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 2bqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAVAAAKRVV DATA SEQUENCE RDPQGVRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.597 176.600 -0.005 0.000 0.988 1 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 1 K CB 0.000 32.404 32.500 -0.160 0.000 1.064 2 V N 4.702 124.600 119.914 -0.027 0.000 2.328 2 V HA 0.413 4.535 4.120 0.004 0.000 0.278 2 V C -0.314 175.804 176.094 0.041 0.000 1.021 2 V CA -0.595 61.742 62.300 0.061 0.000 0.838 2 V CB 0.306 32.157 31.823 0.047 0.000 0.999 2 V HN 0.570 nan 8.190 nan 0.000 0.447 3 F N 2.563 122.517 119.950 0.007 0.000 2.450 3 F HA 0.260 4.788 4.527 0.003 0.000 0.339 3 F C 1.213 176.979 175.800 -0.056 0.000 1.146 3 F CA 0.103 58.071 58.000 -0.053 0.000 1.267 3 F CB 0.616 39.535 39.000 -0.135 0.000 1.178 3 F HN 0.459 nan 8.300 nan 0.000 0.585 4 E N 1.904 122.166 120.200 0.103 0.000 2.313 4 E HA 0.168 4.521 4.350 0.004 0.000 0.272 4 E C 0.951 177.511 176.600 -0.065 0.000 1.038 4 E CA -0.602 55.820 56.400 0.036 0.000 0.863 4 E CB 1.351 31.059 29.700 0.013 0.000 1.060 4 E HN 0.567 nan 8.360 nan 0.000 0.402 5 R N 1.561 121.996 120.500 -0.109 0.000 2.122 5 R HA -0.237 4.105 4.340 0.004 0.000 0.236 5 R C 1.866 178.066 176.300 -0.166 0.000 1.129 5 R CA 2.489 58.446 56.100 -0.237 0.000 0.925 5 R CB -0.488 29.797 30.300 -0.025 0.000 0.850 5 R HN 0.660 nan 8.270 nan 0.000 0.431 6 c N 0.505 119.069 118.600 -0.060 0.000 2.435 6 c HA -0.034 4.539 4.570 0.004 0.000 0.279 6 c C 2.562 176.639 174.090 -0.022 0.000 1.321 6 c CA 0.758 57.067 56.329 -0.033 0.000 1.752 6 c CB -0.897 41.608 42.510 -0.008 0.000 1.959 6 c HN 0.671 nan 8.230 nan 0.000 0.500 7 E N 0.805 121.008 120.200 0.005 0.000 2.051 7 E HA -0.251 4.101 4.350 0.004 0.000 0.192 7 E C 2.063 178.720 176.600 0.094 0.000 0.991 7 E CA 1.242 57.684 56.400 0.069 0.000 0.799 7 E CB -0.213 29.550 29.700 0.105 0.000 0.748 7 E HN 0.522 nan 8.360 nan 0.000 0.449 8 L N 0.968 122.194 121.223 0.006 0.000 2.046 8 L HA -0.064 4.278 4.340 0.004 0.000 0.208 8 L C 2.336 179.077 176.870 -0.216 0.000 1.077 8 L CA 2.178 56.849 54.840 -0.281 0.000 0.747 8 L CB -0.760 40.946 42.059 -0.588 0.000 0.896 8 L HN 0.189 nan 8.230 nan 0.000 0.432 9 A N -0.279 122.456 122.820 -0.142 0.000 1.908 9 A HA -0.242 4.081 4.320 0.004 0.000 0.218 9 A C 2.432 179.990 177.584 -0.043 0.000 1.181 9 A CA 1.972 53.968 52.037 -0.069 0.000 0.627 9 A CB -0.581 18.404 19.000 -0.025 0.000 0.818 9 A HN 0.525 nan 8.150 nan 0.000 0.445 10 R N -1.165 119.317 120.500 -0.029 0.000 2.092 10 R HA -0.071 4.272 4.340 0.004 0.000 0.231 10 R C 2.248 178.535 176.300 -0.022 0.000 1.119 10 R CA 1.691 57.783 56.100 -0.013 0.000 0.970 10 R CB -0.674 29.628 30.300 0.003 0.000 0.864 10 R HN 0.538 nan 8.270 nan 0.000 0.440 11 T N 1.689 116.224 114.554 -0.031 0.000 2.777 11 T HA -0.064 4.289 4.350 0.004 0.000 0.266 11 T C 1.894 176.541 174.700 -0.087 0.000 1.040 11 T CA 0.981 63.058 62.100 -0.039 0.000 1.141 11 T CB -0.100 68.756 68.868 -0.020 0.000 0.868 11 T HN 0.126 nan 8.240 nan 0.000 0.444 12 L N 0.542 121.691 121.223 -0.125 0.000 2.093 12 L HA -0.064 4.279 4.340 0.004 0.000 0.208 12 L C 2.661 179.466 176.870 -0.109 0.000 1.085 12 L CA 1.262 56.016 54.840 -0.144 0.000 0.755 12 L CB -0.449 41.527 42.059 -0.138 0.000 0.904 12 L HN 0.215 nan 8.230 nan 0.000 0.435 13 K N 0.580 120.946 120.400 -0.057 0.000 2.026 13 K HA -0.237 4.086 4.320 0.004 0.000 0.208 13 K C 2.335 178.915 176.600 -0.032 0.000 1.048 13 K CA 1.452 57.723 56.287 -0.026 0.000 0.929 13 K CB -0.074 32.425 32.500 -0.003 0.000 0.713 13 K HN 0.043 nan 8.250 nan 0.000 0.439 14 R N 0.417 120.897 120.500 -0.034 0.000 2.152 14 R HA -0.056 4.286 4.340 0.004 0.000 0.232 14 R C 1.587 177.860 176.300 -0.045 0.000 1.117 14 R CA 1.144 57.227 56.100 -0.028 0.000 0.981 14 R CB -0.082 30.206 30.300 -0.019 0.000 0.870 14 R HN 0.250 nan 8.270 nan 0.000 0.451 15 L N -0.190 120.988 121.223 -0.075 0.000 2.612 15 L HA 0.219 4.562 4.340 0.004 0.000 0.230 15 L C 0.903 177.693 176.870 -0.133 0.000 1.140 15 L CA 0.391 55.168 54.840 -0.105 0.000 0.896 15 L CB 0.306 42.283 42.059 -0.137 0.000 1.065 15 L HN 0.491 nan 8.230 nan 0.000 0.447 16 G N -0.188 108.557 108.800 -0.091 0.000 2.176 16 G HA2 -0.282 3.680 3.960 0.004 0.000 0.252 16 G HA3 -0.282 3.680 3.960 0.004 0.000 0.252 16 G C 0.779 175.632 174.900 -0.077 0.000 1.024 16 G CA 0.219 45.285 45.100 -0.057 0.000 0.755 16 G HN 0.163 nan 8.290 nan 0.000 0.507 17 M N -0.024 119.482 119.600 -0.156 0.000 2.476 17 M HA 0.128 4.610 4.480 0.004 0.000 0.262 17 M C 0.930 177.287 176.300 0.094 0.000 1.111 17 M CA 0.273 55.428 55.300 -0.242 0.000 1.127 17 M CB -0.499 31.729 32.600 -0.620 0.000 1.376 17 M HN 0.273 nan 8.290 nan 0.000 0.465 18 D N 1.204 121.665 120.400 0.103 0.000 2.349 18 D HA 0.292 4.935 4.640 0.004 0.000 0.266 18 D C 1.180 177.588 176.300 0.180 0.000 1.293 18 D CA 1.322 55.423 54.000 0.168 0.000 0.926 18 D CB 0.073 40.935 40.800 0.103 0.000 1.090 18 D HN 0.572 nan 8.370 nan 0.000 0.502 19 G N 3.608 112.542 108.800 0.223 0.000 2.157 19 G HA2 -0.331 3.631 3.960 0.004 0.000 0.248 19 G HA3 -0.331 3.631 3.960 0.004 0.000 0.248 19 G C 0.271 175.272 174.900 0.170 0.000 0.979 19 G CA 0.109 45.300 45.100 0.152 0.000 0.650 19 G HN 0.593 nan 8.290 nan 0.000 0.529 20 Y N 2.579 122.988 120.300 0.181 0.000 2.650 20 Y HA 0.340 4.893 4.550 0.004 0.000 0.331 20 Y C 1.532 177.513 175.900 0.136 0.000 1.165 20 Y CA 0.551 58.744 58.100 0.155 0.000 1.473 20 Y CB 0.301 38.862 38.460 0.169 0.000 1.224 20 Y HN 0.349 nan 8.280 nan 0.000 0.533 21 R N 4.140 124.395 120.500 -0.409 0.000 3.516 21 R HA -0.215 4.127 4.340 0.004 0.000 0.271 21 R C 1.012 177.234 176.300 -0.129 0.000 1.098 21 R CA 0.981 56.910 56.100 -0.285 0.000 0.732 21 R CB -2.132 28.009 30.300 -0.265 0.000 1.152 21 R HN 1.406 nan 8.270 nan 0.000 0.455 22 G N -0.545 108.206 108.800 -0.082 0.000 2.162 22 G HA2 -0.326 3.636 3.960 0.004 0.000 0.260 22 G HA3 -0.326 3.636 3.960 0.004 0.000 0.260 22 G C 0.257 175.116 174.900 -0.068 0.000 0.976 22 G CA 0.361 45.425 45.100 -0.061 0.000 0.655 22 G HN 0.418 nan 8.290 nan 0.000 0.533 23 I N 2.611 123.143 120.570 -0.063 0.000 2.297 23 I HA 0.398 4.571 4.170 0.004 0.000 0.291 23 I C 1.177 177.277 176.117 -0.029 0.000 1.033 23 I CA -0.229 60.955 61.300 -0.193 0.000 1.253 23 I CB 1.428 39.099 38.000 -0.549 0.000 1.396 23 I HN 0.316 nan 8.210 nan 0.000 0.476 24 S N 5.561 121.248 115.700 -0.022 0.000 2.584 24 S HA 0.076 4.549 4.470 0.004 0.000 0.270 24 S C 0.981 175.688 174.600 0.179 0.000 1.346 24 S CA -0.634 57.619 58.200 0.089 0.000 1.018 24 S CB 1.146 64.394 63.200 0.079 0.000 0.899 24 S HN 0.621 nan 8.310 nan 0.000 0.542 25 L N 2.290 123.655 121.223 0.235 0.000 2.046 25 L HA 0.044 4.386 4.340 0.004 0.000 0.208 25 L C 2.611 179.626 176.870 0.240 0.000 1.077 25 L CA 2.380 57.392 54.840 0.286 0.000 0.747 25 L CB -1.620 40.544 42.059 0.175 0.000 0.896 25 L HN 0.954 nan 8.230 nan 0.000 0.432 26 A N -0.575 122.357 122.820 0.188 0.000 1.978 26 A HA -0.235 4.087 4.320 0.004 0.000 0.220 26 A C 2.151 179.839 177.584 0.174 0.000 1.170 26 A CA 1.936 54.099 52.037 0.210 0.000 0.636 26 A CB -0.761 18.364 19.000 0.208 0.000 0.810 26 A HN 0.643 nan 8.150 nan 0.000 0.448 27 N N -1.226 117.549 118.700 0.125 0.000 2.171 27 N HA -0.149 4.594 4.740 0.004 0.000 0.184 27 N C 1.616 177.134 175.510 0.014 0.000 1.021 27 N CA 1.312 54.416 53.050 0.091 0.000 0.854 27 N CB -0.364 38.125 38.487 0.003 0.000 0.994 27 N HN 0.770 nan 8.380 nan 0.000 0.426 28 W N 1.179 122.485 121.300 0.010 0.000 2.363 28 W HA 0.009 4.670 4.660 0.003 0.000 0.296 28 W C 2.382 178.928 176.519 0.046 0.000 1.212 28 W CA 0.209 57.537 57.345 -0.028 0.000 1.260 28 W CB -0.101 29.333 29.460 -0.043 0.000 1.131 28 W HN 0.013 nan 8.180 nan 0.000 0.530 29 M N -0.952 118.796 119.600 0.247 0.000 2.132 29 M HA -0.182 4.300 4.480 0.004 0.000 0.263 29 M C 2.211 178.469 176.300 -0.069 0.000 1.065 29 M CA 1.189 56.579 55.300 0.150 0.000 1.122 29 M CB -1.901 30.806 32.600 0.179 0.000 1.365 29 M HN 0.186 nan 8.290 nan 0.000 0.411 30 c N 0.652 119.034 118.600 -0.364 0.000 2.429 30 c HA -0.156 4.416 4.570 0.004 0.000 0.277 30 c C 2.821 176.865 174.090 -0.076 0.000 1.262 30 c CA 0.856 56.771 56.329 -0.691 0.000 1.733 30 c CB -1.236 40.994 42.510 -0.466 0.000 2.010 30 c HN 0.525 nan 8.230 nan 0.000 0.483 31 L N 2.033 123.297 121.223 0.069 0.000 1.994 31 L HA 0.065 4.407 4.340 0.004 0.000 0.208 31 L C 2.671 179.577 176.870 0.060 0.000 1.071 31 L CA 2.672 57.572 54.840 0.100 0.000 0.745 31 L CB -0.989 41.046 42.059 -0.040 0.000 0.892 31 L HN 0.332 nan 8.230 nan 0.000 0.431 32 A N -0.434 122.450 122.820 0.107 0.000 1.933 32 A HA -0.272 4.051 4.320 0.004 0.000 0.218 32 A C 2.327 179.819 177.584 -0.154 0.000 1.175 32 A CA 2.034 54.072 52.037 0.002 0.000 0.628 32 A CB -0.665 18.348 19.000 0.022 0.000 0.814 32 A HN 0.510 nan 8.150 nan 0.000 0.444 33 K N -0.831 119.396 120.400 -0.289 0.000 2.026 33 K HA -0.173 4.150 4.320 0.004 0.000 0.208 33 K C 1.551 177.718 176.600 -0.722 0.000 1.048 33 K CA 1.969 57.756 56.287 -0.834 0.000 0.929 33 K CB -0.592 31.443 32.500 -0.775 0.000 0.713 33 K HN 0.634 nan 8.250 nan 0.000 0.439 34 W N 0.927 122.129 121.300 -0.163 0.000 2.576 34 W HA 0.089 4.750 4.660 0.002 0.000 0.270 34 W C 2.036 178.523 176.519 -0.054 0.000 1.255 34 W CA 0.078 57.369 57.345 -0.091 0.000 1.314 34 W CB 0.263 29.687 29.460 -0.060 0.000 1.101 34 W HN 0.091 nan 8.180 nan 0.000 0.595 35 E N -0.239 120.017 120.200 0.093 0.000 2.051 35 E HA -0.099 4.254 4.350 0.004 0.000 0.189 35 E C 1.945 178.564 176.600 0.032 0.000 0.979 35 E CA 1.803 58.258 56.400 0.091 0.000 0.803 35 E CB -0.407 29.338 29.700 0.074 0.000 0.761 35 E HN 0.305 nan 8.360 nan 0.000 0.451 36 S N -2.420 113.244 115.700 -0.060 0.000 2.817 36 S HA 0.318 4.791 4.470 0.004 0.000 0.262 36 S C 1.232 175.750 174.600 -0.137 0.000 1.051 36 S CA 0.462 58.623 58.200 -0.065 0.000 1.185 36 S CB 0.996 64.171 63.200 -0.043 0.000 1.152 36 S HN 0.239 nan 8.310 nan 0.000 0.653 37 G N 1.451 110.073 108.800 -0.298 0.000 2.221 37 G HA2 -0.284 3.679 3.960 0.004 0.000 0.265 37 G HA3 -0.284 3.679 3.960 0.004 0.000 0.265 37 G C 0.218 174.935 174.900 -0.306 0.000 1.041 37 G CA 0.029 44.862 45.100 -0.446 0.000 0.807 37 G HN 0.950 nan 8.290 nan 0.000 0.502 38 Y N -3.086 117.147 120.300 -0.111 0.000 3.929 38 Y HA -0.193 4.360 4.550 0.005 0.000 0.225 38 Y C 0.782 176.686 175.900 0.007 0.000 1.200 38 Y CA 0.431 58.480 58.100 -0.085 0.000 1.791 38 Y CB -2.241 36.207 38.460 -0.019 0.000 1.561 38 Y HN 0.703 nan 8.280 nan 0.000 0.657 39 N N 0.725 119.477 118.700 0.086 0.000 2.444 39 N HA 0.291 5.033 4.740 0.004 0.000 0.262 39 N C 0.996 176.543 175.510 0.062 0.000 0.974 39 N CA 0.316 53.415 53.050 0.082 0.000 0.933 39 N CB 1.201 39.711 38.487 0.037 0.000 1.137 39 N HN 0.229 nan 8.380 nan 0.000 0.498 40 T N 1.198 115.812 114.554 0.099 0.000 2.962 40 T HA -0.160 4.192 4.350 0.004 0.000 0.270 40 T C 1.242 175.990 174.700 0.081 0.000 1.088 40 T CA 0.999 63.149 62.100 0.084 0.000 1.127 40 T CB -0.124 68.818 68.868 0.123 0.000 0.883 40 T HN 0.695 nan 8.240 nan 0.000 0.493 41 R N 1.301 121.844 120.500 0.071 0.000 2.359 41 R HA 0.651 4.994 4.340 0.004 0.000 0.231 41 R C 0.752 177.094 176.300 0.069 0.000 0.913 41 R CA -0.048 56.098 56.100 0.075 0.000 1.075 41 R CB -0.190 30.144 30.300 0.058 0.000 1.087 41 R HN 0.300 nan 8.270 nan 0.000 0.515 42 A N 1.706 124.561 122.820 0.058 0.000 2.524 42 A HA 0.285 4.607 4.320 0.004 0.000 0.250 42 A C 0.230 177.837 177.584 0.038 0.000 1.078 42 A CA 0.361 52.423 52.037 0.042 0.000 0.761 42 A CB 0.095 19.114 19.000 0.032 0.000 1.012 42 A HN 0.516 nan 8.150 nan 0.000 0.500 43 T N 0.180 114.733 114.554 -0.002 0.000 2.900 43 T HA 0.666 5.018 4.350 0.004 0.000 0.295 43 T C -0.869 173.792 174.700 -0.065 0.000 1.044 43 T CA -0.881 61.161 62.100 -0.096 0.000 0.995 43 T CB 1.523 70.305 68.868 -0.144 0.000 1.072 43 T HN 0.534 nan 8.240 nan 0.000 0.473 44 N N 0.853 119.497 118.700 -0.093 0.000 2.500 44 N HA 0.372 5.114 4.740 0.004 0.000 0.291 44 N C -2.054 173.464 175.510 0.012 0.000 1.092 44 N CA -0.591 52.455 53.050 -0.008 0.000 0.890 44 N CB 1.316 39.816 38.487 0.022 0.000 1.466 44 N HN 0.730 nan 8.380 nan 0.000 0.507 45 Y N 2.701 122.959 120.300 -0.069 0.000 2.335 45 Y HA 0.360 4.912 4.550 0.003 0.000 0.331 45 Y C -0.359 175.531 175.900 -0.016 0.000 1.094 45 Y CA -0.278 57.792 58.100 -0.050 0.000 1.253 45 Y CB 0.552 38.990 38.460 -0.036 0.000 1.203 45 Y HN 0.453 nan 8.280 nan 0.000 0.508 46 N N 6.015 124.371 118.700 -0.573 0.000 2.678 46 N HA 0.227 4.970 4.740 0.004 0.000 0.231 46 N C 0.542 175.628 175.510 -0.705 0.000 1.038 46 N CA 0.336 53.130 53.050 -0.427 0.000 0.932 46 N CB 1.568 39.911 38.487 -0.240 0.000 1.176 46 N HN 0.875 nan 8.380 nan 0.000 0.511 47 A N 2.014 124.533 122.820 -0.502 0.000 1.978 47 A HA -0.116 4.207 4.320 0.004 0.000 0.220 47 A C 2.091 179.577 177.584 -0.164 0.000 1.170 47 A CA 1.998 53.869 52.037 -0.278 0.000 0.636 47 A CB -0.640 18.378 19.000 0.031 0.000 0.810 47 A HN 0.594 nan 8.150 nan 0.000 0.448 48 G N 0.382 109.098 108.800 -0.139 0.000 2.418 48 G HA2 -0.200 3.762 3.960 0.004 0.000 0.217 48 G HA3 -0.200 3.762 3.960 0.004 0.000 0.217 48 G C 0.962 175.812 174.900 -0.084 0.000 1.158 48 G CA 1.478 46.530 45.100 -0.080 0.000 0.771 48 G HN 0.733 nan 8.290 nan 0.000 0.545 49 D N -2.137 118.185 120.400 -0.129 0.000 2.503 49 D HA 0.091 4.734 4.640 0.004 0.000 0.218 49 D C 1.040 177.268 176.300 -0.120 0.000 1.183 49 D CA -0.586 53.354 54.000 -0.100 0.000 0.827 49 D CB -0.213 40.542 40.800 -0.074 0.000 1.034 49 D HN 0.289 nan 8.370 nan 0.000 0.510 50 R N -0.262 120.116 120.500 -0.203 0.000 3.770 50 R HA -0.139 4.204 4.340 0.004 0.000 0.305 50 R C -0.329 175.926 176.300 -0.074 0.000 1.184 50 R CA 0.976 56.998 56.100 -0.129 0.000 0.823 50 R CB -2.987 27.338 30.300 0.041 0.000 1.285 50 R HN 0.511 nan 8.270 nan 0.000 0.499 51 S N -1.108 114.483 115.700 -0.182 0.000 2.704 51 S HA 0.757 5.230 4.470 0.004 0.000 0.305 51 S C 0.010 174.581 174.600 -0.048 0.000 1.107 51 S CA -0.615 57.549 58.200 -0.060 0.000 0.993 51 S CB 2.874 66.026 63.200 -0.081 0.000 1.110 51 S HN 0.099 nan 8.310 nan 0.000 0.534 52 T N 1.648 116.245 114.554 0.071 0.000 2.886 52 T HA 0.476 4.828 4.350 0.004 0.000 0.292 52 T C -1.679 172.993 174.700 -0.046 0.000 1.012 52 T CA -0.705 61.382 62.100 -0.021 0.000 0.982 52 T CB 1.340 70.144 68.868 -0.107 0.000 1.018 52 T HN 0.618 nan 8.240 nan 0.000 0.451 53 D N 1.958 122.301 120.400 -0.095 0.000 2.225 53 D HA 0.344 4.987 4.640 0.004 0.000 0.248 53 D C -0.836 175.410 176.300 -0.090 0.000 1.096 53 D CA 0.049 54.083 54.000 0.056 0.000 0.863 53 D CB 1.008 41.881 40.800 0.122 0.000 1.156 53 D HN 0.426 nan 8.370 nan 0.000 0.450 54 Y N 0.449 120.858 120.300 0.182 0.000 2.393 54 Y HA 0.492 5.045 4.550 0.005 0.000 0.341 54 Y C 1.202 177.192 175.900 0.151 0.000 0.988 54 Y CA -0.316 57.875 58.100 0.151 0.000 1.078 54 Y CB 2.049 40.592 38.460 0.138 0.000 1.203 54 Y HN 0.643 nan 8.280 nan 0.000 0.453 55 G N 2.010 110.965 108.800 0.258 0.000 2.693 55 G HA2 -0.307 3.655 3.960 0.004 0.000 0.226 55 G HA3 -0.307 3.655 3.960 0.004 0.000 0.226 55 G C 0.665 175.608 174.900 0.071 0.000 1.354 55 G CA -0.011 45.186 45.100 0.161 0.000 0.873 55 G HN 0.838 nan 8.290 nan 0.000 0.562 56 I N -0.951 119.590 120.570 -0.048 0.000 2.335 56 I HA -0.014 4.158 4.170 0.004 0.000 0.251 56 I C 2.010 177.920 176.117 -0.345 0.000 1.129 56 I CA 1.862 63.008 61.300 -0.256 0.000 1.402 56 I CB -0.133 37.587 38.000 -0.466 0.000 1.069 56 I HN 0.372 nan 8.210 nan 0.000 0.424 57 F N 0.664 120.648 119.950 0.056 0.000 2.664 57 F HA 0.222 4.752 4.527 0.005 0.000 0.303 57 F C 0.632 176.564 175.800 0.219 0.000 1.092 57 F CA -0.427 57.590 58.000 0.028 0.000 1.305 57 F CB -0.193 38.819 39.000 0.020 0.000 1.054 57 F HN -0.015 nan 8.300 nan 0.000 0.565 58 Q N 0.943 120.955 119.800 0.354 0.000 2.447 58 Q HA -0.214 4.128 4.340 0.004 0.000 0.348 58 Q C -0.420 175.891 176.000 0.518 0.000 1.421 58 Q CA 0.565 56.592 55.803 0.374 0.000 0.978 58 Q CB -1.747 27.183 28.738 0.319 0.000 1.191 58 Q HN 0.437 nan 8.270 nan 0.000 0.371 59 I N 1.311 122.174 120.570 0.489 0.000 2.395 59 I HA 0.088 4.260 4.170 0.004 0.000 0.289 59 I C 1.204 177.603 176.117 0.470 0.000 1.023 59 I CA 0.014 61.597 61.300 0.472 0.000 1.350 59 I CB 0.691 38.934 38.000 0.406 0.000 1.409 59 I HN 0.181 nan 8.210 nan 0.000 0.507 60 N N 3.822 122.820 118.700 0.497 0.000 2.488 60 N HA -0.000 4.742 4.740 0.004 0.000 0.274 60 N C 1.041 176.749 175.510 0.330 0.000 1.111 60 N CA 0.005 53.300 53.050 0.410 0.000 0.974 60 N CB 1.184 39.902 38.487 0.384 0.000 1.089 60 N HN 0.726 nan 8.380 nan 0.000 0.465 61 S N 3.435 119.287 115.700 0.253 0.000 2.507 61 S HA -0.106 4.367 4.470 0.004 0.000 0.235 61 S C 1.685 176.239 174.600 -0.078 0.000 0.988 61 S CA 0.443 58.730 58.200 0.145 0.000 0.944 61 S CB 0.006 63.360 63.200 0.257 0.000 0.762 61 S HN 0.707 nan 8.310 nan 0.000 0.526 62 R N -0.121 120.220 120.500 -0.266 0.000 2.119 62 R HA 0.031 4.374 4.340 0.004 0.000 0.222 62 R C 1.039 176.851 176.300 -0.813 0.000 1.088 62 R CA 1.301 57.028 56.100 -0.622 0.000 0.984 62 R CB -0.059 29.651 30.300 -0.983 0.000 0.884 62 R HN 0.626 nan 8.270 nan 0.000 0.447 63 Y N -3.471 116.590 120.300 -0.398 0.000 2.585 63 Y HA 0.195 4.747 4.550 0.004 0.000 0.272 63 Y C 1.061 176.435 175.900 -0.877 0.000 1.119 63 Y CA -0.574 57.040 58.100 -0.810 0.000 1.255 63 Y CB 0.009 37.651 38.460 -1.365 0.000 1.284 63 Y HN 0.010 nan 8.280 nan 0.000 0.499 64 W N 0.019 121.380 121.300 0.103 0.000 2.808 64 W HA 0.346 5.008 4.660 0.004 0.000 0.266 64 W C 0.445 176.964 176.519 -0.001 0.000 1.247 64 W CA -0.194 57.176 57.345 0.042 0.000 1.440 64 W CB 0.360 29.866 29.460 0.076 0.000 1.040 64 W HN 0.011 nan 8.180 nan 0.000 0.606 65 c N -0.421 118.273 118.600 0.157 0.000 3.171 65 c HA 0.692 5.264 4.570 0.004 0.000 0.308 65 c C -0.672 173.409 174.090 -0.015 0.000 1.334 65 c CA -1.308 55.057 56.329 0.059 0.000 1.473 65 c CB 1.073 43.609 42.510 0.042 0.000 1.866 65 c HN 0.160 nan 8.230 nan 0.000 0.465 66 N N 0.761 119.436 118.700 -0.043 0.000 2.408 66 N HA 0.510 5.253 4.740 0.004 0.000 0.280 66 N C -0.077 175.392 175.510 -0.068 0.000 1.002 66 N CA -0.091 52.930 53.050 -0.048 0.000 0.907 66 N CB 1.210 39.679 38.487 -0.031 0.000 1.161 66 N HN 0.878 nan 8.380 nan 0.000 0.488 67 D N 2.080 122.458 120.400 -0.038 0.000 2.500 67 D HA 0.202 4.845 4.640 0.004 0.000 0.217 67 D C 1.161 177.471 176.300 0.017 0.000 1.159 67 D CA 0.314 54.302 54.000 -0.020 0.000 0.828 67 D CB -0.322 40.501 40.800 0.037 0.000 1.039 67 D HN 0.706 nan 8.370 nan 0.000 0.512 68 G N 2.212 111.015 108.800 0.006 0.000 2.412 68 G HA2 -0.450 3.512 3.960 0.004 0.000 0.252 68 G HA3 -0.450 3.512 3.960 0.004 0.000 0.252 68 G C 1.033 175.945 174.900 0.019 0.000 1.038 68 G CA 0.895 46.001 45.100 0.009 0.000 0.628 68 G HN 0.629 nan 8.290 nan 0.000 0.531 69 K N 0.166 120.591 120.400 0.041 0.000 2.372 69 K HA 0.371 4.693 4.320 0.004 0.000 0.200 69 K C 0.022 176.657 176.600 0.058 0.000 1.022 69 K CA 0.492 56.809 56.287 0.050 0.000 1.125 69 K CB 0.377 32.914 32.500 0.062 0.000 0.855 69 K HN 0.210 nan 8.250 nan 0.000 0.524 70 T N 4.161 118.739 114.554 0.040 0.000 2.733 70 T HA 0.280 4.633 4.350 0.004 0.000 0.294 70 T C -2.529 172.156 174.700 -0.025 0.000 0.956 70 T CA -1.512 60.598 62.100 0.016 0.000 0.987 70 T CB 1.367 70.232 68.868 -0.005 0.000 0.920 70 T HN 0.077 nan 8.240 nan 0.000 0.470 71 P HA 0.224 nan 4.420 nan 0.000 0.269 71 P C 1.044 178.302 177.300 -0.071 0.000 1.215 71 P CA 0.233 63.312 63.100 -0.035 0.000 0.780 71 P CB 0.277 31.963 31.700 -0.023 0.000 0.898 72 G N 0.533 109.294 108.800 -0.066 0.000 2.337 72 G HA2 -0.158 3.804 3.960 0.004 0.000 0.290 72 G HA3 -0.158 3.804 3.960 0.004 0.000 0.290 72 G C 0.499 175.317 174.900 -0.137 0.000 1.003 72 G CA 0.244 45.292 45.100 -0.086 0.000 0.825 72 G HN 0.832 nan 8.290 nan 0.000 0.509 73 A N -1.454 121.286 122.820 -0.133 0.000 2.332 73 A HA 0.842 5.165 4.320 0.004 0.000 0.258 73 A C 0.388 177.880 177.584 -0.153 0.000 1.087 73 A CA 0.380 52.310 52.037 -0.178 0.000 0.802 73 A CB 1.397 20.317 19.000 -0.133 0.000 1.042 73 A HN 1.195 nan 8.150 nan 0.000 0.489 74 V N 0.644 120.441 119.914 -0.194 0.000 3.160 74 V HA 0.473 4.595 4.120 0.004 0.000 0.310 74 V C -0.759 175.217 176.094 -0.197 0.000 1.181 74 V CA -0.919 61.282 62.300 -0.165 0.000 1.047 74 V CB 2.436 34.162 31.823 -0.162 0.000 1.068 74 V HN 0.875 nan 8.190 nan 0.000 0.441 75 N N 0.532 119.103 118.700 -0.215 0.000 2.664 75 N HA 0.570 5.313 4.740 0.004 0.000 0.257 75 N C 0.358 175.504 175.510 -0.608 0.000 1.108 75 N CA 0.285 53.159 53.050 -0.293 0.000 0.822 75 N CB 1.669 40.041 38.487 -0.191 0.000 1.199 75 N HN 0.799 nan 8.380 nan 0.000 0.529 76 A N 2.005 124.583 122.820 -0.404 0.000 1.898 76 A HA 0.137 4.459 4.320 0.004 0.000 0.214 76 A C 1.834 179.341 177.584 -0.129 0.000 1.183 76 A CA 1.527 53.398 52.037 -0.277 0.000 0.622 76 A CB -0.347 18.555 19.000 -0.163 0.000 0.824 76 A HN 0.540 nan 8.150 nan 0.000 0.444 77 A N -1.971 120.906 122.820 0.096 0.000 2.119 77 A HA 0.205 4.527 4.320 0.004 0.000 0.216 77 A C 0.900 178.596 177.584 0.186 0.000 1.152 77 A CA 1.268 53.429 52.037 0.206 0.000 0.708 77 A CB -0.574 18.575 19.000 0.249 0.000 0.805 77 A HN 0.795 nan 8.150 nan 0.000 0.460 78 H N -2.977 116.156 119.070 0.104 0.000 3.080 78 H HA -0.126 4.433 4.556 0.004 0.000 0.254 78 H C -0.074 175.280 175.328 0.044 0.000 1.179 78 H CA 0.758 56.840 56.048 0.058 0.000 1.144 78 H CB -2.151 27.639 29.762 0.047 0.000 1.261 78 H HN 0.461 nan 8.280 nan 0.000 0.333 79 L N -0.108 121.178 121.223 0.106 0.000 2.387 79 L HA 0.420 4.763 4.340 0.004 0.000 0.266 79 L C 0.830 177.713 176.870 0.021 0.000 1.059 79 L CA -0.504 54.377 54.840 0.068 0.000 0.801 79 L CB 1.436 43.535 42.059 0.067 0.000 1.223 79 L HN 0.237 nan 8.230 nan 0.000 0.456 80 S N -0.488 115.211 115.700 -0.002 0.000 2.537 80 S HA 0.077 4.549 4.470 0.004 0.000 0.275 80 S C 0.995 175.535 174.600 -0.101 0.000 1.272 80 S CA -0.877 57.296 58.200 -0.045 0.000 1.050 80 S CB 1.027 64.207 63.200 -0.033 0.000 0.961 80 S HN 0.705 nan 8.310 nan 0.000 0.496 81 c N 3.520 121.990 118.600 -0.217 0.000 2.419 81 c HA -0.019 4.553 4.570 0.004 0.000 0.283 81 c C 2.994 176.866 174.090 -0.363 0.000 1.373 81 c CA 0.990 57.048 56.329 -0.452 0.000 1.781 81 c CB -1.857 40.012 42.510 -1.069 0.000 1.886 81 c HN 0.988 nan 8.230 nan 0.000 0.520 82 S N 1.005 116.586 115.700 -0.199 0.000 2.399 82 S HA -0.121 4.351 4.470 0.004 0.000 0.231 82 S C 2.034 176.618 174.600 -0.027 0.000 1.022 82 S CA 1.446 59.597 58.200 -0.080 0.000 0.983 82 S CB -0.236 62.940 63.200 -0.040 0.000 0.803 82 S HN 0.646 nan 8.310 nan 0.000 0.480 83 A N 1.014 123.818 122.820 -0.026 0.000 2.070 83 A HA 0.132 4.454 4.320 0.004 0.000 0.220 83 A C 1.880 179.484 177.584 0.033 0.000 1.159 83 A CA 1.010 53.052 52.037 0.009 0.000 0.656 83 A CB -0.541 18.467 19.000 0.014 0.000 0.800 83 A HN 0.607 nan 8.150 nan 0.000 0.453 84 L N -0.934 120.311 121.223 0.037 0.000 2.591 84 L HA 0.158 4.500 4.340 0.004 0.000 0.228 84 L C 0.976 177.919 176.870 0.121 0.000 1.133 84 L CA 0.106 55.002 54.840 0.094 0.000 0.880 84 L CB -0.115 42.025 42.059 0.135 0.000 1.033 84 L HN 0.314 nan 8.230 nan 0.000 0.450 85 L N -0.952 120.330 121.223 0.099 0.000 2.857 85 L HA 0.214 4.557 4.340 0.004 0.000 0.249 85 L C 0.609 177.525 176.870 0.076 0.000 1.172 85 L CA -0.132 54.774 54.840 0.111 0.000 0.980 85 L CB 0.240 42.379 42.059 0.133 0.000 1.299 85 L HN 0.283 nan 8.230 nan 0.000 0.535 86 Q N -0.011 119.828 119.800 0.064 0.000 2.317 86 Q HA 0.058 4.401 4.340 0.004 0.000 0.229 86 Q C 0.097 176.134 176.000 0.061 0.000 0.984 86 Q CA -0.507 55.327 55.803 0.051 0.000 0.911 86 Q CB 1.305 30.069 28.738 0.043 0.000 1.217 86 Q HN 0.014 nan 8.270 nan 0.000 0.501 87 D N 0.156 120.582 120.400 0.044 0.000 2.194 87 D HA -0.087 4.556 4.640 0.004 0.000 0.204 87 D C 0.188 176.540 176.300 0.088 0.000 0.964 87 D CA 0.850 54.874 54.000 0.040 0.000 0.846 87 D CB 0.048 40.837 40.800 -0.019 0.000 0.962 87 D HN 0.337 nan 8.370 nan 0.000 0.490 88 N N 1.422 120.162 118.700 0.067 0.000 2.420 88 N HA 0.006 4.749 4.740 0.004 0.000 0.262 88 N C 0.880 176.439 175.510 0.083 0.000 1.144 88 N CA -0.086 53.010 53.050 0.077 0.000 0.952 88 N CB 0.632 39.144 38.487 0.042 0.000 1.081 88 N HN 0.147 nan 8.380 nan 0.000 0.480 89 I N 1.380 122.009 120.570 0.099 0.000 3.749 89 I HA 0.183 4.356 4.170 0.004 0.000 0.314 89 I C 1.493 177.621 176.117 0.018 0.000 1.267 89 I CA -0.236 61.091 61.300 0.046 0.000 1.169 89 I CB -0.028 37.955 38.000 -0.029 0.000 1.009 89 I HN 0.321 nan 8.210 nan 0.000 0.444 90 A N 1.972 124.801 122.820 0.014 0.000 1.892 90 A HA -0.226 4.096 4.320 0.004 0.000 0.218 90 A C 1.940 179.518 177.584 -0.010 0.000 1.188 90 A CA 2.297 54.328 52.037 -0.011 0.000 0.631 90 A CB -0.584 18.412 19.000 -0.006 0.000 0.822 90 A HN 0.524 nan 8.150 nan 0.000 0.447 91 D N -0.184 120.224 120.400 0.014 0.000 2.149 91 D HA 0.010 4.652 4.640 0.004 0.000 0.201 91 D C 2.213 178.538 176.300 0.042 0.000 0.972 91 D CA 1.358 55.373 54.000 0.024 0.000 0.835 91 D CB -0.416 40.404 40.800 0.034 0.000 0.966 91 D HN 0.443 nan 8.370 nan 0.000 0.476 92 A N 0.724 123.587 122.820 0.073 0.000 1.930 92 A HA -0.106 4.217 4.320 0.004 0.000 0.217 92 A C 2.508 180.174 177.584 0.136 0.000 1.175 92 A CA 0.918 53.046 52.037 0.152 0.000 0.627 92 A CB -0.595 18.510 19.000 0.176 0.000 0.815 92 A HN 0.130 nan 8.150 nan 0.000 0.443 93 V N -0.307 119.627 119.914 0.035 0.000 2.358 93 V HA -0.197 3.925 4.120 0.004 0.000 0.246 93 V C 3.049 178.994 176.094 -0.247 0.000 1.047 93 V CA 1.783 63.992 62.300 -0.151 0.000 1.035 93 V CB -1.038 30.676 31.823 -0.181 0.000 0.658 93 V HN 0.604 nan 8.190 nan 0.000 0.452 94 A N -0.040 122.694 122.820 -0.143 0.000 1.933 94 A HA -0.141 4.182 4.320 0.004 0.000 0.218 94 A C 2.403 179.927 177.584 -0.099 0.000 1.175 94 A CA 2.146 54.105 52.037 -0.130 0.000 0.628 94 A CB -0.725 18.242 19.000 -0.054 0.000 0.814 94 A HN 0.566 nan 8.150 nan 0.000 0.444 95 A N -0.171 122.624 122.820 -0.042 0.000 1.873 95 A HA 0.192 4.515 4.320 0.004 0.000 0.215 95 A C 2.518 180.041 177.584 -0.101 0.000 1.186 95 A CA 2.013 54.046 52.037 -0.006 0.000 0.616 95 A CB -1.055 17.995 19.000 0.083 0.000 0.823 95 A HN 1.075 nan 8.150 nan 0.000 0.442 96 A N -0.167 122.571 122.820 -0.138 0.000 1.933 96 A HA -0.179 4.143 4.320 0.004 0.000 0.218 96 A C 2.103 179.603 177.584 -0.141 0.000 1.175 96 A CA 1.865 53.804 52.037 -0.164 0.000 0.628 96 A CB -0.433 18.159 19.000 -0.680 0.000 0.814 96 A HN 0.553 nan 8.150 nan 0.000 0.444 97 K N -0.968 119.250 120.400 -0.303 0.000 2.097 97 K HA -0.168 4.154 4.320 0.004 0.000 0.206 97 K C 2.328 178.931 176.600 0.005 0.000 1.049 97 K CA 1.473 57.596 56.287 -0.273 0.000 0.933 97 K CB -0.137 31.966 32.500 -0.662 0.000 0.717 97 K HN 0.350 nan 8.250 nan 0.000 0.442 98 R N 1.446 121.907 120.500 -0.065 0.000 2.073 98 R HA -0.102 4.240 4.340 0.004 0.000 0.234 98 R C 1.895 178.077 176.300 -0.197 0.000 1.134 98 R CA 1.417 57.505 56.100 -0.019 0.000 0.952 98 R CB -0.852 29.478 30.300 0.050 0.000 0.850 98 R HN -0.043 nan 8.270 nan 0.000 0.433 99 V N 0.815 120.388 119.914 -0.568 0.000 2.282 99 V HA -0.255 3.868 4.120 0.004 0.000 0.249 99 V C 2.253 178.083 176.094 -0.440 0.000 1.057 99 V CA 1.998 63.643 62.300 -1.092 0.000 1.032 99 V CB -0.777 30.308 31.823 -1.231 0.000 0.645 99 V HN 0.475 nan 8.190 nan 0.000 0.447 100 V N -1.703 118.139 119.914 -0.121 0.000 3.444 100 V HA 0.018 4.141 4.120 0.004 0.000 0.271 100 V C 2.063 178.175 176.094 0.030 0.000 1.188 100 V CA 1.245 63.548 62.300 0.005 0.000 1.168 100 V CB -1.053 30.869 31.823 0.165 0.000 0.810 100 V HN 0.401 nan 8.190 nan 0.000 0.500 101 R N 0.208 120.738 120.500 0.049 0.000 2.299 101 R HA 0.112 4.454 4.340 0.004 0.000 0.197 101 R C 0.023 176.344 176.300 0.036 0.000 0.971 101 R CA 0.259 56.393 56.100 0.058 0.000 1.030 101 R CB 0.021 30.382 30.300 0.102 0.000 0.932 101 R HN 0.553 nan 8.270 nan 0.000 0.477 102 D N -0.041 120.376 120.400 0.028 0.000 2.283 102 D HA 0.065 4.707 4.640 0.004 0.000 0.248 102 D C -1.333 174.961 176.300 -0.010 0.000 1.072 102 D CA -2.030 51.992 54.000 0.037 0.000 0.929 102 D CB 1.024 41.874 40.800 0.084 0.000 1.182 102 D HN -0.123 nan 8.370 nan 0.000 0.433 103 P HA -0.222 nan 4.420 nan 0.000 0.218 103 P C 1.086 178.359 177.300 -0.044 0.000 1.146 103 P CA 1.168 64.251 63.100 -0.028 0.000 0.813 103 P CB 0.475 32.163 31.700 -0.020 0.000 0.778 104 Q N -0.413 119.358 119.800 -0.049 0.000 2.170 104 Q HA -0.031 4.311 4.340 0.004 0.000 0.203 104 Q C 1.389 177.330 176.000 -0.098 0.000 0.976 104 Q CA 1.217 56.981 55.803 -0.064 0.000 0.858 104 Q CB -0.494 28.200 28.738 -0.074 0.000 0.907 104 Q HN 0.282 nan 8.270 nan 0.000 0.433 105 G N -0.227 108.505 108.800 -0.114 0.000 2.547 105 G HA2 -0.368 3.594 3.960 0.004 0.000 0.271 105 G HA3 -0.368 3.594 3.960 0.004 0.000 0.271 105 G C 0.500 175.276 174.900 -0.206 0.000 1.209 105 G CA 0.101 45.107 45.100 -0.157 0.000 0.959 105 G HN 0.390 nan 8.290 nan 0.000 0.563 106 V N 1.426 121.113 119.914 -0.379 0.000 2.913 106 V HA -0.006 4.117 4.120 0.004 0.000 0.260 106 V C 2.699 178.607 176.094 -0.309 0.000 1.098 106 V CA 2.829 64.815 62.300 -0.522 0.000 1.121 106 V CB -0.526 30.531 31.823 -1.277 0.000 0.714 106 V HN 0.579 nan 8.190 nan 0.000 0.487 107 R N 0.030 120.402 120.500 -0.213 0.000 2.328 107 R HA 0.074 4.417 4.340 0.004 0.000 0.207 107 R C 2.234 178.577 176.300 0.071 0.000 1.056 107 R CA 0.868 57.010 56.100 0.070 0.000 1.016 107 R CB -0.411 29.939 30.300 0.082 0.000 0.872 107 R HN 0.596 nan 8.270 nan 0.000 0.471 108 A N 0.630 123.418 122.820 -0.054 0.000 2.024 108 A HA -0.128 4.194 4.320 0.004 0.000 0.220 108 A C 0.347 177.837 177.584 -0.157 0.000 1.164 108 A CA 0.637 52.551 52.037 -0.206 0.000 0.643 108 A CB -0.149 18.543 19.000 -0.513 0.000 0.806 108 A HN 0.290 nan 8.150 nan 0.000 0.451 109 W N 0.114 121.444 121.300 0.049 0.000 2.332 109 W HA 0.379 5.041 4.660 0.004 0.000 0.306 109 W C 0.664 177.273 176.519 0.151 0.000 1.149 109 W CA -0.781 56.633 57.345 0.114 0.000 1.271 109 W CB 1.121 30.663 29.460 0.137 0.000 1.243 109 W HN -0.014 nan 8.180 nan 0.000 0.459 110 V N 3.738 123.825 119.914 0.288 0.000 2.407 110 V HA -0.321 3.802 4.120 0.004 0.000 0.248 110 V C 2.327 178.534 176.094 0.189 0.000 1.055 110 V CA 2.450 64.869 62.300 0.198 0.000 1.049 110 V CB -1.067 30.831 31.823 0.124 0.000 0.662 110 V HN 0.727 nan 8.190 nan 0.000 0.455 111 A N -0.870 122.087 122.820 0.228 0.000 1.978 111 A HA -0.289 4.033 4.320 0.004 0.000 0.220 111 A C 1.919 179.567 177.584 0.107 0.000 1.170 111 A CA 1.919 54.043 52.037 0.146 0.000 0.636 111 A CB -0.863 18.258 19.000 0.202 0.000 0.810 111 A HN 0.752 nan 8.150 nan 0.000 0.448 112 W N 0.645 121.990 121.300 0.075 0.000 2.355 112 W HA -0.182 4.481 4.660 0.004 0.000 0.309 112 W C 2.274 178.778 176.519 -0.026 0.000 1.206 112 W CA 1.993 59.345 57.345 0.013 0.000 1.284 112 W CB -0.182 29.300 29.460 0.037 0.000 1.145 112 W HN 0.263 nan 8.180 nan 0.000 0.502 113 R N 0.169 120.680 120.500 0.018 0.000 2.081 113 R HA -0.187 4.156 4.340 0.004 0.000 0.235 113 R C 1.977 178.125 176.300 -0.254 0.000 1.131 113 R CA 2.030 58.043 56.100 -0.145 0.000 0.960 113 R CB -0.742 29.585 30.300 0.045 0.000 0.856 113 R HN 0.182 nan 8.270 nan 0.000 0.436 114 N N 0.162 118.749 118.700 -0.189 0.000 2.171 114 N HA -0.103 4.639 4.740 0.004 0.000 0.184 114 N C 1.189 176.495 175.510 -0.341 0.000 1.021 114 N CA 1.242 54.160 53.050 -0.220 0.000 0.854 114 N CB 0.005 38.391 38.487 -0.169 0.000 0.994 114 N HN 0.265 nan 8.380 nan 0.000 0.426 115 R N -1.030 119.202 120.500 -0.447 0.000 2.437 115 R HA 0.381 4.723 4.340 0.004 0.000 0.257 115 R C 0.731 176.737 176.300 -0.491 0.000 0.927 115 R CA 0.097 55.831 56.100 -0.610 0.000 1.078 115 R CB -0.175 29.394 30.300 -1.217 0.000 1.161 115 R HN 0.218 nan 8.270 nan 0.000 0.529 116 c N 0.156 118.407 118.600 -0.582 0.000 2.709 116 c HA 0.159 4.731 4.570 0.004 0.000 0.504 116 c C 1.153 174.789 174.090 -0.756 0.000 1.338 116 c CA -0.248 55.721 56.329 -0.600 0.000 2.606 116 c CB 0.093 42.161 42.510 -0.736 0.000 3.196 116 c HN 0.456 nan 8.230 nan 0.000 0.538 117 Q N 2.158 121.187 119.800 -1.285 0.000 2.283 117 Q HA -0.006 4.336 4.340 0.004 0.000 0.301 117 Q C -0.006 175.737 176.000 -0.429 0.000 1.063 117 Q CA 1.049 56.218 55.803 -1.057 0.000 0.952 117 Q CB -0.141 27.941 28.738 -1.094 0.000 1.166 117 Q HN 0.686 nan 8.270 nan 0.000 0.381 118 N N 1.581 120.145 118.700 -0.227 0.000 2.741 118 N HA -0.240 4.503 4.740 0.004 0.000 0.251 118 N C -1.044 174.408 175.510 -0.097 0.000 1.112 118 N CA 0.764 53.746 53.050 -0.112 0.000 0.750 118 N CB -0.528 37.900 38.487 -0.098 0.000 1.119 118 N HN 0.581 nan 8.380 nan 0.000 0.561 119 R N 0.093 120.532 120.500 -0.102 0.000 2.902 119 R HA 0.329 4.672 4.340 0.004 0.000 0.258 119 R C -0.763 175.543 176.300 0.010 0.000 1.071 119 R CA -0.906 55.163 56.100 -0.051 0.000 1.024 119 R CB 0.786 31.048 30.300 -0.064 0.000 1.184 119 R HN -0.043 nan 8.270 nan 0.000 0.492 120 D N 1.652 122.070 120.400 0.029 0.000 2.352 120 D HA 0.069 4.711 4.640 0.004 0.000 0.245 120 D C 0.667 177.030 176.300 0.105 0.000 1.224 120 D CA -0.191 53.839 54.000 0.051 0.000 0.879 120 D CB 1.164 41.980 40.800 0.026 0.000 1.057 120 D HN 0.376 nan 8.370 nan 0.000 0.491 121 V N 2.116 122.126 119.914 0.159 0.000 3.542 121 V HA 0.231 4.353 4.120 0.004 0.000 0.296 121 V C 1.916 178.174 176.094 0.273 0.000 1.364 121 V CA -0.185 62.309 62.300 0.323 0.000 1.118 121 V CB -0.347 31.684 31.823 0.348 0.000 0.972 121 V HN 0.341 nan 8.190 nan 0.000 0.430 122 R N 1.829 122.406 120.500 0.129 0.000 2.127 122 R HA -0.197 4.146 4.340 0.004 0.000 0.238 122 R C 2.399 178.724 176.300 0.043 0.000 1.134 122 R CA 1.981 58.135 56.100 0.090 0.000 0.975 122 R CB -0.291 30.040 30.300 0.052 0.000 0.865 122 R HN 0.894 nan 8.270 nan 0.000 0.447 123 Q N -0.418 119.349 119.800 -0.055 0.000 2.234 123 Q HA -0.206 4.136 4.340 0.004 0.000 0.206 123 Q C 1.059 176.935 176.000 -0.205 0.000 0.980 123 Q CA 1.629 57.329 55.803 -0.172 0.000 0.869 123 Q CB -0.443 28.119 28.738 -0.293 0.000 0.912 123 Q HN 0.417 nan 8.270 nan 0.000 0.436 124 Y N 1.035 121.388 120.300 0.089 0.000 2.373 124 Y HA -0.040 4.512 4.550 0.003 0.000 0.293 124 Y C 2.083 178.024 175.900 0.069 0.000 1.129 124 Y CA 1.064 59.225 58.100 0.102 0.000 1.226 124 Y CB 0.435 38.979 38.460 0.141 0.000 1.000 124 Y HN 0.233 nan 8.280 nan 0.000 0.549 125 V N -3.502 116.512 119.914 0.165 0.000 3.346 125 V HA 0.274 4.397 4.120 0.004 0.000 0.309 125 V C 0.072 176.202 176.094 0.060 0.000 1.457 125 V CA -0.523 61.840 62.300 0.104 0.000 1.069 125 V CB -0.165 31.724 31.823 0.110 0.000 0.944 125 V HN -0.100 nan 8.190 nan 0.000 0.449 126 Q N 1.936 121.761 119.800 0.042 0.000 2.289 126 Q HA 0.521 4.864 4.340 0.004 0.000 0.273 126 Q C 1.371 177.381 176.000 0.016 0.000 1.029 126 Q CA 1.712 57.528 55.803 0.023 0.000 0.896 126 Q CB 0.622 29.363 28.738 0.005 0.000 1.182 126 Q HN 1.042 nan 8.270 nan 0.000 0.385 127 G N 2.035 110.845 108.800 0.016 0.000 2.184 127 G HA2 -0.319 3.643 3.960 0.004 0.000 0.264 127 G HA3 -0.319 3.643 3.960 0.004 0.000 0.264 127 G C 0.786 175.693 174.900 0.012 0.000 0.975 127 G CA 0.317 45.423 45.100 0.011 0.000 0.642 127 G HN 0.703 nan 8.290 nan 0.000 0.536 128 c N 0.459 119.069 118.600 0.016 0.000 2.594 128 c HA 0.533 5.106 4.570 0.004 0.000 0.265 128 c C 2.348 176.446 174.090 0.013 0.000 1.351 128 c CA 0.703 57.040 56.329 0.013 0.000 1.744 128 c CB -0.923 41.595 42.510 0.014 0.000 1.890 128 c HN 2.081 nan 8.230 nan 0.000 0.551 129 G N 1.131 109.940 108.800 0.016 0.000 2.160 129 G HA2 -0.166 3.797 3.960 0.004 0.000 0.244 129 G HA3 -0.166 3.797 3.960 0.004 0.000 0.244 129 G C 0.056 174.966 174.900 0.017 0.000 1.022 129 G CA 0.572 45.681 45.100 0.015 0.000 0.741 129 G HN 0.872 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556