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 1voq_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.910 174.900 0.017 0.000 0.946 2 G CA 0.000 45.110 45.100 0.016 0.000 0.502 3 N N 0.804 119.512 118.700 0.013 0.000 2.776 3 N HA 0.602 5.342 4.740 0.000 0.000 0.319 3 N C -0.229 175.283 175.510 0.004 0.000 1.316 3 N CA -0.872 52.184 53.050 0.011 0.000 0.890 3 N CB 0.903 39.396 38.487 0.010 0.000 1.165 3 N HN 0.556 nan 8.380 nan 0.000 0.596 4 K N -0.156 120.240 120.400 -0.007 0.000 5.464 4 K HA -0.213 4.107 4.320 0.000 0.000 0.546 4 K C -0.481 176.117 176.600 -0.005 0.000 1.400 4 K CA 0.413 56.684 56.287 -0.026 0.000 1.316 4 K CB -1.614 30.856 32.500 -0.049 0.000 1.861 4 K HN 0.527 nan 8.250 nan 0.000 0.307 5 I N -0.685 119.901 120.570 0.027 0.000 3.747 5 I HA 0.317 4.487 4.170 0.000 0.000 0.250 5 I C 0.705 176.885 176.117 0.106 0.000 1.364 5 I CA -0.607 60.745 61.300 0.086 0.000 0.808 5 I CB -0.093 37.998 38.000 0.152 0.000 1.706 5 I HN 0.565 nan 8.210 nan 0.000 0.795 6 H N 2.580 121.687 119.070 0.063 0.000 2.690 6 H HA 0.401 4.957 4.556 0.000 0.000 0.289 6 H C -2.051 173.365 175.328 0.148 0.000 1.089 6 H CA -2.600 53.490 56.048 0.070 0.000 1.299 6 H CB 0.714 30.531 29.762 0.091 0.000 1.405 6 H HN 0.324 nan 8.280 nan 0.000 0.463 7 P HA -0.187 nan 4.420 nan 0.000 0.215 7 P C 1.463 178.669 177.300 -0.156 0.000 1.153 7 P CA 1.204 64.230 63.100 -0.124 0.000 0.853 7 P CB 0.519 32.112 31.700 -0.178 0.000 0.788 8 I N -0.134 120.138 120.570 -0.497 0.000 2.423 8 I HA -0.180 3.990 4.170 0.000 0.000 0.254 8 I C 2.681 178.679 176.117 -0.198 0.000 1.151 8 I CA 1.417 62.510 61.300 -0.346 0.000 1.421 8 I CB -1.358 36.453 38.000 -0.314 0.000 1.079 8 I HN 0.007 nan 8.210 nan 0.000 0.431 9 G N 1.572 110.266 108.800 -0.176 0.000 2.553 9 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 9 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 9 G C 1.388 176.257 174.900 -0.051 0.000 1.195 9 G CA 0.923 46.025 45.100 0.003 0.000 0.779 9 G HN 0.230 nan 8.290 nan 0.000 0.577 10 F N 1.118 121.026 119.950 -0.069 0.000 2.043 10 F HA -0.103 4.424 4.527 0.000 0.000 0.297 10 F C 2.991 178.782 175.800 -0.015 0.000 1.118 10 F CA 1.901 59.888 58.000 -0.022 0.000 1.202 10 F CB -0.553 38.427 39.000 -0.032 0.000 0.965 10 F HN -0.003 nan 8.300 nan 0.000 0.482 11 R N 0.294 120.892 120.500 0.163 0.000 2.159 11 R HA -0.164 4.176 4.340 0.000 0.000 0.237 11 R C 2.171 178.495 176.300 0.041 0.000 1.131 11 R CA 1.191 57.336 56.100 0.076 0.000 0.982 11 R CB -0.878 29.434 30.300 0.021 0.000 0.868 11 R HN 0.366 nan 8.270 nan 0.000 0.453 12 L N -0.279 120.905 121.223 -0.066 0.000 2.137 12 L HA -0.221 4.119 4.340 0.000 0.000 0.213 12 L C 2.395 179.396 176.870 0.218 0.000 1.085 12 L CA 1.631 56.349 54.840 -0.204 0.000 0.760 12 L CB -0.541 40.954 42.059 -0.940 0.000 0.893 12 L HN 0.387 nan 8.230 nan 0.000 0.434 13 G N -1.324 107.700 108.800 0.374 0.000 2.545 13 G HA2 0.037 3.997 3.960 0.000 0.000 0.212 13 G HA3 0.037 3.997 3.960 0.000 0.000 0.212 13 G C 1.376 176.406 174.900 0.217 0.000 1.144 13 G CA -0.040 45.327 45.100 0.446 0.000 0.813 13 G HN 0.054 nan 8.290 nan 0.000 0.531 14 I N 1.436 122.103 120.570 0.161 0.000 3.284 14 I HA 0.078 4.248 4.170 0.000 0.000 0.231 14 I C 1.681 177.848 176.117 0.083 0.000 1.041 14 I CA 1.366 62.730 61.300 0.107 0.000 1.478 14 I CB -1.327 36.732 38.000 0.097 0.000 1.340 14 I HN 0.142 nan 8.210 nan 0.000 0.449 15 T N 0.433 115.026 114.554 0.065 0.000 3.379 15 T HA 0.558 4.908 4.350 0.000 0.000 0.274 15 T C 0.042 174.755 174.700 0.023 0.000 1.555 15 T CA -0.409 61.714 62.100 0.037 0.000 1.297 15 T CB -0.199 68.681 68.868 0.020 0.000 1.132 15 T HN 0.275 nan 8.240 nan 0.000 0.722 16 R N 1.253 121.775 120.500 0.036 0.000 2.648 16 R HA 0.106 4.446 4.340 0.000 0.000 0.214 16 R C -1.671 174.655 176.300 0.044 0.000 1.269 16 R CA -0.249 55.857 56.100 0.011 0.000 0.808 16 R CB -0.727 29.552 30.300 -0.035 0.000 1.444 16 R HN 0.355 nan 8.270 nan 0.000 0.350 17 D N 2.929 123.371 120.400 0.071 0.000 2.772 17 D HA -0.195 4.445 4.640 0.000 0.000 0.227 17 D C 0.307 176.698 176.300 0.152 0.000 1.114 17 D CA 0.875 54.949 54.000 0.124 0.000 0.832 17 D CB 0.475 41.334 40.800 0.100 0.000 1.154 17 D HN 0.288 nan 8.370 nan 0.000 0.514 18 W N 1.690 123.004 121.300 0.023 0.000 2.073 18 W HA -0.084 4.576 4.660 0.000 0.000 0.358 18 W C 1.365 177.906 176.519 0.038 0.000 1.321 18 W CA 0.012 57.369 57.345 0.021 0.000 1.317 18 W CB 0.537 29.989 29.460 -0.014 0.000 1.226 18 W HN 0.528 nan 8.180 nan 0.000 0.622 19 E N 0.267 120.642 120.200 0.291 0.000 2.065 19 E HA -0.055 4.295 4.350 0.000 0.000 0.191 19 E C 1.111 177.904 176.600 0.321 0.000 0.960 19 E CA 0.557 57.094 56.400 0.228 0.000 0.824 19 E CB -0.380 29.394 29.700 0.123 0.000 0.793 19 E HN 0.094 nan 8.360 nan 0.000 0.459 20 S N 2.145 118.109 115.700 0.440 0.000 3.811 20 S HA 0.095 4.565 4.470 0.000 0.000 0.205 20 S C -0.298 174.390 174.600 0.147 0.000 1.445 20 S CA -0.238 58.214 58.200 0.420 0.000 1.097 20 S CB -0.586 62.858 63.200 0.408 0.000 1.350 20 S HN 0.160 nan 8.310 nan 0.000 0.471 21 R N 1.675 122.293 120.500 0.197 0.000 2.221 21 R HA 0.631 4.971 4.340 0.000 0.000 0.327 21 R C -0.389 175.989 176.300 0.131 0.000 1.033 21 R CA -0.623 55.458 56.100 -0.032 0.000 0.887 21 R CB 0.346 30.712 30.300 0.110 0.000 1.057 21 R HN 0.473 nan 8.270 nan 0.000 0.455 22 W N 1.369 122.689 121.300 0.033 0.000 2.929 22 W HA 0.305 4.965 4.660 0.000 0.000 0.363 22 W C -2.125 174.475 176.519 0.136 0.000 1.168 22 W CA -1.275 56.110 57.345 0.067 0.000 1.163 22 W CB 0.405 29.878 29.460 0.023 0.000 1.455 22 W HN 0.456 nan 8.180 nan 0.000 0.568 23 Y N 1.459 121.963 120.300 0.339 0.000 2.332 23 Y HA 0.585 5.135 4.550 0.000 0.000 0.326 23 Y C 0.133 176.239 175.900 0.343 0.000 0.978 23 Y CA 0.274 58.511 58.100 0.228 0.000 1.205 23 Y CB 1.339 39.862 38.460 0.106 0.000 1.131 23 Y HN 0.656 nan 8.280 nan 0.000 0.462 24 A N 3.131 125.984 122.820 0.054 0.000 1.748 24 A HA 0.754 5.074 4.320 0.000 0.000 0.171 24 A C 0.887 178.438 177.584 -0.055 0.000 1.736 24 A CA 0.470 52.577 52.037 0.116 0.000 1.179 24 A CB -0.520 18.689 19.000 0.347 0.000 0.961 24 A HN 1.657 nan 8.150 nan 0.000 0.653 25 G N -0.395 108.518 108.800 0.189 0.000 2.545 25 G HA2 0.048 4.008 3.960 0.000 0.000 0.216 25 G HA3 0.048 4.008 3.960 0.000 0.000 0.216 25 G C 0.198 175.079 174.900 -0.032 0.000 1.314 25 G CA 0.359 45.402 45.100 -0.095 0.000 0.906 25 G HN 1.035 nan 8.290 nan 0.000 0.563 26 K N -1.100 119.210 120.400 -0.149 0.000 2.458 26 K HA -0.304 4.016 4.320 0.000 0.000 0.146 26 K C 1.769 178.366 176.600 -0.006 0.000 1.423 26 K CA 1.886 58.124 56.287 -0.082 0.000 0.757 26 K CB -0.560 31.916 32.500 -0.039 0.000 0.547 26 K HN 0.682 nan 8.250 nan 0.000 1.002 27 K N 1.084 121.496 120.400 0.020 0.000 2.366 27 K HA -0.256 4.064 4.320 0.000 0.000 0.202 27 K C 2.116 178.790 176.600 0.124 0.000 1.045 27 K CA 1.916 58.238 56.287 0.058 0.000 0.934 27 K CB -0.186 32.335 32.500 0.035 0.000 0.746 27 K HN 0.256 nan 8.250 nan 0.000 0.470 28 Q N -0.090 119.803 119.800 0.156 0.000 2.077 28 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 28 Q C 1.571 177.723 176.000 0.254 0.000 0.989 28 Q CA 1.652 57.566 55.803 0.183 0.000 0.853 28 Q CB -0.595 28.257 28.738 0.189 0.000 0.907 28 Q HN 0.381 nan 8.270 nan 0.000 0.418 29 Y N 0.773 121.130 120.300 0.095 0.000 2.425 29 Y HA -0.252 4.298 4.550 0.000 0.000 0.285 29 Y C 2.112 178.056 175.900 0.074 0.000 1.170 29 Y CA 1.602 59.770 58.100 0.114 0.000 1.304 29 Y CB -0.361 38.145 38.460 0.077 0.000 0.972 29 Y HN 0.267 nan 8.280 nan 0.000 0.558 30 R N -2.156 118.465 120.500 0.202 0.000 2.146 30 R HA 0.011 4.351 4.340 0.000 0.000 0.206 30 R C 1.853 178.202 176.300 0.081 0.000 1.049 30 R CA 1.091 57.261 56.100 0.117 0.000 1.029 30 R CB -0.505 29.854 30.300 0.099 0.000 0.949 30 R HN 0.258 nan 8.270 nan 0.000 0.471 31 H N 0.861 119.948 119.070 0.028 0.000 2.332 31 H HA 0.140 4.696 4.556 0.000 0.000 0.316 31 H C 1.989 177.300 175.328 -0.027 0.000 1.069 31 H CA 1.023 57.070 56.048 -0.001 0.000 1.484 31 H CB -0.020 29.740 29.762 -0.004 0.000 1.496 31 H HN 0.151 nan 8.280 nan 0.000 0.623 32 L N 0.845 122.178 121.223 0.182 0.000 1.978 32 L HA -0.193 4.147 4.340 0.000 0.000 0.218 32 L C 2.562 179.392 176.870 -0.067 0.000 1.075 32 L CA 1.699 56.554 54.840 0.026 0.000 0.767 32 L CB -0.749 41.284 42.059 -0.044 0.000 0.890 32 L HN 0.260 nan 8.230 nan 0.000 0.434 33 L N -0.626 120.551 121.223 -0.076 0.000 2.079 33 L HA -0.246 4.094 4.340 0.000 0.000 0.210 33 L C 2.564 179.397 176.870 -0.060 0.000 1.081 33 L CA 1.586 56.356 54.840 -0.117 0.000 0.752 33 L CB -0.214 41.787 42.059 -0.097 0.000 0.896 33 L HN 0.489 nan 8.230 nan 0.000 0.433 34 L N 0.051 121.256 121.223 -0.030 0.000 2.079 34 L HA -0.266 4.074 4.340 0.000 0.000 0.210 34 L C 2.651 179.488 176.870 -0.055 0.000 1.081 34 L CA 1.978 56.791 54.840 -0.045 0.000 0.752 34 L CB -0.434 41.579 42.059 -0.077 0.000 0.896 34 L HN 0.433 nan 8.230 nan 0.000 0.433 35 E N -0.338 119.835 120.200 -0.046 0.000 2.153 35 E HA -0.290 4.060 4.350 0.000 0.000 0.194 35 E C 1.344 177.908 176.600 -0.061 0.000 0.988 35 E CA 1.613 57.989 56.400 -0.040 0.000 0.811 35 E CB -0.348 29.349 29.700 -0.005 0.000 0.746 35 E HN 0.563 nan 8.360 nan 0.000 0.466 36 D N 1.199 121.547 120.400 -0.086 0.000 2.116 36 D HA -0.214 4.426 4.640 0.000 0.000 0.193 36 D C 2.010 178.280 176.300 -0.050 0.000 0.998 36 D CA 1.699 55.645 54.000 -0.090 0.000 0.836 36 D CB -0.431 40.309 40.800 -0.100 0.000 0.951 36 D HN 0.323 nan 8.370 nan 0.000 0.449 37 Q N 0.082 119.858 119.800 -0.039 0.000 2.123 37 Q HA 0.010 4.350 4.340 0.000 0.000 0.199 37 Q C 2.114 178.092 176.000 -0.037 0.000 0.966 37 Q CA 0.739 56.521 55.803 -0.034 0.000 0.845 37 Q CB -0.221 28.496 28.738 -0.035 0.000 0.907 37 Q HN 0.239 nan 8.270 nan 0.000 0.439 38 R N 0.506 120.981 120.500 -0.041 0.000 2.094 38 R HA -0.152 4.188 4.340 0.000 0.000 0.239 38 R C 1.974 178.255 176.300 -0.032 0.000 1.137 38 R CA 1.653 57.730 56.100 -0.037 0.000 0.943 38 R CB -0.320 29.957 30.300 -0.038 0.000 0.850 38 R HN 0.300 nan 8.270 nan 0.000 0.433 39 I N -0.067 120.482 120.570 -0.034 0.000 2.252 39 I HA -0.246 3.924 4.170 0.000 0.000 0.245 39 I C 2.565 178.668 176.117 -0.023 0.000 1.102 39 I CA 1.178 62.459 61.300 -0.030 0.000 1.385 39 I CB -0.354 37.622 38.000 -0.041 0.000 1.064 39 I HN 0.173 nan 8.210 nan 0.000 0.414 40 R N 1.083 121.569 120.500 -0.024 0.000 2.103 40 R HA -0.166 4.174 4.340 0.000 0.000 0.234 40 R C 2.511 178.803 176.300 -0.013 0.000 1.132 40 R CA 1.925 58.017 56.100 -0.014 0.000 0.925 40 R CB -1.158 29.132 30.300 -0.017 0.000 0.842 40 R HN 0.473 nan 8.270 nan 0.000 0.430 41 G N 0.924 109.710 108.800 -0.023 0.000 2.597 41 G HA2 -0.313 3.647 3.960 0.000 0.000 0.222 41 G HA3 -0.313 3.647 3.960 0.000 0.000 0.222 41 G C 1.339 176.230 174.900 -0.016 0.000 1.135 41 G CA 1.239 46.324 45.100 -0.025 0.000 0.759 41 G HN 0.162 nan 8.290 nan 0.000 0.595 42 L N -0.114 121.102 121.223 -0.012 0.000 2.013 42 L HA 0.050 4.390 4.340 0.000 0.000 0.204 42 L C 2.908 179.781 176.870 0.005 0.000 1.081 42 L CA 1.053 55.889 54.840 -0.006 0.000 0.751 42 L CB -0.702 41.352 42.059 -0.009 0.000 0.901 42 L HN 0.363 nan 8.230 nan 0.000 0.440 43 L N -1.092 120.135 121.223 0.006 0.000 2.064 43 L HA -0.247 4.093 4.340 0.000 0.000 0.216 43 L C 2.075 178.970 176.870 0.041 0.000 1.077 43 L CA 1.850 56.701 54.840 0.017 0.000 0.766 43 L CB -1.215 40.850 42.059 0.010 0.000 0.890 43 L HN 0.227 nan 8.230 nan 0.000 0.435 44 E N 0.818 121.044 120.200 0.044 0.000 2.017 44 E HA -0.208 4.142 4.350 0.000 0.000 0.193 44 E C 2.158 178.813 176.600 0.091 0.000 0.997 44 E CA 1.867 58.317 56.400 0.083 0.000 0.804 44 E CB -0.286 29.447 29.700 0.054 0.000 0.757 44 E HN 0.586 nan 8.360 nan 0.000 0.448 45 K N 0.613 121.026 120.400 0.021 0.000 2.211 45 K HA -0.097 4.223 4.320 0.000 0.000 0.203 45 K C 1.987 178.614 176.600 0.044 0.000 1.050 45 K CA 0.581 56.868 56.287 0.001 0.000 0.945 45 K CB 0.063 32.546 32.500 -0.028 0.000 0.732 45 K HN 0.042 nan 8.250 nan 0.000 0.451 46 E N 0.885 121.110 120.200 0.043 0.000 2.026 46 E HA -0.179 4.171 4.350 0.000 0.000 0.206 46 E C 0.916 177.548 176.600 0.054 0.000 1.028 46 E CA 1.481 57.904 56.400 0.038 0.000 0.845 46 E CB -0.060 29.657 29.700 0.028 0.000 0.772 46 E HN 0.165 nan 8.360 nan 0.000 0.462 47 L N 0.235 121.500 121.223 0.071 0.000 3.141 47 L HA 0.147 4.487 4.340 0.000 0.000 0.263 47 L C 0.805 177.733 176.870 0.096 0.000 1.312 47 L CA -0.179 54.700 54.840 0.065 0.000 1.012 47 L CB 0.057 42.135 42.059 0.032 0.000 1.408 47 L HN 0.034 nan 8.230 nan 0.000 0.559 48 Y N 1.147 121.441 120.300 -0.010 0.000 2.365 48 Y HA -0.305 4.245 4.550 0.000 0.000 0.287 48 Y C 2.567 178.454 175.900 -0.023 0.000 1.162 48 Y CA 1.601 59.691 58.100 -0.017 0.000 1.260 48 Y CB 0.105 38.552 38.460 -0.021 0.000 0.976 48 Y HN 0.512 nan 8.280 nan 0.000 0.548 49 S N -0.819 114.900 115.700 0.032 0.000 2.481 49 S HA -0.088 4.382 4.470 0.000 0.000 0.231 49 S C 2.265 176.823 174.600 -0.070 0.000 0.996 49 S CA 0.510 58.692 58.200 -0.031 0.000 0.942 49 S CB -0.772 62.436 63.200 0.014 0.000 0.768 49 S HN 0.436 nan 8.310 nan 0.000 0.520 50 A N 1.966 124.750 122.820 -0.060 0.000 1.948 50 A HA 0.308 4.628 4.320 0.000 0.000 0.220 50 A C 1.928 179.457 177.584 -0.091 0.000 1.177 50 A CA 1.333 53.336 52.037 -0.057 0.000 0.636 50 A CB -1.460 17.517 19.000 -0.037 0.000 0.815 50 A HN 1.703 nan 8.150 nan 0.000 0.449 51 G N -1.032 107.668 108.800 -0.167 0.000 2.207 51 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 51 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 51 G C 0.104 174.909 174.900 -0.159 0.000 1.053 51 G CA -0.010 44.977 45.100 -0.188 0.000 0.764 51 G HN 1.434 nan 8.290 nan 0.000 0.495 52 L N -2.489 118.630 121.223 -0.173 0.000 2.472 52 L HA 0.603 4.943 4.340 0.000 0.000 0.273 52 L C 1.172 177.982 176.870 -0.101 0.000 1.254 52 L CA 0.726 55.509 54.840 -0.096 0.000 0.823 52 L CB 0.659 42.679 42.059 -0.064 0.000 1.096 52 L HN 0.976 nan 8.230 nan 0.000 0.521 53 A N 0.784 123.582 122.820 -0.037 0.000 2.654 53 A HA 0.339 4.659 4.320 0.000 0.000 0.203 53 A C 0.467 178.043 177.584 -0.013 0.000 1.306 53 A CA -0.302 51.703 52.037 -0.052 0.000 1.041 53 A CB 0.260 19.223 19.000 -0.061 0.000 1.217 53 A HN 0.742 nan 8.150 nan 0.000 0.510 54 R N 0.145 120.679 120.500 0.056 0.000 2.983 54 R HA 0.355 4.695 4.340 0.000 0.000 0.290 54 R C -1.811 174.554 176.300 0.108 0.000 1.327 54 R CA -0.174 55.989 56.100 0.104 0.000 1.062 54 R CB 1.415 31.837 30.300 0.204 0.000 1.307 54 R HN 0.025 nan 8.270 nan 0.000 0.389 55 V N 4.037 123.991 119.914 0.065 0.000 2.162 55 V HA 0.122 4.242 4.120 0.000 0.000 0.255 55 V C -0.297 175.835 176.094 0.064 0.000 1.304 55 V CA -0.364 61.966 62.300 0.051 0.000 1.198 55 V CB 0.257 32.109 31.823 0.049 0.000 1.333 55 V HN 0.623 nan 8.190 nan 0.000 0.493 56 D N 3.755 124.185 120.400 0.050 0.000 2.372 56 D HA 0.507 5.147 4.640 0.000 0.000 0.243 56 D C -0.214 176.123 176.300 0.062 0.000 1.121 56 D CA 0.284 54.323 54.000 0.064 0.000 0.898 56 D CB 1.127 41.944 40.800 0.028 0.000 1.202 56 D HN 0.380 nan 8.370 nan 0.000 0.428 57 I N 0.882 121.518 120.570 0.110 0.000 2.534 57 I HA 0.195 4.365 4.170 0.000 0.000 0.288 57 I C -0.407 175.804 176.117 0.156 0.000 1.077 57 I CA -0.566 60.805 61.300 0.119 0.000 1.051 57 I CB 1.957 40.056 38.000 0.164 0.000 1.234 57 I HN 0.213 nan 8.210 nan 0.000 0.425 58 E N 5.950 126.211 120.200 0.101 0.000 3.167 58 E HA 0.261 4.611 4.350 0.000 0.000 0.212 58 E C -0.543 176.108 176.600 0.085 0.000 1.143 58 E CA -0.473 55.997 56.400 0.116 0.000 1.002 58 E CB 0.743 30.487 29.700 0.074 0.000 1.315 58 E HN 0.404 nan 8.360 nan 0.000 0.422 59 R N 1.427 121.984 120.500 0.096 0.000 4.113 59 R HA 0.160 4.500 4.340 0.000 0.000 0.179 59 R C 0.419 176.755 176.300 0.059 0.000 1.781 59 R CA -0.199 55.876 56.100 -0.042 0.000 1.402 59 R CB -0.247 29.808 30.300 -0.407 0.000 1.375 59 R HN 0.239 nan 8.270 nan 0.000 0.786 60 A N 1.515 124.371 122.820 0.061 0.000 2.492 60 A HA 0.239 4.559 4.320 0.000 0.000 0.236 60 A C 0.726 178.345 177.584 0.058 0.000 1.078 60 A CA -0.074 52.011 52.037 0.080 0.000 0.773 60 A CB 0.198 19.229 19.000 0.052 0.000 1.023 60 A HN 0.694 nan 8.150 nan 0.000 0.504 61 A N 2.620 125.491 122.820 0.085 0.000 2.509 61 A HA 0.300 4.620 4.320 0.000 0.000 0.282 61 A C 0.573 178.171 177.584 0.023 0.000 1.159 61 A CA 0.809 52.886 52.037 0.067 0.000 0.863 61 A CB -0.864 18.186 19.000 0.082 0.000 1.029 61 A HN 1.129 nan 8.150 nan 0.000 0.542 62 D N 0.866 121.262 120.400 -0.007 0.000 3.039 62 D HA -0.166 4.474 4.640 0.000 0.000 0.222 62 D C -0.363 175.922 176.300 -0.026 0.000 1.179 62 D CA 1.500 55.484 54.000 -0.028 0.000 0.880 62 D CB -1.366 39.423 40.800 -0.018 0.000 1.115 62 D HN 0.742 nan 8.370 nan 0.000 0.416 63 N N 0.277 118.966 118.700 -0.019 0.000 2.664 63 N HA 0.166 4.906 4.740 0.000 0.000 0.287 63 N C 0.119 175.618 175.510 -0.018 0.000 1.869 63 N CA -0.211 52.830 53.050 -0.016 0.000 0.832 63 N CB 1.258 39.745 38.487 -0.001 0.000 1.293 63 N HN -0.057 nan 8.380 nan 0.000 0.498 64 V N 0.555 120.443 119.914 -0.043 0.000 3.230 64 V HA 0.101 4.221 4.120 0.000 0.000 0.302 64 V C 1.397 177.474 176.094 -0.028 0.000 1.158 64 V CA 0.872 63.141 62.300 -0.051 0.000 1.279 64 V CB 0.831 32.594 31.823 -0.101 0.000 0.983 64 V HN 0.535 nan 8.190 nan 0.000 0.506 65 A N 1.896 124.706 122.820 -0.017 0.000 1.922 65 A HA 0.638 4.958 4.320 0.000 0.000 0.192 65 A C 0.382 177.957 177.584 -0.014 0.000 2.007 65 A CA 0.650 52.682 52.037 -0.009 0.000 1.054 65 A CB 0.199 19.203 19.000 0.008 0.000 1.106 65 A HN 1.428 nan 8.150 nan 0.000 0.639 66 V N 0.153 120.067 119.914 -0.001 0.000 3.553 66 V HA -0.122 3.998 4.120 0.000 0.000 0.508 66 V C -0.429 175.649 176.094 -0.026 0.000 0.682 66 V CA 1.010 63.308 62.300 -0.004 0.000 2.060 66 V CB -1.402 30.411 31.823 -0.016 0.000 2.485 66 V HN 0.895 nan 8.190 nan 0.000 0.510 67 T N 3.740 118.267 114.554 -0.044 0.000 3.477 67 T HA 0.382 4.732 4.350 0.000 0.000 0.277 67 T C -0.385 174.201 174.700 -0.189 0.000 1.090 67 T CA -0.335 61.700 62.100 -0.108 0.000 1.635 67 T CB 0.867 69.667 68.868 -0.114 0.000 0.817 67 T HN 0.753 nan 8.240 nan 0.000 0.609 68 V N 2.960 122.796 119.914 -0.130 0.000 2.843 68 V HA 0.182 4.302 4.120 0.000 0.000 0.305 68 V C 0.614 176.593 176.094 -0.192 0.000 1.065 68 V CA -0.358 61.874 62.300 -0.112 0.000 1.116 68 V CB 0.261 32.063 31.823 -0.035 0.000 0.968 68 V HN 0.664 nan 8.190 nan 0.000 0.487 69 H N 2.108 121.172 119.070 -0.010 0.000 2.467 69 H HA 0.631 5.187 4.556 0.000 0.000 0.331 69 H C -0.512 174.797 175.328 -0.032 0.000 1.120 69 H CA -0.253 55.784 56.048 -0.018 0.000 1.270 69 H CB 1.938 31.687 29.762 -0.021 0.000 1.466 69 H HN 0.424 nan 8.280 nan 0.000 0.504 70 V N 1.342 121.308 119.914 0.087 0.000 2.962 70 V HA 0.354 4.474 4.120 0.000 0.000 0.313 70 V C 1.023 177.122 176.094 0.007 0.000 1.099 70 V CA -0.497 61.815 62.300 0.020 0.000 0.971 70 V CB 1.593 33.414 31.823 -0.003 0.000 1.028 70 V HN 0.932 nan 8.190 nan 0.000 0.430 71 A N 2.473 125.277 122.820 -0.028 0.000 1.823 71 A HA 0.002 4.322 4.320 0.000 0.000 0.214 71 A C 1.069 178.642 177.584 -0.018 0.000 1.227 71 A CA 1.109 53.126 52.037 -0.033 0.000 0.616 71 A CB -0.501 18.465 19.000 -0.057 0.000 0.874 71 A HN 0.711 nan 8.150 nan 0.000 0.455 72 K N 1.161 121.549 120.400 -0.021 0.000 2.491 72 K HA 0.067 4.387 4.320 0.000 0.000 0.279 72 K C -1.875 174.723 176.600 -0.004 0.000 1.026 72 K CA -1.020 55.260 56.287 -0.012 0.000 1.070 72 K CB 0.091 32.583 32.500 -0.013 0.000 0.887 72 K HN 0.372 nan 8.250 nan 0.000 0.481 73 P HA -0.162 nan 4.420 nan 0.000 0.212 73 P C 1.001 178.303 177.300 0.004 0.000 1.180 73 P CA 0.911 64.014 63.100 0.006 0.000 0.770 73 P CB 0.075 31.779 31.700 0.005 0.000 0.568 74 G N -1.250 107.551 108.800 0.003 0.000 2.848 74 G HA2 0.037 3.997 3.960 0.000 0.000 0.208 74 G HA3 0.037 3.997 3.960 0.000 0.000 0.208 74 G C 1.556 176.455 174.900 -0.001 0.000 1.152 74 G CA 0.074 45.174 45.100 0.001 0.000 0.789 74 G HN 0.182 nan 8.290 nan 0.000 0.531 75 V N 0.892 120.806 119.914 -0.001 0.000 2.332 75 V HA -0.222 3.898 4.120 0.000 0.000 0.248 75 V C 2.950 179.042 176.094 -0.003 0.000 1.055 75 V CA 1.660 63.959 62.300 -0.002 0.000 1.038 75 V CB -0.638 31.184 31.823 -0.003 0.000 0.651 75 V HN 0.282 nan 8.190 nan 0.000 0.450 76 V N 0.253 120.164 119.914 -0.005 0.000 2.332 76 V HA -0.258 3.862 4.120 0.000 0.000 0.248 76 V C 2.316 178.407 176.094 -0.005 0.000 1.055 76 V CA 1.713 64.010 62.300 -0.006 0.000 1.038 76 V CB -0.789 31.029 31.823 -0.008 0.000 0.651 76 V HN 0.436 nan 8.190 nan 0.000 0.450 77 I N 0.362 120.930 120.570 -0.005 0.000 2.657 77 I HA 0.044 4.214 4.170 0.000 0.000 0.261 77 I C 1.272 177.387 176.117 -0.003 0.000 1.212 77 I CA 1.553 62.850 61.300 -0.005 0.000 1.453 77 I CB -2.134 35.863 38.000 -0.005 0.000 1.092 77 I HN 0.562 nan 8.210 nan 0.000 0.452 78 G N 1.742 110.540 108.800 -0.002 0.000 2.483 78 G HA2 -0.180 3.780 3.960 0.000 0.000 0.521 78 G HA3 -0.180 3.780 3.960 0.000 0.000 0.521 78 G C 0.405 175.305 174.900 -0.001 0.000 1.278 78 G CA -0.264 44.835 45.100 -0.001 0.000 0.965 78 G HN 0.427 nan 8.290 nan 0.000 0.504 79 R N 0.449 120.949 120.500 -0.000 0.000 3.385 79 R HA 0.461 4.801 4.340 0.000 0.000 0.236 79 R C 1.324 177.624 176.300 -0.000 0.000 1.663 79 R CA 1.049 57.150 56.100 0.000 0.000 1.444 79 R CB -0.419 29.881 30.300 0.001 0.000 1.218 79 R HN 2.236 nan 8.270 nan 0.000 0.575 80 G N -0.967 107.833 108.800 -0.000 0.000 3.505 80 G HA2 0.025 3.985 3.960 0.000 0.000 0.210 80 G HA3 0.025 3.985 3.960 0.000 0.000 0.210 80 G C 0.334 175.233 174.900 -0.001 0.000 1.047 80 G CA -0.404 44.695 45.100 -0.001 0.000 0.884 80 G HN 0.862 nan 8.290 nan 0.000 0.434 81 G N 0.182 108.980 108.800 -0.002 0.000 2.273 81 G HA2 0.491 4.451 3.960 0.000 0.000 0.208 81 G HA3 0.491 4.451 3.960 0.000 0.000 0.208 81 G C -0.260 174.638 174.900 -0.003 0.000 1.779 81 G CA 0.701 45.800 45.100 -0.003 0.000 1.173 81 G HN 0.557 nan 8.290 nan 0.000 0.616 82 E N 1.082 121.281 120.200 -0.003 0.000 3.312 82 E HA 0.267 4.617 4.350 0.000 0.000 0.178 82 E C 2.088 178.686 176.600 -0.003 0.000 1.204 82 E CA -0.040 56.359 56.400 -0.003 0.000 1.335 82 E CB -0.019 29.680 29.700 -0.002 0.000 1.680 82 E HN 0.283 nan 8.360 nan 0.000 0.503 83 R N 1.246 121.744 120.500 -0.003 0.000 2.200 83 R HA -0.031 4.309 4.340 0.000 0.000 0.234 83 R C 2.227 178.524 176.300 -0.005 0.000 1.127 83 R CA 0.918 57.017 56.100 -0.003 0.000 0.989 83 R CB -0.361 29.938 30.300 -0.001 0.000 0.869 83 R HN 0.336 nan 8.270 nan 0.000 0.459 84 I N 0.546 121.113 120.570 -0.005 0.000 2.145 84 I HA -0.364 3.806 4.170 0.000 0.000 0.244 84 I C 2.293 178.405 176.117 -0.008 0.000 1.075 84 I CA 1.712 63.007 61.300 -0.008 0.000 1.332 84 I CB -0.096 37.899 38.000 -0.008 0.000 1.033 84 I HN 0.144 nan 8.210 nan 0.000 0.410 85 R N 0.579 121.075 120.500 -0.007 0.000 2.062 85 R HA -0.080 4.260 4.340 0.000 0.000 0.229 85 R C 2.070 178.366 176.300 -0.008 0.000 1.128 85 R CA 2.026 58.121 56.100 -0.008 0.000 0.960 85 R CB -1.027 29.270 30.300 -0.006 0.000 0.855 85 R HN 0.350 nan 8.270 nan 0.000 0.432 86 V N 1.279 121.189 119.914 -0.006 0.000 2.370 86 V HA -0.304 3.816 4.120 0.000 0.000 0.252 86 V C 2.285 178.375 176.094 -0.008 0.000 1.068 86 V CA 2.068 64.364 62.300 -0.006 0.000 1.061 86 V CB -0.565 31.255 31.823 -0.004 0.000 0.656 86 V HN 0.290 nan 8.190 nan 0.000 0.455 87 L N -0.527 120.691 121.223 -0.008 0.000 2.056 87 L HA -0.146 4.194 4.340 0.000 0.000 0.207 87 L C 2.653 179.515 176.870 -0.013 0.000 1.078 87 L CA 1.789 56.623 54.840 -0.010 0.000 0.749 87 L CB -0.626 41.427 42.059 -0.010 0.000 0.901 87 L HN 0.202 nan 8.230 nan 0.000 0.433 88 R N 0.234 120.726 120.500 -0.013 0.000 2.285 88 R HA -0.167 4.173 4.340 0.000 0.000 0.213 88 R C 1.878 178.169 176.300 -0.015 0.000 1.068 88 R CA 1.111 57.202 56.100 -0.016 0.000 1.004 88 R CB 0.121 30.413 30.300 -0.014 0.000 0.873 88 R HN 0.422 nan 8.270 nan 0.000 0.467 89 E N -0.519 119.673 120.200 -0.013 0.000 2.514 89 E HA -0.058 4.292 4.350 0.000 0.000 0.215 89 E C 1.267 177.859 176.600 -0.013 0.000 0.946 89 E CA -0.177 56.215 56.400 -0.013 0.000 1.038 89 E CB 0.301 29.995 29.700 -0.010 0.000 1.069 89 E HN 0.230 nan 8.360 nan 0.000 0.503 90 E N 1.727 121.920 120.200 -0.012 0.000 2.008 90 E HA -0.172 4.178 4.350 0.000 0.000 0.191 90 E C 2.337 178.928 176.600 -0.015 0.000 0.986 90 E CA 1.215 57.608 56.400 -0.012 0.000 0.807 90 E CB -0.360 29.334 29.700 -0.010 0.000 0.766 90 E HN 0.446 nan 8.360 nan 0.000 0.450 91 L N -0.712 120.500 121.223 -0.018 0.000 2.263 91 L HA -0.064 4.276 4.340 0.000 0.000 0.216 91 L C 2.350 179.205 176.870 -0.026 0.000 1.111 91 L CA 1.762 56.587 54.840 -0.024 0.000 0.773 91 L CB -0.661 41.380 42.059 -0.029 0.000 0.906 91 L HN 0.064 nan 8.230 nan 0.000 0.439 92 A N 0.536 123.342 122.820 -0.023 0.000 1.930 92 A HA -0.108 4.212 4.320 0.000 0.000 0.217 92 A C 2.328 179.900 177.584 -0.020 0.000 1.175 92 A CA 1.225 53.248 52.037 -0.023 0.000 0.627 92 A CB -0.333 18.655 19.000 -0.020 0.000 0.815 92 A HN 0.375 nan 8.150 nan 0.000 0.443 93 K N -0.337 120.053 120.400 -0.017 0.000 2.032 93 K HA -0.121 4.199 4.320 0.000 0.000 0.209 93 K C 1.976 178.567 176.600 -0.015 0.000 1.048 93 K CA 1.421 57.700 56.287 -0.014 0.000 0.927 93 K CB -0.725 31.768 32.500 -0.012 0.000 0.712 93 K HN 0.568 nan 8.250 nan 0.000 0.441 94 L N 0.934 122.147 121.223 -0.017 0.000 2.044 94 L HA -0.091 4.249 4.340 0.000 0.000 0.205 94 L C 0.369 177.227 176.870 -0.020 0.000 1.075 94 L CA 1.346 56.176 54.840 -0.016 0.000 0.747 94 L CB 0.107 42.154 42.059 -0.019 0.000 0.903 94 L HN 0.251 nan 8.230 nan 0.000 0.435 95 T N -3.066 111.471 114.554 -0.027 0.000 3.176 95 T HA 0.380 4.730 4.350 0.000 0.000 0.337 95 T C 0.130 174.807 174.700 -0.037 0.000 0.957 95 T CA -0.241 61.838 62.100 -0.035 0.000 1.092 95 T CB 0.877 69.717 68.868 -0.048 0.000 1.018 95 T HN 0.148 nan 8.240 nan 0.000 0.473 96 G N 2.574 111.355 108.800 -0.032 0.000 3.581 96 G HA2 0.209 4.169 3.960 0.000 0.000 0.255 96 G HA3 0.209 4.169 3.960 0.000 0.000 0.255 96 G C 0.893 175.773 174.900 -0.034 0.000 1.121 96 G CA -0.751 44.331 45.100 -0.030 0.000 1.739 96 G HN 0.569 nan 8.290 nan 0.000 0.646 97 K N 1.150 121.525 120.400 -0.042 0.000 2.630 97 K HA 0.017 4.337 4.320 0.000 0.000 0.204 97 K C 0.492 177.068 176.600 -0.040 0.000 1.024 97 K CA -0.500 55.759 56.287 -0.047 0.000 1.157 97 K CB -0.325 32.136 32.500 -0.065 0.000 0.899 97 K HN 0.350 nan 8.250 nan 0.000 0.501 98 N N 0.883 119.563 118.700 -0.032 0.000 2.537 98 N HA -0.176 4.564 4.740 0.000 0.000 0.286 98 N C -1.217 174.276 175.510 -0.029 0.000 1.245 98 N CA 0.535 53.569 53.050 -0.026 0.000 0.704 98 N CB -0.652 37.823 38.487 -0.021 0.000 0.910 98 N HN 0.136 nan 8.380 nan 0.000 0.542 99 V N 1.026 120.922 119.914 -0.030 0.000 2.482 99 V HA 0.767 4.887 4.120 0.000 0.000 0.295 99 V C 0.419 176.497 176.094 -0.025 0.000 1.026 99 V CA -0.239 62.042 62.300 -0.032 0.000 0.856 99 V CB 1.539 33.334 31.823 -0.046 0.000 1.001 99 V HN 0.594 nan 8.190 nan 0.000 0.424 100 A N 6.179 128.987 122.820 -0.020 0.000 2.507 100 A HA 0.519 4.839 4.320 0.000 0.000 0.235 100 A C -0.273 177.299 177.584 -0.020 0.000 1.070 100 A CA 0.020 52.047 52.037 -0.016 0.000 0.768 100 A CB 0.294 19.288 19.000 -0.011 0.000 1.011 100 A HN 1.386 nan 8.150 nan 0.000 0.502 101 L N 2.805 124.017 121.223 -0.019 0.000 2.318 101 L HA 0.388 4.728 4.340 0.000 0.000 0.277 101 L C -0.989 175.866 176.870 -0.024 0.000 1.008 101 L CA -0.518 54.309 54.840 -0.022 0.000 0.846 101 L CB 0.617 42.664 42.059 -0.020 0.000 1.220 101 L HN 0.734 nan 8.230 nan 0.000 0.423 102 N N 4.315 122.997 118.700 -0.031 0.000 2.321 102 N HA 0.668 5.408 4.740 0.000 0.000 0.299 102 N C -1.209 174.264 175.510 -0.062 0.000 1.048 102 N CA -0.405 52.621 53.050 -0.040 0.000 0.836 102 N CB 2.764 41.228 38.487 -0.039 0.000 1.269 102 N HN 0.246 nan 8.380 nan 0.000 0.486 103 V N 0.793 120.667 119.914 -0.067 0.000 3.049 103 V HA 0.470 4.590 4.120 0.000 0.000 0.309 103 V C -0.596 175.441 176.094 -0.095 0.000 1.148 103 V CA -0.815 61.432 62.300 -0.088 0.000 0.990 103 V CB 2.543 34.335 31.823 -0.052 0.000 1.039 103 V HN 0.532 nan 8.190 nan 0.000 0.430 104 Q N 0.762 120.485 119.800 -0.130 0.000 2.687 104 Q HA 0.573 4.913 4.340 0.000 0.000 0.305 104 Q C -0.704 175.335 176.000 0.065 0.000 1.006 104 Q CA -0.718 55.059 55.803 -0.043 0.000 0.763 104 Q CB 3.014 31.699 28.738 -0.089 0.000 1.506 104 Q HN 0.862 nan 8.270 nan 0.000 0.459 105 E N -0.274 120.012 120.200 0.144 0.000 2.961 105 E HA 0.580 4.930 4.350 0.000 0.000 0.254 105 E C -1.057 175.631 176.600 0.146 0.000 1.192 105 E CA -0.625 55.841 56.400 0.110 0.000 1.069 105 E CB 1.405 31.138 29.700 0.055 0.000 1.338 105 E HN 0.208 nan 8.360 nan 0.000 0.596 106 V N 2.560 122.500 119.914 0.043 0.000 2.516 106 V HA 0.094 4.214 4.120 0.000 0.000 0.271 106 V C -0.695 175.379 176.094 -0.034 0.000 0.992 106 V CA -0.693 61.595 62.300 -0.021 0.000 0.857 106 V CB 0.960 32.769 31.823 -0.024 0.000 1.047 106 V HN 0.595 nan 8.190 nan 0.000 0.455 107 Q N 2.925 122.700 119.800 -0.042 0.000 2.354 107 Q HA 0.418 4.758 4.340 0.000 0.000 0.244 107 Q C 0.465 176.440 176.000 -0.041 0.000 0.969 107 Q CA -0.335 55.449 55.803 -0.032 0.000 0.885 107 Q CB 0.754 29.477 28.738 -0.025 0.000 1.241 107 Q HN 0.541 nan 8.270 nan 0.000 0.461 108 N N 1.746 120.430 118.700 -0.027 0.000 2.663 108 N HA -0.108 4.632 4.740 0.000 0.000 0.263 108 N C -1.930 173.563 175.510 -0.029 0.000 1.109 108 N CA 0.647 53.682 53.050 -0.024 0.000 0.701 108 N CB -0.112 38.360 38.487 -0.025 0.000 0.879 108 N HN 0.703 nan 8.380 nan 0.000 0.550 109 P HA -0.132 nan 4.420 nan 0.000 0.219 109 P C 1.214 178.502 177.300 -0.020 0.000 1.150 109 P CA 1.078 64.160 63.100 -0.030 0.000 0.814 109 P CB 0.157 31.840 31.700 -0.028 0.000 0.787 110 N N 0.124 118.819 118.700 -0.010 0.000 2.192 110 N HA -0.120 4.620 4.740 0.000 0.000 0.188 110 N C 1.370 176.884 175.510 0.006 0.000 1.013 110 N CA 0.996 54.047 53.050 0.002 0.000 0.863 110 N CB -0.683 37.809 38.487 0.008 0.000 0.990 110 N HN 0.138 nan 8.380 nan 0.000 0.430 111 L N -0.641 120.580 121.223 -0.003 0.000 2.872 111 L HA 0.310 4.650 4.340 0.000 0.000 0.245 111 L C -0.409 176.447 176.870 -0.022 0.000 1.211 111 L CA -0.157 54.682 54.840 -0.003 0.000 1.013 111 L CB 0.402 42.459 42.059 -0.005 0.000 1.326 111 L HN -0.041 nan 8.230 nan 0.000 0.525 112 S N 0.208 115.893 115.700 -0.026 0.000 2.406 112 S HA 0.379 4.849 4.470 0.000 0.000 0.224 112 S C 1.102 175.684 174.600 -0.030 0.000 1.426 112 S CA -0.296 57.879 58.200 -0.042 0.000 1.179 112 S CB 1.655 64.820 63.200 -0.058 0.000 1.042 112 S HN 0.311 nan 8.310 nan 0.000 0.479 113 A N 4.654 127.470 122.820 -0.007 0.000 1.940 113 A HA 0.020 4.340 4.320 0.000 0.000 0.219 113 A C -0.636 176.944 177.584 -0.007 0.000 1.176 113 A CA 1.449 53.517 52.037 0.051 0.000 0.631 113 A CB -1.521 17.562 19.000 0.138 0.000 0.814 113 A HN 0.498 nan 8.150 nan 0.000 0.446 114 P HA -0.114 nan 4.420 nan 0.000 0.221 114 P C 1.392 178.597 177.300 -0.158 0.000 1.145 114 P CA 0.807 63.782 63.100 -0.209 0.000 0.795 114 P CB 0.042 31.639 31.700 -0.171 0.000 0.775 115 L N -1.822 119.333 121.223 -0.113 0.000 2.316 115 L HA 0.002 4.342 4.340 0.000 0.000 0.207 115 L C 1.964 178.778 176.870 -0.093 0.000 1.070 115 L CA 0.556 55.325 54.840 -0.119 0.000 0.820 115 L CB -0.121 41.883 42.059 -0.092 0.000 0.992 115 L HN -0.228 nan 8.230 nan 0.000 0.466 116 V N 0.057 119.941 119.914 -0.050 0.000 2.453 116 V HA -0.187 3.933 4.120 0.000 0.000 0.247 116 V C 2.700 178.783 176.094 -0.018 0.000 1.048 116 V CA 1.486 63.770 62.300 -0.026 0.000 1.049 116 V CB -0.859 30.965 31.823 0.002 0.000 0.672 116 V HN 0.497 nan 8.190 nan 0.000 0.457 117 A N -0.370 122.456 122.820 0.011 0.000 2.024 117 A HA -0.299 4.021 4.320 0.000 0.000 0.220 117 A C 2.185 179.753 177.584 -0.026 0.000 1.164 117 A CA 1.949 54.015 52.037 0.049 0.000 0.643 117 A CB -0.432 18.649 19.000 0.135 0.000 0.806 117 A HN 0.667 nan 8.150 nan 0.000 0.451 118 Q N -0.880 118.870 119.800 -0.082 0.000 2.050 118 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 118 Q C 2.342 178.282 176.000 -0.100 0.000 0.980 118 Q CA 1.499 57.234 55.803 -0.114 0.000 0.840 118 Q CB -0.321 28.262 28.738 -0.258 0.000 0.898 118 Q HN 0.745 nan 8.270 nan 0.000 0.424 119 R N 0.916 121.353 120.500 -0.104 0.000 2.119 119 R HA -0.209 4.131 4.340 0.000 0.000 0.246 119 R C 2.048 178.252 176.300 -0.161 0.000 1.146 119 R CA 1.757 57.783 56.100 -0.122 0.000 0.962 119 R CB -0.361 29.893 30.300 -0.077 0.000 0.863 119 R HN 0.139 nan 8.270 nan 0.000 0.442 120 V N 1.182 121.034 119.914 -0.104 0.000 2.220 120 V HA -0.275 3.845 4.120 0.000 0.000 0.246 120 V C 2.627 178.638 176.094 -0.138 0.000 1.049 120 V CA 2.115 64.355 62.300 -0.100 0.000 1.003 120 V CB -1.138 30.660 31.823 -0.042 0.000 0.634 120 V HN 0.599 nan 8.190 nan 0.000 0.444 121 A N -0.221 122.537 122.820 -0.104 0.000 1.948 121 A HA -0.296 4.024 4.320 0.000 0.000 0.220 121 A C 2.123 179.617 177.584 -0.150 0.000 1.177 121 A CA 2.195 54.171 52.037 -0.101 0.000 0.636 121 A CB -0.600 18.378 19.000 -0.036 0.000 0.815 121 A HN 0.705 nan 8.150 nan 0.000 0.449 122 E N -0.432 119.646 120.200 -0.204 0.000 2.204 122 E HA -0.186 4.164 4.350 0.000 0.000 0.194 122 E C 1.862 178.035 176.600 -0.712 0.000 0.989 122 E CA 1.150 57.358 56.400 -0.320 0.000 0.824 122 E CB -0.160 29.367 29.700 -0.289 0.000 0.756 122 E HN 0.778 nan 8.360 nan 0.000 0.477 123 Q N -0.027 119.324 119.800 -0.748 0.000 2.444 123 Q HA 0.077 4.417 4.340 0.000 0.000 0.206 123 Q C 1.129 176.973 176.000 -0.260 0.000 0.948 123 Q CA 0.455 55.688 55.803 -0.949 0.000 0.946 123 Q CB 0.340 28.810 28.738 -0.447 0.000 1.027 123 Q HN 0.358 nan 8.270 nan 0.000 0.513 124 I N -1.032 119.420 120.570 -0.197 0.000 4.009 124 I HA 0.086 4.256 4.170 0.000 0.000 0.331 124 I C 1.207 177.274 176.117 -0.084 0.000 1.462 124 I CA 0.059 61.300 61.300 -0.099 0.000 1.117 124 I CB 0.362 38.292 38.000 -0.116 0.000 1.091 124 I HN 0.067 nan 8.210 nan 0.000 0.410 125 E N 1.698 121.870 120.200 -0.046 0.000 2.102 125 E HA 0.087 4.437 4.350 0.000 0.000 0.190 125 E C 0.512 177.147 176.600 0.058 0.000 0.971 125 E CA 0.703 57.101 56.400 -0.003 0.000 0.821 125 E CB 0.391 30.097 29.700 0.010 0.000 0.777 125 E HN 0.268 nan 8.360 nan 0.000 0.460 126 R N 0.178 120.779 120.500 0.168 0.000 2.648 126 R HA 0.237 4.577 4.340 0.000 0.000 0.341 126 R C -1.382 175.042 176.300 0.206 0.000 1.154 126 R CA -0.242 55.952 56.100 0.157 0.000 1.228 126 R CB 0.449 30.832 30.300 0.138 0.000 1.311 126 R HN 0.020 nan 8.270 nan 0.000 0.659 127 R N -0.493 120.148 120.500 0.235 0.000 1.270 127 R HA -0.222 4.118 4.340 0.000 0.000 0.409 127 R C -0.874 175.634 176.300 0.346 0.000 1.343 127 R CA 0.680 56.928 56.100 0.248 0.000 1.285 127 R CB -0.741 29.644 30.300 0.143 0.000 3.625 127 R HN 0.117 nan 8.270 nan 0.000 0.485 128 F N 0.200 120.172 119.950 0.037 0.000 3.233 128 F HA 0.723 5.250 4.527 0.000 0.000 0.324 128 F C 0.736 176.558 175.800 0.036 0.000 1.443 128 F CA 0.022 58.040 58.000 0.030 0.000 1.043 128 F CB 0.054 39.068 39.000 0.023 0.000 1.662 128 F HN 0.677 nan 8.300 nan 0.000 0.447 129 A N 0.243 123.229 122.820 0.277 0.000 2.406 129 A HA 0.515 4.835 4.320 0.000 0.000 0.243 129 A C 0.141 177.808 177.584 0.139 0.000 1.082 129 A CA 0.121 52.249 52.037 0.152 0.000 0.786 129 A CB 0.127 19.207 19.000 0.133 0.000 1.029 129 A HN 0.463 nan 8.150 nan 0.000 0.495 130 V N 1.440 121.413 119.914 0.098 0.000 4.213 130 V HA 0.085 4.205 4.120 0.000 0.000 0.179 130 V C 2.224 178.357 176.094 0.066 0.000 1.148 130 V CA 0.467 62.819 62.300 0.088 0.000 1.346 130 V CB -1.141 30.729 31.823 0.078 0.000 1.703 130 V HN 0.917 nan 8.190 nan 0.000 0.525 131 R N 0.461 120.991 120.500 0.050 0.000 2.062 131 R HA -0.013 4.327 4.340 0.000 0.000 0.231 131 R C 2.360 178.684 176.300 0.041 0.000 1.136 131 R CA 1.471 57.595 56.100 0.039 0.000 0.948 131 R CB -0.289 30.027 30.300 0.027 0.000 0.845 131 R HN 0.380 nan 8.270 nan 0.000 0.430 132 R N 0.448 120.972 120.500 0.040 0.000 2.189 132 R HA 0.034 4.374 4.340 0.000 0.000 0.218 132 R C 2.189 178.519 176.300 0.050 0.000 1.074 132 R CA 0.749 56.873 56.100 0.040 0.000 0.991 132 R CB -0.221 30.100 30.300 0.035 0.000 0.883 132 R HN 0.205 nan 8.270 nan 0.000 0.457 133 A N 1.617 124.473 122.820 0.060 0.000 2.042 133 A HA -0.198 4.122 4.320 0.000 0.000 0.222 133 A C 1.925 179.544 177.584 0.059 0.000 1.167 133 A CA 1.248 53.327 52.037 0.069 0.000 0.649 133 A CB -0.522 18.527 19.000 0.083 0.000 0.809 133 A HN 0.192 nan 8.150 nan 0.000 0.457 134 I N -0.664 119.940 120.570 0.055 0.000 2.034 134 I HA -0.303 3.867 4.170 0.000 0.000 0.228 134 I C 2.429 178.578 176.117 0.054 0.000 1.041 134 I CA 1.895 63.229 61.300 0.056 0.000 1.321 134 I CB -0.420 37.615 38.000 0.058 0.000 1.062 134 I HN 0.214 nan 8.210 nan 0.000 0.389 135 K N 0.336 120.768 120.400 0.052 0.000 2.280 135 K HA -0.180 4.140 4.320 0.000 0.000 0.202 135 K C 2.077 178.704 176.600 0.044 0.000 1.047 135 K CA 0.803 57.120 56.287 0.049 0.000 0.942 135 K CB -0.131 32.396 32.500 0.045 0.000 0.739 135 K HN 0.335 nan 8.250 nan 0.000 0.457 136 Q N -0.439 119.389 119.800 0.046 0.000 2.308 136 Q HA -0.126 4.214 4.340 0.000 0.000 0.209 136 Q C 0.687 176.714 176.000 0.045 0.000 0.985 136 Q CA 1.068 56.899 55.803 0.047 0.000 0.881 136 Q CB 0.146 28.918 28.738 0.057 0.000 0.917 136 Q HN 0.242 nan 8.270 nan 0.000 0.443 137 A N -0.637 122.209 122.820 0.043 0.000 2.812 137 A HA 0.401 4.721 4.320 0.000 0.000 0.294 137 A C 0.525 178.131 177.584 0.036 0.000 1.014 137 A CA -0.276 51.783 52.037 0.037 0.000 1.024 137 A CB 0.630 19.649 19.000 0.032 0.000 1.162 137 A HN 0.060 nan 8.150 nan 0.000 0.511 138 V N -0.972 118.964 119.914 0.038 0.000 3.400 138 V HA 0.015 4.135 4.120 0.000 0.000 0.281 138 V C 1.597 177.713 176.094 0.035 0.000 1.617 138 V CA 0.155 62.479 62.300 0.039 0.000 1.044 138 V CB 0.336 32.187 31.823 0.047 0.000 0.858 138 V HN 0.495 nan 8.190 nan 0.000 0.425 139 Q N 1.141 120.961 119.800 0.033 0.000 2.089 139 Q HA 0.001 4.341 4.340 0.000 0.000 0.195 139 Q C 2.147 178.162 176.000 0.026 0.000 0.963 139 Q CA 1.102 56.923 55.803 0.029 0.000 0.834 139 Q CB -0.267 28.488 28.738 0.028 0.000 0.906 139 Q HN 0.563 nan 8.270 nan 0.000 0.452 140 R N 0.811 121.326 120.500 0.025 0.000 2.170 140 R HA -0.098 4.242 4.340 0.000 0.000 0.242 140 R C 2.378 178.692 176.300 0.023 0.000 1.145 140 R CA 1.004 57.117 56.100 0.022 0.000 0.984 140 R CB -1.031 29.280 30.300 0.020 0.000 0.869 140 R HN 0.018 nan 8.270 nan 0.000 0.455 141 V N 1.162 121.092 119.914 0.027 0.000 2.217 141 V HA -0.340 3.780 4.120 0.000 0.000 0.248 141 V C 2.176 178.288 176.094 0.030 0.000 1.050 141 V CA 2.312 64.630 62.300 0.031 0.000 1.007 141 V CB -0.481 31.362 31.823 0.033 0.000 0.639 141 V HN 0.310 nan 8.190 nan 0.000 0.452 142 M N 0.017 119.633 119.600 0.026 0.000 2.460 142 M HA -0.099 4.381 4.480 0.000 0.000 0.263 142 M C 1.947 178.259 176.300 0.020 0.000 1.071 142 M CA 1.592 56.905 55.300 0.022 0.000 1.096 142 M CB -0.982 31.629 32.600 0.018 0.000 1.408 142 M HN 0.500 nan 8.290 nan 0.000 0.463 143 E N -0.368 119.844 120.200 0.020 0.000 2.233 143 E HA -0.183 4.167 4.350 0.000 0.000 0.199 143 E C 0.348 176.958 176.600 0.017 0.000 1.004 143 E CA 1.465 57.875 56.400 0.017 0.000 0.819 143 E CB -0.010 29.700 29.700 0.017 0.000 0.738 143 E HN 0.606 nan 8.360 nan 0.000 0.478 144 S N -1.959 113.753 115.700 0.020 0.000 2.902 144 S HA 0.527 4.997 4.470 0.000 0.000 0.250 144 S C 0.548 175.165 174.600 0.027 0.000 1.046 144 S CA -0.052 58.160 58.200 0.020 0.000 1.069 144 S CB 0.822 64.032 63.200 0.017 0.000 0.967 144 S HN 0.505 nan 8.310 nan 0.000 0.530 145 G N 1.977 110.794 108.800 0.028 0.000 3.298 145 G HA2 0.182 4.142 3.960 0.000 0.000 0.260 145 G HA3 0.182 4.142 3.960 0.000 0.000 0.260 145 G C 0.384 175.310 174.900 0.044 0.000 1.681 145 G CA 0.365 45.486 45.100 0.034 0.000 1.094 145 G HN 1.965 nan 8.290 nan 0.000 0.575 146 A N 0.092 122.956 122.820 0.073 0.000 2.136 146 A HA -0.019 4.301 4.320 0.000 0.000 0.274 146 A C 0.503 178.132 177.584 0.075 0.000 1.388 146 A CA 2.425 54.521 52.037 0.099 0.000 0.741 146 A CB -1.741 17.301 19.000 0.070 0.000 1.173 146 A HN 1.377 nan 8.150 nan 0.000 0.329 147 K N 0.380 120.814 120.400 0.058 0.000 2.453 147 K HA 0.375 4.695 4.320 0.000 0.000 0.280 147 K C 0.975 177.550 176.600 -0.042 0.000 1.045 147 K CA 1.140 57.386 56.287 -0.070 0.000 1.059 147 K CB 0.227 32.555 32.500 -0.287 0.000 0.901 147 K HN 2.158 nan 8.250 nan 0.000 0.475 148 G N 1.196 109.973 108.800 -0.038 0.000 2.650 148 G HA2 0.119 4.079 3.960 0.000 0.000 0.686 148 G HA3 0.119 4.079 3.960 0.000 0.000 0.686 148 G C -0.432 174.476 174.900 0.013 0.000 1.205 148 G CA -0.499 44.590 45.100 -0.018 0.000 0.781 148 G HN 0.681 nan 8.290 nan 0.000 0.648 149 A N 0.381 123.201 122.820 0.001 0.000 2.758 149 A HA 0.620 4.940 4.320 0.000 0.000 0.223 149 A C 0.264 177.844 177.584 -0.006 0.000 0.877 149 A CA 0.675 52.720 52.037 0.012 0.000 1.152 149 A CB 0.221 19.232 19.000 0.019 0.000 1.239 149 A HN 0.911 nan 8.150 nan 0.000 0.470 150 K N 1.305 121.693 120.400 -0.019 0.000 2.263 150 K HA 0.556 4.876 4.320 0.000 0.000 0.282 150 K C -1.224 175.367 176.600 -0.015 0.000 1.089 150 K CA 0.081 56.337 56.287 -0.052 0.000 0.907 150 K CB 0.590 33.039 32.500 -0.085 0.000 1.148 150 K HN 0.137 nan 8.250 nan 0.000 0.470 151 V N 5.900 125.806 119.914 -0.013 0.000 2.925 151 V HA 0.467 4.587 4.120 0.000 0.000 0.311 151 V C -0.309 175.781 176.094 -0.008 0.000 1.104 151 V CA -0.949 61.357 62.300 0.010 0.000 0.954 151 V CB 2.025 33.864 31.823 0.026 0.000 1.022 151 V HN 0.625 nan 8.190 nan 0.000 0.427 152 I N 2.352 122.914 120.570 -0.013 0.000 2.822 152 I HA 0.657 4.827 4.170 0.000 0.000 0.312 152 I C 0.222 176.340 176.117 0.002 0.000 1.011 152 I CA -0.519 60.771 61.300 -0.017 0.000 1.105 152 I CB 1.803 39.776 38.000 -0.046 0.000 1.291 152 I HN 0.360 nan 8.210 nan 0.000 0.474 153 V N 1.266 121.189 119.914 0.015 0.000 5.190 153 V HA 0.344 4.464 4.120 0.000 0.000 0.160 153 V C 0.716 176.829 176.094 0.031 0.000 0.952 153 V CA 0.819 63.135 62.300 0.026 0.000 1.434 153 V CB 0.588 32.433 31.823 0.036 0.000 2.359 153 V HN 0.973 nan 8.190 nan 0.000 0.356 154 S N -1.444 114.279 115.700 0.038 0.000 4.738 154 S HA 0.514 4.984 4.470 0.000 0.000 0.176 154 S C 0.333 174.960 174.600 0.044 0.000 1.108 154 S CA 0.724 58.950 58.200 0.042 0.000 1.277 154 S CB 0.800 64.028 63.200 0.047 0.000 1.680 154 S HN 1.939 nan 8.310 nan 0.000 0.502 155 G N 0.739 109.570 108.800 0.051 0.000 2.325 155 G HA2 0.539 4.499 3.960 0.000 0.000 0.297 155 G HA3 0.539 4.499 3.960 0.000 0.000 0.297 155 G C -1.634 173.305 174.900 0.064 0.000 1.448 155 G CA -0.292 44.840 45.100 0.052 0.000 0.838 155 G HN 0.667 nan 8.290 nan 0.000 0.579 156 R N -1.921 118.612 120.500 0.055 0.000 1.403 156 R HA -0.172 4.168 4.340 0.000 0.000 0.455 156 R C -0.834 175.502 176.300 0.059 0.000 1.336 156 R CA 0.864 56.996 56.100 0.054 0.000 1.354 156 R CB -0.677 29.674 30.300 0.085 0.000 3.536 156 R HN 0.697 nan 8.270 nan 0.000 0.519 157 I N 1.621 122.211 120.570 0.033 0.000 2.782 157 I HA 0.269 4.439 4.170 0.000 0.000 0.279 157 I C 1.137 177.261 176.117 0.013 0.000 1.247 157 I CA 0.591 61.913 61.300 0.036 0.000 1.062 157 I CB 1.286 39.300 38.000 0.024 0.000 1.421 157 I HN 1.056 nan 8.210 nan 0.000 0.558 158 G N 3.211 112.042 108.800 0.051 0.000 2.234 158 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 158 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 158 G C 0.752 175.430 174.900 -0.369 0.000 0.987 158 G CA 0.107 45.208 45.100 0.001 0.000 0.625 158 G HN 1.291 nan 8.290 nan 0.000 0.532 159 G N -1.298 107.305 108.800 -0.328 0.000 2.500 159 G HA2 0.537 4.497 3.960 0.000 0.000 0.227 159 G HA3 0.537 4.497 3.960 0.000 0.000 0.227 159 G C 0.498 175.277 174.900 -0.200 0.000 1.157 159 G CA 1.040 45.863 45.100 -0.461 0.000 0.945 159 G HN 1.802 nan 8.290 nan 0.000 0.518 160 A N 0.206 122.963 122.820 -0.104 0.000 2.791 160 A HA 0.757 5.077 4.320 0.000 0.000 0.212 160 A C 1.284 178.844 177.584 -0.040 0.000 1.976 160 A CA 1.588 53.593 52.037 -0.054 0.000 0.920 160 A CB 0.293 19.281 19.000 -0.020 0.000 1.800 160 A HN 0.409 nan 8.150 nan 0.000 0.773 161 E N -2.830 117.360 120.200 -0.016 0.000 2.576 161 E HA 0.140 4.490 4.350 0.000 0.000 0.214 161 E C 1.146 177.750 176.600 0.006 0.000 0.859 161 E CA -0.082 56.313 56.400 -0.007 0.000 1.399 161 E CB 0.407 30.102 29.700 -0.008 0.000 1.374 161 E HN 0.461 nan 8.360 nan 0.000 0.718 162 Q N 0.099 119.905 119.800 0.010 0.000 3.079 162 Q HA 0.738 5.078 4.340 0.000 0.000 0.199 162 Q C -0.927 175.088 176.000 0.025 0.000 1.156 162 Q CA -0.363 55.450 55.803 0.017 0.000 0.442 162 Q CB 1.304 30.052 28.738 0.016 0.000 5.300 162 Q HN 0.039 nan 8.270 nan 0.000 0.308 163 A N 1.385 124.222 122.820 0.028 0.000 3.158 163 A HA 0.412 4.732 4.320 0.000 0.000 0.302 163 A C -0.603 177.003 177.584 0.035 0.000 1.162 163 A CA -0.456 51.602 52.037 0.035 0.000 0.824 163 A CB 0.424 19.446 19.000 0.036 0.000 1.322 163 A HN 0.433 nan 8.150 nan 0.000 0.510 164 R N 0.164 120.685 120.500 0.036 0.000 2.747 164 R HA 0.644 4.984 4.340 0.000 0.000 0.278 164 R C -0.276 176.053 176.300 0.048 0.000 1.153 164 R CA 0.125 56.249 56.100 0.041 0.000 1.206 164 R CB 0.513 30.837 30.300 0.039 0.000 1.161 164 R HN 0.522 nan 8.270 nan 0.000 0.589 165 T N 0.169 114.758 114.554 0.059 0.000 2.896 165 T HA 0.210 4.560 4.350 0.000 0.000 0.297 165 T C -1.035 173.719 174.700 0.090 0.000 1.108 165 T CA -0.772 61.365 62.100 0.063 0.000 1.004 165 T CB 2.180 71.080 68.868 0.053 0.000 1.159 165 T HN 0.345 nan 8.240 nan 0.000 0.499 166 E N 0.215 120.467 120.200 0.087 0.000 2.266 166 E HA 0.407 4.757 4.350 0.000 0.000 0.277 166 E C -0.579 176.121 176.600 0.167 0.000 1.018 166 E CA -0.590 55.884 56.400 0.124 0.000 0.840 166 E CB 0.728 30.484 29.700 0.093 0.000 1.082 166 E HN 0.551 nan 8.360 nan 0.000 0.395 167 W N 3.943 125.247 121.300 0.006 0.000 1.457 167 W HA 0.411 5.071 4.660 0.000 0.000 0.588 167 W C 0.073 176.594 176.519 0.004 0.000 1.238 167 W CA 1.485 58.832 57.345 0.003 0.000 1.241 167 W CB -0.473 28.989 29.460 0.003 0.000 2.901 167 W HN 0.717 nan 8.180 nan 0.000 0.749 168 A N -0.219 122.711 122.820 0.183 0.000 2.435 168 A HA 0.329 4.649 4.320 0.000 0.000 0.686 168 A C -0.529 176.819 177.584 -0.392 0.000 0.138 168 A CA 0.247 52.275 52.037 -0.015 0.000 0.025 168 A CB -1.846 17.188 19.000 0.056 0.000 3.974 168 A HN 2.010 nan 8.150 nan 0.000 0.548 169 A N 3.000 125.607 122.820 -0.354 0.000 2.664 169 A HA 0.619 4.939 4.320 0.000 0.000 0.300 169 A C -0.560 176.914 177.584 -0.182 0.000 1.210 169 A CA 0.529 52.361 52.037 -0.342 0.000 0.863 169 A CB 0.234 18.892 19.000 -0.570 0.000 1.464 169 A HN 1.518 nan 8.150 nan 0.000 0.438 170 Q N 0.163 119.900 119.800 -0.106 0.000 2.605 170 Q HA 0.817 5.157 4.340 0.000 0.000 0.296 170 Q C 0.270 176.226 176.000 -0.074 0.000 1.056 170 Q CA -0.533 55.230 55.803 -0.068 0.000 0.778 170 Q CB 1.779 30.499 28.738 -0.030 0.000 1.497 170 Q HN 2.213 nan 8.270 nan 0.000 0.443 171 G N 0.671 109.422 108.800 -0.082 0.000 2.797 171 G HA2 -0.274 3.686 3.960 0.000 0.000 0.686 171 G HA3 -0.274 3.686 3.960 0.000 0.000 0.686 171 G C -0.943 173.870 174.900 -0.144 0.000 1.452 171 G CA -0.646 44.378 45.100 -0.125 0.000 0.986 171 G HN 0.476 nan 8.290 nan 0.000 0.595 172 R N 0.423 120.796 120.500 -0.211 0.000 3.268 172 R HA 0.338 4.678 4.340 0.000 0.000 0.217 172 R C 0.306 176.504 176.300 -0.171 0.000 1.568 172 R CA -0.140 55.853 56.100 -0.179 0.000 1.322 172 R CB 0.202 30.392 30.300 -0.183 0.000 1.280 172 R HN 0.373 nan 8.270 nan 0.000 0.667 173 V N 4.126 124.006 119.914 -0.057 0.000 2.326 173 V HA 0.177 4.297 4.120 0.000 0.000 0.254 173 V C -1.417 174.702 176.094 0.042 0.000 1.022 173 V CA -1.389 60.960 62.300 0.082 0.000 1.074 173 V CB 0.232 32.129 31.823 0.123 0.000 1.305 173 V HN 0.559 nan 8.190 nan 0.000 0.506 174 P HA 0.243 nan 4.420 nan 0.000 0.275 174 P C 0.402 177.698 177.300 -0.006 0.000 1.270 174 P CA -0.127 62.977 63.100 0.005 0.000 0.791 174 P CB 2.305 34.011 31.700 0.009 0.000 1.089 175 L N -1.710 119.499 121.223 -0.023 0.000 2.815 175 L HA 0.168 4.508 4.340 0.000 0.000 0.241 175 L C 2.115 178.919 176.870 -0.111 0.000 1.047 175 L CA 0.181 54.973 54.840 -0.080 0.000 0.939 175 L CB -0.232 41.762 42.059 -0.109 0.000 1.490 175 L HN 0.280 nan 8.230 nan 0.000 0.510 176 H N -0.192 118.819 119.070 -0.099 0.000 2.568 176 H HA 0.056 4.612 4.556 0.000 0.000 0.275 176 H C -0.272 174.993 175.328 -0.105 0.000 1.028 176 H CA 1.150 57.134 56.048 -0.107 0.000 1.173 176 H CB 0.202 29.916 29.762 -0.080 0.000 1.335 176 H HN 0.105 nan 8.280 nan 0.000 0.614 177 T N -0.400 114.152 114.554 -0.003 0.000 2.923 177 T HA 0.172 4.522 4.350 0.000 0.000 0.311 177 T C -1.226 173.449 174.700 -0.043 0.000 1.183 177 T CA -0.954 61.135 62.100 -0.017 0.000 1.020 177 T CB 0.902 69.775 68.868 0.008 0.000 1.165 177 T HN 0.047 nan 8.240 nan 0.000 0.482 178 L N 4.676 125.872 121.223 -0.045 0.000 2.376 178 L HA 0.531 4.871 4.340 0.000 0.000 0.250 178 L C 0.371 177.239 176.870 -0.004 0.000 1.335 178 L CA 0.770 55.587 54.840 -0.038 0.000 1.214 178 L CB -1.255 40.784 42.059 -0.034 0.000 1.395 178 L HN 0.637 nan 8.230 nan 0.000 0.424 179 R N 2.157 122.666 120.500 0.016 0.000 2.499 179 R HA 0.418 4.758 4.340 0.000 0.000 0.252 179 R C 0.174 176.552 176.300 0.130 0.000 1.309 179 R CA 0.586 56.723 56.100 0.062 0.000 1.425 179 R CB 0.668 31.002 30.300 0.057 0.000 1.392 179 R HN 0.535 nan 8.270 nan 0.000 0.766 180 A N 0.645 123.517 122.820 0.086 0.000 1.876 180 A HA 0.253 4.573 4.320 0.000 0.000 0.193 180 A C 0.009 177.525 177.584 -0.114 0.000 1.883 180 A CA 0.473 52.583 52.037 0.121 0.000 1.052 180 A CB 0.148 19.195 19.000 0.078 0.000 1.049 180 A HN 0.379 nan 8.150 nan 0.000 0.615 181 N N -0.598 118.032 118.700 -0.117 0.000 2.568 181 N HA -0.129 4.611 4.740 0.000 0.000 0.285 181 N C -0.931 174.462 175.510 -0.195 0.000 1.602 181 N CA 0.992 53.934 53.050 -0.180 0.000 1.043 181 N CB -1.337 36.987 38.487 -0.270 0.000 0.920 181 N HN 0.535 nan 8.380 nan 0.000 0.467 182 I N 0.950 121.473 120.570 -0.079 0.000 2.894 182 I HA 0.459 4.629 4.170 0.000 0.000 0.302 182 I C -0.649 175.470 176.117 0.003 0.000 1.188 182 I CA -0.924 60.367 61.300 -0.015 0.000 1.014 182 I CB 2.186 40.248 38.000 0.102 0.000 1.242 182 I HN 0.459 nan 8.210 nan 0.000 0.430 183 D N 2.668 123.065 120.400 -0.004 0.000 2.738 183 D HA 0.544 5.184 4.640 0.000 0.000 0.237 183 D C -1.934 174.356 176.300 -0.016 0.000 1.123 183 D CA -0.143 53.849 54.000 -0.012 0.000 0.856 183 D CB 2.282 43.056 40.800 -0.043 0.000 1.552 183 D HN 0.366 nan 8.370 nan 0.000 0.480 184 Y N 1.193 121.365 120.300 -0.214 0.000 2.558 184 Y HA 0.597 5.147 4.550 0.000 0.000 0.333 184 Y C -1.146 174.648 175.900 -0.177 0.000 1.125 184 Y CA -0.728 57.178 58.100 -0.322 0.000 1.039 184 Y CB 1.912 39.877 38.460 -0.825 0.000 1.331 184 Y HN 0.429 nan 8.280 nan 0.000 0.456 185 G N 3.813 111.973 108.800 -1.066 0.000 2.495 185 G HA2 0.440 4.400 3.960 0.000 0.000 0.318 185 G HA3 0.440 4.400 3.960 0.000 0.000 0.318 185 G C -1.659 172.647 174.900 -0.990 0.000 1.257 185 G CA -0.838 43.803 45.100 -0.764 0.000 0.962 185 G HN 0.676 nan 8.290 nan 0.000 0.483 186 F N 1.779 121.386 119.950 -0.573 0.000 2.646 186 F HA 0.317 4.844 4.527 0.000 0.000 0.363 186 F C 0.542 176.267 175.800 -0.124 0.000 1.143 186 F CA 0.453 58.282 58.000 -0.286 0.000 1.356 186 F CB 0.827 39.754 39.000 -0.121 0.000 1.055 186 F HN 0.634 nan 8.300 nan 0.000 0.606 187 A N 7.896 130.121 122.820 -0.992 0.000 2.969 187 A HA 0.353 4.673 4.320 0.000 0.000 0.303 187 A C -1.133 175.944 177.584 -0.845 0.000 1.198 187 A CA -0.705 50.947 52.037 -0.642 0.000 0.819 187 A CB -0.038 18.850 19.000 -0.186 0.000 1.385 187 A HN 0.732 nan 8.150 nan 0.000 0.479 188 L N 1.936 122.451 121.223 -1.181 0.000 2.514 188 L HA 0.361 4.701 4.340 0.000 0.000 0.280 188 L C 0.618 177.320 176.870 -0.282 0.000 1.223 188 L CA 0.941 55.433 54.840 -0.580 0.000 0.864 188 L CB 1.047 42.962 42.059 -0.239 0.000 1.118 188 L HN 0.807 nan 8.230 nan 0.000 0.494 189 A N 6.940 129.668 122.820 -0.153 0.000 2.969 189 A HA 0.321 4.641 4.320 0.000 0.000 0.328 189 A C 0.296 177.825 177.584 -0.091 0.000 1.355 189 A CA -0.667 51.306 52.037 -0.108 0.000 1.018 189 A CB -0.176 18.782 19.000 -0.069 0.000 1.159 189 A HN 0.698 nan 8.150 nan 0.000 0.505 190 R N 1.657 122.097 120.500 -0.100 0.000 2.457 190 R HA 0.131 4.471 4.340 0.000 0.000 0.335 190 R C -0.524 175.704 176.300 -0.119 0.000 1.003 190 R CA 0.613 56.660 56.100 -0.090 0.000 1.003 190 R CB -0.139 30.112 30.300 -0.081 0.000 0.950 190 R HN 0.591 nan 8.270 nan 0.000 0.428 191 T N 1.630 116.100 114.554 -0.141 0.000 2.855 191 T HA 0.151 4.501 4.350 0.000 0.000 0.281 191 T C 1.381 175.923 174.700 -0.263 0.000 1.007 191 T CA -0.613 61.330 62.100 -0.263 0.000 1.009 191 T CB 1.891 70.574 68.868 -0.308 0.000 0.983 191 T HN 0.384 nan 8.240 nan 0.000 0.455 192 T N 1.342 115.678 114.554 -0.363 0.000 2.833 192 T HA -0.100 4.250 4.350 0.000 0.000 0.269 192 T C 1.287 175.926 174.700 -0.103 0.000 1.054 192 T CA 1.524 63.505 62.100 -0.198 0.000 1.135 192 T CB -0.333 68.454 68.868 -0.134 0.000 0.869 192 T HN 0.844 nan 8.240 nan 0.000 0.466 193 Y N -0.294 120.018 120.300 0.019 0.000 2.445 193 Y HA 0.643 5.193 4.550 0.000 0.000 0.247 193 Y C 0.747 176.657 175.900 0.016 0.000 1.129 193 Y CA -1.063 57.047 58.100 0.017 0.000 1.251 193 Y CB 0.257 38.728 38.460 0.019 0.000 1.176 193 Y HN 0.090 nan 8.280 nan 0.000 0.522 194 G N 0.734 109.569 108.800 0.059 0.000 1.787 194 G HA2 0.290 4.250 3.960 0.000 0.000 0.235 194 G HA3 0.290 4.250 3.960 0.000 0.000 0.235 194 G C -1.201 173.715 174.900 0.027 0.000 1.736 194 G CA -0.782 44.372 45.100 0.090 0.000 0.927 194 G HN 0.140 nan 8.290 nan 0.000 0.646 195 V N 2.587 122.500 119.914 -0.001 0.000 2.953 195 V HA 0.259 4.379 4.120 0.000 0.000 0.304 195 V C 1.048 177.155 176.094 0.020 0.000 1.138 195 V CA 0.610 62.905 62.300 -0.009 0.000 1.266 195 V CB 0.675 32.499 31.823 0.003 0.000 0.923 195 V HN 0.662 nan 8.190 nan 0.000 0.505 196 L N 2.068 123.298 121.223 0.012 0.000 2.205 196 L HA 0.905 5.245 4.340 0.000 0.000 0.242 196 L C 0.284 177.172 176.870 0.029 0.000 1.115 196 L CA -0.645 54.214 54.840 0.032 0.000 0.987 196 L CB 2.103 44.184 42.059 0.037 0.000 1.568 196 L HN 0.745 nan 8.230 nan 0.000 0.450 197 G N -0.380 108.445 108.800 0.042 0.000 2.563 197 G HA2 0.634 4.594 3.960 0.000 0.000 0.302 197 G HA3 0.634 4.594 3.960 0.000 0.000 0.302 197 G C -1.517 173.414 174.900 0.052 0.000 1.301 197 G CA -0.383 44.752 45.100 0.058 0.000 0.965 197 G HN 0.186 nan 8.290 nan 0.000 0.480 198 V N 1.379 121.339 119.914 0.076 0.000 2.612 198 V HA 0.615 4.735 4.120 0.000 0.000 0.301 198 V C -0.120 175.996 176.094 0.036 0.000 1.046 198 V CA -0.783 61.568 62.300 0.084 0.000 0.946 198 V CB 1.939 33.849 31.823 0.145 0.000 1.003 198 V HN 0.653 nan 8.190 nan 0.000 0.459 199 K N 2.264 122.593 120.400 -0.119 0.000 3.394 199 K HA 0.374 4.694 4.320 0.000 0.000 0.175 199 K C -0.321 176.166 176.600 -0.188 0.000 1.047 199 K CA -0.160 56.000 56.287 -0.211 0.000 0.814 199 K CB 1.567 34.062 32.500 -0.009 0.000 0.803 199 K HN 0.757 nan 8.250 nan 0.000 0.522 200 A N 1.361 123.847 122.820 -0.556 0.000 2.457 200 A HA 0.404 4.723 4.320 0.000 0.000 0.298 200 A C -0.977 176.425 177.584 -0.302 0.000 1.288 200 A CA 0.318 52.232 52.037 -0.205 0.000 0.956 200 A CB -0.424 18.590 19.000 0.023 0.000 1.135 200 A HN 0.300 nan 8.150 nan 0.000 0.535 201 Y N 2.149 122.372 120.300 -0.130 0.000 2.327 201 Y HA 0.603 5.153 4.550 0.000 0.000 0.325 201 Y C -0.099 175.799 175.900 -0.003 0.000 0.999 201 Y CA -0.649 57.425 58.100 -0.044 0.000 1.195 201 Y CB 1.464 39.883 38.460 -0.068 0.000 1.132 201 Y HN 0.545 nan 8.280 nan 0.000 0.455 202 I N 2.160 122.816 120.570 0.143 0.000 2.969 202 I HA 0.316 4.486 4.170 0.000 0.000 0.307 202 I C -0.523 175.686 176.117 0.153 0.000 1.149 202 I CA -1.329 60.053 61.300 0.136 0.000 1.008 202 I CB 2.123 40.185 38.000 0.103 0.000 1.232 202 I HN 0.344 nan 8.210 nan 0.000 0.435 203 F N 2.606 122.569 119.950 0.021 0.000 2.650 203 F HA -0.001 4.526 4.527 0.000 0.000 0.355 203 F C 0.636 176.441 175.800 0.010 0.000 1.163 203 F CA 0.981 58.988 58.000 0.012 0.000 1.374 203 F CB 0.494 39.495 39.000 0.002 0.000 1.065 203 F HN 0.346 nan 8.300 nan 0.000 0.616 204 L N 1.492 122.278 121.223 -0.728 0.000 2.860 204 L HA 0.491 4.831 4.340 0.000 0.000 0.251 204 L C 0.400 176.892 176.870 -0.631 0.000 1.041 204 L CA 0.714 55.278 54.840 -0.460 0.000 0.985 204 L CB 0.596 42.480 42.059 -0.292 0.000 1.656 204 L HN 0.818 nan 8.230 nan 0.000 0.526 205 G N -0.908 107.200 108.800 -1.153 0.000 2.441 205 G HA2 0.182 4.142 3.960 0.000 0.000 0.294 205 G HA3 0.182 4.142 3.960 0.000 0.000 0.294 205 G C -0.964 173.649 174.900 -0.478 0.000 1.393 205 G CA -0.017 44.698 45.100 -0.642 0.000 0.796 205 G HN -0.024 nan 8.290 nan 0.000 0.494 206 E N -1.410 118.771 120.200 -0.032 0.000 2.799 206 E HA 0.515 4.865 4.350 0.000 0.000 0.298 206 E C 0.597 177.207 176.600 0.017 0.000 0.805 206 E CA 0.038 56.490 56.400 0.088 0.000 1.265 206 E CB 0.578 30.385 29.700 0.178 0.000 2.052 206 E HN 0.313 nan 8.360 nan 0.000 0.541 207 V N 0.000 119.931 119.914 0.028 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.308 62.300 0.013 0.000 1.235 207 V CB 0.000 31.835 31.823 0.021 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556