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 1xnq_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.896 174.900 -0.007 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 N N -1.016 117.678 118.700 -0.010 0.000 3.121 3 N HA 0.654 5.394 4.740 -0.000 0.000 0.324 3 N C -0.939 174.549 175.510 -0.036 0.000 1.372 3 N CA -0.777 52.255 53.050 -0.028 0.000 0.671 3 N CB 0.769 39.235 38.487 -0.035 0.000 1.310 3 N HN 0.661 nan 8.380 nan 0.000 0.494 4 K N 0.276 120.635 120.400 -0.067 0.000 5.562 4 K HA -0.094 4.226 4.320 -0.000 0.000 0.886 4 K C -1.181 175.349 176.600 -0.116 0.000 2.047 4 K CA -0.035 56.199 56.287 -0.089 0.000 1.538 4 K CB -1.088 31.396 32.500 -0.026 0.000 2.666 4 K HN 0.530 nan 8.250 nan 0.000 0.211 5 I N -0.520 119.939 120.570 -0.184 0.000 3.021 5 I HA 0.269 4.439 4.170 -0.000 0.000 0.303 5 I C 0.870 176.902 176.117 -0.141 0.000 1.044 5 I CA -0.401 60.808 61.300 -0.152 0.000 1.266 5 I CB 0.231 38.111 38.000 -0.200 0.000 1.447 5 I HN 0.412 nan 8.210 nan 0.000 0.593 6 H N 4.557 123.506 119.070 -0.202 0.000 2.975 6 H HA 0.162 4.718 4.556 -0.000 0.000 0.303 6 H C -1.641 173.562 175.328 -0.208 0.000 1.023 6 H CA -0.850 54.998 56.048 -0.333 0.000 1.473 6 H CB 0.822 30.395 29.762 -0.314 0.000 1.498 6 H HN 0.439 nan 8.280 nan 0.000 0.549 7 P HA -0.160 nan 4.420 nan 0.000 0.225 7 P C 1.041 178.368 177.300 0.046 0.000 1.148 7 P CA 1.185 64.273 63.100 -0.019 0.000 0.779 7 P CB 0.486 32.160 31.700 -0.043 0.000 0.780 8 I N 0.038 120.650 120.570 0.070 0.000 2.272 8 I HA -0.055 4.115 4.170 -0.000 0.000 0.235 8 I C 2.790 178.882 176.117 -0.041 0.000 1.071 8 I CA 1.426 62.767 61.300 0.068 0.000 1.374 8 I CB -1.379 36.721 38.000 0.168 0.000 1.121 8 I HN -0.043 nan 8.210 nan 0.000 0.420 9 G N 1.028 109.797 108.800 -0.052 0.000 2.547 9 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.221 9 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.221 9 G C 1.579 176.446 174.900 -0.055 0.000 1.140 9 G CA 0.875 45.894 45.100 -0.135 0.000 0.760 9 G HN 0.347 nan 8.290 nan 0.000 0.583 10 F N 0.880 120.763 119.950 -0.113 0.000 2.583 10 F HA 0.164 4.691 4.527 -0.000 0.000 0.297 10 F C 2.342 178.082 175.800 -0.100 0.000 1.131 10 F CA 0.686 58.624 58.000 -0.103 0.000 1.467 10 F CB 0.145 39.087 39.000 -0.096 0.000 1.097 10 F HN 0.049 nan 8.300 nan 0.000 0.586 11 R N -1.069 119.280 120.500 -0.252 0.000 2.509 11 R HA 0.216 4.556 4.340 -0.000 0.000 0.297 11 R C 2.032 178.167 176.300 -0.275 0.000 0.951 11 R CA -0.043 55.869 56.100 -0.313 0.000 1.103 11 R CB 0.154 30.349 30.300 -0.174 0.000 1.283 11 R HN 0.273 nan 8.270 nan 0.000 0.534 12 L N -0.248 120.764 121.223 -0.351 0.000 2.030 12 L HA -0.284 4.056 4.340 -0.000 0.000 0.222 12 L C 2.265 178.946 176.870 -0.316 0.000 1.082 12 L CA 1.997 56.503 54.840 -0.557 0.000 0.785 12 L CB -0.818 40.686 42.059 -0.924 0.000 0.895 12 L HN 0.409 nan 8.230 nan 0.000 0.439 13 G N -0.780 107.930 108.800 -0.150 0.000 2.470 13 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.220 13 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.220 13 G C 0.951 175.859 174.900 0.013 0.000 1.121 13 G CA 0.625 45.745 45.100 0.033 0.000 0.766 13 G HN 0.167 nan 8.290 nan 0.000 0.553 14 I N -0.917 119.613 120.570 -0.067 0.000 3.814 14 I HA 0.192 4.362 4.170 -0.000 0.000 0.268 14 I C 1.404 177.496 176.117 -0.043 0.000 1.133 14 I CA 0.057 61.330 61.300 -0.045 0.000 1.236 14 I CB -0.420 37.534 38.000 -0.077 0.000 1.379 14 I HN 0.057 nan 8.210 nan 0.000 0.463 15 T N 0.972 115.510 114.554 -0.026 0.000 2.467 15 T HA -0.143 4.207 4.350 -0.000 0.000 0.412 15 T C 0.248 174.939 174.700 -0.014 0.000 0.874 15 T CA 0.732 62.829 62.100 -0.005 0.000 3.944 15 T CB -0.981 67.895 68.868 0.013 0.000 0.544 15 T HN 0.744 nan 8.240 nan 0.000 0.197 16 R N -0.262 120.228 120.500 -0.016 0.000 5.680 16 R HA 0.189 4.529 4.340 -0.000 0.000 0.244 16 R C -2.328 173.955 176.300 -0.029 0.000 0.922 16 R CA -0.344 55.738 56.100 -0.031 0.000 1.444 16 R CB 0.338 30.595 30.300 -0.072 0.000 1.198 16 R HN 0.332 nan 8.270 nan 0.000 0.733 17 D N 2.420 122.845 120.400 0.041 0.000 2.414 17 D HA 0.380 5.020 4.640 -0.000 0.000 0.241 17 D C 0.240 176.652 176.300 0.188 0.000 1.008 17 D CA -0.351 53.779 54.000 0.215 0.000 1.001 17 D CB 0.871 41.829 40.800 0.263 0.000 1.277 17 D HN 0.230 nan 8.370 nan 0.000 0.538 18 W N 0.313 121.597 121.300 -0.026 0.000 1.718 18 W HA -0.001 4.659 4.660 0.000 0.000 0.341 18 W C 1.095 177.608 176.519 -0.009 0.000 1.432 18 W CA -0.068 57.258 57.345 -0.031 0.000 1.578 18 W CB 0.368 29.791 29.460 -0.060 0.000 1.410 18 W HN 0.349 nan 8.180 nan 0.000 0.729 19 E N -0.228 120.123 120.200 0.252 0.000 2.548 19 E HA 0.115 4.465 4.350 -0.000 0.000 0.206 19 E C -0.841 175.885 176.600 0.210 0.000 1.005 19 E CA 0.119 56.623 56.400 0.172 0.000 0.951 19 E CB 0.649 30.419 29.700 0.116 0.000 1.035 19 E HN 0.112 nan 8.360 nan 0.000 0.470 20 S N 0.353 116.182 115.700 0.216 0.000 2.481 20 S HA 0.201 4.670 4.470 -0.000 0.000 0.262 20 S C -0.301 174.234 174.600 -0.110 0.000 1.061 20 S CA -0.770 57.534 58.200 0.174 0.000 1.039 20 S CB 0.727 64.080 63.200 0.254 0.000 1.170 20 S HN 0.080 nan 8.310 nan 0.000 0.437 21 R N 1.259 121.743 120.500 -0.027 0.000 2.466 21 R HA 0.208 4.548 4.340 -0.000 0.000 0.279 21 R C 0.234 176.464 176.300 -0.116 0.000 0.976 21 R CA -0.425 55.582 56.100 -0.155 0.000 1.081 21 R CB -0.037 30.236 30.300 -0.046 0.000 1.215 21 R HN 0.722 nan 8.270 nan 0.000 0.546 22 W N 0.170 121.426 121.300 -0.073 0.000 2.315 22 W HA 0.379 5.039 4.660 -0.000 0.000 0.316 22 W C -0.563 175.904 176.519 -0.086 0.000 1.211 22 W CA -1.831 55.478 57.345 -0.060 0.000 1.201 22 W CB -0.067 29.351 29.460 -0.069 0.000 1.184 22 W HN -0.033 nan 8.180 nan 0.000 0.544 23 Y N 2.638 122.975 120.300 0.062 0.000 2.326 23 Y HA 0.590 5.140 4.550 -0.000 0.000 0.324 23 Y C -0.196 175.792 175.900 0.148 0.000 1.291 23 Y CA 0.058 58.141 58.100 -0.027 0.000 1.348 23 Y CB 1.285 39.735 38.460 -0.017 0.000 1.294 23 Y HN 0.728 nan 8.280 nan 0.000 0.525 24 A N 1.556 124.024 122.820 -0.588 0.000 2.544 24 A HA 0.635 4.955 4.320 -0.000 0.000 0.291 24 A C -1.228 176.163 177.584 -0.323 0.000 1.055 24 A CA -0.297 51.660 52.037 -0.134 0.000 0.651 24 A CB 0.466 19.532 19.000 0.110 0.000 1.296 24 A HN 1.189 nan 8.150 nan 0.000 0.431 25 G N -0.714 108.122 108.800 0.060 0.000 2.537 25 G HA2 0.537 4.497 3.960 -0.000 0.000 0.308 25 G HA3 0.537 4.497 3.960 -0.000 0.000 0.308 25 G C 0.548 175.523 174.900 0.126 0.000 1.237 25 G CA -0.018 45.135 45.100 0.088 0.000 0.968 25 G HN 1.288 nan 8.290 nan 0.000 0.481 26 K N 0.045 120.490 120.400 0.076 0.000 2.227 26 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 26 K C 1.660 178.313 176.600 0.089 0.000 1.045 26 K CA 1.882 58.200 56.287 0.053 0.000 0.931 26 K CB -0.099 32.414 32.500 0.023 0.000 0.721 26 K HN 0.402 nan 8.250 nan 0.000 0.469 27 K N 0.453 120.923 120.400 0.118 0.000 2.296 27 K HA -0.101 4.219 4.320 -0.000 0.000 0.200 27 K C 2.111 178.867 176.600 0.260 0.000 1.048 27 K CA 1.613 57.989 56.287 0.149 0.000 0.966 27 K CB 0.137 32.707 32.500 0.117 0.000 0.754 27 K HN 0.617 nan 8.250 nan 0.000 0.466 28 Q N -1.797 118.166 119.800 0.272 0.000 2.313 28 Q HA 0.042 4.382 4.340 -0.000 0.000 0.263 28 Q C 1.609 177.808 176.000 0.331 0.000 0.820 28 Q CA -0.272 55.773 55.803 0.403 0.000 0.974 28 Q CB -0.591 28.286 28.738 0.232 0.000 1.156 28 Q HN 0.170 nan 8.270 nan 0.000 0.517 29 Y N 3.896 124.283 120.300 0.145 0.000 2.073 29 Y HA -0.435 4.115 4.550 -0.000 0.000 0.270 29 Y C 2.578 178.583 175.900 0.175 0.000 1.226 29 Y CA 3.068 61.276 58.100 0.181 0.000 1.117 29 Y CB 0.021 38.499 38.460 0.029 0.000 0.939 29 Y HN 0.245 nan 8.280 nan 0.000 0.504 30 R N -0.952 119.746 120.500 0.331 0.000 2.120 30 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 30 R C 1.833 178.145 176.300 0.019 0.000 1.123 30 R CA 1.854 58.033 56.100 0.132 0.000 0.975 30 R CB -1.075 29.158 30.300 -0.111 0.000 0.866 30 R HN 0.473 nan 8.270 nan 0.000 0.446 31 H N 1.278 120.419 119.070 0.118 0.000 2.321 31 H HA -0.018 4.538 4.556 -0.000 0.000 0.300 31 H C 2.280 177.581 175.328 -0.044 0.000 1.087 31 H CA 1.718 57.785 56.048 0.032 0.000 1.319 31 H CB -0.091 29.678 29.762 0.012 0.000 1.379 31 H HN 0.245 nan 8.280 nan 0.000 0.501 32 L N 0.183 121.405 121.223 -0.002 0.000 2.109 32 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 32 L C 2.639 179.327 176.870 -0.303 0.000 1.086 32 L CA 0.352 54.959 54.840 -0.389 0.000 0.760 32 L CB -0.411 41.062 42.059 -0.976 0.000 0.910 32 L HN 0.120 nan 8.230 nan 0.000 0.437 33 L N 0.382 121.670 121.223 0.108 0.000 1.994 33 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 33 L C 2.388 179.344 176.870 0.143 0.000 1.071 33 L CA 1.636 56.664 54.840 0.312 0.000 0.745 33 L CB -0.582 41.729 42.059 0.421 0.000 0.892 33 L HN 0.109 nan 8.230 nan 0.000 0.431 34 L N -0.588 120.692 121.223 0.095 0.000 2.043 34 L HA -0.301 4.039 4.340 -0.000 0.000 0.212 34 L C 2.550 179.437 176.870 0.029 0.000 1.075 34 L CA 1.995 56.870 54.840 0.060 0.000 0.752 34 L CB -0.288 41.802 42.059 0.052 0.000 0.891 34 L HN 0.561 nan 8.230 nan 0.000 0.432 35 E N -0.013 120.179 120.200 -0.012 0.000 2.012 35 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 35 E C 1.692 178.268 176.600 -0.040 0.000 1.007 35 E CA 2.036 58.405 56.400 -0.053 0.000 0.816 35 E CB -0.032 29.588 29.700 -0.133 0.000 0.762 35 E HN 0.482 nan 8.360 nan 0.000 0.451 36 D N 0.096 120.466 120.400 -0.051 0.000 2.191 36 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 36 D C 2.045 178.375 176.300 0.051 0.000 1.003 36 D CA 1.146 55.155 54.000 0.015 0.000 0.867 36 D CB -0.243 40.634 40.800 0.128 0.000 0.926 36 D HN 0.225 nan 8.370 nan 0.000 0.450 37 Q N 0.179 120.015 119.800 0.060 0.000 1.990 37 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 37 Q C 2.317 178.339 176.000 0.036 0.000 0.980 37 Q CA 1.041 56.878 55.803 0.056 0.000 0.832 37 Q CB -0.430 28.343 28.738 0.058 0.000 0.897 37 Q HN 0.379 nan 8.270 nan 0.000 0.427 38 R N 0.115 120.630 120.500 0.024 0.000 2.159 38 R HA -0.074 4.266 4.340 -0.000 0.000 0.237 38 R C 2.371 178.679 176.300 0.013 0.000 1.131 38 R CA 0.780 56.890 56.100 0.016 0.000 0.982 38 R CB -0.352 29.953 30.300 0.009 0.000 0.868 38 R HN 0.279 nan 8.270 nan 0.000 0.453 39 I N 0.516 121.092 120.570 0.011 0.000 2.072 39 I HA -0.304 3.866 4.170 -0.000 0.000 0.235 39 I C 2.320 178.452 176.117 0.025 0.000 1.058 39 I CA 1.441 62.747 61.300 0.011 0.000 1.320 39 I CB -0.269 37.734 38.000 0.004 0.000 1.047 39 I HN 0.135 nan 8.210 nan 0.000 0.397 40 R N 0.767 121.289 120.500 0.038 0.000 2.211 40 R HA -0.147 4.193 4.340 -0.000 0.000 0.240 40 R C 2.233 178.555 176.300 0.036 0.000 1.144 40 R CA 1.088 57.215 56.100 0.046 0.000 0.992 40 R CB -0.723 29.611 30.300 0.057 0.000 0.869 40 R HN 0.537 nan 8.270 nan 0.000 0.462 41 G N 1.416 110.234 108.800 0.030 0.000 2.545 41 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 41 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 41 G C 1.369 176.282 174.900 0.021 0.000 1.218 41 G CA 0.544 45.658 45.100 0.023 0.000 0.787 41 G HN 0.173 nan 8.290 nan 0.000 0.571 42 L N -0.096 121.139 121.223 0.020 0.000 2.109 42 L HA 0.105 4.445 4.340 -0.000 0.000 0.207 42 L C 2.956 179.844 176.870 0.029 0.000 1.086 42 L CA 0.175 55.028 54.840 0.021 0.000 0.760 42 L CB -0.278 41.790 42.059 0.016 0.000 0.910 42 L HN 0.208 nan 8.230 nan 0.000 0.437 43 L N -0.267 120.975 121.223 0.033 0.000 1.989 43 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 43 L C 2.440 179.342 176.870 0.053 0.000 1.071 43 L CA 1.650 56.516 54.840 0.043 0.000 0.749 43 L CB -0.383 41.704 42.059 0.047 0.000 0.890 43 L HN 0.294 nan 8.230 nan 0.000 0.431 44 E N -0.706 119.521 120.200 0.045 0.000 2.152 44 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 44 E C 2.185 178.804 176.600 0.032 0.000 0.983 44 E CA 0.548 56.972 56.400 0.040 0.000 0.818 44 E CB 0.171 29.882 29.700 0.019 0.000 0.758 44 E HN 0.262 nan 8.360 nan 0.000 0.467 45 K N 0.745 121.161 120.400 0.028 0.000 2.025 45 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 45 K C 1.863 178.497 176.600 0.056 0.000 1.049 45 K CA 1.043 57.346 56.287 0.025 0.000 0.933 45 K CB 0.020 32.532 32.500 0.019 0.000 0.714 45 K HN 0.128 nan 8.250 nan 0.000 0.438 46 E N 0.823 121.057 120.200 0.057 0.000 2.022 46 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 46 E C 1.796 178.447 176.600 0.086 0.000 0.969 46 E CA 0.344 56.781 56.400 0.061 0.000 0.834 46 E CB -0.600 29.124 29.700 0.040 0.000 0.798 46 E HN 0.013 nan 8.360 nan 0.000 0.467 47 L N 2.217 123.485 121.223 0.075 0.000 2.963 47 L HA -0.169 4.171 4.340 -0.000 0.000 0.255 47 L C 1.826 178.770 176.870 0.124 0.000 1.177 47 L CA 0.682 55.567 54.840 0.075 0.000 0.865 47 L CB -1.546 40.551 42.059 0.063 0.000 1.073 47 L HN 0.193 nan 8.230 nan 0.000 0.460 48 Y N 1.033 121.333 120.300 -0.000 0.000 2.097 48 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 48 Y C 2.702 178.596 175.900 -0.010 0.000 1.152 48 Y CA 1.311 59.407 58.100 -0.006 0.000 1.136 48 Y CB -0.686 37.768 38.460 -0.009 0.000 0.975 48 Y HN 0.426 nan 8.280 nan 0.000 0.498 49 S N 0.541 116.123 115.700 -0.196 0.000 2.387 49 S HA -0.255 4.215 4.470 -0.000 0.000 0.230 49 S C 2.234 176.727 174.600 -0.178 0.000 1.035 49 S CA 1.330 59.365 58.200 -0.275 0.000 1.014 49 S CB -1.322 61.795 63.200 -0.137 0.000 0.836 49 S HN 0.533 nan 8.310 nan 0.000 0.466 50 A N 1.652 124.423 122.820 -0.082 0.000 2.121 50 A HA 0.419 4.739 4.320 -0.000 0.000 0.218 50 A C 1.591 179.148 177.584 -0.045 0.000 1.154 50 A CA 0.731 52.740 52.037 -0.047 0.000 0.679 50 A CB -1.515 17.480 19.000 -0.008 0.000 0.795 50 A HN 1.754 nan 8.150 nan 0.000 0.458 51 G N 0.077 108.842 108.800 -0.058 0.000 2.487 51 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.243 51 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.243 51 G C -0.161 174.762 174.900 0.037 0.000 0.918 51 G CA 0.198 45.285 45.100 -0.022 0.000 1.260 51 G HN 1.548 nan 8.290 nan 0.000 0.408 52 L N 0.766 122.039 121.223 0.083 0.000 2.275 52 L HA 0.854 5.194 4.340 -0.000 0.000 0.288 52 L C 0.943 177.859 176.870 0.077 0.000 1.046 52 L CA -0.461 54.429 54.840 0.084 0.000 0.805 52 L CB 1.377 43.491 42.059 0.093 0.000 1.193 52 L HN 0.511 nan 8.230 nan 0.000 0.426 53 A N 4.289 127.151 122.820 0.070 0.000 1.865 53 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 53 A C 1.315 178.914 177.584 0.026 0.000 1.315 53 A CA 0.523 52.582 52.037 0.036 0.000 0.605 53 A CB -0.151 18.861 19.000 0.019 0.000 0.984 53 A HN 0.813 nan 8.150 nan 0.000 0.470 54 R N -1.989 118.514 120.500 0.004 0.000 2.606 54 R HA 0.620 4.960 4.340 -0.000 0.000 0.249 54 R C -1.522 174.838 176.300 0.100 0.000 1.127 54 R CA -0.212 55.869 56.100 -0.031 0.000 1.133 54 R CB 1.275 31.385 30.300 -0.316 0.000 1.243 54 R HN 0.251 nan 8.270 nan 0.000 0.558 55 V N 2.764 122.746 119.914 0.113 0.000 3.063 55 V HA 0.158 4.278 4.120 -0.000 0.000 0.249 55 V C -1.328 174.852 176.094 0.143 0.000 0.908 55 V CA -0.784 61.605 62.300 0.148 0.000 0.966 55 V CB 1.111 32.997 31.823 0.104 0.000 1.015 55 V HN 0.807 nan 8.190 nan 0.000 0.512 56 D N 3.504 124.015 120.400 0.184 0.000 2.433 56 D HA 0.676 5.316 4.640 -0.000 0.000 0.255 56 D C -0.084 176.308 176.300 0.155 0.000 1.226 56 D CA -0.076 54.025 54.000 0.169 0.000 1.015 56 D CB 2.070 42.986 40.800 0.193 0.000 1.091 56 D HN 0.308 nan 8.370 nan 0.000 0.527 57 I N -0.251 120.424 120.570 0.176 0.000 2.753 57 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 57 I C -0.816 175.443 176.117 0.236 0.000 1.425 57 I CA -0.476 60.928 61.300 0.173 0.000 1.039 57 I CB 2.374 40.480 38.000 0.177 0.000 1.349 57 I HN 0.205 nan 8.210 nan 0.000 0.430 58 E N 4.791 125.091 120.200 0.167 0.000 2.433 58 E HA 0.773 5.123 4.350 -0.000 0.000 0.273 58 E C -1.272 175.402 176.600 0.124 0.000 0.950 58 E CA -1.054 55.455 56.400 0.182 0.000 0.796 58 E CB 3.322 33.090 29.700 0.113 0.000 1.330 58 E HN 0.413 nan 8.360 nan 0.000 0.455 59 R N -0.499 120.092 120.500 0.152 0.000 2.728 59 R HA 0.685 5.025 4.340 -0.000 0.000 0.274 59 R C -0.927 175.431 176.300 0.097 0.000 1.030 59 R CA -0.281 55.867 56.100 0.081 0.000 0.876 59 R CB 1.607 31.915 30.300 0.013 0.000 1.259 59 R HN 0.567 nan 8.270 nan 0.000 0.468 60 A N -0.130 122.723 122.820 0.055 0.000 2.461 60 A HA 0.585 4.905 4.320 -0.000 0.000 0.149 60 A C -0.954 176.648 177.584 0.029 0.000 1.814 60 A CA 0.628 52.695 52.037 0.049 0.000 1.337 60 A CB 0.889 19.907 19.000 0.029 0.000 1.556 60 A HN 1.054 nan 8.150 nan 0.000 0.392 61 A N 0.079 122.904 122.820 0.009 0.000 1.346 61 A HA 0.452 4.772 4.320 -0.000 0.000 0.225 61 A C -0.139 177.433 177.584 -0.020 0.000 0.958 61 A CA 0.281 52.315 52.037 -0.004 0.000 0.740 61 A CB -0.575 18.425 19.000 0.000 0.000 0.733 61 A HN 0.555 nan 8.150 nan 0.000 0.326 62 D N 0.035 120.412 120.400 -0.037 0.000 3.068 62 D HA -0.176 4.464 4.640 -0.000 0.000 0.219 62 D C 0.050 176.325 176.300 -0.042 0.000 1.175 62 D CA 1.970 55.943 54.000 -0.045 0.000 0.942 62 D CB -0.465 40.315 40.800 -0.034 0.000 1.127 62 D HN 0.700 nan 8.370 nan 0.000 0.404 63 N N -0.070 118.608 118.700 -0.037 0.000 2.399 63 N HA 0.443 5.183 4.740 -0.000 0.000 0.295 63 N C -0.369 175.118 175.510 -0.038 0.000 1.048 63 N CA -0.243 52.790 53.050 -0.028 0.000 0.886 63 N CB 2.452 40.932 38.487 -0.012 0.000 1.185 63 N HN -0.184 nan 8.380 nan 0.000 0.487 64 V N 1.594 121.488 119.914 -0.034 0.000 2.532 64 V HA 0.282 4.402 4.120 -0.000 0.000 0.294 64 V C 1.064 177.153 176.094 -0.009 0.000 1.036 64 V CA -0.728 61.549 62.300 -0.037 0.000 0.876 64 V CB 1.188 32.969 31.823 -0.070 0.000 1.012 64 V HN 0.816 nan 8.190 nan 0.000 0.432 65 A N 4.268 127.097 122.820 0.015 0.000 1.852 65 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 65 A C 1.322 178.920 177.584 0.023 0.000 1.215 65 A CA 1.962 54.015 52.037 0.027 0.000 0.641 65 A CB -0.385 18.647 19.000 0.054 0.000 0.838 65 A HN 1.742 nan 8.150 nan 0.000 0.450 66 V N -0.059 119.878 119.914 0.039 0.000 6.078 66 V HA -0.184 3.936 4.120 -0.000 0.000 0.301 66 V C 0.515 176.631 176.094 0.036 0.000 0.571 66 V CA 0.991 63.314 62.300 0.039 0.000 0.625 66 V CB -2.963 28.870 31.823 0.017 0.000 0.271 66 V HN 0.657 nan 8.190 nan 0.000 0.788 67 T N 0.347 114.935 114.554 0.056 0.000 3.820 67 T HA 0.238 4.588 4.350 -0.000 0.000 0.224 67 T C 0.633 175.343 174.700 0.018 0.000 0.869 67 T CA -0.041 62.068 62.100 0.014 0.000 0.932 67 T CB -0.043 68.850 68.868 0.042 0.000 1.259 67 T HN 0.456 nan 8.240 nan 0.000 0.676 68 V N 3.799 123.737 119.914 0.040 0.000 2.555 68 V HA -0.087 4.033 4.120 -0.000 0.000 0.299 68 V C 0.974 177.088 176.094 0.033 0.000 1.012 68 V CA 0.364 62.712 62.300 0.080 0.000 1.180 68 V CB -0.721 31.132 31.823 0.050 0.000 0.887 68 V HN 0.664 nan 8.190 nan 0.000 0.476 69 H N 3.716 122.803 119.070 0.030 0.000 2.481 69 H HA 0.699 5.255 4.556 -0.000 0.000 0.339 69 H C -0.233 175.107 175.328 0.020 0.000 1.131 69 H CA -0.551 55.511 56.048 0.024 0.000 1.301 69 H CB 1.932 31.710 29.762 0.026 0.000 1.476 69 H HN 0.534 nan 8.280 nan 0.000 0.529 70 V N -0.850 119.131 119.914 0.112 0.000 3.232 70 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 70 V C 0.472 176.590 176.094 0.040 0.000 1.311 70 V CA -0.659 61.679 62.300 0.063 0.000 1.061 70 V CB 1.283 33.126 31.823 0.032 0.000 1.085 70 V HN 0.813 nan 8.190 nan 0.000 0.447 71 A N 0.537 123.368 122.820 0.018 0.000 1.924 71 A HA 0.229 4.549 4.320 -0.000 0.000 0.211 71 A C 1.057 178.637 177.584 -0.008 0.000 1.198 71 A CA 1.024 53.063 52.037 0.004 0.000 0.657 71 A CB -0.045 18.950 19.000 -0.009 0.000 0.852 71 A HN 0.934 nan 8.150 nan 0.000 0.454 72 K N 0.205 120.595 120.400 -0.015 0.000 2.602 72 K HA 0.314 4.634 4.320 -0.000 0.000 0.201 72 K C -2.361 174.229 176.600 -0.017 0.000 1.070 72 K CA -1.627 54.647 56.287 -0.021 0.000 1.026 72 K CB 1.238 33.718 32.500 -0.034 0.000 1.534 72 K HN 0.058 nan 8.250 nan 0.000 0.560 73 P HA -0.296 nan 4.420 nan 0.000 0.218 73 P C 1.491 178.783 177.300 -0.013 0.000 1.152 73 P CA 2.045 65.138 63.100 -0.012 0.000 0.857 73 P CB 0.120 31.811 31.700 -0.015 0.000 0.787 74 G N 0.939 109.730 108.800 -0.015 0.000 2.719 74 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.219 74 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.219 74 G C 1.739 176.630 174.900 -0.015 0.000 1.234 74 G CA 2.164 47.255 45.100 -0.015 0.000 0.788 74 G HN 0.235 nan 8.290 nan 0.000 0.619 75 V N 0.477 120.380 119.914 -0.018 0.000 2.527 75 V HA -0.212 3.908 4.120 -0.000 0.000 0.255 75 V C 2.928 179.016 176.094 -0.009 0.000 1.081 75 V CA 1.604 63.894 62.300 -0.017 0.000 1.092 75 V CB -0.668 31.139 31.823 -0.026 0.000 0.673 75 V HN 0.270 nan 8.190 nan 0.000 0.470 76 V N -0.479 119.431 119.914 -0.007 0.000 2.283 76 V HA -0.167 3.953 4.120 -0.000 0.000 0.243 76 V C 2.240 178.331 176.094 -0.005 0.000 1.039 76 V CA 1.739 64.037 62.300 -0.002 0.000 1.016 76 V CB -0.347 31.475 31.823 -0.003 0.000 0.650 76 V HN 0.353 nan 8.190 nan 0.000 0.449 77 I N -0.284 120.281 120.570 -0.008 0.000 2.094 77 I HA 0.170 4.340 4.170 -0.000 0.000 0.234 77 I C 1.388 177.501 176.117 -0.007 0.000 1.063 77 I CA 2.042 63.337 61.300 -0.008 0.000 1.328 77 I CB -1.690 36.303 38.000 -0.010 0.000 1.058 77 I HN 0.521 nan 8.210 nan 0.000 0.400 78 G N 1.116 109.911 108.800 -0.008 0.000 2.396 78 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.254 78 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.254 78 G C -0.064 174.831 174.900 -0.008 0.000 1.248 78 G CA -0.282 44.814 45.100 -0.008 0.000 1.033 78 G HN 0.556 nan 8.290 nan 0.000 0.502 79 R N 0.653 121.148 120.500 -0.007 0.000 2.605 79 R HA 0.452 4.792 4.340 -0.000 0.000 0.271 79 R C 1.292 177.588 176.300 -0.007 0.000 1.418 79 R CA 0.738 56.834 56.100 -0.007 0.000 1.102 79 R CB -0.269 30.027 30.300 -0.006 0.000 1.131 79 R HN 2.590 nan 8.270 nan 0.000 0.554 80 G N 1.107 109.903 108.800 -0.007 0.000 2.189 80 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.267 80 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.267 80 G C 0.682 175.578 174.900 -0.007 0.000 0.975 80 G CA 0.182 45.277 45.100 -0.007 0.000 0.644 80 G HN 1.455 nan 8.290 nan 0.000 0.537 81 G N -1.037 107.758 108.800 -0.007 0.000 2.215 81 G HA2 0.025 3.985 3.960 -0.000 0.000 0.187 81 G HA3 0.025 3.985 3.960 -0.000 0.000 0.187 81 G C 0.521 175.417 174.900 -0.006 0.000 1.039 81 G CA 1.044 46.140 45.100 -0.007 0.000 0.771 81 G HN 0.629 nan 8.290 nan 0.000 0.507 82 E N 1.216 121.413 120.200 -0.006 0.000 2.049 82 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 82 E C 2.442 179.039 176.600 -0.004 0.000 1.007 82 E CA 1.933 58.331 56.400 -0.005 0.000 0.809 82 E CB -0.012 29.685 29.700 -0.005 0.000 0.749 82 E HN 0.782 nan 8.360 nan 0.000 0.450 83 R N 0.022 120.520 120.500 -0.003 0.000 2.225 83 R HA 0.213 4.553 4.340 -0.000 0.000 0.194 83 R C 2.633 178.932 176.300 -0.002 0.000 0.957 83 R CA 0.476 56.575 56.100 -0.002 0.000 1.042 83 R CB -0.915 29.384 30.300 -0.000 0.000 1.004 83 R HN 0.127 nan 8.270 nan 0.000 0.509 84 I N 1.454 122.022 120.570 -0.003 0.000 3.055 84 I HA -0.187 3.983 4.170 -0.000 0.000 0.277 84 I C 1.785 177.900 176.117 -0.005 0.000 1.306 84 I CA 0.986 62.284 61.300 -0.004 0.000 1.426 84 I CB 0.043 38.039 38.000 -0.007 0.000 1.081 84 I HN 0.169 nan 8.210 nan 0.000 0.502 85 R N -0.321 120.177 120.500 -0.004 0.000 2.142 85 R HA 0.054 4.394 4.340 -0.000 0.000 0.204 85 R C 1.841 178.139 176.300 -0.004 0.000 1.059 85 R CA 1.284 57.381 56.100 -0.005 0.000 1.055 85 R CB -0.477 29.820 30.300 -0.005 0.000 0.976 85 R HN 0.217 nan 8.270 nan 0.000 0.483 86 V N 1.309 121.221 119.914 -0.002 0.000 2.307 86 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 86 V C 2.275 178.369 176.094 -0.000 0.000 1.045 86 V CA 1.764 64.063 62.300 -0.001 0.000 1.024 86 V CB -0.579 31.244 31.823 0.000 0.000 0.651 86 V HN 0.218 nan 8.190 nan 0.000 0.449 87 L N -0.478 120.745 121.223 0.001 0.000 2.056 87 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 87 L C 2.696 179.566 176.870 0.000 0.000 1.078 87 L CA 1.526 56.367 54.840 0.003 0.000 0.749 87 L CB -0.535 41.528 42.059 0.006 0.000 0.901 87 L HN 0.189 nan 8.230 nan 0.000 0.433 88 R N -0.365 120.134 120.500 -0.002 0.000 2.285 88 R HA -0.171 4.169 4.340 -0.000 0.000 0.213 88 R C 2.000 178.296 176.300 -0.007 0.000 1.068 88 R CA 0.710 56.807 56.100 -0.005 0.000 1.004 88 R CB 0.141 30.438 30.300 -0.006 0.000 0.873 88 R HN 0.247 nan 8.270 nan 0.000 0.467 89 E N 0.589 120.786 120.200 -0.005 0.000 2.065 89 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 89 E C 1.200 177.796 176.600 -0.006 0.000 0.960 89 E CA 1.190 57.586 56.400 -0.006 0.000 0.824 89 E CB 0.099 29.796 29.700 -0.004 0.000 0.793 89 E HN 0.227 nan 8.360 nan 0.000 0.459 90 E N 0.766 120.964 120.200 -0.003 0.000 2.219 90 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 90 E C 2.080 178.677 176.600 -0.005 0.000 0.998 90 E CA 0.848 57.246 56.400 -0.002 0.000 0.818 90 E CB -0.264 29.437 29.700 0.002 0.000 0.741 90 E HN 0.300 nan 8.360 nan 0.000 0.477 91 L N 0.861 122.080 121.223 -0.006 0.000 1.915 91 L HA -0.225 4.115 4.340 -0.000 0.000 0.225 91 L C 2.281 179.141 176.870 -0.016 0.000 1.084 91 L CA 2.136 56.970 54.840 -0.010 0.000 0.788 91 L CB -0.418 41.635 42.059 -0.011 0.000 0.892 91 L HN 0.073 nan 8.230 nan 0.000 0.434 92 A N -1.050 121.759 122.820 -0.018 0.000 2.172 92 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 92 A C 2.185 179.758 177.584 -0.018 0.000 1.154 92 A CA 1.100 53.124 52.037 -0.022 0.000 0.701 92 A CB -0.554 18.433 19.000 -0.022 0.000 0.789 92 A HN 0.488 nan 8.150 nan 0.000 0.465 93 K N -0.175 120.217 120.400 -0.014 0.000 2.002 93 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 93 K C 1.560 178.153 176.600 -0.012 0.000 1.048 93 K CA 1.613 57.893 56.287 -0.011 0.000 0.930 93 K CB -0.446 32.050 32.500 -0.007 0.000 0.714 93 K HN 0.426 nan 8.250 nan 0.000 0.438 94 L N -0.164 121.052 121.223 -0.012 0.000 2.145 94 L HA 0.004 4.344 4.340 -0.000 0.000 0.201 94 L C 1.934 178.793 176.870 -0.017 0.000 1.075 94 L CA 1.598 56.432 54.840 -0.011 0.000 0.773 94 L CB -1.224 40.830 42.059 -0.007 0.000 0.936 94 L HN 0.193 nan 8.230 nan 0.000 0.451 95 T N -1.227 113.314 114.554 -0.023 0.000 3.406 95 T HA 0.225 4.575 4.350 -0.000 0.000 0.244 95 T C 1.054 175.731 174.700 -0.038 0.000 0.949 95 T CA -0.161 61.919 62.100 -0.034 0.000 0.926 95 T CB -1.222 67.620 68.868 -0.043 0.000 1.089 95 T HN 0.270 nan 8.240 nan 0.000 0.604 96 G N 2.028 110.809 108.800 -0.031 0.000 2.829 96 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.315 96 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.315 96 G C 0.749 175.626 174.900 -0.038 0.000 0.382 96 G CA -0.109 44.972 45.100 -0.031 0.000 1.311 96 G HN 0.526 nan 8.290 nan 0.000 0.251 97 K N 0.584 120.959 120.400 -0.040 0.000 2.608 97 K HA 0.028 4.348 4.320 -0.000 0.000 0.214 97 K C 0.582 177.159 176.600 -0.039 0.000 1.469 97 K CA -0.585 55.674 56.287 -0.046 0.000 1.012 97 K CB 0.298 32.760 32.500 -0.064 0.000 1.211 97 K HN 0.468 nan 8.250 nan 0.000 0.627 98 N N 1.875 120.556 118.700 -0.032 0.000 2.498 98 N HA -0.148 4.592 4.740 -0.000 0.000 0.297 98 N C -0.540 174.953 175.510 -0.028 0.000 1.338 98 N CA 1.113 54.147 53.050 -0.026 0.000 0.681 98 N CB -0.568 37.905 38.487 -0.022 0.000 0.952 98 N HN 0.173 nan 8.380 nan 0.000 0.524 99 V N -1.788 118.109 119.914 -0.027 0.000 3.078 99 V HA 0.955 5.074 4.120 -0.000 0.000 0.311 99 V C 0.811 176.893 176.094 -0.019 0.000 1.138 99 V CA -0.433 61.851 62.300 -0.027 0.000 1.007 99 V CB 1.771 33.571 31.823 -0.038 0.000 1.045 99 V HN 0.647 nan 8.190 nan 0.000 0.432 100 A N 1.826 124.637 122.820 -0.015 0.000 2.290 100 A HA 0.569 4.889 4.320 -0.000 0.000 0.308 100 A C 0.314 177.893 177.584 -0.009 0.000 1.246 100 A CA 0.887 52.918 52.037 -0.010 0.000 0.929 100 A CB -0.187 18.809 19.000 -0.007 0.000 1.125 100 A HN 2.055 nan 8.150 nan 0.000 0.522 101 L N -0.520 120.698 121.223 -0.007 0.000 2.429 101 L HA 0.081 4.421 4.340 -0.000 0.000 0.254 101 L C -0.263 176.600 176.870 -0.012 0.000 1.287 101 L CA -0.308 54.528 54.840 -0.006 0.000 0.812 101 L CB -0.806 41.250 42.059 -0.006 0.000 0.994 101 L HN 0.962 nan 8.230 nan 0.000 0.581 102 N N -0.234 118.456 118.700 -0.017 0.000 2.262 102 N HA 0.499 5.239 4.740 -0.000 0.000 0.260 102 N C -0.755 174.726 175.510 -0.048 0.000 1.305 102 N CA -0.304 52.727 53.050 -0.032 0.000 0.913 102 N CB 1.009 39.473 38.487 -0.038 0.000 1.116 102 N HN 0.020 nan 8.380 nan 0.000 0.512 103 V N 0.584 120.453 119.914 -0.075 0.000 2.852 103 V HA 0.166 4.286 4.120 -0.000 0.000 0.300 103 V C -1.183 174.825 176.094 -0.144 0.000 1.205 103 V CA -0.836 61.406 62.300 -0.098 0.000 0.940 103 V CB 1.888 33.679 31.823 -0.054 0.000 1.047 103 V HN 0.508 nan 8.190 nan 0.000 0.429 104 Q N 2.230 121.882 119.800 -0.247 0.000 2.345 104 Q HA 0.553 4.893 4.340 -0.000 0.000 0.268 104 Q C -0.591 175.341 176.000 -0.112 0.000 1.054 104 Q CA -0.527 55.128 55.803 -0.246 0.000 0.835 104 Q CB 2.952 31.367 28.738 -0.538 0.000 1.339 104 Q HN 0.865 nan 8.270 nan 0.000 0.447 105 E N 1.065 121.241 120.200 -0.039 0.000 2.175 105 E HA 0.332 4.682 4.350 -0.000 0.000 0.278 105 E C -0.895 175.733 176.600 0.046 0.000 0.969 105 E CA -0.603 55.800 56.400 0.005 0.000 0.796 105 E CB 1.299 30.997 29.700 -0.002 0.000 1.104 105 E HN 0.251 nan 8.360 nan 0.000 0.395 106 V N 5.298 125.248 119.914 0.060 0.000 2.387 106 V HA -0.013 4.106 4.120 -0.000 0.000 0.260 106 V C -0.385 175.729 176.094 0.033 0.000 1.054 106 V CA -0.454 61.885 62.300 0.066 0.000 0.967 106 V CB 0.417 32.275 31.823 0.058 0.000 1.036 106 V HN 0.596 nan 8.190 nan 0.000 0.481 107 Q N 4.326 124.145 119.800 0.031 0.000 2.641 107 Q HA 0.336 4.676 4.340 -0.000 0.000 0.225 107 Q C 0.133 176.139 176.000 0.009 0.000 1.309 107 Q CA 0.042 55.855 55.803 0.016 0.000 0.935 107 Q CB -0.719 28.028 28.738 0.015 0.000 1.557 107 Q HN 0.782 nan 8.270 nan 0.000 0.563 108 N N 1.266 119.969 118.700 0.004 0.000 3.065 108 N HA -0.089 4.651 4.740 -0.000 0.000 0.266 108 N C -2.399 173.109 175.510 -0.003 0.000 1.150 108 N CA 0.191 53.240 53.050 -0.002 0.000 0.775 108 N CB -0.078 38.407 38.487 -0.004 0.000 1.095 108 N HN 0.340 nan 8.380 nan 0.000 0.533 109 P HA -0.009 nan 4.420 nan 0.000 0.239 109 P C 0.282 177.572 177.300 -0.017 0.000 1.184 109 P CA 0.678 63.772 63.100 -0.010 0.000 0.760 109 P CB 0.153 31.844 31.700 -0.016 0.000 0.884 110 N N -0.395 118.296 118.700 -0.015 0.000 2.463 110 N HA 0.072 4.812 4.740 -0.000 0.000 0.181 110 N C 1.296 176.798 175.510 -0.013 0.000 1.078 110 N CA 0.583 53.623 53.050 -0.017 0.000 0.902 110 N CB -0.201 38.277 38.487 -0.015 0.000 0.970 110 N HN 0.201 nan 8.380 nan 0.000 0.451 111 L N -0.972 120.245 121.223 -0.011 0.000 2.857 111 L HA 0.285 4.625 4.340 -0.000 0.000 0.249 111 L C 0.258 177.123 176.870 -0.008 0.000 1.172 111 L CA -0.078 54.757 54.840 -0.008 0.000 0.980 111 L CB 0.412 42.465 42.059 -0.009 0.000 1.299 111 L HN -0.061 nan 8.230 nan 0.000 0.535 112 S N 0.180 115.872 115.700 -0.013 0.000 2.512 112 S HA 0.450 4.920 4.470 -0.000 0.000 0.291 112 S C 1.239 175.819 174.600 -0.033 0.000 1.151 112 S CA -0.030 58.159 58.200 -0.018 0.000 1.120 112 S CB 1.297 64.490 63.200 -0.013 0.000 1.029 112 S HN 0.321 nan 8.310 nan 0.000 0.485 113 A N 7.166 129.961 122.820 -0.040 0.000 1.927 113 A HA -0.014 4.306 4.320 -0.000 0.000 0.220 113 A C -0.625 176.897 177.584 -0.104 0.000 1.185 113 A CA 1.751 53.743 52.037 -0.076 0.000 0.639 113 A CB -1.781 17.157 19.000 -0.103 0.000 0.820 113 A HN 0.662 nan 8.150 nan 0.000 0.451 114 P HA -0.130 nan 4.420 nan 0.000 0.218 114 P C 1.329 178.595 177.300 -0.056 0.000 1.148 114 P CA 0.922 63.978 63.100 -0.072 0.000 0.822 114 P CB -0.053 31.630 31.700 -0.029 0.000 0.784 115 L N -1.760 119.437 121.223 -0.042 0.000 2.116 115 L HA -0.074 4.266 4.340 -0.000 0.000 0.200 115 L C 2.345 179.184 176.870 -0.051 0.000 1.084 115 L CA 0.831 55.652 54.840 -0.031 0.000 0.766 115 L CB -1.388 40.658 42.059 -0.021 0.000 0.930 115 L HN -0.217 nan 8.230 nan 0.000 0.453 116 V N 0.981 120.863 119.914 -0.054 0.000 2.252 116 V HA -0.424 3.696 4.120 -0.000 0.000 0.255 116 V C 2.817 178.864 176.094 -0.079 0.000 1.071 116 V CA 2.267 64.531 62.300 -0.060 0.000 1.050 116 V CB -1.287 30.505 31.823 -0.051 0.000 0.654 116 V HN 0.549 nan 8.190 nan 0.000 0.448 117 A N -1.164 121.595 122.820 -0.102 0.000 1.865 117 A HA -0.330 3.990 4.320 -0.000 0.000 0.217 117 A C 2.182 179.688 177.584 -0.130 0.000 1.191 117 A CA 2.232 54.186 52.037 -0.139 0.000 0.623 117 A CB -0.665 18.213 19.000 -0.203 0.000 0.826 117 A HN 0.632 nan 8.150 nan 0.000 0.444 118 Q N -1.356 118.386 119.800 -0.097 0.000 2.173 118 Q HA -0.287 4.053 4.340 -0.000 0.000 0.208 118 Q C 2.360 178.341 176.000 -0.031 0.000 0.989 118 Q CA 2.068 57.846 55.803 -0.043 0.000 0.872 118 Q CB -0.163 28.595 28.738 0.033 0.000 0.909 118 Q HN 0.588 nan 8.270 nan 0.000 0.420 119 R N 0.133 120.597 120.500 -0.059 0.000 2.055 119 R HA -0.080 4.260 4.340 -0.000 0.000 0.226 119 R C 2.010 178.245 176.300 -0.108 0.000 1.135 119 R CA 1.396 57.446 56.100 -0.084 0.000 0.959 119 R CB -0.732 29.509 30.300 -0.098 0.000 0.854 119 R HN 0.082 nan 8.270 nan 0.000 0.431 120 V N 1.518 121.371 119.914 -0.102 0.000 2.324 120 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 120 V C 2.424 178.472 176.094 -0.076 0.000 1.060 120 V CA 2.079 64.324 62.300 -0.092 0.000 1.042 120 V CB -1.235 30.547 31.823 -0.069 0.000 0.650 120 V HN 0.542 nan 8.190 nan 0.000 0.450 121 A N -0.474 122.295 122.820 -0.085 0.000 1.858 121 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 121 A C 2.186 179.742 177.584 -0.047 0.000 1.190 121 A CA 1.913 53.902 52.037 -0.079 0.000 0.617 121 A CB -0.559 18.367 19.000 -0.124 0.000 0.827 121 A HN 0.597 nan 8.150 nan 0.000 0.443 122 E N -0.357 119.818 120.200 -0.041 0.000 2.035 122 E HA -0.308 4.042 4.350 -0.000 0.000 0.204 122 E C 2.329 178.898 176.600 -0.053 0.000 1.025 122 E CA 1.856 58.241 56.400 -0.025 0.000 0.835 122 E CB -0.321 29.355 29.700 -0.039 0.000 0.764 122 E HN 0.726 nan 8.360 nan 0.000 0.457 123 Q N 0.261 119.982 119.800 -0.132 0.000 2.082 123 Q HA -0.242 4.098 4.340 -0.000 0.000 0.211 123 Q C 2.387 178.409 176.000 0.036 0.000 1.002 123 Q CA 1.758 57.441 55.803 -0.201 0.000 0.868 123 Q CB -0.431 28.002 28.738 -0.508 0.000 0.931 123 Q HN 0.394 nan 8.270 nan 0.000 0.414 124 I N 0.731 121.330 120.570 0.049 0.000 2.145 124 I HA -0.307 3.863 4.170 -0.000 0.000 0.244 124 I C 1.974 178.137 176.117 0.078 0.000 1.075 124 I CA 1.408 62.768 61.300 0.100 0.000 1.332 124 I CB -0.320 37.720 38.000 0.068 0.000 1.033 124 I HN 0.199 nan 8.210 nan 0.000 0.410 125 E N 0.621 120.838 120.200 0.029 0.000 2.267 125 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 125 E C 1.162 177.781 176.600 0.032 0.000 0.998 125 E CA 0.815 57.217 56.400 0.003 0.000 0.830 125 E CB -0.125 29.571 29.700 -0.006 0.000 0.751 125 E HN 0.417 nan 8.360 nan 0.000 0.491 126 R N 0.370 120.915 120.500 0.075 0.000 3.351 126 R HA 0.300 4.640 4.340 -0.000 0.000 0.296 126 R C -0.049 176.343 176.300 0.153 0.000 1.427 126 R CA -0.180 55.984 56.100 0.107 0.000 1.257 126 R CB 0.059 30.434 30.300 0.125 0.000 1.378 126 R HN 0.010 nan 8.270 nan 0.000 0.610 127 R N -0.225 120.351 120.500 0.126 0.000 3.913 127 R HA -0.238 4.102 4.340 -0.000 0.000 0.308 127 R C -0.260 176.121 176.300 0.134 0.000 1.225 127 R CA 0.754 56.928 56.100 0.123 0.000 0.869 127 R CB -1.380 28.968 30.300 0.080 0.000 1.266 127 R HN 0.252 nan 8.270 nan 0.000 0.534 128 F N 0.728 120.698 119.950 0.035 0.000 2.553 128 F HA 0.171 4.698 4.527 0.000 0.000 0.356 128 F C 1.117 176.938 175.800 0.035 0.000 1.142 128 F CA 0.473 58.490 58.000 0.028 0.000 1.322 128 F CB 0.500 39.512 39.000 0.020 0.000 1.126 128 F HN 0.120 nan 8.300 nan 0.000 0.599 129 A N 5.470 128.228 122.820 -0.103 0.000 2.476 129 A HA 0.302 4.622 4.320 -0.000 0.000 0.275 129 A C 0.945 178.627 177.584 0.163 0.000 1.133 129 A CA -0.336 51.702 52.037 0.002 0.000 0.797 129 A CB -0.387 18.550 19.000 -0.105 0.000 1.081 129 A HN 0.802 nan 8.150 nan 0.000 0.510 130 V N 4.072 124.070 119.914 0.141 0.000 2.219 130 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 130 V C 2.620 178.784 176.094 0.117 0.000 1.053 130 V CA 2.589 64.972 62.300 0.137 0.000 1.009 130 V CB -0.919 30.968 31.823 0.107 0.000 0.636 130 V HN 1.015 nan 8.190 nan 0.000 0.445 131 R N -0.373 120.181 120.500 0.089 0.000 2.193 131 R HA -0.158 4.182 4.340 -0.000 0.000 0.229 131 R C 2.436 178.789 176.300 0.088 0.000 1.110 131 R CA 1.298 57.447 56.100 0.081 0.000 0.988 131 R CB -0.235 30.104 30.300 0.065 0.000 0.871 131 R HN 0.494 nan 8.270 nan 0.000 0.458 132 R N -0.031 120.531 120.500 0.105 0.000 2.070 132 R HA -0.097 4.243 4.340 -0.000 0.000 0.227 132 R C 2.027 178.431 176.300 0.174 0.000 1.147 132 R CA 1.505 57.679 56.100 0.124 0.000 0.924 132 R CB -0.497 29.867 30.300 0.107 0.000 0.827 132 R HN 0.252 nan 8.270 nan 0.000 0.431 133 A N 1.751 124.729 122.820 0.263 0.000 1.859 133 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 133 A C 2.233 179.862 177.584 0.074 0.000 1.242 133 A CA 2.235 54.371 52.037 0.165 0.000 0.661 133 A CB -1.146 17.917 19.000 0.105 0.000 0.842 133 A HN 0.486 nan 8.150 nan 0.000 0.455 134 I N -0.797 119.810 120.570 0.062 0.000 2.161 134 I HA -0.394 3.776 4.170 -0.000 0.000 0.246 134 I C 2.550 178.684 176.117 0.029 0.000 1.048 134 I CA 2.316 63.635 61.300 0.031 0.000 1.314 134 I CB -0.355 37.669 38.000 0.041 0.000 1.014 134 I HN 0.326 nan 8.210 nan 0.000 0.418 135 K N 0.728 121.158 120.400 0.051 0.000 2.217 135 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 135 K C 2.013 178.636 176.600 0.038 0.000 1.051 135 K CA 1.330 57.644 56.287 0.045 0.000 0.952 135 K CB -0.098 32.436 32.500 0.056 0.000 0.736 135 K HN 0.434 nan 8.250 nan 0.000 0.453 136 Q N -0.594 119.234 119.800 0.047 0.000 1.994 136 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 136 Q C 2.144 178.151 176.000 0.013 0.000 0.976 136 Q CA 1.389 57.215 55.803 0.037 0.000 0.828 136 Q CB -0.375 28.395 28.738 0.052 0.000 0.894 136 Q HN 0.339 nan 8.270 nan 0.000 0.432 137 A N 0.934 123.754 122.820 -0.001 0.000 1.915 137 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 137 A C 2.412 179.989 177.584 -0.012 0.000 1.198 137 A CA 2.147 54.173 52.037 -0.019 0.000 0.647 137 A CB -1.204 17.778 19.000 -0.031 0.000 0.825 137 A HN 0.243 nan 8.150 nan 0.000 0.456 138 V N -0.304 119.606 119.914 -0.007 0.000 2.392 138 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 138 V C 2.749 178.846 176.094 0.004 0.000 1.059 138 V CA 2.127 64.423 62.300 -0.006 0.000 1.051 138 V CB -0.801 31.016 31.823 -0.009 0.000 0.658 138 V HN 0.556 nan 8.190 nan 0.000 0.455 139 Q N 0.047 119.853 119.800 0.009 0.000 1.993 139 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 139 Q C 2.473 178.477 176.000 0.006 0.000 0.984 139 Q CA 1.681 57.491 55.803 0.012 0.000 0.837 139 Q CB -0.381 28.367 28.738 0.017 0.000 0.902 139 Q HN 0.586 nan 8.270 nan 0.000 0.423 140 R N -0.340 120.160 120.500 0.001 0.000 2.136 140 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 140 R C 2.398 178.695 176.300 -0.005 0.000 1.131 140 R CA 2.105 58.202 56.100 -0.006 0.000 0.937 140 R CB -0.855 29.436 30.300 -0.015 0.000 0.863 140 R HN 0.118 nan 8.270 nan 0.000 0.435 141 V N 0.788 120.698 119.914 -0.006 0.000 2.287 141 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 141 V C 2.374 178.469 176.094 0.002 0.000 1.053 141 V CA 1.670 63.968 62.300 -0.002 0.000 1.027 141 V CB -0.395 31.429 31.823 0.002 0.000 0.646 141 V HN 0.347 nan 8.190 nan 0.000 0.447 142 M N -0.638 118.966 119.600 0.007 0.000 2.374 142 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 142 M C 2.045 178.349 176.300 0.006 0.000 1.067 142 M CA 1.337 56.644 55.300 0.011 0.000 1.103 142 M CB -1.006 31.605 32.600 0.018 0.000 1.402 142 M HN 0.514 nan 8.290 nan 0.000 0.444 143 E N -0.036 120.166 120.200 0.003 0.000 2.042 143 E HA -0.046 4.304 4.350 -0.000 0.000 0.189 143 E C 1.093 177.691 176.600 -0.003 0.000 0.974 143 E CA 1.088 57.489 56.400 0.002 0.000 0.806 143 E CB -0.086 29.615 29.700 0.002 0.000 0.769 143 E HN 0.445 nan 8.360 nan 0.000 0.451 144 S N 0.757 116.453 115.700 -0.005 0.000 3.544 144 S HA 0.367 4.837 4.470 -0.000 0.000 0.227 144 S C 0.687 175.279 174.600 -0.013 0.000 1.387 144 S CA -0.071 58.123 58.200 -0.009 0.000 1.182 144 S CB -0.450 62.745 63.200 -0.009 0.000 1.243 144 S HN 0.469 nan 8.310 nan 0.000 0.467 145 G N 0.735 109.527 108.800 -0.015 0.000 2.499 145 G HA2 0.323 4.283 3.960 -0.000 0.000 0.232 145 G HA3 0.323 4.283 3.960 -0.000 0.000 0.232 145 G C -0.058 174.824 174.900 -0.030 0.000 1.251 145 G CA -0.255 44.830 45.100 -0.025 0.000 0.917 145 G HN 2.202 nan 8.290 nan 0.000 0.580 146 A N -1.799 120.989 122.820 -0.053 0.000 2.435 146 A HA 0.137 4.457 4.320 -0.000 0.000 0.686 146 A C 0.738 178.275 177.584 -0.079 0.000 0.138 146 A CA 1.656 53.653 52.037 -0.068 0.000 0.025 146 A CB -1.011 17.978 19.000 -0.017 0.000 3.974 146 A HN 1.653 nan 8.150 nan 0.000 0.548 147 K N 0.820 121.110 120.400 -0.183 0.000 2.444 147 K HA 0.343 4.663 4.320 -0.000 0.000 0.193 147 K C 0.924 177.594 176.600 0.116 0.000 1.024 147 K CA 0.874 57.078 56.287 -0.137 0.000 1.077 147 K CB 0.420 32.672 32.500 -0.414 0.000 0.833 147 K HN 1.778 nan 8.250 nan 0.000 0.517 148 G N 0.034 108.931 108.800 0.162 0.000 2.404 148 G HA2 0.534 4.494 3.960 -0.000 0.000 0.298 148 G HA3 0.534 4.494 3.960 -0.000 0.000 0.298 148 G C -1.946 173.070 174.900 0.193 0.000 1.577 148 G CA -0.344 44.906 45.100 0.250 0.000 0.847 148 G HN 0.113 nan 8.290 nan 0.000 0.598 149 A N 0.413 123.300 122.820 0.112 0.000 2.586 149 A HA 0.970 5.290 4.320 -0.000 0.000 0.290 149 A C -1.066 176.511 177.584 -0.011 0.000 1.086 149 A CA -0.305 51.776 52.037 0.074 0.000 0.665 149 A CB 2.212 21.243 19.000 0.052 0.000 1.279 149 A HN 1.380 nan 8.150 nan 0.000 0.423 150 K N 0.374 120.753 120.400 -0.034 0.000 2.578 150 K HA 0.644 4.964 4.320 -0.000 0.000 0.269 150 K C -2.097 174.426 176.600 -0.127 0.000 0.941 150 K CA -0.481 55.695 56.287 -0.185 0.000 0.847 150 K CB 2.181 34.446 32.500 -0.392 0.000 1.397 150 K HN 0.757 nan 8.250 nan 0.000 0.422 151 V N 3.766 123.565 119.914 -0.192 0.000 3.040 151 V HA 0.658 4.778 4.120 -0.000 0.000 0.312 151 V C -0.727 175.265 176.094 -0.170 0.000 1.115 151 V CA -0.848 61.387 62.300 -0.109 0.000 0.998 151 V CB 2.034 33.816 31.823 -0.067 0.000 1.042 151 V HN 0.709 nan 8.190 nan 0.000 0.433 152 I N 2.108 122.633 120.570 -0.074 0.000 2.627 152 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 152 I C -0.987 175.155 176.117 0.041 0.000 1.202 152 I CA -0.544 60.732 61.300 -0.039 0.000 1.050 152 I CB 2.175 40.152 38.000 -0.039 0.000 1.264 152 I HN 0.262 nan 8.210 nan 0.000 0.429 153 V N 4.093 124.044 119.914 0.062 0.000 2.850 153 V HA 0.451 4.571 4.120 -0.000 0.000 0.315 153 V C 0.679 176.837 176.094 0.108 0.000 1.064 153 V CA -0.239 62.108 62.300 0.078 0.000 0.979 153 V CB 2.014 33.880 31.823 0.070 0.000 1.039 153 V HN 0.957 nan 8.190 nan 0.000 0.452 154 S N 2.780 118.551 115.700 0.119 0.000 2.118 154 S HA 0.458 4.928 4.470 -0.000 0.000 0.175 154 S C 0.525 175.185 174.600 0.101 0.000 1.365 154 S CA 0.397 58.670 58.200 0.122 0.000 1.837 154 S CB -0.079 63.203 63.200 0.136 0.000 0.537 154 S HN 1.181 nan 8.310 nan 0.000 0.374 155 G N -2.548 106.309 108.800 0.095 0.000 3.108 155 G HA2 0.573 4.533 3.960 -0.000 0.000 0.268 155 G HA3 0.573 4.533 3.960 -0.000 0.000 0.268 155 G C -0.554 174.385 174.900 0.065 0.000 1.361 155 G CA -0.995 44.145 45.100 0.067 0.000 1.047 155 G HN 0.576 nan 8.290 nan 0.000 0.540 156 R N -1.606 118.897 120.500 0.004 0.000 3.951 156 R HA -0.149 4.191 4.340 -0.000 0.000 0.352 156 R C 0.418 176.618 176.300 -0.167 0.000 1.178 156 R CA 0.428 56.475 56.100 -0.089 0.000 0.949 156 R CB -1.897 28.430 30.300 0.044 0.000 1.452 156 R HN 0.551 nan 8.270 nan 0.000 0.540 157 I N 1.360 121.903 120.570 -0.045 0.000 2.906 157 I HA -0.173 3.997 4.170 -0.000 0.000 0.301 157 I C 1.757 177.816 176.117 -0.096 0.000 1.221 157 I CA 1.979 63.275 61.300 -0.007 0.000 1.435 157 I CB 0.182 38.195 38.000 0.022 0.000 1.345 157 I HN 0.578 nan 8.210 nan 0.000 0.558 158 G N 4.649 113.430 108.800 -0.032 0.000 2.186 158 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.266 158 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.266 158 G C 0.993 175.727 174.900 -0.276 0.000 0.982 158 G CA 0.480 45.549 45.100 -0.052 0.000 0.670 158 G HN 1.660 nan 8.290 nan 0.000 0.533 159 G N -1.564 106.723 108.800 -0.854 0.000 2.176 159 G HA2 0.234 4.194 3.960 -0.000 0.000 0.232 159 G HA3 0.234 4.194 3.960 -0.000 0.000 0.232 159 G C 0.817 175.417 174.900 -0.500 0.000 0.986 159 G CA 1.010 45.458 45.100 -1.087 0.000 0.643 159 G HN 2.279 nan 8.290 nan 0.000 0.522 160 A N 0.689 123.306 122.820 -0.338 0.000 2.550 160 A HA 0.400 4.720 4.320 -0.000 0.000 0.263 160 A C 1.298 178.790 177.584 -0.154 0.000 1.065 160 A CA 1.655 53.586 52.037 -0.177 0.000 0.786 160 A CB -0.075 18.855 19.000 -0.116 0.000 0.985 160 A HN 0.882 nan 8.150 nan 0.000 0.518 161 E N 1.462 121.599 120.200 -0.104 0.000 2.284 161 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 161 E C 0.686 177.260 176.600 -0.044 0.000 1.008 161 E CA 1.242 57.603 56.400 -0.064 0.000 0.829 161 E CB 0.149 29.826 29.700 -0.039 0.000 0.744 161 E HN 0.696 nan 8.360 nan 0.000 0.491 162 Q N 0.344 120.117 119.800 -0.045 0.000 2.341 162 Q HA 0.366 4.706 4.340 -0.000 0.000 0.268 162 Q C -1.406 174.579 176.000 -0.024 0.000 1.013 162 Q CA -0.331 55.457 55.803 -0.025 0.000 0.798 162 Q CB 1.649 30.376 28.738 -0.019 0.000 1.253 162 Q HN 0.230 nan 8.270 nan 0.000 0.457 163 A N 4.876 127.691 122.820 -0.007 0.000 2.567 163 A HA 0.217 4.537 4.320 -0.000 0.000 0.240 163 A C 0.067 177.659 177.584 0.013 0.000 1.053 163 A CA 0.540 52.581 52.037 0.008 0.000 0.755 163 A CB 0.270 19.286 19.000 0.027 0.000 0.978 163 A HN 0.856 nan 8.150 nan 0.000 0.507 164 R N 0.499 121.011 120.500 0.021 0.000 3.416 164 R HA 0.826 5.166 4.340 -0.000 0.000 0.236 164 R C -1.126 175.205 176.300 0.053 0.000 1.576 164 R CA -0.785 55.331 56.100 0.028 0.000 1.011 164 R CB 1.140 31.451 30.300 0.018 0.000 1.670 164 R HN 0.560 nan 8.270 nan 0.000 0.519 165 T N 1.089 115.681 114.554 0.065 0.000 3.933 165 T HA 0.137 4.487 4.350 -0.000 0.000 0.357 165 T C -1.771 173.007 174.700 0.129 0.000 1.077 165 T CA -0.583 61.577 62.100 0.101 0.000 1.082 165 T CB 1.754 70.691 68.868 0.114 0.000 1.158 165 T HN 0.305 nan 8.240 nan 0.000 0.472 166 E N 1.770 122.052 120.200 0.137 0.000 2.197 166 E HA 0.529 4.879 4.350 -0.000 0.000 0.281 166 E C -0.594 176.140 176.600 0.223 0.000 0.995 166 E CA -0.403 56.092 56.400 0.160 0.000 0.808 166 E CB 0.834 30.601 29.700 0.112 0.000 1.093 166 E HN 0.531 nan 8.360 nan 0.000 0.394 167 W N 3.222 124.528 121.300 0.010 0.000 2.241 167 W HA 0.592 5.252 4.660 -0.000 0.000 0.642 167 W C -0.237 176.283 176.519 0.003 0.000 1.706 167 W CA 0.920 58.264 57.345 -0.001 0.000 0.954 167 W CB -0.251 29.203 29.460 -0.010 0.000 3.388 167 W HN 0.593 nan 8.180 nan 0.000 0.722 168 A N 0.198 123.148 122.820 0.217 0.000 2.430 168 A HA 0.388 4.708 4.320 -0.000 0.000 0.684 168 A C -0.679 176.787 177.584 -0.196 0.000 0.145 168 A CA -0.075 51.994 52.037 0.053 0.000 0.049 168 A CB -1.805 17.219 19.000 0.041 0.000 3.963 168 A HN 1.700 nan 8.150 nan 0.000 0.546 169 A N 3.064 125.808 122.820 -0.128 0.000 2.589 169 A HA 0.848 5.168 4.320 -0.000 0.000 0.296 169 A C -0.646 176.920 177.584 -0.030 0.000 1.062 169 A CA -0.065 51.855 52.037 -0.195 0.000 0.686 169 A CB 1.256 19.971 19.000 -0.476 0.000 1.282 169 A HN 1.381 nan 8.150 nan 0.000 0.404 170 Q N 0.108 119.900 119.800 -0.013 0.000 2.495 170 Q HA 0.675 5.015 4.340 -0.000 0.000 0.287 170 Q C 0.622 176.655 176.000 0.055 0.000 1.078 170 Q CA -0.354 55.469 55.803 0.033 0.000 0.793 170 Q CB 2.274 31.032 28.738 0.034 0.000 1.459 170 Q HN 2.302 nan 8.270 nan 0.000 0.422 171 G N 1.289 110.131 108.800 0.070 0.000 2.543 171 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.286 171 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.286 171 G C -0.455 174.516 174.900 0.117 0.000 1.153 171 G CA -0.011 45.149 45.100 0.101 0.000 0.968 171 G HN 0.511 nan 8.290 nan 0.000 0.544 172 R N -1.152 119.463 120.500 0.191 0.000 2.795 172 R HA 0.627 4.967 4.340 -0.000 0.000 0.275 172 R C -1.207 175.112 176.300 0.032 0.000 0.981 172 R CA -0.465 55.701 56.100 0.111 0.000 0.917 172 R CB 2.568 32.950 30.300 0.138 0.000 1.202 172 R HN 0.675 nan 8.270 nan 0.000 0.469 173 V N 2.551 122.375 119.914 -0.150 0.000 3.138 173 V HA 0.136 4.255 4.120 -0.000 0.000 0.307 173 V C -2.315 173.660 176.094 -0.197 0.000 0.985 173 V CA -0.976 61.224 62.300 -0.166 0.000 1.291 173 V CB 1.229 33.024 31.823 -0.047 0.000 0.933 173 V HN 0.713 nan 8.190 nan 0.000 0.504 174 P HA 0.215 nan 4.420 nan 0.000 0.263 174 P C 0.895 178.163 177.300 -0.053 0.000 1.601 174 P CA 0.095 63.083 63.100 -0.185 0.000 1.161 174 P CB 0.835 32.379 31.700 -0.260 0.000 1.730 175 L N 1.340 122.593 121.223 0.051 0.000 2.465 175 L HA -0.097 4.243 4.340 -0.000 0.000 0.224 175 L C 1.842 178.783 176.870 0.119 0.000 1.145 175 L CA 0.956 55.862 54.840 0.110 0.000 0.834 175 L CB -0.907 41.223 42.059 0.118 0.000 0.944 175 L HN 0.376 nan 8.230 nan 0.000 0.451 176 H N -0.779 118.303 119.070 0.020 0.000 2.497 176 H HA 0.043 4.599 4.556 -0.000 0.000 0.282 176 H C 0.648 176.054 175.328 0.130 0.000 1.003 176 H CA 0.366 56.442 56.048 0.046 0.000 1.307 176 H CB 0.246 30.007 29.762 -0.001 0.000 1.437 176 H HN 0.040 nan 8.280 nan 0.000 0.544 177 T N 2.347 117.008 114.554 0.178 0.000 2.750 177 T HA 0.056 4.406 4.350 -0.000 0.000 0.286 177 T C 0.015 174.790 174.700 0.124 0.000 0.911 177 T CA -0.344 61.828 62.100 0.120 0.000 1.130 177 T CB 0.035 68.929 68.868 0.042 0.000 0.873 177 T HN 0.053 nan 8.240 nan 0.000 0.536 178 L N 6.298 127.588 121.223 0.111 0.000 2.415 178 L HA 0.297 4.637 4.340 -0.000 0.000 0.269 178 L C 0.792 177.640 176.870 -0.035 0.000 1.244 178 L CA 0.605 55.421 54.840 -0.039 0.000 1.113 178 L CB -1.081 40.898 42.059 -0.134 0.000 1.352 178 L HN 0.690 nan 8.230 nan 0.000 0.433 179 R N 3.845 124.346 120.500 0.002 0.000 2.107 179 R HA 0.102 4.442 4.340 -0.000 0.000 0.192 179 R C -1.175 175.187 176.300 0.104 0.000 0.815 179 R CA 0.752 56.872 56.100 0.034 0.000 0.740 179 R CB -1.030 29.292 30.300 0.038 0.000 1.487 179 R HN 0.471 nan 8.270 nan 0.000 0.292 180 A N 1.799 124.696 122.820 0.128 0.000 2.733 180 A HA 0.137 4.457 4.320 -0.000 0.000 0.232 180 A C 0.668 178.415 177.584 0.272 0.000 1.251 180 A CA 0.501 52.698 52.037 0.267 0.000 1.015 180 A CB 0.215 19.318 19.000 0.172 0.000 1.291 180 A HN 0.667 nan 8.150 nan 0.000 0.595 181 N N 0.420 119.205 118.700 0.143 0.000 2.677 181 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 181 N C -0.403 175.192 175.510 0.142 0.000 1.073 181 N CA 0.819 53.931 53.050 0.103 0.000 0.737 181 N CB -1.617 36.913 38.487 0.072 0.000 0.999 181 N HN 0.618 nan 8.380 nan 0.000 0.543 182 I N 0.396 121.075 120.570 0.182 0.000 2.581 182 I HA -0.046 4.124 4.170 -0.000 0.000 0.285 182 I C 0.753 176.941 176.117 0.118 0.000 1.129 182 I CA -0.082 61.340 61.300 0.202 0.000 1.397 182 I CB 0.108 38.228 38.000 0.200 0.000 1.399 182 I HN 0.221 nan 8.210 nan 0.000 0.537 183 D N 6.813 127.270 120.400 0.095 0.000 2.308 183 D HA 0.082 4.722 4.640 -0.000 0.000 0.251 183 D C -1.032 175.273 176.300 0.009 0.000 1.127 183 D CA 0.111 54.140 54.000 0.049 0.000 0.876 183 D CB 0.654 41.468 40.800 0.023 0.000 1.176 183 D HN 0.322 nan 8.370 nan 0.000 0.446 184 Y N 2.105 122.313 120.300 -0.154 0.000 2.364 184 Y HA 0.594 5.144 4.550 -0.000 0.000 0.340 184 Y C -0.329 175.479 175.900 -0.152 0.000 0.975 184 Y CA -0.612 57.301 58.100 -0.313 0.000 1.089 184 Y CB 1.784 39.971 38.460 -0.455 0.000 1.192 184 Y HN 0.379 nan 8.280 nan 0.000 0.454 185 G N 5.822 114.152 108.800 -0.783 0.000 2.707 185 G HA2 0.424 4.384 3.960 -0.000 0.000 0.299 185 G HA3 0.424 4.384 3.960 -0.000 0.000 0.299 185 G C -2.440 172.091 174.900 -0.614 0.000 1.442 185 G CA -0.626 44.184 45.100 -0.484 0.000 1.009 185 G HN 0.595 nan 8.290 nan 0.000 0.515 186 F N 3.190 122.855 119.950 -0.475 0.000 2.436 186 F HA 0.770 5.297 4.527 -0.000 0.000 0.340 186 F C -0.010 175.720 175.800 -0.116 0.000 1.113 186 F CA -1.096 56.738 58.000 -0.277 0.000 1.022 186 F CB 1.924 40.903 39.000 -0.035 0.000 1.128 186 F HN 0.640 nan 8.300 nan 0.000 0.466 187 A N 7.761 129.916 122.820 -1.110 0.000 2.319 187 A HA 0.551 4.871 4.320 -0.000 0.000 0.310 187 A C -0.990 175.870 177.584 -1.208 0.000 1.152 187 A CA -0.735 50.789 52.037 -0.854 0.000 0.783 187 A CB 0.790 19.538 19.000 -0.420 0.000 1.184 187 A HN 0.890 nan 8.150 nan 0.000 0.474 188 L N 1.536 122.281 121.223 -0.796 0.000 2.475 188 L HA 0.652 4.992 4.340 -0.000 0.000 0.212 188 L C 0.566 177.297 176.870 -0.232 0.000 1.204 188 L CA 0.856 55.482 54.840 -0.355 0.000 0.843 188 L CB 1.360 43.412 42.059 -0.012 0.000 1.360 188 L HN 1.157 nan 8.230 nan 0.000 0.527 189 A N 1.445 124.209 122.820 -0.093 0.000 2.778 189 A HA 0.283 4.603 4.320 -0.000 0.000 0.249 189 A C -0.243 177.311 177.584 -0.050 0.000 1.317 189 A CA -0.606 51.386 52.037 -0.075 0.000 1.170 189 A CB -0.015 18.946 19.000 -0.065 0.000 1.341 189 A HN 0.705 nan 8.150 nan 0.000 0.785 190 R N 0.549 121.016 120.500 -0.056 0.000 2.638 190 R HA 0.396 4.736 4.340 -0.000 0.000 0.268 190 R C -0.039 176.188 176.300 -0.122 0.000 1.006 190 R CA 0.904 56.964 56.100 -0.066 0.000 1.088 190 R CB 0.395 30.662 30.300 -0.055 0.000 0.950 190 R HN 0.502 nan 8.270 nan 0.000 0.419 191 T N -0.240 114.196 114.554 -0.196 0.000 2.838 191 T HA 0.082 4.432 4.350 -0.000 0.000 0.292 191 T C 1.031 175.513 174.700 -0.364 0.000 1.113 191 T CA -0.635 61.231 62.100 -0.390 0.000 1.008 191 T CB 1.829 70.197 68.868 -0.834 0.000 1.259 191 T HN 0.631 nan 8.240 nan 0.000 0.520 192 T N -0.185 114.123 114.554 -0.410 0.000 2.904 192 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 192 T C 1.672 176.300 174.700 -0.119 0.000 1.059 192 T CA 1.880 63.862 62.100 -0.196 0.000 1.137 192 T CB -0.405 68.404 68.868 -0.098 0.000 0.879 192 T HN 0.661 nan 8.240 nan 0.000 0.467 193 Y N -0.312 120.001 120.300 0.021 0.000 2.436 193 Y HA 0.639 5.189 4.550 -0.000 0.000 0.288 193 Y C 1.446 177.359 175.900 0.022 0.000 1.112 193 Y CA -0.109 58.003 58.100 0.020 0.000 1.220 193 Y CB -0.608 37.864 38.460 0.020 0.000 1.073 193 Y HN 0.257 nan 8.280 nan 0.000 0.552 194 G N -0.175 108.706 108.800 0.135 0.000 3.218 194 G HA2 0.505 4.465 3.960 -0.000 0.000 0.143 194 G HA3 0.505 4.465 3.960 -0.000 0.000 0.143 194 G C -1.450 173.481 174.900 0.051 0.000 1.220 194 G CA 0.123 45.325 45.100 0.170 0.000 1.382 194 G HN 0.071 nan 8.290 nan 0.000 0.682 195 V N 0.686 120.672 119.914 0.119 0.000 3.204 195 V HA 0.664 4.784 4.120 -0.000 0.000 0.298 195 V C -1.329 174.844 176.094 0.131 0.000 1.328 195 V CA -0.623 61.725 62.300 0.079 0.000 1.035 195 V CB 2.147 34.017 31.823 0.078 0.000 1.095 195 V HN 0.681 nan 8.190 nan 0.000 0.442 196 L N 1.770 123.058 121.223 0.107 0.000 2.482 196 L HA 0.711 5.051 4.340 -0.000 0.000 0.263 196 L C 0.214 177.149 176.870 0.109 0.000 0.957 196 L CA -0.331 54.584 54.840 0.124 0.000 0.836 196 L CB 2.094 44.228 42.059 0.125 0.000 1.324 196 L HN 0.852 nan 8.230 nan 0.000 0.406 197 G N 1.420 110.326 108.800 0.176 0.000 2.425 197 G HA2 0.608 4.568 3.960 -0.000 0.000 0.302 197 G HA3 0.608 4.568 3.960 -0.000 0.000 0.302 197 G C -0.715 174.238 174.900 0.089 0.000 1.159 197 G CA -0.353 44.908 45.100 0.269 0.000 0.865 197 G HN 0.289 nan 8.290 nan 0.000 0.515 198 V N 1.210 121.025 119.914 -0.165 0.000 2.482 198 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 198 V C -0.337 175.687 176.094 -0.116 0.000 1.026 198 V CA -1.021 61.193 62.300 -0.144 0.000 0.856 198 V CB 1.458 33.147 31.823 -0.225 0.000 1.001 198 V HN 0.705 nan 8.190 nan 0.000 0.424 199 K N 3.032 123.459 120.400 0.044 0.000 2.244 199 K HA 0.878 5.198 4.320 -0.000 0.000 0.260 199 K C -0.504 176.119 176.600 0.038 0.000 0.951 199 K CA -0.502 55.822 56.287 0.060 0.000 0.826 199 K CB 2.630 35.339 32.500 0.348 0.000 1.108 199 K HN 0.843 nan 8.250 nan 0.000 0.433 200 A N 3.005 125.754 122.820 -0.118 0.000 2.343 200 A HA 0.620 4.940 4.320 -0.000 0.000 0.316 200 A C -1.690 175.887 177.584 -0.013 0.000 1.104 200 A CA -0.610 51.414 52.037 -0.022 0.000 0.768 200 A CB 0.538 19.471 19.000 -0.110 0.000 1.213 200 A HN 0.614 nan 8.150 nan 0.000 0.456 201 Y N 1.910 122.160 120.300 -0.084 0.000 2.326 201 Y HA 0.555 5.105 4.550 -0.000 0.000 0.329 201 Y C -0.197 175.712 175.900 0.015 0.000 0.973 201 Y CA -0.911 57.185 58.100 -0.005 0.000 1.162 201 Y CB 1.587 40.051 38.460 0.006 0.000 1.147 201 Y HN 0.523 nan 8.280 nan 0.000 0.456 202 I N 4.568 125.233 120.570 0.159 0.000 2.406 202 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 202 I C -1.069 175.183 176.117 0.225 0.000 0.999 202 I CA -0.902 60.486 61.300 0.147 0.000 1.124 202 I CB 1.549 39.591 38.000 0.070 0.000 1.289 202 I HN 0.382 nan 8.210 nan 0.000 0.441 203 F N 9.118 129.100 119.950 0.053 0.000 2.404 203 F HA 0.676 5.203 4.527 -0.000 0.000 0.354 203 F C -1.121 174.700 175.800 0.034 0.000 1.122 203 F CA -1.448 56.583 58.000 0.051 0.000 1.080 203 F CB 0.954 39.988 39.000 0.055 0.000 1.131 203 F HN 0.221 nan 8.300 nan 0.000 0.471 204 L N 4.399 125.471 121.223 -0.251 0.000 2.504 204 L HA 0.864 5.204 4.340 -0.000 0.000 0.265 204 L C -0.199 176.447 176.870 -0.372 0.000 0.975 204 L CA -0.899 53.722 54.840 -0.364 0.000 0.864 204 L CB 1.138 43.120 42.059 -0.129 0.000 1.212 204 L HN 1.002 nan 8.230 nan 0.000 0.416 205 G N 1.036 109.516 108.800 -0.534 0.000 3.277 205 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.684 205 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.684 205 G C 0.134 174.973 174.900 -0.101 0.000 0.923 205 G CA 0.357 45.294 45.100 -0.272 0.000 0.779 205 G HN 1.040 nan 8.290 nan 0.000 0.508 206 E N 1.070 121.293 120.200 0.038 0.000 2.021 206 E HA 0.096 4.446 4.350 -0.000 0.000 0.191 206 E C 1.995 178.684 176.600 0.149 0.000 0.971 206 E CA 0.824 57.384 56.400 0.266 0.000 0.825 206 E CB 0.018 29.893 29.700 0.291 0.000 0.788 206 E HN 0.626 nan 8.360 nan 0.000 0.460 207 V N 0.000 119.968 119.914 0.090 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.336 62.300 0.060 0.000 1.235 207 V CB 0.000 31.847 31.823 0.041 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556