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 1gb8_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAMNAcHLS 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 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 1 K CB 0.000 32.384 32.500 -0.193 0.000 1.064 2 V N 5.066 124.972 119.914 -0.013 0.000 2.313 2 V HA 0.400 4.523 4.120 0.005 0.000 0.278 2 V C -0.227 175.917 176.094 0.082 0.000 1.017 2 V CA -0.616 61.734 62.300 0.084 0.000 0.823 2 V CB 0.257 32.114 31.823 0.056 0.000 1.010 2 V HN 0.571 nan 8.190 nan 0.000 0.443 3 F N 2.362 122.325 119.950 0.020 0.000 2.496 3 F HA 0.229 4.758 4.527 0.004 0.000 0.344 3 F C 1.220 177.008 175.800 -0.020 0.000 1.155 3 F CA 0.208 58.187 58.000 -0.036 0.000 1.302 3 F CB 0.658 39.583 39.000 -0.124 0.000 1.159 3 F HN 0.452 nan 8.300 nan 0.000 0.595 4 E N 1.687 121.964 120.200 0.129 0.000 2.283 4 E HA 0.166 4.519 4.350 0.005 0.000 0.271 4 E C 0.934 177.507 176.600 -0.045 0.000 1.031 4 E CA -0.623 55.818 56.400 0.067 0.000 0.868 4 E CB 1.342 31.061 29.700 0.032 0.000 1.094 4 E HN 0.556 nan 8.360 nan 0.000 0.401 5 R N 1.478 121.931 120.500 -0.078 0.000 2.154 5 R HA -0.251 4.091 4.340 0.005 0.000 0.236 5 R C 1.854 178.055 176.300 -0.165 0.000 1.121 5 R CA 2.554 58.525 56.100 -0.216 0.000 0.915 5 R CB -0.594 29.720 30.300 0.022 0.000 0.856 5 R HN 0.677 nan 8.270 nan 0.000 0.431 6 c N 0.551 119.120 118.600 -0.052 0.000 2.419 6 c HA -0.044 4.529 4.570 0.005 0.000 0.281 6 c C 2.559 176.636 174.090 -0.021 0.000 1.336 6 c CA 0.793 57.105 56.329 -0.028 0.000 1.770 6 c CB -0.971 41.538 42.510 -0.002 0.000 1.929 6 c HN 0.668 nan 8.230 nan 0.000 0.509 7 E N 0.624 120.826 120.200 0.003 0.000 2.051 7 E HA -0.234 4.119 4.350 0.005 0.000 0.192 7 E C 2.062 178.721 176.600 0.099 0.000 0.991 7 E CA 1.122 57.563 56.400 0.069 0.000 0.799 7 E CB -0.177 29.585 29.700 0.103 0.000 0.748 7 E HN 0.508 nan 8.360 nan 0.000 0.449 8 L N 0.936 122.159 121.223 -0.000 0.000 2.056 8 L HA -0.052 4.290 4.340 0.005 0.000 0.207 8 L C 2.308 179.046 176.870 -0.219 0.000 1.078 8 L CA 2.098 56.770 54.840 -0.279 0.000 0.749 8 L CB -0.785 40.899 42.059 -0.626 0.000 0.901 8 L HN 0.178 nan 8.230 nan 0.000 0.433 9 A N -0.254 122.477 122.820 -0.148 0.000 1.892 9 A HA -0.264 4.059 4.320 0.005 0.000 0.218 9 A C 2.445 180.003 177.584 -0.042 0.000 1.188 9 A CA 2.140 54.135 52.037 -0.071 0.000 0.631 9 A CB -0.583 18.403 19.000 -0.024 0.000 0.822 9 A HN 0.524 nan 8.150 nan 0.000 0.447 10 R N -1.334 119.150 120.500 -0.027 0.000 2.115 10 R HA -0.043 4.300 4.340 0.005 0.000 0.226 10 R C 2.226 178.515 176.300 -0.017 0.000 1.100 10 R CA 1.554 57.648 56.100 -0.010 0.000 0.980 10 R CB -0.581 29.722 30.300 0.005 0.000 0.875 10 R HN 0.533 nan 8.270 nan 0.000 0.445 11 T N 1.628 116.169 114.554 -0.021 0.000 2.746 11 T HA -0.063 4.290 4.350 0.005 0.000 0.267 11 T C 1.856 176.505 174.700 -0.085 0.000 1.039 11 T CA 0.960 63.048 62.100 -0.020 0.000 1.142 11 T CB -0.065 68.825 68.868 0.037 0.000 0.866 11 T HN 0.123 nan 8.240 nan 0.000 0.444 12 L N 0.452 121.595 121.223 -0.134 0.000 2.093 12 L HA -0.021 4.322 4.340 0.005 0.000 0.208 12 L C 2.692 179.495 176.870 -0.112 0.000 1.085 12 L CA 1.205 55.949 54.840 -0.161 0.000 0.755 12 L CB -0.392 41.565 42.059 -0.170 0.000 0.904 12 L HN 0.189 nan 8.230 nan 0.000 0.435 13 K N 0.348 120.714 120.400 -0.057 0.000 2.057 13 K HA -0.160 4.163 4.320 0.005 0.000 0.207 13 K C 2.273 178.858 176.600 -0.025 0.000 1.049 13 K CA 1.200 57.473 56.287 -0.022 0.000 0.931 13 K CB 0.055 32.557 32.500 0.002 0.000 0.714 13 K HN 0.167 nan 8.250 nan 0.000 0.440 14 R N 0.248 120.732 120.500 -0.028 0.000 2.152 14 R HA -0.064 4.279 4.340 0.005 0.000 0.232 14 R C 1.922 178.201 176.300 -0.034 0.000 1.117 14 R CA 0.942 57.029 56.100 -0.021 0.000 0.981 14 R CB -0.140 30.153 30.300 -0.013 0.000 0.870 14 R HN 0.241 nan 8.270 nan 0.000 0.451 15 L N -0.301 120.884 121.223 -0.064 0.000 2.599 15 L HA 0.149 4.491 4.340 0.005 0.000 0.230 15 L C 0.949 177.757 176.870 -0.104 0.000 1.141 15 L CA 0.313 55.099 54.840 -0.089 0.000 0.877 15 L CB 0.216 42.200 42.059 -0.125 0.000 1.009 15 L HN 0.414 nan 8.230 nan 0.000 0.447 16 G N -0.592 108.169 108.800 -0.066 0.000 2.137 16 G HA2 -0.273 3.689 3.960 0.005 0.000 0.237 16 G HA3 -0.273 3.689 3.960 0.005 0.000 0.237 16 G C 0.767 175.655 174.900 -0.020 0.000 1.002 16 G CA 0.179 45.265 45.100 -0.023 0.000 0.702 16 G HN 0.137 nan 8.290 nan 0.000 0.515 17 M N 0.183 119.721 119.600 -0.103 0.000 2.514 17 M HA 0.132 4.615 4.480 0.005 0.000 0.258 17 M C 0.853 177.258 176.300 0.175 0.000 1.119 17 M CA 0.251 55.465 55.300 -0.144 0.000 1.111 17 M CB -0.455 31.802 32.600 -0.571 0.000 1.390 17 M HN 0.247 nan 8.290 nan 0.000 0.475 18 D N 1.244 121.728 120.400 0.140 0.000 2.349 18 D HA 0.288 4.931 4.640 0.005 0.000 0.266 18 D C 1.183 177.594 176.300 0.185 0.000 1.293 18 D CA 1.160 55.267 54.000 0.179 0.000 0.926 18 D CB 0.071 40.934 40.800 0.106 0.000 1.090 18 D HN 0.572 nan 8.370 nan 0.000 0.502 19 G N 3.683 112.613 108.800 0.217 0.000 2.159 19 G HA2 -0.338 3.625 3.960 0.005 0.000 0.256 19 G HA3 -0.338 3.625 3.960 0.005 0.000 0.256 19 G C 0.296 175.284 174.900 0.147 0.000 0.977 19 G CA 0.164 45.347 45.100 0.139 0.000 0.652 19 G HN 0.599 nan 8.290 nan 0.000 0.531 20 Y N 2.485 122.887 120.300 0.171 0.000 2.729 20 Y HA 0.325 4.878 4.550 0.005 0.000 0.331 20 Y C 1.527 177.500 175.900 0.120 0.000 1.208 20 Y CA 0.496 58.685 58.100 0.149 0.000 1.521 20 Y CB 0.342 38.917 38.460 0.193 0.000 1.233 20 Y HN 0.357 nan 8.280 nan 0.000 0.539 21 R N 4.101 124.292 120.500 -0.515 0.000 3.502 21 R HA -0.218 4.124 4.340 0.005 0.000 0.266 21 R C 1.041 177.256 176.300 -0.143 0.000 1.077 21 R CA 0.991 56.896 56.100 -0.325 0.000 0.718 21 R CB -2.252 27.879 30.300 -0.281 0.000 1.120 21 R HN 1.428 nan 8.270 nan 0.000 0.457 22 G N -0.508 108.235 108.800 -0.096 0.000 2.162 22 G HA2 -0.330 3.633 3.960 0.005 0.000 0.260 22 G HA3 -0.330 3.633 3.960 0.005 0.000 0.260 22 G C 0.285 175.142 174.900 -0.071 0.000 0.976 22 G CA 0.410 45.471 45.100 -0.065 0.000 0.655 22 G HN 0.446 nan 8.290 nan 0.000 0.533 23 I N 2.599 123.125 120.570 -0.074 0.000 2.297 23 I HA 0.361 4.534 4.170 0.005 0.000 0.291 23 I C 1.224 177.302 176.117 -0.066 0.000 1.033 23 I CA -0.213 60.962 61.300 -0.209 0.000 1.253 23 I CB 1.303 38.970 38.000 -0.555 0.000 1.396 23 I HN 0.320 nan 8.210 nan 0.000 0.476 24 S N 5.428 121.101 115.700 -0.045 0.000 2.576 24 S HA 0.074 4.547 4.470 0.005 0.000 0.272 24 S C 0.992 175.682 174.600 0.150 0.000 1.352 24 S CA -0.640 57.601 58.200 0.068 0.000 1.021 24 S CB 1.163 64.403 63.200 0.066 0.000 0.887 24 S HN 0.591 nan 8.310 nan 0.000 0.542 25 L N 2.166 123.526 121.223 0.228 0.000 2.042 25 L HA -0.005 4.338 4.340 0.005 0.000 0.210 25 L C 2.698 179.710 176.870 0.237 0.000 1.076 25 L CA 2.360 57.374 54.840 0.290 0.000 0.749 25 L CB -1.547 40.616 42.059 0.174 0.000 0.893 25 L HN 0.976 nan 8.230 nan 0.000 0.432 26 A N -0.828 122.098 122.820 0.177 0.000 1.940 26 A HA -0.233 4.089 4.320 0.005 0.000 0.219 26 A C 2.150 179.829 177.584 0.158 0.000 1.176 26 A CA 1.923 54.075 52.037 0.193 0.000 0.631 26 A CB -0.711 18.408 19.000 0.198 0.000 0.814 26 A HN 0.611 nan 8.150 nan 0.000 0.446 27 N N -1.117 117.652 118.700 0.114 0.000 2.142 27 N HA -0.168 4.574 4.740 0.005 0.000 0.186 27 N C 1.664 177.205 175.510 0.051 0.000 1.023 27 N CA 1.438 54.558 53.050 0.117 0.000 0.852 27 N CB -0.357 38.136 38.487 0.011 0.000 0.998 27 N HN 0.780 nan 8.380 nan 0.000 0.424 28 W N 1.216 122.519 121.300 0.005 0.000 2.363 28 W HA -0.008 4.655 4.660 0.004 0.000 0.296 28 W C 2.441 178.957 176.519 -0.004 0.000 1.212 28 W CA 0.170 57.477 57.345 -0.063 0.000 1.260 28 W CB -0.104 29.310 29.460 -0.077 0.000 1.131 28 W HN 0.015 nan 8.180 nan 0.000 0.530 29 M N -0.882 118.845 119.600 0.212 0.000 2.132 29 M HA -0.185 4.297 4.480 0.005 0.000 0.263 29 M C 2.218 178.429 176.300 -0.147 0.000 1.065 29 M CA 1.198 56.546 55.300 0.080 0.000 1.122 29 M CB -1.921 30.732 32.600 0.087 0.000 1.365 29 M HN 0.191 nan 8.290 nan 0.000 0.411 30 c N 0.711 119.074 118.600 -0.395 0.000 2.425 30 c HA -0.152 4.421 4.570 0.005 0.000 0.277 30 c C 2.802 176.860 174.090 -0.052 0.000 1.280 30 c CA 0.801 56.754 56.329 -0.626 0.000 1.744 30 c CB -1.250 41.060 42.510 -0.332 0.000 1.989 30 c HN 0.518 nan 8.230 nan 0.000 0.491 31 L N 2.054 123.332 121.223 0.092 0.000 2.005 31 L HA 0.103 4.446 4.340 0.005 0.000 0.207 31 L C 2.684 179.618 176.870 0.106 0.000 1.072 31 L CA 2.679 57.597 54.840 0.129 0.000 0.744 31 L CB -1.085 40.968 42.059 -0.010 0.000 0.895 31 L HN 0.310 nan 8.230 nan 0.000 0.433 32 A N -0.473 122.445 122.820 0.165 0.000 1.940 32 A HA -0.268 4.055 4.320 0.005 0.000 0.219 32 A C 2.322 179.864 177.584 -0.071 0.000 1.176 32 A CA 2.035 54.123 52.037 0.085 0.000 0.631 32 A CB -0.675 18.379 19.000 0.090 0.000 0.814 32 A HN 0.496 nan 8.150 nan 0.000 0.446 33 K N -0.682 119.605 120.400 -0.187 0.000 1.991 33 K HA -0.192 4.131 4.320 0.005 0.000 0.212 33 K C 1.597 177.832 176.600 -0.608 0.000 1.049 33 K CA 2.138 57.985 56.287 -0.734 0.000 0.932 33 K CB -0.680 31.409 32.500 -0.685 0.000 0.717 33 K HN 0.628 nan 8.250 nan 0.000 0.441 34 W N 1.075 122.288 121.300 -0.146 0.000 2.467 34 W HA 0.016 4.677 4.660 0.002 0.000 0.275 34 W C 2.117 178.611 176.519 -0.041 0.000 1.239 34 W CA 0.360 57.659 57.345 -0.076 0.000 1.266 34 W CB 0.169 29.604 29.460 -0.043 0.000 1.112 34 W HN 0.147 nan 8.180 nan 0.000 0.576 35 E N -0.366 119.918 120.200 0.141 0.000 2.072 35 E HA -0.111 4.241 4.350 0.005 0.000 0.190 35 E C 1.943 178.577 176.600 0.058 0.000 0.982 35 E CA 1.814 58.288 56.400 0.124 0.000 0.803 35 E CB -0.351 29.419 29.700 0.116 0.000 0.755 35 E HN 0.337 nan 8.360 nan 0.000 0.453 36 S N -2.670 113.011 115.700 -0.031 0.000 2.733 36 S HA 0.314 4.787 4.470 0.005 0.000 0.270 36 S C 1.262 175.789 174.600 -0.123 0.000 1.062 36 S CA 0.476 58.647 58.200 -0.049 0.000 1.256 36 S CB 0.998 64.177 63.200 -0.035 0.000 1.187 36 S HN 0.234 nan 8.310 nan 0.000 0.666 37 G N 1.442 110.074 108.800 -0.280 0.000 2.176 37 G HA2 -0.314 3.649 3.960 0.005 0.000 0.252 37 G HA3 -0.314 3.649 3.960 0.005 0.000 0.252 37 G C 0.277 174.977 174.900 -0.332 0.000 1.024 37 G CA 0.043 44.884 45.100 -0.431 0.000 0.755 37 G HN 1.063 nan 8.290 nan 0.000 0.507 38 Y N -2.992 117.251 120.300 -0.094 0.000 4.032 38 Y HA -0.248 4.306 4.550 0.006 0.000 0.230 38 Y C 0.920 176.829 175.900 0.016 0.000 1.202 38 Y CA 0.415 58.471 58.100 -0.074 0.000 1.878 38 Y CB -1.780 36.674 38.460 -0.010 0.000 1.586 38 Y HN 0.581 nan 8.280 nan 0.000 0.673 39 N N 1.237 119.989 118.700 0.086 0.000 2.444 39 N HA 0.214 4.956 4.740 0.005 0.000 0.262 39 N C 0.832 176.373 175.510 0.052 0.000 0.974 39 N CA 0.259 53.356 53.050 0.078 0.000 0.933 39 N CB 1.307 39.814 38.487 0.034 0.000 1.137 39 N HN 0.214 nan 8.380 nan 0.000 0.498 40 T N 0.943 115.549 114.554 0.087 0.000 2.995 40 T HA 0.020 4.373 4.350 0.005 0.000 0.269 40 T C 1.318 176.058 174.700 0.066 0.000 1.091 40 T CA 0.873 63.011 62.100 0.063 0.000 1.128 40 T CB 0.002 68.934 68.868 0.108 0.000 0.891 40 T HN 0.436 nan 8.240 nan 0.000 0.492 41 R N 0.991 121.528 120.500 0.062 0.000 2.317 41 R HA 0.478 4.821 4.340 0.005 0.000 0.208 41 R C 0.803 177.142 176.300 0.064 0.000 0.914 41 R CA -0.016 56.124 56.100 0.066 0.000 1.060 41 R CB -0.004 30.325 30.300 0.048 0.000 1.015 41 R HN 0.472 nan 8.270 nan 0.000 0.498 42 A N 1.546 124.399 122.820 0.054 0.000 2.511 42 A HA 0.179 4.502 4.320 0.005 0.000 0.242 42 A C 0.324 177.933 177.584 0.041 0.000 1.069 42 A CA 0.432 52.494 52.037 0.041 0.000 0.763 42 A CB 0.197 19.216 19.000 0.032 0.000 1.001 42 A HN 0.275 nan 8.150 nan 0.000 0.498 43 T N -0.236 114.323 114.554 0.009 0.000 2.916 43 T HA 0.617 4.970 4.350 0.005 0.000 0.305 43 T C -0.968 173.712 174.700 -0.033 0.000 1.119 43 T CA -0.890 61.175 62.100 -0.059 0.000 1.008 43 T CB 1.587 70.397 68.868 -0.097 0.000 1.129 43 T HN 0.759 nan 8.240 nan 0.000 0.480 44 N N 0.638 119.305 118.700 -0.056 0.000 2.519 44 N HA 0.336 5.079 4.740 0.005 0.000 0.291 44 N C -1.885 173.642 175.510 0.027 0.000 1.107 44 N CA -0.705 52.350 53.050 0.009 0.000 0.904 44 N CB 1.410 39.913 38.487 0.027 0.000 1.500 44 N HN 0.836 nan 8.380 nan 0.000 0.510 45 Y N 3.046 123.310 120.300 -0.060 0.000 2.304 45 Y HA 0.442 4.994 4.550 0.003 0.000 0.328 45 Y C -0.436 175.456 175.900 -0.014 0.000 1.123 45 Y CA -0.488 57.584 58.100 -0.048 0.000 1.218 45 Y CB 0.805 39.245 38.460 -0.034 0.000 1.207 45 Y HN 0.476 nan 8.280 nan 0.000 0.495 46 N N 5.829 124.140 118.700 -0.649 0.000 2.699 46 N HA 0.197 4.940 4.740 0.005 0.000 0.232 46 N C 0.339 175.346 175.510 -0.838 0.000 1.027 46 N CA 0.216 52.961 53.050 -0.509 0.000 0.920 46 N CB 1.646 39.983 38.487 -0.250 0.000 1.148 46 N HN 0.872 nan 8.380 nan 0.000 0.509 47 A N 1.570 123.957 122.820 -0.721 0.000 2.076 47 A HA -0.072 4.251 4.320 0.005 0.000 0.220 47 A C 2.064 179.523 177.584 -0.208 0.000 1.160 47 A CA 1.794 53.568 52.037 -0.440 0.000 0.653 47 A CB -0.462 18.503 19.000 -0.059 0.000 0.801 47 A HN 0.582 nan 8.150 nan 0.000 0.455 48 G N 0.168 108.861 108.800 -0.178 0.000 2.422 48 G HA2 -0.157 3.806 3.960 0.005 0.000 0.218 48 G HA3 -0.157 3.806 3.960 0.005 0.000 0.218 48 G C 1.003 175.852 174.900 -0.085 0.000 1.140 48 G CA 1.370 46.413 45.100 -0.095 0.000 0.775 48 G HN 0.706 nan 8.290 nan 0.000 0.545 49 D N -1.755 118.571 120.400 -0.122 0.000 2.556 49 D HA 0.043 4.686 4.640 0.005 0.000 0.237 49 D C 0.832 177.083 176.300 -0.082 0.000 1.296 49 D CA -0.491 53.459 54.000 -0.084 0.000 0.807 49 D CB -0.277 40.484 40.800 -0.066 0.000 1.084 49 D HN 0.225 nan 8.370 nan 0.000 0.510 50 R N 0.160 120.585 120.500 -0.125 0.000 3.770 50 R HA -0.145 4.198 4.340 0.005 0.000 0.305 50 R C -0.053 176.287 176.300 0.067 0.000 1.184 50 R CA 1.055 57.161 56.100 0.010 0.000 0.823 50 R CB -2.857 27.500 30.300 0.096 0.000 1.285 50 R HN 0.514 nan 8.270 nan 0.000 0.499 51 S N -1.032 114.634 115.700 -0.057 0.000 2.718 51 S HA 0.754 5.227 4.470 0.005 0.000 0.300 51 S C 0.039 174.675 174.600 0.060 0.000 1.117 51 S CA -0.546 57.676 58.200 0.037 0.000 1.002 51 S CB 2.920 66.123 63.200 0.006 0.000 1.092 51 S HN 0.105 nan 8.310 nan 0.000 0.542 52 T N 1.521 116.149 114.554 0.122 0.000 2.912 52 T HA 0.481 4.834 4.350 0.005 0.000 0.299 52 T C -1.769 172.877 174.700 -0.090 0.000 1.052 52 T CA -0.732 61.359 62.100 -0.015 0.000 0.996 52 T CB 1.435 70.212 68.868 -0.152 0.000 1.070 52 T HN 0.643 nan 8.240 nan 0.000 0.465 53 D N 1.697 122.018 120.400 -0.133 0.000 2.198 53 D HA 0.380 5.023 4.640 0.005 0.000 0.245 53 D C -0.886 175.334 176.300 -0.134 0.000 1.079 53 D CA -0.015 53.998 54.000 0.021 0.000 0.854 53 D CB 1.240 42.102 40.800 0.103 0.000 1.148 53 D HN 0.433 nan 8.370 nan 0.000 0.456 54 Y N 0.256 120.664 120.300 0.180 0.000 2.409 54 Y HA 0.481 5.035 4.550 0.006 0.000 0.343 54 Y C 1.187 177.167 175.900 0.134 0.000 0.973 54 Y CA -0.326 57.861 58.100 0.145 0.000 1.064 54 Y CB 2.106 40.648 38.460 0.138 0.000 1.207 54 Y HN 0.654 nan 8.280 nan 0.000 0.452 55 G N 2.043 110.988 108.800 0.241 0.000 2.645 55 G HA2 -0.320 3.643 3.960 0.005 0.000 0.239 55 G HA3 -0.320 3.643 3.960 0.005 0.000 0.239 55 G C 0.687 175.608 174.900 0.035 0.000 1.331 55 G CA 0.047 45.224 45.100 0.129 0.000 0.890 55 G HN 0.860 nan 8.290 nan 0.000 0.572 56 I N -0.455 120.048 120.570 -0.112 0.000 2.454 56 I HA 0.028 4.201 4.170 0.005 0.000 0.254 56 I C 1.995 177.877 176.117 -0.390 0.000 1.156 56 I CA 1.743 62.855 61.300 -0.313 0.000 1.433 56 I CB -0.150 37.529 38.000 -0.534 0.000 1.082 56 I HN 0.404 nan 8.210 nan 0.000 0.432 57 F N 0.002 119.968 119.950 0.028 0.000 2.678 57 F HA 0.190 4.720 4.527 0.005 0.000 0.305 57 F C 0.607 176.518 175.800 0.186 0.000 1.090 57 F CA -0.505 57.492 58.000 -0.005 0.000 1.272 57 F CB 0.322 39.307 39.000 -0.025 0.000 1.060 57 F HN -0.056 nan 8.300 nan 0.000 0.576 58 Q N 1.351 121.343 119.800 0.319 0.000 2.439 58 Q HA -0.205 4.138 4.340 0.005 0.000 0.325 58 Q C -0.288 175.981 176.000 0.449 0.000 1.372 58 Q CA 0.668 56.667 55.803 0.327 0.000 0.909 58 Q CB -1.910 26.992 28.738 0.273 0.000 1.167 58 Q HN 0.524 nan 8.270 nan 0.000 0.418 59 I N 1.084 121.931 120.570 0.463 0.000 2.496 59 I HA 0.054 4.227 4.170 0.005 0.000 0.285 59 I C 1.280 177.667 176.117 0.450 0.000 1.080 59 I CA 0.015 61.569 61.300 0.423 0.000 1.404 59 I CB 0.540 38.748 38.000 0.347 0.000 1.403 59 I HN 0.142 nan 8.210 nan 0.000 0.539 60 N N 3.879 122.866 118.700 0.479 0.000 2.488 60 N HA 0.014 4.757 4.740 0.005 0.000 0.274 60 N C 1.000 176.790 175.510 0.467 0.000 1.111 60 N CA -0.082 53.244 53.050 0.460 0.000 0.974 60 N CB 1.343 40.081 38.487 0.418 0.000 1.089 60 N HN 0.705 nan 8.380 nan 0.000 0.465 61 S N 3.443 119.367 115.700 0.374 0.000 2.474 61 S HA -0.127 4.345 4.470 0.005 0.000 0.235 61 S C 1.735 176.376 174.600 0.069 0.000 0.997 61 S CA 0.464 58.824 58.200 0.267 0.000 0.949 61 S CB -0.043 63.362 63.200 0.341 0.000 0.766 61 S HN 0.711 nan 8.310 nan 0.000 0.517 62 R N 0.227 120.710 120.500 -0.028 0.000 2.120 62 R HA -0.067 4.276 4.340 0.005 0.000 0.234 62 R C 1.004 176.946 176.300 -0.597 0.000 1.123 62 R CA 1.716 57.588 56.100 -0.379 0.000 0.975 62 R CB -0.154 29.766 30.300 -0.633 0.000 0.866 62 R HN 0.681 nan 8.270 nan 0.000 0.446 63 Y N -4.324 115.806 120.300 -0.284 0.000 2.494 63 Y HA 0.180 4.733 4.550 0.004 0.000 0.271 63 Y C 1.061 176.495 175.900 -0.776 0.000 1.113 63 Y CA -0.745 56.960 58.100 -0.658 0.000 1.240 63 Y CB 0.056 37.851 38.460 -1.108 0.000 1.268 63 Y HN -0.010 nan 8.280 nan 0.000 0.510 64 W N 0.376 121.761 121.300 0.142 0.000 2.735 64 W HA 0.317 4.979 4.660 0.004 0.000 0.264 64 W C 0.491 177.013 176.519 0.005 0.000 1.233 64 W CA -0.162 57.215 57.345 0.054 0.000 1.408 64 W CB 0.317 29.821 29.460 0.073 0.000 1.038 64 W HN 0.019 nan 8.180 nan 0.000 0.603 65 c N -0.427 118.285 118.600 0.187 0.000 3.090 65 c HA 0.667 5.240 4.570 0.005 0.000 0.305 65 c C -0.630 173.464 174.090 0.006 0.000 1.292 65 c CA -1.365 55.005 56.329 0.068 0.000 1.482 65 c CB 0.983 43.514 42.510 0.036 0.000 1.897 65 c HN 0.162 nan 8.230 nan 0.000 0.469 66 N N 0.982 119.664 118.700 -0.029 0.000 2.419 66 N HA 0.486 5.229 4.740 0.005 0.000 0.277 66 N C 0.062 175.543 175.510 -0.048 0.000 1.006 66 N CA -0.074 52.959 53.050 -0.028 0.000 0.923 66 N CB 1.080 39.557 38.487 -0.018 0.000 1.140 66 N HN 0.864 nan 8.380 nan 0.000 0.488 67 D N 1.987 122.381 120.400 -0.009 0.000 2.503 67 D HA 0.191 4.834 4.640 0.005 0.000 0.218 67 D C 1.121 177.442 176.300 0.035 0.000 1.183 67 D CA 0.181 54.186 54.000 0.009 0.000 0.827 67 D CB -0.405 40.455 40.800 0.101 0.000 1.034 67 D HN 0.690 nan 8.370 nan 0.000 0.510 68 G N 2.037 110.850 108.800 0.022 0.000 2.196 68 G HA2 -0.412 3.551 3.960 0.005 0.000 0.268 68 G HA3 -0.412 3.551 3.960 0.005 0.000 0.268 68 G C 0.806 175.723 174.900 0.028 0.000 0.975 68 G CA 0.997 46.108 45.100 0.020 0.000 0.648 68 G HN 0.641 nan 8.290 nan 0.000 0.538 69 K N -0.562 119.868 120.400 0.049 0.000 2.506 69 K HA 0.401 4.724 4.320 0.005 0.000 0.204 69 K C -0.146 176.495 176.600 0.068 0.000 1.045 69 K CA 0.084 56.403 56.287 0.053 0.000 1.074 69 K CB 0.589 33.123 32.500 0.057 0.000 0.842 69 K HN 0.161 nan 8.250 nan 0.000 0.514 70 T N 3.308 117.895 114.554 0.054 0.000 2.758 70 T HA 0.334 4.686 4.350 0.005 0.000 0.285 70 T C -2.686 172.011 174.700 -0.006 0.000 0.981 70 T CA -1.680 60.443 62.100 0.039 0.000 0.965 70 T CB 1.584 70.473 68.868 0.035 0.000 0.927 70 T HN -0.001 nan 8.240 nan 0.000 0.448 71 P HA 0.216 nan 4.420 nan 0.000 0.264 71 P C 1.055 178.318 177.300 -0.062 0.000 1.193 71 P CA 0.407 63.490 63.100 -0.029 0.000 0.763 71 P CB 0.244 31.932 31.700 -0.021 0.000 0.810 72 G N 2.261 111.027 108.800 -0.056 0.000 2.402 72 G HA2 -0.177 3.785 3.960 0.005 0.000 0.300 72 G HA3 -0.177 3.785 3.960 0.005 0.000 0.300 72 G C 0.572 175.403 174.900 -0.115 0.000 0.987 72 G CA 0.237 45.293 45.100 -0.073 0.000 0.881 72 G HN 0.838 nan 8.290 nan 0.000 0.512 73 A N -1.039 121.711 122.820 -0.117 0.000 2.296 73 A HA 0.842 5.165 4.320 0.005 0.000 0.264 73 A C 0.644 178.138 177.584 -0.151 0.000 1.097 73 A CA 0.274 52.211 52.037 -0.168 0.000 0.811 73 A CB 0.539 19.466 19.000 -0.122 0.000 1.072 73 A HN 0.547 nan 8.150 nan 0.000 0.495 74 M N -0.095 119.388 119.600 -0.195 0.000 2.796 74 M HA 0.379 4.862 4.480 0.005 0.000 0.303 74 M C -0.439 175.759 176.300 -0.170 0.000 1.240 74 M CA -0.664 54.533 55.300 -0.172 0.000 0.831 74 M CB 1.623 34.105 32.600 -0.196 0.000 1.750 74 M HN 0.695 nan 8.290 nan 0.000 0.484 75 N N 0.051 118.630 118.700 -0.202 0.000 2.711 75 N HA 0.400 5.143 4.740 0.005 0.000 0.263 75 N C -0.222 175.018 175.510 -0.450 0.000 1.667 75 N CA -0.060 52.860 53.050 -0.218 0.000 0.785 75 N CB 0.734 39.133 38.487 -0.148 0.000 1.231 75 N HN 0.737 nan 8.380 nan 0.000 0.503 76 A N -0.134 122.493 122.820 -0.322 0.000 2.019 76 A HA -0.081 4.241 4.320 0.005 0.000 0.219 76 A C 1.802 179.337 177.584 -0.082 0.000 1.164 76 A CA 1.182 53.064 52.037 -0.258 0.000 0.644 76 A CB -0.418 18.457 19.000 -0.208 0.000 0.805 76 A HN 0.627 nan 8.150 nan 0.000 0.449 77 c N -1.914 116.724 118.600 0.064 0.000 2.618 77 c HA 0.247 4.820 4.570 0.005 0.000 0.264 77 c C 0.578 174.748 174.090 0.134 0.000 1.334 77 c CA -0.039 56.384 56.329 0.156 0.000 1.731 77 c CB -1.898 40.733 42.510 0.202 0.000 1.852 77 c HN 0.791 nan 8.230 nan 0.000 0.566 78 H N -0.450 118.674 119.070 0.091 0.000 2.592 78 H HA -0.135 4.423 4.556 0.005 0.000 0.323 78 H C -0.503 174.851 175.328 0.042 0.000 1.117 78 H CA 0.488 56.567 56.048 0.052 0.000 1.120 78 H CB -1.533 28.254 29.762 0.042 0.000 1.561 78 H HN 0.473 nan 8.280 nan 0.000 0.409 79 L N -0.244 121.032 121.223 0.088 0.000 2.424 79 L HA 0.440 4.783 4.340 0.005 0.000 0.258 79 L C 0.227 177.103 176.870 0.010 0.000 0.995 79 L CA -0.959 53.913 54.840 0.054 0.000 0.821 79 L CB 2.198 44.289 42.059 0.053 0.000 1.383 79 L HN 0.260 nan 8.230 nan 0.000 0.410 80 S N -0.414 115.279 115.700 -0.012 0.000 2.580 80 S HA 0.096 4.569 4.470 0.005 0.000 0.274 80 S C 1.037 175.564 174.600 -0.122 0.000 1.329 80 S CA -0.624 57.543 58.200 -0.055 0.000 1.036 80 S CB 1.085 64.260 63.200 -0.042 0.000 0.919 80 S HN 0.710 nan 8.310 nan 0.000 0.515 81 c N 3.317 121.764 118.600 -0.254 0.000 2.419 81 c HA -0.003 4.570 4.570 0.005 0.000 0.283 81 c C 3.018 176.849 174.090 -0.432 0.000 1.373 81 c CA 0.948 56.948 56.329 -0.549 0.000 1.781 81 c CB -1.907 39.821 42.510 -1.305 0.000 1.886 81 c HN 0.999 nan 8.230 nan 0.000 0.520 82 S N 1.147 116.712 115.700 -0.225 0.000 2.399 82 S HA -0.122 4.351 4.470 0.005 0.000 0.231 82 S C 1.995 176.572 174.600 -0.039 0.000 1.022 82 S CA 1.449 59.597 58.200 -0.087 0.000 0.983 82 S CB -0.229 62.946 63.200 -0.041 0.000 0.803 82 S HN 0.642 nan 8.310 nan 0.000 0.480 83 A N 0.843 123.638 122.820 -0.042 0.000 2.121 83 A HA 0.180 4.502 4.320 0.005 0.000 0.218 83 A C 1.823 179.417 177.584 0.018 0.000 1.154 83 A CA 0.871 52.906 52.037 -0.004 0.000 0.679 83 A CB -0.488 18.515 19.000 0.004 0.000 0.795 83 A HN 0.610 nan 8.150 nan 0.000 0.458 84 L N -0.941 120.291 121.223 0.014 0.000 2.611 84 L HA 0.202 4.545 4.340 0.005 0.000 0.229 84 L C 0.853 177.786 176.870 0.105 0.000 1.137 84 L CA 0.066 54.951 54.840 0.074 0.000 0.901 84 L CB -0.027 42.105 42.059 0.122 0.000 1.098 84 L HN 0.316 nan 8.230 nan 0.000 0.456 85 L N -1.003 120.269 121.223 0.083 0.000 2.959 85 L HA 0.229 4.572 4.340 0.005 0.000 0.259 85 L C 0.498 177.406 176.870 0.064 0.000 1.185 85 L CA -0.137 54.762 54.840 0.098 0.000 0.998 85 L CB 0.292 42.426 42.059 0.125 0.000 1.337 85 L HN 0.268 nan 8.230 nan 0.000 0.555 86 Q N 0.175 120.005 119.800 0.051 0.000 2.368 86 Q HA 0.035 4.378 4.340 0.005 0.000 0.237 86 Q C 0.119 176.148 176.000 0.049 0.000 0.987 86 Q CA -0.402 55.424 55.803 0.039 0.000 0.896 86 Q CB 1.340 30.098 28.738 0.032 0.000 1.241 86 Q HN 0.015 nan 8.270 nan 0.000 0.485 87 D N 0.255 120.673 120.400 0.030 0.000 2.183 87 D HA -0.098 4.545 4.640 0.005 0.000 0.203 87 D C 0.173 176.514 176.300 0.067 0.000 0.969 87 D CA 0.891 54.903 54.000 0.021 0.000 0.842 87 D CB 0.086 40.862 40.800 -0.039 0.000 0.957 87 D HN 0.358 nan 8.370 nan 0.000 0.484 88 N N 1.196 119.927 118.700 0.052 0.000 2.430 88 N HA 0.020 4.763 4.740 0.005 0.000 0.265 88 N C 0.853 176.406 175.510 0.072 0.000 1.100 88 N CA -0.083 53.007 53.050 0.067 0.000 0.961 88 N CB 0.850 39.356 38.487 0.033 0.000 1.075 88 N HN 0.122 nan 8.380 nan 0.000 0.478 89 I N 1.507 122.129 120.570 0.087 0.000 3.810 89 I HA 0.201 4.374 4.170 0.005 0.000 0.322 89 I C 1.584 177.698 176.117 -0.005 0.000 1.288 89 I CA -0.282 61.029 61.300 0.019 0.000 1.143 89 I CB 0.063 38.017 38.000 -0.075 0.000 1.012 89 I HN 0.339 nan 8.210 nan 0.000 0.423 90 A N 2.083 124.903 122.820 0.001 0.000 1.892 90 A HA -0.244 4.079 4.320 0.005 0.000 0.218 90 A C 1.924 179.498 177.584 -0.017 0.000 1.188 90 A CA 2.430 54.457 52.037 -0.018 0.000 0.631 90 A CB -0.668 18.326 19.000 -0.010 0.000 0.822 90 A HN 0.510 nan 8.150 nan 0.000 0.447 91 D N -0.247 120.156 120.400 0.005 0.000 2.144 91 D HA 0.002 4.645 4.640 0.005 0.000 0.200 91 D C 2.192 178.511 176.300 0.032 0.000 0.978 91 D CA 1.421 55.430 54.000 0.016 0.000 0.833 91 D CB -0.444 40.371 40.800 0.025 0.000 0.961 91 D HN 0.447 nan 8.370 nan 0.000 0.470 92 A N 0.540 123.392 122.820 0.054 0.000 1.969 92 A HA -0.093 4.230 4.320 0.005 0.000 0.218 92 A C 2.474 180.144 177.584 0.143 0.000 1.169 92 A CA 0.851 52.965 52.037 0.128 0.000 0.635 92 A CB -0.517 18.550 19.000 0.112 0.000 0.810 92 A HN 0.137 nan 8.150 nan 0.000 0.445 93 V N -0.361 119.577 119.914 0.039 0.000 2.379 93 V HA -0.177 3.946 4.120 0.005 0.000 0.245 93 V C 3.031 178.993 176.094 -0.220 0.000 1.044 93 V CA 1.702 63.929 62.300 -0.122 0.000 1.036 93 V CB -0.963 30.758 31.823 -0.171 0.000 0.664 93 V HN 0.599 nan 8.190 nan 0.000 0.453 94 A N -1.174 121.569 122.820 -0.128 0.000 1.902 94 A HA -0.296 4.027 4.320 0.005 0.000 0.217 94 A C 2.408 179.937 177.584 -0.092 0.000 1.181 94 A CA 2.173 54.139 52.037 -0.118 0.000 0.623 94 A CB -1.186 17.786 19.000 -0.046 0.000 0.818 94 A HN 0.598 nan 8.150 nan 0.000 0.443 95 c N -0.864 117.714 118.600 -0.037 0.000 2.440 95 c HA 0.180 4.753 4.570 0.005 0.000 0.278 95 c C 3.169 177.198 174.090 -0.102 0.000 1.295 95 c CA 1.017 57.342 56.329 -0.007 0.000 1.738 95 c CB -1.296 41.255 42.510 0.069 0.000 1.987 95 c HN 0.669 nan 8.230 nan 0.000 0.492 96 A N 0.243 122.979 122.820 -0.139 0.000 1.933 96 A HA -0.169 4.153 4.320 0.005 0.000 0.218 96 A C 2.196 179.705 177.584 -0.125 0.000 1.175 96 A CA 1.769 53.701 52.037 -0.175 0.000 0.628 96 A CB -0.538 18.039 19.000 -0.705 0.000 0.814 96 A HN 0.757 nan 8.150 nan 0.000 0.444 97 K N -0.893 119.338 120.400 -0.282 0.000 2.057 97 K HA -0.159 4.164 4.320 0.005 0.000 0.206 97 K C 2.319 178.921 176.600 0.003 0.000 1.050 97 K CA 1.445 57.565 56.287 -0.279 0.000 0.935 97 K CB -0.137 31.936 32.500 -0.712 0.000 0.715 97 K HN 0.332 nan 8.250 nan 0.000 0.439 98 R N 1.407 121.884 120.500 -0.039 0.000 2.091 98 R HA -0.113 4.230 4.340 0.005 0.000 0.238 98 R C 1.861 178.135 176.300 -0.045 0.000 1.136 98 R CA 1.465 57.591 56.100 0.043 0.000 0.959 98 R CB -0.860 29.500 30.300 0.100 0.000 0.856 98 R HN -0.024 nan 8.270 nan 0.000 0.437 99 V N 0.700 120.388 119.914 -0.377 0.000 2.287 99 V HA -0.241 3.882 4.120 0.005 0.000 0.248 99 V C 2.279 178.195 176.094 -0.297 0.000 1.053 99 V CA 1.918 63.722 62.300 -0.826 0.000 1.027 99 V CB -0.703 30.399 31.823 -1.202 0.000 0.646 99 V HN 0.470 nan 8.190 nan 0.000 0.447 100 V N -1.432 118.450 119.914 -0.053 0.000 3.305 100 V HA -0.017 4.106 4.120 0.005 0.000 0.269 100 V C 2.117 178.258 176.094 0.078 0.000 1.157 100 V CA 1.213 63.543 62.300 0.049 0.000 1.157 100 V CB -1.011 30.924 31.823 0.186 0.000 0.772 100 V HN 0.434 nan 8.190 nan 0.000 0.498 101 R N 0.437 121.004 120.500 0.111 0.000 2.307 101 R HA 0.096 4.439 4.340 0.005 0.000 0.199 101 R C 0.153 176.489 176.300 0.060 0.000 1.000 101 R CA 0.389 56.549 56.100 0.101 0.000 1.023 101 R CB -0.144 30.238 30.300 0.138 0.000 0.908 101 R HN 0.541 nan 8.270 nan 0.000 0.473 102 D N 0.144 120.577 120.400 0.055 0.000 2.354 102 D HA 0.068 4.711 4.640 0.005 0.000 0.247 102 D C -1.224 175.076 176.300 -0.001 0.000 1.138 102 D CA -1.988 52.040 54.000 0.047 0.000 0.958 102 D CB 0.674 41.530 40.800 0.093 0.000 1.144 102 D HN -0.174 nan 8.370 nan 0.000 0.458 103 P HA -0.252 nan 4.420 nan 0.000 0.217 103 P C 1.012 178.288 177.300 -0.041 0.000 1.162 103 P CA 1.584 64.670 63.100 -0.022 0.000 0.901 103 P CB 0.269 31.959 31.700 -0.018 0.000 0.793 104 Q N -0.697 119.072 119.800 -0.051 0.000 2.234 104 Q HA -0.025 4.318 4.340 0.005 0.000 0.206 104 Q C 1.468 177.402 176.000 -0.110 0.000 0.980 104 Q CA 1.024 56.785 55.803 -0.070 0.000 0.869 104 Q CB -0.569 28.121 28.738 -0.081 0.000 0.912 104 Q HN 0.371 nan 8.270 nan 0.000 0.436 105 G N 0.873 109.604 108.800 -0.116 0.000 2.547 105 G HA2 -0.371 3.591 3.960 0.005 0.000 0.271 105 G HA3 -0.371 3.591 3.960 0.005 0.000 0.271 105 G C 0.455 175.223 174.900 -0.220 0.000 1.209 105 G CA 0.085 45.091 45.100 -0.156 0.000 0.959 105 G HN 0.354 nan 8.290 nan 0.000 0.563 106 I N 1.468 121.799 120.570 -0.399 0.000 2.567 106 I HA -0.023 4.150 4.170 0.005 0.000 0.257 106 I C 2.614 178.481 176.117 -0.417 0.000 1.184 106 I CA 1.968 62.925 61.300 -0.573 0.000 1.451 106 I CB -0.206 37.012 38.000 -1.303 0.000 1.089 106 I HN 0.492 nan 8.210 nan 0.000 0.441 107 R N 0.318 120.620 120.500 -0.330 0.000 2.341 107 R HA -0.039 4.304 4.340 0.005 0.000 0.213 107 R C 2.237 178.556 176.300 0.032 0.000 1.082 107 R CA 0.730 56.830 56.100 -0.001 0.000 1.017 107 R CB -0.455 29.864 30.300 0.033 0.000 0.860 107 R HN 0.474 nan 8.270 nan 0.000 0.473 108 A N 0.853 123.611 122.820 -0.103 0.000 1.940 108 A HA -0.142 4.181 4.320 0.005 0.000 0.219 108 A C 0.448 177.899 177.584 -0.222 0.000 1.176 108 A CA 0.721 52.594 52.037 -0.273 0.000 0.631 108 A CB -0.227 18.393 19.000 -0.634 0.000 0.814 108 A HN 0.304 nan 8.150 nan 0.000 0.446 109 W N 0.123 121.427 121.300 0.005 0.000 2.358 109 W HA 0.368 5.030 4.660 0.004 0.000 0.307 109 W C 0.741 177.346 176.519 0.144 0.000 1.203 109 W CA -0.717 56.679 57.345 0.086 0.000 1.279 109 W CB 1.028 30.556 29.460 0.114 0.000 1.264 109 W HN 0.009 nan 8.180 nan 0.000 0.474 110 V N 3.800 123.881 119.914 0.279 0.000 2.407 110 V HA -0.312 3.810 4.120 0.005 0.000 0.248 110 V C 2.313 178.520 176.094 0.189 0.000 1.055 110 V CA 2.426 64.844 62.300 0.197 0.000 1.049 110 V CB -1.041 30.854 31.823 0.119 0.000 0.662 110 V HN 0.736 nan 8.190 nan 0.000 0.455 111 A N -0.868 122.087 122.820 0.226 0.000 1.978 111 A HA -0.286 4.037 4.320 0.005 0.000 0.220 111 A C 1.932 179.581 177.584 0.110 0.000 1.170 111 A CA 1.905 54.026 52.037 0.140 0.000 0.636 111 A CB -0.858 18.259 19.000 0.196 0.000 0.810 111 A HN 0.755 nan 8.150 nan 0.000 0.448 112 W N 0.799 122.150 121.300 0.084 0.000 2.355 112 W HA -0.177 4.486 4.660 0.005 0.000 0.309 112 W C 2.357 178.868 176.519 -0.012 0.000 1.206 112 W CA 1.986 59.346 57.345 0.026 0.000 1.284 112 W CB -0.138 29.351 29.460 0.049 0.000 1.145 112 W HN 0.263 nan 8.180 nan 0.000 0.502 113 R N -0.080 120.494 120.500 0.123 0.000 2.073 113 R HA -0.174 4.169 4.340 0.005 0.000 0.234 113 R C 1.893 178.057 176.300 -0.225 0.000 1.134 113 R CA 1.710 57.764 56.100 -0.077 0.000 0.952 113 R CB -0.904 29.454 30.300 0.097 0.000 0.850 113 R HN 0.222 nan 8.270 nan 0.000 0.433 114 N N 0.652 119.256 118.700 -0.159 0.000 2.142 114 N HA -0.125 4.618 4.740 0.005 0.000 0.186 114 N C 1.303 176.611 175.510 -0.337 0.000 1.023 114 N CA 1.322 54.247 53.050 -0.209 0.000 0.852 114 N CB -0.036 38.352 38.487 -0.166 0.000 0.998 114 N HN 0.269 nan 8.380 nan 0.000 0.424 115 R N -1.405 118.834 120.500 -0.434 0.000 2.476 115 R HA 0.337 4.680 4.340 0.005 0.000 0.276 115 R C 0.647 176.680 176.300 -0.444 0.000 0.941 115 R CA -0.047 55.706 56.100 -0.578 0.000 1.088 115 R CB 0.552 30.168 30.300 -1.141 0.000 1.216 115 R HN 0.193 nan 8.270 nan 0.000 0.533 116 c N -0.558 117.696 118.600 -0.576 0.000 3.054 116 c HA 0.116 4.689 4.570 0.005 0.000 0.527 116 c C 1.004 174.615 174.090 -0.799 0.000 1.347 116 c CA -0.349 55.600 56.329 -0.633 0.000 2.453 116 c CB 0.065 42.058 42.510 -0.863 0.000 3.406 116 c HN 0.390 nan 8.230 nan 0.000 0.562 117 Q N 2.177 121.238 119.800 -1.231 0.000 2.286 117 Q HA 0.018 4.361 4.340 0.005 0.000 0.290 117 Q C 0.019 175.775 176.000 -0.407 0.000 1.049 117 Q CA 0.977 56.194 55.803 -0.977 0.000 0.923 117 Q CB -0.139 28.092 28.738 -0.844 0.000 1.183 117 Q HN 0.670 nan 8.270 nan 0.000 0.383 118 N N 1.759 120.326 118.700 -0.223 0.000 2.714 118 N HA -0.243 4.500 4.740 0.005 0.000 0.250 118 N C -1.048 174.400 175.510 -0.102 0.000 1.117 118 N CA 0.629 53.612 53.050 -0.112 0.000 0.719 118 N CB -0.473 37.958 38.487 -0.093 0.000 1.081 118 N HN 0.558 nan 8.380 nan 0.000 0.557 119 R N 0.252 120.683 120.500 -0.115 0.000 2.873 119 R HA 0.276 4.619 4.340 0.005 0.000 0.264 119 R C -0.662 175.635 176.300 -0.006 0.000 1.026 119 R CA -0.861 55.200 56.100 -0.066 0.000 1.002 119 R CB 0.841 31.091 30.300 -0.084 0.000 1.174 119 R HN -0.020 nan 8.270 nan 0.000 0.488 120 D N 2.302 122.712 120.400 0.016 0.000 2.402 120 D HA 0.045 4.688 4.640 0.005 0.000 0.235 120 D C 0.848 177.198 176.300 0.082 0.000 1.226 120 D CA -0.081 53.940 54.000 0.036 0.000 0.918 120 D CB 0.931 41.740 40.800 0.014 0.000 1.043 120 D HN 0.391 nan 8.370 nan 0.000 0.506 121 V N 1.930 121.929 119.914 0.143 0.000 3.633 121 V HA 0.165 4.288 4.120 0.005 0.000 0.283 121 V C 2.008 178.255 176.094 0.256 0.000 1.305 121 V CA -0.033 62.451 62.300 0.307 0.000 1.153 121 V CB -0.445 31.583 31.823 0.342 0.000 0.950 121 V HN 0.275 nan 8.190 nan 0.000 0.432 122 R N 1.897 122.468 120.500 0.119 0.000 2.103 122 R HA -0.260 4.083 4.340 0.005 0.000 0.242 122 R C 2.454 178.785 176.300 0.053 0.000 1.142 122 R CA 2.414 58.565 56.100 0.085 0.000 0.960 122 R CB -0.494 29.833 30.300 0.045 0.000 0.858 122 R HN 0.887 nan 8.270 nan 0.000 0.439 123 Q N -0.446 119.329 119.800 -0.042 0.000 2.308 123 Q HA -0.225 4.118 4.340 0.005 0.000 0.209 123 Q C 1.163 177.080 176.000 -0.139 0.000 0.985 123 Q CA 1.753 57.473 55.803 -0.138 0.000 0.881 123 Q CB -0.458 28.122 28.738 -0.263 0.000 0.917 123 Q HN 0.440 nan 8.270 nan 0.000 0.443 124 Y N 0.906 121.253 120.300 0.078 0.000 2.373 124 Y HA -0.056 4.496 4.550 0.004 0.000 0.293 124 Y C 2.205 178.141 175.900 0.060 0.000 1.129 124 Y CA 1.122 59.276 58.100 0.090 0.000 1.226 124 Y CB 0.335 38.871 38.460 0.127 0.000 1.000 124 Y HN 0.247 nan 8.280 nan 0.000 0.549 125 V N -3.703 116.319 119.914 0.181 0.000 3.528 125 V HA 0.203 4.326 4.120 0.005 0.000 0.294 125 V C 0.320 176.454 176.094 0.066 0.000 1.404 125 V CA -0.361 62.007 62.300 0.112 0.000 1.065 125 V CB -0.184 31.706 31.823 0.112 0.000 0.904 125 V HN -0.063 nan 8.190 nan 0.000 0.435 126 Q N 2.032 121.862 119.800 0.051 0.000 2.300 126 Q HA 0.371 4.714 4.340 0.005 0.000 0.280 126 Q C 1.456 177.469 176.000 0.022 0.000 1.033 126 Q CA 1.355 57.175 55.803 0.028 0.000 0.903 126 Q CB 0.413 29.158 28.738 0.012 0.000 1.195 126 Q HN 0.986 nan 8.270 nan 0.000 0.386 127 G N 1.812 110.623 108.800 0.019 0.000 2.184 127 G HA2 -0.329 3.633 3.960 0.005 0.000 0.264 127 G HA3 -0.329 3.633 3.960 0.005 0.000 0.264 127 G C 0.744 175.653 174.900 0.016 0.000 0.975 127 G CA 0.266 45.375 45.100 0.015 0.000 0.642 127 G HN 0.664 nan 8.290 nan 0.000 0.536 128 c N 0.550 119.163 118.600 0.021 0.000 2.618 128 c HA 0.541 5.114 4.570 0.005 0.000 0.264 128 c C 2.299 176.399 174.090 0.016 0.000 1.334 128 c CA 0.548 56.888 56.329 0.017 0.000 1.731 128 c CB -0.932 41.590 42.510 0.019 0.000 1.852 128 c HN 2.072 nan 8.230 nan 0.000 0.566 129 G N 1.313 110.124 108.800 0.018 0.000 2.198 129 G HA2 -0.152 3.811 3.960 0.005 0.000 0.257 129 G HA3 -0.152 3.811 3.960 0.005 0.000 0.257 129 G C 0.018 174.930 174.900 0.020 0.000 1.042 129 G CA 0.609 45.719 45.100 0.017 0.000 0.791 129 G HN 0.950 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.929 119.914 0.026 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.843 31.823 0.034 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556