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 2xge_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRLDKSKVIN SALELLNEVG IEGLTTRKLA QKLGVEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHAT LGAVLEQQEH DATA SEQUENCE XXXXXXXXXX XXXXLPPLLR EALQIMDSDD GEQAFLHGLE WLIRGFEVQL DATA SEQUENCE TALLQIV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.040 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 R N 3.800 124.265 120.500 -0.059 0.000 2.105 3 R HA 0.498 4.837 4.340 -0.001 0.000 0.214 3 R C 0.933 177.173 176.300 -0.100 0.000 1.091 3 R CA 1.157 57.218 56.100 -0.064 0.000 1.007 3 R CB -0.050 30.212 30.300 -0.063 0.000 0.912 3 R HN 0.688 nan 8.270 nan 0.000 0.450 4 L N 0.827 121.954 121.223 -0.161 0.000 3.014 4 L HA 0.320 4.659 4.340 -0.001 0.000 0.263 4 L C -0.379 176.356 176.870 -0.225 0.000 1.207 4 L CA -0.579 54.080 54.840 -0.301 0.000 1.017 4 L CB 0.404 42.074 42.059 -0.649 0.000 1.360 4 L HN 0.151 nan 8.230 nan 0.000 0.560 5 D N 1.280 121.629 120.400 -0.086 0.000 2.548 5 D HA -0.140 4.500 4.640 -0.001 0.000 0.231 5 D C 1.406 177.704 176.300 -0.004 0.000 1.142 5 D CA 0.623 54.615 54.000 -0.013 0.000 0.866 5 D CB 0.968 41.764 40.800 -0.006 0.000 1.190 5 D HN 0.044 nan 8.370 nan 0.000 0.469 6 K N 1.507 121.931 120.400 0.040 0.000 2.044 6 K HA -0.251 4.069 4.320 -0.001 0.000 0.210 6 K C 1.898 178.503 176.600 0.009 0.000 1.049 6 K CA 1.834 58.144 56.287 0.038 0.000 0.927 6 K CB -0.241 32.287 32.500 0.047 0.000 0.713 6 K HN 0.540 nan 8.250 nan 0.000 0.443 7 S N 0.302 116.006 115.700 0.005 0.000 2.419 7 S HA -0.100 4.369 4.470 -0.001 0.000 0.233 7 S C 1.681 176.275 174.600 -0.010 0.000 1.016 7 S CA 0.867 59.065 58.200 -0.004 0.000 0.974 7 S CB -0.120 63.080 63.200 -0.001 0.000 0.786 7 S HN 0.255 nan 8.310 nan 0.000 0.492 8 K N 0.953 121.345 120.400 -0.014 0.000 2.137 8 K HA 0.190 4.510 4.320 -0.001 0.000 0.202 8 K C 2.263 178.848 176.600 -0.024 0.000 1.052 8 K CA 0.950 57.225 56.287 -0.019 0.000 0.961 8 K CB -0.913 31.570 32.500 -0.028 0.000 0.741 8 K HN 0.359 nan 8.250 nan 0.000 0.452 9 V N 2.317 122.214 119.914 -0.030 0.000 2.287 9 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 9 V C 2.399 178.482 176.094 -0.018 0.000 1.053 9 V CA 1.605 63.890 62.300 -0.025 0.000 1.027 9 V CB -0.418 31.395 31.823 -0.017 0.000 0.646 9 V HN 0.194 nan 8.190 nan 0.000 0.447 10 I N 0.355 120.913 120.570 -0.020 0.000 2.179 10 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 10 I C 2.436 178.528 176.117 -0.042 0.000 1.088 10 I CA 2.058 63.338 61.300 -0.034 0.000 1.357 10 I CB -0.501 37.478 38.000 -0.036 0.000 1.051 10 I HN 0.406 nan 8.210 nan 0.000 0.409 11 N N 0.694 119.379 118.700 -0.025 0.000 2.120 11 N HA -0.163 4.576 4.740 -0.001 0.000 0.188 11 N C 1.856 177.365 175.510 -0.001 0.000 1.024 11 N CA 1.902 54.946 53.050 -0.011 0.000 0.852 11 N CB -0.008 38.482 38.487 0.005 0.000 1.003 11 N HN 0.161 nan 8.380 nan 0.000 0.424 12 S N -0.083 115.615 115.700 -0.004 0.000 2.382 12 S HA -0.067 4.403 4.470 -0.001 0.000 0.228 12 S C 2.080 176.680 174.600 -0.001 0.000 1.027 12 S CA 1.042 59.243 58.200 0.002 0.000 0.991 12 S CB -0.645 62.553 63.200 -0.003 0.000 0.823 12 S HN 0.583 nan 8.310 nan 0.000 0.469 13 A N 1.483 124.295 122.820 -0.014 0.000 1.930 13 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 13 A C 2.028 179.590 177.584 -0.035 0.000 1.175 13 A CA 1.006 53.032 52.037 -0.019 0.000 0.627 13 A CB -0.551 18.434 19.000 -0.025 0.000 0.815 13 A HN 0.351 nan 8.150 nan 0.000 0.443 14 L N 0.154 121.338 121.223 -0.064 0.000 2.056 14 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 14 L C 2.357 179.250 176.870 0.038 0.000 1.078 14 L CA 1.889 56.664 54.840 -0.107 0.000 0.749 14 L CB -1.347 40.581 42.059 -0.218 0.000 0.901 14 L HN 0.498 nan 8.230 nan 0.000 0.433 15 E N -0.862 119.372 120.200 0.056 0.000 2.085 15 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 15 E C 2.107 178.740 176.600 0.055 0.000 0.994 15 E CA 1.263 57.707 56.400 0.074 0.000 0.801 15 E CB -0.256 29.475 29.700 0.051 0.000 0.743 15 E HN 0.231 nan 8.360 nan 0.000 0.453 16 L N 1.107 122.350 121.223 0.032 0.000 2.056 16 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 16 L C 2.238 179.126 176.870 0.030 0.000 1.078 16 L CA 1.225 56.080 54.840 0.026 0.000 0.749 16 L CB -0.551 41.517 42.059 0.016 0.000 0.901 16 L HN 0.123 nan 8.230 nan 0.000 0.433 17 L N 0.068 121.309 121.223 0.029 0.000 2.081 17 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 17 L C 2.171 179.078 176.870 0.062 0.000 1.080 17 L CA 1.837 56.698 54.840 0.036 0.000 0.754 17 L CB -1.006 41.064 42.059 0.018 0.000 0.893 17 L HN 0.377 nan 8.230 nan 0.000 0.433 18 N N -0.254 118.500 118.700 0.091 0.000 2.270 18 N HA -0.142 4.598 4.740 -0.001 0.000 0.181 18 N C 1.735 177.273 175.510 0.047 0.000 1.016 18 N CA 1.341 54.442 53.050 0.084 0.000 0.870 18 N CB -0.045 38.505 38.487 0.104 0.000 0.979 18 N HN 0.573 nan 8.380 nan 0.000 0.431 19 E N -0.153 120.071 120.200 0.040 0.000 2.072 19 E HA -0.077 4.273 4.350 -0.001 0.000 0.190 19 E C 1.560 178.173 176.600 0.022 0.000 0.982 19 E CA 1.273 57.689 56.400 0.027 0.000 0.803 19 E CB 0.319 30.034 29.700 0.024 0.000 0.755 19 E HN 0.313 nan 8.360 nan 0.000 0.453 20 V N -3.997 115.930 119.914 0.022 0.000 3.548 20 V HA 0.445 4.564 4.120 -0.001 0.000 0.279 20 V C 0.704 176.807 176.094 0.014 0.000 1.446 20 V CA 0.147 62.457 62.300 0.017 0.000 1.023 20 V CB 0.179 32.011 31.823 0.015 0.000 0.820 20 V HN 0.238 nan 8.190 nan 0.000 0.438 21 G N 0.665 109.476 108.800 0.018 0.000 2.829 21 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.628 21 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.628 21 G C 0.315 175.222 174.900 0.010 0.000 1.412 21 G CA 0.116 45.224 45.100 0.014 0.000 0.864 21 G HN 0.595 nan 8.290 nan 0.000 0.544 22 I N -0.225 120.349 120.570 0.006 0.000 2.286 22 I HA -0.029 4.140 4.170 -0.001 0.000 0.245 22 I C 2.408 178.527 176.117 0.003 0.000 1.104 22 I CA 2.338 63.641 61.300 0.005 0.000 1.397 22 I CB -0.113 37.889 38.000 0.003 0.000 1.072 22 I HN 0.839 nan 8.210 nan 0.000 0.417 23 E N 0.238 120.438 120.200 0.001 0.000 2.150 23 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 23 E C 2.050 178.654 176.600 0.005 0.000 0.985 23 E CA 1.073 57.474 56.400 0.002 0.000 0.814 23 E CB -0.144 29.556 29.700 -0.001 0.000 0.752 23 E HN 0.626 nan 8.360 nan 0.000 0.466 24 G N 0.937 109.741 108.800 0.006 0.000 2.464 24 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.217 24 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.217 24 G C 0.631 175.538 174.900 0.011 0.000 1.138 24 G CA -0.166 44.939 45.100 0.009 0.000 0.793 24 G HN 0.208 nan 8.290 nan 0.000 0.539 25 L N 2.891 124.121 121.223 0.010 0.000 2.559 25 L HA 0.413 4.752 4.340 -0.001 0.000 0.274 25 L C 0.415 177.293 176.870 0.013 0.000 1.205 25 L CA 0.597 55.444 54.840 0.011 0.000 0.907 25 L CB 0.452 42.516 42.059 0.008 0.000 1.153 25 L HN 0.195 nan 8.230 nan 0.000 0.490 26 T N -0.712 113.853 114.554 0.017 0.000 2.894 26 T HA 0.338 4.687 4.350 -0.001 0.000 0.309 26 T C 0.906 175.623 174.700 0.029 0.000 1.208 26 T CA -0.130 61.983 62.100 0.023 0.000 1.016 26 T CB 1.286 70.167 68.868 0.022 0.000 1.192 26 T HN 0.631 nan 8.240 nan 0.000 0.491 27 T N -0.527 114.051 114.554 0.039 0.000 2.867 27 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 27 T C 1.816 176.547 174.700 0.051 0.000 1.057 27 T CA 0.966 63.097 62.100 0.052 0.000 1.136 27 T CB -0.360 68.553 68.868 0.075 0.000 0.874 27 T HN 0.708 nan 8.240 nan 0.000 0.466 28 R N 1.406 121.933 120.500 0.044 0.000 2.073 28 R HA -0.052 4.287 4.340 -0.001 0.000 0.234 28 R C 2.424 178.742 176.300 0.030 0.000 1.134 28 R CA 1.516 57.638 56.100 0.037 0.000 0.952 28 R CB -0.143 30.175 30.300 0.029 0.000 0.850 28 R HN 0.409 nan 8.270 nan 0.000 0.433 29 K N 0.360 120.776 120.400 0.026 0.000 2.155 29 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 29 K C 2.083 178.695 176.600 0.021 0.000 1.052 29 K CA 0.825 57.125 56.287 0.021 0.000 0.948 29 K CB -0.100 32.410 32.500 0.018 0.000 0.728 29 K HN 0.223 nan 8.250 nan 0.000 0.448 30 L N 0.673 121.911 121.223 0.024 0.000 2.017 30 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 30 L C 2.366 179.250 176.870 0.023 0.000 1.073 30 L CA 1.390 56.243 54.840 0.022 0.000 0.745 30 L CB -0.425 41.649 42.059 0.025 0.000 0.894 30 L HN 0.209 nan 8.230 nan 0.000 0.432 31 A N -0.656 122.184 122.820 0.033 0.000 1.902 31 A HA -0.274 4.046 4.320 -0.001 0.000 0.217 31 A C 2.060 179.659 177.584 0.024 0.000 1.181 31 A CA 1.699 53.757 52.037 0.035 0.000 0.623 31 A CB -0.473 18.557 19.000 0.051 0.000 0.818 31 A HN 0.595 nan 8.150 nan 0.000 0.443 32 Q N -0.665 119.148 119.800 0.022 0.000 2.050 32 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 32 Q C 2.243 178.250 176.000 0.012 0.000 0.980 32 Q CA 1.739 57.552 55.803 0.016 0.000 0.840 32 Q CB -0.225 28.522 28.738 0.015 0.000 0.898 32 Q HN 0.707 nan 8.270 nan 0.000 0.424 33 K N 0.908 121.315 120.400 0.012 0.000 2.044 33 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 33 K C 1.887 178.490 176.600 0.005 0.000 1.049 33 K CA 1.181 57.473 56.287 0.009 0.000 0.927 33 K CB -0.089 32.417 32.500 0.010 0.000 0.713 33 K HN 0.169 nan 8.250 nan 0.000 0.443 34 L N -0.570 120.654 121.223 0.003 0.000 2.376 34 L HA 0.025 4.365 4.340 -0.001 0.000 0.219 34 L C 1.101 177.968 176.870 -0.006 0.000 1.133 34 L CA 0.687 55.524 54.840 -0.006 0.000 0.816 34 L CB -0.065 41.987 42.059 -0.012 0.000 0.933 34 L HN 0.629 nan 8.230 nan 0.000 0.449 35 G N 0.238 109.039 108.800 0.001 0.000 2.165 35 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.226 35 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.226 35 G C -0.275 174.627 174.900 0.002 0.000 1.035 35 G CA 0.094 45.194 45.100 0.001 0.000 0.744 35 G HN 0.117 nan 8.290 nan 0.000 0.501 36 V N -0.117 119.803 119.914 0.009 0.000 2.962 36 V HA 0.639 4.758 4.120 -0.001 0.000 0.313 36 V C -0.128 175.985 176.094 0.030 0.000 1.099 36 V CA -1.133 61.177 62.300 0.016 0.000 0.971 36 V CB 2.026 33.857 31.823 0.014 0.000 1.028 36 V HN 0.301 nan 8.190 nan 0.000 0.430 37 E N 2.329 122.550 120.200 0.036 0.000 2.373 37 E HA 0.213 4.562 4.350 -0.001 0.000 0.263 37 E C 0.682 177.323 176.600 0.067 0.000 1.073 37 E CA -0.179 56.246 56.400 0.042 0.000 0.894 37 E CB 1.004 30.724 29.700 0.034 0.000 1.008 37 E HN 0.604 nan 8.360 nan 0.000 0.420 38 Q N 1.125 120.963 119.800 0.063 0.000 2.096 38 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 38 Q C -0.772 175.309 176.000 0.135 0.000 0.982 38 Q CA 1.551 57.406 55.803 0.087 0.000 0.850 38 Q CB -0.894 27.879 28.738 0.059 0.000 0.901 38 Q HN 0.374 nan 8.270 nan 0.000 0.422 39 P HA -0.137 nan 4.420 nan 0.000 0.216 39 P C 1.127 178.570 177.300 0.238 0.000 1.150 39 P CA 1.423 64.612 63.100 0.149 0.000 0.837 39 P CB -0.109 31.637 31.700 0.076 0.000 0.786 40 T N 0.008 114.668 114.554 0.178 0.000 2.708 40 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 40 T C 1.669 176.570 174.700 0.334 0.000 1.037 40 T CA 1.150 63.369 62.100 0.197 0.000 1.146 40 T CB -0.938 67.995 68.868 0.108 0.000 0.865 40 T HN 0.017 nan 8.240 nan 0.000 0.435 41 L N 0.399 121.783 121.223 0.268 0.000 2.056 41 L HA 0.012 4.351 4.340 -0.001 0.000 0.207 41 L C 2.130 179.194 176.870 0.322 0.000 1.078 41 L CA 1.599 56.607 54.840 0.279 0.000 0.749 41 L CB -1.022 41.137 42.059 0.166 0.000 0.901 41 L HN 0.332 nan 8.230 nan 0.000 0.433 42 Y N -1.380 119.026 120.300 0.176 0.000 2.193 42 Y HA -0.344 4.206 4.550 -0.001 0.000 0.285 42 Y C 2.255 178.237 175.900 0.137 0.000 1.166 42 Y CA 2.017 60.194 58.100 0.128 0.000 1.181 42 Y CB -0.692 37.822 38.460 0.090 0.000 0.976 42 Y HN 0.399 nan 8.280 nan 0.000 0.520 43 W N 0.517 121.844 121.300 0.045 0.000 2.321 43 W HA -0.291 4.370 4.660 0.001 0.000 0.306 43 W C 2.409 178.750 176.519 -0.297 0.000 1.217 43 W CA 2.668 59.921 57.345 -0.154 0.000 1.257 43 W CB -0.325 29.030 29.460 -0.175 0.000 1.145 43 W HN 0.212 nan 8.180 nan 0.000 0.509 44 H N -2.077 117.141 119.070 0.246 0.000 2.418 44 H HA 0.142 4.698 4.556 -0.000 0.000 0.300 44 H C -0.077 175.235 175.328 -0.025 0.000 1.041 44 H CA 1.452 57.594 56.048 0.158 0.000 1.364 44 H CB -0.325 29.570 29.762 0.220 0.000 1.439 44 H HN -0.190 nan 8.280 nan 0.000 0.540 45 V N 2.394 122.356 119.914 0.081 0.000 2.409 45 V HA 0.181 4.301 4.120 -0.001 0.000 0.290 45 V C 0.690 176.715 176.094 -0.116 0.000 1.017 45 V CA -0.877 61.413 62.300 -0.018 0.000 0.841 45 V CB 2.337 34.181 31.823 0.035 0.000 1.003 45 V HN 0.041 nan 8.190 nan 0.000 0.426 46 K N 3.212 123.468 120.400 -0.241 0.000 2.057 46 K HA -0.027 4.292 4.320 -0.001 0.000 0.206 46 K C 0.579 177.148 176.600 -0.051 0.000 1.050 46 K CA 1.585 57.643 56.287 -0.382 0.000 0.935 46 K CB -0.007 32.280 32.500 -0.355 0.000 0.715 46 K HN 1.005 nan 8.250 nan 0.000 0.439 47 N N -2.076 116.616 118.700 -0.012 0.000 3.020 47 N HA 0.101 4.841 4.740 -0.001 0.000 0.248 47 N C 0.080 175.604 175.510 0.023 0.000 1.480 47 N CA -0.756 52.319 53.050 0.043 0.000 0.874 47 N CB 1.048 39.563 38.487 0.047 0.000 1.433 47 N HN -0.272 nan 8.380 nan 0.000 0.530 48 K N -0.445 119.972 120.400 0.029 0.000 2.097 48 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 48 K C 1.750 178.353 176.600 0.006 0.000 1.049 48 K CA 1.220 57.518 56.287 0.018 0.000 0.933 48 K CB -0.052 32.460 32.500 0.019 0.000 0.717 48 K HN 0.461 nan 8.250 nan 0.000 0.442 49 R N 0.836 121.338 120.500 0.005 0.000 2.091 49 R HA -0.081 4.259 4.340 -0.001 0.000 0.238 49 R C 1.948 178.242 176.300 -0.011 0.000 1.136 49 R CA 1.886 57.985 56.100 -0.003 0.000 0.959 49 R CB -0.851 29.448 30.300 -0.001 0.000 0.856 49 R HN 0.315 nan 8.270 nan 0.000 0.437 50 A N 0.447 123.258 122.820 -0.015 0.000 1.877 50 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 50 A C 2.074 179.646 177.584 -0.020 0.000 1.186 50 A CA 1.549 53.571 52.037 -0.025 0.000 0.620 50 A CB -0.841 18.133 19.000 -0.043 0.000 0.822 50 A HN 0.354 nan 8.150 nan 0.000 0.443 51 L N -0.838 120.377 121.223 -0.013 0.000 1.989 51 L HA -0.163 4.177 4.340 -0.001 0.000 0.211 51 L C 2.268 179.128 176.870 -0.017 0.000 1.071 51 L CA 1.846 56.680 54.840 -0.011 0.000 0.749 51 L CB -0.713 41.345 42.059 -0.002 0.000 0.890 51 L HN 0.290 nan 8.230 nan 0.000 0.431 52 L N -0.374 120.840 121.223 -0.015 0.000 2.042 52 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 52 L C 2.277 179.135 176.870 -0.021 0.000 1.076 52 L CA 1.655 56.484 54.840 -0.017 0.000 0.749 52 L CB -1.228 40.824 42.059 -0.012 0.000 0.893 52 L HN 0.335 nan 8.230 nan 0.000 0.432 53 D N -0.590 119.798 120.400 -0.021 0.000 2.116 53 D HA -0.196 4.444 4.640 -0.001 0.000 0.193 53 D C 2.210 178.498 176.300 -0.020 0.000 0.998 53 D CA 1.620 55.607 54.000 -0.023 0.000 0.836 53 D CB -0.150 40.637 40.800 -0.021 0.000 0.951 53 D HN 0.348 nan 8.370 nan 0.000 0.449 54 A N 0.324 123.132 122.820 -0.021 0.000 1.902 54 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 54 A C 2.128 179.694 177.584 -0.029 0.000 1.181 54 A CA 0.984 53.009 52.037 -0.021 0.000 0.623 54 A CB -0.594 18.394 19.000 -0.020 0.000 0.818 54 A HN 0.146 nan 8.150 nan 0.000 0.443 55 L N -0.380 120.819 121.223 -0.040 0.000 2.046 55 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 55 L C 2.994 179.837 176.870 -0.045 0.000 1.077 55 L CA 1.833 56.631 54.840 -0.070 0.000 0.747 55 L CB -1.235 40.776 42.059 -0.081 0.000 0.896 55 L HN 0.406 nan 8.230 nan 0.000 0.432 56 A N -0.866 121.948 122.820 -0.009 0.000 1.865 56 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 56 A C 2.411 180.035 177.584 0.067 0.000 1.191 56 A CA 2.116 54.179 52.037 0.043 0.000 0.623 56 A CB -1.064 17.948 19.000 0.020 0.000 0.826 56 A HN 0.204 nan 8.150 nan 0.000 0.444 57 V N 0.133 120.067 119.914 0.033 0.000 2.282 57 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 57 V C 2.650 178.765 176.094 0.035 0.000 1.057 57 V CA 2.613 64.936 62.300 0.037 0.000 1.032 57 V CB -0.770 31.060 31.823 0.012 0.000 0.645 57 V HN 0.763 nan 8.190 nan 0.000 0.447 58 E N 0.288 120.488 120.200 0.000 0.000 2.072 58 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 58 E C 1.950 178.541 176.600 -0.014 0.000 0.985 58 E CA 1.423 57.808 56.400 -0.025 0.000 0.801 58 E CB -0.356 29.305 29.700 -0.066 0.000 0.750 58 E HN 0.595 nan 8.360 nan 0.000 0.452 59 I N 0.290 120.865 120.570 0.010 0.000 2.127 59 I HA -0.311 3.858 4.170 -0.001 0.000 0.241 59 I C 2.301 178.534 176.117 0.194 0.000 1.075 59 I CA 1.170 62.544 61.300 0.123 0.000 1.334 59 I CB -0.319 37.761 38.000 0.134 0.000 1.040 59 I HN 0.180 nan 8.210 nan 0.000 0.405 60 L N 0.334 121.672 121.223 0.191 0.000 2.083 60 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 60 L C 2.836 179.813 176.870 0.178 0.000 1.083 60 L CA 1.297 56.287 54.840 0.250 0.000 0.752 60 L CB -0.846 41.380 42.059 0.279 0.000 0.899 60 L HN 0.262 nan 8.230 nan 0.000 0.433 61 A N 0.163 123.035 122.820 0.087 0.000 1.933 61 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 61 A C 2.396 179.973 177.584 -0.011 0.000 1.175 61 A CA 1.528 53.585 52.037 0.033 0.000 0.628 61 A CB -0.393 18.611 19.000 0.008 0.000 0.814 61 A HN 0.287 nan 8.150 nan 0.000 0.444 62 R N -1.958 118.489 120.500 -0.087 0.000 2.075 62 R HA -0.003 4.337 4.340 -0.001 0.000 0.226 62 R C 1.607 177.749 176.300 -0.263 0.000 1.114 62 R CA 1.748 57.684 56.100 -0.272 0.000 0.972 62 R CB -0.179 29.783 30.300 -0.564 0.000 0.869 62 R HN 0.787 nan 8.270 nan 0.000 0.437 63 H N -3.464 115.697 119.070 0.151 0.000 3.017 63 H HA 0.117 4.672 4.556 -0.001 0.000 0.255 63 H C 0.053 175.504 175.328 0.205 0.000 0.990 63 H CA -0.211 55.926 56.048 0.148 0.000 1.205 63 H CB 0.601 30.442 29.762 0.131 0.000 1.460 63 H HN 0.023 nan 8.280 nan 0.000 0.478 64 H N 1.876 121.067 119.070 0.201 0.000 2.855 64 H HA 0.065 4.621 4.556 -0.001 0.000 0.238 64 H C -0.065 175.349 175.328 0.144 0.000 1.847 64 H CA -0.915 55.245 56.048 0.188 0.000 1.368 64 H CB -0.402 29.482 29.762 0.204 0.000 1.758 64 H HN 0.300 nan 8.280 nan 0.000 0.546 65 D N 1.607 122.144 120.400 0.229 0.000 2.323 65 D HA -0.136 4.504 4.640 -0.001 0.000 0.209 65 D C 0.183 176.489 176.300 0.011 0.000 0.973 65 D CA 0.642 54.691 54.000 0.083 0.000 0.874 65 D CB 0.097 40.959 40.800 0.103 0.000 0.930 65 D HN 0.491 nan 8.370 nan 0.000 0.521 66 Y N 0.956 121.262 120.300 0.010 0.000 2.813 66 Y HA 0.126 4.676 4.550 -0.001 0.000 0.378 66 Y C 1.374 177.205 175.900 -0.115 0.000 1.023 66 Y CA -0.766 57.332 58.100 -0.003 0.000 1.567 66 Y CB -0.133 38.374 38.460 0.079 0.000 1.492 66 Y HN -0.140 nan 8.280 nan 0.000 0.533 67 S N -0.867 114.697 115.700 -0.227 0.000 2.461 67 S HA 0.098 4.568 4.470 -0.001 0.000 0.228 67 S C 0.131 174.767 174.600 0.060 0.000 1.005 67 S CA 0.343 58.371 58.200 -0.286 0.000 0.942 67 S CB 0.288 63.240 63.200 -0.413 0.000 0.776 67 S HN 0.199 nan 8.310 nan 0.000 0.514 68 L N 1.979 123.206 121.223 0.006 0.000 2.362 68 L HA 0.623 4.963 4.340 -0.001 0.000 0.271 68 L C -2.729 174.065 176.870 -0.127 0.000 1.002 68 L CA -2.204 52.579 54.840 -0.094 0.000 0.818 68 L CB 1.588 43.548 42.059 -0.165 0.000 1.298 68 L HN -0.123 nan 8.230 nan 0.000 0.420 69 P HA 0.301 nan 4.420 nan 0.000 0.271 69 P C -0.851 176.296 177.300 -0.255 0.000 1.216 69 P CA -0.413 62.422 63.100 -0.442 0.000 0.776 69 P CB 0.764 31.551 31.700 -1.520 0.000 0.881 70 A N 2.804 125.583 122.820 -0.068 0.000 2.296 70 A HA 0.553 4.873 4.320 -0.001 0.000 0.264 70 A C 0.313 177.893 177.584 -0.006 0.000 1.097 70 A CA -0.221 51.790 52.037 -0.043 0.000 0.811 70 A CB -0.288 18.737 19.000 0.041 0.000 1.072 70 A HN 0.585 nan 8.150 nan 0.000 0.495 71 A N -0.557 122.267 122.820 0.007 0.000 2.454 71 A HA 0.500 4.819 4.320 -0.001 0.000 0.260 71 A C 1.463 179.089 177.584 0.069 0.000 1.106 71 A CA 0.595 52.652 52.037 0.034 0.000 0.780 71 A CB -0.964 18.047 19.000 0.019 0.000 1.044 71 A HN 2.706 nan 8.150 nan 0.000 0.498 72 G N 1.451 110.311 108.800 0.101 0.000 2.184 72 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.264 72 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.264 72 G C 0.226 175.215 174.900 0.147 0.000 0.975 72 G CA 0.602 45.769 45.100 0.111 0.000 0.642 72 G HN 1.069 nan 8.290 nan 0.000 0.536 73 E N 1.344 121.656 120.200 0.187 0.000 2.373 73 E HA 0.485 4.835 4.350 -0.001 0.000 0.267 73 E C 1.172 177.971 176.600 0.332 0.000 1.032 73 E CA 0.192 56.727 56.400 0.225 0.000 0.889 73 E CB 0.387 30.219 29.700 0.221 0.000 0.984 73 E HN 0.546 nan 8.360 nan 0.000 0.425 74 S N 4.757 120.595 115.700 0.230 0.000 2.585 74 S HA 0.011 4.481 4.470 -0.001 0.000 0.273 74 S C 1.313 176.118 174.600 0.342 0.000 1.339 74 S CA -0.550 57.752 58.200 0.170 0.000 1.028 74 S CB 0.388 63.567 63.200 -0.036 0.000 0.906 74 S HN 0.827 nan 8.310 nan 0.000 0.528 75 W N 1.664 123.174 121.300 0.351 0.000 2.374 75 W HA -0.157 4.503 4.660 -0.001 0.000 0.288 75 W C 1.091 177.866 176.519 0.427 0.000 1.218 75 W CA 0.985 58.620 57.345 0.483 0.000 1.245 75 W CB -1.195 28.422 29.460 0.262 0.000 1.126 75 W HN 0.669 nan 8.180 nan 0.000 0.545 76 Q N 1.643 121.197 119.800 -0.410 0.000 2.020 76 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 76 Q C 2.609 178.565 176.000 -0.072 0.000 0.982 76 Q CA 2.839 58.398 55.803 -0.407 0.000 0.838 76 Q CB -0.895 27.445 28.738 -0.664 0.000 0.899 76 Q HN 0.109 nan 8.270 nan 0.000 0.423 77 S N 0.005 115.685 115.700 -0.033 0.000 2.370 77 S HA -0.154 4.316 4.470 -0.001 0.000 0.226 77 S C 1.484 176.099 174.600 0.025 0.000 1.033 77 S CA 1.113 59.308 58.200 -0.008 0.000 1.011 77 S CB -0.388 62.832 63.200 0.033 0.000 0.852 77 S HN 0.433 nan 8.310 nan 0.000 0.457 78 F N 2.384 122.396 119.950 0.102 0.000 2.069 78 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 78 F C 1.761 177.616 175.800 0.092 0.000 1.113 78 F CA 1.461 59.525 58.000 0.106 0.000 1.214 78 F CB -0.700 38.402 39.000 0.170 0.000 0.978 78 F HN 0.117 nan 8.300 nan 0.000 0.474 79 L N -0.045 121.039 121.223 -0.231 0.000 2.083 79 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 79 L C 2.797 179.541 176.870 -0.209 0.000 1.083 79 L CA 1.567 56.228 54.840 -0.298 0.000 0.752 79 L CB -0.693 41.436 42.059 0.117 0.000 0.899 79 L HN 0.164 nan 8.230 nan 0.000 0.433 80 R N 0.278 120.691 120.500 -0.144 0.000 2.062 80 R HA -0.140 4.199 4.340 -0.001 0.000 0.231 80 R C 2.162 178.350 176.300 -0.185 0.000 1.136 80 R CA 1.571 57.585 56.100 -0.142 0.000 0.948 80 R CB -0.073 30.146 30.300 -0.134 0.000 0.845 80 R HN 0.363 nan 8.270 nan 0.000 0.430 81 N N 0.840 119.343 118.700 -0.328 0.000 2.166 81 N HA -0.203 4.536 4.740 -0.001 0.000 0.186 81 N C 1.421 176.735 175.510 -0.326 0.000 1.019 81 N CA 1.197 53.924 53.050 -0.538 0.000 0.856 81 N CB -0.578 37.101 38.487 -1.346 0.000 0.993 81 N HN 0.431 nan 8.380 nan 0.000 0.426 82 N N 0.826 119.360 118.700 -0.277 0.000 2.142 82 N HA -0.077 4.662 4.740 -0.001 0.000 0.186 82 N C 1.620 177.201 175.510 0.118 0.000 1.023 82 N CA 1.051 54.076 53.050 -0.041 0.000 0.852 82 N CB 0.108 38.318 38.487 -0.461 0.000 0.998 82 N HN 0.121 nan 8.380 nan 0.000 0.424 83 A N 1.595 124.440 122.820 0.041 0.000 1.877 83 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 83 A C 2.308 180.067 177.584 0.292 0.000 1.186 83 A CA 1.359 53.531 52.037 0.224 0.000 0.620 83 A CB -0.602 18.526 19.000 0.215 0.000 0.822 83 A HN 0.346 nan 8.150 nan 0.000 0.443 84 M N -0.819 118.912 119.600 0.218 0.000 2.108 84 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 84 M C 2.543 178.899 176.300 0.094 0.000 1.066 84 M CA 1.784 57.192 55.300 0.181 0.000 1.107 84 M CB -0.361 32.304 32.600 0.108 0.000 1.356 84 M HN 0.527 nan 8.290 nan 0.000 0.406 85 S N 0.191 115.987 115.700 0.160 0.000 2.355 85 S HA -0.144 4.326 4.470 -0.001 0.000 0.222 85 S C 1.749 176.410 174.600 0.102 0.000 1.031 85 S CA 1.001 59.349 58.200 0.246 0.000 0.993 85 S CB -0.333 63.171 63.200 0.506 0.000 0.859 85 S HN 0.438 nan 8.310 nan 0.000 0.453 86 F N 3.039 122.811 119.950 -0.298 0.000 2.095 86 F HA -0.044 4.483 4.527 -0.001 0.000 0.298 86 F C 2.439 178.034 175.800 -0.341 0.000 1.104 86 F CA 1.989 59.620 58.000 -0.616 0.000 1.232 86 F CB -0.813 37.922 39.000 -0.442 0.000 0.987 86 F HN 0.200 nan 8.300 nan 0.000 0.475 87 R N 0.238 120.556 120.500 -0.304 0.000 2.073 87 R HA -0.199 4.140 4.340 -0.001 0.000 0.234 87 R C 2.564 178.651 176.300 -0.356 0.000 1.134 87 R CA 1.693 57.510 56.100 -0.473 0.000 0.952 87 R CB -0.486 29.434 30.300 -0.634 0.000 0.850 87 R HN 0.286 nan 8.270 nan 0.000 0.433 88 R N 0.194 120.557 120.500 -0.227 0.000 2.096 88 R HA -0.170 4.170 4.340 -0.001 0.000 0.240 88 R C 2.119 178.314 176.300 -0.174 0.000 1.139 88 R CA 1.914 57.912 56.100 -0.170 0.000 0.952 88 R CB -0.444 29.809 30.300 -0.078 0.000 0.854 88 R HN 0.352 nan 8.270 nan 0.000 0.436 89 A N 0.894 123.646 122.820 -0.114 0.000 1.877 89 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 89 A C 2.228 179.764 177.584 -0.080 0.000 1.186 89 A CA 1.419 53.447 52.037 -0.015 0.000 0.620 89 A CB -0.548 18.506 19.000 0.089 0.000 0.822 89 A HN 0.384 nan 8.150 nan 0.000 0.443 90 L N -0.845 120.228 121.223 -0.251 0.000 2.201 90 L HA -0.066 4.273 4.340 -0.001 0.000 0.212 90 L C 2.099 178.859 176.870 -0.183 0.000 1.105 90 L CA 0.617 55.305 54.840 -0.253 0.000 0.775 90 L CB -0.389 41.376 42.059 -0.490 0.000 0.913 90 L HN 0.334 nan 8.230 nan 0.000 0.440 91 L N -0.773 120.315 121.223 -0.224 0.000 2.610 91 L HA -0.064 4.276 4.340 -0.001 0.000 0.232 91 L C 2.438 179.173 176.870 -0.225 0.000 1.149 91 L CA -0.009 54.710 54.840 -0.203 0.000 0.872 91 L CB -0.251 41.679 42.059 -0.215 0.000 0.992 91 L HN 0.137 nan 8.230 nan 0.000 0.447 92 R N -0.367 119.962 120.500 -0.285 0.000 2.115 92 R HA -0.004 4.336 4.340 -0.001 0.000 0.226 92 R C -0.376 175.514 176.300 -0.684 0.000 1.100 92 R CA 1.024 56.793 56.100 -0.551 0.000 0.980 92 R CB -0.059 29.736 30.300 -0.843 0.000 0.875 92 R HN 0.142 nan 8.270 nan 0.000 0.445 93 Y N -0.528 119.733 120.300 -0.066 0.000 2.468 93 Y HA 0.432 4.981 4.550 -0.001 0.000 0.342 93 Y C 0.241 176.117 175.900 -0.040 0.000 1.021 93 Y CA -1.351 56.731 58.100 -0.030 0.000 1.079 93 Y CB 0.970 39.435 38.460 0.007 0.000 1.226 93 Y HN -0.217 nan 8.280 nan 0.000 0.460 94 R N 2.033 122.601 120.500 0.113 0.000 2.585 94 R HA -0.054 4.286 4.340 -0.001 0.000 0.275 94 R C -0.550 175.783 176.300 0.056 0.000 1.018 94 R CA 0.658 56.789 56.100 0.051 0.000 1.072 94 R CB -0.021 30.305 30.300 0.043 0.000 0.953 94 R HN 0.883 nan 8.270 nan 0.000 0.419 95 D N 2.124 122.534 120.400 0.016 0.000 2.837 95 D HA -0.173 4.467 4.640 -0.001 0.000 0.230 95 D C 0.910 177.224 176.300 0.023 0.000 1.152 95 D CA 1.253 55.257 54.000 0.007 0.000 0.736 95 D CB -1.244 39.559 40.800 0.006 0.000 1.084 95 D HN 0.883 nan 8.370 nan 0.000 0.429 96 G N 0.317 109.137 108.800 0.032 0.000 2.402 96 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.216 96 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.216 96 G C 1.726 176.641 174.900 0.025 0.000 1.162 96 G CA 1.374 46.508 45.100 0.058 0.000 0.777 96 G HN 0.548 nan 8.290 nan 0.000 0.539 97 A N 0.733 123.535 122.820 -0.029 0.000 1.930 97 A HA 0.034 4.354 4.320 -0.001 0.000 0.217 97 A C 2.282 179.896 177.584 0.049 0.000 1.175 97 A CA 1.872 53.893 52.037 -0.026 0.000 0.627 97 A CB -0.302 18.647 19.000 -0.084 0.000 0.815 97 A HN 0.371 nan 8.150 nan 0.000 0.443 98 K N -0.473 119.942 120.400 0.024 0.000 2.097 98 K HA -0.039 4.281 4.320 -0.001 0.000 0.205 98 K C 1.834 178.456 176.600 0.036 0.000 1.050 98 K CA 1.258 57.560 56.287 0.025 0.000 0.938 98 K CB -0.256 32.246 32.500 0.004 0.000 0.718 98 K HN 0.311 nan 8.250 nan 0.000 0.442 99 V N 0.555 120.496 119.914 0.044 0.000 2.295 99 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 99 V C 2.200 178.327 176.094 0.056 0.000 1.049 99 V CA 2.120 64.443 62.300 0.039 0.000 1.024 99 V CB -0.576 31.268 31.823 0.036 0.000 0.648 99 V HN 0.382 nan 8.190 nan 0.000 0.447 100 H N -0.249 118.834 119.070 0.022 0.000 2.353 100 H HA -0.139 4.417 4.556 -0.001 0.000 0.300 100 H C 2.164 177.526 175.328 0.058 0.000 1.090 100 H CA 1.994 58.075 56.048 0.055 0.000 1.327 100 H CB -0.126 29.685 29.762 0.083 0.000 1.383 100 H HN 0.283 nan 8.280 nan 0.000 0.508 101 L N -0.313 120.948 121.223 0.064 0.000 2.046 101 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 101 L C 2.223 179.071 176.870 -0.038 0.000 1.077 101 L CA 1.633 56.490 54.840 0.029 0.000 0.747 101 L CB -0.760 41.339 42.059 0.065 0.000 0.896 101 L HN 0.575 nan 8.230 nan 0.000 0.432 102 G N -1.145 107.638 108.800 -0.028 0.000 2.848 102 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.208 102 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.208 102 G C 0.347 175.222 174.900 -0.043 0.000 1.152 102 G CA 0.188 45.273 45.100 -0.026 0.000 0.789 102 G HN 0.341 nan 8.290 nan 0.000 0.531 103 T N 1.044 115.548 114.554 -0.083 0.000 2.823 103 T HA 0.464 4.813 4.350 -0.001 0.000 0.279 103 T C 0.083 174.719 174.700 -0.107 0.000 0.998 103 T CA -0.729 61.318 62.100 -0.088 0.000 0.994 103 T CB 1.927 70.734 68.868 -0.101 0.000 0.960 103 T HN 0.140 nan 8.240 nan 0.000 0.448 104 R N 2.336 122.797 120.500 -0.064 0.000 2.643 104 R HA 0.276 4.616 4.340 -0.001 0.000 0.270 104 R C -2.386 173.849 176.300 -0.108 0.000 1.061 104 R CA -1.363 54.706 56.100 -0.053 0.000 1.107 104 R CB -0.338 29.966 30.300 0.006 0.000 0.999 104 R HN 0.378 nan 8.270 nan 0.000 0.460 105 P HA -0.019 nan 4.420 nan 0.000 0.271 105 P C -0.882 176.243 177.300 -0.292 0.000 1.233 105 P CA -0.063 62.816 63.100 -0.367 0.000 0.789 105 P CB 0.504 31.755 31.700 -0.749 0.000 0.951 106 D N -0.721 119.533 120.400 -0.244 0.000 2.467 106 D HA 0.121 4.761 4.640 -0.001 0.000 0.245 106 D C 0.803 177.152 176.300 0.082 0.000 1.038 106 D CA -0.628 53.361 54.000 -0.019 0.000 1.038 106 D CB 0.487 41.286 40.800 -0.002 0.000 1.278 106 D HN 0.177 nan 8.370 nan 0.000 0.564 107 E N 0.083 120.400 120.200 0.195 0.000 2.208 107 E HA -0.244 4.106 4.350 -0.001 0.000 0.202 107 E C 1.435 178.112 176.600 0.128 0.000 1.014 107 E CA 1.487 58.006 56.400 0.199 0.000 0.819 107 E CB 0.024 29.788 29.700 0.106 0.000 0.735 107 E HN 0.452 nan 8.360 nan 0.000 0.469 108 K N 0.241 120.677 120.400 0.060 0.000 1.967 108 K HA -0.115 4.205 4.320 -0.001 0.000 0.212 108 K C 2.369 178.980 176.600 0.020 0.000 1.044 108 K CA 1.203 57.510 56.287 0.033 0.000 0.942 108 K CB -0.248 32.264 32.500 0.020 0.000 0.726 108 K HN 0.060 nan 8.250 nan 0.000 0.440 109 Q N -0.207 119.574 119.800 -0.033 0.000 2.047 109 Q HA -0.263 4.076 4.340 -0.001 0.000 0.211 109 Q C 2.176 178.141 176.000 -0.058 0.000 1.005 109 Q CA 2.149 57.903 55.803 -0.082 0.000 0.866 109 Q CB -0.430 28.190 28.738 -0.197 0.000 0.938 109 Q HN 0.323 nan 8.270 nan 0.000 0.414 110 Y N 1.254 121.567 120.300 0.022 0.000 2.040 110 Y HA -0.280 4.270 4.550 -0.001 0.000 0.275 110 Y C 2.185 178.089 175.900 0.007 0.000 1.171 110 Y CA 1.562 59.670 58.100 0.013 0.000 1.123 110 Y CB -0.693 37.772 38.460 0.009 0.000 0.963 110 Y HN 0.194 nan 8.280 nan 0.000 0.493 111 D N -1.082 119.418 120.400 0.167 0.000 2.123 111 D HA -0.148 4.491 4.640 -0.001 0.000 0.196 111 D C 2.177 178.506 176.300 0.048 0.000 0.992 111 D CA 1.917 55.967 54.000 0.084 0.000 0.833 111 D CB -0.656 40.178 40.800 0.056 0.000 0.954 111 D HN 0.309 nan 8.370 nan 0.000 0.455 112 T N 0.414 114.990 114.554 0.036 0.000 2.708 112 T HA -0.087 4.262 4.350 -0.001 0.000 0.266 112 T C 2.215 176.929 174.700 0.025 0.000 1.037 112 T CA 0.702 62.809 62.100 0.012 0.000 1.146 112 T CB -0.293 68.576 68.868 0.001 0.000 0.865 112 T HN -0.047 nan 8.240 nan 0.000 0.435 113 V N 1.535 121.477 119.914 0.046 0.000 2.469 113 V HA -0.174 3.946 4.120 -0.001 0.000 0.251 113 V C 2.536 178.661 176.094 0.051 0.000 1.064 113 V CA 1.985 64.319 62.300 0.058 0.000 1.066 113 V CB -0.589 31.277 31.823 0.071 0.000 0.667 113 V HN 0.463 nan 8.190 nan 0.000 0.461 114 E N 0.610 120.842 120.200 0.054 0.000 2.051 114 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 114 E C 2.162 178.770 176.600 0.015 0.000 0.991 114 E CA 2.219 58.640 56.400 0.036 0.000 0.799 114 E CB -0.531 29.191 29.700 0.036 0.000 0.748 114 E HN 0.578 nan 8.360 nan 0.000 0.449 115 T N 0.656 115.211 114.554 0.001 0.000 2.867 115 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 115 T C 1.733 176.410 174.700 -0.039 0.000 1.057 115 T CA 1.378 63.464 62.100 -0.023 0.000 1.136 115 T CB -0.197 68.640 68.868 -0.051 0.000 0.874 115 T HN 0.285 nan 8.240 nan 0.000 0.466 116 Q N 0.356 120.130 119.800 -0.043 0.000 2.079 116 Q HA 0.074 4.413 4.340 -0.001 0.000 0.200 116 Q C 2.367 178.390 176.000 0.039 0.000 0.974 116 Q CA 0.950 56.724 55.803 -0.047 0.000 0.840 116 Q CB -0.306 28.476 28.738 0.074 0.000 0.898 116 Q HN 0.432 nan 8.270 nan 0.000 0.430 117 L N 0.309 121.546 121.223 0.022 0.000 2.046 117 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 117 L C 2.707 179.575 176.870 -0.003 0.000 1.077 117 L CA 1.241 56.079 54.840 -0.004 0.000 0.747 117 L CB -0.313 41.742 42.059 -0.007 0.000 0.896 117 L HN 0.218 nan 8.230 nan 0.000 0.432 118 R N -0.321 120.189 120.500 0.015 0.000 2.080 118 R HA -0.269 4.070 4.340 -0.001 0.000 0.236 118 R C 2.385 178.708 176.300 0.038 0.000 1.137 118 R CA 2.084 58.195 56.100 0.019 0.000 0.943 118 R CB -0.543 29.771 30.300 0.023 0.000 0.846 118 R HN 0.201 nan 8.270 nan 0.000 0.431 119 F N 0.942 120.832 119.950 -0.098 0.000 2.065 119 F HA -0.294 4.232 4.527 -0.000 0.000 0.298 119 F C 2.058 177.833 175.800 -0.042 0.000 1.112 119 F CA 1.820 59.758 58.000 -0.105 0.000 1.212 119 F CB -0.208 38.642 39.000 -0.250 0.000 0.975 119 F HN 0.043 nan 8.300 nan 0.000 0.476 120 M N 0.342 119.862 119.600 -0.135 0.000 2.132 120 M HA -0.139 4.341 4.480 -0.001 0.000 0.263 120 M C 2.384 178.628 176.300 -0.093 0.000 1.065 120 M CA 2.099 57.249 55.300 -0.249 0.000 1.122 120 M CB -2.005 30.391 32.600 -0.340 0.000 1.365 120 M HN 0.419 nan 8.290 nan 0.000 0.411 121 T N -1.789 112.727 114.554 -0.064 0.000 2.867 121 T HA -0.125 4.225 4.350 -0.001 0.000 0.268 121 T C 1.531 176.202 174.700 -0.047 0.000 1.057 121 T CA 1.339 63.422 62.100 -0.027 0.000 1.136 121 T CB -0.438 68.411 68.868 -0.031 0.000 0.874 121 T HN 0.456 nan 8.240 nan 0.000 0.466 122 E N 1.227 121.380 120.200 -0.078 0.000 2.347 122 E HA 0.043 4.393 4.350 -0.001 0.000 0.196 122 E C 1.450 177.998 176.600 -0.086 0.000 1.008 122 E CA 0.373 56.730 56.400 -0.072 0.000 0.852 122 E CB -0.039 29.627 29.700 -0.058 0.000 0.783 122 E HN 0.534 nan 8.360 nan 0.000 0.505 123 N N -0.395 118.236 118.700 -0.114 0.000 2.251 123 N HA 0.047 4.786 4.740 -0.001 0.000 0.217 123 N C 0.631 176.095 175.510 -0.076 0.000 1.124 123 N CA 0.648 53.667 53.050 -0.051 0.000 0.843 123 N CB 1.506 39.969 38.487 -0.039 0.000 1.024 123 N HN 0.257 nan 8.380 nan 0.000 0.501 124 G N 0.665 109.401 108.800 -0.106 0.000 2.213 124 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.226 124 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.226 124 G C -0.009 174.712 174.900 -0.300 0.000 0.992 124 G CA -0.522 44.457 45.100 -0.201 0.000 0.632 124 G HN 0.241 nan 8.290 nan 0.000 0.511 125 F N 3.214 123.005 119.950 -0.265 0.000 2.538 125 F HA 0.469 4.996 4.527 -0.001 0.000 0.371 125 F C 1.639 177.319 175.800 -0.200 0.000 1.087 125 F CA 0.311 58.148 58.000 -0.271 0.000 1.250 125 F CB 0.904 39.699 39.000 -0.341 0.000 1.110 125 F HN 0.308 nan 8.300 nan 0.000 0.570 126 S N 3.626 119.307 115.700 -0.032 0.000 2.576 126 S HA 0.071 4.540 4.470 -0.001 0.000 0.272 126 S C 1.222 175.786 174.600 -0.060 0.000 1.352 126 S CA -0.775 57.390 58.200 -0.058 0.000 1.021 126 S CB 0.527 63.672 63.200 -0.091 0.000 0.887 126 S HN 0.700 nan 8.310 nan 0.000 0.542 127 L N 0.946 122.120 121.223 -0.081 0.000 2.081 127 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 127 L C 2.947 179.722 176.870 -0.157 0.000 1.080 127 L CA 2.121 56.904 54.840 -0.095 0.000 0.754 127 L CB -0.609 41.403 42.059 -0.078 0.000 0.893 127 L HN 0.867 nan 8.230 nan 0.000 0.433 128 R N -0.584 119.781 120.500 -0.225 0.000 2.073 128 R HA -0.097 4.243 4.340 -0.001 0.000 0.229 128 R C 1.620 177.564 176.300 -0.592 0.000 1.120 128 R CA 1.587 57.426 56.100 -0.436 0.000 0.967 128 R CB -0.673 29.344 30.300 -0.472 0.000 0.862 128 R HN 0.149 nan 8.270 nan 0.000 0.436 129 D N 0.379 120.571 120.400 -0.347 0.000 2.149 129 D HA 0.000 4.640 4.640 -0.001 0.000 0.201 129 D C 1.999 178.187 176.300 -0.188 0.000 0.972 129 D CA 1.577 55.459 54.000 -0.197 0.000 0.835 129 D CB -0.633 40.156 40.800 -0.019 0.000 0.966 129 D HN 0.480 nan 8.370 nan 0.000 0.476 130 G N 1.390 110.077 108.800 -0.188 0.000 2.446 130 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 130 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 130 G C 1.490 176.209 174.900 -0.301 0.000 1.168 130 G CA 0.281 45.134 45.100 -0.413 0.000 0.771 130 G HN 0.231 nan 8.290 nan 0.000 0.551 131 L N -0.660 120.452 121.223 -0.186 0.000 2.056 131 L HA -0.002 4.337 4.340 -0.001 0.000 0.207 131 L C 2.691 179.568 176.870 0.013 0.000 1.078 131 L CA 1.541 56.332 54.840 -0.082 0.000 0.749 131 L CB -0.829 41.203 42.059 -0.044 0.000 0.901 131 L HN 0.231 nan 8.230 nan 0.000 0.433 132 Y N 0.442 120.651 120.300 -0.151 0.000 2.165 132 Y HA -0.196 4.354 4.550 -0.001 0.000 0.286 132 Y C 2.778 178.537 175.900 -0.235 0.000 1.155 132 Y CA 0.803 58.817 58.100 -0.143 0.000 1.164 132 Y CB -1.366 37.029 38.460 -0.109 0.000 0.978 132 Y HN 0.250 nan 8.280 nan 0.000 0.513 133 A N 0.214 122.863 122.820 -0.285 0.000 1.865 133 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 133 A C 2.407 179.884 177.584 -0.179 0.000 1.191 133 A CA 1.929 53.609 52.037 -0.595 0.000 0.623 133 A CB -1.102 17.316 19.000 -0.970 0.000 0.826 133 A HN 0.399 nan 8.150 nan 0.000 0.444 134 I N -0.187 120.300 120.570 -0.138 0.000 2.202 134 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 134 I C 2.910 178.989 176.117 -0.063 0.000 1.091 134 I CA 1.489 62.764 61.300 -0.043 0.000 1.368 134 I CB -0.274 37.722 38.000 -0.007 0.000 1.058 134 I HN 0.484 nan 8.210 nan 0.000 0.410 135 S N 1.267 116.904 115.700 -0.105 0.000 2.365 135 S HA -0.275 4.195 4.470 -0.001 0.000 0.225 135 S C 2.274 176.623 174.600 -0.419 0.000 1.039 135 S CA 1.596 59.629 58.200 -0.278 0.000 1.033 135 S CB -0.446 62.632 63.200 -0.203 0.000 0.887 135 S HN 0.426 nan 8.310 nan 0.000 0.447 136 A N 0.909 123.647 122.820 -0.137 0.000 1.902 136 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 136 A C 2.472 180.128 177.584 0.120 0.000 1.181 136 A CA 1.847 53.909 52.037 0.042 0.000 0.623 136 A CB -1.199 17.960 19.000 0.266 0.000 0.818 136 A HN 0.531 nan 8.150 nan 0.000 0.443 137 V N -0.673 119.326 119.914 0.141 0.000 2.343 137 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 137 V C 2.792 178.992 176.094 0.178 0.000 1.051 137 V CA 2.284 64.682 62.300 0.162 0.000 1.036 137 V CB -0.755 31.149 31.823 0.135 0.000 0.654 137 V HN 0.620 nan 8.190 nan 0.000 0.451 138 S N -1.291 114.465 115.700 0.092 0.000 2.348 138 S HA -0.227 4.243 4.470 -0.001 0.000 0.221 138 S C 2.005 176.800 174.600 0.326 0.000 1.033 138 S CA 1.656 59.962 58.200 0.177 0.000 1.010 138 S CB -0.341 62.873 63.200 0.023 0.000 0.891 138 S HN 0.719 nan 8.310 nan 0.000 0.442 139 H N 1.150 120.331 119.070 0.186 0.000 2.353 139 H HA 0.111 4.666 4.556 -0.001 0.000 0.300 139 H C 2.385 177.807 175.328 0.156 0.000 1.090 139 H CA 1.269 57.411 56.048 0.156 0.000 1.327 139 H CB -1.087 28.746 29.762 0.119 0.000 1.383 139 H HN 0.460 nan 8.280 nan 0.000 0.508 140 A N 0.223 123.225 122.820 0.302 0.000 1.902 140 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 140 A C 2.576 180.330 177.584 0.282 0.000 1.181 140 A CA 2.130 54.319 52.037 0.253 0.000 0.623 140 A CB -0.895 18.236 19.000 0.219 0.000 0.818 140 A HN 0.446 nan 8.150 nan 0.000 0.443 141 T N 0.068 114.822 114.554 0.333 0.000 2.746 141 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 141 T C 1.816 176.535 174.700 0.032 0.000 1.039 141 T CA 1.466 63.725 62.100 0.266 0.000 1.142 141 T CB -0.339 68.728 68.868 0.332 0.000 0.866 141 T HN 0.234 nan 8.240 nan 0.000 0.444 142 L N 1.387 122.671 121.223 0.101 0.000 2.017 142 L HA 0.081 4.420 4.340 -0.001 0.000 0.208 142 L C 2.652 179.534 176.870 0.020 0.000 1.073 142 L CA 1.919 56.774 54.840 0.025 0.000 0.745 142 L CB -1.246 40.910 42.059 0.161 0.000 0.894 142 L HN 0.327 nan 8.230 nan 0.000 0.432 143 G N -1.454 107.392 108.800 0.078 0.000 2.418 143 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 143 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 143 G C 1.619 176.540 174.900 0.034 0.000 1.158 143 G CA 0.866 46.001 45.100 0.057 0.000 0.771 143 G HN 0.604 nan 8.290 nan 0.000 0.545 144 A N 0.100 122.949 122.820 0.049 0.000 1.877 144 A HA 0.046 4.366 4.320 -0.001 0.000 0.216 144 A C 2.623 180.170 177.584 -0.062 0.000 1.186 144 A CA 2.041 54.092 52.037 0.024 0.000 0.620 144 A CB -0.694 18.357 19.000 0.084 0.000 0.822 144 A HN 0.278 nan 8.150 nan 0.000 0.443 145 V N -0.088 119.748 119.914 -0.130 0.000 2.323 145 V HA -0.216 3.903 4.120 -0.001 0.000 0.244 145 V C 2.555 178.582 176.094 -0.111 0.000 1.041 145 V CA 1.746 63.943 62.300 -0.173 0.000 1.025 145 V CB -0.848 30.817 31.823 -0.263 0.000 0.656 145 V HN 0.543 nan 8.190 nan 0.000 0.451 146 L N -0.283 120.891 121.223 -0.081 0.000 2.013 146 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 146 L C 2.823 179.666 176.870 -0.044 0.000 1.073 146 L CA 1.648 56.455 54.840 -0.054 0.000 0.753 146 L CB -0.623 41.419 42.059 -0.028 0.000 0.890 146 L HN 0.336 nan 8.230 nan 0.000 0.432 147 E N -0.342 119.842 120.200 -0.027 0.000 2.077 147 E HA -0.300 4.050 4.350 -0.001 0.000 0.193 147 E C 2.070 178.663 176.600 -0.013 0.000 0.989 147 E CA 1.379 57.773 56.400 -0.010 0.000 0.800 147 E CB -0.185 29.522 29.700 0.011 0.000 0.746 147 E HN 0.542 nan 8.360 nan 0.000 0.452 148 Q N 0.541 120.322 119.800 -0.033 0.000 2.096 148 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 148 Q C 2.053 178.029 176.000 -0.039 0.000 0.982 148 Q CA 1.542 57.322 55.803 -0.038 0.000 0.850 148 Q CB 0.093 28.787 28.738 -0.073 0.000 0.901 148 Q HN 0.298 nan 8.270 nan 0.000 0.422 149 Q N -0.548 119.217 119.800 -0.058 0.000 2.212 149 Q HA -0.134 4.205 4.340 -0.001 0.000 0.199 149 Q C 1.738 177.697 176.000 -0.068 0.000 0.950 149 Q CA 0.990 56.757 55.803 -0.059 0.000 0.863 149 Q CB 0.192 28.889 28.738 -0.068 0.000 0.944 149 Q HN 0.321 nan 8.270 nan 0.000 0.465 150 E N -0.397 119.749 120.200 -0.091 0.000 2.007 150 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 150 E C 0.268 176.711 176.600 -0.262 0.000 0.999 150 E CA 1.156 57.437 56.400 -0.199 0.000 0.811 150 E CB 0.335 29.913 29.700 -0.203 0.000 0.762 150 E HN 0.191 nan 8.360 nan 0.000 0.450 167 P HA 0.546 nan 4.420 nan 0.000 0.276 167 P C -2.327 174.972 177.300 -0.002 0.000 1.244 167 P CA -1.329 61.770 63.100 -0.002 0.000 0.801 167 P CB 0.250 31.950 31.700 -0.001 0.000 1.006 168 P HA -0.210 nan 4.420 nan 0.000 0.214 168 P C 1.333 178.633 177.300 -0.002 0.000 1.164 168 P CA 1.416 64.515 63.100 -0.002 0.000 0.942 168 P CB -0.142 31.558 31.700 -0.001 0.000 0.791 169 L N -2.298 118.924 121.223 -0.000 0.000 2.109 169 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 169 L C 2.475 179.345 176.870 0.000 0.000 1.086 169 L CA 1.299 56.139 54.840 0.000 0.000 0.760 169 L CB -1.654 40.406 42.059 0.002 0.000 0.910 169 L HN -0.065 nan 8.230 nan 0.000 0.437 170 L N -0.423 120.800 121.223 0.001 0.000 2.046 170 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 170 L C 2.758 179.627 176.870 -0.002 0.000 1.077 170 L CA 1.577 56.417 54.840 0.001 0.000 0.747 170 L CB -0.595 41.465 42.059 0.001 0.000 0.896 170 L HN 0.214 nan 8.230 nan 0.000 0.432 171 R N -0.323 120.176 120.500 -0.003 0.000 2.122 171 R HA -0.260 4.079 4.340 -0.001 0.000 0.236 171 R C 2.052 178.349 176.300 -0.005 0.000 1.129 171 R CA 2.307 58.404 56.100 -0.005 0.000 0.925 171 R CB -0.381 29.916 30.300 -0.005 0.000 0.850 171 R HN 0.335 nan 8.270 nan 0.000 0.431 172 E N -0.644 119.554 120.200 -0.004 0.000 2.478 172 E HA -0.028 4.321 4.350 -0.001 0.000 0.198 172 E C 1.248 177.844 176.600 -0.006 0.000 1.046 172 E CA 0.885 57.282 56.400 -0.005 0.000 0.870 172 E CB 0.256 29.953 29.700 -0.004 0.000 0.818 172 E HN 0.500 nan 8.360 nan 0.000 0.527 173 A N -0.434 122.382 122.820 -0.006 0.000 1.984 173 A HA 0.010 4.329 4.320 -0.001 0.000 0.214 173 A C 1.699 179.278 177.584 -0.010 0.000 1.173 173 A CA 0.299 52.332 52.037 -0.008 0.000 0.673 173 A CB -0.060 18.938 19.000 -0.004 0.000 0.830 173 A HN 0.184 nan 8.150 nan 0.000 0.453 174 L N 0.528 121.747 121.223 -0.007 0.000 2.141 174 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 174 L C 2.525 179.389 176.870 -0.011 0.000 1.094 174 L CA 1.989 56.824 54.840 -0.008 0.000 0.763 174 L CB -0.817 41.238 42.059 -0.007 0.000 0.908 174 L HN 0.653 nan 8.230 nan 0.000 0.437 175 Q N -1.070 118.723 119.800 -0.011 0.000 2.449 175 Q HA -0.172 4.168 4.340 -0.001 0.000 0.214 175 Q C 1.732 177.724 176.000 -0.014 0.000 0.986 175 Q CA 1.847 57.642 55.803 -0.012 0.000 0.893 175 Q CB -0.686 28.045 28.738 -0.011 0.000 0.940 175 Q HN 0.522 nan 8.270 nan 0.000 0.477 176 I N -1.620 118.940 120.570 -0.016 0.000 3.718 176 I HA 0.107 4.277 4.170 -0.001 0.000 0.297 176 I C 1.679 177.783 176.117 -0.022 0.000 1.220 176 I CA 0.170 61.457 61.300 -0.021 0.000 1.381 176 I CB 0.098 38.082 38.000 -0.027 0.000 1.238 176 I HN 0.179 nan 8.210 nan 0.000 0.448 177 M N 0.444 120.033 119.600 -0.018 0.000 2.394 177 M HA -0.093 4.386 4.480 -0.001 0.000 0.264 177 M C 0.776 177.069 176.300 -0.011 0.000 1.073 177 M CA 1.875 57.167 55.300 -0.015 0.000 1.111 177 M CB -0.232 32.364 32.600 -0.008 0.000 1.401 177 M HN 0.021 nan 8.290 nan 0.000 0.448 178 D N -1.270 119.123 120.400 -0.012 0.000 2.441 178 D HA 0.188 4.828 4.640 -0.001 0.000 0.210 178 D C 0.069 176.361 176.300 -0.014 0.000 1.102 178 D CA 0.241 54.233 54.000 -0.012 0.000 0.840 178 D CB 0.329 41.122 40.800 -0.012 0.000 0.990 178 D HN 0.157 nan 8.370 nan 0.000 0.505 179 S N 1.635 117.326 115.700 -0.015 0.000 3.812 179 S HA 0.314 4.783 4.470 -0.001 0.000 0.195 179 S C -0.667 173.923 174.600 -0.017 0.000 1.460 179 S CA -0.351 57.840 58.200 -0.016 0.000 1.052 179 S CB -0.077 63.114 63.200 -0.015 0.000 1.385 179 S HN 0.221 nan 8.310 nan 0.000 0.490 180 D N 0.509 120.899 120.400 -0.017 0.000 3.053 180 D HA -0.041 4.599 4.640 -0.001 0.000 0.267 180 D C -2.230 174.059 176.300 -0.019 0.000 0.998 180 D CA -0.378 53.611 54.000 -0.018 0.000 0.770 180 D CB 0.413 41.204 40.800 -0.015 0.000 2.505 180 D HN -0.029 nan 8.370 nan 0.000 0.477 181 D N 2.528 122.913 120.400 -0.025 0.000 2.781 181 D HA 0.469 5.109 4.640 -0.001 0.000 0.254 181 D C 1.434 177.715 176.300 -0.033 0.000 1.213 181 D CA 0.723 54.704 54.000 -0.031 0.000 0.994 181 D CB 0.291 41.064 40.800 -0.045 0.000 1.019 181 D HN 0.764 nan 8.370 nan 0.000 0.514 182 G N 1.744 110.536 108.800 -0.012 0.000 2.267 182 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.257 182 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.257 182 G C 1.074 176.002 174.900 0.046 0.000 0.998 182 G CA 0.561 45.665 45.100 0.008 0.000 0.620 182 G HN 0.479 nan 8.290 nan 0.000 0.529 183 E N 0.121 120.337 120.200 0.028 0.000 2.038 183 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 183 E C 2.281 178.954 176.600 0.121 0.000 1.000 183 E CA 1.662 58.111 56.400 0.082 0.000 0.803 183 E CB -0.210 29.509 29.700 0.033 0.000 0.750 183 E HN 0.700 nan 8.360 nan 0.000 0.448 184 Q N -0.203 119.626 119.800 0.048 0.000 2.014 184 Q HA -0.239 4.100 4.340 -0.001 0.000 0.207 184 Q C 2.166 178.170 176.000 0.007 0.000 0.993 184 Q CA 1.849 57.661 55.803 0.015 0.000 0.850 184 Q CB -0.248 28.480 28.738 -0.017 0.000 0.916 184 Q HN 0.379 nan 8.270 nan 0.000 0.417 185 A N 0.233 123.060 122.820 0.012 0.000 1.883 185 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 185 A C 1.851 179.467 177.584 0.053 0.000 1.186 185 A CA 1.600 53.639 52.037 0.003 0.000 0.624 185 A CB -1.036 17.983 19.000 0.032 0.000 0.822 185 A HN 0.595 nan 8.150 nan 0.000 0.444 186 F N 0.625 120.559 119.950 -0.026 0.000 2.069 186 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 186 F C 1.911 177.691 175.800 -0.033 0.000 1.113 186 F CA 1.861 59.851 58.000 -0.017 0.000 1.214 186 F CB -0.382 38.603 39.000 -0.024 0.000 0.978 186 F HN 0.144 nan 8.300 nan 0.000 0.474 187 L N -0.548 120.583 121.223 -0.154 0.000 2.046 187 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 187 L C 2.553 179.238 176.870 -0.308 0.000 1.077 187 L CA 1.901 56.578 54.840 -0.270 0.000 0.747 187 L CB -1.052 40.962 42.059 -0.075 0.000 0.896 187 L HN 0.277 nan 8.230 nan 0.000 0.432 188 H N -0.253 118.601 119.070 -0.360 0.000 2.321 188 H HA -0.123 4.432 4.556 -0.001 0.000 0.300 188 H C 2.158 177.070 175.328 -0.693 0.000 1.087 188 H CA 1.752 57.466 56.048 -0.556 0.000 1.319 188 H CB -0.148 29.255 29.762 -0.599 0.000 1.379 188 H HN 0.248 nan 8.280 nan 0.000 0.501 189 G N 0.317 108.934 108.800 -0.304 0.000 2.422 189 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 189 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 189 G C 1.656 176.499 174.900 -0.095 0.000 1.146 189 G CA 0.867 45.944 45.100 -0.038 0.000 0.769 189 G HN 0.395 nan 8.290 nan 0.000 0.547 190 L N 0.564 121.597 121.223 -0.317 0.000 2.042 190 L HA -0.015 4.324 4.340 -0.001 0.000 0.210 190 L C 2.593 179.327 176.870 -0.227 0.000 1.076 190 L CA 1.833 56.478 54.840 -0.325 0.000 0.749 190 L CB -0.339 41.386 42.059 -0.555 0.000 0.893 190 L HN 0.095 nan 8.230 nan 0.000 0.432 191 E N -1.093 118.937 120.200 -0.283 0.000 2.106 191 E HA -0.215 4.135 4.350 -0.001 0.000 0.192 191 E C 2.058 178.588 176.600 -0.118 0.000 0.984 191 E CA 1.003 57.259 56.400 -0.240 0.000 0.806 191 E CB -0.477 29.012 29.700 -0.351 0.000 0.750 191 E HN 0.536 nan 8.360 nan 0.000 0.458 192 W N 0.688 121.852 121.300 -0.227 0.000 2.315 192 W HA -0.159 4.500 4.660 -0.001 0.000 0.323 192 W C 2.241 178.633 176.519 -0.212 0.000 1.233 192 W CA 0.707 57.945 57.345 -0.179 0.000 1.267 192 W CB -1.213 28.176 29.460 -0.119 0.000 1.160 192 W HN 0.144 nan 8.180 nan 0.000 0.474 193 L N -0.050 121.164 121.223 -0.016 0.000 2.291 193 L HA -0.028 4.312 4.340 -0.001 0.000 0.214 193 L C 2.014 178.490 176.870 -0.657 0.000 1.120 193 L CA 1.332 55.965 54.840 -0.344 0.000 0.799 193 L CB -0.867 41.038 42.059 -0.257 0.000 0.925 193 L HN -0.122 nan 8.230 nan 0.000 0.446 194 I N -0.985 119.409 120.570 -0.293 0.000 2.202 194 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 194 I C 2.578 178.753 176.117 0.097 0.000 1.091 194 I CA 0.977 62.277 61.300 0.000 0.000 1.368 194 I CB -0.237 37.788 38.000 0.042 0.000 1.058 194 I HN 0.225 nan 8.210 nan 0.000 0.410 195 R N 1.604 122.115 120.500 0.018 0.000 2.096 195 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 195 R C 2.110 178.463 176.300 0.088 0.000 1.127 195 R CA 1.725 57.867 56.100 0.069 0.000 0.968 195 R CB -1.217 29.112 30.300 0.048 0.000 0.861 195 R HN 0.339 nan 8.270 nan 0.000 0.440 196 G N -0.458 108.338 108.800 -0.007 0.000 2.418 196 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 196 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 196 G C 1.025 176.046 174.900 0.201 0.000 1.158 196 G CA 0.794 45.905 45.100 0.018 0.000 0.771 196 G HN 0.296 nan 8.290 nan 0.000 0.545 197 F N 1.168 121.257 119.950 0.232 0.000 2.113 197 F HA 0.078 4.605 4.527 -0.001 0.000 0.297 197 F C 2.627 178.587 175.800 0.266 0.000 1.103 197 F CA 0.759 58.911 58.000 0.254 0.000 1.248 197 F CB -1.049 38.152 39.000 0.335 0.000 0.999 197 F HN 0.241 nan 8.300 nan 0.000 0.475 198 E N 0.233 120.808 120.200 0.626 0.000 2.049 198 E HA -0.197 4.152 4.350 -0.001 0.000 0.198 198 E C 2.398 179.146 176.600 0.248 0.000 1.007 198 E CA 1.792 58.493 56.400 0.501 0.000 0.809 198 E CB -0.462 29.447 29.700 0.349 0.000 0.749 198 E HN 0.146 nan 8.360 nan 0.000 0.450 199 V N 0.968 120.995 119.914 0.189 0.000 2.287 199 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 199 V C 2.450 178.597 176.094 0.089 0.000 1.053 199 V CA 2.131 64.499 62.300 0.113 0.000 1.027 199 V CB -0.495 31.380 31.823 0.088 0.000 0.646 199 V HN 0.242 nan 8.190 nan 0.000 0.447 200 Q N -0.174 119.696 119.800 0.116 0.000 2.084 200 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 200 Q C 2.071 178.066 176.000 -0.008 0.000 0.978 200 Q CA 1.798 57.645 55.803 0.074 0.000 0.844 200 Q CB -0.482 28.337 28.738 0.135 0.000 0.898 200 Q HN 0.596 nan 8.270 nan 0.000 0.426 201 L N -0.010 121.181 121.223 -0.053 0.000 1.989 201 L HA -0.214 4.126 4.340 -0.001 0.000 0.211 201 L C 2.340 179.141 176.870 -0.116 0.000 1.071 201 L CA 2.193 56.899 54.840 -0.224 0.000 0.749 201 L CB -0.858 40.987 42.059 -0.357 0.000 0.890 201 L HN 0.562 nan 8.230 nan 0.000 0.431 202 T N -2.960 111.580 114.554 -0.024 0.000 2.867 202 T HA -0.108 4.242 4.350 -0.001 0.000 0.268 202 T C 1.834 176.528 174.700 -0.011 0.000 1.057 202 T CA 0.882 62.979 62.100 -0.004 0.000 1.136 202 T CB -0.483 68.406 68.868 0.036 0.000 0.874 202 T HN 0.381 nan 8.240 nan 0.000 0.466 203 A N 1.659 124.476 122.820 -0.005 0.000 1.978 203 A HA 0.254 4.573 4.320 -0.001 0.000 0.220 203 A C 1.516 179.088 177.584 -0.019 0.000 1.170 203 A CA 1.364 53.398 52.037 -0.005 0.000 0.636 203 A CB -0.695 18.308 19.000 0.006 0.000 0.810 203 A HN 0.526 nan 8.150 nan 0.000 0.448 204 L N -3.633 117.567 121.223 -0.038 0.000 6.079 204 L HA -0.308 4.032 4.340 -0.001 0.000 0.053 204 L C 1.289 178.140 176.870 -0.032 0.000 2.483 204 L CA 2.133 56.944 54.840 -0.047 0.000 1.581 204 L CB -1.496 40.537 42.059 -0.044 0.000 2.843 204 L HN 0.587 nan 8.230 nan 0.000 1.020 205 L N -1.077 120.130 121.223 -0.026 0.000 2.591 205 L HA 0.334 4.673 4.340 -0.001 0.000 0.228 205 L C 0.883 177.747 176.870 -0.010 0.000 1.133 205 L CA 0.560 55.389 54.840 -0.018 0.000 0.880 205 L CB -1.264 40.784 42.059 -0.018 0.000 1.033 205 L HN 0.497 nan 8.230 nan 0.000 0.450 206 Q N 0.473 120.268 119.800 -0.008 0.000 2.312 206 Q HA 0.487 4.827 4.340 -0.001 0.000 0.236 206 Q C -0.308 175.692 176.000 0.002 0.000 0.965 206 Q CA -0.538 55.264 55.803 -0.003 0.000 0.894 206 Q CB 1.753 30.490 28.738 -0.002 0.000 1.225 206 Q HN 0.269 nan 8.270 nan 0.000 0.478 207 I N 1.891 122.463 120.570 0.003 0.000 2.517 207 I HA 0.064 4.234 4.170 -0.001 0.000 0.285 207 I C -0.014 176.108 176.117 0.009 0.000 1.106 207 I CA 0.049 61.353 61.300 0.007 0.000 1.402 207 I CB 0.224 38.227 38.000 0.006 0.000 1.399 207 I HN 0.328 nan 8.210 nan 0.000 0.535 208 V N 0.000 119.922 119.914 0.013 0.000 2.409 208 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.310 62.300 0.016 0.000 1.235 208 V CB 0.000 31.837 31.823 0.023 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556