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 1ubz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE REPQGIRAWV 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 0.000 176.564 176.600 -0.059 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 1 K CB 0.000 32.381 32.500 -0.199 0.000 1.064 2 V N 3.487 123.352 119.914 -0.081 0.000 2.313 2 V HA 0.424 4.547 4.120 0.005 0.000 0.278 2 V C -0.459 175.619 176.094 -0.027 0.000 1.017 2 V CA -0.599 61.714 62.300 0.023 0.000 0.823 2 V CB 0.112 31.961 31.823 0.042 0.000 1.010 2 V HN 0.624 nan 8.190 nan 0.000 0.443 3 F N 2.327 122.285 119.950 0.014 0.000 2.450 3 F HA 0.264 4.794 4.527 0.005 0.000 0.339 3 F C 1.174 176.941 175.800 -0.056 0.000 1.146 3 F CA 0.128 58.092 58.000 -0.060 0.000 1.267 3 F CB 0.652 39.556 39.000 -0.161 0.000 1.178 3 F HN 0.484 nan 8.300 nan 0.000 0.585 4 E N 1.338 121.587 120.200 0.081 0.000 2.318 4 E HA 0.209 4.562 4.350 0.005 0.000 0.265 4 E C 0.963 177.494 176.600 -0.115 0.000 1.069 4 E CA -0.664 55.756 56.400 0.033 0.000 0.893 4 E CB 1.106 30.814 29.700 0.013 0.000 1.076 4 E HN 0.519 nan 8.360 nan 0.000 0.414 5 R N 1.306 121.715 120.500 -0.151 0.000 2.122 5 R HA -0.240 4.104 4.340 0.005 0.000 0.236 5 R C 1.703 177.881 176.300 -0.203 0.000 1.129 5 R CA 2.408 58.324 56.100 -0.307 0.000 0.925 5 R CB -0.564 29.735 30.300 -0.002 0.000 0.850 5 R HN 0.690 nan 8.270 nan 0.000 0.431 6 c N 0.576 119.129 118.600 -0.077 0.000 2.432 6 c HA -0.018 4.555 4.570 0.005 0.000 0.280 6 c C 2.548 176.616 174.090 -0.036 0.000 1.353 6 c CA 0.623 56.925 56.329 -0.044 0.000 1.766 6 c CB -0.854 41.648 42.510 -0.014 0.000 1.924 6 c HN 0.650 nan 8.230 nan 0.000 0.509 7 E N 0.610 120.802 120.200 -0.013 0.000 2.077 7 E HA -0.228 4.125 4.350 0.005 0.000 0.193 7 E C 2.058 178.699 176.600 0.068 0.000 0.989 7 E CA 1.071 57.506 56.400 0.058 0.000 0.800 7 E CB -0.153 29.610 29.700 0.104 0.000 0.746 7 E HN 0.525 nan 8.360 nan 0.000 0.452 8 L N 0.913 122.104 121.223 -0.052 0.000 2.027 8 L HA -0.071 4.272 4.340 0.005 0.000 0.206 8 L C 2.322 179.039 176.870 -0.255 0.000 1.074 8 L CA 2.130 56.757 54.840 -0.355 0.000 0.745 8 L CB -0.749 40.946 42.059 -0.607 0.000 0.898 8 L HN 0.147 nan 8.230 nan 0.000 0.433 9 A N -0.314 122.410 122.820 -0.160 0.000 1.892 9 A HA -0.260 4.063 4.320 0.005 0.000 0.218 9 A C 2.440 179.990 177.584 -0.058 0.000 1.188 9 A CA 2.089 54.080 52.037 -0.077 0.000 0.631 9 A CB -0.598 18.386 19.000 -0.026 0.000 0.822 9 A HN 0.517 nan 8.150 nan 0.000 0.447 10 R N -1.265 119.209 120.500 -0.045 0.000 2.092 10 R HA -0.063 4.280 4.340 0.005 0.000 0.231 10 R C 2.262 178.537 176.300 -0.042 0.000 1.119 10 R CA 1.650 57.733 56.100 -0.027 0.000 0.970 10 R CB -0.639 29.657 30.300 -0.008 0.000 0.864 10 R HN 0.534 nan 8.270 nan 0.000 0.440 11 T N 1.568 116.084 114.554 -0.062 0.000 2.746 11 T HA -0.071 4.282 4.350 0.005 0.000 0.267 11 T C 1.825 176.450 174.700 -0.126 0.000 1.039 11 T CA 0.997 63.052 62.100 -0.076 0.000 1.142 11 T CB -0.065 68.745 68.868 -0.097 0.000 0.866 11 T HN 0.134 nan 8.240 nan 0.000 0.444 12 L N 0.466 121.591 121.223 -0.164 0.000 2.156 12 L HA 0.006 4.349 4.340 0.005 0.000 0.208 12 L C 2.688 179.478 176.870 -0.133 0.000 1.095 12 L CA 1.087 55.819 54.840 -0.181 0.000 0.770 12 L CB -0.403 41.544 42.059 -0.185 0.000 0.914 12 L HN 0.196 nan 8.230 nan 0.000 0.439 13 K N 0.539 120.893 120.400 -0.076 0.000 2.025 13 K HA -0.173 4.151 4.320 0.005 0.000 0.207 13 K C 2.288 178.863 176.600 -0.042 0.000 1.049 13 K CA 1.248 57.512 56.287 -0.039 0.000 0.933 13 K CB 0.045 32.538 32.500 -0.013 0.000 0.714 13 K HN 0.164 nan 8.250 nan 0.000 0.438 14 R N 0.283 120.756 120.500 -0.045 0.000 2.127 14 R HA -0.073 4.270 4.340 0.005 0.000 0.238 14 R C 1.836 178.104 176.300 -0.052 0.000 1.134 14 R CA 1.083 57.161 56.100 -0.037 0.000 0.975 14 R CB -0.168 30.115 30.300 -0.029 0.000 0.865 14 R HN 0.220 nan 8.270 nan 0.000 0.447 15 L N 0.058 121.229 121.223 -0.086 0.000 2.645 15 L HA 0.168 4.511 4.340 0.005 0.000 0.234 15 L C 0.874 177.662 176.870 -0.136 0.000 1.165 15 L CA 0.164 54.935 54.840 -0.114 0.000 0.944 15 L CB 0.223 42.194 42.059 -0.148 0.000 1.149 15 L HN 0.400 nan 8.230 nan 0.000 0.446 16 G N -0.453 108.295 108.800 -0.087 0.000 2.179 16 G HA2 -0.309 3.654 3.960 0.005 0.000 0.257 16 G HA3 -0.309 3.654 3.960 0.005 0.000 0.257 16 G C 0.898 175.767 174.900 -0.053 0.000 1.010 16 G CA 0.332 45.406 45.100 -0.044 0.000 0.736 16 G HN 0.211 nan 8.290 nan 0.000 0.513 17 M N 0.029 119.539 119.600 -0.150 0.000 2.447 17 M HA 0.107 4.591 4.480 0.005 0.000 0.264 17 M C 0.912 177.286 176.300 0.123 0.000 1.095 17 M CA 0.304 55.464 55.300 -0.232 0.000 1.125 17 M CB -0.406 31.797 32.600 -0.662 0.000 1.389 17 M HN 0.230 nan 8.290 nan 0.000 0.459 18 D N 1.263 121.732 120.400 0.116 0.000 2.346 18 D HA 0.245 4.888 4.640 0.005 0.000 0.267 18 D C 1.115 177.521 176.300 0.177 0.000 1.320 18 D CA 1.058 55.159 54.000 0.169 0.000 0.951 18 D CB 0.145 41.001 40.800 0.094 0.000 1.079 18 D HN 0.590 nan 8.370 nan 0.000 0.509 19 G N 3.857 112.783 108.800 0.211 0.000 2.157 19 G HA2 -0.333 3.630 3.960 0.005 0.000 0.248 19 G HA3 -0.333 3.630 3.960 0.005 0.000 0.248 19 G C 0.280 175.266 174.900 0.144 0.000 0.979 19 G CA 0.147 45.326 45.100 0.131 0.000 0.650 19 G HN 0.599 nan 8.290 nan 0.000 0.529 20 Y N 2.740 123.141 120.300 0.167 0.000 2.650 20 Y HA 0.370 4.923 4.550 0.006 0.000 0.342 20 Y C 1.517 177.490 175.900 0.121 0.000 1.110 20 Y CA 0.424 58.610 58.100 0.142 0.000 1.438 20 Y CB 0.204 38.766 38.460 0.170 0.000 1.181 20 Y HN 0.367 nan 8.280 nan 0.000 0.526 21 R N 4.132 124.383 120.500 -0.416 0.000 3.525 21 R HA -0.219 4.124 4.340 0.005 0.000 0.276 21 R C 1.026 177.244 176.300 -0.137 0.000 1.116 21 R CA 0.913 56.839 56.100 -0.290 0.000 0.745 21 R CB -2.234 27.887 30.300 -0.299 0.000 1.185 21 R HN 1.387 nan 8.270 nan 0.000 0.454 22 G N -0.364 108.380 108.800 -0.093 0.000 2.179 22 G HA2 -0.331 3.632 3.960 0.005 0.000 0.260 22 G HA3 -0.331 3.632 3.960 0.005 0.000 0.260 22 G C 0.305 175.151 174.900 -0.089 0.000 0.977 22 G CA 0.355 45.410 45.100 -0.075 0.000 0.641 22 G HN 0.422 nan 8.290 nan 0.000 0.533 23 I N 2.781 123.287 120.570 -0.108 0.000 2.337 23 I HA 0.397 4.570 4.170 0.005 0.000 0.291 23 I C 1.230 177.286 176.117 -0.103 0.000 1.046 23 I CA -0.088 61.051 61.300 -0.267 0.000 1.324 23 I CB 1.316 38.883 38.000 -0.721 0.000 1.409 23 I HN 0.329 nan 8.210 nan 0.000 0.494 24 S N 5.685 121.330 115.700 -0.092 0.000 2.593 24 S HA 0.129 4.603 4.470 0.005 0.000 0.269 24 S C 0.931 175.609 174.600 0.130 0.000 1.334 24 S CA -0.726 57.498 58.200 0.041 0.000 1.015 24 S CB 1.358 64.580 63.200 0.037 0.000 0.912 24 S HN 0.602 nan 8.310 nan 0.000 0.541 25 L N 2.110 123.462 121.223 0.214 0.000 2.042 25 L HA -0.001 4.342 4.340 0.005 0.000 0.210 25 L C 2.634 179.632 176.870 0.214 0.000 1.076 25 L CA 2.379 57.383 54.840 0.273 0.000 0.749 25 L CB -1.776 40.380 42.059 0.161 0.000 0.893 25 L HN 0.967 nan 8.230 nan 0.000 0.432 26 A N -0.631 122.280 122.820 0.151 0.000 1.908 26 A HA -0.251 4.072 4.320 0.005 0.000 0.218 26 A C 2.169 179.806 177.584 0.089 0.000 1.181 26 A CA 1.945 54.075 52.037 0.154 0.000 0.627 26 A CB -0.778 18.316 19.000 0.157 0.000 0.818 26 A HN 0.611 nan 8.150 nan 0.000 0.445 27 N N -1.128 117.599 118.700 0.045 0.000 2.166 27 N HA -0.173 4.570 4.740 0.005 0.000 0.186 27 N C 1.613 177.083 175.510 -0.066 0.000 1.019 27 N CA 1.430 54.482 53.050 0.003 0.000 0.856 27 N CB -0.390 38.019 38.487 -0.130 0.000 0.993 27 N HN 0.784 nan 8.380 nan 0.000 0.426 28 W N 0.880 122.140 121.300 -0.067 0.000 2.409 28 W HA 0.047 4.710 4.660 0.004 0.000 0.299 28 W C 2.403 178.916 176.519 -0.011 0.000 1.203 28 W CA -0.000 57.277 57.345 -0.114 0.000 1.298 28 W CB -0.142 29.248 29.460 -0.117 0.000 1.127 28 W HN -0.018 nan 8.180 nan 0.000 0.528 29 M N -0.606 119.138 119.600 0.240 0.000 2.086 29 M HA -0.214 4.270 4.480 0.005 0.000 0.261 29 M C 2.225 178.569 176.300 0.073 0.000 1.067 29 M CA 1.292 56.712 55.300 0.199 0.000 1.116 29 M CB -1.955 30.780 32.600 0.226 0.000 1.348 29 M HN 0.202 nan 8.290 nan 0.000 0.407 30 c N 0.844 119.277 118.600 -0.279 0.000 2.413 30 c HA -0.154 4.419 4.570 0.005 0.000 0.276 30 c C 2.839 176.928 174.090 -0.001 0.000 1.236 30 c CA 0.768 56.716 56.329 -0.636 0.000 1.735 30 c CB -1.242 40.925 42.510 -0.571 0.000 2.031 30 c HN 0.530 nan 8.230 nan 0.000 0.474 31 L N 1.423 122.721 121.223 0.125 0.000 1.989 31 L HA -0.073 4.270 4.340 0.005 0.000 0.211 31 L C 2.733 179.697 176.870 0.156 0.000 1.071 31 L CA 2.735 57.675 54.840 0.166 0.000 0.749 31 L CB -1.507 40.531 42.059 -0.035 0.000 0.890 31 L HN 0.443 nan 8.230 nan 0.000 0.431 32 A N -0.045 122.885 122.820 0.184 0.000 1.902 32 A HA -0.238 4.086 4.320 0.005 0.000 0.217 32 A C 2.372 179.977 177.584 0.036 0.000 1.181 32 A CA 1.765 53.891 52.037 0.148 0.000 0.623 32 A CB -0.602 18.499 19.000 0.167 0.000 0.818 32 A HN 0.434 nan 8.150 nan 0.000 0.443 33 K N -0.797 119.571 120.400 -0.053 0.000 2.009 33 K HA -0.206 4.117 4.320 0.005 0.000 0.210 33 K C 1.827 178.114 176.600 -0.522 0.000 1.049 33 K CA 1.931 57.868 56.287 -0.583 0.000 0.929 33 K CB -0.421 31.782 32.500 -0.495 0.000 0.714 33 K HN 0.693 nan 8.250 nan 0.000 0.440 34 W N 1.436 122.712 121.300 -0.040 0.000 2.467 34 W HA -0.032 4.630 4.660 0.002 0.000 0.275 34 W C 2.317 178.853 176.519 0.028 0.000 1.239 34 W CA 0.076 57.419 57.345 -0.003 0.000 1.266 34 W CB 0.161 29.630 29.460 0.016 0.000 1.112 34 W HN 0.145 nan 8.180 nan 0.000 0.576 35 E N -0.336 120.006 120.200 0.236 0.000 2.051 35 E HA -0.097 4.256 4.350 0.005 0.000 0.189 35 E C 1.998 178.678 176.600 0.133 0.000 0.979 35 E CA 1.788 58.320 56.400 0.220 0.000 0.803 35 E CB -0.509 29.347 29.700 0.260 0.000 0.761 35 E HN 0.306 nan 8.360 nan 0.000 0.451 36 S N -2.079 113.652 115.700 0.052 0.000 2.687 36 S HA 0.331 4.804 4.470 0.005 0.000 0.247 36 S C 1.332 175.899 174.600 -0.054 0.000 1.050 36 S CA 0.432 58.644 58.200 0.019 0.000 1.063 36 S CB 1.051 64.269 63.200 0.031 0.000 1.039 36 S HN 0.246 nan 8.310 nan 0.000 0.580 37 G N 1.464 110.145 108.800 -0.197 0.000 2.221 37 G HA2 -0.329 3.634 3.960 0.005 0.000 0.265 37 G HA3 -0.329 3.634 3.960 0.005 0.000 0.265 37 G C 0.273 175.032 174.900 -0.234 0.000 1.041 37 G CA 0.079 44.967 45.100 -0.354 0.000 0.807 37 G HN 0.925 nan 8.290 nan 0.000 0.502 38 Y N -2.993 117.286 120.300 -0.035 0.000 4.490 38 Y HA -0.249 4.305 4.550 0.007 0.000 0.233 38 Y C 1.013 176.959 175.900 0.076 0.000 1.101 38 Y CA 0.389 58.491 58.100 0.003 0.000 2.010 38 Y CB -1.605 36.891 38.460 0.059 0.000 1.622 38 Y HN 0.548 nan 8.280 nan 0.000 0.675 39 N N 1.335 120.124 118.700 0.149 0.000 2.444 39 N HA 0.159 4.902 4.740 0.005 0.000 0.262 39 N C 0.927 176.493 175.510 0.094 0.000 0.974 39 N CA 0.471 53.591 53.050 0.117 0.000 0.933 39 N CB 1.416 39.942 38.487 0.065 0.000 1.137 39 N HN 0.238 nan 8.380 nan 0.000 0.498 40 T N 0.969 115.592 114.554 0.115 0.000 3.007 40 T HA 0.012 4.365 4.350 0.005 0.000 0.270 40 T C 1.155 175.908 174.700 0.089 0.000 1.107 40 T CA 0.912 63.069 62.100 0.095 0.000 1.118 40 T CB 0.070 69.010 68.868 0.121 0.000 0.889 40 T HN 0.458 nan 8.240 nan 0.000 0.506 41 R N 1.089 121.637 120.500 0.079 0.000 2.334 41 R HA 0.507 4.851 4.340 0.005 0.000 0.216 41 R C 0.810 177.162 176.300 0.088 0.000 0.905 41 R CA 0.037 56.188 56.100 0.085 0.000 1.064 41 R CB 0.118 30.454 30.300 0.061 0.000 1.046 41 R HN 0.443 nan 8.270 nan 0.000 0.508 42 A N 2.018 124.887 122.820 0.081 0.000 2.511 42 A HA 0.209 4.532 4.320 0.005 0.000 0.242 42 A C 0.454 178.080 177.584 0.070 0.000 1.069 42 A CA 0.398 52.476 52.037 0.069 0.000 0.763 42 A CB 0.208 19.247 19.000 0.066 0.000 1.001 42 A HN 0.267 nan 8.150 nan 0.000 0.498 43 T N 0.112 114.683 114.554 0.028 0.000 2.971 43 T HA 0.613 4.966 4.350 0.005 0.000 0.304 43 T C -0.978 173.702 174.700 -0.033 0.000 1.038 43 T CA -0.859 61.207 62.100 -0.058 0.000 1.007 43 T CB 0.969 69.771 68.868 -0.110 0.000 1.055 43 T HN 0.589 nan 8.240 nan 0.000 0.451 44 N N 1.555 120.228 118.700 -0.046 0.000 2.504 44 N HA 0.359 5.102 4.740 0.005 0.000 0.280 44 N C -1.710 173.819 175.510 0.031 0.000 1.052 44 N CA -0.744 52.318 53.050 0.019 0.000 0.887 44 N CB 1.807 40.320 38.487 0.044 0.000 1.323 44 N HN 0.743 nan 8.380 nan 0.000 0.509 45 Y N 2.428 122.685 120.300 -0.072 0.000 2.304 45 Y HA 0.294 4.846 4.550 0.004 0.000 0.328 45 Y C -0.291 175.596 175.900 -0.022 0.000 1.123 45 Y CA -0.491 57.573 58.100 -0.060 0.000 1.218 45 Y CB 0.703 39.133 38.460 -0.049 0.000 1.207 45 Y HN 0.444 nan 8.280 nan 0.000 0.495 46 N N 4.924 123.285 118.700 -0.565 0.000 2.609 46 N HA 0.216 4.959 4.740 0.005 0.000 0.234 46 N C 0.147 175.159 175.510 -0.830 0.000 1.001 46 N CA 0.266 53.030 53.050 -0.477 0.000 0.926 46 N CB 1.328 39.680 38.487 -0.226 0.000 1.130 46 N HN 0.901 nan 8.380 nan 0.000 0.510 47 A N 2.752 125.117 122.820 -0.759 0.000 2.070 47 A HA 0.016 4.339 4.320 0.005 0.000 0.220 47 A C 1.857 179.291 177.584 -0.250 0.000 1.159 47 A CA 1.600 53.307 52.037 -0.550 0.000 0.656 47 A CB -0.602 18.291 19.000 -0.178 0.000 0.800 47 A HN 0.650 nan 8.150 nan 0.000 0.453 48 G N 0.674 109.354 108.800 -0.200 0.000 2.414 48 G HA2 -0.213 3.751 3.960 0.005 0.000 0.215 48 G HA3 -0.213 3.751 3.960 0.005 0.000 0.215 48 G C 1.119 175.961 174.900 -0.096 0.000 1.188 48 G CA 1.278 46.313 45.100 -0.109 0.000 0.783 48 G HN 0.678 nan 8.290 nan 0.000 0.537 49 D N -0.876 119.452 120.400 -0.119 0.000 2.363 49 D HA 0.046 4.690 4.640 0.005 0.000 0.214 49 D C 1.061 177.313 176.300 -0.080 0.000 1.093 49 D CA -0.425 53.524 54.000 -0.085 0.000 0.837 49 D CB -0.264 40.494 40.800 -0.069 0.000 0.948 49 D HN 0.312 nan 8.370 nan 0.000 0.507 50 R N -0.296 120.132 120.500 -0.120 0.000 3.863 50 R HA -0.158 4.186 4.340 0.005 0.000 0.313 50 R C -0.111 176.254 176.300 0.109 0.000 1.202 50 R CA 0.986 57.093 56.100 0.012 0.000 0.852 50 R CB -2.671 27.683 30.300 0.091 0.000 1.292 50 R HN 0.506 nan 8.270 nan 0.000 0.519 51 S N -1.281 114.412 115.700 -0.011 0.000 2.718 51 S HA 0.743 5.216 4.470 0.005 0.000 0.300 51 S C 0.071 174.740 174.600 0.115 0.000 1.117 51 S CA -0.630 57.613 58.200 0.071 0.000 1.002 51 S CB 2.770 65.973 63.200 0.006 0.000 1.092 51 S HN 0.083 nan 8.310 nan 0.000 0.542 52 T N 1.412 116.048 114.554 0.138 0.000 2.893 52 T HA 0.500 4.853 4.350 0.005 0.000 0.293 52 T C -1.697 172.942 174.700 -0.101 0.000 1.027 52 T CA -0.601 61.489 62.100 -0.017 0.000 0.988 52 T CB 1.475 70.202 68.868 -0.235 0.000 1.043 52 T HN 0.610 nan 8.240 nan 0.000 0.461 53 D N 1.460 121.789 120.400 -0.118 0.000 2.232 53 D HA 0.439 5.082 4.640 0.005 0.000 0.242 53 D C -0.981 175.262 176.300 -0.095 0.000 1.093 53 D CA 0.047 54.067 54.000 0.033 0.000 0.845 53 D CB 0.688 41.558 40.800 0.118 0.000 1.124 53 D HN 0.378 nan 8.370 nan 0.000 0.467 54 Y N 0.894 121.306 120.300 0.187 0.000 2.377 54 Y HA 0.523 5.077 4.550 0.007 0.000 0.339 54 Y C 1.254 177.250 175.900 0.161 0.000 1.011 54 Y CA -0.320 57.875 58.100 0.158 0.000 1.093 54 Y CB 1.942 40.488 38.460 0.142 0.000 1.201 54 Y HN 0.609 nan 8.280 nan 0.000 0.455 55 G N 2.417 111.389 108.800 0.286 0.000 2.697 55 G HA2 -0.290 3.673 3.960 0.005 0.000 0.240 55 G HA3 -0.290 3.673 3.960 0.005 0.000 0.240 55 G C 0.687 175.646 174.900 0.098 0.000 1.346 55 G CA -0.133 45.073 45.100 0.177 0.000 0.887 55 G HN 0.673 nan 8.290 nan 0.000 0.569 56 I N -0.162 120.389 120.570 -0.031 0.000 2.248 56 I HA -0.073 4.101 4.170 0.005 0.000 0.248 56 I C 2.291 178.236 176.117 -0.288 0.000 1.107 56 I CA 2.087 63.251 61.300 -0.227 0.000 1.373 56 I CB -0.687 37.060 38.000 -0.422 0.000 1.055 56 I HN 0.458 nan 8.210 nan 0.000 0.418 57 F N 0.263 120.295 119.950 0.138 0.000 2.695 57 F HA 0.157 4.687 4.527 0.006 0.000 0.303 57 F C 0.773 176.815 175.800 0.404 0.000 1.091 57 F CA -0.321 57.794 58.000 0.191 0.000 1.300 57 F CB 0.172 39.286 39.000 0.189 0.000 1.071 57 F HN 0.022 nan 8.300 nan 0.000 0.578 58 Q N 1.372 121.426 119.800 0.424 0.000 2.443 58 Q HA -0.202 4.141 4.340 0.005 0.000 0.337 58 Q C -0.359 175.904 176.000 0.438 0.000 1.401 58 Q CA 0.671 56.703 55.803 0.381 0.000 0.943 58 Q CB -1.865 27.075 28.738 0.337 0.000 1.177 58 Q HN 0.509 nan 8.270 nan 0.000 0.394 59 I N 0.866 121.702 120.570 0.444 0.000 2.519 59 I HA 0.109 4.282 4.170 0.005 0.000 0.287 59 I C 1.164 177.539 176.117 0.430 0.000 1.047 59 I CA -0.379 61.157 61.300 0.392 0.000 1.381 59 I CB 0.668 38.872 38.000 0.339 0.000 1.417 59 I HN 0.073 nan 8.210 nan 0.000 0.540 60 N N 3.383 122.369 118.700 0.477 0.000 2.470 60 N HA 0.007 4.751 4.740 0.005 0.000 0.268 60 N C 0.930 176.661 175.510 0.368 0.000 1.136 60 N CA 0.050 53.354 53.050 0.423 0.000 0.961 60 N CB 1.182 39.935 38.487 0.444 0.000 1.067 60 N HN 0.659 nan 8.380 nan 0.000 0.468 61 S N 3.037 118.918 115.700 0.303 0.000 2.555 61 S HA -0.076 4.398 4.470 0.005 0.000 0.230 61 S C 1.656 176.267 174.600 0.019 0.000 0.978 61 S CA 0.365 58.696 58.200 0.218 0.000 0.934 61 S CB 0.142 63.548 63.200 0.344 0.000 0.766 61 S HN 0.686 nan 8.310 nan 0.000 0.533 62 R N 0.028 120.466 120.500 -0.104 0.000 2.075 62 R HA 0.067 4.410 4.340 0.005 0.000 0.226 62 R C 1.379 177.317 176.300 -0.603 0.000 1.114 62 R CA 1.268 57.130 56.100 -0.398 0.000 0.972 62 R CB -0.201 29.720 30.300 -0.633 0.000 0.869 62 R HN 0.547 nan 8.270 nan 0.000 0.437 63 Y N -2.469 117.617 120.300 -0.357 0.000 2.422 63 Y HA 0.127 4.680 4.550 0.005 0.000 0.291 63 Y C 1.548 176.941 175.900 -0.845 0.000 1.144 63 Y CA 0.232 57.869 58.100 -0.772 0.000 1.208 63 Y CB -0.166 37.511 38.460 -1.305 0.000 1.195 63 Y HN 0.033 nan 8.280 nan 0.000 0.535 64 W N -0.232 121.147 121.300 0.132 0.000 2.574 64 W HA 0.213 4.876 4.660 0.005 0.000 0.282 64 W C 0.558 177.082 176.519 0.009 0.000 1.197 64 W CA 0.065 57.442 57.345 0.054 0.000 1.376 64 W CB -0.230 29.273 29.460 0.072 0.000 1.091 64 W HN -0.027 nan 8.180 nan 0.000 0.569 65 c N -0.420 118.307 118.600 0.211 0.000 2.779 65 c HA 0.563 5.136 4.570 0.005 0.000 0.314 65 c C -0.328 173.778 174.090 0.026 0.000 1.231 65 c CA -1.224 55.162 56.329 0.096 0.000 1.652 65 c CB 1.035 43.590 42.510 0.076 0.000 2.198 65 c HN 0.305 nan 8.230 nan 0.000 0.483 66 N N 1.237 119.928 118.700 -0.014 0.000 2.444 66 N HA 0.266 5.009 4.740 0.005 0.000 0.262 66 N C -0.439 175.045 175.510 -0.043 0.000 0.974 66 N CA -0.055 52.983 53.050 -0.021 0.000 0.933 66 N CB 1.196 39.672 38.487 -0.018 0.000 1.137 66 N HN 0.924 nan 8.380 nan 0.000 0.498 67 D N 2.661 123.053 120.400 -0.012 0.000 2.431 67 D HA 0.161 4.804 4.640 0.005 0.000 0.213 67 D C 1.197 177.509 176.300 0.020 0.000 1.130 67 D CA 0.168 54.162 54.000 -0.010 0.000 0.834 67 D CB -0.052 40.797 40.800 0.082 0.000 0.985 67 D HN 0.768 nan 8.370 nan 0.000 0.504 68 G N 1.779 110.587 108.800 0.013 0.000 2.196 68 G HA2 -0.419 3.544 3.960 0.005 0.000 0.268 68 G HA3 -0.419 3.544 3.960 0.005 0.000 0.268 68 G C 0.876 175.787 174.900 0.019 0.000 0.975 68 G CA 0.943 46.049 45.100 0.011 0.000 0.648 68 G HN 0.632 nan 8.290 nan 0.000 0.538 69 K N -0.735 119.688 120.400 0.038 0.000 2.413 69 K HA 0.405 4.728 4.320 0.005 0.000 0.204 69 K C 0.048 176.681 176.600 0.055 0.000 1.041 69 K CA 0.222 56.533 56.287 0.041 0.000 1.082 69 K CB 0.625 33.150 32.500 0.040 0.000 0.871 69 K HN 0.163 nan 8.250 nan 0.000 0.535 70 T N 3.577 118.159 114.554 0.046 0.000 2.758 70 T HA 0.349 4.703 4.350 0.005 0.000 0.285 70 T C -2.616 172.074 174.700 -0.016 0.000 0.981 70 T CA -1.629 60.490 62.100 0.032 0.000 0.965 70 T CB 1.614 70.503 68.868 0.035 0.000 0.927 70 T HN -0.012 nan 8.240 nan 0.000 0.448 71 P HA 0.273 nan 4.420 nan 0.000 0.269 71 P C 1.186 178.433 177.300 -0.089 0.000 1.215 71 P CA 0.463 63.536 63.100 -0.045 0.000 0.780 71 P CB 0.297 31.975 31.700 -0.036 0.000 0.898 72 G N 0.766 109.511 108.800 -0.091 0.000 2.205 72 G HA2 -0.288 3.675 3.960 0.005 0.000 0.269 72 G HA3 -0.288 3.675 3.960 0.005 0.000 0.269 72 G C 0.559 175.354 174.900 -0.174 0.000 0.977 72 G CA 0.248 45.271 45.100 -0.129 0.000 0.652 72 G HN 0.891 nan 8.290 nan 0.000 0.539 73 A N -0.426 122.301 122.820 -0.155 0.000 2.584 73 A HA 0.468 4.791 4.320 0.005 0.000 0.239 73 A C 1.548 179.040 177.584 -0.154 0.000 1.043 73 A CA 1.192 53.130 52.037 -0.166 0.000 0.756 73 A CB 0.382 19.325 19.000 -0.095 0.000 0.963 73 A HN 1.502 nan 8.150 nan 0.000 0.511 74 V N 0.038 119.836 119.914 -0.193 0.000 3.604 74 V HA 0.176 4.300 4.120 0.005 0.000 0.277 74 V C 0.773 176.764 176.094 -0.171 0.000 1.399 74 V CA 0.380 62.581 62.300 -0.165 0.000 1.034 74 V CB -1.375 30.341 31.823 -0.178 0.000 0.824 74 V HN 0.984 nan 8.190 nan 0.000 0.439 75 N N 1.502 120.100 118.700 -0.171 0.000 2.688 75 N HA -0.254 4.489 4.740 0.005 0.000 0.258 75 N C 0.875 176.192 175.510 -0.321 0.000 1.016 75 N CA 0.819 53.770 53.050 -0.165 0.000 0.747 75 N CB -0.898 37.516 38.487 -0.121 0.000 0.895 75 N HN 0.755 nan 8.380 nan 0.000 0.543 76 A N -0.717 121.973 122.820 -0.217 0.000 2.168 76 A HA -0.032 4.291 4.320 0.005 0.000 0.215 76 A C 2.195 179.767 177.584 -0.021 0.000 1.152 76 A CA 1.235 53.180 52.037 -0.153 0.000 0.716 76 A CB -0.143 18.832 19.000 -0.041 0.000 0.794 76 A HN 0.667 nan 8.150 nan 0.000 0.465 77 c N -1.136 117.510 118.600 0.076 0.000 2.799 77 c HA 0.218 4.792 4.570 0.005 0.000 0.267 77 c C 0.377 174.556 174.090 0.148 0.000 1.257 77 c CA -0.193 56.236 56.329 0.167 0.000 1.702 77 c CB -1.247 41.389 42.510 0.211 0.000 1.934 77 c HN 0.758 nan 8.230 nan 0.000 0.594 78 H N -0.270 118.863 119.070 0.106 0.000 2.677 78 H HA -0.149 4.410 4.556 0.006 0.000 0.321 78 H C -0.223 175.135 175.328 0.050 0.000 1.171 78 H CA 0.876 56.961 56.048 0.063 0.000 1.139 78 H CB -1.650 28.143 29.762 0.052 0.000 1.515 78 H HN 0.466 nan 8.280 nan 0.000 0.423 79 L N 0.061 121.342 121.223 0.098 0.000 2.415 79 L HA 0.378 4.721 4.340 0.005 0.000 0.256 79 L C 0.334 177.217 176.870 0.022 0.000 1.010 79 L CA -0.704 54.176 54.840 0.066 0.000 0.826 79 L CB 2.516 44.616 42.059 0.068 0.000 1.405 79 L HN 0.191 nan 8.230 nan 0.000 0.410 80 S N -0.181 115.517 115.700 -0.004 0.000 2.537 80 S HA 0.096 4.569 4.470 0.005 0.000 0.275 80 S C 1.011 175.546 174.600 -0.108 0.000 1.272 80 S CA -0.692 57.478 58.200 -0.049 0.000 1.050 80 S CB 0.985 64.160 63.200 -0.040 0.000 0.961 80 S HN 0.723 nan 8.310 nan 0.000 0.496 81 c N 3.602 122.067 118.600 -0.225 0.000 2.409 81 c HA -0.050 4.524 4.570 0.005 0.000 0.288 81 c C 2.828 176.652 174.090 -0.443 0.000 1.395 81 c CA 1.004 57.043 56.329 -0.482 0.000 1.792 81 c CB -2.020 39.846 42.510 -1.073 0.000 1.847 81 c HN 0.999 nan 8.230 nan 0.000 0.534 82 S N 1.602 117.154 115.700 -0.247 0.000 2.423 82 S HA -0.036 4.438 4.470 0.005 0.000 0.231 82 S C 1.935 176.502 174.600 -0.055 0.000 1.014 82 S CA 1.122 59.249 58.200 -0.123 0.000 0.965 82 S CB -0.437 62.724 63.200 -0.064 0.000 0.785 82 S HN 0.631 nan 8.310 nan 0.000 0.495 83 A N 1.197 123.988 122.820 -0.049 0.000 2.070 83 A HA 0.182 4.505 4.320 0.005 0.000 0.220 83 A C 1.763 179.359 177.584 0.019 0.000 1.159 83 A CA 0.956 52.990 52.037 -0.006 0.000 0.656 83 A CB -0.557 18.445 19.000 0.003 0.000 0.800 83 A HN 0.477 nan 8.150 nan 0.000 0.453 84 L N -1.240 119.992 121.223 0.016 0.000 2.612 84 L HA 0.200 4.543 4.340 0.005 0.000 0.230 84 L C 0.954 177.889 176.870 0.108 0.000 1.140 84 L CA 0.645 55.534 54.840 0.082 0.000 0.896 84 L CB 0.071 42.210 42.059 0.133 0.000 1.065 84 L HN 0.187 nan 8.230 nan 0.000 0.447 85 L N -1.075 120.195 121.223 0.079 0.000 2.959 85 L HA 0.307 4.650 4.340 0.005 0.000 0.259 85 L C 0.671 177.580 176.870 0.065 0.000 1.185 85 L CA 0.315 55.214 54.840 0.098 0.000 0.998 85 L CB -0.184 41.942 42.059 0.113 0.000 1.337 85 L HN 0.260 nan 8.230 nan 0.000 0.555 86 Q N -0.665 119.167 119.800 0.054 0.000 2.260 86 Q HA 0.094 4.437 4.340 0.005 0.000 0.242 86 Q C 0.312 176.345 176.000 0.055 0.000 0.932 86 Q CA -0.427 55.402 55.803 0.043 0.000 0.891 86 Q CB 1.370 30.128 28.738 0.033 0.000 1.222 86 Q HN 0.014 nan 8.270 nan 0.000 0.453 87 D N 0.457 120.879 120.400 0.037 0.000 2.144 87 D HA -0.121 4.523 4.640 0.005 0.000 0.200 87 D C 0.278 176.632 176.300 0.090 0.000 0.978 87 D CA 1.058 55.079 54.000 0.034 0.000 0.833 87 D CB -0.007 40.777 40.800 -0.027 0.000 0.961 87 D HN 0.322 nan 8.370 nan 0.000 0.470 88 N N 0.958 119.697 118.700 0.064 0.000 2.431 88 N HA -0.009 4.734 4.740 0.005 0.000 0.265 88 N C 0.665 176.218 175.510 0.073 0.000 1.184 88 N CA -0.034 53.060 53.050 0.073 0.000 0.943 88 N CB 0.325 38.835 38.487 0.038 0.000 1.080 88 N HN 0.195 nan 8.380 nan 0.000 0.477 89 I N 1.096 121.715 120.570 0.081 0.000 3.812 89 I HA 0.249 4.423 4.170 0.005 0.000 0.320 89 I C 1.429 177.547 176.117 0.003 0.000 1.276 89 I CA -0.234 61.081 61.300 0.026 0.000 1.164 89 I CB -0.038 37.923 38.000 -0.064 0.000 1.009 89 I HN 0.348 nan 8.210 nan 0.000 0.431 90 A N 2.849 125.669 122.820 -0.001 0.000 1.917 90 A HA -0.260 4.063 4.320 0.005 0.000 0.219 90 A C 2.051 179.623 177.584 -0.020 0.000 1.182 90 A CA 2.355 54.377 52.037 -0.025 0.000 0.633 90 A CB -0.785 18.204 19.000 -0.017 0.000 0.819 90 A HN 0.719 nan 8.150 nan 0.000 0.448 91 D N 0.608 121.012 120.400 0.006 0.000 2.087 91 D HA -0.168 4.475 4.640 0.005 0.000 0.192 91 D C 2.116 178.438 176.300 0.037 0.000 0.993 91 D CA 1.567 55.579 54.000 0.019 0.000 0.828 91 D CB -0.752 40.066 40.800 0.030 0.000 0.968 91 D HN 0.437 nan 8.370 nan 0.000 0.448 92 A N 1.079 123.944 122.820 0.075 0.000 1.940 92 A HA -0.109 4.215 4.320 0.005 0.000 0.219 92 A C 2.672 180.354 177.584 0.163 0.000 1.176 92 A CA 1.438 53.574 52.037 0.165 0.000 0.631 92 A CB -0.907 18.204 19.000 0.185 0.000 0.814 92 A HN 0.208 nan 8.150 nan 0.000 0.446 93 V N -0.426 119.526 119.914 0.063 0.000 2.358 93 V HA -0.207 3.916 4.120 0.005 0.000 0.246 93 V C 3.045 178.985 176.094 -0.255 0.000 1.047 93 V CA 1.833 64.048 62.300 -0.142 0.000 1.035 93 V CB -1.030 30.685 31.823 -0.180 0.000 0.658 93 V HN 0.624 nan 8.190 nan 0.000 0.452 94 A N -1.332 121.397 122.820 -0.153 0.000 1.933 94 A HA -0.291 4.033 4.320 0.005 0.000 0.218 94 A C 2.398 179.907 177.584 -0.124 0.000 1.175 94 A CA 2.128 54.077 52.037 -0.147 0.000 0.628 94 A CB -1.121 17.840 19.000 -0.066 0.000 0.814 94 A HN 0.608 nan 8.150 nan 0.000 0.444 95 c N -0.916 117.641 118.600 -0.072 0.000 2.466 95 c HA 0.201 4.774 4.570 0.005 0.000 0.278 95 c C 3.165 177.157 174.090 -0.164 0.000 1.288 95 c CA 0.997 57.291 56.329 -0.057 0.000 1.722 95 c CB -1.257 41.273 42.510 0.033 0.000 2.017 95 c HN 0.676 nan 8.230 nan 0.000 0.488 96 A N 0.071 122.785 122.820 -0.177 0.000 1.972 96 A HA -0.180 4.143 4.320 0.005 0.000 0.219 96 A C 2.192 179.692 177.584 -0.141 0.000 1.169 96 A CA 1.750 53.682 52.037 -0.175 0.000 0.635 96 A CB -0.537 18.055 19.000 -0.680 0.000 0.810 96 A HN 0.768 nan 8.150 nan 0.000 0.446 97 K N -0.981 119.237 120.400 -0.303 0.000 2.103 97 K HA -0.126 4.197 4.320 0.005 0.000 0.204 97 K C 2.326 178.914 176.600 -0.020 0.000 1.052 97 K CA 1.300 57.421 56.287 -0.278 0.000 0.945 97 K CB -0.096 31.980 32.500 -0.707 0.000 0.722 97 K HN 0.346 nan 8.250 nan 0.000 0.443 98 R N 1.356 121.797 120.500 -0.098 0.000 2.070 98 R HA -0.095 4.248 4.340 0.005 0.000 0.233 98 R C 1.870 178.034 176.300 -0.226 0.000 1.137 98 R CA 1.502 57.564 56.100 -0.064 0.000 0.945 98 R CB -0.926 29.357 30.300 -0.029 0.000 0.845 98 R HN -0.058 nan 8.270 nan 0.000 0.430 99 V N 1.038 120.602 119.914 -0.584 0.000 2.282 99 V HA -0.269 3.854 4.120 0.005 0.000 0.249 99 V C 2.269 178.141 176.094 -0.369 0.000 1.057 99 V CA 2.039 63.741 62.300 -0.996 0.000 1.032 99 V CB -0.805 30.351 31.823 -1.113 0.000 0.645 99 V HN 0.474 nan 8.190 nan 0.000 0.447 100 V N -1.374 118.507 119.914 -0.054 0.000 3.444 100 V HA -0.010 4.113 4.120 0.005 0.000 0.271 100 V C 1.860 177.985 176.094 0.051 0.000 1.188 100 V CA 1.181 63.524 62.300 0.072 0.000 1.168 100 V CB -1.081 30.892 31.823 0.250 0.000 0.810 100 V HN 0.486 nan 8.190 nan 0.000 0.500 101 R N 0.440 120.970 120.500 0.049 0.000 2.356 101 R HA 0.263 4.606 4.340 0.005 0.000 0.234 101 R C 0.206 176.535 176.300 0.048 0.000 0.929 101 R CA -0.126 56.008 56.100 0.056 0.000 1.084 101 R CB 0.142 30.494 30.300 0.087 0.000 1.105 101 R HN 0.552 nan 8.270 nan 0.000 0.515 102 E N 0.510 120.732 120.200 0.037 0.000 2.280 102 E HA 0.130 4.483 4.350 0.005 0.000 0.264 102 E C -1.638 174.969 176.600 0.012 0.000 1.064 102 E CA -2.125 54.307 56.400 0.054 0.000 0.900 102 E CB 0.772 30.524 29.700 0.086 0.000 1.123 102 E HN -0.205 nan 8.360 nan 0.000 0.418 103 P HA -0.243 nan 4.420 nan 0.000 0.216 103 P C 1.207 178.497 177.300 -0.018 0.000 1.157 103 P CA 1.853 64.950 63.100 -0.005 0.000 0.880 103 P CB 0.171 31.869 31.700 -0.004 0.000 0.791 104 Q N -1.155 118.630 119.800 -0.024 0.000 2.451 104 Q HA 0.138 4.481 4.340 0.005 0.000 0.206 104 Q C 1.342 177.306 176.000 -0.059 0.000 0.947 104 Q CA 0.689 56.473 55.803 -0.032 0.000 0.937 104 Q CB -0.603 28.118 28.738 -0.028 0.000 1.025 104 Q HN 0.130 nan 8.270 nan 0.000 0.511 105 G N 2.408 111.168 108.800 -0.067 0.000 2.611 105 G HA2 -0.420 3.544 3.960 0.005 0.000 0.301 105 G HA3 -0.420 3.544 3.960 0.005 0.000 0.301 105 G C 0.494 175.333 174.900 -0.102 0.000 1.233 105 G CA 0.350 45.394 45.100 -0.094 0.000 0.993 105 G HN 0.505 nan 8.290 nan 0.000 0.553 106 I N 1.621 122.053 120.570 -0.230 0.000 2.916 106 I HA 0.012 4.185 4.170 0.005 0.000 0.267 106 I C 2.620 178.671 176.117 -0.111 0.000 1.263 106 I CA 1.220 62.356 61.300 -0.273 0.000 1.471 106 I CB -0.179 37.194 38.000 -1.044 0.000 1.089 106 I HN 0.454 nan 8.210 nan 0.000 0.468 107 R N 0.352 120.807 120.500 -0.074 0.000 2.316 107 R HA 0.007 4.350 4.340 0.005 0.000 0.202 107 R C 2.127 178.487 176.300 0.100 0.000 1.029 107 R CA 0.727 56.908 56.100 0.136 0.000 1.018 107 R CB -0.208 30.157 30.300 0.109 0.000 0.888 107 R HN 0.386 nan 8.270 nan 0.000 0.471 108 A N 0.380 123.185 122.820 -0.026 0.000 2.125 108 A HA -0.106 4.217 4.320 0.005 0.000 0.219 108 A C 0.263 177.701 177.584 -0.243 0.000 1.156 108 A CA 0.527 52.418 52.037 -0.244 0.000 0.671 108 A CB -0.041 18.601 19.000 -0.597 0.000 0.794 108 A HN 0.293 nan 8.150 nan 0.000 0.459 109 W N 0.532 121.875 121.300 0.072 0.000 2.299 109 W HA 0.381 5.043 4.660 0.004 0.000 0.319 109 W C 0.967 177.598 176.519 0.186 0.000 1.008 109 W CA -0.418 57.010 57.345 0.139 0.000 1.384 109 W CB 1.156 30.713 29.460 0.161 0.000 1.220 109 W HN 0.127 nan 8.180 nan 0.000 0.402 110 V N 1.591 121.680 119.914 0.292 0.000 3.078 110 V HA -0.122 4.001 4.120 0.005 0.000 0.265 110 V C 1.692 177.898 176.094 0.187 0.000 1.122 110 V CA 2.087 64.517 62.300 0.217 0.000 1.141 110 V CB -0.455 31.438 31.823 0.117 0.000 0.735 110 V HN 0.436 nan 8.190 nan 0.000 0.498 111 A N -0.373 122.595 122.820 0.248 0.000 2.066 111 A HA -0.095 4.228 4.320 0.005 0.000 0.218 111 A C 1.824 179.480 177.584 0.119 0.000 1.157 111 A CA 1.308 53.441 52.037 0.159 0.000 0.670 111 A CB -0.875 18.272 19.000 0.245 0.000 0.804 111 A HN 0.893 nan 8.150 nan 0.000 0.453 112 W N 0.794 122.148 121.300 0.090 0.000 2.409 112 W HA -0.095 4.568 4.660 0.005 0.000 0.299 112 W C 2.247 178.751 176.519 -0.025 0.000 1.203 112 W CA 1.625 58.980 57.345 0.018 0.000 1.298 112 W CB -0.132 29.343 29.460 0.025 0.000 1.127 112 W HN 0.206 nan 8.180 nan 0.000 0.528 113 R N 0.149 120.679 120.500 0.050 0.000 2.080 113 R HA -0.206 4.137 4.340 0.005 0.000 0.236 113 R C 1.873 177.991 176.300 -0.302 0.000 1.137 113 R CA 1.960 57.958 56.100 -0.170 0.000 0.943 113 R CB -0.943 29.399 30.300 0.069 0.000 0.846 113 R HN 0.227 nan 8.270 nan 0.000 0.431 114 N N 0.193 118.773 118.700 -0.199 0.000 2.142 114 N HA -0.109 4.635 4.740 0.005 0.000 0.186 114 N C 1.442 176.732 175.510 -0.367 0.000 1.023 114 N CA 1.216 54.122 53.050 -0.240 0.000 0.852 114 N CB -0.034 38.340 38.487 -0.187 0.000 0.998 114 N HN 0.154 nan 8.380 nan 0.000 0.424 115 R N -1.032 119.181 120.500 -0.478 0.000 2.437 115 R HA 0.334 4.677 4.340 0.005 0.000 0.257 115 R C 0.714 176.719 176.300 -0.492 0.000 0.927 115 R CA 0.092 55.795 56.100 -0.661 0.000 1.078 115 R CB 0.151 29.647 30.300 -1.340 0.000 1.161 115 R HN 0.289 nan 8.270 nan 0.000 0.529 116 c N -0.499 117.756 118.600 -0.574 0.000 2.854 116 c HA 0.170 4.743 4.570 0.005 0.000 0.524 116 c C 1.185 174.827 174.090 -0.746 0.000 1.332 116 c CA -0.355 55.613 56.329 -0.602 0.000 2.553 116 c CB 0.157 42.228 42.510 -0.731 0.000 3.360 116 c HN 0.368 nan 8.230 nan 0.000 0.541 117 Q N 2.320 121.389 119.800 -1.219 0.000 2.300 117 Q HA 0.035 4.379 4.340 0.005 0.000 0.280 117 Q C -0.290 175.447 176.000 -0.439 0.000 1.033 117 Q CA 0.758 55.950 55.803 -1.018 0.000 0.903 117 Q CB 0.203 28.214 28.738 -1.212 0.000 1.195 117 Q HN 0.569 nan 8.270 nan 0.000 0.386 118 N N 2.224 120.776 118.700 -0.246 0.000 2.754 118 N HA -0.198 4.546 4.740 0.005 0.000 0.248 118 N C -1.367 174.075 175.510 -0.113 0.000 1.093 118 N CA 1.181 54.152 53.050 -0.132 0.000 0.699 118 N CB -0.816 37.599 38.487 -0.120 0.000 1.016 118 N HN 0.584 nan 8.380 nan 0.000 0.552 119 R N -0.457 119.979 120.500 -0.107 0.000 2.707 119 R HA 0.306 4.650 4.340 0.005 0.000 0.272 119 R C -1.064 175.235 176.300 -0.001 0.000 1.011 119 R CA -0.815 55.252 56.100 -0.056 0.000 0.893 119 R CB 1.298 31.553 30.300 -0.076 0.000 1.233 119 R HN -0.047 nan 8.270 nan 0.000 0.464 120 D N 1.396 121.817 120.400 0.036 0.000 2.339 120 D HA 0.091 4.734 4.640 0.005 0.000 0.256 120 D C 0.582 176.965 176.300 0.139 0.000 1.214 120 D CA -0.117 53.925 54.000 0.070 0.000 0.877 120 D CB 1.431 42.267 40.800 0.059 0.000 1.111 120 D HN 0.345 nan 8.370 nan 0.000 0.478 121 V N 2.493 122.509 119.914 0.170 0.000 3.483 121 V HA 0.274 4.397 4.120 0.005 0.000 0.301 121 V C 1.699 178.006 176.094 0.355 0.000 1.389 121 V CA -0.275 62.219 62.300 0.322 0.000 1.101 121 V CB -0.046 31.876 31.823 0.165 0.000 0.971 121 V HN 0.361 nan 8.190 nan 0.000 0.434 122 R N 1.698 122.321 120.500 0.206 0.000 2.293 122 R HA -0.071 4.272 4.340 0.005 0.000 0.219 122 R C 2.182 178.575 176.300 0.154 0.000 1.091 122 R CA 1.349 57.547 56.100 0.163 0.000 1.004 122 R CB -0.179 30.182 30.300 0.102 0.000 0.865 122 R HN 0.819 nan 8.270 nan 0.000 0.469 123 Q N -0.492 119.394 119.800 0.143 0.000 2.226 123 Q HA -0.179 4.164 4.340 0.005 0.000 0.204 123 Q C 1.437 177.413 176.000 -0.039 0.000 0.975 123 Q CA 1.418 57.231 55.803 0.016 0.000 0.866 123 Q CB -0.674 28.023 28.738 -0.067 0.000 0.915 123 Q HN 0.457 nan 8.270 nan 0.000 0.440 124 Y N 1.512 121.865 120.300 0.088 0.000 2.421 124 Y HA -0.089 4.464 4.550 0.005 0.000 0.292 124 Y C 2.288 178.232 175.900 0.073 0.000 1.136 124 Y CA 1.162 59.323 58.100 0.102 0.000 1.255 124 Y CB 0.307 38.851 38.460 0.139 0.000 0.991 124 Y HN 0.149 nan 8.280 nan 0.000 0.552 125 V N -3.536 116.489 119.914 0.185 0.000 3.528 125 V HA 0.199 4.322 4.120 0.005 0.000 0.294 125 V C 0.254 176.388 176.094 0.066 0.000 1.404 125 V CA -0.377 61.991 62.300 0.113 0.000 1.065 125 V CB -0.153 31.738 31.823 0.113 0.000 0.904 125 V HN -0.055 nan 8.190 nan 0.000 0.435 126 Q N 1.914 121.745 119.800 0.053 0.000 2.300 126 Q HA 0.403 4.747 4.340 0.005 0.000 0.280 126 Q C 1.434 177.445 176.000 0.019 0.000 1.033 126 Q CA 1.259 57.080 55.803 0.030 0.000 0.903 126 Q CB 0.566 29.314 28.738 0.018 0.000 1.195 126 Q HN 0.970 nan 8.270 nan 0.000 0.386 127 G N 1.722 110.532 108.800 0.017 0.000 2.184 127 G HA2 -0.332 3.631 3.960 0.005 0.000 0.264 127 G HA3 -0.332 3.631 3.960 0.005 0.000 0.264 127 G C 0.777 175.683 174.900 0.010 0.000 0.975 127 G CA 0.271 45.377 45.100 0.011 0.000 0.642 127 G HN 0.661 nan 8.290 nan 0.000 0.536 128 c N 0.660 119.269 118.600 0.015 0.000 2.594 128 c HA 0.528 5.102 4.570 0.005 0.000 0.265 128 c C 2.293 176.389 174.090 0.011 0.000 1.351 128 c CA 0.559 56.895 56.329 0.011 0.000 1.744 128 c CB -0.920 41.597 42.510 0.012 0.000 1.890 128 c HN 2.099 nan 8.230 nan 0.000 0.551 129 G N 1.437 110.246 108.800 0.015 0.000 2.272 129 G HA2 -0.114 3.849 3.960 0.005 0.000 0.280 129 G HA3 -0.114 3.849 3.960 0.005 0.000 0.280 129 G C -0.071 174.838 174.900 0.015 0.000 1.067 129 G CA 0.614 45.723 45.100 0.014 0.000 0.902 129 G HN 1.058 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.927 119.914 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 0.024 0.000 1.235 130 V CB 0.000 31.838 31.823 0.025 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556