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 1ge1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFAIN 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 0.000 176.577 176.600 -0.039 0.000 0.988 1 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 1 K CB 0.000 32.367 32.500 -0.221 0.000 1.064 2 V N 4.974 124.857 119.914 -0.051 0.000 2.328 2 V HA 0.410 4.533 4.120 0.004 0.000 0.278 2 V C -0.233 175.881 176.094 0.032 0.000 1.021 2 V CA -0.602 61.731 62.300 0.054 0.000 0.838 2 V CB 0.268 32.120 31.823 0.048 0.000 0.999 2 V HN 0.566 nan 8.190 nan 0.000 0.447 3 F N 2.430 122.392 119.950 0.020 0.000 2.450 3 F HA 0.248 4.777 4.527 0.003 0.000 0.339 3 F C 1.245 177.039 175.800 -0.010 0.000 1.146 3 F CA 0.144 58.120 58.000 -0.040 0.000 1.267 3 F CB 0.632 39.541 39.000 -0.152 0.000 1.178 3 F HN 0.455 nan 8.300 nan 0.000 0.585 4 E N 1.740 122.023 120.200 0.139 0.000 2.283 4 E HA 0.162 4.514 4.350 0.004 0.000 0.271 4 E C 0.946 177.542 176.600 -0.006 0.000 1.031 4 E CA -0.624 55.830 56.400 0.090 0.000 0.868 4 E CB 1.342 31.069 29.700 0.045 0.000 1.094 4 E HN 0.580 nan 8.360 nan 0.000 0.401 5 R N 1.338 121.834 120.500 -0.008 0.000 2.132 5 R HA -0.229 4.113 4.340 0.004 0.000 0.233 5 R C 1.927 178.154 176.300 -0.122 0.000 1.125 5 R CA 2.521 58.545 56.100 -0.127 0.000 0.914 5 R CB -0.570 29.778 30.300 0.080 0.000 0.845 5 R HN 0.655 nan 8.270 nan 0.000 0.431 6 c N 0.665 119.247 118.600 -0.030 0.000 2.422 6 c HA -0.049 4.523 4.570 0.004 0.000 0.279 6 c C 2.583 176.665 174.090 -0.013 0.000 1.305 6 c CA 0.835 57.155 56.329 -0.016 0.000 1.757 6 c CB -0.959 41.554 42.510 0.005 0.000 1.962 6 c HN 0.670 nan 8.230 nan 0.000 0.499 7 E N 0.625 120.834 120.200 0.014 0.000 2.058 7 E HA -0.250 4.103 4.350 0.004 0.000 0.194 7 E C 2.059 178.712 176.600 0.088 0.000 0.997 7 E CA 1.240 57.685 56.400 0.076 0.000 0.801 7 E CB -0.203 29.569 29.700 0.120 0.000 0.746 7 E HN 0.514 nan 8.360 nan 0.000 0.450 8 L N 0.920 122.135 121.223 -0.014 0.000 2.056 8 L HA -0.070 4.272 4.340 0.004 0.000 0.207 8 L C 2.306 179.025 176.870 -0.253 0.000 1.078 8 L CA 2.155 56.790 54.840 -0.341 0.000 0.749 8 L CB -0.791 40.864 42.059 -0.675 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.316 122.410 122.820 -0.158 0.000 1.883 9 A HA -0.248 4.074 4.320 0.004 0.000 0.217 9 A C 2.449 180.004 177.584 -0.048 0.000 1.186 9 A CA 2.027 54.020 52.037 -0.074 0.000 0.624 9 A CB -0.573 18.416 19.000 -0.018 0.000 0.822 9 A HN 0.516 nan 8.150 nan 0.000 0.444 10 R N -1.228 119.253 120.500 -0.032 0.000 2.092 10 R HA -0.061 4.282 4.340 0.004 0.000 0.231 10 R C 2.278 178.562 176.300 -0.027 0.000 1.119 10 R CA 1.638 57.729 56.100 -0.015 0.000 0.970 10 R CB -0.656 29.646 30.300 0.003 0.000 0.864 10 R HN 0.541 nan 8.270 nan 0.000 0.440 11 T N 1.745 116.276 114.554 -0.038 0.000 2.746 11 T HA -0.101 4.252 4.350 0.004 0.000 0.267 11 T C 1.887 176.524 174.700 -0.104 0.000 1.039 11 T CA 1.073 63.146 62.100 -0.045 0.000 1.142 11 T CB -0.133 68.720 68.868 -0.026 0.000 0.866 11 T HN 0.125 nan 8.240 nan 0.000 0.444 12 L N 0.520 121.652 121.223 -0.152 0.000 2.056 12 L HA -0.074 4.268 4.340 0.004 0.000 0.207 12 L C 2.703 179.503 176.870 -0.115 0.000 1.078 12 L CA 1.339 56.079 54.840 -0.167 0.000 0.749 12 L CB -0.449 41.510 42.059 -0.166 0.000 0.901 12 L HN 0.205 nan 8.230 nan 0.000 0.433 13 K N 0.424 120.788 120.400 -0.060 0.000 2.026 13 K HA -0.184 4.139 4.320 0.004 0.000 0.208 13 K C 2.269 178.853 176.600 -0.027 0.000 1.048 13 K CA 1.367 57.640 56.287 -0.023 0.000 0.929 13 K CB 0.014 32.515 32.500 0.002 0.000 0.713 13 K HN 0.174 nan 8.250 nan 0.000 0.439 14 R N 0.218 120.700 120.500 -0.030 0.000 2.152 14 R HA -0.065 4.277 4.340 0.004 0.000 0.232 14 R C 1.873 178.151 176.300 -0.037 0.000 1.117 14 R CA 0.917 57.003 56.100 -0.023 0.000 0.981 14 R CB -0.147 30.144 30.300 -0.015 0.000 0.870 14 R HN 0.251 nan 8.270 nan 0.000 0.451 15 L N -0.145 121.038 121.223 -0.067 0.000 2.612 15 L HA 0.164 4.507 4.340 0.004 0.000 0.230 15 L C 0.854 177.659 176.870 -0.108 0.000 1.140 15 L CA 0.214 54.999 54.840 -0.093 0.000 0.896 15 L CB 0.258 42.240 42.059 -0.128 0.000 1.065 15 L HN 0.415 nan 8.230 nan 0.000 0.447 16 G N -0.498 108.262 108.800 -0.067 0.000 2.149 16 G HA2 -0.277 3.686 3.960 0.004 0.000 0.235 16 G HA3 -0.277 3.686 3.960 0.004 0.000 0.235 16 G C 0.767 175.654 174.900 -0.022 0.000 1.018 16 G CA 0.176 45.261 45.100 -0.023 0.000 0.728 16 G HN 0.150 nan 8.290 nan 0.000 0.508 17 M N 0.070 119.609 119.600 -0.101 0.000 2.514 17 M HA 0.135 4.617 4.480 0.004 0.000 0.258 17 M C 0.829 177.236 176.300 0.178 0.000 1.119 17 M CA 0.247 55.459 55.300 -0.147 0.000 1.111 17 M CB -0.388 31.875 32.600 -0.561 0.000 1.390 17 M HN 0.242 nan 8.290 nan 0.000 0.475 18 D N 1.165 121.654 120.400 0.147 0.000 2.342 18 D HA 0.302 4.945 4.640 0.004 0.000 0.260 18 D C 1.158 177.572 176.300 0.191 0.000 1.278 18 D CA 1.155 55.267 54.000 0.188 0.000 0.910 18 D CB 0.159 41.027 40.800 0.112 0.000 1.079 18 D HN 0.567 nan 8.370 nan 0.000 0.496 19 G N 3.674 112.607 108.800 0.222 0.000 2.159 19 G HA2 -0.333 3.630 3.960 0.004 0.000 0.256 19 G HA3 -0.333 3.630 3.960 0.004 0.000 0.256 19 G C 0.286 175.279 174.900 0.156 0.000 0.977 19 G CA 0.120 45.306 45.100 0.143 0.000 0.652 19 G HN 0.592 nan 8.290 nan 0.000 0.531 20 Y N 2.567 122.979 120.300 0.187 0.000 2.729 20 Y HA 0.328 4.881 4.550 0.005 0.000 0.331 20 Y C 1.511 177.490 175.900 0.131 0.000 1.208 20 Y CA 0.443 58.643 58.100 0.166 0.000 1.521 20 Y CB 0.324 38.917 38.460 0.222 0.000 1.233 20 Y HN 0.353 nan 8.280 nan 0.000 0.539 21 R N 4.164 124.383 120.500 -0.469 0.000 3.405 21 R HA -0.220 4.123 4.340 0.004 0.000 0.258 21 R C 1.053 177.273 176.300 -0.133 0.000 1.030 21 R CA 0.990 56.907 56.100 -0.304 0.000 0.691 21 R CB -2.221 27.908 30.300 -0.285 0.000 1.093 21 R HN 1.411 nan 8.270 nan 0.000 0.448 22 G N -0.651 108.097 108.800 -0.086 0.000 2.184 22 G HA2 -0.331 3.632 3.960 0.004 0.000 0.264 22 G HA3 -0.331 3.632 3.960 0.004 0.000 0.264 22 G C 0.287 175.147 174.900 -0.066 0.000 0.975 22 G CA 0.351 45.415 45.100 -0.060 0.000 0.642 22 G HN 0.432 nan 8.290 nan 0.000 0.536 23 I N 2.610 123.141 120.570 -0.065 0.000 2.312 23 I HA 0.381 4.554 4.170 0.004 0.000 0.291 23 I C 1.233 177.312 176.117 -0.062 0.000 1.031 23 I CA -0.162 61.016 61.300 -0.204 0.000 1.293 23 I CB 1.380 39.044 38.000 -0.559 0.000 1.403 23 I HN 0.327 nan 8.210 nan 0.000 0.484 24 S N 5.577 121.245 115.700 -0.053 0.000 2.579 24 S HA 0.082 4.554 4.470 0.004 0.000 0.275 24 S C 0.994 175.677 174.600 0.139 0.000 1.345 24 S CA -0.626 57.610 58.200 0.060 0.000 1.031 24 S CB 1.137 64.372 63.200 0.058 0.000 0.892 24 S HN 0.595 nan 8.310 nan 0.000 0.529 25 L N 2.472 123.828 121.223 0.221 0.000 2.079 25 L HA -0.001 4.342 4.340 0.004 0.000 0.210 25 L C 2.703 179.708 176.870 0.225 0.000 1.081 25 L CA 2.366 57.375 54.840 0.281 0.000 0.752 25 L CB -1.523 40.642 42.059 0.176 0.000 0.896 25 L HN 0.984 nan 8.230 nan 0.000 0.433 26 A N -0.913 122.006 122.820 0.165 0.000 1.972 26 A HA -0.215 4.108 4.320 0.004 0.000 0.219 26 A C 2.127 179.777 177.584 0.111 0.000 1.169 26 A CA 1.827 53.966 52.037 0.170 0.000 0.635 26 A CB -0.663 18.447 19.000 0.183 0.000 0.810 26 A HN 0.599 nan 8.150 nan 0.000 0.446 27 N N -1.086 117.662 118.700 0.080 0.000 2.171 27 N HA -0.158 4.585 4.740 0.004 0.000 0.184 27 N C 1.638 177.157 175.510 0.014 0.000 1.021 27 N CA 1.349 54.443 53.050 0.075 0.000 0.854 27 N CB -0.361 38.120 38.487 -0.010 0.000 0.994 27 N HN 0.781 nan 8.380 nan 0.000 0.426 28 W N 1.289 122.590 121.300 0.002 0.000 2.358 28 W HA -0.007 4.655 4.660 0.003 0.000 0.303 28 W C 2.441 178.973 176.519 0.022 0.000 1.208 28 W CA 0.169 57.487 57.345 -0.046 0.000 1.274 28 W CB -0.123 29.305 29.460 -0.052 0.000 1.138 28 W HN 0.002 nan 8.180 nan 0.000 0.515 29 M N -0.758 118.977 119.600 0.226 0.000 2.086 29 M HA -0.207 4.276 4.480 0.004 0.000 0.261 29 M C 2.240 178.492 176.300 -0.079 0.000 1.067 29 M CA 1.308 56.679 55.300 0.119 0.000 1.116 29 M CB -1.974 30.710 32.600 0.141 0.000 1.348 29 M HN 0.199 nan 8.290 nan 0.000 0.407 30 c N 0.753 119.102 118.600 -0.418 0.000 2.413 30 c HA -0.162 4.411 4.570 0.004 0.000 0.277 30 c C 2.827 176.903 174.090 -0.024 0.000 1.265 30 c CA 0.879 56.827 56.329 -0.635 0.000 1.752 30 c CB -1.282 40.939 42.510 -0.482 0.000 1.998 30 c HN 0.528 nan 8.230 nan 0.000 0.489 31 L N 2.084 123.368 121.223 0.101 0.000 1.994 31 L HA 0.069 4.411 4.340 0.004 0.000 0.208 31 L C 2.667 179.613 176.870 0.127 0.000 1.071 31 L CA 2.726 57.645 54.840 0.133 0.000 0.745 31 L CB -1.093 40.956 42.059 -0.017 0.000 0.892 31 L HN 0.326 nan 8.230 nan 0.000 0.431 32 A N -0.633 122.302 122.820 0.191 0.000 1.933 32 A HA -0.250 4.072 4.320 0.004 0.000 0.218 32 A C 2.332 179.924 177.584 0.014 0.000 1.175 32 A CA 1.949 54.057 52.037 0.118 0.000 0.628 32 A CB -0.643 18.415 19.000 0.096 0.000 0.814 32 A HN 0.470 nan 8.150 nan 0.000 0.444 33 K N -0.723 119.634 120.400 -0.072 0.000 2.002 33 K HA -0.173 4.150 4.320 0.004 0.000 0.209 33 K C 1.516 177.788 176.600 -0.546 0.000 1.048 33 K CA 1.936 57.865 56.287 -0.596 0.000 0.930 33 K CB -0.589 31.599 32.500 -0.519 0.000 0.714 33 K HN 0.647 nan 8.250 nan 0.000 0.438 34 W N 0.857 122.104 121.300 -0.088 0.000 2.678 34 W HA 0.065 4.726 4.660 0.002 0.000 0.256 34 W C 1.914 178.424 176.519 -0.015 0.000 1.280 34 W CA 0.080 57.398 57.345 -0.045 0.000 1.345 34 W CB 0.333 29.777 29.460 -0.026 0.000 1.118 34 W HN 0.102 nan 8.180 nan 0.000 0.629 35 E N -0.570 119.721 120.200 0.153 0.000 2.140 35 E HA -0.058 4.294 4.350 0.004 0.000 0.191 35 E C 1.838 178.481 176.600 0.073 0.000 0.973 35 E CA 1.550 58.031 56.400 0.134 0.000 0.829 35 E CB -0.105 29.668 29.700 0.121 0.000 0.781 35 E HN 0.303 nan 8.360 nan 0.000 0.466 36 S N -2.444 113.253 115.700 -0.005 0.000 2.820 36 S HA 0.296 4.769 4.470 0.004 0.000 0.265 36 S C 1.276 175.821 174.600 -0.090 0.000 1.043 36 S CA 0.437 58.623 58.200 -0.023 0.000 1.245 36 S CB 0.817 64.011 63.200 -0.010 0.000 1.187 36 S HN 0.203 nan 8.310 nan 0.000 0.673 37 G N 1.515 110.176 108.800 -0.233 0.000 2.198 37 G HA2 -0.332 3.631 3.960 0.004 0.000 0.260 37 G HA3 -0.332 3.631 3.960 0.004 0.000 0.260 37 G C 0.308 175.048 174.900 -0.266 0.000 1.025 37 G CA 0.166 45.036 45.100 -0.383 0.000 0.769 37 G HN 1.077 nan 8.290 nan 0.000 0.507 38 Y N -3.074 117.182 120.300 -0.072 0.000 4.272 38 Y HA -0.256 4.298 4.550 0.006 0.000 0.232 38 Y C 1.022 176.946 175.900 0.040 0.000 1.149 38 Y CA 0.360 58.434 58.100 -0.042 0.000 1.961 38 Y CB -1.703 36.771 38.460 0.024 0.000 1.611 38 Y HN 0.568 nan 8.280 nan 0.000 0.682 39 N N 1.423 120.194 118.700 0.119 0.000 2.457 39 N HA 0.173 4.916 4.740 0.004 0.000 0.250 39 N C 0.869 176.422 175.510 0.072 0.000 0.982 39 N CA 0.382 53.488 53.050 0.094 0.000 0.941 39 N CB 1.224 39.738 38.487 0.045 0.000 1.120 39 N HN 0.222 nan 8.380 nan 0.000 0.505 40 T N 1.050 115.665 114.554 0.101 0.000 3.007 40 T HA -0.012 4.341 4.350 0.004 0.000 0.270 40 T C 1.194 175.939 174.700 0.076 0.000 1.107 40 T CA 0.948 63.095 62.100 0.078 0.000 1.118 40 T CB -0.034 68.903 68.868 0.114 0.000 0.889 40 T HN 0.472 nan 8.240 nan 0.000 0.506 41 R N 0.929 121.470 120.500 0.068 0.000 2.334 41 R HA 0.504 4.846 4.340 0.004 0.000 0.216 41 R C 0.932 177.275 176.300 0.071 0.000 0.905 41 R CA 0.041 56.185 56.100 0.072 0.000 1.064 41 R CB 0.106 30.437 30.300 0.052 0.000 1.046 41 R HN 0.438 nan 8.270 nan 0.000 0.508 42 A N 1.875 124.732 122.820 0.062 0.000 2.540 42 A HA 0.165 4.487 4.320 0.004 0.000 0.239 42 A C 0.371 177.984 177.584 0.050 0.000 1.061 42 A CA 0.485 52.552 52.037 0.050 0.000 0.758 42 A CB 0.119 19.145 19.000 0.043 0.000 0.991 42 A HN 0.275 nan 8.150 nan 0.000 0.502 43 T N -0.104 114.461 114.554 0.018 0.000 2.933 43 T HA 0.587 4.939 4.350 0.004 0.000 0.305 43 T C -0.948 173.736 174.700 -0.028 0.000 1.092 43 T CA -0.856 61.213 62.100 -0.051 0.000 1.008 43 T CB 1.474 70.294 68.868 -0.080 0.000 1.102 43 T HN 0.662 nan 8.240 nan 0.000 0.469 44 N N 1.193 119.864 118.700 -0.048 0.000 2.504 44 N HA 0.348 5.091 4.740 0.004 0.000 0.280 44 N C -1.724 173.801 175.510 0.026 0.000 1.052 44 N CA -0.713 52.345 53.050 0.013 0.000 0.887 44 N CB 1.216 39.724 38.487 0.034 0.000 1.323 44 N HN 0.804 nan 8.380 nan 0.000 0.509 45 Y N 3.156 123.421 120.300 -0.058 0.000 2.316 45 Y HA 0.407 4.959 4.550 0.003 0.000 0.331 45 Y C -0.462 175.430 175.900 -0.014 0.000 1.083 45 Y CA -0.431 57.640 58.100 -0.048 0.000 1.206 45 Y CB 0.709 39.148 38.460 -0.036 0.000 1.195 45 Y HN 0.465 nan 8.280 nan 0.000 0.497 46 N N 5.754 124.032 118.700 -0.703 0.000 2.609 46 N HA 0.214 4.957 4.740 0.004 0.000 0.234 46 N C 0.259 175.259 175.510 -0.850 0.000 1.001 46 N CA 0.191 52.920 53.050 -0.534 0.000 0.926 46 N CB 1.775 40.102 38.487 -0.267 0.000 1.130 46 N HN 0.882 nan 8.380 nan 0.000 0.510 47 A N 2.041 124.476 122.820 -0.641 0.000 2.019 47 A HA -0.055 4.268 4.320 0.004 0.000 0.219 47 A C 2.056 179.531 177.584 -0.183 0.000 1.164 47 A CA 1.800 53.619 52.037 -0.364 0.000 0.644 47 A CB -0.541 18.439 19.000 -0.034 0.000 0.805 47 A HN 0.620 nan 8.150 nan 0.000 0.449 48 G N 0.494 109.199 108.800 -0.159 0.000 2.418 48 G HA2 -0.226 3.737 3.960 0.004 0.000 0.217 48 G HA3 -0.226 3.737 3.960 0.004 0.000 0.217 48 G C 1.051 175.903 174.900 -0.080 0.000 1.158 48 G CA 1.431 46.479 45.100 -0.086 0.000 0.771 48 G HN 0.701 nan 8.290 nan 0.000 0.545 49 D N -1.654 118.676 120.400 -0.116 0.000 2.513 49 D HA 0.065 4.708 4.640 0.004 0.000 0.222 49 D C 0.883 177.131 176.300 -0.087 0.000 1.210 49 D CA -0.556 53.393 54.000 -0.085 0.000 0.825 49 D CB -0.299 40.459 40.800 -0.071 0.000 1.037 49 D HN 0.258 nan 8.370 nan 0.000 0.506 50 R N 0.022 120.446 120.500 -0.127 0.000 3.641 50 R HA -0.148 4.195 4.340 0.004 0.000 0.286 50 R C -0.195 176.131 176.300 0.044 0.000 1.153 50 R CA 0.996 57.092 56.100 -0.007 0.000 0.775 50 R CB -2.663 27.695 30.300 0.097 0.000 1.215 50 R HN 0.522 nan 8.270 nan 0.000 0.474 51 S N -1.495 114.154 115.700 -0.085 0.000 2.704 51 S HA 0.764 5.237 4.470 0.004 0.000 0.305 51 S C 0.017 174.632 174.600 0.025 0.000 1.107 51 S CA -0.641 57.562 58.200 0.005 0.000 0.993 51 S CB 2.871 66.047 63.200 -0.041 0.000 1.110 51 S HN 0.084 nan 8.310 nan 0.000 0.534 52 T N 1.523 116.127 114.554 0.083 0.000 2.916 52 T HA 0.477 4.830 4.350 0.004 0.000 0.298 52 T C -1.803 172.834 174.700 -0.104 0.000 1.031 52 T CA -0.695 61.375 62.100 -0.050 0.000 0.993 52 T CB 1.403 70.139 68.868 -0.220 0.000 1.045 52 T HN 0.618 nan 8.240 nan 0.000 0.454 53 D N 1.973 122.307 120.400 -0.111 0.000 2.249 53 D HA 0.349 4.992 4.640 0.004 0.000 0.246 53 D C -0.823 175.421 176.300 -0.093 0.000 1.114 53 D CA 0.084 54.110 54.000 0.043 0.000 0.854 53 D CB 0.819 41.686 40.800 0.112 0.000 1.132 53 D HN 0.419 nan 8.370 nan 0.000 0.461 54 Y N 0.611 121.023 120.300 0.186 0.000 2.393 54 Y HA 0.497 5.051 4.550 0.006 0.000 0.341 54 Y C 1.259 177.245 175.900 0.144 0.000 0.988 54 Y CA -0.302 57.889 58.100 0.151 0.000 1.078 54 Y CB 2.009 40.553 38.460 0.140 0.000 1.203 54 Y HN 0.637 nan 8.280 nan 0.000 0.453 55 G N 2.091 111.043 108.800 0.253 0.000 2.693 55 G HA2 -0.312 3.651 3.960 0.004 0.000 0.226 55 G HA3 -0.312 3.651 3.960 0.004 0.000 0.226 55 G C 0.667 175.601 174.900 0.055 0.000 1.354 55 G CA -0.011 45.177 45.100 0.145 0.000 0.873 55 G HN 0.846 nan 8.290 nan 0.000 0.562 56 I N -0.494 120.026 120.570 -0.084 0.000 2.423 56 I HA 0.027 4.199 4.170 0.004 0.000 0.254 56 I C 1.926 177.831 176.117 -0.352 0.000 1.151 56 I CA 1.701 62.834 61.300 -0.278 0.000 1.421 56 I CB -0.145 37.555 38.000 -0.500 0.000 1.079 56 I HN 0.394 nan 8.210 nan 0.000 0.431 57 F N 0.755 120.729 119.950 0.040 0.000 2.653 57 F HA 0.425 4.955 4.527 0.005 0.000 0.304 57 F C 1.317 177.223 175.800 0.177 0.000 1.092 57 F CA 0.083 58.080 58.000 -0.005 0.000 1.279 57 F CB 0.068 39.054 39.000 -0.024 0.000 1.044 57 F HN 0.035 nan 8.300 nan 0.000 0.564 58 A N 1.624 124.637 122.820 0.321 0.000 2.466 58 A HA -0.263 4.059 4.320 0.004 0.000 0.295 58 A C 0.174 178.037 177.584 0.465 0.000 1.465 58 A CA 0.281 52.518 52.037 0.334 0.000 0.744 58 A CB -2.551 16.619 19.000 0.284 0.000 1.098 58 A HN 0.456 nan 8.150 nan 0.000 0.402 59 I N 1.299 122.152 120.570 0.472 0.000 2.471 59 I HA 0.065 4.237 4.170 0.004 0.000 0.286 59 I C 1.005 177.410 176.117 0.480 0.000 1.079 59 I CA -0.101 61.472 61.300 0.455 0.000 1.398 59 I CB 0.680 38.907 38.000 0.377 0.000 1.403 59 I HN 0.629 nan 8.210 nan 0.000 0.530 60 N N 4.026 123.042 118.700 0.526 0.000 2.514 60 N HA 0.012 4.755 4.740 0.004 0.000 0.277 60 N C 1.045 176.815 175.510 0.432 0.000 1.126 60 N CA -0.073 53.255 53.050 0.465 0.000 0.978 60 N CB 1.360 40.101 38.487 0.423 0.000 1.106 60 N HN 0.697 nan 8.380 nan 0.000 0.461 61 S N 3.366 119.260 115.700 0.324 0.000 2.474 61 S HA -0.122 4.351 4.470 0.004 0.000 0.235 61 S C 1.740 176.334 174.600 -0.010 0.000 0.997 61 S CA 0.455 58.787 58.200 0.220 0.000 0.949 61 S CB -0.043 63.345 63.200 0.314 0.000 0.766 61 S HN 0.720 nan 8.310 nan 0.000 0.517 62 R N 0.144 120.535 120.500 -0.180 0.000 2.115 62 R HA -0.061 4.282 4.340 0.004 0.000 0.230 62 R C 1.032 176.879 176.300 -0.756 0.000 1.111 62 R CA 1.688 57.444 56.100 -0.574 0.000 0.976 62 R CB -0.148 29.565 30.300 -0.978 0.000 0.870 62 R HN 0.661 nan 8.270 nan 0.000 0.445 63 Y N -4.063 116.047 120.300 -0.316 0.000 2.572 63 Y HA 0.199 4.751 4.550 0.004 0.000 0.274 63 Y C 1.149 176.581 175.900 -0.779 0.000 1.135 63 Y CA -0.688 56.998 58.100 -0.689 0.000 1.230 63 Y CB -0.092 37.658 38.460 -1.183 0.000 1.293 63 Y HN -0.013 nan 8.280 nan 0.000 0.501 64 W N 0.393 121.782 121.300 0.148 0.000 2.683 64 W HA 0.311 4.973 4.660 0.004 0.000 0.267 64 W C 0.501 177.031 176.519 0.017 0.000 1.243 64 W CA 0.006 57.393 57.345 0.071 0.000 1.380 64 W CB 0.315 29.834 29.460 0.099 0.000 1.063 64 W HN 0.026 nan 8.180 nan 0.000 0.599 65 c N -0.580 118.138 118.600 0.198 0.000 3.080 65 c HA 0.669 5.242 4.570 0.004 0.000 0.307 65 c C -0.637 173.459 174.090 0.010 0.000 1.311 65 c CA -1.363 55.014 56.329 0.080 0.000 1.533 65 c CB 0.988 43.534 42.510 0.060 0.000 1.970 65 c HN 0.161 nan 8.230 nan 0.000 0.467 66 N N 0.863 119.545 118.700 -0.030 0.000 2.419 66 N HA 0.495 5.238 4.740 0.004 0.000 0.277 66 N C 0.020 175.499 175.510 -0.051 0.000 1.006 66 N CA -0.093 52.937 53.050 -0.034 0.000 0.923 66 N CB 1.090 39.559 38.487 -0.030 0.000 1.140 66 N HN 0.859 nan 8.380 nan 0.000 0.488 67 D N 2.009 122.400 120.400 -0.014 0.000 2.503 67 D HA 0.195 4.838 4.640 0.004 0.000 0.218 67 D C 1.161 177.477 176.300 0.027 0.000 1.183 67 D CA 0.207 54.208 54.000 0.001 0.000 0.827 67 D CB -0.370 40.485 40.800 0.092 0.000 1.034 67 D HN 0.694 nan 8.370 nan 0.000 0.510 68 G N 2.060 110.869 108.800 0.014 0.000 2.270 68 G HA2 -0.432 3.531 3.960 0.004 0.000 0.268 68 G HA3 -0.432 3.531 3.960 0.004 0.000 0.268 68 G C 0.910 175.823 174.900 0.022 0.000 0.982 68 G CA 1.028 46.135 45.100 0.013 0.000 0.628 68 G HN 0.637 nan 8.290 nan 0.000 0.544 69 K N -0.440 119.985 120.400 0.042 0.000 2.438 69 K HA 0.410 4.733 4.320 0.004 0.000 0.205 69 K C -0.030 176.605 176.600 0.058 0.000 1.033 69 K CA 0.225 56.539 56.287 0.046 0.000 1.089 69 K CB 0.544 33.075 32.500 0.052 0.000 0.857 69 K HN 0.160 nan 8.250 nan 0.000 0.522 70 T N 3.825 118.407 114.554 0.046 0.000 2.743 70 T HA 0.290 4.642 4.350 0.004 0.000 0.292 70 T C -2.647 172.045 174.700 -0.014 0.000 0.972 70 T CA -1.625 60.492 62.100 0.029 0.000 0.967 70 T CB 1.355 70.234 68.868 0.018 0.000 0.926 70 T HN 0.014 nan 8.240 nan 0.000 0.459 71 P HA 0.152 nan 4.420 nan 0.000 0.261 71 P C 1.070 178.334 177.300 -0.060 0.000 1.183 71 P CA 0.655 63.737 63.100 -0.029 0.000 0.761 71 P CB 0.127 31.815 31.700 -0.020 0.000 0.785 72 G N 2.529 111.297 108.800 -0.054 0.000 2.296 72 G HA2 -0.193 3.769 3.960 0.004 0.000 0.282 72 G HA3 -0.193 3.769 3.960 0.004 0.000 0.282 72 G C 0.552 175.387 174.900 -0.108 0.000 1.014 72 G CA 0.152 45.211 45.100 -0.069 0.000 0.812 72 G HN 0.850 nan 8.290 nan 0.000 0.508 73 A N -1.310 121.439 122.820 -0.120 0.000 2.313 73 A HA 0.832 5.155 4.320 0.004 0.000 0.261 73 A C 0.909 178.405 177.584 -0.148 0.000 1.090 73 A CA 0.349 52.280 52.037 -0.175 0.000 0.807 73 A CB 0.932 19.843 19.000 -0.148 0.000 1.055 73 A HN 1.814 nan 8.150 nan 0.000 0.492 74 V N -1.334 118.467 119.914 -0.188 0.000 3.229 74 V HA 0.792 4.914 4.120 0.004 0.000 0.310 74 V C -0.269 175.721 176.094 -0.173 0.000 1.206 74 V CA -0.750 61.454 62.300 -0.161 0.000 1.051 74 V CB 1.945 33.672 31.823 -0.159 0.000 1.183 74 V HN 0.859 nan 8.190 nan 0.000 0.466 75 N N -0.367 118.213 118.700 -0.201 0.000 2.726 75 N HA 0.510 5.253 4.740 0.004 0.000 0.253 75 N C 0.406 175.690 175.510 -0.378 0.000 1.530 75 N CA 0.250 53.173 53.050 -0.211 0.000 0.772 75 N CB 0.998 39.380 38.487 -0.175 0.000 1.220 75 N HN 1.019 nan 8.380 nan 0.000 0.508 76 A N 0.132 122.812 122.820 -0.235 0.000 2.019 76 A HA -0.086 4.236 4.320 0.004 0.000 0.219 76 A C 1.803 179.418 177.584 0.050 0.000 1.164 76 A CA 1.249 53.210 52.037 -0.127 0.000 0.644 76 A CB -0.444 18.514 19.000 -0.070 0.000 0.805 76 A HN 0.645 nan 8.150 nan 0.000 0.449 77 c N -1.915 116.778 118.600 0.155 0.000 2.618 77 c HA 0.241 4.814 4.570 0.004 0.000 0.264 77 c C 0.558 174.763 174.090 0.192 0.000 1.334 77 c CA 0.011 56.467 56.329 0.213 0.000 1.731 77 c CB -1.904 40.737 42.510 0.219 0.000 1.852 77 c HN 0.791 nan 8.230 nan 0.000 0.566 78 H N -0.557 118.572 119.070 0.098 0.000 2.672 78 H HA -0.132 4.427 4.556 0.005 0.000 0.325 78 H C -0.501 174.855 175.328 0.046 0.000 1.158 78 H CA 0.570 56.652 56.048 0.057 0.000 1.134 78 H CB -1.630 28.159 29.762 0.046 0.000 1.553 78 H HN 0.470 nan 8.280 nan 0.000 0.419 79 L N -0.384 120.889 121.223 0.084 0.000 2.424 79 L HA 0.457 4.800 4.340 0.004 0.000 0.258 79 L C 0.278 177.153 176.870 0.009 0.000 0.995 79 L CA -0.997 53.876 54.840 0.055 0.000 0.821 79 L CB 2.199 44.292 42.059 0.057 0.000 1.383 79 L HN 0.250 nan 8.230 nan 0.000 0.410 80 S N -0.408 115.285 115.700 -0.011 0.000 2.565 80 S HA 0.084 4.557 4.470 0.004 0.000 0.276 80 S C 1.064 175.596 174.600 -0.113 0.000 1.326 80 S CA -0.648 57.520 58.200 -0.053 0.000 1.045 80 S CB 1.005 64.180 63.200 -0.042 0.000 0.918 80 S HN 0.710 nan 8.310 nan 0.000 0.505 81 c N 3.511 121.972 118.600 -0.232 0.000 2.422 81 c HA -0.021 4.552 4.570 0.004 0.000 0.286 81 c C 3.001 176.842 174.090 -0.414 0.000 1.412 81 c CA 1.000 57.033 56.329 -0.494 0.000 1.786 81 c CB -1.944 39.878 42.510 -1.148 0.000 1.835 81 c HN 0.996 nan 8.230 nan 0.000 0.533 82 S N 1.040 116.604 115.700 -0.226 0.000 2.399 82 S HA -0.117 4.355 4.470 0.004 0.000 0.231 82 S C 2.019 176.592 174.600 -0.046 0.000 1.022 82 S CA 1.416 59.556 58.200 -0.100 0.000 0.983 82 S CB -0.234 62.936 63.200 -0.050 0.000 0.803 82 S HN 0.646 nan 8.310 nan 0.000 0.480 83 A N 0.942 123.736 122.820 -0.043 0.000 2.070 83 A HA 0.137 4.459 4.320 0.004 0.000 0.220 83 A C 1.858 179.452 177.584 0.018 0.000 1.159 83 A CA 0.987 53.022 52.037 -0.004 0.000 0.656 83 A CB -0.520 18.483 19.000 0.005 0.000 0.800 83 A HN 0.612 nan 8.150 nan 0.000 0.453 84 L N -0.977 120.254 121.223 0.013 0.000 2.612 84 L HA 0.191 4.534 4.340 0.004 0.000 0.230 84 L C 0.894 177.825 176.870 0.103 0.000 1.140 84 L CA 0.069 54.954 54.840 0.075 0.000 0.896 84 L CB -0.043 42.090 42.059 0.124 0.000 1.065 84 L HN 0.310 nan 8.230 nan 0.000 0.447 85 L N -0.763 120.506 121.223 0.077 0.000 2.959 85 L HA 0.229 4.572 4.340 0.004 0.000 0.259 85 L C 0.411 177.318 176.870 0.062 0.000 1.185 85 L CA -0.113 54.784 54.840 0.095 0.000 0.998 85 L CB 0.304 42.434 42.059 0.118 0.000 1.337 85 L HN 0.278 nan 8.230 nan 0.000 0.555 86 Q N -0.022 119.808 119.800 0.049 0.000 2.312 86 Q HA 0.058 4.401 4.340 0.004 0.000 0.236 86 Q C 0.143 176.171 176.000 0.047 0.000 0.965 86 Q CA -0.512 55.313 55.803 0.038 0.000 0.894 86 Q CB 1.458 30.214 28.738 0.031 0.000 1.225 86 Q HN 0.009 nan 8.270 nan 0.000 0.478 87 D N 0.344 120.760 120.400 0.028 0.000 2.178 87 D HA -0.115 4.528 4.640 0.004 0.000 0.202 87 D C 0.207 176.548 176.300 0.069 0.000 0.974 87 D CA 0.976 54.987 54.000 0.017 0.000 0.841 87 D CB 0.059 40.834 40.800 -0.041 0.000 0.953 87 D HN 0.374 nan 8.370 nan 0.000 0.478 88 N N 1.246 119.978 118.700 0.053 0.000 2.411 88 N HA 0.009 4.752 4.740 0.004 0.000 0.259 88 N C 0.850 176.401 175.510 0.070 0.000 1.103 88 N CA -0.091 53.001 53.050 0.069 0.000 0.954 88 N CB 0.778 39.285 38.487 0.034 0.000 1.085 88 N HN 0.135 nan 8.380 nan 0.000 0.485 89 I N 1.507 122.127 120.570 0.082 0.000 3.749 89 I HA 0.184 4.357 4.170 0.004 0.000 0.314 89 I C 1.519 177.631 176.117 -0.010 0.000 1.267 89 I CA -0.291 61.017 61.300 0.013 0.000 1.169 89 I CB 0.002 37.952 38.000 -0.083 0.000 1.009 89 I HN 0.333 nan 8.210 nan 0.000 0.444 90 A N 1.979 124.797 122.820 -0.003 0.000 1.883 90 A HA -0.218 4.105 4.320 0.004 0.000 0.217 90 A C 1.933 179.505 177.584 -0.019 0.000 1.186 90 A CA 2.266 54.289 52.037 -0.022 0.000 0.624 90 A CB -0.593 18.399 19.000 -0.014 0.000 0.822 90 A HN 0.496 nan 8.150 nan 0.000 0.444 91 D N -0.142 120.261 120.400 0.004 0.000 2.144 91 D HA -0.011 4.631 4.640 0.004 0.000 0.200 91 D C 2.224 178.543 176.300 0.032 0.000 0.978 91 D CA 1.425 55.435 54.000 0.015 0.000 0.833 91 D CB -0.438 40.377 40.800 0.025 0.000 0.961 91 D HN 0.433 nan 8.370 nan 0.000 0.470 92 A N 0.637 123.489 122.820 0.053 0.000 1.933 92 A HA -0.117 4.205 4.320 0.004 0.000 0.218 92 A C 2.517 180.184 177.584 0.138 0.000 1.175 92 A CA 0.998 53.110 52.037 0.126 0.000 0.628 92 A CB -0.665 18.406 19.000 0.118 0.000 0.814 92 A HN 0.138 nan 8.150 nan 0.000 0.444 93 V N -0.230 119.711 119.914 0.045 0.000 2.358 93 V HA -0.223 3.900 4.120 0.004 0.000 0.246 93 V C 3.049 179.006 176.094 -0.227 0.000 1.047 93 V CA 1.824 64.054 62.300 -0.117 0.000 1.035 93 V CB -1.071 30.648 31.823 -0.172 0.000 0.658 93 V HN 0.615 nan 8.190 nan 0.000 0.452 94 A N -1.229 121.511 122.820 -0.134 0.000 1.902 94 A HA -0.299 4.024 4.320 0.004 0.000 0.217 94 A C 2.415 179.941 177.584 -0.097 0.000 1.181 94 A CA 2.180 54.143 52.037 -0.124 0.000 0.623 94 A CB -1.187 17.784 19.000 -0.049 0.000 0.818 94 A HN 0.602 nan 8.150 nan 0.000 0.443 95 c N -0.879 117.697 118.600 -0.040 0.000 2.446 95 c HA 0.162 4.734 4.570 0.004 0.000 0.277 95 c C 3.188 177.210 174.090 -0.114 0.000 1.275 95 c CA 1.054 57.374 56.329 -0.016 0.000 1.727 95 c CB -1.303 41.245 42.510 0.063 0.000 2.010 95 c HN 0.676 nan 8.230 nan 0.000 0.486 96 A N 0.237 122.972 122.820 -0.141 0.000 1.933 96 A HA -0.191 4.132 4.320 0.004 0.000 0.218 96 A C 2.197 179.697 177.584 -0.141 0.000 1.175 96 A CA 1.851 53.783 52.037 -0.174 0.000 0.628 96 A CB -0.563 18.017 19.000 -0.699 0.000 0.814 96 A HN 0.765 nan 8.150 nan 0.000 0.444 97 K N -0.960 119.256 120.400 -0.308 0.000 2.057 97 K HA -0.165 4.157 4.320 0.004 0.000 0.207 97 K C 2.324 178.924 176.600 0.000 0.000 1.049 97 K CA 1.471 57.571 56.287 -0.312 0.000 0.931 97 K CB -0.139 31.916 32.500 -0.741 0.000 0.714 97 K HN 0.339 nan 8.250 nan 0.000 0.440 98 R N 1.395 121.866 120.500 -0.049 0.000 2.081 98 R HA -0.103 4.240 4.340 0.004 0.000 0.235 98 R C 1.848 178.102 176.300 -0.077 0.000 1.131 98 R CA 1.383 57.495 56.100 0.021 0.000 0.960 98 R CB -0.815 29.529 30.300 0.073 0.000 0.856 98 R HN -0.028 nan 8.270 nan 0.000 0.436 99 V N 0.673 120.360 119.914 -0.378 0.000 2.287 99 V HA -0.238 3.885 4.120 0.004 0.000 0.248 99 V C 2.264 178.173 176.094 -0.309 0.000 1.053 99 V CA 1.908 63.740 62.300 -0.779 0.000 1.027 99 V CB -0.661 30.463 31.823 -1.165 0.000 0.646 99 V HN 0.461 nan 8.190 nan 0.000 0.447 100 V N -1.543 118.330 119.914 -0.069 0.000 3.305 100 V HA -0.016 4.106 4.120 0.004 0.000 0.269 100 V C 2.136 178.265 176.094 0.057 0.000 1.157 100 V CA 1.207 63.526 62.300 0.032 0.000 1.157 100 V CB -1.016 30.919 31.823 0.186 0.000 0.772 100 V HN 0.424 nan 8.190 nan 0.000 0.498 101 R N 0.409 120.962 120.500 0.089 0.000 2.276 101 R HA 0.081 4.424 4.340 0.004 0.000 0.203 101 R C 0.304 176.630 176.300 0.042 0.000 1.017 101 R CA 0.452 56.599 56.100 0.078 0.000 1.010 101 R CB -0.145 30.224 30.300 0.116 0.000 0.900 101 R HN 0.545 nan 8.270 nan 0.000 0.469 102 D N -0.082 120.340 120.400 0.036 0.000 2.377 102 D HA 0.068 4.711 4.640 0.004 0.000 0.245 102 D C -1.415 174.879 176.300 -0.010 0.000 1.196 102 D CA -1.898 52.122 54.000 0.033 0.000 0.962 102 D CB 0.437 41.281 40.800 0.073 0.000 1.127 102 D HN -0.247 nan 8.370 nan 0.000 0.471 103 P HA -0.186 nan 4.420 nan 0.000 0.216 103 P C 0.957 178.229 177.300 -0.046 0.000 1.157 103 P CA 1.619 64.702 63.100 -0.028 0.000 0.880 103 P CB 0.210 31.896 31.700 -0.023 0.000 0.791 104 Q N -1.323 118.441 119.800 -0.059 0.000 2.291 104 Q HA 0.058 4.401 4.340 0.004 0.000 0.205 104 Q C 1.430 177.359 176.000 -0.119 0.000 0.970 104 Q CA 0.714 56.470 55.803 -0.078 0.000 0.876 104 Q CB -0.474 28.213 28.738 -0.085 0.000 0.935 104 Q HN 0.253 nan 8.270 nan 0.000 0.455 105 G N 1.400 110.126 108.800 -0.123 0.000 2.566 105 G HA2 -0.374 3.589 3.960 0.004 0.000 0.280 105 G HA3 -0.374 3.589 3.960 0.004 0.000 0.280 105 G C 0.505 175.267 174.900 -0.229 0.000 1.225 105 G CA 0.112 45.115 45.100 -0.161 0.000 0.966 105 G HN 0.323 nan 8.290 nan 0.000 0.560 106 I N 1.667 121.992 120.570 -0.408 0.000 2.530 106 I HA -0.037 4.135 4.170 0.004 0.000 0.257 106 I C 2.631 178.473 176.117 -0.459 0.000 1.179 106 I CA 1.941 62.874 61.300 -0.610 0.000 1.440 106 I CB -0.299 36.910 38.000 -1.319 0.000 1.087 106 I HN 0.495 nan 8.210 nan 0.000 0.440 107 R N 0.116 120.412 120.500 -0.340 0.000 2.328 107 R HA -0.008 4.335 4.340 0.004 0.000 0.207 107 R C 2.246 178.554 176.300 0.012 0.000 1.056 107 R CA 0.764 56.841 56.100 -0.038 0.000 1.016 107 R CB -0.433 29.874 30.300 0.011 0.000 0.872 107 R HN 0.448 nan 8.270 nan 0.000 0.471 108 A N 0.758 123.512 122.820 -0.110 0.000 1.986 108 A HA -0.146 4.176 4.320 0.004 0.000 0.220 108 A C 0.393 177.858 177.584 -0.199 0.000 1.171 108 A CA 0.754 52.639 52.037 -0.252 0.000 0.640 108 A CB -0.228 18.427 19.000 -0.574 0.000 0.811 108 A HN 0.305 nan 8.150 nan 0.000 0.451 109 W N 0.118 121.419 121.300 0.003 0.000 2.332 109 W HA 0.377 5.039 4.660 0.004 0.000 0.306 109 W C 0.706 177.308 176.519 0.139 0.000 1.149 109 W CA -0.782 56.613 57.345 0.084 0.000 1.271 109 W CB 1.063 30.587 29.460 0.108 0.000 1.243 109 W HN -0.002 nan 8.180 nan 0.000 0.459 110 V N 3.816 123.904 119.914 0.289 0.000 2.469 110 V HA -0.332 3.790 4.120 0.004 0.000 0.251 110 V C 2.315 178.533 176.094 0.207 0.000 1.064 110 V CA 2.496 64.920 62.300 0.206 0.000 1.066 110 V CB -1.024 30.878 31.823 0.131 0.000 0.667 110 V HN 0.727 nan 8.190 nan 0.000 0.461 111 A N -0.974 121.997 122.820 0.252 0.000 1.978 111 A HA -0.287 4.036 4.320 0.004 0.000 0.220 111 A C 1.940 179.609 177.584 0.143 0.000 1.170 111 A CA 1.909 54.049 52.037 0.171 0.000 0.636 111 A CB -0.847 18.285 19.000 0.221 0.000 0.810 111 A HN 0.763 nan 8.150 nan 0.000 0.448 112 W N 0.607 121.954 121.300 0.078 0.000 2.381 112 W HA -0.152 4.511 4.660 0.005 0.000 0.301 112 W C 2.263 178.768 176.519 -0.022 0.000 1.205 112 W CA 1.824 59.177 57.345 0.012 0.000 1.285 112 W CB -0.087 29.391 29.460 0.029 0.000 1.133 112 W HN 0.255 nan 8.180 nan 0.000 0.521 113 R N 0.178 120.796 120.500 0.197 0.000 2.081 113 R HA -0.175 4.168 4.340 0.004 0.000 0.235 113 R C 1.966 178.159 176.300 -0.178 0.000 1.131 113 R CA 1.932 58.031 56.100 -0.001 0.000 0.960 113 R CB -0.719 29.660 30.300 0.132 0.000 0.856 113 R HN 0.180 nan 8.270 nan 0.000 0.436 114 N N 0.162 118.782 118.700 -0.134 0.000 2.106 114 N HA -0.097 4.646 4.740 0.004 0.000 0.188 114 N C 1.287 176.598 175.510 -0.331 0.000 1.029 114 N CA 1.191 54.124 53.050 -0.196 0.000 0.848 114 N CB 0.024 38.417 38.487 -0.157 0.000 1.007 114 N HN 0.184 nan 8.380 nan 0.000 0.423 115 R N -0.902 119.341 120.500 -0.428 0.000 2.404 115 R HA 0.350 4.693 4.340 0.004 0.000 0.237 115 R C 0.885 176.895 176.300 -0.484 0.000 0.907 115 R CA 0.118 55.852 56.100 -0.611 0.000 1.063 115 R CB -0.151 29.428 30.300 -1.202 0.000 1.134 115 R HN 0.267 nan 8.270 nan 0.000 0.529 116 c N -0.165 118.070 118.600 -0.609 0.000 3.276 116 c HA 0.192 4.765 4.570 0.004 0.000 0.512 116 c C 1.149 174.676 174.090 -0.938 0.000 1.376 116 c CA -0.441 55.456 56.329 -0.720 0.000 2.319 116 c CB 0.222 42.188 42.510 -0.907 0.000 3.330 116 c HN 0.394 nan 8.230 nan 0.000 0.596 117 Q N 2.240 121.236 119.800 -1.340 0.000 2.286 117 Q HA 0.040 4.383 4.340 0.004 0.000 0.290 117 Q C -0.079 175.646 176.000 -0.458 0.000 1.049 117 Q CA 0.895 56.045 55.803 -1.088 0.000 0.923 117 Q CB -0.098 28.127 28.738 -0.854 0.000 1.183 117 Q HN 0.666 nan 8.270 nan 0.000 0.383 118 N N 1.803 120.344 118.700 -0.265 0.000 2.708 118 N HA -0.224 4.519 4.740 0.004 0.000 0.249 118 N C -1.103 174.333 175.510 -0.125 0.000 1.097 118 N CA 0.469 53.438 53.050 -0.135 0.000 0.710 118 N CB -0.340 38.085 38.487 -0.103 0.000 1.032 118 N HN 0.516 nan 8.380 nan 0.000 0.551 119 R N 0.439 120.855 120.500 -0.140 0.000 2.873 119 R HA 0.291 4.633 4.340 0.004 0.000 0.264 119 R C -0.508 175.782 176.300 -0.018 0.000 1.026 119 R CA -0.740 55.310 56.100 -0.083 0.000 1.002 119 R CB 0.712 30.950 30.300 -0.102 0.000 1.174 119 R HN 0.033 nan 8.270 nan 0.000 0.488 120 D N 2.110 122.520 120.400 0.018 0.000 2.393 120 D HA 0.067 4.710 4.640 0.004 0.000 0.232 120 D C 0.708 177.072 176.300 0.108 0.000 1.192 120 D CA -0.154 53.874 54.000 0.047 0.000 0.882 120 D CB 0.863 41.682 40.800 0.032 0.000 1.038 120 D HN 0.341 nan 8.370 nan 0.000 0.499 121 V N 2.017 122.020 119.914 0.148 0.000 3.342 121 V HA 0.243 4.365 4.120 0.004 0.000 0.322 121 V C 1.858 178.124 176.094 0.286 0.000 1.370 121 V CA -0.204 62.280 62.300 0.306 0.000 1.170 121 V CB -0.393 31.596 31.823 0.277 0.000 1.101 121 V HN 0.280 nan 8.190 nan 0.000 0.442 122 R N 1.890 122.479 120.500 0.149 0.000 2.105 122 R HA -0.212 4.131 4.340 0.004 0.000 0.239 122 R C 2.422 178.772 176.300 0.084 0.000 1.135 122 R CA 2.281 58.445 56.100 0.107 0.000 0.967 122 R CB -0.438 29.898 30.300 0.061 0.000 0.861 122 R HN 0.871 nan 8.270 nan 0.000 0.442 123 Q N -0.345 119.463 119.800 0.013 0.000 2.308 123 Q HA -0.224 4.119 4.340 0.004 0.000 0.209 123 Q C 1.134 177.050 176.000 -0.140 0.000 0.985 123 Q CA 1.645 57.386 55.803 -0.104 0.000 0.881 123 Q CB -0.434 28.172 28.738 -0.220 0.000 0.917 123 Q HN 0.458 nan 8.270 nan 0.000 0.443 124 Y N 1.111 121.460 120.300 0.082 0.000 2.373 124 Y HA -0.071 4.481 4.550 0.003 0.000 0.293 124 Y C 2.201 178.143 175.900 0.069 0.000 1.129 124 Y CA 1.209 59.368 58.100 0.097 0.000 1.226 124 Y CB 0.433 38.972 38.460 0.131 0.000 1.000 124 Y HN 0.234 nan 8.280 nan 0.000 0.549 125 V N -3.714 116.307 119.914 0.179 0.000 3.477 125 V HA 0.226 4.349 4.120 0.004 0.000 0.297 125 V C 0.223 176.357 176.094 0.068 0.000 1.433 125 V CA -0.406 61.962 62.300 0.114 0.000 1.052 125 V CB -0.132 31.761 31.823 0.117 0.000 0.895 125 V HN -0.066 nan 8.190 nan 0.000 0.438 126 Q N 1.928 121.759 119.800 0.051 0.000 2.311 126 Q HA 0.395 4.737 4.340 0.004 0.000 0.272 126 Q C 1.432 177.445 176.000 0.022 0.000 1.012 126 Q CA 1.284 57.105 55.803 0.030 0.000 0.891 126 Q CB 0.661 29.408 28.738 0.015 0.000 1.201 126 Q HN 0.979 nan 8.270 nan 0.000 0.391 127 G N 1.796 110.609 108.800 0.020 0.000 2.184 127 G HA2 -0.326 3.637 3.960 0.004 0.000 0.264 127 G HA3 -0.326 3.637 3.960 0.004 0.000 0.264 127 G C 0.734 175.645 174.900 0.017 0.000 0.975 127 G CA 0.272 45.382 45.100 0.016 0.000 0.642 127 G HN 0.664 nan 8.290 nan 0.000 0.536 128 c N 0.632 119.245 118.600 0.022 0.000 2.618 128 c HA 0.539 5.112 4.570 0.004 0.000 0.264 128 c C 2.290 176.391 174.090 0.018 0.000 1.334 128 c CA 0.524 56.865 56.329 0.019 0.000 1.731 128 c CB -0.940 41.584 42.510 0.022 0.000 1.852 128 c HN 2.072 nan 8.230 nan 0.000 0.566 129 G N 1.375 110.187 108.800 0.020 0.000 2.198 129 G HA2 -0.151 3.811 3.960 0.004 0.000 0.257 129 G HA3 -0.151 3.811 3.960 0.004 0.000 0.257 129 G C 0.002 174.915 174.900 0.021 0.000 1.042 129 G CA 0.607 45.719 45.100 0.019 0.000 0.791 129 G HN 0.927 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.931 119.914 0.028 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.319 62.300 0.032 0.000 1.235 130 V CB 0.000 31.845 31.823 0.037 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556