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 1wbc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDDLVDAEGN LVENGGTYYL LPHIWAHGGG IETAKTGNEP cPLTVVRSPN DATA SEQUENCE EVSKGEPIRI SSQFLSLFIP RGSLVALGFA NPPScAASPW WTVVDSPQGP DATA SEQUENCE AVKLSQQKLP EKDILVFKFE KVSHSNIHVY KLLYcQHDEE DVKcDQYIGI DATA SEQUENCE HRDRNGNRRL VVTEENPLEL VLLKAKSETA SSH 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.341 176.300 0.068 0.000 2.045 1 D CA 0.000 54.039 54.000 0.066 0.000 0.868 1 D CB 0.000 40.832 40.800 0.053 0.000 0.688 2 D N -0.199 120.229 120.400 0.046 0.000 2.262 2 D HA -0.041 4.598 4.640 -0.002 0.000 0.212 2 D C -0.048 176.281 176.300 0.047 0.000 0.964 2 D CA 0.407 54.438 54.000 0.053 0.000 0.875 2 D CB 0.268 41.097 40.800 0.048 0.000 0.996 2 D HN 0.230 nan 8.370 nan 0.000 0.497 3 D N 0.673 121.088 120.400 0.024 0.000 2.384 3 D HA 0.304 4.943 4.640 -0.002 0.000 0.244 3 D C 0.074 176.364 176.300 -0.016 0.000 1.251 3 D CA -0.226 53.780 54.000 0.010 0.000 0.961 3 D CB 1.200 41.984 40.800 -0.027 0.000 1.116 3 D HN 0.040 nan 8.370 nan 0.000 0.484 4 L N 0.621 121.814 121.223 -0.049 0.000 2.289 4 L HA 0.434 4.773 4.340 -0.002 0.000 0.285 4 L C -0.636 176.197 176.870 -0.061 0.000 1.049 4 L CA -0.782 54.000 54.840 -0.097 0.000 0.804 4 L CB 1.331 43.234 42.059 -0.260 0.000 1.195 4 L HN -0.003 nan 8.230 nan 0.000 0.428 5 V N 1.164 121.069 119.914 -0.014 0.000 2.604 5 V HA 0.278 4.397 4.120 -0.002 0.000 0.305 5 V C -0.310 175.798 176.094 0.023 0.000 1.043 5 V CA -0.958 61.239 62.300 -0.172 0.000 0.888 5 V CB 1.805 33.193 31.823 -0.724 0.000 0.995 5 V HN 0.816 nan 8.190 nan 0.000 0.429 6 D N 4.394 124.835 120.400 0.067 0.000 2.376 6 D HA 0.384 5.023 4.640 -0.002 0.000 0.281 6 D C 1.284 177.653 176.300 0.116 0.000 1.215 6 D CA 0.213 54.291 54.000 0.130 0.000 1.062 6 D CB 0.540 41.399 40.800 0.098 0.000 1.124 6 D HN 0.491 nan 8.370 nan 0.000 0.550 7 A N -1.170 121.695 122.820 0.074 0.000 2.016 7 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 7 A C 1.469 179.085 177.584 0.053 0.000 1.162 7 A CA 0.730 52.806 52.037 0.065 0.000 0.662 7 A CB -0.594 18.437 19.000 0.051 0.000 0.812 7 A HN 0.585 nan 8.150 nan 0.000 0.450 8 E N -0.620 119.601 120.200 0.034 0.000 2.370 8 E HA 0.317 4.666 4.350 -0.002 0.000 0.194 8 E C 0.904 177.523 176.600 0.031 0.000 1.057 8 E CA 0.083 56.498 56.400 0.025 0.000 1.011 8 E CB -0.233 29.472 29.700 0.007 0.000 1.132 8 E HN 0.623 nan 8.360 nan 0.000 0.450 9 G N 1.883 110.722 108.800 0.064 0.000 2.186 9 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.266 9 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.266 9 G C 0.257 175.151 174.900 -0.009 0.000 0.982 9 G CA 0.314 45.456 45.100 0.071 0.000 0.670 9 G HN 0.282 nan 8.290 nan 0.000 0.533 10 N N -0.530 118.161 118.700 -0.016 0.000 2.463 10 N HA 0.502 5.241 4.740 -0.002 0.000 0.270 10 N C 0.142 175.612 175.510 -0.067 0.000 1.205 10 N CA -0.518 52.506 53.050 -0.044 0.000 0.974 10 N CB 0.829 39.308 38.487 -0.014 0.000 1.197 10 N HN 0.062 nan 8.380 nan 0.000 0.504 11 L N 0.916 122.062 121.223 -0.128 0.000 2.371 11 L HA 0.148 4.487 4.340 -0.002 0.000 0.272 11 L C -0.010 176.874 176.870 0.023 0.000 1.124 11 L CA -0.262 54.479 54.840 -0.165 0.000 0.816 11 L CB 0.924 42.682 42.059 -0.501 0.000 1.129 11 L HN 0.227 nan 8.230 nan 0.000 0.448 12 V N 3.928 123.886 119.914 0.074 0.000 2.377 12 V HA 0.007 4.127 4.120 -0.002 0.000 0.254 12 V C 0.770 176.955 176.094 0.151 0.000 1.060 12 V CA -0.410 61.985 62.300 0.158 0.000 1.068 12 V CB -0.337 31.481 31.823 -0.009 0.000 1.113 12 V HN 0.761 nan 8.190 nan 0.000 0.484 13 E N 4.539 124.885 120.200 0.244 0.000 2.534 13 E HA -0.121 4.228 4.350 -0.002 0.000 0.264 13 E C 0.536 177.161 176.600 0.042 0.000 0.981 13 E CA 0.029 56.562 56.400 0.222 0.000 0.948 13 E CB 0.356 30.176 29.700 0.201 0.000 0.934 13 E HN 0.669 nan 8.360 nan 0.000 0.459 14 N N 2.651 121.357 118.700 0.009 0.000 2.420 14 N HA 0.145 4.884 4.740 -0.002 0.000 0.262 14 N C -0.227 175.251 175.510 -0.053 0.000 1.144 14 N CA 1.035 54.058 53.050 -0.046 0.000 0.952 14 N CB 0.740 39.194 38.487 -0.055 0.000 1.081 14 N HN 0.728 nan 8.380 nan 0.000 0.480 15 G N 2.161 110.916 108.800 -0.075 0.000 2.256 15 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.272 15 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.272 15 G C 0.368 175.241 174.900 -0.044 0.000 1.076 15 G CA 0.106 45.180 45.100 -0.044 0.000 0.882 15 G HN 0.835 nan 8.290 nan 0.000 0.497 16 G N -0.926 107.818 108.800 -0.093 0.000 2.461 16 G HA2 0.812 4.771 3.960 -0.002 0.000 0.329 16 G HA3 0.812 4.771 3.960 -0.002 0.000 0.329 16 G C 0.080 174.974 174.900 -0.009 0.000 1.170 16 G CA 0.253 45.349 45.100 -0.007 0.000 0.935 16 G HN 0.913 nan 8.290 nan 0.000 0.492 17 T N -0.195 114.438 114.554 0.132 0.000 2.767 17 T HA 0.571 4.920 4.350 -0.002 0.000 0.288 17 T C -1.079 173.835 174.700 0.357 0.000 0.963 17 T CA -0.300 61.870 62.100 0.117 0.000 1.019 17 T CB 1.052 69.922 68.868 0.003 0.000 0.923 17 T HN 0.323 nan 8.240 nan 0.000 0.468 18 Y N 0.397 120.610 120.300 -0.146 0.000 2.662 18 Y HA 0.578 5.127 4.550 -0.002 0.000 0.335 18 Y C -0.820 174.947 175.900 -0.222 0.000 1.066 18 Y CA -2.432 55.590 58.100 -0.129 0.000 1.116 18 Y CB 1.338 39.787 38.460 -0.018 0.000 1.308 18 Y HN 0.592 nan 8.280 nan 0.000 0.502 19 Y N 1.038 121.441 120.300 0.171 0.000 2.341 19 Y HA 0.436 4.986 4.550 -0.001 0.000 0.338 19 Y C -0.699 175.313 175.900 0.187 0.000 0.965 19 Y CA -0.853 57.337 58.100 0.149 0.000 1.108 19 Y CB 1.073 39.578 38.460 0.076 0.000 1.180 19 Y HN 0.213 nan 8.280 nan 0.000 0.458 20 L N 5.274 126.713 121.223 0.360 0.000 2.512 20 L HA 0.235 4.574 4.340 -0.002 0.000 0.247 20 L C -0.644 176.403 176.870 0.295 0.000 1.204 20 L CA -0.138 54.902 54.840 0.332 0.000 1.153 20 L CB -0.861 41.419 42.059 0.369 0.000 1.415 20 L HN 0.452 nan 8.230 nan 0.000 0.406 21 L N 2.901 124.277 121.223 0.256 0.000 2.475 21 L HA 0.508 4.847 4.340 -0.002 0.000 0.253 21 L C -1.884 175.108 176.870 0.205 0.000 1.198 21 L CA -1.763 53.204 54.840 0.211 0.000 0.814 21 L CB 0.037 42.200 42.059 0.173 0.000 1.134 21 L HN 0.225 nan 8.230 nan 0.000 0.478 22 P HA 0.181 nan 4.420 nan 0.000 0.285 22 P C 0.501 177.886 177.300 0.141 0.000 1.269 22 P CA -0.463 62.733 63.100 0.160 0.000 0.844 22 P CB 1.299 33.080 31.700 0.136 0.000 1.094 23 H N 1.764 120.821 119.070 -0.021 0.000 2.280 23 H HA -0.088 4.468 4.556 -0.001 0.000 0.294 23 H C 0.392 175.611 175.328 -0.182 0.000 1.064 23 H CA 0.873 56.866 56.048 -0.093 0.000 1.208 23 H CB -0.026 29.673 29.762 -0.105 0.000 1.365 23 H HN 0.190 nan 8.280 nan 0.000 0.511 24 I N 1.605 121.938 120.570 -0.396 0.000 2.598 24 I HA -0.281 3.888 4.170 -0.002 0.000 0.284 24 I C 0.975 176.983 176.117 -0.182 0.000 1.140 24 I CA 0.146 61.138 61.300 -0.514 0.000 1.420 24 I CB -0.031 37.554 38.000 -0.692 0.000 1.387 24 I HN 0.567 nan 8.210 nan 0.000 0.553 25 W N 4.969 126.185 121.300 -0.140 0.000 2.317 25 W HA -0.161 4.497 4.660 -0.003 0.000 0.318 25 W C 1.588 178.116 176.519 0.015 0.000 1.227 25 W CA 1.026 58.342 57.345 -0.049 0.000 1.269 25 W CB -0.803 28.634 29.460 -0.039 0.000 1.155 25 W HN 0.616 nan 8.180 nan 0.000 0.484 26 A N -0.025 122.980 122.820 0.308 0.000 3.077 26 A HA 0.150 4.469 4.320 -0.002 0.000 0.255 26 A C 0.474 178.309 177.584 0.419 0.000 1.728 26 A CA 0.273 52.481 52.037 0.284 0.000 1.383 26 A CB -1.262 17.872 19.000 0.222 0.000 1.097 26 A HN 0.504 nan 8.150 nan 0.000 0.634 27 H N -0.459 118.665 119.070 0.091 0.000 3.680 27 H HA 0.332 4.887 4.556 -0.001 0.000 0.260 27 H C 1.018 176.388 175.328 0.071 0.000 1.183 27 H CA 0.127 56.219 56.048 0.073 0.000 1.159 27 H CB 1.140 30.950 29.762 0.080 0.000 1.567 27 H HN 0.851 nan 8.280 nan 0.000 0.648 28 G N 0.059 108.973 108.800 0.191 0.000 2.331 28 G HA2 0.200 4.159 3.960 -0.002 0.000 0.479 28 G HA3 0.200 4.159 3.960 -0.002 0.000 0.479 28 G C -0.541 174.439 174.900 0.133 0.000 1.262 28 G CA -0.403 44.773 45.100 0.126 0.000 1.029 28 G HN 0.481 nan 8.290 nan 0.000 0.487 29 G N -1.334 107.534 108.800 0.113 0.000 3.561 29 G HA2 0.770 4.730 3.960 -0.002 0.000 0.248 29 G HA3 0.770 4.730 3.960 -0.002 0.000 0.248 29 G C 0.110 175.078 174.900 0.115 0.000 3.909 29 G CA 1.492 46.663 45.100 0.119 0.000 0.463 29 G HN 2.634 nan 8.290 nan 0.000 0.270 30 G N 0.638 109.528 108.800 0.150 0.000 2.341 30 G HA2 0.471 4.430 3.960 -0.002 0.000 0.300 30 G HA3 0.471 4.430 3.960 -0.002 0.000 0.300 30 G C -1.181 173.828 174.900 0.182 0.000 1.706 30 G CA -0.876 44.328 45.100 0.172 0.000 0.916 30 G HN 0.495 nan 8.290 nan 0.000 0.716 31 I N 1.170 121.889 120.570 0.249 0.000 2.437 31 I HA 0.622 4.791 4.170 -0.002 0.000 0.298 31 I C 0.487 176.739 176.117 0.226 0.000 0.984 31 I CA -0.281 61.186 61.300 0.278 0.000 1.214 31 I CB 1.614 39.886 38.000 0.453 0.000 1.365 31 I HN 0.772 nan 8.210 nan 0.000 0.469 32 E N 1.728 122.022 120.200 0.156 0.000 2.390 32 E HA 0.444 4.794 4.350 -0.002 0.000 0.242 32 E C -1.125 175.492 176.600 0.029 0.000 0.907 32 E CA -0.643 55.723 56.400 -0.058 0.000 0.884 32 E CB 2.099 31.767 29.700 -0.054 0.000 1.788 32 E HN 0.461 nan 8.360 nan 0.000 0.427 33 T N 0.108 114.611 114.554 -0.086 0.000 2.965 33 T HA 0.678 5.027 4.350 -0.002 0.000 0.306 33 T C -1.715 172.994 174.700 0.015 0.000 0.991 33 T CA -0.302 61.825 62.100 0.046 0.000 1.001 33 T CB 0.710 69.615 68.868 0.061 0.000 0.984 33 T HN 0.475 nan 8.240 nan 0.000 0.446 34 A N 4.221 127.058 122.820 0.029 0.000 2.340 34 A HA 0.762 5.081 4.320 -0.002 0.000 0.331 34 A C -0.238 177.358 177.584 0.020 0.000 1.140 34 A CA -0.923 51.123 52.037 0.015 0.000 0.801 34 A CB 1.141 20.147 19.000 0.010 0.000 1.234 34 A HN 0.785 nan 8.150 nan 0.000 0.469 35 K N 1.920 122.329 120.400 0.015 0.000 2.263 35 K HA 0.428 4.747 4.320 -0.002 0.000 0.282 35 K C -0.070 176.537 176.600 0.013 0.000 1.089 35 K CA 0.064 56.361 56.287 0.016 0.000 0.907 35 K CB 0.305 32.814 32.500 0.015 0.000 1.148 35 K HN 0.840 nan 8.250 nan 0.000 0.470 36 T N 0.592 115.154 114.554 0.013 0.000 2.905 36 T HA 0.722 5.071 4.350 -0.002 0.000 0.283 36 T C 0.844 175.551 174.700 0.012 0.000 1.031 36 T CA -0.056 62.051 62.100 0.012 0.000 1.002 36 T CB 1.358 70.234 68.868 0.013 0.000 1.200 36 T HN 0.754 nan 8.240 nan 0.000 0.560 37 G N 1.693 110.500 108.800 0.012 0.000 2.614 37 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.303 37 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.303 37 G C 0.135 175.042 174.900 0.011 0.000 1.270 37 G CA 0.521 45.628 45.100 0.011 0.000 0.988 37 G HN 1.164 nan 8.290 nan 0.000 0.551 38 N N 2.014 120.721 118.700 0.011 0.000 2.644 38 N HA 0.272 5.011 4.740 -0.002 0.000 0.313 38 N C -0.450 175.067 175.510 0.012 0.000 1.863 38 N CA 0.147 53.204 53.050 0.011 0.000 0.918 38 N CB 0.090 38.583 38.487 0.010 0.000 1.320 38 N HN 0.622 nan 8.380 nan 0.000 0.490 39 E N 0.632 120.840 120.200 0.014 0.000 2.316 39 E HA 0.150 4.499 4.350 -0.002 0.000 0.275 39 E C -1.570 175.040 176.600 0.016 0.000 1.029 39 E CA -1.678 54.731 56.400 0.017 0.000 0.871 39 E CB 1.055 30.766 29.700 0.020 0.000 1.022 39 E HN 0.281 nan 8.360 nan 0.000 0.418 40 P HA -0.085 nan 4.420 nan 0.000 0.244 40 P C -0.082 177.228 177.300 0.017 0.000 1.211 40 P CA 0.462 63.571 63.100 0.015 0.000 0.760 40 P CB -0.374 31.335 31.700 0.015 0.000 0.961 41 c N -5.866 112.747 118.600 0.020 0.000 3.209 41 c HA 0.417 4.986 4.570 -0.002 0.000 0.353 41 c C -3.183 170.923 174.090 0.028 0.000 1.436 41 c CA -2.226 54.116 56.329 0.022 0.000 1.186 41 c CB 0.523 43.048 42.510 0.025 0.000 1.550 41 c HN -0.171 nan 8.230 nan 0.000 0.435 42 P HA 0.402 nan 4.420 nan 0.000 0.271 42 P C -0.061 177.282 177.300 0.071 0.000 1.380 42 P CA 0.286 63.411 63.100 0.041 0.000 0.992 42 P CB 0.078 31.795 31.700 0.029 0.000 1.230 43 L N 1.415 122.676 121.223 0.063 0.000 2.840 43 L HA 0.167 4.506 4.340 -0.002 0.000 0.249 43 L C 0.728 177.624 176.870 0.043 0.000 1.119 43 L CA 0.943 55.825 54.840 0.071 0.000 0.930 43 L CB -0.731 41.358 42.059 0.050 0.000 1.295 43 L HN 0.100 nan 8.230 nan 0.000 0.534 44 T N 1.078 115.649 114.554 0.028 0.000 2.738 44 T HA 0.247 4.596 4.350 -0.002 0.000 0.293 44 T C 0.333 175.030 174.700 -0.007 0.000 0.913 44 T CA -0.060 62.036 62.100 -0.006 0.000 1.103 44 T CB 1.018 69.885 68.868 -0.001 0.000 0.880 44 T HN -0.226 nan 8.240 nan 0.000 0.526 45 V N 5.906 125.759 119.914 -0.102 0.000 2.425 45 V HA 0.124 4.243 4.120 -0.002 0.000 0.276 45 V C 0.644 176.673 176.094 -0.108 0.000 1.017 45 V CA 0.167 62.370 62.300 -0.163 0.000 1.062 45 V CB 0.547 31.959 31.823 -0.685 0.000 0.997 45 V HN 0.651 nan 8.190 nan 0.000 0.476 46 V N 6.273 126.186 119.914 -0.001 0.000 3.352 46 V HA 0.714 4.833 4.120 -0.002 0.000 0.299 46 V C -0.108 176.007 176.094 0.036 0.000 1.228 46 V CA -1.111 61.193 62.300 0.006 0.000 1.017 46 V CB 2.354 34.187 31.823 0.017 0.000 1.237 46 V HN 0.906 nan 8.190 nan 0.000 0.472 47 R N 0.785 121.313 120.500 0.046 0.000 2.507 47 R HA 0.433 4.772 4.340 -0.002 0.000 0.298 47 R C -0.685 175.654 176.300 0.065 0.000 1.087 47 R CA -0.156 55.990 56.100 0.075 0.000 0.917 47 R CB 1.210 31.561 30.300 0.086 0.000 1.173 47 R HN 0.761 nan 8.270 nan 0.000 0.472 48 S N 6.609 122.348 115.700 0.066 0.000 3.116 48 S HA -0.047 4.422 4.470 -0.002 0.000 0.367 48 S C -1.352 173.275 174.600 0.046 0.000 1.202 48 S CA -0.492 57.736 58.200 0.047 0.000 1.018 48 S CB 0.755 63.985 63.200 0.049 0.000 0.726 48 S HN 0.620 nan 8.310 nan 0.000 0.506 49 P HA -0.109 nan 4.420 nan 0.000 0.219 49 P C 0.277 177.592 177.300 0.025 0.000 1.150 49 P CA 0.733 63.848 63.100 0.026 0.000 0.814 49 P CB -0.035 31.673 31.700 0.013 0.000 0.787 50 N N 0.824 119.534 118.700 0.018 0.000 2.416 50 N HA -0.022 4.717 4.740 -0.002 0.000 0.265 50 N C 0.845 176.364 175.510 0.015 0.000 1.195 50 N CA 0.178 53.234 53.050 0.009 0.000 0.943 50 N CB 0.320 38.805 38.487 -0.003 0.000 1.115 50 N HN -0.119 nan 8.380 nan 0.000 0.481 51 E N 1.913 122.125 120.200 0.019 0.000 2.065 51 E HA -0.204 4.145 4.350 -0.002 0.000 0.201 51 E C 0.802 177.399 176.600 -0.005 0.000 1.016 51 E CA 1.920 58.336 56.400 0.027 0.000 0.818 51 E CB -0.170 29.547 29.700 0.027 0.000 0.749 51 E HN 0.597 nan 8.360 nan 0.000 0.453 52 V N -0.890 119.002 119.914 -0.036 0.000 2.743 52 V HA 0.238 4.357 4.120 -0.002 0.000 0.356 52 V C 0.203 176.265 176.094 -0.054 0.000 1.594 52 V CA 0.127 62.389 62.300 -0.064 0.000 1.652 52 V CB -0.048 31.725 31.823 -0.083 0.000 1.389 52 V HN 0.078 nan 8.190 nan 0.000 0.514 53 S N 1.007 116.687 115.700 -0.033 0.000 2.204 53 S HA 0.344 4.813 4.470 -0.002 0.000 0.147 53 S C 1.043 175.635 174.600 -0.013 0.000 1.711 53 S CA -0.673 57.512 58.200 -0.025 0.000 1.274 53 S CB 0.340 63.537 63.200 -0.004 0.000 1.257 53 S HN 0.692 nan 8.310 nan 0.000 0.404 54 K N 1.646 122.002 120.400 -0.073 0.000 2.296 54 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 54 K C 1.180 177.847 176.600 0.112 0.000 1.042 54 K CA 1.340 57.569 56.287 -0.097 0.000 0.934 54 K CB -0.495 31.719 32.500 -0.476 0.000 0.727 54 K HN 0.956 nan 8.250 nan 0.000 0.480 55 G N 0.802 109.665 108.800 0.105 0.000 2.804 55 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.230 55 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.230 55 G C -0.776 174.269 174.900 0.243 0.000 1.386 55 G CA -0.088 45.098 45.100 0.142 0.000 0.875 55 G HN 0.371 nan 8.290 nan 0.000 0.557 56 E N 1.722 121.996 120.200 0.124 0.000 2.408 56 E HA 0.338 4.687 4.350 -0.002 0.000 0.259 56 E C -1.577 175.075 176.600 0.087 0.000 1.110 56 E CA -0.588 55.856 56.400 0.074 0.000 0.929 56 E CB 0.630 30.229 29.700 -0.168 0.000 0.971 56 E HN 0.447 nan 8.360 nan 0.000 0.438 57 P HA 0.153 nan 4.420 nan 0.000 0.274 57 P C -0.733 176.574 177.300 0.013 0.000 1.231 57 P CA 0.240 63.186 63.100 -0.256 0.000 0.790 57 P CB 0.701 32.233 31.700 -0.281 0.000 0.951 58 I N 1.171 121.751 120.570 0.016 0.000 2.500 58 I HA 0.388 4.557 4.170 -0.002 0.000 0.286 58 I C 0.560 176.645 176.117 -0.054 0.000 1.063 58 I CA -0.999 60.326 61.300 0.042 0.000 1.062 58 I CB 2.329 40.375 38.000 0.076 0.000 1.223 58 I HN 0.199 nan 8.210 nan 0.000 0.435 59 R N 5.673 126.121 120.500 -0.087 0.000 2.489 59 R HA 0.442 4.781 4.340 -0.002 0.000 0.287 59 R C -0.869 175.363 176.300 -0.113 0.000 1.053 59 R CA 0.244 56.290 56.100 -0.089 0.000 1.036 59 R CB 0.479 30.726 30.300 -0.089 0.000 0.966 59 R HN 0.579 nan 8.270 nan 0.000 0.432 60 I N 3.569 124.050 120.570 -0.148 0.000 2.437 60 I HA 0.209 4.378 4.170 -0.002 0.000 0.279 60 I C -0.545 175.505 176.117 -0.112 0.000 1.028 60 I CA -0.258 60.941 61.300 -0.167 0.000 1.142 60 I CB 1.713 39.539 38.000 -0.290 0.000 1.266 60 I HN 0.559 nan 8.210 nan 0.000 0.461 61 S N 3.149 118.820 115.700 -0.048 0.000 2.664 61 S HA 0.668 5.137 4.470 -0.002 0.000 0.304 61 S C -0.243 174.288 174.600 -0.116 0.000 1.099 61 S CA -0.619 57.550 58.200 -0.052 0.000 1.003 61 S CB 2.263 65.475 63.200 0.020 0.000 1.092 61 S HN 0.616 nan 8.310 nan 0.000 0.525 62 S N -0.414 115.205 115.700 -0.136 0.000 2.810 62 S HA 0.365 4.834 4.470 -0.002 0.000 0.315 62 S C 0.531 174.990 174.600 -0.233 0.000 1.138 62 S CA -0.486 57.575 58.200 -0.232 0.000 0.889 62 S CB 1.479 64.503 63.200 -0.293 0.000 1.236 62 S HN 0.776 nan 8.310 nan 0.000 0.548 63 Q N -0.543 119.035 119.800 -0.370 0.000 2.331 63 Q HA 0.164 4.503 4.340 -0.002 0.000 0.203 63 Q C -0.467 175.552 176.000 0.033 0.000 0.944 63 Q CA 0.606 56.276 55.803 -0.222 0.000 0.892 63 Q CB -0.054 28.514 28.738 -0.283 0.000 0.983 63 Q HN 0.591 nan 8.270 nan 0.000 0.482 64 F N 0.248 120.171 119.950 -0.044 0.000 2.368 64 F HA 0.236 4.762 4.527 -0.001 0.000 0.308 64 F C 0.196 175.969 175.800 -0.045 0.000 1.198 64 F CA -1.107 56.870 58.000 -0.039 0.000 1.130 64 F CB 0.182 39.163 39.000 -0.032 0.000 1.300 64 F HN -0.092 nan 8.300 nan 0.000 0.537 65 L N 1.349 122.670 121.223 0.163 0.000 2.504 65 L HA 0.338 4.677 4.340 -0.002 0.000 0.249 65 L C -0.461 176.423 176.870 0.024 0.000 1.120 65 L CA 0.236 55.108 54.840 0.052 0.000 0.997 65 L CB -0.327 41.741 42.059 0.015 0.000 1.349 65 L HN 0.417 nan 8.230 nan 0.000 0.439 66 S N 0.589 116.311 115.700 0.036 0.000 2.600 66 S HA 0.540 5.009 4.470 -0.002 0.000 0.300 66 S C 0.952 175.465 174.600 -0.145 0.000 1.087 66 S CA -0.731 57.458 58.200 -0.020 0.000 0.965 66 S CB 2.188 65.445 63.200 0.096 0.000 1.089 66 S HN 0.304 nan 8.310 nan 0.000 0.496 67 L N 0.390 121.397 121.223 -0.360 0.000 2.446 67 L HA 0.286 4.625 4.340 -0.002 0.000 0.219 67 L C -0.802 175.578 176.870 -0.817 0.000 1.116 67 L CA 1.044 55.491 54.840 -0.656 0.000 0.844 67 L CB -0.126 41.368 42.059 -0.941 0.000 0.970 67 L HN 0.475 nan 8.230 nan 0.000 0.457 68 F N -0.796 119.167 119.950 0.023 0.000 2.603 68 F HA 0.436 4.962 4.527 -0.002 0.000 0.317 68 F C -0.053 175.762 175.800 0.025 0.000 1.066 68 F CA -1.410 56.596 58.000 0.010 0.000 0.941 68 F CB 1.740 40.746 39.000 0.010 0.000 1.291 68 F HN -0.315 nan 8.300 nan 0.000 0.472 69 I N 5.187 125.863 120.570 0.177 0.000 2.330 69 I HA 0.495 4.664 4.170 -0.002 0.000 0.289 69 I C -2.712 173.451 176.117 0.077 0.000 1.001 69 I CA -2.339 59.012 61.300 0.085 0.000 1.193 69 I CB 1.802 39.788 38.000 -0.023 0.000 1.345 69 I HN 0.243 nan 8.210 nan 0.000 0.461 70 P HA 0.297 nan 4.420 nan 0.000 0.288 70 P C -1.107 176.231 177.300 0.062 0.000 1.267 70 P CA -0.519 62.642 63.100 0.101 0.000 0.815 70 P CB 0.983 32.780 31.700 0.161 0.000 0.989 71 R N 1.194 121.712 120.500 0.031 0.000 2.638 71 R HA 0.292 4.631 4.340 -0.002 0.000 0.268 71 R C 1.452 177.784 176.300 0.055 0.000 1.006 71 R CA 1.233 57.346 56.100 0.023 0.000 1.088 71 R CB -0.646 29.682 30.300 0.046 0.000 0.950 71 R HN 0.882 nan 8.270 nan 0.000 0.419 72 G N 0.916 109.741 108.800 0.040 0.000 2.424 72 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.207 72 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.207 72 G C 0.018 174.923 174.900 0.008 0.000 1.061 72 G CA -0.134 44.993 45.100 0.044 0.000 0.657 72 G HN 0.558 nan 8.290 nan 0.000 0.508 73 S N 2.545 118.231 115.700 -0.023 0.000 2.544 73 S HA 0.414 4.883 4.470 -0.002 0.000 0.290 73 S C 0.880 175.379 174.600 -0.167 0.000 1.276 73 S CA -0.115 57.964 58.200 -0.201 0.000 1.075 73 S CB 0.367 63.358 63.200 -0.349 0.000 0.849 73 S HN 0.436 nan 8.310 nan 0.000 0.494 74 L N 3.712 124.817 121.223 -0.198 0.000 2.467 74 L HA 0.391 4.730 4.340 -0.002 0.000 0.270 74 L C 0.349 177.123 176.870 -0.160 0.000 1.205 74 L CA 0.167 54.925 54.840 -0.137 0.000 0.828 74 L CB 0.798 42.773 42.059 -0.139 0.000 1.101 74 L HN 0.431 nan 8.230 nan 0.000 0.479 75 V N 1.806 121.677 119.914 -0.071 0.000 3.188 75 V HA 0.814 4.933 4.120 -0.002 0.000 0.305 75 V C -1.186 174.908 176.094 0.000 0.000 1.232 75 V CA -0.489 61.762 62.300 -0.081 0.000 1.043 75 V CB 2.282 34.068 31.823 -0.061 0.000 1.068 75 V HN 0.832 nan 8.190 nan 0.000 0.439 76 A N 5.265 128.029 122.820 -0.094 0.000 2.311 76 A HA 0.843 5.162 4.320 -0.002 0.000 0.306 76 A C -1.018 176.505 177.584 -0.101 0.000 1.189 76 A CA -0.523 51.463 52.037 -0.084 0.000 0.791 76 A CB 0.740 19.497 19.000 -0.405 0.000 1.172 76 A HN 0.879 nan 8.150 nan 0.000 0.481 77 L N 1.671 122.692 121.223 -0.336 0.000 2.399 77 L HA 0.851 5.190 4.340 -0.002 0.000 0.265 77 L C 0.737 177.217 176.870 -0.650 0.000 1.089 77 L CA -0.321 54.079 54.840 -0.733 0.000 0.802 77 L CB 1.861 42.928 42.059 -1.654 0.000 1.180 77 L HN 0.848 nan 8.230 nan 0.000 0.454 78 G N 0.606 109.025 108.800 -0.634 0.000 2.524 78 G HA2 0.330 4.289 3.960 -0.002 0.000 0.306 78 G HA3 0.330 4.289 3.960 -0.002 0.000 0.306 78 G C -1.095 173.718 174.900 -0.146 0.000 1.420 78 G CA -0.749 44.113 45.100 -0.397 0.000 1.086 78 G HN 0.130 nan 8.290 nan 0.000 0.591 79 F N 2.071 122.067 119.950 0.077 0.000 2.433 79 F HA 0.159 4.685 4.527 -0.002 0.000 0.398 79 F C 1.917 177.672 175.800 -0.074 0.000 1.002 79 F CA 0.298 58.336 58.000 0.064 0.000 1.053 79 F CB 0.150 39.226 39.000 0.125 0.000 0.928 79 F HN 0.683 nan 8.300 nan 0.000 0.529 80 A N 3.348 126.224 122.820 0.094 0.000 2.131 80 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 80 A C 1.232 178.811 177.584 -0.009 0.000 1.158 80 A CA 1.202 53.224 52.037 -0.024 0.000 0.665 80 A CB -0.354 18.625 19.000 -0.035 0.000 0.795 80 A HN 0.677 nan 8.150 nan 0.000 0.460 81 N N 0.362 119.084 118.700 0.037 0.000 2.762 81 N HA 0.239 4.978 4.740 -0.002 0.000 0.252 81 N C -3.160 172.386 175.510 0.060 0.000 1.269 81 N CA -0.905 52.163 53.050 0.030 0.000 0.799 81 N CB 1.624 40.110 38.487 -0.002 0.000 1.173 81 N HN 0.245 nan 8.380 nan 0.000 0.516 82 P HA 0.277 nan 4.420 nan 0.000 0.274 82 P C -2.649 174.702 177.300 0.085 0.000 1.231 82 P CA -0.897 62.286 63.100 0.137 0.000 0.790 82 P CB 0.380 32.126 31.700 0.077 0.000 0.951 83 P HA -0.017 nan 4.420 nan 0.000 0.271 83 P C 1.314 178.644 177.300 0.050 0.000 1.216 83 P CA 0.001 63.136 63.100 0.059 0.000 0.776 83 P CB 0.527 32.267 31.700 0.067 0.000 0.881 84 S N 2.735 118.455 115.700 0.034 0.000 2.407 84 S HA -0.282 4.187 4.470 -0.002 0.000 0.244 84 S C 1.275 175.892 174.600 0.028 0.000 1.077 84 S CA 1.683 59.898 58.200 0.025 0.000 1.159 84 S CB -1.948 61.262 63.200 0.017 0.000 1.045 84 S HN 0.744 nan 8.310 nan 0.000 0.438 85 c N 1.385 120.004 118.600 0.033 0.000 2.645 85 c HA 0.897 5.466 4.570 -0.002 0.000 0.451 85 c C 1.023 175.141 174.090 0.046 0.000 1.018 85 c CA -0.821 55.529 56.329 0.034 0.000 1.180 85 c CB -1.339 41.190 42.510 0.032 0.000 1.563 85 c HN 0.775 nan 8.230 nan 0.000 0.551 86 A N 2.498 125.344 122.820 0.044 0.000 1.634 86 A HA 0.775 5.094 4.320 -0.002 0.000 0.133 86 A C 1.371 178.979 177.584 0.040 0.000 1.478 86 A CA 0.677 52.745 52.037 0.053 0.000 2.214 86 A CB -1.168 17.871 19.000 0.065 0.000 2.224 86 A HN 2.399 nan 8.150 nan 0.000 1.292 87 A N -1.135 121.698 122.820 0.022 0.000 2.930 87 A HA 0.150 4.469 4.320 -0.002 0.000 0.273 87 A C 0.385 177.983 177.584 0.023 0.000 1.435 87 A CA 1.661 53.707 52.037 0.015 0.000 0.780 87 A CB -2.032 16.983 19.000 0.025 0.000 1.034 87 A HN 2.164 nan 8.150 nan 0.000 0.562 88 S N -1.826 113.868 115.700 -0.010 0.000 2.240 88 S HA 0.473 4.942 4.470 -0.002 0.000 0.281 88 S C -1.957 172.558 174.600 -0.141 0.000 0.842 88 S CA 0.044 58.231 58.200 -0.021 0.000 0.942 88 S CB 0.687 63.984 63.200 0.163 0.000 1.241 88 S HN 0.069 nan 8.310 nan 0.000 0.407 89 P HA -0.022 nan 4.420 nan 0.000 0.215 89 P C -0.028 177.147 177.300 -0.209 0.000 1.153 89 P CA 0.707 63.582 63.100 -0.375 0.000 0.853 89 P CB -0.050 31.232 31.700 -0.698 0.000 0.788 90 W N -0.827 120.492 121.300 0.032 0.000 2.579 90 W HA -0.111 4.548 4.660 -0.002 0.000 0.335 90 W C 0.262 176.870 176.519 0.147 0.000 1.143 90 W CA -0.892 56.467 57.345 0.022 0.000 1.323 90 W CB -0.382 29.092 29.460 0.023 0.000 1.161 90 W HN 0.020 nan 8.180 nan 0.000 0.567 91 W N 1.702 123.097 121.300 0.158 0.000 2.375 91 W HA 0.539 5.199 4.660 -0.001 0.000 0.336 91 W C 0.212 176.824 176.519 0.155 0.000 1.160 91 W CA -1.261 56.115 57.345 0.051 0.000 1.266 91 W CB 0.981 30.437 29.460 -0.008 0.000 1.195 91 W HN 0.058 nan 8.180 nan 0.000 0.599 92 T N 0.601 115.327 114.554 0.288 0.000 2.889 92 T HA 0.481 4.830 4.350 -0.002 0.000 0.315 92 T C -1.695 173.012 174.700 0.011 0.000 1.291 92 T CA -0.578 61.597 62.100 0.124 0.000 1.028 92 T CB 1.159 70.074 68.868 0.078 0.000 1.235 92 T HN 0.038 nan 8.240 nan 0.000 0.491 93 V N 4.716 124.558 119.914 -0.121 0.000 2.348 93 V HA 0.557 4.676 4.120 -0.002 0.000 0.270 93 V C 0.848 176.883 176.094 -0.098 0.000 1.037 93 V CA -0.466 61.719 62.300 -0.192 0.000 0.872 93 V CB 0.603 32.110 31.823 -0.526 0.000 1.002 93 V HN 0.742 nan 8.190 nan 0.000 0.464 94 V N 2.613 122.493 119.914 -0.057 0.000 3.503 94 V HA 0.661 4.780 4.120 -0.002 0.000 0.294 94 V C -0.445 175.639 176.094 -0.018 0.000 1.102 94 V CA -0.564 61.721 62.300 -0.024 0.000 0.979 94 V CB 2.149 33.965 31.823 -0.012 0.000 1.240 94 V HN 0.726 nan 8.190 nan 0.000 0.444 95 D N 1.434 121.831 120.400 -0.004 0.000 2.408 95 D HA 0.499 5.138 4.640 -0.002 0.000 0.243 95 D C -0.617 175.681 176.300 -0.003 0.000 1.075 95 D CA 0.199 54.200 54.000 0.000 0.000 0.832 95 D CB 1.845 42.651 40.800 0.010 0.000 1.162 95 D HN 0.858 nan 8.370 nan 0.000 0.515 96 S N 2.967 118.663 115.700 -0.007 0.000 2.745 96 S HA 0.520 4.989 4.470 -0.002 0.000 0.292 96 S C -1.543 173.053 174.600 -0.007 0.000 1.133 96 S CA -1.249 56.947 58.200 -0.007 0.000 0.998 96 S CB 1.677 64.869 63.200 -0.013 0.000 1.087 96 S HN 0.183 nan 8.310 nan 0.000 0.551 97 P HA -0.094 nan 4.420 nan 0.000 0.217 97 P C -0.043 177.250 177.300 -0.011 0.000 1.150 97 P CA 1.215 64.313 63.100 -0.003 0.000 0.832 97 P CB -0.196 31.505 31.700 0.001 0.000 0.787 98 Q N 0.691 120.479 119.800 -0.021 0.000 2.938 98 Q HA 0.446 4.785 4.340 -0.002 0.000 0.343 98 Q C 1.038 177.006 176.000 -0.054 0.000 1.185 98 Q CA 0.136 55.911 55.803 -0.046 0.000 0.939 98 Q CB -0.602 28.091 28.738 -0.076 0.000 1.480 98 Q HN 0.191 nan 8.270 nan 0.000 0.442 99 G N 1.432 110.216 108.800 -0.026 0.000 2.682 99 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.256 99 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.256 99 G C -2.304 172.587 174.900 -0.015 0.000 1.333 99 G CA -1.146 43.946 45.100 -0.012 0.000 0.904 99 G HN 0.343 nan 8.290 nan 0.000 0.569 100 P HA 0.348 nan 4.420 nan 0.000 0.263 100 P C -0.075 177.195 177.300 -0.050 0.000 1.162 100 P CA 1.612 64.703 63.100 -0.015 0.000 0.758 100 P CB 0.477 32.196 31.700 0.032 0.000 0.773 101 A N 2.948 125.724 122.820 -0.072 0.000 2.456 101 A HA 0.410 4.729 4.320 -0.002 0.000 0.288 101 A C -0.817 176.717 177.584 -0.084 0.000 1.042 101 A CA -0.582 51.415 52.037 -0.068 0.000 0.738 101 A CB 0.899 19.873 19.000 -0.044 0.000 1.266 101 A HN 0.277 nan 8.150 nan 0.000 0.407 102 V N 3.115 122.971 119.914 -0.098 0.000 2.572 102 V HA 0.357 4.476 4.120 -0.002 0.000 0.291 102 V C 0.443 176.452 176.094 -0.141 0.000 1.039 102 V CA 0.758 62.992 62.300 -0.110 0.000 1.055 102 V CB 0.582 32.295 31.823 -0.183 0.000 0.969 102 V HN 0.958 nan 8.190 nan 0.000 0.482 103 K N 3.635 123.977 120.400 -0.096 0.000 2.614 103 K HA 0.627 4.946 4.320 -0.002 0.000 0.293 103 K C -1.629 174.964 176.600 -0.011 0.000 1.045 103 K CA -0.998 55.246 56.287 -0.071 0.000 0.880 103 K CB 1.808 34.291 32.500 -0.027 0.000 1.552 103 K HN 0.331 nan 8.250 nan 0.000 0.404 104 L N 0.623 121.861 121.223 0.024 0.000 2.334 104 L HA 0.550 4.889 4.340 -0.002 0.000 0.270 104 L C -0.361 176.553 176.870 0.072 0.000 1.018 104 L CA -0.606 54.280 54.840 0.077 0.000 0.811 104 L CB 1.978 44.098 42.059 0.101 0.000 1.271 104 L HN 0.529 nan 8.230 nan 0.000 0.443 105 S N -0.696 115.057 115.700 0.087 0.000 2.648 105 S HA 0.336 4.805 4.470 -0.002 0.000 0.305 105 S C 0.068 174.707 174.600 0.065 0.000 1.094 105 S CA -0.736 57.505 58.200 0.069 0.000 0.983 105 S CB 1.949 65.192 63.200 0.072 0.000 1.101 105 S HN 0.574 nan 8.310 nan 0.000 0.514 106 Q N 0.042 119.872 119.800 0.050 0.000 2.360 106 Q HA 0.077 4.416 4.340 -0.002 0.000 0.202 106 Q C 0.181 176.208 176.000 0.044 0.000 0.915 106 Q CA 0.297 56.127 55.803 0.044 0.000 0.943 106 Q CB 0.211 28.969 28.738 0.034 0.000 1.064 106 Q HN 0.669 nan 8.270 nan 0.000 0.511 107 Q N -1.201 118.630 119.800 0.050 0.000 2.496 107 Q HA 0.661 5.000 4.340 -0.002 0.000 0.286 107 Q C -0.769 175.272 176.000 0.069 0.000 1.103 107 Q CA -1.028 54.805 55.803 0.050 0.000 0.813 107 Q CB 0.745 29.505 28.738 0.037 0.000 1.444 107 Q HN -0.137 nan 8.270 nan 0.000 0.443 108 K N 1.385 121.826 120.400 0.067 0.000 2.322 108 K HA 0.363 4.682 4.320 -0.002 0.000 0.283 108 K C -0.575 176.063 176.600 0.064 0.000 1.042 108 K CA -0.491 55.849 56.287 0.089 0.000 0.958 108 K CB 0.079 32.627 32.500 0.081 0.000 0.984 108 K HN 0.403 nan 8.250 nan 0.000 0.473 109 L N 3.025 124.293 121.223 0.074 0.000 2.379 109 L HA 0.502 4.841 4.340 -0.002 0.000 0.269 109 L C -1.947 174.911 176.870 -0.019 0.000 1.084 109 L CA -2.426 52.429 54.840 0.025 0.000 0.802 109 L CB 0.726 42.803 42.059 0.029 0.000 1.175 109 L HN 0.566 nan 8.230 nan 0.000 0.448 110 P HA 0.212 nan 4.420 nan 0.000 0.274 110 P C 0.618 177.845 177.300 -0.122 0.000 1.256 110 P CA -0.490 62.567 63.100 -0.071 0.000 0.795 110 P CB 0.977 32.633 31.700 -0.074 0.000 1.038 111 E N 0.885 120.998 120.200 -0.145 0.000 2.058 111 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 111 E C 1.910 178.390 176.600 -0.199 0.000 0.997 111 E CA 1.868 58.145 56.400 -0.205 0.000 0.801 111 E CB -0.337 29.253 29.700 -0.185 0.000 0.746 111 E HN 0.399 nan 8.360 nan 0.000 0.450 112 K N 0.996 121.290 120.400 -0.177 0.000 2.585 112 K HA -0.145 4.174 4.320 -0.002 0.000 0.194 112 K C 1.137 177.630 176.600 -0.178 0.000 1.037 112 K CA 1.523 57.691 56.287 -0.198 0.000 0.964 112 K CB -0.299 32.048 32.500 -0.255 0.000 0.787 112 K HN 0.138 nan 8.250 nan 0.000 0.488 113 D N -1.158 119.152 120.400 -0.150 0.000 2.479 113 D HA 0.163 4.802 4.640 -0.002 0.000 0.216 113 D C 1.655 177.882 176.300 -0.121 0.000 1.110 113 D CA 0.801 54.733 54.000 -0.113 0.000 0.841 113 D CB 0.541 41.294 40.800 -0.077 0.000 1.040 113 D HN 0.624 nan 8.370 nan 0.000 0.505 114 I N -2.031 118.440 120.570 -0.165 0.000 3.300 114 I HA 0.110 4.279 4.170 -0.002 0.000 0.279 114 I C 0.945 176.949 176.117 -0.189 0.000 1.172 114 I CA 0.046 61.244 61.300 -0.170 0.000 1.431 114 I CB 0.096 37.897 38.000 -0.332 0.000 1.240 114 I HN -0.247 nan 8.210 nan 0.000 0.453 115 L N 3.728 124.812 121.223 -0.232 0.000 2.974 115 L HA 0.179 4.518 4.340 -0.002 0.000 0.250 115 L C 0.552 177.314 176.870 -0.179 0.000 1.376 115 L CA 0.282 55.002 54.840 -0.201 0.000 1.170 115 L CB -0.452 41.475 42.059 -0.221 0.000 1.577 115 L HN 0.398 nan 8.230 nan 0.000 0.429 116 V N -2.578 117.180 119.914 -0.260 0.000 2.933 116 V HA 0.455 4.574 4.120 -0.002 0.000 0.374 116 V C 0.095 175.905 176.094 -0.474 0.000 1.321 116 V CA -0.470 61.651 62.300 -0.297 0.000 1.290 116 V CB -1.187 30.532 31.823 -0.174 0.000 1.346 116 V HN 0.123 nan 8.190 nan 0.000 0.560 117 F N 0.337 120.264 119.950 -0.039 0.000 2.654 117 F HA 0.856 5.382 4.527 -0.002 0.000 0.334 117 F C 0.118 175.831 175.800 -0.146 0.000 1.078 117 F CA -1.100 56.849 58.000 -0.085 0.000 0.986 117 F CB 2.152 41.040 39.000 -0.187 0.000 1.362 117 F HN 0.021 nan 8.300 nan 0.000 0.498 118 K N 0.643 121.064 120.400 0.034 0.000 2.583 118 K HA 0.397 4.716 4.320 -0.002 0.000 0.260 118 K C -2.225 174.285 176.600 -0.151 0.000 0.931 118 K CA -0.497 55.755 56.287 -0.057 0.000 0.849 118 K CB 1.346 33.821 32.500 -0.041 0.000 1.347 118 K HN 0.405 nan 8.250 nan 0.000 0.425 119 F N 2.101 122.013 119.950 -0.064 0.000 2.404 119 F HA 0.377 4.902 4.527 -0.002 0.000 0.339 119 F C 0.385 176.146 175.800 -0.064 0.000 1.105 119 F CA -0.207 57.733 58.000 -0.101 0.000 1.087 119 F CB 1.677 40.492 39.000 -0.309 0.000 1.143 119 F HN 0.432 nan 8.300 nan 0.000 0.491 120 E N 2.028 122.392 120.200 0.272 0.000 2.212 120 E HA 0.574 4.923 4.350 -0.002 0.000 0.268 120 E C -0.664 176.188 176.600 0.420 0.000 0.902 120 E CA -0.799 55.750 56.400 0.247 0.000 0.779 120 E CB 1.333 31.126 29.700 0.155 0.000 1.172 120 E HN 0.632 nan 8.360 nan 0.000 0.409 121 K N 1.156 121.781 120.400 0.374 0.000 2.126 121 K HA 0.410 4.729 4.320 -0.002 0.000 0.257 121 K C -0.526 176.183 176.600 0.182 0.000 1.007 121 K CA -0.361 56.148 56.287 0.371 0.000 0.928 121 K CB 1.126 33.804 32.500 0.297 0.000 1.013 121 K HN 0.270 nan 8.250 nan 0.000 0.473 122 V N 2.334 122.274 119.914 0.043 0.000 2.378 122 V HA 0.152 4.271 4.120 -0.002 0.000 0.288 122 V C 1.325 177.392 176.094 -0.044 0.000 1.016 122 V CA 0.005 62.301 62.300 -0.006 0.000 0.840 122 V CB 0.900 32.673 31.823 -0.083 0.000 0.994 122 V HN 1.067 nan 8.190 nan 0.000 0.431 123 S N 2.859 118.570 115.700 0.018 0.000 2.357 123 S HA -0.154 4.315 4.470 -0.002 0.000 0.221 123 S C 1.189 175.808 174.600 0.030 0.000 1.031 123 S CA 0.803 59.017 58.200 0.024 0.000 0.982 123 S CB -0.368 62.865 63.200 0.055 0.000 0.853 123 S HN 0.859 nan 8.310 nan 0.000 0.458 124 H N 1.845 120.890 119.070 -0.041 0.000 3.195 124 H HA 0.655 5.209 4.556 -0.002 0.000 0.241 124 H C -0.088 175.202 175.328 -0.063 0.000 1.823 124 H CA 0.146 56.171 56.048 -0.038 0.000 1.466 124 H CB -0.625 29.128 29.762 -0.015 0.000 1.819 124 H HN 0.326 nan 8.280 nan 0.000 0.575 125 S N 2.221 117.783 115.700 -0.230 0.000 2.661 125 S HA 0.291 4.760 4.470 -0.002 0.000 0.268 125 S C -0.101 174.347 174.600 -0.253 0.000 1.162 125 S CA -0.605 57.433 58.200 -0.269 0.000 0.817 125 S CB 1.003 64.031 63.200 -0.287 0.000 1.141 125 S HN 0.678 nan 8.310 nan 0.000 0.477 126 N N -0.219 118.332 118.700 -0.248 0.000 2.677 126 N HA 0.448 5.187 4.740 -0.002 0.000 0.242 126 N C 0.221 175.547 175.510 -0.307 0.000 1.044 126 N CA -0.194 52.718 53.050 -0.230 0.000 0.934 126 N CB 0.224 38.613 38.487 -0.164 0.000 1.595 126 N HN 0.456 nan 8.380 nan 0.000 0.459 127 I N 1.219 121.624 120.570 -0.274 0.000 3.269 127 I HA -0.042 4.127 4.170 -0.002 0.000 0.287 127 I C 0.070 175.879 176.117 -0.514 0.000 1.152 127 I CA -0.057 61.077 61.300 -0.277 0.000 1.263 127 I CB 0.474 38.392 38.000 -0.136 0.000 1.439 127 I HN 0.288 nan 8.210 nan 0.000 0.637 128 H N 3.072 122.002 119.070 -0.234 0.000 2.741 128 H HA 0.318 4.873 4.556 -0.001 0.000 0.282 128 H C -0.947 174.027 175.328 -0.590 0.000 1.122 128 H CA -0.311 55.470 56.048 -0.445 0.000 1.293 128 H CB 0.816 30.368 29.762 -0.351 0.000 1.415 128 H HN 0.092 nan 8.280 nan 0.000 0.472 129 V N 5.470 125.023 119.914 -0.602 0.000 2.459 129 V HA 0.270 4.389 4.120 -0.002 0.000 0.295 129 V C -0.587 175.234 176.094 -0.456 0.000 1.029 129 V CA -0.685 61.340 62.300 -0.459 0.000 0.874 129 V CB 1.060 32.552 31.823 -0.552 0.000 0.985 129 V HN 0.531 nan 8.190 nan 0.000 0.438 130 Y N 2.129 122.466 120.300 0.060 0.000 2.662 130 Y HA 0.642 5.191 4.550 -0.002 0.000 0.335 130 Y C 0.141 176.183 175.900 0.238 0.000 1.066 130 Y CA -1.380 56.817 58.100 0.161 0.000 1.116 130 Y CB 1.854 40.434 38.460 0.199 0.000 1.308 130 Y HN 0.386 nan 8.280 nan 0.000 0.502 131 K N 1.531 122.228 120.400 0.494 0.000 2.463 131 K HA 0.377 4.696 4.320 -0.002 0.000 0.255 131 K C -1.663 175.152 176.600 0.358 0.000 0.942 131 K CA -0.931 55.610 56.287 0.423 0.000 0.814 131 K CB 2.098 34.885 32.500 0.477 0.000 1.122 131 K HN 0.385 nan 8.250 nan 0.000 0.425 132 L N 4.361 125.751 121.223 0.279 0.000 2.410 132 L HA 0.214 4.553 4.340 -0.002 0.000 0.273 132 L C -0.898 176.027 176.870 0.093 0.000 1.144 132 L CA -0.005 54.867 54.840 0.053 0.000 0.863 132 L CB 0.205 42.276 42.059 0.019 0.000 1.140 132 L HN 0.468 nan 8.230 nan 0.000 0.463 133 L N 5.591 126.795 121.223 -0.031 0.000 2.304 133 L HA 0.578 4.917 4.340 -0.002 0.000 0.268 133 L C -1.211 175.739 176.870 0.133 0.000 1.010 133 L CA -0.479 54.304 54.840 -0.096 0.000 0.813 133 L CB 1.651 43.573 42.059 -0.229 0.000 1.315 133 L HN 0.606 nan 8.230 nan 0.000 0.445 134 Y N 0.707 120.967 120.300 -0.066 0.000 2.492 134 Y HA 0.542 5.091 4.550 -0.002 0.000 0.346 134 Y C -1.288 174.537 175.900 -0.125 0.000 0.997 134 Y CA -2.015 56.036 58.100 -0.081 0.000 1.025 134 Y CB 1.560 39.995 38.460 -0.042 0.000 1.263 134 Y HN 0.556 nan 8.280 nan 0.000 0.454 135 c N 5.970 124.374 118.600 -0.326 0.000 2.281 135 c HA 0.490 5.059 4.570 -0.002 0.000 0.323 135 c C -0.163 173.547 174.090 -0.632 0.000 1.270 135 c CA -0.817 55.222 56.329 -0.483 0.000 1.559 135 c CB 0.416 42.805 42.510 -0.202 0.000 2.239 135 c HN 0.834 nan 8.230 nan 0.000 0.488 136 Q N 1.784 121.202 119.800 -0.636 0.000 2.267 136 Q HA 0.272 4.611 4.340 -0.002 0.000 0.255 136 Q C -0.705 175.207 176.000 -0.146 0.000 0.923 136 Q CA -0.012 55.555 55.803 -0.393 0.000 0.925 136 Q CB 0.633 29.153 28.738 -0.363 0.000 1.195 136 Q HN 0.903 nan 8.270 nan 0.000 0.417 137 H N 2.792 121.774 119.070 -0.146 0.000 2.638 137 H HA 0.230 4.785 4.556 -0.002 0.000 0.303 137 H C -1.008 174.276 175.328 -0.074 0.000 1.034 137 H CA -0.305 55.682 56.048 -0.100 0.000 1.225 137 H CB 1.077 30.790 29.762 -0.082 0.000 1.394 137 H HN 0.842 nan 8.280 nan 0.000 0.477 138 D N 1.947 122.171 120.400 -0.293 0.000 3.180 138 D HA 0.069 4.708 4.640 -0.002 0.000 0.226 138 D C -0.385 175.716 176.300 -0.333 0.000 1.252 138 D CA -0.396 53.488 54.000 -0.195 0.000 1.287 138 D CB 0.607 41.331 40.800 -0.128 0.000 0.919 138 D HN 0.478 nan 8.370 nan 0.000 0.186 139 E N 1.329 121.387 120.200 -0.236 0.000 2.115 139 E HA 0.232 4.581 4.350 -0.002 0.000 0.282 139 E C -1.183 175.271 176.600 -0.245 0.000 0.987 139 E CA 0.004 56.281 56.400 -0.205 0.000 0.797 139 E CB 0.549 30.182 29.700 -0.111 0.000 1.086 139 E HN 0.353 nan 8.360 nan 0.000 0.397 140 E N 3.140 123.161 120.200 -0.298 0.000 6.541 140 E HA -0.124 4.225 4.350 -0.002 0.000 0.539 140 E C -0.593 175.792 176.600 -0.359 0.000 0.843 140 E CA 0.012 56.279 56.400 -0.222 0.000 2.790 140 E CB -0.299 29.313 29.700 -0.147 0.000 0.829 140 E HN 0.734 nan 8.360 nan 0.000 0.262 141 D N 0.617 120.946 120.400 -0.118 0.000 2.077 141 D HA -0.038 4.601 4.640 -0.002 0.000 0.197 141 D C 0.758 177.112 176.300 0.089 0.000 0.983 141 D CA 1.735 55.804 54.000 0.115 0.000 0.841 141 D CB 0.299 41.177 40.800 0.130 0.000 0.992 141 D HN 0.162 nan 8.370 nan 0.000 0.450 142 V N 0.555 120.466 119.914 -0.004 0.000 2.667 142 V HA 0.465 4.584 4.120 -0.002 0.000 0.308 142 V C 0.065 176.110 176.094 -0.081 0.000 1.048 142 V CA -0.656 61.621 62.300 -0.037 0.000 0.928 142 V CB 2.211 34.014 31.823 -0.034 0.000 1.004 142 V HN 0.006 nan 8.190 nan 0.000 0.444 143 K N 2.133 122.462 120.400 -0.118 0.000 2.656 143 K HA 0.407 4.726 4.320 -0.002 0.000 0.253 143 K C -1.819 174.670 176.600 -0.184 0.000 1.002 143 K CA -0.195 56.009 56.287 -0.137 0.000 0.880 143 K CB 1.568 33.977 32.500 -0.152 0.000 1.232 143 K HN 0.845 nan 8.250 nan 0.000 0.456 144 c N 3.721 122.232 118.600 -0.148 0.000 2.566 144 c HA 0.331 4.900 4.570 -0.002 0.000 0.300 144 c C 0.611 174.610 174.090 -0.152 0.000 1.147 144 c CA -0.859 55.368 56.329 -0.171 0.000 1.644 144 c CB -0.661 41.768 42.510 -0.134 0.000 1.691 144 c HN 0.682 nan 8.230 nan 0.000 0.440 145 D N -0.250 120.064 120.400 -0.144 0.000 2.599 145 D HA 0.048 4.687 4.640 -0.002 0.000 0.249 145 D C 0.556 176.835 176.300 -0.035 0.000 1.313 145 D CA -0.041 53.912 54.000 -0.078 0.000 0.815 145 D CB 0.391 41.157 40.800 -0.057 0.000 1.077 145 D HN 0.393 nan 8.370 nan 0.000 0.492 146 Q N -0.145 119.614 119.800 -0.068 0.000 3.042 146 Q HA 0.444 4.783 4.340 -0.002 0.000 0.201 146 Q C -0.735 175.368 176.000 0.171 0.000 1.156 146 Q CA -0.339 55.498 55.803 0.058 0.000 0.440 146 Q CB 0.674 29.441 28.738 0.048 0.000 5.406 146 Q HN 0.213 nan 8.270 nan 0.000 0.316 147 Y N -1.105 119.283 120.300 0.146 0.000 2.374 147 Y HA 0.157 4.707 4.550 -0.001 0.000 0.334 147 Y C -1.360 174.630 175.900 0.151 0.000 1.401 147 Y CA -0.283 57.901 58.100 0.140 0.000 1.461 147 Y CB 0.436 38.959 38.460 0.105 0.000 1.285 147 Y HN 0.349 nan 8.280 nan 0.000 0.471 148 I N 4.097 124.888 120.570 0.368 0.000 2.312 148 I HA 0.659 4.828 4.170 -0.002 0.000 0.290 148 I C 0.637 176.886 176.117 0.219 0.000 1.008 148 I CA -0.033 61.417 61.300 0.250 0.000 1.226 148 I CB 0.998 39.129 38.000 0.217 0.000 1.371 148 I HN 0.698 nan 8.210 nan 0.000 0.468 149 G N 6.453 115.354 108.800 0.168 0.000 2.685 149 G HA2 0.725 4.684 3.960 -0.002 0.000 0.298 149 G HA3 0.725 4.684 3.960 -0.002 0.000 0.298 149 G C -0.629 174.350 174.900 0.132 0.000 1.277 149 G CA -0.755 44.431 45.100 0.142 0.000 0.986 149 G HN 0.414 nan 8.290 nan 0.000 0.487 150 I N -0.189 120.455 120.570 0.123 0.000 2.532 150 I HA 0.305 4.474 4.170 -0.002 0.000 0.292 150 I C -0.371 175.830 176.117 0.140 0.000 1.014 150 I CA -0.467 60.899 61.300 0.110 0.000 1.340 150 I CB 1.466 39.514 38.000 0.080 0.000 1.422 150 I HN 0.457 nan 8.210 nan 0.000 0.528 151 H N 4.694 123.777 119.070 0.022 0.000 2.840 151 H HA 0.460 5.016 4.556 -0.000 0.000 0.340 151 H C -0.950 174.383 175.328 0.008 0.000 1.004 151 H CA -0.617 55.439 56.048 0.015 0.000 1.288 151 H CB 1.061 30.832 29.762 0.015 0.000 1.607 151 H HN 0.448 nan 8.280 nan 0.000 0.522 152 R N 2.664 122.953 120.500 -0.352 0.000 2.560 152 R HA 0.287 4.626 4.340 -0.002 0.000 0.270 152 R C -0.631 175.592 176.300 -0.128 0.000 1.074 152 R CA -0.562 55.431 56.100 -0.178 0.000 1.140 152 R CB 0.788 31.002 30.300 -0.144 0.000 1.073 152 R HN 0.622 nan 8.270 nan 0.000 0.527 153 D N -0.806 119.565 120.400 -0.048 0.000 2.299 153 D HA 0.137 4.776 4.640 -0.002 0.000 0.243 153 D C 0.648 176.937 176.300 -0.019 0.000 0.982 153 D CA -0.679 53.313 54.000 -0.013 0.000 0.924 153 D CB 1.275 42.080 40.800 0.008 0.000 1.238 153 D HN 0.206 nan 8.370 nan 0.000 0.484 154 R N 1.420 121.915 120.500 -0.007 0.000 2.355 154 R HA -0.062 4.277 4.340 -0.002 0.000 0.219 154 R C 0.119 176.415 176.300 -0.007 0.000 1.107 154 R CA 0.768 56.863 56.100 -0.008 0.000 1.021 154 R CB -0.283 30.017 30.300 -0.001 0.000 0.852 154 R HN 0.454 nan 8.270 nan 0.000 0.475 155 N N -1.270 117.427 118.700 -0.005 0.000 2.328 155 N HA 0.103 4.842 4.740 -0.002 0.000 0.247 155 N C 0.256 175.763 175.510 -0.006 0.000 1.165 155 N CA 0.503 53.550 53.050 -0.004 0.000 0.873 155 N CB 1.141 39.627 38.487 -0.000 0.000 1.125 155 N HN 0.252 nan 8.380 nan 0.000 0.513 156 G N 0.049 108.843 108.800 -0.012 0.000 2.184 156 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.264 156 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.264 156 G C -0.238 174.656 174.900 -0.009 0.000 0.975 156 G CA -0.293 44.799 45.100 -0.013 0.000 0.642 156 G HN 0.345 nan 8.290 nan 0.000 0.536 157 N N 0.423 119.120 118.700 -0.006 0.000 2.492 157 N HA 0.312 5.051 4.740 -0.002 0.000 0.262 157 N C 0.589 176.097 175.510 -0.002 0.000 1.202 157 N CA 0.165 53.215 53.050 0.000 0.000 0.926 157 N CB 0.422 38.912 38.487 0.006 0.000 1.078 157 N HN 0.389 nan 8.380 nan 0.000 0.454 158 R N 2.207 122.711 120.500 0.007 0.000 3.256 158 R HA 0.192 4.531 4.340 -0.002 0.000 0.263 158 R C -0.114 176.201 176.300 0.025 0.000 1.388 158 R CA -0.478 55.629 56.100 0.012 0.000 1.580 158 R CB 0.473 30.785 30.300 0.020 0.000 1.255 158 R HN 0.250 nan 8.270 nan 0.000 0.640 159 R N 1.492 122.014 120.500 0.037 0.000 2.480 159 R HA -0.042 4.297 4.340 -0.002 0.000 0.303 159 R C 0.048 176.384 176.300 0.060 0.000 0.985 159 R CA 0.103 56.233 56.100 0.050 0.000 1.051 159 R CB 0.438 30.792 30.300 0.090 0.000 0.935 159 R HN 0.296 nan 8.270 nan 0.000 0.410 160 L N 5.933 127.159 121.223 0.004 0.000 2.375 160 L HA 0.144 4.483 4.340 -0.002 0.000 0.276 160 L C -0.388 176.476 176.870 -0.010 0.000 1.162 160 L CA -0.373 54.461 54.840 -0.009 0.000 0.991 160 L CB 0.427 42.423 42.059 -0.104 0.000 1.315 160 L HN 0.403 nan 8.230 nan 0.000 0.431 161 V N 1.462 121.397 119.914 0.035 0.000 2.960 161 V HA 0.541 4.660 4.120 -0.002 0.000 0.315 161 V C 0.204 176.320 176.094 0.037 0.000 1.087 161 V CA -1.019 61.286 62.300 0.008 0.000 0.982 161 V CB 1.773 33.580 31.823 -0.027 0.000 1.039 161 V HN 0.071 nan 8.190 nan 0.000 0.437 162 V N 3.264 123.197 119.914 0.033 0.000 2.557 162 V HA 0.298 4.417 4.120 -0.002 0.000 0.301 162 V C 0.911 177.052 176.094 0.078 0.000 1.026 162 V CA 1.253 63.612 62.300 0.098 0.000 1.137 162 V CB 0.485 32.391 31.823 0.138 0.000 0.917 162 V HN 1.251 nan 8.190 nan 0.000 0.484 163 T N 1.260 115.886 114.554 0.121 0.000 2.863 163 T HA 0.404 4.753 4.350 -0.002 0.000 0.285 163 T C 0.769 175.529 174.700 0.100 0.000 1.009 163 T CA -0.760 61.395 62.100 0.091 0.000 0.989 163 T CB 2.069 70.996 68.868 0.098 0.000 1.004 163 T HN 0.565 nan 8.240 nan 0.000 0.455 164 E N 0.983 121.221 120.200 0.064 0.000 2.055 164 E HA -0.192 4.157 4.350 -0.002 0.000 0.209 164 E C 0.147 176.776 176.600 0.048 0.000 1.036 164 E CA 1.603 58.036 56.400 0.056 0.000 0.849 164 E CB 0.143 29.865 29.700 0.036 0.000 0.767 164 E HN 0.730 nan 8.360 nan 0.000 0.461 165 E N -0.301 119.903 120.200 0.006 0.000 2.656 165 E HA 0.114 4.463 4.350 -0.002 0.000 0.395 165 E C -1.234 175.318 176.600 -0.081 0.000 1.028 165 E CA -0.013 56.336 56.400 -0.084 0.000 0.728 165 E CB -0.239 29.414 29.700 -0.078 0.000 1.577 165 E HN 0.190 nan 8.360 nan 0.000 0.384 166 N N 3.269 121.920 118.700 -0.082 0.000 2.968 166 N HA 0.111 4.850 4.740 -0.002 0.000 0.192 166 N C -2.883 172.628 175.510 0.003 0.000 1.357 166 N CA -0.755 52.277 53.050 -0.029 0.000 1.069 166 N CB 1.017 39.519 38.487 0.024 0.000 1.596 166 N HN 0.038 nan 8.380 nan 0.000 0.588 167 P HA 0.067 nan 4.420 nan 0.000 0.269 167 P C -0.690 176.690 177.300 0.132 0.000 1.211 167 P CA -0.162 62.974 63.100 0.060 0.000 0.781 167 P CB 0.478 32.169 31.700 -0.015 0.000 0.877 168 L N -1.027 120.311 121.223 0.193 0.000 2.272 168 L HA 0.549 4.888 4.340 -0.002 0.000 0.289 168 L C 0.193 177.199 176.870 0.227 0.000 1.032 168 L CA -0.509 54.452 54.840 0.201 0.000 0.810 168 L CB -0.088 42.090 42.059 0.199 0.000 1.205 168 L HN 0.263 nan 8.230 nan 0.000 0.422 169 E N 3.302 123.627 120.200 0.207 0.000 2.373 169 E HA 0.703 5.052 4.350 -0.002 0.000 0.263 169 E C -1.086 175.650 176.600 0.226 0.000 1.073 169 E CA -0.363 56.159 56.400 0.203 0.000 0.894 169 E CB 1.140 30.932 29.700 0.153 0.000 1.008 169 E HN 0.593 nan 8.360 nan 0.000 0.420 170 L N 1.956 123.330 121.223 0.252 0.000 2.505 170 L HA 0.354 4.693 4.340 -0.002 0.000 0.266 170 L C -0.984 176.025 176.870 0.231 0.000 0.954 170 L CA -1.178 53.826 54.840 0.274 0.000 0.852 170 L CB 1.707 43.993 42.059 0.380 0.000 1.282 170 L HN 0.298 nan 8.230 nan 0.000 0.403 171 V N 0.889 120.914 119.914 0.185 0.000 2.328 171 V HA 0.500 4.619 4.120 -0.002 0.000 0.278 171 V C -0.264 175.937 176.094 0.179 0.000 1.021 171 V CA -0.685 61.698 62.300 0.139 0.000 0.838 171 V CB 1.145 33.027 31.823 0.098 0.000 0.999 171 V HN 0.468 nan 8.190 nan 0.000 0.447 172 L N 6.324 127.668 121.223 0.201 0.000 2.367 172 L HA 0.504 4.843 4.340 -0.002 0.000 0.275 172 L C 0.012 176.936 176.870 0.090 0.000 1.129 172 L CA 0.236 55.219 54.840 0.238 0.000 0.839 172 L CB 0.642 42.909 42.059 0.348 0.000 1.133 172 L HN 0.673 nan 8.230 nan 0.000 0.453 173 L N 3.009 124.224 121.223 -0.013 0.000 2.362 173 L HA 0.472 4.811 4.340 -0.002 0.000 0.271 173 L C -0.419 176.187 176.870 -0.441 0.000 1.002 173 L CA -1.184 53.573 54.840 -0.138 0.000 0.818 173 L CB 2.029 44.122 42.059 0.057 0.000 1.298 173 L HN 0.554 nan 8.230 nan 0.000 0.420 174 K N 2.729 122.812 120.400 -0.528 0.000 2.326 174 K HA 0.419 4.738 4.320 -0.002 0.000 0.275 174 K C -0.160 176.379 176.600 -0.102 0.000 1.018 174 K CA -0.180 55.788 56.287 -0.530 0.000 0.962 174 K CB 0.659 32.996 32.500 -0.271 0.000 0.953 174 K HN 0.527 nan 8.250 nan 0.000 0.475 175 A N 2.933 125.706 122.820 -0.078 0.000 2.354 175 A HA 0.129 4.448 4.320 -0.002 0.000 0.281 175 A C -0.083 177.550 177.584 0.083 0.000 1.174 175 A CA -0.499 51.540 52.037 0.004 0.000 0.828 175 A CB 0.147 19.009 19.000 -0.230 0.000 1.099 175 A HN 0.463 nan 8.150 nan 0.000 0.516 176 K N 1.738 122.239 120.400 0.169 0.000 3.277 176 K HA 0.282 4.602 4.320 -0.002 0.000 0.280 176 K C 0.155 176.797 176.600 0.070 0.000 1.182 176 K CA 0.464 56.807 56.287 0.093 0.000 1.219 176 K CB -0.759 31.787 32.500 0.075 0.000 1.373 176 K HN 0.809 nan 8.250 nan 0.000 0.392 177 S N -0.821 114.911 115.700 0.054 0.000 2.705 177 S HA 0.018 4.487 4.470 -0.002 0.000 0.285 177 S C -0.882 173.725 174.600 0.011 0.000 1.163 177 S CA -0.114 58.105 58.200 0.030 0.000 1.240 177 S CB -0.141 63.078 63.200 0.031 0.000 1.250 177 S HN 0.394 nan 8.310 nan 0.000 0.426 178 E N -0.990 119.207 120.200 -0.006 0.000 2.195 178 E HA 0.121 4.471 4.350 -0.002 0.000 0.153 178 E C 0.303 176.873 176.600 -0.049 0.000 0.856 178 E CA 0.775 57.160 56.400 -0.026 0.000 1.326 178 E CB 0.000 29.691 29.700 -0.015 0.000 1.891 178 E HN 0.392 nan 8.360 nan 0.000 0.660 179 T N -0.377 114.144 114.554 -0.054 0.000 3.081 179 T HA 0.352 4.701 4.350 -0.002 0.000 0.255 179 T C 0.717 175.321 174.700 -0.159 0.000 1.113 179 T CA 0.717 62.753 62.100 -0.107 0.000 1.082 179 T CB -0.116 68.712 68.868 -0.066 0.000 0.939 179 T HN 0.306 nan 8.240 nan 0.000 0.506 180 A N 1.537 124.301 122.820 -0.093 0.000 2.526 180 A HA 0.494 4.813 4.320 -0.002 0.000 0.267 180 A C 1.041 178.542 177.584 -0.138 0.000 1.095 180 A CA 0.458 52.447 52.037 -0.080 0.000 0.775 180 A CB -0.307 18.687 19.000 -0.010 0.000 1.036 180 A HN 0.684 nan 8.150 nan 0.000 0.510 181 S N 0.812 116.405 115.700 -0.178 0.000 4.084 181 S HA 0.650 5.119 4.470 -0.002 0.000 0.204 181 S C 0.173 174.730 174.600 -0.072 0.000 1.203 181 S CA 0.429 58.511 58.200 -0.196 0.000 1.278 181 S CB 0.418 63.260 63.200 -0.595 0.000 1.884 181 S HN 1.854 nan 8.310 nan 0.000 0.706 182 S N 0.258 115.963 115.700 0.009 0.000 2.814 182 S HA 0.297 4.766 4.470 -0.002 0.000 0.193 182 S C -0.495 174.228 174.600 0.205 0.000 0.786 182 S CA -0.689 57.562 58.200 0.086 0.000 0.913 182 S CB -1.522 61.716 63.200 0.064 0.000 1.543 182 S HN 0.722 nan 8.310 nan 0.000 0.552 183 H N 0.000 119.067 119.070 -0.004 0.000 2.539 183 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 183 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 183 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 183 H HN 0.000 nan 8.280 nan 0.000 0.496