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 1a18_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVEXVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.157 174.990 0.279 0.000 1.270 1 C CA 0.000 59.195 59.018 0.295 0.000 1.963 1 C CB 0.000 27.866 27.740 0.211 0.000 2.134 2 D N 1.679 122.167 120.400 0.147 0.000 2.363 2 D HA 0.258 4.898 4.640 -0.001 0.000 0.220 2 D C 2.065 178.407 176.300 0.071 0.000 0.994 2 D CA 1.257 55.317 54.000 0.100 0.000 0.890 2 D CB 0.400 41.232 40.800 0.053 0.000 0.906 2 D HN 0.754 nan 8.370 nan 0.000 0.530 3 A N -0.580 122.234 122.820 -0.010 0.000 2.119 3 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 3 A C 1.233 178.668 177.584 -0.247 0.000 1.152 3 A CA 0.561 52.483 52.037 -0.192 0.000 0.708 3 A CB -0.414 18.346 19.000 -0.400 0.000 0.805 3 A HN 0.213 nan 8.150 nan 0.000 0.460 4 F N -0.561 119.454 119.950 0.108 0.000 2.698 4 F HA 0.154 4.681 4.527 -0.001 0.000 0.295 4 F C 0.885 176.872 175.800 0.311 0.000 1.124 4 F CA -0.186 57.882 58.000 0.113 0.000 1.426 4 F CB -0.157 38.837 39.000 -0.011 0.000 1.120 4 F HN -0.191 nan 8.300 nan 0.000 0.583 5 V N 1.272 121.406 119.914 0.366 0.000 2.617 5 V HA 0.396 4.516 4.120 -0.001 0.000 0.304 5 V C 0.704 176.953 176.094 0.258 0.000 1.040 5 V CA 0.749 63.211 62.300 0.270 0.000 1.149 5 V CB -0.185 31.720 31.823 0.136 0.000 0.914 5 V HN 0.518 nan 8.190 nan 0.000 0.487 6 G N 4.131 113.039 108.800 0.180 0.000 2.346 6 G HA2 0.193 4.153 3.960 -0.001 0.000 0.294 6 G HA3 0.193 4.153 3.960 -0.001 0.000 0.294 6 G C -0.740 174.045 174.900 -0.191 0.000 1.294 6 G CA -0.410 44.624 45.100 -0.109 0.000 0.962 6 G HN 0.667 nan 8.290 nan 0.000 0.508 7 T N 0.538 114.821 114.554 -0.452 0.000 2.794 7 T HA 0.650 5.000 4.350 -0.001 0.000 0.280 7 T C -1.157 173.232 174.700 -0.518 0.000 0.987 7 T CA 0.073 62.007 62.100 -0.276 0.000 0.993 7 T CB 0.985 69.764 68.868 -0.149 0.000 0.939 7 T HN 0.520 nan 8.240 nan 0.000 0.449 8 W N 1.704 123.040 121.300 0.060 0.000 2.819 8 W HA 0.572 5.231 4.660 -0.001 0.000 0.337 8 W C -0.070 176.580 176.519 0.218 0.000 1.077 8 W CA -1.029 56.390 57.345 0.124 0.000 1.226 8 W CB 1.309 30.831 29.460 0.103 0.000 1.419 8 W HN 0.294 nan 8.180 nan 0.000 0.502 9 K N 2.224 122.862 120.400 0.397 0.000 2.164 9 K HA 0.527 4.847 4.320 -0.001 0.000 0.258 9 K C -0.772 175.915 176.600 0.146 0.000 0.951 9 K CA -1.263 55.171 56.287 0.245 0.000 0.844 9 K CB 2.162 34.727 32.500 0.108 0.000 1.099 9 K HN 0.406 nan 8.250 nan 0.000 0.435 10 L N 3.105 124.268 121.223 -0.100 0.000 2.426 10 L HA 0.040 4.379 4.340 -0.001 0.000 0.271 10 L C 0.411 177.127 176.870 -0.258 0.000 1.169 10 L CA 0.569 55.091 54.840 -0.529 0.000 0.836 10 L CB 1.292 43.057 42.059 -0.491 0.000 1.112 10 L HN 0.565 nan 8.230 nan 0.000 0.465 11 V N 2.680 122.435 119.914 -0.265 0.000 3.480 11 V HA 0.382 4.501 4.120 -0.001 0.000 0.263 11 V C 0.230 176.246 176.094 -0.130 0.000 1.442 11 V CA 0.948 63.169 62.300 -0.131 0.000 1.053 11 V CB 0.707 32.494 31.823 -0.059 0.000 0.846 11 V HN 0.992 nan 8.190 nan 0.000 0.440 12 S N -0.819 114.773 115.700 -0.181 0.000 2.570 12 S HA 0.718 5.188 4.470 -0.001 0.000 0.270 12 S C -0.849 173.644 174.600 -0.178 0.000 1.149 12 S CA 0.055 58.173 58.200 -0.138 0.000 0.837 12 S CB 1.974 65.121 63.200 -0.088 0.000 1.124 12 S HN 0.437 nan 8.310 nan 0.000 0.465 13 S N 0.540 116.162 115.700 -0.129 0.000 2.603 13 S HA 0.569 5.038 4.470 -0.001 0.000 0.274 13 S C -1.974 172.597 174.600 -0.048 0.000 1.168 13 S CA -0.468 57.654 58.200 -0.131 0.000 0.963 13 S CB 1.237 64.333 63.200 -0.173 0.000 1.078 13 S HN 0.770 nan 8.310 nan 0.000 0.477 14 E N 2.737 122.925 120.200 -0.019 0.000 2.256 14 E HA 0.465 4.814 4.350 -0.001 0.000 0.268 14 E C -0.406 176.234 176.600 0.065 0.000 0.877 14 E CA -0.915 55.496 56.400 0.019 0.000 0.757 14 E CB 1.310 31.012 29.700 0.002 0.000 1.183 14 E HN 0.742 nan 8.360 nan 0.000 0.418 15 N N 1.630 120.379 118.700 0.082 0.000 2.741 15 N HA -0.235 4.505 4.740 -0.001 0.000 0.251 15 N C 0.348 175.973 175.510 0.191 0.000 1.112 15 N CA 0.445 53.557 53.050 0.105 0.000 0.750 15 N CB -0.761 37.775 38.487 0.083 0.000 1.119 15 N HN 0.469 nan 8.380 nan 0.000 0.561 16 F N 1.751 121.711 119.950 0.017 0.000 2.146 16 F HA -0.093 4.434 4.527 -0.001 0.000 0.298 16 F C 2.261 178.105 175.800 0.074 0.000 1.096 16 F CA 1.921 59.950 58.000 0.049 0.000 1.275 16 F CB -0.412 38.587 39.000 -0.001 0.000 1.008 16 F HN 0.073 nan 8.300 nan 0.000 0.480 17 D N -0.260 120.137 120.400 -0.006 0.000 2.123 17 D HA -0.210 4.429 4.640 -0.001 0.000 0.196 17 D C 1.895 178.125 176.300 -0.116 0.000 0.992 17 D CA 1.840 55.754 54.000 -0.143 0.000 0.833 17 D CB -0.184 40.562 40.800 -0.090 0.000 0.954 17 D HN 0.319 nan 8.370 nan 0.000 0.455 18 D N -0.971 119.417 120.400 -0.020 0.000 2.117 18 D HA -0.193 4.447 4.640 -0.001 0.000 0.197 18 D C 1.734 178.037 176.300 0.005 0.000 0.987 18 D CA 0.777 54.777 54.000 0.000 0.000 0.829 18 D CB -0.256 40.569 40.800 0.042 0.000 0.961 18 D HN 0.373 nan 8.370 nan 0.000 0.460 19 Y N 1.491 121.744 120.300 -0.078 0.000 2.114 19 Y HA -0.180 4.369 4.550 -0.001 0.000 0.284 19 Y C 2.470 178.285 175.900 -0.142 0.000 1.143 19 Y CA 1.423 59.482 58.100 -0.069 0.000 1.135 19 Y CB -0.359 38.100 38.460 -0.002 0.000 0.980 19 Y HN -0.166 nan 8.280 nan 0.000 0.499 20 M N 0.305 119.675 119.600 -0.383 0.000 2.108 20 M HA -0.256 4.223 4.480 -0.001 0.000 0.261 20 M C 2.397 178.513 176.300 -0.306 0.000 1.066 20 M CA 2.084 57.107 55.300 -0.461 0.000 1.107 20 M CB -0.434 31.853 32.600 -0.521 0.000 1.356 20 M HN 0.221 nan 8.290 nan 0.000 0.406 21 K N 0.419 120.689 120.400 -0.218 0.000 2.063 21 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 21 K C 1.717 178.249 176.600 -0.114 0.000 1.048 21 K CA 1.400 57.609 56.287 -0.130 0.000 0.928 21 K CB 0.010 32.459 32.500 -0.085 0.000 0.713 21 K HN 0.245 nan 8.250 nan 0.000 0.442 22 E N 0.506 120.619 120.200 -0.145 0.000 2.072 22 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 22 E C 2.045 178.581 176.600 -0.107 0.000 0.985 22 E CA 1.479 57.810 56.400 -0.115 0.000 0.801 22 E CB -0.288 29.349 29.700 -0.105 0.000 0.750 22 E HN 0.408 nan 8.360 nan 0.000 0.452 23 V N -1.860 117.931 119.914 -0.206 0.000 3.141 23 V HA 0.154 4.273 4.120 -0.001 0.000 0.265 23 V C 1.299 177.418 176.094 0.042 0.000 1.126 23 V CA 1.299 63.569 62.300 -0.050 0.000 1.141 23 V CB -0.587 31.092 31.823 -0.240 0.000 0.743 23 V HN 0.288 nan 8.190 nan 0.000 0.492 24 G N -0.389 108.392 108.800 -0.032 0.000 2.167 24 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.194 24 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.194 24 G C -0.142 174.748 174.900 -0.015 0.000 1.027 24 G CA -0.128 44.973 45.100 0.003 0.000 0.717 24 G HN 0.841 nan 8.290 nan 0.000 0.501 25 V N 0.856 120.729 119.914 -0.068 0.000 2.555 25 V HA 0.597 4.716 4.120 -0.001 0.000 0.286 25 V C 1.592 177.671 176.094 -0.026 0.000 1.044 25 V CA 0.238 62.502 62.300 -0.061 0.000 1.026 25 V CB 1.324 33.069 31.823 -0.129 0.000 0.981 25 V HN 0.831 nan 8.190 nan 0.000 0.480 26 G N 2.636 111.447 108.800 0.019 0.000 2.432 26 G HA2 0.097 4.056 3.960 -0.001 0.000 0.239 26 G HA3 0.097 4.056 3.960 -0.001 0.000 0.239 26 G C 0.455 175.408 174.900 0.089 0.000 1.291 26 G CA -0.073 45.068 45.100 0.068 0.000 0.863 26 G HN 0.712 nan 8.290 nan 0.000 0.560 27 F N 3.019 122.955 119.950 -0.022 0.000 2.045 27 F HA -0.299 4.227 4.527 -0.001 0.000 0.297 27 F C 2.630 178.418 175.800 -0.019 0.000 1.114 27 F CA 2.822 60.807 58.000 -0.025 0.000 1.207 27 F CB -0.334 38.657 39.000 -0.015 0.000 0.964 27 F HN 0.467 nan 8.300 nan 0.000 0.486 28 A N -0.233 122.791 122.820 0.340 0.000 1.851 28 A HA -0.261 4.058 4.320 -0.001 0.000 0.216 28 A C 2.263 179.890 177.584 0.071 0.000 1.195 28 A CA 3.097 55.264 52.037 0.215 0.000 0.622 28 A CB -1.733 17.386 19.000 0.198 0.000 0.831 28 A HN 0.582 nan 8.150 nan 0.000 0.444 29 T N -2.525 112.079 114.554 0.084 0.000 2.833 29 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 29 T C 1.940 176.567 174.700 -0.121 0.000 1.054 29 T CA 1.331 63.487 62.100 0.094 0.000 1.135 29 T CB -0.362 68.633 68.868 0.211 0.000 0.869 29 T HN 0.461 nan 8.240 nan 0.000 0.466 30 R N 0.998 121.405 120.500 -0.156 0.000 2.096 30 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 30 R C 2.159 178.288 176.300 -0.285 0.000 1.127 30 R CA 1.099 57.039 56.100 -0.266 0.000 0.968 30 R CB -0.000 30.139 30.300 -0.269 0.000 0.861 30 R HN 0.289 nan 8.270 nan 0.000 0.440 31 K N -0.212 120.034 120.400 -0.256 0.000 2.076 31 K HA -0.021 4.299 4.320 -0.001 0.000 0.204 31 K C 2.046 178.563 176.600 -0.139 0.000 1.051 31 K CA 0.822 56.985 56.287 -0.207 0.000 0.949 31 K CB -0.372 32.010 32.500 -0.197 0.000 0.726 31 K HN 0.078 nan 8.250 nan 0.000 0.443 32 V N 1.788 121.631 119.914 -0.118 0.000 2.515 32 V HA -0.161 3.958 4.120 -0.001 0.000 0.250 32 V C 2.448 178.396 176.094 -0.243 0.000 1.058 32 V CA 1.795 64.059 62.300 -0.060 0.000 1.064 32 V CB -0.851 31.048 31.823 0.127 0.000 0.675 32 V HN 0.240 nan 8.190 nan 0.000 0.461 33 A N 0.795 123.265 122.820 -0.584 0.000 1.897 33 A HA 0.005 4.324 4.320 -0.001 0.000 0.215 33 A C 2.406 179.896 177.584 -0.157 0.000 1.181 33 A CA 1.643 53.233 52.037 -0.744 0.000 0.620 33 A CB -1.102 17.388 19.000 -0.850 0.000 0.821 33 A HN 0.506 nan 8.150 nan 0.000 0.443 34 G N -0.821 107.928 108.800 -0.086 0.000 2.443 34 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.219 34 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.219 34 G C 1.466 176.374 174.900 0.014 0.000 1.131 34 G CA 0.997 46.132 45.100 0.058 0.000 0.775 34 G HN 0.476 nan 8.290 nan 0.000 0.547 35 M N 0.774 120.360 119.600 -0.022 0.000 2.618 35 M HA 0.290 4.769 4.480 -0.001 0.000 0.240 35 M C 1.233 177.537 176.300 0.007 0.000 1.123 35 M CA -0.171 55.124 55.300 -0.007 0.000 1.060 35 M CB 0.394 32.993 32.600 -0.002 0.000 1.535 35 M HN 0.190 nan 8.290 nan 0.000 0.507 36 A N 1.246 124.073 122.820 0.010 0.000 2.327 36 A HA 0.387 4.706 4.320 -0.001 0.000 0.283 36 A C -0.010 177.576 177.584 0.004 0.000 1.127 36 A CA -0.448 51.612 52.037 0.038 0.000 0.810 36 A CB 0.464 19.519 19.000 0.092 0.000 1.066 36 A HN 0.206 nan 8.150 nan 0.000 0.492 37 K N 3.715 124.123 120.400 0.013 0.000 2.562 37 K HA 0.290 4.610 4.320 -0.001 0.000 0.206 37 K C -2.792 173.828 176.600 0.033 0.000 1.033 37 K CA -1.389 54.888 56.287 -0.017 0.000 1.029 37 K CB 1.298 33.785 32.500 -0.021 0.000 1.393 37 K HN 0.611 nan 8.250 nan 0.000 0.539 38 P HA 0.107 nan 4.420 nan 0.000 0.272 38 P C -0.693 176.726 177.300 0.198 0.000 1.240 38 P CA -0.449 62.735 63.100 0.140 0.000 0.791 38 P CB 0.656 32.460 31.700 0.173 0.000 0.978 39 N N 0.732 119.545 118.700 0.188 0.000 2.696 39 N HA 0.284 5.024 4.740 -0.001 0.000 0.246 39 N C -0.307 175.317 175.510 0.191 0.000 1.057 39 N CA -0.290 52.882 53.050 0.203 0.000 0.867 39 N CB 0.265 38.830 38.487 0.129 0.000 1.141 39 N HN 0.444 nan 8.380 nan 0.000 0.517 40 M N 2.995 122.728 119.600 0.222 0.000 2.227 40 M HA 0.263 4.742 4.480 -0.001 0.000 0.349 40 M C -0.898 175.528 176.300 0.210 0.000 1.443 40 M CA 0.305 55.670 55.300 0.109 0.000 1.110 40 M CB 0.131 32.629 32.600 -0.171 0.000 1.773 40 M HN 0.346 nan 8.290 nan 0.000 0.463 41 I N 7.438 128.101 120.570 0.155 0.000 2.405 41 I HA 0.333 4.502 4.170 -0.001 0.000 0.280 41 I C -0.630 175.573 176.117 0.144 0.000 1.027 41 I CA -0.419 60.976 61.300 0.158 0.000 1.161 41 I CB 0.836 38.887 38.000 0.086 0.000 1.300 41 I HN 0.637 nan 8.210 nan 0.000 0.463 42 I N 4.834 125.535 120.570 0.219 0.000 2.396 42 I HA 0.410 4.579 4.170 -0.001 0.000 0.292 42 I C 0.415 176.605 176.117 0.122 0.000 0.999 42 I CA 0.017 61.415 61.300 0.164 0.000 1.310 42 I CB 1.725 39.854 38.000 0.216 0.000 1.404 42 I HN 0.584 nan 8.210 nan 0.000 0.496 43 S N 5.209 120.937 115.700 0.047 0.000 2.579 43 S HA 0.797 5.266 4.470 -0.001 0.000 0.272 43 S C -1.343 173.231 174.600 -0.043 0.000 1.141 43 S CA -0.542 57.665 58.200 0.012 0.000 0.843 43 S CB 1.964 65.162 63.200 -0.003 0.000 1.122 43 S HN 0.298 nan 8.310 nan 0.000 0.468 44 V N 3.057 122.947 119.914 -0.041 0.000 2.841 44 V HA 0.686 4.806 4.120 -0.001 0.000 0.310 44 V C -0.964 175.093 176.094 -0.063 0.000 1.090 44 V CA -0.822 61.434 62.300 -0.074 0.000 0.930 44 V CB 2.122 33.918 31.823 -0.045 0.000 1.014 44 V HN 0.909 nan 8.190 nan 0.000 0.425 45 N N 2.211 120.861 118.700 -0.082 0.000 2.621 45 N HA 0.486 5.225 4.740 -0.001 0.000 0.271 45 N C 0.166 175.636 175.510 -0.066 0.000 1.181 45 N CA 0.910 53.922 53.050 -0.063 0.000 0.805 45 N CB 1.776 40.226 38.487 -0.061 0.000 1.351 45 N HN 1.157 nan 8.380 nan 0.000 0.539 46 G N 3.580 112.350 108.800 -0.050 0.000 2.531 46 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.274 46 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.274 46 G C 0.247 175.113 174.900 -0.057 0.000 1.159 46 G CA 0.657 45.730 45.100 -0.045 0.000 0.969 46 G HN 0.624 nan 8.290 nan 0.000 0.554 47 D N 0.294 120.658 120.400 -0.060 0.000 2.328 47 D HA 0.355 4.994 4.640 -0.001 0.000 0.226 47 D C 0.817 177.047 176.300 -0.118 0.000 1.066 47 D CA 0.155 54.115 54.000 -0.067 0.000 0.861 47 D CB 0.293 41.068 40.800 -0.042 0.000 0.912 47 D HN 0.463 nan 8.370 nan 0.000 0.521 48 L N 1.261 122.396 121.223 -0.147 0.000 2.280 48 L HA 0.351 4.690 4.340 -0.001 0.000 0.287 48 L C -0.882 175.793 176.870 -0.324 0.000 1.023 48 L CA -0.837 53.864 54.840 -0.232 0.000 0.819 48 L CB 1.739 43.694 42.059 -0.173 0.000 1.212 48 L HN -0.189 nan 8.230 nan 0.000 0.420 49 V N 3.287 122.845 119.914 -0.593 0.000 2.472 49 V HA 0.595 4.714 4.120 -0.001 0.000 0.290 49 V C 0.172 175.793 176.094 -0.789 0.000 1.037 49 V CA -0.536 61.345 62.300 -0.698 0.000 0.908 49 V CB 1.523 32.801 31.823 -0.909 0.000 0.985 49 V HN 0.799 nan 8.190 nan 0.000 0.454 50 T N 5.590 119.919 114.554 -0.375 0.000 2.840 50 T HA 0.655 5.005 4.350 -0.001 0.000 0.287 50 T C -0.882 173.796 174.700 -0.038 0.000 0.991 50 T CA -0.377 61.609 62.100 -0.190 0.000 0.964 50 T CB 0.569 69.365 68.868 -0.120 0.000 0.954 50 T HN 0.452 nan 8.240 nan 0.000 0.438 51 I N 5.146 125.759 120.570 0.073 0.000 2.359 51 I HA 0.456 4.625 4.170 -0.001 0.000 0.284 51 I C 0.368 176.534 176.117 0.081 0.000 1.018 51 I CA -0.788 60.571 61.300 0.099 0.000 1.173 51 I CB 1.199 39.290 38.000 0.151 0.000 1.326 51 I HN 0.432 nan 8.210 nan 0.000 0.462 52 R N 4.447 124.986 120.500 0.066 0.000 2.295 52 R HA 0.454 4.794 4.340 -0.001 0.000 0.324 52 R C -0.678 175.664 176.300 0.071 0.000 0.968 52 R CA -0.196 55.941 56.100 0.062 0.000 0.837 52 R CB 1.567 31.896 30.300 0.049 0.000 1.133 52 R HN 0.583 nan 8.270 nan 0.000 0.450 53 S N 3.175 118.920 115.700 0.074 0.000 2.437 53 S HA 0.287 4.757 4.470 -0.001 0.000 0.305 53 S C -1.037 173.618 174.600 0.091 0.000 1.109 53 S CA -0.654 57.601 58.200 0.090 0.000 1.099 53 S CB 1.003 64.263 63.200 0.099 0.000 1.004 53 S HN 0.651 nan 8.310 nan 0.000 0.475 54 E N 2.519 122.779 120.200 0.100 0.000 2.185 54 E HA 0.504 4.853 4.350 -0.001 0.000 0.261 54 E C -1.132 175.531 176.600 0.104 0.000 0.879 54 E CA -0.515 55.938 56.400 0.087 0.000 0.756 54 E CB 1.939 31.681 29.700 0.070 0.000 1.152 54 E HN 0.445 nan 8.360 nan 0.000 0.416 55 S N 1.111 116.877 115.700 0.109 0.000 2.661 55 S HA 0.300 4.770 4.470 -0.001 0.000 0.285 55 S C 0.630 175.304 174.600 0.123 0.000 1.138 55 S CA -0.518 57.762 58.200 0.134 0.000 0.855 55 S CB 1.659 64.979 63.200 0.200 0.000 1.136 55 S HN 0.398 nan 8.310 nan 0.000 0.484 56 T N 1.955 116.590 114.554 0.136 0.000 3.055 56 T HA 0.052 4.402 4.350 -0.001 0.000 0.265 56 T C 1.197 175.999 174.700 0.170 0.000 1.111 56 T CA 0.847 63.019 62.100 0.120 0.000 1.118 56 T CB -0.333 68.598 68.868 0.105 0.000 0.909 56 T HN 0.535 nan 8.240 nan 0.000 0.501 57 F N 1.773 121.749 119.950 0.044 0.000 2.123 57 F HA 0.389 4.915 4.527 -0.001 0.000 0.289 57 F C 0.700 176.525 175.800 0.041 0.000 1.099 57 F CA 0.410 58.437 58.000 0.046 0.000 1.234 57 F CB 0.303 39.341 39.000 0.063 0.000 1.034 57 F HN -0.124 nan 8.300 nan 0.000 0.479 58 K N 0.176 120.531 120.400 -0.075 0.000 2.580 58 K HA 0.186 4.506 4.320 -0.001 0.000 0.258 58 K C -1.859 174.736 176.600 -0.009 0.000 0.936 58 K CA -0.491 55.689 56.287 -0.178 0.000 0.852 58 K CB 0.811 33.055 32.500 -0.427 0.000 1.329 58 K HN 0.125 nan 8.250 nan 0.000 0.430 59 N N 2.204 120.897 118.700 -0.012 0.000 2.408 59 N HA 0.185 4.925 4.740 -0.001 0.000 0.257 59 N C -0.924 174.599 175.510 0.021 0.000 1.064 59 N CA -0.240 52.824 53.050 0.024 0.000 0.952 59 N CB 1.354 39.853 38.487 0.019 0.000 1.093 59 N HN 0.530 nan 8.380 nan 0.000 0.490 60 T N -0.861 113.721 114.554 0.046 0.000 2.912 60 T HA 0.496 4.845 4.350 -0.001 0.000 0.288 60 T C -0.626 174.107 174.700 0.056 0.000 1.030 60 T CA -0.940 61.189 62.100 0.048 0.000 1.020 60 T CB 2.335 71.241 68.868 0.062 0.000 1.056 60 T HN 0.474 nan 8.240 nan 0.000 0.480 61 E N 1.700 121.934 120.200 0.058 0.000 2.291 61 E HA 0.533 4.883 4.350 -0.001 0.000 0.276 61 E C -1.346 175.303 176.600 0.081 0.000 0.896 61 E CA -1.022 55.415 56.400 0.061 0.000 0.774 61 E CB 1.493 31.217 29.700 0.040 0.000 1.227 61 E HN 0.857 nan 8.360 nan 0.000 0.413 62 I N 0.502 121.136 120.570 0.107 0.000 2.498 62 I HA 0.639 4.809 4.170 -0.001 0.000 0.290 62 I C -0.840 175.344 176.117 0.111 0.000 1.032 62 I CA -0.711 60.675 61.300 0.144 0.000 1.073 62 I CB 2.257 40.404 38.000 0.244 0.000 1.251 62 I HN 0.196 nan 8.210 nan 0.000 0.426 63 S N 5.734 121.438 115.700 0.006 0.000 2.482 63 S HA 0.893 5.362 4.470 -0.001 0.000 0.303 63 S C -0.782 173.689 174.600 -0.215 0.000 1.091 63 S CA -0.534 57.585 58.200 -0.135 0.000 1.057 63 S CB 1.418 64.547 63.200 -0.119 0.000 1.031 63 S HN 0.672 nan 8.310 nan 0.000 0.485 64 F N -0.354 119.358 119.950 -0.397 0.000 2.773 64 F HA 0.686 5.213 4.527 -0.001 0.000 0.314 64 F C -1.381 174.262 175.800 -0.262 0.000 1.160 64 F CA -1.341 56.353 58.000 -0.509 0.000 0.920 64 F CB 0.957 39.349 39.000 -1.013 0.000 1.323 64 F HN 0.247 nan 8.300 nan 0.000 0.457 65 K N 1.580 121.983 120.400 0.006 0.000 2.203 65 K HA 0.645 4.965 4.320 -0.001 0.000 0.251 65 K C -1.060 175.667 176.600 0.211 0.000 0.944 65 K CA -0.888 55.409 56.287 0.017 0.000 0.829 65 K CB 2.355 34.865 32.500 0.017 0.000 1.125 65 K HN 0.593 nan 8.250 nan 0.000 0.430 66 L N 1.099 122.418 121.223 0.161 0.000 2.461 66 L HA 0.070 4.410 4.340 -0.001 0.000 0.272 66 L C 1.401 178.350 176.870 0.132 0.000 1.197 66 L CA 0.792 55.745 54.840 0.188 0.000 0.836 66 L CB 0.306 42.437 42.059 0.120 0.000 1.105 66 L HN 1.058 nan 8.230 nan 0.000 0.477 67 G N 2.340 111.212 108.800 0.121 0.000 2.196 67 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.268 67 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.268 67 G C -0.022 174.937 174.900 0.098 0.000 0.975 67 G CA 0.202 45.356 45.100 0.089 0.000 0.648 67 G HN 0.392 nan 8.290 nan 0.000 0.538 68 V N 0.889 120.887 119.914 0.141 0.000 2.378 68 V HA 0.412 4.531 4.120 -0.001 0.000 0.288 68 V C 0.611 176.841 176.094 0.227 0.000 1.016 68 V CA -0.930 61.458 62.300 0.146 0.000 0.840 68 V CB 1.731 33.629 31.823 0.125 0.000 0.994 68 V HN 0.436 nan 8.190 nan 0.000 0.431 69 E N 4.345 124.640 120.200 0.159 0.000 2.452 69 E HA 0.218 4.568 4.350 -0.001 0.000 0.261 69 E C -1.047 175.696 176.600 0.239 0.000 0.987 69 E CA 0.080 56.560 56.400 0.134 0.000 0.926 69 E CB 0.502 30.230 29.700 0.046 0.000 0.934 69 E HN 0.571 nan 8.360 nan 0.000 0.452 70 F N 1.257 121.212 119.950 0.008 0.000 2.643 70 F HA 0.481 5.008 4.527 -0.001 0.000 0.314 70 F C -0.924 174.881 175.800 0.008 0.000 1.096 70 F CA -1.390 56.621 58.000 0.019 0.000 0.953 70 F CB 0.991 40.018 39.000 0.044 0.000 1.345 70 F HN 0.112 nan 8.300 nan 0.000 0.468 71 D N 1.492 121.973 120.400 0.135 0.000 2.210 71 D HA 0.307 4.946 4.640 -0.001 0.000 0.249 71 D C -1.041 175.307 176.300 0.079 0.000 1.078 71 D CA 0.084 54.098 54.000 0.023 0.000 0.875 71 D CB 1.954 42.788 40.800 0.057 0.000 1.175 71 D HN 0.777 nan 8.370 nan 0.000 0.440 72 E N 1.970 122.148 120.200 -0.037 0.000 2.331 72 E HA 0.289 4.638 4.350 -0.001 0.000 0.275 72 E C -1.345 175.235 176.600 -0.033 0.000 0.895 72 E CA -0.686 55.720 56.400 0.010 0.000 0.753 72 E CB 1.589 31.263 29.700 -0.043 0.000 1.216 72 E HN 0.190 nan 8.360 nan 0.000 0.434 73 I N 4.340 124.907 120.570 -0.005 0.000 2.337 73 I HA 0.130 4.299 4.170 -0.001 0.000 0.285 73 I C 0.942 177.039 176.117 -0.034 0.000 1.041 73 I CA -0.405 60.876 61.300 -0.032 0.000 1.199 73 I CB 0.253 38.245 38.000 -0.013 0.000 1.370 73 I HN 0.626 nan 8.210 nan 0.000 0.470 74 T N 2.249 116.756 114.554 -0.079 0.000 2.734 74 T HA 0.273 4.622 4.350 -0.001 0.000 0.314 74 T C 1.508 176.200 174.700 -0.013 0.000 1.057 74 T CA 0.149 62.214 62.100 -0.058 0.000 1.047 74 T CB 1.129 69.917 68.868 -0.134 0.000 0.991 74 T HN 0.590 nan 8.240 nan 0.000 0.540 75 A N 1.231 124.080 122.820 0.048 0.000 1.940 75 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 75 A C 1.912 179.559 177.584 0.105 0.000 1.176 75 A CA 1.609 53.704 52.037 0.096 0.000 0.631 75 A CB -0.924 18.228 19.000 0.254 0.000 0.814 75 A HN 0.992 nan 8.150 nan 0.000 0.446 76 D N -0.970 119.499 120.400 0.115 0.000 2.323 76 D HA -0.016 4.624 4.640 -0.001 0.000 0.239 76 D C -0.645 175.657 176.300 0.004 0.000 1.129 76 D CA 0.656 54.715 54.000 0.098 0.000 0.865 76 D CB -0.551 40.278 40.800 0.047 0.000 0.913 76 D HN 0.425 nan 8.370 nan 0.000 0.517 77 D N 0.161 120.546 120.400 -0.025 0.000 2.945 77 D HA -0.175 4.464 4.640 -0.001 0.000 0.225 77 D C -0.153 176.103 176.300 -0.074 0.000 1.158 77 D CA 0.506 54.479 54.000 -0.044 0.000 0.805 77 D CB -1.264 39.521 40.800 -0.025 0.000 1.098 77 D HN 0.501 nan 8.370 nan 0.000 0.426 78 R N 0.720 121.134 120.500 -0.144 0.000 2.410 78 R HA 0.327 4.667 4.340 -0.001 0.000 0.288 78 R C 0.736 176.923 176.300 -0.187 0.000 1.051 78 R CA -0.315 55.648 56.100 -0.229 0.000 1.021 78 R CB 1.451 31.431 30.300 -0.533 0.000 1.032 78 R HN -0.068 nan 8.270 nan 0.000 0.481 79 K N 3.720 124.051 120.400 -0.115 0.000 2.281 79 K HA 0.237 4.557 4.320 -0.001 0.000 0.272 79 K C -0.639 175.933 176.600 -0.048 0.000 1.048 79 K CA -0.417 55.833 56.287 -0.062 0.000 0.898 79 K CB 0.804 33.300 32.500 -0.007 0.000 1.128 79 K HN 0.462 nan 8.250 nan 0.000 0.460 80 V N 0.542 120.400 119.914 -0.093 0.000 3.113 80 V HA 0.628 4.748 4.120 -0.001 0.000 0.316 80 V C -1.045 174.995 176.094 -0.090 0.000 1.125 80 V CA -1.120 61.149 62.300 -0.052 0.000 1.026 80 V CB 1.920 33.653 31.823 -0.150 0.000 1.080 80 V HN 0.463 nan 8.190 nan 0.000 0.444 81 K N 1.874 122.234 120.400 -0.067 0.000 2.293 81 K HA 0.680 5.000 4.320 -0.001 0.000 0.267 81 K C -0.682 175.767 176.600 -0.251 0.000 1.010 81 K CA 0.011 56.212 56.287 -0.143 0.000 0.875 81 K CB 1.523 33.989 32.500 -0.057 0.000 1.106 81 K HN 0.898 nan 8.250 nan 0.000 0.450 82 S N 2.369 117.740 115.700 -0.548 0.000 2.568 82 S HA 0.658 5.127 4.470 -0.001 0.000 0.302 82 S C -0.699 173.553 174.600 -0.581 0.000 1.082 82 S CA -0.781 57.008 58.200 -0.686 0.000 1.009 82 S CB 1.606 64.141 63.200 -1.108 0.000 1.069 82 S HN 0.603 nan 8.310 nan 0.000 0.500 83 I N 2.379 122.789 120.570 -0.266 0.000 2.627 83 I HA 0.489 4.658 4.170 -0.001 0.000 0.288 83 I C -1.899 174.199 176.117 -0.031 0.000 1.202 83 I CA -0.574 60.702 61.300 -0.040 0.000 1.050 83 I CB 0.749 38.740 38.000 -0.016 0.000 1.264 83 I HN 0.584 nan 8.210 nan 0.000 0.429 84 I N 6.874 127.448 120.570 0.008 0.000 2.404 84 I HA 0.471 4.641 4.170 -0.001 0.000 0.293 84 I C -0.050 176.077 176.117 0.017 0.000 0.992 84 I CA -0.384 60.869 61.300 -0.078 0.000 1.149 84 I CB 2.123 39.918 38.000 -0.341 0.000 1.315 84 I HN 0.570 nan 8.210 nan 0.000 0.446 85 T N 3.238 117.791 114.554 -0.002 0.000 2.916 85 T HA 0.537 4.887 4.350 -0.001 0.000 0.292 85 T C -0.716 173.987 174.700 0.006 0.000 1.064 85 T CA -0.799 61.314 62.100 0.022 0.000 1.011 85 T CB 2.172 71.050 68.868 0.017 0.000 1.152 85 T HN 0.269 nan 8.240 nan 0.000 0.510 86 L N 2.544 123.782 121.223 0.025 0.000 2.353 86 L HA 0.469 4.808 4.340 -0.001 0.000 0.269 86 L C -0.687 176.204 176.870 0.035 0.000 1.085 86 L CA -0.203 54.655 54.840 0.030 0.000 0.938 86 L CB -0.272 41.820 42.059 0.056 0.000 1.312 86 L HN 0.753 nan 8.230 nan 0.000 0.429 87 D N 3.357 123.771 120.400 0.024 0.000 2.303 87 D HA 0.443 5.083 4.640 -0.001 0.000 0.236 87 D C 0.923 177.244 176.300 0.035 0.000 1.068 87 D CA 0.414 54.430 54.000 0.025 0.000 0.830 87 D CB 1.625 42.433 40.800 0.013 0.000 1.109 87 D HN 0.717 nan 8.370 nan 0.000 0.496 88 G N 2.914 111.736 108.800 0.036 0.000 2.305 88 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.287 88 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.287 88 G C 1.075 176.008 174.900 0.056 0.000 1.036 88 G CA 0.682 45.805 45.100 0.038 0.000 0.887 88 G HN 1.398 nan 8.290 nan 0.000 0.505 89 G N -2.361 106.484 108.800 0.074 0.000 2.184 89 G HA2 0.172 4.132 3.960 -0.001 0.000 0.264 89 G HA3 0.172 4.132 3.960 -0.001 0.000 0.264 89 G C 0.637 175.659 174.900 0.203 0.000 0.975 89 G CA 1.358 46.526 45.100 0.112 0.000 0.642 89 G HN 2.385 nan 8.290 nan 0.000 0.536 90 A N -0.444 122.468 122.820 0.153 0.000 2.350 90 A HA 0.809 5.129 4.320 -0.001 0.000 0.324 90 A C -0.238 177.339 177.584 -0.013 0.000 1.118 90 A CA -0.700 51.433 52.037 0.161 0.000 0.783 90 A CB 1.354 20.409 19.000 0.090 0.000 1.236 90 A HN 0.836 nan 8.150 nan 0.000 0.457 91 L N 2.522 123.595 121.223 -0.251 0.000 2.407 91 L HA 0.294 4.634 4.340 -0.001 0.000 0.282 91 L C -0.353 176.404 176.870 -0.188 0.000 1.110 91 L CA 0.570 55.208 54.840 -0.337 0.000 0.863 91 L CB 0.649 42.303 42.059 -0.675 0.000 1.207 91 L HN 0.392 nan 8.230 nan 0.000 0.454 92 V N 5.055 124.905 119.914 -0.107 0.000 2.328 92 V HA 0.356 4.476 4.120 -0.001 0.000 0.278 92 V C 0.083 176.129 176.094 -0.079 0.000 1.021 92 V CA -0.677 61.578 62.300 -0.075 0.000 0.838 92 V CB 1.229 33.030 31.823 -0.037 0.000 0.999 92 V HN 0.726 nan 8.190 nan 0.000 0.447 93 Q N 3.966 123.711 119.800 -0.092 0.000 2.293 93 Q HA 0.693 5.033 4.340 -0.001 0.000 0.261 93 Q C -1.335 174.628 176.000 -0.061 0.000 0.960 93 Q CA -0.446 55.296 55.803 -0.101 0.000 0.882 93 Q CB 2.259 30.916 28.738 -0.135 0.000 1.275 93 Q HN 0.653 nan 8.270 nan 0.000 0.445 94 V N 4.191 124.069 119.914 -0.060 0.000 2.487 94 V HA 0.439 4.559 4.120 -0.001 0.000 0.298 94 V C -1.410 174.663 176.094 -0.035 0.000 1.028 94 V CA -0.369 61.920 62.300 -0.019 0.000 0.860 94 V CB 1.879 33.700 31.823 -0.004 0.000 0.991 94 V HN 0.923 nan 8.190 nan 0.000 0.427 95 Q N 5.649 125.470 119.800 0.034 0.000 2.325 95 Q HA 0.524 4.864 4.340 -0.001 0.000 0.262 95 Q C -1.020 175.141 176.000 0.268 0.000 0.968 95 Q CA -0.428 55.410 55.803 0.058 0.000 0.877 95 Q CB 2.154 30.889 28.738 -0.005 0.000 1.253 95 Q HN 0.697 nan 8.270 nan 0.000 0.448 96 K N 2.857 123.379 120.400 0.204 0.000 2.244 96 K HA 0.610 4.929 4.320 -0.001 0.000 0.260 96 K C -1.220 175.593 176.600 0.354 0.000 0.951 96 K CA -0.629 55.792 56.287 0.224 0.000 0.826 96 K CB 1.401 33.937 32.500 0.059 0.000 1.108 96 K HN 0.608 nan 8.250 nan 0.000 0.433 97 W N 1.422 122.691 121.300 -0.052 0.000 3.707 97 W HA 0.234 4.893 4.660 -0.001 0.000 0.294 97 W C -1.364 175.133 176.519 -0.037 0.000 1.248 97 W CA -0.797 56.520 57.345 -0.045 0.000 1.217 97 W CB 0.555 29.987 29.460 -0.046 0.000 1.306 97 W HN 0.560 nan 8.180 nan 0.000 0.532 98 D N 2.848 123.189 120.400 -0.097 0.000 2.702 98 D HA -0.171 4.468 4.640 -0.001 0.000 0.233 98 D C 1.507 177.630 176.300 -0.295 0.000 1.164 98 D CA 2.775 56.663 54.000 -0.187 0.000 0.638 98 D CB -1.223 39.484 40.800 -0.156 0.000 1.041 98 D HN 1.711 nan 8.370 nan 0.000 0.422 99 G N -0.832 107.821 108.800 -0.245 0.000 2.245 99 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.264 99 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.264 99 G C 0.544 175.245 174.900 -0.330 0.000 0.985 99 G CA 1.067 46.029 45.100 -0.229 0.000 0.625 99 G HN 0.524 nan 8.290 nan 0.000 0.536 100 K N 0.079 120.119 120.400 -0.600 0.000 2.098 100 K HA 0.665 4.985 4.320 -0.001 0.000 0.244 100 K C -0.064 176.135 176.600 -0.668 0.000 1.014 100 K CA 0.229 56.053 56.287 -0.771 0.000 0.917 100 K CB 1.464 33.190 32.500 -1.290 0.000 1.072 100 K HN 0.238 nan 8.250 nan 0.000 0.477 101 S N 0.257 115.703 115.700 -0.425 0.000 2.592 101 S HA 0.241 4.710 4.470 -0.001 0.000 0.275 101 S C -1.469 173.214 174.600 0.138 0.000 1.169 101 S CA -0.616 57.551 58.200 -0.054 0.000 0.958 101 S CB 1.558 64.734 63.200 -0.041 0.000 1.095 101 S HN 0.538 nan 8.310 nan 0.000 0.471 102 T N 2.273 117.038 114.554 0.352 0.000 2.908 102 T HA 0.807 5.156 4.350 -0.001 0.000 0.290 102 T C -0.616 174.203 174.700 0.198 0.000 1.034 102 T CA -0.148 62.139 62.100 0.310 0.000 1.010 102 T CB 1.535 70.652 68.868 0.416 0.000 1.068 102 T HN 0.935 nan 8.240 nan 0.000 0.481 103 T N 1.845 116.491 114.554 0.154 0.000 2.841 103 T HA 0.738 5.088 4.350 -0.001 0.000 0.283 103 T C -0.722 174.004 174.700 0.044 0.000 1.000 103 T CA -0.753 61.391 62.100 0.074 0.000 0.977 103 T CB 0.693 69.588 68.868 0.044 0.000 0.979 103 T HN 0.502 nan 8.240 nan 0.000 0.446 104 I N 2.607 123.177 120.570 -0.000 0.000 2.411 104 I HA 0.426 4.596 4.170 -0.001 0.000 0.284 104 I C -0.024 176.054 176.117 -0.064 0.000 1.012 104 I CA -0.785 60.491 61.300 -0.040 0.000 1.119 104 I CB 1.787 39.764 38.000 -0.038 0.000 1.261 104 I HN 0.573 nan 8.210 nan 0.000 0.448 105 K N 6.687 127.048 120.400 -0.064 0.000 2.183 105 K HA 0.561 4.880 4.320 -0.001 0.000 0.274 105 K C -0.660 175.894 176.600 -0.077 0.000 1.009 105 K CA -0.672 55.577 56.287 -0.063 0.000 0.888 105 K CB 0.996 33.475 32.500 -0.035 0.000 1.078 105 K HN 0.528 nan 8.250 nan 0.000 0.459 106 R N 4.158 124.596 120.500 -0.103 0.000 2.388 106 R HA 0.227 4.567 4.340 -0.001 0.000 0.314 106 R C -0.987 175.356 176.300 0.072 0.000 0.959 106 R CA -0.762 55.279 56.100 -0.099 0.000 0.851 106 R CB 1.462 31.611 30.300 -0.251 0.000 1.168 106 R HN 0.611 nan 8.270 nan 0.000 0.472 107 K N 1.674 122.154 120.400 0.135 0.000 2.435 107 K HA 0.528 4.847 4.320 -0.001 0.000 0.251 107 K C -0.532 176.109 176.600 0.068 0.000 0.954 107 K CA -1.235 55.170 56.287 0.197 0.000 0.820 107 K CB 2.057 34.608 32.500 0.085 0.000 1.292 107 K HN 0.050 nan 8.250 nan 0.000 0.436 108 R N 1.407 121.880 120.500 -0.045 0.000 2.297 108 R HA 0.229 4.568 4.340 -0.001 0.000 0.308 108 R C -1.133 175.125 176.300 -0.070 0.000 1.029 108 R CA -0.490 55.515 56.100 -0.158 0.000 0.929 108 R CB 0.741 30.854 30.300 -0.312 0.000 1.046 108 R HN 0.839 nan 8.270 nan 0.000 0.461 109 D N 1.477 121.850 120.400 -0.045 0.000 2.363 109 D HA 0.360 4.999 4.640 -0.001 0.000 0.258 109 D C 0.646 176.944 176.300 -0.002 0.000 1.259 109 D CA 0.636 54.626 54.000 -0.017 0.000 0.921 109 D CB 0.466 41.263 40.800 -0.006 0.000 1.201 109 D HN 0.696 nan 8.370 nan 0.000 0.524 110 G N 3.673 112.470 108.800 -0.004 0.000 2.523 110 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.271 110 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.271 110 G C 0.582 175.503 174.900 0.034 0.000 1.146 110 G CA 0.332 45.439 45.100 0.012 0.000 0.961 110 G HN 0.558 nan 8.290 nan 0.000 0.549 111 D N 1.258 121.693 120.400 0.058 0.000 2.328 111 D HA 0.200 4.840 4.640 -0.001 0.000 0.221 111 D C 0.624 177.034 176.300 0.184 0.000 1.072 111 D CA 0.510 54.575 54.000 0.108 0.000 0.850 111 D CB 0.188 41.035 40.800 0.078 0.000 0.922 111 D HN 0.404 nan 8.370 nan 0.000 0.516 112 K N 0.420 120.895 120.400 0.124 0.000 2.185 112 K HA 0.479 4.799 4.320 -0.001 0.000 0.240 112 K C -0.651 175.952 176.600 0.006 0.000 0.983 112 K CA -1.141 55.221 56.287 0.124 0.000 0.873 112 K CB 2.197 34.740 32.500 0.070 0.000 1.118 112 K HN 0.021 nan 8.250 nan 0.000 0.441 113 L N 1.510 122.698 121.223 -0.057 0.000 2.353 113 L HA 0.282 4.622 4.340 -0.001 0.000 0.270 113 L C -1.317 175.522 176.870 -0.052 0.000 1.003 113 L CA -0.649 54.030 54.840 -0.269 0.000 0.862 113 L CB 1.407 42.982 42.059 -0.806 0.000 1.221 113 L HN 0.251 nan 8.230 nan 0.000 0.430 114 V N 5.827 125.722 119.914 -0.032 0.000 2.406 114 V HA 0.409 4.529 4.120 -0.001 0.000 0.272 114 V C -0.110 175.981 176.094 -0.004 0.000 1.043 114 V CA -0.539 61.767 62.300 0.010 0.000 0.915 114 V CB 1.528 33.352 31.823 0.001 0.000 0.988 114 V HN 0.462 nan 8.190 nan 0.000 0.466 115 V N 5.675 125.601 119.914 0.020 0.000 2.347 115 V HA 0.439 4.558 4.120 -0.001 0.000 0.280 115 V C 0.172 176.237 176.094 -0.048 0.000 1.021 115 V CA -0.531 61.756 62.300 -0.022 0.000 0.847 115 V CB 1.189 33.014 31.823 0.004 0.000 0.990 115 V HN 0.918 nan 8.190 nan 0.000 0.444 119 M N 3.873 123.655 119.600 0.303 0.000 2.213 119 M HA 0.420 4.899 4.480 -0.001 0.000 0.243 119 M C -0.515 175.849 176.300 0.107 0.000 0.979 119 M CA -0.426 54.998 55.300 0.206 0.000 1.037 119 M CB 1.461 34.151 32.600 0.149 0.000 2.200 119 M HN 0.877 nan 8.290 nan 0.000 0.465 120 K N 1.981 122.420 120.400 0.064 0.000 3.419 120 K HA -0.234 4.085 4.320 -0.001 0.000 0.272 120 K C 0.825 177.450 176.600 0.040 0.000 0.973 120 K CA 0.869 57.175 56.287 0.031 0.000 0.749 120 K CB -1.704 30.800 32.500 0.006 0.000 1.403 120 K HN 1.229 nan 8.250 nan 0.000 0.456 121 G N -1.256 107.574 108.800 0.049 0.000 2.640 121 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.226 121 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.226 121 G C 0.337 175.275 174.900 0.063 0.000 1.222 121 G CA -0.052 45.075 45.100 0.046 0.000 0.729 121 G HN 0.375 nan 8.290 nan 0.000 0.516 122 V N 2.559 122.523 119.914 0.083 0.000 2.599 122 V HA 0.449 4.568 4.120 -0.001 0.000 0.300 122 V C 0.636 176.816 176.094 0.144 0.000 1.034 122 V CA 1.315 63.681 62.300 0.109 0.000 1.115 122 V CB 1.170 33.067 31.823 0.125 0.000 0.934 122 V HN 0.528 nan 8.190 nan 0.000 0.485 123 T N 4.068 118.683 114.554 0.102 0.000 2.841 123 T HA 0.367 4.717 4.350 -0.001 0.000 0.285 123 T C -0.317 174.407 174.700 0.040 0.000 0.991 123 T CA -0.376 61.759 62.100 0.058 0.000 0.966 123 T CB 1.559 70.444 68.868 0.028 0.000 0.962 123 T HN 0.707 nan 8.240 nan 0.000 0.438 124 S N 2.254 117.937 115.700 -0.028 0.000 2.475 124 S HA 0.678 5.147 4.470 -0.001 0.000 0.298 124 S C -0.543 174.024 174.600 -0.055 0.000 1.119 124 S CA -0.449 57.751 58.200 0.001 0.000 1.085 124 S CB 0.643 63.876 63.200 0.056 0.000 1.028 124 S HN 0.643 nan 8.310 nan 0.000 0.489 125 T N 5.447 119.982 114.554 -0.032 0.000 2.847 125 T HA 0.496 4.846 4.350 -0.001 0.000 0.291 125 T C -0.749 173.903 174.700 -0.079 0.000 0.998 125 T CA -0.636 61.433 62.100 -0.050 0.000 0.967 125 T CB 0.819 69.670 68.868 -0.029 0.000 0.954 125 T HN 0.615 nan 8.240 nan 0.000 0.441 126 R N 2.026 122.472 120.500 -0.090 0.000 2.439 126 R HA 0.666 5.005 4.340 -0.001 0.000 0.310 126 R C -1.061 175.201 176.300 -0.063 0.000 0.955 126 R CA -0.785 55.225 56.100 -0.149 0.000 0.853 126 R CB 1.998 32.166 30.300 -0.220 0.000 1.171 126 R HN 0.355 nan 8.270 nan 0.000 0.449 127 V N 4.052 123.885 119.914 -0.134 0.000 2.472 127 V HA 0.438 4.557 4.120 -0.001 0.000 0.290 127 V C -0.740 175.286 176.094 -0.114 0.000 1.037 127 V CA -0.595 61.686 62.300 -0.031 0.000 0.908 127 V CB 0.931 32.739 31.823 -0.025 0.000 0.985 127 V HN 0.570 nan 8.190 nan 0.000 0.454 128 Y N 1.981 122.282 120.300 0.002 0.000 2.630 128 Y HA 0.728 5.277 4.550 -0.001 0.000 0.337 128 Y C 0.234 176.271 175.900 0.229 0.000 1.051 128 Y CA -1.187 56.975 58.100 0.104 0.000 1.121 128 Y CB 1.890 40.418 38.460 0.112 0.000 1.299 128 Y HN 0.748 nan 8.280 nan 0.000 0.498 129 E N -0.318 120.198 120.200 0.526 0.000 2.372 129 E HA 0.466 4.815 4.350 -0.001 0.000 0.279 129 E C -1.502 175.283 176.600 0.309 0.000 0.946 129 E CA -1.303 55.375 56.400 0.463 0.000 0.769 129 E CB 1.444 31.271 29.700 0.212 0.000 1.230 129 E HN 0.472 nan 8.360 nan 0.000 0.442 130 R N 1.113 121.612 120.500 -0.002 0.000 2.494 130 R HA 0.168 4.508 4.340 -0.001 0.000 0.291 130 R C 0.281 176.473 176.300 -0.179 0.000 0.953 130 R CA 0.696 56.555 56.100 -0.401 0.000 1.098 130 R CB 0.267 30.279 30.300 -0.482 0.000 0.911 130 R HN 0.625 nan 8.270 nan 0.000 0.407 131 A N 0.000 122.706 122.820 -0.190 0.000 2.254 131 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 131 A CA 0.000 51.983 52.037 -0.091 0.000 0.836 131 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486