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 2pbd_1_P DATA FIRST_RESID 1 DATA SEQUENCE AGWNAYIDNL MADGTCQDAA IVGYKDSPSV WAAVPGKTFV NITPAEVGVL DATA SEQUENCE VGKDRSSFYV NGLTLGGQKC SVIRDSLLQD GEFSMDLRTK STGGAPTFNV DATA SEQUENCE TVTKTDKTLV LLMGKEGVHG GLINKKCYEM ASHLRRSQY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.505 177.584 -0.131 0.000 1.274 1 A CA 0.000 51.989 52.037 -0.081 0.000 0.836 1 A CB 0.000 18.952 19.000 -0.079 0.000 0.831 2 G N -1.151 107.581 108.800 -0.113 0.000 3.243 2 G HA2 0.496 4.459 3.960 0.005 0.000 0.248 2 G HA3 0.496 4.459 3.960 0.005 0.000 0.248 2 G C -0.121 174.682 174.900 -0.161 0.000 1.267 2 G CA -0.167 44.817 45.100 -0.193 0.000 0.906 2 G HN 0.813 nan 8.290 nan 0.000 0.592 3 W N 0.151 121.499 121.300 0.079 0.000 2.584 3 W HA 0.085 4.748 4.660 0.005 0.000 0.264 3 W C 2.309 178.942 176.519 0.190 0.000 1.264 3 W CA 0.194 57.617 57.345 0.131 0.000 1.306 3 W CB 0.193 29.713 29.460 0.100 0.000 1.110 3 W HN 0.278 nan 8.180 nan 0.000 0.606 4 N N 0.795 119.676 118.700 0.302 0.000 2.149 4 N HA -0.174 4.570 4.740 0.005 0.000 0.188 4 N C 1.795 177.412 175.510 0.179 0.000 1.019 4 N CA 1.815 54.993 53.050 0.214 0.000 0.857 4 N CB -0.986 37.582 38.487 0.135 0.000 0.997 4 N HN 0.145 nan 8.380 nan 0.000 0.426 5 A N 0.084 122.989 122.820 0.143 0.000 1.978 5 A HA -0.170 4.153 4.320 0.005 0.000 0.220 5 A C 1.858 179.464 177.584 0.038 0.000 1.170 5 A CA 1.057 53.125 52.037 0.052 0.000 0.636 5 A CB -0.798 18.188 19.000 -0.023 0.000 0.810 5 A HN 0.291 nan 8.150 nan 0.000 0.448 6 Y N -0.081 120.266 120.300 0.078 0.000 2.200 6 Y HA -0.157 4.396 4.550 0.005 0.000 0.290 6 Y C 2.304 178.276 175.900 0.119 0.000 1.137 6 Y CA 1.128 59.303 58.100 0.125 0.000 1.163 6 Y CB -0.174 38.457 38.460 0.286 0.000 0.988 6 Y HN 0.207 nan 8.280 nan 0.000 0.518 7 I N 0.000 120.738 120.570 0.279 0.000 2.226 7 I HA -0.271 3.903 4.170 0.005 0.000 0.245 7 I C 1.756 177.935 176.117 0.103 0.000 1.100 7 I CA 1.404 62.814 61.300 0.183 0.000 1.374 7 I CB -1.274 36.830 38.000 0.173 0.000 1.057 7 I HN 0.225 nan 8.210 nan 0.000 0.413 8 D N 0.745 121.189 120.400 0.073 0.000 2.123 8 D HA -0.209 4.434 4.640 0.005 0.000 0.196 8 D C 1.990 178.290 176.300 -0.000 0.000 0.992 8 D CA 1.092 55.108 54.000 0.026 0.000 0.833 8 D CB -0.546 40.259 40.800 0.007 0.000 0.954 8 D HN 0.374 nan 8.370 nan 0.000 0.455 9 N N 0.930 119.610 118.700 -0.032 0.000 2.069 9 N HA -0.144 4.599 4.740 0.005 0.000 0.191 9 N C 2.017 177.517 175.510 -0.017 0.000 1.031 9 N CA 0.825 53.835 53.050 -0.067 0.000 0.852 9 N CB -0.248 38.135 38.487 -0.173 0.000 1.018 9 N HN 0.193 nan 8.380 nan 0.000 0.423 10 L N 0.247 121.488 121.223 0.029 0.000 2.141 10 L HA -0.059 4.284 4.340 0.005 0.000 0.209 10 L C 2.256 179.154 176.870 0.046 0.000 1.094 10 L CA 0.688 55.561 54.840 0.056 0.000 0.763 10 L CB -0.204 41.917 42.059 0.103 0.000 0.908 10 L HN 0.208 nan 8.230 nan 0.000 0.437 11 M N -1.077 118.546 119.600 0.038 0.000 2.556 11 M HA 0.080 4.563 4.480 0.005 0.000 0.245 11 M C 2.313 178.620 176.300 0.012 0.000 1.128 11 M CA 0.624 55.939 55.300 0.026 0.000 1.069 11 M CB -0.769 31.847 32.600 0.027 0.000 1.469 11 M HN 0.211 nan 8.290 nan 0.000 0.494 12 A N 1.378 124.201 122.820 0.005 0.000 1.969 12 A HA -0.161 4.163 4.320 0.005 0.000 0.218 12 A C 1.564 179.147 177.584 -0.001 0.000 1.169 12 A CA 1.957 53.992 52.037 -0.003 0.000 0.635 12 A CB -0.635 18.355 19.000 -0.016 0.000 0.810 12 A HN 0.557 nan 8.150 nan 0.000 0.445 13 D N -2.365 118.038 120.400 0.004 0.000 2.340 13 D HA 0.268 4.911 4.640 0.005 0.000 0.220 13 D C 1.182 177.487 176.300 0.010 0.000 1.039 13 D CA 0.920 54.924 54.000 0.007 0.000 0.866 13 D CB -0.524 40.283 40.800 0.012 0.000 0.913 13 D HN 0.723 nan 8.370 nan 0.000 0.523 14 G N 0.030 108.835 108.800 0.008 0.000 2.179 14 G HA2 -0.365 3.598 3.960 0.005 0.000 0.260 14 G HA3 -0.365 3.598 3.960 0.005 0.000 0.260 14 G C 1.176 176.082 174.900 0.009 0.000 0.977 14 G CA 1.048 46.151 45.100 0.005 0.000 0.641 14 G HN 0.620 nan 8.290 nan 0.000 0.533 15 T N -3.241 111.323 114.554 0.017 0.000 3.043 15 T HA 0.345 4.698 4.350 0.005 0.000 0.263 15 T C 1.124 175.834 174.700 0.018 0.000 1.094 15 T CA 1.018 63.133 62.100 0.025 0.000 1.127 15 T CB 0.151 69.042 68.868 0.038 0.000 0.905 15 T HN 0.621 nan 8.240 nan 0.000 0.490 16 C N 2.304 121.609 119.300 0.008 0.000 2.435 16 C HA 0.547 5.010 4.460 0.005 0.000 0.333 16 C C 1.640 176.601 174.990 -0.048 0.000 1.202 16 C CA -0.851 58.164 59.018 -0.004 0.000 1.830 16 C CB 1.775 29.534 27.740 0.031 0.000 2.326 16 C HN 0.684 nan 8.230 nan 0.000 0.507 17 Q N 0.597 120.329 119.800 -0.114 0.000 2.396 17 Q HA 0.238 4.581 4.340 0.005 0.000 0.209 17 Q C -0.310 175.589 176.000 -0.168 0.000 0.906 17 Q CA 0.666 56.365 55.803 -0.173 0.000 0.927 17 Q CB 0.596 29.144 28.738 -0.316 0.000 1.069 17 Q HN 0.711 nan 8.270 nan 0.000 0.523 18 D N -0.424 119.892 120.400 -0.139 0.000 2.655 18 D HA 0.688 5.331 4.640 0.005 0.000 0.229 18 D C -1.885 174.493 176.300 0.130 0.000 1.229 18 D CA -0.411 53.508 54.000 -0.135 0.000 0.807 18 D CB 2.430 42.899 40.800 -0.552 0.000 1.514 18 D HN 0.213 nan 8.370 nan 0.000 0.444 19 A N 0.471 123.455 122.820 0.273 0.000 2.589 19 A HA 0.865 5.188 4.320 0.005 0.000 0.296 19 A C -1.698 176.075 177.584 0.317 0.000 1.062 19 A CA 0.028 52.262 52.037 0.328 0.000 0.686 19 A CB 1.505 20.613 19.000 0.180 0.000 1.282 19 A HN 0.911 nan 8.150 nan 0.000 0.404 20 A N 1.121 124.040 122.820 0.165 0.000 2.594 20 A HA 0.736 5.059 4.320 0.005 0.000 0.295 20 A C -1.581 175.975 177.584 -0.047 0.000 1.071 20 A CA -0.423 51.652 52.037 0.063 0.000 0.685 20 A CB 1.005 20.016 19.000 0.018 0.000 1.285 20 A HN 0.918 nan 8.150 nan 0.000 0.405 21 I N 1.931 122.462 120.570 -0.065 0.000 2.389 21 I HA 0.471 4.644 4.170 0.005 0.000 0.288 21 I C -0.700 175.170 176.117 -0.412 0.000 0.999 21 I CA -0.647 60.511 61.300 -0.237 0.000 1.129 21 I CB 1.017 38.882 38.000 -0.225 0.000 1.288 21 I HN 0.292 nan 8.210 nan 0.000 0.444 22 V N 5.086 124.671 119.914 -0.548 0.000 2.444 22 V HA 0.564 4.687 4.120 0.005 0.000 0.294 22 V C 0.728 176.259 176.094 -0.937 0.000 1.022 22 V CA -0.730 61.201 62.300 -0.614 0.000 0.850 22 V CB 1.781 33.399 31.823 -0.342 0.000 0.992 22 V HN 0.898 nan 8.190 nan 0.000 0.426 23 G N 2.852 110.754 108.800 -1.497 0.000 2.406 23 G HA2 0.291 4.254 3.960 0.005 0.000 0.251 23 G HA3 0.291 4.254 3.960 0.005 0.000 0.251 23 G C -0.033 174.614 174.900 -0.423 0.000 1.271 23 G CA 0.054 44.388 45.100 -1.277 0.000 0.859 23 G HN 1.055 nan 8.290 nan 0.000 0.540 24 Y N -0.665 119.418 120.300 -0.363 0.000 2.500 24 Y HA 0.534 5.087 4.550 0.005 0.000 0.246 24 Y C 0.543 176.380 175.900 -0.106 0.000 1.146 24 Y CA -0.735 57.250 58.100 -0.193 0.000 1.230 24 Y CB 0.504 38.856 38.460 -0.180 0.000 1.214 24 Y HN 0.244 nan 8.280 nan 0.000 0.526 25 K N 1.083 121.131 120.400 -0.587 0.000 2.435 25 K HA 0.237 4.561 4.320 0.005 0.000 0.251 25 K C -0.750 175.777 176.600 -0.122 0.000 0.954 25 K CA -0.200 55.869 56.287 -0.364 0.000 0.820 25 K CB 2.185 34.384 32.500 -0.503 0.000 1.292 25 K HN 0.064 nan 8.250 nan 0.000 0.436 26 D N 0.260 120.623 120.400 -0.061 0.000 4.271 26 D HA -0.202 4.441 4.640 0.005 0.000 0.214 26 D C -0.672 175.661 176.300 0.055 0.000 1.148 26 D CA 2.183 56.184 54.000 0.003 0.000 2.322 26 D CB -1.031 39.779 40.800 0.016 0.000 1.183 26 D HN 0.404 nan 8.370 nan 0.000 0.405 27 S N 1.572 117.375 115.700 0.172 0.000 2.532 27 S HA 0.503 4.976 4.470 0.005 0.000 0.256 27 S C -2.643 172.135 174.600 0.296 0.000 1.298 27 S CA -0.811 57.515 58.200 0.210 0.000 1.166 27 S CB 2.352 65.639 63.200 0.145 0.000 1.022 27 S HN 0.255 nan 8.310 nan 0.000 0.480 28 P HA 0.287 nan 4.420 nan 0.000 0.279 28 P C -0.503 176.848 177.300 0.085 0.000 1.318 28 P CA 0.054 63.194 63.100 0.067 0.000 0.819 28 P CB 0.424 32.145 31.700 0.034 0.000 0.927 29 S N 1.770 117.516 115.700 0.076 0.000 2.688 29 S HA 0.197 4.670 4.470 0.005 0.000 0.269 29 S C -0.902 173.724 174.600 0.043 0.000 1.060 29 S CA -0.921 57.334 58.200 0.092 0.000 0.844 29 S CB 0.219 63.520 63.200 0.168 0.000 1.095 29 S HN 0.030 nan 8.310 nan 0.000 0.466 30 V N 2.904 122.850 119.914 0.053 0.000 2.421 30 V HA 0.111 4.234 4.120 0.005 0.000 0.271 30 V C 0.626 176.828 176.094 0.180 0.000 1.031 30 V CA 0.112 62.429 62.300 0.027 0.000 1.032 30 V CB -0.407 31.439 31.823 0.040 0.000 1.009 30 V HN 0.886 nan 8.190 nan 0.000 0.477 31 W N 3.444 124.640 121.300 -0.173 0.000 2.453 31 W HA 0.420 5.083 4.660 0.005 0.000 0.289 31 W C 0.899 177.378 176.519 -0.066 0.000 1.215 31 W CA 0.368 57.576 57.345 -0.229 0.000 1.297 31 W CB -0.194 28.881 29.460 -0.640 0.000 1.113 31 W HN 0.633 nan 8.180 nan 0.000 0.551 32 A N -1.116 121.819 122.820 0.191 0.000 2.605 32 A HA 0.794 5.117 4.320 0.005 0.000 0.294 32 A C -1.392 176.279 177.584 0.145 0.000 1.062 32 A CA -0.093 52.062 52.037 0.198 0.000 0.682 32 A CB 0.773 19.952 19.000 0.298 0.000 1.278 32 A HN 0.277 nan 8.150 nan 0.000 0.410 33 A N 0.077 122.981 122.820 0.141 0.000 2.610 33 A HA 0.694 5.017 4.320 0.005 0.000 0.291 33 A C -0.994 176.659 177.584 0.115 0.000 1.086 33 A CA -0.413 51.707 52.037 0.138 0.000 0.677 33 A CB 0.594 19.678 19.000 0.139 0.000 1.278 33 A HN 1.737 nan 8.150 nan 0.000 0.414 34 V N 2.536 122.514 119.914 0.106 0.000 2.485 34 V HA 0.218 4.341 4.120 0.005 0.000 0.287 34 V C -2.012 174.104 176.094 0.038 0.000 1.022 34 V CA -0.444 61.891 62.300 0.059 0.000 1.067 34 V CB 0.440 32.280 31.823 0.028 0.000 0.967 34 V HN 0.705 nan 8.190 nan 0.000 0.479 35 P HA 0.214 nan 4.420 nan 0.000 0.266 35 P C 0.944 178.246 177.300 0.003 0.000 1.195 35 P CA 1.130 64.244 63.100 0.024 0.000 0.768 35 P CB 0.612 32.327 31.700 0.024 0.000 0.838 36 G N 0.804 109.605 108.800 0.002 0.000 2.162 36 G HA2 -0.238 3.725 3.960 0.005 0.000 0.260 36 G HA3 -0.238 3.725 3.960 0.005 0.000 0.260 36 G C 0.607 175.488 174.900 -0.033 0.000 0.976 36 G CA 0.282 45.375 45.100 -0.012 0.000 0.655 36 G HN 0.469 nan 8.290 nan 0.000 0.533 37 K N -0.994 119.378 120.400 -0.046 0.000 2.385 37 K HA 0.610 4.934 4.320 0.005 0.000 0.274 37 K C 1.686 178.226 176.600 -0.100 0.000 0.981 37 K CA 0.393 56.620 56.287 -0.100 0.000 1.400 37 K CB -0.615 31.794 32.500 -0.151 0.000 2.019 37 K HN 0.032 nan 8.250 nan 0.000 0.855 38 T N 0.574 115.015 114.554 -0.189 0.000 3.045 38 T HA 0.080 4.433 4.350 0.005 0.000 0.239 38 T C 1.749 176.446 174.700 -0.005 0.000 1.008 38 T CA 0.543 62.554 62.100 -0.147 0.000 1.143 38 T CB -0.192 68.514 68.868 -0.271 0.000 0.894 38 T HN 0.148 nan 8.240 nan 0.000 0.451 39 F N 1.531 121.473 119.950 -0.014 0.000 2.269 39 F HA 0.031 4.562 4.527 0.005 0.000 0.301 39 F C 2.398 178.192 175.800 -0.011 0.000 1.082 39 F CA -0.536 57.454 58.000 -0.016 0.000 1.360 39 F CB -1.397 37.592 39.000 -0.019 0.000 1.041 39 F HN -0.021 nan 8.300 nan 0.000 0.512 40 V N 0.846 120.860 119.914 0.167 0.000 2.660 40 V HA -0.301 3.822 4.120 0.005 0.000 0.257 40 V C 1.152 177.292 176.094 0.077 0.000 1.088 40 V CA 2.225 64.586 62.300 0.102 0.000 1.106 40 V CB -0.706 31.159 31.823 0.070 0.000 0.686 40 V HN 0.399 nan 8.190 nan 0.000 0.481 41 N N -0.700 118.046 118.700 0.077 0.000 2.268 41 N HA 0.315 5.058 4.740 0.005 0.000 0.204 41 N C 0.133 175.677 175.510 0.057 0.000 1.124 41 N CA -0.227 52.856 53.050 0.056 0.000 0.838 41 N CB 0.181 38.693 38.487 0.041 0.000 0.994 41 N HN 0.414 nan 8.380 nan 0.000 0.489 42 I N 1.616 122.228 120.570 0.070 0.000 2.775 42 I HA -0.087 4.086 4.170 0.005 0.000 0.290 42 I C 1.059 177.188 176.117 0.020 0.000 1.203 42 I CA 0.367 61.692 61.300 0.043 0.000 1.433 42 I CB 0.419 38.428 38.000 0.016 0.000 1.354 42 I HN 0.185 nan 8.210 nan 0.000 0.579 43 T N 2.996 117.557 114.554 0.013 0.000 2.944 43 T HA 0.389 4.742 4.350 0.005 0.000 0.284 43 T C -1.937 172.762 174.700 -0.002 0.000 1.010 43 T CA -1.928 60.177 62.100 0.009 0.000 1.025 43 T CB 1.748 70.624 68.868 0.013 0.000 1.079 43 T HN 0.277 nan 8.240 nan 0.000 0.516 44 P HA -0.002 nan 4.420 nan 0.000 0.218 44 P C 1.589 178.888 177.300 -0.001 0.000 1.148 44 P CA 1.289 64.389 63.100 -0.000 0.000 0.822 44 P CB -0.299 31.405 31.700 0.007 0.000 0.784 45 A N 0.112 122.934 122.820 0.003 0.000 1.933 45 A HA -0.220 4.103 4.320 0.005 0.000 0.218 45 A C 2.145 179.729 177.584 0.000 0.000 1.175 45 A CA 1.605 53.644 52.037 0.003 0.000 0.628 45 A CB -1.125 17.879 19.000 0.007 0.000 0.814 45 A HN 0.189 nan 8.150 nan 0.000 0.444 46 E N -0.385 119.814 120.200 -0.003 0.000 2.106 46 E HA -0.094 4.259 4.350 0.005 0.000 0.192 46 E C 1.932 178.514 176.600 -0.030 0.000 0.984 46 E CA 1.107 57.502 56.400 -0.010 0.000 0.806 46 E CB -0.226 29.470 29.700 -0.006 0.000 0.750 46 E HN 0.394 nan 8.360 nan 0.000 0.458 47 V N 0.954 120.845 119.914 -0.039 0.000 2.407 47 V HA -0.215 3.909 4.120 0.005 0.000 0.248 47 V C 2.349 178.414 176.094 -0.048 0.000 1.055 47 V CA 1.975 64.238 62.300 -0.061 0.000 1.049 47 V CB -0.990 30.800 31.823 -0.054 0.000 0.662 47 V HN 0.417 nan 8.190 nan 0.000 0.455 48 G N -0.242 108.545 108.800 -0.021 0.000 2.440 48 G HA2 -0.206 3.758 3.960 0.005 0.000 0.218 48 G HA3 -0.206 3.758 3.960 0.005 0.000 0.218 48 G C 1.651 176.550 174.900 -0.002 0.000 1.154 48 G CA 1.256 46.350 45.100 -0.011 0.000 0.767 48 G HN 0.402 nan 8.290 nan 0.000 0.552 49 V N 0.805 120.727 119.914 0.012 0.000 2.358 49 V HA -0.084 4.039 4.120 0.005 0.000 0.246 49 V C 2.908 179.051 176.094 0.081 0.000 1.047 49 V CA 1.303 63.638 62.300 0.059 0.000 1.035 49 V CB -0.383 31.485 31.823 0.076 0.000 0.658 49 V HN 0.339 nan 8.190 nan 0.000 0.452 50 L N 0.532 121.752 121.223 -0.005 0.000 2.042 50 L HA -0.139 4.204 4.340 0.005 0.000 0.210 50 L C 2.225 179.070 176.870 -0.041 0.000 1.076 50 L CA 1.884 56.691 54.840 -0.055 0.000 0.749 50 L CB -0.533 41.447 42.059 -0.130 0.000 0.893 50 L HN 0.479 nan 8.230 nan 0.000 0.432 51 V N -3.736 116.131 119.914 -0.078 0.000 3.621 51 V HA 0.360 4.483 4.120 0.005 0.000 0.285 51 V C 1.075 177.143 176.094 -0.044 0.000 1.346 51 V CA -0.003 62.227 62.300 -0.116 0.000 1.104 51 V CB -0.868 30.800 31.823 -0.258 0.000 0.913 51 V HN 0.163 nan 8.190 nan 0.000 0.432 52 G N 1.207 110.004 108.800 -0.006 0.000 2.634 52 G HA2 0.273 4.236 3.960 0.005 0.000 0.255 52 G HA3 0.273 4.236 3.960 0.005 0.000 0.255 52 G C 0.701 175.593 174.900 -0.013 0.000 1.205 52 G CA 0.103 45.198 45.100 -0.007 0.000 0.884 52 G HN 0.600 nan 8.290 nan 0.000 0.549 53 K N -0.738 119.648 120.400 -0.024 0.000 2.288 53 K HA -0.035 4.288 4.320 0.005 0.000 0.201 53 K C 0.296 176.857 176.600 -0.065 0.000 1.048 53 K CA 0.634 56.903 56.287 -0.029 0.000 0.956 53 K CB 0.160 32.647 32.500 -0.021 0.000 0.746 53 K HN 0.311 nan 8.250 nan 0.000 0.461 54 D N 1.696 122.035 120.400 -0.102 0.000 2.338 54 D HA 0.038 4.681 4.640 0.005 0.000 0.255 54 D C -0.162 175.920 176.300 -0.364 0.000 1.237 54 D CA -0.209 53.677 54.000 -0.190 0.000 0.883 54 D CB 0.780 41.470 40.800 -0.184 0.000 1.087 54 D HN 0.079 nan 8.370 nan 0.000 0.485 55 R N 2.356 122.638 120.500 -0.364 0.000 2.552 55 R HA 0.120 4.464 4.340 0.005 0.000 0.314 55 R C 1.072 176.967 176.300 -0.675 0.000 1.041 55 R CA -0.023 55.759 56.100 -0.530 0.000 1.076 55 R CB -0.234 30.017 30.300 -0.082 0.000 1.290 55 R HN 0.435 nan 8.270 nan 0.000 0.563 56 S N -2.060 113.275 115.700 -0.608 0.000 2.741 56 S HA 0.083 4.556 4.470 0.005 0.000 0.245 56 S C 1.641 176.054 174.600 -0.311 0.000 1.083 56 S CA -0.003 58.040 58.200 -0.263 0.000 0.873 56 S CB 0.175 63.338 63.200 -0.061 0.000 0.814 56 S HN 0.009 nan 8.310 nan 0.000 0.476 57 S N 2.692 118.161 115.700 -0.386 0.000 2.419 57 S HA 0.024 4.497 4.470 0.005 0.000 0.233 57 S C 1.319 175.837 174.600 -0.137 0.000 1.016 57 S CA 1.421 59.502 58.200 -0.199 0.000 0.974 57 S CB -0.700 62.410 63.200 -0.151 0.000 0.786 57 S HN 0.769 nan 8.310 nan 0.000 0.492 58 F N -0.386 119.445 119.950 -0.198 0.000 2.722 58 F HA 0.141 4.671 4.527 0.005 0.000 0.298 58 F C 1.016 176.659 175.800 -0.261 0.000 1.175 58 F CA -0.419 57.434 58.000 -0.245 0.000 1.462 58 F CB -1.455 37.380 39.000 -0.275 0.000 1.111 58 F HN 0.136 nan 8.300 nan 0.000 0.592 59 Y N -0.598 119.856 120.300 0.256 0.000 2.466 59 Y HA 0.213 4.766 4.550 0.005 0.000 0.272 59 Y C 2.126 178.073 175.900 0.077 0.000 1.169 59 Y CA -0.454 57.740 58.100 0.158 0.000 1.285 59 Y CB -0.740 37.791 38.460 0.118 0.000 1.078 59 Y HN 0.027 nan 8.280 nan 0.000 0.523 60 V N 0.316 120.327 119.914 0.161 0.000 2.244 60 V HA -0.204 3.920 4.120 0.005 0.000 0.244 60 V C 1.151 177.299 176.094 0.089 0.000 1.042 60 V CA 1.978 64.338 62.300 0.099 0.000 1.006 60 V CB -0.241 31.616 31.823 0.057 0.000 0.641 60 V HN 0.478 nan 8.190 nan 0.000 0.446 61 N N -0.595 118.156 118.700 0.085 0.000 2.725 61 N HA 0.219 4.962 4.740 0.005 0.000 0.225 61 N C 0.220 175.769 175.510 0.065 0.000 1.465 61 N CA 0.761 53.849 53.050 0.064 0.000 0.830 61 N CB 0.423 38.936 38.487 0.044 0.000 1.460 61 N HN 0.495 nan 8.380 nan 0.000 0.538 62 G N 0.999 109.848 108.800 0.081 0.000 2.586 62 G HA2 -0.230 3.733 3.960 0.005 0.000 0.308 62 G HA3 -0.230 3.733 3.960 0.005 0.000 0.308 62 G C -0.298 174.630 174.900 0.047 0.000 1.317 62 G CA 0.807 45.938 45.100 0.050 0.000 0.922 62 G HN 0.810 nan 8.290 nan 0.000 0.551 63 L N -3.495 117.728 121.223 -0.000 0.000 2.403 63 L HA 0.979 5.323 4.340 0.005 0.000 0.253 63 L C 0.290 177.159 176.870 -0.002 0.000 1.045 63 L CA -0.137 54.703 54.840 -0.001 0.000 0.845 63 L CB 1.567 43.598 42.059 -0.046 0.000 1.447 63 L HN 1.483 nan 8.230 nan 0.000 0.411 64 T N -0.850 113.709 114.554 0.008 0.000 2.908 64 T HA 0.841 5.194 4.350 0.005 0.000 0.290 64 T C -0.678 174.039 174.700 0.029 0.000 1.034 64 T CA -0.619 61.494 62.100 0.022 0.000 1.010 64 T CB 1.376 70.260 68.868 0.026 0.000 1.068 64 T HN 0.700 nan 8.240 nan 0.000 0.481 65 L N 2.057 123.319 121.223 0.065 0.000 2.404 65 L HA 0.607 4.950 4.340 0.005 0.000 0.272 65 L C 1.135 178.085 176.870 0.134 0.000 0.980 65 L CA -0.806 54.100 54.840 0.110 0.000 0.836 65 L CB 1.605 43.786 42.059 0.203 0.000 1.238 65 L HN 1.183 nan 8.230 nan 0.000 0.408 66 G N 1.947 110.811 108.800 0.107 0.000 2.296 66 G HA2 -0.159 3.805 3.960 0.005 0.000 0.282 66 G HA3 -0.159 3.805 3.960 0.005 0.000 0.282 66 G C 1.003 175.934 174.900 0.051 0.000 1.014 66 G CA 0.781 45.930 45.100 0.082 0.000 0.812 66 G HN 1.383 nan 8.290 nan 0.000 0.508 67 G N -1.699 107.127 108.800 0.045 0.000 2.225 67 G HA2 -0.167 3.796 3.960 0.005 0.000 0.254 67 G HA3 -0.167 3.796 3.960 0.005 0.000 0.254 67 G C 0.436 175.356 174.900 0.033 0.000 0.988 67 G CA 1.138 46.258 45.100 0.033 0.000 0.625 67 G HN 1.803 nan 8.290 nan 0.000 0.527 68 Q N 1.771 121.596 119.800 0.043 0.000 2.293 68 Q HA 0.534 4.877 4.340 0.005 0.000 0.263 68 Q C 0.437 176.464 176.000 0.045 0.000 1.002 68 Q CA -0.014 55.815 55.803 0.043 0.000 0.910 68 Q CB 0.320 29.086 28.738 0.046 0.000 1.185 68 Q HN 0.430 nan 8.270 nan 0.000 0.401 69 K N 3.130 123.550 120.400 0.034 0.000 2.412 69 K HA 0.245 4.569 4.320 0.005 0.000 0.281 69 K C -0.865 175.752 176.600 0.029 0.000 1.027 69 K CA -0.158 56.146 56.287 0.028 0.000 0.989 69 K CB 0.436 32.950 32.500 0.022 0.000 0.935 69 K HN 0.648 nan 8.250 nan 0.000 0.475 70 C N 1.392 120.704 119.300 0.019 0.000 2.898 70 C HA 0.402 4.866 4.460 0.005 0.000 0.304 70 C C -0.097 174.889 174.990 -0.006 0.000 1.237 70 C CA -0.888 58.137 59.018 0.012 0.000 1.529 70 C CB 2.047 29.793 27.740 0.011 0.000 2.021 70 C HN 0.716 nan 8.230 nan 0.000 0.474 71 S N 0.834 116.533 115.700 -0.002 0.000 2.489 71 S HA 0.536 5.009 4.470 0.005 0.000 0.291 71 S C -0.328 174.263 174.600 -0.014 0.000 1.151 71 S CA -0.448 57.757 58.200 0.008 0.000 1.082 71 S CB 1.235 64.453 63.200 0.031 0.000 1.019 71 S HN 0.504 nan 8.310 nan 0.000 0.492 72 V N 4.912 124.813 119.914 -0.021 0.000 2.488 72 V HA 0.205 4.329 4.120 0.005 0.000 0.277 72 V C 0.844 176.993 176.094 0.093 0.000 1.046 72 V CA 0.213 62.480 62.300 -0.055 0.000 0.986 72 V CB 0.450 32.119 31.823 -0.256 0.000 0.989 72 V HN 0.867 nan 8.190 nan 0.000 0.475 73 I N 3.734 124.329 120.570 0.041 0.000 2.685 73 I HA 0.211 4.384 4.170 0.005 0.000 0.251 73 I C 0.964 177.124 176.117 0.071 0.000 1.102 73 I CA 0.527 61.859 61.300 0.054 0.000 1.442 73 I CB 0.187 38.193 38.000 0.011 0.000 1.194 73 I HN 0.488 nan 8.210 nan 0.000 0.448 74 R N 1.060 121.588 120.500 0.046 0.000 2.628 74 R HA 0.374 4.717 4.340 0.005 0.000 0.288 74 R C -1.493 174.835 176.300 0.046 0.000 0.980 74 R CA -0.619 55.514 56.100 0.054 0.000 0.891 74 R CB 2.301 32.614 30.300 0.021 0.000 1.188 74 R HN -0.089 nan 8.270 nan 0.000 0.450 75 D N 0.610 121.068 120.400 0.096 0.000 2.440 75 D HA 0.231 4.874 4.640 0.005 0.000 0.252 75 D C -0.700 175.641 176.300 0.068 0.000 1.180 75 D CA -0.314 53.731 54.000 0.076 0.000 0.894 75 D CB 1.279 42.189 40.800 0.183 0.000 1.111 75 D HN 0.354 nan 8.370 nan 0.000 0.544 76 S N 3.120 118.834 115.700 0.022 0.000 2.809 76 S HA 0.070 4.543 4.470 0.005 0.000 0.248 76 S C 1.189 175.773 174.600 -0.027 0.000 1.071 76 S CA -0.386 57.805 58.200 -0.015 0.000 1.059 76 S CB 0.228 63.404 63.200 -0.041 0.000 0.923 76 S HN 0.464 nan 8.310 nan 0.000 0.516 77 L N 1.430 122.666 121.223 0.021 0.000 2.093 77 L HA 0.179 4.522 4.340 0.005 0.000 0.208 77 L C 1.307 178.270 176.870 0.155 0.000 1.085 77 L CA 1.920 56.798 54.840 0.063 0.000 0.755 77 L CB -0.200 41.865 42.059 0.010 0.000 0.904 77 L HN 0.419 nan 8.230 nan 0.000 0.435 78 L N -0.837 120.439 121.223 0.087 0.000 2.653 78 L HA 0.163 4.506 4.340 0.005 0.000 0.231 78 L C 0.213 177.100 176.870 0.028 0.000 1.153 78 L CA -0.161 54.767 54.840 0.147 0.000 0.933 78 L CB -0.295 41.817 42.059 0.088 0.000 1.175 78 L HN 0.245 nan 8.230 nan 0.000 0.473 79 Q N 0.993 120.599 119.800 -0.322 0.000 2.303 79 Q HA 0.126 4.469 4.340 0.005 0.000 0.257 79 Q C -0.495 174.427 176.000 -1.796 0.000 0.941 79 Q CA -0.699 54.751 55.803 -0.588 0.000 0.931 79 Q CB 1.164 29.674 28.738 -0.380 0.000 1.215 79 Q HN 0.155 nan 8.270 nan 0.000 0.437 80 D N 2.913 122.781 120.400 -0.887 0.000 4.847 80 D HA -0.249 4.395 4.640 0.005 0.000 0.182 80 D C 0.891 176.943 176.300 -0.414 0.000 1.235 80 D CA 1.408 55.215 54.000 -0.322 0.000 0.808 80 D CB -0.602 40.125 40.800 -0.122 0.000 1.100 80 D HN 1.100 nan 8.370 nan 0.000 0.586 81 G N 1.634 110.236 108.800 -0.330 0.000 2.217 81 G HA2 -0.340 3.623 3.960 0.005 0.000 0.246 81 G HA3 -0.340 3.623 3.960 0.005 0.000 0.246 81 G C 0.776 175.659 174.900 -0.027 0.000 0.990 81 G CA 0.542 45.618 45.100 -0.041 0.000 0.627 81 G HN 0.534 nan 8.290 nan 0.000 0.522 82 E N -1.447 118.581 120.200 -0.286 0.000 2.378 82 E HA 0.375 4.729 4.350 0.005 0.000 0.200 82 E C 0.560 177.230 176.600 0.118 0.000 0.882 82 E CA -0.256 56.132 56.400 -0.019 0.000 1.061 82 E CB 0.352 29.993 29.700 -0.098 0.000 1.049 82 E HN 0.427 nan 8.360 nan 0.000 0.494 83 F N 1.822 121.824 119.950 0.087 0.000 2.970 83 F HA -0.234 4.296 4.527 0.005 0.000 0.251 83 F C -0.043 175.784 175.800 0.045 0.000 0.993 83 F CA 0.801 58.825 58.000 0.039 0.000 0.869 83 F CB -1.943 37.064 39.000 0.012 0.000 0.762 83 F HN -0.076 nan 8.300 nan 0.000 0.817 84 S N -0.149 115.640 115.700 0.150 0.000 2.564 84 S HA 0.872 5.345 4.470 0.005 0.000 0.274 84 S C -0.746 173.875 174.600 0.036 0.000 1.124 84 S CA -0.975 57.289 58.200 0.107 0.000 0.869 84 S CB 3.005 66.297 63.200 0.154 0.000 1.105 84 S HN 0.402 nan 8.310 nan 0.000 0.472 85 M N 2.304 121.904 119.600 0.000 0.000 2.386 85 M HA 0.492 4.976 4.480 0.005 0.000 0.293 85 M C -2.233 174.042 176.300 -0.042 0.000 1.120 85 M CA -0.321 54.953 55.300 -0.044 0.000 0.909 85 M CB 1.872 34.404 32.600 -0.113 0.000 1.661 85 M HN 0.781 nan 8.290 nan 0.000 0.452 86 D N 5.158 125.535 120.400 -0.037 0.000 2.256 86 D HA 0.675 5.318 4.640 0.005 0.000 0.246 86 D C -1.114 175.161 176.300 -0.042 0.000 1.042 86 D CA -0.144 53.838 54.000 -0.030 0.000 0.841 86 D CB 2.253 43.041 40.800 -0.021 0.000 1.223 86 D HN 0.429 nan 8.370 nan 0.000 0.470 87 L N 0.882 122.086 121.223 -0.031 0.000 2.303 87 L HA 0.607 4.950 4.340 0.005 0.000 0.256 87 L C -0.198 176.673 176.870 0.002 0.000 1.034 87 L CA -0.944 53.880 54.840 -0.027 0.000 0.832 87 L CB 1.841 43.876 42.059 -0.041 0.000 1.403 87 L HN 0.179 nan 8.230 nan 0.000 0.419 88 R N -0.658 119.846 120.500 0.005 0.000 2.673 88 R HA 0.645 4.988 4.340 0.005 0.000 0.281 88 R C -0.736 175.577 176.300 0.021 0.000 0.991 88 R CA -0.383 55.727 56.100 0.016 0.000 0.896 88 R CB 1.791 32.086 30.300 -0.009 0.000 1.201 88 R HN 0.835 nan 8.270 nan 0.000 0.457 89 T N 0.507 115.087 114.554 0.043 0.000 2.795 89 T HA 0.224 4.578 4.350 0.005 0.000 0.314 89 T C -0.127 174.568 174.700 -0.009 0.000 1.069 89 T CA -0.337 61.788 62.100 0.041 0.000 1.071 89 T CB 0.643 69.571 68.868 0.100 0.000 0.988 89 T HN 0.448 nan 8.240 nan 0.000 0.543 90 K N 1.069 121.468 120.400 -0.001 0.000 2.270 90 K HA 0.564 4.887 4.320 0.005 0.000 0.255 90 K C -0.259 176.330 176.600 -0.018 0.000 0.936 90 K CA -0.778 55.500 56.287 -0.015 0.000 0.809 90 K CB 1.961 34.461 32.500 0.001 0.000 1.131 90 K HN 0.906 nan 8.250 nan 0.000 0.427 91 S N -0.067 115.612 115.700 -0.035 0.000 2.709 91 S HA 0.572 5.045 4.470 0.005 0.000 0.302 91 S C -0.268 174.319 174.600 -0.022 0.000 1.127 91 S CA -0.748 57.434 58.200 -0.031 0.000 0.905 91 S CB 1.595 64.759 63.200 -0.060 0.000 1.151 91 S HN 0.573 nan 8.310 nan 0.000 0.510 92 T N -3.043 111.502 114.554 -0.016 0.000 2.918 92 T HA 0.705 5.058 4.350 0.005 0.000 0.286 92 T C 1.029 175.719 174.700 -0.015 0.000 1.026 92 T CA -0.108 61.985 62.100 -0.012 0.000 1.031 92 T CB 0.686 69.551 68.868 -0.004 0.000 1.046 92 T HN 2.291 nan 8.240 nan 0.000 0.479 93 G N 0.216 109.008 108.800 -0.014 0.000 2.155 93 G HA2 0.127 4.091 3.960 0.005 0.000 0.257 93 G HA3 0.127 4.091 3.960 0.005 0.000 0.257 93 G C 1.147 176.036 174.900 -0.019 0.000 0.983 93 G CA 0.550 45.642 45.100 -0.013 0.000 0.676 93 G HN 2.439 nan 8.290 nan 0.000 0.528 94 G N -1.236 107.547 108.800 -0.028 0.000 2.153 94 G HA2 0.155 4.118 3.960 0.005 0.000 0.252 94 G HA3 0.155 4.118 3.960 0.005 0.000 0.252 94 G C 0.935 175.806 174.900 -0.049 0.000 0.994 94 G CA 1.144 46.222 45.100 -0.037 0.000 0.698 94 G HN 2.345 nan 8.290 nan 0.000 0.521 95 A N 0.354 123.146 122.820 -0.048 0.000 2.466 95 A HA 0.606 4.929 4.320 0.005 0.000 0.238 95 A C -0.969 176.539 177.584 -0.126 0.000 1.074 95 A CA -0.230 51.773 52.037 -0.057 0.000 0.774 95 A CB 0.096 19.078 19.000 -0.031 0.000 1.015 95 A HN 0.265 nan 8.150 nan 0.000 0.498 96 P HA 0.253 nan 4.420 nan 0.000 0.269 96 P C 0.005 176.892 177.300 -0.689 0.000 1.209 96 P CA 0.191 63.074 63.100 -0.362 0.000 0.776 96 P CB 0.557 32.069 31.700 -0.312 0.000 0.876 97 T N -1.064 113.041 114.554 -0.749 0.000 2.930 97 T HA 0.796 5.149 4.350 0.005 0.000 0.290 97 T C -0.878 173.281 174.700 -0.901 0.000 1.052 97 T CA -0.606 61.029 62.100 -0.775 0.000 1.017 97 T CB 0.849 69.534 68.868 -0.305 0.000 1.137 97 T HN 0.089 nan 8.240 nan 0.000 0.511 98 F N -0.051 119.892 119.950 -0.012 0.000 2.578 98 F HA 0.516 5.046 4.527 0.005 0.000 0.311 98 F C -0.003 175.792 175.800 -0.008 0.000 1.094 98 F CA -1.265 56.728 58.000 -0.012 0.000 0.923 98 F CB 1.639 40.626 39.000 -0.022 0.000 1.230 98 F HN 0.514 nan 8.300 nan 0.000 0.450 99 N N 0.525 119.327 118.700 0.171 0.000 2.530 99 N HA 0.597 5.340 4.740 0.005 0.000 0.273 99 N C -1.232 174.347 175.510 0.115 0.000 1.173 99 N CA -0.178 52.924 53.050 0.086 0.000 0.967 99 N CB 1.217 39.710 38.487 0.009 0.000 1.109 99 N HN 0.296 nan 8.380 nan 0.000 0.453 100 V N 1.019 120.989 119.914 0.094 0.000 2.656 100 V HA 0.524 4.648 4.120 0.005 0.000 0.307 100 V C -0.293 175.836 176.094 0.058 0.000 1.051 100 V CA -0.628 61.747 62.300 0.125 0.000 0.893 100 V CB 2.168 34.092 31.823 0.168 0.000 0.999 100 V HN 0.661 nan 8.190 nan 0.000 0.426 101 T N 3.305 117.890 114.554 0.053 0.000 2.841 101 T HA 0.652 5.005 4.350 0.005 0.000 0.283 101 T C -0.720 173.963 174.700 -0.029 0.000 1.000 101 T CA -0.432 61.676 62.100 0.014 0.000 0.977 101 T CB 1.832 70.723 68.868 0.038 0.000 0.979 101 T HN 0.364 nan 8.240 nan 0.000 0.446 102 V N 3.690 123.569 119.914 -0.059 0.000 2.495 102 V HA 0.701 4.824 4.120 0.005 0.000 0.298 102 V C 0.396 176.464 176.094 -0.043 0.000 1.031 102 V CA -0.811 61.427 62.300 -0.102 0.000 0.871 102 V CB 1.670 33.402 31.823 -0.151 0.000 0.988 102 V HN 1.118 nan 8.190 nan 0.000 0.432 103 T N 1.412 115.945 114.554 -0.035 0.000 2.924 103 T HA 0.693 5.047 4.350 0.005 0.000 0.291 103 T C -0.771 173.910 174.700 -0.031 0.000 1.045 103 T CA -0.950 61.158 62.100 0.015 0.000 1.015 103 T CB 2.316 71.216 68.868 0.053 0.000 1.103 103 T HN 0.584 nan 8.240 nan 0.000 0.496 104 K N 1.485 121.885 120.400 0.000 0.000 2.413 104 K HA 0.543 4.866 4.320 0.005 0.000 0.257 104 K C 0.123 176.658 176.600 -0.109 0.000 0.946 104 K CA -0.540 55.702 56.287 -0.076 0.000 0.823 104 K CB 1.456 33.889 32.500 -0.111 0.000 1.109 104 K HN 0.978 nan 8.250 nan 0.000 0.427 105 T N -0.569 113.957 114.554 -0.046 0.000 2.855 105 T HA 0.149 4.502 4.350 0.005 0.000 0.275 105 T C 0.922 175.594 174.700 -0.048 0.000 1.022 105 T CA -0.181 61.875 62.100 -0.072 0.000 0.977 105 T CB 0.726 69.586 68.868 -0.013 0.000 1.559 105 T HN 0.545 nan 8.240 nan 0.000 0.600 106 D N -0.553 119.802 120.400 -0.075 0.000 2.219 106 D HA 0.028 4.672 4.640 0.005 0.000 0.205 106 D C 1.625 177.804 176.300 -0.202 0.000 0.970 106 D CA 1.136 55.073 54.000 -0.105 0.000 0.851 106 D CB 0.089 40.816 40.800 -0.122 0.000 0.943 106 D HN 0.587 nan 8.370 nan 0.000 0.488 107 K N -1.541 118.723 120.400 -0.228 0.000 2.502 107 K HA 0.149 4.472 4.320 0.005 0.000 0.211 107 K C 0.129 176.377 176.600 -0.587 0.000 1.259 107 K CA 0.233 56.242 56.287 -0.463 0.000 0.983 107 K CB 1.524 33.938 32.500 -0.143 0.000 1.054 107 K HN 0.098 nan 8.250 nan 0.000 0.572 108 T N -1.525 112.884 114.554 -0.241 0.000 2.916 108 T HA 0.590 4.944 4.350 0.005 0.000 0.292 108 T C -0.695 173.985 174.700 -0.033 0.000 1.064 108 T CA -0.908 61.000 62.100 -0.321 0.000 1.011 108 T CB 1.454 69.996 68.868 -0.542 0.000 1.152 108 T HN -0.094 nan 8.240 nan 0.000 0.510 109 L N 1.920 123.040 121.223 -0.171 0.000 2.307 109 L HA 0.675 5.018 4.340 0.005 0.000 0.284 109 L C -0.627 176.110 176.870 -0.222 0.000 1.023 109 L CA -1.333 53.394 54.840 -0.188 0.000 0.810 109 L CB 1.993 43.917 42.059 -0.225 0.000 1.231 109 L HN 0.498 nan 8.230 nan 0.000 0.423 110 V N 4.675 124.498 119.914 -0.152 0.000 2.398 110 V HA 0.439 4.562 4.120 0.005 0.000 0.286 110 V C -0.133 175.868 176.094 -0.156 0.000 1.026 110 V CA -0.444 61.787 62.300 -0.115 0.000 0.868 110 V CB 1.687 33.501 31.823 -0.016 0.000 0.982 110 V HN 0.446 nan 8.190 nan 0.000 0.443 111 L N 6.231 127.312 121.223 -0.236 0.000 2.365 111 L HA 0.695 5.039 4.340 0.005 0.000 0.273 111 L C -0.547 176.236 176.870 -0.145 0.000 1.000 111 L CA -0.101 54.500 54.840 -0.398 0.000 0.819 111 L CB 1.826 43.243 42.059 -1.069 0.000 1.284 111 L HN 0.419 nan 8.230 nan 0.000 0.418 112 L N 3.340 124.591 121.223 0.047 0.000 2.431 112 L HA 0.639 4.982 4.340 0.005 0.000 0.266 112 L C -0.900 176.173 176.870 0.337 0.000 0.978 112 L CA -0.462 54.532 54.840 0.256 0.000 0.822 112 L CB 2.392 44.533 42.059 0.136 0.000 1.310 112 L HN 0.636 nan 8.230 nan 0.000 0.409 113 M N 1.650 121.428 119.600 0.297 0.000 2.253 113 M HA 0.563 5.046 4.480 0.005 0.000 0.314 113 M C 0.046 176.358 176.300 0.019 0.000 1.019 113 M CA -0.379 54.996 55.300 0.124 0.000 0.932 113 M CB 1.899 34.439 32.600 -0.099 0.000 1.606 113 M HN 0.680 nan 8.290 nan 0.000 0.430 114 G N 3.875 112.706 108.800 0.051 0.000 2.569 114 G HA2 0.251 4.214 3.960 0.005 0.000 0.249 114 G HA3 0.251 4.214 3.960 0.005 0.000 0.249 114 G C -0.532 174.348 174.900 -0.033 0.000 1.216 114 G CA -0.540 44.583 45.100 0.038 0.000 0.845 114 G HN 0.758 nan 8.290 nan 0.000 0.568 115 K N -0.071 120.316 120.400 -0.023 0.000 2.187 115 K HA 0.081 4.404 4.320 0.005 0.000 0.247 115 K C 0.614 177.322 176.600 0.181 0.000 1.019 115 K CA -0.181 56.085 56.287 -0.034 0.000 0.893 115 K CB 0.662 33.154 32.500 -0.013 0.000 1.025 115 K HN 0.663 nan 8.250 nan 0.000 0.500 116 E N -0.071 120.304 120.200 0.292 0.000 2.465 116 E HA -0.090 4.263 4.350 0.005 0.000 0.260 116 E C 0.619 177.325 176.600 0.177 0.000 0.980 116 E CA 0.965 57.584 56.400 0.365 0.000 0.927 116 E CB 0.051 29.937 29.700 0.309 0.000 0.934 116 E HN 0.718 nan 8.360 nan 0.000 0.459 117 G N 2.732 111.614 108.800 0.137 0.000 2.205 117 G HA2 -0.282 3.681 3.960 0.005 0.000 0.261 117 G HA3 -0.282 3.681 3.960 0.005 0.000 0.261 117 G C 0.197 175.161 174.900 0.106 0.000 0.980 117 G CA 0.167 45.323 45.100 0.094 0.000 0.632 117 G HN 0.531 nan 8.290 nan 0.000 0.533 118 V N 2.834 122.820 119.914 0.119 0.000 2.508 118 V HA 0.271 4.394 4.120 0.005 0.000 0.281 118 V C 1.157 177.327 176.094 0.126 0.000 1.041 118 V CA -0.689 61.679 62.300 0.114 0.000 1.016 118 V CB 1.182 33.061 31.823 0.094 0.000 0.984 118 V HN 0.417 nan 8.190 nan 0.000 0.478 119 H N 3.676 122.773 119.070 0.045 0.000 2.815 119 H HA 0.048 4.607 4.556 0.005 0.000 0.350 119 H C 1.392 176.746 175.328 0.043 0.000 1.080 119 H CA 0.633 56.704 56.048 0.038 0.000 1.433 119 H CB 1.584 31.362 29.762 0.026 0.000 1.432 119 H HN 0.775 nan 8.280 nan 0.000 0.592 120 G N 3.052 111.508 108.800 -0.573 0.000 2.462 120 G HA2 -0.273 3.691 3.960 0.005 0.000 0.220 120 G HA3 -0.273 3.691 3.960 0.005 0.000 0.220 120 G C 1.624 176.420 174.900 -0.174 0.000 1.121 120 G CA 0.597 45.500 45.100 -0.328 0.000 0.758 120 G HN 0.731 nan 8.290 nan 0.000 0.559 121 G N 0.705 109.443 108.800 -0.104 0.000 2.402 121 G HA2 -0.149 3.814 3.960 0.005 0.000 0.216 121 G HA3 -0.149 3.814 3.960 0.005 0.000 0.216 121 G C 1.723 176.695 174.900 0.119 0.000 1.162 121 G CA 0.762 45.946 45.100 0.141 0.000 0.777 121 G HN 0.446 nan 8.290 nan 0.000 0.539 122 L N 0.031 121.342 121.223 0.147 0.000 2.093 122 L HA 0.053 4.397 4.340 0.005 0.000 0.208 122 L C 2.698 179.615 176.870 0.078 0.000 1.085 122 L CA 1.047 55.949 54.840 0.102 0.000 0.755 122 L CB -0.132 41.991 42.059 0.107 0.000 0.904 122 L HN 0.230 nan 8.230 nan 0.000 0.435 123 I N -0.193 120.416 120.570 0.065 0.000 2.353 123 I HA -0.270 3.903 4.170 0.005 0.000 0.248 123 I C 2.388 178.546 176.117 0.069 0.000 1.119 123 I CA 1.115 62.453 61.300 0.064 0.000 1.417 123 I CB -0.646 37.388 38.000 0.056 0.000 1.078 123 I HN 0.394 nan 8.210 nan 0.000 0.421 124 N N 1.744 120.476 118.700 0.054 0.000 2.084 124 N HA -0.254 4.490 4.740 0.005 0.000 0.190 124 N C 1.905 177.477 175.510 0.104 0.000 1.030 124 N CA 1.611 54.701 53.050 0.066 0.000 0.849 124 N CB -0.058 38.445 38.487 0.027 0.000 1.012 124 N HN 0.315 nan 8.380 nan 0.000 0.423 125 K N 1.187 121.635 120.400 0.081 0.000 2.032 125 K HA -0.171 4.152 4.320 0.005 0.000 0.209 125 K C 2.151 178.839 176.600 0.147 0.000 1.048 125 K CA 1.312 57.658 56.287 0.100 0.000 0.927 125 K CB -0.151 32.391 32.500 0.070 0.000 0.712 125 K HN 0.106 nan 8.250 nan 0.000 0.441 126 K N 0.260 120.729 120.400 0.115 0.000 2.057 126 K HA -0.150 4.173 4.320 0.005 0.000 0.206 126 K C 2.226 178.903 176.600 0.129 0.000 1.050 126 K CA 1.496 57.849 56.287 0.109 0.000 0.935 126 K CB -0.264 32.286 32.500 0.084 0.000 0.715 126 K HN 0.279 nan 8.250 nan 0.000 0.439 127 C N 0.449 119.829 119.300 0.133 0.000 2.440 127 C HA -0.100 4.363 4.460 0.005 0.000 0.278 127 C C 2.528 177.613 174.990 0.158 0.000 1.295 127 C CA 0.564 59.657 59.018 0.126 0.000 1.738 127 C CB -0.979 26.821 27.740 0.100 0.000 1.987 127 C HN 0.623 nan 8.230 nan 0.000 0.492 128 Y N 1.567 121.908 120.300 0.067 0.000 2.242 128 Y HA -0.133 4.420 4.550 0.005 0.000 0.291 128 Y C 2.298 178.254 175.900 0.093 0.000 1.137 128 Y CA 2.210 60.357 58.100 0.079 0.000 1.181 128 Y CB -0.316 38.185 38.460 0.068 0.000 0.989 128 Y HN 0.436 nan 8.280 nan 0.000 0.527 129 E N -0.586 119.751 120.200 0.229 0.000 2.106 129 E HA -0.248 4.105 4.350 0.005 0.000 0.192 129 E C 2.029 178.691 176.600 0.104 0.000 0.984 129 E CA 1.419 57.906 56.400 0.145 0.000 0.806 129 E CB -0.226 29.563 29.700 0.149 0.000 0.750 129 E HN 0.452 nan 8.360 nan 0.000 0.458 130 M N 0.957 120.629 119.600 0.119 0.000 2.132 130 M HA -0.053 4.431 4.480 0.005 0.000 0.263 130 M C 2.087 178.488 176.300 0.168 0.000 1.065 130 M CA 1.720 57.122 55.300 0.171 0.000 1.122 130 M CB -0.308 32.398 32.600 0.177 0.000 1.365 130 M HN 0.056 nan 8.290 nan 0.000 0.411 131 A N -1.141 121.717 122.820 0.063 0.000 1.933 131 A HA -0.121 4.202 4.320 0.005 0.000 0.218 131 A C 2.251 179.810 177.584 -0.042 0.000 1.175 131 A CA 2.143 54.184 52.037 0.006 0.000 0.628 131 A CB -1.116 17.849 19.000 -0.058 0.000 0.814 131 A HN 0.587 nan 8.150 nan 0.000 0.444 132 S N -1.113 114.515 115.700 -0.121 0.000 2.356 132 S HA -0.195 4.278 4.470 0.005 0.000 0.223 132 S C 1.907 176.521 174.600 0.024 0.000 1.032 132 S CA 1.634 59.768 58.200 -0.110 0.000 1.005 132 S CB -0.548 62.560 63.200 -0.153 0.000 0.867 132 S HN 0.891 nan 8.310 nan 0.000 0.449 133 H N 1.576 120.661 119.070 0.024 0.000 2.319 133 H HA 0.003 4.561 4.556 0.005 0.000 0.299 133 H C 1.852 177.245 175.328 0.108 0.000 1.092 133 H CA 1.710 57.801 56.048 0.071 0.000 1.302 133 H CB -0.490 29.328 29.762 0.092 0.000 1.373 133 H HN 0.270 nan 8.280 nan 0.000 0.497 134 L N -0.213 121.009 121.223 -0.003 0.000 2.046 134 L HA -0.139 4.204 4.340 0.005 0.000 0.208 134 L C 2.882 179.758 176.870 0.010 0.000 1.077 134 L CA 1.434 56.276 54.840 0.003 0.000 0.747 134 L CB -0.373 41.785 42.059 0.165 0.000 0.896 134 L HN 0.278 nan 8.230 nan 0.000 0.432 135 R N -0.237 120.258 120.500 -0.008 0.000 2.081 135 R HA -0.135 4.208 4.340 0.005 0.000 0.235 135 R C 2.408 178.695 176.300 -0.021 0.000 1.131 135 R CA 1.244 57.331 56.100 -0.021 0.000 0.960 135 R CB -0.243 30.026 30.300 -0.050 0.000 0.856 135 R HN 0.337 nan 8.270 nan 0.000 0.436 136 R N -0.129 120.347 120.500 -0.039 0.000 2.152 136 R HA -0.027 4.316 4.340 0.005 0.000 0.232 136 R C 1.641 177.921 176.300 -0.033 0.000 1.117 136 R CA 1.223 57.305 56.100 -0.029 0.000 0.981 136 R CB 0.028 30.316 30.300 -0.020 0.000 0.870 136 R HN 0.093 nan 8.270 nan 0.000 0.451 137 S N 0.562 116.223 115.700 -0.065 0.000 2.631 137 S HA 0.019 4.493 4.470 0.005 0.000 0.217 137 S C -0.098 174.601 174.600 0.165 0.000 0.958 137 S CA -0.045 58.161 58.200 0.009 0.000 0.920 137 S CB 0.423 63.565 63.200 -0.097 0.000 0.776 137 S HN 0.230 nan 8.310 nan 0.000 0.517 138 Q N -0.949 118.904 119.800 0.089 0.000 2.502 138 Q HA -0.163 4.181 4.340 0.005 0.000 0.273 138 Q C -0.887 175.091 176.000 -0.037 0.000 1.127 138 Q CA 0.894 56.710 55.803 0.021 0.000 0.952 138 Q CB -2.247 26.479 28.738 -0.019 0.000 1.333 138 Q HN 0.620 nan 8.270 nan 0.000 0.494 139 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 139 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 139 Y CA 0.000 58.128 58.100 0.047 0.000 1.940 139 Y CB 0.000 38.559 38.460 0.165 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758