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 3d87_1_A DATA FIRST_RESID 1 DATA SEQUENCE RAVPGGSSPA WTQCQQLSQK LCTLAWSAHP LVGHMDLREE XXXXXXXDVP DATA SEQUENCE HIQCGDGCDP QGLRDNSQFC LQRIHQGLIF YEKLLGSDIF TGEPSLLPDS DATA SEQUENCE PVGQLHASLL GLSQLLQPEG HHWETQQIPS LSPSQPWQRL LLRFKILRSL DATA SEQUENCE QAFVAVAARV FAHGAATL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.325 176.300 0.041 0.000 0.893 1 R CA 0.000 56.125 56.100 0.041 0.000 0.921 1 R CB 0.000 30.335 30.300 0.058 0.000 0.687 2 A N 0.718 123.564 122.820 0.043 0.000 2.304 2 A HA 0.563 4.884 4.320 0.002 0.000 0.301 2 A C 0.043 177.666 177.584 0.065 0.000 1.132 2 A CA -0.528 51.534 52.037 0.042 0.000 0.819 2 A CB 0.670 19.692 19.000 0.036 0.000 1.094 2 A HN 0.752 nan 8.150 nan 0.000 0.492 3 V N 1.069 121.021 119.914 0.063 0.000 2.540 3 V HA 0.314 4.436 4.120 0.002 0.000 0.297 3 V C -1.998 174.161 176.094 0.108 0.000 1.024 3 V CA -1.385 60.976 62.300 0.102 0.000 1.105 3 V CB -0.812 31.048 31.823 0.062 0.000 0.938 3 V HN 0.783 nan 8.190 nan 0.000 0.482 4 P HA 0.450 nan 4.420 nan 0.000 0.272 4 P C 0.356 177.713 177.300 0.096 0.000 1.239 4 P CA 0.632 63.797 63.100 0.108 0.000 0.807 4 P CB 0.177 31.946 31.700 0.116 0.000 0.951 5 G N -2.924 105.922 108.800 0.076 0.000 2.682 5 G HA2 0.641 4.602 3.960 0.002 0.000 0.303 5 G HA3 0.641 4.602 3.960 0.002 0.000 0.303 5 G C -0.464 174.470 174.900 0.058 0.000 1.341 5 G CA 0.218 45.361 45.100 0.071 0.000 0.784 5 G HN 0.858 nan 8.290 nan 0.000 0.497 6 G N -0.835 107.997 108.800 0.054 0.000 2.456 6 G HA2 0.142 4.104 3.960 0.002 0.000 0.204 6 G HA3 0.142 4.104 3.960 0.002 0.000 0.204 6 G C 0.296 175.216 174.900 0.034 0.000 1.193 6 G CA 0.310 45.435 45.100 0.041 0.000 1.220 6 G HN 1.724 nan 8.290 nan 0.000 0.565 7 S N 1.025 116.733 115.700 0.013 0.000 2.887 7 S HA 0.378 4.849 4.470 0.002 0.000 0.337 7 S C 0.605 175.185 174.600 -0.033 0.000 1.209 7 S CA 0.937 59.129 58.200 -0.013 0.000 1.186 7 S CB 0.539 63.718 63.200 -0.034 0.000 0.925 7 S HN 0.980 nan 8.310 nan 0.000 0.522 8 S N 4.565 120.256 115.700 -0.015 0.000 2.499 8 S HA 0.378 4.849 4.470 0.002 0.000 0.275 8 S C -1.305 173.180 174.600 -0.192 0.000 1.257 8 S CA -1.274 56.910 58.200 -0.028 0.000 1.050 8 S CB 0.257 63.526 63.200 0.115 0.000 0.937 8 S HN 0.516 nan 8.310 nan 0.000 0.490 9 P HA 0.396 nan 4.420 nan 0.000 0.293 9 P C -1.169 175.804 177.300 -0.544 0.000 1.304 9 P CA -0.728 62.063 63.100 -0.515 0.000 0.767 9 P CB 0.498 31.854 31.700 -0.573 0.000 1.247 10 A N -0.517 122.091 122.820 -0.352 0.000 3.091 10 A HA 0.163 4.484 4.320 0.002 0.000 0.264 10 A C 1.140 178.653 177.584 -0.117 0.000 1.673 10 A CA -0.668 51.262 52.037 -0.179 0.000 1.362 10 A CB -1.819 17.108 19.000 -0.122 0.000 1.137 10 A HN 0.557 nan 8.150 nan 0.000 0.617 11 W N 0.719 122.029 121.300 0.017 0.000 2.262 11 W HA -0.362 4.298 4.660 0.000 0.000 0.331 11 W C 2.324 178.849 176.519 0.009 0.000 1.315 11 W CA 2.252 59.632 57.345 0.057 0.000 1.302 11 W CB -0.738 28.761 29.460 0.065 0.000 1.128 11 W HN 0.557 nan 8.180 nan 0.000 0.482 12 T N -0.531 114.170 114.554 0.245 0.000 2.674 12 T HA -0.284 4.067 4.350 0.002 0.000 0.265 12 T C 1.643 176.367 174.700 0.040 0.000 1.039 12 T CA 1.472 63.646 62.100 0.123 0.000 1.150 12 T CB -0.657 68.264 68.868 0.089 0.000 0.864 12 T HN 0.194 nan 8.240 nan 0.000 0.427 13 Q N 0.071 119.865 119.800 -0.011 0.000 2.061 13 Q HA -0.116 4.225 4.340 0.002 0.000 0.204 13 Q C 2.746 178.663 176.000 -0.137 0.000 0.984 13 Q CA 1.372 57.133 55.803 -0.070 0.000 0.846 13 Q CB -0.639 28.042 28.738 -0.095 0.000 0.902 13 Q HN 0.555 nan 8.270 nan 0.000 0.421 14 C N 0.347 119.513 119.300 -0.224 0.000 2.453 14 C HA -0.103 4.359 4.460 0.002 0.000 0.277 14 C C 2.737 177.521 174.990 -0.343 0.000 1.262 14 C CA 0.581 59.289 59.018 -0.517 0.000 1.718 14 C CB -0.747 26.429 27.740 -0.940 0.000 2.031 14 C HN 0.525 nan 8.230 nan 0.000 0.480 15 Q N 1.454 121.241 119.800 -0.022 0.000 2.029 15 Q HA -0.248 4.093 4.340 0.002 0.000 0.209 15 Q C 2.387 178.417 176.000 0.050 0.000 0.999 15 Q CA 2.570 58.449 55.803 0.127 0.000 0.857 15 Q CB -0.771 28.070 28.738 0.172 0.000 0.926 15 Q HN 0.885 nan 8.270 nan 0.000 0.415 16 Q N -0.872 118.937 119.800 0.015 0.000 2.079 16 Q HA -0.126 4.215 4.340 0.002 0.000 0.200 16 Q C 2.301 178.291 176.000 -0.016 0.000 0.974 16 Q CA 1.378 57.185 55.803 0.007 0.000 0.840 16 Q CB -0.547 28.191 28.738 0.000 0.000 0.898 16 Q HN 0.399 nan 8.270 nan 0.000 0.430 17 L N 1.522 122.705 121.223 -0.067 0.000 2.056 17 L HA -0.166 4.176 4.340 0.002 0.000 0.207 17 L C 2.564 179.400 176.870 -0.057 0.000 1.078 17 L CA 1.575 56.366 54.840 -0.081 0.000 0.749 17 L CB -0.214 41.761 42.059 -0.140 0.000 0.901 17 L HN 0.366 nan 8.230 nan 0.000 0.433 18 S N -0.965 114.697 115.700 -0.063 0.000 2.338 18 S HA -0.300 4.171 4.470 0.002 0.000 0.218 18 S C 1.744 176.385 174.600 0.068 0.000 1.032 18 S CA 1.203 59.426 58.200 0.039 0.000 0.999 18 S CB -0.580 62.738 63.200 0.197 0.000 0.905 18 S HN 0.354 nan 8.310 nan 0.000 0.439 19 Q N 2.052 121.896 119.800 0.073 0.000 2.142 19 Q HA -0.278 4.063 4.340 0.002 0.000 0.213 19 Q C 2.107 178.146 176.000 0.065 0.000 1.004 19 Q CA 2.272 58.119 55.803 0.072 0.000 0.883 19 Q CB -0.349 28.424 28.738 0.059 0.000 0.939 19 Q HN 0.661 nan 8.270 nan 0.000 0.413 20 K N -0.254 120.174 120.400 0.046 0.000 2.103 20 K HA -0.186 4.135 4.320 0.002 0.000 0.207 20 K C 2.011 178.649 176.600 0.063 0.000 1.048 20 K CA 1.443 57.758 56.287 0.047 0.000 0.930 20 K CB -0.236 32.280 32.500 0.027 0.000 0.716 20 K HN 0.353 nan 8.250 nan 0.000 0.444 21 L N 0.988 122.246 121.223 0.058 0.000 2.012 21 L HA -0.265 4.077 4.340 0.002 0.000 0.210 21 L C 2.687 179.617 176.870 0.099 0.000 1.073 21 L CA 1.441 56.318 54.840 0.062 0.000 0.748 21 L CB -0.437 41.653 42.059 0.051 0.000 0.891 21 L HN 0.401 nan 8.230 nan 0.000 0.431 22 C N -1.033 118.345 119.300 0.130 0.000 2.419 22 C HA -0.133 4.328 4.460 0.002 0.000 0.283 22 C C 2.757 177.933 174.990 0.311 0.000 1.373 22 C CA 1.143 60.295 59.018 0.224 0.000 1.781 22 C CB -1.265 26.596 27.740 0.202 0.000 1.886 22 C HN 0.575 nan 8.230 nan 0.000 0.520 23 T N 1.534 116.205 114.554 0.194 0.000 2.668 23 T HA -0.064 4.287 4.350 0.002 0.000 0.258 23 T C 1.670 176.496 174.700 0.210 0.000 1.051 23 T CA 0.975 63.186 62.100 0.185 0.000 1.155 23 T CB -0.404 68.529 68.868 0.108 0.000 0.864 23 T HN 0.235 nan 8.240 nan 0.000 0.413 24 L N 1.353 122.663 121.223 0.146 0.000 2.129 24 L HA -0.012 4.329 4.340 0.002 0.000 0.212 24 L C 2.571 179.522 176.870 0.134 0.000 1.087 24 L CA 1.334 56.248 54.840 0.125 0.000 0.757 24 L CB -0.757 41.350 42.059 0.080 0.000 0.896 24 L HN 0.312 nan 8.230 nan 0.000 0.434 25 A N -2.871 120.020 122.820 0.119 0.000 2.238 25 A HA -0.077 4.244 4.320 0.002 0.000 0.208 25 A C 1.154 178.707 177.584 -0.051 0.000 1.177 25 A CA 0.047 52.089 52.037 0.008 0.000 0.804 25 A CB -0.789 18.148 19.000 -0.105 0.000 0.823 25 A HN 0.555 nan 8.150 nan 0.000 0.482 26 W N -0.142 121.241 121.300 0.139 0.000 3.015 26 W HA 0.269 4.930 4.660 0.002 0.000 0.429 26 W C 1.520 178.182 176.519 0.238 0.000 0.976 26 W CA 0.014 57.472 57.345 0.188 0.000 2.086 26 W CB 0.066 29.589 29.460 0.105 0.000 1.125 26 W HN 0.230 nan 8.180 nan 0.000 0.721 27 S N 1.523 117.430 115.700 0.345 0.000 2.414 27 S HA -0.011 4.461 4.470 0.002 0.000 0.225 27 S C 1.103 175.876 174.600 0.289 0.000 1.041 27 S CA 1.681 60.052 58.200 0.285 0.000 1.114 27 S CB -0.867 62.480 63.200 0.244 0.000 1.064 27 S HN 0.506 nan 8.310 nan 0.000 0.420 28 A N 0.496 123.491 122.820 0.292 0.000 2.435 28 A HA -0.044 4.277 4.320 0.002 0.000 0.686 28 A C -0.300 177.277 177.584 -0.012 0.000 0.138 28 A CA 0.096 52.147 52.037 0.024 0.000 0.024 28 A CB -1.202 17.803 19.000 0.009 0.000 3.974 28 A HN 0.699 nan 8.150 nan 0.000 0.548 29 H N 5.000 123.804 119.070 -0.443 0.000 2.547 29 H HA 0.518 5.075 4.556 0.002 0.000 0.342 29 H C -1.727 173.424 175.328 -0.295 0.000 1.048 29 H CA -1.360 54.470 56.048 -0.364 0.000 1.204 29 H CB 1.747 31.137 29.762 -0.620 0.000 1.493 29 H HN 0.335 nan 8.280 nan 0.000 0.511 30 P HA -0.237 nan 4.420 nan 0.000 0.219 30 P C 1.707 179.065 177.300 0.097 0.000 1.161 30 P CA 1.261 64.345 63.100 -0.028 0.000 0.909 30 P CB 0.537 32.170 31.700 -0.111 0.000 0.793 31 L N -1.514 119.917 121.223 0.347 0.000 2.179 31 L HA -0.067 4.274 4.340 0.002 0.000 0.208 31 L C 2.620 179.458 176.870 -0.053 0.000 1.096 31 L CA 1.135 56.066 54.840 0.150 0.000 0.779 31 L CB -0.802 41.376 42.059 0.197 0.000 0.922 31 L HN -0.122 nan 8.230 nan 0.000 0.443 32 V N -0.527 119.251 119.914 -0.226 0.000 2.346 32 V HA 0.132 4.253 4.120 0.002 0.000 0.244 32 V C 1.483 177.421 176.094 -0.260 0.000 1.037 32 V CA 1.043 63.115 62.300 -0.379 0.000 1.029 32 V CB -1.179 30.125 31.823 -0.866 0.000 0.663 32 V HN 0.624 nan 8.190 nan 0.000 0.454 33 G N -0.631 108.009 108.800 -0.267 0.000 2.593 33 G HA2 -0.285 3.676 3.960 0.002 0.000 0.237 33 G HA3 -0.285 3.676 3.960 0.002 0.000 0.237 33 G C -0.442 174.298 174.900 -0.267 0.000 1.312 33 G CA 0.254 45.249 45.100 -0.174 0.000 0.896 33 G HN 0.629 nan 8.290 nan 0.000 0.574 34 H N 0.554 119.636 119.070 0.019 0.000 2.690 34 H HA 0.457 5.014 4.556 0.002 0.000 0.289 34 H C 1.086 176.450 175.328 0.061 0.000 1.089 34 H CA -0.838 55.247 56.048 0.062 0.000 1.299 34 H CB 0.502 30.341 29.762 0.128 0.000 1.405 34 H HN 0.414 nan 8.280 nan 0.000 0.463 35 M N 3.423 123.136 119.600 0.188 0.000 2.290 35 M HA -0.056 4.425 4.480 0.002 0.000 0.356 35 M C -0.524 175.867 176.300 0.153 0.000 1.448 35 M CA 1.061 56.455 55.300 0.155 0.000 0.993 35 M CB -0.095 32.612 32.600 0.178 0.000 1.934 35 M HN 0.636 nan 8.290 nan 0.000 0.461 36 D N 4.804 125.270 120.400 0.111 0.000 2.780 36 D HA 0.585 5.226 4.640 0.002 0.000 0.242 36 D C 0.673 177.020 176.300 0.078 0.000 1.135 36 D CA -0.468 53.588 54.000 0.094 0.000 0.859 36 D CB 2.948 43.798 40.800 0.083 0.000 1.530 36 D HN 0.584 nan 8.370 nan 0.000 0.493 37 L N -0.229 121.038 121.223 0.072 0.000 1.433 37 L HA -0.079 4.262 4.340 0.002 0.000 0.146 37 L C 0.421 177.327 176.870 0.060 0.000 1.334 37 L CA 0.330 55.213 54.840 0.072 0.000 1.267 37 L CB -0.212 41.886 42.059 0.065 0.000 2.547 37 L HN 0.562 nan 8.230 nan 0.000 0.476 38 R N 2.549 123.080 120.500 0.051 0.000 2.526 38 R HA 0.352 4.693 4.340 0.002 0.000 0.319 38 R C 0.245 176.570 176.300 0.042 0.000 0.888 38 R CA 1.548 57.673 56.100 0.042 0.000 1.127 38 R CB -1.621 28.701 30.300 0.037 0.000 0.888 38 R HN 0.539 nan 8.270 nan 0.000 0.410 39 E N 0.755 120.977 120.200 0.036 0.000 2.351 39 E HA 0.637 4.988 4.350 0.002 0.000 0.255 39 E C 0.918 177.535 176.600 0.028 0.000 1.188 39 E CA 1.066 57.486 56.400 0.034 0.000 0.940 39 E CB -0.189 29.526 29.700 0.025 0.000 1.094 39 E HN 2.434 nan 8.360 nan 0.000 0.474 49 V N 0.894 120.490 119.914 -0.530 0.000 3.036 49 V HA 0.711 4.832 4.120 0.002 0.000 0.280 49 V C -2.632 172.934 176.094 -0.880 0.000 1.497 49 V CA -1.163 60.628 62.300 -0.848 0.000 0.982 49 V CB 2.457 33.934 31.823 -0.578 0.000 1.171 49 V HN 0.458 nan 8.190 nan 0.000 0.444 50 P HA 0.523 nan 4.420 nan 0.000 0.274 50 P C -1.437 175.482 177.300 -0.635 0.000 1.246 50 P CA -0.117 62.614 63.100 -0.615 0.000 0.795 50 P CB 0.292 31.706 31.700 -0.475 0.000 1.006 51 H N 0.102 119.174 119.070 0.004 0.000 2.974 51 H HA 0.314 4.871 4.556 0.002 0.000 0.366 51 H C -0.441 175.013 175.328 0.211 0.000 1.155 51 H CA -0.500 55.633 56.048 0.142 0.000 1.186 51 H CB 1.364 31.176 29.762 0.083 0.000 1.799 51 H HN 0.230 nan 8.280 nan 0.000 0.541 52 I N 3.017 123.841 120.570 0.424 0.000 2.347 52 I HA 0.137 4.309 4.170 0.002 0.000 0.294 52 I C 0.491 176.726 176.117 0.197 0.000 1.090 52 I CA -0.095 61.367 61.300 0.271 0.000 1.314 52 I CB -0.011 38.091 38.000 0.171 0.000 1.423 52 I HN 0.335 nan 8.210 nan 0.000 0.503 53 Q N 3.051 122.959 119.800 0.180 0.000 2.171 53 Q HA 0.246 4.587 4.340 0.002 0.000 0.217 53 Q C 1.037 177.087 176.000 0.083 0.000 0.995 53 Q CA -0.719 55.155 55.803 0.118 0.000 0.979 53 Q CB 1.616 30.423 28.738 0.115 0.000 1.152 53 Q HN 0.729 nan 8.270 nan 0.000 0.525 54 C N 0.413 119.741 119.300 0.047 0.000 2.359 54 C HA -0.152 4.309 4.460 0.002 0.000 0.277 54 C C 2.234 177.233 174.990 0.015 0.000 1.192 54 C CA 1.798 60.830 59.018 0.023 0.000 1.759 54 C CB -1.110 26.636 27.740 0.009 0.000 2.038 54 C HN 1.050 nan 8.230 nan 0.000 0.448 55 G N -0.870 107.933 108.800 0.004 0.000 2.956 55 G HA2 -0.029 3.933 3.960 0.002 0.000 0.207 55 G HA3 -0.029 3.933 3.960 0.002 0.000 0.207 55 G C 0.743 175.596 174.900 -0.078 0.000 1.162 55 G CA 0.437 45.509 45.100 -0.047 0.000 0.796 55 G HN 0.617 nan 8.290 nan 0.000 0.527 56 D N 0.453 120.884 120.400 0.051 0.000 2.328 56 D HA 0.144 4.785 4.640 0.002 0.000 0.226 56 D C 2.012 178.433 176.300 0.201 0.000 1.066 56 D CA 0.662 54.787 54.000 0.209 0.000 0.861 56 D CB -0.065 40.944 40.800 0.347 0.000 0.912 56 D HN 0.302 nan 8.370 nan 0.000 0.521 57 G N 0.680 109.522 108.800 0.070 0.000 2.168 57 G HA2 -0.385 3.576 3.960 0.002 0.000 0.257 57 G HA3 -0.385 3.576 3.960 0.002 0.000 0.257 57 G C 1.181 176.134 174.900 0.089 0.000 0.997 57 G CA 0.640 45.784 45.100 0.074 0.000 0.708 57 G HN 0.476 nan 8.290 nan 0.000 0.520 58 C N 1.026 120.370 119.300 0.075 0.000 2.626 58 C HA 0.297 4.758 4.460 0.002 0.000 0.266 58 C C 1.126 176.120 174.990 0.007 0.000 1.317 58 C CA -0.660 58.381 59.018 0.038 0.000 1.716 58 C CB -0.959 26.785 27.740 0.007 0.000 1.819 58 C HN 0.702 nan 8.230 nan 0.000 0.578 59 D N 2.482 122.885 120.400 0.005 0.000 2.389 59 D HA 0.081 4.722 4.640 0.002 0.000 0.247 59 D C -1.836 174.448 176.300 -0.026 0.000 1.128 59 D CA -1.102 52.883 54.000 -0.026 0.000 0.884 59 D CB 0.834 41.622 40.800 -0.020 0.000 1.194 59 D HN 0.041 nan 8.370 nan 0.000 0.441 60 P HA -0.281 nan 4.420 nan 0.000 0.222 60 P C 1.463 178.778 177.300 0.025 0.000 1.157 60 P CA 1.548 64.582 63.100 -0.109 0.000 0.905 60 P CB 0.158 31.669 31.700 -0.316 0.000 0.792 61 Q N -1.101 118.696 119.800 -0.005 0.000 2.050 61 Q HA -0.074 4.268 4.340 0.002 0.000 0.202 61 Q C 2.463 178.477 176.000 0.024 0.000 0.980 61 Q CA 2.195 58.005 55.803 0.012 0.000 0.840 61 Q CB -1.405 27.331 28.738 -0.004 0.000 0.898 61 Q HN 0.326 nan 8.270 nan 0.000 0.424 62 G N 0.536 109.349 108.800 0.021 0.000 2.394 62 G HA2 -0.174 3.788 3.960 0.002 0.000 0.215 62 G HA3 -0.174 3.788 3.960 0.002 0.000 0.215 62 G C 1.561 176.494 174.900 0.054 0.000 1.165 62 G CA 0.176 45.294 45.100 0.030 0.000 0.784 62 G HN 0.263 nan 8.290 nan 0.000 0.535 63 L N 0.116 121.380 121.223 0.068 0.000 2.137 63 L HA -0.167 4.174 4.340 0.002 0.000 0.213 63 L C 2.954 179.866 176.870 0.069 0.000 1.085 63 L CA 1.700 56.595 54.840 0.092 0.000 0.760 63 L CB -0.254 41.883 42.059 0.129 0.000 0.893 63 L HN 0.313 nan 8.230 nan 0.000 0.434 64 R N -0.346 120.187 120.500 0.054 0.000 2.075 64 R HA -0.140 4.201 4.340 0.002 0.000 0.226 64 R C 1.971 178.291 176.300 0.034 0.000 1.114 64 R CA 1.305 57.420 56.100 0.027 0.000 0.972 64 R CB -0.113 30.202 30.300 0.026 0.000 0.869 64 R HN 0.240 nan 8.270 nan 0.000 0.437 65 D N 0.117 120.539 120.400 0.037 0.000 2.088 65 D HA -0.104 4.537 4.640 0.002 0.000 0.191 65 D C 0.290 176.621 176.300 0.050 0.000 0.992 65 D CA 1.320 55.341 54.000 0.035 0.000 0.831 65 D CB 0.065 40.881 40.800 0.027 0.000 0.973 65 D HN 0.198 nan 8.370 nan 0.000 0.447 66 N N -3.291 115.449 118.700 0.066 0.000 3.344 66 N HA 0.254 4.996 4.740 0.002 0.000 0.296 66 N C -0.794 174.788 175.510 0.120 0.000 1.571 66 N CA 0.166 53.271 53.050 0.092 0.000 0.844 66 N CB 1.469 40.010 38.487 0.090 0.000 1.718 66 N HN -0.107 nan 8.380 nan 0.000 0.589 67 S N -1.395 114.396 115.700 0.151 0.000 2.436 67 S HA -0.017 4.454 4.470 0.002 0.000 0.207 67 S C 0.794 175.497 174.600 0.173 0.000 0.847 67 S CA -0.153 58.153 58.200 0.176 0.000 1.623 67 S CB -0.338 62.999 63.200 0.229 0.000 1.267 67 S HN 0.462 nan 8.310 nan 0.000 0.591 68 Q N 1.771 121.667 119.800 0.160 0.000 2.049 68 Q HA 0.190 4.531 4.340 0.002 0.000 0.198 68 Q C 1.517 177.594 176.000 0.127 0.000 0.971 68 Q CA 1.997 57.873 55.803 0.122 0.000 0.833 68 Q CB -0.677 28.125 28.738 0.108 0.000 0.896 68 Q HN 0.585 nan 8.270 nan 0.000 0.434 69 F N 0.189 120.173 119.950 0.057 0.000 2.095 69 F HA -0.276 4.252 4.527 0.002 0.000 0.298 69 F C 2.467 178.305 175.800 0.063 0.000 1.104 69 F CA 1.736 59.770 58.000 0.057 0.000 1.232 69 F CB -0.871 38.160 39.000 0.051 0.000 0.987 69 F HN 0.415 nan 8.300 nan 0.000 0.475 70 C N 1.289 120.785 119.300 0.327 0.000 2.440 70 C HA -0.232 4.230 4.460 0.002 0.000 0.282 70 C C 2.708 177.739 174.990 0.069 0.000 1.223 70 C CA 1.657 60.797 59.018 0.203 0.000 1.744 70 C CB -1.494 26.338 27.740 0.152 0.000 2.061 70 C HN 0.598 nan 8.230 nan 0.000 0.456 71 L N 0.552 121.811 121.223 0.059 0.000 2.103 71 L HA -0.283 4.059 4.340 0.002 0.000 0.215 71 L C 2.945 179.845 176.870 0.050 0.000 1.080 71 L CA 2.418 57.282 54.840 0.040 0.000 0.764 71 L CB -0.894 41.193 42.059 0.046 0.000 0.890 71 L HN 0.620 nan 8.230 nan 0.000 0.435 72 Q N -0.258 119.534 119.800 -0.014 0.000 2.079 72 Q HA -0.259 4.082 4.340 0.002 0.000 0.200 72 Q C 2.270 178.241 176.000 -0.049 0.000 0.974 72 Q CA 1.630 57.393 55.803 -0.067 0.000 0.840 72 Q CB 0.065 28.682 28.738 -0.202 0.000 0.898 72 Q HN 0.261 nan 8.270 nan 0.000 0.430 73 R N 0.308 120.750 120.500 -0.098 0.000 2.075 73 R HA -0.108 4.233 4.340 0.002 0.000 0.232 73 R C 1.861 178.269 176.300 0.180 0.000 1.126 73 R CA 1.468 57.567 56.100 -0.001 0.000 0.963 73 R CB -0.517 29.815 30.300 0.054 0.000 0.858 73 R HN 0.288 nan 8.270 nan 0.000 0.435 74 I N 0.044 120.733 120.570 0.198 0.000 2.151 74 I HA -0.328 3.844 4.170 0.002 0.000 0.243 74 I C 2.308 178.638 176.117 0.355 0.000 1.080 74 I CA 2.080 63.569 61.300 0.314 0.000 1.339 74 I CB -0.459 37.612 38.000 0.119 0.000 1.039 74 I HN 0.391 nan 8.210 nan 0.000 0.409 75 H N 0.343 119.501 119.070 0.148 0.000 2.352 75 H HA -0.252 4.305 4.556 0.002 0.000 0.299 75 H C 2.263 177.629 175.328 0.064 0.000 1.097 75 H CA 2.246 58.344 56.048 0.083 0.000 1.311 75 H CB -0.065 29.697 29.762 -0.001 0.000 1.377 75 H HN 0.380 nan 8.280 nan 0.000 0.504 76 Q N -0.235 119.619 119.800 0.090 0.000 2.030 76 Q HA -0.147 4.194 4.340 0.002 0.000 0.204 76 Q C 2.509 178.471 176.000 -0.063 0.000 0.986 76 Q CA 1.756 57.560 55.803 0.002 0.000 0.843 76 Q CB -0.548 28.194 28.738 0.007 0.000 0.904 76 Q HN 0.629 nan 8.270 nan 0.000 0.420 77 G N 1.176 109.965 108.800 -0.018 0.000 2.480 77 G HA2 -0.274 3.687 3.960 0.002 0.000 0.216 77 G HA3 -0.274 3.687 3.960 0.002 0.000 0.216 77 G C 1.430 176.229 174.900 -0.168 0.000 1.200 77 G CA 1.071 45.952 45.100 -0.366 0.000 0.782 77 G HN 0.344 nan 8.290 nan 0.000 0.554 78 L N 0.138 121.435 121.223 0.122 0.000 2.021 78 L HA -0.168 4.173 4.340 0.002 0.000 0.215 78 L C 2.848 179.648 176.870 -0.116 0.000 1.074 78 L CA 0.730 55.617 54.840 0.078 0.000 0.760 78 L CB -0.536 41.557 42.059 0.058 0.000 0.889 78 L HN 0.116 nan 8.230 nan 0.000 0.433 79 I N -0.669 119.754 120.570 -0.244 0.000 2.151 79 I HA -0.329 3.842 4.170 0.002 0.000 0.243 79 I C 2.414 178.404 176.117 -0.212 0.000 1.080 79 I CA 1.625 62.758 61.300 -0.278 0.000 1.339 79 I CB -1.138 36.657 38.000 -0.342 0.000 1.039 79 I HN 0.144 nan 8.210 nan 0.000 0.409 80 F N 0.130 119.908 119.950 -0.287 0.000 2.128 80 F HA -0.243 4.285 4.527 0.002 0.000 0.295 80 F C 2.535 178.113 175.800 -0.370 0.000 1.100 80 F CA 1.419 59.217 58.000 -0.337 0.000 1.260 80 F CB -0.480 38.264 39.000 -0.426 0.000 1.009 80 F HN -0.019 nan 8.300 nan 0.000 0.476 81 Y N 0.773 120.947 120.300 -0.211 0.000 2.114 81 Y HA -0.252 4.300 4.550 0.002 0.000 0.284 81 Y C 2.574 178.228 175.900 -0.409 0.000 1.143 81 Y CA 1.840 59.776 58.100 -0.273 0.000 1.135 81 Y CB -1.110 37.218 38.460 -0.220 0.000 0.980 81 Y HN 0.199 nan 8.280 nan 0.000 0.499 82 E N 1.125 121.178 120.200 -0.245 0.000 2.086 82 E HA -0.273 4.078 4.350 0.002 0.000 0.205 82 E C 1.768 178.063 176.600 -0.508 0.000 1.027 82 E CA 2.341 58.465 56.400 -0.461 0.000 0.830 82 E CB -0.381 29.078 29.700 -0.403 0.000 0.751 82 E HN 0.376 nan 8.360 nan 0.000 0.456 83 K N 0.170 120.308 120.400 -0.437 0.000 1.991 83 K HA -0.156 4.165 4.320 0.002 0.000 0.212 83 K C 2.512 178.876 176.600 -0.392 0.000 1.049 83 K CA 1.837 57.887 56.287 -0.396 0.000 0.932 83 K CB -0.652 31.558 32.500 -0.484 0.000 0.717 83 K HN 0.215 nan 8.250 nan 0.000 0.441 84 L N 0.816 121.727 121.223 -0.520 0.000 1.997 84 L HA -0.270 4.071 4.340 0.002 0.000 0.216 84 L C 2.533 179.167 176.870 -0.394 0.000 1.074 84 L CA 1.061 55.666 54.840 -0.392 0.000 0.763 84 L CB -0.672 41.180 42.059 -0.345 0.000 0.890 84 L HN 0.103 nan 8.230 nan 0.000 0.434 85 L N 0.108 120.987 121.223 -0.572 0.000 2.081 85 L HA -0.161 4.181 4.340 0.002 0.000 0.212 85 L C 2.531 179.230 176.870 -0.285 0.000 1.080 85 L CA 2.137 56.481 54.840 -0.827 0.000 0.754 85 L CB -1.492 40.205 42.059 -0.603 0.000 0.893 85 L HN 0.271 nan 8.230 nan 0.000 0.433 86 G N -1.709 107.076 108.800 -0.026 0.000 2.394 86 G HA2 -0.167 3.794 3.960 0.002 0.000 0.215 86 G HA3 -0.167 3.794 3.960 0.002 0.000 0.215 86 G C 1.000 175.895 174.900 -0.008 0.000 1.165 86 G CA 0.676 45.836 45.100 0.100 0.000 0.784 86 G HN 0.502 nan 8.290 nan 0.000 0.535 87 S N 1.128 116.798 115.700 -0.051 0.000 2.564 87 S HA -0.044 4.428 4.470 0.002 0.000 0.263 87 S C 1.366 175.987 174.600 0.036 0.000 1.378 87 S CA 0.992 59.179 58.200 -0.022 0.000 0.996 87 S CB 0.543 63.719 63.200 -0.041 0.000 0.881 87 S HN 0.532 nan 8.310 nan 0.000 0.555 88 D N 0.830 121.243 120.400 0.023 0.000 2.351 88 D HA -0.109 4.532 4.640 0.002 0.000 0.216 88 D C 1.521 177.850 176.300 0.048 0.000 0.968 88 D CA 0.987 55.002 54.000 0.024 0.000 0.899 88 D CB -0.491 40.308 40.800 -0.001 0.000 0.907 88 D HN 0.582 nan 8.370 nan 0.000 0.514 89 I N -0.331 120.303 120.570 0.107 0.000 2.091 89 I HA -0.282 3.890 4.170 0.002 0.000 0.239 89 I C 1.245 177.399 176.117 0.062 0.000 1.061 89 I CA 1.159 62.528 61.300 0.115 0.000 1.317 89 I CB -0.221 37.943 38.000 0.273 0.000 1.031 89 I HN 0.022 nan 8.210 nan 0.000 0.401 90 F N 0.070 119.969 119.950 -0.084 0.000 2.765 90 F HA 0.036 4.564 4.527 0.002 0.000 0.302 90 F C 2.045 177.803 175.800 -0.069 0.000 1.111 90 F CA 0.446 58.393 58.000 -0.088 0.000 1.359 90 F CB -0.845 38.108 39.000 -0.079 0.000 1.097 90 F HN 0.077 nan 8.300 nan 0.000 0.577 91 T N -3.152 111.466 114.554 0.107 0.000 2.985 91 T HA 0.317 4.668 4.350 0.002 0.000 0.254 91 T C 1.386 176.081 174.700 -0.008 0.000 1.021 91 T CA 0.289 62.411 62.100 0.037 0.000 0.957 91 T CB -0.128 68.754 68.868 0.022 0.000 1.047 91 T HN 0.141 nan 8.240 nan 0.000 0.511 92 G N 1.153 109.936 108.800 -0.027 0.000 2.611 92 G HA2 0.451 4.412 3.960 0.002 0.000 0.273 92 G HA3 0.451 4.412 3.960 0.002 0.000 0.273 92 G C -0.566 174.284 174.900 -0.084 0.000 1.305 92 G CA -0.558 44.505 45.100 -0.061 0.000 1.010 92 G HN 0.434 nan 8.290 nan 0.000 0.509 93 E N -0.367 119.766 120.200 -0.112 0.000 2.283 93 E HA 0.348 4.699 4.350 0.002 0.000 0.267 93 E C -2.030 174.446 176.600 -0.207 0.000 1.045 93 E CA -2.067 54.256 56.400 -0.128 0.000 0.884 93 E CB 1.305 30.936 29.700 -0.115 0.000 1.106 93 E HN 0.125 nan 8.360 nan 0.000 0.408 94 P HA -0.034 nan 4.420 nan 0.000 0.219 94 P C -0.910 176.358 177.300 -0.054 0.000 1.501 94 P CA 0.190 63.223 63.100 -0.112 0.000 1.124 94 P CB -0.629 31.023 31.700 -0.080 0.000 1.848 95 S N 2.389 118.056 115.700 -0.056 0.000 3.897 95 S HA -0.081 4.390 4.470 0.002 0.000 0.466 95 S C 0.436 175.033 174.600 -0.005 0.000 1.095 95 S CA 0.353 58.535 58.200 -0.030 0.000 1.179 95 S CB -0.356 62.828 63.200 -0.027 0.000 0.777 95 S HN 0.284 nan 8.310 nan 0.000 0.521 96 L N 5.291 126.518 121.223 0.005 0.000 2.307 96 L HA 0.426 4.767 4.340 0.002 0.000 0.284 96 L C 0.045 176.930 176.870 0.025 0.000 1.023 96 L CA -0.764 54.092 54.840 0.026 0.000 0.810 96 L CB 1.398 43.485 42.059 0.046 0.000 1.231 96 L HN 0.464 nan 8.230 nan 0.000 0.423 97 L N 4.444 125.680 121.223 0.022 0.000 2.485 97 L HA 0.199 4.540 4.340 0.002 0.000 0.275 97 L C -1.493 175.383 176.870 0.011 0.000 1.207 97 L CA -1.234 53.613 54.840 0.012 0.000 0.855 97 L CB -0.727 41.338 42.059 0.010 0.000 1.114 97 L HN 0.360 nan 8.230 nan 0.000 0.485 98 P HA -0.089 nan 4.420 nan 0.000 0.236 98 P C 0.276 177.571 177.300 -0.009 0.000 1.172 98 P CA 0.972 64.061 63.100 -0.018 0.000 0.759 98 P CB 0.179 31.857 31.700 -0.037 0.000 0.843 99 D N -1.430 118.971 120.400 0.002 0.000 2.366 99 D HA -0.025 4.617 4.640 0.002 0.000 0.205 99 D C 0.907 177.219 176.300 0.019 0.000 1.022 99 D CA -0.039 53.965 54.000 0.007 0.000 0.868 99 D CB -0.381 40.423 40.800 0.006 0.000 0.953 99 D HN 0.074 nan 8.370 nan 0.000 0.514 100 S N 0.826 116.542 115.700 0.027 0.000 2.572 100 S HA 0.057 4.528 4.470 0.002 0.000 0.267 100 S C -1.532 173.099 174.600 0.052 0.000 1.361 100 S CA -0.956 57.269 58.200 0.042 0.000 1.009 100 S CB 0.983 64.214 63.200 0.052 0.000 0.888 100 S HN -0.184 nan 8.310 nan 0.000 0.553 101 P HA -0.117 nan 4.420 nan 0.000 0.216 101 P C 1.478 178.827 177.300 0.080 0.000 1.154 101 P CA 0.804 63.950 63.100 0.077 0.000 0.865 101 P CB -0.157 31.602 31.700 0.099 0.000 0.789 102 V N -0.371 119.599 119.914 0.094 0.000 2.515 102 V HA -0.142 3.979 4.120 0.002 0.000 0.250 102 V C 2.548 178.686 176.094 0.074 0.000 1.058 102 V CA 2.345 64.709 62.300 0.107 0.000 1.064 102 V CB -1.804 30.122 31.823 0.172 0.000 0.675 102 V HN 0.186 nan 8.190 nan 0.000 0.461 103 G N -0.200 108.633 108.800 0.054 0.000 2.511 103 G HA2 -0.301 3.661 3.960 0.002 0.000 0.216 103 G HA3 -0.301 3.661 3.960 0.002 0.000 0.216 103 G C 1.389 176.305 174.900 0.028 0.000 1.218 103 G CA 0.917 46.030 45.100 0.023 0.000 0.788 103 G HN 0.560 nan 8.290 nan 0.000 0.560 104 Q N -0.210 119.608 119.800 0.031 0.000 2.308 104 Q HA -0.083 4.258 4.340 0.002 0.000 0.209 104 Q C 2.333 178.356 176.000 0.039 0.000 0.985 104 Q CA 0.906 56.728 55.803 0.031 0.000 0.881 104 Q CB -0.293 28.463 28.738 0.031 0.000 0.917 104 Q HN 0.444 nan 8.270 nan 0.000 0.443 105 L N 0.330 121.579 121.223 0.045 0.000 1.937 105 L HA -0.227 4.114 4.340 0.002 0.000 0.213 105 L C 2.497 179.385 176.870 0.030 0.000 1.077 105 L CA 2.105 56.962 54.840 0.030 0.000 0.758 105 L CB -0.795 41.277 42.059 0.021 0.000 0.888 105 L HN 0.302 nan 8.230 nan 0.000 0.433 106 H N 0.094 119.108 119.070 -0.093 0.000 2.362 106 H HA -0.237 4.320 4.556 0.002 0.000 0.294 106 H C 1.857 177.137 175.328 -0.080 0.000 1.113 106 H CA 2.043 58.019 56.048 -0.120 0.000 1.253 106 H CB -0.367 29.308 29.762 -0.144 0.000 1.363 106 H HN 0.510 nan 8.280 nan 0.000 0.494 107 A N 0.350 123.297 122.820 0.212 0.000 1.859 107 A HA -0.229 4.092 4.320 0.002 0.000 0.218 107 A C 2.881 180.503 177.584 0.064 0.000 1.209 107 A CA 2.849 54.961 52.037 0.125 0.000 0.639 107 A CB -1.180 17.846 19.000 0.044 0.000 0.835 107 A HN 0.575 nan 8.150 nan 0.000 0.450 108 S N -0.180 115.538 115.700 0.030 0.000 2.419 108 S HA -0.042 4.429 4.470 0.002 0.000 0.233 108 S C 1.785 176.376 174.600 -0.016 0.000 1.016 108 S CA 1.054 59.256 58.200 0.003 0.000 0.974 108 S CB -0.456 62.748 63.200 0.006 0.000 0.786 108 S HN 0.436 nan 8.310 nan 0.000 0.492 109 L N 0.938 122.142 121.223 -0.031 0.000 1.932 109 L HA -0.150 4.191 4.340 0.002 0.000 0.217 109 L C 2.460 179.286 176.870 -0.073 0.000 1.077 109 L CA 1.338 56.142 54.840 -0.061 0.000 0.765 109 L CB -0.767 41.207 42.059 -0.142 0.000 0.888 109 L HN 0.317 nan 8.230 nan 0.000 0.433 110 L N 0.569 121.724 121.223 -0.114 0.000 1.997 110 L HA -0.243 4.098 4.340 0.002 0.000 0.227 110 L C 2.372 179.212 176.870 -0.050 0.000 1.087 110 L CA 2.526 57.311 54.840 -0.092 0.000 0.797 110 L CB -1.725 40.316 42.059 -0.030 0.000 0.902 110 L HN 0.390 nan 8.230 nan 0.000 0.441 111 G N -0.582 108.200 108.800 -0.029 0.000 2.649 111 G HA2 -0.377 3.585 3.960 0.002 0.000 0.220 111 G HA3 -0.377 3.585 3.960 0.002 0.000 0.220 111 G C 1.631 176.501 174.900 -0.050 0.000 1.189 111 G CA 1.395 46.475 45.100 -0.034 0.000 0.777 111 G HN 0.500 nan 8.290 nan 0.000 0.602 112 L N 0.748 121.938 121.223 -0.055 0.000 2.217 112 L HA 0.121 4.462 4.340 0.002 0.000 0.211 112 L C 2.877 179.731 176.870 -0.028 0.000 1.107 112 L CA 2.060 56.856 54.840 -0.072 0.000 0.783 112 L CB -0.435 41.575 42.059 -0.082 0.000 0.919 112 L HN 0.185 nan 8.230 nan 0.000 0.442 113 S N -0.479 115.206 115.700 -0.024 0.000 2.351 113 S HA -0.227 4.245 4.470 0.002 0.000 0.220 113 S C 1.830 176.483 174.600 0.089 0.000 1.035 113 S CA 1.419 59.611 58.200 -0.014 0.000 1.031 113 S CB -0.356 62.762 63.200 -0.137 0.000 0.928 113 S HN 0.509 nan 8.310 nan 0.000 0.433 114 Q N 0.869 120.675 119.800 0.010 0.000 2.133 114 Q HA -0.066 4.275 4.340 0.002 0.000 0.208 114 Q C 2.123 178.098 176.000 -0.042 0.000 0.991 114 Q CA 1.175 56.968 55.803 -0.016 0.000 0.867 114 Q CB -0.890 27.825 28.738 -0.040 0.000 0.911 114 Q HN 0.493 nan 8.270 nan 0.000 0.417 115 L N -0.245 120.946 121.223 -0.055 0.000 2.456 115 L HA -0.111 4.231 4.340 0.002 0.000 0.224 115 L C 1.662 178.472 176.870 -0.099 0.000 1.148 115 L CA 0.393 55.175 54.840 -0.095 0.000 0.825 115 L CB 0.075 42.052 42.059 -0.136 0.000 0.937 115 L HN 0.192 nan 8.230 nan 0.000 0.450 116 L N -1.999 119.204 121.223 -0.033 0.000 2.433 116 L HA 0.138 4.479 4.340 0.002 0.000 0.200 116 L C 0.549 177.332 176.870 -0.145 0.000 1.059 116 L CA 0.155 54.977 54.840 -0.029 0.000 0.835 116 L CB 0.253 42.392 42.059 0.134 0.000 1.076 116 L HN 0.037 nan 8.230 nan 0.000 0.481 117 Q N 0.131 119.811 119.800 -0.202 0.000 2.695 117 Q HA 0.273 4.614 4.340 0.002 0.000 0.246 117 Q C -2.326 173.512 176.000 -0.270 0.000 0.961 117 Q CA -2.060 53.463 55.803 -0.467 0.000 0.708 117 Q CB 1.502 29.485 28.738 -1.257 0.000 1.282 117 Q HN -0.123 nan 8.270 nan 0.000 0.482 118 P HA -0.033 nan 4.420 nan 0.000 0.248 118 P C -0.728 176.443 177.300 -0.214 0.000 1.553 118 P CA 0.579 63.579 63.100 -0.166 0.000 0.901 118 P CB -0.183 31.430 31.700 -0.145 0.000 1.816 119 E N -0.394 119.668 120.200 -0.230 0.000 7.513 119 E HA -0.071 4.280 4.350 0.002 0.000 0.298 119 E C 0.687 176.968 176.600 -0.532 0.000 0.763 119 E CA 0.656 56.885 56.400 -0.285 0.000 1.442 119 E CB -1.550 28.027 29.700 -0.205 0.000 0.916 119 E HN 0.231 nan 8.360 nan 0.000 0.262 120 G N 5.233 113.704 108.800 -0.548 0.000 3.270 120 G HA2 -0.119 3.842 3.960 0.002 0.000 0.207 120 G HA3 -0.119 3.842 3.960 0.002 0.000 0.207 120 G C 0.729 175.148 174.900 -0.802 0.000 1.249 120 G CA 0.788 45.476 45.100 -0.686 0.000 1.214 120 G HN 0.927 nan 8.290 nan 0.000 0.502 121 H N -1.950 116.754 119.070 -0.610 0.000 3.580 121 H HA -0.269 4.289 4.556 0.002 0.000 0.224 121 H C 0.812 175.696 175.328 -0.740 0.000 1.047 121 H CA 1.201 56.738 56.048 -0.851 0.000 1.204 121 H CB -1.808 27.020 29.762 -1.558 0.000 1.193 121 H HN 0.685 nan 8.280 nan 0.000 0.319 122 H N -1.600 117.221 119.070 -0.414 0.000 2.748 122 H HA -0.144 4.413 4.556 0.002 0.000 0.322 122 H C -0.607 174.747 175.328 0.043 0.000 1.208 122 H CA 1.305 57.256 56.048 -0.162 0.000 1.151 122 H CB -1.700 28.021 29.762 -0.068 0.000 1.505 122 H HN 0.698 nan 8.280 nan 0.000 0.429 123 W N 1.094 122.534 121.300 0.233 0.000 2.318 123 W HA 0.536 5.197 4.660 0.002 0.000 0.315 123 W C 0.794 177.405 176.519 0.154 0.000 1.033 123 W CA -0.463 56.981 57.345 0.164 0.000 1.275 123 W CB 1.127 30.642 29.460 0.092 0.000 1.250 123 W HN 0.207 nan 8.180 nan 0.000 0.421 124 E N 1.188 121.596 120.200 0.347 0.000 2.973 124 E HA -0.311 4.040 4.350 0.002 0.000 0.318 124 E C 1.086 177.819 176.600 0.221 0.000 1.406 124 E CA 2.816 59.357 56.400 0.235 0.000 1.522 124 E CB -1.471 28.338 29.700 0.182 0.000 1.856 124 E HN 0.855 nan 8.360 nan 0.000 0.541 125 T N -0.659 113.967 114.554 0.121 0.000 4.712 125 T HA -0.252 4.100 4.350 0.002 0.000 0.304 125 T C 0.752 175.512 174.700 0.100 0.000 1.250 125 T CA 1.685 63.813 62.100 0.047 0.000 2.371 125 T CB -1.183 67.587 68.868 -0.162 0.000 1.829 125 T HN 0.393 nan 8.240 nan 0.000 0.953 126 Q N 0.775 120.653 119.800 0.130 0.000 1.596 126 Q HA 0.077 4.418 4.340 0.002 0.000 0.516 126 Q C 1.616 177.672 176.000 0.093 0.000 0.916 126 Q CA 1.022 56.894 55.803 0.116 0.000 0.888 126 Q CB -0.329 28.470 28.738 0.101 0.000 1.242 126 Q HN 0.940 nan 8.270 nan 0.000 0.383 127 Q N -1.968 117.889 119.800 0.094 0.000 2.461 127 Q HA -0.213 4.128 4.340 0.002 0.000 0.273 127 Q C -0.169 175.931 176.000 0.166 0.000 1.163 127 Q CA 0.755 56.639 55.803 0.135 0.000 0.929 127 Q CB -3.181 25.653 28.738 0.160 0.000 1.334 127 Q HN 0.635 nan 8.270 nan 0.000 0.499 128 I N -0.610 119.996 120.570 0.060 0.000 2.845 128 I HA 0.485 4.657 4.170 0.002 0.000 0.290 128 I C 0.157 176.271 176.117 -0.005 0.000 1.202 128 I CA -0.651 60.636 61.300 -0.021 0.000 1.406 128 I CB -1.236 36.750 38.000 -0.023 0.000 1.383 128 I HN 0.650 nan 8.210 nan 0.000 0.549 129 P HA -0.138 nan 4.420 nan 0.000 0.277 129 P C 1.252 178.573 177.300 0.034 0.000 1.217 129 P CA 0.835 63.898 63.100 -0.061 0.000 0.802 129 P CB 0.467 32.035 31.700 -0.218 0.000 0.769 130 S N 0.017 115.762 115.700 0.075 0.000 2.534 130 S HA 0.019 4.490 4.470 0.002 0.000 0.217 130 S C 0.748 175.361 174.600 0.021 0.000 1.097 130 S CA 0.822 59.052 58.200 0.050 0.000 1.288 130 S CB -0.330 62.901 63.200 0.052 0.000 1.109 130 S HN 0.435 nan 8.310 nan 0.000 0.398 131 L N -2.181 119.051 121.223 0.015 0.000 3.114 131 L HA 0.154 4.496 4.340 0.002 0.000 0.253 131 L C 0.086 176.961 176.870 0.008 0.000 0.976 131 L CA -0.275 54.568 54.840 0.005 0.000 1.050 131 L CB 0.820 42.881 42.059 0.005 0.000 1.514 131 L HN 0.559 nan 8.230 nan 0.000 0.403 132 S N 0.141 115.842 115.700 0.002 0.000 3.330 132 S HA -0.141 4.331 4.470 0.002 0.000 0.630 132 S C -2.248 172.353 174.600 0.000 0.000 2.776 132 S CA 0.881 59.081 58.200 0.001 0.000 3.494 132 S CB -1.189 62.014 63.200 0.004 0.000 0.291 132 S HN 0.759 nan 8.310 nan 0.000 1.451 133 P HA 0.276 nan 4.420 nan 0.000 0.259 133 P C 0.082 177.383 177.300 0.001 0.000 1.233 133 P CA 1.514 64.616 63.100 0.004 0.000 0.827 133 P CB 0.139 31.845 31.700 0.010 0.000 1.154 134 S N 1.157 116.849 115.700 -0.013 0.000 3.377 134 S HA -0.140 4.332 4.470 0.002 0.000 0.846 134 S C -0.617 173.972 174.600 -0.017 0.000 1.142 134 S CA 0.839 59.029 58.200 -0.017 0.000 1.051 134 S CB -1.695 61.504 63.200 -0.002 0.000 0.704 134 S HN 0.696 nan 8.310 nan 0.000 0.286 135 Q N 1.091 120.871 119.800 -0.033 0.000 2.449 135 Q HA -0.087 4.254 4.340 0.002 0.000 0.300 135 Q C -0.995 174.930 176.000 -0.125 0.000 1.317 135 Q CA 1.106 56.887 55.803 -0.037 0.000 0.836 135 Q CB -1.881 26.900 28.738 0.071 0.000 0.935 135 Q HN 0.618 nan 8.270 nan 0.000 0.305 136 P HA -0.277 nan 4.420 nan 0.000 0.221 136 P C 0.448 177.402 177.300 -0.576 0.000 1.151 136 P CA 2.358 65.146 63.100 -0.519 0.000 0.843 136 P CB -0.204 31.040 31.700 -0.760 0.000 0.778 137 W N 0.578 121.862 121.300 -0.027 0.000 2.380 137 W HA -0.071 4.591 4.660 0.002 0.000 0.317 137 W C 3.010 179.513 176.519 -0.026 0.000 1.196 137 W CA 0.846 58.173 57.345 -0.030 0.000 1.307 137 W CB -1.538 27.907 29.460 -0.025 0.000 1.157 137 W HN -0.011 nan 8.180 nan 0.000 0.483 138 Q N 0.445 120.342 119.800 0.163 0.000 2.135 138 Q HA -0.237 4.104 4.340 0.002 0.000 0.204 138 Q C 2.170 178.179 176.000 0.015 0.000 0.981 138 Q CA 1.798 57.652 55.803 0.085 0.000 0.856 138 Q CB -0.560 28.216 28.738 0.064 0.000 0.902 138 Q HN 0.414 nan 8.270 nan 0.000 0.425 139 R N 1.134 121.606 120.500 -0.047 0.000 2.088 139 R HA -0.154 4.188 4.340 0.002 0.000 0.232 139 R C 2.305 178.525 176.300 -0.134 0.000 1.136 139 R CA 1.209 57.245 56.100 -0.107 0.000 0.926 139 R CB -0.559 29.645 30.300 -0.161 0.000 0.837 139 R HN 0.230 nan 8.270 nan 0.000 0.429 140 L N 0.725 121.865 121.223 -0.139 0.000 2.010 140 L HA -0.283 4.059 4.340 0.002 0.000 0.219 140 L C 2.576 179.487 176.870 0.068 0.000 1.077 140 L CA 1.795 56.594 54.840 -0.067 0.000 0.773 140 L CB -0.450 41.574 42.059 -0.057 0.000 0.892 140 L HN 0.402 nan 8.230 nan 0.000 0.436 141 L N -0.965 120.303 121.223 0.075 0.000 1.989 141 L HA -0.325 4.017 4.340 0.002 0.000 0.211 141 L C 2.474 179.389 176.870 0.074 0.000 1.071 141 L CA 1.370 56.274 54.840 0.107 0.000 0.749 141 L CB -0.568 41.542 42.059 0.086 0.000 0.890 141 L HN 0.295 nan 8.230 nan 0.000 0.431 142 L N -0.431 120.799 121.223 0.012 0.000 1.990 142 L HA -0.313 4.028 4.340 0.002 0.000 0.213 142 L C 2.903 179.728 176.870 -0.075 0.000 1.072 142 L CA 1.804 56.642 54.840 -0.004 0.000 0.755 142 L CB -0.527 41.526 42.059 -0.009 0.000 0.889 142 L HN 0.362 nan 8.230 nan 0.000 0.432 143 R N -0.786 119.527 120.500 -0.312 0.000 2.133 143 R HA -0.262 4.079 4.340 0.002 0.000 0.245 143 R C 2.114 178.055 176.300 -0.599 0.000 1.137 143 R CA 2.241 57.837 56.100 -0.840 0.000 0.947 143 R CB -0.746 28.846 30.300 -1.180 0.000 0.865 143 R HN 0.343 nan 8.270 nan 0.000 0.437 144 F N 0.477 120.347 119.950 -0.132 0.000 2.456 144 F HA -0.036 4.492 4.527 0.002 0.000 0.298 144 F C 2.502 178.320 175.800 0.030 0.000 1.104 144 F CA 0.825 58.799 58.000 -0.044 0.000 1.435 144 F CB -0.095 38.856 39.000 -0.081 0.000 1.078 144 F HN -0.015 nan 8.300 nan 0.000 0.546 145 K N 1.170 121.657 120.400 0.145 0.000 2.057 145 K HA -0.116 4.205 4.320 0.002 0.000 0.206 145 K C 1.875 178.568 176.600 0.156 0.000 1.050 145 K CA 1.472 57.844 56.287 0.142 0.000 0.935 145 K CB -0.259 32.308 32.500 0.112 0.000 0.715 145 K HN 0.191 nan 8.250 nan 0.000 0.439 146 I N 1.116 121.789 120.570 0.172 0.000 2.179 146 I HA -0.285 3.886 4.170 0.002 0.000 0.242 146 I C 2.138 178.402 176.117 0.245 0.000 1.088 146 I CA 1.094 62.558 61.300 0.273 0.000 1.357 146 I CB -0.290 37.914 38.000 0.340 0.000 1.051 146 I HN 0.143 nan 8.210 nan 0.000 0.409 147 L N -0.005 121.315 121.223 0.161 0.000 2.081 147 L HA -0.253 4.088 4.340 0.002 0.000 0.212 147 L C 2.779 179.641 176.870 -0.014 0.000 1.080 147 L CA 1.035 55.913 54.840 0.064 0.000 0.754 147 L CB -0.611 41.481 42.059 0.055 0.000 0.893 147 L HN 0.226 nan 8.230 nan 0.000 0.433 148 R N 0.562 121.097 120.500 0.058 0.000 2.088 148 R HA -0.136 4.206 4.340 0.002 0.000 0.232 148 R C 2.511 178.800 176.300 -0.017 0.000 1.136 148 R CA 2.118 58.223 56.100 0.009 0.000 0.926 148 R CB -1.126 29.239 30.300 0.109 0.000 0.837 148 R HN 0.283 nan 8.270 nan 0.000 0.429 149 S N 1.169 116.935 115.700 0.110 0.000 2.374 149 S HA -0.190 4.281 4.470 0.002 0.000 0.227 149 S C 1.782 176.440 174.600 0.096 0.000 1.037 149 S CA 1.330 59.651 58.200 0.201 0.000 1.024 149 S CB -0.499 62.917 63.200 0.360 0.000 0.861 149 S HN 0.229 nan 8.310 nan 0.000 0.456 150 L N 2.006 123.137 121.223 -0.154 0.000 2.017 150 L HA -0.149 4.193 4.340 0.002 0.000 0.208 150 L C 2.250 178.977 176.870 -0.239 0.000 1.073 150 L CA 1.783 56.288 54.840 -0.558 0.000 0.745 150 L CB -1.405 40.266 42.059 -0.648 0.000 0.894 150 L HN 0.271 nan 8.230 nan 0.000 0.432 151 Q N -0.483 119.145 119.800 -0.288 0.000 2.156 151 Q HA -0.258 4.084 4.340 0.002 0.000 0.211 151 Q C 2.196 178.158 176.000 -0.065 0.000 0.995 151 Q CA 2.422 58.003 55.803 -0.371 0.000 0.877 151 Q CB -0.528 27.584 28.738 -1.044 0.000 0.920 151 Q HN 0.692 nan 8.270 nan 0.000 0.416 152 A N -0.115 122.702 122.820 -0.004 0.000 1.929 152 A HA -0.120 4.201 4.320 0.002 0.000 0.216 152 A C 1.784 179.454 177.584 0.143 0.000 1.176 152 A CA 0.758 52.860 52.037 0.109 0.000 0.628 152 A CB -0.622 18.457 19.000 0.132 0.000 0.816 152 A HN 0.392 nan 8.150 nan 0.000 0.444 153 F N 1.625 121.582 119.950 0.011 0.000 1.988 153 F HA -0.238 4.291 4.527 0.003 0.000 0.296 153 F C 2.484 178.296 175.800 0.020 0.000 1.178 153 F CA 2.631 60.653 58.000 0.036 0.000 1.174 153 F CB -0.892 38.092 39.000 -0.027 0.000 0.963 153 F HN 0.145 nan 8.300 nan 0.000 0.489 154 V N 0.240 120.112 119.914 -0.070 0.000 2.357 154 V HA -0.347 3.774 4.120 0.002 0.000 0.257 154 V C 2.420 178.482 176.094 -0.053 0.000 1.082 154 V CA 2.032 64.272 62.300 -0.099 0.000 1.078 154 V CB -2.460 29.372 31.823 0.015 0.000 0.663 154 V HN 0.555 nan 8.190 nan 0.000 0.455 155 A N 0.604 123.434 122.820 0.017 0.000 1.892 155 A HA -0.134 4.187 4.320 0.002 0.000 0.218 155 A C 2.403 179.983 177.584 -0.007 0.000 1.188 155 A CA 2.781 54.854 52.037 0.060 0.000 0.631 155 A CB -1.016 18.059 19.000 0.125 0.000 0.822 155 A HN 0.595 nan 8.150 nan 0.000 0.447 156 V N -0.176 119.695 119.914 -0.072 0.000 2.358 156 V HA -0.209 3.913 4.120 0.002 0.000 0.246 156 V C 3.011 179.014 176.094 -0.150 0.000 1.047 156 V CA 1.821 64.062 62.300 -0.099 0.000 1.035 156 V CB -1.569 30.192 31.823 -0.104 0.000 0.658 156 V HN 0.631 nan 8.190 nan 0.000 0.452 157 A N 0.622 123.293 122.820 -0.248 0.000 1.859 157 A HA -0.218 4.103 4.320 0.002 0.000 0.217 157 A C 2.509 180.080 177.584 -0.021 0.000 1.198 157 A CA 2.690 54.582 52.037 -0.241 0.000 0.629 157 A CB -1.175 17.728 19.000 -0.161 0.000 0.830 157 A HN 0.627 nan 8.150 nan 0.000 0.446 158 A N -0.196 122.687 122.820 0.106 0.000 1.903 158 A HA -0.275 4.047 4.320 0.002 0.000 0.219 158 A C 2.247 179.911 177.584 0.134 0.000 1.191 158 A CA 1.967 54.120 52.037 0.193 0.000 0.638 158 A CB -0.605 18.472 19.000 0.129 0.000 0.823 158 A HN 0.618 nan 8.150 nan 0.000 0.451 159 R N -0.745 119.779 120.500 0.041 0.000 2.081 159 R HA -0.083 4.258 4.340 0.002 0.000 0.235 159 R C 2.084 178.395 176.300 0.019 0.000 1.131 159 R CA 1.448 57.560 56.100 0.020 0.000 0.960 159 R CB -0.857 29.428 30.300 -0.025 0.000 0.856 159 R HN 0.432 nan 8.270 nan 0.000 0.436 160 V N 1.259 121.131 119.914 -0.070 0.000 2.219 160 V HA -0.292 3.830 4.120 0.002 0.000 0.248 160 V C 2.184 178.288 176.094 0.016 0.000 1.053 160 V CA 2.056 64.288 62.300 -0.113 0.000 1.009 160 V CB -0.735 30.883 31.823 -0.341 0.000 0.636 160 V HN 0.076 nan 8.190 nan 0.000 0.445 161 F N 1.109 121.240 119.950 0.302 0.000 2.046 161 F HA -0.159 4.369 4.527 0.002 0.000 0.297 161 F C 2.592 178.530 175.800 0.230 0.000 1.123 161 F CA 1.461 59.737 58.000 0.460 0.000 1.199 161 F CB -1.617 37.577 39.000 0.324 0.000 0.972 161 F HN 0.096 nan 8.300 nan 0.000 0.474 162 A N -0.946 122.075 122.820 0.335 0.000 1.997 162 A HA -0.323 3.998 4.320 0.002 0.000 0.221 162 A C 2.032 179.676 177.584 0.099 0.000 1.172 162 A CA 2.443 54.589 52.037 0.181 0.000 0.645 162 A CB -1.223 17.858 19.000 0.136 0.000 0.813 162 A HN 0.591 nan 8.150 nan 0.000 0.454 163 H N -0.916 118.120 119.070 -0.057 0.000 2.317 163 H HA 0.107 4.665 4.556 0.003 0.000 0.304 163 H C 2.242 177.352 175.328 -0.363 0.000 1.067 163 H CA 1.808 57.759 56.048 -0.162 0.000 1.352 163 H CB -0.794 28.880 29.762 -0.147 0.000 1.398 163 H HN 0.271 nan 8.280 nan 0.000 0.510 164 G N 0.423 108.767 108.800 -0.761 0.000 2.446 164 G HA2 -0.319 3.643 3.960 0.002 0.000 0.217 164 G HA3 -0.319 3.643 3.960 0.002 0.000 0.217 164 G C 1.962 176.046 174.900 -1.361 0.000 1.168 164 G CA 1.408 45.465 45.100 -1.738 0.000 0.771 164 G HN 0.638 nan 8.290 nan 0.000 0.551 165 A N 0.841 123.293 122.820 -0.614 0.000 1.971 165 A HA 0.071 4.392 4.320 0.002 0.000 0.222 165 A C 2.701 180.185 177.584 -0.167 0.000 1.182 165 A CA 2.821 54.800 52.037 -0.097 0.000 0.649 165 A CB -0.603 18.486 19.000 0.148 0.000 0.818 165 A HN 0.957 nan 8.150 nan 0.000 0.458 166 A N -1.842 120.838 122.820 -0.232 0.000 1.973 166 A HA 0.161 4.483 4.320 0.002 0.000 0.210 166 A C 2.195 179.641 177.584 -0.231 0.000 1.200 166 A CA 1.819 53.759 52.037 -0.162 0.000 0.707 166 A CB -0.598 18.349 19.000 -0.088 0.000 0.862 166 A HN 0.790 nan 8.150 nan 0.000 0.461 167 T N -1.502 112.805 114.554 -0.412 0.000 3.086 167 T HA 0.528 4.879 4.350 0.002 0.000 0.250 167 T C 0.192 174.679 174.700 -0.355 0.000 1.074 167 T CA 0.093 61.958 62.100 -0.392 0.000 0.988 167 T CB -0.678 67.877 68.868 -0.522 0.000 0.988 167 T HN 0.234 nan 8.240 nan 0.000 0.530 168 L N 0.000 120.984 121.223 -0.399 0.000 2.949 168 L HA 0.000 4.341 4.340 0.002 0.000 0.249 168 L CA 0.000 54.687 54.840 -0.255 0.000 0.813 168 L CB 0.000 41.882 42.059 -0.295 0.000 0.961 168 L HN 0.000 nan 8.230 nan 0.000 0.502