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 1gbw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWI 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 0.000 176.575 176.600 -0.041 0.000 0.988 1 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 1 K CB 0.000 32.365 32.500 -0.224 0.000 1.064 2 V N 5.166 125.048 119.914 -0.054 0.000 2.313 2 V HA 0.418 4.541 4.120 0.005 0.000 0.278 2 V C -0.236 175.880 176.094 0.037 0.000 1.017 2 V CA -0.626 61.705 62.300 0.051 0.000 0.823 2 V CB 0.364 32.213 31.823 0.043 0.000 1.010 2 V HN 0.577 nan 8.190 nan 0.000 0.443 3 F N 2.401 122.362 119.950 0.019 0.000 2.496 3 F HA 0.244 4.773 4.527 0.004 0.000 0.344 3 F C 1.188 176.983 175.800 -0.009 0.000 1.155 3 F CA 0.239 58.217 58.000 -0.036 0.000 1.302 3 F CB 0.636 39.556 39.000 -0.133 0.000 1.159 3 F HN 0.453 nan 8.300 nan 0.000 0.595 4 E N 1.495 121.779 120.200 0.140 0.000 2.283 4 E HA 0.197 4.550 4.350 0.005 0.000 0.271 4 E C 0.892 177.471 176.600 -0.034 0.000 1.031 4 E CA -0.679 55.772 56.400 0.084 0.000 0.868 4 E CB 1.479 31.206 29.700 0.045 0.000 1.094 4 E HN 0.550 nan 8.360 nan 0.000 0.401 5 R N 1.366 121.837 120.500 -0.049 0.000 2.171 5 R HA -0.244 4.099 4.340 0.005 0.000 0.232 5 R C 1.871 178.086 176.300 -0.142 0.000 1.116 5 R CA 2.545 58.537 56.100 -0.180 0.000 0.901 5 R CB -0.611 29.726 30.300 0.061 0.000 0.850 5 R HN 0.676 nan 8.270 nan 0.000 0.431 6 c N 0.620 119.198 118.600 -0.037 0.000 2.419 6 c HA -0.054 4.519 4.570 0.005 0.000 0.281 6 c C 2.579 176.658 174.090 -0.017 0.000 1.336 6 c CA 0.872 57.190 56.329 -0.019 0.000 1.770 6 c CB -0.995 41.518 42.510 0.005 0.000 1.929 6 c HN 0.673 nan 8.230 nan 0.000 0.509 7 E N 0.610 120.814 120.200 0.006 0.000 2.051 7 E HA -0.228 4.125 4.350 0.005 0.000 0.192 7 E C 2.072 178.721 176.600 0.082 0.000 0.991 7 E CA 1.106 57.545 56.400 0.065 0.000 0.799 7 E CB -0.190 29.573 29.700 0.104 0.000 0.748 7 E HN 0.518 nan 8.360 nan 0.000 0.449 8 L N 0.976 122.190 121.223 -0.014 0.000 2.056 8 L HA -0.049 4.294 4.340 0.005 0.000 0.207 8 L C 2.326 179.050 176.870 -0.243 0.000 1.078 8 L CA 2.094 56.750 54.840 -0.307 0.000 0.749 8 L CB -0.739 40.943 42.059 -0.628 0.000 0.901 8 L HN 0.183 nan 8.230 nan 0.000 0.433 9 A N -0.205 122.518 122.820 -0.162 0.000 1.892 9 A HA -0.267 4.056 4.320 0.005 0.000 0.218 9 A C 2.445 179.995 177.584 -0.056 0.000 1.188 9 A CA 2.143 54.130 52.037 -0.083 0.000 0.631 9 A CB -0.606 18.377 19.000 -0.029 0.000 0.822 9 A HN 0.521 nan 8.150 nan 0.000 0.447 10 R N -1.246 119.232 120.500 -0.037 0.000 2.092 10 R HA -0.067 4.276 4.340 0.005 0.000 0.231 10 R C 2.291 178.573 176.300 -0.031 0.000 1.119 10 R CA 1.677 57.765 56.100 -0.019 0.000 0.970 10 R CB -0.716 29.583 30.300 -0.001 0.000 0.864 10 R HN 0.551 nan 8.270 nan 0.000 0.440 11 T N 1.714 116.244 114.554 -0.040 0.000 2.746 11 T HA -0.101 4.252 4.350 0.005 0.000 0.267 11 T C 1.880 176.514 174.700 -0.109 0.000 1.039 11 T CA 1.059 63.131 62.100 -0.046 0.000 1.142 11 T CB -0.112 68.746 68.868 -0.016 0.000 0.866 11 T HN 0.130 nan 8.240 nan 0.000 0.444 12 L N 0.459 121.588 121.223 -0.157 0.000 2.056 12 L HA -0.031 4.312 4.340 0.005 0.000 0.207 12 L C 2.698 179.490 176.870 -0.130 0.000 1.078 12 L CA 1.235 55.967 54.840 -0.179 0.000 0.749 12 L CB -0.412 41.535 42.059 -0.188 0.000 0.901 12 L HN 0.196 nan 8.230 nan 0.000 0.433 13 K N 0.384 120.740 120.400 -0.073 0.000 2.057 13 K HA -0.180 4.143 4.320 0.005 0.000 0.207 13 K C 2.279 178.858 176.600 -0.036 0.000 1.049 13 K CA 1.300 57.567 56.287 -0.035 0.000 0.931 13 K CB 0.025 32.520 32.500 -0.007 0.000 0.714 13 K HN 0.161 nan 8.250 nan 0.000 0.440 14 R N 0.249 120.726 120.500 -0.038 0.000 2.120 14 R HA -0.067 4.276 4.340 0.005 0.000 0.234 14 R C 1.954 178.228 176.300 -0.044 0.000 1.123 14 R CA 1.028 57.110 56.100 -0.030 0.000 0.975 14 R CB -0.171 30.116 30.300 -0.021 0.000 0.866 14 R HN 0.252 nan 8.270 nan 0.000 0.446 15 L N -0.252 120.925 121.223 -0.076 0.000 2.627 15 L HA 0.137 4.480 4.340 0.005 0.000 0.233 15 L C 0.961 177.757 176.870 -0.122 0.000 1.144 15 L CA 0.341 55.120 54.840 -0.103 0.000 0.892 15 L CB 0.210 42.187 42.059 -0.138 0.000 1.039 15 L HN 0.426 nan 8.230 nan 0.000 0.442 16 G N -0.751 107.999 108.800 -0.082 0.000 2.137 16 G HA2 -0.273 3.690 3.960 0.005 0.000 0.237 16 G HA3 -0.273 3.690 3.960 0.005 0.000 0.237 16 G C 0.784 175.659 174.900 -0.043 0.000 1.002 16 G CA 0.216 45.290 45.100 -0.043 0.000 0.702 16 G HN 0.144 nan 8.290 nan 0.000 0.515 17 M N 0.208 119.734 119.600 -0.123 0.000 2.476 17 M HA 0.130 4.613 4.480 0.005 0.000 0.262 17 M C 0.867 177.266 176.300 0.165 0.000 1.111 17 M CA 0.296 55.502 55.300 -0.158 0.000 1.127 17 M CB -0.475 31.765 32.600 -0.601 0.000 1.376 17 M HN 0.229 nan 8.290 nan 0.000 0.465 18 D N 1.467 121.945 120.400 0.129 0.000 2.346 18 D HA 0.260 4.903 4.640 0.005 0.000 0.267 18 D C 1.165 177.573 176.300 0.181 0.000 1.320 18 D CA 1.168 55.271 54.000 0.172 0.000 0.951 18 D CB -0.039 40.822 40.800 0.101 0.000 1.079 18 D HN 0.590 nan 8.370 nan 0.000 0.509 19 G N 3.692 112.625 108.800 0.221 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 0.290 175.285 174.900 0.158 0.000 0.979 19 G CA 0.081 45.267 45.100 0.144 0.000 0.650 19 G HN 0.586 nan 8.290 nan 0.000 0.529 20 Y N 1.541 121.948 120.300 0.178 0.000 2.729 20 Y HA 0.319 4.872 4.550 0.005 0.000 0.331 20 Y C 1.358 177.332 175.900 0.123 0.000 1.208 20 Y CA 0.595 58.788 58.100 0.155 0.000 1.521 20 Y CB 0.268 38.851 38.460 0.206 0.000 1.233 20 Y HN 0.368 nan 8.280 nan 0.000 0.539 21 R N 3.966 124.158 120.500 -0.513 0.000 3.405 21 R HA -0.206 4.138 4.340 0.005 0.000 0.258 21 R C 1.035 177.239 176.300 -0.161 0.000 1.030 21 R CA 1.097 56.982 56.100 -0.358 0.000 0.691 21 R CB -1.841 28.232 30.300 -0.378 0.000 1.093 21 R HN 1.336 nan 8.270 nan 0.000 0.448 22 G N -1.484 107.256 108.800 -0.099 0.000 2.168 22 G HA2 -0.339 3.624 3.960 0.005 0.000 0.263 22 G HA3 -0.339 3.624 3.960 0.005 0.000 0.263 22 G C 0.298 175.156 174.900 -0.070 0.000 0.977 22 G CA 0.295 45.356 45.100 -0.066 0.000 0.659 22 G HN 0.436 nan 8.290 nan 0.000 0.533 23 I N 2.440 122.965 120.570 -0.074 0.000 2.325 23 I HA 0.403 4.576 4.170 0.005 0.000 0.291 23 I C 1.244 177.331 176.117 -0.050 0.000 1.019 23 I CA -0.155 61.022 61.300 -0.204 0.000 1.302 23 I CB 1.431 39.083 38.000 -0.580 0.000 1.401 23 I HN 0.320 nan 8.210 nan 0.000 0.485 24 S N 5.519 121.194 115.700 -0.042 0.000 2.589 24 S HA 0.117 4.590 4.470 0.005 0.000 0.265 24 S C 0.944 175.643 174.600 0.165 0.000 1.342 24 S CA -0.581 57.663 58.200 0.074 0.000 1.005 24 S CB 1.058 64.301 63.200 0.071 0.000 0.909 24 S HN 0.575 nan 8.310 nan 0.000 0.555 25 L N 1.906 123.261 121.223 0.220 0.000 2.056 25 L HA 0.085 4.428 4.340 0.005 0.000 0.207 25 L C 2.769 179.774 176.870 0.224 0.000 1.078 25 L CA 2.290 57.292 54.840 0.271 0.000 0.749 25 L CB -1.699 40.459 42.059 0.165 0.000 0.901 25 L HN 0.979 nan 8.230 nan 0.000 0.433 26 A N -0.742 122.184 122.820 0.177 0.000 1.978 26 A HA -0.240 4.083 4.320 0.005 0.000 0.220 26 A C 2.138 179.821 177.584 0.165 0.000 1.170 26 A CA 1.952 54.109 52.037 0.200 0.000 0.636 26 A CB -0.693 18.432 19.000 0.210 0.000 0.810 26 A HN 0.598 nan 8.150 nan 0.000 0.448 27 N N -1.155 117.625 118.700 0.133 0.000 2.142 27 N HA -0.159 4.584 4.740 0.005 0.000 0.186 27 N C 1.642 177.196 175.510 0.072 0.000 1.023 27 N CA 1.427 54.562 53.050 0.142 0.000 0.852 27 N CB -0.371 38.139 38.487 0.039 0.000 0.998 27 N HN 0.783 nan 8.380 nan 0.000 0.424 28 W N 1.111 122.407 121.300 -0.005 0.000 2.363 28 W HA 0.024 4.687 4.660 0.004 0.000 0.296 28 W C 2.358 178.861 176.519 -0.027 0.000 1.212 28 W CA 0.111 57.405 57.345 -0.085 0.000 1.260 28 W CB -0.095 29.301 29.460 -0.107 0.000 1.131 28 W HN 0.008 nan 8.180 nan 0.000 0.530 29 M N -0.934 118.771 119.600 0.175 0.000 2.175 29 M HA -0.158 4.325 4.480 0.005 0.000 0.264 29 M C 2.174 178.332 176.300 -0.238 0.000 1.063 29 M CA 1.092 56.406 55.300 0.023 0.000 1.119 29 M CB -1.848 30.775 32.600 0.037 0.000 1.377 29 M HN 0.196 nan 8.290 nan 0.000 0.415 30 c N 0.567 118.892 118.600 -0.458 0.000 2.446 30 c HA -0.125 4.448 4.570 0.005 0.000 0.277 30 c C 2.778 176.830 174.090 -0.064 0.000 1.275 30 c CA 0.647 56.586 56.329 -0.651 0.000 1.727 30 c CB -1.206 41.128 42.510 -0.292 0.000 2.010 30 c HN 0.509 nan 8.230 nan 0.000 0.486 31 L N 2.275 123.551 121.223 0.088 0.000 1.976 31 L HA 0.049 4.392 4.340 0.005 0.000 0.209 31 L C 2.689 179.623 176.870 0.106 0.000 1.071 31 L CA 2.810 57.726 54.840 0.127 0.000 0.746 31 L CB -1.097 40.954 42.059 -0.014 0.000 0.890 31 L HN 0.334 nan 8.230 nan 0.000 0.432 32 A N -0.699 122.228 122.820 0.179 0.000 1.940 32 A HA -0.265 4.058 4.320 0.005 0.000 0.219 32 A C 2.318 179.905 177.584 0.005 0.000 1.176 32 A CA 2.021 54.143 52.037 0.141 0.000 0.631 32 A CB -0.653 18.435 19.000 0.147 0.000 0.814 32 A HN 0.501 nan 8.150 nan 0.000 0.446 33 K N -0.724 119.615 120.400 -0.101 0.000 1.985 33 K HA -0.170 4.153 4.320 0.005 0.000 0.210 33 K C 1.565 177.814 176.600 -0.584 0.000 1.047 33 K CA 1.972 57.883 56.287 -0.628 0.000 0.932 33 K CB -0.637 31.485 32.500 -0.630 0.000 0.716 33 K HN 0.619 nan 8.250 nan 0.000 0.439 34 W N 1.096 122.331 121.300 -0.109 0.000 2.519 34 W HA 0.026 4.687 4.660 0.002 0.000 0.266 34 W C 2.046 178.551 176.519 -0.022 0.000 1.253 34 W CA 0.267 57.580 57.345 -0.054 0.000 1.274 34 W CB 0.234 29.680 29.460 -0.024 0.000 1.114 34 W HN 0.147 nan 8.180 nan 0.000 0.596 35 E N -0.417 119.867 120.200 0.141 0.000 2.076 35 E HA -0.098 4.255 4.350 0.005 0.000 0.190 35 E C 1.942 178.583 176.600 0.067 0.000 0.979 35 E CA 1.769 58.248 56.400 0.131 0.000 0.807 35 E CB -0.336 29.434 29.700 0.118 0.000 0.761 35 E HN 0.312 nan 8.360 nan 0.000 0.454 36 S N -2.479 113.212 115.700 -0.014 0.000 2.817 36 S HA 0.313 4.786 4.470 0.005 0.000 0.262 36 S C 1.242 175.775 174.600 -0.111 0.000 1.051 36 S CA 0.443 58.623 58.200 -0.034 0.000 1.185 36 S CB 0.984 64.174 63.200 -0.016 0.000 1.152 36 S HN 0.228 nan 8.310 nan 0.000 0.653 37 G N 1.552 110.191 108.800 -0.268 0.000 2.221 37 G HA2 -0.326 3.637 3.960 0.005 0.000 0.265 37 G HA3 -0.326 3.637 3.960 0.005 0.000 0.265 37 G C 0.270 174.979 174.900 -0.319 0.000 1.041 37 G CA 0.081 44.920 45.100 -0.435 0.000 0.807 37 G HN 1.024 nan 8.290 nan 0.000 0.502 38 Y N -3.132 117.117 120.300 -0.084 0.000 4.272 38 Y HA -0.262 4.292 4.550 0.007 0.000 0.232 38 Y C 1.025 176.942 175.900 0.028 0.000 1.149 38 Y CA 0.415 58.483 58.100 -0.053 0.000 1.961 38 Y CB -1.721 36.745 38.460 0.010 0.000 1.611 38 Y HN 0.597 nan 8.280 nan 0.000 0.682 39 N N 1.371 120.132 118.700 0.102 0.000 2.457 39 N HA 0.174 4.917 4.740 0.005 0.000 0.250 39 N C 0.879 176.426 175.510 0.062 0.000 0.982 39 N CA 0.329 53.430 53.050 0.084 0.000 0.941 39 N CB 1.271 39.780 38.487 0.037 0.000 1.120 39 N HN 0.217 nan 8.380 nan 0.000 0.505 40 T N 1.180 115.790 114.554 0.092 0.000 2.962 40 T HA -0.036 4.317 4.350 0.005 0.000 0.270 40 T C 1.180 175.917 174.700 0.062 0.000 1.088 40 T CA 0.990 63.129 62.100 0.065 0.000 1.127 40 T CB -0.041 68.890 68.868 0.103 0.000 0.883 40 T HN 0.489 nan 8.240 nan 0.000 0.493 41 R N 1.065 121.600 120.500 0.058 0.000 2.334 41 R HA 0.516 4.859 4.340 0.005 0.000 0.216 41 R C 0.889 177.227 176.300 0.065 0.000 0.905 41 R CA 0.001 56.139 56.100 0.065 0.000 1.064 41 R CB 0.083 30.411 30.300 0.046 0.000 1.046 41 R HN 0.445 nan 8.270 nan 0.000 0.508 42 A N 1.831 124.684 122.820 0.055 0.000 2.531 42 A HA 0.203 4.526 4.320 0.005 0.000 0.236 42 A C 0.453 178.064 177.584 0.046 0.000 1.062 42 A CA 0.501 52.565 52.037 0.044 0.000 0.760 42 A CB 0.178 19.200 19.000 0.037 0.000 0.995 42 A HN 0.297 nan 8.150 nan 0.000 0.501 43 T N -0.243 114.320 114.554 0.015 0.000 2.932 43 T HA 0.614 4.967 4.350 0.005 0.000 0.318 43 T C -1.166 173.515 174.700 -0.032 0.000 1.265 43 T CA -0.956 61.113 62.100 -0.052 0.000 1.036 43 T CB 1.632 70.453 68.868 -0.078 0.000 1.209 43 T HN 0.616 nan 8.240 nan 0.000 0.484 44 N N 0.714 119.379 118.700 -0.059 0.000 2.478 44 N HA 0.306 5.049 4.740 0.005 0.000 0.291 44 N C -2.024 173.501 175.510 0.025 0.000 1.090 44 N CA -0.622 52.433 53.050 0.007 0.000 0.911 44 N CB 1.752 40.254 38.487 0.026 0.000 1.546 44 N HN 0.846 nan 8.380 nan 0.000 0.500 45 Y N 2.772 123.035 120.300 -0.062 0.000 2.304 45 Y HA 0.412 4.964 4.550 0.004 0.000 0.328 45 Y C -0.254 175.636 175.900 -0.017 0.000 1.123 45 Y CA -0.439 57.631 58.100 -0.050 0.000 1.218 45 Y CB 0.723 39.162 38.460 -0.035 0.000 1.207 45 Y HN 0.389 nan 8.280 nan 0.000 0.495 46 N N 5.838 124.136 118.700 -0.671 0.000 2.609 46 N HA 0.201 4.944 4.740 0.005 0.000 0.234 46 N C 0.343 175.333 175.510 -0.866 0.000 1.001 46 N CA 0.206 52.940 53.050 -0.527 0.000 0.926 46 N CB 1.735 40.070 38.487 -0.254 0.000 1.130 46 N HN 0.888 nan 8.380 nan 0.000 0.510 47 A N 2.090 124.472 122.820 -0.729 0.000 1.978 47 A HA -0.104 4.220 4.320 0.005 0.000 0.220 47 A C 2.086 179.544 177.584 -0.211 0.000 1.170 47 A CA 2.011 53.785 52.037 -0.439 0.000 0.636 47 A CB -0.667 18.277 19.000 -0.094 0.000 0.810 47 A HN 0.606 nan 8.150 nan 0.000 0.448 48 G N 0.224 108.920 108.800 -0.173 0.000 2.422 48 G HA2 -0.217 3.746 3.960 0.005 0.000 0.218 48 G HA3 -0.217 3.746 3.960 0.005 0.000 0.218 48 G C 1.078 175.929 174.900 -0.081 0.000 1.146 48 G CA 1.473 46.518 45.100 -0.092 0.000 0.769 48 G HN 0.714 nan 8.290 nan 0.000 0.547 49 D N -1.604 118.727 120.400 -0.116 0.000 2.503 49 D HA 0.039 4.682 4.640 0.005 0.000 0.218 49 D C 0.900 177.156 176.300 -0.073 0.000 1.183 49 D CA -0.455 53.498 54.000 -0.078 0.000 0.827 49 D CB -0.225 40.537 40.800 -0.064 0.000 1.034 49 D HN 0.261 nan 8.370 nan 0.000 0.510 50 R N 0.138 120.571 120.500 -0.111 0.000 3.651 50 R HA -0.135 4.208 4.340 0.005 0.000 0.292 50 R C -0.131 176.225 176.300 0.093 0.000 1.161 50 R CA 0.967 57.087 56.100 0.033 0.000 0.787 50 R CB -2.917 27.448 30.300 0.109 0.000 1.249 50 R HN 0.508 nan 8.270 nan 0.000 0.476 51 S N -1.133 114.546 115.700 -0.035 0.000 2.739 51 S HA 0.785 5.258 4.470 0.005 0.000 0.306 51 S C 0.033 174.678 174.600 0.075 0.000 1.115 51 S CA -0.551 57.675 58.200 0.043 0.000 0.985 51 S CB 2.958 66.150 63.200 -0.015 0.000 1.133 51 S HN 0.114 nan 8.310 nan 0.000 0.541 52 T N 1.356 115.974 114.554 0.106 0.000 2.909 52 T HA 0.505 4.858 4.350 0.005 0.000 0.299 52 T C -1.880 172.745 174.700 -0.124 0.000 1.073 52 T CA -0.755 61.319 62.100 -0.044 0.000 0.999 52 T CB 1.492 70.222 68.868 -0.230 0.000 1.098 52 T HN 0.640 nan 8.240 nan 0.000 0.477 53 D N 1.564 121.863 120.400 -0.167 0.000 2.193 53 D HA 0.413 5.056 4.640 0.005 0.000 0.244 53 D C -0.924 175.275 176.300 -0.168 0.000 1.064 53 D CA -0.033 53.964 54.000 -0.005 0.000 0.845 53 D CB 1.180 42.033 40.800 0.089 0.000 1.148 53 D HN 0.423 nan 8.370 nan 0.000 0.464 54 Y N 0.305 120.712 120.300 0.178 0.000 2.446 54 Y HA 0.503 5.057 4.550 0.006 0.000 0.345 54 Y C 1.184 177.165 175.900 0.134 0.000 0.984 54 Y CA -0.378 57.807 58.100 0.142 0.000 1.058 54 Y CB 2.154 40.693 38.460 0.132 0.000 1.220 54 Y HN 0.643 nan 8.280 nan 0.000 0.455 55 G N 1.873 110.819 108.800 0.243 0.000 2.693 55 G HA2 -0.306 3.657 3.960 0.005 0.000 0.226 55 G HA3 -0.306 3.657 3.960 0.005 0.000 0.226 55 G C 0.615 175.536 174.900 0.035 0.000 1.354 55 G CA -0.023 45.154 45.100 0.127 0.000 0.873 55 G HN 0.890 nan 8.290 nan 0.000 0.562 56 I N -0.494 120.006 120.570 -0.117 0.000 2.454 56 I HA 0.044 4.217 4.170 0.005 0.000 0.254 56 I C 1.979 177.888 176.117 -0.347 0.000 1.156 56 I CA 1.681 62.805 61.300 -0.292 0.000 1.433 56 I CB -0.157 37.538 38.000 -0.508 0.000 1.082 56 I HN 0.414 nan 8.210 nan 0.000 0.432 57 F N 0.138 120.104 119.950 0.027 0.000 2.695 57 F HA 0.198 4.728 4.527 0.005 0.000 0.303 57 F C 0.544 176.446 175.800 0.171 0.000 1.091 57 F CA -0.534 57.450 58.000 -0.026 0.000 1.300 57 F CB 0.311 39.277 39.000 -0.055 0.000 1.071 57 F HN -0.047 nan 8.300 nan 0.000 0.578 58 Q N 1.460 121.457 119.800 0.327 0.000 2.447 58 Q HA -0.195 4.148 4.340 0.005 0.000 0.348 58 Q C -0.413 175.874 176.000 0.479 0.000 1.421 58 Q CA 0.665 56.673 55.803 0.341 0.000 0.978 58 Q CB -1.774 27.134 28.738 0.284 0.000 1.191 58 Q HN 0.520 nan 8.270 nan 0.000 0.371 59 I N 1.095 121.949 120.570 0.474 0.000 2.441 59 I HA 0.100 4.273 4.170 0.005 0.000 0.287 59 I C 1.277 177.665 176.117 0.452 0.000 1.049 59 I CA -0.107 61.460 61.300 0.446 0.000 1.381 59 I CB 0.703 38.927 38.000 0.373 0.000 1.409 59 I HN 0.180 nan 8.210 nan 0.000 0.523 60 N N 3.627 122.611 118.700 0.473 0.000 2.520 60 N HA 0.001 4.744 4.740 0.005 0.000 0.273 60 N C 1.042 176.804 175.510 0.419 0.000 1.155 60 N CA -0.046 53.262 53.050 0.430 0.000 0.967 60 N CB 1.254 39.978 38.487 0.395 0.000 1.092 60 N HN 0.719 nan 8.380 nan 0.000 0.457 61 S N 3.409 119.303 115.700 0.323 0.000 2.474 61 S HA -0.130 4.343 4.470 0.005 0.000 0.235 61 S C 1.767 176.376 174.600 0.015 0.000 0.997 61 S CA 0.463 58.804 58.200 0.235 0.000 0.949 61 S CB -0.038 63.354 63.200 0.319 0.000 0.766 61 S HN 0.716 nan 8.310 nan 0.000 0.517 62 R N 0.358 120.771 120.500 -0.145 0.000 2.096 62 R HA -0.075 4.268 4.340 0.005 0.000 0.235 62 R C 1.149 177.034 176.300 -0.692 0.000 1.127 62 R CA 1.773 57.556 56.100 -0.528 0.000 0.968 62 R CB -0.181 29.558 30.300 -0.936 0.000 0.861 62 R HN 0.650 nan 8.270 nan 0.000 0.440 63 Y N -3.892 116.231 120.300 -0.295 0.000 2.512 63 Y HA 0.202 4.755 4.550 0.005 0.000 0.268 63 Y C 1.164 176.612 175.900 -0.753 0.000 1.102 63 Y CA -0.693 57.015 58.100 -0.653 0.000 1.261 63 Y CB -0.007 37.804 38.460 -1.081 0.000 1.250 63 Y HN 0.004 nan 8.280 nan 0.000 0.506 64 W N 0.261 121.642 121.300 0.136 0.000 2.699 64 W HA 0.296 4.959 4.660 0.005 0.000 0.265 64 W C 0.520 177.049 176.519 0.017 0.000 1.210 64 W CA -0.031 57.353 57.345 0.064 0.000 1.414 64 W CB 0.212 29.727 29.460 0.092 0.000 1.043 64 W HN 0.010 nan 8.180 nan 0.000 0.599 65 c N -0.275 118.450 118.600 0.208 0.000 2.994 65 c HA 0.687 5.260 4.570 0.005 0.000 0.304 65 c C -0.593 173.508 174.090 0.018 0.000 1.273 65 c CA -1.335 55.047 56.329 0.088 0.000 1.537 65 c CB 0.965 43.513 42.510 0.063 0.000 2.001 65 c HN 0.183 nan 8.230 nan 0.000 0.471 66 N N 0.862 119.550 118.700 -0.020 0.000 2.419 66 N HA 0.499 5.242 4.740 0.005 0.000 0.277 66 N C 0.009 175.489 175.510 -0.050 0.000 1.006 66 N CA -0.119 52.915 53.050 -0.026 0.000 0.923 66 N CB 1.142 39.619 38.487 -0.017 0.000 1.140 66 N HN 0.858 nan 8.380 nan 0.000 0.488 67 D N 1.938 122.327 120.400 -0.018 0.000 2.503 67 D HA 0.192 4.835 4.640 0.005 0.000 0.218 67 D C 1.158 177.471 176.300 0.022 0.000 1.183 67 D CA 0.193 54.190 54.000 -0.006 0.000 0.827 67 D CB -0.405 40.438 40.800 0.071 0.000 1.034 67 D HN 0.706 nan 8.370 nan 0.000 0.510 68 G N 2.091 110.899 108.800 0.013 0.000 2.238 68 G HA2 -0.434 3.529 3.960 0.005 0.000 0.270 68 G HA3 -0.434 3.529 3.960 0.005 0.000 0.270 68 G C 0.905 175.817 174.900 0.020 0.000 0.977 68 G CA 1.091 46.198 45.100 0.012 0.000 0.639 68 G HN 0.635 nan 8.290 nan 0.000 0.544 69 K N -0.466 119.958 120.400 0.039 0.000 2.438 69 K HA 0.388 4.711 4.320 0.005 0.000 0.205 69 K C -0.047 176.587 176.600 0.057 0.000 1.033 69 K CA 0.224 56.537 56.287 0.043 0.000 1.089 69 K CB 0.542 33.069 32.500 0.045 0.000 0.857 69 K HN 0.175 nan 8.250 nan 0.000 0.522 70 T N 3.547 118.129 114.554 0.046 0.000 2.758 70 T HA 0.313 4.666 4.350 0.005 0.000 0.285 70 T C -2.664 172.029 174.700 -0.011 0.000 0.981 70 T CA -1.654 60.465 62.100 0.031 0.000 0.965 70 T CB 1.536 70.416 68.868 0.020 0.000 0.927 70 T HN -0.006 nan 8.240 nan 0.000 0.448 71 P HA 0.195 nan 4.420 nan 0.000 0.263 71 P C 1.049 178.314 177.300 -0.058 0.000 1.195 71 P CA 0.545 63.629 63.100 -0.027 0.000 0.762 71 P CB 0.197 31.886 31.700 -0.018 0.000 0.799 72 G N 2.519 111.288 108.800 -0.051 0.000 2.337 72 G HA2 -0.177 3.786 3.960 0.005 0.000 0.290 72 G HA3 -0.177 3.786 3.960 0.005 0.000 0.290 72 G C 0.528 175.365 174.900 -0.104 0.000 1.003 72 G CA 0.176 45.237 45.100 -0.065 0.000 0.825 72 G HN 0.841 nan 8.290 nan 0.000 0.509 73 A N -1.291 121.459 122.820 -0.116 0.000 2.332 73 A HA 0.853 5.176 4.320 0.005 0.000 0.258 73 A C 0.847 178.348 177.584 -0.137 0.000 1.087 73 A CA 0.259 52.193 52.037 -0.172 0.000 0.802 73 A CB 1.075 19.988 19.000 -0.146 0.000 1.042 73 A HN 1.804 nan 8.150 nan 0.000 0.489 74 V N -1.045 118.765 119.914 -0.173 0.000 3.204 74 V HA 0.769 4.892 4.120 0.005 0.000 0.316 74 V C -0.252 175.751 176.094 -0.152 0.000 1.160 74 V CA -0.849 61.365 62.300 -0.142 0.000 1.044 74 V CB 1.936 33.673 31.823 -0.143 0.000 1.136 74 V HN 0.832 nan 8.190 nan 0.000 0.455 75 N N -0.130 118.466 118.700 -0.172 0.000 2.750 75 N HA 0.535 5.278 4.740 0.005 0.000 0.253 75 N C 0.424 175.718 175.510 -0.359 0.000 1.408 75 N CA 0.227 53.170 53.050 -0.178 0.000 0.780 75 N CB 1.035 39.450 38.487 -0.121 0.000 1.191 75 N HN 1.005 nan 8.380 nan 0.000 0.511 76 A N 0.339 123.012 122.820 -0.244 0.000 2.019 76 A HA -0.072 4.251 4.320 0.005 0.000 0.219 76 A C 1.756 179.318 177.584 -0.036 0.000 1.164 76 A CA 1.115 53.041 52.037 -0.186 0.000 0.644 76 A CB -0.384 18.528 19.000 -0.147 0.000 0.805 76 A HN 0.650 nan 8.150 nan 0.000 0.449 77 c N -1.748 116.918 118.600 0.111 0.000 2.626 77 c HA 0.254 4.827 4.570 0.005 0.000 0.266 77 c C 0.608 174.783 174.090 0.142 0.000 1.317 77 c CA -0.026 56.405 56.329 0.170 0.000 1.716 77 c CB -2.022 40.612 42.510 0.206 0.000 1.819 77 c HN 0.789 nan 8.230 nan 0.000 0.578 78 H N -0.547 118.584 119.070 0.102 0.000 2.677 78 H HA -0.145 4.414 4.556 0.005 0.000 0.321 78 H C -0.428 174.929 175.328 0.048 0.000 1.171 78 H CA 0.477 56.561 56.048 0.060 0.000 1.139 78 H CB -1.547 28.244 29.762 0.049 0.000 1.515 78 H HN 0.478 nan 8.280 nan 0.000 0.423 79 L N -0.450 120.832 121.223 0.098 0.000 2.376 79 L HA 0.454 4.797 4.340 0.005 0.000 0.258 79 L C 0.313 177.195 176.870 0.020 0.000 1.013 79 L CA -0.987 53.892 54.840 0.064 0.000 0.822 79 L CB 2.168 44.264 42.059 0.063 0.000 1.388 79 L HN 0.215 nan 8.230 nan 0.000 0.413 80 S N -0.455 115.243 115.700 -0.004 0.000 2.565 80 S HA 0.080 4.553 4.470 0.005 0.000 0.276 80 S C 1.062 175.599 174.600 -0.105 0.000 1.326 80 S CA -0.668 57.504 58.200 -0.046 0.000 1.045 80 S CB 0.964 64.141 63.200 -0.038 0.000 0.918 80 S HN 0.708 nan 8.310 nan 0.000 0.505 81 c N 3.504 121.972 118.600 -0.221 0.000 2.419 81 c HA -0.027 4.546 4.570 0.005 0.000 0.283 81 c C 3.024 176.874 174.090 -0.402 0.000 1.373 81 c CA 1.045 57.091 56.329 -0.471 0.000 1.781 81 c CB -1.858 40.000 42.510 -1.087 0.000 1.886 81 c HN 1.001 nan 8.230 nan 0.000 0.520 82 S N 1.046 116.609 115.700 -0.228 0.000 2.399 82 S HA -0.124 4.349 4.470 0.005 0.000 0.231 82 S C 2.001 176.573 174.600 -0.048 0.000 1.022 82 S CA 1.444 59.582 58.200 -0.103 0.000 0.983 82 S CB -0.243 62.924 63.200 -0.054 0.000 0.803 82 S HN 0.640 nan 8.310 nan 0.000 0.480 83 A N 0.965 123.759 122.820 -0.044 0.000 2.070 83 A HA 0.141 4.464 4.320 0.005 0.000 0.220 83 A C 1.841 179.433 177.584 0.014 0.000 1.159 83 A CA 0.999 53.033 52.037 -0.006 0.000 0.656 83 A CB -0.523 18.479 19.000 0.004 0.000 0.800 83 A HN 0.616 nan 8.150 nan 0.000 0.453 84 L N -0.968 120.262 121.223 0.012 0.000 2.611 84 L HA 0.210 4.553 4.340 0.005 0.000 0.229 84 L C 0.853 177.778 176.870 0.092 0.000 1.137 84 L CA 0.050 54.931 54.840 0.068 0.000 0.901 84 L CB -0.044 42.089 42.059 0.123 0.000 1.098 84 L HN 0.309 nan 8.230 nan 0.000 0.456 85 L N -0.847 120.417 121.223 0.068 0.000 2.959 85 L HA 0.234 4.577 4.340 0.005 0.000 0.259 85 L C 0.438 177.340 176.870 0.054 0.000 1.185 85 L CA -0.102 54.789 54.840 0.085 0.000 0.998 85 L CB 0.400 42.522 42.059 0.105 0.000 1.337 85 L HN 0.286 nan 8.230 nan 0.000 0.555 86 Q N -0.010 119.814 119.800 0.041 0.000 2.312 86 Q HA 0.058 4.401 4.340 0.005 0.000 0.236 86 Q C 0.111 176.134 176.000 0.038 0.000 0.965 86 Q CA -0.494 55.328 55.803 0.030 0.000 0.894 86 Q CB 1.440 30.192 28.738 0.024 0.000 1.225 86 Q HN 0.000 nan 8.270 nan 0.000 0.478 87 D N 0.320 120.732 120.400 0.020 0.000 2.144 87 D HA -0.111 4.532 4.640 0.005 0.000 0.200 87 D C 0.228 176.563 176.300 0.058 0.000 0.978 87 D CA 0.957 54.961 54.000 0.007 0.000 0.833 87 D CB 0.049 40.819 40.800 -0.051 0.000 0.961 87 D HN 0.377 nan 8.370 nan 0.000 0.470 88 N N 1.108 119.835 118.700 0.045 0.000 2.470 88 N HA 0.007 4.750 4.740 0.005 0.000 0.268 88 N C 0.883 176.433 175.510 0.065 0.000 1.136 88 N CA -0.055 53.033 53.050 0.063 0.000 0.961 88 N CB 0.876 39.380 38.487 0.028 0.000 1.067 88 N HN 0.126 nan 8.380 nan 0.000 0.468 89 I N 1.434 122.049 120.570 0.076 0.000 3.812 89 I HA 0.204 4.377 4.170 0.005 0.000 0.320 89 I C 1.643 177.748 176.117 -0.020 0.000 1.276 89 I CA -0.294 61.008 61.300 0.002 0.000 1.164 89 I CB 0.079 38.018 38.000 -0.102 0.000 1.009 89 I HN 0.355 nan 8.210 nan 0.000 0.431 90 A N 2.211 125.025 122.820 -0.010 0.000 1.873 90 A HA -0.249 4.074 4.320 0.005 0.000 0.218 90 A C 1.957 179.528 177.584 -0.022 0.000 1.193 90 A CA 2.451 54.472 52.037 -0.027 0.000 0.629 90 A CB -0.723 18.267 19.000 -0.017 0.000 0.826 90 A HN 0.517 nan 8.150 nan 0.000 0.447 91 D N -0.167 120.233 120.400 0.000 0.000 2.144 91 D HA -0.039 4.604 4.640 0.005 0.000 0.199 91 D C 2.191 178.511 176.300 0.032 0.000 0.984 91 D CA 1.462 55.471 54.000 0.014 0.000 0.834 91 D CB -0.435 40.379 40.800 0.023 0.000 0.955 91 D HN 0.462 nan 8.370 nan 0.000 0.465 92 A N 0.652 123.501 122.820 0.048 0.000 1.969 92 A HA -0.094 4.229 4.320 0.005 0.000 0.218 92 A C 2.517 180.193 177.584 0.155 0.000 1.169 92 A CA 0.848 52.958 52.037 0.120 0.000 0.635 92 A CB -0.546 18.503 19.000 0.080 0.000 0.810 92 A HN 0.134 nan 8.150 nan 0.000 0.445 93 V N -0.291 119.653 119.914 0.050 0.000 2.358 93 V HA -0.197 3.926 4.120 0.005 0.000 0.246 93 V C 3.034 179.004 176.094 -0.207 0.000 1.047 93 V CA 1.784 64.024 62.300 -0.100 0.000 1.035 93 V CB -1.020 30.703 31.823 -0.167 0.000 0.658 93 V HN 0.599 nan 8.190 nan 0.000 0.452 94 A N -1.263 121.483 122.820 -0.124 0.000 1.933 94 A HA -0.280 4.043 4.320 0.005 0.000 0.218 94 A C 2.393 179.929 177.584 -0.081 0.000 1.175 94 A CA 2.058 54.024 52.037 -0.118 0.000 0.628 94 A CB -1.121 17.849 19.000 -0.050 0.000 0.814 94 A HN 0.598 nan 8.150 nan 0.000 0.444 95 c N -0.856 117.730 118.600 -0.022 0.000 2.457 95 c HA 0.192 4.765 4.570 0.005 0.000 0.278 95 c C 3.162 177.210 174.090 -0.069 0.000 1.309 95 c CA 0.967 57.302 56.329 0.009 0.000 1.735 95 c CB -1.282 41.278 42.510 0.082 0.000 1.992 95 c HN 0.669 nan 8.230 nan 0.000 0.493 96 A N 0.378 123.150 122.820 -0.081 0.000 1.933 96 A HA -0.184 4.139 4.320 0.005 0.000 0.218 96 A C 2.201 179.747 177.584 -0.064 0.000 1.175 96 A CA 1.834 53.811 52.037 -0.100 0.000 0.628 96 A CB -0.545 18.079 19.000 -0.627 0.000 0.814 96 A HN 0.758 nan 8.150 nan 0.000 0.444 97 K N -0.954 119.311 120.400 -0.224 0.000 2.057 97 K HA -0.159 4.164 4.320 0.005 0.000 0.206 97 K C 2.324 178.954 176.600 0.051 0.000 1.050 97 K CA 1.422 57.588 56.287 -0.203 0.000 0.935 97 K CB -0.153 31.962 32.500 -0.642 0.000 0.715 97 K HN 0.318 nan 8.250 nan 0.000 0.439 98 R N 1.506 121.999 120.500 -0.012 0.000 2.091 98 R HA -0.120 4.223 4.340 0.005 0.000 0.238 98 R C 1.857 178.126 176.300 -0.053 0.000 1.136 98 R CA 1.496 57.625 56.100 0.049 0.000 0.959 98 R CB -0.881 29.479 30.300 0.101 0.000 0.856 98 R HN -0.006 nan 8.270 nan 0.000 0.437 99 V N 0.685 120.380 119.914 -0.364 0.000 2.295 99 V HA -0.231 3.892 4.120 0.005 0.000 0.246 99 V C 2.313 178.250 176.094 -0.261 0.000 1.049 99 V CA 1.860 63.711 62.300 -0.749 0.000 1.024 99 V CB -0.747 30.414 31.823 -1.103 0.000 0.648 99 V HN 0.451 nan 8.190 nan 0.000 0.447 100 V N -1.404 118.497 119.914 -0.021 0.000 3.305 100 V HA -0.048 4.075 4.120 0.005 0.000 0.269 100 V C 2.178 178.309 176.094 0.062 0.000 1.157 100 V CA 1.306 63.637 62.300 0.052 0.000 1.157 100 V CB -1.035 30.892 31.823 0.175 0.000 0.772 100 V HN 0.421 nan 8.190 nan 0.000 0.498 101 R N 0.413 120.975 120.500 0.103 0.000 2.280 101 R HA 0.065 4.408 4.340 0.005 0.000 0.207 101 R C 0.267 176.597 176.300 0.051 0.000 1.043 101 R CA 0.513 56.666 56.100 0.087 0.000 1.006 101 R CB -0.172 30.206 30.300 0.131 0.000 0.885 101 R HN 0.549 nan 8.270 nan 0.000 0.467 102 D N 0.110 120.539 120.400 0.049 0.000 2.358 102 D HA 0.042 4.685 4.640 0.005 0.000 0.244 102 D C -1.194 175.102 176.300 -0.006 0.000 1.163 102 D CA -1.832 52.194 54.000 0.043 0.000 0.945 102 D CB 0.641 41.495 40.800 0.091 0.000 1.152 102 D HN -0.134 nan 8.370 nan 0.000 0.451 103 P HA -0.233 nan 4.420 nan 0.000 0.216 103 P C 0.953 178.226 177.300 -0.046 0.000 1.154 103 P CA 1.503 64.587 63.100 -0.028 0.000 0.865 103 P CB 0.308 31.994 31.700 -0.023 0.000 0.789 104 Q N -0.642 119.126 119.800 -0.054 0.000 2.226 104 Q HA 0.008 4.351 4.340 0.005 0.000 0.204 104 Q C 1.469 177.401 176.000 -0.113 0.000 0.975 104 Q CA 0.917 56.677 55.803 -0.072 0.000 0.866 104 Q CB -0.530 28.162 28.738 -0.077 0.000 0.915 104 Q HN 0.335 nan 8.270 nan 0.000 0.440 105 G N 1.000 109.728 108.800 -0.120 0.000 2.564 105 G HA2 -0.375 3.588 3.960 0.005 0.000 0.273 105 G HA3 -0.375 3.588 3.960 0.005 0.000 0.273 105 G C 0.495 175.254 174.900 -0.235 0.000 1.242 105 G CA 0.103 45.103 45.100 -0.167 0.000 0.951 105 G HN 0.338 nan 8.290 nan 0.000 0.564 106 I N 1.474 121.786 120.570 -0.431 0.000 2.399 106 I HA -0.090 4.083 4.170 0.005 0.000 0.254 106 I C 2.692 178.557 176.117 -0.419 0.000 1.146 106 I CA 2.212 63.134 61.300 -0.629 0.000 1.412 106 I CB -0.240 36.937 38.000 -1.372 0.000 1.076 106 I HN 0.507 nan 8.210 nan 0.000 0.432 107 R N 0.234 120.534 120.500 -0.332 0.000 2.341 107 R HA -0.077 4.266 4.340 0.005 0.000 0.213 107 R C 2.218 178.541 176.300 0.039 0.000 1.082 107 R CA 0.777 56.880 56.100 0.005 0.000 1.017 107 R CB -0.497 29.822 30.300 0.032 0.000 0.860 107 R HN 0.478 nan 8.270 nan 0.000 0.473 108 A N 0.639 123.411 122.820 -0.081 0.000 1.978 108 A HA -0.138 4.185 4.320 0.005 0.000 0.220 108 A C 0.412 177.880 177.584 -0.193 0.000 1.170 108 A CA 0.659 52.560 52.037 -0.226 0.000 0.636 108 A CB -0.185 18.500 19.000 -0.525 0.000 0.810 108 A HN 0.306 nan 8.150 nan 0.000 0.448 109 W N 0.563 121.877 121.300 0.023 0.000 2.342 109 W HA 0.237 4.899 4.660 0.005 0.000 0.310 109 W C 1.072 177.682 176.519 0.152 0.000 1.128 109 W CA -0.828 56.576 57.345 0.099 0.000 1.322 109 W CB 0.714 30.248 29.460 0.123 0.000 1.251 109 W HN 0.265 nan 8.180 nan 0.000 0.439 110 I N 3.897 124.634 120.570 0.279 0.000 2.335 110 I HA -0.267 3.906 4.170 0.005 0.000 0.251 110 I C 1.908 178.148 176.117 0.205 0.000 1.129 110 I CA 2.053 63.477 61.300 0.206 0.000 1.402 110 I CB -0.659 37.414 38.000 0.122 0.000 1.069 110 I HN 0.372 nan 8.210 nan 0.000 0.424 111 A N 0.049 123.019 122.820 0.250 0.000 2.019 111 A HA -0.272 4.051 4.320 0.005 0.000 0.219 111 A C 2.105 179.781 177.584 0.153 0.000 1.164 111 A CA 1.459 53.600 52.037 0.173 0.000 0.644 111 A CB -1.287 17.846 19.000 0.222 0.000 0.805 111 A HN 0.741 nan 8.150 nan 0.000 0.449 112 W N 0.830 122.195 121.300 0.110 0.000 2.381 112 W HA -0.159 4.505 4.660 0.005 0.000 0.301 112 W C 2.320 178.844 176.519 0.009 0.000 1.205 112 W CA 1.871 59.245 57.345 0.048 0.000 1.285 112 W CB -0.119 29.377 29.460 0.060 0.000 1.133 112 W HN 0.255 nan 8.180 nan 0.000 0.521 113 R N -0.007 120.598 120.500 0.175 0.000 2.080 113 R HA -0.198 4.145 4.340 0.005 0.000 0.236 113 R C 1.889 178.078 176.300 -0.185 0.000 1.137 113 R CA 1.839 57.926 56.100 -0.021 0.000 0.943 113 R CB -1.010 29.359 30.300 0.114 0.000 0.846 113 R HN 0.201 nan 8.270 nan 0.000 0.431 114 N N 0.497 119.122 118.700 -0.124 0.000 2.166 114 N HA -0.135 4.608 4.740 0.005 0.000 0.186 114 N C 1.254 176.581 175.510 -0.304 0.000 1.019 114 N CA 1.344 54.285 53.050 -0.181 0.000 0.856 114 N CB -0.028 38.373 38.487 -0.144 0.000 0.993 114 N HN 0.287 nan 8.380 nan 0.000 0.426 115 R N -1.614 118.655 120.500 -0.385 0.000 2.509 115 R HA 0.346 4.689 4.340 0.005 0.000 0.297 115 R C 0.548 176.610 176.300 -0.397 0.000 0.951 115 R CA -0.008 55.782 56.100 -0.516 0.000 1.103 115 R CB 0.535 30.227 30.300 -1.012 0.000 1.283 115 R HN 0.193 nan 8.270 nan 0.000 0.534 116 c N -0.393 117.878 118.600 -0.548 0.000 3.054 116 c HA 0.123 4.696 4.570 0.005 0.000 0.527 116 c C 1.019 174.593 174.090 -0.859 0.000 1.347 116 c CA -0.311 55.632 56.329 -0.643 0.000 2.453 116 c CB 0.132 42.113 42.510 -0.882 0.000 3.406 116 c HN 0.390 nan 8.230 nan 0.000 0.562 117 Q N 2.235 121.265 119.800 -1.283 0.000 2.286 117 Q HA 0.038 4.381 4.340 0.005 0.000 0.290 117 Q C -0.098 175.652 176.000 -0.417 0.000 1.049 117 Q CA 0.855 56.049 55.803 -1.015 0.000 0.923 117 Q CB -0.070 28.181 28.738 -0.812 0.000 1.183 117 Q HN 0.677 nan 8.270 nan 0.000 0.383 118 N N 1.969 120.533 118.700 -0.226 0.000 2.721 118 N HA -0.232 4.511 4.740 0.005 0.000 0.249 118 N C -1.078 174.367 175.510 -0.109 0.000 1.072 118 N CA 0.391 53.373 53.050 -0.113 0.000 0.710 118 N CB -0.386 38.048 38.487 -0.089 0.000 0.993 118 N HN 0.518 nan 8.380 nan 0.000 0.547 119 R N 0.316 120.747 120.500 -0.115 0.000 2.892 119 R HA 0.282 4.625 4.340 0.005 0.000 0.265 119 R C -0.697 175.598 176.300 -0.010 0.000 1.025 119 R CA -0.790 55.268 56.100 -0.070 0.000 0.982 119 R CB 0.872 31.119 30.300 -0.090 0.000 1.185 119 R HN 0.002 nan 8.270 nan 0.000 0.484 120 D N 2.062 122.468 120.400 0.010 0.000 2.422 120 D HA 0.075 4.718 4.640 0.005 0.000 0.227 120 D C 0.799 177.140 176.300 0.069 0.000 1.190 120 D CA -0.174 53.843 54.000 0.029 0.000 0.905 120 D CB 0.742 41.546 40.800 0.007 0.000 1.034 120 D HN 0.354 nan 8.370 nan 0.000 0.507 121 V N 1.853 121.846 119.914 0.131 0.000 3.514 121 V HA 0.231 4.354 4.120 0.005 0.000 0.301 121 V C 1.935 178.175 176.094 0.243 0.000 1.346 121 V CA -0.159 62.316 62.300 0.290 0.000 1.156 121 V CB -0.393 31.645 31.823 0.358 0.000 1.029 121 V HN 0.268 nan 8.190 nan 0.000 0.428 122 R N 1.867 122.432 120.500 0.107 0.000 2.083 122 R HA -0.226 4.117 4.340 0.005 0.000 0.237 122 R C 2.455 178.783 176.300 0.046 0.000 1.137 122 R CA 2.335 58.482 56.100 0.079 0.000 0.951 122 R CB -0.443 29.881 30.300 0.040 0.000 0.851 122 R HN 0.875 nan 8.270 nan 0.000 0.434 123 Q N -0.381 119.386 119.800 -0.055 0.000 2.325 123 Q HA -0.233 4.110 4.340 0.005 0.000 0.211 123 Q C 1.163 177.083 176.000 -0.133 0.000 0.988 123 Q CA 1.747 57.467 55.803 -0.138 0.000 0.887 123 Q CB -0.452 28.132 28.738 -0.257 0.000 0.915 123 Q HN 0.444 nan 8.270 nan 0.000 0.440 124 Y N 1.002 121.349 120.300 0.078 0.000 2.314 124 Y HA -0.058 4.494 4.550 0.004 0.000 0.293 124 Y C 2.284 178.220 175.900 0.060 0.000 1.129 124 Y CA 1.147 59.301 58.100 0.089 0.000 1.201 124 Y CB 0.287 38.821 38.460 0.123 0.000 0.999 124 Y HN 0.242 nan 8.280 nan 0.000 0.541 125 V N -3.333 116.696 119.914 0.191 0.000 3.528 125 V HA 0.205 4.328 4.120 0.005 0.000 0.294 125 V C 0.301 176.438 176.094 0.071 0.000 1.404 125 V CA -0.338 62.032 62.300 0.118 0.000 1.065 125 V CB -0.221 31.670 31.823 0.114 0.000 0.904 125 V HN -0.030 nan 8.190 nan 0.000 0.435 126 Q N 2.038 121.871 119.800 0.056 0.000 2.274 126 Q HA 0.364 4.707 4.340 0.005 0.000 0.280 126 Q C 1.414 177.430 176.000 0.027 0.000 1.047 126 Q CA 1.300 57.122 55.803 0.033 0.000 0.907 126 Q CB 0.502 29.250 28.738 0.015 0.000 1.171 126 Q HN 0.996 nan 8.270 nan 0.000 0.381 127 G N 2.067 110.881 108.800 0.023 0.000 2.155 127 G HA2 -0.316 3.647 3.960 0.005 0.000 0.257 127 G HA3 -0.316 3.647 3.960 0.005 0.000 0.257 127 G C 0.649 175.560 174.900 0.019 0.000 0.983 127 G CA 0.247 45.358 45.100 0.019 0.000 0.676 127 G HN 0.673 nan 8.290 nan 0.000 0.528 128 c N 0.374 118.989 118.600 0.024 0.000 2.697 128 c HA 0.556 5.129 4.570 0.005 0.000 0.267 128 c C 2.308 176.408 174.090 0.017 0.000 1.278 128 c CA 0.415 56.755 56.329 0.020 0.000 1.708 128 c CB -0.923 41.600 42.510 0.021 0.000 1.860 128 c HN 2.026 nan 8.230 nan 0.000 0.589 129 G N 1.353 110.164 108.800 0.019 0.000 2.160 129 G HA2 -0.193 3.770 3.960 0.005 0.000 0.251 129 G HA3 -0.193 3.770 3.960 0.005 0.000 0.251 129 G C 0.132 175.043 174.900 0.019 0.000 1.008 129 G CA 0.686 45.796 45.100 0.017 0.000 0.724 129 G HN 0.864 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 62.317 62.300 0.029 0.000 1.235 130 V CB 0.000 31.843 31.823 0.033 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556