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 2mec_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGMFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV 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 0.000 176.583 176.600 -0.029 0.000 0.988 1 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 1 K CB 0.000 32.371 32.500 -0.215 0.000 1.064 2 V N 0.581 120.475 119.914 -0.033 0.000 2.350 2 V HA 0.486 nan 4.120 nan 0.000 0.276 2 V C -0.930 175.194 176.094 0.049 0.000 1.028 2 V CA -0.749 61.589 62.300 0.064 0.000 0.860 2 V CB -0.548 31.306 31.823 0.051 0.000 0.990 2 V HN 0.266 8.419 8.190 -0.062 0.000 0.453 3 F N 7.419 127.386 119.950 0.028 0.000 2.418 3 F HA -0.020 nan 4.527 nan 0.000 0.341 3 F C 0.109 175.896 175.800 -0.022 0.000 1.120 3 F CA 0.629 58.611 58.000 -0.030 0.000 1.232 3 F CB 1.455 40.389 39.000 -0.110 0.000 1.175 3 F HN 0.509 9.088 8.300 0.466 0.000 0.569 4 E N 3.263 123.548 120.200 0.141 0.000 2.349 4 E HA 0.123 nan 4.350 nan 0.000 0.265 4 E C -0.285 176.286 176.600 -0.047 0.000 1.064 4 E CA -1.031 55.410 56.400 0.068 0.000 0.886 4 E CB 1.705 31.427 29.700 0.036 0.000 1.036 4 E HN 0.236 9.017 8.360 0.127 -0.345 0.413 5 R N 4.706 125.160 120.500 -0.077 0.000 2.122 5 R HA -0.350 nan 4.340 nan 0.000 0.236 5 R C 2.124 178.327 176.300 -0.161 0.000 1.129 5 R CA 4.079 60.051 56.100 -0.214 0.000 0.925 5 R CB -0.165 30.140 30.300 0.008 0.000 0.850 5 R HN 0.624 8.918 8.270 0.040 0.000 0.431 6 c N -2.898 115.669 118.600 -0.055 0.000 2.432 6 c HA -0.068 nan 4.570 nan 0.000 0.282 6 c C 1.856 175.933 174.090 -0.022 0.000 1.388 6 c CA 2.244 58.554 56.329 -0.031 0.000 1.777 6 c CB -1.891 40.616 42.510 -0.004 0.000 1.882 6 c HN -0.270 8.288 8.230 -0.025 -0.343 0.520 7 E N 1.811 122.012 120.200 0.003 0.000 2.051 7 E HA -0.320 nan 4.350 nan 0.000 0.192 7 E C 1.866 178.510 176.600 0.074 0.000 0.991 7 E CA 3.137 59.579 56.400 0.070 0.000 0.799 7 E CB -0.208 29.568 29.700 0.128 0.000 0.748 7 E HN -0.654 7.819 8.360 -0.004 -0.116 0.449 8 L N -0.418 120.786 121.223 -0.032 0.000 2.056 8 L HA -0.283 nan 4.340 nan 0.000 0.207 8 L C 1.449 178.178 176.870 -0.235 0.000 1.078 8 L CA 2.987 57.628 54.840 -0.332 0.000 0.749 8 L CB -0.597 41.100 42.059 -0.603 0.000 0.901 8 L HN -0.203 7.999 8.230 -0.046 0.000 0.433 9 A N -0.711 122.016 122.820 -0.156 0.000 1.873 9 A HA -0.430 nan 4.320 nan 0.000 0.218 9 A C 2.145 179.699 177.584 -0.050 0.000 1.193 9 A CA 3.418 55.409 52.037 -0.076 0.000 0.629 9 A CB -0.909 18.071 19.000 -0.032 0.000 0.826 9 A HN 0.051 8.100 8.150 -0.168 0.000 0.447 10 R N -3.511 116.969 120.500 -0.034 0.000 2.120 10 R HA -0.343 nan 4.340 nan 0.000 0.234 10 R C 2.668 178.951 176.300 -0.028 0.000 1.123 10 R CA 3.655 59.745 56.100 -0.016 0.000 0.975 10 R CB -0.176 30.125 30.300 0.001 0.000 0.866 10 R HN -0.008 8.242 8.270 -0.033 0.000 0.446 11 T N 3.649 118.175 114.554 -0.047 0.000 2.737 11 T HA -0.177 nan 4.350 nan 0.000 0.265 11 T C 2.124 176.763 174.700 -0.102 0.000 1.038 11 T CA 4.850 66.915 62.100 -0.059 0.000 1.144 11 T CB -0.578 68.249 68.868 -0.068 0.000 0.866 11 T HN -0.487 7.617 8.240 -0.054 0.103 0.434 12 L N 0.662 121.800 121.223 -0.141 0.000 2.083 12 L HA -0.462 nan 4.340 nan 0.000 0.209 12 L C 1.466 178.265 176.870 -0.118 0.000 1.083 12 L CA 3.508 58.251 54.840 -0.162 0.000 0.752 12 L CB -0.628 41.337 42.059 -0.157 0.000 0.899 12 L HN 0.406 8.542 8.230 -0.158 0.000 0.433 13 K N -1.145 119.218 120.400 -0.062 0.000 2.097 13 K HA -0.327 nan 4.320 nan 0.000 0.205 13 K C 2.972 179.553 176.600 -0.031 0.000 1.050 13 K CA 3.180 59.451 56.287 -0.027 0.000 0.938 13 K CB -0.320 32.178 32.500 -0.002 0.000 0.718 13 K HN -0.313 7.896 8.250 -0.057 0.007 0.442 14 R N -0.734 119.744 120.500 -0.037 0.000 2.092 14 R HA -0.214 nan 4.340 nan 0.000 0.231 14 R C 1.856 178.128 176.300 -0.047 0.000 1.119 14 R CA 2.582 58.664 56.100 -0.030 0.000 0.970 14 R CB 0.170 30.456 30.300 -0.023 0.000 0.864 14 R HN -0.473 7.683 8.270 -0.042 0.088 0.440 15 L N -2.576 118.599 121.223 -0.079 0.000 2.713 15 L HA 0.079 nan 4.340 nan 0.000 0.245 15 L C -0.409 176.381 176.870 -0.134 0.000 1.169 15 L CA -0.410 54.363 54.840 -0.110 0.000 0.962 15 L CB -0.918 41.053 42.059 -0.147 0.000 1.161 15 L HN -0.129 7.969 8.230 -0.088 0.080 0.427 16 G N -1.112 107.639 108.800 -0.081 0.000 2.225 16 G HA2 -0.444 nan 3.960 nan 0.000 0.267 16 G HA3 -0.444 nan 3.960 nan 0.000 0.267 16 G C 0.175 175.047 174.900 -0.048 0.000 1.024 16 G CA 1.117 46.194 45.100 -0.039 0.000 0.784 16 G HN -0.447 7.704 8.290 -0.058 0.104 0.507 17 M N -2.469 117.046 119.600 -0.140 0.000 2.476 17 M HA -0.103 nan 4.480 nan 0.000 0.262 17 M C 0.207 176.587 176.300 0.134 0.000 1.111 17 M CA 0.731 55.896 55.300 -0.225 0.000 1.127 17 M CB 0.221 32.419 32.600 -0.670 0.000 1.376 17 M HN -0.421 7.752 8.290 -0.149 0.027 0.465 18 D N -0.466 120.009 120.400 0.125 0.000 2.349 18 D HA -0.193 nan 4.640 nan 0.000 0.266 18 D C 1.275 177.690 176.300 0.192 0.000 1.293 18 D CA 1.725 55.838 54.000 0.188 0.000 0.926 18 D CB -0.624 40.241 40.800 0.108 0.000 1.090 18 D HN -0.363 8.035 8.370 0.046 0.000 0.502 19 G N 5.592 114.530 108.800 0.230 0.000 2.176 19 G HA2 -0.398 nan 3.960 nan 0.000 0.253 19 G HA3 -0.398 nan 3.960 nan 0.000 0.253 19 G C -0.653 174.345 174.900 0.163 0.000 0.979 19 G CA -0.050 45.138 45.100 0.148 0.000 0.641 19 G HN 0.664 9.061 8.290 0.297 0.071 0.530 20 Y N 3.574 123.992 120.300 0.195 0.000 2.745 20 Y HA -0.330 nan 4.550 nan 0.000 0.335 20 Y C 0.021 176.004 175.900 0.140 0.000 1.212 20 Y CA 1.006 59.208 58.100 0.170 0.000 1.535 20 Y CB 0.112 38.700 38.460 0.213 0.000 1.220 20 Y HN -0.487 7.931 8.280 0.504 0.165 0.531 21 R N 5.763 125.997 120.500 -0.442 0.000 3.770 21 R HA -0.423 nan 4.340 nan 0.000 0.305 21 R C 0.023 176.242 176.300 -0.135 0.000 1.184 21 R CA 0.410 56.331 56.100 -0.299 0.000 0.823 21 R CB -2.823 27.336 30.300 -0.235 0.000 1.285 21 R HN 0.813 8.723 8.270 -0.599 0.000 0.499 22 G N -5.305 103.444 108.800 -0.085 0.000 2.176 22 G HA2 -0.361 nan 3.960 nan 0.000 0.253 22 G HA3 -0.361 nan 3.960 nan 0.000 0.253 22 G C -0.540 174.323 174.900 -0.061 0.000 0.979 22 G CA -0.101 44.964 45.100 -0.058 0.000 0.641 22 G HN 0.211 8.345 8.290 -0.077 0.110 0.530 23 I N 3.532 124.055 120.570 -0.080 0.000 2.352 23 I HA 0.031 nan 4.170 nan 0.000 0.290 23 I C -0.560 175.516 176.117 -0.067 0.000 1.036 23 I CA -0.470 60.694 61.300 -0.227 0.000 1.336 23 I CB 0.170 37.777 38.000 -0.656 0.000 1.407 23 I HN -0.338 7.670 8.210 -0.022 0.190 0.497 24 S N 6.535 122.206 115.700 -0.049 0.000 2.600 24 S HA 0.109 nan 4.470 nan 0.000 0.265 24 S C 1.071 175.762 174.600 0.153 0.000 1.325 24 S CA -0.166 58.074 58.200 0.067 0.000 1.002 24 S CB 1.109 64.345 63.200 0.060 0.000 0.921 24 S HN 0.210 8.471 8.310 -0.081 0.000 0.554 25 L N 1.882 123.234 121.223 0.215 0.000 2.083 25 L HA -0.310 nan 4.340 nan 0.000 0.209 25 L C 1.034 178.039 176.870 0.225 0.000 1.083 25 L CA 3.110 58.112 54.840 0.270 0.000 0.752 25 L CB -0.538 41.621 42.059 0.167 0.000 0.899 25 L HN 0.021 8.530 8.230 0.165 -0.180 0.433 26 A N -2.718 120.200 122.820 0.163 0.000 1.972 26 A HA -0.383 nan 4.320 nan 0.000 0.219 26 A C 2.156 179.799 177.584 0.098 0.000 1.169 26 A CA 3.062 55.197 52.037 0.163 0.000 0.635 26 A CB -1.127 17.979 19.000 0.175 0.000 0.810 26 A HN 0.364 8.591 8.150 0.144 0.009 0.446 27 N N -1.483 117.264 118.700 0.077 0.000 2.270 27 N HA -0.214 nan 4.740 nan 0.000 0.181 27 N C 2.177 177.701 175.510 0.023 0.000 1.016 27 N CA 3.296 56.392 53.050 0.077 0.000 0.870 27 N CB 0.017 38.520 38.487 0.027 0.000 0.979 27 N HN -0.685 7.621 8.380 0.070 0.115 0.431 28 W N 0.872 122.180 121.300 0.013 0.000 2.381 28 W HA -0.259 nan 4.660 nan 0.000 0.301 28 W C 2.147 178.690 176.519 0.040 0.000 1.205 28 W CA 2.654 59.982 57.345 -0.028 0.000 1.285 28 W CB 0.116 29.548 29.460 -0.045 0.000 1.133 28 W HN -0.500 7.677 8.180 0.140 0.087 0.521 29 M N -1.395 118.361 119.600 0.260 0.000 2.117 29 M HA -0.364 nan 4.480 nan 0.000 0.262 29 M C 2.476 178.814 176.300 0.063 0.000 1.065 29 M CA 2.304 57.716 55.300 0.186 0.000 1.114 29 M CB -1.266 31.451 32.600 0.196 0.000 1.361 29 M HN 0.280 8.729 8.290 0.265 0.000 0.408 30 c N -0.003 118.444 118.600 -0.256 0.000 2.429 30 c HA -0.265 nan 4.570 nan 0.000 0.277 30 c C 1.800 175.936 174.090 0.078 0.000 1.262 30 c CA 4.096 60.112 56.329 -0.521 0.000 1.733 30 c CB -1.849 40.332 42.510 -0.549 0.000 2.010 30 c HN -0.009 8.113 8.230 -0.180 0.000 0.483 31 L N 0.923 122.260 121.223 0.189 0.000 2.017 31 L HA -0.366 nan 4.340 nan 0.000 0.208 31 L C 1.474 178.419 176.870 0.125 0.000 1.073 31 L CA 3.496 58.456 54.840 0.199 0.000 0.745 31 L CB -0.251 41.824 42.059 0.025 0.000 0.894 31 L HN -0.411 7.925 8.230 0.178 0.000 0.432 32 A N -1.884 121.025 122.820 0.149 0.000 1.908 32 A HA -0.401 nan 4.320 nan 0.000 0.218 32 A C 1.910 179.479 177.584 -0.025 0.000 1.181 32 A CA 3.384 55.451 52.037 0.051 0.000 0.627 32 A CB -1.063 17.985 19.000 0.080 0.000 0.818 32 A HN 0.042 8.326 8.150 0.224 0.000 0.445 33 K N -1.056 119.299 120.400 -0.074 0.000 2.002 33 K HA -0.272 nan 4.320 nan 0.000 0.209 33 K C 2.920 179.187 176.600 -0.556 0.000 1.048 33 K CA 2.742 58.692 56.287 -0.562 0.000 0.930 33 K CB -0.187 32.039 32.500 -0.456 0.000 0.714 33 K HN -0.410 7.907 8.250 0.111 0.000 0.438 34 W N -2.287 118.972 121.300 -0.068 0.000 2.519 34 W HA -0.170 nan 4.660 nan 0.000 0.266 34 W C 2.039 178.551 176.519 -0.012 0.000 1.253 34 W CA 2.039 59.366 57.345 -0.031 0.000 1.274 34 W CB 0.018 29.474 29.460 -0.006 0.000 1.114 34 W HN -0.286 7.869 8.180 -0.041 0.000 0.596 35 E N -1.281 118.998 120.200 0.132 0.000 2.060 35 E HA -0.069 nan 4.350 nan 0.000 0.189 35 E C 1.453 178.078 176.600 0.042 0.000 0.974 35 E CA 2.018 58.487 56.400 0.114 0.000 0.808 35 E CB 0.341 30.094 29.700 0.088 0.000 0.768 35 E HN -0.344 8.048 8.360 0.094 0.025 0.453 36 S N -5.630 110.045 115.700 -0.042 0.000 2.728 36 S HA 0.170 nan 4.470 nan 0.000 0.257 36 S C 0.756 175.282 174.600 -0.124 0.000 1.060 36 S CA 0.367 58.533 58.200 -0.057 0.000 1.126 36 S CB 2.834 66.005 63.200 -0.049 0.000 1.099 36 S HN 0.002 8.265 8.310 -0.078 0.000 0.617 37 G N 2.719 111.361 108.800 -0.263 0.000 2.198 37 G HA2 -0.314 nan 3.960 nan 0.000 0.257 37 G HA3 -0.314 nan 3.960 nan 0.000 0.257 37 G C -0.176 174.532 174.900 -0.319 0.000 1.042 37 G CA 0.677 45.523 45.100 -0.425 0.000 0.791 37 G HN -0.366 7.662 8.290 -0.280 0.095 0.502 38 Y N -8.250 111.999 120.300 -0.085 0.000 4.490 38 Y HA -0.570 nan 4.550 nan 0.000 0.233 38 Y C -1.565 174.353 175.900 0.029 0.000 1.101 38 Y CA -0.204 57.866 58.100 -0.050 0.000 2.010 38 Y CB -3.087 35.383 38.460 0.017 0.000 1.622 38 Y HN -0.422 7.754 8.280 -0.139 0.022 0.675 39 N N 0.015 118.777 118.700 0.102 0.000 2.469 39 N HA 0.342 nan 4.740 nan 0.000 0.253 39 N C 1.076 176.623 175.510 0.062 0.000 0.970 39 N CA -1.366 51.735 53.050 0.085 0.000 0.940 39 N CB 1.690 40.198 38.487 0.034 0.000 1.128 39 N HN -0.825 7.544 8.380 0.027 0.027 0.503 40 T N 3.246 117.861 114.554 0.102 0.000 2.915 40 T HA -0.069 nan 4.350 nan 0.000 0.269 40 T C 0.980 175.725 174.700 0.074 0.000 1.071 40 T CA 2.315 64.464 62.100 0.081 0.000 1.132 40 T CB 0.126 69.072 68.868 0.129 0.000 0.878 40 T HN 0.514 8.842 8.240 0.148 0.000 0.479 41 R N 0.017 120.556 120.500 0.064 0.000 2.586 41 R HA 0.189 nan 4.340 nan 0.000 0.306 41 R C -0.702 175.630 176.300 0.054 0.000 1.079 41 R CA -2.983 53.158 56.100 0.069 0.000 1.083 41 R CB -1.796 28.538 30.300 0.057 0.000 1.306 41 R HN -0.708 7.798 8.270 0.056 -0.202 0.567 42 A N 0.707 123.554 122.820 0.044 0.000 2.440 42 A HA 0.085 nan 4.320 nan 0.000 0.251 42 A C -1.786 175.803 177.584 0.008 0.000 1.089 42 A CA 0.748 52.799 52.037 0.024 0.000 0.779 42 A CB 1.151 20.162 19.000 0.019 0.000 1.022 42 A HN -0.831 7.267 8.150 0.048 0.081 0.492 43 T N -2.536 111.999 114.554 -0.031 0.000 2.912 43 T HA 0.366 nan 4.350 nan 0.000 0.299 43 T C -1.536 173.119 174.700 -0.075 0.000 1.052 43 T CA -2.034 59.988 62.100 -0.130 0.000 0.996 43 T CB 2.524 71.278 68.868 -0.190 0.000 1.070 43 T HN -0.172 8.059 8.240 -0.015 0.000 0.465 44 N N 3.849 122.496 118.700 -0.088 0.000 2.549 44 N HA 0.277 nan 4.740 nan 0.000 0.281 44 N C -1.795 173.730 175.510 0.026 0.000 1.084 44 N CA -0.271 52.777 53.050 -0.003 0.000 0.862 44 N CB 3.039 41.540 38.487 0.024 0.000 1.333 44 N HN 0.414 8.691 8.380 -0.173 0.000 0.523 45 Y N 5.617 125.877 120.300 -0.066 0.000 2.359 45 Y HA 0.101 nan 4.550 nan 0.000 0.334 45 Y C -1.202 174.691 175.900 -0.011 0.000 1.058 45 Y CA -0.764 57.310 58.100 -0.044 0.000 1.244 45 Y CB 0.785 39.224 38.460 -0.034 0.000 1.187 45 Y HN 0.348 8.728 8.280 0.165 0.000 0.510 46 N N 8.540 126.926 118.700 -0.524 0.000 2.546 46 N HA 0.138 nan 4.740 nan 0.000 0.238 46 N C -0.835 174.204 175.510 -0.786 0.000 0.984 46 N CA -0.650 52.117 53.050 -0.472 0.000 0.935 46 N CB 0.216 38.583 38.487 -0.200 0.000 1.122 46 N HN 0.667 8.829 8.380 -0.363 0.000 0.510 47 A N 4.838 127.181 122.820 -0.794 0.000 2.070 47 A HA -0.208 nan 4.320 nan 0.000 0.220 47 A C 0.800 178.245 177.584 -0.232 0.000 1.159 47 A CA 2.273 53.979 52.037 -0.552 0.000 0.656 47 A CB -0.597 18.273 19.000 -0.216 0.000 0.800 47 A HN 0.602 8.394 8.150 -0.597 0.000 0.453 48 G N -3.293 105.396 108.800 -0.185 0.000 2.408 48 G HA2 -0.154 nan 3.960 nan 0.000 0.217 48 G HA3 -0.154 nan 3.960 nan 0.000 0.217 48 G C 0.171 175.028 174.900 -0.072 0.000 1.150 48 G CA 1.219 46.263 45.100 -0.093 0.000 0.776 48 G HN 0.131 8.256 8.290 -0.213 0.037 0.542 49 D N -2.265 118.080 120.400 -0.092 0.000 2.513 49 D HA 0.133 nan 4.640 nan 0.000 0.222 49 D C -0.264 176.010 176.300 -0.042 0.000 1.210 49 D CA -1.209 52.757 54.000 -0.056 0.000 0.825 49 D CB 0.367 41.137 40.800 -0.050 0.000 1.037 49 D HN -0.764 7.522 8.370 -0.140 0.000 0.506 50 R N -3.082 117.384 120.500 -0.057 0.000 3.627 50 R HA -0.523 nan 4.340 nan 0.000 0.281 50 R C -1.264 175.119 176.300 0.139 0.000 1.140 50 R CA 1.213 57.369 56.100 0.094 0.000 0.761 50 R CB -2.842 27.545 30.300 0.146 0.000 1.181 50 R HN -0.031 7.986 8.270 -0.136 0.171 0.472 51 S N -3.204 112.512 115.700 0.027 0.000 2.681 51 S HA 0.744 nan 4.470 nan 0.000 0.299 51 S C -1.060 173.615 174.600 0.126 0.000 1.113 51 S CA -1.475 56.770 58.200 0.074 0.000 1.013 51 S CB 3.174 66.372 63.200 -0.005 0.000 1.076 51 S HN -0.648 7.788 8.310 -0.077 -0.172 0.534 52 T N 2.042 116.702 114.554 0.176 0.000 2.893 52 T HA 0.448 nan 4.350 nan 0.000 0.293 52 T C -1.948 172.768 174.700 0.026 0.000 1.027 52 T CA 0.004 62.149 62.100 0.076 0.000 0.988 52 T CB 2.969 71.834 68.868 -0.006 0.000 1.043 52 T HN 0.710 9.083 8.240 0.222 0.000 0.461 53 D N 4.561 124.926 120.400 -0.058 0.000 2.198 53 D HA 0.587 nan 4.640 nan 0.000 0.245 53 D C -1.100 175.130 176.300 -0.116 0.000 1.079 53 D CA -0.805 53.240 54.000 0.074 0.000 0.854 53 D CB 2.325 43.206 40.800 0.135 0.000 1.148 53 D HN 0.486 8.697 8.370 -0.073 0.114 0.456 54 Y N 0.937 121.347 120.300 0.183 0.000 2.393 54 Y HA 0.415 nan 4.550 nan 0.000 0.341 54 Y C 0.223 176.210 175.900 0.145 0.000 0.988 54 Y CA -0.835 57.355 58.100 0.150 0.000 1.078 54 Y CB 2.605 41.150 38.460 0.141 0.000 1.203 54 Y HN 0.286 8.785 8.280 0.474 0.066 0.453 55 G N 3.316 112.253 108.800 0.229 0.000 2.645 55 G HA2 -0.462 nan 3.960 nan 0.000 0.239 55 G HA3 -0.462 nan 3.960 nan 0.000 0.239 55 G C 0.066 174.990 174.900 0.040 0.000 1.331 55 G CA 0.392 45.574 45.100 0.137 0.000 0.890 55 G HN 0.608 9.011 8.290 0.187 0.000 0.572 56 M N 1.637 121.174 119.600 -0.104 0.000 2.149 56 M HA -0.300 nan 4.480 nan 0.000 0.261 56 M C 1.100 177.150 176.300 -0.417 0.000 1.064 56 M CA 3.627 58.728 55.300 -0.333 0.000 1.102 56 M CB 0.284 32.508 32.600 -0.626 0.000 1.369 56 M HN 0.547 8.785 8.290 -0.086 0.000 0.408 57 F N -5.133 114.847 119.950 0.050 0.000 2.693 57 F HA 0.090 nan 4.527 nan 0.000 0.303 57 F C -1.185 174.753 175.800 0.230 0.000 1.097 57 F CA -1.484 56.521 58.000 0.009 0.000 1.330 57 F CB -0.851 38.144 39.000 -0.008 0.000 1.067 57 F HN -0.267 7.953 8.300 -0.104 0.018 0.565 58 Q N -3.425 116.577 119.800 0.337 0.000 2.431 58 Q HA -0.425 nan 4.340 nan 0.000 0.344 58 Q C -0.337 175.974 176.000 0.519 0.000 1.384 58 Q CA 1.218 57.243 55.803 0.371 0.000 0.984 58 Q CB -2.746 26.179 28.738 0.311 0.000 1.204 58 Q HN -0.459 7.725 8.270 0.198 0.205 0.392 59 I N -0.088 120.780 120.570 0.498 0.000 2.396 59 I HA -0.091 nan 4.170 nan 0.000 0.289 59 I C -0.487 175.910 176.117 0.466 0.000 1.056 59 I CA -0.033 61.536 61.300 0.449 0.000 1.365 59 I CB 0.597 38.818 38.000 0.368 0.000 1.407 59 I HN -0.466 8.019 8.210 0.458 0.000 0.509 60 N N 7.791 126.772 118.700 0.469 0.000 2.497 60 N HA -0.026 nan 4.740 nan 0.000 0.268 60 N C 0.887 176.618 175.510 0.368 0.000 1.171 60 N CA 0.902 54.196 53.050 0.406 0.000 0.948 60 N CB 1.179 39.880 38.487 0.357 0.000 1.069 60 N HN 0.371 9.032 8.380 0.468 0.000 0.460 61 S N 6.604 122.488 115.700 0.308 0.000 2.481 61 S HA -0.222 nan 4.470 nan 0.000 0.231 61 S C 1.063 175.671 174.600 0.014 0.000 0.996 61 S CA 2.582 60.907 58.200 0.209 0.000 0.942 61 S CB 0.222 63.612 63.200 0.317 0.000 0.768 61 S HN 0.691 9.206 8.310 0.342 0.000 0.520 62 R N -0.252 120.168 120.500 -0.133 0.000 2.236 62 R HA -0.180 nan 4.340 nan 0.000 0.208 62 R C 1.074 176.991 176.300 -0.638 0.000 1.036 62 R CA 2.654 58.497 56.100 -0.428 0.000 1.001 62 R CB 0.579 30.485 30.300 -0.656 0.000 0.896 62 R HN -0.253 8.236 8.270 -0.072 -0.262 0.464 63 Y N -4.205 115.963 120.300 -0.220 0.000 2.572 63 Y HA 0.123 nan 4.550 nan 0.000 0.274 63 Y C 1.494 176.908 175.900 -0.810 0.000 1.135 63 Y CA 1.614 59.349 58.100 -0.608 0.000 1.230 63 Y CB 1.914 39.805 38.460 -0.949 0.000 1.293 63 Y HN -0.655 7.474 8.280 -0.183 0.041 0.501 64 W N -2.976 118.404 121.300 0.133 0.000 2.871 64 W HA 0.248 nan 4.660 nan 0.000 0.267 64 W C -0.749 175.791 176.519 0.034 0.000 1.180 64 W CA 1.374 58.760 57.345 0.068 0.000 1.463 64 W CB 2.682 32.187 29.460 0.074 0.000 0.966 64 W HN -0.213 8.010 8.180 0.071 0.000 0.605 65 c N -5.611 113.108 118.600 0.199 0.000 3.090 65 c HA 0.600 nan 4.570 nan 0.000 0.305 65 c C -1.918 172.186 174.090 0.024 0.000 1.292 65 c CA -3.081 53.305 56.329 0.094 0.000 1.482 65 c CB 3.140 45.679 42.510 0.049 0.000 1.897 65 c HN -0.790 7.547 8.230 0.179 0.000 0.469 66 N N 1.156 119.851 118.700 -0.008 0.000 2.438 66 N HA 0.150 nan 4.740 nan 0.000 0.282 66 N C -0.419 175.054 175.510 -0.061 0.000 1.037 66 N CA -0.675 52.364 53.050 -0.018 0.000 0.942 66 N CB 2.435 40.922 38.487 0.001 0.000 1.136 66 N HN 0.387 8.808 8.380 -0.001 -0.042 0.481 67 D N 5.383 125.767 120.400 -0.028 0.000 2.525 67 D HA 0.063 nan 4.640 nan 0.000 0.231 67 D C 0.775 177.087 176.300 0.020 0.000 1.216 67 D CA -0.675 53.314 54.000 -0.017 0.000 0.813 67 D CB -0.119 40.711 40.800 0.048 0.000 1.108 67 D HN 0.163 8.533 8.370 0.001 0.000 0.524 68 G N 0.577 109.386 108.800 0.014 0.000 2.186 68 G HA2 -0.421 nan 3.960 nan 0.000 0.266 68 G HA3 -0.421 nan 3.960 nan 0.000 0.266 68 G C 0.263 175.177 174.900 0.023 0.000 0.982 68 G CA 1.081 46.189 45.100 0.014 0.000 0.670 68 G HN -0.147 8.406 8.290 0.007 -0.258 0.533 69 K N -2.430 117.995 120.400 0.041 0.000 2.447 69 K HA 0.142 nan 4.320 nan 0.000 0.205 69 K C -1.345 175.292 176.600 0.062 0.000 1.059 69 K CA -0.650 55.665 56.287 0.047 0.000 1.065 69 K CB 1.465 33.997 32.500 0.053 0.000 0.885 69 K HN -0.344 8.165 8.250 0.053 -0.227 0.545 70 T N 3.256 117.841 114.554 0.050 0.000 2.770 70 T HA 0.524 nan 4.350 nan 0.000 0.283 70 T C -2.625 172.074 174.700 -0.001 0.000 0.988 70 T CA -2.049 60.073 62.100 0.036 0.000 0.957 70 T CB 0.566 69.450 68.868 0.026 0.000 0.930 70 T HN -0.701 7.611 8.240 0.039 -0.048 0.443 71 P HA -0.102 nan 4.420 nan 0.000 0.265 71 P C 0.234 177.506 177.300 -0.046 0.000 1.193 71 P CA 0.120 63.210 63.100 -0.016 0.000 0.765 71 P CB 0.452 32.147 31.700 -0.008 0.000 0.823 72 G N 1.513 110.289 108.800 -0.041 0.000 2.395 72 G HA2 -0.358 nan 3.960 nan 0.000 0.300 72 G HA3 -0.358 nan 3.960 nan 0.000 0.300 72 G C -1.123 173.721 174.900 -0.093 0.000 0.998 72 G CA 0.288 45.356 45.100 -0.054 0.000 1.046 72 G HN 0.250 8.524 8.290 -0.027 0.000 0.513 73 A N -1.982 120.787 122.820 -0.086 0.000 2.310 73 A HA 0.446 nan 4.320 nan 0.000 0.299 73 A C -0.484 177.049 177.584 -0.085 0.000 1.147 73 A CA -1.004 50.962 52.037 -0.119 0.000 0.818 73 A CB 1.524 20.474 19.000 -0.084 0.000 1.096 73 A HN -0.664 7.451 8.150 -0.058 0.000 0.495 74 V N -3.256 116.592 119.914 -0.109 0.000 2.769 74 V HA 0.285 nan 4.120 nan 0.000 0.312 74 V C -1.675 174.378 176.094 -0.068 0.000 1.058 74 V CA -1.960 60.299 62.300 -0.070 0.000 0.952 74 V CB 1.915 33.693 31.823 -0.076 0.000 1.019 74 V HN 0.240 8.218 8.190 -0.174 0.108 0.445 75 N N 1.425 120.123 118.700 -0.004 0.000 2.918 75 N HA 0.162 nan 4.740 nan 0.000 0.270 75 N C 0.294 175.819 175.510 0.024 0.000 1.536 75 N CA -1.015 52.062 53.050 0.045 0.000 0.877 75 N CB -0.402 38.150 38.487 0.109 0.000 1.190 75 N HN -0.090 8.307 8.380 0.027 0.000 0.492 76 A N 1.909 124.668 122.820 -0.101 0.000 1.940 76 A HA -0.197 nan 4.320 nan 0.000 0.219 76 A C 0.907 178.367 177.584 -0.206 0.000 1.176 76 A CA 2.860 54.792 52.037 -0.175 0.000 0.631 76 A CB -0.136 18.708 19.000 -0.259 0.000 0.814 76 A HN 0.085 8.137 8.150 -0.164 0.000 0.446 77 c N -5.955 112.667 118.600 0.037 0.000 2.562 77 c HA -0.048 nan 4.570 nan 0.000 0.266 77 c C -0.193 173.891 174.090 -0.011 0.000 1.382 77 c CA -0.012 56.333 56.329 0.027 0.000 1.742 77 c CB -1.742 40.860 42.510 0.154 0.000 1.812 77 c HN -0.355 7.850 8.230 0.163 0.123 0.559 78 H N -1.983 117.138 119.070 0.085 0.000 2.672 78 H HA -0.428 nan 4.556 nan 0.000 0.325 78 H C -1.697 173.653 175.328 0.038 0.000 1.158 78 H CA 0.344 56.419 56.048 0.047 0.000 1.134 78 H CB -2.323 27.462 29.762 0.038 0.000 1.553 78 H HN -0.170 7.965 8.280 -0.029 0.127 0.419 79 L N -2.579 118.724 121.223 0.134 0.000 2.465 79 L HA 0.368 nan 4.340 nan 0.000 0.257 79 L C -1.577 175.312 176.870 0.031 0.000 0.988 79 L CA -1.268 53.616 54.840 0.073 0.000 0.827 79 L CB 4.932 47.030 42.059 0.064 0.000 1.397 79 L HN -0.413 8.197 8.230 0.128 -0.303 0.410 80 S N -0.439 115.261 115.700 -0.001 0.000 2.565 80 S HA 0.258 nan 4.470 nan 0.000 0.274 80 S C 1.476 176.009 174.600 -0.112 0.000 1.309 80 S CA -0.558 57.614 58.200 -0.047 0.000 1.043 80 S CB 0.763 63.941 63.200 -0.037 0.000 0.939 80 S HN -0.097 8.217 8.310 0.007 0.000 0.504 81 c N 4.017 122.469 118.600 -0.247 0.000 2.409 81 c HA -0.258 nan 4.570 nan 0.000 0.284 81 c C 2.116 175.961 174.090 -0.408 0.000 1.354 81 c CA 3.404 59.420 56.329 -0.522 0.000 1.787 81 c CB -2.014 39.722 42.510 -1.290 0.000 1.900 81 c HN 1.000 8.981 8.230 -0.232 0.110 0.520 82 S N 1.310 116.882 115.700 -0.213 0.000 2.447 82 S HA -0.268 nan 4.470 nan 0.000 0.233 82 S C 1.320 175.913 174.600 -0.011 0.000 1.006 82 S CA 3.140 61.303 58.200 -0.063 0.000 0.957 82 S CB -0.650 62.537 63.200 -0.022 0.000 0.773 82 S HN 0.127 8.283 8.310 -0.186 0.043 0.507 83 A N 1.225 124.032 122.820 -0.022 0.000 2.121 83 A HA -0.073 nan 4.320 nan 0.000 0.218 83 A C 1.275 178.882 177.584 0.038 0.000 1.154 83 A CA 2.219 54.263 52.037 0.012 0.000 0.679 83 A CB -0.552 18.454 19.000 0.011 0.000 0.795 83 A HN -0.112 7.874 8.150 -0.051 0.134 0.458 84 L N -4.008 117.241 121.223 0.043 0.000 2.611 84 L HA -0.025 nan 4.340 nan 0.000 0.229 84 L C -0.559 176.394 176.870 0.139 0.000 1.137 84 L CA 0.152 55.056 54.840 0.106 0.000 0.901 84 L CB -0.287 41.861 42.059 0.148 0.000 1.098 84 L HN -0.538 7.511 8.230 -0.005 0.178 0.456 85 L N -4.391 116.904 121.223 0.119 0.000 3.014 85 L HA 0.190 nan 4.340 nan 0.000 0.263 85 L C -0.257 176.665 176.870 0.085 0.000 1.207 85 L CA -1.530 53.384 54.840 0.125 0.000 1.017 85 L CB -0.323 41.827 42.059 0.151 0.000 1.360 85 L HN -0.794 7.314 8.230 0.088 0.174 0.560 86 Q N -0.031 119.813 119.800 0.075 0.000 2.368 86 Q HA -0.112 nan 4.340 nan 0.000 0.237 86 Q C -0.477 175.565 176.000 0.070 0.000 0.987 86 Q CA 0.239 56.077 55.803 0.059 0.000 0.896 86 Q CB 0.390 29.158 28.738 0.051 0.000 1.241 86 Q HN -0.805 7.438 8.270 0.078 0.074 0.485 87 D N -1.022 119.406 120.400 0.047 0.000 2.183 87 D HA -0.129 nan 4.640 nan 0.000 0.203 87 D C 0.207 176.561 176.300 0.090 0.000 0.969 87 D CA 1.896 55.917 54.000 0.035 0.000 0.842 87 D CB 0.231 41.017 40.800 -0.024 0.000 0.957 87 D HN 0.315 8.704 8.370 0.032 0.000 0.484 88 N N -0.635 118.109 118.700 0.073 0.000 2.406 88 N HA -0.035 nan 4.740 nan 0.000 0.251 88 N C 0.693 176.258 175.510 0.092 0.000 1.069 88 N CA -0.313 52.789 53.050 0.086 0.000 0.947 88 N CB 0.083 38.598 38.487 0.047 0.000 1.111 88 N HN -0.303 8.089 8.380 0.052 0.019 0.497 89 I N 0.251 120.888 120.570 0.112 0.000 3.564 89 I HA 0.109 nan 4.170 nan 0.000 0.294 89 I C 0.310 176.446 176.117 0.032 0.000 1.289 89 I CA 0.472 61.812 61.300 0.067 0.000 1.325 89 I CB -0.561 37.444 38.000 0.008 0.000 1.039 89 I HN 0.220 8.524 8.210 0.158 0.000 0.474 90 A N 1.813 124.642 122.820 0.016 0.000 1.903 90 A HA -0.512 nan 4.320 nan 0.000 0.219 90 A C 1.340 178.912 177.584 -0.021 0.000 1.191 90 A CA 3.981 56.008 52.037 -0.016 0.000 0.638 90 A CB -1.104 17.890 19.000 -0.010 0.000 0.823 90 A HN 0.338 8.764 8.150 0.031 -0.258 0.451 91 D N -2.008 118.396 120.400 0.007 0.000 2.144 91 D HA -0.294 nan 4.640 nan 0.000 0.199 91 D C 2.003 178.315 176.300 0.020 0.000 0.984 91 D CA 3.869 57.876 54.000 0.011 0.000 0.834 91 D CB -0.516 40.301 40.800 0.027 0.000 0.955 91 D HN 0.213 8.584 8.370 0.020 0.011 0.465 92 A N -0.326 122.529 122.820 0.059 0.000 1.898 92 A HA -0.158 nan 4.320 nan 0.000 0.216 92 A C 2.092 179.707 177.584 0.053 0.000 1.181 92 A CA 2.865 54.981 52.037 0.131 0.000 0.620 92 A CB -0.593 18.537 19.000 0.215 0.000 0.819 92 A HN -0.653 7.445 8.150 0.061 0.088 0.442 93 V N -0.581 119.320 119.914 -0.022 0.000 2.332 93 V HA -0.490 nan 4.120 nan 0.000 0.248 93 V C 2.004 177.896 176.094 -0.337 0.000 1.055 93 V CA 4.351 66.494 62.300 -0.261 0.000 1.038 93 V CB -1.196 30.479 31.823 -0.246 0.000 0.651 93 V HN 0.339 8.539 8.190 0.016 0.000 0.450 94 A N -1.824 120.875 122.820 -0.202 0.000 1.933 94 A HA -0.330 nan 4.320 nan 0.000 0.218 94 A C 1.872 179.356 177.584 -0.166 0.000 1.175 94 A CA 3.295 55.223 52.037 -0.182 0.000 0.628 94 A CB -0.806 18.137 19.000 -0.094 0.000 0.814 94 A HN 0.031 8.101 8.150 -0.133 0.000 0.444 95 c N -1.944 116.585 118.600 -0.120 0.000 2.466 95 c HA -0.224 nan 4.570 nan 0.000 0.278 95 c C 1.604 175.571 174.090 -0.204 0.000 1.288 95 c CA 2.062 58.335 56.329 -0.094 0.000 1.722 95 c CB -1.958 40.554 42.510 0.002 0.000 2.017 95 c HN -0.494 7.599 8.230 -0.088 0.084 0.488 96 A N 0.542 123.203 122.820 -0.265 0.000 1.940 96 A HA -0.415 nan 4.320 nan 0.000 0.219 96 A C 1.868 179.301 177.584 -0.252 0.000 1.176 96 A CA 3.429 55.277 52.037 -0.315 0.000 0.631 96 A CB -0.876 17.601 19.000 -0.872 0.000 0.814 96 A HN 0.376 8.373 8.150 -0.256 0.000 0.446 97 K N -3.214 116.952 120.400 -0.390 0.000 2.148 97 K HA -0.298 nan 4.320 nan 0.000 0.204 97 K C 2.309 178.877 176.600 -0.054 0.000 1.050 97 K CA 2.943 59.007 56.287 -0.371 0.000 0.942 97 K CB -0.070 31.995 32.500 -0.725 0.000 0.724 97 K HN -0.313 7.650 8.250 -0.452 0.016 0.446 98 R N -0.243 120.189 120.500 -0.112 0.000 2.073 98 R HA -0.179 nan 4.340 nan 0.000 0.229 98 R C 1.974 178.183 176.300 -0.153 0.000 1.120 98 R CA 2.451 58.526 56.100 -0.042 0.000 0.967 98 R CB -0.668 29.633 30.300 0.002 0.000 0.862 98 R HN -0.593 7.438 8.270 -0.174 0.134 0.436 99 V N -1.848 117.761 119.914 -0.508 0.000 2.332 99 V HA -0.293 nan 4.120 nan 0.000 0.248 99 V C 2.472 178.365 176.094 -0.335 0.000 1.055 99 V CA 4.174 65.908 62.300 -0.943 0.000 1.038 99 V CB -0.364 30.741 31.823 -1.197 0.000 0.651 99 V HN -0.188 7.725 8.190 -0.462 0.000 0.450 100 V N -5.819 114.054 119.914 -0.068 0.000 2.970 100 V HA -0.138 nan 4.120 nan 0.000 0.260 100 V C 0.720 176.846 176.094 0.052 0.000 1.100 100 V CA 2.479 64.807 62.300 0.047 0.000 1.122 100 V CB -0.846 31.096 31.823 0.198 0.000 0.721 100 V HN -0.463 7.722 8.190 -0.009 0.000 0.483 101 R N -2.668 117.878 120.500 0.076 0.000 2.307 101 R HA -0.086 nan 4.340 nan 0.000 0.199 101 R C 0.105 176.433 176.300 0.047 0.000 1.000 101 R CA 0.802 56.942 56.100 0.067 0.000 1.023 101 R CB -0.381 29.976 30.300 0.095 0.000 0.908 101 R HN -0.607 7.558 8.270 0.071 0.148 0.473 102 D N 0.265 120.696 120.400 0.052 0.000 2.329 102 D HA 0.263 nan 4.640 nan 0.000 0.246 102 D C -0.889 175.417 176.300 0.009 0.000 1.111 102 D CA -1.744 52.292 54.000 0.060 0.000 0.941 102 D CB 0.177 41.058 40.800 0.135 0.000 1.169 102 D HN -0.741 7.482 8.370 0.034 0.168 0.441 103 P HA -0.296 nan 4.420 nan 0.000 0.219 103 P C 0.248 177.532 177.300 -0.027 0.000 1.158 103 P CA 2.531 65.621 63.100 -0.016 0.000 0.895 103 P CB 0.003 31.692 31.700 -0.018 0.000 0.792 104 Q N -3.960 115.820 119.800 -0.033 0.000 2.291 104 Q HA -0.109 nan 4.340 nan 0.000 0.205 104 Q C 1.097 177.057 176.000 -0.067 0.000 0.970 104 Q CA 0.208 55.986 55.803 -0.042 0.000 0.876 104 Q CB 0.361 29.072 28.738 -0.045 0.000 0.935 104 Q HN 0.203 8.454 8.270 -0.031 0.000 0.455 105 G N -0.678 108.077 108.800 -0.075 0.000 2.566 105 G HA2 -0.429 nan 3.960 nan 0.000 0.280 105 G HA3 -0.429 nan 3.960 nan 0.000 0.280 105 G C -0.024 174.792 174.900 -0.140 0.000 1.225 105 G CA 0.497 45.533 45.100 -0.107 0.000 0.966 105 G HN -0.064 8.052 8.290 -0.056 0.140 0.560 106 I N 4.379 124.786 120.570 -0.271 0.000 2.916 106 I HA -0.212 nan 4.170 nan 0.000 0.267 106 I C 0.844 176.832 176.117 -0.214 0.000 1.263 106 I CA 1.004 62.108 61.300 -0.328 0.000 1.471 106 I CB -0.160 37.217 38.000 -1.038 0.000 1.089 106 I HN 0.284 8.281 8.210 -0.355 0.000 0.468 107 R N -0.673 119.736 120.500 -0.151 0.000 2.357 107 R HA -0.290 nan 4.340 nan 0.000 0.202 107 R C 1.055 177.418 176.300 0.106 0.000 1.047 107 R CA 2.272 58.433 56.100 0.102 0.000 1.034 107 R CB -0.994 29.370 30.300 0.107 0.000 0.875 107 R HN -0.387 7.712 8.270 -0.187 0.059 0.473 108 A N 0.475 123.295 122.820 0.001 0.000 1.969 108 A HA -0.129 nan 4.320 nan 0.000 0.218 108 A C 0.344 177.903 177.584 -0.041 0.000 1.169 108 A CA 1.729 53.692 52.037 -0.124 0.000 0.635 108 A CB -0.156 18.600 19.000 -0.406 0.000 0.810 108 A HN -0.478 7.552 8.150 -0.043 0.094 0.445 109 W N -0.743 120.601 121.300 0.073 0.000 2.433 109 W HA 0.036 nan 4.660 nan 0.000 0.331 109 W C 0.627 177.258 176.519 0.186 0.000 1.110 109 W CA 0.532 57.961 57.345 0.141 0.000 1.450 109 W CB -0.679 28.877 29.460 0.159 0.000 1.348 109 W HN -0.427 7.997 8.180 0.431 0.015 0.415 110 V N 5.631 125.731 119.914 0.310 0.000 2.546 110 V HA -0.558 nan 4.120 nan 0.000 0.254 110 V C 1.292 177.502 176.094 0.193 0.000 1.076 110 V CA 3.902 66.328 62.300 0.210 0.000 1.087 110 V CB -1.030 30.877 31.823 0.140 0.000 0.674 110 V HN 0.233 8.576 8.190 0.254 0.000 0.470 111 A N -1.070 121.901 122.820 0.252 0.000 1.968 111 A HA -0.158 nan 4.320 nan 0.000 0.217 111 A C 1.180 178.833 177.584 0.116 0.000 1.169 111 A CA 2.849 54.986 52.037 0.167 0.000 0.638 111 A CB -0.585 18.559 19.000 0.239 0.000 0.812 111 A HN -0.156 8.166 8.150 0.340 0.032 0.446 112 W N -0.638 120.706 121.300 0.073 0.000 2.388 112 W HA -0.397 nan 4.660 nan 0.000 0.294 112 W C 1.506 177.997 176.519 -0.046 0.000 1.212 112 W CA 4.348 61.691 57.345 -0.002 0.000 1.271 112 W CB 0.215 29.690 29.460 0.024 0.000 1.126 112 W HN -0.369 8.001 8.180 0.493 0.105 0.535 113 R N -2.624 117.950 120.500 0.122 0.000 2.073 113 R HA -0.483 nan 4.340 nan 0.000 0.234 113 R C 2.248 178.400 176.300 -0.246 0.000 1.134 113 R CA 3.715 59.771 56.100 -0.074 0.000 0.952 113 R CB -0.565 29.802 30.300 0.111 0.000 0.850 113 R HN -0.623 7.865 8.270 0.364 0.000 0.433 114 N N -2.714 115.878 118.700 -0.179 0.000 2.216 114 N HA -0.140 nan 4.740 nan 0.000 0.183 114 N C 1.284 176.566 175.510 -0.380 0.000 1.017 114 N CA 2.466 55.379 53.050 -0.229 0.000 0.861 114 N CB 0.252 38.643 38.487 -0.159 0.000 0.986 114 N HN -0.440 7.894 8.380 -0.077 0.000 0.428 115 R N -4.581 115.602 120.500 -0.529 0.000 2.437 115 R HA 0.368 nan 4.340 nan 0.000 0.257 115 R C 0.365 176.276 176.300 -0.648 0.000 0.927 115 R CA -0.588 55.044 56.100 -0.780 0.000 1.078 115 R CB 0.044 29.404 30.300 -1.567 0.000 1.161 115 R HN 0.117 8.114 8.270 -0.456 0.000 0.529 116 c N -2.558 115.619 118.600 -0.705 0.000 3.060 116 c HA 0.256 nan 4.570 nan 0.000 0.548 116 c C -0.813 172.760 174.090 -0.862 0.000 1.317 116 c CA 0.205 56.085 56.329 -0.748 0.000 2.592 116 c CB 2.119 44.050 42.510 -0.965 0.000 3.519 116 c HN 0.059 7.830 8.230 -0.765 0.000 0.524 117 Q N 2.995 122.006 119.800 -1.315 0.000 2.283 117 Q HA -0.331 nan 4.340 nan 0.000 0.301 117 Q C -0.821 174.916 176.000 -0.439 0.000 1.063 117 Q CA 1.944 57.126 55.803 -1.036 0.000 0.952 117 Q CB 0.289 28.467 28.738 -0.933 0.000 1.166 117 Q HN -0.009 7.370 8.270 -1.485 0.000 0.381 118 N N -0.293 118.260 118.700 -0.245 0.000 2.863 118 N HA -0.359 nan 4.740 nan 0.000 0.245 118 N C -0.759 174.683 175.510 -0.113 0.000 1.001 118 N CA 1.350 54.324 53.050 -0.127 0.000 0.901 118 N CB -0.321 38.101 38.487 -0.108 0.000 1.124 118 N HN 0.463 8.717 8.380 -0.209 0.000 0.582 119 R N -1.252 119.162 120.500 -0.142 0.000 2.875 119 R HA 0.226 nan 4.340 nan 0.000 0.251 119 R C -1.296 174.987 176.300 -0.028 0.000 1.123 119 R CA -1.586 54.461 56.100 -0.088 0.000 1.064 119 R CB 1.617 31.848 30.300 -0.115 0.000 1.205 119 R HN -0.454 7.627 8.270 -0.208 0.064 0.503 120 D N 1.209 121.615 120.400 0.010 0.000 2.348 120 D HA 0.048 nan 4.640 nan 0.000 0.253 120 D C 0.174 176.548 176.300 0.123 0.000 1.161 120 D CA 0.622 54.653 54.000 0.051 0.000 0.876 120 D CB 1.009 41.834 40.800 0.042 0.000 1.160 120 D HN 0.088 8.458 8.370 0.000 0.000 0.459 121 V N -2.587 117.426 119.914 0.164 0.000 3.252 121 V HA 0.394 nan 4.120 nan 0.000 0.320 121 V C 1.100 177.404 176.094 0.351 0.000 1.459 121 V CA -0.866 61.637 62.300 0.338 0.000 1.095 121 V CB -0.033 31.910 31.823 0.199 0.000 0.997 121 V HN 0.126 8.386 8.190 0.118 0.000 0.469 122 R N 1.834 122.448 120.500 0.190 0.000 2.152 122 R HA -0.342 nan 4.340 nan 0.000 0.232 122 R C 2.189 178.563 176.300 0.123 0.000 1.117 122 R CA 3.372 59.556 56.100 0.141 0.000 0.981 122 R CB -0.643 29.707 30.300 0.083 0.000 0.870 122 R HN -0.238 8.371 8.270 0.143 -0.254 0.451 123 Q N -0.654 119.190 119.800 0.073 0.000 2.167 123 Q HA -0.212 nan 4.340 nan 0.000 0.202 123 Q C 2.626 178.596 176.000 -0.049 0.000 0.970 123 Q CA 2.567 58.345 55.803 -0.042 0.000 0.855 123 Q CB -1.286 27.360 28.738 -0.154 0.000 0.911 123 Q HN 0.260 8.546 8.270 0.089 0.037 0.438 124 Y N -1.228 119.129 120.300 0.094 0.000 2.556 124 Y HA -0.304 nan 4.550 nan 0.000 0.290 124 Y C 1.365 177.312 175.900 0.079 0.000 1.149 124 Y CA 2.874 61.041 58.100 0.113 0.000 1.329 124 Y CB -0.159 38.394 38.460 0.154 0.000 0.975 124 Y HN -0.403 8.004 8.280 0.243 0.020 0.561 125 V N -9.208 110.819 119.914 0.187 0.000 3.398 125 V HA 0.265 nan 4.120 nan 0.000 0.298 125 V C -0.587 175.550 176.094 0.071 0.000 1.496 125 V CA -1.693 60.677 62.300 0.118 0.000 1.044 125 V CB 0.773 32.668 31.823 0.121 0.000 0.880 125 V HN -0.690 7.554 8.190 0.182 0.056 0.443 126 Q N 2.976 122.810 119.800 0.057 0.000 2.300 126 Q HA -0.125 nan 4.340 nan 0.000 0.280 126 Q C 1.080 177.094 176.000 0.024 0.000 1.033 126 Q CA 1.124 56.948 55.803 0.034 0.000 0.903 126 Q CB -0.432 28.318 28.738 0.019 0.000 1.195 126 Q HN -0.426 7.749 8.270 0.061 0.131 0.386 127 G N 2.761 111.573 108.800 0.021 0.000 2.189 127 G HA2 -0.304 nan 3.960 nan 0.000 0.267 127 G HA3 -0.304 nan 3.960 nan 0.000 0.267 127 G C 0.176 175.086 174.900 0.016 0.000 0.975 127 G CA 0.974 46.083 45.100 0.016 0.000 0.644 127 G HN 0.546 8.850 8.290 0.023 0.000 0.537 128 c N 0.615 119.227 118.600 0.020 0.000 2.533 128 c HA 0.148 nan 4.570 nan 0.000 0.272 128 c C 0.746 174.846 174.090 0.016 0.000 1.371 128 c CA -0.063 56.276 56.329 0.017 0.000 1.758 128 c CB -0.085 42.436 42.510 0.018 0.000 1.972 128 c HN -0.362 7.815 8.230 0.027 0.069 0.522 129 G N -0.818 107.993 108.800 0.019 0.000 2.182 129 G HA2 -0.328 nan 3.960 nan 0.000 0.248 129 G HA3 -0.328 nan 3.960 nan 0.000 0.248 129 G C -0.651 174.261 174.900 0.019 0.000 1.042 129 G CA 0.482 45.592 45.100 0.018 0.000 0.775 129 G HN 0.251 8.522 8.290 0.022 0.032 0.501 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 nan 4.120 nan 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.838 31.823 0.025 0.000 1.184 130 V HN 0.000 8.207 8.190 0.029 0.000 0.556