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 2x9t_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 0.000 174.869 174.900 -0.052 0.000 0.946 2 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 3 N N 0.515 119.181 118.700 -0.057 0.000 3.178 3 N HA 0.747 5.487 4.740 -0.000 0.000 0.352 3 N C -0.355 175.105 175.510 -0.084 0.000 1.423 3 N CA -0.876 52.135 53.050 -0.065 0.000 0.698 3 N CB 0.206 38.661 38.487 -0.054 0.000 1.400 3 N HN 0.353 nan 8.380 nan 0.000 0.586 4 K N -0.705 119.637 120.400 -0.097 0.000 7.454 4 K HA -0.133 4.187 4.320 -0.000 0.000 0.649 4 K C -1.106 175.405 176.600 -0.147 0.000 2.590 4 K CA 0.405 56.613 56.287 -0.132 0.000 1.946 4 K CB -0.941 31.490 32.500 -0.116 0.000 2.011 4 K HN 0.626 nan 8.250 nan 0.000 0.289 5 I N 1.144 121.605 120.570 -0.182 0.000 2.797 5 I HA 0.301 4.471 4.170 -0.000 0.000 0.307 5 I C 0.302 176.344 176.117 -0.126 0.000 1.033 5 I CA -0.924 60.283 61.300 -0.155 0.000 1.071 5 I CB 1.601 39.511 38.000 -0.149 0.000 1.255 5 I HN 0.756 nan 8.210 nan 0.000 0.445 6 H N 6.246 125.200 119.070 -0.194 0.000 3.193 6 H HA 0.018 4.573 4.556 -0.000 0.000 0.306 6 H C -1.532 173.711 175.328 -0.141 0.000 0.960 6 H CA -0.446 55.465 56.048 -0.229 0.000 1.375 6 H CB 0.820 30.495 29.762 -0.144 0.000 1.321 6 H HN 0.429 nan 8.280 nan 0.000 0.578 7 P HA -0.071 nan 4.420 nan 0.000 0.249 7 P C 0.743 178.061 177.300 0.032 0.000 1.229 7 P CA 0.471 63.620 63.100 0.081 0.000 0.788 7 P CB 0.504 32.216 31.700 0.020 0.000 1.072 8 I N 0.437 120.915 120.570 -0.153 0.000 2.522 8 I HA 0.068 4.238 4.170 -0.000 0.000 0.240 8 I C 2.623 178.605 176.117 -0.225 0.000 1.078 8 I CA 1.432 62.583 61.300 -0.248 0.000 1.422 8 I CB -2.079 35.643 38.000 -0.463 0.000 1.188 8 I HN -0.020 nan 8.210 nan 0.000 0.442 9 G N 0.091 108.733 108.800 -0.264 0.000 2.527 9 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.219 9 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.219 9 G C 1.509 176.390 174.900 -0.032 0.000 1.117 9 G CA 0.225 45.226 45.100 -0.165 0.000 0.759 9 G HN 0.295 nan 8.290 nan 0.000 0.556 10 F N 0.630 120.493 119.950 -0.146 0.000 2.569 10 F HA 0.321 4.848 4.527 -0.000 0.000 0.295 10 F C 2.197 177.943 175.800 -0.090 0.000 1.115 10 F CA 0.119 58.061 58.000 -0.096 0.000 1.450 10 F CB 0.347 39.306 39.000 -0.069 0.000 1.107 10 F HN -0.059 nan 8.300 nan 0.000 0.563 11 R N -0.044 120.323 120.500 -0.222 0.000 2.282 11 R HA 0.197 4.537 4.340 -0.000 0.000 0.195 11 R C 2.233 178.393 176.300 -0.233 0.000 0.909 11 R CA 0.208 56.138 56.100 -0.284 0.000 1.039 11 R CB -0.771 29.430 30.300 -0.166 0.000 1.015 11 R HN 0.348 nan 8.270 nan 0.000 0.513 12 L N 0.284 121.348 121.223 -0.264 0.000 2.040 12 L HA -0.316 4.024 4.340 -0.000 0.000 0.228 12 L C 2.377 179.075 176.870 -0.287 0.000 1.092 12 L CA 2.114 56.723 54.840 -0.386 0.000 0.805 12 L CB -1.356 40.349 42.059 -0.592 0.000 0.905 12 L HN 0.305 nan 8.230 nan 0.000 0.443 13 G N -0.510 108.162 108.800 -0.213 0.000 2.719 13 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 13 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 13 G C 1.048 175.934 174.900 -0.023 0.000 1.234 13 G CA 1.499 46.551 45.100 -0.079 0.000 0.788 13 G HN 0.389 nan 8.290 nan 0.000 0.619 14 I N -2.580 117.947 120.570 -0.072 0.000 4.787 14 I HA 0.264 4.434 4.170 -0.000 0.000 0.181 14 I C 2.177 178.265 176.117 -0.047 0.000 1.094 14 I CA 0.534 61.811 61.300 -0.038 0.000 1.670 14 I CB 0.472 38.441 38.000 -0.051 0.000 1.325 14 I HN 0.374 nan 8.210 nan 0.000 0.439 15 T N 0.786 115.315 114.554 -0.042 0.000 9.723 15 T HA -0.376 3.974 4.350 -0.000 0.000 0.319 15 T C 0.588 175.280 174.700 -0.014 0.000 1.568 15 T CA 2.235 64.317 62.100 -0.029 0.000 1.898 15 T CB -1.027 67.810 68.868 -0.053 0.000 2.243 15 T HN 0.626 nan 8.240 nan 0.000 0.682 16 R N 3.527 124.004 120.500 -0.039 0.000 2.441 16 R HA 0.413 4.753 4.340 -0.000 0.000 0.284 16 R C -0.779 175.520 176.300 -0.003 0.000 1.070 16 R CA -0.141 55.944 56.100 -0.025 0.000 1.047 16 R CB 0.460 30.724 30.300 -0.060 0.000 1.016 16 R HN 0.449 nan 8.270 nan 0.000 0.477 17 D N 1.849 122.287 120.400 0.063 0.000 2.387 17 D HA 0.169 4.809 4.640 -0.000 0.000 0.251 17 D C 0.265 176.679 176.300 0.189 0.000 1.141 17 D CA -0.238 53.870 54.000 0.181 0.000 0.987 17 D CB 0.321 41.230 40.800 0.181 0.000 1.116 17 D HN 0.359 nan 8.370 nan 0.000 0.491 18 W N 0.018 121.319 121.300 0.001 0.000 1.549 18 W HA 0.010 4.670 4.660 -0.000 0.000 0.402 18 W C 1.282 177.809 176.519 0.014 0.000 1.923 18 W CA 0.384 57.731 57.345 0.003 0.000 2.123 18 W CB 0.261 29.721 29.460 0.001 0.000 1.614 18 W HN 0.444 nan 8.180 nan 0.000 0.858 19 E N -0.684 119.707 120.200 0.319 0.000 2.744 19 E HA 0.046 4.395 4.350 -0.000 0.000 0.210 19 E C -0.790 175.938 176.600 0.213 0.000 0.950 19 E CA 0.161 56.669 56.400 0.179 0.000 1.282 19 E CB 0.392 30.151 29.700 0.100 0.000 1.123 19 E HN 0.165 nan 8.360 nan 0.000 0.544 20 S N 0.863 116.745 115.700 0.303 0.000 2.666 20 S HA 0.162 4.632 4.470 -0.000 0.000 0.165 20 S C -1.385 173.385 174.600 0.284 0.000 0.865 20 S CA -0.753 57.657 58.200 0.351 0.000 1.038 20 S CB -0.042 63.407 63.200 0.415 0.000 1.507 20 S HN 0.301 nan 8.310 nan 0.000 0.422 21 R N 3.101 123.711 120.500 0.183 0.000 2.294 21 R HA 0.787 5.127 4.340 -0.000 0.000 0.319 21 R C -0.758 175.603 176.300 0.101 0.000 0.984 21 R CA -0.739 55.290 56.100 -0.118 0.000 0.861 21 R CB 0.690 30.877 30.300 -0.187 0.000 1.104 21 R HN 0.543 nan 8.270 nan 0.000 0.451 22 W N 2.961 124.139 121.300 -0.203 0.000 3.890 22 W HA 0.098 4.758 4.660 -0.000 0.000 0.298 22 W C -1.847 174.553 176.519 -0.197 0.000 1.165 22 W CA -1.720 55.534 57.345 -0.153 0.000 1.343 22 W CB -1.206 28.175 29.460 -0.132 0.000 1.067 22 W HN 0.630 nan 8.180 nan 0.000 0.398 23 Y N 3.644 123.841 120.300 -0.171 0.000 2.709 23 Y HA 0.359 4.909 4.550 -0.000 0.000 0.348 23 Y C -0.074 175.750 175.900 -0.126 0.000 1.267 23 Y CA 1.750 59.712 58.100 -0.229 0.000 1.486 23 Y CB 0.696 39.083 38.460 -0.121 0.000 1.356 23 Y HN 0.718 nan 8.280 nan 0.000 0.639 24 A N 2.661 124.598 122.820 -1.472 0.000 2.599 24 A HA 0.596 4.916 4.320 -0.000 0.000 0.294 24 A C -0.656 176.421 177.584 -0.845 0.000 1.055 24 A CA -0.421 51.105 52.037 -0.852 0.000 0.683 24 A CB 0.330 19.104 19.000 -0.378 0.000 1.278 24 A HN 1.293 nan 8.150 nan 0.000 0.412 25 G N 0.048 108.661 108.800 -0.313 0.000 2.420 25 G HA2 0.466 4.426 3.960 -0.000 0.000 0.284 25 G HA3 0.466 4.426 3.960 -0.000 0.000 0.284 25 G C 0.613 175.532 174.900 0.032 0.000 1.177 25 G CA -0.165 44.880 45.100 -0.091 0.000 0.841 25 G HN 1.039 nan 8.290 nan 0.000 0.527 26 K N 0.461 120.897 120.400 0.060 0.000 2.589 26 K HA -0.072 4.248 4.320 -0.000 0.000 0.195 26 K C 1.167 177.817 176.600 0.083 0.000 1.040 26 K CA 0.994 57.327 56.287 0.076 0.000 0.950 26 K CB 0.105 32.635 32.500 0.050 0.000 0.781 26 K HN 0.405 nan 8.250 nan 0.000 0.486 27 K N -0.301 120.157 120.400 0.096 0.000 2.354 27 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 27 K C 1.717 178.421 176.600 0.174 0.000 1.045 27 K CA 0.063 56.417 56.287 0.112 0.000 1.026 27 K CB 0.514 33.065 32.500 0.086 0.000 0.866 27 K HN 0.045 nan 8.250 nan 0.000 0.530 28 Q N -0.856 119.053 119.800 0.181 0.000 2.548 28 Q HA 0.112 4.452 4.340 -0.000 0.000 0.230 28 Q C 1.461 177.654 176.000 0.322 0.000 0.899 28 Q CA 0.379 56.326 55.803 0.240 0.000 0.936 28 Q CB -0.200 28.633 28.738 0.158 0.000 1.114 28 Q HN 0.284 nan 8.270 nan 0.000 0.606 29 Y N 2.273 122.659 120.300 0.143 0.000 2.185 29 Y HA -0.449 4.101 4.550 -0.000 0.000 0.268 29 Y C 2.628 178.639 175.900 0.184 0.000 1.281 29 Y CA 2.337 60.537 58.100 0.166 0.000 1.101 29 Y CB 0.116 38.559 38.460 -0.028 0.000 0.914 29 Y HN 0.118 nan 8.280 nan 0.000 0.517 30 R N -0.645 120.019 120.500 0.272 0.000 2.082 30 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 30 R C 2.179 178.498 176.300 0.031 0.000 1.136 30 R CA 2.052 58.181 56.100 0.048 0.000 0.935 30 R CB -0.598 29.596 30.300 -0.175 0.000 0.842 30 R HN 0.500 nan 8.270 nan 0.000 0.430 31 H N 0.479 119.633 119.070 0.141 0.000 2.353 31 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 31 H C 2.260 177.634 175.328 0.076 0.000 1.090 31 H CA 1.807 57.907 56.048 0.088 0.000 1.327 31 H CB -0.167 29.628 29.762 0.054 0.000 1.383 31 H HN 0.274 nan 8.280 nan 0.000 0.508 32 L N 0.100 121.455 121.223 0.219 0.000 2.005 32 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 32 L C 2.707 179.617 176.870 0.068 0.000 1.072 32 L CA 0.567 55.407 54.840 0.001 0.000 0.744 32 L CB -0.545 41.404 42.059 -0.182 0.000 0.895 32 L HN 0.138 nan 8.230 nan 0.000 0.433 33 L N 0.533 122.038 121.223 0.470 0.000 2.043 33 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 33 L C 2.350 179.375 176.870 0.258 0.000 1.075 33 L CA 1.705 56.873 54.840 0.546 0.000 0.752 33 L CB -0.570 41.848 42.059 0.600 0.000 0.891 33 L HN 0.224 nan 8.230 nan 0.000 0.432 34 L N -1.034 120.293 121.223 0.174 0.000 2.131 34 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 34 L C 2.425 179.337 176.870 0.069 0.000 1.092 34 L CA 1.774 56.675 54.840 0.101 0.000 0.759 34 L CB -0.402 41.700 42.059 0.073 0.000 0.903 34 L HN 0.521 nan 8.230 nan 0.000 0.435 35 E N -0.003 120.222 120.200 0.041 0.000 2.031 35 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 35 E C 1.704 178.295 176.600 -0.015 0.000 0.994 35 E CA 1.708 58.101 56.400 -0.012 0.000 0.800 35 E CB -0.035 29.616 29.700 -0.081 0.000 0.752 35 E HN 0.539 nan 8.360 nan 0.000 0.447 36 D N 0.115 120.506 120.400 -0.015 0.000 2.149 36 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 36 D C 2.034 178.362 176.300 0.047 0.000 1.001 36 D CA 1.162 55.172 54.000 0.016 0.000 0.849 36 D CB -0.235 40.627 40.800 0.103 0.000 0.939 36 D HN 0.164 nan 8.370 nan 0.000 0.449 37 Q N 0.255 120.096 119.800 0.067 0.000 2.016 37 Q HA 0.021 4.361 4.340 -0.000 0.000 0.200 37 Q C 2.215 178.237 176.000 0.037 0.000 0.978 37 Q CA 1.147 56.986 55.803 0.060 0.000 0.833 37 Q CB -0.200 28.580 28.738 0.069 0.000 0.895 37 Q HN 0.309 nan 8.270 nan 0.000 0.427 38 R N -0.163 120.355 120.500 0.030 0.000 2.159 38 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 38 R C 2.143 178.450 176.300 0.011 0.000 1.131 38 R CA 1.151 57.262 56.100 0.019 0.000 0.982 38 R CB -0.422 29.888 30.300 0.016 0.000 0.868 38 R HN 0.305 nan 8.270 nan 0.000 0.453 39 I N 0.376 120.951 120.570 0.007 0.000 2.235 39 I HA -0.171 3.999 4.170 -0.000 0.000 0.241 39 I C 2.339 178.462 176.117 0.010 0.000 1.085 39 I CA 0.938 62.239 61.300 0.002 0.000 1.378 39 I CB -0.167 37.826 38.000 -0.011 0.000 1.076 39 I HN 0.085 nan 8.210 nan 0.000 0.415 40 R N 0.723 121.234 120.500 0.018 0.000 2.241 40 R HA -0.098 4.242 4.340 -0.000 0.000 0.224 40 R C 2.178 178.489 176.300 0.017 0.000 1.101 40 R CA 1.151 57.263 56.100 0.022 0.000 0.995 40 R CB -0.420 29.900 30.300 0.033 0.000 0.870 40 R HN 0.442 nan 8.270 nan 0.000 0.463 41 G N 0.909 109.718 108.800 0.016 0.000 2.395 41 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 41 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 41 G C 1.256 176.159 174.900 0.006 0.000 1.177 41 G CA -0.030 45.076 45.100 0.009 0.000 0.794 41 G HN 0.134 nan 8.290 nan 0.000 0.532 42 L N 0.624 121.851 121.223 0.008 0.000 2.109 42 L HA 0.249 4.589 4.340 -0.000 0.000 0.207 42 L C 2.552 179.431 176.870 0.014 0.000 1.086 42 L CA 1.147 55.992 54.840 0.009 0.000 0.760 42 L CB -0.405 41.658 42.059 0.007 0.000 0.910 42 L HN 0.157 nan 8.230 nan 0.000 0.437 43 L N -0.880 120.352 121.223 0.015 0.000 2.376 43 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 43 L C 2.330 179.218 176.870 0.030 0.000 1.133 43 L CA 0.472 55.325 54.840 0.022 0.000 0.816 43 L CB -0.410 41.661 42.059 0.020 0.000 0.933 43 L HN 0.297 nan 8.230 nan 0.000 0.449 44 E N 0.896 121.108 120.200 0.021 0.000 2.015 44 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 44 E C 1.965 178.583 176.600 0.029 0.000 0.991 44 E CA 1.401 57.810 56.400 0.016 0.000 0.802 44 E CB 0.165 29.858 29.700 -0.010 0.000 0.759 44 E HN 0.282 nan 8.360 nan 0.000 0.447 45 K N 0.512 120.922 120.400 0.017 0.000 1.978 45 K HA -0.087 4.233 4.320 -0.000 0.000 0.221 45 K C 0.531 177.180 176.600 0.081 0.000 1.036 45 K CA 1.279 57.584 56.287 0.031 0.000 0.996 45 K CB -0.419 32.090 32.500 0.014 0.000 0.755 45 K HN 0.114 nan 8.250 nan 0.000 0.445 46 E N 1.451 121.684 120.200 0.055 0.000 1.855 46 E HA -0.027 4.323 4.350 -0.000 0.000 0.259 46 E C 0.060 176.692 176.600 0.054 0.000 1.229 46 E CA 0.127 56.559 56.400 0.053 0.000 1.042 46 E CB 0.055 29.774 29.700 0.032 0.000 1.079 46 E HN 0.218 nan 8.360 nan 0.000 0.434 47 L N 1.589 122.858 121.223 0.077 0.000 4.491 47 L HA -0.101 4.239 4.340 -0.000 0.000 0.536 47 L C 0.743 177.667 176.870 0.090 0.000 0.737 47 L CA 0.210 55.087 54.840 0.062 0.000 2.265 47 L CB -0.778 41.314 42.059 0.055 0.000 2.074 47 L HN 0.420 nan 8.230 nan 0.000 0.521 48 Y N 1.184 121.479 120.300 -0.009 0.000 2.365 48 Y HA -0.092 4.458 4.550 -0.000 0.000 0.287 48 Y C 1.929 177.822 175.900 -0.012 0.000 1.162 48 Y CA 2.077 60.168 58.100 -0.014 0.000 1.260 48 Y CB -0.418 38.031 38.460 -0.017 0.000 0.976 48 Y HN 0.277 nan 8.280 nan 0.000 0.548 49 S N -0.323 115.277 115.700 -0.167 0.000 2.561 49 S HA 0.131 4.601 4.470 -0.000 0.000 0.225 49 S C 1.954 176.461 174.600 -0.156 0.000 0.977 49 S CA 0.559 58.613 58.200 -0.243 0.000 0.926 49 S CB -0.252 62.874 63.200 -0.122 0.000 0.769 49 S HN 0.612 nan 8.310 nan 0.000 0.533 50 A N 0.592 123.358 122.820 -0.091 0.000 2.035 50 A HA 0.585 4.905 4.320 -0.000 0.000 0.208 50 A C 1.404 178.961 177.584 -0.045 0.000 1.206 50 A CA 0.557 52.564 52.037 -0.050 0.000 0.773 50 A CB -0.210 18.782 19.000 -0.012 0.000 0.878 50 A HN 0.889 nan 8.150 nan 0.000 0.469 51 G N 0.624 109.404 108.800 -0.032 0.000 2.427 51 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.193 51 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.193 51 G C 0.108 175.025 174.900 0.029 0.000 1.086 51 G CA -0.240 44.857 45.100 -0.004 0.000 0.818 51 G HN 1.370 nan 8.290 nan 0.000 0.490 52 L N -2.128 119.125 121.223 0.049 0.000 3.359 52 L HA 0.437 4.777 4.340 -0.000 0.000 0.303 52 L C 1.447 178.332 176.870 0.025 0.000 1.333 52 L CA 0.442 55.306 54.840 0.041 0.000 1.193 52 L CB -0.555 41.532 42.059 0.048 0.000 1.490 52 L HN 0.489 nan 8.230 nan 0.000 0.419 53 A N 3.552 126.384 122.820 0.020 0.000 2.252 53 A HA 0.173 4.493 4.320 -0.000 0.000 0.207 53 A C 0.913 178.485 177.584 -0.021 0.000 1.194 53 A CA 0.254 52.294 52.037 0.005 0.000 0.809 53 A CB -0.203 18.807 19.000 0.016 0.000 0.814 53 A HN 0.924 nan 8.150 nan 0.000 0.482 54 R N -3.179 117.291 120.500 -0.051 0.000 3.429 54 R HA 0.307 4.647 4.340 -0.000 0.000 0.277 54 R C -2.497 173.691 176.300 -0.186 0.000 0.978 54 R CA -0.394 55.630 56.100 -0.127 0.000 0.891 54 R CB 0.484 30.666 30.300 -0.197 0.000 1.299 54 R HN 0.097 nan 8.270 nan 0.000 0.541 55 V N 2.757 122.566 119.914 -0.175 0.000 2.722 55 V HA 0.182 4.302 4.120 -0.000 0.000 0.260 55 V C -1.079 174.964 176.094 -0.085 0.000 0.941 55 V CA -0.667 61.557 62.300 -0.127 0.000 0.888 55 V CB 1.205 33.009 31.823 -0.033 0.000 1.059 55 V HN 0.740 nan 8.190 nan 0.000 0.486 56 D N 3.543 123.864 120.400 -0.131 0.000 2.350 56 D HA 0.500 5.140 4.640 -0.000 0.000 0.249 56 D C -0.425 175.912 176.300 0.062 0.000 1.119 56 D CA 0.228 54.233 54.000 0.007 0.000 0.886 56 D CB 1.023 41.854 40.800 0.053 0.000 1.195 56 D HN 0.461 nan 8.370 nan 0.000 0.437 57 I N 3.371 123.999 120.570 0.096 0.000 2.468 57 I HA 0.208 4.378 4.170 -0.000 0.000 0.284 57 I C -0.103 176.076 176.117 0.103 0.000 1.038 57 I CA -0.620 60.723 61.300 0.073 0.000 1.083 57 I CB 1.482 39.504 38.000 0.036 0.000 1.223 57 I HN 0.348 nan 8.210 nan 0.000 0.443 58 E N 6.378 126.618 120.200 0.068 0.000 2.227 58 E HA 0.689 5.039 4.350 -0.000 0.000 0.268 58 E C -0.785 175.817 176.600 0.004 0.000 0.990 58 E CA -0.992 55.457 56.400 0.082 0.000 0.856 58 E CB 1.938 31.680 29.700 0.069 0.000 1.159 58 E HN 0.404 nan 8.360 nan 0.000 0.401 59 R N 0.398 120.916 120.500 0.031 0.000 2.572 59 R HA 0.269 4.609 4.340 -0.000 0.000 0.273 59 R C -0.353 175.972 176.300 0.042 0.000 1.168 59 R CA -0.259 55.820 56.100 -0.035 0.000 1.021 59 R CB 1.487 31.653 30.300 -0.223 0.000 1.249 59 R HN 0.633 nan 8.270 nan 0.000 0.423 60 A N 1.918 124.752 122.820 0.022 0.000 1.911 60 A HA 0.585 4.905 4.320 -0.000 0.000 0.212 60 A C 0.451 178.060 177.584 0.041 0.000 1.189 60 A CA 1.223 53.285 52.037 0.041 0.000 0.639 60 A CB 0.324 19.337 19.000 0.023 0.000 0.839 60 A HN 0.810 nan 8.150 nan 0.000 0.449 61 A N -1.364 121.459 122.820 0.006 0.000 2.272 61 A HA 0.453 4.773 4.320 -0.000 0.000 0.286 61 A C -0.378 177.192 177.584 -0.024 0.000 0.977 61 A CA -0.049 51.988 52.037 -0.001 0.000 0.822 61 A CB -0.716 18.298 19.000 0.023 0.000 0.955 61 A HN 0.604 nan 8.150 nan 0.000 0.349 62 D N 0.268 120.642 120.400 -0.044 0.000 2.983 62 D HA -0.215 4.425 4.640 -0.000 0.000 0.225 62 D C 0.384 176.654 176.300 -0.051 0.000 1.174 62 D CA 2.217 56.188 54.000 -0.047 0.000 0.831 62 D CB -1.019 39.764 40.800 -0.028 0.000 1.104 62 D HN 1.098 nan 8.370 nan 0.000 0.421 63 N N -1.586 117.075 118.700 -0.064 0.000 3.157 63 N HA 0.670 5.410 4.740 -0.000 0.000 0.291 63 N C -1.251 174.207 175.510 -0.087 0.000 1.515 63 N CA -0.729 52.286 53.050 -0.059 0.000 0.807 63 N CB 1.614 40.079 38.487 -0.037 0.000 1.672 63 N HN -0.057 nan 8.380 nan 0.000 0.592 64 V N -1.236 118.636 119.914 -0.071 0.000 2.891 64 V HA 0.663 4.783 4.120 -0.000 0.000 0.304 64 V C -0.333 175.734 176.094 -0.045 0.000 1.171 64 V CA -0.797 61.453 62.300 -0.084 0.000 0.943 64 V CB 1.476 33.242 31.823 -0.095 0.000 1.037 64 V HN 1.017 nan 8.190 nan 0.000 0.427 65 A N 2.975 125.775 122.820 -0.033 0.000 3.003 65 A HA 0.555 4.875 4.320 -0.000 0.000 0.301 65 A C 0.201 177.796 177.584 0.019 0.000 1.280 65 A CA -0.281 51.757 52.037 0.002 0.000 0.973 65 A CB -0.170 18.842 19.000 0.020 0.000 1.110 65 A HN 0.828 nan 8.150 nan 0.000 0.590 66 V N 1.721 121.638 119.914 0.005 0.000 2.555 66 V HA 0.036 4.156 4.120 -0.000 0.000 0.299 66 V C 0.359 176.482 176.094 0.049 0.000 1.012 66 V CA 1.171 63.482 62.300 0.018 0.000 1.180 66 V CB -0.159 31.667 31.823 0.005 0.000 0.887 66 V HN 0.577 nan 8.190 nan 0.000 0.476 67 T N 4.935 119.537 114.554 0.081 0.000 2.930 67 T HA 0.341 4.691 4.350 -0.000 0.000 0.313 67 T C -0.297 174.522 174.700 0.199 0.000 1.019 67 T CA -0.431 61.762 62.100 0.155 0.000 1.004 67 T CB 1.369 70.386 68.868 0.248 0.000 0.987 67 T HN 0.266 nan 8.240 nan 0.000 0.456 68 V N 5.284 125.297 119.914 0.164 0.000 2.322 68 V HA 0.176 4.296 4.120 -0.000 0.000 0.258 68 V C 0.480 176.709 176.094 0.226 0.000 1.074 68 V CA -0.669 61.713 62.300 0.136 0.000 0.909 68 V CB -0.891 30.975 31.823 0.072 0.000 1.090 68 V HN 0.876 nan 8.190 nan 0.000 0.486 69 H N 2.968 122.048 119.070 0.016 0.000 2.722 69 H HA 0.578 5.134 4.556 -0.000 0.000 0.328 69 H C -0.412 174.921 175.328 0.008 0.000 1.067 69 H CA -0.647 55.408 56.048 0.012 0.000 1.447 69 H CB 1.413 31.184 29.762 0.015 0.000 1.469 69 H HN 0.422 nan 8.280 nan 0.000 0.544 70 V N 0.853 120.838 119.914 0.119 0.000 3.147 70 V HA 0.268 4.387 4.120 -0.000 0.000 0.306 70 V C 0.385 176.500 176.094 0.034 0.000 1.209 70 V CA -0.594 61.742 62.300 0.061 0.000 1.023 70 V CB 1.884 33.729 31.823 0.037 0.000 1.059 70 V HN 0.888 nan 8.190 nan 0.000 0.435 71 A N 1.423 124.254 122.820 0.018 0.000 2.147 71 A HA 0.277 4.597 4.320 -0.000 0.000 0.211 71 A C 0.843 178.424 177.584 -0.005 0.000 1.160 71 A CA 0.721 52.761 52.037 0.005 0.000 0.781 71 A CB 0.090 19.090 19.000 0.000 0.000 0.842 71 A HN 0.651 nan 8.150 nan 0.000 0.475 72 K N 0.667 121.063 120.400 -0.006 0.000 2.664 72 K HA 0.265 4.585 4.320 -0.000 0.000 0.234 72 K C -2.458 174.136 176.600 -0.011 0.000 0.980 72 K CA -1.636 54.643 56.287 -0.014 0.000 0.996 72 K CB 1.948 34.433 32.500 -0.024 0.000 1.190 72 K HN 0.020 nan 8.250 nan 0.000 0.479 73 P HA -0.098 nan 4.420 nan 0.000 0.206 73 P C 1.181 178.476 177.300 -0.008 0.000 1.209 73 P CA 1.646 64.744 63.100 -0.004 0.000 0.923 73 P CB 0.005 31.703 31.700 -0.003 0.000 0.761 74 G N 0.432 109.226 108.800 -0.010 0.000 2.690 74 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.362 74 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.362 74 G C 1.482 176.375 174.900 -0.010 0.000 1.132 74 G CA 2.107 47.200 45.100 -0.012 0.000 0.922 74 G HN 0.261 nan 8.290 nan 0.000 0.595 75 V N 2.273 122.178 119.914 -0.014 0.000 2.764 75 V HA -0.232 3.888 4.120 -0.000 0.000 0.261 75 V C 3.094 179.185 176.094 -0.005 0.000 1.108 75 V CA 2.666 64.959 62.300 -0.012 0.000 1.129 75 V CB -1.086 30.725 31.823 -0.020 0.000 0.701 75 V HN 1.131 nan 8.190 nan 0.000 0.495 76 V N -2.020 117.892 119.914 -0.003 0.000 2.427 76 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 76 V C 1.900 177.996 176.094 0.003 0.000 1.051 76 V CA 2.048 64.351 62.300 0.003 0.000 1.048 76 V CB -0.444 31.383 31.823 0.007 0.000 0.666 76 V HN 0.452 nan 8.190 nan 0.000 0.456 77 I N -0.284 120.285 120.570 -0.000 0.000 3.194 77 I HA 0.536 4.706 4.170 -0.000 0.000 0.271 77 I C 2.007 178.122 176.117 -0.002 0.000 1.150 77 I CA 1.080 62.380 61.300 -0.001 0.000 1.440 77 I CB 0.566 38.565 38.000 -0.002 0.000 1.276 77 I HN 0.521 nan 8.210 nan 0.000 0.457 78 G N 1.990 110.787 108.800 -0.004 0.000 3.178 78 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.200 78 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.200 78 G C 0.682 175.579 174.900 -0.005 0.000 1.831 78 G CA 0.099 45.196 45.100 -0.005 0.000 1.470 78 G HN 0.364 nan 8.290 nan 0.000 0.591 79 R N -0.675 119.822 120.500 -0.005 0.000 2.558 79 R HA 0.439 4.779 4.340 -0.000 0.000 0.069 79 R C 0.924 177.221 176.300 -0.005 0.000 0.505 79 R CA 0.644 56.741 56.100 -0.005 0.000 0.737 79 R CB -0.435 29.862 30.300 -0.005 0.000 0.912 79 R HN 1.952 nan 8.270 nan 0.000 0.583 80 G N -0.105 108.692 108.800 -0.004 0.000 4.204 80 G HA2 0.295 4.255 3.960 -0.000 0.000 0.198 80 G HA3 0.295 4.255 3.960 -0.000 0.000 0.198 80 G C 0.546 175.444 174.900 -0.003 0.000 0.964 80 G CA 0.201 45.298 45.100 -0.004 0.000 0.914 80 G HN 0.870 nan 8.290 nan 0.000 0.317 81 G N 0.407 109.206 108.800 -0.003 0.000 3.829 81 G HA2 0.313 4.273 3.960 -0.000 0.000 0.226 81 G HA3 0.313 4.273 3.960 -0.000 0.000 0.226 81 G C 0.322 175.221 174.900 -0.002 0.000 1.243 81 G CA 0.855 45.954 45.100 -0.002 0.000 1.211 81 G HN 0.459 nan 8.290 nan 0.000 0.641 82 E N 0.135 120.334 120.200 -0.002 0.000 2.127 82 E HA 0.204 4.554 4.350 -0.000 0.000 0.191 82 E C 2.142 178.742 176.600 -0.001 0.000 0.964 82 E CA 0.652 57.051 56.400 -0.001 0.000 0.832 82 E CB 0.026 29.725 29.700 -0.002 0.000 0.790 82 E HN 0.302 nan 8.360 nan 0.000 0.465 83 R N 1.501 122.001 120.500 -0.000 0.000 2.060 83 R HA 0.116 4.456 4.340 -0.000 0.000 0.225 83 R C 2.145 178.447 176.300 0.002 0.000 1.155 83 R CA 1.251 57.352 56.100 0.001 0.000 0.930 83 R CB -0.974 29.326 30.300 0.001 0.000 0.829 83 R HN 0.272 nan 8.270 nan 0.000 0.433 84 I N 0.515 121.086 120.570 0.002 0.000 2.761 84 I HA -0.264 3.906 4.170 -0.000 0.000 0.266 84 I C 1.689 177.807 176.117 0.002 0.000 1.239 84 I CA 1.235 62.537 61.300 0.004 0.000 1.451 84 I CB -0.027 37.975 38.000 0.003 0.000 1.096 84 I HN 0.198 nan 8.210 nan 0.000 0.465 85 R N 0.212 120.712 120.500 0.001 0.000 2.128 85 R HA -0.003 4.337 4.340 -0.000 0.000 0.211 85 R C 1.970 178.270 176.300 -0.000 0.000 1.067 85 R CA 1.522 57.622 56.100 -0.000 0.000 1.010 85 R CB -0.315 29.984 30.300 -0.001 0.000 0.922 85 R HN 0.395 nan 8.270 nan 0.000 0.457 86 V N -0.874 119.041 119.914 0.001 0.000 3.380 86 V HA 0.077 4.197 4.120 -0.000 0.000 0.268 86 V C 1.543 177.638 176.094 0.002 0.000 1.168 86 V CA 1.094 63.395 62.300 0.001 0.000 1.156 86 V CB -0.420 31.403 31.823 0.001 0.000 0.785 86 V HN 0.173 nan 8.190 nan 0.000 0.487 87 L N -0.525 120.699 121.223 0.003 0.000 2.253 87 L HA 0.199 4.539 4.340 -0.000 0.000 0.205 87 L C 2.908 179.779 176.870 0.002 0.000 1.078 87 L CA 0.679 55.522 54.840 0.004 0.000 0.805 87 L CB -0.270 41.794 42.059 0.007 0.000 0.963 87 L HN 0.182 nan 8.230 nan 0.000 0.459 88 R N 0.083 120.583 120.500 0.000 0.000 2.148 88 R HA -0.172 4.168 4.340 -0.000 0.000 0.227 88 R C 1.932 178.229 176.300 -0.004 0.000 1.103 88 R CA 1.034 57.132 56.100 -0.003 0.000 0.983 88 R CB -0.059 30.239 30.300 -0.003 0.000 0.874 88 R HN 0.337 nan 8.270 nan 0.000 0.451 89 E N 0.927 121.125 120.200 -0.003 0.000 2.006 89 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 89 E C 1.798 178.396 176.600 -0.004 0.000 0.993 89 E CA 1.017 57.415 56.400 -0.004 0.000 0.808 89 E CB 0.203 29.901 29.700 -0.002 0.000 0.764 89 E HN 0.113 nan 8.360 nan 0.000 0.449 90 E N 0.517 120.716 120.200 -0.002 0.000 2.160 90 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 90 E C 2.203 178.801 176.600 -0.003 0.000 0.991 90 E CA 0.649 57.048 56.400 -0.001 0.000 0.810 90 E CB -0.197 29.503 29.700 0.002 0.000 0.742 90 E HN 0.346 nan 8.360 nan 0.000 0.466 91 L N 0.392 121.612 121.223 -0.004 0.000 1.921 91 L HA -0.189 4.151 4.340 -0.000 0.000 0.219 91 L C 2.383 179.246 176.870 -0.012 0.000 1.081 91 L CA 1.423 56.258 54.840 -0.008 0.000 0.771 91 L CB -0.667 41.386 42.059 -0.009 0.000 0.888 91 L HN 0.062 nan 8.230 nan 0.000 0.433 92 A N -0.645 122.167 122.820 -0.015 0.000 2.272 92 A HA -0.207 4.113 4.320 -0.000 0.000 0.213 92 A C 1.872 179.448 177.584 -0.014 0.000 1.183 92 A CA 1.178 53.204 52.037 -0.018 0.000 0.719 92 A CB -0.497 18.492 19.000 -0.018 0.000 0.771 92 A HN 0.226 nan 8.150 nan 0.000 0.484 93 K N -0.322 120.072 120.400 -0.010 0.000 2.591 93 K HA 0.160 4.480 4.320 -0.000 0.000 0.197 93 K C 0.382 176.978 176.600 -0.007 0.000 1.026 93 K CA 0.621 56.903 56.287 -0.007 0.000 1.127 93 K CB -0.385 32.112 32.500 -0.005 0.000 0.871 93 K HN 0.570 nan 8.250 nan 0.000 0.507 94 L N -5.754 115.463 121.223 -0.009 0.000 4.729 94 L HA 0.321 4.661 4.340 -0.000 0.000 0.475 94 L C -0.775 176.087 176.870 -0.012 0.000 0.998 94 L CA -0.434 54.401 54.840 -0.008 0.000 1.787 94 L CB 0.165 42.221 42.059 -0.004 0.000 1.626 94 L HN -0.200 nan 8.230 nan 0.000 0.597 95 T N 0.669 115.212 114.554 -0.018 0.000 2.930 95 T HA 0.563 4.913 4.350 -0.000 0.000 0.313 95 T C 1.080 175.762 174.700 -0.030 0.000 1.019 95 T CA -0.071 62.012 62.100 -0.027 0.000 1.004 95 T CB 1.669 70.516 68.868 -0.035 0.000 0.987 95 T HN 0.269 nan 8.240 nan 0.000 0.456 96 G N 2.813 111.594 108.800 -0.031 0.000 2.615 96 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.213 96 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.213 96 G C 0.515 175.395 174.900 -0.034 0.000 1.135 96 G CA 0.640 45.721 45.100 -0.031 0.000 0.772 96 G HN 0.468 nan 8.290 nan 0.000 0.542 97 K N -0.303 120.072 120.400 -0.041 0.000 2.288 97 K HA 0.279 4.599 4.320 -0.000 0.000 0.234 97 K C -0.479 176.098 176.600 -0.038 0.000 1.037 97 K CA -0.974 55.286 56.287 -0.044 0.000 0.914 97 K CB 0.721 33.183 32.500 -0.063 0.000 1.197 97 K HN -0.141 nan 8.250 nan 0.000 0.471 98 N N 2.107 120.786 118.700 -0.036 0.000 2.482 98 N HA 0.043 4.783 4.740 -0.000 0.000 0.242 98 N C -0.330 175.161 175.510 -0.032 0.000 1.100 98 N CA -0.090 52.942 53.050 -0.029 0.000 0.946 98 N CB 0.710 39.183 38.487 -0.024 0.000 1.227 98 N HN 0.320 nan 8.380 nan 0.000 0.508 99 V N 0.197 120.093 119.914 -0.028 0.000 2.266 99 V HA 0.240 4.360 4.120 -0.000 0.000 0.240 99 V C 0.973 177.056 176.094 -0.018 0.000 1.225 99 V CA -1.189 61.094 62.300 -0.027 0.000 1.237 99 V CB -1.053 30.757 31.823 -0.023 0.000 1.343 99 V HN 0.485 nan 8.190 nan 0.000 0.496 100 A N 6.275 129.084 122.820 -0.019 0.000 2.545 100 A HA 0.486 4.806 4.320 -0.000 0.000 0.297 100 A C 0.051 177.633 177.584 -0.003 0.000 1.340 100 A CA -0.188 51.842 52.037 -0.010 0.000 1.016 100 A CB -0.263 18.731 19.000 -0.010 0.000 1.122 100 A HN 1.014 nan 8.150 nan 0.000 0.537 101 L N 2.862 124.085 121.223 -0.000 0.000 2.456 101 L HA 0.426 4.766 4.340 -0.000 0.000 0.257 101 L C 0.267 177.144 176.870 0.013 0.000 1.162 101 L CA -0.421 54.424 54.840 0.008 0.000 0.808 101 L CB 0.814 42.877 42.059 0.007 0.000 1.136 101 L HN 0.833 nan 8.230 nan 0.000 0.466 102 N N 1.222 119.936 118.700 0.024 0.000 3.020 102 N HA 0.474 5.214 4.740 -0.000 0.000 0.248 102 N C -2.102 173.430 175.510 0.036 0.000 1.480 102 N CA -0.370 52.695 53.050 0.024 0.000 0.874 102 N CB 2.341 40.845 38.487 0.027 0.000 1.433 102 N HN 0.354 nan 8.380 nan 0.000 0.530 103 V N 1.797 121.725 119.914 0.023 0.000 2.624 103 V HA 0.269 4.389 4.120 -0.000 0.000 0.294 103 V C -0.292 175.799 176.094 -0.005 0.000 1.077 103 V CA -0.689 61.628 62.300 0.028 0.000 0.905 103 V CB 1.560 33.394 31.823 0.019 0.000 1.025 103 V HN 0.606 nan 8.190 nan 0.000 0.440 104 Q N 2.321 122.108 119.800 -0.021 0.000 2.162 104 Q HA 0.608 4.948 4.340 -0.000 0.000 0.197 104 Q C -0.489 175.483 176.000 -0.046 0.000 1.013 104 Q CA -0.347 55.392 55.803 -0.106 0.000 1.040 104 Q CB 1.835 30.357 28.738 -0.360 0.000 1.114 104 Q HN 0.846 nan 8.270 nan 0.000 0.547 105 E N -0.506 119.658 120.200 -0.060 0.000 2.317 105 E HA 0.501 4.851 4.350 -0.000 0.000 0.270 105 E C -1.605 174.986 176.600 -0.015 0.000 0.885 105 E CA -0.637 55.749 56.400 -0.024 0.000 0.760 105 E CB 1.992 31.677 29.700 -0.025 0.000 1.227 105 E HN 0.253 nan 8.360 nan 0.000 0.434 106 V N 4.523 124.439 119.914 0.002 0.000 2.378 106 V HA 0.067 4.187 4.120 -0.000 0.000 0.288 106 V C 0.380 176.473 176.094 -0.001 0.000 1.016 106 V CA -0.508 61.797 62.300 0.008 0.000 0.840 106 V CB 1.210 33.047 31.823 0.023 0.000 0.994 106 V HN 0.747 nan 8.190 nan 0.000 0.431 107 Q N 2.727 122.524 119.800 -0.005 0.000 1.967 107 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 107 Q C 1.042 177.037 176.000 -0.007 0.000 0.985 107 Q CA 1.434 57.232 55.803 -0.008 0.000 0.839 107 Q CB -0.102 28.630 28.738 -0.010 0.000 0.906 107 Q HN 0.635 nan 8.270 nan 0.000 0.423 108 N N 1.124 119.821 118.700 -0.006 0.000 2.609 108 N HA 0.134 4.874 4.740 -0.000 0.000 0.234 108 N C -2.056 173.452 175.510 -0.003 0.000 1.001 108 N CA -1.465 51.582 53.050 -0.006 0.000 0.926 108 N CB 1.276 39.758 38.487 -0.007 0.000 1.130 108 N HN 0.075 nan 8.380 nan 0.000 0.510 109 P HA -0.036 nan 4.420 nan 0.000 0.226 109 P C 0.457 177.753 177.300 -0.007 0.000 1.153 109 P CA 0.766 63.863 63.100 -0.005 0.000 0.777 109 P CB 0.666 32.360 31.700 -0.010 0.000 0.794 110 N N 0.155 118.850 118.700 -0.008 0.000 2.409 110 N HA 0.018 4.758 4.740 -0.000 0.000 0.179 110 N C 1.428 176.937 175.510 -0.000 0.000 1.032 110 N CA 0.693 53.739 53.050 -0.007 0.000 0.898 110 N CB -0.156 38.325 38.487 -0.010 0.000 0.971 110 N HN 0.312 nan 8.380 nan 0.000 0.441 111 L N 0.214 121.437 121.223 0.001 0.000 2.728 111 L HA 0.200 4.540 4.340 -0.000 0.000 0.235 111 L C 0.479 177.355 176.870 0.010 0.000 1.197 111 L CA -0.134 54.709 54.840 0.006 0.000 0.992 111 L CB 0.105 42.164 42.059 -0.001 0.000 1.263 111 L HN -0.107 nan 8.230 nan 0.000 0.484 112 S N -0.412 115.292 115.700 0.007 0.000 2.596 112 S HA 0.604 5.074 4.470 -0.000 0.000 0.318 112 S C 0.864 175.461 174.600 -0.005 0.000 1.097 112 S CA -0.130 58.073 58.200 0.006 0.000 1.080 112 S CB 1.763 64.967 63.200 0.007 0.000 0.991 112 S HN 0.260 nan 8.310 nan 0.000 0.471 113 A N 7.291 130.103 122.820 -0.013 0.000 1.829 113 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 113 A C -0.707 176.835 177.584 -0.069 0.000 1.207 113 A CA 1.492 53.502 52.037 -0.045 0.000 0.622 113 A CB -2.032 16.921 19.000 -0.078 0.000 0.846 113 A HN 0.685 nan 8.150 nan 0.000 0.447 114 P HA -0.205 nan 4.420 nan 0.000 0.219 114 P C 1.326 178.600 177.300 -0.043 0.000 1.151 114 P CA 1.265 64.319 63.100 -0.076 0.000 0.850 114 P CB -0.158 31.512 31.700 -0.049 0.000 0.784 115 L N -1.593 119.614 121.223 -0.026 0.000 1.982 115 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 115 L C 2.348 179.207 176.870 -0.018 0.000 1.078 115 L CA 1.212 56.044 54.840 -0.014 0.000 0.749 115 L CB -1.460 40.593 42.059 -0.010 0.000 0.894 115 L HN -0.201 nan 8.230 nan 0.000 0.436 116 V N 0.674 120.577 119.914 -0.017 0.000 2.428 116 V HA -0.362 3.758 4.120 -0.000 0.000 0.255 116 V C 2.703 178.789 176.094 -0.013 0.000 1.080 116 V CA 1.837 64.129 62.300 -0.014 0.000 1.083 116 V CB -1.287 30.534 31.823 -0.004 0.000 0.665 116 V HN 0.523 nan 8.190 nan 0.000 0.461 117 A N -0.435 122.371 122.820 -0.024 0.000 1.835 117 A HA -0.287 4.033 4.320 -0.000 0.000 0.215 117 A C 2.188 179.757 177.584 -0.025 0.000 1.199 117 A CA 1.947 53.967 52.037 -0.028 0.000 0.615 117 A CB -0.615 18.342 19.000 -0.071 0.000 0.838 117 A HN 0.574 nan 8.150 nan 0.000 0.444 118 Q N -0.859 118.927 119.800 -0.024 0.000 2.197 118 Q HA -0.238 4.102 4.340 -0.000 0.000 0.207 118 Q C 2.280 178.291 176.000 0.018 0.000 0.984 118 Q CA 1.623 57.431 55.803 0.010 0.000 0.869 118 Q CB -0.273 28.504 28.738 0.066 0.000 0.906 118 Q HN 0.677 nan 8.270 nan 0.000 0.426 119 R N 0.476 120.975 120.500 -0.001 0.000 2.113 119 R HA -0.191 4.149 4.340 -0.000 0.000 0.231 119 R C 2.117 178.408 176.300 -0.015 0.000 1.129 119 R CA 2.042 58.133 56.100 -0.015 0.000 0.915 119 R CB -0.435 29.848 30.300 -0.028 0.000 0.837 119 R HN 0.125 nan 8.270 nan 0.000 0.430 120 V N 1.348 121.254 119.914 -0.013 0.000 2.343 120 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 120 V C 2.552 178.660 176.094 0.023 0.000 1.051 120 V CA 1.881 64.179 62.300 -0.004 0.000 1.036 120 V CB -0.961 30.866 31.823 0.008 0.000 0.654 120 V HN 0.635 nan 8.190 nan 0.000 0.451 121 A N -0.812 122.019 122.820 0.019 0.000 2.084 121 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 121 A C 2.221 179.830 177.584 0.041 0.000 1.161 121 A CA 2.045 54.094 52.037 0.020 0.000 0.653 121 A CB -0.360 18.627 19.000 -0.021 0.000 0.802 121 A HN 0.665 nan 8.150 nan 0.000 0.457 122 E N -1.041 119.189 120.200 0.049 0.000 2.127 122 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 122 E C 2.031 178.694 176.600 0.105 0.000 0.964 122 E CA 0.431 56.875 56.400 0.074 0.000 0.832 122 E CB -0.106 29.637 29.700 0.072 0.000 0.790 122 E HN 0.723 nan 8.360 nan 0.000 0.465 123 Q N 0.439 120.287 119.800 0.079 0.000 2.443 123 Q HA -0.122 4.218 4.340 -0.000 0.000 0.213 123 Q C 1.972 178.146 176.000 0.289 0.000 0.982 123 Q CA 0.734 56.627 55.803 0.150 0.000 0.894 123 Q CB 0.037 28.709 28.738 -0.109 0.000 0.947 123 Q HN 0.361 nan 8.270 nan 0.000 0.480 124 I N 0.361 121.033 120.570 0.170 0.000 2.235 124 I HA -0.201 3.969 4.170 -0.000 0.000 0.241 124 I C 1.787 177.984 176.117 0.133 0.000 1.085 124 I CA 0.994 62.390 61.300 0.159 0.000 1.378 124 I CB -0.106 37.966 38.000 0.119 0.000 1.076 124 I HN 0.164 nan 8.210 nan 0.000 0.415 125 E N 0.788 121.045 120.200 0.096 0.000 2.333 125 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 125 E C 1.132 177.763 176.600 0.050 0.000 1.007 125 E CA 0.608 57.038 56.400 0.049 0.000 0.845 125 E CB -0.008 29.712 29.700 0.035 0.000 0.766 125 E HN 0.403 nan 8.360 nan 0.000 0.507 126 R N 1.057 121.625 120.500 0.112 0.000 2.893 126 R HA 0.167 4.507 4.340 -0.000 0.000 0.317 126 R C -0.648 175.631 176.300 -0.033 0.000 1.239 126 R CA -0.385 55.765 56.100 0.084 0.000 1.128 126 R CB 0.183 30.609 30.300 0.211 0.000 1.377 126 R HN -0.079 nan 8.270 nan 0.000 0.583 127 R N 0.309 120.806 120.500 -0.006 0.000 2.711 127 R HA -0.219 4.121 4.340 -0.000 0.000 0.253 127 R C -1.088 175.104 176.300 -0.181 0.000 0.879 127 R CA 0.738 56.808 56.100 -0.049 0.000 0.686 127 R CB -1.639 28.608 30.300 -0.087 0.000 1.618 127 R HN 0.139 nan 8.270 nan 0.000 0.525 128 F N -0.159 119.817 119.950 0.043 0.000 2.561 128 F HA 0.615 5.142 4.527 -0.000 0.000 0.321 128 F C 0.625 176.447 175.800 0.037 0.000 1.065 128 F CA -1.190 56.831 58.000 0.034 0.000 0.934 128 F CB 1.548 40.565 39.000 0.027 0.000 1.215 128 F HN 0.335 nan 8.300 nan 0.000 0.471 129 A N 2.396 125.395 122.820 0.298 0.000 2.535 129 A HA 0.287 4.607 4.320 -0.000 0.000 0.290 129 A C 0.973 178.643 177.584 0.143 0.000 1.270 129 A CA -0.055 52.083 52.037 0.169 0.000 0.937 129 A CB -0.755 18.328 19.000 0.139 0.000 1.096 129 A HN 0.719 nan 8.150 nan 0.000 0.534 130 V N 3.364 123.351 119.914 0.122 0.000 2.380 130 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 130 V C 2.671 178.805 176.094 0.065 0.000 1.063 130 V CA 2.490 64.846 62.300 0.093 0.000 1.055 130 V CB -0.858 31.018 31.823 0.088 0.000 0.657 130 V HN 0.983 nan 8.190 nan 0.000 0.455 131 R N 0.316 120.854 120.500 0.062 0.000 2.159 131 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 131 R C 2.335 178.657 176.300 0.038 0.000 1.131 131 R CA 1.850 57.980 56.100 0.050 0.000 0.982 131 R CB -0.362 29.968 30.300 0.049 0.000 0.868 131 R HN 0.580 nan 8.270 nan 0.000 0.453 132 R N -0.744 119.782 120.500 0.043 0.000 2.048 132 R HA 0.086 4.426 4.340 -0.000 0.000 0.221 132 R C 2.070 178.370 176.300 -0.001 0.000 1.174 132 R CA 1.094 57.209 56.100 0.026 0.000 0.971 132 R CB -0.572 29.755 30.300 0.045 0.000 0.863 132 R HN 0.196 nan 8.270 nan 0.000 0.439 133 A N 1.413 124.232 122.820 -0.002 0.000 2.023 133 A HA -0.219 4.101 4.320 -0.000 0.000 0.223 133 A C 2.095 179.660 177.584 -0.032 0.000 1.180 133 A CA 1.964 53.975 52.037 -0.043 0.000 0.659 133 A CB -0.703 18.282 19.000 -0.024 0.000 0.817 133 A HN 0.473 nan 8.150 nan 0.000 0.466 134 I N -1.591 118.972 120.570 -0.012 0.000 2.296 134 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 134 I C 2.346 178.438 176.117 -0.043 0.000 1.087 134 I CA 1.552 62.838 61.300 -0.023 0.000 1.393 134 I CB -0.258 37.733 38.000 -0.015 0.000 1.093 134 I HN 0.201 nan 8.210 nan 0.000 0.421 135 K N 1.183 121.562 120.400 -0.035 0.000 2.360 135 K HA -0.193 4.127 4.320 -0.000 0.000 0.201 135 K C 2.012 178.590 176.600 -0.036 0.000 1.046 135 K CA 1.382 57.645 56.287 -0.040 0.000 0.945 135 K CB -0.114 32.375 32.500 -0.019 0.000 0.750 135 K HN 0.333 nan 8.250 nan 0.000 0.464 136 Q N -1.232 118.546 119.800 -0.036 0.000 2.226 136 Q HA 0.122 4.462 4.340 -0.000 0.000 0.199 136 Q C 1.831 177.805 176.000 -0.044 0.000 0.945 136 Q CA 0.808 56.586 55.803 -0.040 0.000 0.861 136 Q CB -0.086 28.620 28.738 -0.052 0.000 0.953 136 Q HN 0.343 nan 8.270 nan 0.000 0.490 137 A N -0.001 122.790 122.820 -0.047 0.000 1.972 137 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 137 A C 2.079 179.645 177.584 -0.030 0.000 1.169 137 A CA 1.335 53.347 52.037 -0.040 0.000 0.635 137 A CB -0.507 18.471 19.000 -0.036 0.000 0.810 137 A HN 0.297 nan 8.150 nan 0.000 0.446 138 V N -0.330 119.562 119.914 -0.037 0.000 2.591 138 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 138 V C 2.383 178.460 176.094 -0.028 0.000 1.053 138 V CA 1.904 64.183 62.300 -0.036 0.000 1.068 138 V CB -0.399 31.382 31.823 -0.069 0.000 0.689 138 V HN 0.641 nan 8.190 nan 0.000 0.462 139 Q N 0.101 119.883 119.800 -0.030 0.000 2.466 139 Q HA -0.049 4.291 4.340 -0.000 0.000 0.210 139 Q C 1.865 177.853 176.000 -0.019 0.000 0.961 139 Q CA 1.042 56.832 55.803 -0.022 0.000 0.953 139 Q CB -0.315 28.409 28.738 -0.022 0.000 1.011 139 Q HN 0.610 nan 8.270 nan 0.000 0.516 140 R N -2.082 118.406 120.500 -0.020 0.000 2.164 140 R HA 0.140 4.480 4.340 -0.000 0.000 0.198 140 R C 1.449 177.743 176.300 -0.010 0.000 1.028 140 R CA 0.687 56.776 56.100 -0.018 0.000 1.083 140 R CB 0.221 30.506 30.300 -0.025 0.000 1.026 140 R HN 0.160 nan 8.270 nan 0.000 0.514 141 V N 1.458 121.368 119.914 -0.005 0.000 2.227 141 V HA -0.251 3.869 4.120 -0.000 0.000 0.238 141 V C 2.343 178.442 176.094 0.007 0.000 1.039 141 V CA 1.569 63.872 62.300 0.005 0.000 0.990 141 V CB -0.413 31.420 31.823 0.017 0.000 0.635 141 V HN 0.298 nan 8.190 nan 0.000 0.453 142 M N -0.155 119.453 119.600 0.013 0.000 2.153 142 M HA -0.283 4.197 4.480 -0.000 0.000 0.253 142 M C 2.091 178.396 176.300 0.008 0.000 1.081 142 M CA 1.972 57.282 55.300 0.017 0.000 1.076 142 M CB -1.399 31.211 32.600 0.017 0.000 1.350 142 M HN 0.604 nan 8.290 nan 0.000 0.401 143 E N 0.128 120.329 120.200 0.002 0.000 2.028 143 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 143 E C 1.262 177.861 176.600 -0.002 0.000 0.984 143 E CA 1.288 57.687 56.400 -0.001 0.000 0.800 143 E CB 0.073 29.771 29.700 -0.004 0.000 0.758 143 E HN 0.530 nan 8.360 nan 0.000 0.448 144 S N 0.121 115.818 115.700 -0.004 0.000 3.009 144 S HA 0.238 4.707 4.470 -0.000 0.000 0.243 144 S C 0.482 175.078 174.600 -0.006 0.000 1.012 144 S CA 0.190 58.386 58.200 -0.006 0.000 1.113 144 S CB -0.376 62.820 63.200 -0.008 0.000 0.827 144 S HN 0.482 nan 8.310 nan 0.000 0.495 145 G N -0.273 108.523 108.800 -0.005 0.000 3.316 145 G HA2 0.396 4.356 3.960 -0.000 0.000 0.445 145 G HA3 0.396 4.356 3.960 -0.000 0.000 0.445 145 G C -0.186 174.707 174.900 -0.013 0.000 1.002 145 G CA -0.387 44.708 45.100 -0.009 0.000 0.818 145 G HN 1.670 nan 8.290 nan 0.000 0.404 146 A N 2.092 124.906 122.820 -0.010 0.000 2.438 146 A HA 0.891 5.211 4.320 -0.000 0.000 0.301 146 A C 0.467 178.051 177.584 0.000 0.000 1.101 146 A CA 0.240 52.268 52.037 -0.015 0.000 0.621 146 A CB 0.462 19.470 19.000 0.013 0.000 1.350 146 A HN 0.825 nan 8.150 nan 0.000 0.496 147 K N -0.751 119.659 120.400 0.016 0.000 2.464 147 K HA 0.388 4.708 4.320 -0.000 0.000 0.206 147 K C 0.517 177.287 176.600 0.283 0.000 1.186 147 K CA 0.750 57.105 56.287 0.114 0.000 0.990 147 K CB 1.611 34.118 32.500 0.013 0.000 1.003 147 K HN 1.007 nan 8.250 nan 0.000 0.562 148 G N 0.493 109.468 108.800 0.291 0.000 2.718 148 G HA2 0.695 4.655 3.960 -0.000 0.000 0.295 148 G HA3 0.695 4.655 3.960 -0.000 0.000 0.295 148 G C -1.885 173.123 174.900 0.180 0.000 1.421 148 G CA -0.510 44.752 45.100 0.269 0.000 0.902 148 G HN 0.079 nan 8.290 nan 0.000 0.501 149 A N 0.841 123.724 122.820 0.105 0.000 2.549 149 A HA 0.930 5.249 4.320 -0.000 0.000 0.297 149 A C -0.894 176.694 177.584 0.006 0.000 1.061 149 A CA -0.755 51.324 52.037 0.069 0.000 0.690 149 A CB 2.270 21.286 19.000 0.026 0.000 1.287 149 A HN 0.976 nan 8.150 nan 0.000 0.402 150 K N 1.518 121.938 120.400 0.034 0.000 2.575 150 K HA 0.566 4.886 4.320 -0.000 0.000 0.255 150 K C -2.081 174.531 176.600 0.019 0.000 0.953 150 K CA -0.378 55.863 56.287 -0.077 0.000 0.840 150 K CB 1.936 34.359 32.500 -0.128 0.000 1.303 150 K HN 0.611 nan 8.250 nan 0.000 0.438 151 V N 4.914 124.768 119.914 -0.100 0.000 2.914 151 V HA 0.659 4.779 4.120 -0.000 0.000 0.314 151 V C -0.499 175.579 176.094 -0.027 0.000 1.084 151 V CA -0.823 61.478 62.300 0.002 0.000 0.963 151 V CB 1.994 33.808 31.823 -0.015 0.000 1.025 151 V HN 0.688 nan 8.190 nan 0.000 0.432 152 I N 2.480 123.101 120.570 0.086 0.000 2.644 152 I HA 0.537 4.707 4.170 -0.000 0.000 0.291 152 I C -1.303 174.895 176.117 0.135 0.000 1.180 152 I CA -0.729 60.637 61.300 0.110 0.000 1.040 152 I CB 2.432 40.517 38.000 0.142 0.000 1.255 152 I HN 0.267 nan 8.210 nan 0.000 0.422 153 V N 4.215 124.201 119.914 0.120 0.000 2.540 153 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 153 V C 0.329 176.489 176.094 0.111 0.000 1.035 153 V CA -0.582 61.789 62.300 0.118 0.000 0.873 153 V CB 1.895 33.776 31.823 0.097 0.000 0.992 153 V HN 0.919 nan 8.190 nan 0.000 0.428 154 S N 3.704 119.474 115.700 0.117 0.000 2.640 154 S HA 0.547 5.017 4.470 -0.000 0.000 0.262 154 S C 0.744 175.387 174.600 0.072 0.000 1.232 154 S CA 0.031 58.287 58.200 0.094 0.000 0.988 154 S CB 0.645 63.909 63.200 0.107 0.000 1.034 154 S HN 1.256 nan 8.310 nan 0.000 0.569 155 G N -1.053 107.779 108.800 0.054 0.000 2.630 155 G HA2 0.369 4.329 3.960 -0.000 0.000 0.236 155 G HA3 0.369 4.329 3.960 -0.000 0.000 0.236 155 G C 0.350 175.265 174.900 0.025 0.000 1.248 155 G CA -0.518 44.601 45.100 0.031 0.000 0.844 155 G HN 0.758 nan 8.290 nan 0.000 0.588 156 R N -1.084 119.401 120.500 -0.024 0.000 3.492 156 R HA -0.152 4.188 4.340 -0.000 0.000 0.481 156 R C 0.466 176.674 176.300 -0.153 0.000 0.932 156 R CA 0.273 56.312 56.100 -0.102 0.000 1.170 156 R CB -2.151 28.136 30.300 -0.023 0.000 1.892 156 R HN 0.629 nan 8.270 nan 0.000 0.493 157 I N 1.366 121.900 120.570 -0.059 0.000 2.741 157 I HA -0.069 4.101 4.170 -0.000 0.000 0.288 157 I C 1.760 177.831 176.117 -0.077 0.000 1.192 157 I CA 1.937 63.222 61.300 -0.026 0.000 1.426 157 I CB 0.237 38.245 38.000 0.014 0.000 1.367 157 I HN 0.528 nan 8.210 nan 0.000 0.563 158 G N 4.463 113.242 108.800 -0.034 0.000 2.257 158 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 158 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 158 G C 1.052 175.854 174.900 -0.163 0.000 0.984 158 G CA 0.367 45.447 45.100 -0.034 0.000 0.626 158 G HN 1.675 nan 8.290 nan 0.000 0.540 159 G N -1.114 107.393 108.800 -0.488 0.000 2.195 159 G HA2 0.262 4.222 3.960 -0.000 0.000 0.224 159 G HA3 0.262 4.222 3.960 -0.000 0.000 0.224 159 G C 0.850 175.478 174.900 -0.452 0.000 0.990 159 G CA 1.061 45.615 45.100 -0.909 0.000 0.639 159 G HN 2.296 nan 8.290 nan 0.000 0.514 160 A N 0.618 123.286 122.820 -0.254 0.000 2.546 160 A HA 0.500 4.820 4.320 -0.000 0.000 0.243 160 A C 1.219 178.721 177.584 -0.136 0.000 1.063 160 A CA 1.297 53.248 52.037 -0.143 0.000 0.757 160 A CB 0.078 19.025 19.000 -0.089 0.000 0.991 160 A HN 0.555 nan 8.150 nan 0.000 0.503 161 E N 1.184 121.330 120.200 -0.090 0.000 2.209 161 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 161 E C 0.957 177.529 176.600 -0.047 0.000 0.993 161 E CA 0.989 57.352 56.400 -0.062 0.000 0.819 161 E CB 0.045 29.724 29.700 -0.034 0.000 0.745 161 E HN 0.825 nan 8.360 nan 0.000 0.477 162 Q N 1.227 121.000 119.800 -0.045 0.000 2.664 162 Q HA 0.234 4.574 4.340 -0.000 0.000 0.223 162 Q C -0.967 175.014 176.000 -0.033 0.000 1.298 162 Q CA -0.614 55.170 55.803 -0.031 0.000 0.965 162 Q CB 0.318 29.041 28.738 -0.025 0.000 1.510 162 Q HN 0.081 nan 8.270 nan 0.000 0.567 163 A N 4.751 127.554 122.820 -0.028 0.000 2.524 163 A HA -0.012 4.308 4.320 -0.000 0.000 0.271 163 A C 0.133 177.712 177.584 -0.008 0.000 1.097 163 A CA 0.305 52.330 52.037 -0.020 0.000 0.791 163 A CB 0.077 19.073 19.000 -0.006 0.000 1.028 163 A HN 0.848 nan 8.150 nan 0.000 0.518 164 R N 0.901 121.398 120.500 -0.004 0.000 2.271 164 R HA 0.701 5.041 4.340 -0.000 0.000 0.175 164 R C -0.132 176.183 176.300 0.026 0.000 1.055 164 R CA 0.306 56.411 56.100 0.009 0.000 1.336 164 R CB 0.231 30.538 30.300 0.011 0.000 1.733 164 R HN 0.693 nan 8.270 nan 0.000 0.565 165 T N 0.646 115.225 114.554 0.042 0.000 3.952 165 T HA 0.023 4.373 4.350 -0.000 0.000 0.221 165 T C -1.913 172.843 174.700 0.093 0.000 0.568 165 T CA -0.428 61.711 62.100 0.065 0.000 0.883 165 T CB 0.233 69.134 68.868 0.054 0.000 1.313 165 T HN 0.363 nan 8.240 nan 0.000 0.492 166 E N 3.050 123.311 120.200 0.102 0.000 2.180 166 E HA 0.433 4.783 4.350 -0.000 0.000 0.283 166 E C 0.332 177.043 176.600 0.185 0.000 1.061 166 E CA -0.396 56.083 56.400 0.131 0.000 0.861 166 E CB 0.407 30.165 29.700 0.095 0.000 1.056 166 E HN 0.639 nan 8.360 nan 0.000 0.407 167 W N 4.746 126.049 121.300 0.004 0.000 1.279 167 W HA 0.325 4.985 4.660 -0.000 0.000 0.472 167 W C -0.155 176.365 176.519 0.002 0.000 0.909 167 W CA 1.316 58.657 57.345 -0.007 0.000 0.992 167 W CB -0.365 29.083 29.460 -0.019 0.000 2.079 167 W HN 0.650 nan 8.180 nan 0.000 0.660 168 A N 0.112 122.606 122.820 -0.544 0.000 2.341 168 A HA 0.389 4.709 4.320 -0.000 0.000 0.636 168 A C -0.529 176.508 177.584 -0.912 0.000 0.342 168 A CA 0.011 51.639 52.037 -0.683 0.000 0.246 168 A CB -1.936 16.927 19.000 -0.229 0.000 3.675 168 A HN 1.761 nan 8.150 nan 0.000 0.511 169 A N 2.209 124.377 122.820 -1.087 0.000 2.594 169 A HA 0.981 5.301 4.320 -0.000 0.000 0.291 169 A C -0.459 176.913 177.584 -0.354 0.000 1.105 169 A CA 0.242 51.889 52.037 -0.649 0.000 0.694 169 A CB 1.526 20.114 19.000 -0.687 0.000 1.291 169 A HN 1.839 nan 8.150 nan 0.000 0.410 170 Q N -0.638 119.060 119.800 -0.170 0.000 2.377 170 Q HA 0.519 4.859 4.340 -0.000 0.000 0.279 170 Q C 0.319 176.317 176.000 -0.003 0.000 1.049 170 Q CA 0.354 56.117 55.803 -0.067 0.000 0.825 170 Q CB 2.044 30.751 28.738 -0.051 0.000 1.401 170 Q HN 2.517 nan 8.270 nan 0.000 0.404 171 G N 2.506 111.323 108.800 0.028 0.000 2.728 171 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.269 171 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.269 171 G C -0.740 174.203 174.900 0.072 0.000 1.334 171 G CA -0.061 45.079 45.100 0.067 0.000 0.974 171 G HN 0.561 nan 8.290 nan 0.000 0.550 172 R N -0.961 119.592 120.500 0.089 0.000 2.604 172 R HA 0.565 4.904 4.340 -0.000 0.000 0.270 172 R C -1.460 174.765 176.300 -0.125 0.000 1.052 172 R CA -0.231 55.864 56.100 -0.009 0.000 0.902 172 R CB 2.387 32.680 30.300 -0.012 0.000 1.233 172 R HN 0.892 nan 8.270 nan 0.000 0.455 173 V N 2.240 122.037 119.914 -0.194 0.000 3.317 173 V HA 0.172 4.292 4.120 -0.000 0.000 0.363 173 V C -2.494 173.502 176.094 -0.163 0.000 1.205 173 V CA -1.034 61.156 62.300 -0.183 0.000 1.598 173 V CB 1.282 33.109 31.823 0.007 0.000 0.958 173 V HN 0.597 nan 8.190 nan 0.000 0.534 174 P HA 0.265 nan 4.420 nan 0.000 0.268 174 P C 0.729 178.006 177.300 -0.037 0.000 1.485 174 P CA -0.075 62.961 63.100 -0.107 0.000 1.102 174 P CB 0.681 32.312 31.700 -0.116 0.000 1.501 175 L N 1.468 122.668 121.223 -0.038 0.000 2.622 175 L HA -0.088 4.252 4.340 -0.000 0.000 0.233 175 L C 1.928 178.777 176.870 -0.035 0.000 1.156 175 L CA 1.368 56.193 54.840 -0.024 0.000 0.866 175 L CB -1.058 40.950 42.059 -0.085 0.000 0.980 175 L HN 0.494 nan 8.230 nan 0.000 0.448 176 H N -1.578 117.553 119.070 0.102 0.000 2.520 176 H HA 0.214 4.770 4.556 -0.000 0.000 0.279 176 H C 0.396 175.839 175.328 0.190 0.000 0.990 176 H CA 0.381 56.510 56.048 0.136 0.000 1.288 176 H CB 0.211 30.001 29.762 0.047 0.000 1.446 176 H HN 0.182 nan 8.280 nan 0.000 0.538 177 T N 3.874 118.556 114.554 0.215 0.000 2.761 177 T HA 0.059 4.409 4.350 -0.000 0.000 0.296 177 T C 1.631 176.395 174.700 0.107 0.000 0.934 177 T CA -0.326 61.855 62.100 0.135 0.000 1.091 177 T CB 1.177 70.088 68.868 0.072 0.000 0.896 177 T HN -0.001 nan 8.240 nan 0.000 0.515 178 L N 3.055 124.308 121.223 0.050 0.000 1.993 178 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 178 L C 1.905 178.772 176.870 -0.005 0.000 1.074 178 L CA 1.556 56.356 54.840 -0.066 0.000 0.746 178 L CB -0.856 41.109 42.059 -0.157 0.000 0.896 178 L HN 0.721 nan 8.230 nan 0.000 0.435 179 R N 0.538 121.052 120.500 0.022 0.000 2.630 179 R HA 0.262 4.602 4.340 -0.000 0.000 0.286 179 R C 0.305 176.677 176.300 0.120 0.000 1.391 179 R CA 0.726 56.857 56.100 0.051 0.000 1.027 179 R CB -0.197 30.130 30.300 0.045 0.000 1.099 179 R HN 0.265 nan 8.270 nan 0.000 0.525 180 A N 3.036 125.951 122.820 0.158 0.000 1.586 180 A HA 0.016 4.336 4.320 -0.000 0.000 0.194 180 A C 0.058 177.823 177.584 0.302 0.000 1.991 180 A CA 0.094 52.342 52.037 0.351 0.000 1.590 180 A CB -0.111 19.150 19.000 0.435 0.000 1.564 180 A HN 0.723 nan 8.150 nan 0.000 0.295 181 N N -0.417 118.398 118.700 0.191 0.000 2.394 181 N HA -0.130 4.609 4.740 -0.000 0.000 0.288 181 N C -0.900 174.736 175.510 0.210 0.000 1.501 181 N CA 1.051 54.179 53.050 0.130 0.000 0.707 181 N CB -1.050 37.471 38.487 0.056 0.000 0.936 181 N HN 0.594 nan 8.380 nan 0.000 0.475 182 I N 1.371 122.062 120.570 0.201 0.000 2.447 182 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 182 I C -0.121 176.080 176.117 0.140 0.000 1.023 182 I CA -0.989 60.456 61.300 0.241 0.000 1.083 182 I CB 1.608 39.773 38.000 0.276 0.000 1.245 182 I HN 0.440 nan 8.210 nan 0.000 0.434 183 D N 5.301 125.772 120.400 0.117 0.000 2.383 183 D HA 0.082 4.722 4.640 -0.000 0.000 0.252 183 D C -1.259 175.079 176.300 0.063 0.000 1.166 183 D CA 0.479 54.524 54.000 0.074 0.000 0.879 183 D CB 0.617 41.447 40.800 0.050 0.000 1.164 183 D HN 0.322 nan 8.370 nan 0.000 0.462 184 Y N 2.587 122.830 120.300 -0.094 0.000 2.393 184 Y HA 0.627 5.177 4.550 -0.000 0.000 0.341 184 Y C -0.158 175.711 175.900 -0.051 0.000 0.988 184 Y CA -0.665 57.325 58.100 -0.184 0.000 1.078 184 Y CB 1.713 40.046 38.460 -0.211 0.000 1.203 184 Y HN 0.362 nan 8.280 nan 0.000 0.453 185 G N 3.698 111.934 108.800 -0.942 0.000 2.642 185 G HA2 0.582 4.542 3.960 -0.000 0.000 0.293 185 G HA3 0.582 4.542 3.960 -0.000 0.000 0.293 185 G C -2.475 172.009 174.900 -0.693 0.000 1.341 185 G CA -0.791 43.911 45.100 -0.663 0.000 0.916 185 G HN 0.625 nan 8.290 nan 0.000 0.474 186 F N 0.801 120.477 119.950 -0.458 0.000 3.240 186 F HA 0.673 5.200 4.527 -0.000 0.000 0.370 186 F C -0.470 175.272 175.800 -0.097 0.000 1.271 186 F CA -1.012 56.846 58.000 -0.238 0.000 1.224 186 F CB 0.677 39.577 39.000 -0.167 0.000 1.624 186 F HN 0.830 nan 8.300 nan 0.000 0.658 187 A N 5.125 127.643 122.820 -0.503 0.000 2.299 187 A HA 0.898 5.218 4.320 -0.000 0.000 0.332 187 A C -1.784 175.457 177.584 -0.573 0.000 1.131 187 A CA -0.700 51.019 52.037 -0.531 0.000 0.844 187 A CB 1.328 20.197 19.000 -0.219 0.000 1.251 187 A HN 0.580 nan 8.150 nan 0.000 0.486 188 L N 1.729 122.702 121.223 -0.417 0.000 2.353 188 L HA 0.478 4.818 4.340 -0.000 0.000 0.270 188 L C 0.718 177.520 176.870 -0.113 0.000 1.003 188 L CA -0.189 54.505 54.840 -0.244 0.000 0.862 188 L CB -0.028 41.893 42.059 -0.230 0.000 1.221 188 L HN 0.891 nan 8.230 nan 0.000 0.430 189 A N 4.872 127.666 122.820 -0.043 0.000 2.483 189 A HA 0.481 4.801 4.320 -0.000 0.000 0.238 189 A C 0.349 177.930 177.584 -0.005 0.000 1.070 189 A CA -0.018 52.016 52.037 -0.006 0.000 0.770 189 A CB 0.256 19.280 19.000 0.041 0.000 1.008 189 A HN 0.714 nan 8.150 nan 0.000 0.497 190 R N 1.394 121.883 120.500 -0.018 0.000 2.472 190 R HA 0.369 4.709 4.340 -0.000 0.000 0.294 190 R C -0.272 175.991 176.300 -0.062 0.000 1.243 190 R CA -0.135 55.947 56.100 -0.031 0.000 1.023 190 R CB 1.511 31.785 30.300 -0.043 0.000 1.157 190 R HN 0.913 nan 8.270 nan 0.000 0.530 191 T N -2.334 112.161 114.554 -0.100 0.000 2.892 191 T HA 0.222 4.572 4.350 -0.000 0.000 0.280 191 T C 1.357 175.863 174.700 -0.323 0.000 1.004 191 T CA -0.551 61.389 62.100 -0.267 0.000 0.950 191 T CB 1.252 69.824 68.868 -0.493 0.000 1.309 191 T HN 0.215 nan 8.240 nan 0.000 0.592 192 T N 0.348 114.604 114.554 -0.496 0.000 2.821 192 T HA 0.027 4.377 4.350 -0.000 0.000 0.267 192 T C 1.233 175.799 174.700 -0.223 0.000 1.046 192 T CA 1.809 63.717 62.100 -0.320 0.000 1.139 192 T CB -0.601 68.101 68.868 -0.277 0.000 0.871 192 T HN 0.735 nan 8.240 nan 0.000 0.454 193 Y N 1.511 121.816 120.300 0.009 0.000 3.352 193 Y HA 0.668 5.218 4.550 -0.000 0.000 0.249 193 Y C 1.789 177.697 175.900 0.013 0.000 0.874 193 Y CA -1.260 56.846 58.100 0.010 0.000 1.090 193 Y CB -1.177 37.290 38.460 0.012 0.000 1.167 193 Y HN 0.063 nan 8.280 nan 0.000 0.495 194 G N -0.035 109.062 108.800 0.494 0.000 2.466 194 G HA2 0.366 4.326 3.960 -0.000 0.000 0.279 194 G HA3 0.366 4.326 3.960 -0.000 0.000 0.279 194 G C -1.152 173.866 174.900 0.196 0.000 1.410 194 G CA -0.001 45.251 45.100 0.255 0.000 1.065 194 G HN 0.415 nan 8.290 nan 0.000 0.547 195 V N 1.469 121.465 119.914 0.136 0.000 2.383 195 V HA 0.205 4.325 4.120 -0.000 0.000 0.264 195 V C 0.214 176.372 176.094 0.108 0.000 1.001 195 V CA -0.742 61.617 62.300 0.098 0.000 0.828 195 V CB 0.540 32.403 31.823 0.066 0.000 1.069 195 V HN 0.408 nan 8.190 nan 0.000 0.451 196 L N 2.229 123.529 121.223 0.127 0.000 2.473 196 L HA 0.355 4.695 4.340 -0.000 0.000 0.280 196 L C 0.958 177.902 176.870 0.123 0.000 1.266 196 L CA 1.219 56.134 54.840 0.124 0.000 0.824 196 L CB 0.073 42.210 42.059 0.130 0.000 1.091 196 L HN 0.661 nan 8.230 nan 0.000 0.534 197 G N -0.183 108.712 108.800 0.158 0.000 2.719 197 G HA2 0.602 4.562 3.960 -0.000 0.000 0.298 197 G HA3 0.602 4.562 3.960 -0.000 0.000 0.298 197 G C -1.267 173.785 174.900 0.254 0.000 1.411 197 G CA -0.333 44.919 45.100 0.252 0.000 0.991 197 G HN 0.523 nan 8.290 nan 0.000 0.509 198 V N -1.252 118.834 119.914 0.287 0.000 2.789 198 V HA 0.813 4.933 4.120 -0.000 0.000 0.311 198 V C -0.654 175.666 176.094 0.377 0.000 1.073 198 V CA -1.385 61.063 62.300 0.246 0.000 0.921 198 V CB 1.889 33.784 31.823 0.119 0.000 1.009 198 V HN 0.724 nan 8.190 nan 0.000 0.426 199 K N 2.072 122.663 120.400 0.318 0.000 2.378 199 K HA 0.878 5.198 4.320 -0.000 0.000 0.252 199 K C -0.775 176.028 176.600 0.339 0.000 0.931 199 K CA -0.548 55.974 56.287 0.392 0.000 0.794 199 K CB 2.592 35.425 32.500 0.555 0.000 1.181 199 K HN 1.096 nan 8.250 nan 0.000 0.425 200 A N 2.589 125.535 122.820 0.210 0.000 2.331 200 A HA 0.640 4.960 4.320 -0.000 0.000 0.320 200 A C -1.658 176.041 177.584 0.192 0.000 1.138 200 A CA -0.557 51.589 52.037 0.181 0.000 0.790 200 A CB 0.444 19.451 19.000 0.012 0.000 1.206 200 A HN 0.646 nan 8.150 nan 0.000 0.470 201 Y N 2.184 122.560 120.300 0.126 0.000 2.349 201 Y HA 0.476 5.026 4.550 -0.000 0.000 0.324 201 Y C -0.301 175.669 175.900 0.117 0.000 1.005 201 Y CA -0.666 57.526 58.100 0.153 0.000 1.240 201 Y CB 1.482 40.019 38.460 0.127 0.000 1.117 201 Y HN 0.524 nan 8.280 nan 0.000 0.463 202 I N 4.611 125.308 120.570 0.212 0.000 2.354 202 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 202 I C -0.742 175.522 176.117 0.245 0.000 1.007 202 I CA -0.800 60.608 61.300 0.181 0.000 1.167 202 I CB 1.015 39.075 38.000 0.099 0.000 1.320 202 I HN 0.345 nan 8.210 nan 0.000 0.458 203 F N 7.243 127.242 119.950 0.082 0.000 2.384 203 F HA 0.592 5.119 4.527 -0.000 0.000 0.338 203 F C -0.355 175.474 175.800 0.048 0.000 1.103 203 F CA -0.172 57.870 58.000 0.071 0.000 1.157 203 F CB 0.847 39.892 39.000 0.073 0.000 1.167 203 F HN 0.316 nan 8.300 nan 0.000 0.529 204 L N 2.860 123.744 121.223 -0.565 0.000 2.960 204 L HA 0.554 4.894 4.340 -0.000 0.000 0.214 204 L C 1.335 177.791 176.870 -0.690 0.000 1.481 204 L CA -0.157 54.386 54.840 -0.496 0.000 2.561 204 L CB -0.758 41.185 42.059 -0.194 0.000 2.413 204 L HN 0.672 nan 8.230 nan 0.000 0.875 205 G N -1.120 107.453 108.800 -0.379 0.000 2.735 205 G HA2 0.407 4.366 3.960 -0.000 0.000 0.192 205 G HA3 0.407 4.366 3.960 -0.000 0.000 0.192 205 G C -0.438 174.337 174.900 -0.208 0.000 1.547 205 G CA 0.389 45.332 45.100 -0.261 0.000 1.080 205 G HN 0.518 nan 8.290 nan 0.000 0.569 206 E N -3.877 116.290 120.200 -0.054 0.000 1.266 206 E HA 0.151 4.501 4.350 -0.000 0.000 0.163 206 E C -0.419 176.202 176.600 0.034 0.000 2.131 206 E CA -0.392 56.033 56.400 0.042 0.000 1.259 206 E CB 0.006 29.759 29.700 0.089 0.000 1.317 206 E HN 0.453 nan 8.360 nan 0.000 0.757 207 V N 0.008 119.950 119.914 0.046 0.000 5.561 207 V HA -0.096 4.024 4.120 -0.000 0.000 0.129 207 V C 0.512 176.617 176.094 0.020 0.000 0.738 207 V CA 2.117 64.436 62.300 0.031 0.000 0.530 207 V CB -2.998 28.840 31.823 0.026 0.000 0.142 207 V HN 0.582 nan 8.190 nan 0.000 0.323 208 I N 0.000 120.582 120.570 0.019 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