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 2qej_1_D DATA FIRST_RESID 10 DATA SEQUENCE LYDIKDLHRY YSSESFEFSN ISGKVENYNG SNVVRFNQEK QNHQLFLLGE DATA SEQUENCE DKAKYKQGLQ GQDVFVVKEL IDPNGRLSTV GGVTKKNNQS SETNIHLLVN DATA SEQUENCE KLDGGNLDAT NDSFLINKEE VSLKELDFKI RKQLVEKYGL YQGTSKYGKI DATA SEQUENCE TIILNGGKKQ EIDLGDKLQF ERMGDVLNSK DINKIEVTLK QI 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.928 176.870 0.097 0.000 1.165 10 L CA 0.000 54.963 54.840 0.206 0.000 0.813 10 L CB 0.000 42.231 42.059 0.287 0.000 0.961 11 Y N 0.496 120.824 120.300 0.048 0.000 2.343 11 Y HA 0.222 4.771 4.550 -0.000 0.000 0.294 11 Y C 1.612 177.509 175.900 -0.005 0.000 1.122 11 Y CA 0.555 58.667 58.100 0.020 0.000 1.173 11 Y CB -0.947 37.522 38.460 0.015 0.000 1.077 11 Y HN 0.262 nan 8.280 nan 0.000 0.542 12 D N 1.285 121.090 120.400 -0.992 0.000 2.368 12 D HA -0.143 4.497 4.640 -0.000 0.000 0.250 12 D C 1.564 177.658 176.300 -0.345 0.000 1.142 12 D CA 0.273 53.933 54.000 -0.566 0.000 0.925 12 D CB -0.628 39.760 40.800 -0.686 0.000 0.896 12 D HN 0.537 nan 8.370 nan 0.000 0.525 13 I N 0.784 121.209 120.570 -0.243 0.000 2.163 13 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 13 I C 1.943 178.025 176.117 -0.059 0.000 1.085 13 I CA 1.629 62.846 61.300 -0.138 0.000 1.347 13 I CB -0.021 37.962 38.000 -0.027 0.000 1.044 13 I HN -0.099 nan 8.210 nan 0.000 0.408 14 K N 0.077 120.459 120.400 -0.031 0.000 2.057 14 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 14 K C 1.826 178.436 176.600 0.017 0.000 1.049 14 K CA 1.659 57.947 56.287 0.002 0.000 0.931 14 K CB -0.475 32.020 32.500 -0.007 0.000 0.714 14 K HN 0.359 nan 8.250 nan 0.000 0.440 15 D N 1.501 121.879 120.400 -0.037 0.000 2.088 15 D HA -0.143 4.497 4.640 -0.000 0.000 0.191 15 D C 2.016 178.297 176.300 -0.032 0.000 0.992 15 D CA 1.033 55.009 54.000 -0.039 0.000 0.831 15 D CB -0.522 40.221 40.800 -0.095 0.000 0.973 15 D HN 0.032 nan 8.370 nan 0.000 0.447 16 L N 0.408 121.531 121.223 -0.167 0.000 2.064 16 L HA -0.285 4.055 4.340 -0.000 0.000 0.216 16 L C 2.529 179.423 176.870 0.041 0.000 1.077 16 L CA 1.430 56.124 54.840 -0.244 0.000 0.766 16 L CB -0.580 40.959 42.059 -0.865 0.000 0.890 16 L HN 0.295 nan 8.230 nan 0.000 0.435 17 H N 0.720 119.797 119.070 0.012 0.000 2.269 17 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 17 H C 2.368 177.786 175.328 0.150 0.000 1.058 17 H CA 2.235 58.385 56.048 0.171 0.000 1.246 17 H CB -0.245 29.591 29.762 0.124 0.000 1.376 17 H HN 0.158 nan 8.280 nan 0.000 0.503 18 R N -0.824 119.936 120.500 0.433 0.000 2.224 18 R HA -0.333 4.007 4.340 -0.000 0.000 0.251 18 R C 2.459 178.907 176.300 0.247 0.000 1.123 18 R CA 2.669 58.950 56.100 0.302 0.000 0.944 18 R CB -1.002 29.400 30.300 0.171 0.000 0.910 18 R HN 0.431 nan 8.270 nan 0.000 0.440 19 Y N 0.060 120.396 120.300 0.060 0.000 2.062 19 Y HA -0.249 4.300 4.550 -0.000 0.000 0.272 19 Y C 1.558 177.471 175.900 0.022 0.000 1.117 19 Y CA 1.929 60.024 58.100 -0.008 0.000 1.095 19 Y CB -0.846 37.511 38.460 -0.171 0.000 0.985 19 Y HN 0.155 nan 8.280 nan 0.000 0.479 20 Y N 0.807 121.138 120.300 0.052 0.000 2.663 20 Y HA -0.029 4.521 4.550 -0.000 0.000 0.342 20 Y C 1.652 177.263 175.900 -0.482 0.000 1.224 20 Y CA 0.867 58.771 58.100 -0.327 0.000 1.268 20 Y CB -0.768 37.647 38.460 -0.074 0.000 1.070 20 Y HN 0.332 nan 8.280 nan 0.000 0.491 21 S N -3.573 112.057 115.700 -0.118 0.000 2.820 21 S HA 0.143 4.613 4.470 -0.000 0.000 0.265 21 S C 0.499 175.146 174.600 0.077 0.000 1.043 21 S CA -0.117 58.037 58.200 -0.077 0.000 1.245 21 S CB -0.660 62.478 63.200 -0.103 0.000 1.187 21 S HN 0.160 nan 8.310 nan 0.000 0.673 22 S N 1.305 117.090 115.700 0.142 0.000 2.608 22 S HA 0.391 4.861 4.470 -0.000 0.000 0.261 22 S C -0.016 174.664 174.600 0.134 0.000 1.314 22 S CA -0.513 57.765 58.200 0.130 0.000 0.992 22 S CB 0.339 63.592 63.200 0.089 0.000 0.935 22 S HN 0.438 nan 8.310 nan 0.000 0.564 23 E N 0.805 120.998 120.200 -0.011 0.000 2.324 23 E HA 0.179 4.528 4.350 -0.000 0.000 0.271 23 E C 0.392 176.657 176.600 -0.558 0.000 1.028 23 E CA -0.224 56.043 56.400 -0.221 0.000 0.890 23 E CB 0.586 30.142 29.700 -0.239 0.000 1.004 23 E HN 0.728 nan 8.360 nan 0.000 0.431 24 S N 3.441 118.735 115.700 -0.677 0.000 2.719 24 S HA 0.625 5.095 4.470 -0.000 0.000 0.285 24 S C -0.507 173.302 174.600 -1.319 0.000 1.137 24 S CA -0.600 57.049 58.200 -0.919 0.000 1.012 24 S CB 0.692 63.504 63.200 -0.646 0.000 1.134 24 S HN 0.384 nan 8.310 nan 0.000 0.544 25 F N -0.753 118.885 119.950 -0.520 0.000 2.622 25 F HA 0.432 4.959 4.527 0.000 0.000 0.318 25 F C -0.641 174.831 175.800 -0.547 0.000 1.135 25 F CA -0.592 57.091 58.000 -0.528 0.000 1.015 25 F CB 2.114 40.637 39.000 -0.795 0.000 1.275 25 F HN 0.579 nan 8.300 nan 0.000 0.457 26 E N 3.231 123.338 120.200 -0.155 0.000 2.141 26 E HA 0.505 4.855 4.350 -0.000 0.000 0.259 26 E C -1.232 175.415 176.600 0.080 0.000 0.883 26 E CA -0.269 56.138 56.400 0.010 0.000 0.744 26 E CB 1.408 31.190 29.700 0.137 0.000 1.150 26 E HN 0.403 nan 8.360 nan 0.000 0.420 27 F N 0.582 120.608 119.950 0.127 0.000 2.518 27 F HA 0.654 5.181 4.527 -0.000 0.000 0.338 27 F C 0.649 176.468 175.800 0.030 0.000 1.065 27 F CA -0.986 57.057 58.000 0.071 0.000 1.012 27 F CB 1.920 40.955 39.000 0.059 0.000 1.297 27 F HN 0.257 nan 8.300 nan 0.000 0.489 28 S N -0.460 115.373 115.700 0.222 0.000 2.607 28 S HA 0.213 4.683 4.470 -0.000 0.000 0.273 28 S C -0.615 173.997 174.600 0.020 0.000 1.148 28 S CA -1.037 57.217 58.200 0.090 0.000 0.833 28 S CB 1.703 64.951 63.200 0.079 0.000 1.130 28 S HN 0.797 nan 8.310 nan 0.000 0.470 29 N N 0.870 119.567 118.700 -0.005 0.000 2.705 29 N HA -0.158 4.582 4.740 -0.000 0.000 0.255 29 N C -0.899 174.569 175.510 -0.070 0.000 1.008 29 N CA 0.154 53.187 53.050 -0.028 0.000 0.742 29 N CB -0.740 37.738 38.487 -0.016 0.000 0.906 29 N HN 0.410 nan 8.380 nan 0.000 0.541 30 I N 1.439 121.933 120.570 -0.126 0.000 2.342 30 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 30 I C 0.540 176.525 176.117 -0.220 0.000 1.010 30 I CA 0.084 61.235 61.300 -0.248 0.000 1.308 30 I CB 1.499 39.193 38.000 -0.509 0.000 1.400 30 I HN 0.036 nan 8.210 nan 0.000 0.488 31 S N 4.139 119.735 115.700 -0.173 0.000 2.502 31 S HA 0.876 5.346 4.470 -0.000 0.000 0.304 31 S C 0.081 174.620 174.600 -0.102 0.000 1.097 31 S CA -0.706 57.427 58.200 -0.110 0.000 1.045 31 S CB 2.259 65.425 63.200 -0.057 0.000 1.019 31 S HN 0.935 nan 8.310 nan 0.000 0.481 32 G N 2.492 111.244 108.800 -0.081 0.000 2.715 32 G HA2 0.415 4.375 3.960 -0.000 0.000 0.297 32 G HA3 0.415 4.375 3.960 -0.000 0.000 0.297 32 G C -1.591 173.296 174.900 -0.021 0.000 1.386 32 G CA -0.959 44.115 45.100 -0.043 0.000 1.157 32 G HN 0.373 nan 8.290 nan 0.000 0.585 33 K N 2.027 122.424 120.400 -0.006 0.000 2.383 33 K HA 0.219 4.539 4.320 -0.000 0.000 0.286 33 K C 0.716 177.315 176.600 -0.001 0.000 1.051 33 K CA -0.476 55.812 56.287 0.000 0.000 0.974 33 K CB 1.839 34.339 32.500 0.000 0.000 0.968 33 K HN 0.570 nan 8.250 nan 0.000 0.475 34 V N 3.110 123.028 119.914 0.006 0.000 2.673 34 V HA -0.047 4.073 4.120 -0.000 0.000 0.303 34 V C 0.189 176.280 176.094 -0.005 0.000 1.046 34 V CA 0.545 62.845 62.300 0.001 0.000 1.126 34 V CB 0.130 31.965 31.823 0.019 0.000 0.934 34 V HN 0.758 nan 8.190 nan 0.000 0.487 35 E N 4.183 124.370 120.200 -0.021 0.000 2.316 35 E HA 0.390 4.740 4.350 -0.000 0.000 0.258 35 E C -1.057 175.539 176.600 -0.008 0.000 0.952 35 E CA -0.975 55.416 56.400 -0.016 0.000 0.818 35 E CB 1.647 31.329 29.700 -0.029 0.000 1.260 35 E HN 0.829 nan 8.360 nan 0.000 0.416 36 N N 0.162 118.873 118.700 0.017 0.000 2.405 36 N HA 0.278 5.018 4.740 -0.000 0.000 0.299 36 N C -1.965 173.607 175.510 0.104 0.000 1.075 36 N CA -0.345 52.727 53.050 0.036 0.000 0.884 36 N CB 0.771 39.273 38.487 0.025 0.000 1.194 36 N HN 0.386 nan 8.380 nan 0.000 0.491 37 Y N 3.219 123.468 120.300 -0.085 0.000 2.362 37 Y HA 0.276 4.826 4.550 -0.000 0.000 0.326 37 Y C -0.277 175.601 175.900 -0.038 0.000 1.083 37 Y CA -1.041 57.008 58.100 -0.085 0.000 1.073 37 Y CB 0.713 39.068 38.460 -0.175 0.000 1.211 37 Y HN 0.843 nan 8.280 nan 0.000 0.433 38 N N 4.124 122.536 118.700 -0.480 0.000 2.702 38 N HA -0.210 4.530 4.740 -0.000 0.000 0.255 38 N C 0.910 176.328 175.510 -0.153 0.000 0.983 38 N CA 2.140 54.968 53.050 -0.371 0.000 0.768 38 N CB -0.909 37.261 38.487 -0.528 0.000 0.918 38 N HN 1.513 nan 8.380 nan 0.000 0.540 39 G N -2.313 106.438 108.800 -0.081 0.000 2.155 39 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 39 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 39 G C 0.183 175.087 174.900 0.006 0.000 0.983 39 G CA 0.528 45.612 45.100 -0.027 0.000 0.676 39 G HN 0.645 nan 8.290 nan 0.000 0.528 40 S N -0.955 114.756 115.700 0.019 0.000 2.739 40 S HA 0.656 5.126 4.470 -0.000 0.000 0.306 40 S C -0.148 174.467 174.600 0.025 0.000 1.115 40 S CA -0.666 57.566 58.200 0.053 0.000 0.985 40 S CB 1.387 64.662 63.200 0.125 0.000 1.133 40 S HN 0.273 nan 8.310 nan 0.000 0.541 41 N N 1.477 120.190 118.700 0.022 0.000 2.699 41 N HA 0.438 5.178 4.740 -0.000 0.000 0.232 41 N C -0.677 174.796 175.510 -0.061 0.000 1.027 41 N CA -0.285 52.765 53.050 -0.000 0.000 0.920 41 N CB 0.618 39.126 38.487 0.036 0.000 1.148 41 N HN 0.457 nan 8.380 nan 0.000 0.509 42 V N -0.171 119.660 119.914 -0.140 0.000 3.096 42 V HA 0.774 4.893 4.120 -0.000 0.000 0.319 42 V C -0.207 175.816 176.094 -0.120 0.000 1.103 42 V CA -0.810 61.348 62.300 -0.238 0.000 1.016 42 V CB 1.953 33.449 31.823 -0.544 0.000 1.090 42 V HN 0.033 nan 8.190 nan 0.000 0.449 43 V N 2.705 122.575 119.914 -0.074 0.000 2.488 43 V HA 0.564 4.684 4.120 -0.000 0.000 0.293 43 V C -0.263 175.905 176.094 0.123 0.000 1.027 43 V CA -0.679 61.627 62.300 0.009 0.000 0.862 43 V CB 1.445 33.267 31.823 -0.001 0.000 1.008 43 V HN 0.953 nan 8.190 nan 0.000 0.428 44 R N 4.178 124.727 120.500 0.083 0.000 2.500 44 R HA 0.795 5.135 4.340 -0.000 0.000 0.275 44 R C -0.688 175.783 176.300 0.286 0.000 1.051 44 R CA -0.328 55.831 56.100 0.099 0.000 1.088 44 R CB 1.416 31.696 30.300 -0.034 0.000 1.063 44 R HN 0.763 nan 8.270 nan 0.000 0.511 45 F N -1.976 117.966 119.950 -0.015 0.000 2.725 45 F HA 0.330 4.856 4.527 -0.000 0.000 0.311 45 F C -1.316 174.494 175.800 0.017 0.000 1.121 45 F CA -1.342 56.643 58.000 -0.024 0.000 0.978 45 F CB 1.184 40.150 39.000 -0.056 0.000 1.274 45 F HN 0.290 nan 8.300 nan 0.000 0.440 46 N N 1.873 120.603 118.700 0.050 0.000 2.479 46 N HA 0.553 5.293 4.740 -0.000 0.000 0.285 46 N C -1.502 173.959 175.510 -0.081 0.000 1.075 46 N CA -0.026 52.997 53.050 -0.045 0.000 0.967 46 N CB 0.971 39.433 38.487 -0.040 0.000 1.137 46 N HN 0.612 nan 8.380 nan 0.000 0.472 47 Q N 2.255 121.960 119.800 -0.159 0.000 2.380 47 Q HA 0.130 4.470 4.340 -0.000 0.000 0.245 47 Q C -1.260 174.593 176.000 -0.244 0.000 0.893 47 Q CA -0.301 55.279 55.803 -0.370 0.000 0.922 47 Q CB 1.241 29.349 28.738 -1.050 0.000 1.432 47 Q HN 0.810 nan 8.270 nan 0.000 0.434 48 E N 3.224 123.318 120.200 -0.177 0.000 2.414 48 E HA -0.247 4.103 4.350 -0.000 0.000 0.173 48 E C -0.134 176.431 176.600 -0.058 0.000 1.551 48 E CA 0.480 56.835 56.400 -0.074 0.000 0.661 48 E CB -0.687 29.012 29.700 -0.003 0.000 1.108 48 E HN 0.730 nan 8.360 nan 0.000 0.365 49 K N -2.414 117.947 120.400 -0.065 0.000 3.510 49 K HA -0.283 4.037 4.320 -0.000 0.000 0.312 49 K C 0.512 177.049 176.600 -0.105 0.000 1.271 49 K CA 2.218 58.465 56.287 -0.067 0.000 1.002 49 K CB -0.899 31.576 32.500 -0.042 0.000 1.262 49 K HN 0.615 nan 8.250 nan 0.000 0.424 50 Q N 1.223 120.937 119.800 -0.144 0.000 2.257 50 Q HA 0.487 4.827 4.340 -0.000 0.000 0.262 50 Q C -1.164 174.658 176.000 -0.298 0.000 0.997 50 Q CA -0.468 55.175 55.803 -0.266 0.000 0.873 50 Q CB 1.349 29.837 28.738 -0.418 0.000 1.312 50 Q HN 0.207 nan 8.270 nan 0.000 0.450 51 N N 1.427 119.901 118.700 -0.377 0.000 2.417 51 N HA 0.370 5.110 4.740 -0.000 0.000 0.274 51 N C -1.520 173.699 175.510 -0.485 0.000 0.987 51 N CA -0.505 52.358 53.050 -0.311 0.000 0.912 51 N CB 0.758 39.121 38.487 -0.207 0.000 1.177 51 N HN 0.527 nan 8.380 nan 0.000 0.490 52 H N 0.492 119.255 119.070 -0.510 0.000 2.595 52 H HA 0.389 4.944 4.556 -0.000 0.000 0.346 52 H C -0.609 174.507 175.328 -0.355 0.000 1.181 52 H CA -0.592 55.140 56.048 -0.526 0.000 1.242 52 H CB 1.199 30.393 29.762 -0.947 0.000 1.652 52 H HN 0.357 nan 8.280 nan 0.000 0.548 53 Q N 1.886 121.663 119.800 -0.039 0.000 2.695 53 Q HA 0.245 4.585 4.340 -0.000 0.000 0.246 53 Q C -1.580 174.512 176.000 0.154 0.000 0.961 53 Q CA -0.870 54.921 55.803 -0.020 0.000 0.708 53 Q CB 0.809 29.495 28.738 -0.085 0.000 1.282 53 Q HN 0.443 nan 8.270 nan 0.000 0.482 54 L N 4.101 125.447 121.223 0.206 0.000 2.407 54 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 54 L C -1.431 175.539 176.870 0.167 0.000 1.110 54 L CA 0.375 55.378 54.840 0.272 0.000 0.863 54 L CB -0.099 42.147 42.059 0.312 0.000 1.207 54 L HN 0.365 nan 8.230 nan 0.000 0.454 55 F N 5.559 125.514 119.950 0.007 0.000 2.399 55 F HA 0.403 4.930 4.527 -0.000 0.000 0.342 55 F C 0.170 175.968 175.800 -0.003 0.000 1.106 55 F CA -0.456 57.536 58.000 -0.013 0.000 1.196 55 F CB 0.648 39.600 39.000 -0.081 0.000 1.163 55 F HN 0.250 nan 8.300 nan 0.000 0.547 56 L N 5.161 126.480 121.223 0.160 0.000 2.316 56 L HA 0.496 4.836 4.340 -0.000 0.000 0.280 56 L C -1.001 175.948 176.870 0.131 0.000 1.006 56 L CA -0.416 54.498 54.840 0.123 0.000 0.836 56 L CB 1.117 43.230 42.059 0.090 0.000 1.221 56 L HN 0.446 nan 8.230 nan 0.000 0.418 57 L N 3.880 125.185 121.223 0.136 0.000 2.388 57 L HA 0.772 5.112 4.340 -0.000 0.000 0.267 57 L C 0.645 177.591 176.870 0.128 0.000 0.995 57 L CA -0.422 54.496 54.840 0.130 0.000 0.864 57 L CB 1.292 43.432 42.059 0.136 0.000 1.216 57 L HN 0.884 nan 8.230 nan 0.000 0.430 58 G N 1.811 110.678 108.800 0.111 0.000 2.578 58 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 58 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 58 G C 0.562 175.524 174.900 0.103 0.000 1.176 58 G CA 0.122 45.283 45.100 0.102 0.000 0.968 58 G HN 0.579 nan 8.290 nan 0.000 0.583 59 E N 1.205 121.466 120.200 0.101 0.000 2.253 59 E HA -0.236 4.114 4.350 -0.000 0.000 0.202 59 E C 1.890 178.567 176.600 0.128 0.000 1.014 59 E CA 1.877 58.336 56.400 0.098 0.000 0.823 59 E CB -0.183 29.573 29.700 0.094 0.000 0.736 59 E HN 0.641 nan 8.360 nan 0.000 0.478 60 D N 0.037 120.535 120.400 0.164 0.000 2.354 60 D HA -0.081 4.559 4.640 -0.000 0.000 0.209 60 D C 1.615 178.076 176.300 0.267 0.000 1.015 60 D CA 0.380 54.534 54.000 0.256 0.000 0.867 60 D CB -0.191 40.736 40.800 0.212 0.000 0.933 60 D HN 0.033 nan 8.370 nan 0.000 0.520 61 K N 0.433 120.933 120.400 0.167 0.000 2.217 61 K HA 0.076 4.396 4.320 -0.000 0.000 0.202 61 K C 1.751 178.419 176.600 0.112 0.000 1.051 61 K CA 0.973 57.342 56.287 0.137 0.000 0.952 61 K CB 0.062 32.623 32.500 0.101 0.000 0.736 61 K HN 0.124 nan 8.250 nan 0.000 0.453 62 A N 0.633 123.504 122.820 0.084 0.000 2.014 62 A HA 0.023 4.343 4.320 -0.000 0.000 0.210 62 A C 1.846 179.423 177.584 -0.012 0.000 1.188 62 A CA 0.448 52.508 52.037 0.037 0.000 0.731 62 A CB -0.129 18.886 19.000 0.025 0.000 0.858 62 A HN 0.203 nan 8.150 nan 0.000 0.464 63 K N -1.346 119.038 120.400 -0.026 0.000 2.152 63 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 63 K C -0.214 176.080 176.600 -0.509 0.000 1.048 63 K CA 1.338 57.480 56.287 -0.241 0.000 0.933 63 K CB -0.174 32.208 32.500 -0.198 0.000 0.721 63 K HN 0.569 nan 8.250 nan 0.000 0.447 64 Y N -0.024 120.285 120.300 0.014 0.000 2.685 64 Y HA 0.190 4.740 4.550 -0.000 0.000 0.339 64 Y C 0.837 176.739 175.900 0.004 0.000 0.961 64 Y CA -0.589 57.514 58.100 0.005 0.000 1.330 64 Y CB 0.699 39.161 38.460 0.003 0.000 1.269 64 Y HN -0.120 nan 8.280 nan 0.000 0.566 65 K N 0.729 121.159 120.400 0.051 0.000 2.113 65 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 65 K C 0.626 177.252 176.600 0.043 0.000 1.047 65 K CA 1.696 58.008 56.287 0.042 0.000 0.928 65 K CB 0.137 32.642 32.500 0.010 0.000 0.716 65 K HN 0.323 nan 8.250 nan 0.000 0.446 66 Q N -0.191 119.632 119.800 0.038 0.000 2.465 66 Q HA 0.323 4.663 4.340 -0.000 0.000 0.361 66 Q C -0.077 175.959 176.000 0.059 0.000 0.957 66 Q CA 0.249 56.073 55.803 0.035 0.000 1.065 66 Q CB 0.838 29.585 28.738 0.015 0.000 1.274 66 Q HN 0.436 nan 8.270 nan 0.000 0.421 67 G N 0.192 109.043 108.800 0.084 0.000 2.641 67 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 67 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 67 G C -0.754 174.229 174.900 0.139 0.000 1.315 67 G CA -0.768 44.380 45.100 0.080 0.000 0.907 67 G HN 0.340 nan 8.290 nan 0.000 0.572 68 L N 0.458 121.707 121.223 0.043 0.000 2.276 68 L HA 0.332 4.672 4.340 -0.000 0.000 0.286 68 L C 1.480 178.359 176.870 0.015 0.000 1.024 68 L CA -0.585 54.270 54.840 0.024 0.000 0.826 68 L CB 1.562 43.524 42.059 -0.163 0.000 1.211 68 L HN 0.701 nan 8.230 nan 0.000 0.422 69 Q N 2.366 122.208 119.800 0.070 0.000 2.050 69 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 69 Q C 1.265 177.266 176.000 0.002 0.000 0.980 69 Q CA 1.860 57.682 55.803 0.033 0.000 0.840 69 Q CB 0.144 28.909 28.738 0.045 0.000 0.898 69 Q HN 0.890 nan 8.270 nan 0.000 0.424 70 G N -1.524 107.277 108.800 0.002 0.000 4.706 70 G HA2 0.034 3.994 3.960 -0.000 0.000 0.223 70 G HA3 0.034 3.994 3.960 -0.000 0.000 0.223 70 G C -0.575 174.315 174.900 -0.016 0.000 0.812 70 G CA -0.478 44.606 45.100 -0.026 0.000 1.222 70 G HN 0.089 nan 8.290 nan 0.000 0.732 71 Q N 0.547 120.344 119.800 -0.005 0.000 2.837 71 Q HA 0.427 4.767 4.340 -0.000 0.000 0.187 71 Q C -0.106 175.879 176.000 -0.024 0.000 1.175 71 Q CA 0.479 56.288 55.803 0.011 0.000 1.271 71 Q CB 0.568 29.326 28.738 0.034 0.000 1.349 71 Q HN 0.262 nan 8.270 nan 0.000 0.694 72 D N -0.835 119.561 120.400 -0.007 0.000 2.350 72 D HA 0.507 5.147 4.640 -0.000 0.000 0.245 72 D C -1.206 175.097 176.300 0.006 0.000 1.036 72 D CA -0.381 53.628 54.000 0.015 0.000 0.848 72 D CB 1.892 42.717 40.800 0.042 0.000 1.307 72 D HN 0.077 nan 8.370 nan 0.000 0.469 73 V N 2.203 122.143 119.914 0.043 0.000 2.577 73 V HA 0.288 4.408 4.120 -0.000 0.000 0.303 73 V C -0.903 175.247 176.094 0.092 0.000 1.042 73 V CA -0.915 61.416 62.300 0.051 0.000 0.872 73 V CB 1.956 33.789 31.823 0.017 0.000 0.998 73 V HN 0.403 nan 8.190 nan 0.000 0.423 74 F N 6.843 126.758 119.950 -0.057 0.000 2.313 74 F HA 0.651 5.178 4.527 -0.000 0.000 0.369 74 F C -0.052 175.687 175.800 -0.101 0.000 1.109 74 F CA -0.931 57.006 58.000 -0.106 0.000 1.132 74 F CB 1.300 40.262 39.000 -0.064 0.000 1.291 74 F HN 0.387 nan 8.300 nan 0.000 0.496 75 V N 6.596 126.179 119.914 -0.552 0.000 2.481 75 V HA 0.808 4.928 4.120 -0.000 0.000 0.286 75 V C -1.279 174.462 176.094 -0.587 0.000 1.042 75 V CA -0.384 61.670 62.300 -0.410 0.000 0.928 75 V CB 1.452 33.167 31.823 -0.180 0.000 0.986 75 V HN 0.476 nan 8.190 nan 0.000 0.462 76 V N 5.738 125.395 119.914 -0.429 0.000 2.577 76 V HA 0.441 4.561 4.120 -0.000 0.000 0.303 76 V C -0.007 176.008 176.094 -0.131 0.000 1.042 76 V CA -0.865 61.158 62.300 -0.462 0.000 0.872 76 V CB 1.758 33.230 31.823 -0.584 0.000 0.998 76 V HN 1.039 nan 8.190 nan 0.000 0.423 77 K N 3.742 124.113 120.400 -0.048 0.000 2.349 77 K HA 0.207 4.527 4.320 -0.000 0.000 0.289 77 K C 0.564 177.239 176.600 0.124 0.000 1.064 77 K CA -0.260 56.051 56.287 0.040 0.000 0.947 77 K CB 0.862 33.403 32.500 0.068 0.000 1.007 77 K HN 0.654 nan 8.250 nan 0.000 0.478 78 E N 3.054 123.321 120.200 0.113 0.000 2.060 78 E HA 0.011 4.361 4.350 -0.000 0.000 0.189 78 E C 0.484 177.129 176.600 0.074 0.000 0.974 78 E CA 0.748 57.229 56.400 0.134 0.000 0.808 78 E CB -0.220 29.498 29.700 0.031 0.000 0.768 78 E HN 0.636 nan 8.360 nan 0.000 0.453 79 L N -3.533 117.708 121.223 0.030 0.000 3.170 79 L HA 0.451 4.791 4.340 -0.000 0.000 0.286 79 L C -1.225 175.643 176.870 -0.004 0.000 1.006 79 L CA -0.721 54.130 54.840 0.019 0.000 0.993 79 L CB 1.042 43.108 42.059 0.011 0.000 1.549 79 L HN -0.182 nan 8.230 nan 0.000 0.387 80 I N 2.102 122.668 120.570 -0.007 0.000 2.521 80 I HA 0.331 4.500 4.170 -0.000 0.000 0.277 80 I C -0.922 175.187 176.117 -0.013 0.000 1.054 80 I CA -0.523 60.761 61.300 -0.026 0.000 1.117 80 I CB 1.271 39.246 38.000 -0.042 0.000 1.217 80 I HN 0.858 nan 8.210 nan 0.000 0.469 81 D N 6.675 127.074 120.400 -0.003 0.000 2.370 81 D HA -0.012 4.628 4.640 -0.000 0.000 0.235 81 D C -1.899 174.400 176.300 -0.001 0.000 1.228 81 D CA -1.585 52.424 54.000 0.015 0.000 0.884 81 D CB 0.181 41.007 40.800 0.043 0.000 1.201 81 D HN 0.190 nan 8.370 nan 0.000 0.456 82 P HA -0.110 nan 4.420 nan 0.000 0.227 82 P C 0.124 177.418 177.300 -0.009 0.000 1.145 82 P CA 0.895 63.997 63.100 0.002 0.000 0.769 82 P CB 0.066 31.773 31.700 0.013 0.000 0.769 83 N N -2.039 116.651 118.700 -0.017 0.000 2.230 83 N HA 0.150 4.890 4.740 -0.000 0.000 0.202 83 N C 1.347 176.822 175.510 -0.059 0.000 1.119 83 N CA 0.790 53.819 53.050 -0.034 0.000 0.851 83 N CB 0.106 38.570 38.487 -0.037 0.000 0.990 83 N HN 0.075 nan 8.380 nan 0.000 0.497 84 G N 0.787 109.549 108.800 -0.062 0.000 2.205 84 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.261 84 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.261 84 G C 0.141 174.962 174.900 -0.132 0.000 0.980 84 G CA -0.004 45.042 45.100 -0.090 0.000 0.632 84 G HN 0.342 nan 8.290 nan 0.000 0.533 85 R N -0.133 120.292 120.500 -0.124 0.000 2.491 85 R HA 0.592 4.932 4.340 -0.000 0.000 0.283 85 R C 0.449 176.663 176.300 -0.143 0.000 1.072 85 R CA -0.294 55.712 56.100 -0.158 0.000 1.048 85 R CB 0.881 31.094 30.300 -0.146 0.000 0.983 85 R HN 0.307 nan 8.270 nan 0.000 0.450 86 L N 2.174 123.269 121.223 -0.212 0.000 2.259 86 L HA 0.254 4.594 4.340 -0.000 0.000 0.288 86 L C -0.647 176.197 176.870 -0.043 0.000 1.051 86 L CA -0.162 54.574 54.840 -0.173 0.000 0.824 86 L CB 0.973 42.823 42.059 -0.348 0.000 1.206 86 L HN 0.653 nan 8.230 nan 0.000 0.429 87 S N 3.159 118.873 115.700 0.024 0.000 2.488 87 S HA 0.221 4.691 4.470 -0.000 0.000 0.278 87 S C 0.084 174.698 174.600 0.023 0.000 1.259 87 S CA -0.058 58.208 58.200 0.110 0.000 1.061 87 S CB 0.803 63.978 63.200 -0.041 0.000 0.910 87 S HN 0.740 nan 8.310 nan 0.000 0.491 88 T N 2.469 117.094 114.554 0.119 0.000 2.901 88 T HA 0.700 5.050 4.350 -0.000 0.000 0.293 88 T C -1.312 173.443 174.700 0.092 0.000 1.084 88 T CA -0.578 61.568 62.100 0.077 0.000 1.008 88 T CB 1.036 69.967 68.868 0.105 0.000 1.170 88 T HN 0.290 nan 8.240 nan 0.000 0.509 89 V N 2.439 122.398 119.914 0.075 0.000 2.686 89 V HA 0.766 4.886 4.120 -0.000 0.000 0.306 89 V C 0.897 177.080 176.094 0.149 0.000 1.065 89 V CA -0.044 62.312 62.300 0.094 0.000 0.894 89 V CB 0.844 32.669 31.823 0.005 0.000 1.004 89 V HN 1.491 nan 8.190 nan 0.000 0.424 90 G N 2.881 111.765 108.800 0.140 0.000 2.791 90 G HA2 0.298 4.258 3.960 -0.000 0.000 0.256 90 G HA3 0.298 4.258 3.960 -0.000 0.000 0.256 90 G C 0.789 175.760 174.900 0.119 0.000 1.380 90 G CA 0.176 45.351 45.100 0.126 0.000 0.904 90 G HN 2.564 nan 8.290 nan 0.000 0.563 91 G N -3.094 105.778 108.800 0.121 0.000 2.181 91 G HA2 0.241 4.201 3.960 -0.000 0.000 0.152 91 G HA3 0.241 4.201 3.960 -0.000 0.000 0.152 91 G C 0.038 174.996 174.900 0.096 0.000 1.026 91 G CA 0.486 45.680 45.100 0.158 0.000 0.699 91 G HN 1.833 nan 8.290 nan 0.000 0.497 92 V N 0.746 120.669 119.914 0.016 0.000 2.713 92 V HA 0.934 5.054 4.120 -0.000 0.000 0.307 92 V C 0.603 176.712 176.094 0.025 0.000 1.052 92 V CA 0.131 62.396 62.300 -0.058 0.000 0.967 92 V CB 1.833 33.469 31.823 -0.312 0.000 1.019 92 V HN 0.945 nan 8.190 nan 0.000 0.459 93 T N -0.760 113.818 114.554 0.040 0.000 2.952 93 T HA 0.399 4.749 4.350 -0.000 0.000 0.305 93 T C 0.579 175.337 174.700 0.097 0.000 1.064 93 T CA -0.408 61.741 62.100 0.082 0.000 1.008 93 T CB 1.855 70.757 68.868 0.057 0.000 1.078 93 T HN 0.871 nan 8.240 nan 0.000 0.459 94 K N 2.005 122.476 120.400 0.118 0.000 2.413 94 K HA -0.473 3.846 4.320 -0.000 0.000 0.205 94 K C 1.342 177.993 176.600 0.085 0.000 0.830 94 K CA 2.714 59.061 56.287 0.100 0.000 0.991 94 K CB -0.838 31.697 32.500 0.058 0.000 1.171 94 K HN 0.871 nan 8.250 nan 0.000 0.553 95 K N -0.579 119.855 120.400 0.056 0.000 2.344 95 K HA -0.113 4.207 4.320 -0.000 0.000 0.440 95 K C -0.654 175.962 176.600 0.027 0.000 0.349 95 K CA 1.406 57.717 56.287 0.040 0.000 1.961 95 K CB -2.037 30.488 32.500 0.042 0.000 0.504 95 K HN 0.526 nan 8.250 nan 0.000 0.335 96 N N 2.114 120.829 118.700 0.025 0.000 2.683 96 N HA 0.059 4.798 4.740 -0.000 0.000 0.256 96 N C -0.533 174.987 175.510 0.016 0.000 1.270 96 N CA 0.210 53.270 53.050 0.017 0.000 0.954 96 N CB -0.559 37.936 38.487 0.014 0.000 1.289 96 N HN 0.343 nan 8.380 nan 0.000 0.508 97 N N 1.195 119.906 118.700 0.019 0.000 2.457 97 N HA 0.072 4.812 4.740 -0.000 0.000 0.250 97 N C 0.753 176.270 175.510 0.011 0.000 0.982 97 N CA -0.491 52.569 53.050 0.016 0.000 0.941 97 N CB 1.099 39.600 38.487 0.022 0.000 1.120 97 N HN 0.349 nan 8.380 nan 0.000 0.505 98 Q N 1.523 121.327 119.800 0.006 0.000 2.141 98 Q HA 0.491 4.831 4.340 -0.000 0.000 0.207 98 Q C -0.590 175.409 176.000 -0.002 0.000 0.996 98 Q CA -0.141 55.664 55.803 0.003 0.000 0.850 98 Q CB 0.223 28.961 28.738 0.001 0.000 0.952 98 Q HN 0.300 nan 8.270 nan 0.000 0.512 99 S N -0.731 114.964 115.700 -0.008 0.000 2.579 99 S HA 0.358 4.828 4.470 -0.000 0.000 0.290 99 S C -1.569 173.018 174.600 -0.022 0.000 1.123 99 S CA -0.655 57.535 58.200 -0.017 0.000 0.894 99 S CB 1.868 65.059 63.200 -0.015 0.000 1.095 99 S HN 0.331 nan 8.310 nan 0.000 0.450 100 S N 1.849 117.529 115.700 -0.033 0.000 2.440 100 S HA 0.201 4.671 4.470 -0.000 0.000 0.142 100 S C -0.750 173.818 174.600 -0.054 0.000 1.578 100 S CA -0.449 57.729 58.200 -0.037 0.000 1.260 100 S CB 0.165 63.346 63.200 -0.032 0.000 1.407 100 S HN 0.691 nan 8.310 nan 0.000 0.392 101 E N 2.933 123.100 120.200 -0.055 0.000 2.037 101 E HA 0.114 4.464 4.350 -0.000 0.000 0.253 101 E C 0.186 176.743 176.600 -0.071 0.000 1.265 101 E CA 0.284 56.641 56.400 -0.071 0.000 0.972 101 E CB 0.016 29.680 29.700 -0.059 0.000 1.054 101 E HN 0.597 nan 8.360 nan 0.000 0.432 102 T N 1.482 115.984 114.554 -0.087 0.000 2.885 102 T HA 0.451 4.801 4.350 -0.000 0.000 0.285 102 T C -0.295 174.345 174.700 -0.099 0.000 1.019 102 T CA -1.151 60.901 62.100 -0.080 0.000 1.010 102 T CB 1.321 70.150 68.868 -0.066 0.000 1.022 102 T HN 0.209 nan 8.240 nan 0.000 0.466 103 N N 1.637 120.285 118.700 -0.087 0.000 2.424 103 N HA 0.592 5.332 4.740 -0.000 0.000 0.271 103 N C -1.039 174.412 175.510 -0.098 0.000 0.985 103 N CA -0.578 52.424 53.050 -0.079 0.000 0.921 103 N CB 0.793 39.250 38.487 -0.050 0.000 1.149 103 N HN 0.535 nan 8.380 nan 0.000 0.492 104 I N 1.542 122.099 120.570 -0.022 0.000 2.577 104 I HA 0.203 4.373 4.170 -0.000 0.000 0.305 104 I C 0.280 176.420 176.117 0.038 0.000 0.986 104 I CA -0.697 60.589 61.300 -0.024 0.000 1.189 104 I CB 0.670 38.736 38.000 0.111 0.000 1.355 104 I HN 0.393 nan 8.210 nan 0.000 0.476 105 H N 4.702 123.804 119.070 0.054 0.000 2.742 105 H HA 0.334 4.890 4.556 -0.000 0.000 0.302 105 H C -0.675 174.663 175.328 0.016 0.000 1.069 105 H CA -0.548 55.520 56.048 0.034 0.000 1.446 105 H CB 1.101 30.871 29.762 0.014 0.000 1.462 105 H HN 0.268 nan 8.280 nan 0.000 0.499 106 L N 6.103 127.413 121.223 0.145 0.000 2.301 106 L HA 0.243 4.583 4.340 -0.000 0.000 0.278 106 L C -1.286 175.566 176.870 -0.030 0.000 1.022 106 L CA -0.787 54.064 54.840 0.018 0.000 0.854 106 L CB 0.588 42.649 42.059 0.005 0.000 1.226 106 L HN 0.360 nan 8.230 nan 0.000 0.429 107 L N 6.555 127.741 121.223 -0.061 0.000 2.265 107 L HA 0.587 4.927 4.340 -0.000 0.000 0.288 107 L C -0.951 175.828 176.870 -0.152 0.000 1.058 107 L CA -0.017 54.773 54.840 -0.082 0.000 0.809 107 L CB 1.420 43.441 42.059 -0.063 0.000 1.179 107 L HN 0.369 nan 8.230 nan 0.000 0.429 108 V N 5.224 125.025 119.914 -0.188 0.000 2.357 108 V HA 0.450 4.570 4.120 -0.000 0.000 0.284 108 V C -0.505 175.488 176.094 -0.168 0.000 1.018 108 V CA -0.616 61.501 62.300 -0.305 0.000 0.841 108 V CB 1.282 32.673 31.823 -0.720 0.000 0.991 108 V HN 0.791 nan 8.190 nan 0.000 0.437 109 N N 4.074 122.691 118.700 -0.137 0.000 2.501 109 N HA 0.340 5.080 4.740 -0.000 0.000 0.245 109 N C -0.452 175.022 175.510 -0.060 0.000 0.974 109 N CA -0.441 52.564 53.050 -0.074 0.000 0.941 109 N CB 1.129 39.579 38.487 -0.061 0.000 1.122 109 N HN 0.524 nan 8.380 nan 0.000 0.507 110 K N 1.920 122.305 120.400 -0.024 0.000 2.276 110 K HA 0.228 4.548 4.320 -0.000 0.000 0.283 110 K C 0.213 176.809 176.600 -0.006 0.000 1.044 110 K CA -0.433 55.850 56.287 -0.007 0.000 0.944 110 K CB 1.075 33.592 32.500 0.029 0.000 1.012 110 K HN 0.334 nan 8.250 nan 0.000 0.472 111 L N 1.735 122.954 121.223 -0.006 0.000 2.728 111 L HA 0.045 4.385 4.340 -0.000 0.000 0.238 111 L C 0.661 177.533 176.870 0.003 0.000 1.143 111 L CA 0.296 55.134 54.840 -0.003 0.000 0.937 111 L CB -0.872 41.183 42.059 -0.007 0.000 1.225 111 L HN 0.767 nan 8.230 nan 0.000 0.507 112 D N 1.473 121.879 120.400 0.009 0.000 2.622 112 D HA 0.054 4.694 4.640 -0.000 0.000 0.227 112 D C 1.016 177.320 176.300 0.008 0.000 1.159 112 D CA 1.595 55.602 54.000 0.012 0.000 0.865 112 D CB 1.313 42.122 40.800 0.016 0.000 1.207 112 D HN 0.346 nan 8.370 nan 0.000 0.492 113 G N 2.625 111.429 108.800 0.008 0.000 2.598 113 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.269 113 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.269 113 G C 0.875 175.776 174.900 0.002 0.000 1.289 113 G CA 0.459 45.561 45.100 0.005 0.000 0.926 113 G HN 0.948 nan 8.290 nan 0.000 0.567 114 G N -0.320 108.480 108.800 0.000 0.000 2.985 114 G HA2 0.307 4.266 3.960 -0.000 0.000 0.209 114 G HA3 0.307 4.266 3.960 -0.000 0.000 0.209 114 G C 0.643 175.542 174.900 -0.002 0.000 1.165 114 G CA 0.816 45.915 45.100 -0.002 0.000 0.776 114 G HN 0.843 nan 8.290 nan 0.000 0.541 115 N N -0.600 118.100 118.700 -0.000 0.000 2.364 115 N HA 0.569 5.309 4.740 -0.000 0.000 0.264 115 N C -0.816 174.693 175.510 -0.001 0.000 1.263 115 N CA -0.578 52.471 53.050 -0.001 0.000 0.959 115 N CB 1.214 39.701 38.487 0.001 0.000 1.204 115 N HN 0.026 nan 8.380 nan 0.000 0.550 116 L N 0.573 121.796 121.223 -0.002 0.000 2.435 116 L HA 0.204 4.544 4.340 -0.000 0.000 0.259 116 L C -1.448 175.421 176.870 -0.000 0.000 1.563 116 L CA -0.362 54.476 54.840 -0.003 0.000 0.789 116 L CB 0.503 42.557 42.059 -0.008 0.000 0.989 116 L HN 0.443 nan 8.230 nan 0.000 0.522 117 D N 3.003 123.406 120.400 0.006 0.000 2.597 117 D HA 0.191 4.831 4.640 -0.000 0.000 0.228 117 D C 0.717 177.029 176.300 0.021 0.000 1.120 117 D CA 0.290 54.297 54.000 0.012 0.000 1.083 117 D CB 0.825 41.634 40.800 0.015 0.000 1.116 117 D HN 0.519 nan 8.370 nan 0.000 0.487 118 A N 1.442 124.269 122.820 0.011 0.000 2.296 118 A HA 0.572 4.891 4.320 -0.000 0.000 0.264 118 A C 0.711 178.312 177.584 0.029 0.000 1.097 118 A CA -0.299 51.745 52.037 0.012 0.000 0.811 118 A CB 1.053 20.047 19.000 -0.010 0.000 1.072 118 A HN 0.345 nan 8.150 nan 0.000 0.495 119 T N -0.331 114.246 114.554 0.038 0.000 2.853 119 T HA 0.489 4.839 4.350 -0.000 0.000 0.311 119 T C -1.383 173.340 174.700 0.038 0.000 1.307 119 T CA -0.819 61.316 62.100 0.059 0.000 1.019 119 T CB 1.102 70.052 68.868 0.136 0.000 1.264 119 T HN 0.564 nan 8.240 nan 0.000 0.497 120 N N 2.672 121.390 118.700 0.030 0.000 2.419 120 N HA 0.643 5.383 4.740 -0.000 0.000 0.277 120 N C -1.137 174.400 175.510 0.045 0.000 1.006 120 N CA -0.272 52.782 53.050 0.006 0.000 0.923 120 N CB 1.515 39.983 38.487 -0.033 0.000 1.140 120 N HN 0.669 nan 8.380 nan 0.000 0.488 121 D N -0.501 119.934 120.400 0.058 0.000 2.732 121 D HA 0.542 5.181 4.640 -0.000 0.000 0.292 121 D C -0.912 175.463 176.300 0.125 0.000 1.135 121 D CA -0.300 53.761 54.000 0.102 0.000 1.071 121 D CB 1.487 42.382 40.800 0.158 0.000 1.457 121 D HN 0.453 nan 8.370 nan 0.000 0.547 122 S N -0.604 115.187 115.700 0.151 0.000 2.671 122 S HA 0.781 5.251 4.470 -0.000 0.000 0.299 122 S C -1.140 173.605 174.600 0.241 0.000 1.116 122 S CA -0.775 57.536 58.200 0.185 0.000 0.912 122 S CB 1.988 65.275 63.200 0.144 0.000 1.130 122 S HN 0.366 nan 8.310 nan 0.000 0.501 123 F N 1.087 121.045 119.950 0.013 0.000 2.585 123 F HA 0.634 5.161 4.527 -0.000 0.000 0.319 123 F C -1.247 174.539 175.800 -0.024 0.000 1.165 123 F CA -1.262 56.732 58.000 -0.010 0.000 0.949 123 F CB 1.447 40.434 39.000 -0.023 0.000 1.218 123 F HN 0.706 nan 8.300 nan 0.000 0.453 124 L N 6.547 127.407 121.223 -0.604 0.000 2.399 124 L HA 0.684 5.024 4.340 -0.000 0.000 0.266 124 L C -1.165 175.274 176.870 -0.719 0.000 1.114 124 L CA -0.202 54.335 54.840 -0.504 0.000 0.804 124 L CB 0.946 42.820 42.059 -0.308 0.000 1.146 124 L HN 0.549 nan 8.230 nan 0.000 0.451 125 I N 4.469 124.803 120.570 -0.395 0.000 2.529 125 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 125 I C 0.233 176.238 176.117 -0.186 0.000 1.088 125 I CA -0.577 60.537 61.300 -0.310 0.000 1.062 125 I CB 1.726 39.600 38.000 -0.211 0.000 1.218 125 I HN 0.637 nan 8.210 nan 0.000 0.442 126 N N 4.220 122.818 118.700 -0.170 0.000 2.106 126 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 126 N C 0.412 175.876 175.510 -0.076 0.000 1.029 126 N CA 1.293 54.278 53.050 -0.109 0.000 0.848 126 N CB 0.085 38.515 38.487 -0.096 0.000 1.007 126 N HN 0.512 nan 8.380 nan 0.000 0.423 127 K N 0.777 121.130 120.400 -0.078 0.000 2.098 127 K HA 0.187 4.507 4.320 -0.000 0.000 0.244 127 K C 1.224 177.801 176.600 -0.039 0.000 1.014 127 K CA -0.239 56.020 56.287 -0.047 0.000 0.917 127 K CB 1.158 33.634 32.500 -0.040 0.000 1.072 127 K HN 0.001 nan 8.250 nan 0.000 0.477 128 E N 0.697 120.885 120.200 -0.020 0.000 2.140 128 E HA -0.071 4.278 4.350 -0.000 0.000 0.191 128 E C -0.235 176.361 176.600 -0.006 0.000 0.973 128 E CA 0.651 57.043 56.400 -0.014 0.000 0.829 128 E CB 0.478 30.175 29.700 -0.006 0.000 0.781 128 E HN 0.450 nan 8.360 nan 0.000 0.466 129 E N 1.421 121.622 120.200 0.001 0.000 2.155 129 E HA 0.293 4.643 4.350 -0.000 0.000 0.264 129 E C -1.544 175.061 176.600 0.008 0.000 0.886 129 E CA -0.311 56.097 56.400 0.013 0.000 0.752 129 E CB 1.945 31.661 29.700 0.027 0.000 1.133 129 E HN -0.146 nan 8.360 nan 0.000 0.414 130 V N 3.388 123.306 119.914 0.008 0.000 2.994 130 V HA 0.570 4.690 4.120 -0.000 0.000 0.318 130 V C -0.690 175.419 176.094 0.026 0.000 1.085 130 V CA -0.371 61.926 62.300 -0.004 0.000 0.998 130 V CB 2.160 33.974 31.823 -0.015 0.000 1.063 130 V HN 0.786 nan 8.190 nan 0.000 0.447 131 S N 4.624 120.340 115.700 0.026 0.000 2.475 131 S HA 0.385 4.855 4.470 -0.000 0.000 0.298 131 S C 0.546 175.200 174.600 0.090 0.000 1.119 131 S CA -0.544 57.702 58.200 0.076 0.000 1.085 131 S CB 1.496 64.766 63.200 0.117 0.000 1.028 131 S HN 0.763 nan 8.310 nan 0.000 0.489 132 L N 2.297 123.581 121.223 0.102 0.000 2.197 132 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 132 L C 2.373 179.338 176.870 0.159 0.000 1.095 132 L CA 1.894 56.799 54.840 0.108 0.000 0.764 132 L CB -0.731 41.389 42.059 0.101 0.000 0.897 132 L HN 0.971 nan 8.230 nan 0.000 0.436 133 K N -0.536 119.986 120.400 0.202 0.000 2.026 133 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 133 K C 2.150 178.975 176.600 0.375 0.000 1.048 133 K CA 1.823 58.296 56.287 0.310 0.000 0.929 133 K CB -0.234 32.469 32.500 0.339 0.000 0.713 133 K HN 0.449 nan 8.250 nan 0.000 0.439 134 E N 0.345 120.651 120.200 0.176 0.000 2.150 134 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 134 E C 1.976 178.582 176.600 0.011 0.000 0.985 134 E CA 0.838 57.079 56.400 -0.264 0.000 0.814 134 E CB 0.046 29.335 29.700 -0.685 0.000 0.752 134 E HN 0.322 nan 8.360 nan 0.000 0.466 135 L N 1.182 122.463 121.223 0.096 0.000 1.973 135 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 135 L C 2.699 179.623 176.870 0.089 0.000 1.073 135 L CA 1.662 56.579 54.840 0.129 0.000 0.746 135 L CB -0.985 41.120 42.059 0.076 0.000 0.891 135 L HN 0.310 nan 8.230 nan 0.000 0.433 136 D N 0.310 120.777 120.400 0.112 0.000 2.127 136 D HA -0.311 4.328 4.640 -0.000 0.000 0.190 136 D C 2.143 178.547 176.300 0.173 0.000 1.000 136 D CA 1.920 55.979 54.000 0.099 0.000 0.839 136 D CB -0.190 40.724 40.800 0.189 0.000 0.955 136 D HN 0.196 nan 8.370 nan 0.000 0.446 137 F N 1.716 121.828 119.950 0.271 0.000 2.000 137 F HA -0.238 4.289 4.527 -0.000 0.000 0.296 137 F C 2.584 178.501 175.800 0.196 0.000 1.159 137 F CA 1.930 60.142 58.000 0.354 0.000 1.183 137 F CB -0.306 38.956 39.000 0.437 0.000 0.959 137 F HN -0.165 nan 8.300 nan 0.000 0.490 138 K N 0.739 121.397 120.400 0.430 0.000 2.071 138 K HA -0.273 4.047 4.320 -0.000 0.000 0.217 138 K C 2.108 178.782 176.600 0.122 0.000 1.054 138 K CA 2.427 58.903 56.287 0.315 0.000 0.937 138 K CB -1.300 31.467 32.500 0.444 0.000 0.719 138 K HN 0.460 nan 8.250 nan 0.000 0.454 139 I N 0.841 121.366 120.570 -0.076 0.000 2.069 139 I HA -0.347 3.822 4.170 -0.000 0.000 0.237 139 I C 2.633 178.580 176.117 -0.283 0.000 1.053 139 I CA 1.561 62.648 61.300 -0.355 0.000 1.311 139 I CB -0.431 37.275 38.000 -0.490 0.000 1.030 139 I HN 0.243 nan 8.210 nan 0.000 0.398 140 R N 0.701 120.997 120.500 -0.340 0.000 2.103 140 R HA -0.256 4.084 4.340 -0.000 0.000 0.242 140 R C 2.295 178.385 176.300 -0.350 0.000 1.142 140 R CA 1.710 57.543 56.100 -0.444 0.000 0.960 140 R CB -0.502 29.361 30.300 -0.729 0.000 0.858 140 R HN 0.307 nan 8.270 nan 0.000 0.439 141 K N 1.117 121.329 120.400 -0.313 0.000 2.044 141 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 141 K C 2.214 178.737 176.600 -0.128 0.000 1.049 141 K CA 1.672 57.809 56.287 -0.248 0.000 0.927 141 K CB -0.049 32.317 32.500 -0.223 0.000 0.713 141 K HN 0.147 nan 8.250 nan 0.000 0.443 142 Q N 0.099 119.862 119.800 -0.062 0.000 2.030 142 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 142 Q C 2.056 178.090 176.000 0.056 0.000 0.986 142 Q CA 1.870 57.691 55.803 0.029 0.000 0.843 142 Q CB -0.135 28.653 28.738 0.083 0.000 0.904 142 Q HN 0.350 nan 8.270 nan 0.000 0.420 143 L N -0.144 121.034 121.223 -0.075 0.000 2.263 143 L HA -0.206 4.134 4.340 -0.000 0.000 0.216 143 L C 2.140 178.964 176.870 -0.076 0.000 1.111 143 L CA 0.540 55.318 54.840 -0.104 0.000 0.773 143 L CB -0.282 41.580 42.059 -0.328 0.000 0.906 143 L HN 0.149 nan 8.230 nan 0.000 0.439 144 V N -0.722 119.106 119.914 -0.142 0.000 2.500 144 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 144 V C 2.209 178.258 176.094 -0.075 0.000 1.039 144 V CA 1.276 63.477 62.300 -0.167 0.000 1.053 144 V CB 0.031 31.701 31.823 -0.255 0.000 0.695 144 V HN 0.412 nan 8.190 nan 0.000 0.463 145 E N 0.241 120.410 120.200 -0.051 0.000 2.033 145 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 145 E C 1.737 178.297 176.600 -0.067 0.000 0.979 145 E CA 0.835 57.213 56.400 -0.036 0.000 0.802 145 E CB -0.064 29.622 29.700 -0.023 0.000 0.763 145 E HN 0.453 nan 8.360 nan 0.000 0.449 146 K N -0.181 120.172 120.400 -0.078 0.000 2.417 146 K HA 0.065 4.385 4.320 -0.000 0.000 0.196 146 K C -0.161 175.921 176.600 -0.864 0.000 1.023 146 K CA 0.271 56.338 56.287 -0.367 0.000 1.122 146 K CB 0.501 32.792 32.500 -0.348 0.000 0.850 146 K HN 0.193 nan 8.250 nan 0.000 0.521 147 Y N -1.169 119.086 120.300 -0.074 0.000 2.957 147 Y HA 0.178 4.728 4.550 -0.000 0.000 0.274 147 Y C 0.821 176.673 175.900 -0.080 0.000 1.065 147 Y CA -0.524 57.529 58.100 -0.078 0.000 1.273 147 Y CB 0.802 39.200 38.460 -0.102 0.000 1.358 147 Y HN 0.091 nan 8.280 nan 0.000 0.585 148 G N 1.700 110.505 108.800 0.008 0.000 2.390 148 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.299 148 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.299 148 G C 0.127 175.025 174.900 -0.004 0.000 1.002 148 G CA 0.500 45.607 45.100 0.011 0.000 0.979 148 G HN 0.293 nan 8.290 nan 0.000 0.513 149 L N -0.608 120.563 121.223 -0.087 0.000 2.473 149 L HA 0.523 4.863 4.340 -0.000 0.000 0.265 149 L C 1.093 177.892 176.870 -0.118 0.000 1.243 149 L CA -0.674 54.019 54.840 -0.245 0.000 0.822 149 L CB -0.431 41.294 42.059 -0.556 0.000 1.101 149 L HN 0.597 nan 8.230 nan 0.000 0.507 150 Y N 0.865 121.152 120.300 -0.022 0.000 2.976 150 Y HA -0.124 4.426 4.550 -0.000 0.000 0.209 150 Y C 0.383 176.360 175.900 0.129 0.000 1.200 150 Y CA 1.322 59.436 58.100 0.023 0.000 0.840 150 Y CB -1.945 36.524 38.460 0.015 0.000 1.185 150 Y HN 0.690 nan 8.280 nan 0.000 0.445 151 Q N -1.148 118.781 119.800 0.215 0.000 2.503 151 Q HA 0.505 4.845 4.340 -0.000 0.000 0.268 151 Q C 0.719 176.781 176.000 0.103 0.000 0.982 151 Q CA 0.133 56.034 55.803 0.163 0.000 0.907 151 Q CB 1.594 30.428 28.738 0.161 0.000 1.467 151 Q HN 0.709 nan 8.270 nan 0.000 0.394 152 G N 1.581 110.427 108.800 0.077 0.000 4.230 152 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.340 152 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.340 152 G C 0.596 175.540 174.900 0.072 0.000 1.315 152 G CA 1.788 46.925 45.100 0.062 0.000 1.033 152 G HN 1.450 nan 8.290 nan 0.000 0.741 153 T N -3.763 110.839 114.554 0.079 0.000 3.407 153 T HA 0.569 4.918 4.350 -0.000 0.000 0.308 153 T C 0.508 175.275 174.700 0.112 0.000 0.919 153 T CA 1.304 63.461 62.100 0.095 0.000 0.960 153 T CB 0.417 69.334 68.868 0.080 0.000 1.193 153 T HN 1.305 nan 8.240 nan 0.000 0.568 154 S N 1.566 117.324 115.700 0.096 0.000 2.681 154 S HA 0.407 4.877 4.470 -0.000 0.000 0.313 154 S C 0.823 175.486 174.600 0.105 0.000 1.137 154 S CA -0.527 57.719 58.200 0.076 0.000 1.045 154 S CB 0.418 63.633 63.200 0.025 0.000 1.208 154 S HN 0.581 nan 8.310 nan 0.000 0.523 155 K N 3.724 124.207 120.400 0.138 0.000 2.412 155 K HA 0.159 4.479 4.320 -0.000 0.000 0.201 155 K C -0.706 175.851 176.600 -0.072 0.000 1.275 155 K CA 0.084 56.432 56.287 0.101 0.000 0.910 155 K CB 0.159 32.591 32.500 -0.114 0.000 1.346 155 K HN 0.553 nan 8.250 nan 0.000 0.490 156 Y N 0.119 120.467 120.300 0.080 0.000 2.320 156 Y HA 0.531 5.081 4.550 -0.000 0.000 0.324 156 Y C 0.850 176.748 175.900 -0.003 0.000 1.190 156 Y CA 0.418 58.543 58.100 0.041 0.000 1.215 156 Y CB 1.873 40.347 38.460 0.022 0.000 1.221 156 Y HN 0.327 nan 8.280 nan 0.000 0.486 157 G N 1.117 109.984 108.800 0.112 0.000 2.356 157 G HA2 0.436 4.396 3.960 -0.000 0.000 0.281 157 G HA3 0.436 4.396 3.960 -0.000 0.000 0.281 157 G C -1.916 172.980 174.900 -0.006 0.000 1.246 157 G CA -1.065 44.047 45.100 0.020 0.000 0.889 157 G HN 0.540 nan 8.290 nan 0.000 0.486 158 K N 0.238 120.606 120.400 -0.053 0.000 2.592 158 K HA 0.389 4.709 4.320 -0.000 0.000 0.265 158 K C -1.364 175.181 176.600 -0.091 0.000 1.006 158 K CA -0.678 55.575 56.287 -0.056 0.000 0.907 158 K CB 1.202 33.685 32.500 -0.028 0.000 1.309 158 K HN 0.512 nan 8.250 nan 0.000 0.452 159 I N 3.599 124.103 120.570 -0.111 0.000 2.395 159 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 159 I C -0.138 175.921 176.117 -0.098 0.000 1.023 159 I CA -0.333 60.886 61.300 -0.136 0.000 1.350 159 I CB 1.585 39.481 38.000 -0.173 0.000 1.409 159 I HN 0.518 nan 8.210 nan 0.000 0.507 160 T N 6.348 120.846 114.554 -0.094 0.000 2.809 160 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 160 T C -0.278 174.383 174.700 -0.065 0.000 0.992 160 T CA -0.512 61.549 62.100 -0.065 0.000 0.957 160 T CB 1.394 70.231 68.868 -0.051 0.000 0.942 160 T HN 0.112 nan 8.240 nan 0.000 0.439 161 I N 2.766 123.306 120.570 -0.049 0.000 2.488 161 I HA 0.463 4.632 4.170 -0.000 0.000 0.299 161 I C -0.371 175.734 176.117 -0.020 0.000 0.984 161 I CA -0.996 60.280 61.300 -0.039 0.000 1.250 161 I CB 1.170 39.151 38.000 -0.031 0.000 1.389 161 I HN 0.518 nan 8.210 nan 0.000 0.488 162 I N 5.953 126.516 120.570 -0.011 0.000 2.390 162 I HA 0.209 4.379 4.170 -0.000 0.000 0.283 162 I C -0.537 175.582 176.117 0.003 0.000 1.016 162 I CA -0.254 61.044 61.300 -0.003 0.000 1.151 162 I CB 1.049 39.050 38.000 0.002 0.000 1.293 162 I HN 0.190 nan 8.210 nan 0.000 0.458 163 L N 6.514 127.739 121.223 0.004 0.000 2.437 163 L HA 0.194 4.533 4.340 -0.000 0.000 0.243 163 L C 0.400 177.273 176.870 0.006 0.000 1.346 163 L CA 0.161 55.005 54.840 0.006 0.000 1.233 163 L CB -1.926 40.137 42.059 0.008 0.000 1.436 163 L HN 0.702 nan 8.230 nan 0.000 0.416 164 N N 2.154 120.857 118.700 0.005 0.000 2.705 164 N HA -0.225 4.515 4.740 -0.000 0.000 0.302 164 N C 1.251 176.764 175.510 0.005 0.000 1.168 164 N CA 0.399 53.452 53.050 0.005 0.000 0.760 164 N CB -0.098 38.391 38.487 0.003 0.000 0.986 164 N HN 0.843 nan 8.380 nan 0.000 0.568 165 G N 1.236 110.039 108.800 0.006 0.000 2.483 165 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.309 165 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.309 165 G C 0.974 175.876 174.900 0.004 0.000 0.908 165 G CA 0.862 45.965 45.100 0.005 0.000 0.943 165 G HN 0.804 nan 8.290 nan 0.000 0.511 166 G N -2.163 106.640 108.800 0.005 0.000 2.958 166 G HA2 0.492 4.452 3.960 -0.000 0.000 0.225 166 G HA3 0.492 4.452 3.960 -0.000 0.000 0.225 166 G C 0.549 175.453 174.900 0.006 0.000 1.036 166 G CA 0.788 45.891 45.100 0.005 0.000 0.880 166 G HN 0.447 nan 8.290 nan 0.000 0.557 167 K N -1.083 119.320 120.400 0.005 0.000 2.889 167 K HA 0.346 4.665 4.320 -0.000 0.000 0.290 167 K C -1.797 174.805 176.600 0.003 0.000 1.035 167 K CA -0.647 55.643 56.287 0.005 0.000 0.776 167 K CB 1.338 33.842 32.500 0.008 0.000 1.457 167 K HN 0.039 nan 8.250 nan 0.000 0.363 168 K N 1.914 122.316 120.400 0.003 0.000 2.695 168 K HA 0.220 4.540 4.320 -0.000 0.000 0.255 168 K C -1.458 175.141 176.600 -0.001 0.000 1.016 168 K CA -0.078 56.208 56.287 -0.001 0.000 0.928 168 K CB 1.313 33.811 32.500 -0.004 0.000 1.235 168 K HN 0.407 nan 8.250 nan 0.000 0.467 169 Q N 3.762 123.561 119.800 -0.002 0.000 2.368 169 Q HA 0.138 4.478 4.340 -0.000 0.000 0.256 169 Q C -0.887 175.106 176.000 -0.011 0.000 0.980 169 Q CA -0.473 55.329 55.803 -0.001 0.000 0.887 169 Q CB 1.560 30.302 28.738 0.006 0.000 1.221 169 Q HN 0.543 nan 8.270 nan 0.000 0.458 170 E N 3.253 123.447 120.200 -0.009 0.000 2.179 170 E HA 0.492 4.842 4.350 -0.000 0.000 0.275 170 E C -0.659 175.933 176.600 -0.014 0.000 0.945 170 E CA -0.638 55.751 56.400 -0.019 0.000 0.792 170 E CB 1.591 31.281 29.700 -0.017 0.000 1.125 170 E HN 0.439 nan 8.360 nan 0.000 0.397 171 I N 2.859 123.412 120.570 -0.028 0.000 2.405 171 I HA 0.101 4.271 4.170 -0.000 0.000 0.280 171 I C -0.281 175.818 176.117 -0.031 0.000 1.027 171 I CA -0.898 60.389 61.300 -0.022 0.000 1.161 171 I CB 1.134 39.114 38.000 -0.033 0.000 1.300 171 I HN 0.640 nan 8.210 nan 0.000 0.463 172 D N 5.380 125.773 120.400 -0.011 0.000 2.443 172 D HA 0.026 4.665 4.640 -0.000 0.000 0.239 172 D C 0.625 176.915 176.300 -0.017 0.000 1.136 172 D CA 0.472 54.468 54.000 -0.006 0.000 0.879 172 D CB 1.150 41.960 40.800 0.017 0.000 1.195 172 D HN 0.409 nan 8.370 nan 0.000 0.443 173 L N 2.773 123.983 121.223 -0.021 0.000 2.607 173 L HA 0.263 4.602 4.340 -0.000 0.000 0.228 173 L C 2.313 179.183 176.870 -0.000 0.000 1.123 173 L CA 0.175 55.002 54.840 -0.021 0.000 0.890 173 L CB 0.119 42.132 42.059 -0.078 0.000 1.103 173 L HN 0.651 nan 8.230 nan 0.000 0.468 174 G N 0.844 109.628 108.800 -0.028 0.000 2.476 174 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 174 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 174 G C 0.193 174.978 174.900 -0.192 0.000 1.164 174 G CA 1.342 46.366 45.100 -0.128 0.000 0.768 174 G HN 0.505 nan 8.290 nan 0.000 0.560 175 D N -2.488 117.859 120.400 -0.089 0.000 2.744 175 D HA 0.408 5.048 4.640 -0.000 0.000 0.304 175 D C -0.423 175.879 176.300 0.004 0.000 1.179 175 D CA -0.998 52.940 54.000 -0.102 0.000 1.024 175 D CB 0.741 41.477 40.800 -0.107 0.000 1.453 175 D HN 0.030 nan 8.370 nan 0.000 0.529 176 K N -0.359 120.030 120.400 -0.018 0.000 2.336 176 K HA 0.189 4.509 4.320 -0.000 0.000 0.262 176 K C -0.190 176.433 176.600 0.038 0.000 0.992 176 K CA -0.646 55.687 56.287 0.077 0.000 0.927 176 K CB 0.383 32.730 32.500 -0.255 0.000 0.956 176 K HN 0.412 nan 8.250 nan 0.000 0.495 177 L N 3.062 124.383 121.223 0.162 0.000 2.483 177 L HA 0.000 4.340 4.340 -0.000 0.000 0.276 177 L C -0.609 176.217 176.870 -0.073 0.000 1.213 177 L CA 0.513 55.406 54.840 0.087 0.000 0.843 177 L CB 0.668 42.841 42.059 0.189 0.000 1.107 177 L HN 0.545 nan 8.230 nan 0.000 0.487 178 Q N 3.831 123.596 119.800 -0.057 0.000 2.313 178 Q HA 0.160 4.500 4.340 -0.000 0.000 0.266 178 Q C 0.729 176.710 176.000 -0.033 0.000 0.989 178 Q CA 0.520 56.255 55.803 -0.114 0.000 0.890 178 Q CB 0.212 28.938 28.738 -0.021 0.000 1.200 178 Q HN 0.600 nan 8.270 nan 0.000 0.396 179 F N 0.917 120.893 119.950 0.043 0.000 2.115 179 F HA -0.319 4.208 4.527 0.000 0.000 0.300 179 F C 1.779 177.620 175.800 0.068 0.000 1.092 179 F CA 1.001 59.031 58.000 0.050 0.000 1.245 179 F CB 0.046 39.060 39.000 0.023 0.000 0.995 179 F HN 0.579 nan 8.300 nan 0.000 0.481 180 E N 0.318 120.662 120.200 0.240 0.000 2.136 180 E HA -0.232 4.118 4.350 -0.000 0.000 0.202 180 E C 2.059 178.745 176.600 0.143 0.000 1.019 180 E CA 1.380 57.879 56.400 0.165 0.000 0.819 180 E CB -0.316 29.454 29.700 0.117 0.000 0.739 180 E HN 0.348 nan 8.360 nan 0.000 0.458 181 R N -0.502 120.076 120.500 0.130 0.000 2.153 181 R HA 0.103 4.442 4.340 -0.000 0.000 0.218 181 R C 1.857 178.242 176.300 0.142 0.000 1.072 181 R CA 0.812 56.983 56.100 0.117 0.000 0.990 181 R CB -0.261 30.096 30.300 0.094 0.000 0.889 181 R HN 0.294 nan 8.270 nan 0.000 0.452 182 M N 0.583 120.291 119.600 0.179 0.000 2.818 182 M HA -0.007 4.473 4.480 -0.000 0.000 0.226 182 M C 1.355 177.758 176.300 0.171 0.000 1.050 182 M CA 0.763 56.180 55.300 0.195 0.000 1.059 182 M CB 0.078 32.825 32.600 0.245 0.000 1.634 182 M HN 0.185 nan 8.290 nan 0.000 0.545 183 G N -0.990 107.900 108.800 0.150 0.000 3.079 183 G HA2 0.064 4.023 3.960 -0.000 0.000 0.233 183 G HA3 0.064 4.023 3.960 -0.000 0.000 0.233 183 G C -0.214 174.764 174.900 0.130 0.000 1.062 183 G CA -0.394 44.790 45.100 0.141 0.000 0.809 183 G HN 0.284 nan 8.290 nan 0.000 0.535 184 D N 0.921 121.391 120.400 0.115 0.000 2.341 184 D HA 0.417 5.057 4.640 -0.000 0.000 0.245 184 D C 0.518 176.874 176.300 0.093 0.000 1.106 184 D CA -0.019 54.039 54.000 0.096 0.000 0.905 184 D CB 2.253 43.102 40.800 0.082 0.000 1.202 184 D HN 0.215 nan 8.370 nan 0.000 0.426 185 V N -1.177 118.785 119.914 0.080 0.000 3.001 185 V HA 0.703 4.823 4.120 -0.000 0.000 0.314 185 V C -1.091 175.035 176.094 0.054 0.000 1.099 185 V CA -0.874 61.468 62.300 0.071 0.000 0.989 185 V CB 2.117 33.985 31.823 0.075 0.000 1.040 185 V HN 0.292 nan 8.190 nan 0.000 0.434 186 L N 1.611 122.861 121.223 0.046 0.000 2.303 186 L HA 0.650 4.990 4.340 -0.000 0.000 0.256 186 L C -0.704 176.183 176.870 0.028 0.000 1.034 186 L CA -0.595 54.266 54.840 0.035 0.000 0.832 186 L CB 2.371 44.452 42.059 0.035 0.000 1.403 186 L HN 0.769 nan 8.230 nan 0.000 0.419 187 N N 0.118 118.831 118.700 0.021 0.000 2.457 187 N HA 0.180 4.920 4.740 -0.000 0.000 0.250 187 N C 0.830 176.346 175.510 0.009 0.000 0.982 187 N CA -0.095 52.963 53.050 0.014 0.000 0.941 187 N CB 1.694 40.187 38.487 0.011 0.000 1.120 187 N HN 0.444 nan 8.380 nan 0.000 0.505 188 S N 2.478 118.181 115.700 0.004 0.000 2.422 188 S HA -0.314 4.156 4.470 -0.000 0.000 0.241 188 S C 1.770 176.367 174.600 -0.006 0.000 1.076 188 S CA 1.810 60.008 58.200 -0.003 0.000 1.066 188 S CB -0.040 63.148 63.200 -0.020 0.000 0.890 188 S HN 0.740 nan 8.310 nan 0.000 0.465 189 K N 1.332 121.728 120.400 -0.007 0.000 2.062 189 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 189 K C 0.934 177.531 176.600 -0.006 0.000 1.051 189 K CA 1.632 57.913 56.287 -0.010 0.000 0.941 189 K CB -0.378 32.116 32.500 -0.009 0.000 0.719 189 K HN 0.117 nan 8.250 nan 0.000 0.440 190 D N 1.247 121.647 120.400 0.001 0.000 2.411 190 D HA -0.053 4.587 4.640 -0.000 0.000 0.226 190 D C 0.399 176.702 176.300 0.004 0.000 0.988 190 D CA 0.634 54.636 54.000 0.003 0.000 0.938 190 D CB -0.053 40.751 40.800 0.007 0.000 0.883 190 D HN 0.241 nan 8.370 nan 0.000 0.525 191 I N 0.919 121.491 120.570 0.004 0.000 2.472 191 I HA 0.079 4.249 4.170 -0.000 0.000 0.290 191 I C 1.413 177.528 176.117 -0.003 0.000 1.016 191 I CA -0.086 61.219 61.300 0.007 0.000 1.348 191 I CB 1.185 39.198 38.000 0.022 0.000 1.417 191 I HN -0.110 nan 8.210 nan 0.000 0.521 192 N N 4.752 123.453 118.700 0.001 0.000 2.652 192 N HA 0.128 4.868 4.740 -0.000 0.000 0.226 192 N C -0.163 175.352 175.510 0.009 0.000 1.023 192 N CA 0.069 53.119 53.050 0.001 0.000 1.126 192 N CB 0.838 39.332 38.487 0.012 0.000 1.476 192 N HN 0.659 nan 8.380 nan 0.000 0.537 193 K N 0.277 120.693 120.400 0.028 0.000 2.512 193 K HA 0.400 4.720 4.320 -0.000 0.000 0.263 193 K C -1.536 175.075 176.600 0.019 0.000 0.966 193 K CA -0.778 55.543 56.287 0.056 0.000 0.851 193 K CB 2.244 34.800 32.500 0.093 0.000 1.395 193 K HN -0.036 nan 8.250 nan 0.000 0.440 194 I N 1.544 122.120 120.570 0.010 0.000 2.433 194 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 194 I C -0.649 175.426 176.117 -0.070 0.000 1.001 194 I CA -0.542 60.725 61.300 -0.055 0.000 1.119 194 I CB 1.734 39.662 38.000 -0.120 0.000 1.289 194 I HN 0.716 nan 8.210 nan 0.000 0.438 195 E N 5.238 125.385 120.200 -0.088 0.000 2.218 195 E HA 0.506 4.856 4.350 -0.000 0.000 0.263 195 E C -1.133 175.388 176.600 -0.132 0.000 0.879 195 E CA -0.600 55.741 56.400 -0.098 0.000 0.762 195 E CB 2.978 32.638 29.700 -0.067 0.000 1.166 195 E HN 0.239 nan 8.360 nan 0.000 0.415 196 V N 2.021 121.830 119.914 -0.174 0.000 2.716 196 V HA 0.433 4.553 4.120 -0.000 0.000 0.304 196 V C 0.130 176.125 176.094 -0.166 0.000 1.053 196 V CA -0.474 61.705 62.300 -0.203 0.000 0.984 196 V CB 1.865 33.508 31.823 -0.300 0.000 1.021 196 V HN 0.717 nan 8.190 nan 0.000 0.467 197 T N 4.382 118.851 114.554 -0.142 0.000 3.133 197 T HA 0.422 4.772 4.350 -0.000 0.000 0.368 197 T C -0.539 174.108 174.700 -0.089 0.000 1.190 197 T CA -0.399 61.640 62.100 -0.101 0.000 1.282 197 T CB 0.289 69.117 68.868 -0.067 0.000 1.042 197 T HN 0.248 nan 8.240 nan 0.000 0.536 198 L N 2.251 123.413 121.223 -0.103 0.000 2.456 198 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 198 L C 0.901 177.757 176.870 -0.023 0.000 1.189 198 L CA 0.514 55.309 54.840 -0.075 0.000 0.846 198 L CB 0.249 42.261 42.059 -0.078 0.000 1.111 198 L HN 0.415 nan 8.230 nan 0.000 0.475 199 K N 2.663 123.072 120.400 0.015 0.000 2.877 199 K HA 0.232 4.551 4.320 -0.000 0.000 0.176 199 K C -0.819 175.822 176.600 0.069 0.000 1.075 199 K CA -0.352 55.961 56.287 0.043 0.000 0.939 199 K CB 0.369 32.910 32.500 0.068 0.000 1.237 199 K HN 0.566 nan 8.250 nan 0.000 0.607 200 Q N 3.575 123.403 119.800 0.047 0.000 2.301 200 Q HA 0.102 4.442 4.340 -0.000 0.000 0.262 200 Q C 0.481 176.510 176.000 0.048 0.000 1.168 200 Q CA 0.142 55.979 55.803 0.057 0.000 0.908 200 Q CB -0.008 28.753 28.738 0.040 0.000 1.348 200 Q HN 0.554 nan 8.270 nan 0.000 0.441 201 I N 0.000 120.607 120.570 0.061 0.000 2.984 201 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 201 I CA 0.000 61.319 61.300 0.031 0.000 1.566 201 I CB 0.000 38.003 38.000 0.004 0.000 1.214 201 I HN 0.000 nan 8.210 nan 0.000 0.494