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 3ksh_1_A DATA FIRST_RESID 3 DATA SEQUENCE TINPTNYTLL KKQAASLIED EHHMIAILSN MSALLNDNLD QINWVGFYLL DATA SEQUENCE EQNELILGPF QGHPAcVHIP IGKGVCGTAV SERRTQVVAD VHQFKGHIAc DATA SEQUENCE DANSKSEIVV PIFKDDKIIG VLDIDAPITD RFDDNDKEHL EAIVKIIEKQ DATA SEQUENCE LA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.677 174.700 -0.038 0.000 1.109 3 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 3 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 4 I N 3.174 123.719 120.570 -0.041 0.000 2.382 4 I HA 0.369 4.539 4.170 0.000 0.000 0.285 4 I C 0.186 176.278 176.117 -0.042 0.000 1.007 4 I CA -0.820 60.448 61.300 -0.053 0.000 1.142 4 I CB 1.469 39.427 38.000 -0.069 0.000 1.289 4 I HN 0.494 nan 8.210 nan 0.000 0.453 5 N N 9.019 127.692 118.700 -0.045 0.000 2.497 5 N HA 0.226 4.966 4.740 0.000 0.000 0.268 5 N C -2.260 173.218 175.510 -0.053 0.000 1.171 5 N CA -0.964 52.059 53.050 -0.044 0.000 0.948 5 N CB 0.745 39.205 38.487 -0.046 0.000 1.069 5 N HN 0.289 nan 8.380 nan 0.000 0.460 6 P HA 0.136 nan 4.420 nan 0.000 0.274 6 P C -0.905 176.321 177.300 -0.124 0.000 1.237 6 P CA -0.236 62.829 63.100 -0.058 0.000 0.793 6 P CB 0.725 32.409 31.700 -0.027 0.000 0.977 7 T N 1.452 115.872 114.554 -0.223 0.000 2.823 7 T HA 0.216 4.566 4.350 0.000 0.000 0.279 7 T C 0.270 174.727 174.700 -0.406 0.000 0.998 7 T CA -0.472 61.385 62.100 -0.404 0.000 0.994 7 T CB 0.248 68.647 68.868 -0.781 0.000 0.960 7 T HN 0.388 nan 8.240 nan 0.000 0.448 8 N N 2.377 120.909 118.700 -0.280 0.000 2.739 8 N HA 0.088 4.828 4.740 0.000 0.000 0.266 8 N C 0.352 175.745 175.510 -0.194 0.000 1.168 8 N CA -0.239 52.704 53.050 -0.177 0.000 1.055 8 N CB 0.081 38.508 38.487 -0.101 0.000 1.393 8 N HN 0.541 nan 8.380 nan 0.000 0.514 9 Y N 1.079 121.247 120.300 -0.221 0.000 2.274 9 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 9 Y C 2.432 178.218 175.900 -0.190 0.000 1.145 9 Y CA 1.094 59.022 58.100 -0.286 0.000 1.203 9 Y CB -0.273 37.741 38.460 -0.743 0.000 0.984 9 Y HN 0.460 nan 8.280 nan 0.000 0.533 10 T N 0.206 114.753 114.554 -0.012 0.000 2.708 10 T HA -0.185 4.165 4.350 0.000 0.000 0.266 10 T C 2.051 176.769 174.700 0.029 0.000 1.037 10 T CA 1.459 63.578 62.100 0.031 0.000 1.146 10 T CB -0.516 68.370 68.868 0.030 0.000 0.865 10 T HN 0.258 nan 8.240 nan 0.000 0.435 11 L N 0.155 121.380 121.223 0.003 0.000 2.179 11 L HA 0.063 4.403 4.340 0.000 0.000 0.208 11 L C 2.395 179.270 176.870 0.008 0.000 1.096 11 L CA 0.420 55.261 54.840 0.002 0.000 0.779 11 L CB -0.428 41.622 42.059 -0.015 0.000 0.922 11 L HN 0.207 nan 8.230 nan 0.000 0.443 12 L N 0.246 121.472 121.223 0.005 0.000 2.083 12 L HA -0.213 4.127 4.340 0.000 0.000 0.209 12 L C 2.452 179.358 176.870 0.061 0.000 1.083 12 L CA 1.806 56.660 54.840 0.023 0.000 0.752 12 L CB -0.432 41.637 42.059 0.017 0.000 0.899 12 L HN 0.096 nan 8.230 nan 0.000 0.433 13 K N -0.798 119.651 120.400 0.082 0.000 2.057 13 K HA -0.195 4.125 4.320 0.000 0.000 0.207 13 K C 2.102 178.734 176.600 0.054 0.000 1.049 13 K CA 1.397 57.734 56.287 0.084 0.000 0.931 13 K CB -0.122 32.436 32.500 0.096 0.000 0.714 13 K HN 0.091 nan 8.250 nan 0.000 0.440 14 K N 1.308 121.733 120.400 0.041 0.000 2.057 14 K HA -0.105 4.215 4.320 0.000 0.000 0.207 14 K C 2.064 178.677 176.600 0.021 0.000 1.049 14 K CA 1.390 57.694 56.287 0.028 0.000 0.931 14 K CB -0.122 32.391 32.500 0.021 0.000 0.714 14 K HN 0.197 nan 8.250 nan 0.000 0.440 15 Q N -0.543 119.269 119.800 0.020 0.000 2.079 15 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 15 Q C 2.108 178.120 176.000 0.019 0.000 0.974 15 Q CA 1.401 57.213 55.803 0.014 0.000 0.840 15 Q CB -0.220 28.523 28.738 0.008 0.000 0.898 15 Q HN 0.344 nan 8.270 nan 0.000 0.430 16 A N 1.433 124.272 122.820 0.032 0.000 1.883 16 A HA -0.180 4.140 4.320 0.000 0.000 0.217 16 A C 2.354 179.952 177.584 0.023 0.000 1.186 16 A CA 1.691 53.751 52.037 0.038 0.000 0.624 16 A CB -0.919 18.118 19.000 0.062 0.000 0.822 16 A HN 0.412 nan 8.150 nan 0.000 0.444 17 A N -0.599 122.235 122.820 0.022 0.000 2.032 17 A HA -0.112 4.208 4.320 0.000 0.000 0.221 17 A C 2.382 179.966 177.584 -0.000 0.000 1.165 17 A CA 2.224 54.268 52.037 0.011 0.000 0.645 17 A CB -0.693 18.315 19.000 0.014 0.000 0.807 17 A HN 0.486 nan 8.150 nan 0.000 0.453 18 S N -0.286 115.415 115.700 0.002 0.000 2.336 18 S HA 0.035 4.505 4.470 0.000 0.000 0.216 18 S C 1.487 176.081 174.600 -0.009 0.000 1.032 18 S CA 1.040 59.238 58.200 -0.004 0.000 0.973 18 S CB -0.423 62.776 63.200 -0.001 0.000 0.888 18 S HN 0.522 nan 8.310 nan 0.000 0.455 19 L N 1.157 122.377 121.223 -0.006 0.000 2.784 19 L HA 0.094 4.434 4.340 0.000 0.000 0.247 19 L C 1.189 178.045 176.870 -0.023 0.000 1.162 19 L CA 0.528 55.361 54.840 -0.011 0.000 0.881 19 L CB -0.546 41.511 42.059 -0.004 0.000 1.032 19 L HN 0.339 nan 8.230 nan 0.000 0.446 20 I N -2.145 118.408 120.570 -0.029 0.000 4.033 20 I HA 0.026 4.196 4.170 0.000 0.000 0.296 20 I C 1.208 177.279 176.117 -0.077 0.000 1.210 20 I CA -0.123 61.146 61.300 -0.052 0.000 1.341 20 I CB 0.519 38.497 38.000 -0.037 0.000 1.369 20 I HN 0.096 nan 8.210 nan 0.000 0.453 21 E N 2.240 122.407 120.200 -0.055 0.000 2.452 21 E HA -0.155 4.195 4.350 0.000 0.000 0.261 21 E C -0.346 176.213 176.600 -0.068 0.000 0.987 21 E CA 0.490 56.855 56.400 -0.060 0.000 0.926 21 E CB 0.333 30.017 29.700 -0.027 0.000 0.934 21 E HN 0.215 nan 8.360 nan 0.000 0.452 22 D N 1.590 121.937 120.400 -0.088 0.000 3.046 22 D HA -0.160 4.480 4.640 0.000 0.000 0.210 22 D C -0.894 175.358 176.300 -0.080 0.000 1.124 22 D CA 1.165 55.141 54.000 -0.041 0.000 0.986 22 D CB -0.594 40.215 40.800 0.015 0.000 1.118 22 D HN 0.442 nan 8.370 nan 0.000 0.416 23 E N -0.530 119.537 120.200 -0.221 0.000 2.179 23 E HA 0.452 4.802 4.350 0.000 0.000 0.275 23 E C 0.504 176.848 176.600 -0.428 0.000 0.945 23 E CA -0.346 55.954 56.400 -0.168 0.000 0.792 23 E CB 1.124 30.773 29.700 -0.085 0.000 1.125 23 E HN 0.316 nan 8.360 nan 0.000 0.397 24 H N -0.438 118.601 119.070 -0.052 0.000 3.233 24 H HA 0.179 4.735 4.556 -0.000 0.000 0.263 24 H C -0.504 174.709 175.328 -0.192 0.000 1.168 24 H CA -0.084 55.888 56.048 -0.126 0.000 1.159 24 H CB 0.362 30.024 29.762 -0.167 0.000 1.593 24 H HN 0.379 nan 8.280 nan 0.000 0.580 25 H N 0.960 120.052 119.070 0.038 0.000 2.761 25 H HA 0.074 4.630 4.556 0.000 0.000 0.284 25 H C 1.342 176.647 175.328 -0.039 0.000 1.105 25 H CA -0.265 55.786 56.048 0.005 0.000 1.352 25 H CB 0.998 30.759 29.762 -0.001 0.000 1.423 25 H HN 0.230 nan 8.280 nan 0.000 0.464 26 M N 3.312 122.934 119.600 0.037 0.000 2.082 26 M HA -0.198 4.282 4.480 0.000 0.000 0.258 26 M C 1.019 177.282 176.300 -0.061 0.000 1.069 26 M CA 1.757 57.035 55.300 -0.036 0.000 1.102 26 M CB 0.096 32.667 32.600 -0.048 0.000 1.336 26 M HN 0.581 nan 8.290 nan 0.000 0.404 27 I N 0.944 121.503 120.570 -0.019 0.000 2.208 27 I HA -0.225 3.945 4.170 0.000 0.000 0.245 27 I C 2.758 178.841 176.117 -0.057 0.000 1.097 27 I CA 1.626 62.898 61.300 -0.046 0.000 1.363 27 I CB -2.050 35.937 38.000 -0.022 0.000 1.051 27 I HN 0.398 nan 8.210 nan 0.000 0.413 28 A N 0.979 123.784 122.820 -0.024 0.000 1.902 28 A HA -0.159 4.161 4.320 0.000 0.000 0.217 28 A C 2.393 179.946 177.584 -0.050 0.000 1.181 28 A CA 1.327 53.343 52.037 -0.035 0.000 0.623 28 A CB -0.717 18.278 19.000 -0.009 0.000 0.818 28 A HN 0.372 nan 8.150 nan 0.000 0.443 29 I N -0.234 120.299 120.570 -0.061 0.000 2.179 29 I HA -0.267 3.903 4.170 0.000 0.000 0.242 29 I C 2.334 178.362 176.117 -0.148 0.000 1.088 29 I CA 1.221 62.464 61.300 -0.094 0.000 1.357 29 I CB -0.355 37.577 38.000 -0.113 0.000 1.051 29 I HN 0.296 nan 8.210 nan 0.000 0.409 30 L N -0.300 120.774 121.223 -0.248 0.000 2.093 30 L HA -0.153 4.187 4.340 0.000 0.000 0.208 30 L C 2.672 179.494 176.870 -0.080 0.000 1.085 30 L CA 1.005 55.588 54.840 -0.428 0.000 0.755 30 L CB -0.614 41.063 42.059 -0.636 0.000 0.904 30 L HN 0.184 nan 8.230 nan 0.000 0.435 31 S N 0.107 115.769 115.700 -0.062 0.000 2.348 31 S HA -0.140 4.330 4.470 0.000 0.000 0.221 31 S C 1.777 176.367 174.600 -0.017 0.000 1.033 31 S CA 1.292 59.472 58.200 -0.034 0.000 1.010 31 S CB -0.300 62.861 63.200 -0.066 0.000 0.891 31 S HN 0.423 nan 8.310 nan 0.000 0.442 32 N N 0.973 119.658 118.700 -0.024 0.000 2.188 32 N HA 0.053 4.793 4.740 0.000 0.000 0.184 32 N C 1.574 177.098 175.510 0.023 0.000 1.018 32 N CA 0.863 53.905 53.050 -0.013 0.000 0.858 32 N CB -0.319 38.156 38.487 -0.019 0.000 0.989 32 N HN 0.252 nan 8.380 nan 0.000 0.426 33 M N 0.555 120.191 119.600 0.060 0.000 2.175 33 M HA -0.057 4.423 4.480 0.000 0.000 0.264 33 M C 2.185 178.592 176.300 0.179 0.000 1.063 33 M CA 0.973 56.356 55.300 0.138 0.000 1.119 33 M CB -1.244 31.479 32.600 0.204 0.000 1.377 33 M HN 0.181 nan 8.290 nan 0.000 0.415 34 S N 0.498 116.328 115.700 0.217 0.000 2.382 34 S HA -0.067 4.403 4.470 0.000 0.000 0.228 34 S C 2.107 176.697 174.600 -0.016 0.000 1.027 34 S CA 1.252 59.500 58.200 0.080 0.000 0.991 34 S CB -0.618 62.603 63.200 0.036 0.000 0.823 34 S HN 0.416 nan 8.310 nan 0.000 0.469 35 A N 1.866 124.676 122.820 -0.018 0.000 1.873 35 A HA 0.136 4.456 4.320 0.000 0.000 0.215 35 A C 2.244 179.815 177.584 -0.022 0.000 1.186 35 A CA 1.453 53.466 52.037 -0.041 0.000 0.616 35 A CB -0.952 18.021 19.000 -0.046 0.000 0.823 35 A HN 0.529 nan 8.150 nan 0.000 0.442 36 L N -0.051 121.173 121.223 0.002 0.000 2.012 36 L HA -0.145 4.195 4.340 0.000 0.000 0.210 36 L C 2.319 179.193 176.870 0.007 0.000 1.073 36 L CA 1.827 56.671 54.840 0.007 0.000 0.748 36 L CB -0.506 41.568 42.059 0.025 0.000 0.891 36 L HN 0.411 nan 8.230 nan 0.000 0.431 37 L N -0.530 120.707 121.223 0.023 0.000 2.046 37 L HA -0.217 4.123 4.340 0.000 0.000 0.208 37 L C 2.370 179.241 176.870 0.002 0.000 1.077 37 L CA 1.572 56.428 54.840 0.025 0.000 0.747 37 L CB -0.811 41.269 42.059 0.034 0.000 0.896 37 L HN 0.413 nan 8.230 nan 0.000 0.432 38 N N 0.151 118.839 118.700 -0.020 0.000 2.166 38 N HA -0.200 4.540 4.740 0.000 0.000 0.186 38 N C 1.339 176.831 175.510 -0.030 0.000 1.019 38 N CA 1.361 54.392 53.050 -0.032 0.000 0.856 38 N CB -0.032 38.417 38.487 -0.063 0.000 0.993 38 N HN 0.211 nan 8.380 nan 0.000 0.426 39 D N -0.850 119.532 120.400 -0.031 0.000 2.347 39 D HA 0.028 4.668 4.640 0.000 0.000 0.215 39 D C 0.494 176.770 176.300 -0.039 0.000 0.976 39 D CA 0.573 54.553 54.000 -0.033 0.000 0.884 39 D CB -0.060 40.721 40.800 -0.031 0.000 0.915 39 D HN 0.380 nan 8.370 nan 0.000 0.526 40 N N -0.322 118.353 118.700 -0.042 0.000 2.159 40 N HA 0.120 4.860 4.740 0.000 0.000 0.217 40 N C -0.218 175.237 175.510 -0.091 0.000 1.223 40 N CA -0.020 52.988 53.050 -0.070 0.000 0.896 40 N CB 1.838 40.277 38.487 -0.079 0.000 1.064 40 N HN 0.113 nan 8.380 nan 0.000 0.518 41 L N 1.267 122.462 121.223 -0.047 0.000 2.313 41 L HA 0.346 4.686 4.340 0.000 0.000 0.283 41 L C -0.334 176.523 176.870 -0.022 0.000 1.013 41 L CA -0.741 54.083 54.840 -0.026 0.000 0.816 41 L CB 1.952 44.048 42.059 0.062 0.000 1.236 41 L HN -0.129 nan 8.230 nan 0.000 0.419 42 D N 2.369 122.744 120.400 -0.042 0.000 2.294 42 D HA 0.150 4.790 4.640 0.000 0.000 0.250 42 D C -0.062 176.209 176.300 -0.048 0.000 1.058 42 D CA 0.213 54.187 54.000 -0.043 0.000 0.950 42 D CB 0.850 41.618 40.800 -0.053 0.000 1.158 42 D HN 0.330 nan 8.370 nan 0.000 0.453 43 Q N -0.171 119.602 119.800 -0.045 0.000 2.463 43 Q HA -0.175 4.165 4.340 0.000 0.000 0.299 43 Q C -0.632 175.338 176.000 -0.050 0.000 1.353 43 Q CA 0.853 56.622 55.803 -0.057 0.000 0.828 43 Q CB -2.112 26.571 28.738 -0.092 0.000 1.157 43 Q HN 0.581 nan 8.270 nan 0.000 0.436 44 I N -3.095 117.477 120.570 0.004 0.000 2.934 44 I HA 0.616 4.786 4.170 0.000 0.000 0.306 44 I C 0.797 176.954 176.117 0.066 0.000 1.110 44 I CA -0.851 60.491 61.300 0.070 0.000 1.019 44 I CB 1.987 40.073 38.000 0.144 0.000 1.227 44 I HN -0.061 nan 8.210 nan 0.000 0.434 45 N N 1.763 120.530 118.700 0.110 0.000 2.159 45 N HA 0.197 4.937 4.740 0.000 0.000 0.217 45 N C -0.962 174.659 175.510 0.186 0.000 1.223 45 N CA -0.183 52.921 53.050 0.090 0.000 0.896 45 N CB 0.408 38.939 38.487 0.072 0.000 1.064 45 N HN 0.901 nan 8.380 nan 0.000 0.518 46 W N 0.228 121.530 121.300 0.003 0.000 3.800 46 W HA 0.574 5.234 4.660 -0.000 0.000 0.299 46 W C -2.108 174.424 176.519 0.022 0.000 1.231 46 W CA -0.848 56.505 57.345 0.013 0.000 1.232 46 W CB 1.327 30.776 29.460 -0.019 0.000 1.291 46 W HN -0.112 nan 8.180 nan 0.000 0.514 47 V N 6.647 126.440 119.914 -0.202 0.000 2.711 47 V HA 0.966 5.086 4.120 0.000 0.000 0.304 47 V C -0.484 175.290 176.094 -0.532 0.000 1.097 47 V CA 0.548 62.743 62.300 -0.175 0.000 0.906 47 V CB 1.092 32.856 31.823 -0.099 0.000 1.015 47 V HN 1.122 nan 8.190 nan 0.000 0.427 48 G N 4.970 113.494 108.800 -0.459 0.000 2.428 48 G HA2 0.604 4.564 3.960 0.000 0.000 0.305 48 G HA3 0.604 4.564 3.960 0.000 0.000 0.305 48 G C -1.973 172.645 174.900 -0.470 0.000 1.260 48 G CA -0.523 44.288 45.100 -0.482 0.000 0.853 48 G HN 0.668 nan 8.290 nan 0.000 0.480 49 F N -0.824 119.191 119.950 0.108 0.000 2.577 49 F HA 0.759 5.286 4.527 -0.000 0.000 0.318 49 F C -0.906 174.925 175.800 0.051 0.000 1.065 49 F CA -0.731 57.349 58.000 0.133 0.000 0.929 49 F CB 2.443 41.480 39.000 0.062 0.000 1.237 49 F HN 0.368 nan 8.300 nan 0.000 0.468 50 Y N 1.847 122.321 120.300 0.290 0.000 2.462 50 Y HA 0.685 5.234 4.550 -0.000 0.000 0.346 50 Y C -0.749 175.230 175.900 0.132 0.000 0.976 50 Y CA -0.883 57.319 58.100 0.170 0.000 1.044 50 Y CB 1.902 40.414 38.460 0.086 0.000 1.230 50 Y HN 0.298 nan 8.280 nan 0.000 0.455 51 L N 4.159 125.508 121.223 0.212 0.000 2.329 51 L HA 0.478 4.818 4.340 0.000 0.000 0.279 51 L C -0.781 176.151 176.870 0.103 0.000 1.014 51 L CA -0.859 54.055 54.840 0.125 0.000 0.814 51 L CB 1.698 43.800 42.059 0.071 0.000 1.257 51 L HN 0.465 nan 8.230 nan 0.000 0.424 52 L N 3.622 124.883 121.223 0.063 0.000 2.385 52 L HA 0.245 4.585 4.340 0.000 0.000 0.281 52 L C -0.264 176.630 176.870 0.039 0.000 1.106 52 L CA 0.246 55.111 54.840 0.043 0.000 0.856 52 L CB 0.286 42.350 42.059 0.009 0.000 1.186 52 L HN 0.639 nan 8.230 nan 0.000 0.453 53 E N 3.753 123.982 120.200 0.049 0.000 2.263 53 E HA 0.283 4.633 4.350 0.000 0.000 0.268 53 E C -0.879 175.752 176.600 0.051 0.000 0.884 53 E CA -0.792 55.635 56.400 0.045 0.000 0.766 53 E CB 1.758 31.486 29.700 0.047 0.000 1.196 53 E HN 0.341 nan 8.360 nan 0.000 0.416 54 Q N 2.136 121.960 119.800 0.041 0.000 2.468 54 Q HA -0.253 4.087 4.340 0.000 0.000 0.289 54 Q C -0.630 175.394 176.000 0.040 0.000 1.299 54 Q CA 0.750 56.578 55.803 0.041 0.000 0.838 54 Q CB -1.863 26.905 28.738 0.050 0.000 1.195 54 Q HN 0.747 nan 8.270 nan 0.000 0.456 55 N N -1.370 117.350 118.700 0.032 0.000 2.747 55 N HA -0.211 4.529 4.740 0.000 0.000 0.249 55 N C -0.233 175.296 175.510 0.032 0.000 1.107 55 N CA 1.759 54.825 53.050 0.026 0.000 0.707 55 N CB -1.012 37.488 38.487 0.021 0.000 1.054 55 N HN 0.909 nan 8.380 nan 0.000 0.555 56 E N -1.154 119.073 120.200 0.046 0.000 2.423 56 E HA 0.535 4.885 4.350 0.000 0.000 0.280 56 E C -1.119 175.522 176.600 0.068 0.000 1.030 56 E CA -0.964 55.470 56.400 0.057 0.000 0.812 56 E CB 0.966 30.722 29.700 0.093 0.000 1.313 56 E HN 0.048 nan 8.360 nan 0.000 0.456 57 L N 1.751 123.012 121.223 0.065 0.000 2.305 57 L HA 0.414 4.754 4.340 0.000 0.000 0.281 57 L C -0.472 176.511 176.870 0.189 0.000 1.085 57 L CA -0.900 54.006 54.840 0.109 0.000 0.813 57 L CB 0.750 42.821 42.059 0.019 0.000 1.157 57 L HN 0.475 nan 8.230 nan 0.000 0.436 58 I N 4.297 124.995 120.570 0.213 0.000 2.436 58 I HA 0.207 4.377 4.170 0.000 0.000 0.289 58 I C -0.010 176.170 176.117 0.105 0.000 1.010 58 I CA -0.899 60.468 61.300 0.112 0.000 1.098 58 I CB 1.754 39.764 38.000 0.016 0.000 1.266 58 I HN 0.390 nan 8.210 nan 0.000 0.434 59 L N 6.272 127.464 121.223 -0.051 0.000 2.578 59 L HA 0.375 4.715 4.340 0.000 0.000 0.279 59 L C 0.544 177.318 176.870 -0.160 0.000 1.227 59 L CA 0.930 55.508 54.840 -0.436 0.000 0.900 59 L CB 0.219 42.113 42.059 -0.274 0.000 1.144 59 L HN 0.781 nan 8.230 nan 0.000 0.496 60 G N 4.113 112.836 108.800 -0.129 0.000 3.107 60 G HA2 0.611 4.571 3.960 0.000 0.000 0.232 60 G HA3 0.611 4.571 3.960 0.000 0.000 0.232 60 G C -2.889 172.107 174.900 0.160 0.000 1.339 60 G CA -1.222 43.906 45.100 0.047 0.000 1.033 60 G HN 0.533 nan 8.290 nan 0.000 0.567 61 P HA 0.359 nan 4.420 nan 0.000 0.266 61 P C -0.929 176.445 177.300 0.124 0.000 1.195 61 P CA 0.392 63.528 63.100 0.060 0.000 0.768 61 P CB 0.287 32.005 31.700 0.029 0.000 0.838 62 F N -0.926 118.900 119.950 -0.207 0.000 2.773 62 F HA 0.525 5.052 4.527 0.000 0.000 0.314 62 F C -1.749 173.765 175.800 -0.478 0.000 1.160 62 F CA -1.138 56.554 58.000 -0.513 0.000 0.920 62 F CB 1.023 39.408 39.000 -1.025 0.000 1.323 62 F HN 0.011 nan 8.300 nan 0.000 0.457 63 Q N 1.654 121.203 119.800 -0.419 0.000 2.333 63 Q HA 0.718 5.058 4.340 0.000 0.000 0.268 63 Q C 0.025 175.863 176.000 -0.270 0.000 1.007 63 Q CA -0.097 55.510 55.803 -0.327 0.000 0.810 63 Q CB 1.397 30.000 28.738 -0.225 0.000 1.264 63 Q HN 1.296 nan 8.270 nan 0.000 0.452 64 G N 1.468 110.220 108.800 -0.080 0.000 2.332 64 G HA2 0.003 3.963 3.960 0.000 0.000 0.265 64 G HA3 0.003 3.963 3.960 0.000 0.000 0.265 64 G C -1.332 173.774 174.900 0.343 0.000 1.329 64 G CA -0.969 44.145 45.100 0.025 0.000 0.949 64 G HN 0.641 nan 8.290 nan 0.000 0.476 65 H N 0.867 120.214 119.070 0.461 0.000 2.546 65 H HA 0.452 5.008 4.556 -0.000 0.000 0.365 65 H C -1.940 173.670 175.328 0.469 0.000 1.220 65 H CA -1.361 54.914 56.048 0.379 0.000 1.386 65 H CB 0.940 30.846 29.762 0.240 0.000 1.510 65 H HN 0.247 nan 8.280 nan 0.000 0.591 66 P HA 0.021 nan 4.420 nan 0.000 0.266 66 P C -1.167 176.225 177.300 0.153 0.000 1.193 66 P CA 0.382 63.690 63.100 0.347 0.000 0.770 66 P CB 0.638 32.475 31.700 0.228 0.000 0.836 67 A N 1.950 124.778 122.820 0.012 0.000 2.486 67 A HA 0.531 4.851 4.320 0.000 0.000 0.289 67 A C -0.636 176.928 177.584 -0.034 0.000 1.176 67 A CA -0.535 51.425 52.037 -0.128 0.000 0.757 67 A CB 0.666 19.430 19.000 -0.394 0.000 1.337 67 A HN 0.546 nan 8.150 nan 0.000 0.423 68 c N 0.475 119.058 118.600 -0.029 0.000 2.653 68 c HA 0.284 4.854 4.570 0.000 0.000 0.421 68 c C 2.043 176.207 174.090 0.122 0.000 1.334 68 c CA -0.178 56.181 56.329 0.050 0.000 1.885 68 c CB -0.078 42.448 42.510 0.028 0.000 2.645 68 c HN 0.548 nan 8.230 nan 0.000 0.601 69 V N 2.118 122.095 119.914 0.104 0.000 2.407 69 V HA -0.060 4.060 4.120 0.000 0.000 0.245 69 V C 0.517 176.569 176.094 -0.071 0.000 1.041 69 V CA 1.574 63.867 62.300 -0.012 0.000 1.040 69 V CB -0.631 31.106 31.823 -0.143 0.000 0.671 69 V HN 0.842 nan 8.190 nan 0.000 0.455 70 H N -0.235 118.910 119.070 0.125 0.000 2.459 70 H HA 0.645 5.201 4.556 0.000 0.000 0.332 70 H C -0.638 174.705 175.328 0.025 0.000 1.094 70 H CA -0.673 55.429 56.048 0.090 0.000 1.224 70 H CB 1.163 30.956 29.762 0.051 0.000 1.449 70 H HN -0.015 nan 8.280 nan 0.000 0.484 71 I N 4.270 124.888 120.570 0.080 0.000 2.500 71 I HA 0.246 4.416 4.170 0.000 0.000 0.286 71 I C -2.614 173.488 176.117 -0.025 0.000 1.063 71 I CA -2.693 58.572 61.300 -0.057 0.000 1.062 71 I CB 1.676 39.504 38.000 -0.288 0.000 1.223 71 I HN 0.381 nan 8.210 nan 0.000 0.435 72 P HA 0.284 nan 4.420 nan 0.000 0.271 72 P C 0.131 177.419 177.300 -0.021 0.000 1.218 72 P CA -0.272 62.825 63.100 -0.005 0.000 0.780 72 P CB 0.784 32.481 31.700 -0.006 0.000 0.901 73 I N 1.845 122.408 120.570 -0.011 0.000 2.683 73 I HA 0.066 4.236 4.170 0.000 0.000 0.286 73 I C 1.631 177.741 176.117 -0.012 0.000 1.175 73 I CA 1.158 62.449 61.300 -0.015 0.000 1.429 73 I CB -0.499 37.497 38.000 -0.007 0.000 1.371 73 I HN 0.738 nan 8.210 nan 0.000 0.569 74 G N 4.757 113.552 108.800 -0.009 0.000 2.176 74 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 74 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 74 G C 0.135 175.037 174.900 0.004 0.000 0.979 74 G CA -0.233 44.867 45.100 0.000 0.000 0.641 74 G HN 0.590 nan 8.290 nan 0.000 0.530 75 K N -0.005 120.392 120.400 -0.005 0.000 2.371 75 K HA 0.617 4.937 4.320 0.000 0.000 0.251 75 K C 0.587 177.184 176.600 -0.005 0.000 0.934 75 K CA -0.199 56.087 56.287 -0.002 0.000 0.798 75 K CB 2.155 34.644 32.500 -0.018 0.000 1.204 75 K HN 1.463 nan 8.250 nan 0.000 0.427 76 G N 0.004 108.825 108.800 0.036 0.000 2.829 76 G HA2 -0.234 3.726 3.960 0.000 0.000 0.628 76 G HA3 -0.234 3.726 3.960 0.000 0.000 0.628 76 G C 0.593 175.498 174.900 0.007 0.000 1.412 76 G CA -0.442 44.667 45.100 0.014 0.000 0.864 76 G HN 0.295 nan 8.290 nan 0.000 0.544 77 V N -0.022 119.784 119.914 -0.181 0.000 2.343 77 V HA -0.258 3.862 4.120 0.000 0.000 0.247 77 V C 3.133 179.079 176.094 -0.247 0.000 1.051 77 V CA 2.829 64.864 62.300 -0.442 0.000 1.036 77 V CB -1.022 30.434 31.823 -0.612 0.000 0.654 77 V HN 0.925 nan 8.190 nan 0.000 0.451 78 C N 0.807 119.959 119.300 -0.247 0.000 2.446 78 C HA -0.012 4.448 4.460 0.000 0.000 0.277 78 C C 2.952 177.849 174.990 -0.155 0.000 1.275 78 C CA 0.772 59.651 59.018 -0.231 0.000 1.727 78 C CB -1.640 25.862 27.740 -0.396 0.000 2.010 78 C HN 0.678 nan 8.230 nan 0.000 0.486 79 G N -0.084 108.634 108.800 -0.137 0.000 2.422 79 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 79 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 79 G C 1.665 176.554 174.900 -0.018 0.000 1.140 79 G CA 1.583 46.638 45.100 -0.075 0.000 0.775 79 G HN 0.513 nan 8.290 nan 0.000 0.545 80 T N 1.418 115.988 114.554 0.027 0.000 2.904 80 T HA 0.125 4.475 4.350 0.000 0.000 0.267 80 T C 2.789 177.530 174.700 0.068 0.000 1.059 80 T CA 1.125 63.281 62.100 0.093 0.000 1.137 80 T CB -0.191 68.840 68.868 0.271 0.000 0.879 80 T HN 0.353 nan 8.240 nan 0.000 0.467 81 A N 1.031 123.866 122.820 0.025 0.000 1.933 81 A HA -0.039 4.281 4.320 0.000 0.000 0.218 81 A C 2.532 180.118 177.584 0.004 0.000 1.175 81 A CA 1.247 53.292 52.037 0.014 0.000 0.628 81 A CB -0.901 18.084 19.000 -0.026 0.000 0.814 81 A HN 0.363 nan 8.150 nan 0.000 0.444 82 V N 0.844 120.745 119.914 -0.021 0.000 2.307 82 V HA -0.220 3.900 4.120 0.000 0.000 0.245 82 V C 2.996 179.084 176.094 -0.010 0.000 1.045 82 V CA 2.331 64.609 62.300 -0.037 0.000 1.024 82 V CB -0.924 30.871 31.823 -0.047 0.000 0.651 82 V HN 0.797 nan 8.190 nan 0.000 0.449 83 S N 0.239 115.941 115.700 0.004 0.000 2.399 83 S HA -0.196 4.274 4.470 0.000 0.000 0.231 83 S C 1.666 176.282 174.600 0.028 0.000 1.022 83 S CA 1.493 59.701 58.200 0.014 0.000 0.983 83 S CB -0.446 62.761 63.200 0.012 0.000 0.803 83 S HN 0.743 nan 8.310 nan 0.000 0.480 84 E N 0.913 121.136 120.200 0.039 0.000 2.442 84 E HA 0.148 4.498 4.350 0.000 0.000 0.195 84 E C -0.002 176.640 176.600 0.069 0.000 1.030 84 E CA -0.161 56.269 56.400 0.050 0.000 0.869 84 E CB -0.091 29.643 29.700 0.058 0.000 0.857 84 E HN 0.448 nan 8.360 nan 0.000 0.505 85 R N 0.721 121.266 120.500 0.075 0.000 3.525 85 R HA -0.213 4.127 4.340 0.000 0.000 0.276 85 R C -0.248 176.169 176.300 0.195 0.000 1.116 85 R CA 0.961 57.145 56.100 0.140 0.000 0.745 85 R CB -1.992 28.413 30.300 0.176 0.000 1.185 85 R HN 0.319 nan 8.270 nan 0.000 0.454 86 R N -2.549 118.029 120.500 0.131 0.000 2.663 86 R HA 0.349 4.690 4.340 0.000 0.000 0.267 86 R C -0.988 175.363 176.300 0.085 0.000 1.038 86 R CA -0.979 55.195 56.100 0.122 0.000 0.886 86 R CB 0.836 31.187 30.300 0.085 0.000 1.249 86 R HN -0.105 nan 8.270 nan 0.000 0.463 87 T N 2.607 117.205 114.554 0.073 0.000 2.934 87 T HA 0.026 4.376 4.350 0.000 0.000 0.306 87 T C -0.361 174.357 174.700 0.030 0.000 1.042 87 T CA 0.113 62.234 62.100 0.036 0.000 1.145 87 T CB 0.380 69.260 68.868 0.021 0.000 0.982 87 T HN 0.287 nan 8.240 nan 0.000 0.544 88 Q N 2.355 122.156 119.800 0.003 0.000 2.333 88 Q HA 0.428 4.768 4.340 0.000 0.000 0.265 88 Q C -0.960 175.027 176.000 -0.023 0.000 0.989 88 Q CA -0.495 55.318 55.803 0.018 0.000 0.842 88 Q CB 2.048 30.783 28.738 -0.005 0.000 1.262 88 Q HN 0.407 nan 8.270 nan 0.000 0.451 89 V N 3.289 123.220 119.914 0.029 0.000 2.313 89 V HA 0.311 4.431 4.120 0.000 0.000 0.278 89 V C -0.120 176.025 176.094 0.086 0.000 1.017 89 V CA -0.689 61.634 62.300 0.039 0.000 0.823 89 V CB 1.606 33.468 31.823 0.066 0.000 1.010 89 V HN 0.448 nan 8.190 nan 0.000 0.443 90 V N 4.524 124.477 119.914 0.065 0.000 2.347 90 V HA 0.434 4.554 4.120 0.000 0.000 0.280 90 V C 1.148 177.316 176.094 0.124 0.000 1.021 90 V CA 0.246 62.602 62.300 0.093 0.000 0.847 90 V CB 1.129 32.920 31.823 -0.053 0.000 0.990 90 V HN 0.909 nan 8.190 nan 0.000 0.444 91 A N 3.321 126.217 122.820 0.127 0.000 1.970 91 A HA 0.027 4.347 4.320 0.000 0.000 0.216 91 A C 0.945 178.582 177.584 0.088 0.000 1.170 91 A CA 1.192 53.291 52.037 0.104 0.000 0.645 91 A CB -0.013 19.039 19.000 0.087 0.000 0.816 91 A HN 0.744 nan 8.150 nan 0.000 0.447 92 D N -1.119 119.342 120.400 0.103 0.000 2.336 92 D HA 0.344 4.984 4.640 0.000 0.000 0.248 92 D C 0.732 177.102 176.300 0.116 0.000 1.326 92 D CA -0.331 53.725 54.000 0.093 0.000 0.973 92 D CB 1.160 42.015 40.800 0.091 0.000 1.255 92 D HN -0.123 nan 8.370 nan 0.000 0.558 93 V N 2.731 122.685 119.914 0.066 0.000 2.380 93 V HA -0.270 3.850 4.120 0.000 0.000 0.251 93 V C 2.109 178.204 176.094 0.002 0.000 1.063 93 V CA 1.829 64.149 62.300 0.033 0.000 1.055 93 V CB -0.753 31.036 31.823 -0.058 0.000 0.657 93 V HN 0.656 nan 8.190 nan 0.000 0.455 94 H N 0.041 119.018 119.070 -0.154 0.000 2.489 94 H HA -0.088 4.468 4.556 0.000 0.000 0.293 94 H C 2.011 177.316 175.328 -0.039 0.000 1.066 94 H CA 1.291 57.171 56.048 -0.279 0.000 1.305 94 H CB 0.192 29.866 29.762 -0.147 0.000 1.386 94 H HN 0.366 nan 8.280 nan 0.000 0.551 95 Q N -0.651 119.195 119.800 0.076 0.000 2.219 95 Q HA 0.049 4.389 4.340 0.000 0.000 0.209 95 Q C -0.481 175.617 176.000 0.164 0.000 0.854 95 Q CA -0.241 55.613 55.803 0.085 0.000 0.960 95 Q CB 0.034 28.821 28.738 0.081 0.000 1.116 95 Q HN 0.367 nan 8.270 nan 0.000 0.500 96 F N 2.503 122.520 119.950 0.111 0.000 2.445 96 F HA 0.216 4.743 4.527 -0.000 0.000 0.359 96 F C 0.529 176.392 175.800 0.106 0.000 1.101 96 F CA -1.108 56.953 58.000 0.103 0.000 1.177 96 F CB 0.672 39.726 39.000 0.090 0.000 1.110 96 F HN -0.306 nan 8.300 nan 0.000 0.522 97 K N 5.155 125.232 120.400 -0.538 0.000 2.361 97 K HA 0.371 4.691 4.320 0.000 0.000 0.283 97 K C 0.652 176.960 176.600 -0.487 0.000 1.078 97 K CA 0.929 56.949 56.287 -0.446 0.000 1.041 97 K CB -0.287 31.972 32.500 -0.401 0.000 0.932 97 K HN 0.921 nan 8.250 nan 0.000 0.462 98 G N 3.180 111.851 108.800 -0.216 0.000 2.192 98 G HA2 -0.239 3.721 3.960 0.000 0.000 0.193 98 G HA3 -0.239 3.721 3.960 0.000 0.000 0.193 98 G C -0.391 174.576 174.900 0.111 0.000 0.999 98 G CA 0.092 45.153 45.100 -0.066 0.000 0.659 98 G HN 1.009 nan 8.290 nan 0.000 0.503 99 H N 0.787 120.019 119.070 0.271 0.000 2.871 99 H HA 0.627 5.183 4.556 0.000 0.000 0.355 99 H C 0.864 176.231 175.328 0.066 0.000 1.092 99 H CA 0.118 56.282 56.048 0.192 0.000 1.420 99 H CB 0.534 30.400 29.762 0.174 0.000 1.400 99 H HN 0.792 nan 8.280 nan 0.000 0.604 100 I N -1.374 119.306 120.570 0.183 0.000 3.170 100 I HA 0.672 4.842 4.170 0.000 0.000 0.312 100 I C 1.138 177.328 176.117 0.122 0.000 1.085 100 I CA -1.340 60.018 61.300 0.097 0.000 0.999 100 I CB 1.711 39.720 38.000 0.016 0.000 1.233 100 I HN 0.669 nan 8.210 nan 0.000 0.467 101 A N 0.874 123.736 122.820 0.070 0.000 1.986 101 A HA -0.141 4.179 4.320 0.000 0.000 0.220 101 A C 1.959 179.547 177.584 0.007 0.000 1.171 101 A CA 2.151 54.218 52.037 0.050 0.000 0.640 101 A CB -1.408 17.610 19.000 0.030 0.000 0.811 101 A HN 0.909 nan 8.150 nan 0.000 0.451 102 c N -0.029 118.558 118.600 -0.021 0.000 2.422 102 c HA -0.045 4.525 4.570 0.000 0.000 0.286 102 c C 1.511 175.529 174.090 -0.120 0.000 1.412 102 c CA 0.861 57.147 56.329 -0.073 0.000 1.786 102 c CB -1.072 41.383 42.510 -0.092 0.000 1.835 102 c HN 0.558 nan 8.230 nan 0.000 0.533 103 D N 0.623 120.975 120.400 -0.081 0.000 2.339 103 D HA 0.131 4.771 4.640 0.000 0.000 0.217 103 D C 1.998 178.248 176.300 -0.083 0.000 1.050 103 D CA 0.583 54.518 54.000 -0.109 0.000 0.856 103 D CB -0.117 40.641 40.800 -0.070 0.000 0.922 103 D HN 0.450 nan 8.370 nan 0.000 0.518 104 A N 1.616 124.406 122.820 -0.049 0.000 1.940 104 A HA -0.291 4.029 4.320 0.000 0.000 0.221 104 A C 2.019 179.573 177.584 -0.049 0.000 1.190 104 A CA 1.806 53.821 52.037 -0.036 0.000 0.647 104 A CB -0.633 18.358 19.000 -0.015 0.000 0.821 104 A HN 0.182 nan 8.150 nan 0.000 0.457 105 N N -0.772 117.895 118.700 -0.055 0.000 2.461 105 N HA 0.025 4.765 4.740 0.000 0.000 0.188 105 N C 0.185 175.676 175.510 -0.031 0.000 1.134 105 N CA 0.704 53.735 53.050 -0.031 0.000 0.878 105 N CB -0.101 38.384 38.487 -0.002 0.000 0.972 105 N HN 0.280 nan 8.380 nan 0.000 0.456 106 S N -0.127 115.538 115.700 -0.059 0.000 2.438 106 S HA 0.264 4.734 4.470 0.000 0.000 0.293 106 S C 0.850 175.433 174.600 -0.028 0.000 1.141 106 S CA -0.649 57.528 58.200 -0.039 0.000 1.080 106 S CB 0.540 63.693 63.200 -0.079 0.000 0.978 106 S HN 0.049 nan 8.310 nan 0.000 0.479 107 K N 2.335 122.734 120.400 -0.001 0.000 2.202 107 K HA 0.156 4.476 4.320 0.000 0.000 0.201 107 K C 0.745 177.359 176.600 0.024 0.000 1.051 107 K CA 0.547 56.834 56.287 -0.001 0.000 0.977 107 K CB -0.182 32.315 32.500 -0.005 0.000 0.792 107 K HN 0.724 nan 8.250 nan 0.000 0.469 108 S N -0.306 115.428 115.700 0.056 0.000 2.588 108 S HA 0.629 5.099 4.470 0.000 0.000 0.275 108 S C -1.030 173.697 174.600 0.212 0.000 1.130 108 S CA -0.853 57.413 58.200 0.111 0.000 0.855 108 S CB 3.153 66.413 63.200 0.099 0.000 1.116 108 S HN 0.134 nan 8.310 nan 0.000 0.472 109 E N 0.168 120.506 120.200 0.230 0.000 2.401 109 E HA 0.622 4.972 4.350 0.000 0.000 0.280 109 E C -2.087 174.437 176.600 -0.128 0.000 1.039 109 E CA -0.855 55.610 56.400 0.108 0.000 0.814 109 E CB 2.057 31.719 29.700 -0.065 0.000 1.275 109 E HN 0.785 nan 8.360 nan 0.000 0.448 110 I N 2.870 123.156 120.570 -0.474 0.000 2.569 110 I HA 0.508 4.678 4.170 0.000 0.000 0.290 110 I C -1.831 174.093 176.117 -0.322 0.000 1.088 110 I CA -0.778 60.239 61.300 -0.473 0.000 1.047 110 I CB 1.733 39.256 38.000 -0.796 0.000 1.237 110 I HN 0.339 nan 8.210 nan 0.000 0.421 111 V N 7.516 127.311 119.914 -0.199 0.000 2.483 111 V HA 0.450 4.570 4.120 0.000 0.000 0.297 111 V C -0.569 175.481 176.094 -0.073 0.000 1.027 111 V CA -0.630 61.591 62.300 -0.131 0.000 0.855 111 V CB 1.809 33.557 31.823 -0.125 0.000 0.995 111 V HN 0.453 nan 8.190 nan 0.000 0.424 112 V N 7.227 127.117 119.914 -0.040 0.000 2.384 112 V HA 0.446 4.566 4.120 0.000 0.000 0.287 112 V C -2.162 173.962 176.094 0.050 0.000 1.020 112 V CA -1.887 60.422 62.300 0.016 0.000 0.850 112 V CB 2.109 33.947 31.823 0.026 0.000 0.987 112 V HN 0.711 nan 8.190 nan 0.000 0.436 113 P HA 0.320 nan 4.420 nan 0.000 0.271 113 P C -0.769 176.540 177.300 0.014 0.000 1.216 113 P CA -0.022 63.062 63.100 -0.028 0.000 0.776 113 P CB 1.269 32.913 31.700 -0.094 0.000 0.881 114 I N 3.026 123.543 120.570 -0.087 0.000 2.354 114 I HA 0.335 4.505 4.170 0.000 0.000 0.292 114 I C 0.132 176.170 176.117 -0.132 0.000 0.989 114 I CA -0.717 60.600 61.300 0.027 0.000 1.188 114 I CB 0.634 38.680 38.000 0.077 0.000 1.342 114 I HN 0.155 nan 8.210 nan 0.000 0.457 115 F N 4.798 124.771 119.950 0.038 0.000 2.470 115 F HA 0.619 5.146 4.527 -0.000 0.000 0.329 115 F C 0.105 175.918 175.800 0.021 0.000 1.072 115 F CA -0.820 57.196 58.000 0.028 0.000 0.989 115 F CB 1.488 40.501 39.000 0.022 0.000 1.193 115 F HN 0.235 nan 8.300 nan 0.000 0.481 116 K N 2.083 122.606 120.400 0.206 0.000 2.695 116 K HA 0.223 4.543 4.320 0.000 0.000 0.255 116 K C -0.844 175.823 176.600 0.111 0.000 1.016 116 K CA -0.341 56.018 56.287 0.119 0.000 0.928 116 K CB 0.528 33.066 32.500 0.063 0.000 1.235 116 K HN 0.562 nan 8.250 nan 0.000 0.467 117 D N 4.546 125.006 120.400 0.099 0.000 2.716 117 D HA -0.168 4.473 4.640 0.000 0.000 0.239 117 D C -0.788 175.572 176.300 0.100 0.000 1.125 117 D CA 1.584 55.630 54.000 0.076 0.000 0.681 117 D CB -0.555 40.278 40.800 0.054 0.000 1.070 117 D HN 0.934 nan 8.370 nan 0.000 0.432 118 D N -1.552 118.935 120.400 0.145 0.000 3.046 118 D HA -0.243 4.397 4.640 0.000 0.000 0.210 118 D C 0.349 176.805 176.300 0.261 0.000 1.124 118 D CA 1.563 55.674 54.000 0.186 0.000 0.986 118 D CB -0.662 40.193 40.800 0.092 0.000 1.118 118 D HN 0.639 nan 8.370 nan 0.000 0.416 119 K N 0.901 121.429 120.400 0.213 0.000 2.221 119 K HA 0.515 4.835 4.320 0.000 0.000 0.258 119 K C -0.025 176.566 176.600 -0.015 0.000 0.944 119 K CA -0.634 55.716 56.287 0.104 0.000 0.823 119 K CB 1.229 33.762 32.500 0.054 0.000 1.113 119 K HN -0.064 nan 8.250 nan 0.000 0.431 120 I N 6.865 127.319 120.570 -0.192 0.000 2.452 120 I HA 0.054 4.224 4.170 0.000 0.000 0.287 120 I C 1.256 177.261 176.117 -0.187 0.000 1.079 120 I CA -0.028 61.013 61.300 -0.431 0.000 1.387 120 I CB 0.645 38.365 38.000 -0.466 0.000 1.404 120 I HN 0.672 nan 8.210 nan 0.000 0.522 121 I N 2.625 123.109 120.570 -0.143 0.000 4.018 121 I HA 0.560 4.730 4.170 0.000 0.000 0.337 121 I C 0.733 176.838 176.117 -0.019 0.000 1.327 121 I CA -0.099 61.170 61.300 -0.051 0.000 1.100 121 I CB 0.289 38.277 38.000 -0.020 0.000 1.025 121 I HN 0.632 nan 8.210 nan 0.000 0.396 122 G N 1.054 109.834 108.800 -0.033 0.000 2.323 122 G HA2 0.442 4.402 3.960 0.000 0.000 0.291 122 G HA3 0.442 4.402 3.960 0.000 0.000 0.291 122 G C -1.454 173.482 174.900 0.060 0.000 1.278 122 G CA 0.016 45.148 45.100 0.053 0.000 0.860 122 G HN 0.518 nan 8.290 nan 0.000 0.504 123 V N -2.556 117.460 119.914 0.169 0.000 3.147 123 V HA 0.884 5.004 4.120 0.000 0.000 0.306 123 V C -1.147 175.084 176.094 0.229 0.000 1.209 123 V CA -1.115 61.274 62.300 0.148 0.000 1.023 123 V CB 1.691 33.555 31.823 0.069 0.000 1.059 123 V HN 1.700 nan 8.190 nan 0.000 0.435 124 L N 2.485 123.773 121.223 0.108 0.000 2.282 124 L HA 0.885 5.225 4.340 0.000 0.000 0.288 124 L C -0.797 176.012 176.870 -0.100 0.000 1.033 124 L CA 0.449 55.212 54.840 -0.128 0.000 0.807 124 L CB 1.001 43.012 42.059 -0.080 0.000 1.209 124 L HN 1.014 nan 8.230 nan 0.000 0.423 125 D N 4.981 125.331 120.400 -0.084 0.000 2.502 125 D HA 0.535 5.175 4.640 0.000 0.000 0.249 125 D C -1.225 175.120 176.300 0.074 0.000 1.092 125 D CA -0.136 53.880 54.000 0.027 0.000 0.839 125 D CB 1.148 42.056 40.800 0.180 0.000 1.264 125 D HN 0.523 nan 8.370 nan 0.000 0.511 126 I N 3.024 123.572 120.570 -0.035 0.000 2.447 126 I HA 0.344 4.514 4.170 0.000 0.000 0.287 126 I C -0.729 175.450 176.117 0.103 0.000 1.023 126 I CA -0.923 60.400 61.300 0.038 0.000 1.083 126 I CB 1.857 39.796 38.000 -0.101 0.000 1.245 126 I HN 0.197 nan 8.210 nan 0.000 0.434 127 D N 5.064 125.621 120.400 0.262 0.000 2.228 127 D HA 0.739 5.379 4.640 0.000 0.000 0.247 127 D C -0.511 175.958 176.300 0.282 0.000 0.995 127 D CA -0.311 53.830 54.000 0.235 0.000 0.903 127 D CB 2.659 43.535 40.800 0.127 0.000 1.205 127 D HN 0.591 nan 8.370 nan 0.000 0.459 128 A N 1.440 124.391 122.820 0.218 0.000 2.401 128 A HA 0.599 4.919 4.320 0.000 0.000 0.310 128 A C -2.216 175.395 177.584 0.046 0.000 1.075 128 A CA -1.294 50.803 52.037 0.100 0.000 0.746 128 A CB 2.125 21.109 19.000 -0.026 0.000 1.277 128 A HN 0.314 nan 8.150 nan 0.000 0.425 129 P HA 0.113 nan 4.420 nan 0.000 0.249 129 P C 0.048 177.343 177.300 -0.009 0.000 1.229 129 P CA 0.661 63.767 63.100 0.010 0.000 0.788 129 P CB -0.354 31.354 31.700 0.012 0.000 1.072 130 I N -3.518 117.037 120.570 -0.024 0.000 3.002 130 I HA 0.565 4.735 4.170 0.000 0.000 0.310 130 I C -0.078 176.020 176.117 -0.031 0.000 1.087 130 I CA -1.262 60.019 61.300 -0.032 0.000 1.017 130 I CB 2.096 40.068 38.000 -0.047 0.000 1.226 130 I HN -0.324 nan 8.210 nan 0.000 0.443 131 T N -1.517 113.024 114.554 -0.021 0.000 2.849 131 T HA 0.277 4.627 4.350 0.000 0.000 0.284 131 T C -0.036 174.652 174.700 -0.020 0.000 1.004 131 T CA 0.048 62.146 62.100 -0.004 0.000 1.021 131 T CB 0.521 69.395 68.868 0.010 0.000 1.013 131 T HN 0.863 nan 8.240 nan 0.000 0.527 132 D N -1.043 119.360 120.400 0.006 0.000 2.701 132 D HA -0.176 4.464 4.640 0.000 0.000 0.235 132 D C 0.880 177.139 176.300 -0.069 0.000 1.155 132 D CA 0.764 54.766 54.000 0.002 0.000 0.649 132 D CB -0.598 40.206 40.800 0.006 0.000 1.050 132 D HN 0.579 nan 8.370 nan 0.000 0.425 133 R N 0.108 120.504 120.500 -0.174 0.000 2.093 133 R HA 0.110 4.450 4.340 0.000 0.000 0.224 133 R C 0.041 175.997 176.300 -0.573 0.000 1.101 133 R CA 1.130 56.954 56.100 -0.461 0.000 0.979 133 R CB 0.182 30.013 30.300 -0.782 0.000 0.877 133 R HN 0.241 nan 8.270 nan 0.000 0.441 134 F N 0.952 120.927 119.950 0.042 0.000 2.450 134 F HA 0.333 4.860 4.527 0.000 0.000 0.332 134 F C 0.005 175.832 175.800 0.045 0.000 1.093 134 F CA -1.258 56.773 58.000 0.052 0.000 1.003 134 F CB 1.459 40.486 39.000 0.045 0.000 1.151 134 F HN 0.108 nan 8.300 nan 0.000 0.474 135 D N -0.905 119.626 120.400 0.220 0.000 2.687 135 D HA 0.237 4.877 4.640 0.000 0.000 0.264 135 D C 0.220 176.585 176.300 0.108 0.000 1.091 135 D CA -0.631 53.449 54.000 0.133 0.000 1.123 135 D CB 0.483 41.339 40.800 0.093 0.000 1.407 135 D HN 0.308 nan 8.370 nan 0.000 0.591 136 D N -0.694 119.744 120.400 0.064 0.000 2.182 136 D HA -0.195 4.445 4.640 0.000 0.000 0.201 136 D C 1.325 177.622 176.300 -0.005 0.000 0.986 136 D CA 0.866 54.881 54.000 0.025 0.000 0.847 136 D CB -0.012 40.795 40.800 0.012 0.000 0.942 136 D HN 0.458 nan 8.370 nan 0.000 0.467 137 N N 1.185 119.900 118.700 0.025 0.000 2.106 137 N HA -0.145 4.595 4.740 0.000 0.000 0.188 137 N C 1.113 176.620 175.510 -0.004 0.000 1.029 137 N CA 0.989 54.045 53.050 0.010 0.000 0.848 137 N CB 0.138 38.694 38.487 0.115 0.000 1.007 137 N HN 0.072 nan 8.380 nan 0.000 0.423 138 D N 1.003 121.456 120.400 0.088 0.000 2.117 138 D HA -0.175 4.465 4.640 0.000 0.000 0.197 138 D C 1.841 178.107 176.300 -0.057 0.000 0.987 138 D CA 0.863 54.904 54.000 0.069 0.000 0.829 138 D CB -0.164 40.840 40.800 0.339 0.000 0.961 138 D HN 0.436 nan 8.370 nan 0.000 0.460 139 K N 1.088 121.479 120.400 -0.015 0.000 2.032 139 K HA -0.219 4.101 4.320 0.000 0.000 0.209 139 K C 2.044 178.580 176.600 -0.106 0.000 1.048 139 K CA 1.521 57.778 56.287 -0.050 0.000 0.927 139 K CB -0.011 32.477 32.500 -0.020 0.000 0.712 139 K HN 0.054 nan 8.250 nan 0.000 0.441 140 E N -0.393 119.708 120.200 -0.165 0.000 2.058 140 E HA -0.247 4.103 4.350 0.000 0.000 0.194 140 E C 1.832 178.264 176.600 -0.279 0.000 0.997 140 E CA 1.716 57.975 56.400 -0.235 0.000 0.801 140 E CB -0.096 29.406 29.700 -0.329 0.000 0.746 140 E HN 0.551 nan 8.360 nan 0.000 0.450 141 H N -0.118 118.776 119.070 -0.294 0.000 2.389 141 H HA -0.028 4.528 4.556 0.000 0.000 0.299 141 H C 2.185 177.351 175.328 -0.271 0.000 1.081 141 H CA 1.343 57.154 56.048 -0.394 0.000 1.345 141 H CB 0.106 29.275 29.762 -0.989 0.000 1.393 141 H HN 0.152 nan 8.280 nan 0.000 0.520 142 L N 0.359 121.500 121.223 -0.137 0.000 2.093 142 L HA -0.134 4.206 4.340 0.000 0.000 0.208 142 L C 2.090 178.964 176.870 0.007 0.000 1.085 142 L CA 1.161 55.990 54.840 -0.019 0.000 0.755 142 L CB -0.205 41.843 42.059 -0.018 0.000 0.904 142 L HN 0.375 nan 8.230 nan 0.000 0.435 143 E N 0.186 120.374 120.200 -0.021 0.000 2.150 143 E HA -0.189 4.161 4.350 0.000 0.000 0.193 143 E C 2.304 178.916 176.600 0.020 0.000 0.985 143 E CA 1.027 57.432 56.400 0.007 0.000 0.814 143 E CB -0.111 29.582 29.700 -0.013 0.000 0.752 143 E HN 0.498 nan 8.360 nan 0.000 0.466 144 A N 1.205 124.028 122.820 0.006 0.000 1.930 144 A HA -0.143 4.177 4.320 0.000 0.000 0.217 144 A C 2.142 179.759 177.584 0.056 0.000 1.175 144 A CA 0.907 52.960 52.037 0.026 0.000 0.627 144 A CB -0.462 18.556 19.000 0.031 0.000 0.815 144 A HN 0.127 nan 8.150 nan 0.000 0.443 145 I N -0.499 120.116 120.570 0.074 0.000 2.315 145 I HA -0.186 3.984 4.170 0.000 0.000 0.248 145 I C 2.257 178.433 176.117 0.099 0.000 1.117 145 I CA 0.901 62.258 61.300 0.096 0.000 1.404 145 I CB -0.224 37.851 38.000 0.126 0.000 1.071 145 I HN 0.138 nan 8.210 nan 0.000 0.419 146 V N 1.032 121.008 119.914 0.102 0.000 2.490 146 V HA -0.297 3.823 4.120 0.000 0.000 0.250 146 V C 2.501 178.654 176.094 0.099 0.000 1.061 146 V CA 1.803 64.177 62.300 0.124 0.000 1.064 146 V CB -0.656 31.247 31.823 0.134 0.000 0.670 146 V HN 0.417 nan 8.190 nan 0.000 0.461 147 K N 0.065 120.510 120.400 0.075 0.000 2.097 147 K HA -0.138 4.182 4.320 0.000 0.000 0.206 147 K C 2.036 178.664 176.600 0.047 0.000 1.049 147 K CA 1.527 57.848 56.287 0.057 0.000 0.933 147 K CB -0.193 32.328 32.500 0.035 0.000 0.717 147 K HN 0.435 nan 8.250 nan 0.000 0.442 148 I N 0.853 121.451 120.570 0.048 0.000 2.286 148 I HA -0.277 3.893 4.170 0.000 0.000 0.248 148 I C 2.144 178.276 176.117 0.025 0.000 1.115 148 I CA 1.088 62.409 61.300 0.035 0.000 1.392 148 I CB -0.189 37.836 38.000 0.041 0.000 1.065 148 I HN 0.185 nan 8.210 nan 0.000 0.418 149 I N 0.620 121.213 120.570 0.038 0.000 2.202 149 I HA -0.260 3.910 4.170 0.000 0.000 0.242 149 I C 2.443 178.565 176.117 0.009 0.000 1.091 149 I CA 1.459 62.767 61.300 0.014 0.000 1.368 149 I CB -0.409 37.608 38.000 0.028 0.000 1.058 149 I HN 0.232 nan 8.210 nan 0.000 0.410 150 E N 0.868 121.092 120.200 0.040 0.000 2.085 150 E HA -0.229 4.121 4.350 0.000 0.000 0.194 150 E C 2.129 178.746 176.600 0.028 0.000 0.994 150 E CA 1.034 57.462 56.400 0.048 0.000 0.801 150 E CB -0.008 29.743 29.700 0.084 0.000 0.743 150 E HN 0.303 nan 8.360 nan 0.000 0.453 151 K N 0.613 121.025 120.400 0.021 0.000 2.103 151 K HA -0.195 4.125 4.320 0.000 0.000 0.207 151 K C 2.129 178.726 176.600 -0.005 0.000 1.048 151 K CA 1.149 57.442 56.287 0.011 0.000 0.930 151 K CB -0.226 32.280 32.500 0.009 0.000 0.716 151 K HN 0.075 nan 8.250 nan 0.000 0.444 152 Q N 0.752 120.538 119.800 -0.023 0.000 2.137 152 Q HA 0.052 4.392 4.340 0.000 0.000 0.198 152 Q C 1.946 177.910 176.000 -0.060 0.000 0.960 152 Q CA 0.979 56.745 55.803 -0.063 0.000 0.847 152 Q CB 0.026 28.710 28.738 -0.089 0.000 0.915 152 Q HN 0.258 nan 8.270 nan 0.000 0.448 153 L N -0.048 121.154 121.223 -0.035 0.000 2.240 153 L HA 0.203 4.543 4.340 0.000 0.000 0.211 153 L C 1.253 178.128 176.870 0.008 0.000 1.106 153 L CA 0.062 54.890 54.840 -0.020 0.000 0.793 153 L CB -0.725 41.320 42.059 -0.023 0.000 0.927 153 L HN 0.147 nan 8.230 nan 0.000 0.446 154 A N 0.000 122.830 122.820 0.016 0.000 2.254 154 A HA 0.000 4.320 4.320 0.000 0.000 0.244 154 A CA 0.000 52.053 52.037 0.026 0.000 0.836 154 A CB 0.000 19.016 19.000 0.026 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486