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 3n06_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPPGKPEIF KcRSPNKETF TcWWRPGTDG GLPTNYSLTY HREGETLMHE DATA SEQUENCE cPDYITGGPN ScHFGKQYTS MWRTYIMMVN ATNQMGSSFS DELYVDVTYI DATA SEQUENCE VQPDPPLELA VEVKQPEDRK PYLWIKWSPP TLIDLKTGWF TLLYEIRLKP DATA SEQUENCE EKAAEWEIHF AGQQTEFKIL SLHPGQKYLV QVRCKPDHGY WSAWSPATFI DATA SEQUENCE QIPSDF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 3.141 124.358 121.223 -0.011 0.000 2.325 2 L HA 0.592 4.934 4.340 0.003 0.000 0.279 2 L C -2.041 174.817 176.870 -0.019 0.000 1.054 2 L CA -1.676 53.158 54.840 -0.010 0.000 0.804 2 L CB 0.667 42.723 42.059 -0.005 0.000 1.200 2 L HN -0.005 nan 8.230 nan 0.000 0.436 3 P HA 0.297 nan 4.420 nan 0.000 0.274 3 P C -2.744 174.535 177.300 -0.035 0.000 1.256 3 P CA -1.754 61.326 63.100 -0.034 0.000 0.795 3 P CB -0.228 31.457 31.700 -0.026 0.000 1.038 4 P HA 0.080 nan 4.420 nan 0.000 0.268 4 P C 0.616 177.908 177.300 -0.014 0.000 1.208 4 P CA 0.481 63.551 63.100 -0.049 0.000 0.777 4 P CB 0.071 31.707 31.700 -0.108 0.000 0.875 5 G N 1.423 110.233 108.800 0.017 0.000 2.588 5 G HA2 0.161 4.123 3.960 0.003 0.000 0.278 5 G HA3 0.161 4.123 3.960 0.003 0.000 0.278 5 G C -0.599 174.332 174.900 0.052 0.000 1.307 5 G CA -0.518 44.604 45.100 0.037 0.000 1.016 5 G HN 0.440 nan 8.290 nan 0.000 0.503 6 K N 1.531 121.972 120.400 0.068 0.000 2.315 6 K HA 0.201 4.523 4.320 0.003 0.000 0.291 6 K C -1.924 174.746 176.600 0.116 0.000 1.074 6 K CA -1.298 55.040 56.287 0.084 0.000 0.936 6 K CB 0.627 33.181 32.500 0.089 0.000 1.049 6 K HN 0.182 nan 8.250 nan 0.000 0.471 7 P HA 0.079 nan 4.420 nan 0.000 0.274 7 P C -1.170 176.244 177.300 0.191 0.000 1.256 7 P CA -0.195 63.022 63.100 0.195 0.000 0.795 7 P CB 0.770 32.592 31.700 0.202 0.000 1.038 8 E N 0.575 120.936 120.200 0.268 0.000 2.260 8 E HA 0.336 4.688 4.350 0.003 0.000 0.266 8 E C -0.780 176.057 176.600 0.395 0.000 0.887 8 E CA -0.651 55.918 56.400 0.281 0.000 0.777 8 E CB 1.213 31.069 29.700 0.260 0.000 1.205 8 E HN 0.326 nan 8.360 nan 0.000 0.414 9 I N 6.861 127.611 120.570 0.300 0.000 2.347 9 I HA 0.079 4.251 4.170 0.003 0.000 0.294 9 I C 0.635 176.896 176.117 0.241 0.000 1.090 9 I CA -0.032 61.430 61.300 0.270 0.000 1.314 9 I CB -0.144 37.963 38.000 0.178 0.000 1.423 9 I HN 0.553 nan 8.210 nan 0.000 0.503 10 F N 4.152 124.234 119.950 0.219 0.000 2.717 10 F HA 0.443 4.971 4.527 0.002 0.000 0.295 10 F C 0.536 176.433 175.800 0.162 0.000 1.117 10 F CA -0.464 57.632 58.000 0.160 0.000 1.361 10 F CB 0.138 39.213 39.000 0.125 0.000 1.112 10 F HN 0.206 nan 8.300 nan 0.000 0.594 11 K N 0.428 120.679 120.400 -0.248 0.000 2.557 11 K HA 0.571 4.893 4.320 0.003 0.000 0.257 11 K C -2.022 174.636 176.600 0.098 0.000 0.933 11 K CA -0.533 55.736 56.287 -0.029 0.000 0.820 11 K CB 1.970 34.431 32.500 -0.064 0.000 1.330 11 K HN 0.163 nan 8.250 nan 0.000 0.432 12 c N 2.185 120.865 118.600 0.133 0.000 2.779 12 c HA 0.746 5.318 4.570 0.003 0.000 0.314 12 c C -1.166 173.046 174.090 0.202 0.000 1.231 12 c CA -0.846 55.567 56.329 0.140 0.000 1.652 12 c CB 1.679 44.243 42.510 0.090 0.000 2.198 12 c HN 0.774 nan 8.230 nan 0.000 0.483 13 R N 0.977 121.619 120.500 0.237 0.000 2.594 13 R HA 0.539 4.881 4.340 0.003 0.000 0.265 13 R C -1.240 175.183 176.300 0.204 0.000 1.070 13 R CA -0.301 55.930 56.100 0.219 0.000 0.909 13 R CB 1.873 32.352 30.300 0.298 0.000 1.243 13 R HN 0.782 nan 8.270 nan 0.000 0.455 14 S N 2.692 118.480 115.700 0.147 0.000 2.454 14 S HA 0.571 5.043 4.470 0.003 0.000 0.306 14 S C -1.805 172.884 174.600 0.148 0.000 1.100 14 S CA -1.651 56.637 58.200 0.147 0.000 1.087 14 S CB 1.304 64.537 63.200 0.054 0.000 1.019 14 S HN 0.359 nan 8.310 nan 0.000 0.480 15 P HA 0.164 nan 4.420 nan 0.000 0.245 15 P C 0.027 177.352 177.300 0.042 0.000 1.199 15 P CA 0.504 63.660 63.100 0.092 0.000 0.807 15 P CB 0.020 31.764 31.700 0.073 0.000 1.002 16 N N -1.215 117.548 118.700 0.106 0.000 2.110 16 N HA 0.049 4.791 4.740 0.003 0.000 0.230 16 N C 0.244 175.994 175.510 0.400 0.000 1.353 16 N CA -0.302 52.789 53.050 0.069 0.000 0.807 16 N CB -0.343 38.126 38.487 -0.031 0.000 1.244 16 N HN -0.158 nan 8.380 nan 0.000 0.504 17 K N -0.148 120.448 120.400 0.328 0.000 3.193 17 K HA -0.226 4.096 4.320 0.003 0.000 0.294 17 K C -0.024 176.794 176.600 0.364 0.000 1.185 17 K CA 1.640 58.079 56.287 0.254 0.000 0.866 17 K CB -1.053 31.537 32.500 0.151 0.000 1.227 17 K HN 0.528 nan 8.250 nan 0.000 0.467 18 E N -0.379 119.983 120.200 0.271 0.000 2.453 18 E HA 0.011 4.363 4.350 0.003 0.000 0.211 18 E C 0.574 177.250 176.600 0.126 0.000 0.897 18 E CA 0.933 57.437 56.400 0.172 0.000 1.063 18 E CB 0.942 30.712 29.700 0.117 0.000 1.080 18 E HN 0.473 nan 8.360 nan 0.000 0.512 19 T N -1.158 113.486 114.554 0.150 0.000 2.841 19 T HA 0.642 4.994 4.350 0.003 0.000 0.296 19 T C -0.801 174.033 174.700 0.224 0.000 1.166 19 T CA -0.997 61.186 62.100 0.139 0.000 1.007 19 T CB 1.716 70.656 68.868 0.121 0.000 1.253 19 T HN 0.123 nan 8.240 nan 0.000 0.511 20 F N -1.646 118.220 119.950 -0.139 0.000 2.741 20 F HA 0.840 5.369 4.527 0.003 0.000 0.313 20 F C -1.492 174.237 175.800 -0.119 0.000 1.153 20 F CA -1.006 56.909 58.000 -0.142 0.000 0.931 20 F CB 1.540 40.379 39.000 -0.268 0.000 1.335 20 F HN 0.733 nan 8.300 nan 0.000 0.460 21 T N 1.081 115.507 114.554 -0.215 0.000 2.933 21 T HA 0.572 4.924 4.350 0.003 0.000 0.305 21 T C -1.515 172.715 174.700 -0.785 0.000 1.092 21 T CA -0.491 61.268 62.100 -0.569 0.000 1.008 21 T CB 1.503 70.001 68.868 -0.616 0.000 1.102 21 T HN 0.887 nan 8.240 nan 0.000 0.469 22 c N 2.199 120.330 118.600 -0.782 0.000 2.667 22 c HA 0.778 5.350 4.570 0.003 0.000 0.323 22 c C -0.920 172.642 174.090 -0.879 0.000 1.214 22 c CA -0.894 55.065 56.329 -0.618 0.000 1.721 22 c CB 1.230 43.652 42.510 -0.146 0.000 2.275 22 c HN 0.767 nan 8.230 nan 0.000 0.491 23 W N 1.500 122.605 121.300 -0.324 0.000 2.883 23 W HA 0.503 5.164 4.660 0.003 0.000 0.335 23 W C -0.918 175.304 176.519 -0.495 0.000 1.083 23 W CA -0.481 56.538 57.345 -0.542 0.000 1.233 23 W CB 1.531 30.535 29.460 -0.759 0.000 1.412 23 W HN 0.994 nan 8.180 nan 0.000 0.490 24 W N 2.025 123.311 121.300 -0.023 0.000 2.894 24 W HA 0.851 5.515 4.660 0.007 0.000 0.345 24 W C -1.062 175.688 176.519 0.385 0.000 1.152 24 W CA -1.568 55.855 57.345 0.130 0.000 1.089 24 W CB 0.912 30.372 29.460 -0.001 0.000 1.454 24 W HN 0.198 nan 8.180 nan 0.000 0.589 25 R N 1.204 122.100 120.500 0.659 0.000 2.744 25 R HA 0.520 4.862 4.340 0.003 0.000 0.279 25 R C -2.558 173.976 176.300 0.390 0.000 0.977 25 R CA -2.011 54.322 56.100 0.389 0.000 0.906 25 R CB 2.478 32.890 30.300 0.187 0.000 1.197 25 R HN 0.234 nan 8.270 nan 0.000 0.463 26 P HA 0.161 nan 4.420 nan 0.000 0.277 26 P C -0.380 177.047 177.300 0.213 0.000 1.240 26 P CA -0.397 62.915 63.100 0.353 0.000 0.798 26 P CB 0.805 32.719 31.700 0.357 0.000 0.979 27 G N 0.929 109.834 108.800 0.175 0.000 2.491 27 G HA2 0.397 4.359 3.960 0.003 0.000 0.242 27 G HA3 0.397 4.359 3.960 0.003 0.000 0.242 27 G C 0.090 175.043 174.900 0.088 0.000 1.266 27 G CA -0.168 45.001 45.100 0.115 0.000 0.844 27 G HN 0.601 nan 8.290 nan 0.000 0.571 28 T N -1.065 113.526 114.554 0.063 0.000 2.849 28 T HA 0.399 4.751 4.350 0.003 0.000 0.284 28 T C -0.012 174.712 174.700 0.041 0.000 1.004 28 T CA 0.183 62.311 62.100 0.047 0.000 1.021 28 T CB 0.954 69.841 68.868 0.032 0.000 1.013 28 T HN 0.603 nan 8.240 nan 0.000 0.527 29 D N -1.087 119.332 120.400 0.031 0.000 2.809 29 D HA 0.043 4.685 4.640 0.003 0.000 0.234 29 D C 0.182 176.497 176.300 0.025 0.000 1.111 29 D CA 1.413 55.428 54.000 0.026 0.000 0.726 29 D CB -1.490 39.325 40.800 0.025 0.000 1.089 29 D HN 1.048 nan 8.370 nan 0.000 0.436 30 G N -1.687 107.127 108.800 0.024 0.000 2.749 30 G HA2 0.737 4.699 3.960 0.003 0.000 0.300 30 G HA3 0.737 4.699 3.960 0.003 0.000 0.300 30 G C 0.151 175.056 174.900 0.008 0.000 1.352 30 G CA -0.254 44.854 45.100 0.014 0.000 0.789 30 G HN 0.383 nan 8.290 nan 0.000 0.509 31 G N -1.374 107.424 108.800 -0.004 0.000 2.557 31 G HA2 0.527 4.489 3.960 0.003 0.000 0.292 31 G HA3 0.527 4.489 3.960 0.003 0.000 0.292 31 G C -0.557 174.332 174.900 -0.018 0.000 1.237 31 G CA -0.574 44.520 45.100 -0.010 0.000 0.978 31 G HN 0.756 nan 8.290 nan 0.000 0.498 32 L N 1.007 122.218 121.223 -0.020 0.000 2.410 32 L HA 0.347 4.689 4.340 0.003 0.000 0.273 32 L C -1.931 174.898 176.870 -0.069 0.000 1.144 32 L CA -1.008 53.819 54.840 -0.022 0.000 0.863 32 L CB 0.917 42.968 42.059 -0.013 0.000 1.140 32 L HN 0.181 nan 8.230 nan 0.000 0.463 33 P HA 0.254 nan 4.420 nan 0.000 0.279 33 P C -0.012 177.162 177.300 -0.210 0.000 1.239 33 P CA -0.282 62.664 63.100 -0.256 0.000 0.789 33 P CB 1.004 32.368 31.700 -0.560 0.000 0.933 34 T N -1.999 112.431 114.554 -0.206 0.000 3.014 34 T HA 0.216 4.568 4.350 0.003 0.000 0.250 34 T C 0.536 175.142 174.700 -0.157 0.000 1.060 34 T CA 0.301 62.316 62.100 -0.141 0.000 1.040 34 T CB -0.158 68.652 68.868 -0.096 0.000 0.971 34 T HN 0.176 nan 8.240 nan 0.000 0.497 35 N N -0.016 118.532 118.700 -0.252 0.000 2.329 35 N HA 0.503 5.245 4.740 0.003 0.000 0.282 35 N C -2.086 173.199 175.510 -0.376 0.000 1.198 35 N CA -0.575 52.344 53.050 -0.219 0.000 0.790 35 N CB 1.940 40.332 38.487 -0.159 0.000 1.579 35 N HN 0.166 nan 8.380 nan 0.000 0.475 36 Y N -0.390 119.833 120.300 -0.129 0.000 2.524 36 Y HA 0.555 5.110 4.550 0.008 0.000 0.344 36 Y C 0.236 175.980 175.900 -0.261 0.000 1.012 36 Y CA -0.620 57.358 58.100 -0.203 0.000 1.068 36 Y CB 2.175 40.565 38.460 -0.116 0.000 1.249 36 Y HN 0.354 nan 8.280 nan 0.000 0.468 37 S N 3.107 118.760 115.700 -0.079 0.000 2.672 37 S HA 0.555 5.027 4.470 0.003 0.000 0.291 37 S C -1.781 172.809 174.600 -0.017 0.000 1.145 37 S CA -0.619 57.580 58.200 -0.001 0.000 1.013 37 S CB 0.546 63.748 63.200 0.003 0.000 1.017 37 S HN 0.666 nan 8.310 nan 0.000 0.487 38 L N 5.832 127.121 121.223 0.111 0.000 2.282 38 L HA 0.762 5.104 4.340 0.003 0.000 0.288 38 L C -0.015 176.937 176.870 0.137 0.000 1.033 38 L CA 0.062 54.905 54.840 0.005 0.000 0.807 38 L CB 1.462 43.497 42.059 -0.039 0.000 1.209 38 L HN 0.858 nan 8.230 nan 0.000 0.423 39 T N 1.024 115.680 114.554 0.171 0.000 2.916 39 T HA 0.747 5.099 4.350 0.003 0.000 0.292 39 T C -0.872 174.031 174.700 0.338 0.000 1.064 39 T CA -0.605 61.626 62.100 0.218 0.000 1.011 39 T CB 1.814 70.764 68.868 0.137 0.000 1.152 39 T HN 0.596 nan 8.240 nan 0.000 0.510 40 Y N -1.460 118.952 120.300 0.186 0.000 2.656 40 Y HA 0.760 5.312 4.550 0.003 0.000 0.334 40 Y C -0.828 175.219 175.900 0.245 0.000 1.179 40 Y CA -1.508 56.694 58.100 0.170 0.000 1.050 40 Y CB 0.510 39.104 38.460 0.223 0.000 1.308 40 Y HN 1.189 nan 8.280 nan 0.000 0.456 41 H N -0.889 118.318 119.070 0.227 0.000 2.864 41 H HA 0.902 5.459 4.556 0.003 0.000 0.354 41 H C -1.309 174.145 175.328 0.211 0.000 1.208 41 H CA -1.502 54.640 56.048 0.157 0.000 1.191 41 H CB 1.791 31.581 29.762 0.048 0.000 1.889 41 H HN 0.737 nan 8.280 nan 0.000 0.574 42 R N 0.150 120.742 120.500 0.154 0.000 2.711 42 R HA 0.198 4.540 4.340 0.003 0.000 0.284 42 R C -0.688 175.648 176.300 0.061 0.000 0.968 42 R CA -1.095 54.986 56.100 -0.032 0.000 0.924 42 R CB 1.851 32.089 30.300 -0.104 0.000 1.162 42 R HN 0.869 nan 8.270 nan 0.000 0.465 43 E N 1.031 121.237 120.200 0.010 0.000 2.442 43 E HA 0.068 4.420 4.350 0.003 0.000 0.262 43 E C 0.386 177.026 176.600 0.066 0.000 1.004 43 E CA 0.587 57.032 56.400 0.075 0.000 0.928 43 E CB 0.452 30.193 29.700 0.068 0.000 0.937 43 E HN 0.755 nan 8.360 nan 0.000 0.446 44 G N 2.751 111.600 108.800 0.082 0.000 2.162 44 G HA2 -0.305 3.657 3.960 0.003 0.000 0.260 44 G HA3 -0.305 3.657 3.960 0.003 0.000 0.260 44 G C -0.157 174.778 174.900 0.059 0.000 0.976 44 G CA 0.552 45.688 45.100 0.060 0.000 0.655 44 G HN 0.630 nan 8.290 nan 0.000 0.533 45 E N -0.874 119.376 120.200 0.083 0.000 2.256 45 E HA 0.530 4.882 4.350 0.003 0.000 0.267 45 E C 1.148 177.785 176.600 0.061 0.000 0.892 45 E CA -0.102 56.345 56.400 0.077 0.000 0.775 45 E CB 1.350 31.117 29.700 0.110 0.000 1.207 45 E HN 0.242 nan 8.360 nan 0.000 0.420 46 T N -0.908 113.651 114.554 0.009 0.000 3.037 46 T HA 0.085 4.437 4.350 0.003 0.000 0.251 46 T C 0.861 175.511 174.700 -0.083 0.000 1.079 46 T CA -0.334 61.733 62.100 -0.055 0.000 1.067 46 T CB 0.164 68.993 68.868 -0.065 0.000 0.948 46 T HN 0.104 nan 8.240 nan 0.000 0.496 47 L N 2.650 123.832 121.223 -0.068 0.000 2.559 47 L HA 0.290 4.632 4.340 0.003 0.000 0.282 47 L C 0.264 176.982 176.870 -0.253 0.000 1.232 47 L CA 0.080 54.809 54.840 -0.186 0.000 0.885 47 L CB 0.188 42.126 42.059 -0.201 0.000 1.131 47 L HN 0.497 nan 8.230 nan 0.000 0.498 48 M N 5.018 124.432 119.600 -0.311 0.000 2.318 48 M HA 0.348 4.830 4.480 0.003 0.000 0.347 48 M C -1.056 174.953 176.300 -0.486 0.000 1.175 48 M CA -0.213 54.936 55.300 -0.252 0.000 1.075 48 M CB 0.722 33.246 32.600 -0.127 0.000 1.614 48 M HN 0.528 nan 8.290 nan 0.000 0.456 49 H N 1.903 120.756 119.070 -0.362 0.000 2.747 49 H HA 0.299 4.857 4.556 0.004 0.000 0.371 49 H C -1.455 173.689 175.328 -0.307 0.000 1.161 49 H CA -0.743 55.054 56.048 -0.418 0.000 1.167 49 H CB 1.853 31.152 29.762 -0.771 0.000 1.732 49 H HN 0.708 nan 8.280 nan 0.000 0.544 50 E N 0.796 120.993 120.200 -0.005 0.000 2.313 50 E HA 0.117 4.469 4.350 0.003 0.000 0.276 50 E C -0.235 176.371 176.600 0.010 0.000 1.031 50 E CA -0.484 55.937 56.400 0.035 0.000 0.857 50 E CB 0.892 30.610 29.700 0.029 0.000 1.040 50 E HN 0.528 nan 8.360 nan 0.000 0.408 51 c N 7.708 126.266 118.600 -0.069 0.000 2.067 51 c HA -0.026 4.546 4.570 0.003 0.000 0.397 51 c C -1.196 172.499 174.090 -0.658 0.000 1.545 51 c CA -0.860 55.155 56.329 -0.525 0.000 1.460 51 c CB 0.006 41.952 42.510 -0.939 0.000 2.591 51 c HN 0.700 nan 8.230 nan 0.000 0.585 52 P HA 0.131 nan 4.420 nan 0.000 0.240 52 P C -0.271 176.715 177.300 -0.522 0.000 1.190 52 P CA 1.151 63.826 63.100 -0.708 0.000 0.781 52 P CB 0.103 31.058 31.700 -1.242 0.000 0.931 53 D N -1.084 118.949 120.400 -0.611 0.000 2.354 53 D HA 0.086 4.728 4.640 0.003 0.000 0.230 53 D C -0.361 175.730 176.300 -0.350 0.000 1.361 53 D CA -0.587 53.211 54.000 -0.337 0.000 0.992 53 D CB 0.026 40.713 40.800 -0.189 0.000 1.409 53 D HN -0.160 nan 8.370 nan 0.000 0.573 54 Y N 2.368 122.603 120.300 -0.109 0.000 2.511 54 Y HA 0.080 4.633 4.550 0.004 0.000 0.279 54 Y C 1.796 177.650 175.900 -0.076 0.000 1.157 54 Y CA 0.006 58.065 58.100 -0.067 0.000 1.300 54 Y CB 0.489 38.954 38.460 0.009 0.000 1.052 54 Y HN 0.429 nan 8.280 nan 0.000 0.529 55 I N -1.207 119.390 120.570 0.044 0.000 2.512 55 I HA -0.117 4.055 4.170 0.003 0.000 0.247 55 I C 2.129 178.213 176.117 -0.054 0.000 1.094 55 I CA 0.982 62.284 61.300 0.004 0.000 1.427 55 I CB -1.453 36.549 38.000 0.004 0.000 1.149 55 I HN 0.024 nan 8.210 nan 0.000 0.438 56 T N 1.280 115.769 114.554 -0.108 0.000 2.737 56 T HA -0.139 4.213 4.350 0.003 0.000 0.269 56 T C 1.677 176.269 174.700 -0.181 0.000 1.040 56 T CA 1.664 63.645 62.100 -0.197 0.000 1.142 56 T CB -0.647 67.965 68.868 -0.428 0.000 0.861 56 T HN 0.523 nan 8.240 nan 0.000 0.456 57 G N 0.169 108.875 108.800 -0.156 0.000 3.026 57 G HA2 0.434 4.396 3.960 0.003 0.000 0.208 57 G HA3 0.434 4.396 3.960 0.003 0.000 0.208 57 G C 0.847 175.759 174.900 0.021 0.000 1.169 57 G CA 0.247 45.301 45.100 -0.077 0.000 0.788 57 G HN 0.813 nan 8.290 nan 0.000 0.533 58 G N 0.615 109.402 108.800 -0.022 0.000 2.601 58 G HA2 -0.204 3.758 3.960 0.003 0.000 0.252 58 G HA3 -0.204 3.758 3.960 0.003 0.000 0.252 58 G C -2.251 172.626 174.900 -0.038 0.000 1.294 58 G CA -0.386 44.710 45.100 -0.007 0.000 0.912 58 G HN 0.335 nan 8.290 nan 0.000 0.574 59 P HA 0.104 nan 4.420 nan 0.000 0.261 59 P C 0.198 177.349 177.300 -0.249 0.000 1.173 59 P CA 0.796 63.842 63.100 -0.090 0.000 0.760 59 P CB -0.064 31.608 31.700 -0.048 0.000 0.783 60 N N -0.230 118.204 118.700 -0.444 0.000 2.688 60 N HA -0.164 4.578 4.740 0.003 0.000 0.258 60 N C -0.282 174.216 175.510 -1.688 0.000 1.016 60 N CA 1.358 53.656 53.050 -1.253 0.000 0.747 60 N CB -1.353 36.437 38.487 -1.162 0.000 0.895 60 N HN 0.653 nan 8.380 nan 0.000 0.543 61 S N -1.890 113.123 115.700 -1.146 0.000 2.595 61 S HA 0.709 5.181 4.470 0.003 0.000 0.281 61 S C -0.517 173.843 174.600 -0.400 0.000 1.117 61 S CA -0.801 56.910 58.200 -0.816 0.000 0.873 61 S CB 2.977 65.874 63.200 -0.505 0.000 1.108 61 S HN 0.382 nan 8.310 nan 0.000 0.477 62 c N 2.385 120.749 118.600 -0.392 0.000 2.396 62 c HA 0.781 5.353 4.570 0.003 0.000 0.321 62 c C -0.823 172.874 174.090 -0.654 0.000 1.233 62 c CA -0.251 55.795 56.329 -0.471 0.000 1.440 62 c CB -0.108 42.136 42.510 -0.443 0.000 2.110 62 c HN 1.130 nan 8.230 nan 0.000 0.473 63 H N 3.472 122.090 119.070 -0.753 0.000 2.469 63 H HA 0.683 5.241 4.556 0.003 0.000 0.342 63 H C -1.502 173.354 175.328 -0.787 0.000 1.115 63 H CA -0.535 55.138 56.048 -0.625 0.000 1.204 63 H CB 0.784 30.317 29.762 -0.381 0.000 1.492 63 H HN 0.572 nan 8.280 nan 0.000 0.499 64 F N 3.972 123.188 119.950 -1.224 0.000 2.347 64 F HA 0.406 4.934 4.527 0.003 0.000 0.366 64 F C 1.098 176.464 175.800 -0.724 0.000 1.107 64 F CA -0.279 57.200 58.000 -0.869 0.000 1.058 64 F CB 1.441 39.780 39.000 -1.100 0.000 1.236 64 F HN 0.739 nan 8.300 nan 0.000 0.456 65 G N 2.606 111.288 108.800 -0.197 0.000 2.570 65 G HA2 0.110 4.072 3.960 0.003 0.000 0.276 65 G HA3 0.110 4.072 3.960 0.003 0.000 0.276 65 G C 0.882 175.836 174.900 0.090 0.000 1.346 65 G CA -0.482 44.616 45.100 -0.002 0.000 1.034 65 G HN 0.641 nan 8.290 nan 0.000 0.512 66 K N -0.488 119.949 120.400 0.062 0.000 2.057 66 K HA -0.155 4.167 4.320 0.003 0.000 0.207 66 K C 2.606 179.187 176.600 -0.032 0.000 1.049 66 K CA 1.690 57.988 56.287 0.019 0.000 0.931 66 K CB -0.107 32.386 32.500 -0.012 0.000 0.714 66 K HN 0.693 nan 8.250 nan 0.000 0.440 67 Q N -0.263 119.466 119.800 -0.119 0.000 2.437 67 Q HA -0.143 4.199 4.340 0.003 0.000 0.210 67 Q C 0.523 176.235 176.000 -0.481 0.000 0.972 67 Q CA 1.348 56.955 55.803 -0.327 0.000 0.903 67 Q CB 0.066 28.540 28.738 -0.441 0.000 0.967 67 Q HN 0.404 nan 8.270 nan 0.000 0.486 68 Y N -0.057 120.292 120.300 0.083 0.000 2.481 68 Y HA 0.341 4.894 4.550 0.004 0.000 0.247 68 Y C 0.012 176.070 175.900 0.264 0.000 1.151 68 Y CA -0.278 57.927 58.100 0.174 0.000 1.238 68 Y CB 1.225 39.813 38.460 0.215 0.000 1.179 68 Y HN -0.079 nan 8.280 nan 0.000 0.524 69 T N 1.333 116.053 114.554 0.277 0.000 2.779 69 T HA 0.584 4.936 4.350 0.003 0.000 0.280 69 T C -0.253 174.527 174.700 0.133 0.000 0.987 69 T CA -0.666 61.593 62.100 0.265 0.000 0.966 69 T CB 1.193 70.197 68.868 0.227 0.000 0.933 69 T HN 0.148 nan 8.240 nan 0.000 0.442 70 S N 3.159 118.932 115.700 0.122 0.000 2.588 70 S HA 0.749 5.221 4.470 0.003 0.000 0.275 70 S C -0.629 173.902 174.600 -0.115 0.000 1.130 70 S CA -1.204 57.004 58.200 0.013 0.000 0.855 70 S CB 1.387 64.611 63.200 0.040 0.000 1.116 70 S HN 0.409 nan 8.310 nan 0.000 0.472 71 M N 1.121 120.547 119.600 -0.290 0.000 2.267 71 M HA 0.308 4.790 4.480 0.003 0.000 0.303 71 M C -0.098 175.929 176.300 -0.454 0.000 1.164 71 M CA 0.074 54.936 55.300 -0.730 0.000 1.060 71 M CB -0.321 31.273 32.600 -1.677 0.000 1.455 71 M HN 1.005 nan 8.290 nan 0.000 0.483 72 W N -0.219 121.003 121.300 -0.131 0.000 3.750 72 W HA -0.224 4.438 4.660 0.004 0.000 0.329 72 W C 0.028 176.512 176.519 -0.059 0.000 1.247 72 W CA 0.338 57.624 57.345 -0.098 0.000 0.698 72 W CB -1.785 27.640 29.460 -0.058 0.000 2.324 72 W HN 0.762 nan 8.180 nan 0.000 1.357 73 R N 0.064 120.577 120.500 0.022 0.000 2.518 73 R HA 0.342 4.684 4.340 0.003 0.000 0.287 73 R C 0.144 176.416 176.300 -0.046 0.000 1.135 73 R CA -0.235 55.863 56.100 -0.005 0.000 0.967 73 R CB 0.981 31.251 30.300 -0.049 0.000 1.212 73 R HN -0.158 nan 8.270 nan 0.000 0.422 74 T N 4.096 118.653 114.554 0.004 0.000 2.901 74 T HA 0.150 4.502 4.350 0.003 0.000 0.301 74 T C -0.557 174.121 174.700 -0.038 0.000 1.012 74 T CA 0.442 62.575 62.100 0.055 0.000 1.135 74 T CB 0.152 69.104 68.868 0.139 0.000 0.936 74 T HN 0.237 nan 8.240 nan 0.000 0.539 75 Y N 2.033 122.274 120.300 -0.099 0.000 2.320 75 Y HA 0.486 5.038 4.550 0.003 0.000 0.334 75 Y C 0.191 175.991 175.900 -0.167 0.000 1.055 75 Y CA -1.174 56.854 58.100 -0.121 0.000 1.143 75 Y CB 0.663 38.985 38.460 -0.230 0.000 1.193 75 Y HN 0.444 nan 8.280 nan 0.000 0.477 76 I N 5.564 126.034 120.570 -0.167 0.000 2.354 76 I HA 0.397 4.569 4.170 0.003 0.000 0.286 76 I C -0.334 175.656 176.117 -0.212 0.000 1.007 76 I CA -0.351 60.694 61.300 -0.426 0.000 1.167 76 I CB 0.605 38.151 38.000 -0.756 0.000 1.320 76 I HN 0.523 nan 8.210 nan 0.000 0.458 77 M N 5.905 125.439 119.600 -0.110 0.000 2.644 77 M HA 0.838 5.320 4.480 0.003 0.000 0.304 77 M C -1.037 175.294 176.300 0.051 0.000 1.215 77 M CA -0.765 54.578 55.300 0.073 0.000 0.871 77 M CB 3.004 35.684 32.600 0.133 0.000 1.740 77 M HN 0.573 nan 8.290 nan 0.000 0.464 78 M N 2.413 122.077 119.600 0.107 0.000 2.465 78 M HA 0.686 5.168 4.480 0.003 0.000 0.284 78 M C -2.440 173.901 176.300 0.068 0.000 1.212 78 M CA -0.769 54.593 55.300 0.104 0.000 0.910 78 M CB 2.667 35.352 32.600 0.142 0.000 1.725 78 M HN 0.788 nan 8.290 nan 0.000 0.477 79 V N 4.251 124.159 119.914 -0.009 0.000 2.604 79 V HA 0.697 4.819 4.120 0.003 0.000 0.305 79 V C -1.327 174.673 176.094 -0.157 0.000 1.043 79 V CA -0.351 61.822 62.300 -0.211 0.000 0.888 79 V CB 2.027 33.468 31.823 -0.637 0.000 0.995 79 V HN 1.063 nan 8.190 nan 0.000 0.429 80 N N 5.515 124.069 118.700 -0.244 0.000 2.430 80 N HA 0.780 5.522 4.740 0.003 0.000 0.298 80 N C -0.763 174.554 175.510 -0.321 0.000 1.130 80 N CA -0.265 52.488 53.050 -0.495 0.000 0.894 80 N CB 2.152 39.944 38.487 -1.158 0.000 1.209 80 N HN 0.833 nan 8.380 nan 0.000 0.503 81 A N 0.504 123.122 122.820 -0.338 0.000 2.287 81 A HA 0.669 4.991 4.320 0.003 0.000 0.317 81 A C -0.234 177.128 177.584 -0.370 0.000 1.220 81 A CA -0.559 51.251 52.037 -0.378 0.000 0.835 81 A CB -0.040 18.834 19.000 -0.209 0.000 1.180 81 A HN 0.895 nan 8.150 nan 0.000 0.500 82 T N 0.389 114.719 114.554 -0.375 0.000 2.887 82 T HA 0.769 5.121 4.350 0.003 0.000 0.288 82 T C -0.422 174.146 174.700 -0.221 0.000 1.021 82 T CA -0.722 61.222 62.100 -0.260 0.000 1.000 82 T CB 1.601 70.343 68.868 -0.210 0.000 1.034 82 T HN 0.898 nan 8.240 nan 0.000 0.467 83 N N 0.269 118.879 118.700 -0.151 0.000 3.278 83 N HA 0.210 4.952 4.740 0.003 0.000 0.307 83 N C 0.841 176.304 175.510 -0.079 0.000 1.551 83 N CA -0.868 52.114 53.050 -0.112 0.000 0.794 83 N CB 0.695 39.123 38.487 -0.098 0.000 1.770 83 N HN 0.696 nan 8.380 nan 0.000 0.612 84 Q N -0.902 118.863 119.800 -0.059 0.000 2.369 84 Q HA 0.012 4.354 4.340 0.003 0.000 0.206 84 Q C 0.091 176.070 176.000 -0.036 0.000 0.963 84 Q CA 0.994 56.772 55.803 -0.043 0.000 0.894 84 Q CB -0.136 28.582 28.738 -0.034 0.000 0.965 84 Q HN 0.572 nan 8.270 nan 0.000 0.475 85 M N 0.297 119.874 119.600 -0.038 0.000 2.561 85 M HA 0.305 4.787 4.480 0.003 0.000 0.238 85 M C 0.837 177.120 176.300 -0.029 0.000 1.131 85 M CA 0.878 56.161 55.300 -0.028 0.000 1.046 85 M CB 0.310 32.896 32.600 -0.024 0.000 1.532 85 M HN 0.343 nan 8.290 nan 0.000 0.497 86 G N 0.073 108.847 108.800 -0.042 0.000 2.278 86 G HA2 0.162 4.124 3.960 0.003 0.000 0.265 86 G HA3 0.162 4.124 3.960 0.003 0.000 0.265 86 G C -1.295 173.561 174.900 -0.073 0.000 1.329 86 G CA -0.269 44.808 45.100 -0.040 0.000 1.017 86 G HN 0.488 nan 8.290 nan 0.000 0.472 87 S N -1.825 113.833 115.700 -0.070 0.000 2.565 87 S HA 0.871 5.343 4.470 0.003 0.000 0.269 87 S C -0.908 173.619 174.600 -0.121 0.000 1.153 87 S CA 0.435 58.549 58.200 -0.144 0.000 0.835 87 S CB 1.709 64.802 63.200 -0.179 0.000 1.122 87 S HN 2.166 nan 8.310 nan 0.000 0.462 88 S N 0.435 116.000 115.700 -0.225 0.000 2.546 88 S HA 0.767 5.239 4.470 0.003 0.000 0.272 88 S C -1.936 172.520 174.600 -0.241 0.000 1.140 88 S CA -0.626 57.506 58.200 -0.114 0.000 0.920 88 S CB 0.565 63.745 63.200 -0.035 0.000 1.083 88 S HN 0.556 nan 8.310 nan 0.000 0.476 89 F N 2.803 122.761 119.950 0.014 0.000 2.443 89 F HA 0.474 4.997 4.527 -0.006 0.000 0.335 89 F C 1.104 176.921 175.800 0.028 0.000 1.104 89 F CA -0.425 57.583 58.000 0.013 0.000 1.013 89 F CB 1.908 40.915 39.000 0.012 0.000 1.136 89 F HN 0.632 nan 8.300 nan 0.000 0.470 90 S N 1.314 117.128 115.700 0.190 0.000 2.589 90 S HA 0.111 4.583 4.470 0.003 0.000 0.265 90 S C -0.248 174.449 174.600 0.161 0.000 1.342 90 S CA -1.137 57.154 58.200 0.152 0.000 1.005 90 S CB 0.430 63.696 63.200 0.110 0.000 0.909 90 S HN 0.511 nan 8.310 nan 0.000 0.555 91 D N 1.550 122.032 120.400 0.136 0.000 2.443 91 D HA 0.070 4.712 4.640 0.003 0.000 0.234 91 D C 0.384 176.745 176.300 0.102 0.000 1.172 91 D CA 0.501 54.574 54.000 0.121 0.000 0.878 91 D CB 0.190 41.066 40.800 0.126 0.000 1.204 91 D HN 0.634 nan 8.370 nan 0.000 0.453 92 E N 0.142 120.387 120.200 0.075 0.000 2.373 92 E HA 0.221 4.573 4.350 0.003 0.000 0.267 92 E C -0.373 176.217 176.600 -0.016 0.000 1.032 92 E CA -0.398 55.993 56.400 -0.014 0.000 0.889 92 E CB 0.916 30.549 29.700 -0.112 0.000 0.984 92 E HN 0.154 nan 8.360 nan 0.000 0.425 93 L N 3.568 124.748 121.223 -0.072 0.000 2.333 93 L HA 0.301 4.643 4.340 0.003 0.000 0.280 93 L C -1.633 175.158 176.870 -0.132 0.000 1.004 93 L CA -0.483 54.360 54.840 0.005 0.000 0.820 93 L CB 0.690 42.787 42.059 0.064 0.000 1.247 93 L HN 0.385 nan 8.230 nan 0.000 0.416 94 Y N 4.628 124.966 120.300 0.064 0.000 2.367 94 Y HA 0.583 5.135 4.550 0.004 0.000 0.342 94 Y C -0.219 175.712 175.900 0.051 0.000 0.979 94 Y CA -0.495 57.637 58.100 0.053 0.000 1.161 94 Y CB 1.365 39.855 38.460 0.052 0.000 1.155 94 Y HN 0.297 nan 8.280 nan 0.000 0.503 95 V N 3.117 123.109 119.914 0.130 0.000 2.588 95 V HA 0.342 4.464 4.120 0.003 0.000 0.304 95 V C -0.822 175.275 176.094 0.005 0.000 1.042 95 V CA -0.990 61.337 62.300 0.043 0.000 0.877 95 V CB 2.082 33.856 31.823 -0.082 0.000 0.996 95 V HN 0.589 nan 8.190 nan 0.000 0.425 96 D N 2.524 122.913 120.400 -0.020 0.000 2.408 96 D HA 0.370 5.012 4.640 0.003 0.000 0.243 96 D C 0.858 176.934 176.300 -0.374 0.000 1.075 96 D CA -0.363 53.551 54.000 -0.143 0.000 0.832 96 D CB 2.509 43.297 40.800 -0.019 0.000 1.162 96 D HN 0.221 nan 8.370 nan 0.000 0.515 97 V N 3.327 122.898 119.914 -0.573 0.000 2.439 97 V HA -0.286 3.836 4.120 0.003 0.000 0.253 97 V C 2.282 178.050 176.094 -0.543 0.000 1.074 97 V CA 2.266 64.164 62.300 -0.670 0.000 1.076 97 V CB -0.801 30.580 31.823 -0.737 0.000 0.664 97 V HN 0.657 nan 8.190 nan 0.000 0.461 98 T N -0.820 113.303 114.554 -0.717 0.000 2.737 98 T HA -0.228 4.124 4.350 0.003 0.000 0.269 98 T C 1.372 175.653 174.700 -0.699 0.000 1.040 98 T CA 1.978 63.556 62.100 -0.870 0.000 1.142 98 T CB -0.385 67.724 68.868 -1.266 0.000 0.861 98 T HN 0.678 nan 8.240 nan 0.000 0.456 99 Y N 0.637 120.861 120.300 -0.127 0.000 2.555 99 Y HA 0.444 4.996 4.550 0.003 0.000 0.259 99 Y C 1.441 177.374 175.900 0.055 0.000 1.179 99 Y CA -0.702 57.361 58.100 -0.062 0.000 1.230 99 Y CB -0.105 38.330 38.460 -0.041 0.000 1.146 99 Y HN 0.256 nan 8.280 nan 0.000 0.526 100 I N -2.975 117.653 120.570 0.097 0.000 3.833 100 I HA 0.337 4.509 4.170 0.003 0.000 0.328 100 I C -0.680 175.545 176.117 0.180 0.000 1.554 100 I CA -0.451 60.963 61.300 0.190 0.000 1.116 100 I CB 0.031 38.059 38.000 0.047 0.000 1.182 100 I HN -0.267 nan 8.210 nan 0.000 0.459 101 V N 2.159 122.164 119.914 0.151 0.000 2.508 101 V HA 0.262 4.384 4.120 0.003 0.000 0.281 101 V C 0.034 176.273 176.094 0.240 0.000 1.041 101 V CA 0.168 62.553 62.300 0.142 0.000 1.016 101 V CB 0.804 32.654 31.823 0.045 0.000 0.984 101 V HN 0.541 nan 8.190 nan 0.000 0.478 102 Q N 6.255 126.176 119.800 0.201 0.000 2.334 102 Q HA 0.389 4.731 4.340 0.003 0.000 0.249 102 Q C -2.834 173.233 176.000 0.112 0.000 0.909 102 Q CA -1.482 54.424 55.803 0.171 0.000 0.823 102 Q CB 3.350 32.164 28.738 0.126 0.000 1.353 102 Q HN 0.511 nan 8.270 nan 0.000 0.433 103 P HA 0.207 nan 4.420 nan 0.000 0.276 103 P C -0.714 176.594 177.300 0.014 0.000 1.261 103 P CA -0.335 62.776 63.100 0.019 0.000 0.800 103 P CB 0.821 32.502 31.700 -0.033 0.000 1.066 104 D N 0.370 120.767 120.400 -0.004 0.000 2.360 104 D HA 0.210 4.852 4.640 0.003 0.000 0.242 104 D C -2.055 174.247 176.300 0.002 0.000 1.184 104 D CA -1.037 52.964 54.000 0.003 0.000 0.930 104 D CB -0.719 40.083 40.800 0.003 0.000 1.161 104 D HN 0.189 nan 8.370 nan 0.000 0.447 105 P HA 0.177 nan 4.420 nan 0.000 0.272 105 P C -2.471 174.855 177.300 0.044 0.000 1.223 105 P CA -0.856 62.250 63.100 0.010 0.000 0.784 105 P CB -0.114 31.592 31.700 0.010 0.000 0.923 106 P HA 0.139 nan 4.420 nan 0.000 0.270 106 P C -0.554 176.807 177.300 0.103 0.000 1.223 106 P CA 0.340 63.525 63.100 0.142 0.000 0.785 106 P CB 0.426 32.206 31.700 0.134 0.000 0.923 107 L N 1.224 122.527 121.223 0.133 0.000 2.313 107 L HA 0.343 4.685 4.340 0.003 0.000 0.268 107 L C 0.691 177.631 176.870 0.117 0.000 1.010 107 L CA -0.758 54.142 54.840 0.100 0.000 0.814 107 L CB 0.698 42.806 42.059 0.082 0.000 1.304 107 L HN 0.517 nan 8.230 nan 0.000 0.441 108 E N 0.308 120.560 120.200 0.086 0.000 2.476 108 E HA -0.241 4.111 4.350 0.003 0.000 0.251 108 E C -0.540 176.118 176.600 0.098 0.000 1.130 108 E CA 0.012 56.458 56.400 0.077 0.000 0.736 108 E CB -1.221 28.513 29.700 0.057 0.000 1.298 108 E HN 0.239 nan 8.360 nan 0.000 0.400 109 L N 0.600 121.890 121.223 0.111 0.000 2.559 109 L HA 0.242 4.584 4.340 0.003 0.000 0.274 109 L C 0.144 177.064 176.870 0.084 0.000 1.205 109 L CA 1.275 56.189 54.840 0.124 0.000 0.907 109 L CB 0.447 42.548 42.059 0.071 0.000 1.153 109 L HN 0.213 nan 8.230 nan 0.000 0.490 110 A N 4.755 127.620 122.820 0.075 0.000 2.475 110 A HA 0.855 5.177 4.320 0.003 0.000 0.301 110 A C -1.414 176.195 177.584 0.041 0.000 1.059 110 A CA -0.567 51.499 52.037 0.050 0.000 0.710 110 A CB 1.832 20.850 19.000 0.030 0.000 1.288 110 A HN 0.527 nan 8.150 nan 0.000 0.408 111 V N 1.116 121.068 119.914 0.065 0.000 2.971 111 V HA 0.650 4.772 4.120 0.003 0.000 0.309 111 V C -0.593 175.571 176.094 0.115 0.000 1.130 111 V CA -0.496 61.855 62.300 0.085 0.000 0.964 111 V CB 2.103 33.974 31.823 0.081 0.000 1.029 111 V HN 0.996 nan 8.190 nan 0.000 0.427 112 E N 1.433 121.732 120.200 0.166 0.000 2.343 112 E HA 0.517 4.869 4.350 0.003 0.000 0.278 112 E C -1.731 174.947 176.600 0.129 0.000 0.910 112 E CA -0.664 55.831 56.400 0.159 0.000 0.757 112 E CB 2.953 32.793 29.700 0.232 0.000 1.218 112 E HN 0.406 nan 8.360 nan 0.000 0.435 113 V N 2.841 122.792 119.914 0.062 0.000 2.498 113 V HA 0.269 4.391 4.120 0.003 0.000 0.279 113 V C -0.100 175.944 176.094 -0.084 0.000 1.048 113 V CA -0.162 62.154 62.300 0.027 0.000 0.967 113 V CB 0.903 32.767 31.823 0.068 0.000 0.988 113 V HN 0.468 nan 8.190 nan 0.000 0.473 114 K N 4.562 124.788 120.400 -0.289 0.000 2.413 114 K HA 0.507 4.829 4.320 0.003 0.000 0.257 114 K C -0.941 175.402 176.600 -0.428 0.000 0.946 114 K CA -0.533 55.452 56.287 -0.504 0.000 0.823 114 K CB 2.248 34.159 32.500 -0.983 0.000 1.109 114 K HN 0.638 nan 8.250 nan 0.000 0.427 115 Q N 3.689 123.344 119.800 -0.243 0.000 2.523 115 Q HA 0.271 4.613 4.340 0.003 0.000 0.251 115 Q C -2.287 173.629 176.000 -0.139 0.000 1.033 115 Q CA -1.762 53.932 55.803 -0.183 0.000 0.746 115 Q CB 1.583 30.250 28.738 -0.117 0.000 1.189 115 Q HN 0.388 nan 8.270 nan 0.000 0.508 116 P HA 0.135 nan 4.420 nan 0.000 0.282 116 P C -0.683 176.577 177.300 -0.066 0.000 1.259 116 P CA -0.632 62.424 63.100 -0.073 0.000 0.826 116 P CB 1.078 32.762 31.700 -0.027 0.000 1.064 117 E N -0.356 119.813 120.200 -0.053 0.000 2.299 117 E HA 0.130 4.482 4.350 0.003 0.000 0.272 117 E C 0.829 177.403 176.600 -0.043 0.000 1.043 117 E CA 0.575 56.947 56.400 -0.047 0.000 0.895 117 E CB -1.114 28.563 29.700 -0.038 0.000 1.011 117 E HN 0.700 nan 8.360 nan 0.000 0.432 118 D N -0.019 120.353 120.400 -0.047 0.000 3.009 118 D HA -0.286 4.356 4.640 0.003 0.000 0.223 118 D C 0.688 176.964 176.300 -0.041 0.000 1.192 118 D CA 2.144 56.118 54.000 -0.043 0.000 0.834 118 D CB -1.685 39.095 40.800 -0.034 0.000 1.088 118 D HN 0.871 nan 8.370 nan 0.000 0.403 119 R N -0.414 120.062 120.500 -0.040 0.000 2.457 119 R HA 0.684 5.026 4.340 0.003 0.000 0.284 119 R C 0.731 177.010 176.300 -0.035 0.000 1.024 119 R CA 0.266 56.346 56.100 -0.033 0.000 1.025 119 R CB 0.524 30.812 30.300 -0.021 0.000 1.063 119 R HN 0.685 nan 8.270 nan 0.000 0.493 120 K N 3.499 123.880 120.400 -0.031 0.000 2.524 120 K HA 0.124 4.446 4.320 0.003 0.000 0.279 120 K C -1.953 174.643 176.600 -0.008 0.000 0.993 120 K CA -0.392 55.869 56.287 -0.043 0.000 1.030 120 K CB 0.814 33.298 32.500 -0.026 0.000 0.891 120 K HN 0.810 nan 8.250 nan 0.000 0.488 121 P HA 0.317 nan 4.420 nan 0.000 0.274 121 P C -1.037 176.280 177.300 0.028 0.000 1.256 121 P CA -0.215 62.743 63.100 -0.236 0.000 0.795 121 P CB 0.367 31.647 31.700 -0.700 0.000 1.038 122 Y N -1.969 118.379 120.300 0.081 0.000 2.677 122 Y HA 0.595 5.147 4.550 0.003 0.000 0.334 122 Y C -1.896 174.171 175.900 0.277 0.000 1.196 122 Y CA -1.645 56.596 58.100 0.236 0.000 1.059 122 Y CB 0.392 38.899 38.460 0.079 0.000 1.315 122 Y HN 0.223 nan 8.280 nan 0.000 0.455 123 L N 3.502 124.952 121.223 0.378 0.000 2.276 123 L HA 0.383 4.725 4.340 0.003 0.000 0.286 123 L C -1.050 176.128 176.870 0.513 0.000 1.061 123 L CA -0.471 54.529 54.840 0.266 0.000 0.807 123 L CB 0.774 42.882 42.059 0.082 0.000 1.177 123 L HN 0.823 nan 8.230 nan 0.000 0.429 124 W N 8.364 129.781 121.300 0.195 0.000 2.283 124 W HA 0.486 5.148 4.660 0.004 0.000 0.317 124 W C -1.275 175.345 176.519 0.168 0.000 1.042 124 W CA -0.942 56.546 57.345 0.238 0.000 1.348 124 W CB 1.019 30.585 29.460 0.178 0.000 1.216 124 W HN 0.402 nan 8.180 nan 0.000 0.404 125 I N 6.883 127.457 120.570 0.007 0.000 2.412 125 I HA 0.382 4.554 4.170 0.003 0.000 0.296 125 I C -0.130 175.793 176.117 -0.323 0.000 0.987 125 I CA -0.706 60.584 61.300 -0.016 0.000 1.180 125 I CB 1.677 39.839 38.000 0.270 0.000 1.340 125 I HN 0.245 nan 8.210 nan 0.000 0.455 126 K N 5.430 125.686 120.400 -0.241 0.000 2.469 126 K HA 0.638 4.960 4.320 0.003 0.000 0.254 126 K C -1.637 174.910 176.600 -0.089 0.000 0.939 126 K CA -0.780 55.208 56.287 -0.498 0.000 0.812 126 K CB 3.007 35.190 32.500 -0.529 0.000 1.301 126 K HN 0.715 nan 8.250 nan 0.000 0.433 127 W N -1.008 120.146 121.300 -0.245 0.000 2.874 127 W HA 0.626 5.289 4.660 0.003 0.000 0.403 127 W C -1.398 175.017 176.519 -0.174 0.000 1.144 127 W CA -0.711 56.523 57.345 -0.187 0.000 1.175 127 W CB 0.636 29.974 29.460 -0.203 0.000 1.483 127 W HN 0.305 nan 8.180 nan 0.000 0.591 128 S N 1.998 117.813 115.700 0.191 0.000 2.599 128 S HA 0.660 5.132 4.470 0.003 0.000 0.287 128 S C -2.659 172.106 174.600 0.275 0.000 1.105 128 S CA -1.265 57.004 58.200 0.115 0.000 0.899 128 S CB 2.355 65.601 63.200 0.077 0.000 1.100 128 S HN 0.345 nan 8.310 nan 0.000 0.482 129 P HA 0.319 nan 4.420 nan 0.000 0.274 129 P C -2.814 174.573 177.300 0.145 0.000 1.246 129 P CA -1.453 61.821 63.100 0.289 0.000 0.795 129 P CB -0.697 31.142 31.700 0.231 0.000 1.006 130 P HA 0.029 nan 4.420 nan 0.000 0.270 130 P C 0.326 177.629 177.300 0.006 0.000 1.223 130 P CA 0.275 63.395 63.100 0.033 0.000 0.785 130 P CB -0.005 31.689 31.700 -0.011 0.000 0.923 131 T N 1.380 115.937 114.554 0.005 0.000 2.868 131 T HA 0.244 4.596 4.350 0.003 0.000 0.292 131 T C 1.059 175.747 174.700 -0.021 0.000 1.028 131 T CA -0.195 61.907 62.100 0.002 0.000 1.059 131 T CB -0.561 68.313 68.868 0.010 0.000 0.991 131 T HN 0.421 nan 8.240 nan 0.000 0.531 132 L N 1.389 122.602 121.223 -0.016 0.000 4.759 132 L HA -0.152 4.190 4.340 0.003 0.000 0.419 132 L C 0.037 176.870 176.870 -0.062 0.000 1.093 132 L CA 0.128 54.956 54.840 -0.021 0.000 1.037 132 L CB -1.714 40.341 42.059 -0.008 0.000 2.095 132 L HN 0.603 nan 8.230 nan 0.000 0.739 133 I N 0.609 121.113 120.570 -0.111 0.000 2.353 133 I HA 0.207 4.379 4.170 0.003 0.000 0.293 133 I C 0.491 176.589 176.117 -0.033 0.000 0.992 133 I CA -0.102 61.071 61.300 -0.213 0.000 1.268 133 I CB 1.486 39.222 38.000 -0.440 0.000 1.387 133 I HN -0.037 nan 8.210 nan 0.000 0.478 134 D N 7.163 127.620 120.400 0.096 0.000 2.499 134 D HA 0.236 4.878 4.640 0.003 0.000 0.225 134 D C 0.737 177.186 176.300 0.248 0.000 1.124 134 D CA -0.160 53.945 54.000 0.175 0.000 0.938 134 D CB 0.717 41.638 40.800 0.203 0.000 1.014 134 D HN 0.423 nan 8.370 nan 0.000 0.517 135 L N 2.866 124.193 121.223 0.174 0.000 2.209 135 L HA -0.057 4.285 4.340 0.003 0.000 0.207 135 L C 2.544 179.504 176.870 0.150 0.000 1.094 135 L CA 0.519 55.468 54.840 0.183 0.000 0.790 135 L CB -0.168 41.977 42.059 0.143 0.000 0.932 135 L HN 0.324 nan 8.230 nan 0.000 0.447 136 K N 0.234 120.707 120.400 0.122 0.000 2.148 136 K HA -0.120 4.202 4.320 0.003 0.000 0.204 136 K C 1.774 178.435 176.600 0.102 0.000 1.050 136 K CA 1.827 58.171 56.287 0.095 0.000 0.942 136 K CB -0.666 31.877 32.500 0.071 0.000 0.724 136 K HN 0.310 nan 8.250 nan 0.000 0.446 137 T N -3.116 111.515 114.554 0.129 0.000 3.113 137 T HA 0.211 4.563 4.350 0.003 0.000 0.256 137 T C 1.476 176.279 174.700 0.171 0.000 1.131 137 T CA 0.458 62.641 62.100 0.137 0.000 1.074 137 T CB -0.048 68.908 68.868 0.148 0.000 0.944 137 T HN 0.521 nan 8.240 nan 0.000 0.516 138 G N 0.461 109.371 108.800 0.183 0.000 2.159 138 G HA2 -0.284 3.678 3.960 0.003 0.000 0.256 138 G HA3 -0.284 3.678 3.960 0.003 0.000 0.256 138 G C 0.663 175.695 174.900 0.220 0.000 0.977 138 G CA 0.243 45.441 45.100 0.163 0.000 0.652 138 G HN 0.561 nan 8.290 nan 0.000 0.531 139 W N -0.485 120.872 121.300 0.095 0.000 2.338 139 W HA 0.234 4.896 4.660 0.003 0.000 0.304 139 W C 0.270 176.849 176.519 0.099 0.000 1.212 139 W CA 1.171 58.581 57.345 0.107 0.000 1.264 139 W CB 0.041 29.574 29.460 0.122 0.000 1.142 139 W HN 0.220 nan 8.180 nan 0.000 0.512 140 F N 0.802 120.761 119.950 0.015 0.000 2.520 140 F HA 0.349 4.877 4.527 0.003 0.000 0.322 140 F C -0.417 175.342 175.800 -0.069 0.000 1.103 140 F CA -0.419 57.515 58.000 -0.111 0.000 0.926 140 F CB 1.778 40.782 39.000 0.007 0.000 1.154 140 F HN -0.492 nan 8.300 nan 0.000 0.453 141 T N 6.406 120.840 114.554 -0.200 0.000 2.812 141 T HA 0.553 4.905 4.350 0.003 0.000 0.282 141 T C -1.542 173.139 174.700 -0.031 0.000 0.990 141 T CA -0.463 61.600 62.100 -0.061 0.000 0.960 141 T CB 1.352 70.118 68.868 -0.171 0.000 0.948 141 T HN 0.332 nan 8.240 nan 0.000 0.438 142 L N 4.063 125.317 121.223 0.052 0.000 2.346 142 L HA 0.673 5.015 4.340 0.003 0.000 0.276 142 L C -1.070 175.653 176.870 -0.245 0.000 1.006 142 L CA -0.747 54.040 54.840 -0.089 0.000 0.817 142 L CB 1.318 43.309 42.059 -0.113 0.000 1.272 142 L HN 0.591 nan 8.230 nan 0.000 0.421 143 L N 4.222 125.243 121.223 -0.337 0.000 2.333 143 L HA 0.564 4.906 4.340 0.003 0.000 0.269 143 L C -1.336 175.344 176.870 -0.316 0.000 1.010 143 L CA -0.843 53.858 54.840 -0.230 0.000 0.818 143 L CB 1.892 43.906 42.059 -0.075 0.000 1.306 143 L HN 0.437 nan 8.230 nan 0.000 0.430 144 Y N -0.074 120.211 120.300 -0.024 0.000 2.545 144 Y HA 0.517 5.069 4.550 0.003 0.000 0.348 144 Y C -0.385 175.449 175.900 -0.109 0.000 1.002 144 Y CA -0.743 57.353 58.100 -0.006 0.000 1.039 144 Y CB 2.299 40.739 38.460 -0.034 0.000 1.271 144 Y HN 0.459 nan 8.280 nan 0.000 0.467 145 E N 1.797 121.996 120.200 -0.002 0.000 2.293 145 E HA 0.608 4.960 4.350 0.003 0.000 0.270 145 E C -1.625 174.862 176.600 -0.189 0.000 0.879 145 E CA -0.602 55.716 56.400 -0.137 0.000 0.756 145 E CB 1.979 31.451 29.700 -0.380 0.000 1.208 145 E HN 0.553 nan 8.360 nan 0.000 0.428 146 I N 3.386 123.865 120.570 -0.153 0.000 2.493 146 I HA 0.461 4.633 4.170 0.003 0.000 0.298 146 I C -0.259 175.863 176.117 0.009 0.000 0.998 146 I CA -0.645 60.590 61.300 -0.107 0.000 1.137 146 I CB 1.504 39.384 38.000 -0.200 0.000 1.310 146 I HN 0.445 nan 8.210 nan 0.000 0.445 147 R N 6.925 127.354 120.500 -0.118 0.000 2.750 147 R HA 0.925 5.267 4.340 0.003 0.000 0.281 147 R C -1.677 174.633 176.300 0.016 0.000 0.972 147 R CA -0.872 55.110 56.100 -0.197 0.000 0.912 147 R CB 2.021 31.895 30.300 -0.711 0.000 1.187 147 R HN 0.666 nan 8.270 nan 0.000 0.464 148 L N -1.257 120.132 121.223 0.276 0.000 2.518 148 L HA 0.750 5.092 4.340 0.003 0.000 0.257 148 L C -1.585 175.454 176.870 0.281 0.000 0.980 148 L CA -1.050 53.989 54.840 0.333 0.000 0.837 148 L CB 2.714 44.899 42.059 0.210 0.000 1.410 148 L HN 0.902 nan 8.230 nan 0.000 0.410 149 K N 2.037 122.481 120.400 0.073 0.000 2.598 149 K HA 0.574 4.896 4.320 0.003 0.000 0.271 149 K C -3.021 173.346 176.600 -0.390 0.000 0.947 149 K CA -1.161 54.948 56.287 -0.297 0.000 0.854 149 K CB 2.925 34.765 32.500 -1.100 0.000 1.401 149 K HN 0.504 nan 8.250 nan 0.000 0.415 150 P HA 0.113 nan 4.420 nan 0.000 0.276 150 P C -0.997 176.084 177.300 -0.365 0.000 1.252 150 P CA -0.256 62.536 63.100 -0.513 0.000 0.802 150 P CB 0.504 31.867 31.700 -0.561 0.000 1.035 151 E N 1.266 121.320 120.200 -0.244 0.000 2.442 151 E HA -0.088 4.264 4.350 0.003 0.000 0.262 151 E C 0.383 176.871 176.600 -0.188 0.000 1.004 151 E CA 0.437 56.728 56.400 -0.182 0.000 0.928 151 E CB -0.012 29.633 29.700 -0.093 0.000 0.937 151 E HN 0.405 nan 8.360 nan 0.000 0.446 152 K N -1.281 119.014 120.400 -0.175 0.000 3.587 152 K HA -0.226 4.096 4.320 0.003 0.000 0.294 152 K C 0.019 176.517 176.600 -0.171 0.000 1.279 152 K CA 0.751 56.949 56.287 -0.147 0.000 1.004 152 K CB -1.479 30.954 32.500 -0.112 0.000 1.276 152 K HN 0.593 nan 8.250 nan 0.000 0.459 153 A N 0.904 123.586 122.820 -0.231 0.000 2.462 153 A HA 0.555 4.877 4.320 0.003 0.000 0.243 153 A C 1.500 178.943 177.584 -0.235 0.000 1.076 153 A CA 0.668 52.572 52.037 -0.221 0.000 0.773 153 A CB 0.606 19.454 19.000 -0.252 0.000 1.010 153 A HN 0.395 nan 8.150 nan 0.000 0.493 154 A N 1.771 124.496 122.820 -0.159 0.000 1.970 154 A HA 0.138 4.460 4.320 0.003 0.000 0.216 154 A C 0.792 178.301 177.584 -0.125 0.000 1.170 154 A CA 1.081 53.046 52.037 -0.120 0.000 0.645 154 A CB -0.111 18.850 19.000 -0.065 0.000 0.816 154 A HN 0.841 nan 8.150 nan 0.000 0.447 155 E N -1.946 118.170 120.200 -0.141 0.000 2.238 155 E HA 0.378 4.730 4.350 0.003 0.000 0.267 155 E C -1.599 174.902 176.600 -0.166 0.000 0.887 155 E CA -0.847 55.504 56.400 -0.083 0.000 0.769 155 E CB 1.129 30.826 29.700 -0.005 0.000 1.187 155 E HN 0.474 nan 8.360 nan 0.000 0.416 156 W N 1.695 122.947 121.300 -0.081 0.000 2.218 156 W HA 0.142 4.804 4.660 0.004 0.000 0.326 156 W C 0.381 176.847 176.519 -0.088 0.000 1.276 156 W CA -0.197 57.082 57.345 -0.110 0.000 1.210 156 W CB 0.519 29.864 29.460 -0.192 0.000 1.143 156 W HN 0.296 nan 8.180 nan 0.000 0.563 157 E N 3.055 123.344 120.200 0.148 0.000 2.200 157 E HA 0.350 4.702 4.350 0.003 0.000 0.283 157 E C -0.674 175.887 176.600 -0.065 0.000 1.015 157 E CA -0.554 55.857 56.400 0.019 0.000 0.819 157 E CB 1.165 30.888 29.700 0.038 0.000 1.081 157 E HN 0.243 nan 8.360 nan 0.000 0.397 158 I N 3.128 123.585 120.570 -0.189 0.000 2.412 158 I HA 0.207 4.379 4.170 0.003 0.000 0.296 158 I C -0.154 175.726 176.117 -0.394 0.000 0.987 158 I CA -0.654 60.542 61.300 -0.172 0.000 1.180 158 I CB 1.046 39.014 38.000 -0.053 0.000 1.340 158 I HN 0.376 nan 8.210 nan 0.000 0.455 159 H N 5.962 125.016 119.070 -0.027 0.000 2.658 159 H HA 0.241 4.799 4.556 0.003 0.000 0.337 159 H C -1.115 174.128 175.328 -0.142 0.000 1.009 159 H CA -0.648 55.339 56.048 -0.102 0.000 1.231 159 H CB 1.930 31.501 29.762 -0.318 0.000 1.508 159 H HN 0.461 nan 8.280 nan 0.000 0.517 160 F N 2.554 122.498 119.950 -0.011 0.000 2.472 160 F HA 0.318 4.847 4.527 0.003 0.000 0.364 160 F C 0.640 176.460 175.800 0.033 0.000 1.090 160 F CA -0.281 57.743 58.000 0.040 0.000 1.188 160 F CB 0.671 39.742 39.000 0.118 0.000 1.105 160 F HN 0.621 nan 8.300 nan 0.000 0.536 161 A N 5.218 127.737 122.820 -0.501 0.000 2.387 161 A HA 0.464 4.786 4.320 0.003 0.000 0.234 161 A C 1.483 178.912 177.584 -0.257 0.000 1.253 161 A CA 0.396 52.311 52.037 -0.204 0.000 0.894 161 A CB -1.211 17.827 19.000 0.064 0.000 0.963 161 A HN 1.401 nan 8.150 nan 0.000 0.508 162 G N 0.508 108.674 108.800 -1.057 0.000 2.634 162 G HA2 -0.391 3.571 3.960 0.003 0.000 0.309 162 G HA3 -0.391 3.571 3.960 0.003 0.000 0.309 162 G C 0.570 175.431 174.900 -0.065 0.000 1.265 162 G CA 0.768 45.569 45.100 -0.499 0.000 0.998 162 G HN 0.549 nan 8.290 nan 0.000 0.551 163 Q N 0.798 120.657 119.800 0.098 0.000 2.280 163 Q HA 0.164 4.506 4.340 0.003 0.000 0.201 163 Q C 1.029 177.180 176.000 0.252 0.000 0.890 163 Q CA 0.031 55.958 55.803 0.207 0.000 0.947 163 Q CB 0.363 29.178 28.738 0.128 0.000 1.081 163 Q HN 0.670 nan 8.270 nan 0.000 0.502 164 Q N 0.790 120.704 119.800 0.190 0.000 2.417 164 Q HA 0.061 4.403 4.340 0.003 0.000 0.241 164 Q C 0.618 176.521 176.000 -0.162 0.000 1.008 164 Q CA 0.560 56.387 55.803 0.041 0.000 0.901 164 Q CB 0.581 29.350 28.738 0.052 0.000 1.259 164 Q HN 0.111 nan 8.270 nan 0.000 0.489 165 T N -2.297 111.941 114.554 -0.527 0.000 3.243 165 T HA 0.205 4.557 4.350 0.003 0.000 0.264 165 T C -0.304 173.347 174.700 -1.750 0.000 1.000 165 T CA -0.477 60.829 62.100 -1.324 0.000 0.901 165 T CB -0.250 68.105 68.868 -0.855 0.000 1.083 165 T HN 0.691 nan 8.240 nan 0.000 0.559 166 E N -0.234 119.202 120.200 -1.273 0.000 2.423 166 E HA 0.675 5.027 4.350 0.003 0.000 0.280 166 E C -1.950 174.412 176.600 -0.397 0.000 1.030 166 E CA -1.147 54.626 56.400 -1.045 0.000 0.812 166 E CB 1.421 30.569 29.700 -0.920 0.000 1.313 166 E HN 0.105 nan 8.360 nan 0.000 0.456 167 F N 0.220 119.936 119.950 -0.389 0.000 2.693 167 F HA 0.514 5.043 4.527 0.004 0.000 0.309 167 F C -1.737 174.144 175.800 0.135 0.000 1.129 167 F CA -0.571 57.426 58.000 -0.005 0.000 0.948 167 F CB 2.139 41.247 39.000 0.180 0.000 1.315 167 F HN 0.446 nan 8.300 nan 0.000 0.447 168 K N 4.984 125.208 120.400 -0.295 0.000 2.426 168 K HA 0.659 4.981 4.320 0.003 0.000 0.254 168 K C -1.480 175.064 176.600 -0.094 0.000 0.936 168 K CA -0.601 55.675 56.287 -0.018 0.000 0.801 168 K CB 2.428 34.747 32.500 -0.301 0.000 1.139 168 K HN 0.450 nan 8.250 nan 0.000 0.424 169 I N 4.179 124.837 120.570 0.145 0.000 2.433 169 I HA 0.340 4.512 4.170 0.003 0.000 0.292 169 I C -0.633 175.566 176.117 0.137 0.000 1.001 169 I CA -1.111 60.229 61.300 0.067 0.000 1.119 169 I CB 1.252 39.269 38.000 0.028 0.000 1.289 169 I HN 0.270 nan 8.210 nan 0.000 0.438 170 L N 4.254 125.534 121.223 0.096 0.000 2.330 170 L HA 0.375 4.717 4.340 0.003 0.000 0.271 170 L C 0.496 177.453 176.870 0.144 0.000 1.013 170 L CA -0.385 54.549 54.840 0.158 0.000 0.816 170 L CB 1.636 43.747 42.059 0.087 0.000 1.287 170 L HN 0.945 nan 8.230 nan 0.000 0.435 171 S N 1.678 117.521 115.700 0.238 0.000 3.430 171 S HA -0.157 4.315 4.470 0.003 0.000 0.442 171 S C -0.626 173.964 174.600 -0.017 0.000 0.845 171 S CA 0.346 58.648 58.200 0.169 0.000 1.357 171 S CB -1.996 61.264 63.200 0.100 0.000 0.925 171 S HN 0.491 nan 8.310 nan 0.000 0.642 172 L N 1.970 123.141 121.223 -0.085 0.000 2.331 172 L HA 0.596 4.938 4.340 0.003 0.000 0.268 172 L C 0.940 177.695 176.870 -0.191 0.000 1.015 172 L CA -1.254 53.393 54.840 -0.321 0.000 0.807 172 L CB 0.828 42.526 42.059 -0.602 0.000 1.293 172 L HN 0.594 nan 8.230 nan 0.000 0.451 173 H N 0.369 119.541 119.070 0.170 0.000 2.668 173 H HA 0.193 4.751 4.556 0.003 0.000 0.303 173 H C -2.229 173.145 175.328 0.075 0.000 1.074 173 H CA -1.572 54.557 56.048 0.135 0.000 1.406 173 H CB 0.567 30.405 29.762 0.126 0.000 1.442 173 H HN 0.258 nan 8.280 nan 0.000 0.482 174 P HA -0.007 nan 4.420 nan 0.000 0.268 174 P C 0.999 178.363 177.300 0.106 0.000 1.205 174 P CA 0.875 64.059 63.100 0.139 0.000 0.771 174 P CB 0.808 32.632 31.700 0.208 0.000 0.858 175 G N 0.843 109.685 108.800 0.072 0.000 2.205 175 G HA2 -0.262 3.700 3.960 0.003 0.000 0.261 175 G HA3 -0.262 3.700 3.960 0.003 0.000 0.261 175 G C 0.263 175.187 174.900 0.040 0.000 0.980 175 G CA 0.156 45.288 45.100 0.053 0.000 0.632 175 G HN 0.650 nan 8.290 nan 0.000 0.533 176 Q N 0.654 120.491 119.800 0.062 0.000 2.230 176 Q HA 0.661 5.003 4.340 0.003 0.000 0.253 176 Q C 0.129 176.141 176.000 0.020 0.000 0.919 176 Q CA -0.550 55.250 55.803 -0.005 0.000 0.908 176 Q CB 0.858 29.573 28.738 -0.037 0.000 1.245 176 Q HN 0.383 nan 8.270 nan 0.000 0.437 177 K N 2.843 123.213 120.400 -0.050 0.000 2.172 177 K HA 0.296 4.618 4.320 0.003 0.000 0.276 177 K C -1.341 175.220 176.600 -0.066 0.000 1.013 177 K CA -0.368 55.941 56.287 0.037 0.000 0.913 177 K CB 0.512 33.044 32.500 0.053 0.000 1.055 177 K HN 0.592 nan 8.250 nan 0.000 0.461 178 Y N 2.834 123.148 120.300 0.024 0.000 2.468 178 Y HA 0.362 4.914 4.550 0.003 0.000 0.342 178 Y C -0.535 175.345 175.900 -0.034 0.000 1.021 178 Y CA -0.925 57.164 58.100 -0.017 0.000 1.079 178 Y CB 1.479 39.922 38.460 -0.029 0.000 1.226 178 Y HN 0.411 nan 8.280 nan 0.000 0.460 179 L N 3.165 124.410 121.223 0.037 0.000 2.275 179 L HA 0.580 4.922 4.340 0.003 0.000 0.288 179 L C -0.798 176.067 176.870 -0.008 0.000 1.046 179 L CA -0.304 54.441 54.840 -0.158 0.000 0.805 179 L CB 1.174 43.171 42.059 -0.104 0.000 1.193 179 L HN 0.345 nan 8.230 nan 0.000 0.426 180 V N 3.687 123.529 119.914 -0.120 0.000 2.604 180 V HA 0.588 4.710 4.120 0.003 0.000 0.305 180 V C -0.336 175.685 176.094 -0.123 0.000 1.043 180 V CA -0.730 61.544 62.300 -0.043 0.000 0.888 180 V CB 1.807 33.621 31.823 -0.016 0.000 0.995 180 V HN 0.732 nan 8.190 nan 0.000 0.429 181 Q N 1.724 121.426 119.800 -0.163 0.000 2.421 181 Q HA 0.782 5.124 4.340 0.003 0.000 0.280 181 Q C -1.610 174.378 176.000 -0.020 0.000 1.085 181 Q CA -0.707 55.006 55.803 -0.150 0.000 0.807 181 Q CB 3.294 31.825 28.738 -0.344 0.000 1.405 181 Q HN 0.553 nan 8.270 nan 0.000 0.419 182 V N 1.539 121.478 119.914 0.041 0.000 2.823 182 V HA 0.795 4.917 4.120 0.003 0.000 0.312 182 V C -1.449 174.607 176.094 -0.065 0.000 1.072 182 V CA -0.426 61.802 62.300 -0.120 0.000 0.937 182 V CB 1.957 33.417 31.823 -0.604 0.000 1.013 182 V HN 0.853 nan 8.190 nan 0.000 0.430 183 R N 4.394 124.703 120.500 -0.319 0.000 2.855 183 R HA 0.937 5.279 4.340 0.003 0.000 0.266 183 R C -1.163 175.097 176.300 -0.067 0.000 1.034 183 R CA -0.519 55.346 56.100 -0.392 0.000 0.944 183 R CB 1.489 31.169 30.300 -1.033 0.000 1.219 183 R HN 0.941 nan 8.270 nan 0.000 0.474 184 C N -0.433 118.921 119.300 0.091 0.000 2.994 184 C HA 0.845 5.307 4.460 0.003 0.000 0.305 184 C C -1.179 173.841 174.990 0.050 0.000 1.251 184 C CA -0.937 58.127 59.018 0.076 0.000 1.478 184 C CB 1.760 29.373 27.740 -0.212 0.000 1.922 184 C HN 1.110 nan 8.230 nan 0.000 0.472 185 K N 0.944 121.171 120.400 -0.289 0.000 2.477 185 K HA 0.858 5.180 4.320 0.003 0.000 0.255 185 K C -3.257 173.155 176.600 -0.313 0.000 0.952 185 K CA -1.485 54.534 56.287 -0.446 0.000 0.826 185 K CB 1.817 33.621 32.500 -1.161 0.000 1.331 185 K HN 0.416 nan 8.250 nan 0.000 0.437 186 P HA -0.051 nan 4.420 nan 0.000 0.271 186 P C -0.204 176.839 177.300 -0.428 0.000 1.233 186 P CA -0.075 62.855 63.100 -0.282 0.000 0.789 186 P CB 0.404 31.882 31.700 -0.369 0.000 0.951 187 D N -0.185 119.913 120.400 -0.504 0.000 2.154 187 D HA -0.229 4.413 4.640 0.003 0.000 0.190 187 D C 0.149 175.971 176.300 -0.797 0.000 1.003 187 D CA 2.129 55.736 54.000 -0.655 0.000 0.849 187 D CB -1.071 39.255 40.800 -0.790 0.000 0.942 187 D HN 0.478 nan 8.370 nan 0.000 0.446 188 H N -0.229 118.657 119.070 -0.306 0.000 2.860 188 H HA 0.692 5.250 4.556 0.003 0.000 0.312 188 H C 0.872 176.021 175.328 -0.299 0.000 0.995 188 H CA -0.108 55.777 56.048 -0.271 0.000 1.311 188 H CB 1.241 30.887 29.762 -0.193 0.000 1.478 188 H HN 0.432 nan 8.280 nan 0.000 0.508 189 G N 1.508 110.145 108.800 -0.273 0.000 2.398 189 G HA2 0.044 4.006 3.960 0.003 0.000 0.251 189 G HA3 0.044 4.006 3.960 0.003 0.000 0.251 189 G C -2.061 172.529 174.900 -0.518 0.000 1.277 189 G CA -0.889 43.989 45.100 -0.369 0.000 0.927 189 G HN 0.260 nan 8.290 nan 0.000 0.477 190 Y N -0.311 119.903 120.300 -0.145 0.000 2.387 190 Y HA 0.598 5.151 4.550 0.004 0.000 0.330 190 Y C 0.217 176.029 175.900 -0.147 0.000 1.133 190 Y CA -0.406 57.620 58.100 -0.123 0.000 1.152 190 Y CB 1.230 39.677 38.460 -0.022 0.000 1.215 190 Y HN 0.556 nan 8.280 nan 0.000 0.466 191 W N 2.612 123.948 121.300 0.060 0.000 2.210 191 W HA 0.264 4.926 4.660 0.003 0.000 0.330 191 W C 0.714 177.168 176.519 -0.109 0.000 1.334 191 W CA -0.319 56.971 57.345 -0.092 0.000 1.227 191 W CB 0.645 29.992 29.460 -0.189 0.000 1.178 191 W HN 0.604 nan 8.180 nan 0.000 0.560 192 S N 2.899 118.688 115.700 0.149 0.000 2.598 192 S HA 0.471 4.943 4.470 0.003 0.000 0.256 192 S C 0.341 174.881 174.600 -0.101 0.000 1.350 192 S CA -0.611 57.599 58.200 0.017 0.000 0.984 192 S CB 0.553 63.749 63.200 -0.008 0.000 0.930 192 S HN 0.686 nan 8.310 nan 0.000 0.577 193 A N 0.365 123.133 122.820 -0.087 0.000 2.445 193 A HA 0.334 4.656 4.320 0.003 0.000 0.242 193 A C -0.079 177.414 177.584 -0.152 0.000 1.075 193 A CA -0.630 51.343 52.037 -0.107 0.000 0.777 193 A CB -0.561 18.423 19.000 -0.026 0.000 1.013 193 A HN 0.777 nan 8.150 nan 0.000 0.493 194 W N 2.051 123.271 121.300 -0.134 0.000 2.314 194 W HA 0.253 4.915 4.660 0.003 0.000 0.339 194 W C 1.352 177.792 176.519 -0.132 0.000 1.293 194 W CA 0.783 58.018 57.345 -0.184 0.000 1.288 194 W CB 0.374 29.672 29.460 -0.270 0.000 1.186 194 W HN 0.890 nan 8.180 nan 0.000 0.566 195 S N 4.098 119.876 115.700 0.130 0.000 2.580 195 S HA 0.211 4.683 4.470 0.003 0.000 0.261 195 S C -2.073 172.556 174.600 0.049 0.000 1.366 195 S CA -1.354 56.883 58.200 0.062 0.000 0.996 195 S CB 0.159 63.377 63.200 0.030 0.000 0.902 195 S HN 0.214 nan 8.310 nan 0.000 0.566 196 P HA 0.292 nan 4.420 nan 0.000 0.269 196 P C -0.507 176.783 177.300 -0.018 0.000 1.215 196 P CA -0.231 62.884 63.100 0.025 0.000 0.780 196 P CB 0.095 31.823 31.700 0.047 0.000 0.898 197 A N 2.159 124.940 122.820 -0.066 0.000 2.407 197 A HA 0.493 4.815 4.320 0.003 0.000 0.248 197 A C 0.571 178.014 177.584 -0.236 0.000 1.082 197 A CA 0.128 52.021 52.037 -0.240 0.000 0.785 197 A CB -0.518 18.207 19.000 -0.459 0.000 1.020 197 A HN 0.628 nan 8.150 nan 0.000 0.489 198 T N -0.811 113.593 114.554 -0.251 0.000 2.925 198 T HA 0.744 5.096 4.350 0.003 0.000 0.285 198 T C -0.590 173.912 174.700 -0.331 0.000 1.021 198 T CA -0.433 61.590 62.100 -0.128 0.000 1.042 198 T CB 0.819 69.693 68.868 0.010 0.000 1.037 198 T HN 0.303 nan 8.240 nan 0.000 0.481 199 F N 0.938 120.925 119.950 0.062 0.000 2.508 199 F HA 0.779 5.308 4.527 0.003 0.000 0.325 199 F C -0.294 175.546 175.800 0.067 0.000 1.090 199 F CA -1.268 56.771 58.000 0.064 0.000 0.945 199 F CB 1.980 41.006 39.000 0.043 0.000 1.156 199 F HN 0.550 nan 8.300 nan 0.000 0.463 200 I N 2.386 123.094 120.570 0.231 0.000 2.610 200 I HA 0.280 4.452 4.170 0.003 0.000 0.289 200 I C -1.321 174.892 176.117 0.161 0.000 1.163 200 I CA -0.460 60.937 61.300 0.162 0.000 1.044 200 I CB 1.713 39.778 38.000 0.107 0.000 1.251 200 I HN 0.408 nan 8.210 nan 0.000 0.424 201 Q N 6.886 126.755 119.800 0.116 0.000 2.307 201 Q HA 0.368 4.710 4.340 0.003 0.000 0.259 201 Q C -0.709 175.323 176.000 0.053 0.000 0.998 201 Q CA -0.499 55.357 55.803 0.087 0.000 0.923 201 Q CB 1.327 30.103 28.738 0.063 0.000 1.196 201 Q HN 0.447 nan 8.270 nan 0.000 0.416 202 I N 6.654 127.248 120.570 0.041 0.000 2.396 202 I HA 0.174 4.346 4.170 0.003 0.000 0.289 202 I C -1.961 174.148 176.117 -0.012 0.000 1.056 202 I CA -2.771 58.482 61.300 -0.077 0.000 1.365 202 I CB 0.106 37.984 38.000 -0.203 0.000 1.407 202 I HN 0.219 nan 8.210 nan 0.000 0.509 203 P HA 0.185 nan 4.420 nan 0.000 0.272 203 P C 0.795 178.163 177.300 0.114 0.000 1.230 203 P CA -0.196 62.953 63.100 0.082 0.000 0.788 203 P CB 0.597 32.360 31.700 0.105 0.000 0.949 204 S N 0.502 116.257 115.700 0.092 0.000 2.370 204 S HA -0.160 4.312 4.470 0.003 0.000 0.226 204 S C 1.028 175.700 174.600 0.120 0.000 1.033 204 S CA 1.662 59.918 58.200 0.094 0.000 1.011 204 S CB -0.974 62.263 63.200 0.063 0.000 0.852 204 S HN 0.669 nan 8.310 nan 0.000 0.457 205 D N 0.474 120.941 120.400 0.111 0.000 2.396 205 D HA -0.021 4.621 4.640 0.003 0.000 0.255 205 D C 0.340 176.717 176.300 0.128 0.000 1.224 205 D CA -0.036 54.022 54.000 0.096 0.000 0.894 205 D CB -0.457 40.379 40.800 0.060 0.000 0.939 205 D HN 0.240 nan 8.370 nan 0.000 0.506 206 F N 0.000 119.964 119.950 0.023 0.000 2.286 206 F HA 0.000 4.529 4.527 0.003 0.000 0.279 206 F CA 0.000 58.011 58.000 0.018 0.000 1.383 206 F CB 0.000 39.020 39.000 0.033 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574