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 3ci0_1_J DATA FIRST_RESID 39 DATA SEQUENCE QKLNLXQQTX SFLTHDLTQX XPRPVRGDQG QREPALLAGA GVLASESEGX DATA SEQUENCE RFVRGGVVNP LXRLPRSNLL TVGYRIHDGY LERLAWPLTD AAGSVKPTXQ DATA SEQUENCE KLIPADSLRL QFYDGTRWQE SWSSVQAIPV AVRXTLHSPQ WGEIERIWLL DATA SEQUENCE RGPQ 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 39 Q HA 0.000 nan 4.340 nan 0.000 0.214 39 Q C 0.000 176.065 176.000 0.109 0.000 1.003 39 Q CA 0.000 55.849 55.803 0.077 0.000 1.022 39 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 40 K N 0.625 121.082 120.400 0.094 0.000 2.074 40 K HA -0.164 4.157 4.320 0.001 0.000 0.209 40 K C 1.826 178.610 176.600 0.306 0.000 1.048 40 K CA 1.767 58.137 56.287 0.139 0.000 0.926 40 K CB -0.206 32.284 32.500 -0.016 0.000 0.713 40 K HN 0.241 nan 8.250 nan 0.000 0.444 41 L N 1.935 123.319 121.223 0.267 0.000 2.056 41 L HA -0.144 4.196 4.340 0.001 0.000 0.207 41 L C 1.687 178.684 176.870 0.213 0.000 1.078 41 L CA 1.686 56.727 54.840 0.335 0.000 0.749 41 L CB -0.659 41.538 42.059 0.230 0.000 0.901 41 L HN 0.244 nan 8.230 nan 0.000 0.433 42 N N -0.155 118.636 118.700 0.151 0.000 2.084 42 N HA -0.132 4.609 4.740 0.001 0.000 0.190 42 N C 0.999 176.583 175.510 0.124 0.000 1.030 42 N CA 0.880 53.996 53.050 0.110 0.000 0.849 42 N CB -0.683 37.855 38.487 0.085 0.000 1.012 42 N HN 0.230 nan 8.380 nan 0.000 0.423 46 Q N 1.049 120.886 119.800 0.061 0.000 2.062 46 Q HA -0.123 4.217 4.340 0.001 0.000 0.209 46 Q C 0.407 176.511 176.000 0.173 0.000 0.996 46 Q CA 1.867 57.703 55.803 0.054 0.000 0.859 46 Q CB -0.097 28.731 28.738 0.151 0.000 0.920 46 Q HN 0.252 nan 8.270 nan 0.000 0.415 50 F N 2.899 122.959 119.950 0.183 0.000 2.095 50 F HA 0.107 4.635 4.527 0.001 0.000 0.298 50 F C 2.105 178.009 175.800 0.174 0.000 1.104 50 F CA 1.689 59.802 58.000 0.189 0.000 1.232 50 F CB -0.478 38.642 39.000 0.201 0.000 0.987 50 F HN 0.219 nan 8.300 nan 0.000 0.475 51 L N -0.926 120.442 121.223 0.242 0.000 2.017 51 L HA -0.254 4.086 4.340 0.001 0.000 0.208 51 L C 2.388 179.069 176.870 -0.314 0.000 1.073 51 L CA 1.815 56.536 54.840 -0.198 0.000 0.745 51 L CB -1.039 40.757 42.059 -0.438 0.000 0.894 51 L HN 0.130 nan 8.230 nan 0.000 0.432 52 T N -2.241 112.274 114.554 -0.065 0.000 2.708 52 T HA -0.217 4.133 4.350 0.001 0.000 0.266 52 T C 1.757 176.426 174.700 -0.051 0.000 1.037 52 T CA 1.504 63.587 62.100 -0.028 0.000 1.146 52 T CB -0.372 68.597 68.868 0.168 0.000 0.865 52 T HN 0.390 nan 8.240 nan 0.000 0.435 53 H N 0.846 119.945 119.070 0.047 0.000 2.387 53 H HA -0.058 4.499 4.556 0.001 0.000 0.299 53 H C 2.128 177.513 175.328 0.095 0.000 1.099 53 H CA 1.526 57.614 56.048 0.067 0.000 1.315 53 H CB 0.002 29.806 29.762 0.071 0.000 1.380 53 H HN 0.266 nan 8.280 nan 0.000 0.513 54 D N -0.102 120.446 120.400 0.247 0.000 2.110 54 D HA -0.068 4.573 4.640 0.001 0.000 0.202 54 D C 2.262 178.724 176.300 0.270 0.000 0.975 54 D CA 0.646 54.837 54.000 0.318 0.000 0.839 54 D CB -0.296 40.779 40.800 0.458 0.000 0.996 54 D HN 0.273 nan 8.370 nan 0.000 0.464 55 L N 0.886 122.111 121.223 0.003 0.000 2.093 55 L HA -0.111 4.230 4.340 0.001 0.000 0.208 55 L C 2.363 179.129 176.870 -0.173 0.000 1.085 55 L CA 1.483 56.166 54.840 -0.261 0.000 0.755 55 L CB -0.609 41.109 42.059 -0.568 0.000 0.904 55 L HN 0.136 nan 8.230 nan 0.000 0.435 56 T N -3.497 111.007 114.554 -0.082 0.000 3.160 56 T HA 0.044 4.395 4.350 0.001 0.000 0.257 56 T C 0.728 175.431 174.700 0.006 0.000 1.147 56 T CA 0.202 62.290 62.100 -0.019 0.000 1.064 56 T CB 0.025 68.901 68.868 0.013 0.000 0.949 56 T HN 0.341 nan 8.240 nan 0.000 0.526 61 R N 2.431 122.960 120.500 0.047 0.000 2.422 61 R HA 0.529 4.869 4.340 0.001 0.000 0.307 61 R C -2.746 173.573 176.300 0.032 0.000 1.004 61 R CA -1.511 54.611 56.100 0.035 0.000 0.882 61 R CB 1.851 32.171 30.300 0.033 0.000 1.164 61 R HN 0.021 nan 8.270 nan 0.000 0.489 62 P HA -0.016 nan 4.420 nan 0.000 0.270 62 P C -0.708 176.588 177.300 -0.007 0.000 1.223 62 P CA -0.287 62.820 63.100 0.012 0.000 0.785 62 P CB 0.781 32.485 31.700 0.007 0.000 0.923 63 V N -0.765 119.135 119.914 -0.025 0.000 3.102 63 V HA 0.651 4.772 4.120 0.001 0.000 0.312 63 V C -0.557 175.500 176.094 -0.061 0.000 1.135 63 V CA -1.215 61.054 62.300 -0.052 0.000 1.022 63 V CB 2.356 34.127 31.823 -0.087 0.000 1.056 63 V HN 0.286 nan 8.190 nan 0.000 0.436 64 R N 1.120 121.576 120.500 -0.074 0.000 2.346 64 R HA 0.671 5.012 4.340 0.001 0.000 0.311 64 R C 0.487 176.723 176.300 -0.107 0.000 0.983 64 R CA 0.028 56.084 56.100 -0.072 0.000 0.880 64 R CB 1.864 32.131 30.300 -0.055 0.000 1.100 64 R HN 1.144 nan 8.270 nan 0.000 0.453 65 G N 0.528 109.270 108.800 -0.097 0.000 2.508 65 G HA2 -0.071 3.889 3.960 0.001 0.000 0.278 65 G HA3 -0.071 3.889 3.960 0.001 0.000 0.278 65 G C 0.610 175.448 174.900 -0.103 0.000 1.389 65 G CA -0.327 44.701 45.100 -0.120 0.000 1.050 65 G HN 0.786 nan 8.290 nan 0.000 0.522 66 D N -1.337 119.008 120.400 -0.092 0.000 2.265 66 D HA -0.162 4.479 4.640 0.001 0.000 0.208 66 D C 1.519 177.798 176.300 -0.035 0.000 0.977 66 D CA 1.279 55.244 54.000 -0.057 0.000 0.871 66 D CB -0.003 40.781 40.800 -0.027 0.000 0.925 66 D HN 0.522 nan 8.370 nan 0.000 0.485 67 Q N -1.161 118.618 119.800 -0.034 0.000 2.171 67 Q HA 0.351 4.691 4.340 0.001 0.000 0.218 67 Q C 0.759 176.743 176.000 -0.027 0.000 0.822 67 Q CA 0.273 56.062 55.803 -0.024 0.000 0.987 67 Q CB 1.291 30.019 28.738 -0.017 0.000 1.144 67 Q HN 0.454 nan 8.270 nan 0.000 0.494 68 G N 1.542 110.320 108.800 -0.038 0.000 2.175 68 G HA2 -0.267 3.693 3.960 0.001 0.000 0.244 68 G HA3 -0.267 3.693 3.960 0.001 0.000 0.244 68 G C 0.152 175.031 174.900 -0.034 0.000 0.982 68 G CA 0.171 45.250 45.100 -0.036 0.000 0.641 68 G HN 0.360 nan 8.290 nan 0.000 0.527 69 Q N 1.295 121.074 119.800 -0.035 0.000 2.337 69 Q HA 0.304 4.645 4.340 0.001 0.000 0.270 69 Q C 0.177 176.156 176.000 -0.035 0.000 1.002 69 Q CA -0.126 55.659 55.803 -0.031 0.000 0.888 69 Q CB 0.751 29.472 28.738 -0.027 0.000 1.222 69 Q HN 0.353 nan 8.270 nan 0.000 0.400 70 R N 2.529 123.012 120.500 -0.029 0.000 2.522 70 R HA 0.142 4.482 4.340 0.001 0.000 0.284 70 R C -0.143 176.140 176.300 -0.029 0.000 1.032 70 R CA 0.412 56.495 56.100 -0.028 0.000 1.049 70 R CB 0.061 30.348 30.300 -0.022 0.000 0.956 70 R HN 0.725 nan 8.270 nan 0.000 0.422 71 E N 3.066 123.248 120.200 -0.031 0.000 2.367 71 E HA 0.374 4.724 4.350 0.001 0.000 0.273 71 E C -2.431 174.162 176.600 -0.011 0.000 0.903 71 E CA -2.078 54.306 56.400 -0.026 0.000 0.764 71 E CB 2.504 32.177 29.700 -0.045 0.000 1.252 71 E HN 0.297 nan 8.360 nan 0.000 0.446 72 P HA -0.010 nan 4.420 nan 0.000 0.272 72 P C 0.060 177.391 177.300 0.053 0.000 1.230 72 P CA 0.132 63.252 63.100 0.033 0.000 0.788 72 P CB 0.751 32.482 31.700 0.051 0.000 0.949 73 A N 2.088 124.955 122.820 0.078 0.000 1.865 73 A HA -0.126 4.195 4.320 0.001 0.000 0.217 73 A C 1.047 178.702 177.584 0.119 0.000 1.191 73 A CA 1.557 53.647 52.037 0.089 0.000 0.623 73 A CB -0.997 18.060 19.000 0.095 0.000 0.826 73 A HN 0.535 nan 8.150 nan 0.000 0.444 74 L N -0.501 120.806 121.223 0.139 0.000 2.319 74 L HA 0.656 4.996 4.340 0.001 0.000 0.281 74 L C -0.984 175.979 176.870 0.154 0.000 1.005 74 L CA -0.730 54.183 54.840 0.121 0.000 0.828 74 L CB 1.508 43.509 42.059 -0.097 0.000 1.227 74 L HN 0.226 nan 8.230 nan 0.000 0.415 75 L N 5.786 127.093 121.223 0.141 0.000 2.280 75 L HA 0.919 5.259 4.340 0.001 0.000 0.287 75 L C -0.638 176.323 176.870 0.151 0.000 1.023 75 L CA -0.014 54.898 54.840 0.120 0.000 0.819 75 L CB 1.037 43.144 42.059 0.079 0.000 1.212 75 L HN 0.806 nan 8.230 nan 0.000 0.420 76 A N 3.296 126.203 122.820 0.145 0.000 2.520 76 A HA 0.970 5.290 4.320 0.001 0.000 0.298 76 A C -0.278 177.440 177.584 0.224 0.000 1.051 76 A CA 0.122 52.290 52.037 0.218 0.000 0.690 76 A CB 1.427 20.600 19.000 0.287 0.000 1.281 76 A HN 1.434 nan 8.150 nan 0.000 0.402 77 G N -0.657 108.289 108.800 0.243 0.000 2.369 77 G HA2 0.587 4.547 3.960 0.001 0.000 0.295 77 G HA3 0.587 4.547 3.960 0.001 0.000 0.295 77 G C -0.117 174.879 174.900 0.161 0.000 1.298 77 G CA -0.014 45.211 45.100 0.209 0.000 0.940 77 G HN 2.220 nan 8.290 nan 0.000 0.536 78 A N -0.585 122.315 122.820 0.134 0.000 2.546 78 A HA 0.590 4.911 4.320 0.001 0.000 0.243 78 A C 1.885 179.529 177.584 0.099 0.000 1.063 78 A CA 2.082 54.184 52.037 0.109 0.000 0.757 78 A CB -0.354 18.700 19.000 0.090 0.000 0.991 78 A HN 2.895 nan 8.150 nan 0.000 0.503 79 G N 1.327 110.185 108.800 0.098 0.000 2.155 79 G HA2 -0.183 3.777 3.960 0.001 0.000 0.257 79 G HA3 -0.183 3.777 3.960 0.001 0.000 0.257 79 G C 0.318 175.273 174.900 0.092 0.000 0.983 79 G CA 0.227 45.380 45.100 0.089 0.000 0.676 79 G HN 1.343 nan 8.290 nan 0.000 0.528 80 V N 1.647 121.626 119.914 0.109 0.000 2.655 80 V HA 0.335 4.455 4.120 0.001 0.000 0.300 80 V C 1.850 178.009 176.094 0.108 0.000 1.044 80 V CA 0.716 63.080 62.300 0.108 0.000 1.095 80 V CB 1.174 33.075 31.823 0.130 0.000 0.952 80 V HN 0.764 nan 8.190 nan 0.000 0.485 81 L N 3.780 125.060 121.223 0.095 0.000 3.737 81 L HA -0.298 4.042 4.340 0.001 0.000 0.418 81 L C 1.140 178.055 176.870 0.074 0.000 1.216 81 L CA 0.364 55.260 54.840 0.095 0.000 0.915 81 L CB -1.829 40.300 42.059 0.117 0.000 1.834 81 L HN 1.188 nan 8.230 nan 0.000 0.943 82 A N -1.095 121.770 122.820 0.075 0.000 2.771 82 A HA -0.258 4.062 4.320 0.001 0.000 0.294 82 A C 0.991 178.640 177.584 0.108 0.000 1.500 82 A CA 1.342 53.427 52.037 0.081 0.000 0.829 82 A CB -1.312 17.728 19.000 0.067 0.000 0.998 82 A HN 0.816 nan 8.150 nan 0.000 0.526 83 S N -0.960 114.807 115.700 0.112 0.000 2.560 83 S HA 0.218 4.689 4.470 0.001 0.000 0.284 83 S C 1.165 175.837 174.600 0.121 0.000 1.327 83 S CA 0.498 58.776 58.200 0.131 0.000 1.055 83 S CB 0.348 63.627 63.200 0.133 0.000 0.868 83 S HN 0.540 nan 8.310 nan 0.000 0.506 84 E N 1.910 122.184 120.200 0.124 0.000 2.478 84 E HA 0.036 4.386 4.350 0.001 0.000 0.198 84 E C 0.752 177.399 176.600 0.079 0.000 1.046 84 E CA 0.207 56.661 56.400 0.090 0.000 0.870 84 E CB 0.257 30.001 29.700 0.072 0.000 0.818 84 E HN 0.401 nan 8.360 nan 0.000 0.527 85 S N -0.845 114.911 115.700 0.093 0.000 4.199 85 S HA 0.193 4.664 4.470 0.001 0.000 0.257 85 S C -0.858 173.805 174.600 0.105 0.000 1.079 85 S CA -0.767 57.487 58.200 0.089 0.000 1.498 85 S CB 0.470 63.723 63.200 0.089 0.000 1.260 85 S HN -0.051 nan 8.310 nan 0.000 0.749 86 E N -0.021 120.248 120.200 0.115 0.000 2.345 86 E HA 0.533 4.884 4.350 0.001 0.000 0.259 86 E C -0.184 176.511 176.600 0.158 0.000 1.117 86 E CA -0.377 56.107 56.400 0.139 0.000 0.913 86 E CB 1.097 30.887 29.700 0.151 0.000 1.057 86 E HN 0.613 nan 8.360 nan 0.000 0.432 90 F N 0.410 120.387 119.950 0.046 0.000 2.779 90 F HA 0.726 5.254 4.527 0.001 0.000 0.316 90 F C -1.393 174.418 175.800 0.019 0.000 1.164 90 F CA -1.105 56.906 58.000 0.019 0.000 0.924 90 F CB 0.994 40.007 39.000 0.022 0.000 1.348 90 F HN -0.020 nan 8.300 nan 0.000 0.467 91 V N 1.673 121.747 119.914 0.267 0.000 2.532 91 V HA 0.762 4.882 4.120 0.001 0.000 0.295 91 V C -0.488 175.772 176.094 0.276 0.000 1.041 91 V CA -0.686 61.707 62.300 0.155 0.000 0.926 91 V CB 1.632 33.508 31.823 0.089 0.000 0.992 91 V HN 0.901 nan 8.190 nan 0.000 0.457 92 R N 2.527 123.140 120.500 0.188 0.000 2.771 92 R HA 0.866 5.206 4.340 0.001 0.000 0.274 92 R C -0.018 176.354 176.300 0.120 0.000 0.987 92 R CA -0.639 55.581 56.100 0.200 0.000 0.908 92 R CB 1.811 32.275 30.300 0.273 0.000 1.213 92 R HN 0.713 nan 8.270 nan 0.000 0.468 93 G N -0.810 108.052 108.800 0.104 0.000 2.782 93 G HA2 0.478 4.439 3.960 0.001 0.000 0.201 93 G HA3 0.478 4.439 3.960 0.001 0.000 0.201 93 G C 0.510 175.459 174.900 0.081 0.000 1.374 93 G CA -0.702 44.445 45.100 0.077 0.000 1.039 93 G HN 1.260 nan 8.290 nan 0.000 0.576 94 G N -2.467 106.373 108.800 0.067 0.000 2.176 94 G HA2 -0.182 3.778 3.960 0.001 0.000 0.253 94 G HA3 -0.182 3.778 3.960 0.001 0.000 0.253 94 G C 0.345 175.281 174.900 0.060 0.000 0.979 94 G CA 0.283 45.425 45.100 0.070 0.000 0.641 94 G HN 1.236 nan 8.290 nan 0.000 0.530 95 V N 0.950 120.895 119.914 0.050 0.000 2.540 95 V HA 0.363 4.484 4.120 0.001 0.000 0.297 95 V C 0.985 177.097 176.094 0.031 0.000 1.024 95 V CA 0.424 62.746 62.300 0.037 0.000 1.105 95 V CB 1.528 33.371 31.823 0.032 0.000 0.938 95 V HN 0.550 nan 8.190 nan 0.000 0.482 96 V N 6.824 126.753 119.914 0.025 0.000 2.350 96 V HA 0.479 4.600 4.120 0.001 0.000 0.276 96 V C 0.247 176.351 176.094 0.016 0.000 1.028 96 V CA -0.205 62.108 62.300 0.022 0.000 0.860 96 V CB 1.197 33.033 31.823 0.022 0.000 0.990 96 V HN 1.006 nan 8.190 nan 0.000 0.453 97 N N 7.436 126.145 118.700 0.015 0.000 2.716 97 N HA 0.320 5.061 4.740 0.001 0.000 0.245 97 N C -1.983 173.534 175.510 0.011 0.000 1.495 97 N CA -0.754 52.303 53.050 0.012 0.000 0.759 97 N CB 1.777 40.271 38.487 0.012 0.000 1.261 97 N HN 0.562 nan 8.380 nan 0.000 0.515 98 P HA 0.028 nan 4.420 nan 0.000 0.226 98 P C 0.717 178.022 177.300 0.008 0.000 1.153 98 P CA 0.326 63.432 63.100 0.010 0.000 0.777 98 P CB 0.961 32.667 31.700 0.010 0.000 0.794 102 L N 3.332 124.558 121.223 0.005 0.000 2.360 102 L HA 0.503 4.844 4.340 0.001 0.000 0.271 102 L C -1.979 174.895 176.870 0.006 0.000 1.057 102 L CA -1.992 52.851 54.840 0.005 0.000 0.803 102 L CB 1.348 43.410 42.059 0.005 0.000 1.207 102 L HN 0.009 nan 8.230 nan 0.000 0.445 103 P HA 0.165 nan 4.420 nan 0.000 0.252 103 P C -0.877 176.427 177.300 0.007 0.000 1.635 103 P CA 0.366 63.470 63.100 0.006 0.000 1.206 103 P CB -0.089 31.614 31.700 0.005 0.000 1.911 104 R N 0.604 121.109 120.500 0.009 0.000 2.651 104 R HA 0.433 4.774 4.340 0.001 0.000 0.278 104 R C 0.196 176.503 176.300 0.013 0.000 1.010 104 R CA -0.625 55.482 56.100 0.011 0.000 0.896 104 R CB 2.267 32.575 30.300 0.013 0.000 1.211 104 R HN 0.318 nan 8.270 nan 0.000 0.456 105 S N 0.678 116.387 115.700 0.014 0.000 2.661 105 S HA 0.215 4.685 4.470 0.001 0.000 0.265 105 S C 0.459 175.071 174.600 0.020 0.000 1.225 105 S CA -0.576 57.634 58.200 0.016 0.000 0.986 105 S CB 0.747 63.957 63.200 0.016 0.000 1.008 105 S HN 0.569 nan 8.310 nan 0.000 0.565 106 N N 0.202 118.916 118.700 0.023 0.000 2.313 106 N HA 0.320 5.060 4.740 0.001 0.000 0.207 106 N C -0.745 174.786 175.510 0.036 0.000 1.141 106 N CA 0.099 53.166 53.050 0.028 0.000 0.830 106 N CB -0.514 37.990 38.487 0.028 0.000 1.008 106 N HN 0.505 nan 8.380 nan 0.000 0.481 107 L N 0.436 121.680 121.223 0.035 0.000 2.334 107 L HA 0.593 4.934 4.340 0.001 0.000 0.273 107 L C -0.161 176.733 176.870 0.041 0.000 1.013 107 L CA -0.753 54.112 54.840 0.042 0.000 0.816 107 L CB 1.769 43.851 42.059 0.038 0.000 1.278 107 L HN -0.257 nan 8.230 nan 0.000 0.431 108 L N 0.339 121.591 121.223 0.048 0.000 2.327 108 L HA 0.655 4.995 4.340 0.001 0.000 0.258 108 L C -0.493 176.398 176.870 0.035 0.000 1.024 108 L CA -0.634 54.235 54.840 0.049 0.000 0.825 108 L CB 2.459 44.547 42.059 0.048 0.000 1.386 108 L HN 0.472 nan 8.230 nan 0.000 0.417 109 T N 1.594 116.180 114.554 0.054 0.000 2.794 109 T HA 0.619 4.969 4.350 0.001 0.000 0.280 109 T C -0.469 174.303 174.700 0.121 0.000 0.987 109 T CA -0.496 61.608 62.100 0.007 0.000 0.993 109 T CB 1.750 70.544 68.868 -0.125 0.000 0.939 109 T HN 0.466 nan 8.240 nan 0.000 0.449 110 V N 0.256 120.097 119.914 -0.121 0.000 3.130 110 V HA 1.108 5.228 4.120 0.001 0.000 0.310 110 V C -0.230 175.677 176.094 -0.310 0.000 1.158 110 V CA -0.787 61.389 62.300 -0.207 0.000 1.029 110 V CB 1.875 33.461 31.823 -0.395 0.000 1.057 110 V HN 1.069 nan 8.190 nan 0.000 0.436 111 G N 0.235 108.867 108.800 -0.280 0.000 2.677 111 G HA2 0.703 4.663 3.960 0.001 0.000 0.291 111 G HA3 0.703 4.663 3.960 0.001 0.000 0.291 111 G C -2.485 172.183 174.900 -0.386 0.000 1.435 111 G CA -0.687 44.309 45.100 -0.175 0.000 0.826 111 G HN 0.823 nan 8.290 nan 0.000 0.491 112 Y N -0.225 120.094 120.300 0.031 0.000 2.477 112 Y HA 0.772 5.323 4.550 0.001 0.000 0.347 112 Y C 0.569 176.513 175.900 0.073 0.000 0.981 112 Y CA -0.818 57.306 58.100 0.039 0.000 1.033 112 Y CB 2.702 41.201 38.460 0.065 0.000 1.245 112 Y HN 0.885 nan 8.280 nan 0.000 0.455 113 R N 1.304 121.924 120.500 0.199 0.000 2.752 113 R HA 0.678 5.018 4.340 0.001 0.000 0.271 113 R C -2.135 174.273 176.300 0.179 0.000 1.026 113 R CA -0.931 55.271 56.100 0.171 0.000 0.901 113 R CB 1.278 31.649 30.300 0.119 0.000 1.243 113 R HN 0.430 nan 8.270 nan 0.000 0.463 114 I N 1.767 122.440 120.570 0.171 0.000 2.353 114 I HA 0.362 4.533 4.170 0.001 0.000 0.293 114 I C -0.629 175.619 176.117 0.217 0.000 0.992 114 I CA -0.296 61.108 61.300 0.173 0.000 1.268 114 I CB 0.711 38.788 38.000 0.129 0.000 1.387 114 I HN 0.712 nan 8.210 nan 0.000 0.478 115 H N 5.116 124.251 119.070 0.108 0.000 2.966 115 H HA 0.270 4.826 4.556 0.001 0.000 0.347 115 H C -0.627 174.784 175.328 0.139 0.000 1.048 115 H CA -0.290 55.816 56.048 0.096 0.000 1.295 115 H CB 1.038 30.841 29.762 0.069 0.000 1.744 115 H HN 0.591 nan 8.280 nan 0.000 0.513 116 D N 3.986 124.195 120.400 -0.318 0.000 2.811 116 D HA -0.166 4.475 4.640 0.001 0.000 0.231 116 D C 1.095 177.416 176.300 0.034 0.000 1.157 116 D CA 2.064 55.977 54.000 -0.145 0.000 0.716 116 D CB -1.329 39.405 40.800 -0.110 0.000 1.077 116 D HN 1.177 nan 8.370 nan 0.000 0.428 117 G N -1.359 107.427 108.800 -0.022 0.000 2.143 117 G HA2 -0.343 3.618 3.960 0.001 0.000 0.248 117 G HA3 -0.343 3.618 3.960 0.001 0.000 0.248 117 G C -0.081 174.637 174.900 -0.304 0.000 0.991 117 G CA 0.510 45.529 45.100 -0.136 0.000 0.689 117 G HN 0.488 nan 8.290 nan 0.000 0.522 118 Y N -1.637 118.698 120.300 0.058 0.000 2.462 118 Y HA 0.621 5.172 4.550 0.001 0.000 0.346 118 Y C 0.311 176.271 175.900 0.100 0.000 0.976 118 Y CA -1.272 56.875 58.100 0.079 0.000 1.044 118 Y CB 1.687 40.190 38.460 0.070 0.000 1.230 118 Y HN 0.181 nan 8.280 nan 0.000 0.455 119 L N 3.293 124.677 121.223 0.268 0.000 2.462 119 L HA 0.240 4.580 4.340 0.001 0.000 0.272 119 L C -0.216 176.784 176.870 0.217 0.000 1.166 119 L CA 0.390 55.369 54.840 0.231 0.000 0.880 119 L CB 0.277 42.462 42.059 0.209 0.000 1.142 119 L HN 0.748 nan 8.230 nan 0.000 0.473 120 E N 5.032 125.330 120.200 0.162 0.000 2.266 120 E HA 0.417 4.768 4.350 0.001 0.000 0.268 120 E C -1.226 175.314 176.600 -0.100 0.000 0.879 120 E CA -0.988 55.430 56.400 0.031 0.000 0.762 120 E CB 1.334 31.049 29.700 0.025 0.000 1.199 120 E HN 0.659 nan 8.360 nan 0.000 0.422 121 R N 4.492 124.816 120.500 -0.293 0.000 2.338 121 R HA 0.393 4.734 4.340 0.001 0.000 0.317 121 R C -1.443 174.533 176.300 -0.540 0.000 0.968 121 R CA -0.572 55.156 56.100 -0.620 0.000 0.849 121 R CB 0.558 30.413 30.300 -0.742 0.000 1.128 121 R HN 0.357 nan 8.270 nan 0.000 0.448 122 L N 3.342 124.225 121.223 -0.568 0.000 2.317 122 L HA 0.674 5.014 4.340 0.001 0.000 0.281 122 L C -0.520 175.992 176.870 -0.598 0.000 1.024 122 L CA -0.315 54.166 54.840 -0.597 0.000 0.810 122 L CB 2.007 43.709 42.059 -0.595 0.000 1.240 122 L HN 0.782 nan 8.230 nan 0.000 0.427 123 A N 2.831 125.267 122.820 -0.640 0.000 2.375 123 A HA 0.667 4.988 4.320 0.001 0.000 0.295 123 A C -1.497 175.831 177.584 -0.428 0.000 1.066 123 A CA -0.572 51.239 52.037 -0.378 0.000 0.722 123 A CB 0.860 19.703 19.000 -0.262 0.000 1.206 123 A HN 0.600 nan 8.150 nan 0.000 0.435 124 W N 3.036 124.255 121.300 -0.136 0.000 2.438 124 W HA 0.368 5.029 4.660 0.001 0.000 0.324 124 W C -1.901 174.572 176.519 -0.077 0.000 1.119 124 W CA -1.921 55.366 57.345 -0.097 0.000 1.221 124 W CB 1.801 31.208 29.460 -0.088 0.000 1.253 124 W HN 0.593 nan 8.180 nan 0.000 0.555 125 P HA -0.019 nan 4.420 nan 0.000 0.245 125 P C -0.392 176.949 177.300 0.068 0.000 1.212 125 P CA 0.774 63.912 63.100 0.062 0.000 0.774 125 P CB 0.350 32.067 31.700 0.029 0.000 0.999 126 L N -5.556 115.725 121.223 0.096 0.000 3.041 126 L HA 0.665 5.006 4.340 0.001 0.000 0.278 126 L C -0.581 176.313 176.870 0.039 0.000 1.051 126 L CA -1.128 53.745 54.840 0.056 0.000 0.957 126 L CB 0.046 42.128 42.059 0.038 0.000 1.538 126 L HN -0.393 nan 8.230 nan 0.000 0.393 127 T N -1.025 113.530 114.554 0.002 0.000 2.902 127 T HA 0.520 4.871 4.350 0.001 0.000 0.280 127 T C -0.343 174.320 174.700 -0.062 0.000 0.992 127 T CA 0.613 62.688 62.100 -0.042 0.000 1.015 127 T CB 0.111 68.962 68.868 -0.029 0.000 1.044 127 T HN 0.837 nan 8.240 nan 0.000 0.520 128 D N 0.103 120.439 120.400 -0.107 0.000 2.751 128 D HA -0.143 4.498 4.640 0.001 0.000 0.233 128 D C 0.145 176.394 176.300 -0.086 0.000 1.149 128 D CA 1.026 54.966 54.000 -0.099 0.000 0.682 128 D CB -1.587 39.178 40.800 -0.059 0.000 1.068 128 D HN 0.849 nan 8.370 nan 0.000 0.429 129 A N -0.266 122.488 122.820 -0.111 0.000 2.445 129 A HA 0.574 4.895 4.320 0.001 0.000 0.242 129 A C 1.051 178.611 177.584 -0.040 0.000 1.075 129 A CA 0.346 52.355 52.037 -0.046 0.000 0.777 129 A CB 0.578 19.584 19.000 0.011 0.000 1.013 129 A HN 0.523 nan 8.150 nan 0.000 0.493 130 A N 1.211 124.029 122.820 -0.003 0.000 2.466 130 A HA 0.453 4.773 4.320 0.001 0.000 0.238 130 A C 1.609 179.205 177.584 0.020 0.000 1.074 130 A CA 0.244 52.282 52.037 0.001 0.000 0.774 130 A CB -0.322 18.683 19.000 0.009 0.000 1.015 130 A HN 1.747 nan 8.150 nan 0.000 0.498 131 G N 0.335 109.143 108.800 0.013 0.000 2.462 131 G HA2 -0.217 3.744 3.960 0.001 0.000 0.220 131 G HA3 -0.217 3.744 3.960 0.001 0.000 0.220 131 G C 1.780 176.709 174.900 0.048 0.000 1.121 131 G CA 1.530 46.650 45.100 0.033 0.000 0.758 131 G HN 1.342 nan 8.290 nan 0.000 0.559 132 S N -0.202 115.519 115.700 0.035 0.000 2.419 132 S HA -0.016 4.455 4.470 0.001 0.000 0.235 132 S C 1.064 175.692 174.600 0.047 0.000 1.019 132 S CA 0.639 58.858 58.200 0.032 0.000 0.982 132 S CB -0.338 62.874 63.200 0.020 0.000 0.789 132 S HN 0.038 nan 8.310 nan 0.000 0.490 133 V N 3.080 123.039 119.914 0.075 0.000 2.415 133 V HA 0.269 4.390 4.120 0.001 0.000 0.267 133 V C 0.255 176.444 176.094 0.159 0.000 1.042 133 V CA -0.139 62.225 62.300 0.108 0.000 1.000 133 V CB 0.333 32.242 31.823 0.143 0.000 1.015 133 V HN 0.359 nan 8.190 nan 0.000 0.478 134 K N 6.976 127.401 120.400 0.042 0.000 2.156 134 K HA 0.480 4.800 4.320 0.001 0.000 0.271 134 K C -2.323 174.116 176.600 -0.270 0.000 0.995 134 K CA -1.543 54.713 56.287 -0.051 0.000 0.890 134 K CB 1.486 33.946 32.500 -0.068 0.000 1.073 134 K HN 0.456 nan 8.250 nan 0.000 0.454 135 P HA 0.019 nan 4.420 nan 0.000 0.278 135 P C -0.254 176.709 177.300 -0.561 0.000 1.238 135 P CA -0.411 62.103 63.100 -0.977 0.000 0.794 135 P CB 0.821 31.506 31.700 -1.691 0.000 0.955 139 K N 3.977 124.284 120.400 -0.155 0.000 2.383 139 K HA 0.320 4.641 4.320 0.001 0.000 0.286 139 K C -0.546 176.020 176.600 -0.056 0.000 1.051 139 K CA 0.233 56.430 56.287 -0.150 0.000 0.974 139 K CB 0.419 32.723 32.500 -0.325 0.000 0.968 139 K HN 0.508 nan 8.250 nan 0.000 0.475 140 L N 4.501 125.765 121.223 0.067 0.000 2.783 140 L HA 0.464 4.805 4.340 0.001 0.000 0.205 140 L C 0.781 177.818 176.870 0.278 0.000 1.985 140 L CA -1.305 53.629 54.840 0.156 0.000 2.546 140 L CB -0.071 42.089 42.059 0.168 0.000 2.829 140 L HN 0.579 nan 8.230 nan 0.000 0.614 141 I N -0.719 120.013 120.570 0.270 0.000 2.754 141 I HA 0.192 4.363 4.170 0.001 0.000 0.285 141 I C -2.308 173.986 176.117 0.295 0.000 1.166 141 I CA -1.723 59.750 61.300 0.288 0.000 1.417 141 I CB -0.316 37.814 38.000 0.217 0.000 1.382 141 I HN 0.117 nan 8.210 nan 0.000 0.588 142 P HA 0.176 nan 4.420 nan 0.000 0.264 142 P C -0.826 176.455 177.300 -0.031 0.000 1.183 142 P CA 0.345 63.325 63.100 -0.199 0.000 0.763 142 P CB 0.640 32.227 31.700 -0.188 0.000 0.807 143 A N 2.907 125.696 122.820 -0.052 0.000 2.594 143 A HA 0.507 4.827 4.320 0.001 0.000 0.296 143 A C -0.563 177.051 177.584 0.050 0.000 1.056 143 A CA -0.497 51.569 52.037 0.049 0.000 0.693 143 A CB 1.027 20.081 19.000 0.091 0.000 1.278 143 A HN 0.539 nan 8.150 nan 0.000 0.408 144 D N -0.844 119.617 120.400 0.101 0.000 2.520 144 D HA 0.319 4.960 4.640 0.001 0.000 0.223 144 D C -0.006 176.336 176.300 0.070 0.000 1.186 144 D CA 0.711 54.753 54.000 0.070 0.000 0.821 144 D CB 0.558 41.394 40.800 0.060 0.000 1.072 144 D HN 0.974 nan 8.370 nan 0.000 0.518 145 S N -0.173 115.585 115.700 0.097 0.000 2.605 145 S HA 0.381 4.852 4.470 0.001 0.000 0.279 145 S C -1.344 173.310 174.600 0.091 0.000 1.166 145 S CA -0.965 57.284 58.200 0.081 0.000 0.975 145 S CB 0.928 64.164 63.200 0.059 0.000 1.111 145 S HN 0.271 nan 8.310 nan 0.000 0.465 146 L N 3.592 124.868 121.223 0.088 0.000 2.325 146 L HA 0.721 5.061 4.340 0.001 0.000 0.281 146 L C -1.018 175.899 176.870 0.078 0.000 1.004 146 L CA -0.595 54.298 54.840 0.088 0.000 0.823 146 L CB 0.965 43.090 42.059 0.110 0.000 1.236 146 L HN 0.721 nan 8.230 nan 0.000 0.415 147 R N 5.943 126.475 120.500 0.054 0.000 2.599 147 R HA 0.649 4.989 4.340 0.001 0.000 0.295 147 R C -1.328 174.968 176.300 -0.007 0.000 0.963 147 R CA -0.682 55.439 56.100 0.036 0.000 0.883 147 R CB 2.145 32.457 30.300 0.020 0.000 1.171 147 R HN 0.640 nan 8.270 nan 0.000 0.450 148 L N 2.835 124.039 121.223 -0.032 0.000 2.362 148 L HA 0.484 4.824 4.340 0.001 0.000 0.275 148 L C -0.384 176.253 176.870 -0.388 0.000 0.998 148 L CA -0.899 53.812 54.840 -0.216 0.000 0.820 148 L CB 2.054 44.011 42.059 -0.170 0.000 1.270 148 L HN 0.350 nan 8.230 nan 0.000 0.415 149 Q N 2.192 121.699 119.800 -0.489 0.000 2.399 149 Q HA 0.723 5.063 4.340 0.001 0.000 0.276 149 Q C -1.598 174.135 176.000 -0.445 0.000 1.098 149 Q CA -0.359 55.239 55.803 -0.343 0.000 0.827 149 Q CB 2.789 31.529 28.738 0.003 0.000 1.386 149 Q HN 0.310 nan 8.270 nan 0.000 0.443 150 F N 0.543 120.785 119.950 0.487 0.000 2.539 150 F HA 0.386 4.914 4.527 0.001 0.000 0.318 150 F C -1.122 174.761 175.800 0.138 0.000 1.135 150 F CA -0.963 57.203 58.000 0.275 0.000 0.915 150 F CB 1.212 40.333 39.000 0.202 0.000 1.176 150 F HN 0.436 nan 8.300 nan 0.000 0.440 151 Y N 3.775 123.875 120.300 -0.333 0.000 2.335 151 Y HA 0.245 4.795 4.550 0.001 0.000 0.339 151 Y C 0.852 176.594 175.900 -0.263 0.000 0.987 151 Y CA -1.006 56.639 58.100 -0.759 0.000 1.140 151 Y CB 0.882 38.400 38.460 -1.570 0.000 1.173 151 Y HN 0.679 nan 8.280 nan 0.000 0.486 152 D N 2.289 122.398 120.400 -0.486 0.000 2.339 152 D HA 0.180 4.820 4.640 0.001 0.000 0.217 152 D C 1.493 177.618 176.300 -0.292 0.000 1.050 152 D CA 0.776 54.684 54.000 -0.154 0.000 0.856 152 D CB 0.321 41.103 40.800 -0.029 0.000 0.922 152 D HN 0.842 nan 8.370 nan 0.000 0.518 153 G N -1.206 107.191 108.800 -0.673 0.000 2.284 153 G HA2 -0.241 3.720 3.960 0.001 0.000 0.201 153 G HA3 -0.241 3.720 3.960 0.001 0.000 0.201 153 G C 1.051 175.708 174.900 -0.405 0.000 0.998 153 G CA 0.384 45.289 45.100 -0.324 0.000 0.651 153 G HN 0.382 nan 8.290 nan 0.000 0.489 154 T N -0.872 113.266 114.554 -0.694 0.000 3.176 154 T HA 0.403 4.753 4.350 0.001 0.000 0.259 154 T C 0.854 175.317 174.700 -0.395 0.000 0.978 154 T CA 0.685 62.566 62.100 -0.364 0.000 1.050 154 T CB 0.938 69.692 68.868 -0.191 0.000 1.136 154 T HN 0.373 nan 8.240 nan 0.000 0.465 155 R N -0.765 119.388 120.500 -0.578 0.000 2.836 155 R HA 0.463 4.803 4.340 0.001 0.000 0.269 155 R C -1.916 174.224 176.300 -0.268 0.000 1.010 155 R CA -0.794 55.182 56.100 -0.206 0.000 0.930 155 R CB 1.878 32.155 30.300 -0.038 0.000 1.218 155 R HN 0.141 nan 8.270 nan 0.000 0.473 156 W N 2.709 124.122 121.300 0.189 0.000 2.322 156 W HA 0.237 4.898 4.660 0.002 0.000 0.307 156 W C 0.189 176.803 176.519 0.158 0.000 1.220 156 W CA 0.093 57.575 57.345 0.228 0.000 1.210 156 W CB 0.972 30.556 29.460 0.207 0.000 1.223 156 W HN 0.385 nan 8.180 nan 0.000 0.511 157 Q N 1.219 121.273 119.800 0.423 0.000 2.387 157 Q HA 0.357 4.697 4.340 0.001 0.000 0.273 157 Q C 0.265 176.524 176.000 0.433 0.000 1.089 157 Q CA -0.779 55.237 55.803 0.355 0.000 0.824 157 Q CB 2.185 31.083 28.738 0.267 0.000 1.367 157 Q HN 0.626 nan 8.270 nan 0.000 0.443 158 E N 1.151 121.549 120.200 0.329 0.000 2.170 158 E HA 0.049 4.400 4.350 0.001 0.000 0.191 158 E C -0.359 176.514 176.600 0.455 0.000 0.981 158 E CA 0.569 57.152 56.400 0.304 0.000 0.830 158 E CB 0.515 30.331 29.700 0.194 0.000 0.775 158 E HN 0.636 nan 8.360 nan 0.000 0.470 159 S N -0.608 115.343 115.700 0.419 0.000 2.607 159 S HA 0.367 4.838 4.470 0.001 0.000 0.303 159 S C -1.567 173.195 174.600 0.271 0.000 1.086 159 S CA -0.806 57.612 58.200 0.363 0.000 0.995 159 S CB 1.313 64.617 63.200 0.173 0.000 1.084 159 S HN 0.267 nan 8.310 nan 0.000 0.507 160 W N 2.132 123.281 121.300 -0.253 0.000 2.600 160 W HA 0.414 5.075 4.660 0.000 0.000 0.325 160 W C 0.041 176.426 176.519 -0.224 0.000 1.034 160 W CA -0.711 56.376 57.345 -0.430 0.000 1.226 160 W CB 1.863 30.726 29.460 -0.996 0.000 1.379 160 W HN 0.837 nan 8.180 nan 0.000 0.466 161 S N 2.073 117.371 115.700 -0.669 0.000 2.787 161 S HA 0.058 4.529 4.470 0.001 0.000 0.255 161 S C 0.327 174.658 174.600 -0.449 0.000 1.051 161 S CA -0.183 57.774 58.200 -0.404 0.000 1.124 161 S CB 0.394 63.440 63.200 -0.257 0.000 1.104 161 S HN 0.281 nan 8.310 nan 0.000 0.623 162 S N 0.724 115.966 115.700 -0.763 0.000 2.579 162 S HA 0.393 4.864 4.470 0.001 0.000 0.275 162 S C 1.233 175.754 174.600 -0.131 0.000 1.345 162 S CA -0.342 57.610 58.200 -0.413 0.000 1.031 162 S CB 0.919 63.879 63.200 -0.401 0.000 0.892 162 S HN 0.231 nan 8.310 nan 0.000 0.529 163 V N 3.983 123.854 119.914 -0.072 0.000 2.426 163 V HA -0.013 4.107 4.120 0.001 0.000 0.242 163 V C 2.056 178.170 176.094 0.032 0.000 1.036 163 V CA 1.410 63.701 62.300 -0.015 0.000 1.044 163 V CB -0.639 31.167 31.823 -0.029 0.000 0.688 163 V HN 0.790 nan 8.190 nan 0.000 0.462 164 Q N -0.249 119.570 119.800 0.032 0.000 2.390 164 Q HA 0.430 4.771 4.340 0.001 0.000 0.216 164 Q C 1.007 177.068 176.000 0.101 0.000 0.916 164 Q CA 0.720 56.554 55.803 0.052 0.000 0.911 164 Q CB 0.058 28.812 28.738 0.027 0.000 1.035 164 Q HN 0.582 nan 8.270 nan 0.000 0.541 165 A N 1.250 124.152 122.820 0.135 0.000 2.371 165 A HA 0.538 4.859 4.320 0.001 0.000 0.257 165 A C -0.041 177.789 177.584 0.411 0.000 1.089 165 A CA -0.444 51.725 52.037 0.221 0.000 0.794 165 A CB -0.121 18.997 19.000 0.197 0.000 1.029 165 A HN 0.417 nan 8.150 nan 0.000 0.488 166 I N -0.941 119.766 120.570 0.228 0.000 2.797 166 I HA 0.694 4.865 4.170 0.001 0.000 0.307 166 I C -2.754 173.223 176.117 -0.234 0.000 1.033 166 I CA -2.936 58.331 61.300 -0.054 0.000 1.071 166 I CB 1.807 39.721 38.000 -0.142 0.000 1.255 166 I HN 0.285 nan 8.210 nan 0.000 0.445 167 P HA 0.137 nan 4.420 nan 0.000 0.272 167 P C 0.707 177.883 177.300 -0.207 0.000 1.240 167 P CA -0.476 62.276 63.100 -0.580 0.000 0.791 167 P CB 0.950 32.245 31.700 -0.674 0.000 0.978 168 V N -0.347 119.517 119.914 -0.083 0.000 2.488 168 V HA 0.098 4.219 4.120 0.001 0.000 0.246 168 V C 0.949 177.037 176.094 -0.010 0.000 1.046 168 V CA 2.085 64.381 62.300 -0.006 0.000 1.053 168 V CB -0.774 31.105 31.823 0.094 0.000 0.679 168 V HN 0.720 nan 8.190 nan 0.000 0.458 169 A N -1.048 121.759 122.820 -0.023 0.000 2.587 169 A HA 0.751 5.072 4.320 0.001 0.000 0.293 169 A C -1.437 176.213 177.584 0.111 0.000 1.087 169 A CA -0.385 51.669 52.037 0.029 0.000 0.692 169 A CB 2.103 21.098 19.000 -0.009 0.000 1.291 169 A HN -0.059 nan 8.150 nan 0.000 0.407 170 V N 1.424 121.482 119.914 0.241 0.000 2.656 170 V HA 0.628 4.749 4.120 0.001 0.000 0.307 170 V C 0.237 176.526 176.094 0.325 0.000 1.051 170 V CA -0.641 61.811 62.300 0.252 0.000 0.893 170 V CB 1.718 33.609 31.823 0.114 0.000 0.999 170 V HN 1.053 nan 8.190 nan 0.000 0.426 174 L N -0.341 120.900 121.223 0.030 0.000 2.415 174 L HA 0.780 5.121 4.340 0.001 0.000 0.256 174 L C -0.795 176.123 176.870 0.080 0.000 1.010 174 L CA -0.879 54.000 54.840 0.065 0.000 0.826 174 L CB 1.638 43.737 42.059 0.068 0.000 1.405 174 L HN 0.764 nan 8.230 nan 0.000 0.410 175 H N 0.974 120.062 119.070 0.030 0.000 2.519 175 H HA 0.599 5.156 4.556 0.001 0.000 0.316 175 H C -1.349 174.010 175.328 0.052 0.000 1.065 175 H CA -0.026 56.044 56.048 0.037 0.000 1.264 175 H CB 1.695 31.472 29.762 0.025 0.000 1.413 175 H HN 0.848 nan 8.280 nan 0.000 0.465 176 S N 6.204 121.680 115.700 -0.374 0.000 2.454 176 S HA 0.303 4.774 4.470 0.001 0.000 0.306 176 S C -1.733 172.718 174.600 -0.248 0.000 1.100 176 S CA -1.649 56.470 58.200 -0.135 0.000 1.087 176 S CB 1.518 64.773 63.200 0.093 0.000 1.019 176 S HN 0.588 nan 8.310 nan 0.000 0.480 177 P HA -0.101 nan 4.420 nan 0.000 0.218 177 P C 0.942 178.217 177.300 -0.043 0.000 1.149 177 P CA 1.098 64.201 63.100 0.005 0.000 0.817 177 P CB 0.138 31.857 31.700 0.032 0.000 0.785 178 Q N -1.998 117.781 119.800 -0.035 0.000 2.172 178 Q HA -0.106 4.234 4.340 0.001 0.000 0.200 178 Q C 1.401 177.190 176.000 -0.351 0.000 0.964 178 Q CA 1.369 57.056 55.803 -0.193 0.000 0.855 178 Q CB -0.212 28.403 28.738 -0.204 0.000 0.918 178 Q HN 0.384 nan 8.270 nan 0.000 0.444 179 W N -1.373 119.868 121.300 -0.098 0.000 2.942 179 W HA 0.393 5.053 4.660 0.001 0.000 0.260 179 W C 0.908 177.347 176.519 -0.133 0.000 1.101 179 W CA 0.400 57.689 57.345 -0.093 0.000 1.436 179 W CB 0.593 30.007 29.460 -0.076 0.000 0.883 179 W HN 0.212 nan 8.180 nan 0.000 0.646 180 G N 1.253 110.029 108.800 -0.040 0.000 2.466 180 G HA2 -0.270 3.691 3.960 0.001 0.000 0.218 180 G HA3 -0.270 3.691 3.960 0.001 0.000 0.218 180 G C -0.656 174.127 174.900 -0.195 0.000 1.237 180 G CA -0.410 44.585 45.100 -0.176 0.000 0.954 180 G HN 0.092 nan 8.290 nan 0.000 0.580 181 E N 0.146 120.317 120.200 -0.050 0.000 2.194 181 E HA 0.549 4.899 4.350 0.001 0.000 0.284 181 E C -0.191 176.394 176.600 -0.026 0.000 1.035 181 E CA -0.510 55.887 56.400 -0.005 0.000 0.836 181 E CB 0.311 30.043 29.700 0.053 0.000 1.070 181 E HN 0.446 nan 8.360 nan 0.000 0.401 182 I N 4.134 124.677 120.570 -0.046 0.000 2.406 182 I HA 0.265 4.436 4.170 0.001 0.000 0.290 182 I C -0.223 175.842 176.117 -0.086 0.000 0.999 182 I CA -0.600 60.649 61.300 -0.084 0.000 1.124 182 I CB 1.806 39.731 38.000 -0.125 0.000 1.289 182 I HN 0.554 nan 8.210 nan 0.000 0.441 183 E N 6.903 127.030 120.200 -0.122 0.000 2.199 183 E HA 0.543 4.893 4.350 0.001 0.000 0.269 183 E C -1.215 175.247 176.600 -0.231 0.000 0.899 183 E CA -0.844 55.465 56.400 -0.150 0.000 0.772 183 E CB 1.430 31.037 29.700 -0.156 0.000 1.155 183 E HN 0.420 nan 8.360 nan 0.000 0.408 184 R N 4.045 124.375 120.500 -0.283 0.000 2.574 184 R HA 0.440 4.781 4.340 0.001 0.000 0.288 184 R C -0.829 175.151 176.300 -0.534 0.000 1.004 184 R CA -0.884 54.880 56.100 -0.559 0.000 0.895 184 R CB 1.366 31.105 30.300 -0.935 0.000 1.191 184 R HN 0.573 nan 8.270 nan 0.000 0.444 185 I N 2.413 122.655 120.570 -0.546 0.000 2.354 185 I HA 0.416 4.586 4.170 0.001 0.000 0.292 185 I C -0.111 175.796 176.117 -0.350 0.000 0.989 185 I CA -0.694 60.439 61.300 -0.278 0.000 1.188 185 I CB 1.114 39.016 38.000 -0.163 0.000 1.342 185 I HN 0.323 nan 8.210 nan 0.000 0.457 186 W N 6.301 127.597 121.300 -0.007 0.000 2.702 186 W HA 0.462 5.123 4.660 0.000 0.000 0.331 186 W C -0.595 175.914 176.519 -0.017 0.000 1.049 186 W CA -0.737 56.592 57.345 -0.027 0.000 1.230 186 W CB 2.078 31.507 29.460 -0.051 0.000 1.408 186 W HN 0.216 nan 8.180 nan 0.000 0.492 187 L N 3.682 125.015 121.223 0.184 0.000 2.367 187 L HA 0.127 4.467 4.340 0.001 0.000 0.275 187 L C 1.243 178.159 176.870 0.076 0.000 1.129 187 L CA -0.139 54.756 54.840 0.092 0.000 0.839 187 L CB 0.913 42.999 42.059 0.046 0.000 1.133 187 L HN 0.422 nan 8.230 nan 0.000 0.453 188 L N 3.423 124.655 121.223 0.016 0.000 2.477 188 L HA 0.098 4.438 4.340 0.001 0.000 0.220 188 L C 0.967 177.820 176.870 -0.028 0.000 1.106 188 L CA 0.466 55.283 54.840 -0.039 0.000 0.851 188 L CB -0.181 41.810 42.059 -0.113 0.000 0.994 188 L HN 0.726 nan 8.230 nan 0.000 0.462 189 R N -0.802 119.693 120.500 -0.009 0.000 2.433 189 R HA 0.343 4.683 4.340 0.001 0.000 0.274 189 R C 0.209 176.512 176.300 0.006 0.000 1.189 189 R CA 0.112 56.211 56.100 -0.003 0.000 1.307 189 R CB -0.520 29.775 30.300 -0.009 0.000 1.385 189 R HN 0.061 nan 8.270 nan 0.000 0.752 190 G N 2.522 111.328 108.800 0.010 0.000 2.641 190 G HA2 -0.288 3.673 3.960 0.001 0.000 0.254 190 G HA3 -0.288 3.673 3.960 0.001 0.000 0.254 190 G C -2.335 172.570 174.900 0.009 0.000 1.315 190 G CA -0.214 44.892 45.100 0.010 0.000 0.907 190 G HN 0.365 nan 8.290 nan 0.000 0.572 191 P HA 0.348 nan 4.420 nan 0.000 0.274 191 P C -0.552 176.757 177.300 0.014 0.000 1.231 191 P CA -0.048 63.057 63.100 0.009 0.000 0.790 191 P CB 1.161 32.865 31.700 0.006 0.000 0.951 192 Q N 0.000 119.812 119.800 0.020 0.000 2.315 192 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 192 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 192 Q CB 0.000 28.759 28.738 0.034 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481