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 1fz0_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQSP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.019 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 3 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 4 L N 2.574 123.781 121.223 -0.025 0.000 3.168 4 L HA 0.329 4.669 4.340 -0.000 0.000 0.277 4 L C 1.097 177.936 176.870 -0.052 0.000 1.245 4 L CA -0.588 54.233 54.840 -0.032 0.000 1.035 4 L CB 1.028 43.074 42.059 -0.021 0.000 1.399 4 L HN 0.658 nan 8.230 nan 0.000 0.580 5 G N 0.181 108.944 108.800 -0.062 0.000 2.794 5 G HA2 0.121 4.081 3.960 -0.000 0.000 0.249 5 G HA3 0.121 4.081 3.960 -0.000 0.000 0.249 5 G C 0.938 175.757 174.900 -0.135 0.000 1.236 5 G CA -0.185 44.865 45.100 -0.083 0.000 0.880 5 G HN 0.126 nan 8.290 nan 0.000 0.586 6 I N -0.581 119.876 120.570 -0.190 0.000 2.277 6 I HA -0.051 4.119 4.170 -0.000 0.000 0.243 6 I C 2.092 177.947 176.117 -0.437 0.000 1.094 6 I CA 0.836 61.940 61.300 -0.327 0.000 1.393 6 I CB -0.125 37.605 38.000 -0.450 0.000 1.078 6 I HN 0.463 nan 8.210 nan 0.000 0.417 7 H N -1.159 117.808 119.070 -0.170 0.000 2.563 7 H HA 0.288 4.844 4.556 -0.000 0.000 0.264 7 H C 0.387 175.500 175.328 -0.359 0.000 0.957 7 H CA 0.327 56.219 56.048 -0.258 0.000 1.173 7 H CB 0.722 30.386 29.762 -0.164 0.000 1.420 7 H HN 0.101 nan 8.280 nan 0.000 0.551 8 S N 1.059 116.655 115.700 -0.173 0.000 2.668 8 S HA 0.419 4.889 4.470 -0.000 0.000 0.277 8 S C -1.181 173.335 174.600 -0.141 0.000 1.170 8 S CA -0.827 57.257 58.200 -0.192 0.000 0.994 8 S CB 0.635 63.773 63.200 -0.103 0.000 1.051 8 S HN 0.636 nan 8.310 nan 0.000 0.484 9 N N 2.274 120.888 118.700 -0.144 0.000 2.934 9 N HA 0.437 5.177 4.740 -0.000 0.000 0.253 9 N C -0.305 175.183 175.510 -0.036 0.000 1.466 9 N CA -0.791 52.213 53.050 -0.077 0.000 0.858 9 N CB 0.071 38.513 38.487 -0.075 0.000 1.459 9 N HN 0.190 nan 8.380 nan 0.000 0.532 10 D N -0.383 120.014 120.400 -0.005 0.000 2.144 10 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 10 D C 1.096 177.433 176.300 0.063 0.000 0.984 10 D CA 1.800 55.814 54.000 0.023 0.000 0.834 10 D CB -0.451 40.362 40.800 0.022 0.000 0.955 10 D HN 0.659 nan 8.370 nan 0.000 0.465 11 T N 1.106 115.708 114.554 0.080 0.000 2.652 11 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 11 T C 2.041 176.898 174.700 0.262 0.000 1.039 11 T CA 1.026 63.231 62.100 0.176 0.000 1.153 11 T CB -0.069 68.893 68.868 0.157 0.000 0.863 11 T HN 0.168 nan 8.240 nan 0.000 0.428 12 R N 0.935 121.520 120.500 0.143 0.000 2.081 12 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 12 R C 2.272 178.727 176.300 0.258 0.000 1.131 12 R CA 1.500 57.715 56.100 0.191 0.000 0.960 12 R CB -0.343 29.807 30.300 -0.249 0.000 0.856 12 R HN 0.386 nan 8.270 nan 0.000 0.436 13 D N 0.694 121.171 120.400 0.128 0.000 2.117 13 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 13 D C 1.846 178.219 176.300 0.123 0.000 0.987 13 D CA 1.519 55.590 54.000 0.118 0.000 0.829 13 D CB -0.263 40.571 40.800 0.056 0.000 0.961 13 D HN 0.241 nan 8.370 nan 0.000 0.460 14 A N 0.149 123.035 122.820 0.109 0.000 1.908 14 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 14 A C 2.092 179.661 177.584 -0.025 0.000 1.181 14 A CA 1.177 53.227 52.037 0.021 0.000 0.627 14 A CB -1.136 17.860 19.000 -0.007 0.000 0.818 14 A HN 0.280 nan 8.150 nan 0.000 0.445 15 W N -0.612 120.743 121.300 0.091 0.000 2.467 15 W HA -0.005 4.655 4.660 -0.000 0.000 0.275 15 W C 2.226 178.781 176.519 0.059 0.000 1.239 15 W CA 1.076 58.470 57.345 0.081 0.000 1.266 15 W CB -0.309 29.211 29.460 0.099 0.000 1.112 15 W HN 0.117 nan 8.180 nan 0.000 0.576 16 V N 0.990 121.074 119.914 0.283 0.000 2.343 16 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 16 V C 2.063 178.209 176.094 0.087 0.000 1.051 16 V CA 1.925 64.334 62.300 0.181 0.000 1.036 16 V CB -0.750 31.198 31.823 0.209 0.000 0.654 16 V HN 0.212 nan 8.190 nan 0.000 0.451 17 N N 0.154 118.887 118.700 0.054 0.000 2.142 17 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 17 N C 1.875 177.369 175.510 -0.027 0.000 1.023 17 N CA 1.344 54.397 53.050 0.005 0.000 0.852 17 N CB -0.273 38.206 38.487 -0.014 0.000 0.998 17 N HN 0.488 nan 8.380 nan 0.000 0.424 18 K N 1.072 121.431 120.400 -0.069 0.000 2.026 18 K HA -0.006 4.314 4.320 -0.000 0.000 0.208 18 K C 2.060 178.642 176.600 -0.031 0.000 1.048 18 K CA 0.875 57.090 56.287 -0.120 0.000 0.929 18 K CB -0.090 32.212 32.500 -0.331 0.000 0.713 18 K HN 0.070 nan 8.250 nan 0.000 0.439 19 I N 0.787 121.377 120.570 0.033 0.000 2.286 19 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 19 I C 2.305 178.424 176.117 0.004 0.000 1.115 19 I CA 0.993 62.316 61.300 0.037 0.000 1.392 19 I CB -0.307 37.716 38.000 0.039 0.000 1.065 19 I HN 0.224 nan 8.210 nan 0.000 0.418 20 A N -0.084 122.738 122.820 0.003 0.000 2.070 20 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 20 A C 1.978 179.556 177.584 -0.010 0.000 1.159 20 A CA 1.283 53.317 52.037 -0.005 0.000 0.656 20 A CB -0.237 18.763 19.000 0.000 0.000 0.800 20 A HN 0.376 nan 8.150 nan 0.000 0.453 21 Q N -0.675 119.118 119.800 -0.012 0.000 2.246 21 Q HA 0.292 4.632 4.340 -0.000 0.000 0.202 21 Q C -0.372 175.623 176.000 -0.008 0.000 0.883 21 Q CA 0.254 56.049 55.803 -0.013 0.000 0.952 21 Q CB 0.069 28.795 28.738 -0.021 0.000 1.078 21 Q HN 0.607 nan 8.270 nan 0.000 0.493 22 L N 1.855 123.075 121.223 -0.006 0.000 2.314 22 L HA 0.297 4.637 4.340 -0.000 0.000 0.275 22 L C 0.399 177.262 176.870 -0.011 0.000 1.068 22 L CA -0.215 54.624 54.840 -0.002 0.000 0.894 22 L CB 0.365 42.426 42.059 0.002 0.000 1.275 22 L HN -0.056 nan 8.230 nan 0.000 0.432 23 N N 0.870 119.566 118.700 -0.008 0.000 2.275 23 N HA 0.129 4.869 4.740 -0.000 0.000 0.236 23 N C -0.136 175.369 175.510 -0.008 0.000 1.154 23 N CA 0.026 53.070 53.050 -0.011 0.000 0.866 23 N CB 1.462 39.944 38.487 -0.008 0.000 1.093 23 N HN 0.345 nan 8.380 nan 0.000 0.515 24 T N 0.778 115.329 114.554 -0.006 0.000 2.881 24 T HA 0.206 4.556 4.350 -0.000 0.000 0.290 24 T C 1.100 175.794 174.700 -0.011 0.000 1.000 24 T CA -0.500 61.600 62.100 0.000 0.000 0.978 24 T CB 2.271 71.148 68.868 0.015 0.000 0.997 24 T HN -0.108 nan 8.240 nan 0.000 0.443 25 L N 3.858 125.068 121.223 -0.022 0.000 1.989 25 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 25 L C 2.344 179.192 176.870 -0.037 0.000 1.071 25 L CA 2.188 56.991 54.840 -0.060 0.000 0.749 25 L CB -0.470 41.538 42.059 -0.085 0.000 0.890 25 L HN 0.869 nan 8.230 nan 0.000 0.431 26 E N -0.599 119.615 120.200 0.023 0.000 2.085 26 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 26 E C 2.303 178.954 176.600 0.084 0.000 0.994 26 E CA 1.684 58.130 56.400 0.077 0.000 0.801 26 E CB -0.173 29.590 29.700 0.106 0.000 0.743 26 E HN 0.545 nan 8.360 nan 0.000 0.453 27 K N -0.131 120.303 120.400 0.056 0.000 2.025 27 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 27 K C 2.070 178.701 176.600 0.052 0.000 1.049 27 K CA 1.085 57.407 56.287 0.059 0.000 0.933 27 K CB -0.181 32.344 32.500 0.041 0.000 0.714 27 K HN 0.170 nan 8.250 nan 0.000 0.438 28 A N 1.117 123.947 122.820 0.016 0.000 1.883 28 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 28 A C 2.333 179.909 177.584 -0.013 0.000 1.186 28 A CA 1.998 54.032 52.037 -0.005 0.000 0.624 28 A CB -0.898 18.075 19.000 -0.044 0.000 0.822 28 A HN 0.482 nan 8.150 nan 0.000 0.444 29 A N -0.469 122.317 122.820 -0.056 0.000 1.933 29 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 29 A C 1.975 179.625 177.584 0.110 0.000 1.175 29 A CA 2.148 54.105 52.037 -0.134 0.000 0.628 29 A CB -0.452 18.287 19.000 -0.434 0.000 0.814 29 A HN 0.545 nan 8.150 nan 0.000 0.444 30 E N -0.333 120.008 120.200 0.234 0.000 2.106 30 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 30 E C 1.931 178.643 176.600 0.187 0.000 0.984 30 E CA 1.549 58.117 56.400 0.279 0.000 0.806 30 E CB -0.364 29.455 29.700 0.198 0.000 0.750 30 E HN 0.603 nan 8.360 nan 0.000 0.458 31 M N -0.507 119.185 119.600 0.153 0.000 2.175 31 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 31 M C 1.870 178.296 176.300 0.211 0.000 1.063 31 M CA 1.120 56.530 55.300 0.184 0.000 1.119 31 M CB -0.051 32.652 32.600 0.173 0.000 1.377 31 M HN 0.337 nan 8.290 nan 0.000 0.415 32 L N 0.722 122.024 121.223 0.131 0.000 2.056 32 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 32 L C 2.240 179.204 176.870 0.156 0.000 1.078 32 L CA 2.029 56.927 54.840 0.097 0.000 0.749 32 L CB -0.804 41.245 42.059 -0.017 0.000 0.901 32 L HN 0.321 nan 8.230 nan 0.000 0.433 33 K N -1.129 119.365 120.400 0.156 0.000 2.057 33 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 33 K C 2.247 178.907 176.600 0.101 0.000 1.050 33 K CA 1.471 57.836 56.287 0.130 0.000 0.935 33 K CB -0.162 32.450 32.500 0.188 0.000 0.715 33 K HN 0.348 nan 8.250 nan 0.000 0.439 34 Q N 0.303 120.179 119.800 0.128 0.000 2.061 34 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 34 Q C 1.769 177.827 176.000 0.097 0.000 0.984 34 Q CA 1.922 57.782 55.803 0.095 0.000 0.846 34 Q CB -0.564 28.253 28.738 0.132 0.000 0.902 34 Q HN 0.411 nan 8.270 nan 0.000 0.421 35 F N 0.569 120.554 119.950 0.060 0.000 2.091 35 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 35 F C 2.065 177.864 175.800 -0.002 0.000 1.103 35 F CA 1.936 59.981 58.000 0.075 0.000 1.228 35 F CB -0.091 38.929 39.000 0.035 0.000 0.984 35 F HN 0.048 nan 8.300 nan 0.000 0.477 36 R N -0.823 119.765 120.500 0.147 0.000 2.096 36 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 36 R C 2.138 178.368 176.300 -0.116 0.000 1.127 36 R CA 1.655 57.770 56.100 0.025 0.000 0.968 36 R CB -0.288 30.054 30.300 0.070 0.000 0.861 36 R HN 0.286 nan 8.270 nan 0.000 0.440 37 M N 0.428 119.964 119.600 -0.108 0.000 2.175 37 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 37 M C 1.210 177.359 176.300 -0.252 0.000 1.063 37 M CA 1.511 56.734 55.300 -0.128 0.000 1.119 37 M CB -0.582 31.968 32.600 -0.084 0.000 1.377 37 M HN 0.012 nan 8.290 nan 0.000 0.415 38 D N -0.750 119.405 120.400 -0.408 0.000 2.162 38 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 38 D C 1.531 177.205 176.300 -1.044 0.000 0.967 38 D CA 1.126 54.692 54.000 -0.723 0.000 0.840 38 D CB 0.055 40.292 40.800 -0.939 0.000 0.972 38 D HN 0.467 nan 8.370 nan 0.000 0.482 39 H N -1.272 117.429 119.070 -0.615 0.000 3.233 39 H HA 0.183 4.739 4.556 -0.000 0.000 0.263 39 H C 0.404 175.151 175.328 -0.968 0.000 1.168 39 H CA 0.151 55.714 56.048 -0.809 0.000 1.159 39 H CB 0.759 29.875 29.762 -1.078 0.000 1.593 39 H HN 0.065 nan 8.280 nan 0.000 0.580 40 T N -0.376 113.836 114.554 -0.570 0.000 2.924 40 T HA 0.483 4.833 4.350 -0.000 0.000 0.291 40 T C 0.161 174.665 174.700 -0.327 0.000 1.045 40 T CA 0.033 61.837 62.100 -0.494 0.000 1.015 40 T CB 3.008 71.793 68.868 -0.138 0.000 1.103 40 T HN 0.428 nan 8.240 nan 0.000 0.496 41 T N -0.230 114.170 114.554 -0.256 0.000 0.541 41 T HA -0.078 4.272 4.350 -0.000 0.000 0.774 41 T C -2.085 172.467 174.700 -0.247 0.000 0.992 41 T CA 0.025 61.993 62.100 -0.220 0.000 4.077 41 T CB -1.960 66.776 68.868 -0.219 0.000 2.303 41 T HN 0.621 nan 8.240 nan 0.000 0.398 42 P HA 0.133 nan 4.420 nan 0.000 0.239 42 P C 0.887 178.250 177.300 0.104 0.000 1.184 42 P CA 0.710 63.768 63.100 -0.069 0.000 0.760 42 P CB -0.263 31.370 31.700 -0.110 0.000 0.884 43 F N 0.582 120.530 119.950 -0.003 0.000 2.641 43 F HA 0.190 4.717 4.527 -0.000 0.000 0.302 43 F C 1.549 177.300 175.800 -0.081 0.000 1.098 43 F CA -1.453 56.541 58.000 -0.010 0.000 1.318 43 F CB -0.769 38.232 39.000 0.002 0.000 1.035 43 F HN -0.102 nan 8.300 nan 0.000 0.551 44 R N 0.359 120.834 120.500 -0.041 0.000 2.698 44 R HA -0.019 4.321 4.340 -0.000 0.000 0.266 44 R C 0.463 176.679 176.300 -0.140 0.000 1.026 44 R CA 0.263 56.235 56.100 -0.213 0.000 1.102 44 R CB 0.020 30.024 30.300 -0.493 0.000 0.978 44 R HN 0.276 nan 8.270 nan 0.000 0.436 45 N N -0.344 118.246 118.700 -0.183 0.000 2.381 45 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 45 N C 0.102 175.561 175.510 -0.084 0.000 1.025 45 N CA 1.138 54.117 53.050 -0.118 0.000 0.888 45 N CB 0.135 38.531 38.487 -0.151 0.000 0.965 45 N HN 0.667 nan 8.380 nan 0.000 0.438 46 S N -1.497 114.114 115.700 -0.148 0.000 2.547 46 S HA 0.285 4.755 4.470 -0.000 0.000 0.270 46 S C -1.347 173.216 174.600 -0.063 0.000 1.150 46 S CA -0.721 57.466 58.200 -0.023 0.000 0.850 46 S CB 0.538 63.735 63.200 -0.005 0.000 1.118 46 S HN 0.113 nan 8.310 nan 0.000 0.461 47 Y N 1.976 122.274 120.300 -0.004 0.000 2.607 47 Y HA 0.234 4.784 4.550 -0.000 0.000 0.266 47 Y C 1.983 177.907 175.900 0.039 0.000 1.178 47 Y CA 0.158 58.260 58.100 0.003 0.000 1.226 47 Y CB 0.289 38.751 38.460 0.004 0.000 1.144 47 Y HN 0.860 nan 8.280 nan 0.000 0.528 48 E N -0.006 120.291 120.200 0.162 0.000 2.160 48 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 48 E C 0.890 177.550 176.600 0.099 0.000 0.991 48 E CA 1.363 57.843 56.400 0.133 0.000 0.810 48 E CB -0.317 29.465 29.700 0.137 0.000 0.742 48 E HN 0.454 nan 8.360 nan 0.000 0.466 49 L N 1.239 122.491 121.223 0.049 0.000 2.872 49 L HA 0.143 4.483 4.340 -0.000 0.000 0.245 49 L C 1.184 178.129 176.870 0.125 0.000 1.211 49 L CA -0.295 54.542 54.840 -0.005 0.000 1.013 49 L CB 0.150 42.031 42.059 -0.297 0.000 1.326 49 L HN 0.028 nan 8.230 nan 0.000 0.525 50 D N 1.349 121.847 120.400 0.163 0.000 2.149 50 D HA -0.235 4.405 4.640 -0.000 0.000 0.194 50 D C 1.624 178.078 176.300 0.256 0.000 1.001 50 D CA 1.577 55.744 54.000 0.278 0.000 0.849 50 D CB 0.277 41.241 40.800 0.274 0.000 0.939 50 D HN 0.195 nan 8.370 nan 0.000 0.449 51 N N -0.110 118.671 118.700 0.134 0.000 2.461 51 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 51 N C 0.203 175.720 175.510 0.012 0.000 1.134 51 N CA 0.607 53.689 53.050 0.053 0.000 0.878 51 N CB 0.400 38.898 38.487 0.017 0.000 0.972 51 N HN 0.419 nan 8.380 nan 0.000 0.456 52 D N -1.357 119.074 120.400 0.051 0.000 2.486 52 D HA -0.021 4.619 4.640 -0.000 0.000 0.243 52 D C 1.484 177.836 176.300 0.086 0.000 1.146 52 D CA -0.123 53.902 54.000 0.042 0.000 0.821 52 D CB 0.116 40.942 40.800 0.043 0.000 1.201 52 D HN 0.291 nan 8.370 nan 0.000 0.525 53 Y N 1.767 122.087 120.300 0.033 0.000 2.165 53 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 53 Y C 2.040 178.038 175.900 0.163 0.000 1.155 53 Y CA 1.066 59.231 58.100 0.109 0.000 1.164 53 Y CB -0.896 37.547 38.460 -0.028 0.000 0.978 53 Y HN -0.147 nan 8.280 nan 0.000 0.513 54 L N -1.190 119.583 121.223 -0.750 0.000 2.012 54 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 54 L C 2.507 179.304 176.870 -0.122 0.000 1.073 54 L CA 2.088 56.626 54.840 -0.504 0.000 0.748 54 L CB -0.765 40.989 42.059 -0.508 0.000 0.891 54 L HN 0.509 nan 8.230 nan 0.000 0.431 55 W N 0.723 121.901 121.300 -0.205 0.000 2.409 55 W HA -0.122 4.538 4.660 -0.000 0.000 0.299 55 W C 2.315 178.744 176.519 -0.150 0.000 1.203 55 W CA 1.225 58.491 57.345 -0.131 0.000 1.298 55 W CB -0.006 29.405 29.460 -0.081 0.000 1.127 55 W HN -0.043 nan 8.180 nan 0.000 0.528 56 I N 0.416 121.029 120.570 0.072 0.000 2.315 56 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 56 I C 2.432 178.206 176.117 -0.572 0.000 1.117 56 I CA 1.902 63.065 61.300 -0.229 0.000 1.404 56 I CB -0.770 37.037 38.000 -0.321 0.000 1.071 56 I HN 0.106 nan 8.210 nan 0.000 0.419 57 E N 1.626 121.547 120.200 -0.465 0.000 2.058 57 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 57 E C 2.285 178.673 176.600 -0.354 0.000 0.997 57 E CA 1.554 57.692 56.400 -0.437 0.000 0.801 57 E CB -0.055 29.644 29.700 -0.002 0.000 0.746 57 E HN 0.473 nan 8.360 nan 0.000 0.450 58 A N 1.310 123.933 122.820 -0.328 0.000 1.908 58 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 58 A C 2.103 179.453 177.584 -0.390 0.000 1.181 58 A CA 1.576 53.413 52.037 -0.332 0.000 0.627 58 A CB -0.388 18.399 19.000 -0.354 0.000 0.818 58 A HN 0.093 nan 8.150 nan 0.000 0.445 59 K N -0.827 119.256 120.400 -0.527 0.000 2.097 59 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 59 K C 1.838 178.257 176.600 -0.301 0.000 1.050 59 K CA 0.748 56.757 56.287 -0.464 0.000 0.938 59 K CB -0.623 31.530 32.500 -0.577 0.000 0.718 59 K HN 0.401 nan 8.250 nan 0.000 0.442 60 L N 2.098 123.128 121.223 -0.321 0.000 2.056 60 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 60 L C 1.937 178.687 176.870 -0.200 0.000 1.078 60 L CA 1.709 56.402 54.840 -0.245 0.000 0.749 60 L CB -0.719 41.133 42.059 -0.346 0.000 0.901 60 L HN 0.204 nan 8.230 nan 0.000 0.433 61 E N -0.659 119.410 120.200 -0.219 0.000 2.085 61 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 61 E C 1.934 178.438 176.600 -0.161 0.000 0.994 61 E CA 1.465 57.756 56.400 -0.182 0.000 0.801 61 E CB -0.122 29.470 29.700 -0.180 0.000 0.743 61 E HN 0.592 nan 8.360 nan 0.000 0.453 62 E N 0.787 120.885 120.200 -0.170 0.000 2.058 62 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 62 E C 2.039 178.569 176.600 -0.116 0.000 0.997 62 E CA 1.132 57.448 56.400 -0.140 0.000 0.801 62 E CB -0.027 29.578 29.700 -0.158 0.000 0.746 62 E HN -0.055 nan 8.360 nan 0.000 0.450 63 K N 0.889 121.218 120.400 -0.119 0.000 2.025 63 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 63 K C 1.966 178.506 176.600 -0.100 0.000 1.049 63 K CA 0.909 57.139 56.287 -0.095 0.000 0.933 63 K CB -0.485 31.967 32.500 -0.081 0.000 0.714 63 K HN -0.036 nan 8.250 nan 0.000 0.438 64 V N 1.034 120.876 119.914 -0.121 0.000 2.332 64 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 64 V C 2.337 178.341 176.094 -0.149 0.000 1.055 64 V CA 2.010 64.222 62.300 -0.148 0.000 1.038 64 V CB -0.972 30.745 31.823 -0.178 0.000 0.651 64 V HN 0.462 nan 8.190 nan 0.000 0.450 65 A N -0.135 122.613 122.820 -0.120 0.000 1.865 65 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 65 A C 2.408 179.968 177.584 -0.040 0.000 1.191 65 A CA 2.257 54.255 52.037 -0.066 0.000 0.623 65 A CB -0.877 18.096 19.000 -0.046 0.000 0.826 65 A HN 0.318 nan 8.150 nan 0.000 0.444 66 V N 0.098 119.974 119.914 -0.062 0.000 2.332 66 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 66 V C 2.585 178.637 176.094 -0.069 0.000 1.055 66 V CA 2.107 64.370 62.300 -0.063 0.000 1.038 66 V CB -0.762 31.023 31.823 -0.064 0.000 0.651 66 V HN 0.557 nan 8.190 nan 0.000 0.450 67 L N -0.517 120.656 121.223 -0.084 0.000 2.056 67 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 67 L C 2.562 179.355 176.870 -0.128 0.000 1.078 67 L CA 1.762 56.548 54.840 -0.091 0.000 0.749 67 L CB -0.568 41.434 42.059 -0.095 0.000 0.901 67 L HN 0.279 nan 8.230 nan 0.000 0.433 68 K N 0.410 120.697 120.400 -0.188 0.000 2.057 68 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 68 K C 2.129 178.665 176.600 -0.107 0.000 1.049 68 K CA 1.285 57.364 56.287 -0.346 0.000 0.931 68 K CB -0.072 32.168 32.500 -0.433 0.000 0.714 68 K HN 0.263 nan 8.250 nan 0.000 0.440 69 A N 1.166 123.992 122.820 0.011 0.000 1.972 69 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 69 A C 2.014 179.555 177.584 -0.072 0.000 1.169 69 A CA 1.216 53.191 52.037 -0.103 0.000 0.635 69 A CB -0.333 18.517 19.000 -0.249 0.000 0.810 69 A HN 0.290 nan 8.150 nan 0.000 0.446 70 R N -0.972 119.500 120.500 -0.046 0.000 2.093 70 R HA 0.064 4.404 4.340 -0.000 0.000 0.224 70 R C 2.386 178.707 176.300 0.035 0.000 1.101 70 R CA 1.040 57.128 56.100 -0.019 0.000 0.979 70 R CB -0.245 30.040 30.300 -0.026 0.000 0.877 70 R HN 0.499 nan 8.270 nan 0.000 0.441 71 A N 0.621 123.476 122.820 0.058 0.000 1.935 71 A HA 0.063 4.383 4.320 -0.000 0.000 0.214 71 A C 0.369 178.169 177.584 0.360 0.000 1.178 71 A CA 0.456 52.590 52.037 0.161 0.000 0.640 71 A CB 0.038 19.122 19.000 0.141 0.000 0.825 71 A HN 0.024 nan 8.150 nan 0.000 0.447 72 F N 1.448 121.442 119.950 0.074 0.000 2.399 72 F HA 0.318 4.845 4.527 -0.000 0.000 0.342 72 F C 0.785 176.636 175.800 0.084 0.000 1.106 72 F CA -2.018 56.041 58.000 0.099 0.000 1.196 72 F CB 0.350 39.455 39.000 0.176 0.000 1.163 72 F HN 0.375 nan 8.300 nan 0.000 0.547 73 N N 0.971 119.787 118.700 0.193 0.000 2.347 73 N HA 0.044 4.784 4.740 -0.000 0.000 0.253 73 N C 0.574 176.179 175.510 0.158 0.000 1.274 73 N CA -0.299 52.822 53.050 0.118 0.000 0.941 73 N CB 0.216 38.736 38.487 0.054 0.000 1.200 73 N HN 0.593 nan 8.380 nan 0.000 0.514 74 E N -0.832 119.433 120.200 0.108 0.000 2.085 74 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 74 E C 1.556 178.247 176.600 0.152 0.000 0.994 74 E CA 1.240 57.714 56.400 0.122 0.000 0.801 74 E CB -0.168 29.572 29.700 0.068 0.000 0.743 74 E HN 0.392 nan 8.360 nan 0.000 0.453 75 V N 1.947 121.936 119.914 0.126 0.000 2.295 75 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 75 V C 1.694 177.870 176.094 0.136 0.000 1.049 75 V CA 2.029 64.424 62.300 0.158 0.000 1.024 75 V CB -0.407 31.503 31.823 0.145 0.000 0.648 75 V HN 0.174 nan 8.190 nan 0.000 0.447 76 D N -0.602 119.842 120.400 0.074 0.000 2.144 76 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 76 D C 1.853 178.263 176.300 0.183 0.000 0.978 76 D CA 1.121 55.105 54.000 -0.026 0.000 0.833 76 D CB -0.365 40.189 40.800 -0.411 0.000 0.961 76 D HN 0.451 nan 8.370 nan 0.000 0.470 77 F N 1.610 121.690 119.950 0.216 0.000 2.202 77 F HA -0.153 4.374 4.527 -0.000 0.000 0.301 77 F C 2.180 178.027 175.800 0.079 0.000 1.082 77 F CA 1.385 59.531 58.000 0.243 0.000 1.313 77 F CB 0.218 39.299 39.000 0.135 0.000 1.024 77 F HN -0.164 nan 8.300 nan 0.000 0.495 78 R N -1.460 119.043 120.500 0.005 0.000 2.100 78 R HA -0.019 4.321 4.340 -0.000 0.000 0.220 78 R C 1.349 177.434 176.300 -0.358 0.000 1.091 78 R CA 1.220 57.162 56.100 -0.264 0.000 0.986 78 R CB -0.337 29.671 30.300 -0.487 0.000 0.888 78 R HN 0.405 nan 8.270 nan 0.000 0.444 79 H N -0.435 118.705 119.070 0.117 0.000 2.827 79 H HA 0.304 4.860 4.556 -0.000 0.000 0.269 79 H C 0.052 175.312 175.328 -0.114 0.000 1.031 79 H CA -0.008 56.056 56.048 0.026 0.000 1.202 79 H CB 0.877 30.666 29.762 0.045 0.000 1.511 79 H HN -0.119 nan 8.280 nan 0.000 0.517 80 K N 1.790 122.205 120.400 0.024 0.000 2.156 80 K HA 0.279 4.599 4.320 -0.000 0.000 0.250 80 K C 0.598 177.262 176.600 0.106 0.000 0.955 80 K CA -0.366 55.931 56.287 0.018 0.000 0.855 80 K CB 2.177 34.628 32.500 -0.083 0.000 1.101 80 K HN 0.117 nan 8.250 nan 0.000 0.434 81 T N -2.418 112.208 114.554 0.121 0.000 2.847 81 T HA 0.291 4.641 4.350 -0.000 0.000 0.279 81 T C 1.359 176.173 174.700 0.190 0.000 0.984 81 T CA -0.261 61.919 62.100 0.133 0.000 0.988 81 T CB 1.161 70.171 68.868 0.237 0.000 1.040 81 T HN 0.491 nan 8.240 nan 0.000 0.528 82 A N 0.023 122.793 122.820 -0.084 0.000 2.125 82 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 82 A C 1.582 179.062 177.584 -0.173 0.000 1.156 82 A CA 0.852 52.719 52.037 -0.283 0.000 0.671 82 A CB -1.120 17.535 19.000 -0.575 0.000 0.794 82 A HN 0.826 nan 8.150 nan 0.000 0.459 83 F N -1.220 118.829 119.950 0.165 0.000 2.765 83 F HA 0.332 4.859 4.527 -0.000 0.000 0.302 83 F C 1.850 177.743 175.800 0.156 0.000 1.111 83 F CA 0.606 58.690 58.000 0.141 0.000 1.359 83 F CB 0.352 39.414 39.000 0.103 0.000 1.097 83 F HN 0.366 nan 8.300 nan 0.000 0.577 84 G N 0.460 109.451 108.800 0.319 0.000 2.175 84 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 84 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 84 G C 0.047 175.010 174.900 0.106 0.000 0.982 84 G CA -0.284 44.911 45.100 0.159 0.000 0.641 84 G HN 0.388 nan 8.290 nan 0.000 0.527 85 E N 0.402 120.700 120.200 0.164 0.000 2.374 85 E HA 0.437 4.787 4.350 -0.000 0.000 0.260 85 E C -0.236 176.380 176.600 0.027 0.000 1.101 85 E CA -0.324 56.139 56.400 0.104 0.000 0.907 85 E CB 0.754 30.550 29.700 0.161 0.000 1.014 85 E HN 0.261 nan 8.360 nan 0.000 0.427 86 D N 0.538 120.926 120.400 -0.019 0.000 2.325 86 D HA 0.162 4.802 4.640 -0.000 0.000 0.251 86 D C 0.509 176.718 176.300 -0.152 0.000 1.196 86 D CA 0.052 54.006 54.000 -0.077 0.000 0.866 86 D CB 0.993 41.754 40.800 -0.066 0.000 1.101 86 D HN 0.471 nan 8.370 nan 0.000 0.476 87 A N 5.001 127.658 122.820 -0.271 0.000 1.908 87 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 87 A C 2.021 179.315 177.584 -0.484 0.000 1.181 87 A CA 1.521 53.293 52.037 -0.442 0.000 0.627 87 A CB -0.489 18.068 19.000 -0.738 0.000 0.818 87 A HN 0.685 nan 8.150 nan 0.000 0.445 88 K N -0.236 119.842 120.400 -0.536 0.000 2.063 88 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 88 K C 2.241 178.795 176.600 -0.077 0.000 1.048 88 K CA 1.650 57.837 56.287 -0.167 0.000 0.928 88 K CB -0.196 32.302 32.500 -0.004 0.000 0.713 88 K HN 0.454 nan 8.250 nan 0.000 0.442 89 S N 0.384 116.027 115.700 -0.094 0.000 2.368 89 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 89 S C 1.962 176.525 174.600 -0.062 0.000 1.030 89 S CA 1.364 59.529 58.200 -0.058 0.000 0.999 89 S CB -0.194 62.978 63.200 -0.047 0.000 0.844 89 S HN 0.127 nan 8.310 nan 0.000 0.459 90 V N 2.047 121.902 119.914 -0.099 0.000 2.295 90 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 90 V C 2.272 178.311 176.094 -0.092 0.000 1.049 90 V CA 1.666 63.889 62.300 -0.129 0.000 1.024 90 V CB -0.727 30.903 31.823 -0.321 0.000 0.648 90 V HN 0.387 nan 8.190 nan 0.000 0.447 91 L N 0.631 121.818 121.223 -0.060 0.000 1.989 91 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 91 L C 2.105 178.920 176.870 -0.093 0.000 1.071 91 L CA 2.263 57.078 54.840 -0.042 0.000 0.749 91 L CB -1.067 41.043 42.059 0.085 0.000 0.890 91 L HN 0.302 nan 8.230 nan 0.000 0.431 92 D N -0.139 120.232 120.400 -0.048 0.000 2.097 92 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 92 D C 2.151 178.415 176.300 -0.060 0.000 0.989 92 D CA 1.522 55.493 54.000 -0.049 0.000 0.827 92 D CB -0.735 40.051 40.800 -0.024 0.000 0.966 92 D HN 0.543 nan 8.370 nan 0.000 0.456 93 G N -0.004 108.766 108.800 -0.049 0.000 2.440 93 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 93 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 93 G C 1.692 176.563 174.900 -0.047 0.000 1.154 93 G CA 1.540 46.619 45.100 -0.034 0.000 0.767 93 G HN 0.253 nan 8.290 nan 0.000 0.552 94 T N 0.675 115.179 114.554 -0.083 0.000 2.821 94 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 94 T C 2.526 177.119 174.700 -0.179 0.000 1.046 94 T CA 1.037 63.061 62.100 -0.126 0.000 1.139 94 T CB -0.152 68.565 68.868 -0.251 0.000 0.871 94 T HN 0.067 nan 8.240 nan 0.000 0.454 95 V N 1.730 121.525 119.914 -0.198 0.000 2.427 95 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 95 V C 2.891 178.920 176.094 -0.108 0.000 1.051 95 V CA 1.555 63.748 62.300 -0.178 0.000 1.048 95 V CB -1.173 30.553 31.823 -0.161 0.000 0.666 95 V HN 0.517 nan 8.190 nan 0.000 0.456 96 A N -0.227 122.546 122.820 -0.078 0.000 1.883 96 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 96 A C 2.307 179.868 177.584 -0.038 0.000 1.186 96 A CA 2.120 54.128 52.037 -0.048 0.000 0.624 96 A CB -0.450 18.530 19.000 -0.034 0.000 0.822 96 A HN 0.525 nan 8.150 nan 0.000 0.444 97 K N -1.604 118.774 120.400 -0.036 0.000 2.057 97 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 97 K C 2.087 178.674 176.600 -0.021 0.000 1.049 97 K CA 1.709 57.986 56.287 -0.016 0.000 0.931 97 K CB -0.260 32.240 32.500 0.000 0.000 0.714 97 K HN 0.466 nan 8.250 nan 0.000 0.440 98 M N 1.686 121.256 119.600 -0.050 0.000 2.108 98 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 98 M C 1.098 177.374 176.300 -0.040 0.000 1.066 98 M CA 1.707 56.975 55.300 -0.053 0.000 1.107 98 M CB -0.222 32.313 32.600 -0.109 0.000 1.356 98 M HN 0.022 nan 8.290 nan 0.000 0.406 99 N N 0.049 118.722 118.700 -0.046 0.000 2.512 99 N HA 0.065 4.805 4.740 -0.000 0.000 0.183 99 N C 1.259 176.758 175.510 -0.019 0.000 1.073 99 N CA 1.188 54.217 53.050 -0.034 0.000 0.911 99 N CB -0.266 38.197 38.487 -0.039 0.000 0.964 99 N HN 0.540 nan 8.380 nan 0.000 0.447 100 A N 0.088 122.900 122.820 -0.013 0.000 2.220 100 A HA 0.452 4.772 4.320 -0.000 0.000 0.211 100 A C 1.026 178.614 177.584 0.007 0.000 1.176 100 A CA -0.044 51.992 52.037 -0.002 0.000 0.834 100 A CB -0.101 18.898 19.000 -0.001 0.000 0.868 100 A HN 0.183 nan 8.150 nan 0.000 0.488 101 A N 0.747 123.572 122.820 0.009 0.000 2.584 101 A HA 0.178 4.498 4.320 -0.000 0.000 0.239 101 A C 0.957 178.556 177.584 0.026 0.000 1.043 101 A CA 0.405 52.456 52.037 0.024 0.000 0.756 101 A CB 0.016 19.031 19.000 0.025 0.000 0.963 101 A HN 0.486 nan 8.150 nan 0.000 0.511 102 K N 0.678 121.101 120.400 0.039 0.000 2.365 102 K HA 0.028 4.348 4.320 -0.000 0.000 0.197 102 K C -0.318 176.314 176.600 0.053 0.000 1.042 102 K CA 1.261 57.573 56.287 0.042 0.000 0.987 102 K CB 0.011 32.539 32.500 0.046 0.000 0.779 102 K HN 0.992 nan 8.250 nan 0.000 0.484 103 D N -1.887 118.552 120.400 0.064 0.000 2.692 103 D HA -0.017 4.623 4.640 -0.000 0.000 0.290 103 D C 0.105 176.410 176.300 0.008 0.000 1.281 103 D CA -0.952 53.085 54.000 0.061 0.000 0.804 103 D CB 0.553 41.446 40.800 0.155 0.000 1.331 103 D HN -0.127 nan 8.370 nan 0.000 0.432 104 K N -0.523 119.805 120.400 -0.120 0.000 2.280 104 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 104 K C 0.715 177.130 176.600 -0.308 0.000 1.047 104 K CA 0.831 56.956 56.287 -0.270 0.000 0.942 104 K CB -0.266 31.964 32.500 -0.450 0.000 0.739 104 K HN 0.527 nan 8.250 nan 0.000 0.457 105 W N 2.028 123.354 121.300 0.043 0.000 2.443 105 W HA 0.056 4.716 4.660 0.000 0.000 0.296 105 W C 2.338 178.892 176.519 0.059 0.000 1.202 105 W CA 0.631 58.007 57.345 0.052 0.000 1.312 105 W CB -0.013 29.465 29.460 0.030 0.000 1.120 105 W HN 0.204 nan 8.180 nan 0.000 0.536 106 E N 0.708 121.049 120.200 0.236 0.000 2.107 106 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 106 E C 2.286 178.960 176.600 0.123 0.000 0.982 106 E CA 1.237 57.731 56.400 0.155 0.000 0.809 106 E CB -0.179 29.590 29.700 0.115 0.000 0.756 106 E HN 0.150 nan 8.360 nan 0.000 0.459 107 A N 1.884 124.755 122.820 0.086 0.000 1.902 107 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 107 A C 2.008 179.661 177.584 0.115 0.000 1.181 107 A CA 1.884 53.963 52.037 0.069 0.000 0.623 107 A CB -0.734 18.279 19.000 0.021 0.000 0.818 107 A HN 0.559 nan 8.150 nan 0.000 0.443 108 E N -0.009 120.259 120.200 0.114 0.000 2.150 108 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 108 E C 1.828 178.583 176.600 0.259 0.000 0.985 108 E CA 1.341 57.833 56.400 0.154 0.000 0.814 108 E CB -0.274 29.503 29.700 0.127 0.000 0.752 108 E HN 0.587 nan 8.360 nan 0.000 0.466 109 K N 0.506 121.071 120.400 0.274 0.000 2.097 109 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 109 K C 2.211 178.962 176.600 0.253 0.000 1.050 109 K CA 1.276 57.741 56.287 0.297 0.000 0.938 109 K CB -0.094 32.516 32.500 0.182 0.000 0.718 109 K HN 0.209 nan 8.250 nan 0.000 0.442 110 I N 0.414 121.106 120.570 0.203 0.000 2.142 110 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 110 I C 2.648 178.920 176.117 0.260 0.000 1.078 110 I CA 1.234 62.644 61.300 0.184 0.000 1.343 110 I CB -0.388 37.672 38.000 0.101 0.000 1.046 110 I HN 0.280 nan 8.210 nan 0.000 0.405 111 H N 1.515 120.663 119.070 0.130 0.000 2.270 111 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 111 H C 2.264 177.729 175.328 0.228 0.000 1.077 111 H CA 1.946 58.080 56.048 0.144 0.000 1.294 111 H CB -0.342 29.462 29.762 0.070 0.000 1.371 111 H HN 0.232 nan 8.280 nan 0.000 0.491 112 I N -0.084 120.681 120.570 0.325 0.000 2.163 112 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 112 I C 2.814 179.099 176.117 0.280 0.000 1.085 112 I CA 1.370 62.797 61.300 0.212 0.000 1.347 112 I CB -0.661 37.406 38.000 0.111 0.000 1.044 112 I HN 0.329 nan 8.210 nan 0.000 0.408 113 G N 0.416 109.403 108.800 0.313 0.000 2.422 113 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 113 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 113 G C 1.589 176.679 174.900 0.316 0.000 1.146 113 G CA 0.448 45.710 45.100 0.270 0.000 0.769 113 G HN 0.342 nan 8.290 nan 0.000 0.547 114 F N 1.667 121.778 119.950 0.268 0.000 2.134 114 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 114 F C 2.820 178.886 175.800 0.444 0.000 1.097 114 F CA 1.485 59.705 58.000 0.367 0.000 1.264 114 F CB -0.150 39.009 39.000 0.266 0.000 1.001 114 F HN 0.003 nan 8.300 nan 0.000 0.479 115 R N -0.039 120.708 120.500 0.412 0.000 2.073 115 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 115 R C 2.278 178.663 176.300 0.141 0.000 1.134 115 R CA 1.896 58.212 56.100 0.361 0.000 0.952 115 R CB -0.686 29.848 30.300 0.390 0.000 0.850 115 R HN 0.440 nan 8.270 nan 0.000 0.433 116 Q N -0.131 119.736 119.800 0.113 0.000 2.096 116 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 116 Q C 2.082 178.055 176.000 -0.045 0.000 0.982 116 Q CA 1.727 57.551 55.803 0.035 0.000 0.850 116 Q CB -0.063 28.701 28.738 0.043 0.000 0.901 116 Q HN 0.379 nan 8.270 nan 0.000 0.422 117 A N -0.657 122.093 122.820 -0.116 0.000 1.935 117 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 117 A C 1.062 178.314 177.584 -0.554 0.000 1.178 117 A CA 0.743 52.559 52.037 -0.368 0.000 0.640 117 A CB -0.123 18.538 19.000 -0.565 0.000 0.825 117 A HN 0.405 nan 8.150 nan 0.000 0.447 118 Y N -0.675 119.537 120.300 -0.147 0.000 2.481 118 Y HA 0.278 4.828 4.550 -0.000 0.000 0.247 118 Y C 0.663 176.306 175.900 -0.428 0.000 1.151 118 Y CA -0.590 57.370 58.100 -0.233 0.000 1.238 118 Y CB 0.256 38.494 38.460 -0.369 0.000 1.179 118 Y HN 0.050 nan 8.280 nan 0.000 0.524 119 K N 2.428 122.567 120.400 -0.434 0.000 2.513 119 K HA -0.142 4.178 4.320 -0.000 0.000 0.275 119 K C -1.862 174.305 176.600 -0.722 0.000 1.025 119 K CA -0.517 55.193 56.287 -0.962 0.000 1.125 119 K CB 0.487 32.716 32.500 -0.453 0.000 0.843 119 K HN -0.036 nan 8.250 nan 0.000 0.486 120 P HA -0.302 nan 4.420 nan 0.000 0.231 120 P C -1.713 175.421 177.300 -0.276 0.000 0.982 120 P CA 2.546 65.390 63.100 -0.427 0.000 1.072 120 P CB -0.739 30.761 31.700 -0.333 0.000 0.706 121 P HA -0.166 nan 4.420 nan 0.000 0.217 121 P C 1.416 178.559 177.300 -0.262 0.000 1.148 121 P CA 1.430 64.394 63.100 -0.226 0.000 0.834 121 P CB -0.514 31.063 31.700 -0.205 0.000 0.783 122 I N -2.064 118.354 120.570 -0.253 0.000 2.188 122 I HA 0.009 4.179 4.170 -0.000 0.000 0.237 122 I C 1.530 177.578 176.117 -0.115 0.000 1.073 122 I CA 0.901 62.061 61.300 -0.233 0.000 1.359 122 I CB -1.132 36.775 38.000 -0.155 0.000 1.083 122 I HN 0.081 nan 8.210 nan 0.000 0.412 123 M N 1.739 121.312 119.600 -0.046 0.000 2.367 123 M HA 0.346 4.826 4.480 -0.000 0.000 0.339 123 M C -2.418 173.876 176.300 -0.010 0.000 1.177 123 M CA -1.485 53.836 55.300 0.035 0.000 1.068 123 M CB 1.771 34.467 32.600 0.160 0.000 1.602 123 M HN -0.244 nan 8.290 nan 0.000 0.457 124 P HA -0.062 nan 4.420 nan 0.000 0.266 124 P C 0.804 178.188 177.300 0.139 0.000 1.195 124 P CA -0.253 62.856 63.100 0.014 0.000 0.768 124 P CB 0.434 32.204 31.700 0.117 0.000 0.838 125 V N 1.156 121.112 119.914 0.070 0.000 2.324 125 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 125 V C 1.686 177.881 176.094 0.168 0.000 1.060 125 V CA 2.010 64.393 62.300 0.138 0.000 1.042 125 V CB -1.310 30.561 31.823 0.080 0.000 0.650 125 V HN 0.380 nan 8.190 nan 0.000 0.450 126 N N 0.241 118.989 118.700 0.079 0.000 2.069 126 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 126 N C 1.764 177.243 175.510 -0.051 0.000 1.031 126 N CA 2.480 55.510 53.050 -0.034 0.000 0.852 126 N CB -0.632 37.755 38.487 -0.167 0.000 1.018 126 N HN 0.737 nan 8.380 nan 0.000 0.423 127 Y N -0.436 119.935 120.300 0.119 0.000 2.220 127 Y HA -0.065 4.485 4.550 -0.000 0.000 0.291 127 Y C 2.207 178.226 175.900 0.200 0.000 1.129 127 Y CA 0.570 58.749 58.100 0.131 0.000 1.161 127 Y CB -0.549 37.988 38.460 0.128 0.000 0.997 127 Y HN -0.026 nan 8.280 nan 0.000 0.522 128 F N 0.364 120.474 119.950 0.267 0.000 2.134 128 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 128 F C 1.797 177.738 175.800 0.236 0.000 1.097 128 F CA 1.539 59.704 58.000 0.274 0.000 1.264 128 F CB -0.432 38.659 39.000 0.151 0.000 1.001 128 F HN -0.076 nan 8.300 nan 0.000 0.479 129 L N -0.433 120.889 121.223 0.165 0.000 2.313 129 L HA -0.122 4.218 4.340 -0.000 0.000 0.214 129 L C 1.942 178.794 176.870 -0.031 0.000 1.119 129 L CA 1.079 55.939 54.840 0.034 0.000 0.809 129 L CB -0.699 41.419 42.059 0.099 0.000 0.933 129 L HN 0.108 nan 8.230 nan 0.000 0.449 130 D N 0.368 120.760 120.400 -0.012 0.000 2.183 130 D HA -0.108 4.532 4.640 -0.000 0.000 0.203 130 D C 2.076 178.318 176.300 -0.096 0.000 0.969 130 D CA 1.280 55.252 54.000 -0.046 0.000 0.842 130 D CB 0.166 40.943 40.800 -0.039 0.000 0.957 130 D HN 0.198 nan 8.370 nan 0.000 0.484 131 G N 0.406 109.136 108.800 -0.117 0.000 2.402 131 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 131 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 131 G C 1.598 176.285 174.900 -0.356 0.000 1.162 131 G CA 0.347 45.269 45.100 -0.297 0.000 0.777 131 G HN 0.176 nan 8.290 nan 0.000 0.539 132 E N 0.349 120.377 120.200 -0.286 0.000 2.097 132 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 132 E C 2.427 178.954 176.600 -0.121 0.000 1.000 132 E CA 0.835 57.122 56.400 -0.190 0.000 0.804 132 E CB -0.279 29.352 29.700 -0.115 0.000 0.740 132 E HN 0.508 nan 8.360 nan 0.000 0.454 133 R N 0.783 121.218 120.500 -0.107 0.000 2.080 133 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 133 R C 2.259 178.500 176.300 -0.098 0.000 1.137 133 R CA 1.891 57.946 56.100 -0.076 0.000 0.943 133 R CB -0.066 30.196 30.300 -0.063 0.000 0.846 133 R HN 0.194 nan 8.270 nan 0.000 0.431 134 Q N 0.162 119.876 119.800 -0.143 0.000 2.049 134 Q HA -0.066 4.274 4.340 -0.000 0.000 0.198 134 Q C 2.357 178.244 176.000 -0.188 0.000 0.971 134 Q CA 1.478 57.190 55.803 -0.151 0.000 0.833 134 Q CB -0.030 28.611 28.738 -0.160 0.000 0.896 134 Q HN 0.360 nan 8.270 nan 0.000 0.434 135 L N 0.012 121.046 121.223 -0.316 0.000 2.046 135 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 135 L C 2.438 179.182 176.870 -0.209 0.000 1.077 135 L CA 1.174 55.772 54.840 -0.404 0.000 0.747 135 L CB -0.905 40.641 42.059 -0.857 0.000 0.896 135 L HN 0.348 nan 8.230 nan 0.000 0.432 136 G N -0.681 108.054 108.800 -0.109 0.000 2.440 136 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 136 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 136 G C 1.585 176.507 174.900 0.036 0.000 1.154 136 G CA 1.340 46.514 45.100 0.123 0.000 0.767 136 G HN 0.268 nan 8.290 nan 0.000 0.552 137 T N 0.394 114.937 114.554 -0.019 0.000 2.652 137 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 137 T C 2.464 177.149 174.700 -0.025 0.000 1.039 137 T CA 1.645 63.730 62.100 -0.026 0.000 1.153 137 T CB -0.133 68.711 68.868 -0.041 0.000 0.863 137 T HN 0.248 nan 8.240 nan 0.000 0.428 138 R N 0.674 121.152 120.500 -0.036 0.000 2.081 138 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 138 R C 2.221 178.512 176.300 -0.015 0.000 1.131 138 R CA 1.017 57.098 56.100 -0.031 0.000 0.960 138 R CB -1.027 29.246 30.300 -0.045 0.000 0.856 138 R HN 0.292 nan 8.270 nan 0.000 0.436 139 L N 0.163 121.392 121.223 0.011 0.000 2.013 139 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 139 L C 2.023 178.887 176.870 -0.010 0.000 1.073 139 L CA 2.002 56.857 54.840 0.024 0.000 0.753 139 L CB -0.427 41.697 42.059 0.109 0.000 0.890 139 L HN 0.320 nan 8.230 nan 0.000 0.432 140 M N -1.211 118.385 119.600 -0.006 0.000 2.132 140 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 140 M C 2.132 178.412 176.300 -0.033 0.000 1.065 140 M CA 1.741 57.025 55.300 -0.026 0.000 1.122 140 M CB -0.454 32.130 32.600 -0.027 0.000 1.365 140 M HN 0.308 nan 8.290 nan 0.000 0.411 141 E N 0.544 120.727 120.200 -0.028 0.000 2.058 141 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 141 E C 2.022 178.605 176.600 -0.028 0.000 0.997 141 E CA 1.226 57.610 56.400 -0.027 0.000 0.801 141 E CB -0.213 29.473 29.700 -0.023 0.000 0.746 141 E HN 0.491 nan 8.360 nan 0.000 0.450 142 L N 0.209 121.411 121.223 -0.035 0.000 2.027 142 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 142 L C 2.628 179.457 176.870 -0.068 0.000 1.074 142 L CA 1.102 55.913 54.840 -0.048 0.000 0.745 142 L CB -0.271 41.754 42.059 -0.057 0.000 0.898 142 L HN 0.032 nan 8.230 nan 0.000 0.433 143 R N -0.107 120.348 120.500 -0.075 0.000 2.092 143 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 143 R C 1.651 177.975 176.300 0.041 0.000 1.119 143 R CA 1.072 57.129 56.100 -0.072 0.000 0.970 143 R CB -0.171 30.091 30.300 -0.063 0.000 0.864 143 R HN 0.386 nan 8.270 nan 0.000 0.440 144 N N 0.604 119.313 118.700 0.016 0.000 2.461 144 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 144 N C -0.159 175.366 175.510 0.025 0.000 1.134 144 N CA 0.178 53.232 53.050 0.006 0.000 0.878 144 N CB 0.180 38.607 38.487 -0.100 0.000 0.972 144 N HN 0.050 nan 8.380 nan 0.000 0.456 145 L N 2.239 123.476 121.223 0.023 0.000 2.313 145 L HA 0.168 4.508 4.340 -0.000 0.000 0.282 145 L C 0.030 176.927 176.870 0.045 0.000 1.092 145 L CA 0.117 54.972 54.840 0.026 0.000 0.831 145 L CB 0.077 42.143 42.059 0.010 0.000 1.159 145 L HN 0.133 nan 8.230 nan 0.000 0.442 146 N N 3.673 122.413 118.700 0.067 0.000 2.725 146 N HA -0.343 4.397 4.740 -0.000 0.000 0.251 146 N C 0.697 176.248 175.510 0.069 0.000 1.031 146 N CA 1.196 54.295 53.050 0.082 0.000 0.720 146 N CB -1.500 37.022 38.487 0.057 0.000 0.930 146 N HN 0.787 nan 8.380 nan 0.000 0.543 147 Y N -0.064 120.163 120.300 -0.123 0.000 2.241 147 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 147 Y C 1.395 177.055 175.900 -0.399 0.000 1.166 147 Y CA 1.886 59.789 58.100 -0.329 0.000 1.203 147 Y CB -0.079 38.050 38.460 -0.552 0.000 0.977 147 Y HN 0.393 nan 8.280 nan 0.000 0.529 148 Y N -1.229 119.135 120.300 0.108 0.000 2.507 148 Y HA 0.112 4.662 4.550 -0.000 0.000 0.254 148 Y C 1.528 177.434 175.900 0.011 0.000 1.171 148 Y CA -0.287 57.832 58.100 0.033 0.000 1.238 148 Y CB 0.015 38.529 38.460 0.089 0.000 1.148 148 Y HN 0.041 nan 8.280 nan 0.000 0.525 149 D N 0.057 120.528 120.400 0.118 0.000 2.117 149 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 149 D C 0.580 176.913 176.300 0.055 0.000 0.982 149 D CA 1.111 55.162 54.000 0.085 0.000 0.828 149 D CB -0.304 40.536 40.800 0.067 0.000 0.967 149 D HN 0.081 nan 8.370 nan 0.000 0.464 150 T N 3.196 117.767 114.554 0.028 0.000 2.799 150 T HA 0.262 4.612 4.350 -0.000 0.000 0.296 150 T C -2.286 172.429 174.700 0.026 0.000 0.947 150 T CA -1.150 60.967 62.100 0.028 0.000 1.141 150 T CB 1.330 70.217 68.868 0.032 0.000 0.891 150 T HN -0.074 nan 8.240 nan 0.000 0.533 151 P HA 0.194 nan 4.420 nan 0.000 0.271 151 P C 1.067 178.379 177.300 0.021 0.000 1.218 151 P CA -0.434 62.683 63.100 0.028 0.000 0.780 151 P CB 0.568 32.282 31.700 0.022 0.000 0.901 152 L N 1.093 122.329 121.223 0.021 0.000 2.043 152 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 152 L C 1.974 178.852 176.870 0.012 0.000 1.075 152 L CA 1.764 56.614 54.840 0.017 0.000 0.752 152 L CB -0.630 41.440 42.059 0.019 0.000 0.891 152 L HN 0.409 nan 8.230 nan 0.000 0.432 153 E N -0.047 120.158 120.200 0.008 0.000 2.097 153 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 153 E C 2.002 178.603 176.600 0.001 0.000 1.000 153 E CA 1.602 58.004 56.400 0.002 0.000 0.804 153 E CB -0.154 29.546 29.700 -0.001 0.000 0.740 153 E HN 0.509 nan 8.360 nan 0.000 0.454 154 E N -0.259 119.945 120.200 0.005 0.000 2.170 154 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 154 E C 1.869 178.476 176.600 0.011 0.000 0.981 154 E CA 0.248 56.650 56.400 0.003 0.000 0.830 154 E CB -0.012 29.694 29.700 0.009 0.000 0.775 154 E HN 0.169 nan 8.360 nan 0.000 0.470 155 L N 1.536 122.777 121.223 0.029 0.000 2.083 155 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 155 L C 2.111 179.014 176.870 0.054 0.000 1.083 155 L CA 1.637 56.514 54.840 0.063 0.000 0.752 155 L CB -0.369 41.717 42.059 0.045 0.000 0.899 155 L HN 0.024 nan 8.230 nan 0.000 0.433 156 R N -0.461 120.055 120.500 0.027 0.000 2.105 156 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 156 R C 2.229 178.525 176.300 -0.006 0.000 1.135 156 R CA 1.712 57.823 56.100 0.019 0.000 0.967 156 R CB -0.290 30.015 30.300 0.009 0.000 0.861 156 R HN 0.397 nan 8.270 nan 0.000 0.442 157 K N 0.509 120.893 120.400 -0.026 0.000 2.062 157 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 157 K C 2.203 178.730 176.600 -0.123 0.000 1.051 157 K CA 1.253 57.504 56.287 -0.061 0.000 0.941 157 K CB -0.003 32.463 32.500 -0.057 0.000 0.719 157 K HN 0.269 nan 8.250 nan 0.000 0.440 158 Q N 0.372 120.084 119.800 -0.146 0.000 2.084 158 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 158 Q C 2.155 177.876 176.000 -0.466 0.000 0.978 158 Q CA 1.243 56.824 55.803 -0.369 0.000 0.844 158 Q CB -0.127 28.433 28.738 -0.297 0.000 0.898 158 Q HN 0.073 nan 8.270 nan 0.000 0.426 159 R N 0.459 120.886 120.500 -0.122 0.000 2.115 159 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 159 R C 0.841 177.130 176.300 -0.018 0.000 1.100 159 R CA 1.495 57.618 56.100 0.040 0.000 0.980 159 R CB -0.489 29.913 30.300 0.169 0.000 0.875 159 R HN 0.333 nan 8.270 nan 0.000 0.445 160 G N 0.107 108.875 108.800 -0.054 0.000 2.204 160 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 160 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 160 G C 0.060 174.955 174.900 -0.008 0.000 1.062 160 G CA 0.229 45.301 45.100 -0.048 0.000 0.798 160 G HN 0.614 nan 8.290 nan 0.000 0.496 161 V N -2.656 117.263 119.914 0.007 0.000 3.083 161 V HA 0.804 4.924 4.120 -0.000 0.000 0.306 161 V C 0.815 176.910 176.094 0.002 0.000 1.077 161 V CA -0.790 61.519 62.300 0.015 0.000 1.073 161 V CB 1.619 33.457 31.823 0.024 0.000 1.081 161 V HN 0.560 nan 8.190 nan 0.000 0.474 162 R N 1.872 122.374 120.500 0.002 0.000 2.265 162 R HA 0.540 4.880 4.340 -0.000 0.000 0.328 162 R C -1.305 174.998 176.300 0.004 0.000 0.969 162 R CA -0.573 55.526 56.100 -0.001 0.000 0.832 162 R CB 1.439 31.738 30.300 -0.002 0.000 1.139 162 R HN 0.752 nan 8.270 nan 0.000 0.457 163 V N 6.352 126.267 119.914 0.003 0.000 2.446 163 V HA -0.009 4.111 4.120 -0.000 0.000 0.276 163 V C 1.225 177.329 176.094 0.017 0.000 1.030 163 V CA 0.034 62.338 62.300 0.007 0.000 1.033 163 V CB 1.186 33.007 31.823 -0.004 0.000 0.993 163 V HN 0.698 nan 8.190 nan 0.000 0.477 164 V N 3.929 123.863 119.914 0.034 0.000 2.575 164 V HA 0.106 4.226 4.120 -0.000 0.000 0.242 164 V C 0.706 176.874 176.094 0.123 0.000 1.045 164 V CA 0.965 63.300 62.300 0.058 0.000 1.065 164 V CB -0.219 31.635 31.823 0.051 0.000 0.717 164 V HN 0.932 nan 8.190 nan 0.000 0.467 165 H N -0.506 118.561 119.070 -0.004 0.000 3.026 165 H HA 0.539 5.095 4.556 -0.000 0.000 0.352 165 H C -1.998 173.330 175.328 0.001 0.000 1.090 165 H CA -0.573 55.474 56.048 -0.002 0.000 1.268 165 H CB 1.825 31.585 29.762 -0.002 0.000 1.816 165 H HN 0.128 nan 8.280 nan 0.000 0.518 166 L N 4.108 124.983 121.223 -0.581 0.000 2.386 166 L HA 0.435 4.775 4.340 -0.000 0.000 0.271 166 L C -0.574 175.986 176.870 -0.517 0.000 0.993 166 L CA -0.504 54.103 54.840 -0.388 0.000 0.819 166 L CB 2.458 44.404 42.059 -0.188 0.000 1.294 166 L HN 0.564 nan 8.230 nan 0.000 0.414 167 Q N 2.237 121.880 119.800 -0.262 0.000 2.345 167 Q HA 0.700 5.040 4.340 -0.000 0.000 0.275 167 Q C -1.572 174.399 176.000 -0.047 0.000 1.063 167 Q CA -0.503 55.222 55.803 -0.130 0.000 0.819 167 Q CB 2.679 31.423 28.738 0.011 0.000 1.356 167 Q HN 0.713 nan 8.270 nan 0.000 0.418 168 S N 2.303 117.986 115.700 -0.028 0.000 2.556 168 S HA 0.583 5.053 4.470 -0.000 0.000 0.280 168 S C -2.416 172.181 174.600 -0.005 0.000 1.141 168 S CA -1.043 57.150 58.200 -0.012 0.000 0.883 168 S CB 0.310 63.499 63.200 -0.017 0.000 1.103 168 S HN 0.690 nan 8.310 nan 0.000 0.453 169 P HA 0.000 nan 4.420 nan 0.000 0.216 169 P CA 0.000 63.102 63.100 0.004 0.000 0.800 169 P CB 0.000 31.703 31.700 0.005 0.000 0.726