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 1gfa_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDFERcELAR 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 0.000 176.578 176.600 -0.036 0.000 0.988 1 K CA 0.000 56.236 56.287 -0.086 0.000 0.838 1 K CB 0.000 32.363 32.500 -0.229 0.000 1.064 2 D N 1.118 121.489 120.400 -0.048 0.000 2.280 2 D HA 0.401 5.043 4.640 0.004 0.000 0.236 2 D C -1.061 175.246 176.300 0.011 0.000 1.082 2 D CA -0.132 53.895 54.000 0.045 0.000 0.834 2 D CB 0.531 41.351 40.800 0.034 0.000 1.100 2 D HN 0.267 nan 8.370 nan 0.000 0.486 3 F N 1.098 121.060 119.950 0.020 0.000 2.389 3 F HA 0.182 4.711 4.527 0.003 0.000 0.337 3 F C 1.548 177.338 175.800 -0.016 0.000 1.112 3 F CA -0.271 57.705 58.000 -0.039 0.000 1.192 3 F CB 0.926 39.846 39.000 -0.134 0.000 1.185 3 F HN 0.103 nan 8.300 nan 0.000 0.552 4 E N 1.985 122.267 120.200 0.136 0.000 2.313 4 E HA 0.166 4.519 4.350 0.004 0.000 0.272 4 E C 0.923 177.519 176.600 -0.007 0.000 1.038 4 E CA -0.546 55.906 56.400 0.086 0.000 0.863 4 E CB 1.341 31.067 29.700 0.042 0.000 1.060 4 E HN 0.578 nan 8.360 nan 0.000 0.402 5 R N 1.646 122.142 120.500 -0.007 0.000 2.154 5 R HA -0.250 4.092 4.340 0.004 0.000 0.236 5 R C 1.848 178.069 176.300 -0.132 0.000 1.121 5 R CA 2.510 58.528 56.100 -0.137 0.000 0.915 5 R CB -0.549 29.812 30.300 0.101 0.000 0.856 5 R HN 0.675 nan 8.270 nan 0.000 0.431 6 c N 0.543 119.125 118.600 -0.030 0.000 2.422 6 c HA -0.044 4.528 4.570 0.004 0.000 0.279 6 c C 2.572 176.652 174.090 -0.016 0.000 1.305 6 c CA 0.816 57.134 56.329 -0.017 0.000 1.757 6 c CB -0.944 41.571 42.510 0.007 0.000 1.962 6 c HN 0.673 nan 8.230 nan 0.000 0.499 7 E N 0.718 120.923 120.200 0.008 0.000 2.058 7 E HA -0.251 4.102 4.350 0.004 0.000 0.194 7 E C 2.063 178.707 176.600 0.074 0.000 0.997 7 E CA 1.266 57.705 56.400 0.064 0.000 0.801 7 E CB -0.211 29.554 29.700 0.108 0.000 0.746 7 E HN 0.517 nan 8.360 nan 0.000 0.450 8 L N 0.949 122.160 121.223 -0.019 0.000 2.056 8 L HA -0.049 4.294 4.340 0.004 0.000 0.207 8 L C 2.327 179.050 176.870 -0.245 0.000 1.078 8 L CA 2.169 56.826 54.840 -0.305 0.000 0.749 8 L CB -0.779 40.889 42.059 -0.652 0.000 0.901 8 L HN 0.184 nan 8.230 nan 0.000 0.433 9 A N -0.337 122.384 122.820 -0.165 0.000 1.908 9 A HA -0.242 4.081 4.320 0.004 0.000 0.218 9 A C 2.451 180.004 177.584 -0.052 0.000 1.181 9 A CA 1.973 53.961 52.037 -0.082 0.000 0.627 9 A CB -0.565 18.420 19.000 -0.025 0.000 0.818 9 A HN 0.524 nan 8.150 nan 0.000 0.445 10 R N -1.246 119.232 120.500 -0.037 0.000 2.073 10 R HA -0.061 4.282 4.340 0.004 0.000 0.229 10 R C 2.301 178.584 176.300 -0.029 0.000 1.120 10 R CA 1.651 57.741 56.100 -0.017 0.000 0.967 10 R CB -0.673 29.627 30.300 0.001 0.000 0.862 10 R HN 0.539 nan 8.270 nan 0.000 0.436 11 T N 1.868 116.399 114.554 -0.039 0.000 2.684 11 T HA -0.115 4.237 4.350 0.004 0.000 0.267 11 T C 1.900 176.539 174.700 -0.102 0.000 1.036 11 T CA 1.139 63.211 62.100 -0.047 0.000 1.148 11 T CB -0.175 68.672 68.868 -0.035 0.000 0.863 11 T HN 0.129 nan 8.240 nan 0.000 0.436 12 L N 0.556 121.689 121.223 -0.150 0.000 2.046 12 L HA -0.092 4.250 4.340 0.004 0.000 0.208 12 L C 2.710 179.510 176.870 -0.115 0.000 1.077 12 L CA 1.365 56.104 54.840 -0.167 0.000 0.747 12 L CB -0.482 41.474 42.059 -0.171 0.000 0.896 12 L HN 0.222 nan 8.230 nan 0.000 0.432 13 K N 0.413 120.777 120.400 -0.060 0.000 2.026 13 K HA -0.172 4.151 4.320 0.004 0.000 0.208 13 K C 2.299 178.883 176.600 -0.027 0.000 1.048 13 K CA 1.274 57.548 56.287 -0.022 0.000 0.929 13 K CB 0.026 32.527 32.500 0.001 0.000 0.713 13 K HN 0.183 nan 8.250 nan 0.000 0.439 14 R N 0.277 120.759 120.500 -0.031 0.000 2.120 14 R HA -0.078 4.265 4.340 0.004 0.000 0.234 14 R C 1.993 178.270 176.300 -0.039 0.000 1.123 14 R CA 1.027 57.112 56.100 -0.025 0.000 0.975 14 R CB -0.202 30.087 30.300 -0.018 0.000 0.866 14 R HN 0.256 nan 8.270 nan 0.000 0.446 15 L N -0.090 121.091 121.223 -0.069 0.000 2.627 15 L HA 0.140 4.483 4.340 0.004 0.000 0.233 15 L C 0.903 177.707 176.870 -0.111 0.000 1.144 15 L CA 0.297 55.079 54.840 -0.095 0.000 0.892 15 L CB 0.143 42.123 42.059 -0.131 0.000 1.039 15 L HN 0.426 nan 8.230 nan 0.000 0.442 16 G N -0.548 108.210 108.800 -0.070 0.000 2.160 16 G HA2 -0.277 3.685 3.960 0.004 0.000 0.244 16 G HA3 -0.277 3.685 3.960 0.004 0.000 0.244 16 G C 0.767 175.653 174.900 -0.024 0.000 1.022 16 G CA 0.184 45.268 45.100 -0.026 0.000 0.741 16 G HN 0.141 nan 8.290 nan 0.000 0.508 17 M N 0.120 119.657 119.600 -0.106 0.000 2.506 17 M HA 0.131 4.613 4.480 0.004 0.000 0.260 17 M C 0.875 177.287 176.300 0.188 0.000 1.104 17 M CA 0.258 55.468 55.300 -0.151 0.000 1.112 17 M CB -0.474 31.778 32.600 -0.579 0.000 1.401 17 M HN 0.256 nan 8.290 nan 0.000 0.473 18 D N 1.220 121.711 120.400 0.152 0.000 2.349 18 D HA 0.296 4.938 4.640 0.004 0.000 0.266 18 D C 1.159 177.576 176.300 0.195 0.000 1.293 18 D CA 1.156 55.272 54.000 0.194 0.000 0.926 18 D CB 0.074 40.943 40.800 0.116 0.000 1.090 18 D HN 0.571 nan 8.370 nan 0.000 0.502 19 G N 3.681 112.618 108.800 0.228 0.000 2.143 19 G HA2 -0.333 3.629 3.960 0.004 0.000 0.249 19 G HA3 -0.333 3.629 3.960 0.004 0.000 0.249 19 G C 0.262 175.256 174.900 0.157 0.000 0.981 19 G CA 0.135 45.323 45.100 0.145 0.000 0.665 19 G HN 0.597 nan 8.290 nan 0.000 0.528 20 Y N 2.359 122.776 120.300 0.194 0.000 2.650 20 Y HA 0.354 4.907 4.550 0.004 0.000 0.331 20 Y C 1.466 177.447 175.900 0.134 0.000 1.165 20 Y CA 0.386 58.588 58.100 0.169 0.000 1.473 20 Y CB 0.349 38.937 38.460 0.214 0.000 1.224 20 Y HN 0.343 nan 8.280 nan 0.000 0.533 21 R N 4.137 124.352 120.500 -0.475 0.000 3.516 21 R HA -0.208 4.135 4.340 0.004 0.000 0.271 21 R C 1.012 177.227 176.300 -0.141 0.000 1.098 21 R CA 0.957 56.873 56.100 -0.306 0.000 0.732 21 R CB -2.222 27.924 30.300 -0.256 0.000 1.152 21 R HN 1.436 nan 8.270 nan 0.000 0.455 22 G N -0.606 108.137 108.800 -0.096 0.000 2.162 22 G HA2 -0.330 3.632 3.960 0.004 0.000 0.260 22 G HA3 -0.330 3.632 3.960 0.004 0.000 0.260 22 G C 0.271 175.123 174.900 -0.079 0.000 0.976 22 G CA 0.391 45.449 45.100 -0.069 0.000 0.655 22 G HN 0.428 nan 8.290 nan 0.000 0.533 23 I N 2.473 122.992 120.570 -0.084 0.000 2.304 23 I HA 0.386 4.559 4.170 0.004 0.000 0.291 23 I C 1.189 177.255 176.117 -0.086 0.000 1.018 23 I CA -0.235 60.929 61.300 -0.228 0.000 1.260 23 I CB 1.456 39.095 38.000 -0.601 0.000 1.390 23 I HN 0.319 nan 8.210 nan 0.000 0.475 24 S N 5.652 121.317 115.700 -0.058 0.000 2.584 24 S HA 0.064 4.536 4.470 0.004 0.000 0.270 24 S C 0.992 175.673 174.600 0.136 0.000 1.346 24 S CA -0.639 57.597 58.200 0.059 0.000 1.018 24 S CB 1.130 64.367 63.200 0.062 0.000 0.899 24 S HN 0.622 nan 8.310 nan 0.000 0.542 25 L N 2.487 123.847 121.223 0.227 0.000 2.079 25 L HA 0.018 4.361 4.340 0.004 0.000 0.210 25 L C 2.601 179.613 176.870 0.237 0.000 1.081 25 L CA 2.396 57.414 54.840 0.298 0.000 0.752 25 L CB -1.622 40.548 42.059 0.186 0.000 0.896 25 L HN 0.958 nan 8.230 nan 0.000 0.433 26 A N -0.595 122.331 122.820 0.177 0.000 1.978 26 A HA -0.237 4.085 4.320 0.004 0.000 0.220 26 A C 2.155 179.830 177.584 0.152 0.000 1.170 26 A CA 1.945 54.099 52.037 0.193 0.000 0.636 26 A CB -0.770 18.348 19.000 0.197 0.000 0.810 26 A HN 0.660 nan 8.150 nan 0.000 0.448 27 N N -1.213 117.549 118.700 0.103 0.000 2.171 27 N HA -0.161 4.581 4.740 0.004 0.000 0.184 27 N C 1.682 177.211 175.510 0.030 0.000 1.021 27 N CA 1.400 54.501 53.050 0.084 0.000 0.854 27 N CB -0.329 38.154 38.487 -0.008 0.000 0.994 27 N HN 0.780 nan 8.380 nan 0.000 0.426 28 W N 1.336 122.645 121.300 0.014 0.000 2.358 28 W HA -0.031 4.631 4.660 0.003 0.000 0.303 28 W C 2.480 179.016 176.519 0.028 0.000 1.208 28 W CA 0.172 57.501 57.345 -0.026 0.000 1.274 28 W CB -0.136 29.307 29.460 -0.028 0.000 1.138 28 W HN 0.005 nan 8.180 nan 0.000 0.515 29 M N -0.673 119.070 119.600 0.239 0.000 2.086 29 M HA -0.223 4.259 4.480 0.004 0.000 0.261 29 M C 2.245 178.520 176.300 -0.041 0.000 1.067 29 M CA 1.372 56.748 55.300 0.127 0.000 1.116 29 M CB -2.022 30.663 32.600 0.141 0.000 1.348 29 M HN 0.211 nan 8.290 nan 0.000 0.407 30 c N 0.638 119.024 118.600 -0.358 0.000 2.413 30 c HA -0.164 4.408 4.570 0.004 0.000 0.277 30 c C 2.839 176.902 174.090 -0.045 0.000 1.265 30 c CA 0.933 56.875 56.329 -0.644 0.000 1.752 30 c CB -1.295 40.892 42.510 -0.539 0.000 1.998 30 c HN 0.538 nan 8.230 nan 0.000 0.489 31 L N 2.110 123.385 121.223 0.087 0.000 1.994 31 L HA 0.049 4.392 4.340 0.004 0.000 0.208 31 L C 2.662 179.595 176.870 0.105 0.000 1.071 31 L CA 2.745 57.656 54.840 0.118 0.000 0.745 31 L CB -1.076 40.972 42.059 -0.018 0.000 0.892 31 L HN 0.336 nan 8.230 nan 0.000 0.431 32 A N -0.592 122.322 122.820 0.155 0.000 1.902 32 A HA -0.261 4.062 4.320 0.004 0.000 0.217 32 A C 2.338 179.898 177.584 -0.040 0.000 1.181 32 A CA 1.992 54.074 52.037 0.074 0.000 0.623 32 A CB -0.667 18.364 19.000 0.051 0.000 0.818 32 A HN 0.475 nan 8.150 nan 0.000 0.443 33 K N -0.742 119.565 120.400 -0.156 0.000 2.009 33 K HA -0.183 4.139 4.320 0.004 0.000 0.210 33 K C 1.539 177.741 176.600 -0.664 0.000 1.049 33 K CA 2.013 57.873 56.287 -0.713 0.000 0.929 33 K CB -0.593 31.498 32.500 -0.681 0.000 0.714 33 K HN 0.647 nan 8.250 nan 0.000 0.440 34 W N 0.890 122.114 121.300 -0.126 0.000 2.584 34 W HA 0.053 4.714 4.660 0.002 0.000 0.264 34 W C 2.018 178.521 176.519 -0.026 0.000 1.264 34 W CA 0.191 57.497 57.345 -0.066 0.000 1.306 34 W CB 0.259 29.692 29.460 -0.046 0.000 1.110 34 W HN 0.109 nan 8.180 nan 0.000 0.606 35 E N -0.453 119.823 120.200 0.126 0.000 2.086 35 E HA -0.079 4.274 4.350 0.004 0.000 0.190 35 E C 1.876 178.511 176.600 0.058 0.000 0.975 35 E CA 1.690 58.164 56.400 0.124 0.000 0.813 35 E CB -0.273 29.501 29.700 0.124 0.000 0.768 35 E HN 0.302 nan 8.360 nan 0.000 0.457 36 S N -2.457 113.227 115.700 -0.027 0.000 2.820 36 S HA 0.311 4.784 4.470 0.004 0.000 0.265 36 S C 1.223 175.753 174.600 -0.118 0.000 1.043 36 S CA 0.431 58.605 58.200 -0.043 0.000 1.245 36 S CB 0.891 64.082 63.200 -0.016 0.000 1.187 36 S HN 0.220 nan 8.310 nan 0.000 0.673 37 G N 1.554 110.191 108.800 -0.271 0.000 2.221 37 G HA2 -0.329 3.634 3.960 0.004 0.000 0.265 37 G HA3 -0.329 3.634 3.960 0.004 0.000 0.265 37 G C 0.279 175.010 174.900 -0.282 0.000 1.041 37 G CA 0.109 44.959 45.100 -0.416 0.000 0.807 37 G HN 1.061 nan 8.290 nan 0.000 0.502 38 Y N -3.000 117.240 120.300 -0.101 0.000 4.272 38 Y HA -0.268 4.286 4.550 0.006 0.000 0.232 38 Y C 0.920 176.837 175.900 0.030 0.000 1.149 38 Y CA 0.512 58.572 58.100 -0.066 0.000 1.961 38 Y CB -1.756 36.703 38.460 -0.002 0.000 1.611 38 Y HN 0.641 nan 8.280 nan 0.000 0.682 39 N N 0.773 119.538 118.700 0.108 0.000 2.408 39 N HA 0.279 5.021 4.740 0.004 0.000 0.280 39 N C 0.910 176.466 175.510 0.076 0.000 1.002 39 N CA 0.299 53.408 53.050 0.098 0.000 0.907 39 N CB 1.118 39.632 38.487 0.045 0.000 1.161 39 N HN 0.185 nan 8.380 nan 0.000 0.488 40 T N 0.847 115.467 114.554 0.109 0.000 2.995 40 T HA 0.003 4.355 4.350 0.004 0.000 0.269 40 T C 1.348 176.096 174.700 0.080 0.000 1.091 40 T CA 0.847 63.001 62.100 0.089 0.000 1.128 40 T CB -0.064 68.882 68.868 0.131 0.000 0.891 40 T HN 0.459 nan 8.240 nan 0.000 0.492 41 R N 0.986 121.527 120.500 0.069 0.000 2.317 41 R HA 0.477 4.819 4.340 0.004 0.000 0.208 41 R C 0.900 177.241 176.300 0.069 0.000 0.914 41 R CA 0.057 56.200 56.100 0.071 0.000 1.060 41 R CB 0.017 30.347 30.300 0.049 0.000 1.015 41 R HN 0.467 nan 8.270 nan 0.000 0.498 42 A N 1.699 124.555 122.820 0.060 0.000 2.511 42 A HA 0.172 4.494 4.320 0.004 0.000 0.242 42 A C 0.352 177.960 177.584 0.039 0.000 1.069 42 A CA 0.422 52.485 52.037 0.045 0.000 0.763 42 A CB 0.191 19.215 19.000 0.039 0.000 1.001 42 A HN 0.266 nan 8.150 nan 0.000 0.498 43 T N -0.141 114.412 114.554 -0.002 0.000 2.933 43 T HA 0.601 4.954 4.350 0.004 0.000 0.305 43 T C -0.926 173.741 174.700 -0.056 0.000 1.092 43 T CA -0.866 61.178 62.100 -0.094 0.000 1.008 43 T CB 1.492 70.267 68.868 -0.155 0.000 1.102 43 T HN 0.695 nan 8.240 nan 0.000 0.469 44 N N 0.948 119.605 118.700 -0.070 0.000 2.410 44 N HA 0.387 5.130 4.740 0.004 0.000 0.287 44 N C -1.814 173.713 175.510 0.029 0.000 1.044 44 N CA -0.749 52.304 53.050 0.006 0.000 0.881 44 N CB 1.452 39.957 38.487 0.030 0.000 1.405 44 N HN 0.815 nan 8.380 nan 0.000 0.490 45 Y N 3.159 123.423 120.300 -0.060 0.000 2.313 45 Y HA 0.433 4.984 4.550 0.003 0.000 0.332 45 Y C -0.524 175.368 175.900 -0.013 0.000 1.071 45 Y CA -0.594 57.478 58.100 -0.047 0.000 1.169 45 Y CB 0.775 39.213 38.460 -0.037 0.000 1.192 45 Y HN 0.482 nan 8.280 nan 0.000 0.487 46 N N 5.798 124.097 118.700 -0.668 0.000 2.609 46 N HA 0.201 4.944 4.740 0.004 0.000 0.234 46 N C 0.322 175.314 175.510 -0.865 0.000 1.001 46 N CA 0.199 52.935 53.050 -0.523 0.000 0.926 46 N CB 1.764 40.094 38.487 -0.261 0.000 1.130 46 N HN 0.885 nan 8.380 nan 0.000 0.510 47 A N 2.071 124.480 122.820 -0.685 0.000 2.070 47 A HA -0.066 4.256 4.320 0.004 0.000 0.220 47 A C 2.033 179.496 177.584 -0.202 0.000 1.159 47 A CA 1.802 53.595 52.037 -0.407 0.000 0.656 47 A CB -0.510 18.453 19.000 -0.061 0.000 0.800 47 A HN 0.620 nan 8.150 nan 0.000 0.453 48 G N 0.686 109.381 108.800 -0.176 0.000 2.453 48 G HA2 -0.233 3.730 3.960 0.004 0.000 0.215 48 G HA3 -0.233 3.730 3.960 0.004 0.000 0.215 48 G C 1.067 175.917 174.900 -0.084 0.000 1.201 48 G CA 1.284 46.327 45.100 -0.094 0.000 0.784 48 G HN 0.688 nan 8.290 nan 0.000 0.545 49 D N -0.951 119.383 120.400 -0.110 0.000 2.424 49 D HA 0.072 4.715 4.640 0.004 0.000 0.220 49 D C 0.805 177.058 176.300 -0.078 0.000 1.150 49 D CA -0.523 53.429 54.000 -0.079 0.000 0.831 49 D CB -0.283 40.476 40.800 -0.068 0.000 0.981 49 D HN 0.318 nan 8.370 nan 0.000 0.500 50 R N -0.116 120.319 120.500 -0.110 0.000 3.641 50 R HA -0.159 4.184 4.340 0.004 0.000 0.286 50 R C -0.126 176.220 176.300 0.076 0.000 1.153 50 R CA 0.968 57.080 56.100 0.020 0.000 0.775 50 R CB -2.630 27.731 30.300 0.102 0.000 1.215 50 R HN 0.523 nan 8.270 nan 0.000 0.474 51 S N -1.547 114.122 115.700 -0.053 0.000 2.704 51 S HA 0.765 5.237 4.470 0.004 0.000 0.305 51 S C 0.038 174.678 174.600 0.067 0.000 1.107 51 S CA -0.644 57.576 58.200 0.033 0.000 0.993 51 S CB 2.840 66.026 63.200 -0.023 0.000 1.110 51 S HN 0.082 nan 8.310 nan 0.000 0.534 52 T N 1.480 116.113 114.554 0.132 0.000 2.893 52 T HA 0.491 4.844 4.350 0.004 0.000 0.293 52 T C -1.762 172.920 174.700 -0.030 0.000 1.027 52 T CA -0.723 61.385 62.100 0.013 0.000 0.988 52 T CB 1.409 70.205 68.868 -0.120 0.000 1.043 52 T HN 0.632 nan 8.240 nan 0.000 0.461 53 D N 1.777 122.122 120.400 -0.091 0.000 2.198 53 D HA 0.393 5.035 4.640 0.004 0.000 0.245 53 D C -0.878 175.376 176.300 -0.077 0.000 1.079 53 D CA -0.010 54.030 54.000 0.066 0.000 0.854 53 D CB 1.280 42.153 40.800 0.122 0.000 1.148 53 D HN 0.442 nan 8.370 nan 0.000 0.456 54 Y N 0.171 120.582 120.300 0.185 0.000 2.446 54 Y HA 0.488 5.041 4.550 0.006 0.000 0.345 54 Y C 1.156 177.148 175.900 0.153 0.000 0.984 54 Y CA -0.409 57.783 58.100 0.153 0.000 1.058 54 Y CB 2.207 40.752 38.460 0.141 0.000 1.220 54 Y HN 0.644 nan 8.280 nan 0.000 0.455 55 G N 1.874 110.835 108.800 0.268 0.000 2.698 55 G HA2 -0.316 3.647 3.960 0.004 0.000 0.233 55 G HA3 -0.316 3.647 3.960 0.004 0.000 0.233 55 G C 0.650 175.594 174.900 0.074 0.000 1.352 55 G CA 0.027 45.223 45.100 0.161 0.000 0.879 55 G HN 0.900 nan 8.290 nan 0.000 0.567 56 I N -0.595 119.939 120.570 -0.060 0.000 2.335 56 I HA -0.016 4.157 4.170 0.004 0.000 0.251 56 I C 2.030 177.970 176.117 -0.296 0.000 1.129 56 I CA 1.882 63.035 61.300 -0.245 0.000 1.402 56 I CB -0.152 37.565 38.000 -0.472 0.000 1.069 56 I HN 0.411 nan 8.210 nan 0.000 0.424 57 F N 0.162 120.148 119.950 0.060 0.000 2.695 57 F HA 0.192 4.722 4.527 0.005 0.000 0.303 57 F C 0.595 176.534 175.800 0.231 0.000 1.091 57 F CA -0.482 57.541 58.000 0.040 0.000 1.300 57 F CB 0.275 39.299 39.000 0.040 0.000 1.071 57 F HN -0.042 nan 8.300 nan 0.000 0.578 58 Q N 1.402 121.422 119.800 0.366 0.000 2.443 58 Q HA -0.204 4.138 4.340 0.004 0.000 0.337 58 Q C -0.317 175.975 176.000 0.486 0.000 1.401 58 Q CA 0.677 56.698 55.803 0.363 0.000 0.943 58 Q CB -1.864 27.052 28.738 0.297 0.000 1.177 58 Q HN 0.523 nan 8.270 nan 0.000 0.394 59 I N 1.111 121.976 120.570 0.491 0.000 2.496 59 I HA 0.068 4.240 4.170 0.004 0.000 0.285 59 I C 1.286 177.680 176.117 0.461 0.000 1.080 59 I CA -0.022 61.543 61.300 0.442 0.000 1.404 59 I CB 0.578 38.794 38.000 0.360 0.000 1.403 59 I HN 0.161 nan 8.210 nan 0.000 0.539 60 N N 4.004 122.994 118.700 0.484 0.000 2.488 60 N HA -0.004 4.738 4.740 0.004 0.000 0.274 60 N C 1.080 176.825 175.510 0.390 0.000 1.111 60 N CA -0.068 53.243 53.050 0.435 0.000 0.974 60 N CB 1.242 39.960 38.487 0.384 0.000 1.089 60 N HN 0.723 nan 8.380 nan 0.000 0.465 61 S N 3.549 119.432 115.700 0.305 0.000 2.474 61 S HA -0.143 4.329 4.470 0.004 0.000 0.235 61 S C 1.755 176.337 174.600 -0.029 0.000 0.997 61 S CA 0.509 58.823 58.200 0.189 0.000 0.949 61 S CB -0.053 63.321 63.200 0.290 0.000 0.766 61 S HN 0.726 nan 8.310 nan 0.000 0.517 62 R N -0.119 120.274 120.500 -0.179 0.000 2.115 62 R HA -0.053 4.289 4.340 0.004 0.000 0.230 62 R C 1.102 176.953 176.300 -0.748 0.000 1.111 62 R CA 1.609 57.387 56.100 -0.536 0.000 0.976 62 R CB -0.165 29.612 30.300 -0.871 0.000 0.870 62 R HN 0.611 nan 8.270 nan 0.000 0.445 63 Y N -3.439 116.656 120.300 -0.342 0.000 2.652 63 Y HA 0.180 4.733 4.550 0.004 0.000 0.275 63 Y C 1.169 176.563 175.900 -0.843 0.000 1.133 63 Y CA -0.433 57.218 58.100 -0.748 0.000 1.246 63 Y CB -0.125 37.568 38.460 -1.279 0.000 1.334 63 Y HN 0.006 nan 8.280 nan 0.000 0.493 64 W N 0.016 121.380 121.300 0.108 0.000 2.762 64 W HA 0.306 4.968 4.660 0.004 0.000 0.265 64 W C 0.456 176.965 176.519 -0.017 0.000 1.263 64 W CA 0.054 57.420 57.345 0.034 0.000 1.411 64 W CB 0.285 29.779 29.460 0.055 0.000 1.065 64 W HN 0.013 nan 8.180 nan 0.000 0.609 65 c N -0.682 118.004 118.600 0.143 0.000 3.090 65 c HA 0.644 5.217 4.570 0.004 0.000 0.305 65 c C -0.688 173.390 174.090 -0.020 0.000 1.292 65 c CA -1.383 54.970 56.329 0.041 0.000 1.482 65 c CB 0.991 43.509 42.510 0.013 0.000 1.897 65 c HN 0.147 nan 8.230 nan 0.000 0.469 66 N N 0.955 119.629 118.700 -0.044 0.000 2.425 66 N HA 0.482 5.225 4.740 0.004 0.000 0.268 66 N C 0.092 175.569 175.510 -0.055 0.000 0.991 66 N CA -0.070 52.956 53.050 -0.040 0.000 0.931 66 N CB 1.052 39.524 38.487 -0.025 0.000 1.130 66 N HN 0.856 nan 8.380 nan 0.000 0.493 67 D N 1.981 122.368 120.400 -0.021 0.000 2.469 67 D HA 0.191 4.833 4.640 0.004 0.000 0.213 67 D C 1.140 177.457 176.300 0.027 0.000 1.135 67 D CA 0.188 54.189 54.000 0.002 0.000 0.834 67 D CB -0.366 40.488 40.800 0.090 0.000 1.009 67 D HN 0.665 nan 8.370 nan 0.000 0.507 68 G N 1.928 110.736 108.800 0.014 0.000 2.196 68 G HA2 -0.411 3.552 3.960 0.004 0.000 0.268 68 G HA3 -0.411 3.552 3.960 0.004 0.000 0.268 68 G C 0.816 175.729 174.900 0.021 0.000 0.975 68 G CA 1.002 46.109 45.100 0.012 0.000 0.648 68 G HN 0.641 nan 8.290 nan 0.000 0.538 69 K N -0.849 119.574 120.400 0.039 0.000 2.501 69 K HA 0.378 4.701 4.320 0.004 0.000 0.204 69 K C -0.053 176.581 176.600 0.057 0.000 1.067 69 K CA 0.087 56.401 56.287 0.044 0.000 1.060 69 K CB 0.605 33.134 32.500 0.049 0.000 0.873 69 K HN 0.137 nan 8.250 nan 0.000 0.540 70 T N 4.023 118.603 114.554 0.043 0.000 2.753 70 T HA 0.305 4.657 4.350 0.004 0.000 0.297 70 T C -2.683 172.009 174.700 -0.014 0.000 0.981 70 T CA -1.628 60.488 62.100 0.027 0.000 0.956 70 T CB 1.361 70.236 68.868 0.011 0.000 0.936 70 T HN 0.026 nan 8.240 nan 0.000 0.463 71 P HA 0.208 nan 4.420 nan 0.000 0.263 71 P C 1.060 178.327 177.300 -0.055 0.000 1.195 71 P CA 0.529 63.614 63.100 -0.025 0.000 0.762 71 P CB 0.192 31.883 31.700 -0.015 0.000 0.799 72 G N 2.169 110.938 108.800 -0.051 0.000 2.233 72 G HA2 -0.179 3.783 3.960 0.004 0.000 0.270 72 G HA3 -0.179 3.783 3.960 0.004 0.000 0.270 72 G C 0.536 175.373 174.900 -0.105 0.000 1.011 72 G CA 0.110 45.170 45.100 -0.066 0.000 0.762 72 G HN 0.860 nan 8.290 nan 0.000 0.511 73 A N -1.260 121.490 122.820 -0.118 0.000 2.327 73 A HA 0.839 5.162 4.320 0.004 0.000 0.255 73 A C 0.907 178.403 177.584 -0.147 0.000 1.099 73 A CA 0.430 52.362 52.037 -0.175 0.000 0.801 73 A CB 0.851 19.762 19.000 -0.149 0.000 1.062 73 A HN 1.841 nan 8.150 nan 0.000 0.496 74 V N -1.643 118.157 119.914 -0.189 0.000 3.181 74 V HA 0.772 4.895 4.120 0.004 0.000 0.314 74 V C -0.347 175.643 176.094 -0.174 0.000 1.173 74 V CA -0.829 61.377 62.300 -0.157 0.000 1.052 74 V CB 2.018 33.748 31.823 -0.155 0.000 1.123 74 V HN 0.834 nan 8.190 nan 0.000 0.454 75 N N -0.096 118.489 118.700 -0.191 0.000 2.752 75 N HA 0.523 5.265 4.740 0.004 0.000 0.260 75 N C 0.474 175.735 175.510 -0.414 0.000 1.562 75 N CA 0.235 53.159 53.050 -0.211 0.000 0.788 75 N CB 1.032 39.435 38.487 -0.141 0.000 1.192 75 N HN 1.008 nan 8.380 nan 0.000 0.503 76 A N 0.129 122.772 122.820 -0.295 0.000 2.019 76 A HA -0.080 4.242 4.320 0.004 0.000 0.219 76 A C 1.834 179.358 177.584 -0.100 0.000 1.164 76 A CA 1.132 53.029 52.037 -0.233 0.000 0.644 76 A CB -0.417 18.506 19.000 -0.129 0.000 0.805 76 A HN 0.641 nan 8.150 nan 0.000 0.449 77 c N -1.855 116.774 118.600 0.047 0.000 2.618 77 c HA 0.229 4.802 4.570 0.004 0.000 0.264 77 c C 0.572 174.729 174.090 0.112 0.000 1.334 77 c CA 0.031 56.438 56.329 0.129 0.000 1.731 77 c CB -1.878 40.736 42.510 0.174 0.000 1.852 77 c HN 0.796 nan 8.230 nan 0.000 0.566 78 H N -0.538 118.582 119.070 0.084 0.000 2.672 78 H HA -0.134 4.424 4.556 0.005 0.000 0.325 78 H C -0.520 174.830 175.328 0.037 0.000 1.158 78 H CA 0.487 56.563 56.048 0.048 0.000 1.134 78 H CB -1.584 28.201 29.762 0.039 0.000 1.553 78 H HN 0.465 nan 8.280 nan 0.000 0.419 79 L N -0.233 121.039 121.223 0.081 0.000 2.424 79 L HA 0.435 4.778 4.340 0.004 0.000 0.258 79 L C 0.240 177.113 176.870 0.006 0.000 0.995 79 L CA -0.968 53.902 54.840 0.049 0.000 0.821 79 L CB 2.206 44.293 42.059 0.046 0.000 1.383 79 L HN 0.256 nan 8.230 nan 0.000 0.410 80 S N -0.322 115.371 115.700 -0.012 0.000 2.565 80 S HA 0.084 4.556 4.470 0.004 0.000 0.276 80 S C 1.085 175.618 174.600 -0.111 0.000 1.326 80 S CA -0.635 57.535 58.200 -0.051 0.000 1.045 80 S CB 1.011 64.189 63.200 -0.036 0.000 0.918 80 S HN 0.714 nan 8.310 nan 0.000 0.505 81 c N 3.524 121.987 118.600 -0.228 0.000 2.419 81 c HA -0.029 4.544 4.570 0.004 0.000 0.283 81 c C 3.039 176.897 174.090 -0.387 0.000 1.373 81 c CA 1.040 57.080 56.329 -0.481 0.000 1.781 81 c CB -1.926 39.926 42.510 -1.096 0.000 1.886 81 c HN 1.011 nan 8.230 nan 0.000 0.520 82 S N 1.161 116.737 115.700 -0.206 0.000 2.400 82 S HA -0.157 4.316 4.470 0.004 0.000 0.232 82 S C 2.004 176.585 174.600 -0.031 0.000 1.025 82 S CA 1.544 59.697 58.200 -0.078 0.000 0.993 82 S CB -0.262 62.917 63.200 -0.034 0.000 0.808 82 S HN 0.648 nan 8.310 nan 0.000 0.478 83 A N 0.902 123.702 122.820 -0.034 0.000 2.070 83 A HA 0.139 4.462 4.320 0.004 0.000 0.220 83 A C 1.867 179.464 177.584 0.023 0.000 1.159 83 A CA 1.029 53.066 52.037 0.001 0.000 0.656 83 A CB -0.529 18.474 19.000 0.005 0.000 0.800 83 A HN 0.622 nan 8.150 nan 0.000 0.453 84 L N -1.045 120.189 121.223 0.019 0.000 2.611 84 L HA 0.203 4.546 4.340 0.004 0.000 0.229 84 L C 0.855 177.794 176.870 0.116 0.000 1.137 84 L CA 0.065 54.953 54.840 0.081 0.000 0.901 84 L CB -0.051 42.079 42.059 0.118 0.000 1.098 84 L HN 0.306 nan 8.230 nan 0.000 0.456 85 L N -0.795 120.484 121.223 0.093 0.000 2.959 85 L HA 0.235 4.577 4.340 0.004 0.000 0.259 85 L C 0.460 177.375 176.870 0.074 0.000 1.185 85 L CA -0.106 54.800 54.840 0.110 0.000 0.998 85 L CB 0.335 42.475 42.059 0.135 0.000 1.337 85 L HN 0.273 nan 8.230 nan 0.000 0.555 86 Q N 0.016 119.852 119.800 0.060 0.000 2.312 86 Q HA 0.048 4.390 4.340 0.004 0.000 0.236 86 Q C 0.136 176.170 176.000 0.056 0.000 0.965 86 Q CA -0.453 55.378 55.803 0.047 0.000 0.894 86 Q CB 1.506 30.267 28.738 0.038 0.000 1.225 86 Q HN 0.008 nan 8.270 nan 0.000 0.478 87 D N 0.307 120.729 120.400 0.037 0.000 2.183 87 D HA -0.103 4.540 4.640 0.004 0.000 0.203 87 D C 0.165 176.510 176.300 0.075 0.000 0.969 87 D CA 0.917 54.934 54.000 0.027 0.000 0.842 87 D CB 0.106 40.886 40.800 -0.033 0.000 0.957 87 D HN 0.347 nan 8.370 nan 0.000 0.484 88 N N 1.214 119.948 118.700 0.056 0.000 2.411 88 N HA 0.010 4.752 4.740 0.004 0.000 0.259 88 N C 0.856 176.410 175.510 0.073 0.000 1.103 88 N CA -0.076 53.016 53.050 0.069 0.000 0.954 88 N CB 0.665 39.172 38.487 0.035 0.000 1.085 88 N HN 0.160 nan 8.380 nan 0.000 0.485 89 I N 1.526 122.149 120.570 0.088 0.000 3.749 89 I HA 0.177 4.350 4.170 0.004 0.000 0.314 89 I C 1.537 177.653 176.117 -0.002 0.000 1.267 89 I CA -0.259 61.055 61.300 0.024 0.000 1.169 89 I CB 0.009 37.969 38.000 -0.066 0.000 1.009 89 I HN 0.317 nan 8.210 nan 0.000 0.444 90 A N 2.088 124.908 122.820 0.001 0.000 1.873 90 A HA -0.247 4.076 4.320 0.004 0.000 0.218 90 A C 1.977 179.549 177.584 -0.019 0.000 1.193 90 A CA 2.391 54.416 52.037 -0.020 0.000 0.629 90 A CB -0.693 18.300 19.000 -0.012 0.000 0.826 90 A HN 0.527 nan 8.150 nan 0.000 0.447 91 D N -0.176 120.227 120.400 0.004 0.000 2.117 91 D HA -0.064 4.579 4.640 0.004 0.000 0.197 91 D C 2.251 178.568 176.300 0.028 0.000 0.987 91 D CA 1.520 55.528 54.000 0.013 0.000 0.829 91 D CB -0.453 40.362 40.800 0.024 0.000 0.961 91 D HN 0.448 nan 8.370 nan 0.000 0.460 92 A N 0.696 123.550 122.820 0.056 0.000 1.933 92 A HA -0.126 4.197 4.320 0.004 0.000 0.218 92 A C 2.544 180.208 177.584 0.133 0.000 1.175 92 A CA 1.050 53.166 52.037 0.132 0.000 0.628 92 A CB -0.646 18.440 19.000 0.144 0.000 0.814 92 A HN 0.146 nan 8.150 nan 0.000 0.444 93 V N -0.365 119.573 119.914 0.041 0.000 2.453 93 V HA -0.188 3.935 4.120 0.004 0.000 0.247 93 V C 3.029 178.981 176.094 -0.236 0.000 1.048 93 V CA 1.730 63.956 62.300 -0.123 0.000 1.049 93 V CB -0.987 30.733 31.823 -0.172 0.000 0.672 93 V HN 0.611 nan 8.190 nan 0.000 0.457 94 A N -1.275 121.460 122.820 -0.142 0.000 1.933 94 A HA -0.291 4.032 4.320 0.004 0.000 0.218 94 A C 2.398 179.915 177.584 -0.113 0.000 1.175 94 A CA 2.131 54.087 52.037 -0.136 0.000 0.628 94 A CB -1.138 17.827 19.000 -0.059 0.000 0.814 94 A HN 0.597 nan 8.150 nan 0.000 0.444 95 c N -0.941 117.623 118.600 -0.059 0.000 2.466 95 c HA 0.199 4.771 4.570 0.004 0.000 0.278 95 c C 3.176 177.188 174.090 -0.130 0.000 1.288 95 c CA 0.983 57.291 56.329 -0.034 0.000 1.722 95 c CB -1.258 41.280 42.510 0.046 0.000 2.017 95 c HN 0.669 nan 8.230 nan 0.000 0.488 96 A N 0.261 122.980 122.820 -0.168 0.000 1.933 96 A HA -0.162 4.161 4.320 0.004 0.000 0.218 96 A C 2.197 179.691 177.584 -0.151 0.000 1.175 96 A CA 1.703 53.622 52.037 -0.197 0.000 0.628 96 A CB -0.536 18.027 19.000 -0.729 0.000 0.814 96 A HN 0.752 nan 8.150 nan 0.000 0.444 97 K N -0.857 119.355 120.400 -0.313 0.000 2.057 97 K HA -0.176 4.147 4.320 0.004 0.000 0.207 97 K C 2.323 178.920 176.600 -0.006 0.000 1.049 97 K CA 1.525 57.625 56.287 -0.312 0.000 0.931 97 K CB -0.150 31.907 32.500 -0.737 0.000 0.714 97 K HN 0.337 nan 8.250 nan 0.000 0.440 98 R N 1.414 121.878 120.500 -0.059 0.000 2.081 98 R HA -0.110 4.233 4.340 0.004 0.000 0.235 98 R C 1.878 178.110 176.300 -0.114 0.000 1.131 98 R CA 1.385 57.488 56.100 0.005 0.000 0.960 98 R CB -0.803 29.531 30.300 0.056 0.000 0.856 98 R HN -0.025 nan 8.270 nan 0.000 0.436 99 V N 0.646 120.304 119.914 -0.426 0.000 2.287 99 V HA -0.243 3.879 4.120 0.004 0.000 0.248 99 V C 2.269 178.157 176.094 -0.345 0.000 1.053 99 V CA 1.914 63.696 62.300 -0.864 0.000 1.027 99 V CB -0.657 30.448 31.823 -1.197 0.000 0.646 99 V HN 0.466 nan 8.190 nan 0.000 0.447 100 V N -1.648 118.227 119.914 -0.064 0.000 3.380 100 V HA -0.018 4.104 4.120 0.004 0.000 0.268 100 V C 2.186 178.315 176.094 0.058 0.000 1.168 100 V CA 1.201 63.527 62.300 0.043 0.000 1.156 100 V CB -0.988 30.954 31.823 0.199 0.000 0.785 100 V HN 0.411 nan 8.190 nan 0.000 0.487 101 R N 0.439 120.992 120.500 0.088 0.000 2.235 101 R HA 0.055 4.398 4.340 0.004 0.000 0.213 101 R C 0.321 176.647 176.300 0.043 0.000 1.059 101 R CA 0.590 56.738 56.100 0.080 0.000 0.997 101 R CB -0.175 30.195 30.300 0.117 0.000 0.884 101 R HN 0.539 nan 8.270 nan 0.000 0.462 102 D N 0.168 120.591 120.400 0.038 0.000 2.358 102 D HA 0.028 4.671 4.640 0.004 0.000 0.244 102 D C -1.175 175.121 176.300 -0.007 0.000 1.163 102 D CA -1.758 52.266 54.000 0.039 0.000 0.945 102 D CB 0.635 41.491 40.800 0.093 0.000 1.152 102 D HN -0.103 nan 8.370 nan 0.000 0.451 103 P HA -0.222 nan 4.420 nan 0.000 0.216 103 P C 0.903 178.175 177.300 -0.047 0.000 1.154 103 P CA 1.482 64.566 63.100 -0.028 0.000 0.865 103 P CB 0.332 32.018 31.700 -0.022 0.000 0.789 104 Q N -0.601 119.166 119.800 -0.055 0.000 2.170 104 Q HA 0.010 4.353 4.340 0.004 0.000 0.203 104 Q C 1.546 177.480 176.000 -0.111 0.000 0.976 104 Q CA 0.992 56.752 55.803 -0.072 0.000 0.858 104 Q CB -0.533 28.160 28.738 -0.075 0.000 0.907 104 Q HN 0.348 nan 8.270 nan 0.000 0.433 105 G N 1.033 109.763 108.800 -0.116 0.000 2.550 105 G HA2 -0.375 3.588 3.960 0.004 0.000 0.277 105 G HA3 -0.375 3.588 3.960 0.004 0.000 0.277 105 G C 0.489 175.269 174.900 -0.199 0.000 1.190 105 G CA 0.136 45.145 45.100 -0.152 0.000 0.971 105 G HN 0.338 nan 8.290 nan 0.000 0.559 106 I N 1.782 122.121 120.570 -0.385 0.000 2.567 106 I HA 0.018 4.191 4.170 0.004 0.000 0.257 106 I C 2.639 178.509 176.117 -0.411 0.000 1.184 106 I CA 1.869 62.827 61.300 -0.571 0.000 1.451 106 I CB -0.261 36.971 38.000 -1.280 0.000 1.089 106 I HN 0.488 nan 8.210 nan 0.000 0.441 107 R N 0.238 120.543 120.500 -0.325 0.000 2.285 107 R HA -0.029 4.314 4.340 0.004 0.000 0.213 107 R C 2.254 178.589 176.300 0.059 0.000 1.068 107 R CA 0.786 56.876 56.100 -0.017 0.000 1.004 107 R CB -0.465 29.842 30.300 0.013 0.000 0.873 107 R HN 0.451 nan 8.270 nan 0.000 0.467 108 A N 0.850 123.645 122.820 -0.042 0.000 1.948 108 A HA -0.147 4.176 4.320 0.004 0.000 0.220 108 A C 0.435 177.963 177.584 -0.093 0.000 1.177 108 A CA 0.776 52.705 52.037 -0.181 0.000 0.636 108 A CB -0.243 18.439 19.000 -0.530 0.000 0.815 108 A HN 0.309 nan 8.150 nan 0.000 0.449 109 W N 0.077 121.393 121.300 0.028 0.000 2.332 109 W HA 0.382 5.044 4.660 0.004 0.000 0.306 109 W C 0.713 177.330 176.519 0.163 0.000 1.149 109 W CA -0.786 56.624 57.345 0.107 0.000 1.271 109 W CB 1.095 30.632 29.460 0.128 0.000 1.243 109 W HN -0.000 nan 8.180 nan 0.000 0.459 110 V N 3.752 123.860 119.914 0.323 0.000 2.392 110 V HA -0.338 3.785 4.120 0.004 0.000 0.249 110 V C 2.331 178.552 176.094 0.212 0.000 1.059 110 V CA 2.503 64.939 62.300 0.226 0.000 1.051 110 V CB -1.087 30.824 31.823 0.147 0.000 0.658 110 V HN 0.740 nan 8.190 nan 0.000 0.455 111 A N -0.776 122.195 122.820 0.251 0.000 1.940 111 A HA -0.300 4.023 4.320 0.004 0.000 0.219 111 A C 1.944 179.606 177.584 0.129 0.000 1.176 111 A CA 2.063 54.205 52.037 0.175 0.000 0.631 111 A CB -0.892 18.249 19.000 0.235 0.000 0.814 111 A HN 0.766 nan 8.150 nan 0.000 0.446 112 W N 0.697 122.039 121.300 0.070 0.000 2.355 112 W HA -0.169 4.494 4.660 0.005 0.000 0.309 112 W C 2.350 178.855 176.519 -0.025 0.000 1.206 112 W CA 1.940 59.286 57.345 0.002 0.000 1.284 112 W CB -0.154 29.309 29.460 0.006 0.000 1.145 112 W HN 0.250 nan 8.180 nan 0.000 0.502 113 R N -0.014 120.569 120.500 0.138 0.000 2.105 113 R HA -0.180 4.162 4.340 0.004 0.000 0.239 113 R C 1.857 178.023 176.300 -0.223 0.000 1.135 113 R CA 1.701 57.760 56.100 -0.067 0.000 0.967 113 R CB -0.728 29.648 30.300 0.126 0.000 0.861 113 R HN 0.248 nan 8.270 nan 0.000 0.442 114 N N 0.214 118.816 118.700 -0.163 0.000 2.135 114 N HA -0.075 4.668 4.740 0.004 0.000 0.186 114 N C 1.467 176.766 175.510 -0.352 0.000 1.027 114 N CA 1.128 54.051 53.050 -0.212 0.000 0.849 114 N CB 0.022 38.414 38.487 -0.157 0.000 1.002 114 N HN 0.142 nan 8.380 nan 0.000 0.425 115 R N -0.808 119.418 120.500 -0.456 0.000 2.365 115 R HA 0.325 4.668 4.340 0.004 0.000 0.223 115 R C 0.889 176.887 176.300 -0.503 0.000 0.899 115 R CA 0.127 55.835 56.100 -0.653 0.000 1.059 115 R CB 0.043 29.587 30.300 -1.259 0.000 1.086 115 R HN 0.287 nan 8.270 nan 0.000 0.522 116 c N -0.425 117.816 118.600 -0.599 0.000 3.054 116 c HA 0.190 4.763 4.570 0.004 0.000 0.527 116 c C 1.184 174.765 174.090 -0.848 0.000 1.347 116 c CA -0.439 55.494 56.329 -0.661 0.000 2.453 116 c CB 0.202 42.218 42.510 -0.823 0.000 3.406 116 c HN 0.364 nan 8.230 nan 0.000 0.562 117 Q N 2.205 121.249 119.800 -1.259 0.000 2.337 117 Q HA 0.095 4.438 4.340 0.004 0.000 0.270 117 Q C -0.255 175.481 176.000 -0.440 0.000 1.002 117 Q CA 0.683 55.861 55.803 -1.041 0.000 0.888 117 Q CB -0.045 28.088 28.738 -1.009 0.000 1.222 117 Q HN 0.647 nan 8.270 nan 0.000 0.400 118 N N 2.431 120.983 118.700 -0.246 0.000 2.725 118 N HA -0.247 4.496 4.740 0.004 0.000 0.251 118 N C -1.318 174.113 175.510 -0.131 0.000 1.031 118 N CA 0.639 53.610 53.050 -0.132 0.000 0.720 118 N CB -0.509 37.914 38.487 -0.106 0.000 0.930 118 N HN 0.561 nan 8.380 nan 0.000 0.543 119 R N -0.333 120.092 120.500 -0.126 0.000 2.710 119 R HA 0.243 4.586 4.340 0.004 0.000 0.270 119 R C -1.442 174.842 176.300 -0.026 0.000 1.021 119 R CA -0.960 55.088 56.100 -0.086 0.000 0.889 119 R CB 1.141 31.371 30.300 -0.118 0.000 1.243 119 R HN 0.045 nan 8.270 nan 0.000 0.464 120 D N 1.278 121.679 120.400 0.002 0.000 2.339 120 D HA 0.103 4.745 4.640 0.004 0.000 0.256 120 D C 0.760 177.117 176.300 0.095 0.000 1.214 120 D CA -0.129 53.891 54.000 0.033 0.000 0.877 120 D CB 1.316 42.124 40.800 0.013 0.000 1.111 120 D HN 0.364 nan 8.370 nan 0.000 0.478 121 V N 1.616 121.622 119.914 0.153 0.000 3.528 121 V HA 0.257 4.379 4.120 0.004 0.000 0.294 121 V C 1.856 178.137 176.094 0.312 0.000 1.404 121 V CA -0.136 62.371 62.300 0.345 0.000 1.065 121 V CB -0.294 31.713 31.823 0.308 0.000 0.904 121 V HN 0.384 nan 8.190 nan 0.000 0.435 122 R N 1.924 122.514 120.500 0.149 0.000 2.159 122 R HA -0.181 4.162 4.340 0.004 0.000 0.237 122 R C 2.391 178.736 176.300 0.074 0.000 1.131 122 R CA 2.018 58.184 56.100 0.110 0.000 0.982 122 R CB -0.347 29.991 30.300 0.065 0.000 0.868 122 R HN 0.884 nan 8.270 nan 0.000 0.453 123 Q N -0.364 119.427 119.800 -0.014 0.000 2.297 123 Q HA -0.202 4.141 4.340 0.004 0.000 0.208 123 Q C 0.975 176.897 176.000 -0.131 0.000 0.981 123 Q CA 1.541 57.272 55.803 -0.121 0.000 0.876 123 Q CB -0.353 28.234 28.738 -0.251 0.000 0.921 123 Q HN 0.442 nan 8.270 nan 0.000 0.446 124 Y N 1.038 121.395 120.300 0.094 0.000 2.439 124 Y HA -0.048 4.504 4.550 0.003 0.000 0.292 124 Y C 2.169 178.119 175.900 0.084 0.000 1.130 124 Y CA 1.065 59.233 58.100 0.114 0.000 1.254 124 Y CB 0.429 38.982 38.460 0.155 0.000 1.000 124 Y HN 0.224 nan 8.280 nan 0.000 0.554 125 V N -3.772 116.257 119.914 0.192 0.000 3.528 125 V HA 0.203 4.326 4.120 0.004 0.000 0.294 125 V C 0.343 176.482 176.094 0.075 0.000 1.404 125 V CA -0.388 61.986 62.300 0.123 0.000 1.065 125 V CB -0.158 31.737 31.823 0.120 0.000 0.904 125 V HN -0.057 nan 8.190 nan 0.000 0.435 126 Q N 2.040 121.876 119.800 0.059 0.000 2.274 126 Q HA 0.351 4.693 4.340 0.004 0.000 0.280 126 Q C 1.452 177.469 176.000 0.029 0.000 1.047 126 Q CA 1.445 57.269 55.803 0.035 0.000 0.907 126 Q CB 0.521 29.269 28.738 0.017 0.000 1.171 126 Q HN 0.999 nan 8.270 nan 0.000 0.381 127 G N 1.918 110.733 108.800 0.025 0.000 2.184 127 G HA2 -0.324 3.639 3.960 0.004 0.000 0.264 127 G HA3 -0.324 3.639 3.960 0.004 0.000 0.264 127 G C 0.767 175.680 174.900 0.021 0.000 0.975 127 G CA 0.246 45.358 45.100 0.020 0.000 0.642 127 G HN 0.665 nan 8.290 nan 0.000 0.536 128 c N 0.500 119.116 118.600 0.026 0.000 2.594 128 c HA 0.545 5.118 4.570 0.004 0.000 0.265 128 c C 2.263 176.365 174.090 0.020 0.000 1.351 128 c CA 0.581 56.923 56.329 0.022 0.000 1.744 128 c CB -0.859 41.666 42.510 0.024 0.000 1.890 128 c HN 2.105 nan 8.230 nan 0.000 0.551 129 G N 1.395 110.208 108.800 0.022 0.000 2.225 129 G HA2 -0.119 3.844 3.960 0.004 0.000 0.264 129 G HA3 -0.119 3.844 3.960 0.004 0.000 0.264 129 G C -0.097 174.816 174.900 0.022 0.000 1.060 129 G CA 0.545 45.657 45.100 0.020 0.000 0.833 129 G HN 0.957 nan 8.290 nan 0.000 0.498 130 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 31.844 31.823 0.035 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556