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 3on2_1_D DATA FIRST_RESID 4 DATA SEQUENCE AEQPYHHGSL RRVLLARAES TLEKDGVDGL SLRQLAREAG VSHAAPSKHF DATA SEQUENCE RDRQALLDAL AESGFLRLTA ALERAVEEAE SHARARFAAL AGAYVSFALA DATA SEQUENCE HRELLALXYG NKHAPGAASQ VVEAGHASXD LTVRIVTEAQ AAGDIGPGDA DATA SEQUENCE SRIALVAFAT FHGIATLAAG GXLDGAPVDE VVTAASDTFW RGLAQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.589 177.584 0.008 0.000 1.274 4 A CA 0.000 52.037 52.037 0.000 0.000 0.836 4 A CB 0.000 19.002 19.000 0.004 0.000 0.831 5 E N 1.758 121.960 120.200 0.004 0.000 2.146 5 E HA 0.538 4.887 4.350 -0.002 0.000 0.282 5 E C -0.005 176.646 176.600 0.086 0.000 0.989 5 E CA -0.117 56.304 56.400 0.036 0.000 0.799 5 E CB 0.619 30.304 29.700 -0.024 0.000 1.088 5 E HN 0.569 nan 8.360 nan 0.000 0.397 6 Q N 6.216 126.089 119.800 0.121 0.000 2.337 6 Q HA 0.125 4.464 4.340 -0.002 0.000 0.270 6 Q C -1.531 174.540 176.000 0.118 0.000 1.002 6 Q CA -1.128 54.746 55.803 0.118 0.000 0.888 6 Q CB 0.482 29.297 28.738 0.129 0.000 1.222 6 Q HN 0.461 nan 8.270 nan 0.000 0.400 7 P HA -0.218 nan 4.420 nan 0.000 0.217 7 P C -0.251 176.662 177.300 -0.645 0.000 1.148 7 P CA 1.699 64.601 63.100 -0.330 0.000 0.828 7 P CB 0.116 31.481 31.700 -0.557 0.000 0.783 8 Y N -2.457 117.819 120.300 -0.040 0.000 2.681 8 Y HA 0.244 4.792 4.550 -0.003 0.000 0.267 8 Y C 1.386 177.091 175.900 -0.325 0.000 1.166 8 Y CA -0.186 57.798 58.100 -0.193 0.000 1.209 8 Y CB -0.306 38.067 38.460 -0.145 0.000 1.161 8 Y HN 0.100 nan 8.280 nan 0.000 0.534 9 H N 0.836 119.846 119.070 -0.100 0.000 2.562 9 H HA 0.194 4.750 4.556 -0.001 0.000 0.249 9 H C -0.318 175.009 175.328 -0.001 0.000 1.195 9 H CA 0.008 56.038 56.048 -0.030 0.000 0.938 9 H CB 0.204 29.989 29.762 0.040 0.000 1.891 9 H HN 0.424 nan 8.280 nan 0.000 0.595 10 H N -2.100 117.004 119.070 0.057 0.000 2.865 10 H HA 0.524 5.078 4.556 -0.002 0.000 0.372 10 H C 0.036 175.368 175.328 0.006 0.000 1.173 10 H CA -1.021 55.048 56.048 0.034 0.000 1.147 10 H CB 1.429 31.201 29.762 0.017 0.000 1.805 10 H HN 0.178 nan 8.280 nan 0.000 0.553 11 G N 0.468 109.369 108.800 0.169 0.000 2.651 11 G HA2 0.260 4.219 3.960 -0.002 0.000 0.260 11 G HA3 0.260 4.219 3.960 -0.002 0.000 0.260 11 G C 0.021 174.980 174.900 0.098 0.000 1.216 11 G CA -0.125 45.026 45.100 0.085 0.000 0.913 11 G HN 0.785 nan 8.290 nan 0.000 0.535 12 S N -0.427 115.288 115.700 0.025 0.000 2.576 12 S HA 0.084 4.553 4.470 -0.002 0.000 0.276 12 S C 1.399 175.973 174.600 -0.044 0.000 1.339 12 S CA -0.639 57.553 58.200 -0.014 0.000 1.039 12 S CB 1.320 64.474 63.200 -0.077 0.000 0.902 12 S HN 0.464 nan 8.310 nan 0.000 0.516 13 L N 2.115 123.298 121.223 -0.068 0.000 2.042 13 L HA -0.055 4.284 4.340 -0.002 0.000 0.210 13 L C 2.780 179.553 176.870 -0.162 0.000 1.076 13 L CA 1.889 56.685 54.840 -0.074 0.000 0.749 13 L CB -1.111 40.927 42.059 -0.035 0.000 0.893 13 L HN 0.969 nan 8.230 nan 0.000 0.432 14 R N -0.681 119.536 120.500 -0.473 0.000 2.094 14 R HA -0.268 4.071 4.340 -0.002 0.000 0.239 14 R C 2.462 178.696 176.300 -0.111 0.000 1.137 14 R CA 2.021 57.760 56.100 -0.603 0.000 0.943 14 R CB -0.254 29.468 30.300 -0.964 0.000 0.850 14 R HN 0.320 nan 8.270 nan 0.000 0.433 15 R N 0.119 120.560 120.500 -0.098 0.000 2.075 15 R HA -0.068 4.271 4.340 -0.002 0.000 0.232 15 R C 2.001 178.314 176.300 0.022 0.000 1.126 15 R CA 1.888 57.980 56.100 -0.014 0.000 0.963 15 R CB -0.699 29.589 30.300 -0.020 0.000 0.858 15 R HN 0.154 nan 8.270 nan 0.000 0.435 16 V N 1.023 120.948 119.914 0.017 0.000 2.295 16 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 16 V C 2.404 178.530 176.094 0.054 0.000 1.049 16 V CA 1.954 64.273 62.300 0.032 0.000 1.024 16 V CB -0.502 31.336 31.823 0.025 0.000 0.648 16 V HN 0.310 nan 8.190 nan 0.000 0.447 17 L N -0.816 120.462 121.223 0.092 0.000 2.046 17 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 17 L C 2.418 179.356 176.870 0.113 0.000 1.077 17 L CA 1.458 56.380 54.840 0.138 0.000 0.747 17 L CB -0.505 41.720 42.059 0.275 0.000 0.896 17 L HN 0.297 nan 8.230 nan 0.000 0.432 18 L N -0.573 120.735 121.223 0.142 0.000 2.083 18 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 18 L C 2.819 179.709 176.870 0.033 0.000 1.083 18 L CA 1.072 55.958 54.840 0.077 0.000 0.752 18 L CB -0.593 41.533 42.059 0.113 0.000 0.899 18 L HN 0.252 nan 8.230 nan 0.000 0.433 19 A N 0.050 122.892 122.820 0.036 0.000 1.873 19 A HA -0.175 4.144 4.320 -0.002 0.000 0.215 19 A C 2.362 179.953 177.584 0.012 0.000 1.186 19 A CA 1.246 53.295 52.037 0.020 0.000 0.616 19 A CB -0.394 18.619 19.000 0.022 0.000 0.823 19 A HN 0.289 nan 8.150 nan 0.000 0.442 20 R N -0.441 120.069 120.500 0.016 0.000 2.081 20 R HA -0.077 4.262 4.340 -0.002 0.000 0.235 20 R C 2.473 178.772 176.300 -0.002 0.000 1.131 20 R CA 1.180 57.285 56.100 0.009 0.000 0.960 20 R CB -0.479 29.830 30.300 0.015 0.000 0.856 20 R HN 0.509 nan 8.270 nan 0.000 0.436 21 A N 1.121 123.937 122.820 -0.007 0.000 1.908 21 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 21 A C 2.044 179.611 177.584 -0.030 0.000 1.181 21 A CA 1.666 53.686 52.037 -0.029 0.000 0.627 21 A CB -0.437 18.528 19.000 -0.060 0.000 0.818 21 A HN 0.420 nan 8.150 nan 0.000 0.445 22 E N -0.618 119.568 120.200 -0.022 0.000 2.072 22 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 22 E C 2.211 178.800 176.600 -0.018 0.000 0.985 22 E CA 1.146 57.533 56.400 -0.022 0.000 0.801 22 E CB -0.172 29.519 29.700 -0.014 0.000 0.750 22 E HN 0.544 nan 8.360 nan 0.000 0.452 23 S N -0.765 114.927 115.700 -0.014 0.000 2.370 23 S HA -0.158 4.311 4.470 -0.002 0.000 0.226 23 S C 1.969 176.558 174.600 -0.019 0.000 1.033 23 S CA 1.893 60.084 58.200 -0.016 0.000 1.011 23 S CB -0.434 62.760 63.200 -0.011 0.000 0.852 23 S HN 0.369 nan 8.310 nan 0.000 0.457 24 T N 2.690 117.233 114.554 -0.018 0.000 2.777 24 T HA 0.050 4.399 4.350 -0.002 0.000 0.266 24 T C 1.724 176.410 174.700 -0.022 0.000 1.040 24 T CA 1.016 63.105 62.100 -0.018 0.000 1.141 24 T CB -0.400 68.458 68.868 -0.017 0.000 0.868 24 T HN 0.290 nan 8.240 nan 0.000 0.444 25 L N 1.371 122.579 121.223 -0.026 0.000 1.990 25 L HA -0.225 4.114 4.340 -0.002 0.000 0.213 25 L C 2.767 179.621 176.870 -0.027 0.000 1.072 25 L CA 2.226 57.050 54.840 -0.027 0.000 0.755 25 L CB -0.460 41.579 42.059 -0.033 0.000 0.889 25 L HN 0.522 nan 8.230 nan 0.000 0.432 26 E N -0.903 119.279 120.200 -0.030 0.000 2.208 26 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 26 E C 1.993 178.572 176.600 -0.034 0.000 0.988 26 E CA 0.749 57.127 56.400 -0.037 0.000 0.828 26 E CB -0.101 29.570 29.700 -0.049 0.000 0.763 26 E HN 0.469 nan 8.360 nan 0.000 0.478 27 K N 0.255 120.638 120.400 -0.029 0.000 2.044 27 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 27 K C 0.927 177.515 176.600 -0.020 0.000 1.049 27 K CA 1.390 57.662 56.287 -0.025 0.000 0.945 27 K CB 0.215 32.703 32.500 -0.021 0.000 0.724 27 K HN 0.081 nan 8.250 nan 0.000 0.440 28 D N -0.996 119.393 120.400 -0.018 0.000 2.441 28 D HA 0.141 4.780 4.640 -0.002 0.000 0.210 28 D C 0.520 176.813 176.300 -0.012 0.000 1.102 28 D CA 0.472 54.463 54.000 -0.014 0.000 0.840 28 D CB 1.043 41.835 40.800 -0.013 0.000 0.990 28 D HN 0.300 nan 8.370 nan 0.000 0.505 29 G N 0.721 109.512 108.800 -0.014 0.000 2.828 29 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.463 29 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.463 29 G C 0.869 175.762 174.900 -0.012 0.000 1.394 29 G CA -0.247 44.846 45.100 -0.011 0.000 0.862 29 G HN 0.200 nan 8.290 nan 0.000 0.540 30 V N 0.026 119.935 119.914 -0.009 0.000 2.407 30 V HA -0.082 4.037 4.120 -0.002 0.000 0.248 30 V C 2.408 178.496 176.094 -0.010 0.000 1.055 30 V CA 3.071 65.365 62.300 -0.011 0.000 1.049 30 V CB -0.550 31.270 31.823 -0.004 0.000 0.662 30 V HN 0.713 nan 8.190 nan 0.000 0.455 31 D N 0.457 120.854 120.400 -0.005 0.000 2.264 31 D HA -0.061 4.578 4.640 -0.002 0.000 0.208 31 D C 1.989 178.285 176.300 -0.007 0.000 0.966 31 D CA 1.301 55.298 54.000 -0.004 0.000 0.864 31 D CB -0.431 40.369 40.800 -0.000 0.000 0.933 31 D HN 0.587 nan 8.370 nan 0.000 0.499 32 G N -0.020 108.775 108.800 -0.009 0.000 2.679 32 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.212 32 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.212 32 G C 0.701 175.593 174.900 -0.014 0.000 1.137 32 G CA -0.120 44.974 45.100 -0.010 0.000 0.787 32 G HN 0.200 nan 8.290 nan 0.000 0.534 33 L N 1.389 122.601 121.223 -0.018 0.000 2.305 33 L HA 0.492 4.831 4.340 -0.002 0.000 0.281 33 L C -0.014 176.843 176.870 -0.022 0.000 1.085 33 L CA -0.388 54.437 54.840 -0.025 0.000 0.813 33 L CB 1.789 43.825 42.059 -0.039 0.000 1.157 33 L HN 0.073 nan 8.230 nan 0.000 0.436 34 S N 2.832 118.521 115.700 -0.019 0.000 2.677 34 S HA 0.238 4.707 4.470 -0.002 0.000 0.283 34 S C 0.298 174.893 174.600 -0.008 0.000 1.159 34 S CA -0.711 57.482 58.200 -0.012 0.000 1.001 34 S CB 1.444 64.642 63.200 -0.004 0.000 1.032 34 S HN 0.555 nan 8.310 nan 0.000 0.487 35 L N 5.617 126.837 121.223 -0.006 0.000 2.012 35 L HA 0.132 4.471 4.340 -0.002 0.000 0.210 35 L C 2.465 179.353 176.870 0.031 0.000 1.073 35 L CA 1.951 56.800 54.840 0.014 0.000 0.748 35 L CB -0.689 41.387 42.059 0.028 0.000 0.891 35 L HN 0.877 nan 8.230 nan 0.000 0.431 36 R N -1.098 119.417 120.500 0.024 0.000 2.091 36 R HA -0.221 4.118 4.340 -0.002 0.000 0.238 36 R C 2.444 178.755 176.300 0.020 0.000 1.136 36 R CA 1.930 58.045 56.100 0.024 0.000 0.959 36 R CB -0.267 30.044 30.300 0.018 0.000 0.856 36 R HN 0.596 nan 8.270 nan 0.000 0.437 37 Q N 0.264 120.072 119.800 0.013 0.000 2.079 37 Q HA -0.140 4.199 4.340 -0.002 0.000 0.200 37 Q C 2.105 178.112 176.000 0.012 0.000 0.974 37 Q CA 1.238 57.047 55.803 0.010 0.000 0.840 37 Q CB 0.028 28.769 28.738 0.005 0.000 0.898 37 Q HN 0.369 nan 8.270 nan 0.000 0.430 38 L N 0.159 121.390 121.223 0.015 0.000 2.046 38 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 38 L C 2.565 179.453 176.870 0.030 0.000 1.077 38 L CA 1.066 55.918 54.840 0.020 0.000 0.747 38 L CB -0.587 41.484 42.059 0.021 0.000 0.896 38 L HN 0.282 nan 8.230 nan 0.000 0.432 39 A N 0.066 122.909 122.820 0.039 0.000 1.858 39 A HA -0.260 4.059 4.320 -0.002 0.000 0.216 39 A C 2.450 180.047 177.584 0.021 0.000 1.190 39 A CA 1.908 53.968 52.037 0.039 0.000 0.617 39 A CB -0.620 18.407 19.000 0.045 0.000 0.827 39 A HN 0.353 nan 8.150 nan 0.000 0.443 40 R N -0.129 120.381 120.500 0.018 0.000 2.081 40 R HA -0.175 4.164 4.340 -0.002 0.000 0.235 40 R C 2.016 178.321 176.300 0.008 0.000 1.131 40 R CA 1.831 57.938 56.100 0.012 0.000 0.960 40 R CB -0.323 29.985 30.300 0.013 0.000 0.856 40 R HN 0.687 nan 8.270 nan 0.000 0.436 41 E N -0.096 120.110 120.200 0.009 0.000 2.085 41 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 41 E C 1.650 178.253 176.600 0.005 0.000 0.994 41 E CA 1.395 57.798 56.400 0.006 0.000 0.801 41 E CB -0.111 29.593 29.700 0.007 0.000 0.743 41 E HN 0.468 nan 8.360 nan 0.000 0.453 42 A N -0.034 122.791 122.820 0.008 0.000 2.235 42 A HA 0.219 4.538 4.320 -0.002 0.000 0.208 42 A C 1.688 179.265 177.584 -0.011 0.000 1.172 42 A CA 0.847 52.886 52.037 0.003 0.000 0.786 42 A CB -0.426 18.582 19.000 0.012 0.000 0.804 42 A HN 0.361 nan 8.150 nan 0.000 0.479 43 G N -1.022 107.772 108.800 -0.010 0.000 2.159 43 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.256 43 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.256 43 G C 0.519 175.403 174.900 -0.026 0.000 0.977 43 G CA 0.571 45.660 45.100 -0.018 0.000 0.652 43 G HN 1.862 nan 8.290 nan 0.000 0.531 44 V N 0.615 120.516 119.914 -0.021 0.000 2.673 44 V HA 0.687 4.806 4.120 -0.002 0.000 0.303 44 V C 0.491 176.581 176.094 -0.007 0.000 1.046 44 V CA 0.886 63.173 62.300 -0.022 0.000 1.126 44 V CB 1.231 33.047 31.823 -0.012 0.000 0.934 44 V HN 1.668 nan 8.190 nan 0.000 0.487 45 S N 3.806 119.502 115.700 -0.006 0.000 2.811 45 S HA 0.399 4.868 4.470 -0.002 0.000 0.311 45 S C 0.859 175.481 174.600 0.037 0.000 1.152 45 S CA -0.100 58.114 58.200 0.024 0.000 0.864 45 S CB 1.145 64.361 63.200 0.027 0.000 1.226 45 S HN 0.965 nan 8.310 nan 0.000 0.541 46 H N 0.461 119.525 119.070 -0.010 0.000 2.387 46 H HA 0.004 4.559 4.556 -0.001 0.000 0.299 46 H C 2.048 177.370 175.328 -0.009 0.000 1.090 46 H CA 1.998 58.041 56.048 -0.007 0.000 1.332 46 H CB -0.580 29.179 29.762 -0.005 0.000 1.386 46 H HN 0.747 nan 8.280 nan 0.000 0.516 47 A N 0.505 123.403 122.820 0.130 0.000 2.019 47 A HA 0.193 4.512 4.320 -0.002 0.000 0.219 47 A C 1.366 178.946 177.584 -0.007 0.000 1.164 47 A CA 1.180 53.263 52.037 0.077 0.000 0.644 47 A CB -0.219 18.819 19.000 0.064 0.000 0.805 47 A HN 0.476 nan 8.150 nan 0.000 0.449 48 A N -0.493 122.308 122.820 -0.032 0.000 2.768 48 A HA 0.587 4.906 4.320 -0.002 0.000 0.299 48 A C -2.066 175.482 177.584 -0.059 0.000 1.171 48 A CA -0.745 51.262 52.037 -0.050 0.000 0.759 48 A CB 0.732 19.706 19.000 -0.043 0.000 1.267 48 A HN 0.120 nan 8.150 nan 0.000 0.421 49 P HA 0.058 nan 4.420 nan 0.000 0.255 49 P C 0.638 177.912 177.300 -0.044 0.000 1.248 49 P CA 0.279 63.332 63.100 -0.077 0.000 0.807 49 P CB 0.299 31.915 31.700 -0.140 0.000 1.150 50 S N 0.931 116.609 115.700 -0.036 0.000 2.558 50 S HA 0.043 4.512 4.470 -0.002 0.000 0.288 50 S C 0.934 175.541 174.600 0.012 0.000 1.318 50 S CA 0.122 58.312 58.200 -0.016 0.000 1.056 50 S CB 0.139 63.330 63.200 -0.015 0.000 0.853 50 S HN 0.060 nan 8.310 nan 0.000 0.505 51 K N 2.353 122.775 120.400 0.036 0.000 2.414 51 K HA 0.110 4.429 4.320 -0.002 0.000 0.204 51 K C 0.706 177.397 176.600 0.151 0.000 1.026 51 K CA 0.242 56.585 56.287 0.093 0.000 1.108 51 K CB 0.056 32.619 32.500 0.105 0.000 0.855 51 K HN 0.927 nan 8.250 nan 0.000 0.517 52 H N 0.104 119.138 119.070 -0.060 0.000 4.793 52 H HA -0.293 4.261 4.556 -0.004 0.000 0.067 52 H C -0.405 174.790 175.328 -0.223 0.000 0.575 52 H CA 2.023 57.949 56.048 -0.203 0.000 1.074 52 H CB -1.260 28.275 29.762 -0.378 0.000 0.820 52 H HN 0.114 nan 8.280 nan 0.000 0.816 53 F N 2.833 122.785 119.950 0.004 0.000 2.529 53 F HA 0.166 4.692 4.527 -0.001 0.000 0.365 53 F C 2.147 177.908 175.800 -0.065 0.000 1.102 53 F CA 0.666 58.640 58.000 -0.043 0.000 1.271 53 F CB 0.537 39.580 39.000 0.071 0.000 1.120 53 F HN 0.420 nan 8.300 nan 0.000 0.579 54 R N 0.393 120.946 120.500 0.088 0.000 2.148 54 R HA -0.002 4.337 4.340 -0.002 0.000 0.227 54 R C -0.687 175.651 176.300 0.063 0.000 1.103 54 R CA 1.419 57.541 56.100 0.037 0.000 0.983 54 R CB -0.482 29.819 30.300 0.001 0.000 0.874 54 R HN 0.714 nan 8.270 nan 0.000 0.451 55 D N -2.402 118.056 120.400 0.096 0.000 2.692 55 D HA 0.082 4.721 4.640 -0.002 0.000 0.290 55 D C -0.153 176.171 176.300 0.040 0.000 1.281 55 D CA -0.948 53.088 54.000 0.059 0.000 0.804 55 D CB 0.632 41.453 40.800 0.034 0.000 1.331 55 D HN -0.108 nan 8.370 nan 0.000 0.432 56 R N -0.822 119.682 120.500 0.006 0.000 2.103 56 R HA -0.239 4.100 4.340 -0.002 0.000 0.242 56 R C 1.751 178.020 176.300 -0.053 0.000 1.142 56 R CA 2.154 58.234 56.100 -0.034 0.000 0.960 56 R CB -0.153 30.133 30.300 -0.023 0.000 0.858 56 R HN 0.491 nan 8.270 nan 0.000 0.439 57 Q N -0.036 119.753 119.800 -0.018 0.000 2.170 57 Q HA -0.076 4.263 4.340 -0.002 0.000 0.203 57 Q C 1.743 177.735 176.000 -0.013 0.000 0.976 57 Q CA 1.950 57.745 55.803 -0.013 0.000 0.858 57 Q CB -0.198 28.544 28.738 0.007 0.000 0.907 57 Q HN 0.446 nan 8.270 nan 0.000 0.433 58 A N -0.039 122.791 122.820 0.016 0.000 1.933 58 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 58 A C 1.964 179.503 177.584 -0.075 0.000 1.175 58 A CA 1.402 53.488 52.037 0.081 0.000 0.628 58 A CB -0.805 18.331 19.000 0.226 0.000 0.814 58 A HN 0.475 nan 8.150 nan 0.000 0.444 59 L N -0.052 120.948 121.223 -0.371 0.000 2.017 59 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 59 L C 2.286 178.928 176.870 -0.379 0.000 1.073 59 L CA 1.839 56.191 54.840 -0.814 0.000 0.745 59 L CB -0.557 41.103 42.059 -0.665 0.000 0.894 59 L HN 0.404 nan 8.230 nan 0.000 0.432 60 L N -0.596 120.510 121.223 -0.196 0.000 2.046 60 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 60 L C 2.283 179.122 176.870 -0.052 0.000 1.077 60 L CA 1.358 56.137 54.840 -0.101 0.000 0.747 60 L CB -0.968 41.058 42.059 -0.054 0.000 0.896 60 L HN 0.287 nan 8.230 nan 0.000 0.432 61 D N 0.312 120.697 120.400 -0.025 0.000 2.117 61 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 61 D C 2.253 178.580 176.300 0.046 0.000 0.987 61 D CA 1.518 55.535 54.000 0.028 0.000 0.829 61 D CB -0.081 40.747 40.800 0.047 0.000 0.961 61 D HN 0.316 nan 8.370 nan 0.000 0.460 62 A N 0.457 123.298 122.820 0.035 0.000 1.930 62 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 62 A C 2.085 179.695 177.584 0.043 0.000 1.175 62 A CA 0.804 52.897 52.037 0.094 0.000 0.627 62 A CB -0.551 18.587 19.000 0.230 0.000 0.815 62 A HN 0.152 nan 8.150 nan 0.000 0.443 63 L N -0.363 120.842 121.223 -0.029 0.000 2.027 63 L HA -0.066 4.273 4.340 -0.002 0.000 0.206 63 L C 2.890 179.746 176.870 -0.023 0.000 1.074 63 L CA 1.917 56.735 54.840 -0.036 0.000 0.745 63 L CB -1.162 40.852 42.059 -0.075 0.000 0.898 63 L HN 0.391 nan 8.230 nan 0.000 0.433 64 A N -1.068 121.750 122.820 -0.003 0.000 1.877 64 A HA -0.266 4.053 4.320 -0.002 0.000 0.216 64 A C 2.332 179.978 177.584 0.103 0.000 1.186 64 A CA 1.854 53.901 52.037 0.017 0.000 0.620 64 A CB -0.674 18.380 19.000 0.090 0.000 0.822 64 A HN 0.531 nan 8.150 nan 0.000 0.443 65 E N -0.253 120.032 120.200 0.142 0.000 2.077 65 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 65 E C 2.243 178.923 176.600 0.133 0.000 0.989 65 E CA 1.393 57.901 56.400 0.179 0.000 0.800 65 E CB -0.192 29.582 29.700 0.123 0.000 0.746 65 E HN 0.573 nan 8.360 nan 0.000 0.452 66 S N -0.380 115.366 115.700 0.076 0.000 2.370 66 S HA -0.137 4.332 4.470 -0.002 0.000 0.226 66 S C 2.052 176.662 174.600 0.016 0.000 1.033 66 S CA 1.756 59.984 58.200 0.046 0.000 1.011 66 S CB -0.684 62.537 63.200 0.035 0.000 0.852 66 S HN 0.450 nan 8.310 nan 0.000 0.457 67 G N -0.030 108.747 108.800 -0.038 0.000 2.418 67 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.217 67 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.217 67 G C 1.166 175.968 174.900 -0.165 0.000 1.158 67 G CA 0.860 45.901 45.100 -0.099 0.000 0.771 67 G HN 0.550 nan 8.290 nan 0.000 0.545 68 F N 0.804 120.727 119.950 -0.046 0.000 2.102 68 F HA 0.035 4.561 4.527 -0.002 0.000 0.298 68 F C 2.687 178.428 175.800 -0.098 0.000 1.105 68 F CA 0.804 58.753 58.000 -0.085 0.000 1.239 68 F CB -0.575 38.400 39.000 -0.042 0.000 0.991 68 F HN 0.013 nan 8.300 nan 0.000 0.474 69 L N -0.604 120.696 121.223 0.127 0.000 2.042 69 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 69 L C 2.506 179.379 176.870 0.005 0.000 1.076 69 L CA 1.474 56.348 54.840 0.056 0.000 0.749 69 L CB -0.567 41.525 42.059 0.054 0.000 0.893 69 L HN 0.042 nan 8.230 nan 0.000 0.432 70 R N -0.695 119.802 120.500 -0.005 0.000 2.115 70 R HA -0.130 4.209 4.340 -0.002 0.000 0.226 70 R C 2.125 178.351 176.300 -0.123 0.000 1.100 70 R CA 0.836 56.941 56.100 0.008 0.000 0.980 70 R CB -0.314 30.038 30.300 0.086 0.000 0.875 70 R HN 0.164 nan 8.270 nan 0.000 0.445 71 L N 0.496 121.463 121.223 -0.426 0.000 2.027 71 L HA -0.118 4.221 4.340 -0.002 0.000 0.206 71 L C 1.771 178.447 176.870 -0.323 0.000 1.074 71 L CA 1.999 56.332 54.840 -0.845 0.000 0.745 71 L CB -0.807 40.699 42.059 -0.922 0.000 0.898 71 L HN 0.056 nan 8.230 nan 0.000 0.433 72 T N 0.235 114.701 114.554 -0.147 0.000 2.684 72 T HA -0.215 4.134 4.350 -0.002 0.000 0.267 72 T C 1.928 176.595 174.700 -0.055 0.000 1.036 72 T CA 1.555 63.612 62.100 -0.072 0.000 1.148 72 T CB -0.677 68.174 68.868 -0.029 0.000 0.863 72 T HN 0.549 nan 8.240 nan 0.000 0.436 73 A N 1.452 124.248 122.820 -0.040 0.000 1.908 73 A HA 0.059 4.378 4.320 -0.002 0.000 0.218 73 A C 2.647 180.230 177.584 -0.001 0.000 1.181 73 A CA 2.026 54.057 52.037 -0.010 0.000 0.627 73 A CB -1.128 17.877 19.000 0.009 0.000 0.818 73 A HN 0.535 nan 8.150 nan 0.000 0.445 74 A N -0.417 122.398 122.820 -0.008 0.000 1.898 74 A HA 0.023 4.342 4.320 -0.002 0.000 0.216 74 A C 2.165 179.756 177.584 0.012 0.000 1.181 74 A CA 1.404 53.461 52.037 0.033 0.000 0.620 74 A CB -0.547 18.516 19.000 0.106 0.000 0.819 74 A HN 0.475 nan 8.150 nan 0.000 0.442 75 L N -0.749 120.460 121.223 -0.025 0.000 2.056 75 L HA -0.192 4.147 4.340 -0.002 0.000 0.207 75 L C 2.575 179.439 176.870 -0.010 0.000 1.078 75 L CA 1.585 56.416 54.840 -0.015 0.000 0.749 75 L CB -0.683 41.357 42.059 -0.033 0.000 0.901 75 L HN 0.467 nan 8.230 nan 0.000 0.433 76 E N 0.099 120.291 120.200 -0.012 0.000 2.051 76 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 76 E C 2.341 178.942 176.600 0.003 0.000 0.991 76 E CA 1.013 57.410 56.400 -0.005 0.000 0.799 76 E CB -0.082 29.616 29.700 -0.004 0.000 0.748 76 E HN 0.378 nan 8.360 nan 0.000 0.449 77 R N 0.426 120.931 120.500 0.008 0.000 2.105 77 R HA -0.149 4.190 4.340 -0.002 0.000 0.239 77 R C 2.371 178.677 176.300 0.011 0.000 1.135 77 R CA 1.168 57.276 56.100 0.014 0.000 0.967 77 R CB -0.334 29.980 30.300 0.023 0.000 0.861 77 R HN 0.132 nan 8.270 nan 0.000 0.442 78 A N 0.593 123.419 122.820 0.011 0.000 1.902 78 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 78 A C 2.354 179.936 177.584 -0.004 0.000 1.181 78 A CA 1.359 53.400 52.037 0.006 0.000 0.623 78 A CB -0.485 18.519 19.000 0.008 0.000 0.818 78 A HN 0.117 nan 8.150 nan 0.000 0.443 79 V N 0.188 120.101 119.914 -0.002 0.000 2.343 79 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 79 V C 2.589 178.680 176.094 -0.005 0.000 1.051 79 V CA 2.463 64.762 62.300 -0.002 0.000 1.036 79 V CB -0.794 31.032 31.823 0.006 0.000 0.654 79 V HN 0.759 nan 8.190 nan 0.000 0.451 80 E N 0.664 120.864 120.200 -0.000 0.000 2.110 80 E HA -0.264 4.085 4.350 -0.002 0.000 0.193 80 E C 2.201 178.799 176.600 -0.002 0.000 0.988 80 E CA 1.821 58.221 56.400 0.001 0.000 0.804 80 E CB -0.273 29.430 29.700 0.005 0.000 0.745 80 E HN 0.710 nan 8.360 nan 0.000 0.458 81 E N -0.281 119.917 120.200 -0.004 0.000 2.152 81 E HA -0.025 4.324 4.350 -0.002 0.000 0.192 81 E C 0.260 176.850 176.600 -0.016 0.000 0.983 81 E CA 0.571 56.967 56.400 -0.006 0.000 0.818 81 E CB -0.087 29.612 29.700 -0.003 0.000 0.758 81 E HN 0.288 nan 8.360 nan 0.000 0.467 82 A N 1.262 124.065 122.820 -0.028 0.000 2.304 82 A HA 0.158 4.477 4.320 -0.002 0.000 0.271 82 A C -0.235 177.311 177.584 -0.064 0.000 1.091 82 A CA -0.432 51.571 52.037 -0.056 0.000 0.812 82 A CB 0.386 19.340 19.000 -0.077 0.000 1.056 82 A HN 0.276 nan 8.150 nan 0.000 0.489 83 E N 0.372 120.517 120.200 -0.091 0.000 2.459 83 E HA 0.025 4.374 4.350 -0.002 0.000 0.264 83 E C -0.047 176.485 176.600 -0.113 0.000 1.055 83 E CA 0.300 56.654 56.400 -0.076 0.000 0.957 83 E CB 0.288 29.948 29.700 -0.065 0.000 0.952 83 E HN 0.501 nan 8.360 nan 0.000 0.448 84 S N 1.285 116.979 115.700 -0.009 0.000 2.815 84 S HA 0.039 4.508 4.470 -0.002 0.000 0.254 84 S C -0.719 173.929 174.600 0.080 0.000 1.197 84 S CA -0.143 58.068 58.200 0.018 0.000 1.216 84 S CB -0.647 62.580 63.200 0.044 0.000 0.871 84 S HN 0.375 nan 8.310 nan 0.000 0.473 85 H N -3.193 115.866 119.070 -0.018 0.000 2.821 85 H HA 0.791 5.346 4.556 -0.001 0.000 0.373 85 H C 0.871 176.166 175.328 -0.056 0.000 1.165 85 H CA -0.543 55.487 56.048 -0.030 0.000 1.154 85 H CB 0.763 30.492 29.762 -0.055 0.000 1.765 85 H HN -0.078 nan 8.280 nan 0.000 0.549 86 A N 2.093 124.946 122.820 0.055 0.000 1.892 86 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 86 A C 2.322 179.682 177.584 -0.373 0.000 1.188 86 A CA 2.083 54.111 52.037 -0.015 0.000 0.631 86 A CB -0.877 18.186 19.000 0.105 0.000 0.822 86 A HN 0.870 nan 8.150 nan 0.000 0.447 87 R N -0.559 119.496 120.500 -0.741 0.000 2.091 87 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 87 R C 2.293 178.231 176.300 -0.603 0.000 1.136 87 R CA 1.636 56.940 56.100 -1.327 0.000 0.959 87 R CB -0.418 29.048 30.300 -1.391 0.000 0.856 87 R HN 0.477 nan 8.270 nan 0.000 0.437 88 A N 0.698 123.153 122.820 -0.608 0.000 1.898 88 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 88 A C 2.156 179.610 177.584 -0.217 0.000 1.181 88 A CA 1.284 53.047 52.037 -0.457 0.000 0.620 88 A CB -0.370 18.199 19.000 -0.719 0.000 0.819 88 A HN 0.341 nan 8.150 nan 0.000 0.442 89 R N -1.678 118.731 120.500 -0.151 0.000 2.081 89 R HA -0.091 4.248 4.340 -0.002 0.000 0.235 89 R C 1.830 178.237 176.300 0.178 0.000 1.131 89 R CA 1.568 57.689 56.100 0.036 0.000 0.960 89 R CB -0.437 29.933 30.300 0.117 0.000 0.856 89 R HN 0.499 nan 8.270 nan 0.000 0.436 90 F N 0.535 120.465 119.950 -0.033 0.000 2.134 90 F HA -0.102 4.425 4.527 -0.002 0.000 0.299 90 F C 2.506 178.297 175.800 -0.015 0.000 1.097 90 F CA 1.032 59.078 58.000 0.077 0.000 1.264 90 F CB -0.925 38.242 39.000 0.278 0.000 1.001 90 F HN 0.051 nan 8.300 nan 0.000 0.479 91 A N -0.215 122.688 122.820 0.138 0.000 1.898 91 A HA -0.018 4.301 4.320 -0.002 0.000 0.216 91 A C 2.440 179.996 177.584 -0.046 0.000 1.181 91 A CA 1.754 53.801 52.037 0.018 0.000 0.620 91 A CB -1.270 17.720 19.000 -0.016 0.000 0.819 91 A HN 0.286 nan 8.150 nan 0.000 0.442 92 A N -0.342 122.457 122.820 -0.034 0.000 1.933 92 A HA -0.011 4.308 4.320 -0.002 0.000 0.218 92 A C 2.164 179.721 177.584 -0.045 0.000 1.175 92 A CA 1.418 53.432 52.037 -0.038 0.000 0.628 92 A CB -0.562 18.419 19.000 -0.032 0.000 0.814 92 A HN 0.465 nan 8.150 nan 0.000 0.444 93 L N -0.877 120.315 121.223 -0.052 0.000 2.046 93 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 93 L C 3.109 179.903 176.870 -0.127 0.000 1.077 93 L CA 1.025 55.823 54.840 -0.069 0.000 0.747 93 L CB -0.504 41.502 42.059 -0.090 0.000 0.896 93 L HN 0.454 nan 8.230 nan 0.000 0.432 94 A N 0.200 122.835 122.820 -0.308 0.000 1.877 94 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 94 A C 2.397 179.811 177.584 -0.283 0.000 1.186 94 A CA 1.700 53.334 52.037 -0.672 0.000 0.620 94 A CB -1.286 16.873 19.000 -1.402 0.000 0.822 94 A HN 0.432 nan 8.150 nan 0.000 0.443 95 G N -0.507 108.198 108.800 -0.158 0.000 2.446 95 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.217 95 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.217 95 G C 1.737 176.653 174.900 0.025 0.000 1.168 95 G CA 1.545 46.624 45.100 -0.034 0.000 0.771 95 G HN 0.819 nan 8.290 nan 0.000 0.551 96 A N -0.294 122.545 122.820 0.032 0.000 1.930 96 A HA 0.036 4.355 4.320 -0.002 0.000 0.217 96 A C 2.169 179.833 177.584 0.134 0.000 1.175 96 A CA 1.619 53.702 52.037 0.076 0.000 0.627 96 A CB -0.613 18.422 19.000 0.058 0.000 0.815 96 A HN 0.462 nan 8.150 nan 0.000 0.443 97 Y N 0.812 121.141 120.300 0.048 0.000 2.070 97 Y HA -0.221 4.328 4.550 -0.002 0.000 0.280 97 Y C 2.381 178.412 175.900 0.217 0.000 1.148 97 Y CA 2.206 60.383 58.100 0.129 0.000 1.125 97 Y CB -0.519 38.018 38.460 0.128 0.000 0.975 97 Y HN 0.060 nan 8.280 nan 0.000 0.492 98 V N -0.430 119.579 119.914 0.159 0.000 2.332 98 V HA -0.341 3.778 4.120 -0.002 0.000 0.248 98 V C 2.439 178.542 176.094 0.015 0.000 1.055 98 V CA 2.167 64.527 62.300 0.100 0.000 1.038 98 V CB -1.093 30.848 31.823 0.196 0.000 0.651 98 V HN 0.436 nan 8.190 nan 0.000 0.450 99 S N -0.387 115.337 115.700 0.040 0.000 2.359 99 S HA -0.227 4.242 4.470 -0.002 0.000 0.224 99 S C 1.775 176.387 174.600 0.021 0.000 1.035 99 S CA 2.027 60.240 58.200 0.023 0.000 1.018 99 S CB -0.530 62.695 63.200 0.040 0.000 0.876 99 S HN 0.601 nan 8.310 nan 0.000 0.448 100 F N 2.374 122.282 119.950 -0.070 0.000 2.095 100 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 100 F C 2.379 178.155 175.800 -0.041 0.000 1.104 100 F CA 1.191 59.187 58.000 -0.008 0.000 1.232 100 F CB -0.613 38.345 39.000 -0.069 0.000 0.987 100 F HN 0.185 nan 8.300 nan 0.000 0.475 101 A N 0.480 123.303 122.820 0.005 0.000 1.883 101 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 101 A C 2.199 179.735 177.584 -0.080 0.000 1.186 101 A CA 1.942 53.948 52.037 -0.053 0.000 0.624 101 A CB -1.189 17.717 19.000 -0.156 0.000 0.822 101 A HN 0.500 nan 8.150 nan 0.000 0.444 102 L N -1.246 119.921 121.223 -0.094 0.000 2.313 102 L HA -0.022 4.317 4.340 -0.002 0.000 0.214 102 L C 2.766 179.520 176.870 -0.193 0.000 1.119 102 L CA 0.693 55.469 54.840 -0.107 0.000 0.809 102 L CB -0.320 41.698 42.059 -0.068 0.000 0.933 102 L HN 0.422 nan 8.230 nan 0.000 0.449 103 A N -1.656 120.981 122.820 -0.306 0.000 2.123 103 A HA -0.024 4.295 4.320 -0.002 0.000 0.214 103 A C 0.925 178.008 177.584 -0.835 0.000 1.152 103 A CA 0.598 52.304 52.037 -0.550 0.000 0.728 103 A CB -0.151 18.465 19.000 -0.640 0.000 0.814 103 A HN 0.421 nan 8.150 nan 0.000 0.464 104 H N -0.962 117.887 119.070 -0.368 0.000 2.616 104 H HA 0.262 4.818 4.556 -0.001 0.000 0.229 104 H C 0.661 175.851 175.328 -0.230 0.000 1.418 104 H CA -0.353 55.471 56.048 -0.373 0.000 1.248 104 H CB 0.198 29.550 29.762 -0.685 0.000 1.822 104 H HN 0.439 nan 8.280 nan 0.000 0.522 105 R N 0.401 120.846 120.500 -0.092 0.000 2.073 105 R HA -0.091 4.248 4.340 -0.002 0.000 0.234 105 R C 1.462 177.747 176.300 -0.025 0.000 1.134 105 R CA 1.095 57.168 56.100 -0.046 0.000 0.952 105 R CB 0.350 30.621 30.300 -0.049 0.000 0.850 105 R HN 0.294 nan 8.270 nan 0.000 0.433 106 E N 0.927 121.107 120.200 -0.034 0.000 2.152 106 E HA -0.142 4.207 4.350 -0.002 0.000 0.192 106 E C 2.089 178.667 176.600 -0.036 0.000 0.983 106 E CA 0.569 56.954 56.400 -0.024 0.000 0.818 106 E CB -0.138 29.546 29.700 -0.026 0.000 0.758 106 E HN 0.307 nan 8.360 nan 0.000 0.467 107 L N 0.649 121.842 121.223 -0.049 0.000 2.056 107 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 107 L C 2.427 179.218 176.870 -0.132 0.000 1.078 107 L CA 0.849 55.640 54.840 -0.080 0.000 0.749 107 L CB -0.143 41.867 42.059 -0.083 0.000 0.901 107 L HN 0.086 nan 8.230 nan 0.000 0.433 108 L N 0.292 121.446 121.223 -0.115 0.000 2.046 108 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 108 L C 2.651 179.397 176.870 -0.207 0.000 1.077 108 L CA 1.992 56.700 54.840 -0.220 0.000 0.747 108 L CB -0.714 41.302 42.059 -0.072 0.000 0.896 108 L HN 0.317 nan 8.230 nan 0.000 0.432 109 A N -0.641 122.165 122.820 -0.024 0.000 1.908 109 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 109 A C 1.405 179.019 177.584 0.050 0.000 1.181 109 A CA 1.274 53.353 52.037 0.071 0.000 0.627 109 A CB -0.948 18.096 19.000 0.073 0.000 0.818 109 A HN 0.364 nan 8.150 nan 0.000 0.445 113 G N 0.949 109.959 108.800 0.350 0.000 2.422 113 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.218 113 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.218 113 G C 1.568 176.589 174.900 0.202 0.000 1.146 113 G CA 1.324 46.569 45.100 0.241 0.000 0.769 113 G HN 0.378 nan 8.290 nan 0.000 0.547 114 N N 0.924 119.731 118.700 0.179 0.000 2.135 114 N HA -0.087 4.652 4.740 -0.002 0.000 0.186 114 N C 2.117 177.698 175.510 0.119 0.000 1.027 114 N CA 1.430 54.558 53.050 0.130 0.000 0.849 114 N CB -0.295 38.258 38.487 0.110 0.000 1.002 114 N HN 0.350 nan 8.380 nan 0.000 0.425 115 K N -0.410 120.083 120.400 0.153 0.000 2.152 115 K HA -0.137 4.182 4.320 -0.002 0.000 0.206 115 K C 1.088 177.534 176.600 -0.257 0.000 1.048 115 K CA 1.252 57.509 56.287 -0.051 0.000 0.933 115 K CB -0.058 32.402 32.500 -0.067 0.000 0.721 115 K HN 0.383 nan 8.250 nan 0.000 0.447 116 H N -0.868 118.284 119.070 0.136 0.000 2.586 116 H HA 0.245 4.800 4.556 -0.001 0.000 0.273 116 H C 0.141 175.511 175.328 0.070 0.000 0.997 116 H CA 0.267 56.370 56.048 0.091 0.000 1.177 116 H CB 0.443 30.261 29.762 0.094 0.000 1.471 116 H HN 0.185 nan 8.280 nan 0.000 0.538 117 A N 2.476 125.377 122.820 0.136 0.000 2.386 117 A HA 0.290 4.609 4.320 -0.002 0.000 0.248 117 A C -1.971 175.652 177.584 0.064 0.000 1.082 117 A CA -1.040 51.054 52.037 0.094 0.000 0.789 117 A CB -0.059 18.988 19.000 0.078 0.000 1.025 117 A HN -0.011 nan 8.150 nan 0.000 0.490 118 P HA 0.232 nan 4.420 nan 0.000 0.262 118 P C 0.886 178.203 177.300 0.028 0.000 1.182 118 P CA 2.045 65.168 63.100 0.038 0.000 0.761 118 P CB 0.458 32.178 31.700 0.033 0.000 0.795 119 G N 2.374 111.185 108.800 0.020 0.000 2.176 119 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.252 119 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.252 119 G C 0.481 175.387 174.900 0.011 0.000 1.024 119 G CA -0.113 44.995 45.100 0.012 0.000 0.755 119 G HN 0.838 nan 8.290 nan 0.000 0.507 120 A N -0.167 122.658 122.820 0.009 0.000 2.531 120 A HA 0.665 4.984 4.320 -0.002 0.000 0.236 120 A C 1.273 178.855 177.584 -0.003 0.000 1.062 120 A CA 0.999 53.039 52.037 0.005 0.000 0.760 120 A CB 0.234 19.228 19.000 -0.010 0.000 0.995 120 A HN 2.213 nan 8.150 nan 0.000 0.501 121 A N 2.155 124.979 122.820 0.007 0.000 2.511 121 A HA 0.396 4.715 4.320 -0.002 0.000 0.242 121 A C 1.602 179.180 177.584 -0.010 0.000 1.069 121 A CA 0.373 52.414 52.037 0.007 0.000 0.763 121 A CB -0.180 18.834 19.000 0.024 0.000 1.001 121 A HN 1.978 nan 8.150 nan 0.000 0.498 122 S N 1.418 117.108 115.700 -0.016 0.000 2.382 122 S HA -0.247 4.222 4.470 -0.002 0.000 0.228 122 S C 1.716 176.293 174.600 -0.038 0.000 1.027 122 S CA 1.345 59.524 58.200 -0.035 0.000 0.991 122 S CB -0.374 62.807 63.200 -0.032 0.000 0.823 122 S HN 0.904 nan 8.310 nan 0.000 0.469 123 Q N 1.320 121.112 119.800 -0.013 0.000 2.224 123 Q HA 0.009 4.348 4.340 -0.002 0.000 0.203 123 Q C 2.100 178.098 176.000 -0.002 0.000 0.970 123 Q CA 1.369 57.169 55.803 -0.005 0.000 0.865 123 Q CB -0.933 27.817 28.738 0.021 0.000 0.922 123 Q HN 0.532 nan 8.270 nan 0.000 0.445 124 V N 1.184 121.102 119.914 0.006 0.000 2.323 124 V HA -0.179 3.940 4.120 -0.002 0.000 0.244 124 V C 2.620 178.643 176.094 -0.117 0.000 1.041 124 V CA 1.344 63.659 62.300 0.024 0.000 1.025 124 V CB -0.395 31.473 31.823 0.076 0.000 0.656 124 V HN 0.154 nan 8.190 nan 0.000 0.451 125 V N 1.347 121.187 119.914 -0.124 0.000 2.332 125 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 125 V C 2.590 178.572 176.094 -0.187 0.000 1.055 125 V CA 2.455 64.644 62.300 -0.185 0.000 1.038 125 V CB -0.853 30.889 31.823 -0.134 0.000 0.651 125 V HN 0.872 nan 8.190 nan 0.000 0.450 126 E N 1.214 121.333 120.200 -0.135 0.000 2.106 126 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 126 E C 2.116 178.662 176.600 -0.090 0.000 0.984 126 E CA 1.431 57.767 56.400 -0.107 0.000 0.806 126 E CB -0.389 29.261 29.700 -0.084 0.000 0.750 126 E HN 0.502 nan 8.360 nan 0.000 0.458 127 A N 1.663 124.413 122.820 -0.116 0.000 1.898 127 A HA 0.026 4.345 4.320 -0.002 0.000 0.216 127 A C 2.530 179.947 177.584 -0.278 0.000 1.181 127 A CA 1.437 53.420 52.037 -0.089 0.000 0.620 127 A CB -1.205 17.822 19.000 0.044 0.000 0.819 127 A HN 0.428 nan 8.150 nan 0.000 0.442 128 G N -1.608 106.720 108.800 -0.785 0.000 2.422 128 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.218 128 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.218 128 G C 1.598 176.226 174.900 -0.455 0.000 1.146 128 G CA 1.139 45.494 45.100 -1.241 0.000 0.769 128 G HN 0.702 nan 8.290 nan 0.000 0.547 129 H N 0.993 119.847 119.070 -0.360 0.000 2.353 129 H HA -0.040 4.515 4.556 -0.001 0.000 0.300 129 H C 2.827 178.055 175.328 -0.166 0.000 1.090 129 H CA 1.423 57.342 56.048 -0.216 0.000 1.327 129 H CB -0.038 29.627 29.762 -0.162 0.000 1.383 129 H HN 0.328 nan 8.280 nan 0.000 0.508 130 A N 0.822 123.613 122.820 -0.049 0.000 1.940 130 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 130 A C 1.867 179.392 177.584 -0.099 0.000 1.176 130 A CA 0.991 52.997 52.037 -0.052 0.000 0.631 130 A CB -0.506 18.483 19.000 -0.019 0.000 0.814 130 A HN 0.380 nan 8.150 nan 0.000 0.446 134 L N 1.799 122.964 121.223 -0.097 0.000 2.012 134 L HA -0.058 4.281 4.340 -0.002 0.000 0.210 134 L C 1.966 178.792 176.870 -0.073 0.000 1.073 134 L CA 2.453 57.253 54.840 -0.067 0.000 0.748 134 L CB -1.195 40.826 42.059 -0.063 0.000 0.891 134 L HN 0.048 nan 8.230 nan 0.000 0.431 135 T N -0.826 113.662 114.554 -0.109 0.000 2.708 135 T HA -0.163 4.186 4.350 -0.002 0.000 0.266 135 T C 2.007 176.648 174.700 -0.099 0.000 1.037 135 T CA 1.732 63.758 62.100 -0.124 0.000 1.146 135 T CB -0.519 68.251 68.868 -0.163 0.000 0.865 135 T HN 0.226 nan 8.240 nan 0.000 0.435 136 V N 1.502 121.361 119.914 -0.091 0.000 2.332 136 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 136 V C 2.603 178.689 176.094 -0.014 0.000 1.055 136 V CA 1.839 64.108 62.300 -0.051 0.000 1.038 136 V CB -0.633 31.151 31.823 -0.065 0.000 0.651 136 V HN 0.369 nan 8.190 nan 0.000 0.450 137 R N -0.349 120.141 120.500 -0.017 0.000 2.092 137 R HA -0.119 4.220 4.340 -0.002 0.000 0.231 137 R C 2.212 178.539 176.300 0.046 0.000 1.119 137 R CA 1.385 57.492 56.100 0.013 0.000 0.970 137 R CB -0.101 30.201 30.300 0.004 0.000 0.864 137 R HN 0.372 nan 8.270 nan 0.000 0.440 138 I N 0.463 121.059 120.570 0.043 0.000 2.252 138 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 138 I C 2.338 178.592 176.117 0.228 0.000 1.102 138 I CA 0.972 62.340 61.300 0.114 0.000 1.385 138 I CB -0.984 37.057 38.000 0.068 0.000 1.064 138 I HN 0.036 nan 8.210 nan 0.000 0.414 139 V N 0.858 120.857 119.914 0.141 0.000 2.295 139 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 139 V C 2.581 178.797 176.094 0.203 0.000 1.049 139 V CA 2.307 64.756 62.300 0.247 0.000 1.024 139 V CB -1.139 30.756 31.823 0.119 0.000 0.648 139 V HN 0.416 nan 8.190 nan 0.000 0.447 140 T N -0.377 114.247 114.554 0.117 0.000 2.746 140 T HA -0.220 4.129 4.350 -0.002 0.000 0.267 140 T C 1.800 176.556 174.700 0.094 0.000 1.039 140 T CA 1.741 63.891 62.100 0.084 0.000 1.142 140 T CB -0.283 68.616 68.868 0.052 0.000 0.866 140 T HN 0.594 nan 8.240 nan 0.000 0.444 141 E N 0.972 121.238 120.200 0.111 0.000 2.118 141 E HA -0.086 4.263 4.350 -0.002 0.000 0.195 141 E C 2.521 179.198 176.600 0.128 0.000 0.992 141 E CA 0.980 57.444 56.400 0.108 0.000 0.804 141 E CB -0.204 29.562 29.700 0.111 0.000 0.741 141 E HN 0.498 nan 8.360 nan 0.000 0.458 142 A N 1.099 124.033 122.820 0.189 0.000 1.930 142 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 142 A C 2.019 179.658 177.584 0.092 0.000 1.175 142 A CA 1.202 53.343 52.037 0.174 0.000 0.627 142 A CB -0.301 18.854 19.000 0.258 0.000 0.815 142 A HN 0.167 nan 8.150 nan 0.000 0.443 143 Q N -0.629 119.222 119.800 0.084 0.000 2.119 143 Q HA -0.030 4.309 4.340 -0.002 0.000 0.201 143 Q C 2.346 178.365 176.000 0.031 0.000 0.972 143 Q CA 1.220 57.044 55.803 0.035 0.000 0.847 143 Q CB -0.348 28.409 28.738 0.033 0.000 0.903 143 Q HN 0.669 nan 8.270 nan 0.000 0.433 144 A N 0.972 123.819 122.820 0.045 0.000 1.969 144 A HA -0.024 4.295 4.320 -0.002 0.000 0.218 144 A C 2.184 179.790 177.584 0.036 0.000 1.169 144 A CA 1.371 53.430 52.037 0.037 0.000 0.635 144 A CB -0.481 18.544 19.000 0.041 0.000 0.810 144 A HN 0.365 nan 8.150 nan 0.000 0.445 145 A N -1.842 121.007 122.820 0.049 0.000 2.167 145 A HA 0.381 4.700 4.320 -0.002 0.000 0.214 145 A C 1.898 179.503 177.584 0.035 0.000 1.151 145 A CA 1.330 53.396 52.037 0.049 0.000 0.735 145 A CB -0.822 18.222 19.000 0.073 0.000 0.802 145 A HN 1.847 nan 8.150 nan 0.000 0.467 146 G N -0.801 108.012 108.800 0.022 0.000 2.141 146 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.242 146 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.242 146 G C 0.444 175.339 174.900 -0.008 0.000 0.982 146 G CA 0.649 45.750 45.100 0.002 0.000 0.662 146 G HN 0.405 nan 8.290 nan 0.000 0.527 147 D N -0.046 120.360 120.400 0.010 0.000 2.234 147 D HA 0.165 4.804 4.640 -0.002 0.000 0.205 147 D C 1.678 177.865 176.300 -0.188 0.000 0.962 147 D CA 1.422 55.435 54.000 0.022 0.000 0.855 147 D CB 0.243 41.164 40.800 0.201 0.000 0.951 147 D HN 0.870 nan 8.370 nan 0.000 0.500 148 I N -3.389 117.051 120.570 -0.217 0.000 3.042 148 I HA 0.649 4.818 4.170 -0.002 0.000 0.310 148 I C 0.584 176.590 176.117 -0.185 0.000 1.117 148 I CA -1.356 59.743 61.300 -0.336 0.000 1.003 148 I CB 1.987 39.722 38.000 -0.441 0.000 1.228 148 I HN -0.189 nan 8.210 nan 0.000 0.443 149 G N 1.759 110.444 108.800 -0.191 0.000 2.651 149 G HA2 0.523 4.482 3.960 -0.002 0.000 0.260 149 G HA3 0.523 4.482 3.960 -0.002 0.000 0.260 149 G C -2.458 172.393 174.900 -0.081 0.000 1.216 149 G CA -0.979 44.048 45.100 -0.120 0.000 0.913 149 G HN 0.645 nan 8.290 nan 0.000 0.535 150 P HA 0.559 nan 4.420 nan 0.000 0.276 150 P C 0.107 177.390 177.300 -0.029 0.000 1.261 150 P CA 0.240 63.320 63.100 -0.033 0.000 0.800 150 P CB 1.535 33.219 31.700 -0.027 0.000 1.066 151 G N -0.133 108.658 108.800 -0.014 0.000 2.333 151 G HA2 0.039 3.998 3.960 -0.002 0.000 0.330 151 G HA3 0.039 3.998 3.960 -0.002 0.000 0.330 151 G C -1.566 173.337 174.900 0.005 0.000 1.465 151 G CA -0.760 44.335 45.100 -0.008 0.000 0.996 151 G HN 0.594 nan 8.290 nan 0.000 0.655 152 D N 0.780 121.185 120.400 0.009 0.000 2.368 152 D HA 0.443 5.082 4.640 -0.002 0.000 0.268 152 D C 1.590 177.904 176.300 0.025 0.000 1.298 152 D CA 0.804 54.813 54.000 0.015 0.000 0.938 152 D CB 1.102 41.910 40.800 0.014 0.000 1.101 152 D HN 0.858 nan 8.370 nan 0.000 0.509 153 A N 3.439 126.275 122.820 0.027 0.000 1.940 153 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 153 A C 2.235 179.836 177.584 0.029 0.000 1.176 153 A CA 2.051 54.111 52.037 0.038 0.000 0.631 153 A CB -0.571 18.452 19.000 0.038 0.000 0.814 153 A HN 0.654 nan 8.150 nan 0.000 0.446 154 S N -0.571 115.137 115.700 0.014 0.000 2.382 154 S HA -0.162 4.307 4.470 -0.002 0.000 0.228 154 S C 2.020 176.631 174.600 0.018 0.000 1.027 154 S CA 1.094 59.294 58.200 0.000 0.000 0.991 154 S CB -0.367 62.828 63.200 -0.008 0.000 0.823 154 S HN 0.520 nan 8.310 nan 0.000 0.469 155 R N 1.099 121.618 120.500 0.030 0.000 2.073 155 R HA 0.266 4.605 4.340 -0.002 0.000 0.229 155 R C 2.341 178.688 176.300 0.079 0.000 1.120 155 R CA 1.084 57.210 56.100 0.043 0.000 0.967 155 R CB -1.055 29.265 30.300 0.034 0.000 0.862 155 R HN 0.510 nan 8.270 nan 0.000 0.436 156 I N 0.865 121.492 120.570 0.095 0.000 2.163 156 I HA -0.285 3.884 4.170 -0.002 0.000 0.243 156 I C 2.497 178.759 176.117 0.242 0.000 1.085 156 I CA 1.556 62.962 61.300 0.177 0.000 1.347 156 I CB -0.438 37.643 38.000 0.135 0.000 1.044 156 I HN 0.093 nan 8.210 nan 0.000 0.408 157 A N 0.397 123.291 122.820 0.124 0.000 1.933 157 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 157 A C 2.235 179.856 177.584 0.062 0.000 1.175 157 A CA 1.447 53.519 52.037 0.059 0.000 0.628 157 A CB -0.721 18.268 19.000 -0.019 0.000 0.814 157 A HN 0.390 nan 8.150 nan 0.000 0.444 158 L N -0.157 121.108 121.223 0.069 0.000 2.056 158 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 158 L C 2.359 179.268 176.870 0.065 0.000 1.078 158 L CA 1.726 56.619 54.840 0.088 0.000 0.749 158 L CB -0.439 41.655 42.059 0.058 0.000 0.901 158 L HN 0.148 nan 8.230 nan 0.000 0.433 159 V N -0.010 119.945 119.914 0.069 0.000 2.343 159 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 159 V C 2.787 178.805 176.094 -0.127 0.000 1.051 159 V CA 1.536 63.854 62.300 0.030 0.000 1.036 159 V CB -1.354 30.569 31.823 0.167 0.000 0.654 159 V HN 0.598 nan 8.190 nan 0.000 0.451 160 A N -0.093 122.624 122.820 -0.173 0.000 1.865 160 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 160 A C 2.140 179.694 177.584 -0.050 0.000 1.191 160 A CA 2.168 53.969 52.037 -0.392 0.000 0.623 160 A CB -0.785 18.064 19.000 -0.251 0.000 0.826 160 A HN 0.500 nan 8.150 nan 0.000 0.444 161 F N 1.211 121.061 119.950 -0.167 0.000 2.095 161 F HA -0.117 4.410 4.527 0.000 0.000 0.298 161 F C 2.548 178.256 175.800 -0.153 0.000 1.104 161 F CA 0.998 58.879 58.000 -0.198 0.000 1.232 161 F CB -0.933 37.936 39.000 -0.217 0.000 0.987 161 F HN 0.263 nan 8.300 nan 0.000 0.475 162 A N -0.331 122.311 122.820 -0.296 0.000 1.892 162 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 162 A C 2.244 179.654 177.584 -0.291 0.000 1.188 162 A CA 2.606 54.434 52.037 -0.347 0.000 0.631 162 A CB -1.511 17.357 19.000 -0.220 0.000 0.822 162 A HN 0.466 nan 8.150 nan 0.000 0.447 163 T N -0.541 113.800 114.554 -0.354 0.000 2.652 163 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 163 T C 1.475 175.848 174.700 -0.545 0.000 1.039 163 T CA 1.863 63.635 62.100 -0.548 0.000 1.153 163 T CB -0.433 67.870 68.868 -0.941 0.000 0.863 163 T HN 0.440 nan 8.240 nan 0.000 0.428 164 F N -0.089 119.811 119.950 -0.083 0.000 2.416 164 F HA 0.176 4.702 4.527 -0.002 0.000 0.296 164 F C 2.311 178.230 175.800 0.198 0.000 1.099 164 F CA 0.258 58.290 58.000 0.054 0.000 1.427 164 F CB -0.581 38.466 39.000 0.079 0.000 1.079 164 F HN 0.211 nan 8.300 nan 0.000 0.536 165 H N 0.018 119.130 119.070 0.070 0.000 2.389 165 H HA 0.012 4.568 4.556 -0.001 0.000 0.299 165 H C 2.450 177.793 175.328 0.026 0.000 1.081 165 H CA 1.433 57.550 56.048 0.115 0.000 1.345 165 H CB -0.550 29.027 29.762 -0.309 0.000 1.393 165 H HN 0.192 nan 8.280 nan 0.000 0.520 166 G N 0.493 109.236 108.800 -0.096 0.000 2.446 166 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 166 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 166 G C 1.778 176.621 174.900 -0.095 0.000 1.168 166 G CA 1.077 46.098 45.100 -0.132 0.000 0.771 166 G HN 0.453 nan 8.290 nan 0.000 0.551 167 I N 1.373 121.915 120.570 -0.046 0.000 2.179 167 I HA -0.186 3.983 4.170 -0.002 0.000 0.242 167 I C 3.313 179.449 176.117 0.031 0.000 1.088 167 I CA 1.033 62.341 61.300 0.013 0.000 1.357 167 I CB -0.263 37.792 38.000 0.092 0.000 1.051 167 I HN 0.250 nan 8.210 nan 0.000 0.409 168 A N 0.323 123.185 122.820 0.070 0.000 1.902 168 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 168 A C 2.380 179.927 177.584 -0.062 0.000 1.181 168 A CA 2.452 54.512 52.037 0.037 0.000 0.623 168 A CB -1.084 17.985 19.000 0.115 0.000 0.818 168 A HN 0.394 nan 8.150 nan 0.000 0.443 169 T N 0.224 114.677 114.554 -0.168 0.000 2.708 169 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 169 T C 1.771 176.422 174.700 -0.081 0.000 1.037 169 T CA 1.552 63.550 62.100 -0.169 0.000 1.146 169 T CB -0.348 68.372 68.868 -0.247 0.000 0.865 169 T HN 0.210 nan 8.240 nan 0.000 0.435 170 L N 1.254 122.438 121.223 -0.066 0.000 1.989 170 L HA -0.038 4.301 4.340 -0.002 0.000 0.211 170 L C 2.831 179.686 176.870 -0.025 0.000 1.071 170 L CA 1.869 56.686 54.840 -0.039 0.000 0.749 170 L CB -1.336 40.704 42.059 -0.032 0.000 0.890 170 L HN 0.257 nan 8.230 nan 0.000 0.431 171 A N -0.857 121.953 122.820 -0.017 0.000 1.883 171 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 171 A C 2.438 180.012 177.584 -0.017 0.000 1.186 171 A CA 1.956 53.987 52.037 -0.009 0.000 0.624 171 A CB -1.028 17.974 19.000 0.003 0.000 0.822 171 A HN 0.418 nan 8.150 nan 0.000 0.444 172 A N -0.958 121.848 122.820 -0.024 0.000 2.019 172 A HA 0.166 4.485 4.320 -0.002 0.000 0.219 172 A C 2.100 179.672 177.584 -0.020 0.000 1.164 172 A CA 1.721 53.744 52.037 -0.024 0.000 0.644 172 A CB -0.877 18.108 19.000 -0.024 0.000 0.805 172 A HN 0.831 nan 8.150 nan 0.000 0.449 173 G N -1.642 107.145 108.800 -0.021 0.000 3.088 173 G HA2 0.458 4.417 3.960 -0.002 0.000 0.217 173 G HA3 0.458 4.417 3.960 -0.002 0.000 0.217 173 G C 0.909 175.801 174.900 -0.014 0.000 1.159 173 G CA 0.558 45.648 45.100 -0.017 0.000 0.760 173 G HN 1.504 nan 8.290 nan 0.000 0.550 177 D N 2.059 122.458 120.400 -0.001 0.000 2.704 177 D HA -0.175 4.464 4.640 -0.002 0.000 0.232 177 D C 1.290 177.591 176.300 0.002 0.000 1.183 177 D CA 1.791 55.791 54.000 -0.001 0.000 0.647 177 D CB -0.816 39.984 40.800 -0.001 0.000 1.013 177 D HN 0.763 nan 8.370 nan 0.000 0.415 178 G N -1.497 107.304 108.800 0.002 0.000 2.199 178 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.254 178 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.254 178 G C 0.504 175.408 174.900 0.007 0.000 0.982 178 G CA 0.544 45.646 45.100 0.003 0.000 0.632 178 G HN 1.441 nan 8.290 nan 0.000 0.529 179 A N 1.262 124.087 122.820 0.009 0.000 2.404 179 A HA 0.653 4.972 4.320 -0.002 0.000 0.273 179 A C -1.534 176.061 177.584 0.018 0.000 1.144 179 A CA -0.754 51.292 52.037 0.015 0.000 0.806 179 A CB 0.184 19.194 19.000 0.017 0.000 1.080 179 A HN 0.187 nan 8.150 nan 0.000 0.509 180 P HA 0.026 nan 4.420 nan 0.000 0.265 180 P C 1.171 178.490 177.300 0.031 0.000 1.193 180 P CA -0.216 62.896 63.100 0.021 0.000 0.765 180 P CB 0.860 32.573 31.700 0.021 0.000 0.823 181 V N 2.974 122.906 119.914 0.031 0.000 2.332 181 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 181 V C 1.819 177.952 176.094 0.064 0.000 1.055 181 V CA 2.673 65.001 62.300 0.046 0.000 1.038 181 V CB -0.912 30.936 31.823 0.041 0.000 0.651 181 V HN 0.599 nan 8.190 nan 0.000 0.450 182 D N -0.592 119.838 120.400 0.051 0.000 2.149 182 D HA -0.214 4.425 4.640 -0.002 0.000 0.198 182 D C 2.115 178.454 176.300 0.066 0.000 0.990 182 D CA 1.889 55.922 54.000 0.055 0.000 0.839 182 D CB -0.136 40.686 40.800 0.037 0.000 0.948 182 D HN 0.692 nan 8.370 nan 0.000 0.460 183 E N -0.667 119.567 120.200 0.057 0.000 2.152 183 E HA -0.079 4.270 4.350 -0.002 0.000 0.192 183 E C 2.255 178.901 176.600 0.077 0.000 0.983 183 E CA 0.504 56.939 56.400 0.060 0.000 0.818 183 E CB 0.287 30.014 29.700 0.044 0.000 0.758 183 E HN 0.211 nan 8.360 nan 0.000 0.467 184 V N 0.943 120.904 119.914 0.078 0.000 2.379 184 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 184 V C 2.363 178.541 176.094 0.141 0.000 1.044 184 V CA 1.066 63.417 62.300 0.085 0.000 1.036 184 V CB -0.286 31.575 31.823 0.062 0.000 0.664 184 V HN 0.106 nan 8.190 nan 0.000 0.453 185 V N 0.199 120.223 119.914 0.184 0.000 2.282 185 V HA -0.331 3.788 4.120 -0.002 0.000 0.249 185 V C 2.601 178.876 176.094 0.302 0.000 1.057 185 V CA 2.829 65.318 62.300 0.315 0.000 1.032 185 V CB -1.170 30.791 31.823 0.230 0.000 0.645 185 V HN 0.611 nan 8.190 nan 0.000 0.447 186 T N 0.225 114.887 114.554 0.180 0.000 2.708 186 T HA -0.170 4.179 4.350 -0.002 0.000 0.266 186 T C 2.042 176.846 174.700 0.173 0.000 1.037 186 T CA 1.696 63.888 62.100 0.153 0.000 1.146 186 T CB -0.467 68.460 68.868 0.097 0.000 0.865 186 T HN 0.591 nan 8.240 nan 0.000 0.435 187 A N 1.376 124.284 122.820 0.147 0.000 1.902 187 A HA 0.178 4.497 4.320 -0.002 0.000 0.217 187 A C 2.643 180.326 177.584 0.166 0.000 1.181 187 A CA 1.808 53.925 52.037 0.133 0.000 0.623 187 A CB -1.088 17.968 19.000 0.094 0.000 0.818 187 A HN 0.505 nan 8.150 nan 0.000 0.443 188 A N -0.583 122.344 122.820 0.179 0.000 1.902 188 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 188 A C 2.451 180.247 177.584 0.353 0.000 1.181 188 A CA 2.082 54.211 52.037 0.154 0.000 0.623 188 A CB -0.878 18.099 19.000 -0.039 0.000 0.818 188 A HN 0.444 nan 8.150 nan 0.000 0.443 189 S N 0.094 116.107 115.700 0.521 0.000 2.368 189 S HA -0.149 4.320 4.470 -0.002 0.000 0.225 189 S C 1.654 176.547 174.600 0.488 0.000 1.030 189 S CA 1.439 59.987 58.200 0.580 0.000 0.999 189 S CB -0.429 62.989 63.200 0.364 0.000 0.844 189 S HN 0.601 nan 8.310 nan 0.000 0.459 190 D N 1.037 121.639 120.400 0.336 0.000 2.117 190 D HA -0.054 4.585 4.640 -0.002 0.000 0.197 190 D C 2.111 178.599 176.300 0.312 0.000 0.987 190 D CA 1.285 55.461 54.000 0.292 0.000 0.829 190 D CB -0.710 40.204 40.800 0.191 0.000 0.961 190 D HN 0.320 nan 8.370 nan 0.000 0.460 191 T N 0.472 115.190 114.554 0.272 0.000 2.737 191 T HA -0.125 4.224 4.350 -0.002 0.000 0.265 191 T C 1.699 176.563 174.700 0.274 0.000 1.038 191 T CA 0.527 62.761 62.100 0.222 0.000 1.144 191 T CB -0.441 68.527 68.868 0.167 0.000 0.866 191 T HN 0.070 nan 8.240 nan 0.000 0.434 192 F N 1.191 121.260 119.950 0.197 0.000 2.069 192 F HA -0.104 4.421 4.527 -0.002 0.000 0.298 192 F C 2.244 178.187 175.800 0.238 0.000 1.113 192 F CA 1.088 59.218 58.000 0.216 0.000 1.214 192 F CB -0.511 38.676 39.000 0.312 0.000 0.978 192 F HN 0.278 nan 8.300 nan 0.000 0.474 193 W N 1.766 123.188 121.300 0.204 0.000 2.315 193 W HA -0.279 4.380 4.660 -0.002 0.000 0.323 193 W C 2.444 178.932 176.519 -0.052 0.000 1.233 193 W CA 2.338 59.699 57.345 0.027 0.000 1.267 193 W CB -0.703 28.805 29.460 0.080 0.000 1.160 193 W HN 0.028 nan 8.180 nan 0.000 0.474 194 R N -0.328 120.198 120.500 0.044 0.000 2.096 194 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 194 R C 2.505 178.708 176.300 -0.162 0.000 1.127 194 R CA 1.545 57.608 56.100 -0.062 0.000 0.968 194 R CB -1.185 29.156 30.300 0.070 0.000 0.861 194 R HN 0.276 nan 8.270 nan 0.000 0.440 195 G N 0.508 109.236 108.800 -0.120 0.000 2.470 195 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.220 195 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.220 195 G C 1.344 176.102 174.900 -0.237 0.000 1.121 195 G CA 0.370 45.392 45.100 -0.130 0.000 0.766 195 G HN 0.171 nan 8.290 nan 0.000 0.553 196 L N -0.230 120.751 121.223 -0.404 0.000 2.408 196 L HA 0.278 4.617 4.340 -0.002 0.000 0.215 196 L C 3.088 179.659 176.870 -0.498 0.000 1.081 196 L CA 0.617 55.182 54.840 -0.459 0.000 0.840 196 L CB -0.048 41.649 42.059 -0.602 0.000 1.002 196 L HN 0.206 nan 8.230 nan 0.000 0.468 197 A N -0.832 121.596 122.820 -0.653 0.000 2.014 197 A HA 0.005 4.324 4.320 -0.002 0.000 0.218 197 A C 1.114 178.510 177.584 -0.313 0.000 1.163 197 A CA 0.966 52.630 52.037 -0.622 0.000 0.652 197 A CB 0.043 18.602 19.000 -0.735 0.000 0.808 197 A HN 0.367 nan 8.150 nan 0.000 0.449 198 Q N 0.000 119.654 119.800 -0.244 0.000 2.315 198 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 198 Q CA 0.000 55.716 55.803 -0.145 0.000 1.022 198 Q CB 0.000 28.679 28.738 -0.098 0.000 1.108 198 Q HN 0.000 nan 8.270 nan 0.000 0.481