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 1ge2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcALS 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 0.000 176.579 176.600 -0.034 0.000 0.988 1 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 1 K CB 0.000 32.384 32.500 -0.193 0.000 1.064 2 V N 5.112 124.992 119.914 -0.055 0.000 2.313 2 V HA 0.411 4.534 4.120 0.005 0.000 0.278 2 V C -0.263 175.854 176.094 0.038 0.000 1.017 2 V CA -0.656 61.674 62.300 0.051 0.000 0.823 2 V CB 0.325 32.174 31.823 0.043 0.000 1.010 2 V HN 0.573 nan 8.190 nan 0.000 0.443 3 F N 2.271 122.230 119.950 0.015 0.000 2.496 3 F HA 0.218 4.747 4.527 0.004 0.000 0.344 3 F C 1.242 177.031 175.800 -0.018 0.000 1.155 3 F CA 0.198 58.173 58.000 -0.042 0.000 1.302 3 F CB 0.609 39.522 39.000 -0.145 0.000 1.159 3 F HN 0.449 nan 8.300 nan 0.000 0.595 4 E N 1.879 122.153 120.200 0.124 0.000 2.277 4 E HA 0.167 4.520 4.350 0.005 0.000 0.274 4 E C 0.893 177.462 176.600 -0.051 0.000 1.022 4 E CA -0.635 55.809 56.400 0.072 0.000 0.853 4 E CB 1.459 31.181 29.700 0.037 0.000 1.086 4 E HN 0.568 nan 8.360 nan 0.000 0.397 5 R N 1.760 122.213 120.500 -0.079 0.000 2.196 5 R HA -0.281 4.062 4.340 0.005 0.000 0.234 5 R C 1.794 177.996 176.300 -0.164 0.000 1.113 5 R CA 2.704 58.671 56.100 -0.222 0.000 0.899 5 R CB -0.678 29.658 30.300 0.059 0.000 0.863 5 R HN 0.694 nan 8.270 nan 0.000 0.430 6 c N 0.545 119.118 118.600 -0.046 0.000 2.422 6 c HA -0.054 4.519 4.570 0.005 0.000 0.279 6 c C 2.595 176.674 174.090 -0.017 0.000 1.305 6 c CA 0.911 57.226 56.329 -0.023 0.000 1.757 6 c CB -1.022 41.489 42.510 0.003 0.000 1.962 6 c HN 0.669 nan 8.230 nan 0.000 0.499 7 E N 0.470 120.674 120.200 0.008 0.000 2.072 7 E HA -0.220 4.133 4.350 0.005 0.000 0.191 7 E C 2.064 178.730 176.600 0.110 0.000 0.985 7 E CA 1.054 57.501 56.400 0.077 0.000 0.801 7 E CB -0.157 29.610 29.700 0.111 0.000 0.750 7 E HN 0.528 nan 8.360 nan 0.000 0.452 8 L N 0.890 122.116 121.223 0.005 0.000 2.056 8 L HA -0.029 4.314 4.340 0.005 0.000 0.207 8 L C 2.293 179.018 176.870 -0.241 0.000 1.078 8 L CA 2.081 56.732 54.840 -0.315 0.000 0.749 8 L CB -0.726 40.953 42.059 -0.632 0.000 0.901 8 L HN 0.141 nan 8.230 nan 0.000 0.433 9 A N -0.268 122.457 122.820 -0.158 0.000 1.917 9 A HA -0.251 4.072 4.320 0.005 0.000 0.219 9 A C 2.440 179.994 177.584 -0.050 0.000 1.182 9 A CA 2.045 54.035 52.037 -0.078 0.000 0.633 9 A CB -0.566 18.419 19.000 -0.026 0.000 0.819 9 A HN 0.532 nan 8.150 nan 0.000 0.448 10 R N -1.276 119.204 120.500 -0.034 0.000 2.090 10 R HA -0.046 4.297 4.340 0.005 0.000 0.228 10 R C 2.228 178.512 176.300 -0.027 0.000 1.110 10 R CA 1.595 57.686 56.100 -0.016 0.000 0.973 10 R CB -0.610 29.692 30.300 0.003 0.000 0.869 10 R HN 0.531 nan 8.270 nan 0.000 0.440 11 T N 1.685 116.217 114.554 -0.037 0.000 2.788 11 T HA -0.076 4.276 4.350 0.005 0.000 0.268 11 T C 1.868 176.502 174.700 -0.109 0.000 1.044 11 T CA 0.970 63.043 62.100 -0.045 0.000 1.139 11 T CB -0.074 68.785 68.868 -0.015 0.000 0.867 11 T HN 0.124 nan 8.240 nan 0.000 0.454 12 L N 0.425 121.555 121.223 -0.155 0.000 2.109 12 L HA -0.022 4.321 4.340 0.005 0.000 0.207 12 L C 2.662 179.456 176.870 -0.127 0.000 1.086 12 L CA 1.185 55.918 54.840 -0.177 0.000 0.760 12 L CB -0.392 41.557 42.059 -0.183 0.000 0.910 12 L HN 0.198 nan 8.230 nan 0.000 0.437 13 K N 0.365 120.725 120.400 -0.068 0.000 2.057 13 K HA -0.179 4.143 4.320 0.005 0.000 0.207 13 K C 2.272 178.854 176.600 -0.031 0.000 1.049 13 K CA 1.324 57.594 56.287 -0.028 0.000 0.931 13 K CB 0.007 32.505 32.500 -0.003 0.000 0.714 13 K HN 0.112 nan 8.250 nan 0.000 0.440 14 R N 0.163 120.642 120.500 -0.035 0.000 2.120 14 R HA -0.063 4.280 4.340 0.005 0.000 0.234 14 R C 1.847 178.123 176.300 -0.041 0.000 1.123 14 R CA 1.135 57.219 56.100 -0.027 0.000 0.975 14 R CB -0.192 30.096 30.300 -0.020 0.000 0.866 14 R HN 0.276 nan 8.270 nan 0.000 0.446 15 L N -0.113 121.067 121.223 -0.073 0.000 2.612 15 L HA 0.164 4.506 4.340 0.005 0.000 0.230 15 L C 0.881 177.684 176.870 -0.112 0.000 1.140 15 L CA 0.220 55.001 54.840 -0.099 0.000 0.896 15 L CB 0.141 42.117 42.059 -0.138 0.000 1.065 15 L HN 0.378 nan 8.230 nan 0.000 0.447 16 G N -0.173 108.586 108.800 -0.069 0.000 2.198 16 G HA2 -0.283 3.679 3.960 0.005 0.000 0.257 16 G HA3 -0.283 3.679 3.960 0.005 0.000 0.257 16 G C 0.765 175.655 174.900 -0.017 0.000 1.042 16 G CA 0.207 45.294 45.100 -0.021 0.000 0.791 16 G HN 0.168 nan 8.290 nan 0.000 0.502 17 M N -0.036 119.496 119.600 -0.113 0.000 2.514 17 M HA 0.126 4.609 4.480 0.005 0.000 0.258 17 M C 0.889 177.293 176.300 0.173 0.000 1.119 17 M CA 0.222 55.412 55.300 -0.183 0.000 1.111 17 M CB -0.429 31.785 32.600 -0.642 0.000 1.390 17 M HN 0.239 nan 8.290 nan 0.000 0.475 18 D N 1.421 121.905 120.400 0.140 0.000 2.357 18 D HA 0.291 4.934 4.640 0.005 0.000 0.265 18 D C 1.156 177.574 176.300 0.197 0.000 1.334 18 D CA 1.131 55.244 54.000 0.188 0.000 0.984 18 D CB -0.117 40.749 40.800 0.110 0.000 1.077 18 D HN 0.585 nan 8.370 nan 0.000 0.514 19 G N 3.572 112.522 108.800 0.250 0.000 2.141 19 G HA2 -0.329 3.634 3.960 0.005 0.000 0.242 19 G HA3 -0.329 3.634 3.960 0.005 0.000 0.242 19 G C 0.263 175.268 174.900 0.176 0.000 0.982 19 G CA 0.017 45.216 45.100 0.166 0.000 0.662 19 G HN 0.576 nan 8.290 nan 0.000 0.527 20 Y N 2.447 122.875 120.300 0.213 0.000 2.729 20 Y HA 0.321 4.873 4.550 0.005 0.000 0.331 20 Y C 1.536 177.524 175.900 0.146 0.000 1.208 20 Y CA 0.596 58.805 58.100 0.183 0.000 1.521 20 Y CB 0.365 38.970 38.460 0.242 0.000 1.233 20 Y HN 0.361 nan 8.280 nan 0.000 0.539 21 R N 3.919 124.155 120.500 -0.440 0.000 3.516 21 R HA -0.215 4.127 4.340 0.005 0.000 0.271 21 R C 1.047 177.277 176.300 -0.117 0.000 1.098 21 R CA 0.990 56.927 56.100 -0.271 0.000 0.732 21 R CB -2.300 27.872 30.300 -0.214 0.000 1.152 21 R HN 1.448 nan 8.270 nan 0.000 0.455 22 G N -0.590 108.166 108.800 -0.074 0.000 2.162 22 G HA2 -0.332 3.631 3.960 0.005 0.000 0.260 22 G HA3 -0.332 3.631 3.960 0.005 0.000 0.260 22 G C 0.283 175.153 174.900 -0.050 0.000 0.976 22 G CA 0.373 45.444 45.100 -0.048 0.000 0.655 22 G HN 0.428 nan 8.290 nan 0.000 0.533 23 I N 2.587 123.123 120.570 -0.057 0.000 2.304 23 I HA 0.382 4.554 4.170 0.005 0.000 0.291 23 I C 1.246 177.335 176.117 -0.047 0.000 1.018 23 I CA -0.172 61.014 61.300 -0.191 0.000 1.260 23 I CB 1.367 39.024 38.000 -0.572 0.000 1.390 23 I HN 0.327 nan 8.210 nan 0.000 0.475 24 S N 5.552 121.235 115.700 -0.029 0.000 2.589 24 S HA 0.094 4.567 4.470 0.005 0.000 0.265 24 S C 0.958 175.666 174.600 0.179 0.000 1.342 24 S CA -0.624 57.628 58.200 0.086 0.000 1.005 24 S CB 1.139 64.386 63.200 0.079 0.000 0.909 24 S HN 0.591 nan 8.310 nan 0.000 0.555 25 L N 2.000 123.374 121.223 0.252 0.000 2.083 25 L HA 0.039 4.382 4.340 0.005 0.000 0.209 25 L C 2.687 179.706 176.870 0.248 0.000 1.083 25 L CA 2.299 57.324 54.840 0.308 0.000 0.752 25 L CB -1.610 40.558 42.059 0.182 0.000 0.899 25 L HN 0.971 nan 8.230 nan 0.000 0.433 26 A N -0.766 122.166 122.820 0.187 0.000 1.940 26 A HA -0.225 4.098 4.320 0.005 0.000 0.219 26 A C 2.133 179.816 177.584 0.164 0.000 1.176 26 A CA 1.878 54.035 52.037 0.201 0.000 0.631 26 A CB -0.682 18.439 19.000 0.202 0.000 0.814 26 A HN 0.596 nan 8.150 nan 0.000 0.446 27 N N -1.076 117.694 118.700 0.117 0.000 2.142 27 N HA -0.162 4.580 4.740 0.005 0.000 0.186 27 N C 1.637 177.178 175.510 0.052 0.000 1.023 27 N CA 1.387 54.505 53.050 0.114 0.000 0.852 27 N CB -0.394 38.121 38.487 0.047 0.000 0.998 27 N HN 0.781 nan 8.380 nan 0.000 0.424 28 W N 1.078 122.387 121.300 0.016 0.000 2.363 28 W HA 0.002 4.664 4.660 0.004 0.000 0.296 28 W C 2.389 178.913 176.519 0.009 0.000 1.212 28 W CA 0.102 57.415 57.345 -0.053 0.000 1.260 28 W CB -0.121 29.299 29.460 -0.066 0.000 1.131 28 W HN 0.003 nan 8.180 nan 0.000 0.530 29 M N -0.812 118.921 119.600 0.222 0.000 2.132 29 M HA -0.181 4.302 4.480 0.005 0.000 0.263 29 M C 2.202 178.437 176.300 -0.108 0.000 1.065 29 M CA 1.186 56.545 55.300 0.099 0.000 1.122 29 M CB -1.893 30.776 32.600 0.114 0.000 1.365 29 M HN 0.192 nan 8.290 nan 0.000 0.411 30 c N 0.509 118.898 118.600 -0.350 0.000 2.425 30 c HA -0.141 4.432 4.570 0.005 0.000 0.277 30 c C 2.797 176.856 174.090 -0.052 0.000 1.280 30 c CA 0.742 56.703 56.329 -0.613 0.000 1.744 30 c CB -1.234 41.032 42.510 -0.408 0.000 1.989 30 c HN 0.516 nan 8.230 nan 0.000 0.491 31 L N 2.064 123.339 121.223 0.086 0.000 1.994 31 L HA 0.075 4.418 4.340 0.005 0.000 0.208 31 L C 2.655 179.582 176.870 0.096 0.000 1.071 31 L CA 2.695 57.599 54.840 0.107 0.000 0.745 31 L CB -1.024 40.995 42.059 -0.068 0.000 0.892 31 L HN 0.318 nan 8.230 nan 0.000 0.431 32 A N -0.530 122.387 122.820 0.161 0.000 1.972 32 A HA -0.239 4.084 4.320 0.005 0.000 0.219 32 A C 2.300 179.856 177.584 -0.047 0.000 1.169 32 A CA 1.883 53.976 52.037 0.093 0.000 0.635 32 A CB -0.623 18.426 19.000 0.081 0.000 0.810 32 A HN 0.509 nan 8.150 nan 0.000 0.446 33 K N -0.754 119.552 120.400 -0.157 0.000 2.026 33 K HA -0.168 4.155 4.320 0.005 0.000 0.208 33 K C 1.555 177.768 176.600 -0.645 0.000 1.048 33 K CA 1.939 57.817 56.287 -0.681 0.000 0.929 33 K CB -0.641 31.467 32.500 -0.653 0.000 0.713 33 K HN 0.612 nan 8.250 nan 0.000 0.439 34 W N 1.012 122.233 121.300 -0.132 0.000 2.518 34 W HA 0.066 4.727 4.660 0.002 0.000 0.273 34 W C 2.095 178.595 176.519 -0.033 0.000 1.247 34 W CA 0.266 57.570 57.345 -0.069 0.000 1.288 34 W CB 0.218 29.654 29.460 -0.041 0.000 1.107 34 W HN 0.102 nan 8.180 nan 0.000 0.586 35 E N -0.269 120.012 120.200 0.136 0.000 2.072 35 E HA -0.115 4.237 4.350 0.005 0.000 0.190 35 E C 1.980 178.613 176.600 0.055 0.000 0.982 35 E CA 1.858 58.332 56.400 0.123 0.000 0.803 35 E CB -0.424 29.346 29.700 0.117 0.000 0.755 35 E HN 0.328 nan 8.360 nan 0.000 0.453 36 S N -2.688 112.992 115.700 -0.034 0.000 2.684 36 S HA 0.320 4.793 4.470 0.005 0.000 0.268 36 S C 1.284 175.804 174.600 -0.132 0.000 1.075 36 S CA 0.439 58.607 58.200 -0.053 0.000 1.184 36 S CB 1.062 64.240 63.200 -0.035 0.000 1.129 36 S HN 0.237 nan 8.310 nan 0.000 0.630 37 G N 1.477 110.101 108.800 -0.294 0.000 2.198 37 G HA2 -0.310 3.652 3.960 0.005 0.000 0.257 37 G HA3 -0.310 3.652 3.960 0.005 0.000 0.257 37 G C 0.262 174.957 174.900 -0.342 0.000 1.042 37 G CA 0.018 44.842 45.100 -0.461 0.000 0.791 37 G HN 0.978 nan 8.290 nan 0.000 0.502 38 Y N -3.148 117.095 120.300 -0.093 0.000 4.490 38 Y HA -0.273 4.280 4.550 0.006 0.000 0.233 38 Y C 1.070 176.986 175.900 0.026 0.000 1.101 38 Y CA 0.496 58.563 58.100 -0.056 0.000 2.010 38 Y CB -1.725 36.741 38.460 0.011 0.000 1.622 38 Y HN 0.626 nan 8.280 nan 0.000 0.675 39 N N 1.380 120.137 118.700 0.095 0.000 2.426 39 N HA 0.192 4.934 4.740 0.005 0.000 0.257 39 N C 0.848 176.391 175.510 0.056 0.000 1.002 39 N CA 0.342 53.440 53.050 0.079 0.000 0.942 39 N CB 1.277 39.782 38.487 0.030 0.000 1.112 39 N HN 0.200 nan 8.380 nan 0.000 0.499 40 T N 1.049 115.655 114.554 0.087 0.000 3.035 40 T HA -0.108 4.245 4.350 0.005 0.000 0.268 40 T C 1.066 175.803 174.700 0.062 0.000 1.109 40 T CA 0.821 62.959 62.100 0.063 0.000 1.119 40 T CB -0.181 68.751 68.868 0.105 0.000 0.900 40 T HN 0.687 nan 8.240 nan 0.000 0.503 41 R N 1.047 121.580 120.500 0.054 0.000 2.552 41 R HA 0.710 5.053 4.340 0.005 0.000 0.314 41 R C 0.510 176.837 176.300 0.045 0.000 1.041 41 R CA -0.243 55.892 56.100 0.058 0.000 1.076 41 R CB -0.238 30.089 30.300 0.046 0.000 1.290 41 R HN 0.264 nan 8.270 nan 0.000 0.563 42 A N 1.161 124.003 122.820 0.038 0.000 2.440 42 A HA 0.460 4.783 4.320 0.005 0.000 0.251 42 A C 0.092 177.681 177.584 0.008 0.000 1.089 42 A CA 0.227 52.277 52.037 0.022 0.000 0.779 42 A CB 0.236 19.249 19.000 0.021 0.000 1.022 42 A HN 0.522 nan 8.150 nan 0.000 0.492 43 T N -0.041 114.498 114.554 -0.026 0.000 2.916 43 T HA 0.646 4.999 4.350 0.005 0.000 0.305 43 T C -0.913 173.751 174.700 -0.060 0.000 1.119 43 T CA -0.887 61.148 62.100 -0.109 0.000 1.008 43 T CB 1.345 70.099 68.868 -0.190 0.000 1.129 43 T HN 0.593 nan 8.240 nan 0.000 0.480 44 N N 0.368 119.025 118.700 -0.071 0.000 2.454 44 N HA 0.413 5.156 4.740 0.005 0.000 0.291 44 N C -1.974 173.563 175.510 0.044 0.000 1.079 44 N CA -0.690 52.367 53.050 0.011 0.000 0.893 44 N CB 2.002 40.511 38.487 0.037 0.000 1.512 44 N HN 0.756 nan 8.380 nan 0.000 0.497 45 Y N 2.543 122.815 120.300 -0.047 0.000 2.313 45 Y HA 0.382 4.934 4.550 0.003 0.000 0.332 45 Y C -0.625 175.276 175.900 0.002 0.000 1.071 45 Y CA -0.565 57.517 58.100 -0.029 0.000 1.169 45 Y CB 0.734 39.179 38.460 -0.024 0.000 1.192 45 Y HN 0.441 nan 8.280 nan 0.000 0.487 46 N N 5.512 123.835 118.700 -0.628 0.000 2.501 46 N HA 0.231 4.974 4.740 0.005 0.000 0.245 46 N C 0.146 175.177 175.510 -0.799 0.000 0.974 46 N CA 0.135 52.900 53.050 -0.475 0.000 0.941 46 N CB 1.892 40.237 38.487 -0.236 0.000 1.122 46 N HN 0.882 nan 8.380 nan 0.000 0.507 47 A N 2.177 124.662 122.820 -0.558 0.000 2.015 47 A HA -0.021 4.302 4.320 0.005 0.000 0.219 47 A C 1.999 179.482 177.584 -0.168 0.000 1.163 47 A CA 1.693 53.534 52.037 -0.328 0.000 0.646 47 A CB -0.444 18.548 19.000 -0.013 0.000 0.806 47 A HN 0.654 nan 8.150 nan 0.000 0.448 48 G N 0.532 109.245 108.800 -0.144 0.000 2.404 48 G HA2 -0.193 3.770 3.960 0.005 0.000 0.215 48 G HA3 -0.193 3.770 3.960 0.005 0.000 0.215 48 G C 1.082 175.936 174.900 -0.076 0.000 1.174 48 G CA 1.290 46.343 45.100 -0.078 0.000 0.780 48 G HN 0.688 nan 8.290 nan 0.000 0.537 49 D N -1.110 119.225 120.400 -0.109 0.000 2.440 49 D HA 0.060 4.703 4.640 0.005 0.000 0.216 49 D C 0.800 177.044 176.300 -0.093 0.000 1.150 49 D CA -0.505 53.446 54.000 -0.083 0.000 0.832 49 D CB -0.192 40.567 40.800 -0.067 0.000 0.992 49 D HN 0.243 nan 8.370 nan 0.000 0.502 50 R N 0.246 120.655 120.500 -0.152 0.000 3.627 50 R HA -0.161 4.182 4.340 0.005 0.000 0.281 50 R C -0.049 176.250 176.300 -0.001 0.000 1.140 50 R CA 0.936 56.993 56.100 -0.073 0.000 0.761 50 R CB -2.485 27.866 30.300 0.085 0.000 1.181 50 R HN 0.518 nan 8.270 nan 0.000 0.472 51 S N -1.453 114.185 115.700 -0.103 0.000 2.747 51 S HA 0.760 5.233 4.470 0.005 0.000 0.300 51 S C 0.090 174.720 174.600 0.050 0.000 1.121 51 S CA -0.591 57.617 58.200 0.013 0.000 0.995 51 S CB 2.715 65.909 63.200 -0.011 0.000 1.113 51 S HN 0.101 nan 8.310 nan 0.000 0.547 52 T N 1.418 116.071 114.554 0.166 0.000 2.912 52 T HA 0.464 4.817 4.350 0.005 0.000 0.299 52 T C -1.866 172.898 174.700 0.107 0.000 1.052 52 T CA -0.784 61.373 62.100 0.094 0.000 0.996 52 T CB 1.419 70.294 68.868 0.012 0.000 1.070 52 T HN 0.633 nan 8.240 nan 0.000 0.465 53 D N 1.970 122.376 120.400 0.010 0.000 2.232 53 D HA 0.337 4.980 4.640 0.005 0.000 0.242 53 D C -0.808 175.486 176.300 -0.010 0.000 1.093 53 D CA -0.025 54.056 54.000 0.135 0.000 0.845 53 D CB 1.133 42.026 40.800 0.154 0.000 1.124 53 D HN 0.451 nan 8.370 nan 0.000 0.467 54 Y N 0.492 120.901 120.300 0.181 0.000 2.377 54 Y HA 0.477 5.030 4.550 0.006 0.000 0.339 54 Y C 1.306 177.289 175.900 0.139 0.000 1.011 54 Y CA -0.237 57.951 58.100 0.146 0.000 1.093 54 Y CB 2.065 40.608 38.460 0.138 0.000 1.201 54 Y HN 0.647 nan 8.280 nan 0.000 0.455 55 G N 2.057 110.996 108.800 0.232 0.000 2.698 55 G HA2 -0.322 3.641 3.960 0.005 0.000 0.233 55 G HA3 -0.322 3.641 3.960 0.005 0.000 0.233 55 G C 0.653 175.574 174.900 0.034 0.000 1.352 55 G CA 0.030 45.207 45.100 0.129 0.000 0.879 55 G HN 0.869 nan 8.290 nan 0.000 0.567 56 I N -0.557 119.948 120.570 -0.109 0.000 2.423 56 I HA 0.007 4.180 4.170 0.005 0.000 0.254 56 I C 2.002 177.884 176.117 -0.391 0.000 1.151 56 I CA 1.817 62.934 61.300 -0.305 0.000 1.421 56 I CB -0.153 37.544 38.000 -0.505 0.000 1.079 56 I HN 0.409 nan 8.210 nan 0.000 0.431 57 F N 0.072 120.053 119.950 0.053 0.000 2.678 57 F HA 0.192 4.722 4.527 0.005 0.000 0.305 57 F C 0.573 176.503 175.800 0.218 0.000 1.090 57 F CA -0.524 57.497 58.000 0.036 0.000 1.272 57 F CB 0.323 39.348 39.000 0.041 0.000 1.060 57 F HN -0.052 nan 8.300 nan 0.000 0.576 58 Q N 1.358 121.357 119.800 0.332 0.000 2.443 58 Q HA -0.204 4.139 4.340 0.005 0.000 0.337 58 Q C -0.334 175.942 176.000 0.460 0.000 1.401 58 Q CA 0.672 56.678 55.803 0.340 0.000 0.943 58 Q CB -1.852 27.056 28.738 0.283 0.000 1.177 58 Q HN 0.522 nan 8.270 nan 0.000 0.394 59 I N 1.248 122.095 120.570 0.461 0.000 2.471 59 I HA 0.049 4.222 4.170 0.005 0.000 0.286 59 I C 1.303 177.694 176.117 0.457 0.000 1.079 59 I CA 0.006 61.555 61.300 0.415 0.000 1.398 59 I CB 0.530 38.728 38.000 0.331 0.000 1.403 59 I HN 0.169 nan 8.210 nan 0.000 0.530 60 N N 4.046 123.038 118.700 0.488 0.000 2.513 60 N HA -0.026 4.717 4.740 0.005 0.000 0.268 60 N C 1.090 176.857 175.510 0.427 0.000 1.180 60 N CA 0.047 53.372 53.050 0.458 0.000 0.948 60 N CB 1.198 39.937 38.487 0.419 0.000 1.083 60 N HN 0.717 nan 8.380 nan 0.000 0.455 61 S N 3.520 119.416 115.700 0.326 0.000 2.481 61 S HA -0.110 4.363 4.470 0.005 0.000 0.231 61 S C 1.767 176.370 174.600 0.005 0.000 0.996 61 S CA 0.415 58.734 58.200 0.199 0.000 0.942 61 S CB -0.024 63.333 63.200 0.261 0.000 0.768 61 S HN 0.721 nan 8.310 nan 0.000 0.520 62 R N -0.015 120.412 120.500 -0.121 0.000 2.120 62 R HA -0.058 4.285 4.340 0.005 0.000 0.234 62 R C 1.078 176.980 176.300 -0.663 0.000 1.123 62 R CA 1.718 57.535 56.100 -0.471 0.000 0.975 62 R CB -0.177 29.650 30.300 -0.789 0.000 0.866 62 R HN 0.653 nan 8.270 nan 0.000 0.446 63 Y N -3.795 116.315 120.300 -0.317 0.000 2.512 63 Y HA 0.173 4.725 4.550 0.004 0.000 0.268 63 Y C 1.063 176.459 175.900 -0.841 0.000 1.102 63 Y CA -0.589 57.089 58.100 -0.704 0.000 1.261 63 Y CB 0.147 37.922 38.460 -1.142 0.000 1.250 63 Y HN 0.012 nan 8.280 nan 0.000 0.506 64 W N -0.068 121.323 121.300 0.152 0.000 2.808 64 W HA 0.319 4.981 4.660 0.004 0.000 0.266 64 W C 0.434 176.981 176.519 0.048 0.000 1.247 64 W CA -0.109 57.290 57.345 0.091 0.000 1.440 64 W CB 0.478 29.995 29.460 0.095 0.000 1.040 64 W HN 0.007 nan 8.180 nan 0.000 0.606 65 c N -0.749 117.965 118.600 0.189 0.000 3.241 65 c HA 0.651 5.223 4.570 0.005 0.000 0.312 65 c C -0.768 173.321 174.090 -0.001 0.000 1.350 65 c CA -1.342 55.031 56.329 0.075 0.000 1.415 65 c CB 1.005 43.533 42.510 0.030 0.000 1.770 65 c HN 0.144 nan 8.230 nan 0.000 0.466 66 N N 0.893 119.573 118.700 -0.033 0.000 2.419 66 N HA 0.530 5.273 4.740 0.005 0.000 0.277 66 N C -0.069 175.401 175.510 -0.065 0.000 1.006 66 N CA -0.079 52.947 53.050 -0.039 0.000 0.923 66 N CB 1.125 39.596 38.487 -0.027 0.000 1.140 66 N HN 0.868 nan 8.380 nan 0.000 0.488 67 D N 1.949 122.327 120.400 -0.036 0.000 2.527 67 D HA 0.189 4.832 4.640 0.005 0.000 0.224 67 D C 1.100 177.412 176.300 0.020 0.000 1.217 67 D CA 0.147 54.137 54.000 -0.017 0.000 0.819 67 D CB -0.447 40.374 40.800 0.036 0.000 1.061 67 D HN 0.697 nan 8.370 nan 0.000 0.515 68 G N 2.116 110.921 108.800 0.008 0.000 2.205 68 G HA2 -0.422 3.540 3.960 0.005 0.000 0.269 68 G HA3 -0.422 3.540 3.960 0.005 0.000 0.269 68 G C 0.858 175.771 174.900 0.022 0.000 0.977 68 G CA 1.123 46.230 45.100 0.010 0.000 0.652 68 G HN 0.639 nan 8.290 nan 0.000 0.539 69 K N -0.730 119.696 120.400 0.043 0.000 2.469 69 K HA 0.348 4.671 4.320 0.005 0.000 0.204 69 K C -0.077 176.563 176.600 0.066 0.000 1.047 69 K CA 0.170 56.488 56.287 0.053 0.000 1.072 69 K CB 0.548 33.084 32.500 0.061 0.000 0.863 69 K HN 0.154 nan 8.250 nan 0.000 0.530 70 T N 3.864 118.448 114.554 0.050 0.000 2.753 70 T HA 0.288 4.641 4.350 0.005 0.000 0.297 70 T C -2.658 172.034 174.700 -0.013 0.000 0.981 70 T CA -1.581 60.538 62.100 0.032 0.000 0.956 70 T CB 1.322 70.201 68.868 0.019 0.000 0.936 70 T HN -0.003 nan 8.240 nan 0.000 0.463 71 P HA 0.158 nan 4.420 nan 0.000 0.258 71 P C 1.083 178.348 177.300 -0.060 0.000 1.172 71 P CA 0.803 63.886 63.100 -0.028 0.000 0.762 71 P CB 0.134 31.824 31.700 -0.018 0.000 0.764 72 G N 2.527 111.295 108.800 -0.055 0.000 2.258 72 G HA2 -0.188 3.774 3.960 0.005 0.000 0.274 72 G HA3 -0.188 3.774 3.960 0.005 0.000 0.274 72 G C 0.518 175.353 174.900 -0.109 0.000 1.021 72 G CA 0.067 45.125 45.100 -0.070 0.000 0.798 72 G HN 0.844 nan 8.290 nan 0.000 0.507 73 A N -1.146 121.603 122.820 -0.118 0.000 2.332 73 A HA 0.810 5.133 4.320 0.005 0.000 0.258 73 A C 0.945 178.449 177.584 -0.135 0.000 1.087 73 A CA 0.331 52.267 52.037 -0.168 0.000 0.802 73 A CB 0.881 19.798 19.000 -0.139 0.000 1.042 73 A HN 1.803 nan 8.150 nan 0.000 0.489 74 V N -0.844 118.969 119.914 -0.168 0.000 3.234 74 V HA 0.737 4.860 4.120 0.005 0.000 0.317 74 V C -0.057 175.974 176.094 -0.106 0.000 1.147 74 V CA -0.856 61.372 62.300 -0.121 0.000 1.037 74 V CB 1.830 33.580 31.823 -0.122 0.000 1.148 74 V HN 0.821 nan 8.190 nan 0.000 0.455 75 N N -0.315 118.342 118.700 -0.071 0.000 2.726 75 N HA 0.478 5.221 4.740 0.005 0.000 0.253 75 N C 0.491 176.007 175.510 0.010 0.000 1.530 75 N CA 0.252 53.289 53.050 -0.021 0.000 0.772 75 N CB 1.030 39.513 38.487 -0.008 0.000 1.220 75 N HN 0.985 nan 8.380 nan 0.000 0.508 76 A N 0.044 122.861 122.820 -0.004 0.000 1.972 76 A HA -0.107 4.216 4.320 0.005 0.000 0.219 76 A C 1.878 179.578 177.584 0.194 0.000 1.169 76 A CA 1.280 53.359 52.037 0.071 0.000 0.635 76 A CB -0.417 18.571 19.000 -0.020 0.000 0.810 76 A HN 0.632 nan 8.150 nan 0.000 0.446 77 c N -1.715 117.035 118.600 0.250 0.000 2.618 77 c HA 0.503 5.076 4.570 0.005 0.000 0.264 77 c C 1.691 175.845 174.090 0.106 0.000 1.334 77 c CA -0.142 56.303 56.329 0.192 0.000 1.731 77 c CB -1.449 41.186 42.510 0.208 0.000 1.852 77 c HN 1.171 nan 8.230 nan 0.000 0.566 78 A N 0.216 123.085 122.820 0.081 0.000 2.610 78 A HA -0.180 4.142 4.320 0.005 0.000 0.299 78 A C -0.135 177.471 177.584 0.037 0.000 1.487 78 A CA 0.816 52.880 52.037 0.046 0.000 0.743 78 A CB -1.986 17.037 19.000 0.038 0.000 1.070 78 A HN 0.654 nan 8.150 nan 0.000 0.439 79 L N -0.603 120.643 121.223 0.038 0.000 2.393 79 L HA 0.686 5.029 4.340 0.005 0.000 0.260 79 L C 0.612 177.478 176.870 -0.005 0.000 1.002 79 L CA -0.348 54.505 54.840 0.021 0.000 0.818 79 L CB 2.227 44.307 42.059 0.035 0.000 1.369 79 L HN 0.532 nan 8.230 nan 0.000 0.412 80 S N -0.386 115.299 115.700 -0.024 0.000 2.545 80 S HA 0.101 4.574 4.470 0.005 0.000 0.275 80 S C 1.078 175.612 174.600 -0.110 0.000 1.299 80 S CA -0.710 57.455 58.200 -0.058 0.000 1.048 80 S CB 1.024 64.198 63.200 -0.043 0.000 0.938 80 S HN 0.716 nan 8.310 nan 0.000 0.496 81 c N 3.707 122.171 118.600 -0.227 0.000 2.401 81 c HA -0.056 4.517 4.570 0.005 0.000 0.286 81 c C 3.030 176.918 174.090 -0.336 0.000 1.332 81 c CA 1.143 57.191 56.329 -0.469 0.000 1.795 81 c CB -2.001 39.809 42.510 -1.166 0.000 1.922 81 c HN 1.010 nan 8.230 nan 0.000 0.520 82 S N 1.108 116.704 115.700 -0.173 0.000 2.383 82 S HA -0.155 4.317 4.470 0.005 0.000 0.229 82 S C 2.025 176.619 174.600 -0.010 0.000 1.030 82 S CA 1.543 59.715 58.200 -0.047 0.000 1.002 82 S CB -0.281 62.908 63.200 -0.018 0.000 0.829 82 S HN 0.652 nan 8.310 nan 0.000 0.467 83 A N 0.979 123.787 122.820 -0.020 0.000 2.076 83 A HA 0.106 4.429 4.320 0.005 0.000 0.220 83 A C 1.910 179.512 177.584 0.030 0.000 1.160 83 A CA 1.134 53.175 52.037 0.007 0.000 0.653 83 A CB -0.581 18.422 19.000 0.006 0.000 0.801 83 A HN 0.624 nan 8.150 nan 0.000 0.455 84 L N -1.032 120.212 121.223 0.035 0.000 2.612 84 L HA 0.189 4.532 4.340 0.005 0.000 0.230 84 L C 0.662 177.609 176.870 0.129 0.000 1.140 84 L CA 0.087 54.983 54.840 0.094 0.000 0.896 84 L CB -0.049 42.092 42.059 0.136 0.000 1.065 84 L HN 0.303 nan 8.230 nan 0.000 0.447 85 L N -0.602 120.686 121.223 0.109 0.000 3.202 85 L HA 0.266 4.609 4.340 0.005 0.000 0.278 85 L C 0.236 177.150 176.870 0.073 0.000 1.268 85 L CA -0.097 54.812 54.840 0.115 0.000 1.034 85 L CB 0.361 42.509 42.059 0.150 0.000 1.407 85 L HN 0.253 nan 8.230 nan 0.000 0.581 86 Q N -0.145 119.690 119.800 0.059 0.000 2.221 86 Q HA 0.104 4.447 4.340 0.005 0.000 0.242 86 Q C 0.082 176.113 176.000 0.051 0.000 0.940 86 Q CA -0.571 55.259 55.803 0.044 0.000 0.896 86 Q CB 1.840 30.600 28.738 0.036 0.000 1.226 86 Q HN 0.030 nan 8.270 nan 0.000 0.463 87 D N 0.249 120.669 120.400 0.034 0.000 2.149 87 D HA -0.102 4.541 4.640 0.005 0.000 0.201 87 D C 0.177 176.521 176.300 0.073 0.000 0.972 87 D CA 0.919 54.936 54.000 0.027 0.000 0.835 87 D CB 0.119 40.903 40.800 -0.027 0.000 0.966 87 D HN 0.355 nan 8.370 nan 0.000 0.476 88 N N 1.114 119.847 118.700 0.056 0.000 2.442 88 N HA 0.018 4.761 4.740 0.005 0.000 0.265 88 N C 0.907 176.458 175.510 0.069 0.000 1.138 88 N CA -0.074 53.018 53.050 0.069 0.000 0.956 88 N CB 0.914 39.422 38.487 0.035 0.000 1.067 88 N HN 0.113 nan 8.380 nan 0.000 0.474 89 I N 1.475 122.092 120.570 0.078 0.000 3.793 89 I HA 0.195 4.367 4.170 0.005 0.000 0.315 89 I C 1.693 177.802 176.117 -0.014 0.000 1.275 89 I CA -0.208 61.097 61.300 0.010 0.000 1.214 89 I CB 0.066 38.015 38.000 -0.084 0.000 1.018 89 I HN 0.352 nan 8.210 nan 0.000 0.439 90 A N 1.957 124.772 122.820 -0.008 0.000 1.917 90 A HA -0.241 4.082 4.320 0.005 0.000 0.219 90 A C 1.931 179.500 177.584 -0.025 0.000 1.182 90 A CA 2.379 54.399 52.037 -0.028 0.000 0.633 90 A CB -0.631 18.357 19.000 -0.020 0.000 0.819 90 A HN 0.508 nan 8.150 nan 0.000 0.448 91 D N -0.311 120.088 120.400 -0.002 0.000 2.149 91 D HA 0.032 4.675 4.640 0.005 0.000 0.201 91 D C 2.206 178.520 176.300 0.023 0.000 0.972 91 D CA 1.321 55.324 54.000 0.006 0.000 0.835 91 D CB -0.383 40.428 40.800 0.017 0.000 0.966 91 D HN 0.444 nan 8.370 nan 0.000 0.476 92 A N 0.606 123.454 122.820 0.048 0.000 1.969 92 A HA -0.095 4.227 4.320 0.005 0.000 0.218 92 A C 2.470 180.139 177.584 0.141 0.000 1.169 92 A CA 0.859 52.969 52.037 0.122 0.000 0.635 92 A CB -0.521 18.549 19.000 0.117 0.000 0.810 92 A HN 0.131 nan 8.150 nan 0.000 0.445 93 V N -0.346 119.591 119.914 0.039 0.000 2.453 93 V HA -0.175 3.948 4.120 0.005 0.000 0.247 93 V C 3.010 178.959 176.094 -0.241 0.000 1.048 93 V CA 1.687 63.909 62.300 -0.130 0.000 1.049 93 V CB -0.950 30.763 31.823 -0.183 0.000 0.672 93 V HN 0.594 nan 8.190 nan 0.000 0.457 94 A N -1.332 121.401 122.820 -0.146 0.000 1.933 94 A HA -0.277 4.046 4.320 0.005 0.000 0.218 94 A C 2.378 179.895 177.584 -0.112 0.000 1.175 94 A CA 2.051 54.004 52.037 -0.140 0.000 0.628 94 A CB -1.033 17.925 19.000 -0.069 0.000 0.814 94 A HN 0.598 nan 8.150 nan 0.000 0.444 95 c N -1.036 117.529 118.600 -0.058 0.000 2.486 95 c HA 0.268 4.841 4.570 0.005 0.000 0.279 95 c C 3.144 177.164 174.090 -0.117 0.000 1.302 95 c CA 0.887 57.200 56.329 -0.027 0.000 1.720 95 c CB -1.187 41.356 42.510 0.055 0.000 2.030 95 c HN 0.668 nan 8.230 nan 0.000 0.490 96 A N 0.231 122.968 122.820 -0.139 0.000 2.019 96 A HA -0.155 4.168 4.320 0.005 0.000 0.219 96 A C 2.187 179.685 177.584 -0.144 0.000 1.164 96 A CA 1.632 53.566 52.037 -0.172 0.000 0.644 96 A CB -0.496 18.098 19.000 -0.677 0.000 0.805 96 A HN 0.762 nan 8.150 nan 0.000 0.449 97 K N -0.968 119.247 120.400 -0.309 0.000 2.103 97 K HA -0.110 4.212 4.320 0.005 0.000 0.204 97 K C 2.306 178.900 176.600 -0.009 0.000 1.052 97 K CA 1.257 57.339 56.287 -0.342 0.000 0.945 97 K CB -0.112 31.916 32.500 -0.787 0.000 0.722 97 K HN 0.295 nan 8.250 nan 0.000 0.443 98 R N 1.455 121.923 120.500 -0.053 0.000 2.081 98 R HA -0.093 4.250 4.340 0.005 0.000 0.235 98 R C 1.852 178.119 176.300 -0.055 0.000 1.131 98 R CA 1.342 57.457 56.100 0.024 0.000 0.960 98 R CB -0.811 29.532 30.300 0.071 0.000 0.856 98 R HN -0.033 nan 8.270 nan 0.000 0.436 99 V N 0.593 120.298 119.914 -0.349 0.000 2.295 99 V HA -0.224 3.899 4.120 0.005 0.000 0.246 99 V C 2.263 178.193 176.094 -0.273 0.000 1.049 99 V CA 1.868 63.734 62.300 -0.724 0.000 1.024 99 V CB -0.689 30.473 31.823 -1.101 0.000 0.648 99 V HN 0.442 nan 8.190 nan 0.000 0.447 100 V N -1.093 118.800 119.914 -0.034 0.000 3.380 100 V HA -0.008 4.114 4.120 0.005 0.000 0.268 100 V C 2.204 178.340 176.094 0.071 0.000 1.168 100 V CA 1.592 63.922 62.300 0.050 0.000 1.156 100 V CB -1.021 30.906 31.823 0.173 0.000 0.785 100 V HN 0.439 nan 8.190 nan 0.000 0.487 101 R N 0.238 120.801 120.500 0.105 0.000 2.235 101 R HA 0.006 4.349 4.340 0.005 0.000 0.213 101 R C 0.535 176.864 176.300 0.049 0.000 1.059 101 R CA 0.671 56.827 56.100 0.094 0.000 0.997 101 R CB -0.054 30.323 30.300 0.129 0.000 0.884 101 R HN 0.580 nan 8.270 nan 0.000 0.462 102 D N -0.616 119.810 120.400 0.043 0.000 2.383 102 D HA 0.081 4.724 4.640 0.005 0.000 0.248 102 D C -1.502 174.792 176.300 -0.009 0.000 1.170 102 D CA -1.932 52.089 54.000 0.034 0.000 0.977 102 D CB 0.725 41.570 40.800 0.075 0.000 1.120 102 D HN -0.178 nan 8.370 nan 0.000 0.481 103 P HA -0.201 nan 4.420 nan 0.000 0.217 103 P C 1.020 178.294 177.300 -0.045 0.000 1.158 103 P CA 1.715 64.798 63.100 -0.028 0.000 0.887 103 P CB 0.228 31.912 31.700 -0.026 0.000 0.792 104 Q N -1.414 118.352 119.800 -0.057 0.000 2.224 104 Q HA 0.039 4.382 4.340 0.005 0.000 0.203 104 Q C 1.458 177.389 176.000 -0.116 0.000 0.970 104 Q CA 0.825 56.582 55.803 -0.076 0.000 0.865 104 Q CB -0.484 28.203 28.738 -0.084 0.000 0.922 104 Q HN 0.268 nan 8.270 nan 0.000 0.445 105 G N 1.303 110.032 108.800 -0.118 0.000 2.566 105 G HA2 -0.377 3.586 3.960 0.005 0.000 0.280 105 G HA3 -0.377 3.586 3.960 0.005 0.000 0.280 105 G C 0.518 175.279 174.900 -0.233 0.000 1.225 105 G CA 0.143 45.150 45.100 -0.155 0.000 0.966 105 G HN 0.328 nan 8.290 nan 0.000 0.560 106 I N 1.550 121.859 120.570 -0.435 0.000 2.423 106 I HA -0.032 4.141 4.170 0.005 0.000 0.254 106 I C 2.648 178.398 176.117 -0.611 0.000 1.151 106 I CA 2.034 62.908 61.300 -0.710 0.000 1.421 106 I CB -0.253 36.907 38.000 -1.401 0.000 1.079 106 I HN 0.494 nan 8.210 nan 0.000 0.431 107 R N 0.229 120.453 120.500 -0.460 0.000 2.377 107 R HA -0.027 4.316 4.340 0.005 0.000 0.207 107 R C 2.198 178.507 176.300 0.015 0.000 1.075 107 R CA 0.704 56.755 56.100 -0.081 0.000 1.035 107 R CB -0.447 29.859 30.300 0.010 0.000 0.857 107 R HN 0.460 nan 8.270 nan 0.000 0.475 108 A N 0.606 123.377 122.820 -0.083 0.000 1.978 108 A HA -0.139 4.184 4.320 0.005 0.000 0.220 108 A C 0.380 177.869 177.584 -0.159 0.000 1.170 108 A CA 0.711 52.619 52.037 -0.215 0.000 0.636 108 A CB -0.163 18.514 19.000 -0.537 0.000 0.810 108 A HN 0.302 nan 8.150 nan 0.000 0.448 109 W N -0.055 121.242 121.300 -0.006 0.000 2.316 109 W HA 0.387 5.049 4.660 0.004 0.000 0.308 109 W C 0.664 177.270 176.519 0.146 0.000 1.106 109 W CA -0.794 56.600 57.345 0.082 0.000 1.262 109 W CB 1.243 30.763 29.460 0.101 0.000 1.233 109 W HN -0.022 nan 8.180 nan 0.000 0.447 110 V N 3.715 123.812 119.914 0.304 0.000 2.407 110 V HA -0.318 3.805 4.120 0.005 0.000 0.248 110 V C 2.298 178.518 176.094 0.211 0.000 1.055 110 V CA 2.483 64.914 62.300 0.217 0.000 1.049 110 V CB -1.041 30.864 31.823 0.138 0.000 0.662 110 V HN 0.734 nan 8.190 nan 0.000 0.455 111 A N -0.919 122.049 122.820 0.247 0.000 1.978 111 A HA -0.282 4.040 4.320 0.005 0.000 0.220 111 A C 1.934 179.604 177.584 0.142 0.000 1.170 111 A CA 1.915 54.053 52.037 0.168 0.000 0.636 111 A CB -0.818 18.316 19.000 0.223 0.000 0.810 111 A HN 0.765 nan 8.150 nan 0.000 0.448 112 W N 0.526 121.868 121.300 0.071 0.000 2.379 112 W HA -0.145 4.517 4.660 0.005 0.000 0.307 112 W C 2.294 178.802 176.519 -0.019 0.000 1.200 112 W CA 1.838 59.188 57.345 0.009 0.000 1.297 112 W CB -0.155 29.318 29.460 0.022 0.000 1.140 112 W HN 0.239 nan 8.180 nan 0.000 0.507 113 R N 0.367 121.032 120.500 0.275 0.000 2.096 113 R HA -0.222 4.121 4.340 0.005 0.000 0.240 113 R C 1.997 178.201 176.300 -0.159 0.000 1.139 113 R CA 2.132 58.263 56.100 0.051 0.000 0.952 113 R CB -0.797 29.608 30.300 0.175 0.000 0.854 113 R HN 0.209 nan 8.270 nan 0.000 0.436 114 N N 0.324 118.956 118.700 -0.113 0.000 2.039 114 N HA -0.145 4.598 4.740 0.005 0.000 0.193 114 N C 1.388 176.709 175.510 -0.316 0.000 1.044 114 N CA 1.499 54.440 53.050 -0.183 0.000 0.847 114 N CB -0.138 38.259 38.487 -0.151 0.000 1.030 114 N HN 0.290 nan 8.380 nan 0.000 0.422 115 R N -0.801 119.444 120.500 -0.426 0.000 2.397 115 R HA 0.352 4.695 4.340 0.005 0.000 0.241 115 R C 0.818 176.849 176.300 -0.448 0.000 0.914 115 R CA 0.137 55.891 56.100 -0.576 0.000 1.071 115 R CB -0.270 29.313 30.300 -1.194 0.000 1.116 115 R HN 0.264 nan 8.270 nan 0.000 0.524 116 c N 0.097 118.359 118.600 -0.565 0.000 2.878 116 c HA 0.162 4.734 4.570 0.005 0.000 0.490 116 c C 1.181 174.782 174.090 -0.814 0.000 1.339 116 c CA -0.303 55.645 56.329 -0.635 0.000 2.353 116 c CB 0.076 42.056 42.510 -0.884 0.000 3.174 116 c HN 0.451 nan 8.230 nan 0.000 0.569 117 Q N 2.091 121.163 119.800 -1.212 0.000 2.286 117 Q HA 0.030 4.373 4.340 0.005 0.000 0.290 117 Q C -0.010 175.735 176.000 -0.426 0.000 1.049 117 Q CA 0.840 56.052 55.803 -0.985 0.000 0.923 117 Q CB -0.096 28.134 28.738 -0.847 0.000 1.183 117 Q HN 0.652 nan 8.270 nan 0.000 0.383 118 N N 1.638 120.186 118.700 -0.253 0.000 2.693 118 N HA -0.250 4.493 4.740 0.005 0.000 0.249 118 N C -1.029 174.406 175.510 -0.125 0.000 1.119 118 N CA 0.824 53.794 53.050 -0.134 0.000 0.717 118 N CB -0.406 38.019 38.487 -0.103 0.000 1.071 118 N HN 0.549 nan 8.380 nan 0.000 0.555 119 R N 0.187 120.599 120.500 -0.147 0.000 2.902 119 R HA 0.324 4.666 4.340 0.005 0.000 0.258 119 R C -0.750 175.530 176.300 -0.033 0.000 1.071 119 R CA -0.811 55.232 56.100 -0.094 0.000 1.024 119 R CB 0.802 31.029 30.300 -0.121 0.000 1.184 119 R HN 0.043 nan 8.270 nan 0.000 0.492 120 D N 0.959 121.359 120.400 -0.000 0.000 2.393 120 D HA 0.079 4.722 4.640 0.005 0.000 0.232 120 D C 1.136 177.488 176.300 0.087 0.000 1.192 120 D CA -0.258 53.757 54.000 0.025 0.000 0.882 120 D CB 0.864 41.664 40.800 -0.000 0.000 1.038 120 D HN 0.350 nan 8.370 nan 0.000 0.499 121 V N 1.621 121.629 119.914 0.156 0.000 3.608 121 V HA 0.113 4.236 4.120 0.005 0.000 0.269 121 V C 2.110 178.369 176.094 0.276 0.000 1.245 121 V CA 0.216 62.733 62.300 0.361 0.000 1.138 121 V CB -0.436 31.581 31.823 0.323 0.000 0.841 121 V HN 0.416 nan 8.190 nan 0.000 0.451 122 R N 1.743 122.315 120.500 0.120 0.000 2.119 122 R HA -0.276 4.067 4.340 0.005 0.000 0.246 122 R C 2.518 178.844 176.300 0.043 0.000 1.146 122 R CA 2.588 58.735 56.100 0.079 0.000 0.962 122 R CB -0.478 29.845 30.300 0.038 0.000 0.863 122 R HN 0.897 nan 8.270 nan 0.000 0.442 123 Q N -0.914 118.852 119.800 -0.056 0.000 2.308 123 Q HA -0.213 4.130 4.340 0.005 0.000 0.209 123 Q C 1.111 177.019 176.000 -0.154 0.000 0.985 123 Q CA 1.688 57.397 55.803 -0.157 0.000 0.881 123 Q CB -0.398 28.160 28.738 -0.301 0.000 0.917 123 Q HN 0.458 nan 8.270 nan 0.000 0.443 124 Y N 0.881 121.230 120.300 0.081 0.000 2.439 124 Y HA -0.014 4.538 4.550 0.004 0.000 0.292 124 Y C 2.051 177.991 175.900 0.066 0.000 1.130 124 Y CA 0.911 59.069 58.100 0.095 0.000 1.254 124 Y CB 0.456 38.995 38.460 0.132 0.000 1.000 124 Y HN 0.216 nan 8.280 nan 0.000 0.554 125 V N -3.583 116.436 119.914 0.175 0.000 3.380 125 V HA 0.243 4.366 4.120 0.005 0.000 0.307 125 V C 0.177 176.311 176.094 0.066 0.000 1.434 125 V CA -0.430 61.936 62.300 0.110 0.000 1.075 125 V CB -0.161 31.728 31.823 0.110 0.000 0.954 125 V HN -0.072 nan 8.190 nan 0.000 0.444 126 Q N 1.865 121.696 119.800 0.050 0.000 2.311 126 Q HA 0.444 4.787 4.340 0.005 0.000 0.272 126 Q C 1.423 177.437 176.000 0.024 0.000 1.012 126 Q CA 1.214 57.035 55.803 0.029 0.000 0.891 126 Q CB 0.743 29.488 28.738 0.012 0.000 1.201 126 Q HN 0.931 nan 8.270 nan 0.000 0.391 127 G N 1.677 110.489 108.800 0.021 0.000 2.205 127 G HA2 -0.331 3.632 3.960 0.005 0.000 0.261 127 G HA3 -0.331 3.632 3.960 0.005 0.000 0.261 127 G C 0.803 175.714 174.900 0.018 0.000 0.980 127 G CA 0.225 45.335 45.100 0.017 0.000 0.632 127 G HN 0.657 nan 8.290 nan 0.000 0.533 128 c N 1.117 119.731 118.600 0.022 0.000 2.539 128 c HA 0.501 5.074 4.570 0.005 0.000 0.271 128 c C 2.374 176.474 174.090 0.017 0.000 1.412 128 c CA 0.618 56.958 56.329 0.019 0.000 1.729 128 c CB -1.172 41.350 42.510 0.020 0.000 1.739 128 c HN 2.083 nan 8.230 nan 0.000 0.570 129 G N 1.035 109.846 108.800 0.018 0.000 2.160 129 G HA2 -0.178 3.785 3.960 0.005 0.000 0.251 129 G HA3 -0.178 3.785 3.960 0.005 0.000 0.251 129 G C 0.082 174.994 174.900 0.020 0.000 1.008 129 G CA 0.658 45.768 45.100 0.017 0.000 0.724 129 G HN 0.908 nan 8.290 nan 0.000 0.514 130 V N 0.000 119.929 119.914 0.025 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 31.844 31.823 0.034 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556