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 2ayv_1_A DATA FIRST_RESID -1 DATA SEQUENCE FQGALKRINK ELNDLSKDPP TNCSAGPVGD DMFHWQATIM GPEDSPYSGG DATA SEQUENCE VFFLNIHFPS DYPFKPPKVN FTTKIYHPNI NSQGAICLDI LKDQWSPALT DATA SEQUENCE ISKVLLSISS LLTDPNPDDP LVPEIAHLYK SDRMRYDQTA REWSQKYA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.905 175.800 0.176 0.000 0.967 -1 F CA 0.000 58.120 58.000 0.200 0.000 1.383 -1 F CB 0.000 39.176 39.000 0.293 0.000 1.145 0 Q N 3.616 123.285 119.800 -0.217 0.000 2.613 0 Q HA 0.500 4.840 4.340 -0.000 0.000 0.228 0 Q C 0.658 176.211 176.000 -0.745 0.000 1.318 0 Q CA 0.443 56.055 55.803 -0.318 0.000 0.907 0 Q CB 0.371 29.034 28.738 -0.125 0.000 1.593 0 Q HN 1.657 nan 8.270 nan 0.000 0.559 1 G N -1.403 106.889 108.800 -0.847 0.000 3.732 1 G HA2 0.229 4.189 3.960 -0.000 0.000 0.220 1 G HA3 0.229 4.189 3.960 -0.000 0.000 0.220 1 G C 1.038 175.664 174.900 -0.457 0.000 0.903 1 G CA 0.581 45.185 45.100 -0.828 0.000 0.896 1 G HN 1.354 nan 8.290 nan 0.000 0.685 2 A N 0.439 123.126 122.820 -0.221 0.000 1.897 2 A HA 0.469 4.789 4.320 -0.000 0.000 0.215 2 A C 2.872 180.419 177.584 -0.062 0.000 1.181 2 A CA 2.704 54.844 52.037 0.172 0.000 0.620 2 A CB -0.696 18.561 19.000 0.429 0.000 0.821 2 A HN 1.472 nan 8.150 nan 0.000 0.443 3 L N -0.510 120.673 121.223 -0.068 0.000 2.056 3 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 3 L C 2.918 179.719 176.870 -0.114 0.000 1.078 3 L CA 3.032 57.782 54.840 -0.150 0.000 0.749 3 L CB -2.345 39.740 42.059 0.044 0.000 0.901 3 L HN 0.675 nan 8.230 nan 0.000 0.433 4 K N 0.274 120.631 120.400 -0.071 0.000 2.103 4 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 4 K C 2.402 178.979 176.600 -0.039 0.000 1.048 4 K CA 1.853 58.111 56.287 -0.048 0.000 0.930 4 K CB -0.743 31.730 32.500 -0.046 0.000 0.716 4 K HN 0.757 nan 8.250 nan 0.000 0.444 5 R N 0.387 120.867 120.500 -0.032 0.000 2.090 5 R HA 0.170 4.510 4.340 -0.000 0.000 0.228 5 R C 2.098 178.366 176.300 -0.053 0.000 1.110 5 R CA 1.422 57.519 56.100 -0.006 0.000 0.973 5 R CB -0.526 29.798 30.300 0.040 0.000 0.869 5 R HN 0.510 nan 8.270 nan 0.000 0.440 6 I N 0.960 121.404 120.570 -0.210 0.000 2.286 6 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 6 I C 1.527 177.588 176.117 -0.094 0.000 1.115 6 I CA 1.177 62.210 61.300 -0.445 0.000 1.392 6 I CB -0.420 37.053 38.000 -0.878 0.000 1.065 6 I HN 0.219 nan 8.210 nan 0.000 0.418 7 N N 0.640 119.306 118.700 -0.056 0.000 2.069 7 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 7 N C 1.994 177.523 175.510 0.033 0.000 1.031 7 N CA 1.277 54.334 53.050 0.011 0.000 0.852 7 N CB -0.435 38.046 38.487 -0.009 0.000 1.018 7 N HN 0.123 nan 8.380 nan 0.000 0.423 8 K N 1.347 121.757 120.400 0.016 0.000 2.063 8 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 8 K C 1.810 178.445 176.600 0.060 0.000 1.048 8 K CA 1.374 57.678 56.287 0.028 0.000 0.928 8 K CB -0.350 32.160 32.500 0.017 0.000 0.713 8 K HN 0.438 nan 8.250 nan 0.000 0.442 9 E N -0.448 119.800 120.200 0.079 0.000 2.152 9 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 9 E C 2.437 179.197 176.600 0.267 0.000 0.983 9 E CA 1.271 57.755 56.400 0.139 0.000 0.818 9 E CB -0.397 29.358 29.700 0.091 0.000 0.758 9 E HN 0.459 nan 8.360 nan 0.000 0.467 10 L N 1.440 122.863 121.223 0.334 0.000 2.017 10 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 10 L C 2.377 179.296 176.870 0.081 0.000 1.073 10 L CA 2.830 57.817 54.840 0.245 0.000 0.745 10 L CB -2.579 39.535 42.059 0.092 0.000 0.894 10 L HN 0.406 nan 8.230 nan 0.000 0.432 11 N N -0.152 118.587 118.700 0.064 0.000 2.223 11 N HA -0.240 4.500 4.740 -0.000 0.000 0.185 11 N C 1.805 177.338 175.510 0.039 0.000 1.016 11 N CA 1.555 54.623 53.050 0.031 0.000 0.863 11 N CB -0.706 37.795 38.487 0.023 0.000 0.983 11 N HN 0.799 nan 8.380 nan 0.000 0.429 12 D N -0.772 119.666 120.400 0.064 0.000 2.240 12 D HA 0.068 4.708 4.640 -0.000 0.000 0.206 12 D C 1.918 178.259 176.300 0.069 0.000 0.963 12 D CA 0.251 54.286 54.000 0.058 0.000 0.863 12 D CB -0.466 40.368 40.800 0.058 0.000 0.973 12 D HN 0.308 nan 8.370 nan 0.000 0.501 13 L N 0.940 122.225 121.223 0.103 0.000 2.456 13 L HA -0.052 4.288 4.340 -0.000 0.000 0.224 13 L C 2.567 179.466 176.870 0.049 0.000 1.148 13 L CA 1.542 56.443 54.840 0.101 0.000 0.825 13 L CB -1.138 41.029 42.059 0.179 0.000 0.937 13 L HN 0.342 nan 8.230 nan 0.000 0.450 14 S N -1.678 114.039 115.700 0.029 0.000 2.412 14 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 14 S C 2.214 176.819 174.600 0.008 0.000 1.048 14 S CA 0.973 59.174 58.200 0.002 0.000 0.954 14 S CB -0.184 63.007 63.200 -0.016 0.000 0.840 14 S HN 0.367 nan 8.310 nan 0.000 0.503 15 K N 0.983 121.392 120.400 0.015 0.000 2.057 15 K HA 0.019 4.339 4.320 -0.000 0.000 0.206 15 K C 0.365 176.975 176.600 0.016 0.000 1.050 15 K CA 1.686 57.981 56.287 0.013 0.000 0.935 15 K CB -0.954 31.555 32.500 0.015 0.000 0.715 15 K HN 0.683 nan 8.250 nan 0.000 0.439 16 D N 0.494 120.908 120.400 0.024 0.000 2.621 16 D HA 0.281 4.921 4.640 -0.000 0.000 0.274 16 D C -2.810 173.509 176.300 0.032 0.000 1.215 16 D CA -1.498 52.517 54.000 0.025 0.000 0.810 16 D CB 1.402 42.216 40.800 0.024 0.000 1.248 16 D HN 0.296 nan 8.370 nan 0.000 0.517 17 P HA 0.243 nan 4.420 nan 0.000 0.271 17 P C -2.608 174.714 177.300 0.036 0.000 1.218 17 P CA -0.996 62.125 63.100 0.036 0.000 0.780 17 P CB 0.031 31.746 31.700 0.024 0.000 0.901 18 P HA 0.133 nan 4.420 nan 0.000 0.271 18 P C -0.243 177.077 177.300 0.033 0.000 1.218 18 P CA 0.063 63.188 63.100 0.041 0.000 0.780 18 P CB 0.039 31.768 31.700 0.048 0.000 0.901 19 T N 3.510 118.083 114.554 0.032 0.000 2.888 19 T HA 0.037 4.387 4.350 -0.000 0.000 0.301 19 T C 0.763 175.483 174.700 0.034 0.000 1.001 19 T CA 0.125 62.243 62.100 0.031 0.000 1.147 19 T CB -0.546 68.341 68.868 0.032 0.000 0.931 19 T HN 0.477 nan 8.240 nan 0.000 0.541 20 N N -0.143 118.576 118.700 0.031 0.000 2.741 20 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 20 N C -0.614 174.910 175.510 0.025 0.000 1.112 20 N CA 0.609 53.680 53.050 0.035 0.000 0.750 20 N CB -1.828 36.692 38.487 0.055 0.000 1.119 20 N HN 0.576 nan 8.380 nan 0.000 0.561 21 C N -0.078 119.231 119.300 0.016 0.000 2.898 21 C HA 0.842 5.301 4.460 -0.000 0.000 0.304 21 C C 0.291 175.284 174.990 0.005 0.000 1.237 21 C CA -0.600 58.422 59.018 0.007 0.000 1.529 21 C CB 2.186 29.938 27.740 0.021 0.000 2.021 21 C HN 0.490 nan 8.230 nan 0.000 0.474 22 S N 0.981 116.679 115.700 -0.004 0.000 2.550 22 S HA 0.942 5.412 4.470 -0.000 0.000 0.270 22 S C -1.175 173.439 174.600 0.024 0.000 1.145 22 S CA -0.033 58.170 58.200 0.005 0.000 0.852 22 S CB 1.839 65.029 63.200 -0.017 0.000 1.119 22 S HN 2.122 nan 8.310 nan 0.000 0.465 23 A N 0.579 123.425 122.820 0.043 0.000 2.605 23 A HA 0.984 5.304 4.320 -0.000 0.000 0.294 23 A C -0.144 177.382 177.584 -0.097 0.000 1.062 23 A CA -0.258 51.834 52.037 0.091 0.000 0.682 23 A CB 0.827 20.016 19.000 0.315 0.000 1.278 23 A HN 2.318 nan 8.150 nan 0.000 0.410 24 G N 0.095 108.718 108.800 -0.294 0.000 2.466 24 G HA2 0.655 4.615 3.960 -0.000 0.000 0.291 24 G HA3 0.655 4.615 3.960 -0.000 0.000 0.291 24 G C -3.600 170.749 174.900 -0.917 0.000 1.460 24 G CA -0.862 43.712 45.100 -0.878 0.000 0.791 24 G HN 0.549 nan 8.290 nan 0.000 0.505 25 P HA 0.303 nan 4.420 nan 0.000 0.268 25 P C -0.277 176.852 177.300 -0.285 0.000 1.208 25 P CA -0.255 62.471 63.100 -0.624 0.000 0.777 25 P CB 1.371 32.829 31.700 -0.405 0.000 0.875 26 V N 2.764 122.578 119.914 -0.165 0.000 2.325 26 V HA 0.703 4.823 4.120 -0.000 0.000 0.280 26 V C 0.184 176.247 176.094 -0.051 0.000 1.016 26 V CA 0.852 63.063 62.300 -0.148 0.000 0.818 26 V CB -0.150 31.532 31.823 -0.236 0.000 1.019 26 V HN 0.952 nan 8.190 nan 0.000 0.434 27 G N 4.392 113.173 108.800 -0.032 0.000 2.545 27 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 27 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 27 G C 0.284 175.202 174.900 0.029 0.000 1.314 27 G CA 0.423 45.528 45.100 0.009 0.000 0.906 27 G HN 1.442 nan 8.290 nan 0.000 0.563 28 D N -0.159 120.273 120.400 0.052 0.000 2.319 28 D HA 0.397 5.037 4.640 -0.000 0.000 0.230 28 D C 0.740 177.110 176.300 0.117 0.000 1.094 28 D CA 1.191 55.231 54.000 0.066 0.000 0.856 28 D CB 0.097 40.929 40.800 0.053 0.000 0.915 28 D HN 0.642 nan 8.370 nan 0.000 0.517 29 D N -0.261 120.233 120.400 0.157 0.000 2.485 29 D HA 0.288 4.928 4.640 -0.000 0.000 0.221 29 D C 1.109 177.615 176.300 0.343 0.000 1.112 29 D CA -0.539 53.614 54.000 0.255 0.000 0.911 29 D CB 0.964 41.928 40.800 0.274 0.000 1.019 29 D HN 0.074 nan 8.370 nan 0.000 0.516 30 M N 2.592 122.406 119.600 0.357 0.000 2.358 30 M HA 0.048 4.528 4.480 -0.000 0.000 0.264 30 M C 0.869 177.422 176.300 0.420 0.000 1.064 30 M CA 1.226 56.730 55.300 0.340 0.000 1.093 30 M CB -0.154 32.555 32.600 0.181 0.000 1.401 30 M HN 0.345 nan 8.290 nan 0.000 0.440 31 F N -2.147 117.993 119.950 0.318 0.000 2.811 31 F HA 0.032 4.559 4.527 -0.000 0.000 0.301 31 F C 0.827 176.965 175.800 0.563 0.000 1.151 31 F CA 0.290 58.499 58.000 0.350 0.000 1.412 31 F CB -0.239 38.913 39.000 0.252 0.000 1.113 31 F HN 0.115 nan 8.300 nan 0.000 0.579 32 H N -0.276 119.162 119.070 0.612 0.000 2.762 32 H HA 0.163 4.719 4.556 -0.000 0.000 0.310 32 H C -1.110 174.589 175.328 0.618 0.000 1.004 32 H CA -0.947 55.395 56.048 0.489 0.000 1.267 32 H CB 0.582 30.527 29.762 0.304 0.000 1.437 32 H HN -0.042 nan 8.280 nan 0.000 0.498 33 W N 2.840 124.260 121.300 0.201 0.000 2.655 33 W HA 0.416 5.076 4.660 -0.000 0.000 0.358 33 W C -0.430 176.053 176.519 -0.060 0.000 1.100 33 W CA -0.618 56.748 57.345 0.035 0.000 1.195 33 W CB 1.264 30.807 29.460 0.138 0.000 1.403 33 W HN 0.570 nan 8.180 nan 0.000 0.589 34 Q N 0.696 120.586 119.800 0.150 0.000 2.433 34 Q HA 0.829 5.169 4.340 -0.000 0.000 0.279 34 Q C -1.015 175.059 176.000 0.124 0.000 1.105 34 Q CA -1.018 54.850 55.803 0.107 0.000 0.815 34 Q CB 2.738 31.505 28.738 0.049 0.000 1.403 34 Q HN 0.472 nan 8.270 nan 0.000 0.435 35 A N 0.619 123.495 122.820 0.093 0.000 2.498 35 A HA 0.811 5.130 4.320 -0.000 0.000 0.298 35 A C -0.949 176.609 177.584 -0.043 0.000 1.075 35 A CA -0.669 51.389 52.037 0.035 0.000 0.714 35 A CB 1.716 20.721 19.000 0.009 0.000 1.299 35 A HN 0.636 nan 8.150 nan 0.000 0.407 36 T N -0.226 114.256 114.554 -0.120 0.000 2.807 36 T HA 0.738 5.088 4.350 -0.000 0.000 0.279 36 T C -0.524 174.077 174.700 -0.165 0.000 0.993 36 T CA -0.288 61.632 62.100 -0.300 0.000 0.970 36 T CB 0.672 69.305 68.868 -0.393 0.000 0.950 36 T HN 0.453 nan 8.240 nan 0.000 0.441 37 I N 3.148 123.647 120.570 -0.118 0.000 2.436 37 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 37 I C 0.091 176.288 176.117 0.134 0.000 1.010 37 I CA -1.074 60.234 61.300 0.014 0.000 1.098 37 I CB 2.087 40.102 38.000 0.024 0.000 1.266 37 I HN 0.485 nan 8.210 nan 0.000 0.434 38 M N 4.256 123.922 119.600 0.110 0.000 2.185 38 M HA 0.279 4.759 4.480 -0.000 0.000 0.357 38 M C 0.789 177.252 176.300 0.273 0.000 1.260 38 M CA -0.271 55.127 55.300 0.163 0.000 1.124 38 M CB 1.068 33.721 32.600 0.087 0.000 1.600 38 M HN 0.711 nan 8.290 nan 0.000 0.467 39 G N 4.401 113.470 108.800 0.449 0.000 2.265 39 G HA2 0.188 4.148 3.960 -0.000 0.000 0.240 39 G HA3 0.188 4.148 3.960 -0.000 0.000 0.240 39 G C -2.706 172.362 174.900 0.280 0.000 1.270 39 G CA -0.819 44.564 45.100 0.471 0.000 0.901 39 G HN 0.352 nan 8.290 nan 0.000 0.507 40 P HA 0.165 nan 4.420 nan 0.000 0.268 40 P C 0.991 178.392 177.300 0.169 0.000 1.205 40 P CA -0.356 62.847 63.100 0.173 0.000 0.771 40 P CB 0.979 32.774 31.700 0.158 0.000 0.858 41 E N 0.609 120.883 120.200 0.123 0.000 2.110 41 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 41 E C 0.811 177.466 176.600 0.092 0.000 0.988 41 E CA 1.763 58.222 56.400 0.099 0.000 0.804 41 E CB -1.045 28.699 29.700 0.073 0.000 0.745 41 E HN 0.728 nan 8.360 nan 0.000 0.458 42 D N 0.484 120.941 120.400 0.095 0.000 3.038 42 D HA 0.105 4.745 4.640 -0.000 0.000 0.243 42 D C -0.134 176.235 176.300 0.115 0.000 1.245 42 D CA 0.084 54.136 54.000 0.088 0.000 0.871 42 D CB -0.467 40.380 40.800 0.079 0.000 1.089 42 D HN 0.208 nan 8.370 nan 0.000 0.464 43 S N -1.332 114.442 115.700 0.124 0.000 2.565 43 S HA 0.473 4.943 4.470 -0.000 0.000 0.269 43 S C -2.656 171.966 174.600 0.036 0.000 1.153 43 S CA -1.082 57.209 58.200 0.152 0.000 0.835 43 S CB 2.102 65.493 63.200 0.318 0.000 1.122 43 S HN -0.120 nan 8.310 nan 0.000 0.462 44 P HA 0.070 nan 4.420 nan 0.000 0.242 44 P C 0.185 177.265 177.300 -0.367 0.000 1.197 44 P CA 0.663 63.570 63.100 -0.321 0.000 0.765 44 P CB -0.444 30.942 31.700 -0.523 0.000 0.936 45 Y N -0.757 119.643 120.300 0.166 0.000 2.466 45 Y HA 0.183 4.733 4.550 -0.000 0.000 0.272 45 Y C 1.569 177.646 175.900 0.294 0.000 1.169 45 Y CA -0.337 57.938 58.100 0.292 0.000 1.285 45 Y CB -0.595 38.015 38.460 0.249 0.000 1.078 45 Y HN -0.129 nan 8.280 nan 0.000 0.523 46 S N 0.537 116.392 115.700 0.259 0.000 2.702 46 S HA 0.201 4.670 4.470 -0.000 0.000 0.314 46 S C 1.496 176.198 174.600 0.170 0.000 1.244 46 S CA 1.201 59.516 58.200 0.192 0.000 1.058 46 S CB -0.262 63.005 63.200 0.111 0.000 0.783 46 S HN 0.935 nan 8.310 nan 0.000 0.503 47 G N 3.316 112.208 108.800 0.153 0.000 2.234 47 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 47 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 47 G C 0.546 175.487 174.900 0.069 0.000 0.987 47 G CA 0.229 45.385 45.100 0.093 0.000 0.625 47 G HN 1.331 nan 8.290 nan 0.000 0.532 48 G N -0.799 108.076 108.800 0.125 0.000 2.527 48 G HA2 0.572 4.532 3.960 -0.000 0.000 0.248 48 G HA3 0.572 4.532 3.960 -0.000 0.000 0.248 48 G C -0.331 174.414 174.900 -0.258 0.000 1.231 48 G CA 0.368 45.415 45.100 -0.089 0.000 0.838 48 G HN 1.053 nan 8.290 nan 0.000 0.570 49 V N 1.855 121.455 119.914 -0.523 0.000 2.409 49 V HA 0.390 4.510 4.120 -0.000 0.000 0.290 49 V C -0.997 174.764 176.094 -0.555 0.000 1.017 49 V CA -0.560 61.509 62.300 -0.385 0.000 0.841 49 V CB 0.835 32.528 31.823 -0.217 0.000 1.003 49 V HN 0.545 nan 8.190 nan 0.000 0.426 50 F N 4.431 124.335 119.950 -0.077 0.000 2.436 50 F HA 0.664 5.191 4.527 -0.000 0.000 0.340 50 F C -0.110 175.545 175.800 -0.242 0.000 1.113 50 F CA -0.657 57.359 58.000 0.028 0.000 1.022 50 F CB 1.320 40.465 39.000 0.242 0.000 1.128 50 F HN 0.283 nan 8.300 nan 0.000 0.466 51 F N 3.363 123.403 119.950 0.151 0.000 2.399 51 F HA 0.657 5.184 4.527 -0.000 0.000 0.334 51 F C -0.469 175.285 175.800 -0.077 0.000 1.097 51 F CA -0.745 57.271 58.000 0.027 0.000 1.076 51 F CB 1.221 40.243 39.000 0.038 0.000 1.162 51 F HN 0.122 nan 8.300 nan 0.000 0.495 52 L N 2.254 123.494 121.223 0.029 0.000 2.370 52 L HA 0.425 4.765 4.340 -0.000 0.000 0.266 52 L C -0.724 176.165 176.870 0.031 0.000 1.002 52 L CA -0.681 54.095 54.840 -0.107 0.000 0.818 52 L CB 2.010 43.867 42.059 -0.336 0.000 1.325 52 L HN 0.481 nan 8.230 nan 0.000 0.418 53 N N 1.625 120.351 118.700 0.043 0.000 2.421 53 N HA 0.729 5.469 4.740 -0.000 0.000 0.285 53 N C -1.448 174.104 175.510 0.071 0.000 1.027 53 N CA -0.257 52.865 53.050 0.119 0.000 0.918 53 N CB 1.008 39.582 38.487 0.146 0.000 1.152 53 N HN 0.491 nan 8.380 nan 0.000 0.485 54 I N 1.942 122.591 120.570 0.131 0.000 2.498 54 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 54 I C -1.059 175.095 176.117 0.062 0.000 1.032 54 I CA -0.879 60.394 61.300 -0.046 0.000 1.073 54 I CB 1.739 39.614 38.000 -0.208 0.000 1.251 54 I HN 0.592 nan 8.210 nan 0.000 0.426 55 H N 6.266 125.196 119.070 -0.232 0.000 2.800 55 H HA 0.481 5.037 4.556 -0.000 0.000 0.322 55 H C -1.488 173.658 175.328 -0.303 0.000 0.979 55 H CA -0.826 55.135 56.048 -0.145 0.000 1.277 55 H CB 0.803 30.508 29.762 -0.094 0.000 1.484 55 H HN 0.258 nan 8.280 nan 0.000 0.512 56 F N 7.015 126.719 119.950 -0.410 0.000 2.456 56 F HA 0.255 4.782 4.527 -0.000 0.000 0.358 56 F C -1.627 173.901 175.800 -0.454 0.000 1.095 56 F CA -1.805 55.873 58.000 -0.535 0.000 1.216 56 F CB 0.576 39.153 39.000 -0.705 0.000 1.125 56 F HN 0.488 nan 8.300 nan 0.000 0.549 57 P HA 0.019 nan 4.420 nan 0.000 0.272 57 P C 0.434 177.883 177.300 0.247 0.000 1.223 57 P CA -0.103 62.970 63.100 -0.044 0.000 0.784 57 P CB 0.898 32.607 31.700 0.015 0.000 0.923 58 S N 0.393 116.199 115.700 0.175 0.000 2.402 58 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 58 S C 0.969 175.792 174.600 0.371 0.000 1.030 58 S CA 1.437 59.771 58.200 0.224 0.000 1.003 58 S CB -0.943 62.295 63.200 0.064 0.000 0.813 58 S HN 0.424 nan 8.310 nan 0.000 0.477 59 D N 0.003 120.592 120.400 0.314 0.000 2.336 59 D HA 0.150 4.790 4.640 -0.000 0.000 0.229 59 D C 0.066 176.584 176.300 0.364 0.000 1.061 59 D CA -0.061 54.154 54.000 0.359 0.000 0.875 59 D CB -0.439 40.508 40.800 0.244 0.000 0.904 59 D HN 0.526 nan 8.370 nan 0.000 0.525 60 Y N 2.616 123.054 120.300 0.230 0.000 2.702 60 Y HA 0.018 4.568 4.550 -0.000 0.000 0.336 60 Y C -1.433 174.496 175.900 0.048 0.000 1.235 60 Y CA -1.239 56.930 58.100 0.114 0.000 1.492 60 Y CB 0.942 39.471 38.460 0.114 0.000 1.308 60 Y HN -0.079 nan 8.280 nan 0.000 0.589 61 P HA 0.015 nan 4.420 nan 0.000 0.257 61 P C 0.511 177.543 177.300 -0.446 0.000 1.325 61 P CA 0.572 62.960 63.100 -1.186 0.000 0.850 61 P CB -0.153 30.913 31.700 -1.056 0.000 1.324 62 F N 0.682 120.580 119.950 -0.086 0.000 2.407 62 F HA 0.088 4.615 4.527 -0.000 0.000 0.299 62 F C 1.341 177.222 175.800 0.135 0.000 1.097 62 F CA 0.860 58.871 58.000 0.018 0.000 1.422 62 F CB -0.341 38.579 39.000 -0.134 0.000 1.067 62 F HN -0.170 nan 8.300 nan 0.000 0.539 63 K N 0.984 121.471 120.400 0.146 0.000 2.259 63 K HA 0.317 4.636 4.320 -0.000 0.000 0.249 63 K C -2.591 173.687 176.600 -0.537 0.000 0.942 63 K CA -2.142 54.087 56.287 -0.097 0.000 0.816 63 K CB 1.859 34.348 32.500 -0.019 0.000 1.155 63 K HN -0.271 nan 8.250 nan 0.000 0.428 64 P HA 0.115 nan 4.420 nan 0.000 0.272 64 P C -2.613 174.247 177.300 -0.733 0.000 1.230 64 P CA -1.342 60.756 63.100 -1.670 0.000 0.788 64 P CB -0.192 30.780 31.700 -1.214 0.000 0.949 65 P HA 0.047 nan 4.420 nan 0.000 0.269 65 P C -0.383 176.646 177.300 -0.452 0.000 1.215 65 P CA 0.083 62.799 63.100 -0.641 0.000 0.780 65 P CB 0.259 31.435 31.700 -0.874 0.000 0.898 66 K N 1.243 121.425 120.400 -0.363 0.000 2.262 66 K HA 0.383 4.703 4.320 -0.000 0.000 0.282 66 K C -0.086 176.401 176.600 -0.188 0.000 1.066 66 K CA -0.667 55.498 56.287 -0.203 0.000 0.901 66 K CB 0.747 33.194 32.500 -0.089 0.000 1.089 66 K HN 0.287 nan 8.250 nan 0.000 0.476 67 V N 3.243 123.068 119.914 -0.149 0.000 2.448 67 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 67 V C -0.629 175.444 176.094 -0.035 0.000 1.025 67 V CA -1.055 61.174 62.300 -0.118 0.000 0.859 67 V CB 1.699 33.441 31.823 -0.136 0.000 0.988 67 V HN 0.796 nan 8.190 nan 0.000 0.431 68 N N 2.621 121.315 118.700 -0.009 0.000 2.295 68 N HA 0.603 5.343 4.740 -0.000 0.000 0.293 68 N C -0.915 174.641 175.510 0.077 0.000 1.040 68 N CA -0.501 52.591 53.050 0.070 0.000 0.840 68 N CB 1.554 40.078 38.487 0.063 0.000 1.468 68 N HN 0.471 nan 8.380 nan 0.000 0.478 69 F N 0.669 120.633 119.950 0.023 0.000 2.578 69 F HA 0.033 4.560 4.527 -0.000 0.000 0.381 69 F C 2.125 177.986 175.800 0.101 0.000 1.069 69 F CA 0.332 58.375 58.000 0.072 0.000 1.231 69 F CB 0.600 39.632 39.000 0.053 0.000 1.086 69 F HN 0.576 nan 8.300 nan 0.000 0.564 70 T N -2.047 112.660 114.554 0.256 0.000 3.040 70 T HA 0.042 4.392 4.350 -0.000 0.000 0.252 70 T C 0.782 175.636 174.700 0.256 0.000 1.064 70 T CA 0.136 62.362 62.100 0.210 0.000 1.110 70 T CB -0.325 68.632 68.868 0.149 0.000 0.921 70 T HN 0.401 nan 8.240 nan 0.000 0.480 71 T N 3.094 117.885 114.554 0.396 0.000 2.814 71 T HA 0.285 4.635 4.350 -0.000 0.000 0.297 71 T C -0.059 174.899 174.700 0.429 0.000 0.956 71 T CA -0.493 61.868 62.100 0.435 0.000 1.123 71 T CB 1.260 70.475 68.868 0.579 0.000 0.902 71 T HN 0.314 nan 8.240 nan 0.000 0.528 72 K N 3.209 123.754 120.400 0.242 0.000 2.436 72 K HA 0.417 4.737 4.320 -0.000 0.000 0.275 72 K C -0.575 176.246 176.600 0.370 0.000 0.999 72 K CA -0.087 56.263 56.287 0.105 0.000 0.980 72 K CB 0.344 32.586 32.500 -0.431 0.000 0.919 72 K HN 0.600 nan 8.250 nan 0.000 0.484 73 I N 3.552 124.387 120.570 0.442 0.000 2.785 73 I HA 0.134 4.304 4.170 -0.000 0.000 0.293 73 I C -2.008 174.405 176.117 0.493 0.000 1.446 73 I CA -0.900 60.712 61.300 0.521 0.000 1.028 73 I CB 1.418 39.430 38.000 0.019 0.000 1.349 73 I HN 0.711 nan 8.210 nan 0.000 0.438 74 Y N 7.558 128.040 120.300 0.303 0.000 2.491 74 Y HA 0.536 5.086 4.550 -0.000 0.000 0.334 74 Y C -0.960 175.037 175.900 0.162 0.000 0.969 74 Y CA 0.040 58.037 58.100 -0.171 0.000 1.241 74 Y CB 0.125 38.111 38.460 -0.790 0.000 1.105 74 Y HN 0.486 nan 8.280 nan 0.000 0.503 75 H N 7.604 126.542 119.070 -0.220 0.000 3.086 75 H HA 0.242 4.798 4.556 -0.000 0.000 0.353 75 H C -2.543 172.629 175.328 -0.260 0.000 1.134 75 H CA -1.846 54.143 56.048 -0.099 0.000 1.248 75 H CB 3.031 32.668 29.762 -0.208 0.000 1.878 75 H HN 0.334 nan 8.280 nan 0.000 0.527 76 P HA -0.035 nan 4.420 nan 0.000 0.223 76 P C 0.046 177.294 177.300 -0.086 0.000 1.151 76 P CA 0.974 63.918 63.100 -0.260 0.000 0.787 76 P CB 0.471 31.927 31.700 -0.408 0.000 0.788 77 N N -0.673 118.106 118.700 0.132 0.000 2.235 77 N HA 0.222 4.962 4.740 -0.000 0.000 0.209 77 N C 0.007 175.481 175.510 -0.060 0.000 1.122 77 N CA 0.009 53.078 53.050 0.032 0.000 0.845 77 N CB 0.124 38.640 38.487 0.048 0.000 1.004 77 N HN 0.181 nan 8.380 nan 0.000 0.499 78 I N 0.633 121.155 120.570 -0.081 0.000 2.534 78 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 78 I C -0.868 175.194 176.117 -0.091 0.000 1.077 78 I CA -1.177 60.023 61.300 -0.167 0.000 1.051 78 I CB 1.690 39.435 38.000 -0.425 0.000 1.234 78 I HN 0.029 nan 8.210 nan 0.000 0.425 79 N N 2.710 121.383 118.700 -0.045 0.000 2.671 79 N HA 0.329 5.069 4.740 -0.000 0.000 0.303 79 N C 0.544 176.074 175.510 0.034 0.000 1.277 79 N CA -0.840 52.208 53.050 -0.003 0.000 0.933 79 N CB 0.643 39.129 38.487 -0.000 0.000 1.190 79 N HN 0.379 nan 8.380 nan 0.000 0.600 80 S N -0.887 114.845 115.700 0.054 0.000 2.407 80 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 80 S C 1.193 175.823 174.600 0.050 0.000 1.036 80 S CA 1.399 59.637 58.200 0.062 0.000 1.013 80 S CB -0.420 62.812 63.200 0.053 0.000 0.820 80 S HN 0.623 nan 8.310 nan 0.000 0.476 81 Q N -0.637 119.190 119.800 0.044 0.000 2.360 81 Q HA 0.257 4.597 4.340 -0.000 0.000 0.202 81 Q C 1.317 177.358 176.000 0.068 0.000 0.915 81 Q CA 0.305 56.135 55.803 0.045 0.000 0.943 81 Q CB 0.397 29.154 28.738 0.031 0.000 1.064 81 Q HN 0.612 nan 8.270 nan 0.000 0.511 82 G N 0.800 109.651 108.800 0.084 0.000 2.162 82 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 82 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 82 G C 0.274 175.251 174.900 0.129 0.000 0.976 82 G CA 0.090 45.277 45.100 0.144 0.000 0.655 82 G HN 0.525 nan 8.290 nan 0.000 0.533 83 A N -0.299 122.557 122.820 0.060 0.000 2.462 83 A HA 0.630 4.950 4.320 -0.000 0.000 0.243 83 A C 0.405 178.000 177.584 0.018 0.000 1.076 83 A CA 0.384 52.443 52.037 0.037 0.000 0.773 83 A CB 0.241 19.249 19.000 0.013 0.000 1.010 83 A HN 0.882 nan 8.150 nan 0.000 0.493 84 I N 2.100 122.683 120.570 0.022 0.000 2.355 84 I HA 0.192 4.362 4.170 -0.000 0.000 0.288 84 I C -0.093 176.010 176.117 -0.023 0.000 0.999 84 I CA -0.306 60.989 61.300 -0.009 0.000 1.163 84 I CB 1.564 39.593 38.000 0.047 0.000 1.316 84 I HN 0.644 nan 8.210 nan 0.000 0.454 85 C N 8.466 127.742 119.300 -0.040 0.000 2.345 85 C HA 0.569 5.029 4.460 -0.000 0.000 0.349 85 C C -0.334 174.640 174.990 -0.026 0.000 1.130 85 C CA -0.214 58.786 59.018 -0.029 0.000 1.574 85 C CB -1.197 26.524 27.740 -0.031 0.000 2.108 85 C HN 0.627 nan 8.230 nan 0.000 0.516 86 L N 6.368 127.584 121.223 -0.012 0.000 2.438 86 L HA 0.495 4.835 4.340 -0.000 0.000 0.270 86 L C 0.693 177.575 176.870 0.020 0.000 0.972 86 L CA 0.273 55.113 54.840 -0.000 0.000 0.831 86 L CB 1.475 43.536 42.059 0.004 0.000 1.273 86 L HN 0.559 nan 8.230 nan 0.000 0.405 87 D N 3.323 123.737 120.400 0.024 0.000 2.123 87 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 87 D C 1.839 178.183 176.300 0.073 0.000 0.992 87 D CA 2.409 56.431 54.000 0.037 0.000 0.833 87 D CB 0.056 40.872 40.800 0.026 0.000 0.954 87 D HN 0.749 nan 8.370 nan 0.000 0.455 88 I N -1.962 118.663 120.570 0.091 0.000 3.001 88 I HA -0.055 4.115 4.170 -0.000 0.000 0.268 88 I C 1.750 178.021 176.117 0.258 0.000 1.267 88 I CA 0.697 62.098 61.300 0.169 0.000 1.472 88 I CB -0.286 37.803 38.000 0.149 0.000 1.089 88 I HN -0.130 nan 8.210 nan 0.000 0.468 89 L N 0.376 121.677 121.223 0.130 0.000 2.599 89 L HA 0.185 4.524 4.340 -0.000 0.000 0.230 89 L C 1.458 178.343 176.870 0.025 0.000 1.141 89 L CA 0.570 55.438 54.840 0.047 0.000 0.877 89 L CB -0.303 41.745 42.059 -0.019 0.000 1.009 89 L HN 0.308 nan 8.230 nan 0.000 0.447 90 K N -0.510 119.937 120.400 0.078 0.000 3.224 90 K HA 0.110 4.430 4.320 -0.000 0.000 0.302 90 K C 0.911 177.573 176.600 0.103 0.000 0.977 90 K CA -0.117 56.205 56.287 0.057 0.000 1.343 90 K CB -0.145 32.373 32.500 0.030 0.000 3.431 90 K HN -0.111 nan 8.250 nan 0.000 1.096 91 D N 1.295 121.740 120.400 0.075 0.000 2.309 91 D HA -0.190 4.450 4.640 -0.000 0.000 0.212 91 D C 0.974 177.327 176.300 0.089 0.000 0.968 91 D CA 1.257 55.302 54.000 0.075 0.000 0.882 91 D CB 0.059 40.885 40.800 0.043 0.000 0.918 91 D HN 0.305 nan 8.370 nan 0.000 0.503 92 Q N -0.643 119.216 119.800 0.099 0.000 2.247 92 Q HA 0.044 4.384 4.340 -0.000 0.000 0.204 92 Q C 0.239 176.298 176.000 0.098 0.000 0.872 92 Q CA -0.573 55.272 55.803 0.071 0.000 0.951 92 Q CB 0.311 29.076 28.738 0.045 0.000 1.099 92 Q HN 0.400 nan 8.270 nan 0.000 0.501 93 W N 1.616 122.910 121.300 -0.009 0.000 2.231 93 W HA 0.089 4.749 4.660 -0.000 0.000 0.341 93 W C -0.303 176.205 176.519 -0.019 0.000 1.298 93 W CA 1.079 58.417 57.345 -0.012 0.000 1.266 93 W CB 0.881 30.338 29.460 -0.005 0.000 1.172 93 W HN -0.073 nan 8.180 nan 0.000 0.568 94 S N 5.796 120.838 115.700 -1.097 0.000 2.549 94 S HA 0.426 4.896 4.470 -0.000 0.000 0.280 94 S C -1.831 171.926 174.600 -1.406 0.000 1.109 94 S CA -1.491 56.181 58.200 -0.881 0.000 0.905 94 S CB 2.152 65.054 63.200 -0.495 0.000 1.081 94 S HN 0.293 nan 8.310 nan 0.000 0.477 95 P HA 0.051 nan 4.420 nan 0.000 0.223 95 P C 0.949 177.944 177.300 -0.509 0.000 1.144 95 P CA 1.046 63.808 63.100 -0.564 0.000 0.783 95 P CB -0.020 31.437 31.700 -0.405 0.000 0.771 96 A N -1.290 121.259 122.820 -0.452 0.000 2.167 96 A HA 0.028 4.348 4.320 -0.000 0.000 0.214 96 A C 1.121 178.512 177.584 -0.321 0.000 1.151 96 A CA 0.383 52.234 52.037 -0.310 0.000 0.735 96 A CB -0.981 17.883 19.000 -0.226 0.000 0.802 96 A HN 0.134 nan 8.150 nan 0.000 0.467 97 L N 0.148 121.054 121.223 -0.528 0.000 2.475 97 L HA 0.389 4.729 4.340 -0.000 0.000 0.253 97 L C 0.841 177.614 176.870 -0.161 0.000 1.198 97 L CA -0.055 54.546 54.840 -0.397 0.000 0.814 97 L CB 0.841 42.567 42.059 -0.555 0.000 1.134 97 L HN 0.367 nan 8.230 nan 0.000 0.478 98 T N -2.874 111.705 114.554 0.041 0.000 2.865 98 T HA 0.335 4.685 4.350 -0.000 0.000 0.294 98 T C 0.472 175.319 174.700 0.244 0.000 1.119 98 T CA -0.699 61.507 62.100 0.177 0.000 1.007 98 T CB 1.541 70.469 68.868 0.101 0.000 1.225 98 T HN 0.390 nan 8.240 nan 0.000 0.515 99 I N 1.210 121.925 120.570 0.241 0.000 2.394 99 I HA -0.031 4.139 4.170 -0.000 0.000 0.251 99 I C 2.599 178.799 176.117 0.139 0.000 1.136 99 I CA 1.740 63.143 61.300 0.171 0.000 1.425 99 I CB -0.466 37.597 38.000 0.105 0.000 1.079 99 I HN 0.847 nan 8.210 nan 0.000 0.425 100 S N 0.451 116.236 115.700 0.141 0.000 2.359 100 S HA -0.294 4.176 4.470 -0.000 0.000 0.223 100 S C 2.164 176.812 174.600 0.081 0.000 1.039 100 S CA 1.918 60.183 58.200 0.107 0.000 1.042 100 S CB -0.297 62.961 63.200 0.096 0.000 0.915 100 S HN 0.506 nan 8.310 nan 0.000 0.439 101 K N 0.216 120.663 120.400 0.079 0.000 2.063 101 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 101 K C 2.090 178.735 176.600 0.075 0.000 1.048 101 K CA 1.518 57.842 56.287 0.061 0.000 0.928 101 K CB -0.494 32.029 32.500 0.039 0.000 0.713 101 K HN 0.263 nan 8.250 nan 0.000 0.442 102 V N 2.016 121.996 119.914 0.109 0.000 2.287 102 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 102 V C 2.241 178.364 176.094 0.048 0.000 1.053 102 V CA 1.699 64.058 62.300 0.097 0.000 1.027 102 V CB -0.447 31.442 31.823 0.110 0.000 0.646 102 V HN 0.283 nan 8.190 nan 0.000 0.447 103 L N -0.949 120.300 121.223 0.043 0.000 2.046 103 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 103 L C 2.401 179.286 176.870 0.024 0.000 1.077 103 L CA 1.453 56.306 54.840 0.021 0.000 0.747 103 L CB -0.524 41.555 42.059 0.032 0.000 0.896 103 L HN 0.304 nan 8.230 nan 0.000 0.432 104 L N -0.961 120.284 121.223 0.036 0.000 2.056 104 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 104 L C 2.715 179.603 176.870 0.029 0.000 1.078 104 L CA 1.111 55.971 54.840 0.033 0.000 0.749 104 L CB -0.473 41.607 42.059 0.035 0.000 0.901 104 L HN 0.199 nan 8.230 nan 0.000 0.433 105 S N 0.140 115.859 115.700 0.030 0.000 2.382 105 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 105 S C 1.945 176.553 174.600 0.013 0.000 1.027 105 S CA 1.268 59.483 58.200 0.025 0.000 0.991 105 S CB -0.333 62.888 63.200 0.034 0.000 0.823 105 S HN 0.297 nan 8.310 nan 0.000 0.469 106 I N 1.172 121.749 120.570 0.012 0.000 2.179 106 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 106 I C 2.734 178.844 176.117 -0.012 0.000 1.088 106 I CA 1.172 62.473 61.300 0.002 0.000 1.357 106 I CB -0.457 37.556 38.000 0.021 0.000 1.051 106 I HN 0.296 nan 8.210 nan 0.000 0.409 107 S N 0.232 115.936 115.700 0.007 0.000 2.370 107 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 107 S C 2.244 176.860 174.600 0.026 0.000 1.033 107 S CA 2.110 60.320 58.200 0.016 0.000 1.011 107 S CB -0.218 63.003 63.200 0.035 0.000 0.852 107 S HN 0.411 nan 8.310 nan 0.000 0.457 108 S N 1.368 117.086 115.700 0.029 0.000 2.383 108 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 108 S C 1.694 176.319 174.600 0.043 0.000 1.030 108 S CA 1.282 59.506 58.200 0.039 0.000 1.002 108 S CB -0.585 62.635 63.200 0.032 0.000 0.829 108 S HN 0.478 nan 8.310 nan 0.000 0.467 109 L N 1.919 123.150 121.223 0.013 0.000 2.079 109 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 109 L C 1.929 178.865 176.870 0.110 0.000 1.081 109 L CA 1.534 56.383 54.840 0.015 0.000 0.752 109 L CB -0.554 41.458 42.059 -0.079 0.000 0.896 109 L HN 0.296 nan 8.230 nan 0.000 0.433 110 L N -1.572 119.645 121.223 -0.010 0.000 2.046 110 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 110 L C 2.323 179.363 176.870 0.283 0.000 1.077 110 L CA 1.769 56.617 54.840 0.013 0.000 0.747 110 L CB -1.254 40.664 42.059 -0.234 0.000 0.896 110 L HN 0.271 nan 8.230 nan 0.000 0.432 111 T N -1.355 113.318 114.554 0.198 0.000 2.737 111 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 111 T C 0.511 175.324 174.700 0.188 0.000 1.038 111 T CA 1.040 63.262 62.100 0.203 0.000 1.144 111 T CB -0.033 68.916 68.868 0.136 0.000 0.866 111 T HN 0.231 nan 8.240 nan 0.000 0.434 112 D N 1.750 122.229 120.400 0.133 0.000 2.404 112 D HA 0.320 4.960 4.640 -0.000 0.000 0.267 112 D C -2.731 173.567 176.300 -0.003 0.000 1.194 112 D CA -1.458 52.587 54.000 0.076 0.000 0.910 112 D CB 1.633 42.466 40.800 0.055 0.000 1.090 112 D HN 0.159 nan 8.370 nan 0.000 0.511 113 P HA 0.085 nan 4.420 nan 0.000 0.271 113 P C -0.524 176.565 177.300 -0.352 0.000 1.233 113 P CA -0.099 62.796 63.100 -0.342 0.000 0.789 113 P CB 0.727 31.838 31.700 -0.982 0.000 0.951 114 N N 1.837 120.385 118.700 -0.254 0.000 2.816 114 N HA 0.167 4.907 4.740 -0.000 0.000 0.236 114 N C -1.735 173.629 175.510 -0.243 0.000 1.076 114 N CA -1.272 51.657 53.050 -0.203 0.000 0.902 114 N CB 0.780 39.209 38.487 -0.097 0.000 1.149 114 N HN 0.379 nan 8.380 nan 0.000 0.506 115 P HA -0.114 nan 4.420 nan 0.000 0.223 115 P C -0.008 177.213 177.300 -0.132 0.000 1.151 115 P CA 1.127 64.061 63.100 -0.276 0.000 0.787 115 P CB 0.459 32.025 31.700 -0.223 0.000 0.788 116 D N -0.567 119.775 120.400 -0.097 0.000 2.347 116 D HA -0.032 4.608 4.640 -0.000 0.000 0.213 116 D C 0.295 176.565 176.300 -0.050 0.000 0.985 116 D CA 0.882 54.850 54.000 -0.055 0.000 0.879 116 D CB -0.085 40.692 40.800 -0.037 0.000 0.919 116 D HN 0.159 nan 8.370 nan 0.000 0.526 117 D N 0.832 121.194 120.400 -0.064 0.000 2.634 117 D HA 0.181 4.821 4.640 -0.000 0.000 0.318 117 D C -2.618 173.648 176.300 -0.056 0.000 1.226 117 D CA -2.008 51.963 54.000 -0.049 0.000 0.899 117 D CB 1.042 41.819 40.800 -0.038 0.000 1.025 117 D HN -0.031 nan 8.370 nan 0.000 0.501 118 P HA 0.243 nan 4.420 nan 0.000 0.284 118 P C 0.750 178.021 177.300 -0.050 0.000 1.258 118 P CA -0.529 62.529 63.100 -0.070 0.000 0.824 118 P CB 1.780 33.436 31.700 -0.074 0.000 1.038 119 L N 0.541 121.733 121.223 -0.052 0.000 2.513 119 L HA 0.168 4.508 4.340 -0.000 0.000 0.222 119 L C 0.202 177.048 176.870 -0.041 0.000 1.096 119 L CA 0.389 55.205 54.840 -0.040 0.000 0.857 119 L CB 0.357 42.394 42.059 -0.037 0.000 1.026 119 L HN 0.102 nan 8.230 nan 0.000 0.469 120 V N -0.400 119.477 119.914 -0.062 0.000 2.380 120 V HA 0.223 4.343 4.120 -0.000 0.000 0.272 120 V C -1.753 174.303 176.094 -0.064 0.000 1.011 120 V CA -1.000 61.262 62.300 -0.063 0.000 0.826 120 V CB 1.173 32.938 31.823 -0.097 0.000 1.040 120 V HN -0.092 nan 8.190 nan 0.000 0.441 121 P HA -0.232 nan 4.420 nan 0.000 0.217 121 P C 1.690 178.997 177.300 0.013 0.000 1.158 121 P CA 1.460 64.551 63.100 -0.015 0.000 0.887 121 P CB 0.535 32.228 31.700 -0.012 0.000 0.792 122 E N -0.315 119.894 120.200 0.014 0.000 2.077 122 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 122 E C 1.876 178.516 176.600 0.066 0.000 0.989 122 E CA 1.253 57.688 56.400 0.058 0.000 0.800 122 E CB -1.039 28.698 29.700 0.062 0.000 0.746 122 E HN 0.164 nan 8.360 nan 0.000 0.452 123 I N 0.435 120.980 120.570 -0.042 0.000 2.202 123 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 123 I C 2.470 178.530 176.117 -0.094 0.000 1.091 123 I CA 0.959 62.177 61.300 -0.137 0.000 1.368 123 I CB -0.600 37.130 38.000 -0.449 0.000 1.058 123 I HN 0.208 nan 8.210 nan 0.000 0.410 124 A N 0.586 123.344 122.820 -0.103 0.000 1.892 124 A HA -0.340 3.980 4.320 -0.000 0.000 0.218 124 A C 2.229 179.819 177.584 0.009 0.000 1.188 124 A CA 2.494 54.476 52.037 -0.091 0.000 0.631 124 A CB -1.141 17.811 19.000 -0.080 0.000 0.822 124 A HN 0.583 nan 8.150 nan 0.000 0.447 125 H N -0.566 118.489 119.070 -0.026 0.000 2.321 125 H HA 0.024 4.580 4.556 -0.000 0.000 0.300 125 H C 1.757 177.094 175.328 0.015 0.000 1.087 125 H CA 1.857 57.904 56.048 -0.002 0.000 1.319 125 H CB -0.294 29.468 29.762 0.000 0.000 1.379 125 H HN 0.345 nan 8.280 nan 0.000 0.501 126 L N -0.704 120.505 121.223 -0.025 0.000 2.083 126 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 126 L C 2.160 178.991 176.870 -0.065 0.000 1.083 126 L CA 1.481 56.297 54.840 -0.040 0.000 0.752 126 L CB -0.532 41.606 42.059 0.132 0.000 0.899 126 L HN 0.364 nan 8.230 nan 0.000 0.433 127 Y N 0.615 120.789 120.300 -0.211 0.000 2.165 127 Y HA -0.345 4.205 4.550 -0.000 0.000 0.286 127 Y C 2.709 178.458 175.900 -0.252 0.000 1.155 127 Y CA 2.023 59.904 58.100 -0.364 0.000 1.164 127 Y CB -0.047 38.047 38.460 -0.610 0.000 0.978 127 Y HN -0.135 nan 8.280 nan 0.000 0.513 128 K N -0.880 119.470 120.400 -0.083 0.000 2.167 128 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 128 K C 2.289 178.773 176.600 -0.194 0.000 1.052 128 K CA 1.071 57.294 56.287 -0.106 0.000 0.956 128 K CB -0.313 32.163 32.500 -0.039 0.000 0.735 128 K HN 0.654 nan 8.250 nan 0.000 0.451 129 S N -0.661 114.870 115.700 -0.281 0.000 2.514 129 S HA 0.098 4.568 4.470 -0.000 0.000 0.223 129 S C 0.345 174.838 174.600 -0.178 0.000 1.046 129 S CA 0.358 58.402 58.200 -0.260 0.000 0.914 129 S CB 0.340 63.271 63.200 -0.449 0.000 0.807 129 S HN 0.275 nan 8.310 nan 0.000 0.497 130 D N 0.679 120.979 120.400 -0.167 0.000 2.586 130 D HA 0.314 4.954 4.640 -0.000 0.000 0.254 130 D C 0.531 176.779 176.300 -0.087 0.000 1.248 130 D CA -0.322 53.618 54.000 -0.100 0.000 0.843 130 D CB 0.711 41.479 40.800 -0.054 0.000 1.332 130 D HN 0.148 nan 8.370 nan 0.000 0.523 131 R N 1.553 121.963 120.500 -0.150 0.000 2.152 131 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 131 R C 1.440 177.731 176.300 -0.015 0.000 1.117 131 R CA 0.998 56.987 56.100 -0.186 0.000 0.981 131 R CB 0.207 30.292 30.300 -0.357 0.000 0.870 131 R HN 0.287 nan 8.270 nan 0.000 0.451 132 M N -0.296 119.281 119.600 -0.039 0.000 2.349 132 M HA -0.020 4.460 4.480 -0.000 0.000 0.266 132 M C 2.650 178.927 176.300 -0.038 0.000 1.076 132 M CA 1.545 56.823 55.300 -0.036 0.000 1.126 132 M CB -1.195 31.378 32.600 -0.045 0.000 1.392 132 M HN 0.185 nan 8.290 nan 0.000 0.440 133 R N -0.034 120.457 120.500 -0.015 0.000 2.080 133 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 133 R C 2.123 178.414 176.300 -0.014 0.000 1.137 133 R CA 2.172 58.264 56.100 -0.015 0.000 0.943 133 R CB -2.389 27.918 30.300 0.011 0.000 0.846 133 R HN 0.587 nan 8.270 nan 0.000 0.431 134 Y N 1.610 121.898 120.300 -0.020 0.000 2.114 134 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 134 Y C 2.079 177.986 175.900 0.011 0.000 1.165 134 Y CA 2.243 60.393 58.100 0.085 0.000 1.148 134 Y CB -0.686 37.832 38.460 0.097 0.000 0.972 134 Y HN 0.437 nan 8.280 nan 0.000 0.504 135 D N -0.476 119.657 120.400 -0.446 0.000 2.123 135 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 135 D C 2.182 178.240 176.300 -0.403 0.000 0.992 135 D CA 1.619 55.309 54.000 -0.517 0.000 0.833 135 D CB -0.239 40.464 40.800 -0.162 0.000 0.954 135 D HN 0.458 nan 8.370 nan 0.000 0.455 136 Q N -0.269 119.374 119.800 -0.261 0.000 2.050 136 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 136 Q C 1.957 177.809 176.000 -0.248 0.000 0.980 136 Q CA 2.031 57.715 55.803 -0.199 0.000 0.840 136 Q CB -0.665 27.996 28.738 -0.128 0.000 0.898 136 Q HN 0.219 nan 8.270 nan 0.000 0.424 137 T N 0.445 114.779 114.554 -0.366 0.000 2.708 137 T HA -0.141 4.208 4.350 -0.000 0.000 0.266 137 T C 1.768 176.124 174.700 -0.573 0.000 1.037 137 T CA 1.472 63.234 62.100 -0.564 0.000 1.146 137 T CB -0.718 67.518 68.868 -1.053 0.000 0.865 137 T HN 0.465 nan 8.240 nan 0.000 0.435 138 A N 2.002 124.482 122.820 -0.567 0.000 1.908 138 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 138 A C 2.397 179.859 177.584 -0.204 0.000 1.181 138 A CA 1.610 53.422 52.037 -0.376 0.000 0.627 138 A CB -0.570 17.967 19.000 -0.771 0.000 0.818 138 A HN 0.432 nan 8.150 nan 0.000 0.445 139 R N -0.451 119.905 120.500 -0.241 0.000 2.083 139 R HA -0.174 4.165 4.340 -0.000 0.000 0.237 139 R C 2.200 178.514 176.300 0.023 0.000 1.137 139 R CA 1.758 57.802 56.100 -0.094 0.000 0.951 139 R CB -0.441 29.794 30.300 -0.108 0.000 0.851 139 R HN 0.700 nan 8.270 nan 0.000 0.434 140 E N -0.527 119.690 120.200 0.028 0.000 2.058 140 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 140 E C 1.827 178.574 176.600 0.245 0.000 0.997 140 E CA 1.271 57.737 56.400 0.109 0.000 0.801 140 E CB -0.114 29.666 29.700 0.132 0.000 0.746 140 E HN 0.377 nan 8.360 nan 0.000 0.450 141 W N 1.070 122.407 121.300 0.062 0.000 2.381 141 W HA -0.085 4.575 4.660 -0.000 0.000 0.301 141 W C 2.678 179.390 176.519 0.322 0.000 1.205 141 W CA 0.912 58.431 57.345 0.290 0.000 1.285 141 W CB -0.888 28.811 29.460 0.399 0.000 1.133 141 W HN -0.039 nan 8.180 nan 0.000 0.521 142 S N -0.090 115.913 115.700 0.506 0.000 2.374 142 S HA -0.306 4.164 4.470 -0.000 0.000 0.227 142 S C 1.722 176.430 174.600 0.179 0.000 1.037 142 S CA 1.907 60.352 58.200 0.409 0.000 1.024 142 S CB -0.582 62.856 63.200 0.396 0.000 0.861 142 S HN 0.272 nan 8.310 nan 0.000 0.456 143 Q N 1.578 121.445 119.800 0.111 0.000 2.079 143 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 143 Q C 2.285 178.247 176.000 -0.064 0.000 0.974 143 Q CA 2.243 58.055 55.803 0.016 0.000 0.840 143 Q CB -0.624 28.116 28.738 0.002 0.000 0.898 143 Q HN 0.555 nan 8.270 nan 0.000 0.430 144 K N -0.780 119.527 120.400 -0.155 0.000 2.031 144 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 144 K C 1.805 178.129 176.600 -0.460 0.000 1.049 144 K CA 1.736 57.764 56.287 -0.432 0.000 0.939 144 K CB -0.873 31.138 32.500 -0.816 0.000 0.717 144 K HN 0.507 nan 8.250 nan 0.000 0.438 145 Y N -0.730 119.580 120.300 0.017 0.000 2.507 145 Y HA 0.558 5.108 4.550 -0.000 0.000 0.263 145 Y C 1.385 177.304 175.900 0.031 0.000 1.093 145 Y CA -0.422 57.694 58.100 0.027 0.000 1.285 145 Y CB 0.359 38.850 38.460 0.052 0.000 1.115 145 Y HN 0.363 nan 8.280 nan 0.000 0.533 146 A N 0.000 122.876 122.820 0.093 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 51.945 52.037 -0.153 0.000 0.836 146 A CB 0.000 18.607 19.000 -0.655 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486