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 1f99_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAIA AADSQGRFLS NTELQVVNGR YNRATSSLEA AKALTANADR DATA SEQUENCE LISGAANAVY SKFPYTTQMP GPNYSSTAIG KAKCARDIGY YLRMVTYCLV DATA SEQUENCE VGGTGPMDDY LVAGLEEINR TFELSPSWYI EALKYIKNNH GLSGDVANEA DATA SEQUENCE NTYIDYAINT LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.164 0.000 1.302 2 K N 1.130 121.481 120.400 -0.081 0.000 2.312 2 K HA 0.626 4.946 4.320 -0.000 0.000 0.287 2 K C -0.393 176.166 176.600 -0.069 0.000 1.062 2 K CA 0.091 56.340 56.287 -0.064 0.000 0.934 2 K CB 0.905 33.372 32.500 -0.055 0.000 1.027 2 K HN 0.762 nan 8.250 nan 0.000 0.478 3 T N -0.500 114.019 114.554 -0.058 0.000 2.888 3 T HA 0.399 4.749 4.350 -0.000 0.000 0.288 3 T C -2.058 172.612 174.700 -0.050 0.000 1.063 3 T CA -2.213 59.854 62.100 -0.055 0.000 1.010 3 T CB 1.599 70.436 68.868 -0.052 0.000 1.214 3 T HN 0.235 nan 8.240 nan 0.000 0.533 4 P HA -0.027 nan 4.420 nan 0.000 0.216 4 P C 1.652 178.910 177.300 -0.069 0.000 1.150 4 P CA 1.028 64.090 63.100 -0.062 0.000 0.843 4 P CB -0.094 31.558 31.700 -0.078 0.000 0.787 5 L N -1.235 119.946 121.223 -0.071 0.000 2.044 5 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 5 L C 2.516 179.360 176.870 -0.043 0.000 1.075 5 L CA 2.278 57.081 54.840 -0.063 0.000 0.747 5 L CB -2.133 39.896 42.059 -0.050 0.000 0.903 5 L HN 0.129 nan 8.230 nan 0.000 0.435 6 T N -3.261 111.269 114.554 -0.040 0.000 2.867 6 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 6 T C 1.632 176.311 174.700 -0.035 0.000 1.057 6 T CA 0.950 63.029 62.100 -0.035 0.000 1.136 6 T CB -0.177 68.669 68.868 -0.038 0.000 0.874 6 T HN 0.308 nan 8.240 nan 0.000 0.466 7 E N 1.167 121.344 120.200 -0.038 0.000 2.106 7 E HA 0.031 4.381 4.350 -0.000 0.000 0.192 7 E C 2.586 179.168 176.600 -0.031 0.000 0.984 7 E CA 0.892 57.272 56.400 -0.034 0.000 0.806 7 E CB -0.293 29.386 29.700 -0.035 0.000 0.750 7 E HN 0.682 nan 8.360 nan 0.000 0.458 8 A N 0.943 123.743 122.820 -0.034 0.000 1.902 8 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 8 A C 2.101 179.671 177.584 -0.023 0.000 1.181 8 A CA 1.027 53.047 52.037 -0.029 0.000 0.623 8 A CB -0.485 18.494 19.000 -0.036 0.000 0.818 8 A HN 0.152 nan 8.150 nan 0.000 0.443 9 I N -0.336 120.219 120.570 -0.025 0.000 2.202 9 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 9 I C 2.979 179.078 176.117 -0.029 0.000 1.091 9 I CA 1.044 62.329 61.300 -0.025 0.000 1.368 9 I CB -0.282 37.702 38.000 -0.025 0.000 1.058 9 I HN 0.347 nan 8.210 nan 0.000 0.410 10 A N 0.662 123.465 122.820 -0.028 0.000 1.908 10 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 10 A C 2.531 180.101 177.584 -0.025 0.000 1.181 10 A CA 1.936 53.956 52.037 -0.028 0.000 0.627 10 A CB -0.932 18.052 19.000 -0.027 0.000 0.818 10 A HN 0.438 nan 8.150 nan 0.000 0.445 11 A N -0.135 122.673 122.820 -0.021 0.000 1.883 11 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 11 A C 2.526 180.101 177.584 -0.015 0.000 1.186 11 A CA 2.360 54.387 52.037 -0.016 0.000 0.624 11 A CB -1.071 17.921 19.000 -0.013 0.000 0.822 11 A HN 1.104 nan 8.150 nan 0.000 0.444 12 A N -0.493 122.318 122.820 -0.015 0.000 1.930 12 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 12 A C 1.857 179.421 177.584 -0.034 0.000 1.175 12 A CA 2.044 54.072 52.037 -0.014 0.000 0.627 12 A CB -0.611 18.385 19.000 -0.007 0.000 0.815 12 A HN 0.507 nan 8.150 nan 0.000 0.443 13 D N 0.114 120.487 120.400 -0.044 0.000 2.178 13 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 13 D C 2.221 178.495 176.300 -0.043 0.000 0.974 13 D CA 1.682 55.648 54.000 -0.057 0.000 0.841 13 D CB -0.035 40.733 40.800 -0.055 0.000 0.953 13 D HN 0.478 nan 8.370 nan 0.000 0.478 14 S N -0.932 114.750 115.700 -0.030 0.000 2.453 14 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 14 S C 1.753 176.341 174.600 -0.020 0.000 1.005 14 S CA 0.475 58.661 58.200 -0.024 0.000 0.949 14 S CB -0.271 62.918 63.200 -0.019 0.000 0.774 14 S HN 0.304 nan 8.310 nan 0.000 0.510 15 Q N 0.666 120.455 119.800 -0.019 0.000 2.360 15 Q HA 0.332 4.672 4.340 -0.000 0.000 0.202 15 Q C 0.830 176.821 176.000 -0.016 0.000 0.915 15 Q CA 0.145 55.941 55.803 -0.012 0.000 0.943 15 Q CB 0.265 29.001 28.738 -0.003 0.000 1.064 15 Q HN 0.733 nan 8.270 nan 0.000 0.511 16 G N 2.373 111.153 108.800 -0.034 0.000 2.298 16 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.287 16 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.287 16 G C -0.257 174.614 174.900 -0.048 0.000 1.075 16 G CA 0.643 45.712 45.100 -0.050 0.000 0.960 16 G HN 0.283 nan 8.290 nan 0.000 0.502 17 R N -1.113 119.356 120.500 -0.052 0.000 2.837 17 R HA 0.735 5.075 4.340 -0.000 0.000 0.271 17 R C -0.486 175.797 176.300 -0.028 0.000 0.993 17 R CA -1.056 55.048 56.100 0.007 0.000 0.931 17 R CB 1.015 31.338 30.300 0.038 0.000 1.206 17 R HN -0.014 nan 8.270 nan 0.000 0.474 18 F N 1.303 121.251 119.950 -0.003 0.000 2.403 18 F HA 0.195 4.722 4.527 0.000 0.000 0.320 18 F C 0.655 176.453 175.800 -0.004 0.000 1.176 18 F CA -0.367 57.631 58.000 -0.003 0.000 1.206 18 F CB 0.355 39.354 39.000 -0.002 0.000 1.235 18 F HN 0.242 nan 8.300 nan 0.000 0.565 19 L N 1.352 122.684 121.223 0.181 0.000 2.506 19 L HA 0.050 4.390 4.340 -0.000 0.000 0.281 19 L C 0.578 177.505 176.870 0.093 0.000 1.228 19 L CA 0.087 54.986 54.840 0.099 0.000 0.850 19 L CB -0.295 41.807 42.059 0.072 0.000 1.110 19 L HN 0.764 nan 8.230 nan 0.000 0.496 20 S N 1.670 117.403 115.700 0.055 0.000 2.748 20 S HA 0.324 4.794 4.470 -0.000 0.000 0.299 20 S C 0.894 175.508 174.600 0.024 0.000 1.119 20 S CA -0.327 57.896 58.200 0.039 0.000 0.997 20 S CB 0.712 63.931 63.200 0.031 0.000 1.223 20 S HN 0.530 nan 8.310 nan 0.000 0.541 21 N N 0.264 118.973 118.700 0.014 0.000 2.381 21 N HA -0.040 4.700 4.740 -0.000 0.000 0.182 21 N C 1.486 177.000 175.510 0.006 0.000 1.025 21 N CA 1.739 54.794 53.050 0.009 0.000 0.888 21 N CB -0.700 37.791 38.487 0.006 0.000 0.965 21 N HN 0.686 nan 8.380 nan 0.000 0.438 22 T N -0.057 114.500 114.554 0.005 0.000 2.684 22 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 22 T C 1.477 176.174 174.700 -0.006 0.000 1.036 22 T CA 1.507 63.607 62.100 -0.000 0.000 1.148 22 T CB -0.313 68.556 68.868 0.002 0.000 0.863 22 T HN 0.349 nan 8.240 nan 0.000 0.436 23 E N 0.384 120.582 120.200 -0.003 0.000 2.208 23 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 23 E C 1.959 178.546 176.600 -0.022 0.000 0.988 23 E CA 0.308 56.700 56.400 -0.013 0.000 0.828 23 E CB -0.200 29.497 29.700 -0.005 0.000 0.763 23 E HN 0.177 nan 8.360 nan 0.000 0.478 24 L N 0.928 122.147 121.223 -0.007 0.000 2.093 24 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 24 L C 2.089 178.950 176.870 -0.015 0.000 1.085 24 L CA 1.673 56.511 54.840 -0.004 0.000 0.755 24 L CB -0.496 41.572 42.059 0.015 0.000 0.904 24 L HN 0.139 nan 8.230 nan 0.000 0.435 25 Q N -1.361 118.432 119.800 -0.012 0.000 2.084 25 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 25 Q C 2.285 178.265 176.000 -0.034 0.000 0.978 25 Q CA 1.592 57.387 55.803 -0.014 0.000 0.844 25 Q CB -0.301 28.433 28.738 -0.008 0.000 0.898 25 Q HN 0.333 nan 8.270 nan 0.000 0.426 26 V N 0.403 120.291 119.914 -0.043 0.000 2.231 26 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 26 V C 2.286 178.314 176.094 -0.110 0.000 1.054 26 V CA 1.839 64.102 62.300 -0.061 0.000 1.015 26 V CB -0.587 31.206 31.823 -0.051 0.000 0.638 26 V HN 0.205 nan 8.190 nan 0.000 0.444 27 V N 0.767 120.590 119.914 -0.151 0.000 2.392 27 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 27 V C 2.334 178.181 176.094 -0.412 0.000 1.059 27 V CA 2.394 64.508 62.300 -0.310 0.000 1.051 27 V CB -1.071 30.583 31.823 -0.281 0.000 0.658 27 V HN 0.734 nan 8.190 nan 0.000 0.455 28 N N 0.850 119.440 118.700 -0.183 0.000 2.104 28 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 28 N C 1.955 177.448 175.510 -0.028 0.000 1.024 28 N CA 1.793 54.820 53.050 -0.039 0.000 0.853 28 N CB -0.298 38.208 38.487 0.032 0.000 1.008 28 N HN 0.492 nan 8.380 nan 0.000 0.424 29 G N 1.124 109.894 108.800 -0.049 0.000 2.450 29 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 29 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 29 G C 1.765 176.645 174.900 -0.033 0.000 1.130 29 G CA 0.893 45.977 45.100 -0.027 0.000 0.760 29 G HN 0.344 nan 8.290 nan 0.000 0.557 30 R N 0.012 120.450 120.500 -0.104 0.000 2.062 30 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 30 R C 2.246 178.550 176.300 0.006 0.000 1.128 30 R CA 1.300 57.345 56.100 -0.091 0.000 0.960 30 R CB -1.122 29.063 30.300 -0.191 0.000 0.855 30 R HN 0.527 nan 8.270 nan 0.000 0.432 31 Y N 0.322 120.627 120.300 0.008 0.000 2.256 31 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 31 Y C 1.952 177.856 175.900 0.008 0.000 1.155 31 Y CA 0.783 58.887 58.100 0.007 0.000 1.203 31 Y CB -0.224 38.239 38.460 0.005 0.000 0.980 31 Y HN 0.221 nan 8.280 nan 0.000 0.530 32 N N 0.016 118.810 118.700 0.155 0.000 2.043 32 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 32 N C 1.800 177.350 175.510 0.067 0.000 1.037 32 N CA 1.099 54.203 53.050 0.089 0.000 0.851 32 N CB -0.209 38.312 38.487 0.057 0.000 1.027 32 N HN 0.109 nan 8.380 nan 0.000 0.422 33 R N 0.320 120.856 120.500 0.059 0.000 2.115 33 R HA 0.146 4.486 4.340 -0.000 0.000 0.226 33 R C 1.804 178.140 176.300 0.061 0.000 1.100 33 R CA 0.717 56.847 56.100 0.050 0.000 0.980 33 R CB -0.507 29.817 30.300 0.041 0.000 0.875 33 R HN 0.217 nan 8.270 nan 0.000 0.445 34 A N 0.468 123.337 122.820 0.081 0.000 2.084 34 A HA -0.155 4.165 4.320 -0.000 0.000 0.221 34 A C 1.985 179.607 177.584 0.063 0.000 1.161 34 A CA 1.975 54.062 52.037 0.083 0.000 0.653 34 A CB -0.530 18.544 19.000 0.123 0.000 0.802 34 A HN 0.332 nan 8.150 nan 0.000 0.457 35 T N -0.348 114.238 114.554 0.053 0.000 2.812 35 T HA -0.087 4.263 4.350 -0.000 0.000 0.264 35 T C 2.174 176.893 174.700 0.032 0.000 1.042 35 T CA 1.474 63.596 62.100 0.037 0.000 1.140 35 T CB -0.366 68.520 68.868 0.030 0.000 0.870 35 T HN 0.497 nan 8.240 nan 0.000 0.445 36 S N 2.063 117.783 115.700 0.034 0.000 2.368 36 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 36 S C 2.524 177.144 174.600 0.034 0.000 1.030 36 S CA 1.265 59.482 58.200 0.029 0.000 0.999 36 S CB -0.482 62.735 63.200 0.028 0.000 0.844 36 S HN 0.525 nan 8.310 nan 0.000 0.459 37 S N 2.102 117.832 115.700 0.050 0.000 2.348 37 S HA -0.026 4.444 4.470 -0.000 0.000 0.221 37 S C 1.745 176.369 174.600 0.041 0.000 1.033 37 S CA 0.967 59.203 58.200 0.061 0.000 1.010 37 S CB -0.499 62.747 63.200 0.077 0.000 0.891 37 S HN 0.211 nan 8.310 nan 0.000 0.442 38 L N 1.642 122.887 121.223 0.036 0.000 2.131 38 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 38 L C 2.484 179.368 176.870 0.022 0.000 1.092 38 L CA 1.507 56.364 54.840 0.030 0.000 0.759 38 L CB -1.430 40.647 42.059 0.029 0.000 0.903 38 L HN 0.252 nan 8.230 nan 0.000 0.435 39 E N 0.045 120.257 120.200 0.019 0.000 2.072 39 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 39 E C 2.265 178.867 176.600 0.004 0.000 0.985 39 E CA 1.312 57.719 56.400 0.012 0.000 0.801 39 E CB -0.134 29.573 29.700 0.011 0.000 0.750 39 E HN 0.328 nan 8.360 nan 0.000 0.452 40 A N 0.871 123.691 122.820 -0.001 0.000 1.908 40 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 40 A C 2.449 180.025 177.584 -0.013 0.000 1.181 40 A CA 2.306 54.329 52.037 -0.023 0.000 0.627 40 A CB -1.089 17.901 19.000 -0.017 0.000 0.818 40 A HN 0.384 nan 8.150 nan 0.000 0.445 41 A N -0.470 122.354 122.820 0.007 0.000 1.902 41 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 41 A C 2.112 179.706 177.584 0.017 0.000 1.181 41 A CA 1.869 53.914 52.037 0.014 0.000 0.623 41 A CB -0.416 18.600 19.000 0.026 0.000 0.818 41 A HN 0.546 nan 8.150 nan 0.000 0.443 42 K N -0.358 120.052 120.400 0.017 0.000 2.026 42 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 42 K C 2.301 178.911 176.600 0.017 0.000 1.048 42 K CA 1.319 57.617 56.287 0.019 0.000 0.929 42 K CB -0.320 32.190 32.500 0.017 0.000 0.713 42 K HN 0.436 nan 8.250 nan 0.000 0.439 43 A N 0.725 123.552 122.820 0.012 0.000 1.930 43 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 43 A C 1.977 179.573 177.584 0.021 0.000 1.175 43 A CA 1.084 53.130 52.037 0.015 0.000 0.627 43 A CB -0.368 18.638 19.000 0.009 0.000 0.815 43 A HN 0.105 nan 8.150 nan 0.000 0.443 44 L N -0.191 121.040 121.223 0.013 0.000 2.093 44 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 44 L C 2.644 179.532 176.870 0.031 0.000 1.085 44 L CA 2.331 57.186 54.840 0.025 0.000 0.755 44 L CB -1.319 40.748 42.059 0.013 0.000 0.904 44 L HN 0.369 nan 8.230 nan 0.000 0.435 45 T N -0.683 113.886 114.554 0.025 0.000 2.737 45 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 45 T C 1.899 176.617 174.700 0.031 0.000 1.038 45 T CA 1.206 63.322 62.100 0.027 0.000 1.144 45 T CB -0.289 68.597 68.868 0.030 0.000 0.866 45 T HN 0.397 nan 8.240 nan 0.000 0.434 46 A N 1.849 124.687 122.820 0.029 0.000 2.019 46 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 46 A C 1.729 179.333 177.584 0.033 0.000 1.164 46 A CA 1.308 53.362 52.037 0.029 0.000 0.644 46 A CB -0.583 18.432 19.000 0.026 0.000 0.805 46 A HN 0.639 nan 8.150 nan 0.000 0.449 47 N N -0.651 118.073 118.700 0.040 0.000 2.273 47 N HA 0.379 5.119 4.740 -0.000 0.000 0.231 47 N C 1.316 176.859 175.510 0.055 0.000 1.134 47 N CA 0.268 53.347 53.050 0.047 0.000 0.856 47 N CB 0.336 38.856 38.487 0.055 0.000 1.068 47 N HN 0.422 nan 8.380 nan 0.000 0.510 48 A N 1.159 124.008 122.820 0.048 0.000 1.892 48 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 48 A C 1.870 179.483 177.584 0.049 0.000 1.188 48 A CA 1.820 53.886 52.037 0.050 0.000 0.631 48 A CB -0.408 18.615 19.000 0.039 0.000 0.822 48 A HN 0.215 nan 8.150 nan 0.000 0.447 49 D N -1.539 118.884 120.400 0.039 0.000 2.183 49 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 49 D C 2.154 178.475 176.300 0.034 0.000 0.969 49 D CA 0.991 55.010 54.000 0.031 0.000 0.842 49 D CB -0.099 40.715 40.800 0.023 0.000 0.957 49 D HN 0.399 nan 8.370 nan 0.000 0.484 50 R N 0.236 120.764 120.500 0.047 0.000 2.075 50 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 50 R C 2.099 178.459 176.300 0.101 0.000 1.126 50 R CA 0.851 56.988 56.100 0.061 0.000 0.963 50 R CB -0.418 29.919 30.300 0.061 0.000 0.858 50 R HN 0.269 nan 8.270 nan 0.000 0.435 51 L N 0.447 121.741 121.223 0.119 0.000 2.156 51 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 51 L C 2.460 179.416 176.870 0.142 0.000 1.095 51 L CA 0.878 55.833 54.840 0.192 0.000 0.770 51 L CB -0.222 41.929 42.059 0.154 0.000 0.914 51 L HN 0.197 nan 8.230 nan 0.000 0.439 52 I N -0.985 119.624 120.570 0.066 0.000 2.193 52 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 52 I C 2.602 178.684 176.117 -0.059 0.000 1.084 52 I CA 1.066 62.373 61.300 0.013 0.000 1.365 52 I CB -0.247 37.761 38.000 0.014 0.000 1.064 52 I HN 0.132 nan 8.210 nan 0.000 0.410 53 S N 0.902 116.573 115.700 -0.049 0.000 2.359 53 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 53 S C 2.112 176.598 174.600 -0.190 0.000 1.035 53 S CA 1.540 59.686 58.200 -0.090 0.000 1.018 53 S CB -0.896 62.279 63.200 -0.042 0.000 0.876 53 S HN 0.647 nan 8.310 nan 0.000 0.448 54 G N 1.142 109.827 108.800 -0.192 0.000 2.408 54 G HA2 0.017 3.977 3.960 -0.000 0.000 0.217 54 G HA3 0.017 3.977 3.960 -0.000 0.000 0.217 54 G C 1.545 175.797 174.900 -1.080 0.000 1.150 54 G CA 0.842 45.664 45.100 -0.463 0.000 0.776 54 G HN 0.580 nan 8.290 nan 0.000 0.542 55 A N 1.263 123.626 122.820 -0.762 0.000 1.873 55 A HA 0.294 4.614 4.320 -0.000 0.000 0.215 55 A C 2.831 180.113 177.584 -0.504 0.000 1.186 55 A CA 2.207 53.894 52.037 -0.584 0.000 0.616 55 A CB -0.859 18.078 19.000 -0.106 0.000 0.823 55 A HN 0.746 nan 8.150 nan 0.000 0.442 56 A N 0.347 122.887 122.820 -0.467 0.000 1.883 56 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 56 A C 1.991 178.976 177.584 -0.998 0.000 1.186 56 A CA 2.283 53.906 52.037 -0.690 0.000 0.624 56 A CB -0.842 17.855 19.000 -0.505 0.000 0.822 56 A HN 0.610 nan 8.150 nan 0.000 0.444 57 N N 0.228 118.551 118.700 -0.629 0.000 2.104 57 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 57 N C 1.714 176.991 175.510 -0.388 0.000 1.024 57 N CA 2.067 54.864 53.050 -0.421 0.000 0.853 57 N CB -0.403 37.926 38.487 -0.262 0.000 1.008 57 N HN 0.376 nan 8.380 nan 0.000 0.424 58 A N 0.072 122.612 122.820 -0.466 0.000 1.972 58 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 58 A C 2.411 179.859 177.584 -0.226 0.000 1.169 58 A CA 1.924 53.773 52.037 -0.314 0.000 0.635 58 A CB -1.034 17.763 19.000 -0.338 0.000 0.810 58 A HN 0.353 nan 8.150 nan 0.000 0.446 59 V N -2.657 117.079 119.914 -0.296 0.000 2.719 59 V HA -0.115 4.005 4.120 -0.000 0.000 0.252 59 V C 2.084 178.168 176.094 -0.017 0.000 1.065 59 V CA 1.484 63.736 62.300 -0.080 0.000 1.086 59 V CB -1.087 30.675 31.823 -0.102 0.000 0.700 59 V HN 0.521 nan 8.190 nan 0.000 0.467 60 Y N 1.619 121.834 120.300 -0.142 0.000 2.373 60 Y HA 0.083 4.633 4.550 0.000 0.000 0.293 60 Y C 2.904 178.724 175.900 -0.133 0.000 1.129 60 Y CA 0.832 58.834 58.100 -0.162 0.000 1.226 60 Y CB -1.247 37.113 38.460 -0.166 0.000 1.000 60 Y HN 0.347 nan 8.280 nan 0.000 0.549 61 S N -0.187 115.507 115.700 -0.009 0.000 2.377 61 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 61 S C 1.980 176.513 174.600 -0.112 0.000 1.030 61 S CA 1.279 59.448 58.200 -0.051 0.000 0.970 61 S CB -0.088 63.071 63.200 -0.068 0.000 0.830 61 S HN 0.335 nan 8.310 nan 0.000 0.473 62 K N 0.666 120.944 120.400 -0.203 0.000 2.228 62 K HA 0.081 4.401 4.320 -0.000 0.000 0.202 62 K C -0.447 175.783 176.600 -0.616 0.000 1.051 62 K CA 0.867 56.887 56.287 -0.444 0.000 0.960 62 K CB 0.026 32.164 32.500 -0.604 0.000 0.743 62 K HN 0.254 nan 8.250 nan 0.000 0.458 63 F N 0.385 120.305 119.950 -0.049 0.000 2.471 63 F HA 0.359 4.886 4.527 -0.000 0.000 0.318 63 F C -2.130 173.507 175.800 -0.271 0.000 1.308 63 F CA -2.568 55.349 58.000 -0.138 0.000 1.162 63 F CB 1.467 40.255 39.000 -0.352 0.000 1.383 63 F HN -0.053 nan 8.300 nan 0.000 0.552 64 P HA -0.259 nan 4.420 nan 0.000 0.217 64 P C 1.577 178.844 177.300 -0.055 0.000 1.148 64 P CA 1.638 64.727 63.100 -0.018 0.000 0.828 64 P CB -0.229 31.486 31.700 0.025 0.000 0.783 65 Y N -2.321 117.972 120.300 -0.011 0.000 2.315 65 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 65 Y C 2.011 177.793 175.900 -0.196 0.000 1.154 65 Y CA 1.193 59.239 58.100 -0.091 0.000 1.229 65 Y CB -2.293 36.136 38.460 -0.051 0.000 0.980 65 Y HN -0.201 nan 8.280 nan 0.000 0.540 66 T N 0.328 114.516 114.554 -0.610 0.000 2.897 66 T HA -0.136 4.214 4.350 -0.000 0.000 0.271 66 T C 1.435 175.923 174.700 -0.353 0.000 1.084 66 T CA 1.949 63.729 62.100 -0.533 0.000 1.123 66 T CB -0.504 67.903 68.868 -0.767 0.000 0.865 66 T HN 0.763 nan 8.240 nan 0.000 0.496 67 T N -1.674 112.681 114.554 -0.332 0.000 3.054 67 T HA 0.291 4.641 4.350 -0.000 0.000 0.255 67 T C 1.313 175.895 174.700 -0.196 0.000 1.035 67 T CA -0.245 61.667 62.100 -0.314 0.000 0.941 67 T CB 0.227 68.855 68.868 -0.399 0.000 1.026 67 T HN 0.329 nan 8.240 nan 0.000 0.533 68 Q N -0.194 119.506 119.800 -0.167 0.000 2.288 68 Q HA 0.452 4.792 4.340 -0.000 0.000 0.256 68 Q C 0.276 176.199 176.000 -0.130 0.000 0.835 68 Q CA -0.170 55.563 55.803 -0.116 0.000 0.958 68 Q CB 0.601 29.293 28.738 -0.078 0.000 1.125 68 Q HN 0.406 nan 8.270 nan 0.000 0.513 69 M N 2.833 122.291 119.600 -0.235 0.000 2.185 69 M HA 0.235 4.715 4.480 -0.000 0.000 0.357 69 M C -2.391 173.819 176.300 -0.149 0.000 1.260 69 M CA -2.058 53.052 55.300 -0.316 0.000 1.124 69 M CB 0.906 33.039 32.600 -0.778 0.000 1.600 69 M HN -0.179 nan 8.290 nan 0.000 0.467 70 P HA 0.532 nan 4.420 nan 0.000 0.274 70 P C -0.691 176.745 177.300 0.227 0.000 1.231 70 P CA -0.078 63.073 63.100 0.085 0.000 0.790 70 P CB 0.928 32.658 31.700 0.050 0.000 0.951 71 G N 2.204 111.124 108.800 0.200 0.000 2.375 71 G HA2 0.014 3.974 3.960 -0.000 0.000 0.663 71 G HA3 0.014 3.974 3.960 -0.000 0.000 0.663 71 G C -2.654 172.332 174.900 0.143 0.000 1.391 71 G CA -0.797 44.421 45.100 0.196 0.000 0.949 71 G HN 0.232 nan 8.290 nan 0.000 0.646 72 P HA 0.017 nan 4.420 nan 0.000 0.223 72 P C 1.307 178.619 177.300 0.020 0.000 1.151 72 P CA 1.353 64.487 63.100 0.056 0.000 0.787 72 P CB 0.060 31.803 31.700 0.070 0.000 0.788 73 N N -1.845 116.808 118.700 -0.077 0.000 2.270 73 N HA -0.028 4.712 4.740 -0.000 0.000 0.198 73 N C -0.190 175.129 175.510 -0.319 0.000 1.117 73 N CA -0.105 52.855 53.050 -0.150 0.000 0.845 73 N CB -0.167 38.236 38.487 -0.139 0.000 0.980 73 N HN 0.189 nan 8.380 nan 0.000 0.486 74 Y N 0.127 120.455 120.300 0.047 0.000 2.568 74 Y HA 0.333 4.883 4.550 -0.000 0.000 0.327 74 Y C 1.150 176.967 175.900 -0.139 0.000 1.163 74 Y CA -1.171 56.880 58.100 -0.081 0.000 1.219 74 Y CB 1.553 39.979 38.460 -0.057 0.000 1.308 74 Y HN -0.114 nan 8.280 nan 0.000 0.503 75 S N -0.223 115.432 115.700 -0.075 0.000 2.685 75 S HA -0.034 4.436 4.470 -0.000 0.000 0.240 75 S C 1.289 175.756 174.600 -0.220 0.000 0.967 75 S CA 0.289 58.370 58.200 -0.198 0.000 1.009 75 S CB -0.532 62.425 63.200 -0.405 0.000 0.776 75 S HN 0.702 nan 8.310 nan 0.000 0.467 76 S N 1.029 116.670 115.700 -0.097 0.000 2.436 76 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 76 S C 1.179 175.733 174.600 -0.077 0.000 1.014 76 S CA 0.232 58.374 58.200 -0.096 0.000 0.950 76 S CB -0.554 62.627 63.200 -0.031 0.000 0.784 76 S HN 0.580 nan 8.310 nan 0.000 0.504 77 T N -1.085 113.439 114.554 -0.051 0.000 2.912 77 T HA 0.808 5.158 4.350 -0.000 0.000 0.280 77 T C 1.284 175.952 174.700 -0.053 0.000 0.989 77 T CA -0.406 61.670 62.100 -0.038 0.000 0.995 77 T CB 1.455 70.317 68.868 -0.011 0.000 1.077 77 T HN 0.131 nan 8.240 nan 0.000 0.531 78 A N 0.274 123.071 122.820 -0.039 0.000 1.930 78 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 78 A C 2.159 179.728 177.584 -0.025 0.000 1.175 78 A CA 0.847 52.863 52.037 -0.034 0.000 0.627 78 A CB -0.994 17.991 19.000 -0.024 0.000 0.815 78 A HN 0.854 nan 8.150 nan 0.000 0.443 79 I N -0.458 120.102 120.570 -0.017 0.000 2.353 79 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 79 I C 2.665 178.774 176.117 -0.014 0.000 1.119 79 I CA 0.886 62.180 61.300 -0.011 0.000 1.417 79 I CB -0.558 37.441 38.000 -0.002 0.000 1.078 79 I HN 0.383 nan 8.210 nan 0.000 0.421 80 G N 1.114 109.903 108.800 -0.019 0.000 2.440 80 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 80 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 80 G C 1.749 176.630 174.900 -0.032 0.000 1.154 80 G CA 0.627 45.713 45.100 -0.024 0.000 0.767 80 G HN 0.305 nan 8.290 nan 0.000 0.552 81 K N 0.441 120.814 120.400 -0.045 0.000 2.097 81 K HA 0.078 4.398 4.320 -0.000 0.000 0.205 81 K C 2.925 179.533 176.600 0.012 0.000 1.050 81 K CA 0.929 57.208 56.287 -0.013 0.000 0.938 81 K CB -0.168 32.307 32.500 -0.042 0.000 0.718 81 K HN 0.278 nan 8.250 nan 0.000 0.442 82 A N 1.645 124.460 122.820 -0.009 0.000 1.929 82 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 82 A C 1.857 179.422 177.584 -0.032 0.000 1.176 82 A CA 1.269 53.297 52.037 -0.016 0.000 0.628 82 A CB -0.157 18.832 19.000 -0.017 0.000 0.816 82 A HN 0.152 nan 8.150 nan 0.000 0.444 83 K N -0.951 119.432 120.400 -0.027 0.000 2.057 83 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 83 K C 2.166 178.749 176.600 -0.028 0.000 1.050 83 K CA 1.227 57.492 56.287 -0.038 0.000 0.935 83 K CB -0.471 32.017 32.500 -0.021 0.000 0.715 83 K HN 0.582 nan 8.250 nan 0.000 0.439 84 C N 0.891 120.191 119.300 -0.001 0.000 2.436 84 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 84 C C 2.856 177.836 174.990 -0.018 0.000 1.241 84 C CA 1.278 60.301 59.018 0.009 0.000 1.721 84 C CB -0.832 26.922 27.740 0.023 0.000 2.043 84 C HN 0.525 nan 8.230 nan 0.000 0.472 85 A N 0.595 123.399 122.820 -0.027 0.000 1.933 85 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 85 A C 2.412 179.947 177.584 -0.082 0.000 1.175 85 A CA 1.797 53.803 52.037 -0.052 0.000 0.628 85 A CB -0.837 18.141 19.000 -0.037 0.000 0.814 85 A HN 0.767 nan 8.150 nan 0.000 0.444 86 R N -0.173 120.246 120.500 -0.135 0.000 2.083 86 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 86 R C 1.274 177.265 176.300 -0.515 0.000 1.137 86 R CA 2.069 57.986 56.100 -0.306 0.000 0.951 86 R CB -0.478 29.634 30.300 -0.312 0.000 0.851 86 R HN 0.423 nan 8.270 nan 0.000 0.434 87 D N 0.447 120.675 120.400 -0.287 0.000 2.178 87 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 87 D C 1.907 178.335 176.300 0.213 0.000 0.980 87 D CA 1.152 55.110 54.000 -0.070 0.000 0.842 87 D CB -0.118 40.859 40.800 0.294 0.000 0.948 87 D HN 0.382 nan 8.370 nan 0.000 0.472 88 I N 0.536 121.205 120.570 0.163 0.000 2.439 88 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 88 I C 2.459 178.688 176.117 0.186 0.000 1.139 88 I CA 0.981 62.411 61.300 0.216 0.000 1.438 88 I CB -0.322 37.716 38.000 0.062 0.000 1.085 88 I HN 0.004 nan 8.210 nan 0.000 0.427 89 G N 0.290 109.130 108.800 0.066 0.000 2.408 89 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 89 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 89 G C 1.464 176.477 174.900 0.188 0.000 1.150 89 G CA 0.451 45.599 45.100 0.080 0.000 0.776 89 G HN 0.203 nan 8.290 nan 0.000 0.542 90 Y N 0.073 120.406 120.300 0.056 0.000 2.128 90 Y HA -0.093 4.457 4.550 0.000 0.000 0.284 90 Y C 2.589 178.452 175.900 -0.062 0.000 1.154 90 Y CA 0.298 58.379 58.100 -0.031 0.000 1.149 90 Y CB -1.240 37.179 38.460 -0.069 0.000 0.976 90 Y HN 0.286 nan 8.280 nan 0.000 0.505 91 Y N -0.932 119.485 120.300 0.194 0.000 2.181 91 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 91 Y C 2.485 178.433 175.900 0.080 0.000 1.146 91 Y CA 1.344 59.521 58.100 0.127 0.000 1.164 91 Y CB -0.695 37.853 38.460 0.146 0.000 0.982 91 Y HN 0.084 nan 8.280 nan 0.000 0.515 92 L N 0.193 121.547 121.223 0.218 0.000 2.056 92 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 92 L C 2.443 179.309 176.870 -0.007 0.000 1.078 92 L CA 1.650 56.559 54.840 0.115 0.000 0.749 92 L CB -0.595 41.527 42.059 0.106 0.000 0.901 92 L HN 0.039 nan 8.230 nan 0.000 0.433 93 R N -1.409 119.050 120.500 -0.067 0.000 2.073 93 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 93 R C 2.150 178.102 176.300 -0.581 0.000 1.134 93 R CA 1.700 57.622 56.100 -0.297 0.000 0.952 93 R CB -0.121 30.039 30.300 -0.233 0.000 0.850 93 R HN 0.291 nan 8.270 nan 0.000 0.433 94 M N -0.059 119.336 119.600 -0.342 0.000 2.159 94 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 94 M C 2.246 178.456 176.300 -0.150 0.000 1.063 94 M CA 1.209 56.363 55.300 -0.243 0.000 1.110 94 M CB -0.636 31.924 32.600 -0.066 0.000 1.374 94 M HN 0.048 nan 8.290 nan 0.000 0.411 95 V N 0.644 120.514 119.914 -0.073 0.000 2.407 95 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 95 V C 2.630 178.662 176.094 -0.103 0.000 1.055 95 V CA 2.182 64.461 62.300 -0.034 0.000 1.049 95 V CB -1.472 30.403 31.823 0.087 0.000 0.662 95 V HN 0.626 nan 8.190 nan 0.000 0.455 96 T N -2.580 111.904 114.554 -0.116 0.000 2.904 96 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 96 T C 1.857 176.569 174.700 0.020 0.000 1.059 96 T CA 1.245 63.308 62.100 -0.062 0.000 1.137 96 T CB -0.460 68.378 68.868 -0.051 0.000 0.879 96 T HN 0.389 nan 8.240 nan 0.000 0.467 97 Y N 1.185 121.448 120.300 -0.062 0.000 2.242 97 Y HA 0.070 4.620 4.550 -0.000 0.000 0.291 97 Y C 3.172 178.970 175.900 -0.171 0.000 1.137 97 Y CA -0.885 57.172 58.100 -0.072 0.000 1.181 97 Y CB -1.455 36.996 38.460 -0.016 0.000 0.989 97 Y HN 0.347 nan 8.280 nan 0.000 0.527 98 C N -0.738 118.470 119.300 -0.154 0.000 2.429 98 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 98 C C 2.760 177.415 174.990 -0.557 0.000 1.262 98 C CA 0.246 58.967 59.018 -0.496 0.000 1.733 98 C CB -1.344 25.812 27.740 -0.973 0.000 2.010 98 C HN 0.390 nan 8.230 nan 0.000 0.483 99 L N 0.620 121.597 121.223 -0.409 0.000 1.989 99 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 99 L C 2.627 179.466 176.870 -0.052 0.000 1.071 99 L CA 1.739 56.487 54.840 -0.153 0.000 0.749 99 L CB -1.473 40.560 42.059 -0.044 0.000 0.890 99 L HN 0.171 nan 8.230 nan 0.000 0.431 100 V N -0.327 119.575 119.914 -0.020 0.000 2.392 100 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 100 V C 2.385 178.477 176.094 -0.004 0.000 1.059 100 V CA 1.675 63.982 62.300 0.012 0.000 1.051 100 V CB -0.390 31.461 31.823 0.048 0.000 0.658 100 V HN 0.470 nan 8.190 nan 0.000 0.455 101 V N -2.395 117.497 119.914 -0.036 0.000 3.590 101 V HA 0.529 4.649 4.120 -0.000 0.000 0.265 101 V C 1.564 177.639 176.094 -0.030 0.000 1.239 101 V CA 0.856 63.135 62.300 -0.036 0.000 1.117 101 V CB -0.282 31.505 31.823 -0.059 0.000 0.818 101 V HN 0.729 nan 8.190 nan 0.000 0.451 102 G N -0.580 108.202 108.800 -0.030 0.000 2.143 102 G HA2 0.044 4.004 3.960 -0.000 0.000 0.248 102 G HA3 0.044 4.004 3.960 -0.000 0.000 0.248 102 G C 0.410 175.339 174.900 0.048 0.000 0.991 102 G CA 0.243 45.364 45.100 0.035 0.000 0.689 102 G HN 1.635 nan 8.290 nan 0.000 0.522 103 G N -2.059 106.730 108.800 -0.019 0.000 2.690 103 G HA2 0.724 4.684 3.960 -0.000 0.000 0.291 103 G HA3 0.724 4.684 3.960 -0.000 0.000 0.291 103 G C 0.604 175.450 174.900 -0.088 0.000 1.403 103 G CA 0.713 45.803 45.100 -0.017 0.000 0.864 103 G HN 1.057 nan 8.290 nan 0.000 0.480 104 T N -1.886 112.606 114.554 -0.103 0.000 3.129 104 T HA 0.184 4.534 4.350 -0.000 0.000 0.251 104 T C 2.228 176.839 174.700 -0.148 0.000 1.117 104 T CA 1.170 63.147 62.100 -0.206 0.000 1.034 104 T CB 0.220 68.753 68.868 -0.558 0.000 0.968 104 T HN 0.860 nan 8.240 nan 0.000 0.526 105 G N 3.372 112.092 108.800 -0.133 0.000 2.631 105 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 105 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 105 G C -0.201 174.571 174.900 -0.213 0.000 1.214 105 G CA 1.111 46.125 45.100 -0.144 0.000 0.785 105 G HN 0.502 nan 8.290 nan 0.000 0.596 106 P HA -0.123 nan 4.420 nan 0.000 0.217 106 P C 2.033 179.178 177.300 -0.257 0.000 1.150 106 P CA 1.627 64.503 63.100 -0.372 0.000 0.832 106 P CB -0.171 31.479 31.700 -0.082 0.000 0.787 107 M N -0.307 119.247 119.600 -0.077 0.000 2.175 107 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 107 M C 1.379 177.680 176.300 0.002 0.000 1.063 107 M CA 1.844 57.145 55.300 0.003 0.000 1.119 107 M CB -0.473 32.173 32.600 0.077 0.000 1.377 107 M HN -0.279 nan 8.290 nan 0.000 0.415 108 D N 0.674 121.071 120.400 -0.005 0.000 2.117 108 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 108 D C 1.516 177.779 176.300 -0.061 0.000 0.987 108 D CA 1.547 55.552 54.000 0.008 0.000 0.829 108 D CB -0.400 40.409 40.800 0.014 0.000 0.961 108 D HN 0.450 nan 8.370 nan 0.000 0.460 109 D N -0.897 119.393 120.400 -0.183 0.000 2.091 109 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 109 D C 1.624 177.868 176.300 -0.093 0.000 0.980 109 D CA 0.810 54.678 54.000 -0.219 0.000 0.831 109 D CB -0.102 40.421 40.800 -0.461 0.000 0.987 109 D HN 0.235 nan 8.370 nan 0.000 0.460 110 Y N -0.419 119.861 120.300 -0.034 0.000 2.523 110 Y HA 0.315 4.865 4.550 0.000 0.000 0.279 110 Y C 1.824 177.663 175.900 -0.102 0.000 1.139 110 Y CA 0.045 58.105 58.100 -0.067 0.000 1.296 110 Y CB -0.036 38.387 38.460 -0.062 0.000 1.045 110 Y HN -0.018 nan 8.280 nan 0.000 0.538 111 L N -2.592 118.646 121.223 0.025 0.000 2.753 111 L HA 0.120 4.460 4.340 -0.000 0.000 0.238 111 L C 1.571 178.410 176.870 -0.053 0.000 1.028 111 L CA 0.337 55.139 54.840 -0.063 0.000 0.966 111 L CB -0.161 41.801 42.059 -0.162 0.000 1.681 111 L HN -0.218 nan 8.230 nan 0.000 0.511 112 V N 1.367 121.271 119.914 -0.017 0.000 2.379 112 V HA 0.053 4.173 4.120 -0.000 0.000 0.245 112 V C 1.409 177.503 176.094 -0.001 0.000 1.044 112 V CA 1.022 63.321 62.300 -0.001 0.000 1.036 112 V CB -0.868 30.977 31.823 0.037 0.000 0.664 112 V HN 0.403 nan 8.190 nan 0.000 0.453 113 A N 0.449 123.271 122.820 0.003 0.000 2.476 113 A HA 0.452 4.772 4.320 -0.000 0.000 0.275 113 A C 1.436 179.024 177.584 0.007 0.000 1.133 113 A CA 0.765 52.805 52.037 0.005 0.000 0.797 113 A CB -0.889 18.113 19.000 0.004 0.000 1.081 113 A HN 1.321 nan 8.150 nan 0.000 0.510 114 G N 1.429 110.234 108.800 0.008 0.000 2.176 114 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 114 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 114 G C 0.759 175.668 174.900 0.015 0.000 0.986 114 G CA 0.460 45.569 45.100 0.015 0.000 0.643 114 G HN 1.155 nan 8.290 nan 0.000 0.522 115 L N 1.263 122.487 121.223 0.002 0.000 2.046 115 L HA 0.145 4.485 4.340 -0.000 0.000 0.208 115 L C 2.642 179.515 176.870 0.005 0.000 1.077 115 L CA 2.863 57.700 54.840 -0.005 0.000 0.747 115 L CB -0.346 41.701 42.059 -0.021 0.000 0.896 115 L HN 0.362 nan 8.230 nan 0.000 0.432 116 E N -0.219 119.983 120.200 0.003 0.000 2.097 116 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 116 E C 2.028 178.637 176.600 0.016 0.000 1.000 116 E CA 1.653 58.055 56.400 0.003 0.000 0.804 116 E CB -0.142 29.557 29.700 -0.002 0.000 0.740 116 E HN 0.577 nan 8.360 nan 0.000 0.454 117 E N 0.925 121.140 120.200 0.025 0.000 2.031 117 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 117 E C 2.306 178.953 176.600 0.078 0.000 0.994 117 E CA 1.120 57.542 56.400 0.037 0.000 0.800 117 E CB -0.513 29.209 29.700 0.037 0.000 0.752 117 E HN 0.497 nan 8.360 nan 0.000 0.447 118 I N -0.811 119.830 120.570 0.117 0.000 2.315 118 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 118 I C 1.423 177.698 176.117 0.264 0.000 1.117 118 I CA 1.413 62.862 61.300 0.248 0.000 1.404 118 I CB -0.244 37.857 38.000 0.169 0.000 1.071 118 I HN -0.072 nan 8.210 nan 0.000 0.419 119 N N 1.402 120.176 118.700 0.122 0.000 2.270 119 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 119 N C 1.951 177.497 175.510 0.060 0.000 1.016 119 N CA 1.134 54.236 53.050 0.088 0.000 0.870 119 N CB -0.475 38.019 38.487 0.013 0.000 0.979 119 N HN 0.490 nan 8.380 nan 0.000 0.431 120 R N 0.575 121.096 120.500 0.035 0.000 2.062 120 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 120 R C 2.019 178.308 176.300 -0.019 0.000 1.136 120 R CA 2.002 58.101 56.100 -0.002 0.000 0.948 120 R CB -0.379 29.915 30.300 -0.009 0.000 0.845 120 R HN 0.350 nan 8.270 nan 0.000 0.430 121 T N -1.739 112.797 114.554 -0.029 0.000 2.821 121 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 121 T C 1.517 176.034 174.700 -0.304 0.000 1.046 121 T CA 1.042 63.034 62.100 -0.180 0.000 1.139 121 T CB -0.310 68.416 68.868 -0.236 0.000 0.871 121 T HN 0.203 nan 8.240 nan 0.000 0.454 122 F N 1.795 121.744 119.950 -0.002 0.000 2.765 122 F HA 0.373 4.900 4.527 -0.000 0.000 0.302 122 F C 0.798 176.591 175.800 -0.012 0.000 1.111 122 F CA -0.437 57.565 58.000 0.003 0.000 1.359 122 F CB -0.527 38.488 39.000 0.026 0.000 1.097 122 F HN 0.178 nan 8.300 nan 0.000 0.577 123 E N 0.804 121.047 120.200 0.072 0.000 2.389 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.243 123 E C -0.669 175.911 176.600 -0.032 0.000 1.154 123 E CA -0.004 56.399 56.400 0.006 0.000 0.723 123 E CB -1.775 27.923 29.700 -0.002 0.000 1.261 123 E HN 0.363 nan 8.360 nan 0.000 0.390 124 L N 0.777 121.988 121.223 -0.019 0.000 2.276 124 L HA 0.307 4.647 4.340 -0.000 0.000 0.286 124 L C 0.713 177.331 176.870 -0.420 0.000 1.061 124 L CA -0.417 54.355 54.840 -0.113 0.000 0.807 124 L CB 1.607 43.789 42.059 0.205 0.000 1.177 124 L HN 0.002 nan 8.230 nan 0.000 0.429 125 S N 3.814 118.803 115.700 -1.187 0.000 2.513 125 S HA 0.303 4.773 4.470 -0.000 0.000 0.276 125 S C -1.579 172.721 174.600 -0.501 0.000 1.254 125 S CA -1.318 56.309 58.200 -0.955 0.000 1.053 125 S CB 1.263 63.594 63.200 -1.448 0.000 0.958 125 S HN 0.373 nan 8.310 nan 0.000 0.491 126 P HA -0.068 nan 4.420 nan 0.000 0.218 126 P C 1.398 178.709 177.300 0.018 0.000 1.148 126 P CA 1.009 64.110 63.100 0.003 0.000 0.822 126 P CB 0.066 31.748 31.700 -0.029 0.000 0.784 127 S N -1.631 114.004 115.700 -0.108 0.000 2.383 127 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 127 S C 1.529 176.184 174.600 0.091 0.000 1.030 127 S CA 1.072 59.275 58.200 0.003 0.000 1.002 127 S CB -0.994 62.201 63.200 -0.009 0.000 0.829 127 S HN 0.237 nan 8.310 nan 0.000 0.467 128 W N 0.807 121.957 121.300 -0.251 0.000 2.358 128 W HA -0.016 4.644 4.660 0.000 0.000 0.303 128 W C 1.977 178.339 176.519 -0.261 0.000 1.208 128 W CA 0.214 57.337 57.345 -0.370 0.000 1.274 128 W CB -1.567 27.557 29.460 -0.560 0.000 1.138 128 W HN 0.418 nan 8.180 nan 0.000 0.515 129 Y N -0.292 120.069 120.300 0.101 0.000 2.337 129 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 129 Y C 2.461 178.297 175.900 -0.106 0.000 1.123 129 Y CA 0.980 59.029 58.100 -0.085 0.000 1.201 129 Y CB -1.055 37.264 38.460 -0.234 0.000 1.011 129 Y HN -0.200 nan 8.280 nan 0.000 0.545 130 I N -0.027 120.610 120.570 0.112 0.000 2.264 130 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 130 I C 2.396 178.574 176.117 0.102 0.000 1.111 130 I CA 1.630 62.979 61.300 0.082 0.000 1.382 130 I CB -0.200 37.856 38.000 0.094 0.000 1.060 130 I HN 0.160 nan 8.210 nan 0.000 0.418 131 E N 1.349 121.645 120.200 0.159 0.000 2.110 131 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 131 E C 2.081 178.739 176.600 0.096 0.000 0.988 131 E CA 1.559 58.052 56.400 0.155 0.000 0.804 131 E CB -0.116 29.745 29.700 0.269 0.000 0.745 131 E HN 0.436 nan 8.360 nan 0.000 0.458 132 A N 0.175 123.024 122.820 0.048 0.000 1.898 132 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 132 A C 2.246 179.884 177.584 0.090 0.000 1.181 132 A CA 1.245 53.297 52.037 0.025 0.000 0.620 132 A CB -0.616 18.358 19.000 -0.043 0.000 0.819 132 A HN 0.320 nan 8.150 nan 0.000 0.442 133 L N -0.506 120.749 121.223 0.054 0.000 2.093 133 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 133 L C 2.511 179.437 176.870 0.092 0.000 1.085 133 L CA 1.284 56.168 54.840 0.074 0.000 0.755 133 L CB -0.435 41.647 42.059 0.038 0.000 0.904 133 L HN 0.265 nan 8.230 nan 0.000 0.435 134 K N -0.414 120.036 120.400 0.083 0.000 2.057 134 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 134 K C 2.154 178.786 176.600 0.053 0.000 1.049 134 K CA 1.707 58.032 56.287 0.063 0.000 0.931 134 K CB -0.479 32.060 32.500 0.064 0.000 0.714 134 K HN 0.275 nan 8.250 nan 0.000 0.440 135 Y N 1.881 122.172 120.300 -0.015 0.000 2.145 135 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 135 Y C 2.074 177.954 175.900 -0.032 0.000 1.145 135 Y CA 1.393 59.474 58.100 -0.033 0.000 1.148 135 Y CB -0.267 38.168 38.460 -0.042 0.000 0.981 135 Y HN -0.084 nan 8.280 nan 0.000 0.507 136 I N 0.283 120.894 120.570 0.067 0.000 2.226 136 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 136 I C 2.514 178.594 176.117 -0.063 0.000 1.100 136 I CA 1.649 62.964 61.300 0.025 0.000 1.374 136 I CB -0.465 37.633 38.000 0.162 0.000 1.057 136 I HN 0.179 nan 8.210 nan 0.000 0.413 137 K N 0.670 121.055 120.400 -0.025 0.000 2.063 137 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 137 K C 1.736 178.093 176.600 -0.405 0.000 1.048 137 K CA 1.464 57.710 56.287 -0.068 0.000 0.928 137 K CB -0.051 32.459 32.500 0.017 0.000 0.713 137 K HN 0.257 nan 8.250 nan 0.000 0.442 138 N N 0.955 119.457 118.700 -0.330 0.000 2.494 138 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 138 N C 0.428 175.682 175.510 -0.426 0.000 1.076 138 N CA 0.802 53.650 53.050 -0.336 0.000 0.908 138 N CB 0.161 38.503 38.487 -0.242 0.000 0.967 138 N HN 0.375 nan 8.380 nan 0.000 0.449 139 N N -0.806 117.571 118.700 -0.539 0.000 2.381 139 N HA -0.044 4.696 4.740 -0.000 0.000 0.257 139 N C 0.447 175.785 175.510 -0.286 0.000 1.409 139 N CA -0.251 52.545 53.050 -0.424 0.000 0.836 139 N CB -0.899 37.280 38.487 -0.512 0.000 1.384 139 N HN 0.354 nan 8.380 nan 0.000 0.490 140 H N -1.378 117.629 119.070 -0.106 0.000 2.546 140 H HA 0.223 4.779 4.556 -0.000 0.000 0.277 140 H C 1.127 176.437 175.328 -0.029 0.000 1.004 140 H CA 0.778 56.797 56.048 -0.048 0.000 1.231 140 H CB 0.042 29.795 29.762 -0.016 0.000 1.382 140 H HN 0.294 nan 8.280 nan 0.000 0.580 141 G N 1.014 109.921 108.800 0.178 0.000 2.157 141 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 141 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 141 G C 0.103 175.096 174.900 0.155 0.000 0.979 141 G CA 0.262 45.433 45.100 0.119 0.000 0.650 141 G HN 0.315 nan 8.290 nan 0.000 0.529 142 L N 0.795 122.190 121.223 0.286 0.000 2.439 142 L HA 0.728 5.068 4.340 -0.000 0.000 0.259 142 L C 0.693 177.628 176.870 0.107 0.000 1.129 142 L CA -0.441 54.469 54.840 0.116 0.000 0.803 142 L CB 1.492 43.518 42.059 -0.054 0.000 1.161 142 L HN 0.220 nan 8.230 nan 0.000 0.462 143 S N -0.999 114.733 115.700 0.053 0.000 2.627 143 S HA 0.776 5.246 4.470 -0.000 0.000 0.283 143 S C 0.168 174.785 174.600 0.029 0.000 1.127 143 S CA -0.226 58.000 58.200 0.044 0.000 0.863 143 S CB 1.616 64.835 63.200 0.030 0.000 1.121 143 S HN 1.114 nan 8.310 nan 0.000 0.479 144 G N 1.730 110.546 108.800 0.026 0.000 2.614 144 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.303 144 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.303 144 G C 0.114 175.023 174.900 0.015 0.000 1.270 144 G CA 0.791 45.902 45.100 0.018 0.000 0.988 144 G HN 0.771 nan 8.290 nan 0.000 0.551 145 D N -0.048 120.358 120.400 0.011 0.000 2.347 145 D HA 0.060 4.700 4.640 -0.000 0.000 0.215 145 D C 2.621 178.925 176.300 0.007 0.000 0.976 145 D CA 1.022 55.028 54.000 0.009 0.000 0.884 145 D CB 0.118 40.923 40.800 0.010 0.000 0.915 145 D HN 0.183 nan 8.370 nan 0.000 0.526 146 V N 1.573 121.489 119.914 0.004 0.000 2.358 146 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 146 V C 2.627 178.701 176.094 -0.033 0.000 1.047 146 V CA 1.771 64.066 62.300 -0.008 0.000 1.035 146 V CB -0.543 31.275 31.823 -0.008 0.000 0.658 146 V HN 0.156 nan 8.190 nan 0.000 0.452 147 A N -0.161 122.646 122.820 -0.021 0.000 1.933 147 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 147 A C 2.161 179.747 177.584 0.002 0.000 1.175 147 A CA 2.158 54.183 52.037 -0.020 0.000 0.628 147 A CB -0.891 18.159 19.000 0.084 0.000 0.814 147 A HN 0.649 nan 8.150 nan 0.000 0.444 148 N N -0.928 117.778 118.700 0.009 0.000 2.120 148 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 148 N C 1.673 177.174 175.510 -0.014 0.000 1.024 148 N CA 1.155 54.208 53.050 0.004 0.000 0.852 148 N CB -0.079 38.408 38.487 -0.000 0.000 1.003 148 N HN 0.412 nan 8.380 nan 0.000 0.424 149 E N 0.850 121.047 120.200 -0.006 0.000 2.051 149 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 149 E C 1.957 178.597 176.600 0.066 0.000 0.991 149 E CA 0.909 57.320 56.400 0.019 0.000 0.799 149 E CB -0.374 29.368 29.700 0.069 0.000 0.748 149 E HN 0.435 nan 8.360 nan 0.000 0.449 150 A N 2.116 124.953 122.820 0.029 0.000 1.865 150 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 150 A C 1.941 179.580 177.584 0.091 0.000 1.191 150 A CA 1.860 53.916 52.037 0.033 0.000 0.623 150 A CB -0.660 18.211 19.000 -0.214 0.000 0.826 150 A HN 0.179 nan 8.150 nan 0.000 0.444 151 N N -0.267 118.472 118.700 0.064 0.000 2.205 151 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 151 N C 1.665 177.199 175.510 0.039 0.000 1.015 151 N CA 1.830 54.937 53.050 0.095 0.000 0.862 151 N CB -0.838 37.704 38.487 0.092 0.000 0.986 151 N HN 0.547 nan 8.380 nan 0.000 0.429 152 T N 0.014 114.530 114.554 -0.063 0.000 2.821 152 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 152 T C 1.441 176.016 174.700 -0.208 0.000 1.046 152 T CA 0.990 62.974 62.100 -0.194 0.000 1.139 152 T CB -0.273 68.361 68.868 -0.390 0.000 0.871 152 T HN 0.275 nan 8.240 nan 0.000 0.454 153 Y N 0.432 120.781 120.300 0.081 0.000 2.420 153 Y HA 0.286 4.836 4.550 -0.000 0.000 0.292 153 Y C 2.046 178.055 175.900 0.180 0.000 1.119 153 Y CA -0.278 57.891 58.100 0.117 0.000 1.229 153 Y CB -0.447 38.052 38.460 0.064 0.000 1.026 153 Y HN 0.186 nan 8.280 nan 0.000 0.554 154 I N -0.319 120.413 120.570 0.272 0.000 2.439 154 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 154 I C 1.573 177.803 176.117 0.188 0.000 1.139 154 I CA 1.177 62.614 61.300 0.229 0.000 1.438 154 I CB -0.145 37.970 38.000 0.192 0.000 1.085 154 I HN 0.120 nan 8.210 nan 0.000 0.427 155 D N -0.128 120.364 120.400 0.152 0.000 2.224 155 D HA -0.194 4.446 4.640 -0.000 0.000 0.205 155 D C 1.836 178.219 176.300 0.139 0.000 0.965 155 D CA 1.004 55.073 54.000 0.115 0.000 0.852 155 D CB -0.064 40.781 40.800 0.075 0.000 0.947 155 D HN 0.344 nan 8.370 nan 0.000 0.494 156 Y N 1.713 122.054 120.300 0.069 0.000 2.163 156 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 156 Y C 2.245 178.213 175.900 0.112 0.000 1.136 156 Y CA 1.701 59.851 58.100 0.083 0.000 1.147 156 Y CB -0.339 38.191 38.460 0.117 0.000 0.987 156 Y HN -0.059 nan 8.280 nan 0.000 0.509 157 A N 0.587 123.519 122.820 0.187 0.000 1.883 157 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 157 A C 2.315 179.927 177.584 0.046 0.000 1.186 157 A CA 2.073 54.197 52.037 0.144 0.000 0.624 157 A CB -1.244 17.949 19.000 0.322 0.000 0.822 157 A HN 0.576 nan 8.150 nan 0.000 0.444 158 I N 0.160 120.761 120.570 0.051 0.000 2.194 158 I HA -0.313 3.857 4.170 -0.000 0.000 0.246 158 I C 2.183 178.289 176.117 -0.017 0.000 1.093 158 I CA 1.444 62.758 61.300 0.023 0.000 1.355 158 I CB -0.430 37.595 38.000 0.042 0.000 1.046 158 I HN 0.413 nan 8.210 nan 0.000 0.413 159 N N -0.123 118.543 118.700 -0.057 0.000 2.331 159 N HA -0.107 4.633 4.740 -0.000 0.000 0.180 159 N C 1.748 177.176 175.510 -0.136 0.000 1.019 159 N CA 1.357 54.355 53.050 -0.086 0.000 0.881 159 N CB -0.027 38.407 38.487 -0.087 0.000 0.972 159 N HN 0.339 nan 8.380 nan 0.000 0.435 160 T N 1.409 115.835 114.554 -0.213 0.000 2.833 160 T HA 0.013 4.363 4.350 -0.000 0.000 0.269 160 T C 1.819 176.475 174.700 -0.074 0.000 1.054 160 T CA 0.688 62.680 62.100 -0.180 0.000 1.135 160 T CB 0.063 68.794 68.868 -0.228 0.000 0.869 160 T HN 0.169 nan 8.240 nan 0.000 0.466 161 L N 0.386 121.586 121.223 -0.039 0.000 2.592 161 L HA 0.276 4.616 4.340 -0.000 0.000 0.227 161 L C 0.915 177.777 176.870 -0.014 0.000 1.127 161 L CA -0.303 54.528 54.840 -0.014 0.000 0.884 161 L CB -0.330 41.734 42.059 0.010 0.000 1.065 161 L HN 0.092 nan 8.230 nan 0.000 0.457 162 S N 0.000 115.686 115.700 -0.023 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 162 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517