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 1eq4_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcQLAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN 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 0.000 176.564 176.600 -0.060 0.000 0.988 1 K CA 0.000 56.212 56.287 -0.125 0.000 0.838 1 K CB 0.000 32.326 32.500 -0.290 0.000 1.064 2 V N 5.143 125.021 119.914 -0.060 0.000 2.293 2 V HA 0.400 4.523 4.120 0.005 0.000 0.275 2 V C -0.347 175.777 176.094 0.049 0.000 1.021 2 V CA -0.586 61.747 62.300 0.055 0.000 0.815 2 V CB 0.241 32.091 31.823 0.045 0.000 1.025 2 V HN 0.573 nan 8.190 nan 0.000 0.448 3 F N 2.377 122.334 119.950 0.012 0.000 2.496 3 F HA 0.227 4.757 4.527 0.004 0.000 0.344 3 F C 1.222 176.997 175.800 -0.043 0.000 1.155 3 F CA 0.191 58.161 58.000 -0.049 0.000 1.302 3 F CB 0.612 39.529 39.000 -0.139 0.000 1.159 3 F HN 0.437 nan 8.300 nan 0.000 0.595 4 E N 1.629 121.904 120.200 0.125 0.000 2.319 4 E HA 0.144 4.497 4.350 0.005 0.000 0.268 4 E C 1.016 177.574 176.600 -0.070 0.000 1.050 4 E CA -0.579 55.855 56.400 0.056 0.000 0.878 4 E CB 1.225 30.944 29.700 0.031 0.000 1.066 4 E HN 0.562 nan 8.360 nan 0.000 0.406 5 R N 1.432 121.866 120.500 -0.110 0.000 2.154 5 R HA -0.250 4.093 4.340 0.005 0.000 0.236 5 R C 1.894 178.080 176.300 -0.189 0.000 1.121 5 R CA 2.550 58.497 56.100 -0.255 0.000 0.915 5 R CB -0.575 29.720 30.300 -0.009 0.000 0.856 5 R HN 0.665 nan 8.270 nan 0.000 0.431 6 c N 0.890 119.449 118.600 -0.069 0.000 2.435 6 c HA -0.085 4.488 4.570 0.005 0.000 0.279 6 c C 2.798 176.868 174.090 -0.034 0.000 1.321 6 c CA 1.020 57.325 56.329 -0.040 0.000 1.752 6 c CB -1.015 41.489 42.510 -0.010 0.000 1.959 6 c HN 0.711 nan 8.230 nan 0.000 0.500 7 Q N 0.663 120.459 119.800 -0.008 0.000 2.119 7 Q HA -0.201 4.142 4.340 0.005 0.000 0.201 7 Q C 2.084 178.116 176.000 0.053 0.000 0.972 7 Q CA 1.600 57.434 55.803 0.052 0.000 0.847 7 Q CB -0.499 28.297 28.738 0.097 0.000 0.903 7 Q HN 0.519 nan 8.270 nan 0.000 0.433 8 L N 1.063 122.249 121.223 -0.063 0.000 2.056 8 L HA 0.005 4.348 4.340 0.005 0.000 0.207 8 L C 2.429 179.139 176.870 -0.267 0.000 1.078 8 L CA 2.069 56.688 54.840 -0.370 0.000 0.749 8 L CB -0.939 40.709 42.059 -0.685 0.000 0.901 8 L HN 0.334 nan 8.230 nan 0.000 0.433 9 A N -0.278 122.439 122.820 -0.173 0.000 1.883 9 A HA -0.237 4.085 4.320 0.005 0.000 0.217 9 A C 2.438 179.988 177.584 -0.057 0.000 1.186 9 A CA 1.960 53.945 52.037 -0.086 0.000 0.624 9 A CB -0.564 18.416 19.000 -0.034 0.000 0.822 9 A HN 0.514 nan 8.150 nan 0.000 0.444 10 R N -1.170 119.305 120.500 -0.042 0.000 2.092 10 R HA -0.062 4.280 4.340 0.005 0.000 0.231 10 R C 2.258 178.541 176.300 -0.029 0.000 1.119 10 R CA 1.648 57.736 56.100 -0.020 0.000 0.970 10 R CB -0.653 29.645 30.300 -0.003 0.000 0.864 10 R HN 0.537 nan 8.270 nan 0.000 0.440 11 T N 1.730 116.259 114.554 -0.042 0.000 2.708 11 T HA -0.086 4.267 4.350 0.005 0.000 0.266 11 T C 1.900 176.543 174.700 -0.095 0.000 1.037 11 T CA 1.043 63.118 62.100 -0.041 0.000 1.146 11 T CB -0.128 68.731 68.868 -0.016 0.000 0.865 11 T HN 0.122 nan 8.240 nan 0.000 0.435 12 L N 0.561 121.696 121.223 -0.145 0.000 2.046 12 L HA -0.073 4.270 4.340 0.005 0.000 0.208 12 L C 2.718 179.519 176.870 -0.114 0.000 1.077 12 L CA 1.336 56.078 54.840 -0.163 0.000 0.747 12 L CB -0.463 41.494 42.059 -0.169 0.000 0.896 12 L HN 0.207 nan 8.230 nan 0.000 0.432 13 K N 0.387 120.751 120.400 -0.060 0.000 2.057 13 K HA -0.223 4.100 4.320 0.005 0.000 0.207 13 K C 2.306 178.890 176.600 -0.027 0.000 1.049 13 K CA 1.411 57.684 56.287 -0.024 0.000 0.931 13 K CB 0.021 32.521 32.500 -0.001 0.000 0.714 13 K HN 0.039 nan 8.250 nan 0.000 0.440 14 R N 0.288 120.769 120.500 -0.031 0.000 2.120 14 R HA -0.014 4.329 4.340 0.005 0.000 0.234 14 R C 1.759 178.037 176.300 -0.036 0.000 1.123 14 R CA 1.042 57.128 56.100 -0.023 0.000 0.975 14 R CB -0.025 30.265 30.300 -0.016 0.000 0.866 14 R HN 0.210 nan 8.270 nan 0.000 0.446 15 L N -0.679 120.505 121.223 -0.066 0.000 2.612 15 L HA 0.210 4.553 4.340 0.005 0.000 0.230 15 L C 0.872 177.677 176.870 -0.108 0.000 1.140 15 L CA 0.374 55.159 54.840 -0.091 0.000 0.896 15 L CB 0.324 42.309 42.059 -0.124 0.000 1.065 15 L HN 0.465 nan 8.230 nan 0.000 0.447 16 G N -0.528 108.231 108.800 -0.068 0.000 2.160 16 G HA2 -0.276 3.687 3.960 0.005 0.000 0.244 16 G HA3 -0.276 3.687 3.960 0.005 0.000 0.244 16 G C 0.775 175.658 174.900 -0.027 0.000 1.022 16 G CA 0.191 45.275 45.100 -0.026 0.000 0.741 16 G HN 0.146 nan 8.290 nan 0.000 0.508 17 M N 0.094 119.629 119.600 -0.107 0.000 2.476 17 M HA 0.131 4.613 4.480 0.005 0.000 0.262 17 M C 0.878 177.279 176.300 0.169 0.000 1.111 17 M CA 0.250 55.455 55.300 -0.158 0.000 1.127 17 M CB -0.434 31.828 32.600 -0.563 0.000 1.376 17 M HN 0.250 nan 8.290 nan 0.000 0.465 18 D N 1.307 121.790 120.400 0.138 0.000 2.346 18 D HA 0.271 4.914 4.640 0.005 0.000 0.267 18 D C 1.165 177.578 176.300 0.189 0.000 1.320 18 D CA 1.172 55.280 54.000 0.181 0.000 0.951 18 D CB 0.061 40.925 40.800 0.107 0.000 1.079 18 D HN 0.581 nan 8.370 nan 0.000 0.509 19 G N 3.720 112.653 108.800 0.222 0.000 2.159 19 G HA2 -0.336 3.627 3.960 0.005 0.000 0.256 19 G HA3 -0.336 3.627 3.960 0.005 0.000 0.256 19 G C 0.293 175.287 174.900 0.158 0.000 0.977 19 G CA 0.150 45.336 45.100 0.144 0.000 0.652 19 G HN 0.600 nan 8.290 nan 0.000 0.531 20 Y N 2.570 122.981 120.300 0.185 0.000 2.729 20 Y HA 0.332 4.884 4.550 0.005 0.000 0.331 20 Y C 1.507 177.486 175.900 0.131 0.000 1.208 20 Y CA 0.451 58.650 58.100 0.165 0.000 1.521 20 Y CB 0.322 38.908 38.460 0.212 0.000 1.233 20 Y HN 0.359 nan 8.280 nan 0.000 0.539 21 R N 4.187 124.388 120.500 -0.499 0.000 3.405 21 R HA -0.215 4.128 4.340 0.005 0.000 0.258 21 R C 1.008 177.221 176.300 -0.145 0.000 1.030 21 R CA 0.969 56.868 56.100 -0.334 0.000 0.691 21 R CB -2.247 27.858 30.300 -0.324 0.000 1.093 21 R HN 1.414 nan 8.270 nan 0.000 0.448 22 G N -0.515 108.228 108.800 -0.096 0.000 2.155 22 G HA2 -0.329 3.633 3.960 0.005 0.000 0.257 22 G HA3 -0.329 3.633 3.960 0.005 0.000 0.257 22 G C 0.264 175.121 174.900 -0.071 0.000 0.983 22 G CA 0.418 45.479 45.100 -0.065 0.000 0.676 22 G HN 0.449 nan 8.290 nan 0.000 0.528 23 I N 2.437 122.965 120.570 -0.070 0.000 2.304 23 I HA 0.384 4.556 4.170 0.005 0.000 0.291 23 I C 1.186 177.264 176.117 -0.065 0.000 1.018 23 I CA -0.239 60.938 61.300 -0.205 0.000 1.260 23 I CB 1.432 39.094 38.000 -0.562 0.000 1.390 23 I HN 0.317 nan 8.210 nan 0.000 0.475 24 S N 5.563 121.234 115.700 -0.047 0.000 2.576 24 S HA 0.062 4.535 4.470 0.005 0.000 0.272 24 S C 0.990 175.675 174.600 0.141 0.000 1.352 24 S CA -0.618 57.620 58.200 0.063 0.000 1.021 24 S CB 1.090 64.327 63.200 0.062 0.000 0.887 24 S HN 0.621 nan 8.310 nan 0.000 0.542 25 L N 2.303 123.658 121.223 0.220 0.000 2.083 25 L HA 0.036 4.379 4.340 0.005 0.000 0.209 25 L C 2.598 179.603 176.870 0.226 0.000 1.083 25 L CA 2.323 57.333 54.840 0.282 0.000 0.752 25 L CB -1.563 40.600 42.059 0.174 0.000 0.899 25 L HN 0.958 nan 8.230 nan 0.000 0.433 26 A N -0.633 122.288 122.820 0.168 0.000 1.940 26 A HA -0.226 4.097 4.320 0.005 0.000 0.219 26 A C 2.151 179.819 177.584 0.139 0.000 1.176 26 A CA 1.879 54.023 52.037 0.179 0.000 0.631 26 A CB -0.740 18.372 19.000 0.186 0.000 0.814 26 A HN 0.631 nan 8.150 nan 0.000 0.446 27 N N -1.090 117.670 118.700 0.102 0.000 2.142 27 N HA -0.171 4.572 4.740 0.005 0.000 0.186 27 N C 1.662 177.197 175.510 0.041 0.000 1.023 27 N CA 1.461 54.571 53.050 0.101 0.000 0.852 27 N CB -0.355 38.135 38.487 0.005 0.000 0.998 27 N HN 0.781 nan 8.380 nan 0.000 0.424 28 W N 1.205 122.503 121.300 -0.004 0.000 2.363 28 W HA 0.005 4.668 4.660 0.004 0.000 0.296 28 W C 2.439 178.963 176.519 0.009 0.000 1.212 28 W CA 0.134 57.438 57.345 -0.068 0.000 1.260 28 W CB -0.121 29.289 29.460 -0.083 0.000 1.131 28 W HN 0.007 nan 8.180 nan 0.000 0.530 29 M N -0.824 118.910 119.600 0.224 0.000 2.132 29 M HA -0.187 4.295 4.480 0.005 0.000 0.263 29 M C 2.216 178.460 176.300 -0.093 0.000 1.065 29 M CA 1.216 56.585 55.300 0.115 0.000 1.122 29 M CB -1.924 30.747 32.600 0.118 0.000 1.365 29 M HN 0.196 nan 8.290 nan 0.000 0.411 30 c N 0.677 119.062 118.600 -0.358 0.000 2.425 30 c HA -0.151 4.421 4.570 0.005 0.000 0.277 30 c C 2.803 176.866 174.090 -0.044 0.000 1.280 30 c CA 0.772 56.739 56.329 -0.604 0.000 1.744 30 c CB -1.251 41.017 42.510 -0.404 0.000 1.989 30 c HN 0.512 nan 8.230 nan 0.000 0.491 31 L N 2.123 123.404 121.223 0.097 0.000 1.976 31 L HA 0.063 4.405 4.340 0.005 0.000 0.209 31 L C 2.685 179.623 176.870 0.113 0.000 1.071 31 L CA 2.740 57.656 54.840 0.127 0.000 0.746 31 L CB -1.111 40.934 42.059 -0.024 0.000 0.890 31 L HN 0.328 nan 8.230 nan 0.000 0.432 32 A N -0.635 122.294 122.820 0.181 0.000 1.933 32 A HA -0.255 4.068 4.320 0.005 0.000 0.218 32 A C 2.316 179.859 177.584 -0.067 0.000 1.175 32 A CA 1.975 54.069 52.037 0.094 0.000 0.628 32 A CB -0.636 18.417 19.000 0.088 0.000 0.814 32 A HN 0.496 nan 8.150 nan 0.000 0.444 33 K N -0.784 119.504 120.400 -0.186 0.000 2.002 33 K HA -0.162 4.161 4.320 0.005 0.000 0.209 33 K C 1.563 177.802 176.600 -0.601 0.000 1.048 33 K CA 1.893 57.740 56.287 -0.732 0.000 0.930 33 K CB -0.633 31.477 32.500 -0.651 0.000 0.714 33 K HN 0.615 nan 8.250 nan 0.000 0.438 34 W N 1.128 122.342 121.300 -0.144 0.000 2.518 34 W HA 0.046 4.707 4.660 0.002 0.000 0.273 34 W C 2.071 178.568 176.519 -0.037 0.000 1.247 34 W CA 0.332 57.632 57.345 -0.074 0.000 1.288 34 W CB 0.223 29.658 29.460 -0.042 0.000 1.107 34 W HN 0.114 nan 8.180 nan 0.000 0.586 35 E N -0.378 119.906 120.200 0.141 0.000 2.072 35 E HA -0.111 4.242 4.350 0.005 0.000 0.190 35 E C 1.920 178.556 176.600 0.059 0.000 0.982 35 E CA 1.814 58.291 56.400 0.128 0.000 0.803 35 E CB -0.390 29.384 29.700 0.124 0.000 0.755 35 E HN 0.322 nan 8.360 nan 0.000 0.453 36 S N -2.564 113.118 115.700 -0.029 0.000 2.820 36 S HA 0.318 4.791 4.470 0.005 0.000 0.265 36 S C 1.206 175.733 174.600 -0.121 0.000 1.043 36 S CA 0.451 58.623 58.200 -0.048 0.000 1.245 36 S CB 0.945 64.128 63.200 -0.028 0.000 1.187 36 S HN 0.234 nan 8.310 nan 0.000 0.673 37 G N 1.512 110.144 108.800 -0.280 0.000 2.198 37 G HA2 -0.318 3.645 3.960 0.005 0.000 0.257 37 G HA3 -0.318 3.645 3.960 0.005 0.000 0.257 37 G C 0.254 174.982 174.900 -0.286 0.000 1.042 37 G CA 0.037 44.884 45.100 -0.422 0.000 0.791 37 G HN 1.049 nan 8.290 nan 0.000 0.502 38 Y N -3.066 117.186 120.300 -0.079 0.000 3.929 38 Y HA -0.254 4.300 4.550 0.006 0.000 0.225 38 Y C 0.967 176.892 175.900 0.042 0.000 1.200 38 Y CA 0.450 58.521 58.100 -0.049 0.000 1.791 38 Y CB -1.710 36.757 38.460 0.012 0.000 1.561 38 Y HN 0.585 nan 8.280 nan 0.000 0.657 39 N N 1.163 119.927 118.700 0.106 0.000 2.469 39 N HA 0.194 4.937 4.740 0.005 0.000 0.253 39 N C 0.853 176.400 175.510 0.062 0.000 0.970 39 N CA 0.261 53.362 53.050 0.086 0.000 0.940 39 N CB 1.261 39.770 38.487 0.036 0.000 1.128 39 N HN 0.218 nan 8.380 nan 0.000 0.503 40 T N 1.272 115.881 114.554 0.093 0.000 2.962 40 T HA -0.144 4.209 4.350 0.005 0.000 0.270 40 T C 1.169 175.908 174.700 0.065 0.000 1.088 40 T CA 0.953 63.095 62.100 0.071 0.000 1.127 40 T CB -0.123 68.809 68.868 0.107 0.000 0.883 40 T HN 0.677 nan 8.240 nan 0.000 0.493 41 R N 1.252 121.786 120.500 0.057 0.000 2.388 41 R HA 0.682 5.025 4.340 0.005 0.000 0.247 41 R C 0.755 177.091 176.300 0.060 0.000 0.931 41 R CA -0.058 56.081 56.100 0.064 0.000 1.082 41 R CB -0.212 30.115 30.300 0.046 0.000 1.135 41 R HN 0.321 nan 8.270 nan 0.000 0.525 42 A N 1.505 124.356 122.820 0.052 0.000 2.477 42 A HA 0.372 4.695 4.320 0.005 0.000 0.246 42 A C 0.175 177.779 177.584 0.033 0.000 1.078 42 A CA 0.327 52.387 52.037 0.037 0.000 0.770 42 A CB 0.200 19.218 19.000 0.030 0.000 1.011 42 A HN 0.501 nan 8.150 nan 0.000 0.494 43 T N -0.298 114.256 114.554 0.001 0.000 2.916 43 T HA 0.601 4.954 4.350 0.005 0.000 0.305 43 T C -0.988 173.686 174.700 -0.043 0.000 1.119 43 T CA -0.882 61.175 62.100 -0.071 0.000 1.008 43 T CB 1.533 70.334 68.868 -0.111 0.000 1.129 43 T HN 0.691 nan 8.240 nan 0.000 0.480 44 N N 0.795 119.456 118.700 -0.066 0.000 2.480 44 N HA 0.355 5.097 4.740 0.005 0.000 0.289 44 N C -1.819 173.700 175.510 0.015 0.000 1.073 44 N CA -0.711 52.339 53.050 0.000 0.000 0.885 44 N CB 1.361 39.860 38.487 0.020 0.000 1.421 44 N HN 0.819 nan 8.380 nan 0.000 0.503 45 Y N 3.099 123.362 120.300 -0.062 0.000 2.304 45 Y HA 0.421 4.973 4.550 0.003 0.000 0.328 45 Y C -0.420 175.471 175.900 -0.015 0.000 1.123 45 Y CA -0.456 57.615 58.100 -0.048 0.000 1.218 45 Y CB 0.755 39.195 38.460 -0.033 0.000 1.207 45 Y HN 0.471 nan 8.280 nan 0.000 0.495 46 N N 5.917 124.215 118.700 -0.670 0.000 2.699 46 N HA 0.196 4.939 4.740 0.005 0.000 0.232 46 N C 0.352 175.359 175.510 -0.838 0.000 1.027 46 N CA 0.227 52.967 53.050 -0.516 0.000 0.920 46 N CB 1.688 40.020 38.487 -0.259 0.000 1.148 46 N HN 0.883 nan 8.380 nan 0.000 0.509 47 A N 1.859 124.267 122.820 -0.687 0.000 2.024 47 A HA -0.092 4.231 4.320 0.005 0.000 0.220 47 A C 2.079 179.548 177.584 -0.192 0.000 1.164 47 A CA 1.886 53.689 52.037 -0.389 0.000 0.643 47 A CB -0.537 18.444 19.000 -0.031 0.000 0.806 47 A HN 0.602 nan 8.150 nan 0.000 0.451 48 G N 0.357 109.056 108.800 -0.168 0.000 2.418 48 G HA2 -0.207 3.755 3.960 0.005 0.000 0.217 48 G HA3 -0.207 3.755 3.960 0.005 0.000 0.217 48 G C 1.059 175.911 174.900 -0.080 0.000 1.158 48 G CA 1.399 46.445 45.100 -0.090 0.000 0.771 48 G HN 0.710 nan 8.290 nan 0.000 0.545 49 D N -1.680 118.651 120.400 -0.115 0.000 2.513 49 D HA 0.056 4.699 4.640 0.005 0.000 0.222 49 D C 0.908 177.159 176.300 -0.081 0.000 1.210 49 D CA -0.445 53.507 54.000 -0.080 0.000 0.825 49 D CB -0.193 40.569 40.800 -0.063 0.000 1.037 49 D HN 0.259 nan 8.370 nan 0.000 0.506 50 R N 0.045 120.471 120.500 -0.123 0.000 3.878 50 R HA -0.139 4.204 4.340 0.005 0.000 0.330 50 R C -0.061 176.264 176.300 0.042 0.000 1.186 50 R CA 1.028 57.127 56.100 -0.002 0.000 0.885 50 R CB -2.884 27.465 30.300 0.082 0.000 1.377 50 R HN 0.511 nan 8.270 nan 0.000 0.523 51 S N -0.935 114.720 115.700 -0.076 0.000 2.718 51 S HA 0.749 5.222 4.470 0.005 0.000 0.300 51 S C 0.057 174.675 174.600 0.030 0.000 1.117 51 S CA -0.531 57.677 58.200 0.013 0.000 1.002 51 S CB 2.923 66.109 63.200 -0.024 0.000 1.092 51 S HN 0.102 nan 8.310 nan 0.000 0.542 52 T N 1.507 116.126 114.554 0.109 0.000 2.912 52 T HA 0.486 4.839 4.350 0.005 0.000 0.299 52 T C -1.768 172.872 174.700 -0.100 0.000 1.052 52 T CA -0.715 61.372 62.100 -0.021 0.000 0.996 52 T CB 1.427 70.222 68.868 -0.121 0.000 1.070 52 T HN 0.640 nan 8.240 nan 0.000 0.465 53 D N 1.745 122.049 120.400 -0.159 0.000 2.198 53 D HA 0.384 5.026 4.640 0.005 0.000 0.245 53 D C -0.895 175.294 176.300 -0.185 0.000 1.079 53 D CA 0.015 54.013 54.000 -0.003 0.000 0.854 53 D CB 1.080 41.930 40.800 0.083 0.000 1.148 53 D HN 0.428 nan 8.370 nan 0.000 0.456 54 Y N 0.368 120.774 120.300 0.177 0.000 2.376 54 Y HA 0.493 5.046 4.550 0.006 0.000 0.340 54 Y C 1.184 177.166 175.900 0.137 0.000 0.965 54 Y CA -0.345 57.842 58.100 0.144 0.000 1.078 54 Y CB 2.107 40.649 38.460 0.137 0.000 1.193 54 Y HN 0.653 nan 8.280 nan 0.000 0.452 55 G N 2.065 111.007 108.800 0.238 0.000 2.642 55 G HA2 -0.315 3.648 3.960 0.005 0.000 0.231 55 G HA3 -0.315 3.648 3.960 0.005 0.000 0.231 55 G C 0.674 175.599 174.900 0.042 0.000 1.338 55 G CA 0.023 45.205 45.100 0.136 0.000 0.883 55 G HN 0.847 nan 8.290 nan 0.000 0.570 56 I N -0.420 120.094 120.570 -0.094 0.000 2.454 56 I HA 0.042 4.215 4.170 0.005 0.000 0.254 56 I C 2.025 177.909 176.117 -0.389 0.000 1.156 56 I CA 1.739 62.863 61.300 -0.294 0.000 1.433 56 I CB -0.148 37.559 38.000 -0.488 0.000 1.082 56 I HN 0.403 nan 8.210 nan 0.000 0.432 57 F N 0.066 120.045 119.950 0.049 0.000 2.695 57 F HA 0.185 4.715 4.527 0.005 0.000 0.303 57 F C 0.620 176.540 175.800 0.200 0.000 1.091 57 F CA -0.476 57.533 58.000 0.016 0.000 1.300 57 F CB 0.320 39.318 39.000 -0.003 0.000 1.071 57 F HN -0.046 nan 8.300 nan 0.000 0.578 58 Q N 1.273 121.268 119.800 0.325 0.000 2.452 58 Q HA -0.203 4.139 4.340 0.005 0.000 0.318 58 Q C -0.319 175.951 176.000 0.450 0.000 1.386 58 Q CA 0.651 56.651 55.803 0.329 0.000 0.872 58 Q CB -1.936 26.966 28.738 0.273 0.000 1.151 58 Q HN 0.518 nan 8.270 nan 0.000 0.417 59 I N 1.129 121.980 120.570 0.468 0.000 2.496 59 I HA 0.056 4.229 4.170 0.005 0.000 0.285 59 I C 1.296 177.686 176.117 0.455 0.000 1.080 59 I CA 0.048 61.606 61.300 0.431 0.000 1.404 59 I CB 0.539 38.755 38.000 0.360 0.000 1.403 59 I HN 0.149 nan 8.210 nan 0.000 0.539 60 N N 3.867 122.853 118.700 0.478 0.000 2.514 60 N HA 0.009 4.752 4.740 0.005 0.000 0.277 60 N C 1.009 176.778 175.510 0.432 0.000 1.126 60 N CA -0.079 53.239 53.050 0.447 0.000 0.978 60 N CB 1.270 39.993 38.487 0.393 0.000 1.106 60 N HN 0.706 nan 8.380 nan 0.000 0.461 61 S N 3.323 119.219 115.700 0.328 0.000 2.481 61 S HA -0.098 4.375 4.470 0.005 0.000 0.231 61 S C 1.745 176.340 174.600 -0.008 0.000 0.996 61 S CA 0.340 58.667 58.200 0.212 0.000 0.942 61 S CB -0.012 63.364 63.200 0.294 0.000 0.768 61 S HN 0.703 nan 8.310 nan 0.000 0.520 62 R N 0.251 120.656 120.500 -0.158 0.000 2.096 62 R HA -0.074 4.269 4.340 0.005 0.000 0.235 62 R C 1.019 176.867 176.300 -0.753 0.000 1.127 62 R CA 1.762 57.529 56.100 -0.554 0.000 0.968 62 R CB -0.159 29.586 30.300 -0.925 0.000 0.861 62 R HN 0.654 nan 8.270 nan 0.000 0.440 63 Y N -4.069 116.034 120.300 -0.329 0.000 2.441 63 Y HA 0.205 4.757 4.550 0.004 0.000 0.266 63 Y C 1.114 176.553 175.900 -0.769 0.000 1.093 63 Y CA -0.750 56.942 58.100 -0.679 0.000 1.246 63 Y CB -0.056 37.738 38.460 -1.110 0.000 1.262 63 Y HN 0.001 nan 8.280 nan 0.000 0.518 64 W N 0.300 121.673 121.300 0.122 0.000 2.640 64 W HA 0.295 4.957 4.660 0.004 0.000 0.271 64 W C 0.511 177.030 176.519 0.000 0.000 1.218 64 W CA 0.106 57.483 57.345 0.054 0.000 1.382 64 W CB 0.276 29.786 29.460 0.084 0.000 1.067 64 W HN 0.014 nan 8.180 nan 0.000 0.590 65 c N -0.528 118.178 118.600 0.177 0.000 2.994 65 c HA 0.651 5.224 4.570 0.005 0.000 0.304 65 c C -0.611 173.473 174.090 -0.010 0.000 1.273 65 c CA -1.367 54.997 56.329 0.058 0.000 1.537 65 c CB 0.940 43.464 42.510 0.023 0.000 2.001 65 c HN 0.164 nan 8.230 nan 0.000 0.471 66 N N 1.036 119.712 118.700 -0.040 0.000 2.422 66 N HA 0.471 5.214 4.740 0.005 0.000 0.266 66 N C 0.066 175.540 175.510 -0.060 0.000 1.007 66 N CA -0.059 52.967 53.050 -0.040 0.000 0.941 66 N CB 0.999 39.471 38.487 -0.025 0.000 1.115 66 N HN 0.859 nan 8.380 nan 0.000 0.492 67 D N 1.972 122.356 120.400 -0.026 0.000 2.503 67 D HA 0.190 4.833 4.640 0.005 0.000 0.218 67 D C 1.156 177.471 176.300 0.025 0.000 1.183 67 D CA 0.173 54.169 54.000 -0.006 0.000 0.827 67 D CB -0.403 40.443 40.800 0.077 0.000 1.034 67 D HN 0.671 nan 8.370 nan 0.000 0.510 68 G N 2.037 110.844 108.800 0.012 0.000 2.238 68 G HA2 -0.425 3.538 3.960 0.005 0.000 0.270 68 G HA3 -0.425 3.538 3.960 0.005 0.000 0.270 68 G C 0.847 175.760 174.900 0.022 0.000 0.977 68 G CA 1.058 46.166 45.100 0.013 0.000 0.639 68 G HN 0.633 nan 8.290 nan 0.000 0.544 69 K N -0.569 119.856 120.400 0.042 0.000 2.478 69 K HA 0.426 4.749 4.320 0.005 0.000 0.205 69 K C -0.097 176.540 176.600 0.061 0.000 1.033 69 K CA 0.106 56.422 56.287 0.048 0.000 1.091 69 K CB 0.589 33.121 32.500 0.054 0.000 0.844 69 K HN 0.149 nan 8.250 nan 0.000 0.507 70 T N 3.584 118.164 114.554 0.043 0.000 2.756 70 T HA 0.317 4.670 4.350 0.005 0.000 0.290 70 T C -2.675 172.014 174.700 -0.018 0.000 0.985 70 T CA -1.694 60.421 62.100 0.024 0.000 0.955 70 T CB 1.462 70.338 68.868 0.013 0.000 0.930 70 T HN 0.015 nan 8.240 nan 0.000 0.451 71 P HA 0.217 nan 4.420 nan 0.000 0.264 71 P C 1.093 178.354 177.300 -0.064 0.000 1.193 71 P CA 0.478 63.559 63.100 -0.032 0.000 0.763 71 P CB 0.233 31.920 31.700 -0.021 0.000 0.810 72 G N 2.101 110.867 108.800 -0.057 0.000 2.269 72 G HA2 -0.206 3.757 3.960 0.005 0.000 0.277 72 G HA3 -0.206 3.757 3.960 0.005 0.000 0.277 72 G C 0.549 175.382 174.900 -0.112 0.000 1.008 72 G CA 0.196 45.254 45.100 -0.071 0.000 0.774 72 G HN 0.868 nan 8.290 nan 0.000 0.511 73 A N -1.203 121.542 122.820 -0.125 0.000 2.366 73 A HA 0.813 5.136 4.320 0.005 0.000 0.249 73 A C 0.878 178.374 177.584 -0.147 0.000 1.084 73 A CA 0.402 52.331 52.037 -0.181 0.000 0.794 73 A CB 0.914 19.821 19.000 -0.155 0.000 1.034 73 A HN 1.847 nan 8.150 nan 0.000 0.491 74 V N -1.256 118.547 119.914 -0.185 0.000 3.181 74 V HA 0.785 4.908 4.120 0.005 0.000 0.314 74 V C -0.309 175.684 176.094 -0.167 0.000 1.173 74 V CA -0.804 61.404 62.300 -0.153 0.000 1.052 74 V CB 2.030 33.764 31.823 -0.148 0.000 1.123 74 V HN 0.842 nan 8.190 nan 0.000 0.454 75 N N -0.106 118.479 118.700 -0.193 0.000 2.752 75 N HA 0.525 5.268 4.740 0.005 0.000 0.260 75 N C 0.514 175.787 175.510 -0.395 0.000 1.562 75 N CA 0.233 53.158 53.050 -0.208 0.000 0.788 75 N CB 0.971 39.366 38.487 -0.153 0.000 1.192 75 N HN 1.019 nan 8.380 nan 0.000 0.503 76 A N 0.134 122.799 122.820 -0.259 0.000 1.978 76 A HA -0.115 4.208 4.320 0.005 0.000 0.220 76 A C 1.849 179.414 177.584 -0.033 0.000 1.170 76 A CA 1.307 53.237 52.037 -0.178 0.000 0.636 76 A CB -0.515 18.416 19.000 -0.114 0.000 0.810 76 A HN 0.643 nan 8.150 nan 0.000 0.448 77 c N -1.862 116.801 118.600 0.106 0.000 2.576 77 c HA 0.227 4.800 4.570 0.005 0.000 0.267 77 c C 0.649 174.817 174.090 0.131 0.000 1.364 77 c CA 0.051 56.475 56.329 0.157 0.000 1.723 77 c CB -2.058 40.568 42.510 0.192 0.000 1.778 77 c HN 0.784 nan 8.230 nan 0.000 0.572 78 H N -0.623 118.502 119.070 0.091 0.000 2.592 78 H HA -0.143 4.416 4.556 0.005 0.000 0.323 78 H C -0.441 174.912 175.328 0.042 0.000 1.117 78 H CA 0.464 56.544 56.048 0.053 0.000 1.120 78 H CB -1.493 28.295 29.762 0.043 0.000 1.561 78 H HN 0.478 nan 8.280 nan 0.000 0.409 79 L N -0.289 120.986 121.223 0.087 0.000 2.424 79 L HA 0.440 4.783 4.340 0.005 0.000 0.258 79 L C 0.252 177.128 176.870 0.010 0.000 0.995 79 L CA -0.956 53.917 54.840 0.054 0.000 0.821 79 L CB 2.184 44.274 42.059 0.052 0.000 1.383 79 L HN 0.238 nan 8.230 nan 0.000 0.410 80 S N -0.356 115.337 115.700 -0.011 0.000 2.565 80 S HA 0.086 4.559 4.470 0.005 0.000 0.276 80 S C 1.077 175.607 174.600 -0.116 0.000 1.326 80 S CA -0.657 57.512 58.200 -0.052 0.000 1.045 80 S CB 1.050 64.226 63.200 -0.039 0.000 0.918 80 S HN 0.715 nan 8.310 nan 0.000 0.505 81 c N 3.495 121.950 118.600 -0.242 0.000 2.409 81 c HA -0.028 4.545 4.570 0.005 0.000 0.284 81 c C 3.031 176.888 174.090 -0.388 0.000 1.354 81 c CA 1.028 57.050 56.329 -0.511 0.000 1.787 81 c CB -1.955 39.819 42.510 -1.226 0.000 1.900 81 c HN 1.008 nan 8.230 nan 0.000 0.520 82 S N 1.122 116.699 115.700 -0.205 0.000 2.383 82 S HA -0.169 4.303 4.470 0.005 0.000 0.229 82 S C 2.043 176.625 174.600 -0.031 0.000 1.030 82 S CA 1.586 59.741 58.200 -0.075 0.000 1.002 82 S CB -0.276 62.903 63.200 -0.036 0.000 0.829 82 S HN 0.654 nan 8.310 nan 0.000 0.467 83 A N 0.903 123.703 122.820 -0.033 0.000 2.070 83 A HA 0.105 4.428 4.320 0.005 0.000 0.220 83 A C 1.867 179.465 177.584 0.023 0.000 1.159 83 A CA 1.085 53.123 52.037 0.001 0.000 0.656 83 A CB -0.555 18.450 19.000 0.007 0.000 0.800 83 A HN 0.616 nan 8.150 nan 0.000 0.453 84 L N -0.932 120.304 121.223 0.022 0.000 2.612 84 L HA 0.189 4.531 4.340 0.005 0.000 0.230 84 L C 0.756 177.694 176.870 0.113 0.000 1.140 84 L CA 0.060 54.949 54.840 0.083 0.000 0.896 84 L CB -0.061 42.075 42.059 0.129 0.000 1.065 84 L HN 0.317 nan 8.230 nan 0.000 0.447 85 L N -0.879 120.397 121.223 0.089 0.000 3.014 85 L HA 0.245 4.588 4.340 0.005 0.000 0.263 85 L C 0.388 177.295 176.870 0.062 0.000 1.207 85 L CA -0.122 54.779 54.840 0.100 0.000 1.017 85 L CB 0.305 42.440 42.059 0.126 0.000 1.360 85 L HN 0.265 nan 8.230 nan 0.000 0.560 86 Q N 0.063 119.893 119.800 0.050 0.000 2.312 86 Q HA 0.066 4.409 4.340 0.005 0.000 0.236 86 Q C 0.125 176.148 176.000 0.038 0.000 0.965 86 Q CA -0.503 55.321 55.803 0.035 0.000 0.894 86 Q CB 1.594 30.350 28.738 0.029 0.000 1.225 86 Q HN 0.015 nan 8.270 nan 0.000 0.478 87 D N 0.375 120.783 120.400 0.013 0.000 2.144 87 D HA -0.114 4.529 4.640 0.005 0.000 0.200 87 D C 0.244 176.563 176.300 0.032 0.000 0.978 87 D CA 0.963 54.955 54.000 -0.014 0.000 0.833 87 D CB 0.068 40.827 40.800 -0.067 0.000 0.961 87 D HN 0.377 nan 8.370 nan 0.000 0.470 88 N N 1.262 119.982 118.700 0.034 0.000 2.442 88 N HA -0.003 4.740 4.740 0.005 0.000 0.265 88 N C 0.907 176.461 175.510 0.073 0.000 1.138 88 N CA -0.070 53.015 53.050 0.058 0.000 0.956 88 N CB 0.747 39.251 38.487 0.028 0.000 1.067 88 N HN 0.150 nan 8.380 nan 0.000 0.474 89 I N 1.499 122.131 120.570 0.103 0.000 3.749 89 I HA 0.164 4.336 4.170 0.005 0.000 0.314 89 I C 1.566 177.689 176.117 0.010 0.000 1.267 89 I CA -0.268 61.059 61.300 0.045 0.000 1.169 89 I CB -0.045 37.943 38.000 -0.019 0.000 1.009 89 I HN 0.342 nan 8.210 nan 0.000 0.444 90 A N 2.153 124.979 122.820 0.010 0.000 1.892 90 A HA -0.236 4.087 4.320 0.005 0.000 0.218 90 A C 1.947 179.524 177.584 -0.013 0.000 1.188 90 A CA 2.369 54.399 52.037 -0.013 0.000 0.631 90 A CB -0.633 18.362 19.000 -0.008 0.000 0.822 90 A HN 0.519 nan 8.150 nan 0.000 0.447 91 D N -0.173 120.233 120.400 0.009 0.000 2.144 91 D HA -0.008 4.635 4.640 0.005 0.000 0.200 91 D C 2.199 178.520 176.300 0.035 0.000 0.978 91 D CA 1.410 55.421 54.000 0.018 0.000 0.833 91 D CB -0.442 40.375 40.800 0.028 0.000 0.961 91 D HN 0.449 nan 8.370 nan 0.000 0.470 92 A N 0.697 123.553 122.820 0.060 0.000 1.969 92 A HA -0.098 4.225 4.320 0.005 0.000 0.218 92 A C 2.505 180.171 177.584 0.137 0.000 1.169 92 A CA 0.858 52.974 52.037 0.132 0.000 0.635 92 A CB -0.564 18.516 19.000 0.133 0.000 0.810 92 A HN 0.131 nan 8.150 nan 0.000 0.445 93 V N -0.313 119.625 119.914 0.040 0.000 2.379 93 V HA -0.197 3.925 4.120 0.005 0.000 0.245 93 V C 3.046 179.009 176.094 -0.219 0.000 1.044 93 V CA 1.761 63.986 62.300 -0.124 0.000 1.036 93 V CB -1.008 30.712 31.823 -0.171 0.000 0.664 93 V HN 0.603 nan 8.190 nan 0.000 0.453 94 A N -1.246 121.497 122.820 -0.128 0.000 1.908 94 A HA -0.302 4.021 4.320 0.005 0.000 0.218 94 A C 2.405 179.936 177.584 -0.088 0.000 1.181 94 A CA 2.209 54.176 52.037 -0.116 0.000 0.627 94 A CB -1.168 17.805 19.000 -0.045 0.000 0.818 94 A HN 0.604 nan 8.150 nan 0.000 0.445 95 c N -0.965 117.614 118.600 -0.036 0.000 2.466 95 c HA 0.195 4.768 4.570 0.005 0.000 0.278 95 c C 3.185 177.218 174.090 -0.095 0.000 1.288 95 c CA 0.998 57.322 56.329 -0.008 0.000 1.722 95 c CB -1.278 41.271 42.510 0.065 0.000 2.017 95 c HN 0.675 nan 8.230 nan 0.000 0.488 96 A N 0.243 122.991 122.820 -0.121 0.000 1.933 96 A HA -0.181 4.142 4.320 0.005 0.000 0.218 96 A C 2.196 179.715 177.584 -0.108 0.000 1.175 96 A CA 1.804 53.754 52.037 -0.145 0.000 0.628 96 A CB -0.549 18.069 19.000 -0.637 0.000 0.814 96 A HN 0.758 nan 8.150 nan 0.000 0.444 97 K N -0.937 119.298 120.400 -0.276 0.000 2.057 97 K HA -0.162 4.161 4.320 0.005 0.000 0.206 97 K C 2.328 178.936 176.600 0.012 0.000 1.050 97 K CA 1.459 57.581 56.287 -0.275 0.000 0.935 97 K CB -0.141 31.941 32.500 -0.696 0.000 0.715 97 K HN 0.333 nan 8.250 nan 0.000 0.439 98 R N 1.397 121.877 120.500 -0.033 0.000 2.091 98 R HA -0.114 4.229 4.340 0.005 0.000 0.238 98 R C 1.852 178.125 176.300 -0.044 0.000 1.136 98 R CA 1.449 57.573 56.100 0.039 0.000 0.959 98 R CB -0.845 29.509 30.300 0.090 0.000 0.856 98 R HN -0.021 nan 8.270 nan 0.000 0.437 99 V N 0.678 120.384 119.914 -0.346 0.000 2.287 99 V HA -0.245 3.878 4.120 0.005 0.000 0.248 99 V C 2.301 178.231 176.094 -0.274 0.000 1.053 99 V CA 1.927 63.772 62.300 -0.757 0.000 1.027 99 V CB -0.733 30.419 31.823 -1.118 0.000 0.646 99 V HN 0.466 nan 8.190 nan 0.000 0.447 100 V N -1.424 118.466 119.914 -0.040 0.000 3.305 100 V HA -0.047 4.076 4.120 0.005 0.000 0.269 100 V C 2.152 178.288 176.094 0.071 0.000 1.157 100 V CA 1.332 63.663 62.300 0.051 0.000 1.157 100 V CB -1.048 30.890 31.823 0.192 0.000 0.772 100 V HN 0.422 nan 8.190 nan 0.000 0.498 101 R N 0.373 120.936 120.500 0.106 0.000 2.280 101 R HA 0.077 4.420 4.340 0.005 0.000 0.207 101 R C 0.263 176.597 176.300 0.057 0.000 1.043 101 R CA 0.434 56.590 56.100 0.093 0.000 1.006 101 R CB -0.127 30.250 30.300 0.128 0.000 0.885 101 R HN 0.553 nan 8.270 nan 0.000 0.467 102 D N -0.063 120.369 120.400 0.054 0.000 2.354 102 D HA 0.053 4.696 4.640 0.005 0.000 0.247 102 D C -1.226 175.074 176.300 -0.001 0.000 1.138 102 D CA -1.926 52.102 54.000 0.047 0.000 0.958 102 D CB 0.607 41.469 40.800 0.102 0.000 1.144 102 D HN -0.151 nan 8.370 nan 0.000 0.458 103 P HA -0.225 nan 4.420 nan 0.000 0.216 103 P C 0.912 178.186 177.300 -0.043 0.000 1.157 103 P CA 1.551 64.636 63.100 -0.025 0.000 0.880 103 P CB 0.300 31.987 31.700 -0.022 0.000 0.791 104 Q N -0.708 119.060 119.800 -0.053 0.000 2.226 104 Q HA 0.024 4.367 4.340 0.005 0.000 0.204 104 Q C 1.526 177.459 176.000 -0.112 0.000 0.975 104 Q CA 0.898 56.657 55.803 -0.072 0.000 0.866 104 Q CB -0.527 28.162 28.738 -0.081 0.000 0.915 104 Q HN 0.337 nan 8.270 nan 0.000 0.440 105 G N 1.195 109.925 108.800 -0.116 0.000 2.547 105 G HA2 -0.372 3.591 3.960 0.005 0.000 0.271 105 G HA3 -0.372 3.591 3.960 0.005 0.000 0.271 105 G C 0.486 175.254 174.900 -0.220 0.000 1.209 105 G CA 0.106 45.112 45.100 -0.156 0.000 0.959 105 G HN 0.334 nan 8.290 nan 0.000 0.563 106 I N 1.640 121.968 120.570 -0.403 0.000 2.530 106 I HA -0.019 4.153 4.170 0.005 0.000 0.257 106 I C 2.596 178.442 176.117 -0.452 0.000 1.179 106 I CA 1.931 62.864 61.300 -0.611 0.000 1.440 106 I CB -0.255 36.939 38.000 -1.343 0.000 1.087 106 I HN 0.489 nan 8.210 nan 0.000 0.440 107 R N 0.128 120.430 120.500 -0.331 0.000 2.328 107 R HA 0.007 4.350 4.340 0.005 0.000 0.207 107 R C 2.231 178.540 176.300 0.015 0.000 1.056 107 R CA 0.752 56.835 56.100 -0.028 0.000 1.016 107 R CB -0.400 29.908 30.300 0.013 0.000 0.872 107 R HN 0.454 nan 8.270 nan 0.000 0.471 108 A N 0.633 123.385 122.820 -0.112 0.000 1.978 108 A HA -0.133 4.190 4.320 0.005 0.000 0.220 108 A C 0.353 177.804 177.584 -0.220 0.000 1.170 108 A CA 0.665 52.542 52.037 -0.267 0.000 0.636 108 A CB -0.176 18.460 19.000 -0.606 0.000 0.810 108 A HN 0.293 nan 8.150 nan 0.000 0.448 109 W N 0.113 121.423 121.300 0.017 0.000 2.332 109 W HA 0.374 5.037 4.660 0.004 0.000 0.306 109 W C 0.694 177.303 176.519 0.150 0.000 1.149 109 W CA -0.799 56.604 57.345 0.096 0.000 1.271 109 W CB 1.041 30.572 29.460 0.118 0.000 1.243 109 W HN -0.018 nan 8.180 nan 0.000 0.459 110 V N 3.850 123.935 119.914 0.285 0.000 2.392 110 V HA -0.331 3.791 4.120 0.005 0.000 0.249 110 V C 2.325 178.539 176.094 0.199 0.000 1.059 110 V CA 2.530 64.952 62.300 0.204 0.000 1.051 110 V CB -0.996 30.903 31.823 0.127 0.000 0.658 110 V HN 0.728 nan 8.190 nan 0.000 0.455 111 A N -0.946 122.019 122.820 0.241 0.000 1.978 111 A HA -0.296 4.027 4.320 0.005 0.000 0.220 111 A C 1.943 179.604 177.584 0.129 0.000 1.170 111 A CA 1.986 54.119 52.037 0.160 0.000 0.636 111 A CB -0.879 18.252 19.000 0.219 0.000 0.810 111 A HN 0.763 nan 8.150 nan 0.000 0.448 112 W N 0.562 121.912 121.300 0.083 0.000 2.358 112 W HA -0.165 4.498 4.660 0.005 0.000 0.303 112 W C 2.286 178.794 176.519 -0.018 0.000 1.208 112 W CA 1.906 59.262 57.345 0.019 0.000 1.274 112 W CB -0.119 29.365 29.460 0.039 0.000 1.138 112 W HN 0.252 nan 8.180 nan 0.000 0.515 113 R N 0.182 120.781 120.500 0.166 0.000 2.081 113 R HA -0.182 4.161 4.340 0.005 0.000 0.235 113 R C 1.995 178.172 176.300 -0.204 0.000 1.131 113 R CA 1.987 58.065 56.100 -0.037 0.000 0.960 113 R CB -0.707 29.667 30.300 0.123 0.000 0.856 113 R HN 0.181 nan 8.270 nan 0.000 0.436 114 N N 0.213 118.822 118.700 -0.151 0.000 2.106 114 N HA -0.115 4.627 4.740 0.005 0.000 0.188 114 N C 1.242 176.544 175.510 -0.346 0.000 1.029 114 N CA 1.256 54.180 53.050 -0.211 0.000 0.848 114 N CB 0.003 38.385 38.487 -0.175 0.000 1.007 114 N HN 0.238 nan 8.380 nan 0.000 0.423 115 R N -1.020 119.209 120.500 -0.451 0.000 2.437 115 R HA 0.365 4.708 4.340 0.005 0.000 0.257 115 R C 0.862 176.879 176.300 -0.471 0.000 0.927 115 R CA 0.106 55.838 56.100 -0.614 0.000 1.078 115 R CB -0.219 29.316 30.300 -1.274 0.000 1.161 115 R HN 0.241 nan 8.270 nan 0.000 0.529 116 c N 0.176 118.421 118.600 -0.593 0.000 2.683 116 c HA 0.174 4.746 4.570 0.005 0.000 0.491 116 c C 1.199 174.757 174.090 -0.886 0.000 1.342 116 c CA -0.320 55.597 56.329 -0.687 0.000 2.476 116 c CB 0.102 42.084 42.510 -0.879 0.000 3.150 116 c HN 0.431 nan 8.230 nan 0.000 0.551 117 Q N 2.225 121.223 119.800 -1.337 0.000 2.286 117 Q HA 0.022 4.365 4.340 0.005 0.000 0.290 117 Q C -0.046 175.691 176.000 -0.438 0.000 1.049 117 Q CA 0.926 56.094 55.803 -1.059 0.000 0.923 117 Q CB -0.166 28.033 28.738 -0.898 0.000 1.183 117 Q HN 0.672 nan 8.270 nan 0.000 0.383 118 N N 1.810 120.363 118.700 -0.244 0.000 2.725 118 N HA -0.224 4.519 4.740 0.005 0.000 0.249 118 N C -1.081 174.358 175.510 -0.117 0.000 1.103 118 N CA 0.457 53.431 53.050 -0.127 0.000 0.707 118 N CB -0.350 38.075 38.487 -0.103 0.000 1.043 118 N HN 0.540 nan 8.380 nan 0.000 0.553 119 R N 0.403 120.827 120.500 -0.127 0.000 2.873 119 R HA 0.287 4.630 4.340 0.005 0.000 0.264 119 R C -0.576 175.718 176.300 -0.010 0.000 1.026 119 R CA -0.758 55.298 56.100 -0.074 0.000 1.002 119 R CB 0.725 30.972 30.300 -0.089 0.000 1.174 119 R HN 0.001 nan 8.270 nan 0.000 0.488 120 D N 2.047 122.458 120.400 0.018 0.000 2.422 120 D HA 0.069 4.711 4.640 0.005 0.000 0.227 120 D C 0.833 177.192 176.300 0.097 0.000 1.190 120 D CA -0.175 53.850 54.000 0.041 0.000 0.905 120 D CB 0.774 41.586 40.800 0.020 0.000 1.034 120 D HN 0.353 nan 8.370 nan 0.000 0.507 121 V N 1.925 121.929 119.914 0.150 0.000 3.596 121 V HA 0.197 4.320 4.120 0.005 0.000 0.289 121 V C 1.892 178.156 176.094 0.283 0.000 1.336 121 V CA -0.077 62.415 62.300 0.319 0.000 1.137 121 V CB -0.459 31.557 31.823 0.322 0.000 0.966 121 V HN 0.270 nan 8.190 nan 0.000 0.428 122 R N 1.984 122.566 120.500 0.137 0.000 2.105 122 R HA -0.221 4.122 4.340 0.005 0.000 0.239 122 R C 2.387 178.728 176.300 0.068 0.000 1.135 122 R CA 2.160 58.319 56.100 0.099 0.000 0.967 122 R CB -0.471 29.863 30.300 0.055 0.000 0.861 122 R HN 0.872 nan 8.270 nan 0.000 0.442 123 Q N -0.301 119.490 119.800 -0.016 0.000 2.297 123 Q HA -0.204 4.139 4.340 0.005 0.000 0.208 123 Q C 1.078 177.004 176.000 -0.122 0.000 0.981 123 Q CA 1.587 57.320 55.803 -0.117 0.000 0.876 123 Q CB -0.417 28.181 28.738 -0.232 0.000 0.921 123 Q HN 0.433 nan 8.270 nan 0.000 0.446 124 Y N 1.037 121.384 120.300 0.079 0.000 2.352 124 Y HA -0.067 4.485 4.550 0.004 0.000 0.292 124 Y C 2.153 178.090 175.900 0.061 0.000 1.136 124 Y CA 1.135 59.290 58.100 0.092 0.000 1.227 124 Y CB 0.350 38.889 38.460 0.131 0.000 0.991 124 Y HN 0.236 nan 8.280 nan 0.000 0.545 125 V N -3.685 116.336 119.914 0.178 0.000 3.528 125 V HA 0.206 4.329 4.120 0.005 0.000 0.294 125 V C 0.310 176.442 176.094 0.064 0.000 1.404 125 V CA -0.388 61.978 62.300 0.110 0.000 1.065 125 V CB -0.172 31.717 31.823 0.109 0.000 0.904 125 V HN -0.056 nan 8.190 nan 0.000 0.435 126 Q N 2.031 121.860 119.800 0.048 0.000 2.274 126 Q HA 0.370 4.712 4.340 0.005 0.000 0.280 126 Q C 1.438 177.450 176.000 0.020 0.000 1.047 126 Q CA 1.370 57.190 55.803 0.027 0.000 0.907 126 Q CB 0.538 29.282 28.738 0.011 0.000 1.171 126 Q HN 0.984 nan 8.270 nan 0.000 0.381 127 G N 1.900 110.711 108.800 0.018 0.000 2.184 127 G HA2 -0.319 3.644 3.960 0.005 0.000 0.264 127 G HA3 -0.319 3.644 3.960 0.005 0.000 0.264 127 G C 0.706 175.614 174.900 0.013 0.000 0.975 127 G CA 0.232 45.340 45.100 0.013 0.000 0.642 127 G HN 0.667 nan 8.290 nan 0.000 0.536 128 c N 0.642 119.252 118.600 0.017 0.000 2.626 128 c HA 0.544 5.117 4.570 0.005 0.000 0.266 128 c C 2.314 176.411 174.090 0.013 0.000 1.317 128 c CA 0.455 56.792 56.329 0.013 0.000 1.716 128 c CB -0.958 41.559 42.510 0.013 0.000 1.819 128 c HN 2.057 nan 8.230 nan 0.000 0.578 129 G N 1.352 110.162 108.800 0.015 0.000 2.176 129 G HA2 -0.174 3.789 3.960 0.005 0.000 0.252 129 G HA3 -0.174 3.789 3.960 0.005 0.000 0.252 129 G C 0.077 174.987 174.900 0.017 0.000 1.024 129 G CA 0.652 45.761 45.100 0.015 0.000 0.755 129 G HN 0.905 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 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