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 2hgr_1_F 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 0.000 174.877 174.900 -0.038 0.000 0.946 2 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 3 N N -0.029 118.646 118.700 -0.041 0.000 2.951 3 N HA 0.052 4.792 4.740 0.000 0.000 0.319 3 N C 0.504 175.990 175.510 -0.041 0.000 0.803 3 N CA -0.072 52.954 53.050 -0.039 0.000 1.448 3 N CB -0.171 38.293 38.487 -0.038 0.000 1.136 3 N HN 0.138 nan 8.380 nan 0.000 1.433 4 K N 1.852 122.222 120.400 -0.050 0.000 4.989 4 K HA -0.163 4.157 4.320 0.000 0.000 0.313 4 K C -0.275 176.299 176.600 -0.045 0.000 0.687 4 K CA 0.344 56.595 56.287 -0.059 0.000 0.840 4 K CB -1.201 31.261 32.500 -0.063 0.000 2.050 4 K HN 0.433 nan 8.250 nan 0.000 0.358 5 I N 0.230 120.750 120.570 -0.084 0.000 3.156 5 I HA -0.179 3.991 4.170 0.000 0.000 0.327 5 I C 0.885 176.997 176.117 -0.008 0.000 1.194 5 I CA 0.298 61.548 61.300 -0.084 0.000 1.473 5 I CB -0.082 37.794 38.000 -0.206 0.000 1.294 5 I HN 0.324 nan 8.210 nan 0.000 0.548 6 H N 8.504 127.523 119.070 -0.085 0.000 3.094 6 H HA 0.094 4.650 4.556 0.000 0.000 0.320 6 H C -1.616 173.705 175.328 -0.013 0.000 1.000 6 H CA -1.517 54.472 56.048 -0.098 0.000 1.413 6 H CB 0.600 30.302 29.762 -0.101 0.000 1.405 6 H HN 0.484 nan 8.280 nan 0.000 0.586 7 P HA -0.193 nan 4.420 nan 0.000 0.218 7 P C 1.462 178.515 177.300 -0.411 0.000 1.146 7 P CA 1.326 64.202 63.100 -0.373 0.000 0.813 7 P CB 0.497 31.792 31.700 -0.675 0.000 0.778 8 I N -0.557 119.506 120.570 -0.845 0.000 2.512 8 I HA 0.034 4.204 4.170 0.000 0.000 0.247 8 I C 2.543 178.531 176.117 -0.215 0.000 1.094 8 I CA 1.119 62.179 61.300 -0.401 0.000 1.427 8 I CB -0.714 37.125 38.000 -0.268 0.000 1.149 8 I HN -0.094 nan 8.210 nan 0.000 0.438 9 G N 0.776 109.469 108.800 -0.177 0.000 2.503 9 G HA2 -0.363 3.597 3.960 0.000 0.000 0.221 9 G HA3 -0.363 3.597 3.960 0.000 0.000 0.221 9 G C 1.581 176.469 174.900 -0.020 0.000 1.131 9 G CA 0.689 45.738 45.100 -0.085 0.000 0.756 9 G HN 0.351 nan 8.290 nan 0.000 0.572 10 F N 2.265 122.107 119.950 -0.180 0.000 2.115 10 F HA -0.163 4.364 4.527 0.000 0.000 0.300 10 F C 2.696 178.445 175.800 -0.086 0.000 1.092 10 F CA 1.626 59.555 58.000 -0.119 0.000 1.245 10 F CB -0.027 38.885 39.000 -0.146 0.000 0.995 10 F HN 0.097 nan 8.300 nan 0.000 0.481 11 R N -0.207 120.382 120.500 0.149 0.000 2.075 11 R HA 0.029 4.369 4.340 0.000 0.000 0.220 11 R C 2.113 178.427 176.300 0.022 0.000 1.118 11 R CA 0.644 56.773 56.100 0.048 0.000 0.986 11 R CB -1.330 28.944 30.300 -0.043 0.000 0.884 11 R HN 0.377 nan 8.270 nan 0.000 0.439 12 L N 0.502 121.691 121.223 -0.058 0.000 3.805 12 L HA -0.331 4.009 4.340 0.000 0.000 0.076 12 L C 1.539 178.446 176.870 0.061 0.000 3.610 12 L CA 2.199 56.987 54.840 -0.086 0.000 1.426 12 L CB -1.096 40.899 42.059 -0.107 0.000 3.028 12 L HN 0.480 nan 8.230 nan 0.000 0.661 13 G N -0.916 107.948 108.800 0.106 0.000 3.286 13 G HA2 0.138 4.098 3.960 0.000 0.000 0.213 13 G HA3 0.138 4.098 3.960 0.000 0.000 0.213 13 G C 0.603 175.553 174.900 0.083 0.000 1.274 13 G CA 0.640 45.812 45.100 0.120 0.000 1.218 13 G HN 0.363 nan 8.290 nan 0.000 0.504 14 I N -0.951 119.660 120.570 0.068 0.000 3.401 14 I HA 0.212 4.382 4.170 0.000 0.000 0.283 14 I C 0.939 177.074 176.117 0.032 0.000 0.784 14 I CA 0.426 61.756 61.300 0.051 0.000 2.690 14 I CB -0.147 37.887 38.000 0.057 0.000 1.558 14 I HN 0.076 nan 8.210 nan 0.000 0.502 15 T N 1.054 115.615 114.554 0.012 0.000 2.895 15 T HA 0.554 4.904 4.350 0.000 0.000 0.283 15 T C 0.087 174.777 174.700 -0.016 0.000 1.014 15 T CA -0.456 61.638 62.100 -0.009 0.000 1.037 15 T CB 1.859 70.708 68.868 -0.033 0.000 1.006 15 T HN 0.565 nan 8.240 nan 0.000 0.468 16 R N 1.914 122.406 120.500 -0.013 0.000 1.391 16 R HA -0.162 4.178 4.340 0.000 0.000 0.397 16 R C -2.021 174.270 176.300 -0.016 0.000 1.327 16 R CA 0.932 57.022 56.100 -0.017 0.000 1.288 16 R CB -1.825 28.453 30.300 -0.037 0.000 3.628 16 R HN 0.858 nan 8.270 nan 0.000 0.479 17 D N 3.005 123.423 120.400 0.029 0.000 2.596 17 D HA 0.341 4.981 4.640 0.000 0.000 0.262 17 D C -0.532 175.864 176.300 0.160 0.000 1.210 17 D CA -0.099 53.933 54.000 0.053 0.000 0.873 17 D CB 0.270 41.233 40.800 0.271 0.000 1.408 17 D HN 0.453 nan 8.370 nan 0.000 0.441 18 W N 1.656 122.959 121.300 0.004 0.000 4.019 18 W HA -0.179 4.481 4.660 0.000 0.000 0.403 18 W C 0.624 177.160 176.519 0.029 0.000 0.808 18 W CA 0.545 57.893 57.345 0.005 0.000 0.654 18 W CB -0.561 28.875 29.460 -0.040 0.000 2.582 18 W HN 0.597 nan 8.180 nan 0.000 0.744 19 E N 1.715 122.028 120.200 0.189 0.000 2.047 19 E HA -0.114 4.236 4.350 0.000 0.000 0.191 19 E C 1.460 178.193 176.600 0.221 0.000 0.987 19 E CA 1.035 57.535 56.400 0.166 0.000 0.799 19 E CB -0.175 29.603 29.700 0.130 0.000 0.752 19 E HN 0.139 nan 8.360 nan 0.000 0.449 20 S N 1.134 116.991 115.700 0.260 0.000 2.485 20 S HA 0.231 4.701 4.470 0.000 0.000 0.312 20 S C -0.458 174.353 174.600 0.353 0.000 1.102 20 S CA -0.533 57.874 58.200 0.346 0.000 1.066 20 S CB -0.205 63.230 63.200 0.391 0.000 1.102 20 S HN 0.016 nan 8.310 nan 0.000 0.519 21 R N 4.230 124.933 120.500 0.339 0.000 2.668 21 R HA 0.751 5.091 4.340 0.000 0.000 0.279 21 R C -0.366 176.150 176.300 0.360 0.000 0.976 21 R CA -0.843 55.360 56.100 0.172 0.000 0.978 21 R CB 1.207 31.578 30.300 0.118 0.000 1.133 21 R HN 0.790 nan 8.270 nan 0.000 0.484 22 W N 0.022 121.298 121.300 -0.040 0.000 3.225 22 W HA 0.131 4.791 4.660 0.000 0.000 0.381 22 W C -2.038 174.465 176.519 -0.027 0.000 0.567 22 W CA -0.838 56.492 57.345 -0.025 0.000 0.838 22 W CB 0.044 29.498 29.460 -0.010 0.000 1.337 22 W HN 0.648 nan 8.180 nan 0.000 0.524 23 Y N 0.666 121.088 120.300 0.204 0.000 2.958 23 Y HA 0.618 5.168 4.550 0.000 0.000 0.315 23 Y C 0.053 176.006 175.900 0.089 0.000 1.541 23 Y CA -0.358 57.680 58.100 -0.102 0.000 1.087 23 Y CB 1.160 39.546 38.460 -0.122 0.000 1.593 23 Y HN 1.215 nan 8.280 nan 0.000 0.446 24 A N 0.140 122.828 122.820 -0.220 0.000 2.811 24 A HA 0.507 4.827 4.320 0.000 0.000 0.269 24 A C -1.014 176.295 177.584 -0.458 0.000 1.011 24 A CA -0.001 51.888 52.037 -0.246 0.000 0.540 24 A CB -0.546 18.497 19.000 0.071 0.000 1.626 24 A HN 1.435 nan 8.150 nan 0.000 0.777 25 G N -1.039 107.688 108.800 -0.121 0.000 3.354 25 G HA2 0.542 4.502 3.960 0.000 0.000 0.174 25 G HA3 0.542 4.502 3.960 0.000 0.000 0.174 25 G C -0.121 174.872 174.900 0.156 0.000 1.140 25 G CA 0.491 45.575 45.100 -0.027 0.000 0.897 25 G HN 0.801 nan 8.290 nan 0.000 0.685 26 K N 0.915 121.377 120.400 0.103 0.000 3.045 26 K HA 0.151 4.471 4.320 0.000 0.000 0.355 26 K C 0.367 177.046 176.600 0.132 0.000 1.033 26 K CA -0.211 56.146 56.287 0.117 0.000 1.253 26 K CB -0.856 31.684 32.500 0.066 0.000 1.198 26 K HN 0.381 nan 8.250 nan 0.000 0.487 27 K N 2.274 122.728 120.400 0.090 0.000 1.819 27 K HA -0.218 4.102 4.320 0.000 0.000 0.222 27 K C 0.279 176.939 176.600 0.100 0.000 1.205 27 K CA 0.837 57.173 56.287 0.082 0.000 1.441 27 K CB -0.547 31.981 32.500 0.046 0.000 0.860 27 K HN 0.542 nan 8.250 nan 0.000 0.354 28 Q N -2.479 117.420 119.800 0.163 0.000 2.321 28 Q HA -0.147 4.193 4.340 0.000 0.000 0.153 28 Q C 1.103 177.297 176.000 0.324 0.000 0.744 28 Q CA -0.026 55.893 55.803 0.193 0.000 0.600 28 Q CB -1.180 27.638 28.738 0.133 0.000 0.999 28 Q HN 0.400 nan 8.270 nan 0.000 0.382 29 Y N 3.718 124.147 120.300 0.215 0.000 2.081 29 Y HA -0.319 4.231 4.550 0.000 0.000 0.280 29 Y C 2.300 178.408 175.900 0.347 0.000 1.163 29 Y CA 2.573 60.872 58.100 0.332 0.000 1.135 29 Y CB -0.003 38.599 38.460 0.236 0.000 0.970 29 Y HN 0.309 nan 8.280 nan 0.000 0.498 30 R N 0.290 121.058 120.500 0.445 0.000 2.132 30 R HA -0.314 4.026 4.340 0.000 0.000 0.233 30 R C 1.944 178.453 176.300 0.349 0.000 1.125 30 R CA 2.320 58.590 56.100 0.283 0.000 0.914 30 R CB -1.980 28.411 30.300 0.153 0.000 0.845 30 R HN 0.473 nan 8.270 nan 0.000 0.431 31 H N 1.246 120.422 119.070 0.178 0.000 2.321 31 H HA -0.042 4.514 4.556 0.000 0.000 0.295 31 H C 2.280 177.674 175.328 0.109 0.000 1.102 31 H CA 2.348 58.466 56.048 0.117 0.000 1.266 31 H CB -0.402 29.405 29.762 0.075 0.000 1.363 31 H HN 0.192 nan 8.280 nan 0.000 0.492 32 L N -0.561 120.763 121.223 0.168 0.000 1.997 32 L HA -0.260 4.080 4.340 0.000 0.000 0.216 32 L C 2.736 179.567 176.870 -0.064 0.000 1.074 32 L CA 1.588 56.361 54.840 -0.112 0.000 0.763 32 L CB -0.638 41.273 42.059 -0.246 0.000 0.890 32 L HN 0.311 nan 8.230 nan 0.000 0.434 33 L N -0.398 121.090 121.223 0.441 0.000 2.056 33 L HA -0.235 4.105 4.340 0.000 0.000 0.207 33 L C 2.616 179.620 176.870 0.223 0.000 1.078 33 L CA 0.986 56.143 54.840 0.528 0.000 0.749 33 L CB -0.270 42.187 42.059 0.663 0.000 0.901 33 L HN 0.333 nan 8.230 nan 0.000 0.433 34 L N 0.275 121.592 121.223 0.156 0.000 1.978 34 L HA -0.307 4.033 4.340 0.000 0.000 0.218 34 L C 2.546 179.412 176.870 -0.007 0.000 1.075 34 L CA 2.493 57.378 54.840 0.075 0.000 0.767 34 L CB -0.645 41.467 42.059 0.088 0.000 0.890 34 L HN 0.456 nan 8.230 nan 0.000 0.434 35 E N -0.395 119.734 120.200 -0.119 0.000 2.150 35 E HA -0.316 4.034 4.350 0.000 0.000 0.193 35 E C 1.823 178.381 176.600 -0.070 0.000 0.985 35 E CA 1.264 57.581 56.400 -0.138 0.000 0.814 35 E CB -0.692 28.863 29.700 -0.241 0.000 0.752 35 E HN 0.693 nan 8.360 nan 0.000 0.466 36 D N 1.060 121.435 120.400 -0.042 0.000 2.149 36 D HA -0.240 4.400 4.640 0.000 0.000 0.194 36 D C 1.977 178.311 176.300 0.056 0.000 1.001 36 D CA 1.513 55.524 54.000 0.018 0.000 0.849 36 D CB -0.068 40.825 40.800 0.154 0.000 0.939 36 D HN 0.132 nan 8.370 nan 0.000 0.449 37 Q N -0.084 119.759 119.800 0.071 0.000 2.049 37 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 37 Q C 2.381 178.403 176.000 0.037 0.000 0.971 37 Q CA 0.887 56.730 55.803 0.067 0.000 0.833 37 Q CB -0.371 28.414 28.738 0.078 0.000 0.896 37 Q HN 0.413 nan 8.270 nan 0.000 0.434 38 R N 0.701 121.210 120.500 0.016 0.000 2.140 38 R HA -0.177 4.163 4.340 0.000 0.000 0.250 38 R C 2.341 178.645 176.300 0.006 0.000 1.150 38 R CA 1.201 57.304 56.100 0.005 0.000 0.966 38 R CB -1.529 28.762 30.300 -0.015 0.000 0.869 38 R HN 0.345 nan 8.270 nan 0.000 0.445 39 I N 1.042 121.613 120.570 0.002 0.000 2.071 39 I HA -0.301 3.869 4.170 0.000 0.000 0.214 39 I C 2.742 178.872 176.117 0.022 0.000 1.020 39 I CA 1.282 62.585 61.300 0.005 0.000 1.334 39 I CB -0.514 37.486 38.000 0.001 0.000 1.073 39 I HN 0.106 nan 8.210 nan 0.000 0.388 40 R N 0.723 121.247 120.500 0.041 0.000 2.178 40 R HA -0.234 4.106 4.340 0.000 0.000 0.257 40 R C 2.174 178.501 176.300 0.045 0.000 1.163 40 R CA 1.753 57.884 56.100 0.052 0.000 0.981 40 R CB -1.003 29.342 30.300 0.074 0.000 0.878 40 R HN 0.702 nan 8.270 nan 0.000 0.454 41 G N 1.035 109.860 108.800 0.041 0.000 2.524 41 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 41 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 41 G C 1.402 176.316 174.900 0.024 0.000 1.239 41 G CA 0.606 45.727 45.100 0.036 0.000 0.798 41 G HN 0.183 nan 8.290 nan 0.000 0.557 42 L N 0.478 121.710 121.223 0.014 0.000 2.189 42 L HA -0.063 4.277 4.340 0.000 0.000 0.214 42 L C 2.672 179.544 176.870 0.005 0.000 1.097 42 L CA 0.409 55.252 54.840 0.004 0.000 0.764 42 L CB -0.520 41.538 42.059 -0.001 0.000 0.900 42 L HN 0.285 nan 8.230 nan 0.000 0.436 43 L N 0.258 121.488 121.223 0.012 0.000 1.915 43 L HA -0.289 4.051 4.340 0.000 0.000 0.225 43 L C 2.502 179.386 176.870 0.023 0.000 1.084 43 L CA 1.821 56.671 54.840 0.016 0.000 0.788 43 L CB -0.259 41.814 42.059 0.024 0.000 0.892 43 L HN 0.196 nan 8.230 nan 0.000 0.434 44 E N -0.162 120.061 120.200 0.038 0.000 2.171 44 E HA -0.305 4.045 4.350 0.000 0.000 0.197 44 E C 2.052 178.679 176.600 0.045 0.000 0.997 44 E CA 1.559 57.994 56.400 0.058 0.000 0.810 44 E CB -0.168 29.572 29.700 0.066 0.000 0.738 44 E HN 0.404 nan 8.360 nan 0.000 0.467 45 K N 0.751 121.161 120.400 0.016 0.000 1.988 45 K HA -0.262 4.058 4.320 0.000 0.000 0.221 45 K C 2.164 178.733 176.600 -0.052 0.000 1.053 45 K CA 1.667 57.942 56.287 -0.020 0.000 0.959 45 K CB -0.001 32.490 32.500 -0.014 0.000 0.728 45 K HN -0.038 nan 8.250 nan 0.000 0.447 46 E N -0.190 119.991 120.200 -0.032 0.000 2.208 46 E HA -0.072 4.278 4.350 0.000 0.000 0.193 46 E C 0.147 176.731 176.600 -0.027 0.000 0.988 46 E CA 0.693 57.069 56.400 -0.038 0.000 0.828 46 E CB 0.291 29.977 29.700 -0.023 0.000 0.763 46 E HN 0.168 nan 8.360 nan 0.000 0.478 47 L N 1.625 122.852 121.223 0.007 0.000 2.678 47 L HA 0.112 4.452 4.340 0.000 0.000 0.250 47 L C 0.581 177.526 176.870 0.125 0.000 1.455 47 L CA -0.148 54.720 54.840 0.046 0.000 0.823 47 L CB -0.456 41.622 42.059 0.030 0.000 1.107 47 L HN 0.206 nan 8.230 nan 0.000 0.514 48 Y N -1.506 118.782 120.300 -0.020 0.000 2.523 48 Y HA -0.041 4.509 4.550 0.000 0.000 0.279 48 Y C 2.098 177.982 175.900 -0.026 0.000 1.139 48 Y CA 0.651 58.734 58.100 -0.028 0.000 1.296 48 Y CB 0.519 38.957 38.460 -0.036 0.000 1.045 48 Y HN 0.348 nan 8.280 nan 0.000 0.538 49 S N 2.161 118.106 115.700 0.408 0.000 2.389 49 S HA -0.354 4.116 4.470 0.000 0.000 0.229 49 S C 2.057 176.745 174.600 0.147 0.000 1.048 49 S CA 2.116 60.474 58.200 0.265 0.000 1.117 49 S CB -0.857 62.404 63.200 0.101 0.000 1.020 49 S HN 0.685 nan 8.310 nan 0.000 0.430 50 A N -0.017 122.853 122.820 0.083 0.000 2.258 50 A HA 0.440 4.760 4.320 0.000 0.000 0.206 50 A C 1.470 179.062 177.584 0.013 0.000 1.222 50 A CA 0.942 53.001 52.037 0.037 0.000 0.822 50 A CB -1.544 17.469 19.000 0.022 0.000 0.804 50 A HN 1.658 nan 8.150 nan 0.000 0.483 51 G N 0.446 109.253 108.800 0.011 0.000 2.350 51 G HA2 -0.282 3.678 3.960 0.000 0.000 0.298 51 G HA3 -0.282 3.678 3.960 0.000 0.000 0.298 51 G C 0.484 175.357 174.900 -0.045 0.000 1.037 51 G CA 0.428 45.485 45.100 -0.072 0.000 1.074 51 G HN 1.331 nan 8.290 nan 0.000 0.511 52 L N -2.193 119.026 121.223 -0.007 0.000 2.152 52 L HA 0.247 4.587 4.340 0.000 0.000 0.229 52 L C 1.856 178.722 176.870 -0.007 0.000 0.895 52 L CA 1.642 56.485 54.840 0.004 0.000 1.206 52 L CB -0.751 41.322 42.059 0.023 0.000 1.051 52 L HN 1.579 nan 8.230 nan 0.000 0.455 53 A N -1.119 121.706 122.820 0.008 0.000 3.538 53 A HA 0.193 4.513 4.320 0.000 0.000 0.158 53 A C 0.588 178.190 177.584 0.029 0.000 1.305 53 A CA 0.284 52.320 52.037 -0.001 0.000 1.242 53 A CB -0.410 18.593 19.000 0.005 0.000 0.928 53 A HN 0.727 nan 8.150 nan 0.000 0.434 54 R N 0.248 120.802 120.500 0.089 0.000 2.740 54 R HA 0.699 5.039 4.340 0.000 0.000 0.282 54 R C -1.962 174.463 176.300 0.209 0.000 0.969 54 R CA -0.259 55.913 56.100 0.121 0.000 0.918 54 R CB 2.173 32.520 30.300 0.079 0.000 1.175 54 R HN 0.368 nan 8.270 nan 0.000 0.464 55 V N 2.943 122.964 119.914 0.178 0.000 2.577 55 V HA 0.315 4.435 4.120 0.000 0.000 0.303 55 V C -1.400 174.808 176.094 0.189 0.000 1.042 55 V CA -0.805 61.601 62.300 0.176 0.000 0.872 55 V CB 2.049 33.937 31.823 0.108 0.000 0.998 55 V HN 0.829 nan 8.190 nan 0.000 0.423 56 D N 4.495 125.024 120.400 0.215 0.000 2.492 56 D HA 0.656 5.296 4.640 0.000 0.000 0.248 56 D C -0.695 175.702 176.300 0.160 0.000 1.101 56 D CA -0.048 54.075 54.000 0.205 0.000 0.840 56 D CB 1.968 42.916 40.800 0.248 0.000 1.209 56 D HN 0.399 nan 8.370 nan 0.000 0.524 57 I N 2.436 123.110 120.570 0.173 0.000 2.437 57 I HA 0.254 4.424 4.170 0.000 0.000 0.279 57 I C 0.051 176.278 176.117 0.183 0.000 1.028 57 I CA -0.552 60.824 61.300 0.127 0.000 1.142 57 I CB 1.114 39.169 38.000 0.091 0.000 1.266 57 I HN 0.168 nan 8.210 nan 0.000 0.461 58 E N 4.970 125.256 120.200 0.143 0.000 2.243 58 E HA 0.776 5.126 4.350 0.000 0.000 0.260 58 E C -0.730 175.927 176.600 0.095 0.000 0.985 58 E CA -1.214 55.300 56.400 0.189 0.000 0.858 58 E CB 2.102 31.899 29.700 0.161 0.000 1.210 58 E HN 0.233 nan 8.360 nan 0.000 0.411 59 R N -0.666 119.930 120.500 0.161 0.000 2.604 59 R HA 0.581 4.921 4.340 0.000 0.000 0.270 59 R C -1.395 174.977 176.300 0.119 0.000 1.052 59 R CA -0.120 56.031 56.100 0.085 0.000 0.902 59 R CB 1.825 32.117 30.300 -0.013 0.000 1.233 59 R HN 0.564 nan 8.270 nan 0.000 0.455 60 A N 0.845 123.703 122.820 0.063 0.000 2.733 60 A HA 0.734 5.054 4.320 0.000 0.000 0.232 60 A C -0.252 177.350 177.584 0.030 0.000 1.251 60 A CA 0.750 52.821 52.037 0.057 0.000 1.015 60 A CB 0.247 19.275 19.000 0.047 0.000 1.291 60 A HN 0.911 nan 8.150 nan 0.000 0.595 61 A N -0.548 122.279 122.820 0.012 0.000 2.775 61 A HA 0.506 4.826 4.320 0.000 0.000 0.305 61 A C -1.947 175.622 177.584 -0.025 0.000 1.082 61 A CA 0.123 52.157 52.037 -0.005 0.000 0.591 61 A CB -0.179 18.820 19.000 -0.003 0.000 1.472 61 A HN 0.088 nan 8.150 nan 0.000 0.636 62 D N 0.798 121.181 120.400 -0.028 0.000 2.365 62 D HA 0.454 5.094 4.640 0.000 0.000 0.237 62 D C -0.345 175.932 176.300 -0.038 0.000 1.190 62 D CA 0.133 54.107 54.000 -0.043 0.000 0.867 62 D CB 0.184 40.962 40.800 -0.036 0.000 1.050 62 D HN 0.426 nan 8.370 nan 0.000 0.491 63 N N 1.959 120.629 118.700 -0.049 0.000 2.707 63 N HA -0.004 4.736 4.740 0.000 0.000 0.330 63 N C -0.627 174.853 175.510 -0.050 0.000 0.667 63 N CA 0.178 53.204 53.050 -0.039 0.000 1.417 63 N CB 1.128 39.602 38.487 -0.022 0.000 1.416 63 N HN 0.236 nan 8.380 nan 0.000 1.551 64 V N 1.809 121.689 119.914 -0.057 0.000 3.364 64 V HA -0.137 3.983 4.120 0.000 0.000 0.428 64 V C 1.279 177.358 176.094 -0.025 0.000 0.674 64 V CA 0.094 62.355 62.300 -0.065 0.000 1.911 64 V CB -1.961 29.814 31.823 -0.080 0.000 2.379 64 V HN 0.619 nan 8.190 nan 0.000 0.487 65 A N 3.324 126.145 122.820 0.002 0.000 2.007 65 A HA 0.134 4.454 4.320 0.000 0.000 0.214 65 A C 1.330 178.925 177.584 0.018 0.000 1.302 65 A CA 2.252 54.303 52.037 0.024 0.000 0.770 65 A CB -0.186 18.849 19.000 0.058 0.000 0.831 65 A HN 2.248 nan 8.150 nan 0.000 0.491 66 V N -0.479 119.456 119.914 0.034 0.000 3.434 66 V HA -0.122 3.998 4.120 0.000 0.000 0.459 66 V C -0.456 175.633 176.094 -0.009 0.000 0.681 66 V CA 0.785 63.097 62.300 0.019 0.000 1.967 66 V CB -2.115 29.706 31.823 -0.003 0.000 2.417 66 V HN 0.986 nan 8.190 nan 0.000 0.495 67 T N 4.913 119.456 114.554 -0.018 0.000 2.890 67 T HA 0.605 4.955 4.350 0.000 0.000 0.295 67 T C -0.315 174.184 174.700 -0.335 0.000 0.993 67 T CA -0.617 61.374 62.100 -0.182 0.000 0.979 67 T CB 2.045 70.826 68.868 -0.145 0.000 0.967 67 T HN 0.475 nan 8.240 nan 0.000 0.441 68 V N 4.708 124.417 119.914 -0.342 0.000 2.394 68 V HA 0.331 4.451 4.120 0.000 0.000 0.282 68 V C -0.136 175.731 176.094 -0.377 0.000 1.031 68 V CA -0.846 61.321 62.300 -0.221 0.000 0.881 68 V CB 0.812 32.587 31.823 -0.079 0.000 0.982 68 V HN 0.844 nan 8.190 nan 0.000 0.451 69 H N 4.209 123.288 119.070 0.014 0.000 2.641 69 H HA 0.500 5.056 4.556 0.000 0.000 0.295 69 H C -0.316 175.011 175.328 -0.002 0.000 1.070 69 H CA -0.250 55.802 56.048 0.007 0.000 1.257 69 H CB 1.530 31.297 29.762 0.008 0.000 1.393 69 H HN 0.427 nan 8.280 nan 0.000 0.464 70 V N 1.118 121.058 119.914 0.043 0.000 3.345 70 V HA 0.596 4.716 4.120 0.000 0.000 0.308 70 V C 0.911 177.021 176.094 0.027 0.000 1.168 70 V CA -0.773 61.540 62.300 0.022 0.000 1.024 70 V CB 1.627 33.451 31.823 0.001 0.000 1.211 70 V HN 0.810 nan 8.190 nan 0.000 0.461 71 A N 0.239 123.065 122.820 0.010 0.000 2.568 71 A HA 0.502 4.822 4.320 0.000 0.000 0.287 71 A C 0.129 177.713 177.584 -0.000 0.000 0.967 71 A CA -0.209 51.832 52.037 0.006 0.000 1.004 71 A CB 0.039 19.038 19.000 -0.002 0.000 1.233 71 A HN 0.690 nan 8.150 nan 0.000 0.513 72 K N 0.767 121.167 120.400 0.000 0.000 2.652 72 K HA 0.316 4.636 4.320 0.000 0.000 0.249 72 K C -2.594 174.005 176.600 -0.000 0.000 0.986 72 K CA -1.460 54.827 56.287 -0.001 0.000 0.867 72 K CB 3.105 35.605 32.500 -0.001 0.000 1.201 72 K HN 0.046 nan 8.250 nan 0.000 0.450 73 P HA -0.029 nan 4.420 nan 0.000 0.215 73 P C 1.239 178.538 177.300 -0.002 0.000 1.134 73 P CA 0.601 63.699 63.100 -0.003 0.000 0.894 73 P CB 0.391 32.089 31.700 -0.003 0.000 0.805 74 G N 1.774 110.573 108.800 -0.000 0.000 3.628 74 G HA2 -0.350 3.610 3.960 0.000 0.000 0.237 74 G HA3 -0.350 3.610 3.960 0.000 0.000 0.237 74 G C 1.605 176.506 174.900 0.001 0.000 0.968 74 G CA 2.517 47.617 45.100 0.001 0.000 0.734 74 G HN 0.168 nan 8.290 nan 0.000 1.273 75 V N 0.673 120.589 119.914 0.004 0.000 2.867 75 V HA -0.147 3.973 4.120 0.000 0.000 0.260 75 V C 2.950 179.046 176.094 0.002 0.000 1.099 75 V CA 1.388 63.691 62.300 0.004 0.000 1.122 75 V CB -0.349 31.479 31.823 0.009 0.000 0.708 75 V HN 0.332 nan 8.190 nan 0.000 0.490 76 V N -0.222 119.693 119.914 0.001 0.000 2.261 76 V HA -0.222 3.898 4.120 0.000 0.000 0.246 76 V C 2.125 178.215 176.094 -0.008 0.000 1.047 76 V CA 1.973 64.271 62.300 -0.004 0.000 1.015 76 V CB -0.339 31.480 31.823 -0.007 0.000 0.642 76 V HN 0.411 nan 8.190 nan 0.000 0.446 77 I N -0.866 119.700 120.570 -0.008 0.000 3.462 77 I HA 0.330 4.500 4.170 0.000 0.000 0.290 77 I C 1.053 177.166 176.117 -0.006 0.000 1.236 77 I CA 1.321 62.615 61.300 -0.009 0.000 1.418 77 I CB -0.617 37.377 38.000 -0.009 0.000 1.102 77 I HN 0.525 nan 8.210 nan 0.000 0.441 78 G N 2.412 111.209 108.800 -0.004 0.000 2.650 78 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 78 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 78 G C 0.195 175.094 174.900 -0.003 0.000 1.205 78 G CA -0.656 44.442 45.100 -0.003 0.000 0.781 78 G HN 0.447 nan 8.290 nan 0.000 0.648 79 R N 1.102 121.600 120.500 -0.002 0.000 3.072 79 R HA 0.361 4.701 4.340 0.000 0.000 0.220 79 R C 1.397 177.696 176.300 -0.002 0.000 1.627 79 R CA 0.934 57.033 56.100 -0.002 0.000 1.079 79 R CB -0.718 29.582 30.300 -0.001 0.000 1.217 79 R HN 2.532 nan 8.270 nan 0.000 0.615 80 G N 0.248 109.046 108.800 -0.002 0.000 2.604 80 G HA2 -0.195 3.765 3.960 0.000 0.000 0.205 80 G HA3 -0.195 3.765 3.960 0.000 0.000 0.205 80 G C 0.551 175.449 174.900 -0.003 0.000 1.186 80 G CA -0.265 44.834 45.100 -0.003 0.000 0.753 80 G HN 1.214 nan 8.290 nan 0.000 0.526 81 G N 0.012 108.809 108.800 -0.004 0.000 3.715 81 G HA2 0.458 4.418 3.960 0.000 0.000 0.228 81 G HA3 0.458 4.418 3.960 0.000 0.000 0.228 81 G C 0.310 175.207 174.900 -0.005 0.000 1.825 81 G CA 0.987 46.084 45.100 -0.005 0.000 1.134 81 G HN 1.023 nan 8.290 nan 0.000 0.556 82 E N 0.183 120.380 120.200 -0.005 0.000 2.127 82 E HA 0.220 4.570 4.350 0.000 0.000 0.191 82 E C 2.060 178.656 176.600 -0.006 0.000 0.964 82 E CA 0.508 56.904 56.400 -0.005 0.000 0.832 82 E CB -0.055 29.642 29.700 -0.005 0.000 0.790 82 E HN 0.243 nan 8.360 nan 0.000 0.465 83 R N 1.597 122.093 120.500 -0.006 0.000 2.326 83 R HA -0.179 4.161 4.340 0.000 0.000 0.216 83 R C 2.172 178.466 176.300 -0.009 0.000 1.064 83 R CA 1.990 58.086 56.100 -0.007 0.000 0.827 83 R CB -1.284 29.012 30.300 -0.006 0.000 0.809 83 R HN 0.398 nan 8.270 nan 0.000 0.430 84 I N 0.075 120.638 120.570 -0.010 0.000 2.670 84 I HA -0.401 3.769 4.170 0.000 0.000 0.270 84 I C 1.912 178.022 176.117 -0.012 0.000 1.165 84 I CA 1.711 63.003 61.300 -0.013 0.000 1.450 84 I CB -0.106 37.886 38.000 -0.014 0.000 1.134 84 I HN 0.276 nan 8.210 nan 0.000 0.467 85 R N 0.283 120.777 120.500 -0.010 0.000 2.048 85 R HA 0.007 4.347 4.340 0.000 0.000 0.221 85 R C 1.954 178.248 176.300 -0.010 0.000 1.174 85 R CA 2.062 58.157 56.100 -0.009 0.000 0.971 85 R CB -0.942 29.354 30.300 -0.008 0.000 0.863 85 R HN 0.239 nan 8.270 nan 0.000 0.439 86 V N 2.376 122.285 119.914 -0.009 0.000 2.594 86 V HA -0.216 3.904 4.120 0.000 0.000 0.253 86 V C 2.108 178.196 176.094 -0.011 0.000 1.069 86 V CA 1.791 64.085 62.300 -0.010 0.000 1.082 86 V CB -0.651 31.166 31.823 -0.009 0.000 0.680 86 V HN 0.269 nan 8.190 nan 0.000 0.469 87 L N -0.311 120.905 121.223 -0.011 0.000 1.971 87 L HA -0.065 4.275 4.340 0.000 0.000 0.208 87 L C 2.594 179.456 176.870 -0.014 0.000 1.083 87 L CA 1.753 56.586 54.840 -0.013 0.000 0.753 87 L CB -1.127 40.924 42.059 -0.013 0.000 0.893 87 L HN 0.054 nan 8.230 nan 0.000 0.436 88 R N 0.350 120.841 120.500 -0.015 0.000 2.185 88 R HA -0.231 4.109 4.340 0.000 0.000 0.247 88 R C 2.219 178.510 176.300 -0.015 0.000 1.159 88 R CA 1.789 57.880 56.100 -0.015 0.000 0.988 88 R CB -0.163 30.128 30.300 -0.015 0.000 0.871 88 R HN 0.570 nan 8.270 nan 0.000 0.458 89 E N 0.417 120.610 120.200 -0.013 0.000 1.999 89 E HA -0.210 4.140 4.350 0.000 0.000 0.194 89 E C 1.453 178.045 176.600 -0.013 0.000 0.995 89 E CA 0.903 57.296 56.400 -0.012 0.000 0.825 89 E CB -0.158 29.535 29.700 -0.011 0.000 0.777 89 E HN 0.228 nan 8.360 nan 0.000 0.459 90 E N 1.281 121.473 120.200 -0.013 0.000 2.200 90 E HA -0.289 4.061 4.350 0.000 0.000 0.211 90 E C 2.226 178.818 176.600 -0.015 0.000 1.048 90 E CA 1.385 57.778 56.400 -0.013 0.000 0.851 90 E CB -0.869 28.824 29.700 -0.012 0.000 0.747 90 E HN 0.503 nan 8.360 nan 0.000 0.462 91 L N 0.368 121.581 121.223 -0.017 0.000 2.107 91 L HA -0.397 3.943 4.340 0.000 0.000 0.240 91 L C 2.321 179.177 176.870 -0.023 0.000 1.115 91 L CA 3.269 58.097 54.840 -0.021 0.000 0.840 91 L CB -0.707 41.339 42.059 -0.021 0.000 0.935 91 L HN 0.177 nan 8.230 nan 0.000 0.449 92 A N -0.503 122.304 122.820 -0.021 0.000 1.997 92 A HA -0.261 4.059 4.320 0.000 0.000 0.221 92 A C 2.101 179.672 177.584 -0.021 0.000 1.172 92 A CA 2.185 54.209 52.037 -0.022 0.000 0.645 92 A CB -0.666 18.323 19.000 -0.018 0.000 0.813 92 A HN 0.633 nan 8.150 nan 0.000 0.454 93 K N -0.706 119.683 120.400 -0.017 0.000 2.286 93 K HA -0.121 4.199 4.320 0.000 0.000 0.203 93 K C 1.582 178.172 176.600 -0.017 0.000 1.045 93 K CA 1.107 57.385 56.287 -0.014 0.000 0.935 93 K CB -0.572 31.921 32.500 -0.012 0.000 0.737 93 K HN 0.612 nan 8.250 nan 0.000 0.460 94 L N 0.638 121.846 121.223 -0.024 0.000 2.558 94 L HA -0.046 4.294 4.340 0.000 0.000 0.225 94 L C -0.050 176.792 176.870 -0.046 0.000 1.128 94 L CA 1.026 55.846 54.840 -0.032 0.000 0.868 94 L CB 0.235 42.273 42.059 -0.036 0.000 1.006 94 L HN 0.331 nan 8.230 nan 0.000 0.454 95 T N -5.636 108.893 114.554 -0.043 0.000 5.413 95 T HA 0.164 4.514 4.350 0.000 0.000 0.332 95 T C 0.673 175.349 174.700 -0.040 0.000 0.996 95 T CA 0.040 62.111 62.100 -0.048 0.000 0.374 95 T CB -1.396 67.413 68.868 -0.097 0.000 0.457 95 T HN 0.459 nan 8.240 nan 0.000 0.200 96 G N 2.971 111.753 108.800 -0.030 0.000 4.026 96 G HA2 -0.370 3.590 3.960 0.000 0.000 0.309 96 G HA3 -0.370 3.590 3.960 0.000 0.000 0.309 96 G C 0.174 175.053 174.900 -0.034 0.000 1.411 96 G CA 0.226 45.310 45.100 -0.026 0.000 1.037 96 G HN 1.360 nan 8.290 nan 0.000 0.687 97 K N 3.183 123.558 120.400 -0.041 0.000 4.678 97 K HA -0.214 4.106 4.320 0.000 0.000 0.256 97 K C 0.761 177.335 176.600 -0.043 0.000 0.721 97 K CA 1.206 57.465 56.287 -0.047 0.000 0.722 97 K CB -1.921 30.538 32.500 -0.070 0.000 2.169 97 K HN 1.103 nan 8.250 nan 0.000 0.381 98 N N 0.561 119.242 118.700 -0.031 0.000 2.292 98 N HA 0.021 4.761 4.740 0.000 0.000 0.242 98 N C 0.360 175.853 175.510 -0.028 0.000 1.243 98 N CA 0.172 53.206 53.050 -0.026 0.000 0.851 98 N CB 0.870 39.345 38.487 -0.020 0.000 1.093 98 N HN 0.406 nan 8.380 nan 0.000 0.450 99 V N -2.536 117.364 119.914 -0.025 0.000 3.182 99 V HA 0.805 4.925 4.120 0.000 0.000 0.308 99 V C -0.908 175.176 176.094 -0.017 0.000 1.240 99 V CA -0.987 61.300 62.300 -0.023 0.000 1.063 99 V CB 1.421 33.228 31.823 -0.028 0.000 1.076 99 V HN 0.997 nan 8.190 nan 0.000 0.446 100 A N 2.770 125.581 122.820 -0.014 0.000 2.310 100 A HA 0.610 4.930 4.320 0.000 0.000 0.300 100 A C 0.035 177.609 177.584 -0.016 0.000 1.269 100 A CA -0.326 51.703 52.037 -0.012 0.000 0.909 100 A CB -0.007 18.989 19.000 -0.008 0.000 1.144 100 A HN 1.630 nan 8.150 nan 0.000 0.540 101 L N 4.175 125.387 121.223 -0.019 0.000 2.583 101 L HA 0.042 4.382 4.340 0.000 0.000 0.280 101 L C -0.367 176.484 176.870 -0.032 0.000 1.261 101 L CA -0.160 54.665 54.840 -0.024 0.000 1.164 101 L CB -0.442 41.604 42.059 -0.022 0.000 1.402 101 L HN 0.590 nan 8.230 nan 0.000 0.443 102 N N 4.363 123.040 118.700 -0.038 0.000 2.402 102 N HA 0.153 4.893 4.740 0.000 0.000 0.252 102 N C -0.567 174.881 175.510 -0.103 0.000 1.118 102 N CA -0.157 52.862 53.050 -0.052 0.000 0.945 102 N CB 1.491 39.958 38.487 -0.033 0.000 1.147 102 N HN 0.282 nan 8.380 nan 0.000 0.495 103 V N 2.208 122.068 119.914 -0.091 0.000 2.617 103 V HA 0.345 4.465 4.120 0.000 0.000 0.298 103 V C 0.259 176.278 176.094 -0.125 0.000 1.048 103 V CA -0.563 61.667 62.300 -0.117 0.000 0.964 103 V CB 1.821 33.605 31.823 -0.064 0.000 1.004 103 V HN 0.493 nan 8.190 nan 0.000 0.466 104 Q N 2.401 122.101 119.800 -0.165 0.000 2.456 104 Q HA 0.502 4.842 4.340 0.000 0.000 0.284 104 Q C -1.013 174.989 176.000 0.004 0.000 1.061 104 Q CA -0.605 55.166 55.803 -0.054 0.000 0.799 104 Q CB 2.901 31.662 28.738 0.038 0.000 1.445 104 Q HN 0.996 nan 8.270 nan 0.000 0.411 105 E N 0.475 120.703 120.200 0.046 0.000 2.528 105 E HA 0.355 4.705 4.350 0.000 0.000 0.277 105 E C -0.467 176.159 176.600 0.043 0.000 0.980 105 E CA -0.545 55.877 56.400 0.037 0.000 0.796 105 E CB 0.801 30.510 29.700 0.014 0.000 1.427 105 E HN 0.377 nan 8.360 nan 0.000 0.394 106 V N 1.978 121.924 119.914 0.053 0.000 3.332 106 V HA -0.083 4.037 4.120 0.000 0.000 0.305 106 V C 1.191 177.294 176.094 0.014 0.000 1.114 106 V CA 0.192 62.512 62.300 0.033 0.000 1.194 106 V CB 0.401 32.238 31.823 0.024 0.000 1.027 106 V HN 0.776 nan 8.190 nan 0.000 0.492 107 Q N 0.349 120.152 119.800 0.005 0.000 2.437 107 Q HA 0.081 4.421 4.340 0.000 0.000 0.210 107 Q C 0.486 176.482 176.000 -0.006 0.000 0.972 107 Q CA 1.389 57.191 55.803 -0.001 0.000 0.903 107 Q CB -0.742 27.994 28.738 -0.005 0.000 0.967 107 Q HN 0.974 nan 8.270 nan 0.000 0.486 108 N N -0.790 117.905 118.700 -0.009 0.000 4.190 108 N HA 0.066 4.806 4.740 0.000 0.000 0.184 108 N C -2.657 172.843 175.510 -0.017 0.000 1.230 108 N CA -0.640 52.402 53.050 -0.012 0.000 0.927 108 N CB 0.932 39.411 38.487 -0.013 0.000 1.653 108 N HN -0.225 nan 8.380 nan 0.000 0.832 109 P HA -0.135 nan 4.420 nan 0.000 0.225 109 P C 0.245 177.527 177.300 -0.030 0.000 1.141 109 P CA 1.107 64.191 63.100 -0.027 0.000 0.774 109 P CB 0.282 31.964 31.700 -0.030 0.000 0.760 110 N N -0.795 117.891 118.700 -0.023 0.000 2.409 110 N HA -0.032 4.708 4.740 0.000 0.000 0.179 110 N C 1.150 176.648 175.510 -0.020 0.000 1.032 110 N CA 0.506 53.544 53.050 -0.020 0.000 0.898 110 N CB -0.360 38.118 38.487 -0.015 0.000 0.971 110 N HN 0.039 nan 8.380 nan 0.000 0.441 111 L N -0.147 121.061 121.223 -0.024 0.000 2.591 111 L HA 0.177 4.517 4.340 0.000 0.000 0.228 111 L C 0.076 176.925 176.870 -0.034 0.000 1.133 111 L CA 0.605 55.428 54.840 -0.027 0.000 0.880 111 L CB -0.399 41.642 42.059 -0.030 0.000 1.033 111 L HN -0.128 nan 8.230 nan 0.000 0.450 112 S N 0.344 116.021 115.700 -0.038 0.000 2.592 112 S HA 0.459 4.929 4.470 0.000 0.000 0.305 112 S C 1.445 176.003 174.600 -0.070 0.000 1.118 112 S CA -0.003 58.165 58.200 -0.053 0.000 1.075 112 S CB 1.208 64.376 63.200 -0.053 0.000 1.107 112 S HN 0.285 nan 8.310 nan 0.000 0.503 113 A N 5.646 128.418 122.820 -0.081 0.000 1.902 113 A HA 0.019 4.339 4.320 0.000 0.000 0.217 113 A C -0.477 177.003 177.584 -0.173 0.000 1.181 113 A CA 1.324 53.294 52.037 -0.111 0.000 0.623 113 A CB -1.561 17.361 19.000 -0.130 0.000 0.818 113 A HN 0.505 nan 8.150 nan 0.000 0.443 114 P HA -0.170 nan 4.420 nan 0.000 0.213 114 P C 1.590 178.777 177.300 -0.187 0.000 1.170 114 P CA 0.960 63.926 63.100 -0.223 0.000 0.902 114 P CB -0.176 31.424 31.700 -0.167 0.000 0.789 115 L N -0.874 120.266 121.223 -0.138 0.000 1.971 115 L HA -0.219 4.121 4.340 0.000 0.000 0.215 115 L C 2.402 179.198 176.870 -0.122 0.000 1.072 115 L CA 1.772 56.538 54.840 -0.124 0.000 0.758 115 L CB -1.452 40.555 42.059 -0.086 0.000 0.889 115 L HN -0.132 nan 8.230 nan 0.000 0.433 116 V N 0.048 119.904 119.914 -0.098 0.000 2.317 116 V HA -0.374 3.746 4.120 0.000 0.000 0.251 116 V C 2.750 178.790 176.094 -0.090 0.000 1.065 116 V CA 1.912 64.166 62.300 -0.076 0.000 1.049 116 V CB -1.355 30.438 31.823 -0.051 0.000 0.651 116 V HN 0.543 nan 8.190 nan 0.000 0.450 117 A N -0.175 122.570 122.820 -0.126 0.000 1.859 117 A HA -0.332 3.988 4.320 0.000 0.000 0.217 117 A C 2.225 179.712 177.584 -0.162 0.000 1.198 117 A CA 2.315 54.267 52.037 -0.142 0.000 0.629 117 A CB -0.661 18.210 19.000 -0.214 0.000 0.830 117 A HN 0.651 nan 8.150 nan 0.000 0.446 118 Q N -0.939 118.735 119.800 -0.209 0.000 2.112 118 Q HA -0.278 4.062 4.340 0.000 0.000 0.206 118 Q C 2.221 178.117 176.000 -0.175 0.000 0.987 118 Q CA 1.785 57.447 55.803 -0.235 0.000 0.858 118 Q CB -0.322 28.248 28.738 -0.281 0.000 0.905 118 Q HN 0.659 nan 8.270 nan 0.000 0.420 119 R N 0.885 121.305 120.500 -0.132 0.000 2.292 119 R HA -0.209 4.131 4.340 0.000 0.000 0.216 119 R C 2.080 178.355 176.300 -0.043 0.000 1.071 119 R CA 2.249 58.302 56.100 -0.079 0.000 0.838 119 R CB -0.948 29.318 30.300 -0.057 0.000 0.800 119 R HN 0.103 nan 8.270 nan 0.000 0.434 120 V N 1.159 121.060 119.914 -0.022 0.000 2.568 120 V HA -0.244 3.876 4.120 0.000 0.000 0.253 120 V C 2.403 178.480 176.094 -0.029 0.000 1.072 120 V CA 1.842 64.149 62.300 0.011 0.000 1.084 120 V CB -1.277 30.560 31.823 0.023 0.000 0.676 120 V HN 0.662 nan 8.190 nan 0.000 0.469 121 A N 0.534 123.314 122.820 -0.066 0.000 1.851 121 A HA -0.280 4.040 4.320 0.000 0.000 0.216 121 A C 2.190 179.704 177.584 -0.117 0.000 1.195 121 A CA 2.083 54.064 52.037 -0.093 0.000 0.622 121 A CB -0.571 18.359 19.000 -0.118 0.000 0.831 121 A HN 0.609 nan 8.150 nan 0.000 0.444 122 E N -0.572 119.562 120.200 -0.110 0.000 2.118 122 E HA -0.233 4.117 4.350 0.000 0.000 0.195 122 E C 2.292 178.830 176.600 -0.104 0.000 0.992 122 E CA 1.209 57.552 56.400 -0.095 0.000 0.804 122 E CB -0.185 29.463 29.700 -0.087 0.000 0.741 122 E HN 0.512 nan 8.360 nan 0.000 0.458 123 Q N 0.665 120.429 119.800 -0.060 0.000 2.014 123 Q HA -0.193 4.147 4.340 0.000 0.000 0.207 123 Q C 2.372 177.889 176.000 -0.805 0.000 0.993 123 Q CA 1.319 57.083 55.803 -0.066 0.000 0.850 123 Q CB -0.594 28.334 28.738 0.317 0.000 0.916 123 Q HN 0.367 nan 8.270 nan 0.000 0.417 124 I N 1.335 121.622 120.570 -0.472 0.000 2.113 124 I HA -0.365 3.805 4.170 0.000 0.000 0.242 124 I C 2.264 178.105 176.117 -0.461 0.000 1.057 124 I CA 1.535 62.571 61.300 -0.440 0.000 1.314 124 I CB -0.310 37.564 38.000 -0.211 0.000 1.022 124 I HN 0.226 nan 8.210 nan 0.000 0.408 125 E N 0.275 120.287 120.200 -0.313 0.000 2.055 125 E HA -0.343 4.007 4.350 0.000 0.000 0.209 125 E C 2.185 178.649 176.600 -0.227 0.000 1.036 125 E CA 1.723 57.996 56.400 -0.212 0.000 0.849 125 E CB -0.715 28.912 29.700 -0.121 0.000 0.767 125 E HN 0.449 nan 8.360 nan 0.000 0.461 126 R N 0.724 121.065 120.500 -0.265 0.000 2.185 126 R HA -0.152 4.188 4.340 0.000 0.000 0.247 126 R C -0.016 176.205 176.300 -0.131 0.000 1.159 126 R CA 1.303 57.353 56.100 -0.083 0.000 0.988 126 R CB 0.017 30.503 30.300 0.310 0.000 0.871 126 R HN 0.142 nan 8.270 nan 0.000 0.458 127 R N -1.963 118.216 120.500 -0.535 0.000 2.502 127 R HA -0.093 4.247 4.340 0.000 0.000 0.310 127 R C -1.444 174.852 176.300 -0.006 0.000 1.019 127 R CA 0.437 56.415 56.100 -0.204 0.000 0.603 127 R CB -1.892 28.432 30.300 0.039 0.000 1.615 127 R HN 0.216 nan 8.270 nan 0.000 0.395 128 F N -1.945 118.039 119.950 0.057 0.000 3.016 128 F HA 0.757 5.284 4.527 0.000 0.000 0.324 128 F C 0.387 176.214 175.800 0.045 0.000 1.196 128 F CA -1.230 56.796 58.000 0.043 0.000 0.929 128 F CB 0.373 39.389 39.000 0.028 0.000 1.440 128 F HN 0.007 nan 8.300 nan 0.000 0.505 129 A N 1.011 124.021 122.820 0.317 0.000 2.899 129 A HA 0.345 4.665 4.320 0.000 0.000 0.290 129 A C 0.931 178.612 177.584 0.162 0.000 1.768 129 A CA 0.222 52.366 52.037 0.179 0.000 1.304 129 A CB -1.467 17.609 19.000 0.126 0.000 0.990 129 A HN 0.749 nan 8.150 nan 0.000 0.596 130 V N 3.316 123.302 119.914 0.120 0.000 2.490 130 V HA -0.257 3.863 4.120 0.000 0.000 0.250 130 V C 2.503 178.643 176.094 0.077 0.000 1.061 130 V CA 2.179 64.534 62.300 0.092 0.000 1.064 130 V CB -1.061 30.803 31.823 0.068 0.000 0.670 130 V HN 0.976 nan 8.190 nan 0.000 0.461 131 R N 0.674 121.214 120.500 0.068 0.000 2.092 131 R HA -0.197 4.143 4.340 0.000 0.000 0.226 131 R C 2.567 178.888 176.300 0.035 0.000 1.140 131 R CA 2.047 58.175 56.100 0.046 0.000 0.910 131 R CB -0.451 29.872 30.300 0.038 0.000 0.822 131 R HN 0.344 nan 8.270 nan 0.000 0.433 132 R N -0.006 120.516 120.500 0.037 0.000 2.159 132 R HA -0.275 4.065 4.340 0.000 0.000 0.249 132 R C 2.243 178.563 176.300 0.034 0.000 1.136 132 R CA 2.294 58.410 56.100 0.027 0.000 0.951 132 R CB -0.641 29.680 30.300 0.034 0.000 0.876 132 R HN 0.486 nan 8.270 nan 0.000 0.440 133 A N 0.662 123.522 122.820 0.066 0.000 1.881 133 A HA -0.257 4.063 4.320 0.000 0.000 0.219 133 A C 2.052 179.666 177.584 0.050 0.000 1.215 133 A CA 2.190 54.277 52.037 0.082 0.000 0.648 133 A CB -0.698 18.381 19.000 0.132 0.000 0.832 133 A HN 0.329 nan 8.150 nan 0.000 0.455 134 I N -0.127 120.467 120.570 0.041 0.000 2.315 134 I HA -0.195 3.975 4.170 0.000 0.000 0.248 134 I C 2.324 178.440 176.117 -0.001 0.000 1.117 134 I CA 1.351 62.666 61.300 0.025 0.000 1.404 134 I CB -0.459 37.560 38.000 0.032 0.000 1.071 134 I HN 0.267 nan 8.210 nan 0.000 0.419 135 K N 0.352 120.745 120.400 -0.013 0.000 1.988 135 K HA -0.297 4.023 4.320 0.000 0.000 0.221 135 K C 2.130 178.717 176.600 -0.021 0.000 1.053 135 K CA 2.269 58.536 56.287 -0.033 0.000 0.959 135 K CB -0.472 32.011 32.500 -0.029 0.000 0.728 135 K HN 0.355 nan 8.250 nan 0.000 0.447 136 Q N 0.262 120.057 119.800 -0.008 0.000 2.014 136 Q HA -0.184 4.156 4.340 0.000 0.000 0.207 136 Q C 2.129 178.127 176.000 -0.003 0.000 0.993 136 Q CA 1.932 57.731 55.803 -0.006 0.000 0.850 136 Q CB -0.573 28.164 28.738 -0.002 0.000 0.916 136 Q HN 0.420 nan 8.270 nan 0.000 0.417 137 A N 0.546 123.370 122.820 0.006 0.000 1.909 137 A HA -0.299 4.021 4.320 0.000 0.000 0.221 137 A C 2.419 180.006 177.584 0.004 0.000 1.223 137 A CA 2.407 54.449 52.037 0.008 0.000 0.658 137 A CB -1.354 17.656 19.000 0.017 0.000 0.831 137 A HN 0.251 nan 8.150 nan 0.000 0.462 138 V N -0.262 119.652 119.914 0.001 0.000 2.295 138 V HA -0.294 3.826 4.120 0.000 0.000 0.246 138 V C 2.670 178.761 176.094 -0.004 0.000 1.049 138 V CA 2.066 64.366 62.300 0.001 0.000 1.024 138 V CB -0.913 30.900 31.823 -0.017 0.000 0.648 138 V HN 0.586 nan 8.190 nan 0.000 0.447 139 Q N 0.039 119.831 119.800 -0.013 0.000 1.991 139 Q HA -0.310 4.030 4.340 0.000 0.000 0.213 139 Q C 2.495 178.490 176.000 -0.007 0.000 1.022 139 Q CA 2.461 58.256 55.803 -0.013 0.000 0.877 139 Q CB -0.554 28.175 28.738 -0.015 0.000 0.970 139 Q HN 0.537 nan 8.270 nan 0.000 0.414 140 R N 0.435 120.931 120.500 -0.006 0.000 2.075 140 R HA -0.089 4.251 4.340 0.000 0.000 0.232 140 R C 2.258 178.556 176.300 -0.004 0.000 1.126 140 R CA 1.237 57.334 56.100 -0.006 0.000 0.963 140 R CB -0.235 30.061 30.300 -0.008 0.000 0.858 140 R HN 0.156 nan 8.270 nan 0.000 0.435 141 V N 2.142 122.055 119.914 -0.001 0.000 2.392 141 V HA -0.311 3.809 4.120 0.000 0.000 0.249 141 V C 2.492 178.591 176.094 0.008 0.000 1.059 141 V CA 2.208 64.508 62.300 0.001 0.000 1.051 141 V CB -0.572 31.253 31.823 0.004 0.000 0.658 141 V HN 0.512 nan 8.190 nan 0.000 0.455 142 M N 0.114 119.722 119.600 0.014 0.000 2.216 142 M HA 0.030 4.510 4.480 0.000 0.000 0.264 142 M C 1.846 178.153 176.300 0.012 0.000 1.080 142 M CA 1.713 57.027 55.300 0.023 0.000 1.153 142 M CB -0.972 31.646 32.600 0.030 0.000 1.356 142 M HN 0.205 nan 8.290 nan 0.000 0.432 143 E N 1.229 121.432 120.200 0.006 0.000 2.055 143 E HA -0.178 4.172 4.350 0.000 0.000 0.209 143 E C 0.692 177.291 176.600 -0.001 0.000 1.036 143 E CA 1.931 58.331 56.400 0.001 0.000 0.849 143 E CB -0.372 29.326 29.700 -0.003 0.000 0.767 143 E HN 0.749 nan 8.360 nan 0.000 0.461 144 S N 0.754 116.451 115.700 -0.004 0.000 4.117 144 S HA 0.337 4.807 4.470 0.000 0.000 0.191 144 S C 0.384 174.980 174.600 -0.007 0.000 1.308 144 S CA -0.078 58.118 58.200 -0.006 0.000 0.906 144 S CB -0.407 62.788 63.200 -0.008 0.000 1.565 144 S HN 0.512 nan 8.310 nan 0.000 0.439 145 G N 0.692 109.489 108.800 -0.005 0.000 2.825 145 G HA2 0.384 4.344 3.960 0.000 0.000 0.684 145 G HA3 0.384 4.344 3.960 0.000 0.000 0.684 145 G C -0.198 174.700 174.900 -0.004 0.000 1.528 145 G CA -0.644 44.452 45.100 -0.008 0.000 0.963 145 G HN 2.356 nan 8.290 nan 0.000 0.577 146 A N -0.159 122.657 122.820 -0.007 0.000 2.494 146 A HA 0.575 4.895 4.320 0.000 0.000 0.331 146 A C 0.039 177.634 177.584 0.019 0.000 0.860 146 A CA 0.678 52.714 52.037 -0.001 0.000 0.517 146 A CB -0.424 18.592 19.000 0.026 0.000 1.641 146 A HN 1.536 nan 8.150 nan 0.000 0.528 147 K N 0.550 120.985 120.400 0.059 0.000 2.593 147 K HA 0.532 4.852 4.320 0.000 0.000 0.208 147 K C 0.555 177.292 176.600 0.227 0.000 1.051 147 K CA 0.961 57.338 56.287 0.150 0.000 1.111 147 K CB -0.016 32.598 32.500 0.191 0.000 0.849 147 K HN 2.350 nan 8.250 nan 0.000 0.479 148 G N 0.064 108.947 108.800 0.139 0.000 2.462 148 G HA2 0.234 4.194 3.960 0.000 0.000 0.685 148 G HA3 0.234 4.194 3.960 0.000 0.000 0.685 148 G C -1.595 173.375 174.900 0.118 0.000 1.295 148 G CA -0.595 44.571 45.100 0.110 0.000 0.941 148 G HN 0.301 nan 8.290 nan 0.000 0.554 149 A N 0.090 122.959 122.820 0.082 0.000 2.408 149 A HA 0.811 5.131 4.320 0.000 0.000 0.295 149 A C -0.483 177.148 177.584 0.078 0.000 1.040 149 A CA -0.390 51.701 52.037 0.089 0.000 0.707 149 A CB 2.069 21.103 19.000 0.057 0.000 1.235 149 A HN 0.922 nan 8.150 nan 0.000 0.418 150 K N 2.733 123.212 120.400 0.131 0.000 2.507 150 K HA 0.581 4.901 4.320 0.000 0.000 0.253 150 K C -2.008 174.728 176.600 0.225 0.000 0.969 150 K CA -0.265 56.098 56.287 0.127 0.000 0.908 150 K CB 1.354 33.909 32.500 0.091 0.000 1.127 150 K HN 0.551 nan 8.250 nan 0.000 0.437 151 V N 6.424 126.450 119.914 0.188 0.000 2.656 151 V HA 0.577 4.697 4.120 0.000 0.000 0.307 151 V C -0.471 175.775 176.094 0.254 0.000 1.051 151 V CA -0.927 61.523 62.300 0.249 0.000 0.893 151 V CB 1.924 33.838 31.823 0.152 0.000 0.999 151 V HN 0.660 nan 8.190 nan 0.000 0.426 152 I N 4.899 125.655 120.570 0.309 0.000 2.646 152 I HA 0.935 5.105 4.170 0.000 0.000 0.299 152 I C -0.816 175.443 176.117 0.237 0.000 1.036 152 I CA -1.020 60.458 61.300 0.296 0.000 1.074 152 I CB 2.215 40.370 38.000 0.259 0.000 1.258 152 I HN 0.400 nan 8.210 nan 0.000 0.430 153 V N 1.565 121.600 119.914 0.202 0.000 2.686 153 V HA 0.862 4.982 4.120 0.000 0.000 0.306 153 V C -0.312 175.862 176.094 0.132 0.000 1.065 153 V CA -0.390 62.001 62.300 0.151 0.000 0.894 153 V CB 1.084 32.981 31.823 0.122 0.000 1.004 153 V HN 0.994 nan 8.190 nan 0.000 0.424 154 S N 1.775 117.540 115.700 0.108 0.000 2.614 154 S HA 0.953 5.423 4.470 0.000 0.000 0.288 154 S C -0.046 174.593 174.600 0.066 0.000 1.137 154 S CA -0.193 58.055 58.200 0.081 0.000 0.992 154 S CB 1.133 64.373 63.200 0.066 0.000 1.026 154 S HN 2.829 nan 8.310 nan 0.000 0.486 155 G N 2.546 111.384 108.800 0.063 0.000 3.448 155 G HA2 0.209 4.169 3.960 0.000 0.000 0.685 155 G HA3 0.209 4.169 3.960 0.000 0.000 0.685 155 G C 0.034 174.986 174.900 0.086 0.000 1.151 155 G CA -0.580 44.557 45.100 0.062 0.000 1.023 155 G HN 1.124 nan 8.290 nan 0.000 0.499 156 R N 0.363 120.932 120.500 0.115 0.000 3.872 156 R HA -0.152 4.188 4.340 0.000 0.000 0.341 156 R C 1.282 177.728 176.300 0.244 0.000 1.172 156 R CA 0.720 56.943 56.100 0.204 0.000 0.901 156 R CB -2.140 28.347 30.300 0.311 0.000 1.422 156 R HN 1.527 nan 8.270 nan 0.000 0.523 157 I N 1.526 122.187 120.570 0.152 0.000 2.791 157 I HA -0.236 3.934 4.170 0.000 0.000 0.145 157 I C 1.774 177.987 176.117 0.160 0.000 0.898 157 I CA 2.061 63.442 61.300 0.135 0.000 2.738 157 I CB -1.492 36.562 38.000 0.090 0.000 0.608 157 I HN 0.605 nan 8.210 nan 0.000 0.354 158 G N 4.677 113.614 108.800 0.228 0.000 2.483 158 G HA2 -0.030 3.930 3.960 0.000 0.000 0.309 158 G HA3 -0.030 3.930 3.960 0.000 0.000 0.309 158 G C 0.994 175.952 174.900 0.096 0.000 0.908 158 G CA 1.114 46.360 45.100 0.243 0.000 0.943 158 G HN 1.817 nan 8.290 nan 0.000 0.511 159 G N -1.509 107.269 108.800 -0.037 0.000 2.295 159 G HA2 0.530 4.490 3.960 0.000 0.000 0.195 159 G HA3 0.530 4.490 3.960 0.000 0.000 0.195 159 G C 0.433 175.245 174.900 -0.147 0.000 1.269 159 G CA 1.446 46.330 45.100 -0.360 0.000 1.170 159 G HN 2.589 nan 8.290 nan 0.000 0.511 160 A N -0.913 121.839 122.820 -0.114 0.000 1.758 160 A HA -0.019 4.301 4.320 0.000 0.000 0.226 160 A C 0.998 178.554 177.584 -0.046 0.000 1.327 160 A CA 1.877 53.883 52.037 -0.051 0.000 0.681 160 A CB -1.611 17.384 19.000 -0.009 0.000 1.173 160 A HN 1.732 nan 8.150 nan 0.000 0.234 161 E N -0.222 119.944 120.200 -0.056 0.000 2.352 161 E HA -0.246 4.104 4.350 0.000 0.000 0.203 161 E C 1.074 177.671 176.600 -0.004 0.000 1.024 161 E CA 1.330 57.709 56.400 -0.034 0.000 0.842 161 E CB 0.123 29.805 29.700 -0.029 0.000 0.753 161 E HN 0.659 nan 8.360 nan 0.000 0.508 162 Q N 0.577 120.376 119.800 -0.001 0.000 2.571 162 Q HA 0.255 4.595 4.340 0.000 0.000 0.222 162 Q C -1.218 174.798 176.000 0.026 0.000 1.167 162 Q CA -0.296 55.514 55.803 0.012 0.000 0.966 162 Q CB 0.407 29.150 28.738 0.009 0.000 1.274 162 Q HN 0.149 nan 8.270 nan 0.000 0.552 163 A N 4.438 127.281 122.820 0.039 0.000 2.531 163 A HA 0.410 4.730 4.320 0.000 0.000 0.236 163 A C 0.470 178.082 177.584 0.048 0.000 1.062 163 A CA 0.146 52.217 52.037 0.057 0.000 0.760 163 A CB 0.254 19.294 19.000 0.066 0.000 0.995 163 A HN 0.863 nan 8.150 nan 0.000 0.501 164 R N 0.122 120.657 120.500 0.058 0.000 3.132 164 R HA 0.762 5.102 4.340 0.000 0.000 0.257 164 R C -1.118 175.219 176.300 0.061 0.000 1.203 164 R CA -0.676 55.454 56.100 0.051 0.000 1.008 164 R CB 0.737 31.066 30.300 0.049 0.000 1.378 164 R HN 0.465 nan 8.270 nan 0.000 0.448 165 T N 0.046 114.638 114.554 0.063 0.000 2.876 165 T HA 0.440 4.790 4.350 0.000 0.000 0.289 165 T C -1.588 173.191 174.700 0.132 0.000 1.014 165 T CA -0.387 61.761 62.100 0.079 0.000 0.986 165 T CB 1.720 70.609 68.868 0.036 0.000 1.021 165 T HN 0.520 nan 8.240 nan 0.000 0.458 166 E N 2.150 122.458 120.200 0.179 0.000 2.343 166 E HA 0.733 5.083 4.350 0.000 0.000 0.270 166 E C -1.733 175.093 176.600 0.376 0.000 0.895 166 E CA -0.693 55.857 56.400 0.250 0.000 0.767 166 E CB 1.306 31.098 29.700 0.153 0.000 1.248 166 E HN 0.592 nan 8.360 nan 0.000 0.440 167 W N 1.851 123.166 121.300 0.025 0.000 3.319 167 W HA 0.798 5.458 4.660 0.000 0.000 0.300 167 W C -2.133 174.395 176.519 0.015 0.000 1.244 167 W CA -0.855 56.503 57.345 0.022 0.000 1.193 167 W CB -0.003 29.461 29.460 0.007 0.000 1.359 167 W HN 0.869 nan 8.180 nan 0.000 0.568 168 A N 1.508 124.069 122.820 -0.432 0.000 2.566 168 A HA 0.932 5.252 4.320 0.000 0.000 0.297 168 A C -1.730 175.659 177.584 -0.324 0.000 1.059 168 A CA -0.194 51.474 52.037 -0.615 0.000 0.691 168 A CB 1.179 19.968 19.000 -0.353 0.000 1.282 168 A HN 2.028 nan 8.150 nan 0.000 0.401 169 A N 2.021 124.635 122.820 -0.343 0.000 2.429 169 A HA 0.680 5.000 4.320 0.000 0.000 0.289 169 A C -0.815 176.706 177.584 -0.105 0.000 1.043 169 A CA -0.361 51.599 52.037 -0.128 0.000 0.722 169 A CB 0.975 19.959 19.000 -0.027 0.000 1.243 169 A HN 1.253 nan 8.150 nan 0.000 0.415 170 Q N 2.410 122.177 119.800 -0.054 0.000 2.312 170 Q HA 0.719 5.059 4.340 0.000 0.000 0.263 170 Q C 0.399 176.398 176.000 -0.001 0.000 0.995 170 Q CA -0.321 55.460 55.803 -0.037 0.000 0.853 170 Q CB 1.983 30.700 28.738 -0.034 0.000 1.300 170 Q HN 2.308 nan 8.270 nan 0.000 0.448 171 G N 2.282 111.083 108.800 0.002 0.000 2.578 171 G HA2 -0.211 3.749 3.960 0.000 0.000 0.232 171 G HA3 -0.211 3.749 3.960 0.000 0.000 0.232 171 G C -0.861 174.048 174.900 0.014 0.000 1.176 171 G CA -0.470 44.645 45.100 0.026 0.000 0.968 171 G HN 0.708 nan 8.290 nan 0.000 0.583 172 R N -0.852 119.666 120.500 0.030 0.000 2.686 172 R HA 0.636 4.976 4.340 0.000 0.000 0.286 172 R C -0.521 175.645 176.300 -0.223 0.000 0.969 172 R CA -0.277 55.775 56.100 -0.079 0.000 0.898 172 R CB 2.374 32.635 30.300 -0.065 0.000 1.183 172 R HN 0.765 nan 8.270 nan 0.000 0.456 173 V N 0.584 120.274 119.914 -0.373 0.000 3.503 173 V HA 0.102 4.222 4.120 0.000 0.000 0.426 173 V C -2.256 173.576 176.094 -0.436 0.000 1.555 173 V CA -0.789 61.243 62.300 -0.446 0.000 1.586 173 V CB 0.853 32.616 31.823 -0.100 0.000 1.152 173 V HN 0.743 nan 8.190 nan 0.000 0.571 174 P HA 0.033 nan 4.420 nan 0.000 0.250 174 P C 0.874 178.051 177.300 -0.205 0.000 1.198 174 P CA 0.350 63.305 63.100 -0.242 0.000 1.118 174 P CB 1.154 32.738 31.700 -0.193 0.000 1.208 175 L N 3.228 124.371 121.223 -0.135 0.000 2.005 175 L HA -0.160 4.180 4.340 0.000 0.000 0.207 175 L C 2.606 179.530 176.870 0.090 0.000 1.072 175 L CA 1.859 56.615 54.840 -0.140 0.000 0.744 175 L CB -1.641 40.367 42.059 -0.084 0.000 0.895 175 L HN 0.435 nan 8.230 nan 0.000 0.433 176 H N -1.500 117.746 119.070 0.293 0.000 2.391 176 H HA -0.258 4.298 4.556 0.000 0.000 0.283 176 H C 0.897 176.545 175.328 0.533 0.000 1.132 176 H CA 1.483 57.798 56.048 0.445 0.000 1.154 176 H CB -0.195 29.653 29.762 0.144 0.000 1.351 176 H HN 0.276 nan 8.280 nan 0.000 0.474 177 T N 0.765 115.569 114.554 0.416 0.000 2.888 177 T HA -0.002 4.348 4.350 0.000 0.000 0.301 177 T C 0.766 175.713 174.700 0.411 0.000 1.001 177 T CA -0.487 61.793 62.100 0.300 0.000 1.147 177 T CB 0.355 69.317 68.868 0.157 0.000 0.931 177 T HN 0.166 nan 8.240 nan 0.000 0.541 178 L N 5.862 127.302 121.223 0.363 0.000 2.922 178 L HA 0.289 4.629 4.340 0.000 0.000 0.244 178 L C 1.421 178.402 176.870 0.184 0.000 1.324 178 L CA 0.981 56.034 54.840 0.355 0.000 1.172 178 L CB -0.908 41.284 42.059 0.221 0.000 1.545 178 L HN 0.804 nan 8.230 nan 0.000 0.438 179 R N -1.582 118.998 120.500 0.133 0.000 2.532 179 R HA 0.147 4.487 4.340 0.000 0.000 0.312 179 R C 1.797 178.136 176.300 0.066 0.000 0.923 179 R CA 0.802 56.951 56.100 0.082 0.000 1.115 179 R CB 0.273 30.622 30.300 0.081 0.000 1.703 179 R HN 0.188 nan 8.270 nan 0.000 0.498 180 A N 1.988 124.839 122.820 0.052 0.000 1.968 180 A HA -0.305 4.015 4.320 0.000 0.000 0.227 180 A C 0.635 178.328 177.584 0.182 0.000 1.381 180 A CA 2.076 54.173 52.037 0.100 0.000 0.697 180 A CB -0.701 18.174 19.000 -0.209 0.000 0.836 180 A HN 0.691 nan 8.150 nan 0.000 0.497 181 N N -0.794 117.907 118.700 0.002 0.000 2.641 181 N HA -0.148 4.592 4.740 0.000 0.000 0.267 181 N C -0.884 174.602 175.510 -0.039 0.000 1.087 181 N CA 1.515 54.531 53.050 -0.058 0.000 0.731 181 N CB -1.041 37.367 38.487 -0.132 0.000 0.886 181 N HN 0.702 nan 8.380 nan 0.000 0.547 182 I N -0.413 120.171 120.570 0.024 0.000 2.534 182 I HA 0.205 4.375 4.170 0.000 0.000 0.288 182 I C 0.077 176.225 176.117 0.052 0.000 1.077 182 I CA -0.972 60.402 61.300 0.123 0.000 1.051 182 I CB 2.140 40.307 38.000 0.279 0.000 1.234 182 I HN -0.101 nan 8.210 nan 0.000 0.425 183 D N 5.006 125.429 120.400 0.039 0.000 2.390 183 D HA 0.147 4.787 4.640 0.000 0.000 0.249 183 D C -1.366 174.933 176.300 -0.001 0.000 1.144 183 D CA 0.669 54.670 54.000 0.002 0.000 0.880 183 D CB 0.735 41.520 40.800 -0.025 0.000 1.182 183 D HN 0.419 nan 8.370 nan 0.000 0.451 184 Y N 1.890 122.088 120.300 -0.169 0.000 2.512 184 Y HA 0.626 5.176 4.550 0.000 0.000 0.348 184 Y C -0.540 175.236 175.900 -0.206 0.000 0.990 184 Y CA -0.439 57.472 58.100 -0.314 0.000 1.033 184 Y CB 2.082 40.312 38.460 -0.384 0.000 1.259 184 Y HN 0.460 nan 8.280 nan 0.000 0.461 185 G N 4.282 112.074 108.800 -1.681 0.000 2.691 185 G HA2 0.394 4.354 3.960 0.000 0.000 0.298 185 G HA3 0.394 4.354 3.960 0.000 0.000 0.298 185 G C -2.220 172.173 174.900 -0.846 0.000 1.471 185 G CA -0.748 43.679 45.100 -1.121 0.000 0.912 185 G HN 0.864 nan 8.290 nan 0.000 0.553 186 F N 1.527 121.172 119.950 -0.508 0.000 2.461 186 F HA 0.915 5.442 4.527 0.000 0.000 0.332 186 F C 0.015 175.738 175.800 -0.129 0.000 1.073 186 F CA -1.017 56.858 58.000 -0.208 0.000 1.017 186 F CB 1.979 40.977 39.000 -0.004 0.000 1.301 186 F HN 0.842 nan 8.300 nan 0.000 0.492 187 A N 4.122 126.710 122.820 -0.388 0.000 2.381 187 A HA 0.562 4.882 4.320 0.000 0.000 0.299 187 A C -1.041 176.509 177.584 -0.056 0.000 1.049 187 A CA -0.795 50.946 52.037 -0.494 0.000 0.715 187 A CB 1.016 19.890 19.000 -0.210 0.000 1.222 187 A HN 1.020 nan 8.150 nan 0.000 0.428 188 L N 1.913 123.079 121.223 -0.095 0.000 2.456 188 L HA 0.665 5.005 4.340 0.000 0.000 0.246 188 L C 0.288 177.202 176.870 0.073 0.000 1.238 188 L CA 0.863 55.855 54.840 0.253 0.000 0.826 188 L CB 1.116 43.269 42.059 0.156 0.000 1.150 188 L HN 1.164 nan 8.230 nan 0.000 0.514 189 A N 1.925 124.769 122.820 0.039 0.000 3.156 189 A HA 0.364 4.684 4.320 0.000 0.000 0.311 189 A C 0.642 178.161 177.584 -0.108 0.000 1.129 189 A CA -0.600 51.400 52.037 -0.061 0.000 0.809 189 A CB 0.126 19.075 19.000 -0.085 0.000 1.257 189 A HN 0.722 nan 8.150 nan 0.000 0.491 190 R N 0.951 121.404 120.500 -0.078 0.000 2.417 190 R HA -0.089 4.251 4.340 0.000 0.000 0.220 190 R C 1.157 177.387 176.300 -0.117 0.000 1.128 190 R CA 1.155 57.214 56.100 -0.068 0.000 1.048 190 R CB -1.363 28.920 30.300 -0.028 0.000 0.835 190 R HN 0.914 nan 8.270 nan 0.000 0.483 191 T N -1.664 112.738 114.554 -0.255 0.000 2.897 191 T HA -0.109 4.241 4.350 0.000 0.000 0.304 191 T C 1.121 175.738 174.700 -0.137 0.000 1.051 191 T CA 0.535 62.392 62.100 -0.406 0.000 1.132 191 T CB 0.522 68.577 68.868 -1.354 0.000 1.066 191 T HN 0.125 nan 8.240 nan 0.000 0.518 192 T N 2.992 117.632 114.554 0.143 0.000 3.118 192 T HA -0.028 4.322 4.350 0.000 0.000 0.269 192 T C 1.025 175.914 174.700 0.316 0.000 1.166 192 T CA 1.134 63.356 62.100 0.204 0.000 1.073 192 T CB -0.659 68.313 68.868 0.173 0.000 0.884 192 T HN 0.831 nan 8.240 nan 0.000 0.550 193 Y N 0.565 120.867 120.300 0.003 0.000 2.519 193 Y HA 0.382 4.932 4.550 0.000 0.000 0.287 193 Y C 1.730 177.635 175.900 0.009 0.000 1.128 193 Y CA -0.591 57.512 58.100 0.005 0.000 1.282 193 Y CB 0.104 38.567 38.460 0.005 0.000 1.027 193 Y HN 0.339 nan 8.280 nan 0.000 0.551 194 G N 0.498 109.353 108.800 0.091 0.000 2.331 194 G HA2 -0.025 3.935 3.960 0.000 0.000 0.479 194 G HA3 -0.025 3.935 3.960 0.000 0.000 0.479 194 G C -0.907 173.975 174.900 -0.030 0.000 1.262 194 G CA -0.764 44.357 45.100 0.035 0.000 1.029 194 G HN 0.282 nan 8.290 nan 0.000 0.487 195 V N -1.007 118.901 119.914 -0.010 0.000 2.924 195 V HA 0.753 4.873 4.120 0.000 0.000 0.305 195 V C 0.837 176.919 176.094 -0.020 0.000 1.073 195 V CA 0.423 62.714 62.300 -0.015 0.000 1.098 195 V CB 0.829 32.661 31.823 0.016 0.000 1.000 195 V HN 1.939 nan 8.190 nan 0.000 0.484 196 L N 1.424 122.634 121.223 -0.022 0.000 2.408 196 L HA 0.701 5.041 4.340 0.000 0.000 0.260 196 L C 0.012 176.898 176.870 0.028 0.000 1.305 196 L CA -0.427 54.409 54.840 -0.006 0.000 0.850 196 L CB -0.214 41.819 42.059 -0.043 0.000 1.004 196 L HN 0.887 nan 8.230 nan 0.000 0.506 197 G N 0.781 109.634 108.800 0.088 0.000 2.621 197 G HA2 0.677 4.637 3.960 0.000 0.000 0.271 197 G HA3 0.677 4.637 3.960 0.000 0.000 0.271 197 G C -0.056 174.946 174.900 0.170 0.000 1.236 197 G CA 0.100 45.307 45.100 0.178 0.000 0.958 197 G HN 0.934 nan 8.290 nan 0.000 0.512 198 V N -3.249 116.801 119.914 0.226 0.000 3.165 198 V HA 0.956 5.076 4.120 0.000 0.000 0.309 198 V C -0.965 175.272 176.094 0.238 0.000 1.267 198 V CA -1.345 61.072 62.300 0.194 0.000 1.067 198 V CB 1.902 33.798 31.823 0.122 0.000 1.082 198 V HN 0.783 nan 8.190 nan 0.000 0.451 199 K N 0.326 120.863 120.400 0.228 0.000 2.543 199 K HA 0.828 5.148 4.320 0.000 0.000 0.255 199 K C -1.181 175.515 176.600 0.161 0.000 0.934 199 K CA -0.086 56.297 56.287 0.160 0.000 0.810 199 K CB 2.354 35.125 32.500 0.453 0.000 1.315 199 K HN 1.271 nan 8.250 nan 0.000 0.433 200 A N 2.402 125.124 122.820 -0.164 0.000 2.303 200 A HA 0.657 4.977 4.320 0.000 0.000 0.320 200 A C -1.561 175.896 177.584 -0.212 0.000 1.192 200 A CA -0.489 51.519 52.037 -0.050 0.000 0.821 200 A CB 0.218 19.154 19.000 -0.107 0.000 1.188 200 A HN 0.620 nan 8.150 nan 0.000 0.492 201 Y N 2.951 123.304 120.300 0.089 0.000 2.526 201 Y HA 0.454 5.004 4.550 0.000 0.000 0.328 201 Y C -0.127 175.833 175.900 0.100 0.000 0.995 201 Y CA -0.861 57.318 58.100 0.131 0.000 1.304 201 Y CB 0.727 39.283 38.460 0.160 0.000 1.096 201 Y HN 0.520 nan 8.280 nan 0.000 0.499 202 I N 2.909 123.585 120.570 0.177 0.000 2.385 202 I HA 0.282 4.452 4.170 0.000 0.000 0.294 202 I C -0.565 175.679 176.117 0.212 0.000 0.988 202 I CA -0.880 60.511 61.300 0.153 0.000 1.265 202 I CB 1.147 39.187 38.000 0.067 0.000 1.388 202 I HN 0.309 nan 8.210 nan 0.000 0.480 203 F N 7.382 127.352 119.950 0.033 0.000 2.411 203 F HA 0.523 5.050 4.527 0.000 0.000 0.350 203 F C -0.392 175.408 175.800 0.000 0.000 1.114 203 F CA -1.238 56.771 58.000 0.014 0.000 1.135 203 F CB 0.845 39.854 39.000 0.015 0.000 1.120 203 F HN 0.242 nan 8.300 nan 0.000 0.495 204 L N 5.495 126.360 121.223 -0.597 0.000 2.318 204 L HA 0.766 5.106 4.340 0.000 0.000 0.277 204 L C 0.678 177.103 176.870 -0.743 0.000 1.008 204 L CA -0.786 53.741 54.840 -0.522 0.000 0.846 204 L CB 0.634 42.543 42.059 -0.250 0.000 1.220 204 L HN 0.836 nan 8.230 nan 0.000 0.423 205 G N 2.029 110.448 108.800 -0.635 0.000 2.514 205 G HA2 -0.309 3.651 3.960 0.000 0.000 0.799 205 G HA3 -0.309 3.651 3.960 0.000 0.000 0.799 205 G C 0.540 175.192 174.900 -0.413 0.000 1.372 205 G CA 1.303 46.143 45.100 -0.433 0.000 0.906 205 G HN 1.091 nan 8.290 nan 0.000 0.525 206 E N -4.286 115.809 120.200 -0.174 0.000 1.127 206 E HA -0.141 4.209 4.350 0.000 0.000 0.204 206 E C 1.095 177.686 176.600 -0.015 0.000 0.932 206 E CA 0.745 57.100 56.400 -0.074 0.000 0.892 206 E CB -1.007 28.694 29.700 0.001 0.000 4.907 206 E HN 0.626 nan 8.360 nan 0.000 0.570 207 V N 0.000 119.912 119.914 -0.003 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.307 62.300 0.011 0.000 1.235 207 V CB 0.000 31.833 31.823 0.017 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556