55.357 54.840 -0.031 0.000 0.817 115 L CB -0.996 41.046 42.059 -0.028 0.000 1.029 115 L HN -0.241 nan 8.230 nan 0.000 0.478 116 V N 0.856 120.758 119.914 -0.020 0.000 2.568 116 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 116 V C 2.738 178.825 176.094 -0.011 0.000 1.072 116 V CA 1.777 64.070 62.300 -0.013 0.000 1.084 116 V CB -1.151 30.676 31.823 0.006 0.000 0.676 116 V HN 0.444 nan 8.190 nan 0.000 0.469 117 A N -0.381 122.429 122.820 -0.017 0.000 1.855 117 A HA -0.240 4.080 4.320 -0.000 0.000 0.215 117 A C 2.233 179.796 177.584 -0.036 0.000 1.191 117 A CA 1.726 53.750 52.037 -0.021 0.000 0.613 117 A CB -0.494 18.473 19.000 -0.054 0.000 0.829 117 A HN 0.560 nan 8.150 nan 0.000 0.442 118 Q N -0.882 118.896 119.800 -0.037 0.000 2.096 118 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 118 Q C 2.322 178.310 176.000 -0.020 0.000 0.982 118 Q CA 1.668 57.465 55.803 -0.009 0.000 0.850 118 Q CB -0.225 28.539 28.738 0.044 0.000 0.901 118 Q HN 0.679 nan 8.270 nan 0.000 0.422 119 R N 0.361 120.837 120.500 -0.040 0.000 2.103 119 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 119 R C 2.152 178.411 176.300 -0.069 0.000 1.132 119 R CA 1.936 57.999 56.100 -0.062 0.000 0.925 119 R CB -0.512 29.754 30.300 -0.058 0.000 0.842 119 R HN 0.099 nan 8.270 nan 0.000 0.430 120 V N 1.159 121.045 119.914 -0.046 0.000 2.233 120 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 120 V C 2.539 178.616 176.094 -0.029 0.000 1.050 120 V CA 2.072 64.350 62.300 -0.036 0.000 1.010 120 V CB -1.013 30.810 31.823 -0.001 0.000 0.637 120 V HN 0.671 nan 8.190 nan 0.000 0.444 121 A N -0.495 122.313 122.820 -0.020 0.000 1.915 121 A HA -0.353 3.967 4.320 -0.000 0.000 0.220 121 A C 2.143 179.718 177.584 -0.015 0.000 1.198 121 A CA 2.505 54.530 52.037 -0.020 0.000 0.647 121 A CB -0.637 18.334 19.000 -0.050 0.000 0.825 121 A HN 0.690 nan 8.150 nan 0.000 0.456 122 E N -0.733 119.454 120.200 -0.022 0.000 2.051 122 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 122 E C 2.273 178.847 176.600 -0.043 0.000 0.991 122 E CA 1.251 57.640 56.400 -0.018 0.000 0.799 122 E CB -0.265 29.422 29.700 -0.021 0.000 0.748 122 E HN 0.758 nan 8.360 nan 0.000 0.449 123 Q N 0.085 119.810 119.800 -0.124 0.000 2.248 123 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 123 Q C 2.008 178.049 176.000 0.069 0.000 0.984 123 Q CA 0.921 56.597 55.803 -0.212 0.000 0.875 123 Q CB -0.087 28.443 28.738 -0.348 0.000 0.910 123 Q HN 0.233 nan 8.270 nan 0.000 0.433 124 I N 0.637 121.249 120.570 0.070 0.000 2.500 124 I HA -0.161 4.009 4.170 -0.000 0.000 0.252 124 I C 1.604 177.803 176.117 0.137 0.000 1.142 124 I CA 1.288 62.667 61.300 0.132 0.000 1.451 124 I CB -0.019 38.040 38.000 0.099 0.000 1.093 124 I HN 0.099 nan 8.210 nan 0.000 0.430 125 E N -0.081 120.164 120.200 0.075 0.000 2.427 125 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 125 E C 1.427 178.092 176.600 0.109 0.000 1.028 125 E CA 0.316 56.746 56.400 0.050 0.000 0.864 125 E CB 0.061 29.765 29.700 0.007 0.000 0.813 125 E HN 0.383 nan 8.360 nan 0.000 0.514 126 R N 0.582 121.187 120.500 0.175 0.000 2.466 126 R HA 0.203 4.543 4.340 -0.000 0.000 0.279 126 R C -0.316 176.184 176.300 0.334 0.000 0.976 126 R CA -0.210 56.045 56.100 0.257 0.000 1.081 126 R CB 0.342 30.824 30.300 0.304 0.000 1.215 126 R HN -0.106 nan 8.270 nan 0.000 0.546 127 R N -0.367 120.296 120.500 0.271 0.000 3.423 127 R HA -0.167 4.173 4.340 -0.000 0.000 0.271 127 R C -1.068 175.308 176.300 0.127 0.000 1.093 127 R CA 0.475 56.687 56.100 0.187 0.000 0.730 127 R CB -2.567 27.791 30.300 0.097 0.000 1.190 127 R HN 0.094 nan 8.270 nan 0.000 0.437 128 F N 0.122 120.106 119.950 0.057 0.000 2.403 128 F HA 0.598 5.125 4.527 -0.000 0.000 0.326 128 F C 1.297 177.120 175.800 0.039 0.000 1.081 128 F CA -0.737 57.287 58.000 0.040 0.000 1.041 128 F CB 0.864 39.885 39.000 0.035 0.000 1.234 128 F HN 0.178 nan 8.300 nan 0.000 0.503 129 A N 2.209 125.129 122.820 0.167 0.000 2.526 129 A HA 0.241 4.561 4.320 -0.000 0.000 0.267 129 A C 0.874 178.542 177.584 0.139 0.000 1.095 129 A CA -0.192 51.913 52.037 0.112 0.000 0.775 129 A CB -0.446 18.599 19.000 0.075 0.000 1.036 129 A HN 0.716 nan 8.150 nan 0.000 0.510 130 V N 4.024 124.006 119.914 0.113 0.000 2.548 130 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 130 V C 2.550 178.693 176.094 0.081 0.000 1.055 130 V CA 2.266 64.629 62.300 0.106 0.000 1.065 130 V CB -1.048 30.837 31.823 0.104 0.000 0.681 130 V HN 1.048 nan 8.190 nan 0.000 0.462 131 R N 1.008 121.550 120.500 0.070 0.000 2.066 131 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 131 R C 2.472 178.803 176.300 0.051 0.000 1.131 131 R CA 1.892 58.026 56.100 0.057 0.000 0.955 131 R CB -0.459 29.871 30.300 0.049 0.000 0.851 131 R HN 0.398 nan 8.270 nan 0.000 0.432 132 R N 0.031 120.568 120.500 0.060 0.000 2.092 132 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 132 R C 2.068 178.404 176.300 0.061 0.000 1.119 132 R CA 1.355 57.491 56.100 0.060 0.000 0.970 132 R CB -0.351 29.994 30.300 0.075 0.000 0.864 132 R HN 0.378 nan 8.270 nan 0.000 0.440 133 A N 1.287 124.154 122.820 0.077 0.000 1.940 133 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 133 A C 1.965 179.564 177.584 0.026 0.000 1.176 133 A CA 1.241 53.311 52.037 0.055 0.000 0.631 133 A CB -0.284 18.755 19.000 0.065 0.000 0.814 133 A HN 0.274 nan 8.150 nan 0.000 0.446 134 I N -0.679 119.907 120.570 0.027 0.000 2.296 134 I HA -0.075 4.095 4.170 -0.000 0.000 0.242 134 I C 2.221 178.330 176.117 -0.013 0.000 1.087 134 I CA 1.054 62.359 61.300 0.008 0.000 1.393 134 I CB -1.324 36.682 38.000 0.009 0.000 1.093 134 I HN 0.196 nan 8.210 nan 0.000 0.421 135 K N 0.800 121.194 120.400 -0.010 0.000 2.063 135 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 135 K C 2.057 178.650 176.600 -0.011 0.000 1.048 135 K CA 1.451 57.726 56.287 -0.020 0.000 0.928 135 K CB -0.226 32.271 32.500 -0.006 0.000 0.713 135 K HN 0.448 nan 8.250 nan 0.000 0.442 136 Q N -0.094 119.708 119.800 0.003 0.000 2.020 136 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 136 Q C 1.660 177.657 176.000 -0.004 0.000 0.974 136 Q CA 1.379 57.185 55.803 0.005 0.000 0.829 136 Q CB -0.053 28.696 28.738 0.019 0.000 0.894 136 Q HN 0.257 nan 8.270 nan 0.000 0.433 137 A N -0.153 122.663 122.820 -0.007 0.000 2.239 137 A HA 0.029 4.349 4.320 -0.000 0.000 0.209 137 A C 1.696 179.276 177.584 -0.007 0.000 1.171 137 A CA 0.566 52.596 52.037 -0.012 0.000 0.768 137 A CB 0.091 19.082 19.000 -0.016 0.000 0.790 137 A HN 0.307 nan 8.150 nan 0.000 0.478 138 V N -1.291 118.616 119.914 -0.012 0.000 2.922 138 V HA -0.076 4.043 4.120 -0.000 0.000 0.242 138 V C 2.388 178.475 176.094 -0.011 0.000 1.094 138 V CA 1.554 63.846 62.300 -0.014 0.000 1.106 138 V CB 0.214 32.013 31.823 -0.040 0.000 0.799 138 V HN 0.623 nan 8.190 nan 0.000 0.474 139 Q N 0.752 120.545 119.800 -0.012 0.000 2.364 139 Q HA -0.174 4.166 4.340 -0.000 0.000 0.209 139 Q C 2.071 178.069 176.000 -0.003 0.000 0.977 139 Q CA 1.684 57.483 55.803 -0.007 0.000 0.885 139 Q CB -0.361 28.374 28.738 -0.005 0.000 0.941 139 Q HN 0.551 nan 8.270 nan 0.000 0.464 140 R N -1.455 119.042 120.500 -0.005 0.000 2.100 140 R HA 0.037 4.377 4.340 -0.000 0.000 0.220 140 R C 1.606 177.904 176.300 -0.003 0.000 1.091 140 R CA 0.970 57.067 56.100 -0.005 0.000 0.986 140 R CB 0.194 30.488 30.300 -0.010 0.000 0.888 140 R HN 0.209 nan 8.270 nan 0.000 0.444 141 V N 0.857 120.772 119.914 0.001 0.000 2.809 141 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 141 V C 2.003 178.103 176.094 0.009 0.000 1.080 141 V CA 1.074 63.378 62.300 0.007 0.000 1.102 141 V CB -0.030 31.803 31.823 0.018 0.000 0.705 141 V HN 0.327 nan 8.190 nan 0.000 0.475 142 M N -0.960 118.645 119.600 0.008 0.000 2.552 142 M HA 0.078 4.558 4.480 -0.000 0.000 0.264 142 M C 2.068 178.372 176.300 0.007 0.000 1.159 142 M CA 0.847 56.154 55.300 0.011 0.000 1.176 142 M CB -0.908 31.699 32.600 0.011 0.000 1.327 142 M HN 0.347 nan 8.290 nan 0.000 0.481 143 E N 1.402 121.604 120.200 0.003 0.000 2.130 143 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 143 E C 0.336 176.937 176.600 0.000 0.000 0.998 143 E CA 1.435 57.836 56.400 0.002 0.000 0.806 143 E CB 0.170 29.870 29.700 0.000 0.000 0.738 143 E HN 0.411 nan 8.360 nan 0.000 0.459 144 S N -0.209 115.490 115.700 -0.001 0.000 3.700 144 S HA 0.436 4.906 4.470 -0.000 0.000 0.192 144 S C 0.191 174.788 174.600 -0.005 0.000 1.430 144 S CA -0.127 58.071 58.200 -0.004 0.000 0.999 144 S CB 0.526 63.723 63.200 -0.006 0.000 1.411 144 S HN 0.382 nan 8.310 nan 0.000 0.491 145 G N 0.927 109.725 108.800 -0.004 0.000 2.330 145 G HA2 0.280 4.240 3.960 -0.000 0.000 0.239 145 G HA3 0.280 4.240 3.960 -0.000 0.000 0.239 145 G C 0.021 174.914 174.900 -0.013 0.000 0.818 145 G CA -0.151 44.944 45.100 -0.009 0.000 1.189 145 G HN 1.773 nan 8.290 nan 0.000 0.337 146 A N 1.920 124.738 122.820 -0.003 0.000 2.604 146 A HA 0.845 5.165 4.320 -0.000 0.000 0.295 146 A C 0.543 178.147 177.584 0.034 0.000 1.067 146 A CA -0.059 51.978 52.037 0.000 0.000 0.683 146 A CB 1.015 20.025 19.000 0.017 0.000 1.281 146 A HN 0.480 nan 8.150 nan 0.000 0.407 147 K N 0.112 120.549 120.400 0.061 0.000 2.334 147 K HA 0.368 4.688 4.320 -0.000 0.000 0.195 147 K C 0.704 177.472 176.600 0.279 0.000 1.045 147 K CA 0.881 57.280 56.287 0.185 0.000 1.004 147 K CB 0.814 33.478 32.500 0.273 0.000 0.837 147 K HN 0.968 nan 8.250 nan 0.000 0.510 148 G N 0.203 109.172 108.800 0.281 0.000 2.667 148 G HA2 0.623 4.583 3.960 -0.000 0.000 0.294 148 G HA3 0.623 4.583 3.960 -0.000 0.000 0.294 148 G C -1.974 173.030 174.900 0.173 0.000 1.467 148 G CA -0.465 44.769 45.100 0.223 0.000 0.852 148 G HN 0.088 nan 8.290 nan 0.000 0.521 149 A N 0.813 123.690 122.820 0.095 0.000 2.547 149 A HA 0.909 5.229 4.320 -0.000 0.000 0.297 149 A C -0.992 176.597 177.584 0.009 0.000 1.056 149 A CA -0.719 51.365 52.037 0.079 0.000 0.688 149 A CB 2.244 21.274 19.000 0.050 0.000 1.282 149 A HN 0.994 nan 8.150 nan 0.000 0.400 150 K N 1.682 122.107 120.400 0.041 0.000 2.588 150 K HA 0.606 4.926 4.320 -0.000 0.000 0.250 150 K C -2.054 174.556 176.600 0.015 0.000 0.972 150 K CA -0.384 55.853 56.287 -0.082 0.000 0.821 150 K CB 2.055 34.462 32.500 -0.155 0.000 1.249 150 K HN 0.549 nan 8.250 nan 0.000 0.442 151 V N 5.639 125.506 119.914 -0.078 0.000 2.540 151 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 151 V C -0.336 175.764 176.094 0.011 0.000 1.035 151 V CA -0.777 61.544 62.300 0.034 0.000 0.873 151 V CB 1.744 33.581 31.823 0.024 0.000 0.992 151 V HN 0.696 nan 8.190 nan 0.000 0.428 152 I N 4.809 125.458 120.570 0.131 0.000 2.410 152 I HA 0.437 4.607 4.170 -0.000 0.000 0.286 152 I C -0.608 175.611 176.117 0.170 0.000 1.009 152 I CA -0.658 60.736 61.300 0.157 0.000 1.111 152 I CB 1.999 40.113 38.000 0.191 0.000 1.262 152 I HN 0.307 nan 8.210 nan 0.000 0.443 153 V N 5.260 125.261 119.914 0.145 0.000 2.539 153 V HA 0.340 4.460 4.120 -0.000 0.000 0.292 153 V C 0.722 176.896 176.094 0.134 0.000 1.045 153 V CA -0.423 61.959 62.300 0.137 0.000 0.945 153 V CB 1.553 33.445 31.823 0.115 0.000 0.993 153 V HN 0.926 nan 8.190 nan 0.000 0.464 154 S N 3.815 119.595 115.700 0.133 0.000 2.207 154 S HA 0.519 4.989 4.470 -0.000 0.000 0.226 154 S C 0.523 175.184 174.600 0.101 0.000 1.286 154 S CA 0.186 58.456 58.200 0.116 0.000 1.004 154 S CB 0.080 63.353 63.200 0.122 0.000 0.907 154 S HN 1.141 nan 8.310 nan 0.000 0.443 155 G N -2.502 106.354 108.800 0.093 0.000 2.597 155 G HA2 0.579 4.539 3.960 -0.000 0.000 0.317 155 G HA3 0.579 4.539 3.960 -0.000 0.000 0.317 155 G C -0.204 174.761 174.900 0.109 0.000 1.230 155 G CA -0.954 44.198 45.100 0.086 0.000 0.996 155 G HN 0.622 nan 8.290 nan 0.000 0.490 156 R N -1.779 118.783 120.500 0.103 0.000 3.584 156 R HA -0.156 4.184 4.340 -0.000 0.000 0.488 156 R C 0.591 176.971 176.300 0.134 0.000 0.869 156 R CA 0.487 56.668 56.100 0.136 0.000 1.325 156 R CB -1.961 28.466 30.300 0.212 0.000 2.015 156 R HN 0.591 nan 8.270 nan 0.000 0.489 157 I N 1.882 122.520 120.570 0.114 0.000 3.015 157 I HA -0.186 3.984 4.170 -0.000 0.000 0.309 157 I C 1.648 177.780 176.117 0.025 0.000 1.229 157 I CA 2.112 63.472 61.300 0.100 0.000 1.430 157 I CB -0.058 37.992 38.000 0.084 0.000 1.347 157 I HN 0.590 nan 8.210 nan 0.000 0.544 158 G N 4.370 113.165 108.800 -0.008 0.000 2.162 158 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 158 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 158 G C 1.000 175.688 174.900 -0.352 0.000 0.976 158 G CA 0.230 45.254 45.100 -0.127 0.000 0.655 158 G HN 1.650 nan 8.290 nan 0.000 0.533 159 G N -0.877 107.597 108.800 -0.544 0.000 2.253 159 G HA2 0.152 4.111 3.960 -0.000 0.000 0.251 159 G HA3 0.152 4.111 3.960 -0.000 0.000 0.251 159 G C 1.163 175.928 174.900 -0.225 0.000 0.998 159 G CA 1.215 45.874 45.100 -0.735 0.000 0.621 159 G HN 2.368 nan 8.290 nan 0.000 0.524 160 A N 0.493 123.234 122.820 -0.133 0.000 2.598 160 A HA 0.401 4.721 4.320 -0.000 0.000 0.239 160 A C 1.198 178.774 177.584 -0.013 0.000 1.032 160 A CA 1.672 53.675 52.037 -0.056 0.000 0.760 160 A CB 0.030 19.011 19.000 -0.032 0.000 0.946 160 A HN 0.719 nan 8.150 nan 0.000 0.512 161 E N 0.808 121.005 120.200 -0.006 0.000 2.160 161 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 161 E C 0.823 177.435 176.600 0.020 0.000 0.991 161 E CA 1.200 57.609 56.400 0.014 0.000 0.810 161 E CB 0.068 29.773 29.700 0.009 0.000 0.742 161 E HN 0.747 nan 8.360 nan 0.000 0.466 162 Q N 0.561 120.368 119.800 0.012 0.000 2.286 162 Q HA 0.203 4.543 4.340 -0.000 0.000 0.265 162 Q C -1.306 174.709 176.000 0.026 0.000 1.080 162 Q CA -0.014 55.798 55.803 0.016 0.000 0.906 162 Q CB 1.071 29.814 28.738 0.009 0.000 1.227 162 Q HN 0.207 nan 8.270 nan 0.000 0.409 163 A N 5.888 128.726 122.820 0.031 0.000 2.438 163 A HA 0.346 4.666 4.320 -0.000 0.000 0.280 163 A C -0.101 177.504 177.584 0.036 0.000 1.160 163 A CA -0.203 51.859 52.037 0.042 0.000 0.821 163 A CB 0.129 19.154 19.000 0.042 0.000 1.101 163 A HN 0.877 nan 8.150 nan 0.000 0.515 164 R N 0.597 121.123 120.500 0.044 0.000 2.748 164 R HA 0.751 5.091 4.340 -0.000 0.000 0.220 164 R C -0.377 175.954 176.300 0.052 0.000 1.404 164 R CA -0.346 55.778 56.100 0.041 0.000 1.039 164 R CB 0.781 31.105 30.300 0.041 0.000 1.904 164 R HN 0.587 nan 8.270 nan 0.000 0.529 165 T N 0.702 115.290 114.554 0.057 0.000 3.422 165 T HA 0.131 4.481 4.350 -0.000 0.000 0.327 165 T C -1.575 173.192 174.700 0.112 0.000 0.840 165 T CA -0.542 61.603 62.100 0.076 0.000 1.126 165 T CB 0.664 69.561 68.868 0.049 0.000 1.008 165 T HN 0.389 nan 8.240 nan 0.000 0.485 166 E N 2.959 123.237 120.200 0.130 0.000 2.313 166 E HA 0.571 4.920 4.350 -0.000 0.000 0.276 166 E C -1.347 175.391 176.600 0.230 0.000 1.031 166 E CA -0.327 56.168 56.400 0.158 0.000 0.857 166 E CB 0.679 30.449 29.700 0.116 0.000 1.040 166 E HN 0.646 nan 8.360 nan 0.000 0.408 167 W N 3.853 125.159 121.300 0.009 0.000 3.042 167 W HA 0.665 5.325 4.660 -0.000 0.000 0.337 167 W C -1.823 174.693 176.519 -0.005 0.000 1.086 167 W CA -0.411 56.930 57.345 -0.007 0.000 1.236 167 W CB 1.181 30.626 29.460 -0.026 0.000 1.381 167 W HN 0.594 nan 8.180 nan 0.000 0.472 168 A N 4.026 126.469 122.820 -0.629 0.000 2.513 168 A HA 0.939 5.259 4.320 -0.000 0.000 0.296 168 A C -1.577 175.587 177.584 -0.699 0.000 1.052 168 A CA -0.059 51.594 52.037 -0.640 0.000 0.714 168 A CB 0.943 19.795 19.000 -0.247 0.000 1.279 168 A HN 1.571 nan 8.150 nan 0.000 0.397 169 A N 1.228 123.628 122.820 -0.700 0.000 2.588 169 A HA 0.962 5.282 4.320 -0.000 0.000 0.290 169 A C -0.825 176.605 177.584 -0.257 0.000 1.136 169 A CA -0.346 51.422 52.037 -0.448 0.000 0.681 169 A CB 1.640 20.331 19.000 -0.515 0.000 1.282 169 A HN 1.261 nan 8.150 nan 0.000 0.421 170 Q N -1.336 118.380 119.800 -0.140 0.000 2.687 170 Q HA 0.497 4.837 4.340 -0.000 0.000 0.295 170 Q C 0.394 176.382 176.000 -0.020 0.000 0.920 170 Q CA 0.268 56.029 55.803 -0.069 0.000 0.766 170 Q CB 1.691 30.400 28.738 -0.048 0.000 1.467 170 Q HN 2.679 nan 8.270 nan 0.000 0.415 171 G N 1.416 110.217 108.800 0.001 0.000 2.565 171 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.295 171 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.295 171 G C -0.771 174.132 174.900 0.005 0.000 1.165 171 G CA 0.354 45.472 45.100 0.030 0.000 0.977 171 G HN 0.608 nan 8.290 nan 0.000 0.546 172 R N -1.157 119.342 120.500 -0.002 0.000 2.673 172 R HA 0.604 4.944 4.340 -0.000 0.000 0.281 172 R C -1.436 174.751 176.300 -0.188 0.000 0.991 172 R CA -0.669 55.363 56.100 -0.113 0.000 0.896 172 R CB 2.763 32.950 30.300 -0.188 0.000 1.201 172 R HN 0.587 nan 8.270 nan 0.000 0.457 173 V N 2.770 122.575 119.914 -0.182 0.000 2.558 173 V HA 0.225 4.345 4.120 -0.000 0.000 0.261 173 V C -2.427 173.575 176.094 -0.153 0.000 0.958 173 V CA -1.448 60.761 62.300 -0.151 0.000 0.852 173 V CB 1.290 33.109 31.823 -0.007 0.000 1.067 173 V HN 0.654 nan 8.190 nan 0.000 0.468 174 P HA 0.351 nan 4.420 nan 0.000 0.274 174 P C 0.483 177.776 177.300 -0.011 0.000 1.291 174 P CA 0.051 63.068 63.100 -0.138 0.000 0.815 174 P CB 0.792 32.391 31.700 -0.168 0.000 0.897 175 L N 1.699 122.916 121.223 -0.009 0.000 2.607 175 L HA 0.151 4.491 4.340 -0.000 0.000 0.228 175 L C 1.332 178.358 176.870 0.260 0.000 1.123 175 L CA 0.377 55.281 54.840 0.106 0.000 0.890 175 L CB -0.474 41.613 42.059 0.047 0.000 1.103 175 L HN 0.549 nan 8.230 nan 0.000 0.468 176 H N -1.598 117.529 119.070 0.095 0.000 2.652 176 H HA 0.206 4.762 4.556 -0.000 0.000 0.274 176 H C 0.087 175.556 175.328 0.236 0.000 1.021 176 H CA -0.360 55.776 56.048 0.147 0.000 1.187 176 H CB 0.795 30.588 29.762 0.051 0.000 1.505 176 H HN 0.085 nan 8.280 nan 0.000 0.530 177 T N 1.968 116.694 114.554 0.287 0.000 2.837 177 T HA 0.073 4.423 4.350 -0.000 0.000 0.285 177 T C 1.054 175.843 174.700 0.149 0.000 0.984 177 T CA -0.499 61.707 62.100 0.176 0.000 1.049 177 T CB 1.783 70.707 68.868 0.094 0.000 0.947 177 T HN 0.092 nan 8.240 nan 0.000 0.472 178 L N 2.642 123.892 121.223 0.045 0.000 2.202 178 L HA 0.105 4.445 4.340 -0.000 0.000 0.205 178 L C 2.159 179.027 176.870 -0.003 0.000 1.083 178 L CA 1.376 56.175 54.840 -0.069 0.000 0.790 178 L CB -0.799 41.160 42.059 -0.166 0.000 0.942 178 L HN 0.685 nan 8.230 nan 0.000 0.452 179 R N -0.067 120.457 120.500 0.040 0.000 3.385 179 R HA 0.268 4.607 4.340 -0.000 0.000 0.236 179 R C 1.231 177.624 176.300 0.154 0.000 1.663 179 R CA 0.587 56.729 56.100 0.070 0.000 1.444 179 R CB -0.439 29.900 30.300 0.065 0.000 1.218 179 R HN 0.104 nan 8.270 nan 0.000 0.575 180 A N 1.763 124.690 122.820 0.178 0.000 1.871 180 A HA -0.087 4.232 4.320 -0.000 0.000 0.211 180 A C 1.026 178.787 177.584 0.296 0.000 1.207 180 A CA 0.563 52.810 52.037 0.349 0.000 0.620 180 A CB -0.149 19.019 19.000 0.279 0.000 0.860 180 A HN 0.618 nan 8.150 nan 0.000 0.450 181 N N -0.796 117.989 118.700 0.141 0.000 2.727 181 N HA -0.143 4.597 4.740 -0.000 0.000 0.251 181 N C -0.856 174.697 175.510 0.072 0.000 1.040 181 N CA 0.629 53.713 53.050 0.056 0.000 0.712 181 N CB -1.775 36.702 38.487 -0.017 0.000 0.912 181 N HN 0.470 nan 8.380 nan 0.000 0.545 182 I N 0.300 120.969 120.570 0.164 0.000 2.307 182 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 182 I C 0.573 176.770 176.117 0.133 0.000 1.021 182 I CA -0.926 60.495 61.300 0.203 0.000 1.224 182 I CB 0.941 39.132 38.000 0.317 0.000 1.376 182 I HN 0.193 nan 8.210 nan 0.000 0.470 183 D N 5.801 126.261 120.400 0.100 0.000 2.414 183 D HA 0.081 4.721 4.640 -0.000 0.000 0.242 183 D C -1.222 175.151 176.300 0.122 0.000 1.129 183 D CA 0.639 54.689 54.000 0.083 0.000 0.885 183 D CB 0.678 41.506 40.800 0.046 0.000 1.198 183 D HN 0.341 nan 8.370 nan 0.000 0.437 184 Y N 1.333 121.600 120.300 -0.055 0.000 2.504 184 Y HA 0.590 5.140 4.550 -0.000 0.000 0.344 184 Y C -0.676 175.210 175.900 -0.024 0.000 1.023 184 Y CA -0.631 57.401 58.100 -0.113 0.000 1.020 184 Y CB 1.965 40.306 38.460 -0.197 0.000 1.282 184 Y HN 0.409 nan 8.280 nan 0.000 0.454 185 G N 3.955 112.334 108.800 -0.701 0.000 2.746 185 G HA2 0.452 4.412 3.960 -0.000 0.000 0.297 185 G HA3 0.452 4.412 3.960 -0.000 0.000 0.297 185 G C -2.649 171.953 174.900 -0.497 0.000 1.426 185 G CA -0.753 44.029 45.100 -0.530 0.000 0.989 185 G HN 0.592 nan 8.290 nan 0.000 0.520 186 F N 2.889 122.559 119.950 -0.465 0.000 2.366 186 F HA 0.773 5.300 4.527 -0.000 0.000 0.366 186 F C 0.106 175.836 175.800 -0.116 0.000 1.096 186 F CA -1.315 56.529 58.000 -0.260 0.000 1.060 186 F CB 1.026 39.912 39.000 -0.189 0.000 1.282 186 F HN 0.691 nan 8.300 nan 0.000 0.450 187 A N 5.898 128.416 122.820 -0.502 0.000 2.282 187 A HA 0.708 5.027 4.320 -0.000 0.000 0.319 187 A C -0.585 176.600 177.584 -0.664 0.000 1.121 187 A CA -0.614 51.108 52.037 -0.525 0.000 0.836 187 A CB 0.809 19.680 19.000 -0.214 0.000 1.146 187 A HN 0.786 nan 8.150 nan 0.000 0.494 188 L N 0.281 121.203 121.223 -0.501 0.000 2.644 188 L HA 0.900 5.240 4.340 -0.000 0.000 0.187 188 L C 0.768 177.548 176.870 -0.149 0.000 1.767 188 L CA 0.864 55.506 54.840 -0.330 0.000 3.065 188 L CB -0.335 41.556 42.059 -0.280 0.000 2.923 188 L HN 1.336 nan 8.230 nan 0.000 0.799 189 A N -0.440 122.308 122.820 -0.119 0.000 2.592 189 A HA 0.383 4.703 4.320 -0.000 0.000 0.298 189 A C -0.724 176.802 177.584 -0.096 0.000 0.885 189 A CA -0.588 51.397 52.037 -0.087 0.000 0.663 189 A CB 0.211 19.179 19.000 -0.053 0.000 1.182 189 A HN 0.556 nan 8.150 nan 0.000 0.377 190 R N 1.219 121.651 120.500 -0.113 0.000 2.635 190 R HA 0.248 4.588 4.340 -0.000 0.000 0.393 190 R C 0.370 176.569 176.300 -0.169 0.000 1.070 190 R CA 0.304 56.331 56.100 -0.121 0.000 1.118 190 R CB 0.927 31.171 30.300 -0.093 0.000 1.341 190 R HN 1.063 nan 8.270 nan 0.000 0.628 191 T N -2.180 112.204 114.554 -0.283 0.000 2.716 191 T HA -0.058 4.292 4.350 -0.000 0.000 0.335 191 T C 1.467 175.937 174.700 -0.385 0.000 1.081 191 T CA 0.237 62.066 62.100 -0.452 0.000 1.073 191 T CB 0.735 68.951 68.868 -1.086 0.000 0.993 191 T HN 0.060 nan 8.240 nan 0.000 0.547 192 T N 0.157 114.542 114.554 -0.281 0.000 2.962 192 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 192 T C 0.666 175.353 174.700 -0.021 0.000 1.088 192 T CA 1.215 63.270 62.100 -0.075 0.000 1.127 192 T CB -0.636 68.266 68.868 0.057 0.000 0.883 192 T HN 0.847 nan 8.240 nan 0.000 0.493 193 Y N 0.681 120.993 120.300 0.020 0.000 2.883 193 Y HA 0.639 5.189 4.550 -0.000 0.000 0.385 193 Y C 0.875 176.788 175.900 0.022 0.000 1.067 193 Y CA -0.961 57.151 58.100 0.020 0.000 1.682 193 Y CB -0.548 37.924 38.460 0.021 0.000 1.606 193 Y HN 0.191 nan 8.280 nan 0.000 0.508 194 G N -0.330 108.450 108.800 -0.033 0.000 2.512 194 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.210 194 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.210 194 G C -1.635 173.216 174.900 -0.081 0.000 1.295 194 G CA -0.594 44.495 45.100 -0.018 0.000 0.934 194 G HN 0.474 nan 8.290 nan 0.000 0.554 195 V N 1.433 121.331 119.914 -0.027 0.000 2.531 195 V HA 0.621 4.741 4.120 -0.000 0.000 0.301 195 V C 0.546 176.650 176.094 0.017 0.000 1.034 195 V CA -0.908 61.375 62.300 -0.028 0.000 0.865 195 V CB 1.423 33.243 31.823 -0.004 0.000 0.995 195 V HN 0.765 nan 8.190 nan 0.000 0.424 196 L N 2.910 124.139 121.223 0.011 0.000 2.657 196 L HA 0.885 5.225 4.340 -0.000 0.000 0.240 196 L C 0.732 177.665 176.870 0.104 0.000 1.151 196 L CA 0.056 54.935 54.840 0.064 0.000 0.831 196 L CB 1.429 43.524 42.059 0.060 0.000 1.539 196 L HN 0.809 nan 8.230 nan 0.000 0.511 197 G N -0.789 108.102 108.800 0.151 0.000 2.732 197 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 197 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 197 G C -1.977 173.080 174.900 0.263 0.000 1.448 197 G CA -0.256 45.015 45.100 0.285 0.000 0.911 197 G HN 0.263 nan 8.290 nan 0.000 0.528 198 V N 0.799 120.894 119.914 0.301 0.000 2.569 198 V HA 0.549 4.669 4.120 -0.000 0.000 0.301 198 V C -0.319 175.987 176.094 0.354 0.000 1.044 198 V CA -1.131 61.310 62.300 0.234 0.000 0.874 198 V CB 1.700 33.577 31.823 0.090 0.000 1.002 198 V HN 0.712 nan 8.190 nan 0.000 0.424 199 K N 2.714 123.326 120.400 0.354 0.000 2.182 199 K HA 0.875 5.195 4.320 -0.000 0.000 0.262 199 K C -0.409 176.435 176.600 0.407 0.000 0.957 199 K CA -0.458 56.103 56.287 0.456 0.000 0.842 199 K CB 2.373 35.255 32.500 0.637 0.000 1.099 199 K HN 0.895 nan 8.250 nan 0.000 0.438 200 A N 2.844 125.862 122.820 0.330 0.000 2.343 200 A HA 0.570 4.890 4.320 -0.000 0.000 0.316 200 A C -1.662 176.104 177.584 0.304 0.000 1.104 200 A CA -0.589 51.615 52.037 0.277 0.000 0.768 200 A CB 0.497 19.556 19.000 0.098 0.000 1.213 200 A HN 0.678 nan 8.150 nan 0.000 0.456 201 Y N 2.542 122.953 120.300 0.185 0.000 2.594 201 Y HA 0.400 4.950 4.550 -0.000 0.000 0.338 201 Y C -0.302 175.683 175.900 0.141 0.000 1.019 201 Y CA -0.582 57.629 58.100 0.186 0.000 1.306 201 Y CB 1.187 39.725 38.460 0.129 0.000 1.094 201 Y HN 0.540 nan 8.280 nan 0.000 0.534 202 I N 4.161 124.866 120.570 0.225 0.000 2.307 202 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 202 I C -0.336 175.900 176.117 0.198 0.000 1.054 202 I CA -0.732 60.673 61.300 0.174 0.000 1.218 202 I CB 0.382 38.439 38.000 0.095 0.000 1.398 202 I HN 0.340 nan 8.210 nan 0.000 0.475 203 F N 7.200 127.202 119.950 0.087 0.000 2.495 203 F HA 0.331 4.858 4.527 -0.000 0.000 0.365 203 F C -0.098 175.731 175.800 0.049 0.000 1.090 203 F CA 0.234 58.276 58.000 0.070 0.000 1.235 203 F CB 0.583 39.623 39.000 0.066 0.000 1.119 203 F HN 0.310 nan 8.300 nan 0.000 0.562 204 L N 3.608 124.400 121.223 -0.718 0.000 2.615 204 L HA 0.548 4.888 4.340 -0.000 0.000 0.206 204 L C 0.949 177.267 176.870 -0.920 0.000 1.581 204 L CA -0.512 53.963 54.840 -0.607 0.000 3.015 204 L CB -0.565 41.326 42.059 -0.279 0.000 2.814 204 L HN 0.655 nan 8.230 nan 0.000 0.914 205 G N -0.349 108.144 108.800 -0.513 0.000 2.377 205 G HA2 0.325 4.285 3.960 -0.000 0.000 0.299 205 G HA3 0.325 4.285 3.960 -0.000 0.000 0.299 205 G C -0.535 174.222 174.900 -0.238 0.000 1.150 205 G CA -0.246 44.650 45.100 -0.339 0.000 0.847 205 G HN 0.361 nan 8.290 nan 0.000 0.501 206 E N 0.148 120.329 120.200 -0.032 0.000 4.068 206 E HA 0.142 4.492 4.350 -0.000 0.000 0.355 206 E C 0.788 177.435 176.600 0.079 0.000 1.511 206 E CA -0.256 56.242 56.400 0.164 0.000 1.957 206 E CB 0.297 30.131 29.700 0.223 0.000 1.345 206 E HN 0.321 nan 8.360 nan 0.000 0.796 207 V N -0.883 119.082 119.914 0.085 0.000 5.451 207 V HA -0.235 3.885 4.120 -0.000 0.000 0.205 207 V C 0.378 176.490 176.094 0.030 0.000 0.716 207 V CA 1.577 63.907 62.300 0.050 0.000 0.575 207 V CB -2.858 28.987 31.823 0.037 0.000 0.225 207 V HN 0.533 nan 8.190 nan 0.000 0.491 208 I N 0.000 120.590 120.570 0.033 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494