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 1ga5_1_F DATA FIRST_RESID -2 DATA SEQUENCE VLLCKVCGDV ASGFHYGVLA CEGCKGFFRR SIQQNQYKRC LKNENCSIVR DATA SEQUENCE INRNRCQQCR FKKCLSVGMS RDAVRFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 V HA 0.000 nan 4.120 nan 0.000 0.000 -2 V C 0.000 176.103 176.094 0.016 0.000 0.000 -2 V CA 0.000 62.306 62.300 0.011 0.000 0.000 -2 V CB 0.000 31.829 31.823 0.010 0.000 0.000 -1 L N 3.866 125.099 121.223 0.017 0.000 2.785 -1 L HA 0.133 4.472 4.340 -0.000 0.000 0.590 -1 L C -0.393 176.495 176.870 0.030 0.000 1.000 -1 L CA 1.243 56.099 54.840 0.025 0.000 1.306 -1 L CB -2.082 39.994 42.059 0.028 0.000 1.738 -1 L HN 1.714 nan 8.230 nan 0.000 0.846 0 L N 3.149 124.390 121.223 0.030 0.000 2.341 0 L HA 0.791 5.131 4.340 -0.000 0.000 0.267 0 L C 0.899 177.790 176.870 0.035 0.000 1.009 0 L CA -0.622 54.235 54.840 0.029 0.000 0.819 0 L CB 1.944 44.014 42.059 0.018 0.000 1.323 0 L HN 1.034 nan 8.230 nan 0.000 0.425 1 C N 2.186 121.507 119.300 0.034 0.000 2.648 1 C HA 0.084 4.544 4.460 -0.000 0.000 0.415 1 C C 1.776 176.775 174.990 0.015 0.000 1.366 1 C CA -0.491 58.547 59.018 0.034 0.000 1.756 1 C CB -0.159 27.601 27.740 0.033 0.000 2.549 1 C HN 0.742 nan 8.230 nan 0.000 0.597 2 K N 3.787 124.193 120.400 0.010 0.000 2.283 2 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 2 K C 1.727 178.316 176.600 -0.019 0.000 1.048 2 K CA 0.991 57.274 56.287 -0.005 0.000 0.948 2 K CB -0.175 32.317 32.500 -0.013 0.000 0.742 2 K HN 0.733 nan 8.250 nan 0.000 0.458 3 V N 0.271 120.171 119.914 -0.023 0.000 2.725 3 V HA -0.120 3.999 4.120 -0.000 0.000 0.247 3 V C 2.073 178.144 176.094 -0.039 0.000 1.058 3 V CA 1.505 63.784 62.300 -0.035 0.000 1.080 3 V CB -0.088 31.713 31.823 -0.037 0.000 0.713 3 V HN 0.491 nan 8.190 nan 0.000 0.465 4 C N -2.131 117.151 119.300 -0.029 0.000 4.027 4 C HA 0.675 5.134 4.460 -0.000 0.000 0.351 4 C C 1.834 176.813 174.990 -0.018 0.000 1.634 4 C CA 0.054 59.052 59.018 -0.033 0.000 1.897 4 C CB 0.369 28.081 27.740 -0.046 0.000 2.949 4 C HN 0.802 nan 8.230 nan 0.000 0.684 5 G N 1.565 110.361 108.800 -0.007 0.000 2.179 5 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 5 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 5 G C -0.233 174.669 174.900 0.004 0.000 0.977 5 G CA 0.746 45.846 45.100 -0.001 0.000 0.641 5 G HN 0.756 nan 8.290 nan 0.000 0.533 6 D N -0.035 120.369 120.400 0.005 0.000 2.371 6 D HA 0.370 5.009 4.640 -0.000 0.000 0.242 6 D C 1.119 177.433 176.300 0.023 0.000 1.218 6 D CA -0.182 53.825 54.000 0.011 0.000 0.945 6 D CB 0.835 41.641 40.800 0.010 0.000 1.137 6 D HN 0.284 nan 8.370 nan 0.000 0.464 7 V N 1.767 121.697 119.914 0.026 0.000 2.458 7 V HA 0.286 4.405 4.120 -0.000 0.000 0.287 7 V C 0.731 176.856 176.094 0.052 0.000 1.009 7 V CA -0.160 62.161 62.300 0.034 0.000 1.091 7 V CB -0.164 31.678 31.823 0.032 0.000 0.960 7 V HN 0.630 nan 8.190 nan 0.000 0.476 8 A N 4.528 127.383 122.820 0.059 0.000 2.388 8 A HA 0.479 4.799 4.320 -0.000 0.000 0.257 8 A C 1.097 178.742 177.584 0.101 0.000 1.095 8 A CA 0.262 52.353 52.037 0.089 0.000 0.791 8 A CB 0.497 19.546 19.000 0.082 0.000 1.029 8 A HN 1.177 nan 8.150 nan 0.000 0.489 9 S N 0.992 116.789 115.700 0.162 0.000 2.578 9 S HA 0.541 5.011 4.470 -0.000 0.000 0.231 9 S C 0.568 175.264 174.600 0.160 0.000 0.994 9 S CA 0.419 58.721 58.200 0.170 0.000 0.956 9 S CB -0.475 62.847 63.200 0.204 0.000 0.870 9 S HN 2.367 nan 8.310 nan 0.000 0.494 10 G N 0.636 109.457 108.800 0.034 0.000 2.350 10 G HA2 0.301 4.261 3.960 -0.000 0.000 0.304 10 G HA3 0.301 4.261 3.960 -0.000 0.000 0.304 10 G C -1.583 173.057 174.900 -0.433 0.000 1.421 10 G CA -1.078 43.879 45.100 -0.239 0.000 0.934 10 G HN 0.183 nan 8.290 nan 0.000 0.632 11 F N 3.150 122.821 119.950 -0.466 0.000 2.509 11 F HA 0.429 4.956 4.527 -0.000 0.000 0.350 11 F C 0.310 175.853 175.800 -0.427 0.000 1.220 11 F CA -0.586 57.218 58.000 -0.327 0.000 1.151 11 F CB -0.158 38.723 39.000 -0.198 0.000 1.379 11 F HN 0.318 nan 8.300 nan 0.000 0.610 12 H N 5.820 124.733 119.070 -0.262 0.000 2.556 12 H HA 0.160 4.716 4.556 -0.000 0.000 0.310 12 H C -0.303 174.854 175.328 -0.285 0.000 1.057 12 H CA -0.408 55.486 56.048 -0.256 0.000 1.264 12 H CB 0.267 30.034 29.762 0.008 0.000 1.404 12 H HN 0.661 nan 8.280 nan 0.000 0.462 13 Y N 0.718 120.869 120.300 -0.249 0.000 3.689 13 Y HA -0.243 4.306 4.550 -0.000 0.000 0.221 13 Y C 1.479 177.094 175.900 -0.474 0.000 1.247 13 Y CA 0.963 58.895 58.100 -0.280 0.000 1.671 13 Y CB -1.791 36.533 38.460 -0.228 0.000 1.521 13 Y HN 1.106 nan 8.280 nan 0.000 0.632 14 G N -1.081 107.262 108.800 -0.762 0.000 2.225 14 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.264 14 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.264 14 G C -0.474 173.855 174.900 -0.951 0.000 1.060 14 G CA -0.006 44.493 45.100 -1.001 0.000 0.833 14 G HN 1.044 nan 8.290 nan 0.000 0.498 15 V N 0.046 119.272 119.914 -1.148 0.000 2.966 15 V HA 0.326 4.446 4.120 -0.000 0.000 0.288 15 V C 0.390 176.330 176.094 -0.257 0.000 1.380 15 V CA -1.158 60.894 62.300 -0.414 0.000 0.966 15 V CB 1.868 33.547 31.823 -0.239 0.000 1.115 15 V HN 0.373 nan 8.190 nan 0.000 0.436 16 L N 3.987 125.235 121.223 0.043 0.000 2.500 16 L HA 0.603 4.943 4.340 -0.000 0.000 0.272 16 L C 0.510 177.414 176.870 0.055 0.000 1.149 16 L CA 0.535 55.431 54.840 0.093 0.000 0.897 16 L CB 0.500 42.633 42.059 0.124 0.000 1.178 16 L HN 0.861 nan 8.230 nan 0.000 0.473 17 A N 3.203 126.094 122.820 0.118 0.000 2.539 17 A HA 0.644 4.964 4.320 -0.000 0.000 0.296 17 A C -0.287 177.440 177.584 0.239 0.000 1.073 17 A CA -0.749 51.384 52.037 0.160 0.000 0.700 17 A CB 1.331 20.425 19.000 0.156 0.000 1.296 17 A HN 0.867 nan 8.150 nan 0.000 0.405 18 C N 0.082 119.462 119.300 0.133 0.000 2.563 18 C HA 0.561 5.021 4.460 -0.000 0.000 0.358 18 C C 1.453 176.483 174.990 0.065 0.000 1.336 18 C CA -0.274 58.807 59.018 0.105 0.000 2.454 18 C CB 0.145 27.920 27.740 0.058 0.000 2.448 18 C HN 0.884 nan 8.230 nan 0.000 0.670 19 E N 1.104 121.327 120.200 0.038 0.000 2.118 19 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 19 E C 2.250 178.854 176.600 0.006 0.000 0.992 19 E CA 1.981 58.370 56.400 -0.017 0.000 0.804 19 E CB -0.889 28.818 29.700 0.012 0.000 0.741 19 E HN 1.012 nan 8.360 nan 0.000 0.458 20 G N 0.478 109.298 108.800 0.032 0.000 2.433 20 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.216 20 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.216 20 G C 1.893 176.846 174.900 0.089 0.000 1.186 20 G CA 1.072 46.202 45.100 0.051 0.000 0.779 20 G HN 0.341 nan 8.290 nan 0.000 0.543 21 C N 0.275 119.617 119.300 0.069 0.000 2.446 21 C HA 0.145 4.604 4.460 -0.000 0.000 0.279 21 C C 2.659 177.763 174.990 0.191 0.000 1.366 21 C CA 0.821 59.902 59.018 0.105 0.000 1.763 21 C CB -0.467 27.301 27.740 0.046 0.000 1.929 21 C HN 0.570 nan 8.230 nan 0.000 0.509 22 K N 1.413 121.887 120.400 0.123 0.000 2.025 22 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 22 K C 2.170 178.889 176.600 0.198 0.000 1.049 22 K CA 1.897 58.273 56.287 0.148 0.000 0.933 22 K CB -0.624 31.774 32.500 -0.170 0.000 0.714 22 K HN 0.447 nan 8.250 nan 0.000 0.438 23 G N 0.866 109.742 108.800 0.126 0.000 2.421 23 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.216 23 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.216 23 G C 1.382 176.359 174.900 0.129 0.000 1.171 23 G CA 0.719 45.885 45.100 0.111 0.000 0.775 23 G HN 0.421 nan 8.290 nan 0.000 0.543 24 F N 0.650 120.622 119.950 0.037 0.000 2.161 24 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 24 F C 2.118 177.930 175.800 0.019 0.000 1.089 24 F CA 1.423 59.440 58.000 0.027 0.000 1.282 24 F CB -0.305 38.725 39.000 0.050 0.000 1.010 24 F HN 0.132 nan 8.300 nan 0.000 0.485 25 F N 1.246 121.318 119.950 0.203 0.000 2.075 25 F HA -0.132 4.395 4.527 -0.001 0.000 0.297 25 F C 2.799 178.461 175.800 -0.230 0.000 1.113 25 F CA 2.192 60.212 58.000 0.033 0.000 1.218 25 F CB -0.826 38.118 39.000 -0.093 0.000 0.984 25 F HN -0.096 nan 8.300 nan 0.000 0.472 26 R N 0.349 120.701 120.500 -0.246 0.000 2.096 26 R HA -0.244 4.096 4.340 -0.000 0.000 0.240 26 R C 2.565 178.680 176.300 -0.310 0.000 1.139 26 R CA 1.951 57.891 56.100 -0.267 0.000 0.952 26 R CB -0.498 29.826 30.300 0.040 0.000 0.854 26 R HN 0.281 nan 8.270 nan 0.000 0.436 27 R N 0.044 120.380 120.500 -0.273 0.000 2.094 27 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 27 R C 2.295 178.303 176.300 -0.487 0.000 1.137 27 R CA 2.398 58.308 56.100 -0.316 0.000 0.943 27 R CB -0.264 29.859 30.300 -0.295 0.000 0.850 27 R HN 0.221 nan 8.270 nan 0.000 0.433 28 S N 1.003 116.267 115.700 -0.727 0.000 2.351 28 S HA -0.184 4.286 4.470 -0.000 0.000 0.220 28 S C 1.961 176.060 174.600 -0.836 0.000 1.035 28 S CA 1.737 59.328 58.200 -1.015 0.000 1.031 28 S CB -0.452 61.790 63.200 -1.596 0.000 0.928 28 S HN 0.604 nan 8.310 nan 0.000 0.433 29 I N -0.124 120.005 120.570 -0.734 0.000 2.676 29 I HA 0.021 4.191 4.170 -0.000 0.000 0.259 29 I C 2.357 178.284 176.117 -0.318 0.000 1.194 29 I CA 1.321 62.350 61.300 -0.452 0.000 1.473 29 I CB -0.926 36.784 38.000 -0.483 0.000 1.096 29 I HN 0.303 nan 8.210 nan 0.000 0.443 30 Q N 1.220 120.828 119.800 -0.319 0.000 2.432 30 Q HA 0.289 4.628 4.340 -0.000 0.000 0.205 30 Q C 1.442 177.328 176.000 -0.190 0.000 0.945 30 Q CA 1.279 56.962 55.803 -0.199 0.000 0.924 30 Q CB -0.850 27.796 28.738 -0.154 0.000 1.016 30 Q HN 0.844 nan 8.270 nan 0.000 0.503 31 Q N -1.493 118.152 119.800 -0.258 0.000 2.486 31 Q HA 0.679 5.019 4.340 -0.000 0.000 0.274 31 Q C 0.505 176.361 176.000 -0.240 0.000 1.076 31 Q CA -0.037 55.627 55.803 -0.233 0.000 0.872 31 Q CB -0.238 28.342 28.738 -0.263 0.000 1.383 31 Q HN 1.019 nan 8.270 nan 0.000 0.478 32 N N -1.136 117.443 118.700 -0.201 0.000 2.271 32 N HA 0.568 5.308 4.740 -0.000 0.000 0.276 32 N C 0.818 176.179 175.510 -0.248 0.000 1.292 32 N CA 1.668 54.611 53.050 -0.178 0.000 0.934 32 N CB -0.216 38.194 38.487 -0.128 0.000 1.037 32 N HN 2.140 nan 8.380 nan 0.000 0.483 33 Q N -1.960 117.616 119.800 -0.374 0.000 3.115 33 Q HA 0.199 4.539 4.340 -0.000 0.000 0.206 33 Q C -1.012 174.947 176.000 -0.069 0.000 0.693 33 Q CA -0.437 55.272 55.803 -0.157 0.000 0.837 33 Q CB -2.206 26.474 28.738 -0.097 0.000 1.023 33 Q HN 0.769 nan 8.270 nan 0.000 0.450 34 Y N 1.333 121.632 120.300 -0.001 0.000 2.526 34 Y HA 0.445 4.995 4.550 0.000 0.000 0.330 34 Y C 1.574 177.498 175.900 0.039 0.000 1.156 34 Y CA 0.382 58.495 58.100 0.021 0.000 1.419 34 Y CB 0.816 39.324 38.460 0.079 0.000 1.250 34 Y HN 0.826 nan 8.280 nan 0.000 0.540 35 K N 2.398 122.928 120.400 0.216 0.000 2.508 35 K HA 0.310 4.630 4.320 -0.000 0.000 0.273 35 K C 0.397 177.065 176.600 0.113 0.000 0.964 35 K CA 0.256 56.615 56.287 0.119 0.000 0.948 35 K CB -0.257 32.292 32.500 0.082 0.000 0.917 35 K HN 0.832 nan 8.250 nan 0.000 0.512 36 R N 0.159 120.705 120.500 0.077 0.000 2.543 36 R HA 0.423 4.763 4.340 -0.000 0.000 0.277 36 R C 0.745 177.076 176.300 0.052 0.000 1.074 36 R CA 0.178 56.318 56.100 0.067 0.000 1.076 36 R CB -0.423 29.906 30.300 0.048 0.000 0.993 36 R HN 1.374 nan 8.270 nan 0.000 0.459 37 C N 2.909 122.239 119.300 0.049 0.000 2.634 37 C HA 0.230 4.690 4.460 -0.000 0.000 0.417 37 C C 1.532 176.535 174.990 0.022 0.000 1.334 37 C CA 0.004 59.041 59.018 0.032 0.000 1.829 37 C CB -1.134 26.623 27.740 0.028 0.000 2.665 37 C HN 0.808 nan 8.230 nan 0.000 0.614 38 L N 4.147 125.378 121.223 0.014 0.000 2.653 38 L HA 0.311 4.651 4.340 -0.000 0.000 0.231 38 L C 0.890 177.764 176.870 0.006 0.000 1.153 38 L CA 0.383 55.229 54.840 0.010 0.000 0.933 38 L CB -0.848 41.215 42.059 0.008 0.000 1.175 38 L HN 0.693 nan 8.230 nan 0.000 0.473 39 K N 2.359 122.762 120.400 0.005 0.000 3.088 39 K HA 0.087 4.407 4.320 -0.000 0.000 0.193 39 K C -0.250 176.352 176.600 0.003 0.000 1.176 39 K CA -0.325 55.963 56.287 0.002 0.000 0.907 39 K CB 0.295 32.794 32.500 -0.002 0.000 1.139 39 K HN 0.249 nan 8.250 nan 0.000 0.597 40 N N 3.131 121.834 118.700 0.005 0.000 2.702 40 N HA -0.239 4.501 4.740 -0.000 0.000 0.261 40 N C -0.871 174.642 175.510 0.005 0.000 0.965 40 N CA 1.637 54.690 53.050 0.005 0.000 0.795 40 N CB -1.415 37.074 38.487 0.003 0.000 0.909 40 N HN 0.862 nan 8.380 nan 0.000 0.546 41 E N -3.584 116.621 120.200 0.009 0.000 2.186 41 E HA -0.308 4.042 4.350 -0.000 0.000 0.219 41 E C 0.768 177.371 176.600 0.004 0.000 1.380 41 E CA 1.039 57.445 56.400 0.011 0.000 0.712 41 E CB -2.289 27.420 29.700 0.015 0.000 1.120 41 E HN 0.961 nan 8.360 nan 0.000 0.354 42 N N -0.151 118.549 118.700 -0.000 0.000 2.240 42 N HA 0.173 4.913 4.740 -0.000 0.000 0.240 42 N C 0.161 175.666 175.510 -0.009 0.000 1.277 42 N CA -0.098 52.950 53.050 -0.004 0.000 0.873 42 N CB 0.231 38.715 38.487 -0.004 0.000 1.222 42 N HN 0.218 nan 8.380 nan 0.000 0.507 43 C N 3.030 122.323 119.300 -0.010 0.000 2.437 43 C HA 0.331 4.791 4.460 -0.000 0.000 0.399 43 C C 1.542 176.518 174.990 -0.023 0.000 1.478 43 C CA -0.217 58.790 59.018 -0.018 0.000 1.538 43 C CB -1.695 26.032 27.740 -0.022 0.000 2.506 43 C HN 0.734 nan 8.230 nan 0.000 0.603 44 S N 4.731 120.417 115.700 -0.024 0.000 2.585 44 S HA 0.517 4.987 4.470 -0.000 0.000 0.273 44 S C -0.500 174.078 174.600 -0.038 0.000 1.339 44 S CA -0.351 57.833 58.200 -0.027 0.000 1.028 44 S CB 0.467 63.654 63.200 -0.022 0.000 0.906 44 S HN 0.546 nan 8.310 nan 0.000 0.528 45 I N 3.546 124.091 120.570 -0.042 0.000 2.437 45 I HA 0.394 4.564 4.170 -0.000 0.000 0.279 45 I C -0.063 176.024 176.117 -0.051 0.000 1.028 45 I CA -0.520 60.745 61.300 -0.059 0.000 1.142 45 I CB 0.666 38.622 38.000 -0.074 0.000 1.266 45 I HN 0.784 nan 8.210 nan 0.000 0.461 46 V N 3.263 123.149 119.914 -0.048 0.000 3.160 46 V HA 0.592 4.712 4.120 -0.000 0.000 0.310 46 V C 1.297 177.368 176.094 -0.038 0.000 1.181 46 V CA -0.983 61.295 62.300 -0.037 0.000 1.047 46 V CB 2.193 34.000 31.823 -0.026 0.000 1.068 46 V HN 0.693 nan 8.190 nan 0.000 0.441 47 R N 0.010 120.493 120.500 -0.028 0.000 2.179 47 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 47 R C 1.932 178.216 176.300 -0.026 0.000 1.119 47 R CA 3.254 59.340 56.100 -0.023 0.000 0.915 47 R CB -0.652 29.640 30.300 -0.013 0.000 0.870 47 R HN 0.837 nan 8.270 nan 0.000 0.432 48 I N 0.760 121.318 120.570 -0.021 0.000 2.399 48 I HA -0.282 3.887 4.170 -0.000 0.000 0.254 48 I C 1.124 177.226 176.117 -0.026 0.000 1.146 48 I CA 1.735 63.023 61.300 -0.020 0.000 1.412 48 I CB -0.506 37.485 38.000 -0.015 0.000 1.076 48 I HN 0.495 nan 8.210 nan 0.000 0.432 49 N N 0.539 119.219 118.700 -0.034 0.000 2.197 49 N HA -0.013 4.727 4.740 -0.000 0.000 0.228 49 N C 1.341 176.815 175.510 -0.061 0.000 1.212 49 N CA -0.399 52.627 53.050 -0.041 0.000 0.883 49 N CB -0.368 38.097 38.487 -0.036 0.000 1.107 49 N HN 0.301 nan 8.380 nan 0.000 0.519 50 R N 0.146 120.602 120.500 -0.073 0.000 2.249 50 R HA -0.027 4.312 4.340 -0.000 0.000 0.230 50 R C 0.033 176.243 176.300 -0.151 0.000 1.121 50 R CA 1.524 57.553 56.100 -0.119 0.000 0.997 50 R CB -0.701 29.526 30.300 -0.122 0.000 0.867 50 R HN 0.223 nan 8.270 nan 0.000 0.465 51 N N 0.005 118.647 118.700 -0.097 0.000 2.280 51 N HA 0.104 4.844 4.740 -0.000 0.000 0.192 51 N C 1.122 176.593 175.510 -0.065 0.000 1.109 51 N CA -0.164 52.837 53.050 -0.081 0.000 0.855 51 N CB 0.319 38.784 38.487 -0.036 0.000 0.974 51 N HN 0.181 nan 8.380 nan 0.000 0.482 52 R N -0.389 120.072 120.500 -0.064 0.000 2.148 52 R HA 0.111 4.451 4.340 -0.000 0.000 0.227 52 R C -0.191 176.077 176.300 -0.052 0.000 1.103 52 R CA 0.674 56.745 56.100 -0.048 0.000 0.983 52 R CB 0.060 30.336 30.300 -0.039 0.000 0.874 52 R HN 0.171 nan 8.270 nan 0.000 0.451 53 C N -0.110 119.144 119.300 -0.076 0.000 2.505 53 C HA 0.243 4.703 4.460 -0.000 0.000 0.342 53 C C 1.009 175.930 174.990 -0.116 0.000 1.121 53 C CA -0.923 58.051 59.018 -0.073 0.000 1.306 53 C CB 1.443 29.155 27.740 -0.048 0.000 1.897 53 C HN 0.493 nan 8.230 nan 0.000 0.446 54 Q N 1.534 121.243 119.800 -0.150 0.000 2.049 54 Q HA -0.195 4.145 4.340 -0.000 0.000 0.198 54 Q C 1.963 177.851 176.000 -0.187 0.000 0.971 54 Q CA 1.412 57.037 55.803 -0.296 0.000 0.833 54 Q CB 0.048 28.360 28.738 -0.709 0.000 0.896 54 Q HN 0.856 nan 8.270 nan 0.000 0.434 55 Q N 0.328 120.107 119.800 -0.034 0.000 2.030 55 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 55 Q C 2.272 178.389 176.000 0.195 0.000 0.986 55 Q CA 1.595 57.530 55.803 0.221 0.000 0.843 55 Q CB -0.094 28.756 28.738 0.186 0.000 0.904 55 Q HN 0.429 nan 8.270 nan 0.000 0.420 56 C N 0.106 119.450 119.300 0.073 0.000 2.413 56 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 56 C C 2.862 177.867 174.990 0.025 0.000 1.228 56 C CA 1.088 60.127 59.018 0.036 0.000 1.731 56 C CB -1.136 26.600 27.740 -0.006 0.000 2.042 56 C HN 0.567 nan 8.230 nan 0.000 0.468 57 R N -0.462 120.008 120.500 -0.050 0.000 2.103 57 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 57 R C 2.165 178.497 176.300 0.054 0.000 1.142 57 R CA 1.967 57.968 56.100 -0.165 0.000 0.960 57 R CB -0.555 29.410 30.300 -0.558 0.000 0.858 57 R HN 0.524 nan 8.270 nan 0.000 0.439 58 F N 1.745 121.779 119.950 0.140 0.000 2.113 58 F HA -0.115 4.411 4.527 -0.001 0.000 0.297 58 F C 2.194 178.151 175.800 0.260 0.000 1.103 58 F CA 1.645 59.918 58.000 0.456 0.000 1.248 58 F CB -0.519 38.878 39.000 0.663 0.000 0.999 58 F HN -0.087 nan 8.300 nan 0.000 0.475 59 K N 0.254 120.723 120.400 0.115 0.000 2.113 59 K HA -0.286 4.033 4.320 -0.000 0.000 0.208 59 K C 2.197 178.769 176.600 -0.048 0.000 1.047 59 K CA 1.835 58.090 56.287 -0.053 0.000 0.928 59 K CB -0.194 32.316 32.500 0.016 0.000 0.716 59 K HN 0.111 nan 8.250 nan 0.000 0.446 60 K N 0.264 120.666 120.400 0.003 0.000 2.217 60 K HA -0.038 4.281 4.320 -0.000 0.000 0.202 60 K C 1.684 178.273 176.600 -0.018 0.000 1.051 60 K CA 1.306 57.582 56.287 -0.017 0.000 0.952 60 K CB -0.254 32.230 32.500 -0.027 0.000 0.736 60 K HN 0.223 nan 8.250 nan 0.000 0.453 61 C N 0.123 119.448 119.300 0.042 0.000 2.489 61 C HA 0.054 4.513 4.460 -0.000 0.000 0.279 61 C C 2.390 177.322 174.990 -0.096 0.000 1.266 61 C CA 0.420 59.447 59.018 0.015 0.000 1.707 61 C CB -0.938 26.993 27.740 0.318 0.000 2.059 61 C HN 0.462 nan 8.230 nan 0.000 0.481 62 L N 0.840 122.027 121.223 -0.060 0.000 2.042 62 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 62 L C 2.745 179.561 176.870 -0.090 0.000 1.076 62 L CA 1.818 56.605 54.840 -0.090 0.000 0.749 62 L CB -0.812 41.132 42.059 -0.193 0.000 0.893 62 L HN 0.373 nan 8.230 nan 0.000 0.432 63 S N -0.159 115.492 115.700 -0.082 0.000 2.419 63 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 63 S C 1.711 176.278 174.600 -0.055 0.000 1.019 63 S CA 1.421 59.585 58.200 -0.060 0.000 0.982 63 S CB -0.211 62.960 63.200 -0.048 0.000 0.789 63 S HN 0.360 nan 8.310 nan 0.000 0.490 64 V N -2.295 117.577 119.914 -0.070 0.000 3.647 64 V HA 0.624 4.744 4.120 -0.000 0.000 0.279 64 V C 1.332 177.379 176.094 -0.078 0.000 1.314 64 V CA 0.665 62.926 62.300 -0.065 0.000 1.125 64 V CB -0.505 31.279 31.823 -0.065 0.000 0.907 64 V HN 0.616 nan 8.190 nan 0.000 0.434 65 G N -0.110 108.632 108.800 -0.097 0.000 2.192 65 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.193 65 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.193 65 G C -0.030 174.775 174.900 -0.159 0.000 0.999 65 G CA 0.019 45.061 45.100 -0.097 0.000 0.659 65 G HN 0.462 nan 8.290 nan 0.000 0.503 66 M N 1.641 121.067 119.600 -0.291 0.000 2.238 66 M HA 0.500 4.979 4.480 -0.000 0.000 0.347 66 M C 0.733 176.812 176.300 -0.368 0.000 1.173 66 M CA 1.076 56.061 55.300 -0.524 0.000 1.147 66 M CB 1.187 33.103 32.600 -1.139 0.000 1.547 66 M HN 0.878 nan 8.290 nan 0.000 0.455 67 S N 0.889 116.535 115.700 -0.089 0.000 2.622 67 S HA 0.526 4.996 4.470 -0.000 0.000 0.275 67 S C 0.179 174.996 174.600 0.362 0.000 1.112 67 S CA -0.451 57.927 58.200 0.296 0.000 0.837 67 S CB 1.235 64.540 63.200 0.175 0.000 1.082 67 S HN 0.813 nan 8.310 nan 0.000 0.456 68 R N 0.807 121.528 120.500 0.369 0.000 2.096 68 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 68 R C 0.969 177.371 176.300 0.171 0.000 1.127 68 R CA 2.108 58.395 56.100 0.311 0.000 0.968 68 R CB -1.676 28.752 30.300 0.214 0.000 0.861 68 R HN 0.863 nan 8.270 nan 0.000 0.440 69 D N -0.459 120.017 120.400 0.128 0.000 2.519 69 D HA 0.302 4.942 4.640 -0.000 0.000 0.238 69 D C 0.645 176.979 176.300 0.057 0.000 1.192 69 D CA 0.786 54.834 54.000 0.079 0.000 0.835 69 D CB 0.704 41.545 40.800 0.068 0.000 0.975 69 D HN 0.550 nan 8.370 nan 0.000 0.490 70 A N -0.170 122.681 122.820 0.051 0.000 2.474 70 A HA 0.153 4.473 4.320 -0.000 0.000 0.221 70 A C 0.929 178.490 177.584 -0.039 0.000 1.298 70 A CA -0.133 51.913 52.037 0.015 0.000 1.008 70 A CB 0.615 19.615 19.000 -0.000 0.000 1.217 70 A HN 0.076 nan 8.150 nan 0.000 0.553 71 V N 1.123 120.985 119.914 -0.086 0.000 2.953 71 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 71 V C 0.868 176.828 176.094 -0.223 0.000 1.138 71 V CA 1.267 63.410 62.300 -0.262 0.000 1.266 71 V CB 0.240 31.824 31.823 -0.400 0.000 0.923 71 V HN 0.729 nan 8.190 nan 0.000 0.505 72 R N 4.236 124.597 120.500 -0.232 0.000 2.502 72 R HA 0.647 4.987 4.340 -0.000 0.000 0.298 72 R C -1.051 175.171 176.300 -0.129 0.000 1.018 72 R CA -0.550 55.523 56.100 -0.045 0.000 0.899 72 R CB 0.931 31.400 30.300 0.283 0.000 1.181 72 R HN 0.588 nan 8.270 nan 0.000 0.444 73 F N 1.846 121.829 119.950 0.055 0.000 2.399 73 F HA 0.600 5.127 4.527 -0.000 0.000 0.334 73 F C 1.642 177.452 175.800 0.017 0.000 1.097 73 F CA 0.140 58.157 58.000 0.029 0.000 1.076 73 F CB 2.172 41.183 39.000 0.017 0.000 1.162 73 F HN 1.110 nan 8.300 nan 0.000 0.495 74 G N 0.000 108.960 108.800 0.266 0.000 0.000 74 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 74 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 74 G CA 0.000 45.175 45.100 0.125 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000