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 1lz4_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS 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 -0.037 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 1 K CB 0.000 32.373 32.500 -0.211 0.000 1.064 2 V N 4.604 124.485 119.914 -0.054 0.000 2.328 2 V HA 0.430 4.552 4.120 0.005 0.000 0.278 2 V C -0.452 175.653 176.094 0.018 0.000 1.021 2 V CA -0.527 61.799 62.300 0.044 0.000 0.838 2 V CB 0.257 32.105 31.823 0.041 0.000 0.999 2 V HN 0.571 nan 8.190 nan 0.000 0.447 3 F N 3.011 122.969 119.950 0.012 0.000 2.418 3 F HA 0.311 4.840 4.527 0.004 0.000 0.341 3 F C 1.188 176.964 175.800 -0.040 0.000 1.120 3 F CA -0.118 57.854 58.000 -0.047 0.000 1.232 3 F CB 0.682 39.602 39.000 -0.133 0.000 1.175 3 F HN 0.435 nan 8.300 nan 0.000 0.569 4 E N 2.092 122.361 120.200 0.114 0.000 2.319 4 E HA 0.150 4.503 4.350 0.005 0.000 0.268 4 E C 1.021 177.583 176.600 -0.063 0.000 1.050 4 E CA -0.471 55.959 56.400 0.051 0.000 0.878 4 E CB 0.918 30.631 29.700 0.023 0.000 1.066 4 E HN 0.602 nan 8.360 nan 0.000 0.406 5 R N 1.510 121.943 120.500 -0.112 0.000 2.115 5 R HA -0.213 4.130 4.340 0.005 0.000 0.239 5 R C 1.803 177.994 176.300 -0.182 0.000 1.133 5 R CA 2.503 58.439 56.100 -0.273 0.000 0.935 5 R CB -0.417 29.866 30.300 -0.029 0.000 0.853 5 R HN 0.602 nan 8.270 nan 0.000 0.433 6 c N 0.500 119.061 118.600 -0.066 0.000 2.446 6 c HA -0.008 4.565 4.570 0.005 0.000 0.279 6 c C 2.533 176.606 174.090 -0.029 0.000 1.366 6 c CA 0.583 56.888 56.329 -0.040 0.000 1.763 6 c CB -0.792 41.712 42.510 -0.011 0.000 1.929 6 c HN 0.656 nan 8.230 nan 0.000 0.509 7 E N 0.904 121.105 120.200 0.001 0.000 2.077 7 E HA -0.238 4.115 4.350 0.005 0.000 0.193 7 E C 2.068 178.721 176.600 0.088 0.000 0.989 7 E CA 1.157 57.599 56.400 0.071 0.000 0.800 7 E CB -0.201 29.568 29.700 0.115 0.000 0.746 7 E HN 0.527 nan 8.360 nan 0.000 0.452 8 L N 1.037 122.247 121.223 -0.021 0.000 2.046 8 L HA -0.071 4.272 4.340 0.005 0.000 0.208 8 L C 2.356 179.072 176.870 -0.256 0.000 1.077 8 L CA 2.163 56.781 54.840 -0.370 0.000 0.747 8 L CB -0.761 40.884 42.059 -0.690 0.000 0.896 8 L HN 0.179 nan 8.230 nan 0.000 0.432 9 A N -0.222 122.497 122.820 -0.168 0.000 1.883 9 A HA -0.249 4.074 4.320 0.005 0.000 0.217 9 A C 2.425 179.975 177.584 -0.057 0.000 1.186 9 A CA 2.023 54.008 52.037 -0.086 0.000 0.624 9 A CB -0.602 18.374 19.000 -0.039 0.000 0.822 9 A HN 0.517 nan 8.150 nan 0.000 0.444 10 R N -1.066 119.410 120.500 -0.040 0.000 2.081 10 R HA -0.088 4.255 4.340 0.005 0.000 0.235 10 R C 2.304 178.587 176.300 -0.029 0.000 1.131 10 R CA 1.764 57.852 56.100 -0.019 0.000 0.960 10 R CB -0.796 29.503 30.300 -0.002 0.000 0.856 10 R HN 0.560 nan 8.270 nan 0.000 0.436 11 T N 1.828 116.357 114.554 -0.040 0.000 2.684 11 T HA -0.109 4.244 4.350 0.005 0.000 0.267 11 T C 1.919 176.562 174.700 -0.094 0.000 1.036 11 T CA 1.128 63.200 62.100 -0.047 0.000 1.148 11 T CB -0.194 68.653 68.868 -0.035 0.000 0.863 11 T HN 0.134 nan 8.240 nan 0.000 0.436 12 L N 0.598 121.738 121.223 -0.137 0.000 2.042 12 L HA -0.134 4.209 4.340 0.005 0.000 0.210 12 L C 2.698 179.504 176.870 -0.107 0.000 1.076 12 L CA 1.437 56.188 54.840 -0.149 0.000 0.749 12 L CB -0.522 41.449 42.059 -0.147 0.000 0.893 12 L HN 0.241 nan 8.230 nan 0.000 0.432 13 K N 0.515 120.880 120.400 -0.058 0.000 2.032 13 K HA -0.243 4.080 4.320 0.005 0.000 0.209 13 K C 2.539 179.120 176.600 -0.032 0.000 1.048 13 K CA 2.087 58.358 56.287 -0.026 0.000 0.927 13 K CB -0.094 32.403 32.500 -0.004 0.000 0.712 13 K HN 0.207 nan 8.250 nan 0.000 0.441 14 R N 0.900 121.380 120.500 -0.034 0.000 2.152 14 R HA -0.014 4.329 4.340 0.005 0.000 0.232 14 R C 2.062 178.336 176.300 -0.043 0.000 1.117 14 R CA 1.703 57.786 56.100 -0.028 0.000 0.981 14 R CB -1.256 29.032 30.300 -0.019 0.000 0.870 14 R HN 0.272 nan 8.270 nan 0.000 0.451 15 L N -0.208 120.971 121.223 -0.073 0.000 2.612 15 L HA 0.263 4.606 4.340 0.005 0.000 0.230 15 L C 1.415 178.211 176.870 -0.124 0.000 1.140 15 L CA 0.526 55.305 54.840 -0.102 0.000 0.896 15 L CB 0.105 42.086 42.059 -0.131 0.000 1.065 15 L HN 0.600 nan 8.230 nan 0.000 0.447 16 G N -0.257 108.493 108.800 -0.083 0.000 2.160 16 G HA2 -0.276 3.687 3.960 0.005 0.000 0.244 16 G HA3 -0.276 3.687 3.960 0.005 0.000 0.244 16 G C 0.760 175.624 174.900 -0.060 0.000 1.022 16 G CA 0.179 45.253 45.100 -0.044 0.000 0.741 16 G HN 0.143 nan 8.290 nan 0.000 0.508 17 M N -0.016 119.501 119.600 -0.139 0.000 2.476 17 M HA 0.124 4.607 4.480 0.005 0.000 0.262 17 M C 0.934 177.303 176.300 0.116 0.000 1.111 17 M CA 0.316 55.484 55.300 -0.220 0.000 1.127 17 M CB -0.522 31.714 32.600 -0.607 0.000 1.376 17 M HN 0.286 nan 8.290 nan 0.000 0.465 18 D N 1.095 121.567 120.400 0.120 0.000 2.349 18 D HA 0.301 4.944 4.640 0.005 0.000 0.266 18 D C 1.184 177.594 176.300 0.183 0.000 1.293 18 D CA 1.396 55.502 54.000 0.177 0.000 0.926 18 D CB 0.106 40.971 40.800 0.108 0.000 1.090 18 D HN 0.561 nan 8.370 nan 0.000 0.502 19 G N 3.550 112.480 108.800 0.216 0.000 2.176 19 G HA2 -0.336 3.627 3.960 0.005 0.000 0.253 19 G HA3 -0.336 3.627 3.960 0.005 0.000 0.253 19 G C 0.280 175.277 174.900 0.160 0.000 0.979 19 G CA 0.115 45.302 45.100 0.144 0.000 0.641 19 G HN 0.602 nan 8.290 nan 0.000 0.530 20 Y N 2.582 122.986 120.300 0.173 0.000 2.745 20 Y HA 0.321 4.874 4.550 0.005 0.000 0.335 20 Y C 1.487 177.465 175.900 0.130 0.000 1.212 20 Y CA 0.551 58.742 58.100 0.151 0.000 1.535 20 Y CB 0.337 38.897 38.460 0.166 0.000 1.220 20 Y HN 0.339 nan 8.280 nan 0.000 0.531 21 R N 4.053 124.293 120.500 -0.434 0.000 3.516 21 R HA -0.211 4.132 4.340 0.005 0.000 0.271 21 R C 1.001 177.228 176.300 -0.123 0.000 1.098 21 R CA 0.960 56.894 56.100 -0.277 0.000 0.732 21 R CB -2.255 27.911 30.300 -0.223 0.000 1.152 21 R HN 1.413 nan 8.270 nan 0.000 0.455 22 G N -0.571 108.179 108.800 -0.083 0.000 2.148 22 G HA2 -0.327 3.636 3.960 0.005 0.000 0.254 22 G HA3 -0.327 3.636 3.960 0.005 0.000 0.254 22 G C 0.249 175.113 174.900 -0.060 0.000 0.981 22 G CA 0.395 45.462 45.100 -0.056 0.000 0.670 22 G HN 0.437 nan 8.290 nan 0.000 0.528 23 I N 2.367 122.907 120.570 -0.050 0.000 2.312 23 I HA 0.392 4.565 4.170 0.005 0.000 0.290 23 I C 1.172 177.273 176.117 -0.028 0.000 1.008 23 I CA -0.291 60.898 61.300 -0.185 0.000 1.226 23 I CB 1.476 39.148 38.000 -0.546 0.000 1.371 23 I HN 0.313 nan 8.210 nan 0.000 0.468 24 S N 5.528 121.209 115.700 -0.031 0.000 2.576 24 S HA 0.066 4.539 4.470 0.005 0.000 0.272 24 S C 1.000 175.695 174.600 0.158 0.000 1.352 24 S CA -0.606 57.641 58.200 0.079 0.000 1.021 24 S CB 1.072 64.315 63.200 0.072 0.000 0.887 24 S HN 0.624 nan 8.310 nan 0.000 0.542 25 L N 2.155 123.513 121.223 0.224 0.000 2.079 25 L HA 0.027 4.369 4.340 0.005 0.000 0.210 25 L C 2.613 179.624 176.870 0.236 0.000 1.081 25 L CA 2.372 57.384 54.840 0.288 0.000 0.752 25 L CB -1.598 40.567 42.059 0.177 0.000 0.896 25 L HN 0.953 nan 8.230 nan 0.000 0.433 26 A N -0.644 122.282 122.820 0.176 0.000 1.978 26 A HA -0.230 4.093 4.320 0.005 0.000 0.220 26 A C 2.147 179.823 177.584 0.152 0.000 1.170 26 A CA 1.879 54.031 52.037 0.192 0.000 0.636 26 A CB -0.751 18.364 19.000 0.192 0.000 0.810 26 A HN 0.638 nan 8.150 nan 0.000 0.448 27 N N -1.100 117.661 118.700 0.102 0.000 2.142 27 N HA -0.163 4.580 4.740 0.005 0.000 0.186 27 N C 1.626 177.127 175.510 -0.015 0.000 1.023 27 N CA 1.429 54.521 53.050 0.069 0.000 0.852 27 N CB -0.368 38.085 38.487 -0.057 0.000 0.998 27 N HN 0.776 nan 8.380 nan 0.000 0.424 28 W N 1.209 122.512 121.300 0.004 0.000 2.363 28 W HA 0.017 4.679 4.660 0.004 0.000 0.296 28 W C 2.419 178.961 176.519 0.037 0.000 1.212 28 W CA 0.167 57.490 57.345 -0.037 0.000 1.260 28 W CB -0.138 29.290 29.460 -0.053 0.000 1.131 28 W HN 0.009 nan 8.180 nan 0.000 0.530 29 M N -0.828 118.918 119.600 0.243 0.000 2.086 29 M HA -0.197 4.286 4.480 0.005 0.000 0.261 29 M C 2.223 178.495 176.300 -0.047 0.000 1.067 29 M CA 1.246 56.638 55.300 0.153 0.000 1.116 29 M CB -1.921 30.784 32.600 0.176 0.000 1.348 29 M HN 0.191 nan 8.290 nan 0.000 0.407 30 c N 0.717 119.146 118.600 -0.286 0.000 2.413 30 c HA -0.184 4.389 4.570 0.005 0.000 0.276 30 c C 2.848 176.887 174.090 -0.085 0.000 1.236 30 c CA 1.048 57.021 56.329 -0.594 0.000 1.735 30 c CB -1.274 40.990 42.510 -0.411 0.000 2.031 30 c HN 0.535 nan 8.230 nan 0.000 0.474 31 L N 2.036 123.305 121.223 0.077 0.000 1.970 31 L HA -0.015 4.328 4.340 0.005 0.000 0.212 31 L C 2.701 179.616 176.870 0.076 0.000 1.071 31 L CA 2.825 57.727 54.840 0.104 0.000 0.751 31 L CB -0.984 41.050 42.059 -0.042 0.000 0.889 31 L HN 0.360 nan 8.230 nan 0.000 0.432 32 A N -0.726 122.172 122.820 0.131 0.000 1.940 32 A HA -0.259 4.064 4.320 0.005 0.000 0.219 32 A C 2.442 179.951 177.584 -0.126 0.000 1.176 32 A CA 2.015 54.069 52.037 0.027 0.000 0.631 32 A CB -0.715 18.327 19.000 0.070 0.000 0.814 32 A HN 0.491 nan 8.150 nan 0.000 0.446 33 K N -0.927 119.322 120.400 -0.253 0.000 2.002 33 K HA -0.197 4.126 4.320 0.005 0.000 0.209 33 K C 1.824 178.028 176.600 -0.660 0.000 1.048 33 K CA 1.922 57.751 56.287 -0.764 0.000 0.930 33 K CB -0.365 31.663 32.500 -0.788 0.000 0.714 33 K HN 0.715 nan 8.250 nan 0.000 0.438 34 W N 1.370 122.581 121.300 -0.149 0.000 2.518 34 W HA -0.011 4.650 4.660 0.002 0.000 0.273 34 W C 2.243 178.734 176.519 -0.047 0.000 1.247 34 W CA -0.167 57.129 57.345 -0.083 0.000 1.288 34 W CB 0.174 29.599 29.460 -0.058 0.000 1.107 34 W HN 0.138 nan 8.180 nan 0.000 0.586 35 E N -0.177 120.096 120.200 0.121 0.000 2.046 35 E HA -0.119 4.234 4.350 0.005 0.000 0.190 35 E C 1.986 178.616 176.600 0.050 0.000 0.982 35 E CA 1.856 58.321 56.400 0.108 0.000 0.800 35 E CB -0.442 29.316 29.700 0.097 0.000 0.756 35 E HN 0.318 nan 8.360 nan 0.000 0.449 36 S N -2.397 113.283 115.700 -0.034 0.000 2.744 36 S HA 0.315 4.788 4.470 0.005 0.000 0.265 36 S C 1.270 175.802 174.600 -0.114 0.000 1.065 36 S CA 0.528 58.699 58.200 -0.048 0.000 1.191 36 S CB 1.016 64.196 63.200 -0.033 0.000 1.150 36 S HN 0.248 nan 8.310 nan 0.000 0.646 37 G N 1.326 109.965 108.800 -0.268 0.000 2.176 37 G HA2 -0.290 3.673 3.960 0.005 0.000 0.252 37 G HA3 -0.290 3.673 3.960 0.005 0.000 0.252 37 G C 0.240 174.985 174.900 -0.258 0.000 1.024 37 G CA 0.055 44.926 45.100 -0.382 0.000 0.755 37 G HN 0.942 nan 8.290 nan 0.000 0.507 38 Y N -2.888 117.359 120.300 -0.089 0.000 3.929 38 Y HA -0.186 4.368 4.550 0.006 0.000 0.225 38 Y C 0.772 176.691 175.900 0.032 0.000 1.200 38 Y CA 0.418 58.481 58.100 -0.061 0.000 1.791 38 Y CB -2.238 36.221 38.460 -0.002 0.000 1.561 38 Y HN 0.668 nan 8.280 nan 0.000 0.657 39 N N 0.710 119.471 118.700 0.102 0.000 2.444 39 N HA 0.298 5.040 4.740 0.005 0.000 0.262 39 N C 0.993 176.543 175.510 0.068 0.000 0.974 39 N CA 0.341 53.444 53.050 0.089 0.000 0.933 39 N CB 1.184 39.697 38.487 0.044 0.000 1.137 39 N HN 0.237 nan 8.380 nan 0.000 0.498 40 T N -0.018 114.595 114.554 0.099 0.000 3.035 40 T HA -0.044 4.309 4.350 0.005 0.000 0.268 40 T C 1.772 176.519 174.700 0.077 0.000 1.109 40 T CA 1.332 63.480 62.100 0.079 0.000 1.119 40 T CB -0.131 68.805 68.868 0.112 0.000 0.900 40 T HN 0.475 nan 8.240 nan 0.000 0.503 41 R N 1.153 121.693 120.500 0.068 0.000 2.276 41 R HA 0.734 5.077 4.340 0.005 0.000 0.196 41 R C 1.474 177.818 176.300 0.073 0.000 0.961 41 R CA 0.624 56.766 56.100 0.070 0.000 1.024 41 R CB -1.101 29.228 30.300 0.049 0.000 0.940 41 R HN 0.801 nan 8.270 nan 0.000 0.480 42 A N 1.652 124.509 122.820 0.062 0.000 2.565 42 A HA 0.433 4.756 4.320 0.005 0.000 0.237 42 A C 0.615 178.231 177.584 0.052 0.000 1.053 42 A CA 0.975 53.042 52.037 0.050 0.000 0.755 42 A CB -0.246 18.779 19.000 0.041 0.000 0.980 42 A HN 0.931 nan 8.150 nan 0.000 0.506 43 T N -0.133 114.430 114.554 0.014 0.000 2.912 43 T HA 0.604 4.957 4.350 0.005 0.000 0.299 43 T C -0.933 173.742 174.700 -0.043 0.000 1.052 43 T CA -0.832 61.226 62.100 -0.069 0.000 0.996 43 T CB 1.500 70.299 68.868 -0.116 0.000 1.070 43 T HN 0.778 nan 8.240 nan 0.000 0.465 44 N N 1.291 119.946 118.700 -0.074 0.000 2.480 44 N HA 0.369 5.112 4.740 0.005 0.000 0.289 44 N C -1.861 173.653 175.510 0.008 0.000 1.073 44 N CA -0.712 52.337 53.050 -0.001 0.000 0.885 44 N CB 1.267 39.767 38.487 0.022 0.000 1.421 44 N HN 0.761 nan 8.380 nan 0.000 0.503 45 Y N 3.353 123.613 120.300 -0.067 0.000 2.316 45 Y HA 0.413 4.965 4.550 0.003 0.000 0.331 45 Y C -0.494 175.395 175.900 -0.018 0.000 1.083 45 Y CA -0.498 57.570 58.100 -0.053 0.000 1.206 45 Y CB 0.669 39.106 38.460 -0.038 0.000 1.195 45 Y HN 0.491 nan 8.280 nan 0.000 0.497 46 N N 6.262 124.576 118.700 -0.643 0.000 2.678 46 N HA 0.219 4.961 4.740 0.005 0.000 0.231 46 N C 0.568 175.605 175.510 -0.788 0.000 1.038 46 N CA 0.354 53.115 53.050 -0.483 0.000 0.932 46 N CB 1.604 39.946 38.487 -0.241 0.000 1.176 46 N HN 0.886 nan 8.380 nan 0.000 0.511 47 A N 2.276 124.749 122.820 -0.578 0.000 1.986 47 A HA -0.136 4.187 4.320 0.005 0.000 0.220 47 A C 2.132 179.610 177.584 -0.176 0.000 1.171 47 A CA 2.027 53.880 52.037 -0.306 0.000 0.640 47 A CB -0.769 18.230 19.000 -0.002 0.000 0.811 47 A HN 0.612 nan 8.150 nan 0.000 0.451 48 G N 0.438 109.146 108.800 -0.154 0.000 2.491 48 G HA2 -0.289 3.674 3.960 0.005 0.000 0.218 48 G HA3 -0.289 3.674 3.960 0.005 0.000 0.218 48 G C 1.097 175.949 174.900 -0.080 0.000 1.180 48 G CA 1.547 46.595 45.100 -0.087 0.000 0.774 48 G HN 0.727 nan 8.290 nan 0.000 0.562 49 D N -1.652 118.677 120.400 -0.119 0.000 2.503 49 D HA 0.064 4.707 4.640 0.005 0.000 0.218 49 D C 0.969 177.210 176.300 -0.099 0.000 1.183 49 D CA -0.440 53.508 54.000 -0.087 0.000 0.827 49 D CB -0.220 40.541 40.800 -0.065 0.000 1.034 49 D HN 0.320 nan 8.370 nan 0.000 0.510 50 R N 0.013 120.417 120.500 -0.161 0.000 3.770 50 R HA -0.146 4.197 4.340 0.005 0.000 0.305 50 R C -0.101 176.185 176.300 -0.024 0.000 1.184 50 R CA 0.985 57.044 56.100 -0.070 0.000 0.823 50 R CB -2.789 27.557 30.300 0.077 0.000 1.285 50 R HN 0.499 nan 8.270 nan 0.000 0.499 51 S N -1.259 114.358 115.700 -0.137 0.000 2.718 51 S HA 0.747 5.219 4.470 0.005 0.000 0.300 51 S C 0.105 174.684 174.600 -0.035 0.000 1.117 51 S CA -0.596 57.585 58.200 -0.032 0.000 1.002 51 S CB 2.788 65.959 63.200 -0.048 0.000 1.092 51 S HN 0.093 nan 8.310 nan 0.000 0.542 52 T N 1.454 116.048 114.554 0.067 0.000 2.893 52 T HA 0.479 4.832 4.350 0.005 0.000 0.293 52 T C -1.692 172.951 174.700 -0.095 0.000 1.027 52 T CA -0.731 61.334 62.100 -0.059 0.000 0.988 52 T CB 1.372 70.137 68.868 -0.171 0.000 1.043 52 T HN 0.643 nan 8.240 nan 0.000 0.461 53 D N 1.823 122.135 120.400 -0.147 0.000 2.232 53 D HA 0.342 4.985 4.640 0.005 0.000 0.242 53 D C -0.940 175.276 176.300 -0.140 0.000 1.093 53 D CA -0.026 53.984 54.000 0.017 0.000 0.845 53 D CB 1.241 42.107 40.800 0.110 0.000 1.124 53 D HN 0.431 nan 8.370 nan 0.000 0.467 54 Y N 0.461 120.874 120.300 0.188 0.000 2.364 54 Y HA 0.477 5.030 4.550 0.006 0.000 0.340 54 Y C 1.173 177.165 175.900 0.153 0.000 0.975 54 Y CA -0.227 57.966 58.100 0.156 0.000 1.089 54 Y CB 2.083 40.630 38.460 0.145 0.000 1.192 54 Y HN 0.667 nan 8.280 nan 0.000 0.454 55 G N 2.093 111.048 108.800 0.258 0.000 2.642 55 G HA2 -0.312 3.651 3.960 0.005 0.000 0.231 55 G HA3 -0.312 3.651 3.960 0.005 0.000 0.231 55 G C 0.643 175.584 174.900 0.068 0.000 1.338 55 G CA -0.001 45.194 45.100 0.158 0.000 0.883 55 G HN 0.823 nan 8.290 nan 0.000 0.570 56 I N -0.836 119.697 120.570 -0.061 0.000 2.361 56 I HA 0.027 4.200 4.170 0.005 0.000 0.251 56 I C 2.030 177.936 176.117 -0.352 0.000 1.133 56 I CA 1.776 62.915 61.300 -0.268 0.000 1.413 56 I CB -0.136 37.573 38.000 -0.485 0.000 1.073 56 I HN 0.372 nan 8.210 nan 0.000 0.424 57 F N 0.518 120.500 119.950 0.054 0.000 2.695 57 F HA 0.209 4.739 4.527 0.005 0.000 0.303 57 F C 0.757 176.670 175.800 0.187 0.000 1.091 57 F CA -0.382 57.626 58.000 0.013 0.000 1.300 57 F CB -0.175 38.832 39.000 0.011 0.000 1.071 57 F HN -0.010 nan 8.300 nan 0.000 0.578 58 Q N 1.048 121.055 119.800 0.344 0.000 2.453 58 Q HA -0.209 4.134 4.340 0.005 0.000 0.330 58 Q C -0.234 176.073 176.000 0.512 0.000 1.417 58 Q CA 0.577 56.596 55.803 0.360 0.000 0.902 58 Q CB -1.908 27.008 28.738 0.295 0.000 1.154 58 Q HN 0.446 nan 8.270 nan 0.000 0.395 59 I N 1.113 121.989 120.570 0.510 0.000 2.496 59 I HA 0.081 4.254 4.170 0.005 0.000 0.285 59 I C 1.258 177.658 176.117 0.471 0.000 1.080 59 I CA -0.057 61.532 61.300 0.483 0.000 1.404 59 I CB 0.612 38.859 38.000 0.412 0.000 1.403 59 I HN 0.160 nan 8.210 nan 0.000 0.539 60 N N 3.979 122.973 118.700 0.489 0.000 2.514 60 N HA 0.015 4.758 4.740 0.005 0.000 0.277 60 N C 0.951 176.701 175.510 0.400 0.000 1.126 60 N CA -0.104 53.209 53.050 0.438 0.000 0.978 60 N CB 1.355 40.099 38.487 0.428 0.000 1.106 60 N HN 0.692 nan 8.380 nan 0.000 0.461 61 S N 3.195 119.078 115.700 0.305 0.000 2.555 61 S HA -0.074 4.399 4.470 0.005 0.000 0.230 61 S C 1.639 176.216 174.600 -0.038 0.000 0.978 61 S CA 0.300 58.618 58.200 0.198 0.000 0.934 61 S CB 0.011 63.399 63.200 0.313 0.000 0.766 61 S HN 0.713 nan 8.310 nan 0.000 0.533 62 R N -0.015 120.344 120.500 -0.234 0.000 2.119 62 R HA 0.024 4.367 4.340 0.005 0.000 0.222 62 R C 1.036 176.854 176.300 -0.803 0.000 1.088 62 R CA 1.292 57.025 56.100 -0.612 0.000 0.984 62 R CB -0.083 29.673 30.300 -0.906 0.000 0.884 62 R HN 0.619 nan 8.270 nan 0.000 0.447 63 Y N -3.425 116.683 120.300 -0.320 0.000 2.589 63 Y HA 0.218 4.770 4.550 0.004 0.000 0.271 63 Y C 1.016 176.436 175.900 -0.799 0.000 1.107 63 Y CA -0.527 57.142 58.100 -0.718 0.000 1.273 63 Y CB -0.036 37.631 38.460 -1.322 0.000 1.266 63 Y HN -0.001 nan 8.280 nan 0.000 0.504 64 W N 0.077 121.456 121.300 0.132 0.000 3.058 64 W HA 0.382 5.044 4.660 0.004 0.000 0.306 64 W C 0.201 176.720 176.519 0.001 0.000 1.188 64 W CA -0.374 57.001 57.345 0.050 0.000 1.651 64 W CB 0.708 30.220 29.460 0.086 0.000 1.051 64 W HN 0.019 nan 8.180 nan 0.000 0.592 65 c N -0.696 118.010 118.600 0.176 0.000 3.090 65 c HA 0.660 5.233 4.570 0.005 0.000 0.305 65 c C -0.638 173.451 174.090 -0.001 0.000 1.292 65 c CA -1.322 55.048 56.329 0.069 0.000 1.482 65 c CB 1.020 43.562 42.510 0.052 0.000 1.897 65 c HN 0.135 nan 8.230 nan 0.000 0.469 66 N N 0.966 119.647 118.700 -0.032 0.000 2.419 66 N HA 0.493 5.236 4.740 0.005 0.000 0.277 66 N C 0.129 175.608 175.510 -0.052 0.000 1.006 66 N CA -0.041 52.988 53.050 -0.034 0.000 0.923 66 N CB 1.123 39.597 38.487 -0.022 0.000 1.140 66 N HN 0.874 nan 8.380 nan 0.000 0.488 67 D N 2.037 122.429 120.400 -0.014 0.000 2.500 67 D HA 0.200 4.843 4.640 0.005 0.000 0.217 67 D C 1.201 177.519 176.300 0.031 0.000 1.159 67 D CA 0.334 54.335 54.000 0.002 0.000 0.828 67 D CB -0.301 40.546 40.800 0.079 0.000 1.039 67 D HN 0.686 nan 8.370 nan 0.000 0.512 68 G N 2.286 111.097 108.800 0.017 0.000 2.562 68 G HA2 -0.483 3.480 3.960 0.005 0.000 0.241 68 G HA3 -0.483 3.480 3.960 0.005 0.000 0.241 68 G C 1.149 176.065 174.900 0.027 0.000 1.120 68 G CA 0.933 46.043 45.100 0.017 0.000 0.673 68 G HN 0.620 nan 8.290 nan 0.000 0.519 69 K N 0.405 120.835 120.400 0.050 0.000 2.404 69 K HA 0.300 4.622 4.320 0.005 0.000 0.194 69 K C 0.237 176.875 176.600 0.064 0.000 1.023 69 K CA 0.837 57.158 56.287 0.056 0.000 1.094 69 K CB 0.157 32.697 32.500 0.067 0.000 0.841 69 K HN 0.277 nan 8.250 nan 0.000 0.523 70 T N 4.687 119.274 114.554 0.054 0.000 2.749 70 T HA 0.228 4.581 4.350 0.005 0.000 0.295 70 T C -2.514 172.179 174.700 -0.012 0.000 0.936 70 T CA -1.469 60.649 62.100 0.030 0.000 1.060 70 T CB 1.172 70.048 68.868 0.014 0.000 0.904 70 T HN 0.131 nan 8.240 nan 0.000 0.500 71 P HA 0.246 nan 4.420 nan 0.000 0.271 71 P C 0.929 178.190 177.300 -0.065 0.000 1.216 71 P CA 0.081 63.163 63.100 -0.029 0.000 0.771 71 P CB 0.322 32.012 31.700 -0.016 0.000 0.864 72 G N 1.713 110.474 108.800 -0.065 0.000 2.321 72 G HA2 -0.119 3.844 3.960 0.005 0.000 0.287 72 G HA3 -0.119 3.844 3.960 0.005 0.000 0.287 72 G C 0.486 175.306 174.900 -0.134 0.000 1.018 72 G CA 0.171 45.221 45.100 -0.084 0.000 0.855 72 G HN 0.880 nan 8.290 nan 0.000 0.507 73 A N -1.339 121.398 122.820 -0.140 0.000 2.296 73 A HA 0.912 5.235 4.320 0.005 0.000 0.264 73 A C 0.721 178.202 177.584 -0.172 0.000 1.097 73 A CA 0.301 52.218 52.037 -0.201 0.000 0.811 73 A CB 1.229 20.140 19.000 -0.148 0.000 1.072 73 A HN 1.979 nan 8.150 nan 0.000 0.495 74 V N -1.241 118.538 119.914 -0.225 0.000 3.040 74 V HA 0.754 4.877 4.120 0.005 0.000 0.312 74 V C -0.719 175.241 176.094 -0.223 0.000 1.115 74 V CA -0.864 61.318 62.300 -0.196 0.000 0.998 74 V CB 2.165 33.879 31.823 -0.182 0.000 1.042 74 V HN 0.838 nan 8.190 nan 0.000 0.433 75 N N 1.705 120.266 118.700 -0.231 0.000 2.918 75 N HA 0.582 5.324 4.740 0.005 0.000 0.270 75 N C 0.696 175.878 175.510 -0.546 0.000 1.536 75 N CA 0.218 53.110 53.050 -0.264 0.000 0.877 75 N CB 1.045 39.429 38.487 -0.172 0.000 1.190 75 N HN 1.022 nan 8.380 nan 0.000 0.492 76 A N 1.435 124.037 122.820 -0.362 0.000 1.972 76 A HA 0.011 4.334 4.320 0.005 0.000 0.219 76 A C 1.979 179.521 177.584 -0.070 0.000 1.169 76 A CA 1.704 53.588 52.037 -0.255 0.000 0.635 76 A CB -0.453 18.418 19.000 -0.216 0.000 0.810 76 A HN 0.556 nan 8.150 nan 0.000 0.446 77 A N -1.677 121.201 122.820 0.097 0.000 2.072 77 A HA 0.218 4.541 4.320 0.005 0.000 0.216 77 A C 0.726 178.395 177.584 0.142 0.000 1.156 77 A CA 0.803 52.949 52.037 0.181 0.000 0.701 77 A CB -0.556 18.583 19.000 0.232 0.000 0.816 77 A HN 0.766 nan 8.150 nan 0.000 0.458 78 H N -1.947 117.185 119.070 0.104 0.000 2.765 78 H HA -0.088 4.471 4.556 0.005 0.000 0.332 78 H C -0.605 174.753 175.328 0.049 0.000 1.180 78 H CA 0.864 56.947 56.048 0.059 0.000 1.142 78 H CB -1.744 28.045 29.762 0.045 0.000 1.576 78 H HN 0.433 nan 8.280 nan 0.000 0.420 79 L N 0.160 121.438 121.223 0.091 0.000 2.424 79 L HA 0.464 4.806 4.340 0.005 0.000 0.258 79 L C 0.115 176.995 176.870 0.016 0.000 0.995 79 L CA -0.940 53.936 54.840 0.060 0.000 0.821 79 L CB 2.227 44.323 42.059 0.062 0.000 1.383 79 L HN 0.335 nan 8.230 nan 0.000 0.410 80 S N 0.193 115.892 115.700 -0.003 0.000 2.565 80 S HA 0.068 4.541 4.470 0.005 0.000 0.276 80 S C 1.079 175.617 174.600 -0.104 0.000 1.326 80 S CA -0.618 57.554 58.200 -0.046 0.000 1.045 80 S CB 1.013 64.191 63.200 -0.036 0.000 0.918 80 S HN 0.741 nan 8.310 nan 0.000 0.505 81 c N 3.499 121.964 118.600 -0.224 0.000 2.432 81 c HA -0.007 4.566 4.570 0.005 0.000 0.282 81 c C 3.029 176.884 174.090 -0.392 0.000 1.388 81 c CA 0.917 56.960 56.329 -0.477 0.000 1.777 81 c CB -1.823 40.005 42.510 -1.136 0.000 1.882 81 c HN 1.001 nan 8.230 nan 0.000 0.520 82 S N 1.099 116.666 115.700 -0.223 0.000 2.400 82 S HA -0.149 4.324 4.470 0.005 0.000 0.232 82 S C 2.005 176.580 174.600 -0.042 0.000 1.025 82 S CA 1.489 59.632 58.200 -0.095 0.000 0.993 82 S CB -0.248 62.924 63.200 -0.047 0.000 0.808 82 S HN 0.649 nan 8.310 nan 0.000 0.478 83 A N 0.890 123.686 122.820 -0.041 0.000 2.125 83 A HA 0.136 4.458 4.320 0.005 0.000 0.219 83 A C 1.819 179.417 177.584 0.023 0.000 1.156 83 A CA 0.962 52.998 52.037 -0.001 0.000 0.671 83 A CB -0.519 18.485 19.000 0.006 0.000 0.794 83 A HN 0.617 nan 8.150 nan 0.000 0.459 84 L N -1.004 120.234 121.223 0.025 0.000 2.612 84 L HA 0.180 4.523 4.340 0.005 0.000 0.230 84 L C 0.941 177.879 176.870 0.114 0.000 1.140 84 L CA 0.073 54.965 54.840 0.087 0.000 0.896 84 L CB -0.121 42.019 42.059 0.134 0.000 1.065 84 L HN 0.318 nan 8.230 nan 0.000 0.447 85 L N -1.146 120.130 121.223 0.089 0.000 2.906 85 L HA 0.225 4.568 4.340 0.005 0.000 0.255 85 L C 0.572 177.483 176.870 0.067 0.000 1.166 85 L CA -0.150 54.751 54.840 0.101 0.000 0.977 85 L CB 0.231 42.364 42.059 0.124 0.000 1.313 85 L HN 0.270 nan 8.230 nan 0.000 0.549 86 Q N 0.235 120.068 119.800 0.055 0.000 2.382 86 Q HA 0.040 4.383 4.340 0.005 0.000 0.229 86 Q C 0.125 176.155 176.000 0.050 0.000 1.006 86 Q CA -0.465 55.364 55.803 0.042 0.000 0.916 86 Q CB 1.244 30.003 28.738 0.034 0.000 1.235 86 Q HN 0.005 nan 8.270 nan 0.000 0.512 87 D N 0.317 120.736 120.400 0.030 0.000 2.149 87 D HA -0.111 4.532 4.640 0.005 0.000 0.201 87 D C 0.252 176.589 176.300 0.062 0.000 0.972 87 D CA 0.944 54.954 54.000 0.018 0.000 0.835 87 D CB 0.002 40.781 40.800 -0.035 0.000 0.966 87 D HN 0.396 nan 8.370 nan 0.000 0.476 88 N N 1.318 120.048 118.700 0.050 0.000 2.420 88 N HA 0.001 4.744 4.740 0.005 0.000 0.262 88 N C 0.879 176.433 175.510 0.073 0.000 1.144 88 N CA -0.058 53.030 53.050 0.063 0.000 0.952 88 N CB 0.757 39.264 38.487 0.033 0.000 1.081 88 N HN 0.142 nan 8.380 nan 0.000 0.480 89 I N 1.559 122.183 120.570 0.090 0.000 3.810 89 I HA 0.194 4.366 4.170 0.005 0.000 0.322 89 I C 1.544 177.668 176.117 0.012 0.000 1.288 89 I CA -0.315 61.010 61.300 0.040 0.000 1.143 89 I CB 0.039 38.024 38.000 -0.025 0.000 1.012 89 I HN 0.338 nan 8.210 nan 0.000 0.423 90 A N 1.905 124.731 122.820 0.010 0.000 1.917 90 A HA -0.223 4.099 4.320 0.005 0.000 0.219 90 A C 1.938 179.514 177.584 -0.014 0.000 1.182 90 A CA 2.278 54.307 52.037 -0.014 0.000 0.633 90 A CB -0.567 18.427 19.000 -0.009 0.000 0.819 90 A HN 0.515 nan 8.150 nan 0.000 0.448 91 D N -0.138 120.267 120.400 0.009 0.000 2.117 91 D HA -0.022 4.620 4.640 0.005 0.000 0.198 91 D C 2.275 178.593 176.300 0.031 0.000 0.982 91 D CA 1.480 55.490 54.000 0.017 0.000 0.828 91 D CB -0.469 40.347 40.800 0.027 0.000 0.967 91 D HN 0.429 nan 8.370 nan 0.000 0.464 92 A N 0.746 123.603 122.820 0.062 0.000 1.933 92 A HA -0.123 4.200 4.320 0.005 0.000 0.218 92 A C 2.532 180.193 177.584 0.129 0.000 1.175 92 A CA 1.081 53.200 52.037 0.138 0.000 0.628 92 A CB -0.656 18.439 19.000 0.158 0.000 0.814 92 A HN 0.140 nan 8.150 nan 0.000 0.444 93 V N -0.306 119.630 119.914 0.037 0.000 2.358 93 V HA -0.194 3.929 4.120 0.005 0.000 0.246 93 V C 3.040 178.993 176.094 -0.235 0.000 1.047 93 V CA 1.739 63.960 62.300 -0.131 0.000 1.035 93 V CB -1.089 30.633 31.823 -0.170 0.000 0.658 93 V HN 0.607 nan 8.190 nan 0.000 0.452 94 A N -1.241 121.492 122.820 -0.144 0.000 1.940 94 A HA -0.297 4.025 4.320 0.005 0.000 0.219 94 A C 2.404 179.915 177.584 -0.123 0.000 1.176 94 A CA 2.192 54.145 52.037 -0.139 0.000 0.631 94 A CB -1.141 17.822 19.000 -0.063 0.000 0.814 94 A HN 0.591 nan 8.150 nan 0.000 0.446 95 C N -1.040 118.217 119.300 -0.072 0.000 2.462 95 C HA 0.140 4.603 4.460 0.005 0.000 0.278 95 C C 3.242 178.137 174.990 -0.159 0.000 1.253 95 C CA 1.113 60.100 59.018 -0.052 0.000 1.713 95 C CB -1.257 26.509 27.740 0.042 0.000 2.049 95 C HN 0.688 nan 8.230 nan 0.000 0.477 96 A N 0.036 122.753 122.820 -0.172 0.000 1.940 96 A HA -0.215 4.108 4.320 0.005 0.000 0.219 96 A C 2.177 179.637 177.584 -0.207 0.000 1.176 96 A CA 1.911 53.821 52.037 -0.213 0.000 0.631 96 A CB -0.583 18.017 19.000 -0.666 0.000 0.814 96 A HN 0.768 nan 8.150 nan 0.000 0.446 97 K N -1.004 119.184 120.400 -0.354 0.000 2.057 97 K HA -0.173 4.150 4.320 0.005 0.000 0.207 97 K C 2.342 178.905 176.600 -0.062 0.000 1.049 97 K CA 1.497 57.571 56.287 -0.354 0.000 0.931 97 K CB -0.135 31.955 32.500 -0.683 0.000 0.714 97 K HN 0.357 nan 8.250 nan 0.000 0.440 98 R N 1.316 121.747 120.500 -0.115 0.000 2.081 98 R HA -0.105 4.237 4.340 0.005 0.000 0.235 98 R C 1.862 178.010 176.300 -0.253 0.000 1.131 98 R CA 1.443 57.501 56.100 -0.070 0.000 0.960 98 R CB -0.856 29.431 30.300 -0.021 0.000 0.856 98 R HN -0.035 nan 8.270 nan 0.000 0.436 99 V N 0.739 120.285 119.914 -0.614 0.000 2.287 99 V HA -0.248 3.874 4.120 0.005 0.000 0.248 99 V C 2.279 178.137 176.094 -0.394 0.000 1.053 99 V CA 1.965 63.644 62.300 -1.035 0.000 1.027 99 V CB -0.694 30.416 31.823 -1.188 0.000 0.646 99 V HN 0.479 nan 8.190 nan 0.000 0.447 100 V N -1.654 118.193 119.914 -0.111 0.000 3.380 100 V HA -0.000 4.123 4.120 0.005 0.000 0.268 100 V C 2.155 178.278 176.094 0.048 0.000 1.168 100 V CA 1.188 63.501 62.300 0.023 0.000 1.156 100 V CB -0.966 30.965 31.823 0.180 0.000 0.785 100 V HN 0.411 nan 8.190 nan 0.000 0.487 101 R N 0.397 120.937 120.500 0.066 0.000 2.280 101 R HA 0.058 4.401 4.340 0.005 0.000 0.207 101 R C 0.231 176.557 176.300 0.044 0.000 1.043 101 R CA 0.570 56.713 56.100 0.070 0.000 1.006 101 R CB -0.135 30.230 30.300 0.108 0.000 0.885 101 R HN 0.549 nan 8.270 nan 0.000 0.467 102 D N -0.047 120.376 120.400 0.039 0.000 2.344 102 D HA 0.053 4.695 4.640 0.005 0.000 0.244 102 D C -1.354 174.945 176.300 -0.001 0.000 1.134 102 D CA -1.937 52.091 54.000 0.046 0.000 0.930 102 D CB 0.816 41.671 40.800 0.091 0.000 1.175 102 D HN -0.146 nan 8.370 nan 0.000 0.437 103 P HA -0.168 nan 4.420 nan 0.000 0.218 103 P C 0.936 178.213 177.300 -0.038 0.000 1.146 103 P CA 1.207 64.294 63.100 -0.021 0.000 0.813 103 P CB 0.331 32.022 31.700 -0.014 0.000 0.778 104 Q N -0.803 118.969 119.800 -0.046 0.000 2.297 104 Q HA 0.063 4.405 4.340 0.005 0.000 0.204 104 Q C 1.361 177.303 176.000 -0.097 0.000 0.962 104 Q CA 0.730 56.495 55.803 -0.063 0.000 0.879 104 Q CB -0.408 28.288 28.738 -0.071 0.000 0.947 104 Q HN 0.247 nan 8.270 nan 0.000 0.462 105 G N 1.135 109.873 108.800 -0.104 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 0.482 175.272 174.900 -0.184 0.000 1.225 105 G CA 0.123 45.139 45.100 -0.141 0.000 0.966 105 G HN 0.357 nan 8.290 nan 0.000 0.560 106 I N 1.445 121.817 120.570 -0.331 0.000 2.530 106 I HA -0.030 4.143 4.170 0.005 0.000 0.257 106 I C 2.643 178.602 176.117 -0.264 0.000 1.179 106 I CA 1.990 63.019 61.300 -0.452 0.000 1.440 106 I CB -0.240 37.046 38.000 -1.190 0.000 1.087 106 I HN 0.498 nan 8.210 nan 0.000 0.440 107 R N 0.172 120.548 120.500 -0.207 0.000 2.341 107 R HA -0.048 4.295 4.340 0.005 0.000 0.213 107 R C 2.219 178.552 176.300 0.055 0.000 1.082 107 R CA 0.792 56.921 56.100 0.048 0.000 1.017 107 R CB -0.415 29.916 30.300 0.050 0.000 0.860 107 R HN 0.476 nan 8.270 nan 0.000 0.473 108 A N 0.506 123.290 122.820 -0.060 0.000 2.019 108 A HA -0.129 4.194 4.320 0.005 0.000 0.219 108 A C 0.351 177.831 177.584 -0.174 0.000 1.164 108 A CA 0.656 52.563 52.037 -0.217 0.000 0.644 108 A CB -0.139 18.551 19.000 -0.517 0.000 0.805 108 A HN 0.282 nan 8.150 nan 0.000 0.449 109 W N -0.473 120.847 121.300 0.034 0.000 2.316 109 W HA 0.372 5.035 4.660 0.004 0.000 0.308 109 W C 1.054 177.659 176.519 0.143 0.000 1.106 109 W CA -0.641 56.764 57.345 0.101 0.000 1.262 109 W CB 1.318 30.854 29.460 0.126 0.000 1.233 109 W HN 0.020 nan 8.180 nan 0.000 0.447 110 V N 4.783 124.867 119.914 0.283 0.000 2.626 110 V HA -0.238 3.885 4.120 0.005 0.000 0.252 110 V C 2.004 178.207 176.094 0.181 0.000 1.067 110 V CA 2.638 65.054 62.300 0.193 0.000 1.081 110 V CB -0.307 31.584 31.823 0.114 0.000 0.686 110 V HN 0.640 nan 8.190 nan 0.000 0.468 111 A N -0.736 122.215 122.820 0.219 0.000 1.940 111 A HA -0.295 4.028 4.320 0.005 0.000 0.219 111 A C 1.929 179.580 177.584 0.112 0.000 1.176 111 A CA 2.131 54.254 52.037 0.144 0.000 0.631 111 A CB -1.133 17.991 19.000 0.206 0.000 0.814 111 A HN 0.864 nan 8.150 nan 0.000 0.446 112 W N 0.667 122.012 121.300 0.075 0.000 2.355 112 W HA -0.191 4.472 4.660 0.005 0.000 0.309 112 W C 2.431 178.939 176.519 -0.018 0.000 1.206 112 W CA 2.114 59.468 57.345 0.016 0.000 1.284 112 W CB -0.151 29.327 29.460 0.029 0.000 1.145 112 W HN 0.252 nan 8.180 nan 0.000 0.502 113 R N -0.176 120.380 120.500 0.093 0.000 2.096 113 R HA -0.157 4.186 4.340 0.005 0.000 0.235 113 R C 1.857 178.014 176.300 -0.239 0.000 1.127 113 R CA 1.599 57.631 56.100 -0.113 0.000 0.968 113 R CB -0.739 29.609 30.300 0.079 0.000 0.861 113 R HN 0.245 nan 8.270 nan 0.000 0.440 114 N N 0.345 118.940 118.700 -0.176 0.000 2.135 114 N HA -0.089 4.654 4.740 0.005 0.000 0.186 114 N C 1.559 176.869 175.510 -0.333 0.000 1.027 114 N CA 1.157 54.078 53.050 -0.215 0.000 0.849 114 N CB -0.018 38.368 38.487 -0.169 0.000 1.002 114 N HN 0.151 nan 8.380 nan 0.000 0.425 115 R N -0.828 119.419 120.500 -0.423 0.000 2.335 115 R HA 0.304 4.647 4.340 0.005 0.000 0.210 115 R C 1.066 177.098 176.300 -0.447 0.000 0.892 115 R CA 0.176 55.929 56.100 -0.578 0.000 1.048 115 R CB 0.131 29.840 30.300 -0.986 0.000 1.067 115 R HN 0.291 nan 8.270 nan 0.000 0.524 116 c N -0.367 117.894 118.600 -0.565 0.000 2.878 116 c HA 0.169 4.742 4.570 0.005 0.000 0.490 116 c C 1.216 174.815 174.090 -0.817 0.000 1.339 116 c CA -0.465 55.491 56.329 -0.622 0.000 2.353 116 c CB 0.082 42.102 42.510 -0.818 0.000 3.174 116 c HN 0.377 nan 8.230 nan 0.000 0.569 117 Q N 2.219 121.268 119.800 -1.253 0.000 2.286 117 Q HA 0.028 4.371 4.340 0.005 0.000 0.290 117 Q C -0.055 175.701 176.000 -0.407 0.000 1.049 117 Q CA 0.944 56.161 55.803 -0.977 0.000 0.923 117 Q CB -0.138 28.011 28.738 -0.982 0.000 1.183 117 Q HN 0.669 nan 8.270 nan 0.000 0.383 118 N N 1.764 120.335 118.700 -0.215 0.000 2.725 118 N HA -0.231 4.512 4.740 0.005 0.000 0.249 118 N C -1.067 174.387 175.510 -0.093 0.000 1.103 118 N CA 0.573 53.559 53.050 -0.106 0.000 0.707 118 N CB -0.440 37.994 38.487 -0.089 0.000 1.043 118 N HN 0.572 nan 8.380 nan 0.000 0.553 119 R N 0.185 120.628 120.500 -0.095 0.000 2.919 119 R HA 0.313 4.655 4.340 0.005 0.000 0.260 119 R C -0.746 175.562 176.300 0.014 0.000 1.067 119 R CA -0.861 55.211 56.100 -0.045 0.000 1.003 119 R CB 0.851 31.117 30.300 -0.057 0.000 1.192 119 R HN -0.024 nan 8.270 nan 0.000 0.488 120 D N 1.618 122.038 120.400 0.035 0.000 2.365 120 D HA 0.084 4.727 4.640 0.005 0.000 0.237 120 D C 0.685 177.055 176.300 0.116 0.000 1.190 120 D CA -0.263 53.771 54.000 0.056 0.000 0.867 120 D CB 1.101 41.919 40.800 0.030 0.000 1.050 120 D HN 0.365 nan 8.370 nan 0.000 0.491 121 V N 1.938 121.953 119.914 0.170 0.000 3.444 121 V HA 0.240 4.363 4.120 0.005 0.000 0.308 121 V C 1.786 178.062 176.094 0.303 0.000 1.371 121 V CA -0.172 62.342 62.300 0.356 0.000 1.141 121 V CB -0.433 31.594 31.823 0.341 0.000 1.037 121 V HN 0.331 nan 8.190 nan 0.000 0.433 122 R N 1.607 122.194 120.500 0.145 0.000 2.159 122 R HA -0.187 4.156 4.340 0.005 0.000 0.237 122 R C 2.328 178.661 176.300 0.056 0.000 1.131 122 R CA 2.050 58.210 56.100 0.100 0.000 0.982 122 R CB -0.392 29.944 30.300 0.059 0.000 0.868 122 R HN 0.831 nan 8.270 nan 0.000 0.453 123 Q N -0.116 119.660 119.800 -0.040 0.000 2.112 123 Q HA -0.232 4.111 4.340 0.005 0.000 0.206 123 Q C 1.310 177.187 176.000 -0.204 0.000 0.987 123 Q CA 1.809 57.500 55.803 -0.186 0.000 0.858 123 Q CB -0.641 27.872 28.738 -0.375 0.000 0.905 123 Q HN 0.469 nan 8.270 nan 0.000 0.420 124 Y N 1.069 121.418 120.300 0.082 0.000 2.421 124 Y HA -0.078 4.474 4.550 0.004 0.000 0.292 124 Y C 2.226 178.163 175.900 0.062 0.000 1.136 124 Y CA 1.071 59.227 58.100 0.093 0.000 1.255 124 Y CB 0.106 38.644 38.460 0.131 0.000 0.991 124 Y HN 0.195 nan 8.280 nan 0.000 0.552 125 V N -2.024 117.986 119.914 0.159 0.000 3.477 125 V HA 0.119 4.242 4.120 0.005 0.000 0.297 125 V C 0.562 176.689 176.094 0.055 0.000 1.433 125 V CA -0.478 61.882 62.300 0.100 0.000 1.052 125 V CB -0.707 31.181 31.823 0.108 0.000 0.895 125 V HN 0.305 nan 8.190 nan 0.000 0.438 126 Q N 1.679 121.501 119.800 0.037 0.000 2.300 126 Q HA 0.367 4.710 4.340 0.005 0.000 0.280 126 Q C 1.011 177.019 176.000 0.013 0.000 1.033 126 Q CA 0.817 56.631 55.803 0.018 0.000 0.903 126 Q CB 0.578 29.316 28.738 0.001 0.000 1.195 126 Q HN 1.097 nan 8.270 nan 0.000 0.386 127 G N 2.353 111.160 108.800 0.013 0.000 2.162 127 G HA2 -0.318 3.645 3.960 0.005 0.000 0.260 127 G HA3 -0.318 3.645 3.960 0.005 0.000 0.260 127 G C 0.472 175.378 174.900 0.010 0.000 0.976 127 G CA 0.191 45.297 45.100 0.009 0.000 0.655 127 G HN 0.759 nan 8.290 nan 0.000 0.533 128 c N 0.366 118.974 118.600 0.013 0.000 2.618 128 c HA 0.546 5.119 4.570 0.005 0.000 0.264 128 c C 2.297 176.393 174.090 0.010 0.000 1.334 128 c CA 0.521 56.856 56.329 0.010 0.000 1.731 128 c CB -0.897 41.618 42.510 0.009 0.000 1.852 128 c HN 2.077 nan 8.230 nan 0.000 0.566 129 G N 1.320 110.128 108.800 0.013 0.000 2.182 129 G HA2 -0.152 3.811 3.960 0.005 0.000 0.248 129 G HA3 -0.152 3.811 3.960 0.005 0.000 0.248 129 G C 0.025 174.935 174.900 0.015 0.000 1.042 129 G CA 0.555 45.663 45.100 0.013 0.000 0.775 129 G HN 0.912 nan 8.290 nan 0.000 0.501 130 V N 0.000 119.926 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556