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 2vqf_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 0.000 174.895 174.900 -0.009 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 N N -0.904 117.787 118.700 -0.014 0.000 3.614 3 N HA 0.578 5.318 4.740 -0.000 0.000 0.341 3 N C -1.026 174.455 175.510 -0.049 0.000 1.567 3 N CA -0.353 52.676 53.050 -0.034 0.000 0.641 3 N CB 0.122 38.585 38.487 -0.039 0.000 2.734 3 N HN 0.880 nan 8.380 nan 0.000 0.604 4 K N -0.376 119.972 120.400 -0.085 0.000 5.060 4 K HA -0.070 4.250 4.320 -0.000 0.000 0.853 4 K C -1.225 175.291 176.600 -0.139 0.000 2.146 4 K CA 0.125 56.339 56.287 -0.123 0.000 1.596 4 K CB -1.333 31.127 32.500 -0.066 0.000 2.929 4 K HN 0.562 nan 8.250 nan 0.000 0.155 5 I N 0.550 120.992 120.570 -0.212 0.000 2.474 5 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 5 I C 0.946 177.007 176.117 -0.094 0.000 1.048 5 I CA -0.274 60.931 61.300 -0.158 0.000 1.383 5 I CB 0.548 38.414 38.000 -0.222 0.000 1.412 5 I HN 0.495 nan 8.210 nan 0.000 0.531 6 H N 8.031 126.984 119.070 -0.196 0.000 3.257 6 H HA 0.005 4.561 4.556 0.000 0.000 0.256 6 H C -1.357 173.837 175.328 -0.223 0.000 0.885 6 H CA -0.802 55.051 56.048 -0.325 0.000 1.406 6 H CB 0.690 30.266 29.762 -0.310 0.000 1.506 6 H HN 0.526 nan 8.280 nan 0.000 0.527 7 P HA -0.276 nan 4.420 nan 0.000 0.218 7 P C 1.163 178.554 177.300 0.152 0.000 1.147 7 P CA 1.478 64.639 63.100 0.103 0.000 0.827 7 P CB 0.283 32.034 31.700 0.084 0.000 0.778 8 I N -0.236 120.476 120.570 0.237 0.000 2.188 8 I HA -0.073 4.097 4.170 -0.000 0.000 0.237 8 I C 2.870 178.928 176.117 -0.098 0.000 1.073 8 I CA 1.522 62.856 61.300 0.056 0.000 1.359 8 I CB -1.558 36.460 38.000 0.030 0.000 1.083 8 I HN -0.039 nan 8.210 nan 0.000 0.412 9 G N 1.005 109.695 108.800 -0.184 0.000 2.503 9 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.221 9 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.221 9 G C 1.565 176.428 174.900 -0.061 0.000 1.131 9 G CA 0.717 45.701 45.100 -0.193 0.000 0.756 9 G HN 0.339 nan 8.290 nan 0.000 0.572 10 F N 0.653 120.530 119.950 -0.121 0.000 2.699 10 F HA 0.259 4.786 4.527 -0.000 0.000 0.298 10 F C 2.283 178.022 175.800 -0.102 0.000 1.154 10 F CA 0.400 58.340 58.000 -0.099 0.000 1.457 10 F CB 0.190 39.141 39.000 -0.082 0.000 1.106 10 F HN 0.042 nan 8.300 nan 0.000 0.585 11 R N -1.162 119.192 120.500 -0.243 0.000 2.487 11 R HA 0.238 4.578 4.340 -0.000 0.000 0.272 11 R C 1.976 178.077 176.300 -0.331 0.000 0.928 11 R CA -0.025 55.880 56.100 -0.324 0.000 1.077 11 R CB 0.091 30.273 30.300 -0.197 0.000 1.265 11 R HN 0.249 nan 8.270 nan 0.000 0.537 12 L N -0.009 120.968 121.223 -0.409 0.000 2.171 12 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 12 L C 2.156 178.631 176.870 -0.657 0.000 1.084 12 L CA 1.808 56.215 54.840 -0.723 0.000 0.771 12 L CB -0.681 40.837 42.059 -0.901 0.000 0.890 12 L HN 0.406 nan 8.230 nan 0.000 0.437 13 G N -0.008 108.581 108.800 -0.350 0.000 2.575 13 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 13 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 13 G C 1.000 175.825 174.900 -0.125 0.000 1.262 13 G CA 0.474 45.480 45.100 -0.157 0.000 0.807 13 G HN 0.044 nan 8.290 nan 0.000 0.567 14 I N 0.449 120.929 120.570 -0.150 0.000 4.088 14 I HA 0.149 4.319 4.170 -0.000 0.000 0.239 14 I C 1.726 177.776 176.117 -0.112 0.000 1.479 14 I CA 0.615 61.855 61.300 -0.100 0.000 0.897 14 I CB -0.923 37.022 38.000 -0.092 0.000 1.709 14 I HN 0.392 nan 8.210 nan 0.000 0.750 15 T N 1.185 115.696 114.554 -0.071 0.000 2.476 15 T HA -0.214 4.136 4.350 -0.000 0.000 0.446 15 T C 0.144 174.800 174.700 -0.075 0.000 0.783 15 T CA 0.659 62.728 62.100 -0.051 0.000 3.918 15 T CB -0.936 67.918 68.868 -0.023 0.000 0.584 15 T HN 0.736 nan 8.240 nan 0.000 0.206 16 R N 0.429 120.873 120.500 -0.094 0.000 6.822 16 R HA 0.158 4.498 4.340 -0.000 0.000 0.254 16 R C -1.960 174.228 176.300 -0.187 0.000 0.870 16 R CA -0.281 55.742 56.100 -0.129 0.000 1.744 16 R CB 0.262 30.463 30.300 -0.166 0.000 1.170 16 R HN 0.483 nan 8.270 nan 0.000 0.829 17 D N 2.510 122.858 120.400 -0.087 0.000 2.385 17 D HA 0.376 5.016 4.640 -0.000 0.000 0.254 17 D C 0.234 176.550 176.300 0.028 0.000 1.053 17 D CA -0.235 53.788 54.000 0.039 0.000 0.992 17 D CB 0.817 41.717 40.800 0.167 0.000 1.145 17 D HN 0.213 nan 8.370 nan 0.000 0.523 18 W N 0.166 121.444 121.300 -0.036 0.000 2.049 18 W HA 0.100 4.760 4.660 0.000 0.000 0.356 18 W C 0.916 177.423 176.519 -0.019 0.000 1.323 18 W CA -0.306 57.013 57.345 -0.045 0.000 1.336 18 W CB 0.466 29.876 29.460 -0.083 0.000 1.176 18 W HN 0.316 nan 8.180 nan 0.000 0.623 19 E N 0.387 120.731 120.200 0.240 0.000 2.423 19 E HA 0.134 4.484 4.350 -0.000 0.000 0.198 19 E C -0.874 175.830 176.600 0.175 0.000 1.038 19 E CA 0.102 56.604 56.400 0.170 0.000 1.011 19 E CB 0.342 30.119 29.700 0.129 0.000 1.118 19 E HN 0.149 nan 8.360 nan 0.000 0.451 20 S N -0.280 115.504 115.700 0.139 0.000 2.288 20 S HA 0.144 4.614 4.470 -0.000 0.000 0.258 20 S C 0.187 174.618 174.600 -0.282 0.000 0.919 20 S CA -0.666 57.543 58.200 0.015 0.000 1.010 20 S CB 0.576 63.771 63.200 -0.008 0.000 1.231 20 S HN 0.189 nan 8.310 nan 0.000 0.403 21 R N 0.997 121.404 120.500 -0.155 0.000 2.312 21 R HA 0.117 4.457 4.340 -0.000 0.000 0.205 21 R C 0.654 176.819 176.300 -0.225 0.000 0.904 21 R CA -0.185 55.780 56.100 -0.225 0.000 1.052 21 R CB 0.252 30.526 30.300 -0.043 0.000 1.014 21 R HN 0.733 nan 8.270 nan 0.000 0.503 22 W N 1.135 122.396 121.300 -0.066 0.000 2.231 22 W HA 0.055 4.715 4.660 -0.000 0.000 0.341 22 W C -0.321 176.164 176.519 -0.056 0.000 1.298 22 W CA -1.024 56.292 57.345 -0.048 0.000 1.266 22 W CB -0.208 29.213 29.460 -0.065 0.000 1.172 22 W HN -0.074 nan 8.180 nan 0.000 0.568 23 Y N 2.739 123.123 120.300 0.140 0.000 2.354 23 Y HA 0.602 5.152 4.550 -0.000 0.000 0.322 23 Y C -0.057 175.975 175.900 0.219 0.000 1.253 23 Y CA -0.018 58.121 58.100 0.066 0.000 1.272 23 Y CB 1.308 39.783 38.460 0.025 0.000 1.255 23 Y HN 0.718 nan 8.280 nan 0.000 0.500 24 A N 1.826 124.501 122.820 -0.243 0.000 2.588 24 A HA 0.805 5.125 4.320 -0.000 0.000 0.309 24 A C -1.104 176.423 177.584 -0.095 0.000 1.173 24 A CA -0.346 51.744 52.037 0.088 0.000 0.631 24 A CB 0.779 19.902 19.000 0.205 0.000 1.364 24 A HN 1.279 nan 8.150 nan 0.000 0.526 25 G N -0.674 108.219 108.800 0.155 0.000 2.718 25 G HA2 0.512 4.472 3.960 -0.000 0.000 0.295 25 G HA3 0.512 4.472 3.960 -0.000 0.000 0.295 25 G C 0.209 175.192 174.900 0.138 0.000 1.421 25 G CA 0.093 45.263 45.100 0.116 0.000 0.902 25 G HN 1.008 nan 8.290 nan 0.000 0.501 26 K N 0.551 120.989 120.400 0.063 0.000 2.412 26 K HA -0.269 4.051 4.320 -0.000 0.000 0.202 26 K C 1.356 177.995 176.600 0.064 0.000 1.042 26 K CA 1.578 57.886 56.287 0.035 0.000 0.934 26 K CB -0.064 32.439 32.500 0.005 0.000 0.742 26 K HN 0.535 nan 8.250 nan 0.000 0.492 27 K N 0.339 120.803 120.400 0.107 0.000 2.276 27 K HA -0.005 4.315 4.320 -0.000 0.000 0.198 27 K C 2.252 178.993 176.600 0.236 0.000 1.052 27 K CA 0.826 57.193 56.287 0.133 0.000 0.984 27 K CB 0.340 32.910 32.500 0.117 0.000 0.836 27 K HN 0.505 nan 8.250 nan 0.000 0.490 28 Q N -1.427 118.518 119.800 0.242 0.000 2.369 28 Q HA 0.029 4.369 4.340 -0.000 0.000 0.254 28 Q C 1.653 177.800 176.000 0.246 0.000 0.858 28 Q CA -0.106 55.895 55.803 0.331 0.000 0.961 28 Q CB -0.463 28.386 28.738 0.185 0.000 1.119 28 Q HN 0.179 nan 8.270 nan 0.000 0.538 29 Y N 3.857 124.223 120.300 0.110 0.000 2.030 29 Y HA -0.365 4.185 4.550 -0.000 0.000 0.272 29 Y C 2.483 178.451 175.900 0.112 0.000 1.185 29 Y CA 2.882 61.077 58.100 0.157 0.000 1.120 29 Y CB 0.038 38.538 38.460 0.065 0.000 0.955 29 Y HN 0.209 nan 8.280 nan 0.000 0.495 30 R N -0.971 119.694 120.500 0.276 0.000 2.293 30 R HA -0.157 4.183 4.340 -0.000 0.000 0.219 30 R C 1.344 177.611 176.300 -0.054 0.000 1.091 30 R CA 1.657 57.809 56.100 0.087 0.000 1.004 30 R CB -0.667 29.565 30.300 -0.114 0.000 0.865 30 R HN 0.488 nan 8.270 nan 0.000 0.469 31 H N 1.099 120.222 119.070 0.088 0.000 2.388 31 H HA 0.140 4.696 4.556 -0.000 0.000 0.304 31 H C 1.889 177.163 175.328 -0.090 0.000 1.049 31 H CA 0.795 56.844 56.048 0.000 0.000 1.371 31 H CB 0.073 29.825 29.762 -0.018 0.000 1.436 31 H HN 0.150 nan 8.280 nan 0.000 0.544 32 L N 1.165 122.339 121.223 -0.082 0.000 2.749 32 L HA -0.058 4.282 4.340 -0.000 0.000 0.245 32 L C 1.716 178.330 176.870 -0.428 0.000 1.156 32 L CA 0.196 54.739 54.840 -0.494 0.000 0.890 32 L CB -0.062 41.371 42.059 -1.043 0.000 1.036 32 L HN 0.086 nan 8.230 nan 0.000 0.441 33 L N -0.834 120.385 121.223 -0.007 0.000 2.515 33 L HA 0.087 4.427 4.340 -0.000 0.000 0.202 33 L C 1.919 178.855 176.870 0.110 0.000 1.056 33 L CA 0.907 55.860 54.840 0.189 0.000 0.847 33 L CB -0.053 42.190 42.059 0.306 0.000 1.131 33 L HN 0.035 nan 8.230 nan 0.000 0.484 34 L N -0.101 121.172 121.223 0.082 0.000 2.263 34 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 34 L C 2.231 179.124 176.870 0.039 0.000 1.111 34 L CA 1.662 56.541 54.840 0.065 0.000 0.773 34 L CB -0.003 42.096 42.059 0.067 0.000 0.906 34 L HN 0.515 nan 8.230 nan 0.000 0.439 35 E N 0.040 120.243 120.200 0.005 0.000 2.001 35 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 35 E C 1.653 178.249 176.600 -0.007 0.000 0.994 35 E CA 1.754 58.137 56.400 -0.029 0.000 0.815 35 E CB -0.003 29.633 29.700 -0.106 0.000 0.770 35 E HN 0.456 nan 8.360 nan 0.000 0.453 36 D N 0.213 120.613 120.400 0.001 0.000 2.170 36 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 36 D C 1.974 178.316 176.300 0.070 0.000 1.004 36 D CA 1.290 55.325 54.000 0.058 0.000 0.860 36 D CB -0.436 40.460 40.800 0.160 0.000 0.931 36 D HN 0.142 nan 8.370 nan 0.000 0.448 37 Q N 0.266 120.110 119.800 0.074 0.000 2.050 37 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 37 Q C 2.119 178.146 176.000 0.046 0.000 0.980 37 Q CA 1.373 57.216 55.803 0.066 0.000 0.840 37 Q CB -0.118 28.661 28.738 0.067 0.000 0.898 37 Q HN 0.284 nan 8.270 nan 0.000 0.424 38 R N -0.497 120.023 120.500 0.034 0.000 2.152 38 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 38 R C 2.198 178.510 176.300 0.020 0.000 1.117 38 R CA 0.935 57.048 56.100 0.023 0.000 0.981 38 R CB -0.317 29.991 30.300 0.013 0.000 0.870 38 R HN 0.309 nan 8.270 nan 0.000 0.451 39 I N 0.724 121.307 120.570 0.022 0.000 2.054 39 I HA -0.315 3.855 4.170 -0.000 0.000 0.231 39 I C 2.327 178.463 176.117 0.032 0.000 1.052 39 I CA 1.477 62.790 61.300 0.021 0.000 1.320 39 I CB -0.297 37.717 38.000 0.024 0.000 1.063 39 I HN 0.123 nan 8.210 nan 0.000 0.393 40 R N 0.851 121.378 120.500 0.046 0.000 2.170 40 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 40 R C 2.237 178.561 176.300 0.041 0.000 1.145 40 R CA 1.200 57.330 56.100 0.051 0.000 0.984 40 R CB -0.882 29.457 30.300 0.065 0.000 0.869 40 R HN 0.574 nan 8.270 nan 0.000 0.455 41 G N 1.812 110.634 108.800 0.036 0.000 2.628 41 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 41 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 41 G C 1.255 176.167 174.900 0.021 0.000 1.240 41 G CA 0.780 45.896 45.100 0.027 0.000 0.792 41 G HN 0.222 nan 8.290 nan 0.000 0.593 42 L N 0.308 121.543 121.223 0.019 0.000 2.131 42 L HA 0.275 4.615 4.340 -0.000 0.000 0.206 42 L C 2.577 179.461 176.870 0.022 0.000 1.087 42 L CA 1.237 56.087 54.840 0.017 0.000 0.767 42 L CB -0.490 41.576 42.059 0.013 0.000 0.917 42 L HN 0.311 nan 8.230 nan 0.000 0.441 43 L N -0.681 120.558 121.223 0.026 0.000 1.976 43 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 43 L C 2.387 179.283 176.870 0.043 0.000 1.071 43 L CA 1.731 56.590 54.840 0.032 0.000 0.746 43 L CB -0.319 41.761 42.059 0.033 0.000 0.890 43 L HN 0.332 nan 8.230 nan 0.000 0.432 44 E N -0.196 120.031 120.200 0.045 0.000 2.204 44 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 44 E C 1.889 178.517 176.600 0.047 0.000 0.990 44 E CA 1.154 57.585 56.400 0.053 0.000 0.821 44 E CB 0.002 29.728 29.700 0.044 0.000 0.750 44 E HN 0.539 nan 8.360 nan 0.000 0.477 45 K N 0.162 120.579 120.400 0.028 0.000 2.459 45 K HA -0.030 4.290 4.320 -0.000 0.000 0.193 45 K C 1.478 178.108 176.600 0.051 0.000 1.030 45 K CA 0.446 56.742 56.287 0.015 0.000 1.026 45 K CB 0.337 32.837 32.500 0.000 0.000 0.809 45 K HN 0.005 nan 8.250 nan 0.000 0.504 46 E N 0.381 120.619 120.200 0.062 0.000 2.110 46 E HA 0.044 4.394 4.350 -0.000 0.000 0.194 46 E C 1.172 177.824 176.600 0.087 0.000 0.944 46 E CA 0.422 56.861 56.400 0.065 0.000 0.899 46 E CB -0.182 29.543 29.700 0.040 0.000 0.907 46 E HN 0.006 nan 8.360 nan 0.000 0.473 47 L N 2.343 123.611 121.223 0.075 0.000 2.885 47 L HA -0.089 4.251 4.340 -0.000 0.000 0.258 47 L C 1.674 178.607 176.870 0.105 0.000 1.146 47 L CA 0.530 55.410 54.840 0.066 0.000 0.922 47 L CB -1.502 40.587 42.059 0.050 0.000 1.138 47 L HN 0.147 nan 8.230 nan 0.000 0.431 48 Y N 1.321 121.618 120.300 -0.005 0.000 2.070 48 Y HA -0.328 4.222 4.550 -0.000 0.000 0.280 48 Y C 2.672 178.562 175.900 -0.016 0.000 1.148 48 Y CA 1.487 59.581 58.100 -0.011 0.000 1.125 48 Y CB -0.599 37.853 38.460 -0.013 0.000 0.975 48 Y HN 0.416 nan 8.280 nan 0.000 0.492 49 S N 0.096 115.657 115.700 -0.231 0.000 2.469 49 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 49 S C 2.041 176.526 174.600 -0.191 0.000 0.998 49 S CA 0.764 58.778 58.200 -0.309 0.000 0.957 49 S CB -0.867 62.236 63.200 -0.160 0.000 0.764 49 S HN 0.521 nan 8.310 nan 0.000 0.514 50 A N 1.394 124.151 122.820 -0.106 0.000 2.021 50 A HA 0.537 4.857 4.320 -0.000 0.000 0.216 50 A C 1.539 179.084 177.584 -0.066 0.000 1.163 50 A CA 0.443 52.441 52.037 -0.064 0.000 0.676 50 A CB -1.050 17.936 19.000 -0.023 0.000 0.818 50 A HN 1.607 nan 8.150 nan 0.000 0.453 51 G N 0.527 109.282 108.800 -0.075 0.000 2.689 51 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.273 51 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.273 51 G C -0.113 174.795 174.900 0.013 0.000 1.062 51 G CA 0.011 45.084 45.100 -0.046 0.000 1.279 51 G HN 1.431 nan 8.290 nan 0.000 0.547 52 L N -0.031 121.224 121.223 0.054 0.000 2.342 52 L HA 0.731 5.071 4.340 -0.000 0.000 0.285 52 L C 1.021 177.933 176.870 0.069 0.000 1.095 52 L CA -0.182 54.699 54.840 0.069 0.000 0.843 52 L CB 1.107 43.214 42.059 0.079 0.000 1.201 52 L HN 0.578 nan 8.230 nan 0.000 0.445 53 A N 4.548 127.407 122.820 0.064 0.000 2.412 53 A HA 0.373 4.693 4.320 -0.000 0.000 0.253 53 A C 0.629 178.241 177.584 0.047 0.000 1.334 53 A CA -0.126 51.935 52.037 0.039 0.000 0.929 53 A CB -0.295 18.713 19.000 0.013 0.000 0.983 53 A HN 1.007 nan 8.150 nan 0.000 0.508 54 R N -3.375 117.179 120.500 0.091 0.000 3.509 54 R HA 0.225 4.565 4.340 -0.000 0.000 0.271 54 R C -2.452 173.953 176.300 0.175 0.000 0.917 54 R CA -0.338 55.828 56.100 0.111 0.000 0.800 54 R CB 0.109 30.438 30.300 0.049 0.000 1.409 54 R HN 0.219 nan 8.270 nan 0.000 0.520 55 V N 2.685 122.710 119.914 0.184 0.000 2.777 55 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 55 V C -1.341 174.858 176.094 0.174 0.000 1.031 55 V CA -0.755 61.646 62.300 0.168 0.000 0.921 55 V CB 1.487 33.380 31.823 0.115 0.000 1.055 55 V HN 0.741 nan 8.190 nan 0.000 0.485 56 D N 3.580 124.104 120.400 0.207 0.000 2.411 56 D HA 0.752 5.392 4.640 -0.000 0.000 0.251 56 D C -0.174 176.219 176.300 0.154 0.000 1.201 56 D CA 0.063 54.175 54.000 0.187 0.000 0.996 56 D CB 1.307 42.239 40.800 0.220 0.000 1.101 56 D HN 0.396 nan 8.370 nan 0.000 0.504 57 I N -0.134 120.541 120.570 0.175 0.000 2.785 57 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 57 I C -0.913 175.351 176.117 0.246 0.000 1.446 57 I CA -0.579 60.838 61.300 0.196 0.000 1.028 57 I CB 2.181 40.333 38.000 0.253 0.000 1.349 57 I HN 0.253 nan 8.210 nan 0.000 0.438 58 E N 4.438 124.761 120.200 0.206 0.000 2.413 58 E HA 0.690 5.040 4.350 -0.000 0.000 0.277 58 E C -1.431 175.262 176.600 0.155 0.000 0.958 58 E CA -1.049 55.475 56.400 0.207 0.000 0.779 58 E CB 3.384 33.157 29.700 0.122 0.000 1.278 58 E HN 0.414 nan 8.360 nan 0.000 0.456 59 R N -0.059 120.543 120.500 0.171 0.000 2.710 59 R HA 0.698 5.038 4.340 -0.000 0.000 0.270 59 R C -0.655 175.693 176.300 0.081 0.000 1.021 59 R CA -0.439 55.709 56.100 0.081 0.000 0.889 59 R CB 1.776 32.079 30.300 0.004 0.000 1.243 59 R HN 0.569 nan 8.270 nan 0.000 0.464 60 A N 0.257 123.097 122.820 0.033 0.000 2.334 60 A HA 0.664 4.984 4.320 -0.000 0.000 0.184 60 A C -0.501 177.088 177.584 0.008 0.000 1.594 60 A CA 0.594 52.646 52.037 0.025 0.000 1.162 60 A CB 1.008 20.016 19.000 0.012 0.000 1.426 60 A HN 0.920 nan 8.150 nan 0.000 0.494 61 A N -0.014 122.800 122.820 -0.010 0.000 1.042 61 A HA 0.420 4.740 4.320 -0.000 0.000 0.198 61 A C -0.308 177.253 177.584 -0.038 0.000 0.907 61 A CA 0.059 52.082 52.037 -0.023 0.000 0.561 61 A CB -0.815 18.176 19.000 -0.014 0.000 0.427 61 A HN 0.553 nan 8.150 nan 0.000 0.322 62 D N 0.014 120.378 120.400 -0.059 0.000 3.059 62 D HA -0.179 4.461 4.640 -0.000 0.000 0.222 62 D C 0.008 176.275 176.300 -0.055 0.000 1.185 62 D CA 2.066 56.029 54.000 -0.062 0.000 0.904 62 D CB -0.763 40.009 40.800 -0.047 0.000 1.122 62 D HN 0.700 nan 8.370 nan 0.000 0.410 63 N N -0.161 118.508 118.700 -0.052 0.000 2.269 63 N HA 0.534 5.274 4.740 -0.000 0.000 0.304 63 N C -0.446 175.037 175.510 -0.045 0.000 1.072 63 N CA -0.371 52.656 53.050 -0.038 0.000 0.802 63 N CB 2.658 41.133 38.487 -0.020 0.000 1.348 63 N HN -0.173 nan 8.380 nan 0.000 0.484 64 V N 0.879 120.771 119.914 -0.037 0.000 2.655 64 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 64 V C 1.041 177.133 176.094 -0.003 0.000 1.082 64 V CA -0.806 61.476 62.300 -0.031 0.000 0.899 64 V CB 1.344 33.128 31.823 -0.066 0.000 1.014 64 V HN 0.818 nan 8.190 nan 0.000 0.429 65 A N 3.951 126.785 122.820 0.024 0.000 1.837 65 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 65 A C 1.349 178.944 177.584 0.017 0.000 1.210 65 A CA 2.022 54.076 52.037 0.029 0.000 0.632 65 A CB -0.446 18.588 19.000 0.056 0.000 0.843 65 A HN 1.885 nan 8.150 nan 0.000 0.448 66 V N -0.332 119.603 119.914 0.034 0.000 5.658 66 V HA -0.191 3.929 4.120 -0.000 0.000 0.312 66 V C 0.347 176.439 176.094 -0.004 0.000 0.480 66 V CA 0.930 63.245 62.300 0.024 0.000 0.684 66 V CB -3.229 28.598 31.823 0.008 0.000 0.426 66 V HN 0.623 nan 8.190 nan 0.000 1.241 67 T N 1.113 115.659 114.554 -0.013 0.000 3.474 67 T HA 0.334 4.684 4.350 -0.000 0.000 0.270 67 T C 0.445 175.022 174.700 -0.204 0.000 1.079 67 T CA -0.046 61.992 62.100 -0.104 0.000 1.110 67 T CB 0.321 69.133 68.868 -0.094 0.000 1.087 67 T HN 0.401 nan 8.240 nan 0.000 0.784 68 V N 4.973 124.805 119.914 -0.137 0.000 2.529 68 V HA 0.036 4.156 4.120 -0.000 0.000 0.292 68 V C 0.772 176.746 176.094 -0.200 0.000 1.028 68 V CA -0.236 62.008 62.300 -0.093 0.000 1.074 68 V CB -0.108 31.701 31.823 -0.024 0.000 0.958 68 V HN 0.718 nan 8.190 nan 0.000 0.481 69 H N 3.730 122.815 119.070 0.025 0.000 2.467 69 H HA 0.667 5.223 4.556 -0.000 0.000 0.326 69 H C -0.469 174.867 175.328 0.012 0.000 1.094 69 H CA -0.322 55.737 56.048 0.018 0.000 1.253 69 H CB 1.930 31.704 29.762 0.020 0.000 1.439 69 H HN 0.434 nan 8.280 nan 0.000 0.479 70 V N 0.735 120.707 119.914 0.097 0.000 3.159 70 V HA 0.343 4.463 4.120 -0.000 0.000 0.308 70 V C 0.637 176.751 176.094 0.034 0.000 1.190 70 V CA -0.600 61.730 62.300 0.051 0.000 1.037 70 V CB 1.877 33.712 31.823 0.020 0.000 1.060 70 V HN 0.847 nan 8.190 nan 0.000 0.437 71 A N 0.582 123.408 122.820 0.010 0.000 2.169 71 A HA 0.281 4.601 4.320 -0.000 0.000 0.210 71 A C 0.868 178.444 177.584 -0.013 0.000 1.168 71 A CA 0.420 52.456 52.037 -0.003 0.000 0.813 71 A CB 0.072 19.062 19.000 -0.017 0.000 0.861 71 A HN 0.715 nan 8.150 nan 0.000 0.481 72 K N 0.632 121.021 120.400 -0.018 0.000 2.800 72 K HA 0.208 4.528 4.320 -0.000 0.000 0.185 72 K C -2.202 174.387 176.600 -0.017 0.000 1.082 72 K CA -1.649 54.624 56.287 -0.023 0.000 0.978 72 K CB 1.345 33.822 32.500 -0.038 0.000 1.364 72 K HN 0.143 nan 8.250 nan 0.000 0.592 73 P HA -0.258 nan 4.420 nan 0.000 0.218 73 P C 1.317 178.609 177.300 -0.014 0.000 1.146 73 P CA 1.430 64.523 63.100 -0.012 0.000 0.820 73 P CB 0.327 32.021 31.700 -0.010 0.000 0.778 74 G N 1.150 109.941 108.800 -0.015 0.000 2.639 74 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 74 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 74 G C 1.692 176.582 174.900 -0.016 0.000 1.267 74 G CA 1.859 46.950 45.100 -0.015 0.000 0.801 74 G HN 0.183 nan 8.290 nan 0.000 0.592 75 V N 1.491 121.393 119.914 -0.020 0.000 2.613 75 V HA -0.246 3.874 4.120 -0.000 0.000 0.259 75 V C 3.049 179.135 176.094 -0.013 0.000 1.099 75 V CA 1.937 64.225 62.300 -0.019 0.000 1.115 75 V CB -1.097 30.709 31.823 -0.028 0.000 0.686 75 V HN 0.504 nan 8.190 nan 0.000 0.481 76 V N -2.758 117.149 119.914 -0.012 0.000 2.788 76 V HA 0.005 4.125 4.120 -0.000 0.000 0.251 76 V C 2.133 178.222 176.094 -0.009 0.000 1.068 76 V CA 1.133 63.428 62.300 -0.008 0.000 1.090 76 V CB -0.356 31.462 31.823 -0.009 0.000 0.710 76 V HN 0.335 nan 8.190 nan 0.000 0.467 77 I N 1.533 122.096 120.570 -0.011 0.000 2.277 77 I HA 0.362 4.532 4.170 -0.000 0.000 0.243 77 I C 1.650 177.762 176.117 -0.009 0.000 1.094 77 I CA 1.784 63.078 61.300 -0.010 0.000 1.393 77 I CB -1.505 36.489 38.000 -0.011 0.000 1.078 77 I HN 0.645 nan 8.210 nan 0.000 0.417 78 G N 1.679 110.474 108.800 -0.009 0.000 2.587 78 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.212 78 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.212 78 G C 0.123 175.018 174.900 -0.008 0.000 1.327 78 G CA -0.207 44.889 45.100 -0.008 0.000 0.898 78 G HN 0.559 nan 8.290 nan 0.000 0.551 79 R N 0.788 121.284 120.500 -0.007 0.000 2.435 79 R HA 0.434 4.774 4.340 -0.000 0.000 0.325 79 R C 1.512 177.808 176.300 -0.006 0.000 1.149 79 R CA 0.785 56.881 56.100 -0.006 0.000 0.995 79 R CB -0.236 30.060 30.300 -0.006 0.000 1.008 79 R HN 2.604 nan 8.270 nan 0.000 0.470 80 G N 2.056 110.852 108.800 -0.007 0.000 2.623 80 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.241 80 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.241 80 G C 0.675 175.570 174.900 -0.007 0.000 1.114 80 G CA 0.329 45.425 45.100 -0.007 0.000 0.682 80 G HN 1.463 nan 8.290 nan 0.000 0.524 81 G N -0.589 108.207 108.800 -0.007 0.000 3.829 81 G HA2 0.428 4.388 3.960 -0.000 0.000 0.226 81 G HA3 0.428 4.388 3.960 -0.000 0.000 0.226 81 G C 0.218 175.114 174.900 -0.007 0.000 1.243 81 G CA 1.022 46.117 45.100 -0.007 0.000 1.211 81 G HN 1.262 nan 8.290 nan 0.000 0.641 82 E N 0.172 120.368 120.200 -0.006 0.000 2.364 82 E HA 0.193 4.543 4.350 -0.000 0.000 0.196 82 E C 1.976 178.573 176.600 -0.005 0.000 0.990 82 E CA 0.671 57.068 56.400 -0.005 0.000 0.886 82 E CB 0.072 29.769 29.700 -0.005 0.000 0.866 82 E HN 0.253 nan 8.360 nan 0.000 0.493 83 R N 1.246 121.742 120.500 -0.005 0.000 2.061 83 R HA 0.061 4.401 4.340 -0.000 0.000 0.230 83 R C 2.215 178.513 176.300 -0.004 0.000 1.140 83 R CA 1.805 57.903 56.100 -0.004 0.000 0.940 83 R CB -1.021 29.276 30.300 -0.005 0.000 0.839 83 R HN 0.404 nan 8.270 nan 0.000 0.429 84 I N 0.589 121.155 120.570 -0.006 0.000 2.953 84 I HA -0.249 3.921 4.170 -0.000 0.000 0.271 84 I C 1.739 177.851 176.117 -0.007 0.000 1.286 84 I CA 0.874 62.170 61.300 -0.008 0.000 1.449 84 I CB -0.083 37.911 38.000 -0.010 0.000 1.086 84 I HN 0.188 nan 8.210 nan 0.000 0.483 85 R N 0.301 120.797 120.500 -0.006 0.000 2.046 85 R HA -0.028 4.312 4.340 -0.000 0.000 0.223 85 R C 1.987 178.284 176.300 -0.005 0.000 1.179 85 R CA 2.136 58.233 56.100 -0.006 0.000 0.952 85 R CB -0.970 29.327 30.300 -0.006 0.000 0.843 85 R HN 0.188 nan 8.270 nan 0.000 0.439 86 V N 2.007 121.918 119.914 -0.004 0.000 2.546 86 V HA -0.248 3.872 4.120 -0.000 0.000 0.254 86 V C 2.304 178.397 176.094 -0.003 0.000 1.076 86 V CA 1.768 64.066 62.300 -0.003 0.000 1.087 86 V CB -0.717 31.106 31.823 -0.001 0.000 0.674 86 V HN 0.266 nan 8.190 nan 0.000 0.470 87 L N -0.352 120.869 121.223 -0.003 0.000 2.007 87 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 87 L C 2.665 179.532 176.870 -0.005 0.000 1.073 87 L CA 1.513 56.352 54.840 -0.002 0.000 0.744 87 L CB -0.616 41.443 42.059 -0.001 0.000 0.898 87 L HN 0.151 nan 8.230 nan 0.000 0.435 88 R N 0.002 120.498 120.500 -0.007 0.000 2.397 88 R HA -0.184 4.156 4.340 -0.000 0.000 0.213 88 R C 1.766 178.060 176.300 -0.010 0.000 1.102 88 R CA 0.650 56.745 56.100 -0.010 0.000 1.040 88 R CB -0.166 30.127 30.300 -0.011 0.000 0.844 88 R HN 0.303 nan 8.270 nan 0.000 0.478 89 E N 0.794 120.989 120.200 -0.008 0.000 2.250 89 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 89 E C 1.426 178.021 176.600 -0.008 0.000 0.986 89 E CA 0.724 57.119 56.400 -0.008 0.000 0.849 89 E CB 0.301 29.997 29.700 -0.007 0.000 0.797 89 E HN 0.158 nan 8.360 nan 0.000 0.482 90 E N 0.479 120.675 120.200 -0.007 0.000 2.107 90 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 90 E C 2.194 178.788 176.600 -0.010 0.000 0.982 90 E CA 0.422 56.819 56.400 -0.006 0.000 0.809 90 E CB -0.356 29.343 29.700 -0.002 0.000 0.756 90 E HN 0.343 nan 8.360 nan 0.000 0.459 91 L N 0.954 122.170 121.223 -0.012 0.000 1.963 91 L HA -0.253 4.087 4.340 -0.000 0.000 0.220 91 L C 2.257 179.114 176.870 -0.022 0.000 1.076 91 L CA 2.371 57.201 54.840 -0.017 0.000 0.772 91 L CB -0.311 41.737 42.059 -0.018 0.000 0.892 91 L HN 0.092 nan 8.230 nan 0.000 0.435 92 A N -1.437 121.370 122.820 -0.021 0.000 2.119 92 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 92 A C 2.116 179.687 177.584 -0.021 0.000 1.152 92 A CA 0.730 52.753 52.037 -0.024 0.000 0.708 92 A CB -0.280 18.707 19.000 -0.022 0.000 0.805 92 A HN 0.368 nan 8.150 nan 0.000 0.460 93 K N -0.793 119.597 120.400 -0.017 0.000 2.296 93 K HA 0.047 4.367 4.320 -0.000 0.000 0.200 93 K C 1.593 178.184 176.600 -0.015 0.000 1.048 93 K CA 0.694 56.972 56.287 -0.014 0.000 0.966 93 K CB -0.224 32.269 32.500 -0.011 0.000 0.754 93 K HN 0.489 nan 8.250 nan 0.000 0.466 94 L N 0.332 121.545 121.223 -0.017 0.000 2.276 94 L HA 0.038 4.378 4.340 -0.000 0.000 0.194 94 L C 0.681 177.536 176.870 -0.025 0.000 1.099 94 L CA 1.177 56.007 54.840 -0.017 0.000 0.800 94 L CB -0.397 41.654 42.059 -0.014 0.000 0.994 94 L HN 0.063 nan 8.230 nan 0.000 0.475 95 T N -1.943 112.592 114.554 -0.032 0.000 2.853 95 T HA 0.444 4.793 4.350 -0.000 0.000 0.317 95 T C 0.991 175.664 174.700 -0.045 0.000 1.059 95 T CA -0.267 61.805 62.100 -0.045 0.000 0.954 95 T CB 0.715 69.547 68.868 -0.059 0.000 0.994 95 T HN 0.364 nan 8.240 nan 0.000 0.479 96 G N 3.099 111.872 108.800 -0.044 0.000 2.780 96 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.205 96 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.205 96 G C 1.378 176.251 174.900 -0.046 0.000 1.158 96 G CA -0.175 44.901 45.100 -0.041 0.000 0.812 96 G HN 0.609 nan 8.290 nan 0.000 0.521 97 K N 0.464 120.831 120.400 -0.055 0.000 2.148 97 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 97 K C 0.987 177.558 176.600 -0.048 0.000 1.050 97 K CA 0.019 56.269 56.287 -0.061 0.000 0.942 97 K CB -0.256 32.195 32.500 -0.082 0.000 0.724 97 K HN 0.354 nan 8.250 nan 0.000 0.446 98 N N 0.827 119.502 118.700 -0.042 0.000 2.467 98 N HA -0.162 4.578 4.740 -0.000 0.000 0.294 98 N C -0.684 174.806 175.510 -0.033 0.000 1.361 98 N CA 0.806 53.836 53.050 -0.033 0.000 0.665 98 N CB -0.603 37.867 38.487 -0.028 0.000 0.939 98 N HN 0.045 nan 8.380 nan 0.000 0.520 99 V N -0.564 119.330 119.914 -0.033 0.000 3.156 99 V HA 0.998 5.118 4.120 -0.000 0.000 0.311 99 V C 0.950 177.030 176.094 -0.023 0.000 1.208 99 V CA -0.182 62.100 62.300 -0.030 0.000 1.063 99 V CB 1.243 33.042 31.823 -0.039 0.000 1.098 99 V HN 0.611 nan 8.190 nan 0.000 0.452 100 A N 0.270 123.079 122.820 -0.019 0.000 2.245 100 A HA 0.703 5.023 4.320 -0.000 0.000 0.279 100 A C 0.059 177.634 177.584 -0.015 0.000 1.290 100 A CA 0.481 52.509 52.037 -0.015 0.000 0.819 100 A CB -0.149 18.845 19.000 -0.011 0.000 1.173 100 A HN 1.997 nan 8.150 nan 0.000 0.508 101 L N -0.260 120.953 121.223 -0.016 0.000 3.762 101 L HA 0.117 4.457 4.340 -0.000 0.000 0.223 101 L C -0.711 176.144 176.870 -0.025 0.000 1.010 101 L CA -0.248 54.581 54.840 -0.018 0.000 1.379 101 L CB -0.404 41.646 42.059 -0.015 0.000 1.804 101 L HN 0.990 nan 8.230 nan 0.000 0.720 102 N N 1.309 119.988 118.700 -0.035 0.000 2.443 102 N HA 0.712 5.452 4.740 -0.000 0.000 0.294 102 N C -1.077 174.394 175.510 -0.065 0.000 1.289 102 N CA -0.753 52.269 53.050 -0.047 0.000 0.966 102 N CB 1.619 40.074 38.487 -0.055 0.000 1.122 102 N HN 0.088 nan 8.380 nan 0.000 0.569 103 V N 0.636 120.503 119.914 -0.078 0.000 2.852 103 V HA 0.204 4.324 4.120 -0.000 0.000 0.300 103 V C -1.170 174.865 176.094 -0.099 0.000 1.205 103 V CA -0.746 61.502 62.300 -0.086 0.000 0.940 103 V CB 1.927 33.722 31.823 -0.047 0.000 1.047 103 V HN 0.521 nan 8.190 nan 0.000 0.429 104 Q N 2.302 122.021 119.800 -0.135 0.000 2.377 104 Q HA 0.546 4.886 4.340 -0.000 0.000 0.271 104 Q C -0.771 175.232 176.000 0.006 0.000 1.077 104 Q CA -0.546 55.209 55.803 -0.080 0.000 0.820 104 Q CB 3.207 31.847 28.738 -0.162 0.000 1.347 104 Q HN 0.875 nan 8.270 nan 0.000 0.444 105 E N 0.832 121.053 120.200 0.034 0.000 2.214 105 E HA 0.419 4.769 4.350 -0.000 0.000 0.274 105 E C -1.009 175.629 176.600 0.064 0.000 0.977 105 E CA -0.640 55.783 56.400 0.038 0.000 0.827 105 E CB 1.469 31.179 29.700 0.018 0.000 1.130 105 E HN 0.244 nan 8.360 nan 0.000 0.394 106 V N 4.053 123.996 119.914 0.049 0.000 2.383 106 V HA 0.072 4.192 4.120 -0.000 0.000 0.275 106 V C -0.588 175.515 176.094 0.016 0.000 1.036 106 V CA -0.716 61.607 62.300 0.038 0.000 0.889 106 V CB 1.051 32.889 31.823 0.025 0.000 0.985 106 V HN 0.650 nan 8.190 nan 0.000 0.459 107 Q N 4.474 124.281 119.800 0.013 0.000 2.613 107 Q HA 0.280 4.620 4.340 -0.000 0.000 0.228 107 Q C 0.244 176.240 176.000 -0.006 0.000 1.318 107 Q CA 0.343 56.147 55.803 0.003 0.000 0.907 107 Q CB -0.785 27.954 28.738 0.002 0.000 1.593 107 Q HN 0.812 nan 8.270 nan 0.000 0.559 108 N N 1.324 120.020 118.700 -0.008 0.000 2.709 108 N HA -0.099 4.641 4.740 -0.000 0.000 0.271 108 N C -2.423 173.077 175.510 -0.017 0.000 1.552 108 N CA 0.092 53.134 53.050 -0.014 0.000 1.241 108 N CB 0.122 38.600 38.487 -0.015 0.000 0.840 108 N HN 0.295 nan 8.380 nan 0.000 0.480 109 P HA 0.049 nan 4.420 nan 0.000 0.258 109 P C -0.338 176.943 177.300 -0.032 0.000 1.319 109 P CA 0.562 63.646 63.100 -0.026 0.000 0.785 109 P CB -0.104 31.577 31.700 -0.031 0.000 1.252 110 N N -0.185 118.498 118.700 -0.028 0.000 2.389 110 N HA 0.268 5.008 4.740 -0.000 0.000 0.260 110 N C 0.523 176.018 175.510 -0.024 0.000 1.191 110 N CA 0.022 53.056 53.050 -0.028 0.000 0.885 110 N CB 0.183 38.656 38.487 -0.024 0.000 1.162 110 N HN 0.112 nan 8.380 nan 0.000 0.512 111 L N -0.720 120.487 121.223 -0.027 0.000 3.635 111 L HA 0.221 4.561 4.340 -0.000 0.000 0.338 111 L C -0.436 176.416 176.870 -0.030 0.000 1.275 111 L CA -0.037 54.788 54.840 -0.026 0.000 1.092 111 L CB 0.536 42.579 42.059 -0.028 0.000 1.465 111 L HN 0.071 nan 8.230 nan 0.000 0.625 112 S N -0.799 114.880 115.700 -0.036 0.000 2.653 112 S HA 0.524 4.994 4.470 -0.000 0.000 0.272 112 S C 0.989 175.553 174.600 -0.059 0.000 1.221 112 S CA -0.020 58.154 58.200 -0.043 0.000 1.149 112 S CB 1.769 64.946 63.200 -0.039 0.000 1.029 112 S HN 0.176 nan 8.310 nan 0.000 0.481 113 A N 4.494 127.270 122.820 -0.074 0.000 1.971 113 A HA -0.041 4.279 4.320 -0.000 0.000 0.222 113 A C -0.514 176.980 177.584 -0.150 0.000 1.182 113 A CA 1.947 53.908 52.037 -0.126 0.000 0.649 113 A CB -2.051 16.837 19.000 -0.188 0.000 0.818 113 A HN 0.663 nan 8.150 nan 0.000 0.458 114 P HA -0.134 nan 4.420 nan 0.000 0.218 114 P C 1.237 178.490 177.300 -0.079 0.000 1.146 114 P CA 0.973 64.016 63.100 -0.096 0.000 0.813 114 P CB -0.028 31.647 31.700 -0.042 0.000 0.778 115 L N -2.076 119.105 121.223 -0.069 0.000 2.262 115 L HA -0.027 4.313 4.340 -0.000 0.000 0.197 115 L C 2.240 179.065 176.870 -0.076 0.000 1.073 115 L CA 0.556 55.360 54.840 -0.059 0.000 0.800 115 L CB -1.043 40.988 42.059 -0.046 0.000 0.987 115 L HN -0.244 nan 8.230 nan 0.000 0.470 116 V N 0.714 120.581 119.914 -0.079 0.000 2.439 116 V HA -0.338 3.782 4.120 -0.000 0.000 0.253 116 V C 2.659 178.694 176.094 -0.098 0.000 1.074 116 V CA 2.006 64.258 62.300 -0.079 0.000 1.076 116 V CB -1.254 30.528 31.823 -0.068 0.000 0.664 116 V HN 0.491 nan 8.190 nan 0.000 0.461 117 A N -1.065 121.678 122.820 -0.129 0.000 1.903 117 A HA -0.175 4.145 4.320 -0.000 0.000 0.213 117 A C 2.260 179.751 177.584 -0.154 0.000 1.185 117 A CA 1.363 53.300 52.037 -0.167 0.000 0.628 117 A CB -0.427 18.425 19.000 -0.246 0.000 0.830 117 A HN 0.529 nan 8.150 nan 0.000 0.446 118 Q N -0.647 119.082 119.800 -0.117 0.000 2.170 118 Q HA -0.228 4.112 4.340 -0.000 0.000 0.203 118 Q C 2.229 178.198 176.000 -0.051 0.000 0.976 118 Q CA 1.666 57.432 55.803 -0.061 0.000 0.858 118 Q CB -0.045 28.694 28.738 0.002 0.000 0.907 118 Q HN 0.571 nan 8.270 nan 0.000 0.433 119 R N -0.471 119.982 120.500 -0.079 0.000 2.070 119 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 119 R C 2.062 178.294 176.300 -0.113 0.000 1.138 119 R CA 1.893 57.934 56.100 -0.097 0.000 0.936 119 R CB -0.667 29.571 30.300 -0.103 0.000 0.839 119 R HN 0.137 nan 8.270 nan 0.000 0.429 120 V N 1.138 120.989 119.914 -0.105 0.000 2.343 120 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 120 V C 2.419 178.470 176.094 -0.072 0.000 1.051 120 V CA 1.948 64.194 62.300 -0.092 0.000 1.036 120 V CB -1.119 30.665 31.823 -0.065 0.000 0.654 120 V HN 0.576 nan 8.190 nan 0.000 0.451 121 A N -0.137 122.632 122.820 -0.085 0.000 1.892 121 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 121 A C 2.281 179.840 177.584 -0.042 0.000 1.188 121 A CA 2.366 54.355 52.037 -0.079 0.000 0.631 121 A CB -0.578 18.346 19.000 -0.126 0.000 0.822 121 A HN 0.682 nan 8.150 nan 0.000 0.447 122 E N -0.333 119.847 120.200 -0.034 0.000 2.005 122 E HA -0.292 4.058 4.350 -0.000 0.000 0.198 122 E C 2.192 178.771 176.600 -0.036 0.000 1.010 122 E CA 1.580 57.972 56.400 -0.013 0.000 0.825 122 E CB -0.329 29.357 29.700 -0.024 0.000 0.769 122 E HN 0.737 nan 8.360 nan 0.000 0.456 123 Q N 0.188 119.926 119.800 -0.103 0.000 2.118 123 Q HA -0.240 4.100 4.340 -0.000 0.000 0.211 123 Q C 2.458 178.490 176.000 0.052 0.000 0.998 123 Q CA 2.173 57.893 55.803 -0.139 0.000 0.872 123 Q CB -0.424 28.069 28.738 -0.409 0.000 0.925 123 Q HN 0.489 nan 8.270 nan 0.000 0.414 124 I N 0.951 121.555 120.570 0.058 0.000 2.163 124 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 124 I C 2.049 178.213 176.117 0.078 0.000 1.085 124 I CA 1.382 62.746 61.300 0.107 0.000 1.347 124 I CB -0.463 37.586 38.000 0.081 0.000 1.044 124 I HN 0.250 nan 8.210 nan 0.000 0.408 125 E N 0.457 120.672 120.200 0.026 0.000 2.265 125 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 125 E C 2.096 178.706 176.600 0.018 0.000 0.996 125 E CA 0.603 56.998 56.400 -0.008 0.000 0.832 125 E CB -0.225 29.464 29.700 -0.019 0.000 0.756 125 E HN 0.432 nan 8.360 nan 0.000 0.491 126 R N 0.824 121.357 120.500 0.055 0.000 2.297 126 R HA 0.032 4.372 4.340 -0.000 0.000 0.197 126 R C 0.188 176.560 176.300 0.121 0.000 0.943 126 R CA 0.294 56.442 56.100 0.080 0.000 1.038 126 R CB 0.160 30.509 30.300 0.083 0.000 0.957 126 R HN -0.026 nan 8.270 nan 0.000 0.484 127 R N -1.712 118.871 120.500 0.139 0.000 3.739 127 R HA -0.172 4.168 4.340 -0.000 0.000 0.338 127 R C -0.599 175.804 176.300 0.171 0.000 1.151 127 R CA 0.472 56.661 56.100 0.148 0.000 0.873 127 R CB -2.459 27.905 30.300 0.108 0.000 1.455 127 R HN 0.122 nan 8.270 nan 0.000 0.502 128 F N 1.173 121.147 119.950 0.040 0.000 2.435 128 F HA 0.386 4.913 4.527 0.000 0.000 0.316 128 F C 1.126 176.948 175.800 0.037 0.000 1.220 128 F CA 0.442 58.461 58.000 0.031 0.000 1.241 128 F CB 0.500 39.514 39.000 0.023 0.000 1.234 128 F HN 0.144 nan 8.300 nan 0.000 0.569 129 A N 3.224 125.897 122.820 -0.245 0.000 2.395 129 A HA 0.401 4.721 4.320 -0.000 0.000 0.286 129 A C 0.824 178.483 177.584 0.124 0.000 1.193 129 A CA -0.417 51.563 52.037 -0.094 0.000 0.852 129 A CB -0.373 18.487 19.000 -0.233 0.000 1.118 129 A HN 0.746 nan 8.150 nan 0.000 0.524 130 V N 4.108 124.096 119.914 0.123 0.000 2.220 130 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 130 V C 2.606 178.773 176.094 0.121 0.000 1.056 130 V CA 2.513 64.895 62.300 0.136 0.000 1.016 130 V CB -1.012 30.873 31.823 0.102 0.000 0.639 130 V HN 1.012 nan 8.190 nan 0.000 0.446 131 R N -0.460 120.093 120.500 0.088 0.000 2.159 131 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 131 R C 2.556 178.912 176.300 0.093 0.000 1.131 131 R CA 1.504 57.655 56.100 0.084 0.000 0.982 131 R CB -0.206 30.132 30.300 0.063 0.000 0.868 131 R HN 0.477 nan 8.270 nan 0.000 0.453 132 R N -0.161 120.400 120.500 0.101 0.000 2.055 132 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 132 R C 2.150 178.569 176.300 0.198 0.000 1.143 132 R CA 1.383 57.557 56.100 0.124 0.000 0.945 132 R CB -0.369 29.977 30.300 0.077 0.000 0.841 132 R HN 0.248 nan 8.270 nan 0.000 0.429 133 A N 1.489 124.491 122.820 0.303 0.000 1.915 133 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 133 A C 2.183 179.827 177.584 0.100 0.000 1.198 133 A CA 2.007 54.181 52.037 0.228 0.000 0.647 133 A CB -0.766 18.355 19.000 0.202 0.000 0.825 133 A HN 0.412 nan 8.150 nan 0.000 0.456 134 I N -0.963 119.663 120.570 0.094 0.000 2.142 134 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 134 I C 2.473 178.626 176.117 0.060 0.000 1.078 134 I CA 1.444 62.780 61.300 0.060 0.000 1.343 134 I CB -0.401 37.638 38.000 0.066 0.000 1.046 134 I HN 0.192 nan 8.210 nan 0.000 0.405 135 K N 0.810 121.256 120.400 0.077 0.000 2.074 135 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 135 K C 2.115 178.752 176.600 0.061 0.000 1.048 135 K CA 1.701 58.031 56.287 0.072 0.000 0.926 135 K CB -0.317 32.227 32.500 0.074 0.000 0.713 135 K HN 0.521 nan 8.250 nan 0.000 0.444 136 Q N -0.205 119.636 119.800 0.068 0.000 1.994 136 Q HA -0.029 4.311 4.340 -0.000 0.000 0.198 136 Q C 2.238 178.255 176.000 0.029 0.000 0.976 136 Q CA 1.151 56.986 55.803 0.054 0.000 0.828 136 Q CB -0.263 28.518 28.738 0.073 0.000 0.894 136 Q HN 0.300 nan 8.270 nan 0.000 0.432 137 A N 0.739 123.570 122.820 0.017 0.000 1.927 137 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 137 A C 2.361 179.946 177.584 0.002 0.000 1.185 137 A CA 1.910 53.944 52.037 -0.006 0.000 0.639 137 A CB -0.982 18.006 19.000 -0.019 0.000 0.820 137 A HN 0.232 nan 8.150 nan 0.000 0.451 138 V N -0.649 119.274 119.914 0.015 0.000 2.358 138 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 138 V C 2.689 178.798 176.094 0.024 0.000 1.047 138 V CA 2.260 64.572 62.300 0.020 0.000 1.035 138 V CB -0.755 31.085 31.823 0.028 0.000 0.658 138 V HN 0.671 nan 8.190 nan 0.000 0.452 139 Q N 0.371 120.188 119.800 0.029 0.000 2.096 139 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 139 Q C 2.288 178.299 176.000 0.018 0.000 0.982 139 Q CA 1.867 57.687 55.803 0.028 0.000 0.850 139 Q CB -0.291 28.466 28.738 0.032 0.000 0.901 139 Q HN 0.538 nan 8.270 nan 0.000 0.422 140 R N -1.136 119.371 120.500 0.011 0.000 2.070 140 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 140 R C 2.297 178.597 176.300 -0.000 0.000 1.138 140 R CA 1.651 57.752 56.100 0.002 0.000 0.936 140 R CB -0.629 29.666 30.300 -0.008 0.000 0.839 140 R HN 0.154 nan 8.270 nan 0.000 0.429 141 V N 1.104 121.018 119.914 -0.000 0.000 2.332 141 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 141 V C 2.363 178.461 176.094 0.008 0.000 1.055 141 V CA 1.514 63.815 62.300 0.000 0.000 1.038 141 V CB -0.353 31.472 31.823 0.004 0.000 0.651 141 V HN 0.341 nan 8.190 nan 0.000 0.450 142 M N -0.747 118.864 119.600 0.017 0.000 2.374 142 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 142 M C 2.058 178.367 176.300 0.015 0.000 1.067 142 M CA 1.360 56.673 55.300 0.023 0.000 1.103 142 M CB -0.981 31.639 32.600 0.034 0.000 1.402 142 M HN 0.450 nan 8.290 nan 0.000 0.444 143 E N -0.096 120.110 120.200 0.010 0.000 2.076 143 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 143 E C 0.502 177.102 176.600 -0.000 0.000 0.979 143 E CA 0.546 56.949 56.400 0.006 0.000 0.807 143 E CB 0.282 29.986 29.700 0.006 0.000 0.761 143 E HN 0.231 nan 8.360 nan 0.000 0.454 144 S N 0.953 116.650 115.700 -0.004 0.000 3.864 144 S HA 0.331 4.801 4.470 -0.000 0.000 0.202 144 S C 0.555 175.146 174.600 -0.015 0.000 1.402 144 S CA 0.118 58.312 58.200 -0.010 0.000 1.072 144 S CB -0.411 62.781 63.200 -0.013 0.000 1.383 144 S HN 0.579 nan 8.310 nan 0.000 0.458 145 G N 1.710 110.502 108.800 -0.013 0.000 2.536 145 G HA2 0.052 4.012 3.960 -0.000 0.000 0.277 145 G HA3 0.052 4.012 3.960 -0.000 0.000 0.277 145 G C 0.166 175.051 174.900 -0.025 0.000 1.155 145 G CA -0.361 44.726 45.100 -0.022 0.000 0.960 145 G HN 1.909 nan 8.290 nan 0.000 0.544 146 A N -1.429 121.362 122.820 -0.049 0.000 2.437 146 A HA 0.065 4.385 4.320 -0.000 0.000 0.686 146 A C 0.702 178.251 177.584 -0.058 0.000 0.152 146 A CA 2.096 54.096 52.037 -0.063 0.000 0.079 146 A CB -0.886 18.104 19.000 -0.018 0.000 3.971 146 A HN 1.663 nan 8.150 nan 0.000 0.548 147 K N 0.659 120.982 120.400 -0.127 0.000 2.374 147 K HA 0.417 4.737 4.320 -0.000 0.000 0.196 147 K C 0.818 177.547 176.600 0.216 0.000 1.023 147 K CA 0.830 57.092 56.287 -0.041 0.000 1.103 147 K CB 0.617 32.947 32.500 -0.282 0.000 0.848 147 K HN 1.877 nan 8.250 nan 0.000 0.528 148 G N -0.042 108.883 108.800 0.208 0.000 2.358 148 G HA2 0.521 4.481 3.960 -0.000 0.000 0.301 148 G HA3 0.521 4.481 3.960 -0.000 0.000 0.301 148 G C -1.923 173.099 174.900 0.203 0.000 1.539 148 G CA -0.367 44.885 45.100 0.253 0.000 0.893 148 G HN 0.103 nan 8.290 nan 0.000 0.636 149 A N 0.347 123.245 122.820 0.131 0.000 2.581 149 A HA 0.993 5.313 4.320 -0.000 0.000 0.290 149 A C -0.959 176.646 177.584 0.035 0.000 1.119 149 A CA -0.237 51.861 52.037 0.101 0.000 0.670 149 A CB 2.248 21.291 19.000 0.071 0.000 1.280 149 A HN 1.448 nan 8.150 nan 0.000 0.425 150 K N 0.220 120.632 120.400 0.021 0.000 2.589 150 K HA 0.601 4.921 4.320 -0.000 0.000 0.265 150 K C -2.186 174.388 176.600 -0.043 0.000 0.935 150 K CA -0.461 55.762 56.287 -0.107 0.000 0.850 150 K CB 2.116 34.433 32.500 -0.306 0.000 1.372 150 K HN 0.746 nan 8.250 nan 0.000 0.420 151 V N 4.232 124.075 119.914 -0.118 0.000 2.876 151 V HA 0.637 4.757 4.120 -0.000 0.000 0.312 151 V C -0.723 175.301 176.094 -0.116 0.000 1.085 151 V CA -0.820 61.446 62.300 -0.056 0.000 0.945 151 V CB 1.937 33.741 31.823 -0.032 0.000 1.017 151 V HN 0.685 nan 8.190 nan 0.000 0.428 152 I N 2.885 123.430 120.570 -0.041 0.000 2.571 152 I HA 0.515 4.684 4.170 -0.000 0.000 0.289 152 I C -0.888 175.255 176.117 0.044 0.000 1.115 152 I CA -0.671 60.612 61.300 -0.028 0.000 1.045 152 I CB 2.250 40.229 38.000 -0.035 0.000 1.238 152 I HN 0.272 nan 8.210 nan 0.000 0.424 153 V N 4.590 124.540 119.914 0.060 0.000 2.630 153 V HA 0.409 4.529 4.120 -0.000 0.000 0.305 153 V C 0.664 176.819 176.094 0.102 0.000 1.046 153 V CA -0.309 62.037 62.300 0.078 0.000 0.934 153 V CB 1.908 33.775 31.823 0.073 0.000 1.003 153 V HN 0.967 nan 8.190 nan 0.000 0.451 154 S N 3.917 119.686 115.700 0.116 0.000 2.106 154 S HA 0.418 4.888 4.470 -0.000 0.000 0.185 154 S C 0.484 175.144 174.600 0.100 0.000 1.399 154 S CA 0.364 58.635 58.200 0.118 0.000 1.494 154 S CB -0.069 63.212 63.200 0.134 0.000 0.576 154 S HN 1.225 nan 8.310 nan 0.000 0.391 155 G N -2.377 106.481 108.800 0.096 0.000 2.569 155 G HA2 0.628 4.588 3.960 -0.000 0.000 0.300 155 G HA3 0.628 4.588 3.960 -0.000 0.000 0.300 155 G C -0.492 174.454 174.900 0.077 0.000 1.269 155 G CA -1.000 44.145 45.100 0.075 0.000 0.959 155 G HN 0.619 nan 8.290 nan 0.000 0.478 156 R N -0.860 119.656 120.500 0.027 0.000 3.496 156 R HA -0.131 4.209 4.340 -0.000 0.000 0.439 156 R C 0.219 176.457 176.300 -0.104 0.000 1.025 156 R CA -0.038 56.033 56.100 -0.048 0.000 1.004 156 R CB -1.762 28.560 30.300 0.037 0.000 1.753 156 R HN 0.592 nan 8.270 nan 0.000 0.495 157 I N 1.555 122.114 120.570 -0.019 0.000 2.943 157 I HA -0.151 4.019 4.170 -0.000 0.000 0.296 157 I C 1.615 177.689 176.117 -0.072 0.000 1.220 157 I CA 2.138 63.439 61.300 0.002 0.000 1.409 157 I CB 0.149 38.166 38.000 0.027 0.000 1.374 157 I HN 0.614 nan 8.210 nan 0.000 0.545 158 G N 4.587 113.352 108.800 -0.058 0.000 2.148 158 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 158 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 158 G C 0.926 175.644 174.900 -0.304 0.000 0.981 158 G CA 0.205 45.249 45.100 -0.094 0.000 0.670 158 G HN 1.608 nan 8.290 nan 0.000 0.528 159 G N -1.343 106.989 108.800 -0.779 0.000 2.147 159 G HA2 0.190 4.150 3.960 -0.000 0.000 0.244 159 G HA3 0.190 4.150 3.960 -0.000 0.000 0.244 159 G C 0.776 175.356 174.900 -0.532 0.000 1.005 159 G CA 1.093 45.420 45.100 -1.288 0.000 0.713 159 G HN 2.320 nan 8.290 nan 0.000 0.515 160 A N -0.348 122.273 122.820 -0.332 0.000 2.425 160 A HA 0.634 4.954 4.320 -0.000 0.000 0.249 160 A C 1.219 178.722 177.584 -0.135 0.000 1.084 160 A CA 0.902 52.838 52.037 -0.169 0.000 0.781 160 A CB 0.317 19.253 19.000 -0.107 0.000 1.019 160 A HN 0.480 nan 8.150 nan 0.000 0.490 161 E N 0.286 120.438 120.200 -0.081 0.000 2.110 161 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 161 E C 0.458 177.041 176.600 -0.029 0.000 0.988 161 E CA 1.067 57.440 56.400 -0.045 0.000 0.804 161 E CB 0.082 29.766 29.700 -0.026 0.000 0.745 161 E HN 0.708 nan 8.360 nan 0.000 0.458 162 Q N 0.745 120.528 119.800 -0.028 0.000 2.361 162 Q HA 0.269 4.609 4.340 -0.000 0.000 0.250 162 Q C -1.058 174.937 176.000 -0.009 0.000 1.023 162 Q CA -0.240 55.555 55.803 -0.013 0.000 0.915 162 Q CB 0.989 29.721 28.738 -0.010 0.000 1.238 162 Q HN 0.153 nan 8.270 nan 0.000 0.451 163 A N 4.750 127.573 122.820 0.006 0.000 2.507 163 A HA 0.349 4.669 4.320 -0.000 0.000 0.235 163 A C 0.009 177.608 177.584 0.025 0.000 1.070 163 A CA 0.328 52.377 52.037 0.021 0.000 0.768 163 A CB 0.383 19.405 19.000 0.036 0.000 1.011 163 A HN 0.924 nan 8.150 nan 0.000 0.502 164 R N -0.824 119.698 120.500 0.037 0.000 3.407 164 R HA 0.760 5.100 4.340 -0.000 0.000 0.249 164 R C -1.378 174.963 176.300 0.068 0.000 1.359 164 R CA -0.681 55.446 56.100 0.045 0.000 1.012 164 R CB 1.351 31.674 30.300 0.037 0.000 1.511 164 R HN 0.623 nan 8.270 nan 0.000 0.474 165 T N 1.162 115.765 114.554 0.083 0.000 4.266 165 T HA 0.124 4.474 4.350 -0.000 0.000 0.368 165 T C -1.835 172.952 174.700 0.146 0.000 0.992 165 T CA -0.570 61.598 62.100 0.114 0.000 1.044 165 T CB 1.618 70.562 68.868 0.127 0.000 1.150 165 T HN 0.338 nan 8.240 nan 0.000 0.470 166 E N 1.555 121.839 120.200 0.141 0.000 2.216 166 E HA 0.591 4.941 4.350 -0.000 0.000 0.279 166 E C -0.473 176.256 176.600 0.216 0.000 0.997 166 E CA -0.439 56.063 56.400 0.170 0.000 0.817 166 E CB 0.957 30.731 29.700 0.123 0.000 1.096 166 E HN 0.522 nan 8.360 nan 0.000 0.393 167 W N 3.057 124.372 121.300 0.026 0.000 1.779 167 W HA 0.578 5.238 4.660 -0.000 0.000 0.644 167 W C -0.219 176.315 176.519 0.025 0.000 1.383 167 W CA 1.051 58.407 57.345 0.020 0.000 1.030 167 W CB -0.212 29.252 29.460 0.007 0.000 3.501 167 W HN 0.616 nan 8.180 nan 0.000 0.758 168 A N 0.066 123.125 122.820 0.398 0.000 2.435 168 A HA 0.407 4.727 4.320 -0.000 0.000 0.686 168 A C -0.712 176.873 177.584 0.001 0.000 0.138 168 A CA -0.288 51.875 52.037 0.210 0.000 0.026 168 A CB -1.754 17.313 19.000 0.111 0.000 3.973 168 A HN 1.801 nan 8.150 nan 0.000 0.548 169 A N 2.909 125.797 122.820 0.113 0.000 2.582 169 A HA 0.795 5.115 4.320 -0.000 0.000 0.297 169 A C -0.759 176.889 177.584 0.107 0.000 1.059 169 A CA 0.077 52.119 52.037 0.009 0.000 0.705 169 A CB 1.075 19.946 19.000 -0.215 0.000 1.279 169 A HN 1.429 nan 8.150 nan 0.000 0.404 170 Q N 0.095 119.939 119.800 0.073 0.000 2.528 170 Q HA 0.683 5.023 4.340 -0.000 0.000 0.289 170 Q C 0.707 176.763 176.000 0.093 0.000 1.091 170 Q CA -0.324 55.531 55.803 0.087 0.000 0.797 170 Q CB 2.219 31.002 28.738 0.075 0.000 1.466 170 Q HN 2.372 nan 8.270 nan 0.000 0.436 171 G N 1.125 109.982 108.800 0.095 0.000 2.583 171 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.292 171 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.292 171 G C -0.566 174.401 174.900 0.110 0.000 1.203 171 G CA -0.027 45.143 45.100 0.117 0.000 0.987 171 G HN 0.527 nan 8.290 nan 0.000 0.554 172 R N -0.916 119.678 120.500 0.157 0.000 2.803 172 R HA 0.640 4.980 4.340 -0.000 0.000 0.276 172 R C -1.048 175.195 176.300 -0.093 0.000 0.978 172 R CA -0.501 55.602 56.100 0.005 0.000 0.939 172 R CB 2.494 32.750 30.300 -0.074 0.000 1.179 172 R HN 0.695 nan 8.270 nan 0.000 0.472 173 V N 1.732 121.516 119.914 -0.216 0.000 2.939 173 V HA 0.118 4.238 4.120 -0.000 0.000 0.320 173 V C -2.242 173.731 176.094 -0.202 0.000 1.101 173 V CA -0.981 61.205 62.300 -0.190 0.000 1.345 173 V CB 1.146 32.927 31.823 -0.070 0.000 1.079 173 V HN 0.748 nan 8.190 nan 0.000 0.549 174 P HA 0.160 nan 4.420 nan 0.000 0.244 174 P C 1.216 178.501 177.300 -0.026 0.000 1.723 174 P CA 0.092 63.093 63.100 -0.165 0.000 1.110 174 P CB 0.524 32.084 31.700 -0.234 0.000 1.972 175 L N 0.625 121.874 121.223 0.043 0.000 2.263 175 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 175 L C 1.810 178.748 176.870 0.113 0.000 1.111 175 L CA 1.562 56.459 54.840 0.095 0.000 0.773 175 L CB -1.052 41.042 42.059 0.059 0.000 0.906 175 L HN 0.366 nan 8.230 nan 0.000 0.439 176 H N -1.178 117.908 119.070 0.027 0.000 2.548 176 H HA 0.037 4.593 4.556 -0.000 0.000 0.268 176 H C 0.526 175.940 175.328 0.142 0.000 0.975 176 H CA 0.226 56.312 56.048 0.062 0.000 1.195 176 H CB 0.014 29.779 29.762 0.005 0.000 1.397 176 H HN 0.108 nan 8.280 nan 0.000 0.572 177 T N 2.042 116.710 114.554 0.191 0.000 2.780 177 T HA 0.049 4.399 4.350 -0.000 0.000 0.294 177 T C 1.283 176.056 174.700 0.121 0.000 0.949 177 T CA -0.464 61.714 62.100 0.129 0.000 1.074 177 T CB 1.185 70.085 68.868 0.053 0.000 0.910 177 T HN 0.081 nan 8.240 nan 0.000 0.501 178 L N 3.065 124.325 121.223 0.061 0.000 2.027 178 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 178 L C 2.029 178.870 176.870 -0.047 0.000 1.074 178 L CA 1.756 56.548 54.840 -0.081 0.000 0.745 178 L CB -0.745 41.226 42.059 -0.147 0.000 0.898 178 L HN 0.705 nan 8.230 nan 0.000 0.433 179 R N -0.233 120.271 120.500 0.007 0.000 4.779 179 R HA 0.347 4.687 4.340 -0.000 0.000 0.217 179 R C 1.039 177.401 176.300 0.105 0.000 1.934 179 R CA 0.538 56.659 56.100 0.034 0.000 1.623 179 R CB -0.346 29.977 30.300 0.039 0.000 1.364 179 R HN 0.094 nan 8.270 nan 0.000 0.799 180 A N 1.457 124.350 122.820 0.121 0.000 1.901 180 A HA -0.012 4.308 4.320 -0.000 0.000 0.210 180 A C 0.678 178.443 177.584 0.302 0.000 1.208 180 A CA 0.351 52.536 52.037 0.246 0.000 0.644 180 A CB -0.028 19.073 19.000 0.168 0.000 0.863 180 A HN 0.650 nan 8.150 nan 0.000 0.454 181 N N -0.663 118.135 118.700 0.163 0.000 2.573 181 N HA -0.136 4.604 4.740 -0.000 0.000 0.275 181 N C -1.030 174.589 175.510 0.182 0.000 1.208 181 N CA 0.584 53.703 53.050 0.114 0.000 0.688 181 N CB -1.610 36.913 38.487 0.061 0.000 0.882 181 N HN 0.434 nan 8.380 nan 0.000 0.548 182 I N 1.297 121.976 120.570 0.181 0.000 2.448 182 I HA 0.170 4.340 4.170 -0.000 0.000 0.281 182 I C 0.188 176.391 176.117 0.144 0.000 1.027 182 I CA -0.946 60.485 61.300 0.220 0.000 1.111 182 I CB 1.211 39.375 38.000 0.274 0.000 1.236 182 I HN 0.259 nan 8.210 nan 0.000 0.452 183 D N 5.352 125.810 120.400 0.097 0.000 2.424 183 D HA 0.035 4.675 4.640 -0.000 0.000 0.244 183 D C -1.137 175.188 176.300 0.041 0.000 1.134 183 D CA 0.650 54.683 54.000 0.056 0.000 0.881 183 D CB 0.692 41.498 40.800 0.010 0.000 1.191 183 D HN 0.342 nan 8.370 nan 0.000 0.445 184 Y N 1.611 121.844 120.300 -0.113 0.000 2.446 184 Y HA 0.609 5.159 4.550 -0.000 0.000 0.345 184 Y C -0.376 175.420 175.900 -0.173 0.000 0.984 184 Y CA -0.660 57.272 58.100 -0.279 0.000 1.058 184 Y CB 2.021 40.271 38.460 -0.351 0.000 1.220 184 Y HN 0.377 nan 8.280 nan 0.000 0.455 185 G N 5.473 113.667 108.800 -1.010 0.000 2.733 185 G HA2 0.414 4.374 3.960 -0.000 0.000 0.289 185 G HA3 0.414 4.374 3.960 -0.000 0.000 0.289 185 G C -2.477 171.988 174.900 -0.725 0.000 1.473 185 G CA -0.591 44.133 45.100 -0.626 0.000 1.123 185 G HN 0.581 nan 8.290 nan 0.000 0.544 186 F N 2.942 122.565 119.950 -0.546 0.000 2.422 186 F HA 0.814 5.341 4.527 -0.000 0.000 0.333 186 F C -0.008 175.708 175.800 -0.141 0.000 1.095 186 F CA -1.004 56.810 58.000 -0.310 0.000 1.038 186 F CB 2.043 41.005 39.000 -0.064 0.000 1.156 186 F HN 0.682 nan 8.300 nan 0.000 0.483 187 A N 7.207 129.250 122.820 -1.295 0.000 2.398 187 A HA 0.550 4.870 4.320 -0.000 0.000 0.301 187 A C -0.947 175.958 177.584 -1.132 0.000 1.041 187 A CA -0.705 50.799 52.037 -0.888 0.000 0.711 187 A CB 0.918 19.654 19.000 -0.439 0.000 1.240 187 A HN 0.959 nan 8.150 nan 0.000 0.420 188 L N 1.372 122.203 121.223 -0.653 0.000 2.584 188 L HA 0.539 4.879 4.340 -0.000 0.000 0.153 188 L C 0.939 177.692 176.870 -0.196 0.000 1.336 188 L CA 0.831 55.492 54.840 -0.298 0.000 2.295 188 L CB 0.403 42.430 42.059 -0.054 0.000 2.581 188 L HN 1.335 nan 8.230 nan 0.000 0.640 189 A N 0.210 122.975 122.820 -0.092 0.000 1.771 189 A HA 0.147 4.467 4.320 -0.000 0.000 0.235 189 A C -0.492 177.059 177.584 -0.054 0.000 2.735 189 A CA -0.622 51.373 52.037 -0.069 0.000 2.150 189 A CB -0.750 18.218 19.000 -0.052 0.000 0.314 189 A HN 0.529 nan 8.150 nan 0.000 0.973 190 R N 0.725 121.186 120.500 -0.065 0.000 2.623 190 R HA 0.504 4.844 4.340 -0.000 0.000 0.271 190 R C 0.681 176.901 176.300 -0.133 0.000 1.043 190 R CA 1.033 57.086 56.100 -0.078 0.000 1.083 190 R CB 0.647 30.907 30.300 -0.067 0.000 0.974 190 R HN 0.852 nan 8.270 nan 0.000 0.436 191 T N -2.507 111.914 114.554 -0.221 0.000 2.841 191 T HA 0.128 4.478 4.350 -0.000 0.000 0.296 191 T C 1.264 175.721 174.700 -0.404 0.000 1.166 191 T CA -0.386 61.477 62.100 -0.395 0.000 1.007 191 T CB 1.611 70.002 68.868 -0.795 0.000 1.253 191 T HN 0.653 nan 8.240 nan 0.000 0.511 192 T N -0.240 114.079 114.554 -0.393 0.000 2.881 192 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 192 T C 1.593 176.214 174.700 -0.130 0.000 1.068 192 T CA 1.770 63.751 62.100 -0.198 0.000 1.131 192 T CB -0.871 67.945 68.868 -0.087 0.000 0.871 192 T HN 0.854 nan 8.240 nan 0.000 0.479 193 Y N 0.696 121.008 120.300 0.019 0.000 2.497 193 Y HA 0.701 5.251 4.550 -0.000 0.000 0.265 193 Y C 1.266 177.178 175.900 0.021 0.000 1.111 193 Y CA -0.886 57.226 58.100 0.019 0.000 1.288 193 Y CB -0.357 38.115 38.460 0.020 0.000 1.082 193 Y HN 0.416 nan 8.280 nan 0.000 0.536 194 G N -0.165 108.665 108.800 0.049 0.000 2.725 194 G HA2 0.470 4.429 3.960 -0.000 0.000 0.098 194 G HA3 0.470 4.429 3.960 -0.000 0.000 0.098 194 G C -1.681 173.233 174.900 0.023 0.000 1.188 194 G CA 0.024 45.198 45.100 0.123 0.000 1.237 194 G HN 0.076 nan 8.290 nan 0.000 0.596 195 V N 0.971 120.940 119.914 0.092 0.000 3.000 195 V HA 0.655 4.775 4.120 -0.000 0.000 0.300 195 V C -1.131 175.032 176.094 0.116 0.000 1.251 195 V CA -0.658 61.682 62.300 0.065 0.000 0.972 195 V CB 1.990 33.853 31.823 0.068 0.000 1.065 195 V HN 0.671 nan 8.190 nan 0.000 0.431 196 L N 2.404 123.687 121.223 0.100 0.000 2.388 196 L HA 0.831 5.171 4.340 -0.000 0.000 0.264 196 L C 0.357 177.295 176.870 0.114 0.000 0.998 196 L CA -0.205 54.706 54.840 0.120 0.000 0.817 196 L CB 2.214 44.344 42.059 0.118 0.000 1.338 196 L HN 0.862 nan 8.230 nan 0.000 0.414 197 G N 1.047 109.949 108.800 0.171 0.000 2.400 197 G HA2 0.623 4.583 3.960 -0.000 0.000 0.333 197 G HA3 0.623 4.583 3.960 -0.000 0.000 0.333 197 G C -1.113 173.866 174.900 0.133 0.000 1.143 197 G CA -0.332 44.937 45.100 0.281 0.000 0.914 197 G HN 0.263 nan 8.290 nan 0.000 0.480 198 V N 2.087 121.927 119.914 -0.124 0.000 2.482 198 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 198 V C -0.248 175.773 176.094 -0.122 0.000 1.026 198 V CA -1.015 61.212 62.300 -0.122 0.000 0.856 198 V CB 1.380 33.084 31.823 -0.199 0.000 1.001 198 V HN 0.693 nan 8.190 nan 0.000 0.424 199 K N 2.972 123.408 120.400 0.060 0.000 2.118 199 K HA 0.917 5.237 4.320 -0.000 0.000 0.254 199 K C -0.435 176.119 176.600 -0.077 0.000 0.961 199 K CA -0.625 55.672 56.287 0.017 0.000 0.876 199 K CB 2.620 35.299 32.500 0.298 0.000 1.077 199 K HN 0.791 nan 8.250 nan 0.000 0.440 200 A N 2.360 124.983 122.820 -0.328 0.000 2.427 200 A HA 0.597 4.917 4.320 -0.000 0.000 0.298 200 A C -1.857 175.561 177.584 -0.276 0.000 1.036 200 A CA -0.690 51.245 52.037 -0.171 0.000 0.701 200 A CB 0.701 19.582 19.000 -0.198 0.000 1.250 200 A HN 0.598 nan 8.150 nan 0.000 0.412 201 Y N 1.317 121.568 120.300 -0.081 0.000 2.376 201 Y HA 0.665 5.215 4.550 -0.000 0.000 0.340 201 Y C -0.119 175.794 175.900 0.021 0.000 0.965 201 Y CA -0.974 57.128 58.100 0.003 0.000 1.078 201 Y CB 1.917 40.390 38.460 0.023 0.000 1.193 201 Y HN 0.520 nan 8.280 nan 0.000 0.452 202 I N 4.558 125.230 120.570 0.170 0.000 2.468 202 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 202 I C -1.277 174.963 176.117 0.205 0.000 1.038 202 I CA -0.746 60.640 61.300 0.143 0.000 1.083 202 I CB 1.444 39.476 38.000 0.054 0.000 1.223 202 I HN 0.419 nan 8.210 nan 0.000 0.443 203 F N 9.382 129.371 119.950 0.064 0.000 2.390 203 F HA 0.587 5.114 4.527 -0.000 0.000 0.361 203 F C -0.824 174.999 175.800 0.037 0.000 1.124 203 F CA -1.210 56.825 58.000 0.058 0.000 1.149 203 F CB 0.688 39.725 39.000 0.062 0.000 1.160 203 F HN 0.267 nan 8.300 nan 0.000 0.501 204 L N 4.808 125.815 121.223 -0.360 0.000 2.401 204 L HA 0.879 5.219 4.340 -0.000 0.000 0.263 204 L C -0.063 176.537 176.870 -0.451 0.000 1.004 204 L CA -0.854 53.743 54.840 -0.405 0.000 0.881 204 L CB 0.909 42.869 42.059 -0.165 0.000 1.219 204 L HN 0.942 nan 8.230 nan 0.000 0.441 205 G N 0.913 109.324 108.800 -0.649 0.000 2.977 205 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 205 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 205 G C -0.122 174.652 174.900 -0.211 0.000 1.088 205 G CA 0.257 45.140 45.100 -0.363 0.000 0.845 205 G HN 0.916 nan 8.290 nan 0.000 0.565 206 E N 0.225 120.414 120.200 -0.018 0.000 2.928 206 E HA 0.226 4.576 4.350 -0.000 0.000 0.352 206 E C 1.703 178.358 176.600 0.092 0.000 0.523 206 E CA 0.180 56.687 56.400 0.179 0.000 2.011 206 E CB -0.023 29.822 29.700 0.242 0.000 1.898 206 E HN 0.860 nan 8.360 nan 0.000 0.516 207 V N 1.272 121.229 119.914 0.073 0.000 3.975 207 V HA -0.138 3.982 4.120 -0.000 0.000 0.209 207 V C 0.540 176.650 176.094 0.027 0.000 0.934 207 V CA 1.711 64.037 62.300 0.044 0.000 0.996 207 V CB -2.820 29.022 31.823 0.032 0.000 0.687 207 V HN 0.420 nan 8.190 nan 0.000 0.470 208 I N 0.000 120.587 120.570 0.028 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