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 2pcx_1_A DATA FIRST_RESID 88 DATA SEQUENCE HHHHHHSSSV PSQKTYQGSY GFRLGFLHSG TAKSVTCTYS PALNKMFCQL DATA SEQUENCE AKTCPVQLWV DSTPPPGTRV RAMAIYKQSQ HMTEVVRRCP HHERCSDSDG DATA SEQUENCE LAPPQHLIRV EGNLRVEYLD DRNTFRHSVV VPYEPPEVGS DCTTIHYNYM DATA SEQUENCE CNSSCMGGMN RRPILTIITL EDSSGNLLGR NSFEVRVCAC PGRDQRTEEE DATA SEQUENCE NLRKK 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 88 H HA 0.000 nan 4.556 nan 0.000 0.296 88 H C 0.000 175.413 175.328 0.142 0.000 0.993 88 H CA 0.000 56.119 56.048 0.118 0.000 1.023 88 H CB 0.000 29.872 29.762 0.184 0.000 1.292 89 H N 1.869 120.972 119.070 0.054 0.000 3.184 89 H HA 0.098 4.560 4.556 -0.157 0.000 0.274 89 H C -0.400 174.917 175.328 -0.017 0.000 0.962 89 H CA 0.814 56.834 56.048 -0.046 0.000 1.441 89 H CB -0.634 29.127 29.762 -0.002 0.000 1.518 89 H HN 0.483 nan 8.280 nan 0.000 0.539 90 H N 4.571 123.612 119.070 -0.048 0.000 2.610 90 H HA 0.094 4.558 4.556 -0.153 0.000 0.336 90 H C -0.079 175.067 175.328 -0.302 0.000 1.087 90 H CA -0.558 55.394 56.048 -0.161 0.000 1.405 90 H CB 0.624 30.329 29.762 -0.094 0.000 1.460 90 H HN 0.679 nan 8.280 nan 0.000 0.538 91 H N 1.157 120.085 119.070 -0.236 0.000 2.519 91 H HA 0.037 4.498 4.556 -0.158 0.000 0.316 91 H C 0.512 175.753 175.328 -0.145 0.000 1.065 91 H CA -0.298 55.520 56.048 -0.383 0.000 1.264 91 H CB 0.884 30.017 29.762 -1.049 0.000 1.413 91 H HN 0.646 nan 8.280 nan 0.000 0.465 92 H N 1.631 120.659 119.070 -0.070 0.000 2.482 92 H HA 0.073 4.536 4.556 -0.154 0.000 0.286 92 H C -0.048 175.135 175.328 -0.241 0.000 1.017 92 H CA 0.942 56.925 56.048 -0.108 0.000 1.322 92 H CB 0.437 30.180 29.762 -0.032 0.000 1.426 92 H HN 0.584 nan 8.280 nan 0.000 0.546 93 H N -1.194 117.912 119.070 0.061 0.000 2.679 93 H HA 0.352 4.815 4.556 -0.154 0.000 0.367 93 H C -0.651 174.785 175.328 0.180 0.000 1.162 93 H CA -0.629 55.455 56.048 0.060 0.000 1.181 93 H CB 2.090 31.899 29.762 0.079 0.000 1.693 93 H HN 0.099 nan 8.280 nan 0.000 0.538 94 S N 0.056 115.907 115.700 0.252 0.000 2.537 94 S HA 0.134 4.510 4.470 -0.157 0.000 0.301 94 S C 1.064 175.758 174.600 0.156 0.000 1.092 94 S CA -0.350 57.984 58.200 0.223 0.000 1.048 94 S CB 1.010 64.270 63.200 0.100 0.000 1.053 94 S HN 0.716 nan 8.310 nan 0.000 0.501 95 S N 2.199 117.959 115.700 0.099 0.000 2.561 95 S HA 0.140 4.516 4.470 -0.157 0.000 0.225 95 S C 0.556 175.168 174.600 0.021 0.000 0.977 95 S CA 0.259 58.493 58.200 0.056 0.000 0.926 95 S CB -0.497 62.718 63.200 0.025 0.000 0.769 95 S HN 0.871 nan 8.310 nan 0.000 0.533 96 S N -0.111 115.594 115.700 0.008 0.000 2.599 96 S HA 0.775 5.151 4.470 -0.157 0.000 0.287 96 S C -1.020 173.581 174.600 0.002 0.000 1.105 96 S CA -0.826 57.371 58.200 -0.006 0.000 0.899 96 S CB 1.968 65.148 63.200 -0.033 0.000 1.100 96 S HN 0.126 nan 8.310 nan 0.000 0.482 97 V N 3.081 122.994 119.914 -0.001 0.000 2.407 97 V HA 0.515 4.540 4.120 -0.157 0.000 0.291 97 V C -2.056 174.032 176.094 -0.010 0.000 1.018 97 V CA -1.432 60.868 62.300 0.001 0.000 0.842 97 V CB 1.183 33.013 31.823 0.012 0.000 0.996 97 V HN 0.960 nan 8.190 nan 0.000 0.426 98 P HA 0.172 nan 4.420 nan 0.000 0.271 98 P C -0.032 177.261 177.300 -0.011 0.000 1.218 98 P CA 0.026 63.115 63.100 -0.018 0.000 0.780 98 P CB 1.043 32.729 31.700 -0.022 0.000 0.901 99 S N 0.479 116.173 115.700 -0.009 0.000 2.572 99 S HA 0.030 4.406 4.470 -0.157 0.000 0.279 99 S C 0.960 175.568 174.600 0.012 0.000 1.341 99 S CA -0.250 57.950 58.200 -0.001 0.000 1.043 99 S CB 0.158 63.352 63.200 -0.009 0.000 0.887 99 S HN 0.612 nan 8.310 nan 0.000 0.516 100 Q N 2.249 122.062 119.800 0.021 0.000 2.171 100 Q HA 0.322 4.568 4.340 -0.157 0.000 0.218 100 Q C 0.019 176.055 176.000 0.059 0.000 0.822 100 Q CA -0.447 55.376 55.803 0.033 0.000 0.987 100 Q CB 0.031 28.780 28.738 0.018 0.000 1.144 100 Q HN 0.552 nan 8.270 nan 0.000 0.494 101 K N 1.997 122.431 120.400 0.058 0.000 2.412 101 K HA 0.108 4.333 4.320 -0.157 0.000 0.281 101 K C -0.692 175.984 176.600 0.126 0.000 1.027 101 K CA 0.044 56.376 56.287 0.076 0.000 0.989 101 K CB 0.739 33.270 32.500 0.052 0.000 0.935 101 K HN 0.006 nan 8.250 nan 0.000 0.475 102 T N 4.070 118.705 114.554 0.136 0.000 2.928 102 T HA -0.003 4.253 4.350 -0.157 0.000 0.305 102 T C -0.995 173.852 174.700 0.244 0.000 1.035 102 T CA 0.419 62.623 62.100 0.172 0.000 1.145 102 T CB 0.012 68.956 68.868 0.126 0.000 0.963 102 T HN 0.472 nan 8.240 nan 0.000 0.545 103 Y N 2.114 122.482 120.300 0.113 0.000 2.307 103 Y HA 0.270 4.722 4.550 -0.162 0.000 0.323 103 Y C 0.643 176.636 175.900 0.156 0.000 1.100 103 Y CA -0.861 57.302 58.100 0.104 0.000 1.140 103 Y CB 1.140 39.652 38.460 0.087 0.000 1.159 103 Y HN 0.656 nan 8.280 nan 0.000 0.436 104 Q N 4.186 123.841 119.800 -0.242 0.000 2.212 104 Q HA 0.250 4.496 4.340 -0.157 0.000 0.199 104 Q C 1.145 176.899 176.000 -0.411 0.000 0.950 104 Q CA 0.714 56.404 55.803 -0.189 0.000 0.863 104 Q CB 0.242 28.917 28.738 -0.104 0.000 0.944 104 Q HN 1.050 nan 8.270 nan 0.000 0.465 105 G N 0.704 108.920 108.800 -0.973 0.000 2.749 105 G HA2 -0.327 3.539 3.960 -0.157 0.000 0.242 105 G HA3 -0.327 3.539 3.960 -0.157 0.000 0.242 105 G C 0.489 175.166 174.900 -0.373 0.000 1.364 105 G CA -0.043 44.547 45.100 -0.850 0.000 0.888 105 G HN 0.248 nan 8.290 nan 0.000 0.566 106 S N -0.775 114.709 115.700 -0.360 0.000 2.440 106 S HA -0.108 4.268 4.470 -0.157 0.000 0.238 106 S C 1.581 175.827 174.600 -0.591 0.000 1.010 106 S CA 2.449 60.352 58.200 -0.494 0.000 0.972 106 S CB -0.244 62.548 63.200 -0.679 0.000 0.774 106 S HN 0.522 nan 8.310 nan 0.000 0.501 107 Y N 0.353 120.612 120.300 -0.070 0.000 2.458 107 Y HA 0.393 4.847 4.550 -0.159 0.000 0.256 107 Y C 1.554 177.453 175.900 -0.000 0.000 1.159 107 Y CA -0.515 57.562 58.100 -0.039 0.000 1.261 107 Y CB -0.298 38.121 38.460 -0.068 0.000 1.119 107 Y HN 0.216 nan 8.280 nan 0.000 0.524 108 G N 1.176 110.009 108.800 0.055 0.000 2.314 108 G HA2 -0.349 3.517 3.960 -0.157 0.000 0.292 108 G HA3 -0.349 3.517 3.960 -0.157 0.000 0.292 108 G C -0.143 174.836 174.900 0.132 0.000 1.059 108 G CA -0.188 44.944 45.100 0.054 0.000 0.982 108 G HN 0.310 nan 8.290 nan 0.000 0.505 109 F N 1.988 121.932 119.950 -0.009 0.000 2.543 109 F HA 0.573 4.993 4.527 -0.178 0.000 0.375 109 F C 0.993 176.815 175.800 0.037 0.000 1.075 109 F CA -0.432 57.581 58.000 0.022 0.000 1.225 109 F CB 0.484 39.484 39.000 0.000 0.000 1.099 109 F HN 0.595 nan 8.300 nan 0.000 0.561 110 R N 6.039 126.180 120.500 -0.598 0.000 2.680 110 R HA 0.638 4.883 4.340 -0.157 0.000 0.269 110 R C -2.114 173.865 176.300 -0.534 0.000 1.026 110 R CA -1.147 54.639 56.100 -0.522 0.000 0.889 110 R CB 1.317 31.478 30.300 -0.232 0.000 1.241 110 R HN 0.634 nan 8.270 nan 0.000 0.463 111 L N 0.721 121.689 121.223 -0.424 0.000 2.360 111 L HA 0.752 4.998 4.340 -0.157 0.000 0.271 111 L C 0.395 177.036 176.870 -0.382 0.000 1.057 111 L CA -0.803 53.809 54.840 -0.380 0.000 0.803 111 L CB 1.894 43.713 42.059 -0.401 0.000 1.207 111 L HN 0.953 nan 8.230 nan 0.000 0.445 112 G N 0.827 109.362 108.800 -0.442 0.000 2.612 112 G HA2 0.720 4.586 3.960 -0.157 0.000 0.298 112 G HA3 0.720 4.586 3.960 -0.157 0.000 0.298 112 G C -1.678 172.799 174.900 -0.705 0.000 1.336 112 G CA -0.315 44.576 45.100 -0.348 0.000 0.953 112 G HN 0.253 nan 8.290 nan 0.000 0.482 113 F N 0.534 120.371 119.950 -0.190 0.000 2.540 113 F HA 0.414 4.816 4.527 -0.208 0.000 0.317 113 F C 1.366 177.173 175.800 0.011 0.000 1.104 113 F CA -0.928 56.960 58.000 -0.187 0.000 0.913 113 F CB 2.200 40.909 39.000 -0.486 0.000 1.170 113 F HN 0.274 nan 8.300 nan 0.000 0.450 114 L N 0.904 122.261 121.223 0.223 0.000 1.989 114 L HA -0.124 4.121 4.340 -0.157 0.000 0.211 114 L C 0.509 177.562 176.870 0.306 0.000 1.071 114 L CA 1.664 56.638 54.840 0.224 0.000 0.749 114 L CB -0.524 41.646 42.059 0.185 0.000 0.890 114 L HN 0.822 nan 8.230 nan 0.000 0.431 115 H N -4.808 114.361 119.070 0.166 0.000 2.966 115 H HA 0.371 4.831 4.556 -0.161 0.000 0.330 115 H C -0.550 174.872 175.328 0.156 0.000 1.292 115 H CA -0.675 55.457 56.048 0.139 0.000 1.127 115 H CB 1.532 31.354 29.762 0.099 0.000 1.863 115 H HN -0.240 nan 8.280 nan 0.000 0.543 116 S N 0.326 115.887 115.700 -0.231 0.000 2.846 116 S HA 0.289 4.665 4.470 -0.157 0.000 0.249 116 S C 0.632 175.040 174.600 -0.321 0.000 1.028 116 S CA -0.118 57.905 58.200 -0.296 0.000 1.043 116 S CB 0.469 63.604 63.200 -0.109 0.000 0.990 116 S HN 0.906 nan 8.310 nan 0.000 0.564 117 G N 1.795 110.381 108.800 -0.356 0.000 2.594 117 G HA2 0.366 4.232 3.960 -0.157 0.000 0.243 117 G HA3 0.366 4.232 3.960 -0.157 0.000 0.243 117 G C 0.432 175.284 174.900 -0.080 0.000 1.229 117 G CA 0.116 45.195 45.100 -0.036 0.000 0.843 117 G HN 0.346 nan 8.290 nan 0.000 0.578 118 T N -2.074 112.464 114.554 -0.028 0.000 3.487 118 T HA 0.619 4.875 4.350 -0.157 0.000 0.287 118 T C 0.674 175.369 174.700 -0.007 0.000 1.004 118 T CA 0.262 62.331 62.100 -0.051 0.000 0.977 118 T CB 0.249 69.044 68.868 -0.122 0.000 1.180 118 T HN 0.918 nan 8.240 nan 0.000 0.490 119 A N 1.670 124.516 122.820 0.042 0.000 2.429 119 A HA 0.392 4.617 4.320 -0.157 0.000 0.242 119 A C 1.381 178.984 177.584 0.032 0.000 1.088 119 A CA -0.343 51.716 52.037 0.037 0.000 0.784 119 A CB 0.327 19.359 19.000 0.053 0.000 1.038 119 A HN 0.517 nan 8.150 nan 0.000 0.501 120 K N 0.331 120.745 120.400 0.024 0.000 2.365 120 K HA -0.077 4.149 4.320 -0.157 0.000 0.199 120 K C 1.695 178.317 176.600 0.037 0.000 1.045 120 K CA 1.378 57.680 56.287 0.024 0.000 0.962 120 K CB -0.037 32.474 32.500 0.018 0.000 0.759 120 K HN 0.789 nan 8.250 nan 0.000 0.469 121 S N 0.073 115.799 115.700 0.042 0.000 2.575 121 S HA 0.039 4.415 4.470 -0.157 0.000 0.215 121 S C 0.736 175.375 174.600 0.065 0.000 0.966 121 S CA -0.547 57.681 58.200 0.047 0.000 0.911 121 S CB 0.009 63.231 63.200 0.037 0.000 0.780 121 S HN 0.036 nan 8.310 nan 0.000 0.514 122 V N 3.795 123.760 119.914 0.084 0.000 2.599 122 V HA 0.208 4.234 4.120 -0.157 0.000 0.300 122 V C 1.480 177.649 176.094 0.125 0.000 1.034 122 V CA 1.171 63.547 62.300 0.127 0.000 1.115 122 V CB 1.031 32.959 31.823 0.175 0.000 0.934 122 V HN 0.701 nan 8.190 nan 0.000 0.485 123 T N 2.160 116.798 114.554 0.141 0.000 3.015 123 T HA 0.176 4.432 4.350 -0.157 0.000 0.250 123 T C 0.443 175.251 174.700 0.180 0.000 1.057 123 T CA 0.477 62.662 62.100 0.141 0.000 1.066 123 T CB 0.052 68.993 68.868 0.122 0.000 0.959 123 T HN 0.775 nan 8.240 nan 0.000 0.488 124 C N 1.483 120.918 119.300 0.226 0.000 2.832 124 C HA 0.746 5.112 4.460 -0.157 0.000 0.383 124 C C -0.688 174.504 174.990 0.337 0.000 1.046 124 C CA -0.072 59.103 59.018 0.261 0.000 1.242 124 C CB 0.680 28.579 27.740 0.265 0.000 1.693 124 C HN 0.550 nan 8.230 nan 0.000 0.497 125 T N 3.473 118.174 114.554 0.244 0.000 2.841 125 T HA 0.728 4.984 4.350 -0.157 0.000 0.296 125 T C -2.033 172.746 174.700 0.130 0.000 1.166 125 T CA -0.225 61.921 62.100 0.077 0.000 1.007 125 T CB 1.756 70.546 68.868 -0.130 0.000 1.253 125 T HN 0.902 nan 8.240 nan 0.000 0.511 126 Y N 1.104 121.311 120.300 -0.155 0.000 2.477 126 Y HA 0.668 5.123 4.550 -0.159 0.000 0.347 126 Y C -0.602 175.194 175.900 -0.173 0.000 0.981 126 Y CA -0.806 57.165 58.100 -0.216 0.000 1.033 126 Y CB 2.206 40.383 38.460 -0.472 0.000 1.245 126 Y HN 0.534 nan 8.280 nan 0.000 0.455 127 S N 7.565 122.767 115.700 -0.830 0.000 2.461 127 S HA 0.393 4.769 4.470 -0.157 0.000 0.322 127 S C -2.215 171.775 174.600 -1.016 0.000 1.063 127 S CA -1.743 56.064 58.200 -0.655 0.000 1.120 127 S CB 0.997 64.047 63.200 -0.251 0.000 0.968 127 S HN 0.637 nan 8.310 nan 0.000 0.467 128 P HA -0.043 nan 4.420 nan 0.000 0.216 128 P C 1.292 178.463 177.300 -0.215 0.000 1.150 128 P CA 1.174 64.063 63.100 -0.352 0.000 0.837 128 P CB 0.132 31.785 31.700 -0.078 0.000 0.786 129 A N -1.041 121.666 122.820 -0.188 0.000 1.969 129 A HA -0.080 4.146 4.320 -0.157 0.000 0.218 129 A C 1.999 179.524 177.584 -0.098 0.000 1.169 129 A CA 1.297 53.269 52.037 -0.109 0.000 0.635 129 A CB -1.342 17.605 19.000 -0.089 0.000 0.810 129 A HN 0.156 nan 8.150 nan 0.000 0.445 130 L N -1.547 119.589 121.223 -0.144 0.000 2.616 130 L HA 0.125 4.370 4.340 -0.157 0.000 0.229 130 L C 0.673 177.485 176.870 -0.097 0.000 1.110 130 L CA 0.252 55.040 54.840 -0.087 0.000 0.884 130 L CB -0.205 41.837 42.059 -0.028 0.000 1.115 130 L HN 0.502 nan 8.230 nan 0.000 0.481 131 N N 1.969 120.550 118.700 -0.199 0.000 2.688 131 N HA -0.265 4.381 4.740 -0.157 0.000 0.258 131 N C -0.278 175.247 175.510 0.024 0.000 1.016 131 N CA 0.798 53.822 53.050 -0.043 0.000 0.747 131 N CB -0.636 37.928 38.487 0.129 0.000 0.895 131 N HN 0.460 nan 8.380 nan 0.000 0.543 132 K N 0.920 121.208 120.400 -0.188 0.000 2.513 132 K HA 0.375 4.601 4.320 -0.157 0.000 0.251 132 K C -0.822 175.723 176.600 -0.091 0.000 0.939 132 K CA -0.826 55.408 56.287 -0.089 0.000 0.793 132 K CB 0.973 33.363 32.500 -0.183 0.000 1.241 132 K HN 0.293 nan 8.250 nan 0.000 0.431 133 M N 4.541 124.138 119.600 -0.005 0.000 2.264 133 M HA 0.435 4.821 4.480 -0.157 0.000 0.352 133 M C -1.691 174.499 176.300 -0.183 0.000 1.173 133 M CA -0.428 54.901 55.300 0.048 0.000 1.075 133 M CB 0.562 33.260 32.600 0.164 0.000 1.621 133 M HN 0.561 nan 8.290 nan 0.000 0.457 134 F N 4.767 124.715 119.950 -0.003 0.000 2.477 134 F HA 0.580 5.023 4.527 -0.141 0.000 0.335 134 F C -0.087 175.728 175.800 0.025 0.000 1.130 134 F CA -0.573 57.420 58.000 -0.011 0.000 0.948 134 F CB 1.468 40.452 39.000 -0.026 0.000 1.154 134 F HN 0.817 nan 8.300 nan 0.000 0.439 135 C N 0.892 120.277 119.300 0.142 0.000 3.241 135 C HA 0.754 5.120 4.460 -0.157 0.000 0.312 135 C C -0.989 174.074 174.990 0.122 0.000 1.350 135 C CA -1.040 58.065 59.018 0.145 0.000 1.415 135 C CB 1.510 29.337 27.740 0.145 0.000 1.770 135 C HN 0.826 nan 8.230 nan 0.000 0.466 136 Q N 0.692 120.574 119.800 0.138 0.000 2.205 136 Q HA 0.549 4.794 4.340 -0.157 0.000 0.249 136 Q C -0.483 175.594 176.000 0.129 0.000 0.948 136 Q CA -0.822 55.053 55.803 0.120 0.000 0.895 136 Q CB 1.520 30.326 28.738 0.112 0.000 1.249 136 Q HN 0.720 nan 8.270 nan 0.000 0.458 137 L N 1.795 123.084 121.223 0.109 0.000 2.667 137 L HA -0.061 4.185 4.340 -0.157 0.000 0.278 137 L C 0.580 177.509 176.870 0.099 0.000 1.217 137 L CA 1.744 56.642 54.840 0.096 0.000 0.935 137 L CB -0.352 41.754 42.059 0.078 0.000 1.193 137 L HN 0.903 nan 8.230 nan 0.000 0.493 138 A N 2.429 125.313 122.820 0.106 0.000 3.420 138 A HA -0.242 3.983 4.320 -0.157 0.000 0.269 138 A C 1.025 178.682 177.584 0.122 0.000 1.122 138 A CA 1.562 53.658 52.037 0.098 0.000 1.023 138 A CB -1.966 17.069 19.000 0.058 0.000 1.099 138 A HN 0.683 nan 8.150 nan 0.000 0.860 139 K N 0.899 121.388 120.400 0.147 0.000 2.180 139 K HA 0.372 4.598 4.320 -0.157 0.000 0.251 139 K C 0.428 177.139 176.600 0.186 0.000 1.014 139 K CA 0.292 56.668 56.287 0.148 0.000 0.913 139 K CB 0.021 32.609 32.500 0.148 0.000 1.008 139 K HN 0.389 nan 8.250 nan 0.000 0.490 140 T N 1.387 116.043 114.554 0.169 0.000 2.834 140 T HA 0.087 4.343 4.350 -0.157 0.000 0.298 140 T C -0.017 174.841 174.700 0.263 0.000 0.966 140 T CA -0.052 62.171 62.100 0.206 0.000 1.141 140 T CB -0.128 68.841 68.868 0.169 0.000 0.905 140 T HN 0.404 nan 8.240 nan 0.000 0.535 141 C N 7.358 126.843 119.300 0.310 0.000 2.362 141 C HA 0.380 4.746 4.460 -0.157 0.000 0.309 141 C C -2.324 172.803 174.990 0.228 0.000 1.110 141 C CA -1.831 57.388 59.018 0.334 0.000 1.485 141 C CB -0.074 27.965 27.740 0.498 0.000 1.949 141 C HN 0.633 nan 8.230 nan 0.000 0.419 142 P HA 0.300 nan 4.420 nan 0.000 0.276 142 P C -0.663 176.576 177.300 -0.102 0.000 1.235 142 P CA 0.177 63.151 63.100 -0.210 0.000 0.772 142 P CB 0.758 32.385 31.700 -0.123 0.000 0.871 143 V N 4.563 124.354 119.914 -0.205 0.000 2.525 143 V HA 0.239 4.265 4.120 -0.157 0.000 0.299 143 V C -0.010 175.929 176.094 -0.258 0.000 1.034 143 V CA -0.614 61.547 62.300 -0.232 0.000 0.863 143 V CB 1.620 33.464 31.823 0.036 0.000 0.999 143 V HN 0.456 nan 8.190 nan 0.000 0.423 144 Q N 4.362 123.977 119.800 -0.308 0.000 2.259 144 Q HA 0.647 4.893 4.340 -0.157 0.000 0.249 144 Q C -1.094 174.853 176.000 -0.087 0.000 0.914 144 Q CA -0.380 55.321 55.803 -0.171 0.000 0.904 144 Q CB 1.960 30.707 28.738 0.016 0.000 1.213 144 Q HN 0.580 nan 8.270 nan 0.000 0.428 145 L N 2.407 123.581 121.223 -0.082 0.000 2.305 145 L HA 0.475 4.721 4.340 -0.157 0.000 0.284 145 L C -1.151 175.717 176.870 -0.002 0.000 1.013 145 L CA -0.647 54.247 54.840 0.090 0.000 0.819 145 L CB 0.651 42.889 42.059 0.297 0.000 1.227 145 L HN 0.541 nan 8.230 nan 0.000 0.417 146 W N 3.677 124.949 121.300 -0.047 0.000 2.666 146 W HA 0.684 5.243 4.660 -0.169 0.000 0.334 146 W C -0.443 176.104 176.519 0.046 0.000 1.051 146 W CA -0.716 56.622 57.345 -0.012 0.000 1.224 146 W CB 2.032 31.440 29.460 -0.086 0.000 1.405 146 W HN 0.198 nan 8.180 nan 0.000 0.513 147 V N -0.903 119.184 119.914 0.288 0.000 3.049 147 V HA 0.494 4.520 4.120 -0.157 0.000 0.309 147 V C -0.159 176.052 176.094 0.195 0.000 1.148 147 V CA -0.842 61.593 62.300 0.225 0.000 0.990 147 V CB 2.482 34.390 31.823 0.141 0.000 1.039 147 V HN 0.567 nan 8.190 nan 0.000 0.430 148 D N 1.710 122.209 120.400 0.166 0.000 2.289 148 D HA 0.124 4.670 4.640 -0.157 0.000 0.207 148 D C 0.902 177.276 176.300 0.123 0.000 0.966 148 D CA 1.644 55.722 54.000 0.130 0.000 0.868 148 D CB 0.633 41.486 40.800 0.088 0.000 0.943 148 D HN 0.928 nan 8.370 nan 0.000 0.514 149 S N -1.252 114.543 115.700 0.157 0.000 2.556 149 S HA 0.356 4.732 4.470 -0.157 0.000 0.271 149 S C -0.469 174.210 174.600 0.132 0.000 1.135 149 S CA -0.877 57.415 58.200 0.154 0.000 0.858 149 S CB 1.889 65.198 63.200 0.181 0.000 1.114 149 S HN -0.163 nan 8.310 nan 0.000 0.468 150 T N 4.623 119.220 114.554 0.072 0.000 2.829 150 T HA 0.320 4.575 4.350 -0.157 0.000 0.293 150 T C -1.938 172.658 174.700 -0.174 0.000 0.970 150 T CA -0.216 61.879 62.100 -0.007 0.000 1.168 150 T CB -0.221 68.662 68.868 0.025 0.000 0.911 150 T HN 0.585 nan 8.240 nan 0.000 0.535 151 P HA 0.339 nan 4.420 nan 0.000 0.276 151 P C -2.698 174.375 177.300 -0.378 0.000 1.252 151 P CA -1.784 60.770 63.100 -0.909 0.000 0.802 151 P CB -0.164 30.861 31.700 -1.125 0.000 1.035 152 P HA 0.225 nan 4.420 nan 0.000 0.270 152 P C -2.317 174.937 177.300 -0.077 0.000 1.223 152 P CA -0.857 62.178 63.100 -0.108 0.000 0.785 152 P CB -1.262 30.407 31.700 -0.052 0.000 0.923 153 P HA 0.124 nan 4.420 nan 0.000 0.269 153 P C 0.806 178.093 177.300 -0.022 0.000 1.209 153 P CA 0.948 64.037 63.100 -0.018 0.000 0.776 153 P CB 0.171 31.863 31.700 -0.013 0.000 0.876 154 G N 0.597 109.389 108.800 -0.013 0.000 2.176 154 G HA2 -0.215 3.651 3.960 -0.157 0.000 0.253 154 G HA3 -0.215 3.651 3.960 -0.157 0.000 0.253 154 G C 0.348 175.235 174.900 -0.022 0.000 0.979 154 G CA 0.051 45.141 45.100 -0.017 0.000 0.641 154 G HN 0.613 nan 8.290 nan 0.000 0.530 155 T N 1.542 116.081 114.554 -0.025 0.000 2.919 155 T HA 0.561 4.816 4.350 -0.157 0.000 0.302 155 T C 0.719 175.421 174.700 0.003 0.000 1.031 155 T CA 0.246 62.313 62.100 -0.055 0.000 1.127 155 T CB 0.910 69.687 68.868 -0.152 0.000 0.952 155 T HN 0.488 nan 8.240 nan 0.000 0.540 156 R N 0.887 121.370 120.500 -0.030 0.000 2.867 156 R HA 0.740 4.986 4.340 -0.157 0.000 0.268 156 R C -1.528 174.761 176.300 -0.019 0.000 1.014 156 R CA -0.983 55.115 56.100 -0.004 0.000 0.946 156 R CB 1.917 32.205 30.300 -0.020 0.000 1.208 156 R HN 0.337 nan 8.270 nan 0.000 0.477 157 V N 1.615 121.540 119.914 0.018 0.000 2.483 157 V HA 0.452 4.478 4.120 -0.157 0.000 0.297 157 V C -0.288 175.842 176.094 0.061 0.000 1.027 157 V CA -0.811 61.513 62.300 0.040 0.000 0.855 157 V CB 1.611 33.508 31.823 0.124 0.000 0.995 157 V HN 0.607 nan 8.190 nan 0.000 0.424 158 R N 3.157 123.688 120.500 0.052 0.000 2.589 158 R HA 0.866 5.111 4.340 -0.157 0.000 0.293 158 R C -0.687 175.659 176.300 0.077 0.000 0.963 158 R CA -0.384 55.748 56.100 0.053 0.000 0.905 158 R CB 1.914 32.224 30.300 0.016 0.000 1.144 158 R HN 0.827 nan 8.270 nan 0.000 0.459 159 A N 4.851 127.700 122.820 0.048 0.000 2.356 159 A HA 0.618 4.844 4.320 -0.157 0.000 0.310 159 A C -1.093 176.457 177.584 -0.056 0.000 1.075 159 A CA -0.762 51.243 52.037 -0.054 0.000 0.746 159 A CB 1.540 20.383 19.000 -0.262 0.000 1.221 159 A HN 0.798 nan 8.150 nan 0.000 0.443 160 M N 2.479 122.031 119.600 -0.081 0.000 2.433 160 M HA 0.683 5.068 4.480 -0.157 0.000 0.290 160 M C -1.112 175.119 176.300 -0.114 0.000 1.173 160 M CA -0.474 54.786 55.300 -0.067 0.000 0.905 160 M CB 2.024 34.600 32.600 -0.041 0.000 1.692 160 M HN 0.952 nan 8.290 nan 0.000 0.462 161 A N 4.952 127.697 122.820 -0.124 0.000 2.312 161 A HA 0.894 5.119 4.320 -0.157 0.000 0.326 161 A C -0.927 176.520 177.584 -0.229 0.000 1.172 161 A CA -0.737 51.196 52.037 -0.173 0.000 0.821 161 A CB 0.647 19.554 19.000 -0.155 0.000 1.166 161 A HN 0.937 nan 8.150 nan 0.000 0.493 162 I N -2.015 118.407 120.570 -0.246 0.000 2.894 162 I HA 0.613 4.689 4.170 -0.157 0.000 0.302 162 I C -1.441 174.515 176.117 -0.268 0.000 1.188 162 I CA -1.100 60.052 61.300 -0.245 0.000 1.014 162 I CB 1.588 39.522 38.000 -0.110 0.000 1.242 162 I HN 0.528 nan 8.210 nan 0.000 0.430 163 Y N 2.682 122.959 120.300 -0.039 0.000 2.425 163 Y HA 0.178 4.648 4.550 -0.134 0.000 0.331 163 Y C 1.521 177.423 175.900 0.002 0.000 1.157 163 Y CA 0.024 58.118 58.100 -0.011 0.000 1.372 163 Y CB 1.000 39.481 38.460 0.035 0.000 1.253 163 Y HN 0.663 nan 8.280 nan 0.000 0.536 164 K N 1.670 122.165 120.400 0.158 0.000 2.097 164 K HA -0.109 4.117 4.320 -0.157 0.000 0.205 164 K C -0.200 176.455 176.600 0.092 0.000 1.050 164 K CA 0.926 57.263 56.287 0.082 0.000 0.938 164 K CB 0.119 32.647 32.500 0.046 0.000 0.718 164 K HN 0.726 nan 8.250 nan 0.000 0.442 165 Q N 1.065 120.946 119.800 0.135 0.000 2.296 165 Q HA 0.005 4.251 4.340 -0.157 0.000 0.263 165 Q C 1.033 177.060 176.000 0.045 0.000 1.026 165 Q CA -0.045 55.806 55.803 0.080 0.000 0.912 165 Q CB 1.504 30.299 28.738 0.095 0.000 1.198 165 Q HN 0.330 nan 8.270 nan 0.000 0.407 166 S N 2.229 117.935 115.700 0.011 0.000 2.399 166 S HA -0.432 3.944 4.470 -0.157 0.000 0.235 166 S C 1.789 176.367 174.600 -0.036 0.000 1.063 166 S CA 1.970 60.169 58.200 -0.001 0.000 1.070 166 S CB -0.271 62.921 63.200 -0.012 0.000 0.904 166 S HN 0.810 nan 8.310 nan 0.000 0.456 167 Q N 0.941 120.665 119.800 -0.127 0.000 2.112 167 Q HA -0.246 4.000 4.340 -0.157 0.000 0.206 167 Q C 1.459 177.305 176.000 -0.257 0.000 0.987 167 Q CA 1.940 57.592 55.803 -0.253 0.000 0.858 167 Q CB -0.321 28.146 28.738 -0.451 0.000 0.905 167 Q HN 0.842 nan 8.270 nan 0.000 0.420 168 H N -0.820 118.252 119.070 0.003 0.000 2.586 168 H HA 0.168 4.629 4.556 -0.158 0.000 0.273 168 H C 1.618 177.009 175.328 0.106 0.000 0.997 168 H CA 0.149 56.185 56.048 -0.020 0.000 1.177 168 H CB 0.150 29.755 29.762 -0.261 0.000 1.471 168 H HN 0.379 nan 8.280 nan 0.000 0.538 169 M N 0.641 120.349 119.600 0.179 0.000 2.195 169 M HA -0.134 4.252 4.480 -0.157 0.000 0.260 169 M C 2.020 178.401 176.300 0.134 0.000 1.066 169 M CA 2.038 57.430 55.300 0.154 0.000 1.089 169 M CB -0.341 32.308 32.600 0.083 0.000 1.377 169 M HN 0.224 nan 8.290 nan 0.000 0.411 170 T N -3.050 111.598 114.554 0.156 0.000 3.129 170 T HA 0.065 4.320 4.350 -0.157 0.000 0.251 170 T C 0.463 175.248 174.700 0.143 0.000 1.117 170 T CA -0.149 62.053 62.100 0.170 0.000 1.034 170 T CB -0.126 68.870 68.868 0.212 0.000 0.968 170 T HN 0.374 nan 8.240 nan 0.000 0.526 171 E N 1.618 121.846 120.200 0.046 0.000 2.289 171 E HA 0.340 4.595 4.350 -0.157 0.000 0.278 171 E C -0.685 175.801 176.600 -0.190 0.000 1.032 171 E CA -0.606 55.572 56.400 -0.370 0.000 0.854 171 E CB 1.012 30.490 29.700 -0.370 0.000 1.046 171 E HN 0.109 nan 8.360 nan 0.000 0.409 172 V N 5.116 124.821 119.914 -0.349 0.000 2.529 172 V HA -0.016 4.009 4.120 -0.157 0.000 0.292 172 V C 0.177 176.094 176.094 -0.295 0.000 1.028 172 V CA -0.298 61.826 62.300 -0.293 0.000 1.074 172 V CB 1.047 32.679 31.823 -0.317 0.000 0.958 172 V HN 0.479 nan 8.190 nan 0.000 0.481 173 V N 7.760 127.458 119.914 -0.360 0.000 2.470 173 V HA 0.399 4.425 4.120 -0.157 0.000 0.276 173 V C 0.485 176.395 176.094 -0.307 0.000 1.040 173 V CA -0.055 62.011 62.300 -0.391 0.000 1.008 173 V CB 0.259 31.761 31.823 -0.535 0.000 0.990 173 V HN 1.074 nan 8.190 nan 0.000 0.477 174 R N 4.028 124.439 120.500 -0.147 0.000 2.817 174 R HA 0.694 4.940 4.340 -0.157 0.000 0.268 174 R C -0.776 175.557 176.300 0.054 0.000 1.027 174 R CA -1.218 54.849 56.100 -0.056 0.000 0.928 174 R CB 1.763 32.018 30.300 -0.075 0.000 1.228 174 R HN 0.426 nan 8.270 nan 0.000 0.469 175 R N 0.266 120.827 120.500 0.101 0.000 2.641 175 R HA 0.214 4.459 4.340 -0.157 0.000 0.269 175 R C 0.345 176.734 176.300 0.149 0.000 1.074 175 R CA -0.250 55.928 56.100 0.131 0.000 1.133 175 R CB 0.463 30.845 30.300 0.136 0.000 1.029 175 R HN 0.797 nan 8.270 nan 0.000 0.488 176 C N 0.922 120.331 119.300 0.182 0.000 2.649 176 C HA 0.225 4.590 4.460 -0.157 0.000 0.377 176 C C -1.187 173.884 174.990 0.135 0.000 1.321 176 C CA -1.595 57.519 59.018 0.160 0.000 2.368 176 C CB 0.572 28.421 27.740 0.181 0.000 2.597 176 C HN 0.603 nan 8.230 nan 0.000 0.678 177 P HA -0.204 nan 4.420 nan 0.000 0.216 177 P C 1.527 178.864 177.300 0.061 0.000 1.157 177 P CA 2.464 65.611 63.100 0.079 0.000 0.880 177 P CB -0.308 31.430 31.700 0.062 0.000 0.791 178 H N -0.957 118.096 119.070 -0.029 0.000 2.267 178 H HA -0.188 4.274 4.556 -0.158 0.000 0.297 178 H C 1.901 177.169 175.328 -0.099 0.000 1.080 178 H CA 2.111 58.094 56.048 -0.108 0.000 1.278 178 H CB -1.082 28.544 29.762 -0.228 0.000 1.365 178 H HN 0.263 nan 8.280 nan 0.000 0.489 179 H N -0.663 118.231 119.070 -0.293 0.000 2.423 179 H HA -0.047 4.420 4.556 -0.150 0.000 0.297 179 H C 2.311 177.553 175.328 -0.143 0.000 1.075 179 H CA 1.038 56.905 56.048 -0.301 0.000 1.342 179 H CB 0.115 29.830 29.762 -0.079 0.000 1.395 179 H HN 0.612 nan 8.280 nan 0.000 0.530 180 E N 1.433 121.668 120.200 0.059 0.000 2.153 180 E HA -0.175 4.080 4.350 -0.157 0.000 0.194 180 E C 1.363 177.974 176.600 0.018 0.000 0.988 180 E CA 0.887 57.325 56.400 0.063 0.000 0.811 180 E CB 0.157 29.918 29.700 0.102 0.000 0.746 180 E HN 0.464 nan 8.360 nan 0.000 0.466 181 R N -0.253 120.231 120.500 -0.026 0.000 2.362 181 R HA 0.112 4.358 4.340 -0.157 0.000 0.227 181 R C 2.085 178.354 176.300 -0.052 0.000 0.905 181 R CA 0.440 56.523 56.100 -0.027 0.000 1.067 181 R CB 0.142 30.436 30.300 -0.009 0.000 1.078 181 R HN 0.324 nan 8.270 nan 0.000 0.516 182 C N -0.842 118.392 119.300 -0.110 0.000 2.576 182 C HA 0.234 4.600 4.460 -0.157 0.000 0.267 182 C C 0.709 175.683 174.990 -0.026 0.000 1.364 182 C CA -0.598 58.364 59.018 -0.093 0.000 1.723 182 C CB -0.710 26.910 27.740 -0.201 0.000 1.778 182 C HN 0.367 nan 8.230 nan 0.000 0.572 183 S N 2.065 117.755 115.700 -0.017 0.000 3.682 183 S HA -0.153 4.223 4.470 -0.157 0.000 0.354 183 S C 0.080 174.679 174.600 -0.001 0.000 1.034 183 S CA 1.166 59.362 58.200 -0.006 0.000 1.084 183 S CB -1.701 61.499 63.200 0.000 0.000 0.903 183 S HN 1.013 nan 8.310 nan 0.000 0.470 184 D N -0.255 120.145 120.400 -0.000 0.000 2.427 184 D HA 0.278 4.823 4.640 -0.157 0.000 0.224 184 D C 0.395 176.690 176.300 -0.008 0.000 1.157 184 D CA 0.003 54.007 54.000 0.007 0.000 0.828 184 D CB 0.141 40.956 40.800 0.026 0.000 0.974 184 D HN 0.335 nan 8.370 nan 0.000 0.498 185 S N 0.718 116.404 115.700 -0.023 0.000 2.572 185 S HA 0.050 4.425 4.470 -0.157 0.000 0.279 185 S C 0.777 175.355 174.600 -0.036 0.000 1.341 185 S CA -0.225 57.946 58.200 -0.048 0.000 1.043 185 S CB 0.705 63.869 63.200 -0.061 0.000 0.887 185 S HN 0.304 nan 8.310 nan 0.000 0.516 186 D N 1.717 122.090 120.400 -0.045 0.000 2.325 186 D HA 0.211 4.757 4.640 -0.157 0.000 0.225 186 D C 1.223 177.508 176.300 -0.024 0.000 1.096 186 D CA 0.585 54.571 54.000 -0.023 0.000 0.844 186 D CB -0.535 40.260 40.800 -0.008 0.000 0.925 186 D HN 0.870 nan 8.370 nan 0.000 0.513 187 G N 0.065 108.841 108.800 -0.040 0.000 2.195 187 G HA2 -0.289 3.577 3.960 -0.157 0.000 0.246 187 G HA3 -0.289 3.577 3.960 -0.157 0.000 0.246 187 G C 0.775 175.651 174.900 -0.039 0.000 0.984 187 G CA 0.442 45.522 45.100 -0.033 0.000 0.633 187 G HN 0.420 nan 8.290 nan 0.000 0.525 188 L N -0.342 120.848 121.223 -0.056 0.000 2.586 188 L HA 0.605 4.851 4.340 -0.157 0.000 0.204 188 L C 1.723 178.449 176.870 -0.240 0.000 1.053 188 L CA 0.559 55.378 54.840 -0.035 0.000 0.856 188 L CB -0.069 42.043 42.059 0.088 0.000 1.192 188 L HN 0.351 nan 8.230 nan 0.000 0.484 189 A N 1.521 124.063 122.820 -0.464 0.000 2.354 189 A HA 0.470 4.695 4.320 -0.157 0.000 0.281 189 A C -2.362 174.851 177.584 -0.619 0.000 1.174 189 A CA -1.076 50.304 52.037 -1.095 0.000 0.828 189 A CB -0.421 18.066 19.000 -0.855 0.000 1.099 189 A HN -0.067 nan 8.150 nan 0.000 0.516 190 P HA 0.083 nan 4.420 nan 0.000 0.269 190 P C -1.672 175.561 177.300 -0.111 0.000 1.209 190 P CA -1.063 61.897 63.100 -0.233 0.000 0.776 190 P CB 0.414 32.039 31.700 -0.125 0.000 0.876 191 P HA -0.204 nan 4.420 nan 0.000 0.219 191 P C 0.592 177.936 177.300 0.074 0.000 1.146 191 P CA 1.695 64.806 63.100 0.018 0.000 0.808 191 P CB 0.074 31.794 31.700 0.032 0.000 0.779 192 Q N -1.569 118.299 119.800 0.113 0.000 2.432 192 Q HA 0.012 4.257 4.340 -0.157 0.000 0.205 192 Q C 0.980 177.047 176.000 0.111 0.000 0.945 192 Q CA 0.457 56.333 55.803 0.121 0.000 0.924 192 Q CB -0.918 27.887 28.738 0.111 0.000 1.016 192 Q HN 0.525 nan 8.270 nan 0.000 0.503 193 H N 0.680 119.732 119.070 -0.030 0.000 2.848 193 H HA 0.012 4.467 4.556 -0.168 0.000 0.317 193 H C 0.739 176.103 175.328 0.061 0.000 1.046 193 H CA -0.239 55.834 56.048 0.041 0.000 1.470 193 H CB 1.347 31.089 29.762 -0.033 0.000 1.483 193 H HN 0.128 nan 8.280 nan 0.000 0.548 194 L N 5.264 126.580 121.223 0.156 0.000 2.044 194 L HA 0.051 4.297 4.340 -0.157 0.000 0.205 194 L C 0.599 177.495 176.870 0.044 0.000 1.075 194 L CA 1.541 56.434 54.840 0.089 0.000 0.747 194 L CB 0.143 42.239 42.059 0.062 0.000 0.903 194 L HN 0.468 nan 8.230 nan 0.000 0.435 195 I N 0.865 121.457 120.570 0.036 0.000 2.353 195 I HA 0.287 4.362 4.170 -0.157 0.000 0.293 195 I C 0.039 176.245 176.117 0.147 0.000 0.992 195 I CA -0.343 60.903 61.300 -0.090 0.000 1.268 195 I CB 0.961 38.838 38.000 -0.206 0.000 1.387 195 I HN 0.137 nan 8.210 nan 0.000 0.478 196 R N 4.249 124.826 120.500 0.127 0.000 2.892 196 R HA 0.810 5.055 4.340 -0.157 0.000 0.265 196 R C -1.371 175.070 176.300 0.235 0.000 1.025 196 R CA -1.018 55.252 56.100 0.283 0.000 0.982 196 R CB 2.680 33.092 30.300 0.187 0.000 1.185 196 R HN 0.296 nan 8.270 nan 0.000 0.484 197 V N 1.688 121.715 119.914 0.187 0.000 2.540 197 V HA 0.231 4.257 4.120 -0.157 0.000 0.302 197 V C -0.365 175.756 176.094 0.045 0.000 1.035 197 V CA -0.707 61.616 62.300 0.037 0.000 0.873 197 V CB 1.711 33.486 31.823 -0.082 0.000 0.992 197 V HN 0.819 nan 8.190 nan 0.000 0.428 198 E N 2.885 123.097 120.200 0.021 0.000 2.212 198 E HA 0.677 4.933 4.350 -0.157 0.000 0.270 198 E C 0.670 177.258 176.600 -0.019 0.000 0.956 198 E CA -0.293 56.117 56.400 0.017 0.000 0.825 198 E CB 1.770 31.485 29.700 0.025 0.000 1.167 198 E HN 1.007 nan 8.360 nan 0.000 0.400 199 G N 1.953 110.736 108.800 -0.027 0.000 2.160 199 G HA2 -0.272 3.593 3.960 -0.157 0.000 0.251 199 G HA3 -0.272 3.593 3.960 -0.157 0.000 0.251 199 G C -0.389 174.484 174.900 -0.046 0.000 1.008 199 G CA 0.340 45.412 45.100 -0.048 0.000 0.724 199 G HN 0.597 nan 8.290 nan 0.000 0.514 200 N N -0.176 118.502 118.700 -0.037 0.000 2.549 200 N HA 0.379 5.024 4.740 -0.157 0.000 0.281 200 N C 1.311 176.801 175.510 -0.033 0.000 1.084 200 N CA -0.659 52.363 53.050 -0.047 0.000 0.862 200 N CB 1.044 39.491 38.487 -0.067 0.000 1.333 200 N HN 0.044 nan 8.380 nan 0.000 0.523 201 L N 2.187 123.391 121.223 -0.031 0.000 2.456 201 L HA 0.063 4.309 4.340 -0.157 0.000 0.224 201 L C 1.544 178.399 176.870 -0.025 0.000 1.148 201 L CA 0.756 55.583 54.840 -0.021 0.000 0.825 201 L CB 0.042 42.088 42.059 -0.022 0.000 0.937 201 L HN 0.283 nan 8.230 nan 0.000 0.450 202 R N -0.600 119.876 120.500 -0.039 0.000 2.427 202 R HA 0.151 4.397 4.340 -0.157 0.000 0.262 202 R C 0.301 176.564 176.300 -0.062 0.000 0.943 202 R CA -0.259 55.814 56.100 -0.045 0.000 1.081 202 R CB 0.551 30.822 30.300 -0.049 0.000 1.166 202 R HN 0.046 nan 8.270 nan 0.000 0.534 203 V N 1.661 121.533 119.914 -0.071 0.000 2.843 203 V HA 0.008 4.034 4.120 -0.157 0.000 0.305 203 V C -0.205 175.801 176.094 -0.147 0.000 1.065 203 V CA 0.387 62.603 62.300 -0.139 0.000 1.116 203 V CB 1.052 32.783 31.823 -0.153 0.000 0.968 203 V HN 0.258 nan 8.190 nan 0.000 0.487 204 E N 4.622 124.674 120.200 -0.247 0.000 2.272 204 E HA 0.416 4.672 4.350 -0.157 0.000 0.269 204 E C -1.952 174.445 176.600 -0.337 0.000 0.877 204 E CA -0.507 55.789 56.400 -0.174 0.000 0.755 204 E CB 2.282 31.928 29.700 -0.090 0.000 1.192 204 E HN 0.712 nan 8.360 nan 0.000 0.422 205 Y N 1.536 121.775 120.300 -0.102 0.000 2.341 205 Y HA 0.443 4.894 4.550 -0.165 0.000 0.337 205 Y C -0.432 175.432 175.900 -0.060 0.000 1.014 205 Y CA -0.920 57.077 58.100 -0.172 0.000 1.111 205 Y CB 1.315 39.488 38.460 -0.479 0.000 1.194 205 Y HN 0.351 nan 8.280 nan 0.000 0.462 206 L N 3.840 125.182 121.223 0.199 0.000 2.362 206 L HA 0.528 4.773 4.340 -0.157 0.000 0.275 206 L C -1.223 175.805 176.870 0.264 0.000 0.998 206 L CA -0.406 54.541 54.840 0.179 0.000 0.820 206 L CB 1.611 43.729 42.059 0.098 0.000 1.270 206 L HN 0.555 nan 8.230 nan 0.000 0.415 207 D N 3.572 124.082 120.400 0.183 0.000 2.472 207 D HA 0.121 4.666 4.640 -0.157 0.000 0.234 207 D C -0.922 175.460 176.300 0.138 0.000 1.088 207 D CA -0.244 53.864 54.000 0.180 0.000 0.882 207 D CB 0.754 41.642 40.800 0.147 0.000 1.037 207 D HN 0.577 nan 8.370 nan 0.000 0.520 208 D N 2.414 122.887 120.400 0.122 0.000 2.451 208 D HA -0.046 4.500 4.640 -0.157 0.000 0.254 208 D C 1.136 177.433 176.300 -0.004 0.000 1.204 208 D CA 0.212 54.229 54.000 0.029 0.000 0.896 208 D CB 0.784 41.571 40.800 -0.023 0.000 1.136 208 D HN 0.371 nan 8.370 nan 0.000 0.499 209 R N 3.091 123.571 120.500 -0.033 0.000 2.323 209 R HA -0.038 4.207 4.340 -0.157 0.000 0.198 209 R C 0.633 176.776 176.300 -0.262 0.000 0.988 209 R CA 0.444 56.522 56.100 -0.038 0.000 1.041 209 R CB 0.239 30.541 30.300 0.004 0.000 0.926 209 R HN 0.415 nan 8.270 nan 0.000 0.476 210 N N -1.203 117.271 118.700 -0.376 0.000 2.571 210 N HA -0.073 4.572 4.740 -0.157 0.000 0.195 210 N C 1.538 176.564 175.510 -0.807 0.000 1.040 210 N CA 1.232 53.986 53.050 -0.493 0.000 0.890 210 N CB 0.192 38.526 38.487 -0.255 0.000 1.233 210 N HN 0.078 nan 8.380 nan 0.000 0.435 211 T N -2.647 111.569 114.554 -0.564 0.000 3.037 211 T HA 0.146 4.402 4.350 -0.157 0.000 0.251 211 T C 0.069 174.566 174.700 -0.338 0.000 1.079 211 T CA -0.006 61.834 62.100 -0.433 0.000 1.067 211 T CB -0.243 68.517 68.868 -0.180 0.000 0.948 211 T HN 0.113 nan 8.240 nan 0.000 0.496 212 F N 0.170 120.093 119.950 -0.046 0.000 2.914 212 F HA -0.156 4.274 4.527 -0.161 0.000 0.304 212 F C 0.539 176.323 175.800 -0.028 0.000 0.712 212 F CA -0.235 57.745 58.000 -0.033 0.000 1.211 212 F CB -2.058 36.906 39.000 -0.059 0.000 1.515 212 F HN 0.241 nan 8.300 nan 0.000 0.350 213 R N 0.772 121.321 120.500 0.081 0.000 2.490 213 R HA 0.396 4.642 4.340 -0.157 0.000 0.278 213 R C 0.275 176.651 176.300 0.126 0.000 1.069 213 R CA -0.274 55.831 56.100 0.009 0.000 1.080 213 R CB 0.410 30.698 30.300 -0.019 0.000 1.030 213 R HN 0.448 nan 8.270 nan 0.000 0.491 214 H N -0.220 118.799 119.070 -0.084 0.000 2.472 214 H HA 0.364 4.820 4.556 -0.166 0.000 0.335 214 H C 0.082 175.412 175.328 0.003 0.000 1.136 214 H CA -0.594 55.379 56.048 -0.125 0.000 1.264 214 H CB 1.673 31.171 29.762 -0.439 0.000 1.486 214 H HN 0.684 nan 8.280 nan 0.000 0.517 215 S N 1.305 117.173 115.700 0.280 0.000 2.567 215 S HA 0.388 4.764 4.470 -0.157 0.000 0.270 215 S C -1.544 173.162 174.600 0.177 0.000 1.152 215 S CA -0.941 57.368 58.200 0.181 0.000 0.835 215 S CB 1.742 64.993 63.200 0.085 0.000 1.115 215 S HN 0.421 nan 8.310 nan 0.000 0.459 216 V N 1.766 121.711 119.914 0.052 0.000 2.540 216 V HA 0.854 4.880 4.120 -0.157 0.000 0.302 216 V C -1.300 174.732 176.094 -0.103 0.000 1.035 216 V CA -0.406 61.794 62.300 -0.166 0.000 0.873 216 V CB 1.429 33.120 31.823 -0.220 0.000 0.992 216 V HN 1.018 nan 8.190 nan 0.000 0.428 217 V N 6.564 126.373 119.914 -0.174 0.000 2.735 217 V HA 0.781 4.806 4.120 -0.157 0.000 0.310 217 V C -0.367 175.660 176.094 -0.111 0.000 1.061 217 V CA -0.352 61.896 62.300 -0.087 0.000 0.913 217 V CB 2.010 33.798 31.823 -0.059 0.000 1.005 217 V HN 1.026 nan 8.190 nan 0.000 0.428 218 V N 1.817 121.695 119.914 -0.061 0.000 3.078 218 V HA 0.776 4.802 4.120 -0.157 0.000 0.311 218 V C -3.016 173.055 176.094 -0.038 0.000 1.138 218 V CA -2.899 59.359 62.300 -0.069 0.000 1.007 218 V CB 2.138 33.909 31.823 -0.087 0.000 1.045 218 V HN 0.666 nan 8.190 nan 0.000 0.432 219 P HA 0.197 nan 4.420 nan 0.000 0.271 219 P C -1.311 175.981 177.300 -0.014 0.000 1.218 219 P CA 0.159 63.244 63.100 -0.024 0.000 0.780 219 P CB 0.079 31.753 31.700 -0.043 0.000 0.901 220 Y N 2.041 122.292 120.300 -0.082 0.000 2.402 220 Y HA 0.158 4.609 4.550 -0.165 0.000 0.333 220 Y C 0.352 176.202 175.900 -0.084 0.000 1.076 220 Y CA -0.073 57.976 58.100 -0.085 0.000 1.299 220 Y CB 0.475 38.870 38.460 -0.108 0.000 1.197 220 Y HN 0.340 nan 8.280 nan 0.000 0.517 221 E N 8.798 128.500 120.200 -0.830 0.000 2.114 221 E HA 0.358 4.613 4.350 -0.157 0.000 0.266 221 E C -2.618 173.454 176.600 -0.879 0.000 0.896 221 E CA -2.666 53.361 56.400 -0.623 0.000 0.750 221 E CB 0.948 30.429 29.700 -0.365 0.000 1.121 221 E HN 0.492 nan 8.360 nan 0.000 0.413 222 P HA 0.052 nan 4.420 nan 0.000 0.267 222 P C -2.514 174.636 177.300 -0.249 0.000 1.200 222 P CA -0.796 62.126 63.100 -0.297 0.000 0.772 222 P CB 0.033 31.704 31.700 -0.049 0.000 0.855 223 P HA -0.017 nan 4.420 nan 0.000 0.266 223 P C 0.020 177.244 177.300 -0.126 0.000 1.193 223 P CA 0.390 63.387 63.100 -0.172 0.000 0.770 223 P CB 0.326 31.929 31.700 -0.162 0.000 0.836 224 E N 0.783 120.911 120.200 -0.120 0.000 2.422 224 E HA 0.047 4.302 4.350 -0.157 0.000 0.260 224 E C -0.093 176.465 176.600 -0.070 0.000 1.108 224 E CA -0.247 56.100 56.400 -0.089 0.000 0.943 224 E CB 0.331 29.982 29.700 -0.081 0.000 0.961 224 E HN 0.140 nan 8.360 nan 0.000 0.443 225 V N 1.760 121.643 119.914 -0.053 0.000 2.493 225 V HA 0.200 4.226 4.120 -0.157 0.000 0.292 225 V C 1.508 177.579 176.094 -0.038 0.000 1.016 225 V CA 1.591 63.868 62.300 -0.039 0.000 1.097 225 V CB 0.018 31.823 31.823 -0.030 0.000 0.947 225 V HN 0.997 nan 8.190 nan 0.000 0.479 226 G N 3.975 112.754 108.800 -0.034 0.000 2.279 226 G HA2 -0.223 3.643 3.960 -0.157 0.000 0.223 226 G HA3 -0.223 3.643 3.960 -0.157 0.000 0.223 226 G C 0.394 175.271 174.900 -0.040 0.000 1.015 226 G CA 0.105 45.188 45.100 -0.029 0.000 0.621 226 G HN 0.725 nan 8.290 nan 0.000 0.506 227 S N 0.884 116.545 115.700 -0.064 0.000 2.610 227 S HA 0.522 4.897 4.470 -0.157 0.000 0.273 227 S C 0.408 174.930 174.600 -0.129 0.000 1.274 227 S CA -0.171 57.970 58.200 -0.098 0.000 1.023 227 S CB 1.460 64.585 63.200 -0.125 0.000 0.962 227 S HN 0.276 nan 8.310 nan 0.000 0.523 228 D N 0.208 120.492 120.400 -0.193 0.000 2.379 228 D HA 0.186 4.731 4.640 -0.157 0.000 0.208 228 D C 0.527 176.457 176.300 -0.617 0.000 1.065 228 D CA 0.387 54.228 54.000 -0.264 0.000 0.848 228 D CB 0.230 40.959 40.800 -0.118 0.000 0.949 228 D HN 0.624 nan 8.370 nan 0.000 0.509 229 C N -2.280 116.635 119.300 -0.643 0.000 3.295 229 C HA 0.723 5.088 4.460 -0.157 0.000 0.341 229 C C -0.493 174.225 174.990 -0.454 0.000 1.418 229 C CA -0.765 57.785 59.018 -0.780 0.000 1.240 229 C CB 1.550 28.321 27.740 -1.616 0.000 1.562 229 C HN 0.004 nan 8.230 nan 0.000 0.457 230 T N 0.309 114.637 114.554 -0.377 0.000 2.908 230 T HA 0.805 5.060 4.350 -0.157 0.000 0.290 230 T C -0.704 173.854 174.700 -0.238 0.000 1.034 230 T CA 0.121 62.055 62.100 -0.277 0.000 1.010 230 T CB 1.630 70.310 68.868 -0.314 0.000 1.068 230 T HN 0.994 nan 8.240 nan 0.000 0.481 231 T N 4.085 118.519 114.554 -0.199 0.000 2.841 231 T HA 0.623 4.879 4.350 -0.157 0.000 0.283 231 T C -0.515 174.035 174.700 -0.249 0.000 1.000 231 T CA -0.479 61.483 62.100 -0.229 0.000 0.977 231 T CB 0.803 69.528 68.868 -0.239 0.000 0.979 231 T HN 0.511 nan 8.240 nan 0.000 0.446 232 I N 2.356 122.727 120.570 -0.331 0.000 2.441 232 I HA 0.362 4.437 4.170 -0.157 0.000 0.295 232 I C -0.526 175.237 176.117 -0.591 0.000 0.994 232 I CA -0.902 60.159 61.300 -0.399 0.000 1.144 232 I CB 1.419 39.126 38.000 -0.488 0.000 1.314 232 I HN 0.646 nan 8.210 nan 0.000 0.445 233 H N 5.121 123.985 119.070 -0.342 0.000 2.581 233 H HA 0.403 4.869 4.556 -0.150 0.000 0.308 233 H C -1.178 174.011 175.328 -0.232 0.000 1.040 233 H CA -0.254 55.675 56.048 -0.198 0.000 1.231 233 H CB 0.532 30.242 29.762 -0.087 0.000 1.396 233 H HN 0.293 nan 8.280 nan 0.000 0.467 234 Y N 1.310 121.679 120.300 0.116 0.000 2.403 234 Y HA 0.322 5.088 4.550 0.360 0.000 0.323 234 Y C 0.462 176.399 175.900 0.062 0.000 1.226 234 Y CA -0.624 57.505 58.100 0.049 0.000 1.235 234 Y CB 1.105 39.573 38.460 0.013 0.000 1.248 234 Y HN 0.587 nan 8.280 nan 0.000 0.489 235 N N 0.378 119.158 118.700 0.134 0.000 2.295 235 N HA 0.317 4.963 4.740 -0.157 0.000 0.293 235 N C -2.075 173.389 175.510 -0.077 0.000 1.040 235 N CA -0.787 52.327 53.050 0.107 0.000 0.840 235 N CB 1.569 40.117 38.487 0.101 0.000 1.468 235 N HN 0.417 nan 8.380 nan 0.000 0.478 236 Y N 1.837 122.211 120.300 0.125 0.000 2.331 236 Y HA 0.272 4.553 4.550 -0.447 0.000 0.338 236 Y C 0.746 176.661 175.900 0.024 0.000 0.976 236 Y CA -0.736 57.409 58.100 0.075 0.000 1.137 236 Y CB 1.153 39.653 38.460 0.067 0.000 1.172 236 Y HN 0.453 nan 8.280 nan 0.000 0.478 237 M N 2.091 121.733 119.600 0.070 0.000 2.505 237 M HA 0.184 4.570 4.480 -0.157 0.000 0.230 237 M C -0.611 175.555 176.300 -0.223 0.000 1.153 237 M CA 0.182 55.448 55.300 -0.057 0.000 0.997 237 M CB -0.905 31.668 32.600 -0.045 0.000 1.606 237 M HN 0.513 nan 8.290 nan 0.000 0.481 238 C N 0.195 119.448 119.300 -0.078 0.000 3.086 238 C HA 0.508 4.873 4.460 -0.157 0.000 0.311 238 C C 0.029 175.053 174.990 0.056 0.000 1.260 238 C CA -1.238 57.747 59.018 -0.057 0.000 1.426 238 C CB 2.252 30.041 27.740 0.082 0.000 1.826 238 C HN 0.354 nan 8.230 nan 0.000 0.474 239 N N 0.806 119.567 118.700 0.101 0.000 2.515 239 N HA 0.227 4.873 4.740 -0.157 0.000 0.279 239 N C 0.959 176.518 175.510 0.083 0.000 1.164 239 N CA -0.022 53.084 53.050 0.093 0.000 0.982 239 N CB 1.571 40.125 38.487 0.110 0.000 1.170 239 N HN 0.661 nan 8.380 nan 0.000 0.474 240 S N 0.204 115.934 115.700 0.049 0.000 2.407 240 S HA -0.188 4.188 4.470 -0.157 0.000 0.235 240 S C 1.691 176.327 174.600 0.060 0.000 1.036 240 S CA 1.736 59.959 58.200 0.040 0.000 1.013 240 S CB -0.118 63.086 63.200 0.006 0.000 0.820 240 S HN 0.778 nan 8.310 nan 0.000 0.476 241 S N 0.269 116.008 115.700 0.065 0.000 2.269 241 S HA 0.045 4.421 4.470 -0.157 0.000 0.167 241 S C 0.922 175.571 174.600 0.082 0.000 1.319 241 S CA 0.098 58.336 58.200 0.063 0.000 2.086 241 S CB -1.016 62.220 63.200 0.061 0.000 0.582 241 S HN 0.511 nan 8.310 nan 0.000 0.360 242 C N 2.002 121.361 119.300 0.098 0.000 1.452 242 C HA -0.053 4.312 4.460 -0.157 0.000 0.211 242 C C -0.019 175.024 174.990 0.088 0.000 0.721 242 C CA -0.389 58.703 59.018 0.124 0.000 3.353 242 C CB -1.805 26.049 27.740 0.192 0.000 1.909 242 C HN 0.629 nan 8.230 nan 0.000 0.242 243 M N 3.887 123.525 119.600 0.063 0.000 2.162 243 M HA 0.413 4.798 4.480 -0.157 0.000 0.356 243 M C 1.394 177.726 176.300 0.054 0.000 1.303 243 M CA 1.191 56.516 55.300 0.042 0.000 1.116 243 M CB 0.411 33.023 32.600 0.021 0.000 1.632 243 M HN 1.248 nan 8.290 nan 0.000 0.469 244 G N 2.456 111.285 108.800 0.049 0.000 2.259 244 G HA2 -0.166 3.700 3.960 -0.157 0.000 0.217 244 G HA3 -0.166 3.700 3.960 -0.157 0.000 0.217 244 G C 0.418 175.371 174.900 0.089 0.000 1.001 244 G CA 0.034 45.169 45.100 0.059 0.000 0.627 244 G HN 0.941 nan 8.290 nan 0.000 0.501 245 G N -0.259 108.605 108.800 0.106 0.000 3.345 245 G HA2 0.506 4.372 3.960 -0.157 0.000 0.202 245 G HA3 0.506 4.372 3.960 -0.157 0.000 0.202 245 G C 1.397 176.383 174.900 0.144 0.000 1.740 245 G CA 0.461 45.642 45.100 0.135 0.000 0.806 245 G HN 0.251 nan 8.290 nan 0.000 0.718 246 M N 0.322 120.026 119.600 0.172 0.000 2.446 246 M HA 0.007 4.393 4.480 -0.157 0.000 0.263 246 M C 0.971 177.319 176.300 0.079 0.000 1.066 246 M CA 0.710 56.152 55.300 0.236 0.000 1.087 246 M CB -0.433 32.290 32.600 0.206 0.000 1.406 246 M HN 0.463 nan 8.290 nan 0.000 0.459 247 N N 1.803 120.534 118.700 0.051 0.000 2.699 247 N HA -0.231 4.415 4.740 -0.157 0.000 0.256 247 N C -0.335 175.168 175.510 -0.011 0.000 0.993 247 N CA 0.986 54.039 53.050 0.005 0.000 0.759 247 N CB -0.497 37.964 38.487 -0.044 0.000 0.906 247 N HN 0.483 nan 8.380 nan 0.000 0.541 248 R N -3.375 117.139 120.500 0.024 0.000 3.922 248 R HA -0.263 3.983 4.340 -0.157 0.000 0.447 248 R C -0.368 175.941 176.300 0.016 0.000 1.035 248 R CA 1.522 57.634 56.100 0.021 0.000 1.289 248 R CB -1.284 29.023 30.300 0.013 0.000 1.906 248 R HN 0.480 nan 8.270 nan 0.000 0.540 249 R N 2.103 122.607 120.500 0.007 0.000 2.390 249 R HA 0.241 4.486 4.340 -0.157 0.000 0.291 249 R C -2.035 174.333 176.300 0.113 0.000 1.070 249 R CA -1.593 54.518 56.100 0.017 0.000 1.014 249 R CB 0.472 30.673 30.300 -0.164 0.000 1.007 249 R HN -0.043 nan 8.270 nan 0.000 0.466 250 P HA 0.088 nan 4.420 nan 0.000 0.271 250 P C -0.570 176.788 177.300 0.097 0.000 1.218 250 P CA 0.087 63.222 63.100 0.058 0.000 0.780 250 P CB 0.721 32.439 31.700 0.029 0.000 0.901 251 I N -0.920 119.641 120.570 -0.014 0.000 3.042 251 I HA 0.625 4.701 4.170 -0.157 0.000 0.310 251 I C -1.141 174.895 176.117 -0.135 0.000 1.117 251 I CA -1.683 59.566 61.300 -0.084 0.000 1.003 251 I CB 2.131 40.026 38.000 -0.175 0.000 1.228 251 I HN 0.096 nan 8.210 nan 0.000 0.443 252 L N 1.748 122.873 121.223 -0.163 0.000 2.362 252 L HA 0.580 4.826 4.340 -0.157 0.000 0.271 252 L C -0.535 176.167 176.870 -0.280 0.000 1.002 252 L CA -0.576 54.140 54.840 -0.207 0.000 0.818 252 L CB 2.295 44.275 42.059 -0.131 0.000 1.298 252 L HN 0.644 nan 8.230 nan 0.000 0.420 253 T N 3.464 117.725 114.554 -0.489 0.000 2.771 253 T HA 0.591 4.846 4.350 -0.157 0.000 0.281 253 T C -0.169 174.276 174.700 -0.426 0.000 0.982 253 T CA -0.214 61.581 62.100 -0.508 0.000 0.978 253 T CB 0.886 69.286 68.868 -0.780 0.000 0.930 253 T HN 0.257 nan 8.240 nan 0.000 0.447 254 I N 4.577 125.025 120.570 -0.203 0.000 2.339 254 I HA 0.387 4.463 4.170 -0.157 0.000 0.290 254 I C -0.442 175.681 176.117 0.010 0.000 0.994 254 I CA -0.876 60.385 61.300 -0.064 0.000 1.191 254 I CB 1.191 39.171 38.000 -0.032 0.000 1.343 254 I HN 0.331 nan 8.210 nan 0.000 0.458 255 I N 5.723 126.373 120.570 0.134 0.000 2.339 255 I HA 0.320 4.396 4.170 -0.157 0.000 0.290 255 I C 0.311 176.581 176.117 0.254 0.000 0.994 255 I CA -0.319 61.114 61.300 0.223 0.000 1.191 255 I CB 1.469 39.697 38.000 0.381 0.000 1.343 255 I HN 0.542 nan 8.210 nan 0.000 0.458 256 T N 4.180 118.810 114.554 0.127 0.000 2.824 256 T HA 0.600 4.856 4.350 -0.157 0.000 0.282 256 T C -0.604 173.995 174.700 -0.169 0.000 0.993 256 T CA -0.762 61.349 62.100 0.018 0.000 0.967 256 T CB 2.115 70.993 68.868 0.017 0.000 0.960 256 T HN 0.270 nan 8.240 nan 0.000 0.441 257 L N 2.900 123.837 121.223 -0.477 0.000 2.265 257 L HA 0.539 4.784 4.340 -0.157 0.000 0.288 257 L C -0.259 176.447 176.870 -0.273 0.000 1.058 257 L CA 0.212 54.703 54.840 -0.582 0.000 0.809 257 L CB 0.253 41.624 42.059 -1.147 0.000 1.179 257 L HN 0.819 nan 8.230 nan 0.000 0.429 258 E N 2.239 122.333 120.200 -0.177 0.000 2.369 258 E HA 0.409 4.665 4.350 -0.157 0.000 0.270 258 E C -1.394 175.155 176.600 -0.085 0.000 0.909 258 E CA -0.960 55.384 56.400 -0.093 0.000 0.775 258 E CB 1.550 31.216 29.700 -0.057 0.000 1.270 258 E HN 0.634 nan 8.360 nan 0.000 0.445 259 D N -0.255 120.116 120.400 -0.047 0.000 2.478 259 D HA 0.021 4.567 4.640 -0.157 0.000 0.269 259 D C 0.957 177.238 176.300 -0.032 0.000 1.232 259 D CA -0.484 53.491 54.000 -0.042 0.000 1.059 259 D CB 0.417 41.211 40.800 -0.011 0.000 1.104 259 D HN 0.348 nan 8.370 nan 0.000 0.566 260 S N -1.069 114.615 115.700 -0.026 0.000 2.442 260 S HA -0.143 4.232 4.470 -0.157 0.000 0.236 260 S C 1.624 176.214 174.600 -0.016 0.000 1.007 260 S CA 0.802 58.990 58.200 -0.020 0.000 0.965 260 S CB -0.584 62.606 63.200 -0.017 0.000 0.773 260 S HN 0.373 nan 8.310 nan 0.000 0.504 261 S N 0.441 116.133 115.700 -0.012 0.000 2.593 261 S HA 0.422 4.798 4.470 -0.157 0.000 0.217 261 S C 1.464 176.057 174.600 -0.012 0.000 0.966 261 S CA 0.429 58.623 58.200 -0.010 0.000 0.914 261 S CB -0.123 63.075 63.200 -0.005 0.000 0.776 261 S HN 1.043 nan 8.310 nan 0.000 0.523 262 G N 1.989 110.779 108.800 -0.016 0.000 2.157 262 G HA2 -0.216 3.650 3.960 -0.157 0.000 0.248 262 G HA3 -0.216 3.650 3.960 -0.157 0.000 0.248 262 G C -0.156 174.735 174.900 -0.015 0.000 0.979 262 G CA -0.390 44.700 45.100 -0.018 0.000 0.650 262 G HN 0.453 nan 8.290 nan 0.000 0.529 263 N N -0.001 118.694 118.700 -0.008 0.000 2.503 263 N HA 0.410 5.056 4.740 -0.157 0.000 0.267 263 N C 0.192 175.706 175.510 0.007 0.000 1.214 263 N CA -0.378 52.672 53.050 -0.000 0.000 0.959 263 N CB 1.525 40.020 38.487 0.012 0.000 1.142 263 N HN 0.322 nan 8.380 nan 0.000 0.455 264 L N 2.069 123.301 121.223 0.015 0.000 2.360 264 L HA 0.155 4.401 4.340 -0.157 0.000 0.276 264 L C 0.618 177.567 176.870 0.131 0.000 1.121 264 L CA 0.390 55.257 54.840 0.044 0.000 0.845 264 L CB 0.181 42.250 42.059 0.017 0.000 1.143 264 L HN 0.542 nan 8.230 nan 0.000 0.452 265 L N 4.506 125.795 121.223 0.110 0.000 2.577 265 L HA 0.525 4.770 4.340 -0.157 0.000 0.225 265 L C 0.887 177.838 176.870 0.134 0.000 1.053 265 L CA 0.304 55.233 54.840 0.149 0.000 0.866 265 L CB 0.096 42.198 42.059 0.071 0.000 1.132 265 L HN 0.789 nan 8.230 nan 0.000 0.486 266 G N 0.066 108.918 108.800 0.086 0.000 2.632 266 G HA2 0.577 4.443 3.960 -0.157 0.000 0.292 266 G HA3 0.577 4.443 3.960 -0.157 0.000 0.292 266 G C -1.913 173.147 174.900 0.266 0.000 1.465 266 G CA -0.494 44.708 45.100 0.170 0.000 0.824 266 G HN -0.081 nan 8.290 nan 0.000 0.509 267 R N 0.377 121.171 120.500 0.490 0.000 2.604 267 R HA 0.595 4.841 4.340 -0.157 0.000 0.270 267 R C -1.698 174.838 176.300 0.394 0.000 1.052 267 R CA -0.786 55.565 56.100 0.417 0.000 0.902 267 R CB 1.766 32.231 30.300 0.275 0.000 1.233 267 R HN 0.579 nan 8.270 nan 0.000 0.455 268 N N 0.503 119.414 118.700 0.352 0.000 2.484 268 N HA 0.364 5.010 4.740 -0.157 0.000 0.269 268 N C -1.847 173.815 175.510 0.254 0.000 1.237 268 N CA -0.534 52.665 53.050 0.249 0.000 0.838 268 N CB 2.397 40.973 38.487 0.149 0.000 1.593 268 N HN 0.722 nan 8.380 nan 0.000 0.485 269 S N -0.292 115.556 115.700 0.247 0.000 2.607 269 S HA 0.888 5.264 4.470 -0.157 0.000 0.273 269 S C -1.332 173.468 174.600 0.334 0.000 1.148 269 S CA -0.818 57.496 58.200 0.189 0.000 0.833 269 S CB 1.767 65.001 63.200 0.058 0.000 1.130 269 S HN 0.471 nan 8.310 nan 0.000 0.470 270 F N -1.447 118.574 119.950 0.119 0.000 2.665 270 F HA 0.725 5.160 4.527 -0.154 0.000 0.308 270 F C -0.686 175.130 175.800 0.027 0.000 1.112 270 F CA -1.015 57.048 58.000 0.106 0.000 0.972 270 F CB 0.987 40.096 39.000 0.182 0.000 1.295 270 F HN 0.808 nan 8.300 nan 0.000 0.440 271 E N 1.411 121.660 120.200 0.082 0.000 2.373 271 E HA 0.611 4.866 4.350 -0.157 0.000 0.263 271 E C -1.501 175.050 176.600 -0.081 0.000 1.073 271 E CA -0.619 55.737 56.400 -0.072 0.000 0.894 271 E CB 1.521 31.174 29.700 -0.078 0.000 1.008 271 E HN 0.617 nan 8.360 nan 0.000 0.420 272 V N 4.070 123.858 119.914 -0.209 0.000 2.638 272 V HA 0.407 4.433 4.120 -0.157 0.000 0.306 272 V C -0.470 175.421 176.094 -0.338 0.000 1.052 272 V CA -0.775 61.354 62.300 -0.286 0.000 0.885 272 V CB 1.777 33.342 31.823 -0.429 0.000 0.999 272 V HN 0.666 nan 8.190 nan 0.000 0.424 273 R N 3.398 123.645 120.500 -0.421 0.000 2.388 273 R HA 0.675 4.921 4.340 -0.157 0.000 0.314 273 R C -1.734 174.450 176.300 -0.193 0.000 0.959 273 R CA -0.384 55.527 56.100 -0.316 0.000 0.851 273 R CB 1.756 31.804 30.300 -0.420 0.000 1.168 273 R HN 0.555 nan 8.270 nan 0.000 0.472 274 V N 5.651 125.492 119.914 -0.122 0.000 2.385 274 V HA 0.334 4.360 4.120 -0.157 0.000 0.269 274 V C 0.417 176.528 176.094 0.027 0.000 1.043 274 V CA -0.431 61.844 62.300 -0.042 0.000 0.906 274 V CB 0.246 32.058 31.823 -0.017 0.000 0.995 274 V HN 0.978 nan 8.190 nan 0.000 0.467 275 C N 2.711 122.051 119.300 0.067 0.000 3.335 275 C HA 0.911 5.276 4.460 -0.157 0.000 0.356 275 C C 1.445 176.489 174.990 0.091 0.000 1.570 275 C CA -0.093 58.976 59.018 0.084 0.000 1.271 275 C CB 1.349 29.151 27.740 0.105 0.000 1.873 275 C HN 0.789 nan 8.230 nan 0.000 0.439 276 A N -0.853 122.016 122.820 0.082 0.000 1.930 276 A HA 0.216 4.441 4.320 -0.157 0.000 0.215 276 A C 0.965 178.592 177.584 0.072 0.000 1.176 276 A CA 1.420 53.502 52.037 0.074 0.000 0.632 276 A CB -0.650 18.387 19.000 0.062 0.000 0.819 276 A HN 1.063 nan 8.150 nan 0.000 0.445 277 C N -0.241 119.102 119.300 0.071 0.000 3.003 277 C HA 0.402 4.768 4.460 -0.157 0.000 0.241 277 C C -1.722 173.305 174.990 0.061 0.000 1.224 277 C CA -0.936 58.116 59.018 0.056 0.000 1.560 277 C CB 0.235 27.996 27.740 0.035 0.000 1.768 277 C HN 0.356 nan 8.230 nan 0.000 0.440 278 P HA -0.131 nan 4.420 nan 0.000 0.216 278 P C 1.790 179.059 177.300 -0.052 0.000 1.153 278 P CA 1.981 65.155 63.100 0.123 0.000 0.858 278 P CB 0.201 32.005 31.700 0.173 0.000 0.789 279 G N -0.109 108.668 108.800 -0.038 0.000 2.433 279 G HA2 -0.279 3.587 3.960 -0.157 0.000 0.216 279 G HA3 -0.279 3.587 3.960 -0.157 0.000 0.216 279 G C 1.862 176.672 174.900 -0.149 0.000 1.186 279 G CA 0.488 45.530 45.100 -0.098 0.000 0.779 279 G HN 0.120 nan 8.290 nan 0.000 0.543 280 R N 0.886 121.333 120.500 -0.089 0.000 2.073 280 R HA -0.083 4.162 4.340 -0.157 0.000 0.234 280 R C 2.168 178.390 176.300 -0.130 0.000 1.134 280 R CA 1.792 57.841 56.100 -0.085 0.000 0.952 280 R CB -0.816 29.463 30.300 -0.036 0.000 0.850 280 R HN 0.244 nan 8.270 nan 0.000 0.433 281 D N 0.210 120.535 120.400 -0.126 0.000 2.117 281 D HA -0.188 4.358 4.640 -0.157 0.000 0.197 281 D C 1.863 177.902 176.300 -0.436 0.000 0.987 281 D CA 1.187 55.111 54.000 -0.126 0.000 0.829 281 D CB -0.200 40.658 40.800 0.097 0.000 0.961 281 D HN 0.388 nan 8.370 nan 0.000 0.460 282 Q N 0.382 119.618 119.800 -0.939 0.000 2.046 282 Q HA -0.142 4.103 4.340 -0.157 0.000 0.200 282 Q C 2.241 177.922 176.000 -0.531 0.000 0.975 282 Q CA 1.109 56.144 55.803 -1.279 0.000 0.836 282 Q CB 0.091 28.050 28.738 -1.298 0.000 0.896 282 Q HN 0.088 nan 8.270 nan 0.000 0.428 283 R N -0.185 120.103 120.500 -0.353 0.000 2.096 283 R HA -0.131 4.115 4.340 -0.157 0.000 0.235 283 R C 2.215 178.423 176.300 -0.152 0.000 1.127 283 R CA 1.975 57.951 56.100 -0.207 0.000 0.968 283 R CB -0.241 29.971 30.300 -0.147 0.000 0.861 283 R HN 0.503 nan 8.270 nan 0.000 0.440 284 T N -2.636 111.832 114.554 -0.143 0.000 2.937 284 T HA 0.020 4.275 4.350 -0.157 0.000 0.260 284 T C 1.588 176.249 174.700 -0.065 0.000 1.051 284 T CA 0.840 62.890 62.100 -0.083 0.000 1.141 284 T CB -0.052 68.783 68.868 -0.055 0.000 0.879 284 T HN 0.317 nan 8.240 nan 0.000 0.459 285 E N 1.122 121.275 120.200 -0.077 0.000 2.208 285 E HA -0.077 4.179 4.350 -0.157 0.000 0.193 285 E C 2.282 178.864 176.600 -0.030 0.000 0.988 285 E CA 0.905 57.300 56.400 -0.009 0.000 0.828 285 E CB -0.004 29.760 29.700 0.106 0.000 0.763 285 E HN 0.689 nan 8.360 nan 0.000 0.478 286 E N 0.424 120.572 120.200 -0.086 0.000 2.152 286 E HA -0.180 4.075 4.350 -0.157 0.000 0.192 286 E C 1.886 178.451 176.600 -0.059 0.000 0.983 286 E CA 0.686 57.039 56.400 -0.079 0.000 0.818 286 E CB 0.110 29.738 29.700 -0.119 0.000 0.758 286 E HN 0.095 nan 8.360 nan 0.000 0.467 287 E N 1.433 121.598 120.200 -0.059 0.000 2.072 287 E HA -0.151 4.104 4.350 -0.157 0.000 0.191 287 E C 1.660 178.243 176.600 -0.028 0.000 0.985 287 E CA 1.178 57.553 56.400 -0.043 0.000 0.801 287 E CB -0.014 29.660 29.700 -0.042 0.000 0.750 287 E HN 0.107 nan 8.360 nan 0.000 0.452 288 N N 0.336 119.022 118.700 -0.023 0.000 2.166 288 N HA -0.151 4.494 4.740 -0.157 0.000 0.186 288 N C 1.760 177.265 175.510 -0.009 0.000 1.019 288 N CA 1.131 54.174 53.050 -0.011 0.000 0.856 288 N CB -0.364 38.123 38.487 -0.000 0.000 0.993 288 N HN 0.246 nan 8.380 nan 0.000 0.426 289 L N 1.609 122.824 121.223 -0.013 0.000 2.109 289 L HA 0.002 4.247 4.340 -0.157 0.000 0.207 289 L C 2.339 179.200 176.870 -0.016 0.000 1.086 289 L CA 1.434 56.267 54.840 -0.013 0.000 0.760 289 L CB -0.470 41.579 42.059 -0.017 0.000 0.910 289 L HN -0.008 nan 8.230 nan 0.000 0.437 290 R N -0.216 120.271 120.500 -0.022 0.000 2.120 290 R HA -0.141 4.104 4.340 -0.157 0.000 0.234 290 R C 1.632 177.923 176.300 -0.016 0.000 1.123 290 R CA 1.533 57.620 56.100 -0.021 0.000 0.975 290 R CB -0.042 30.242 30.300 -0.026 0.000 0.866 290 R HN 0.363 nan 8.270 nan 0.000 0.446 291 K N 0.226 120.618 120.400 -0.014 0.000 2.417 291 K HA 0.038 4.263 4.320 -0.157 0.000 0.196 291 K C 0.458 177.053 176.600 -0.007 0.000 1.023 291 K CA -0.126 56.155 56.287 -0.010 0.000 1.122 291 K CB 0.480 32.974 32.500 -0.010 0.000 0.850 291 K HN 0.071 nan 8.250 nan 0.000 0.521 292 K N 0.000 120.396 120.400 -0.007 0.000 2.780 292 K HA 0.000 4.226 4.320 -0.157 0.000 0.191 292 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 292 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 292 K HN 0.000 nan 8.250 nan 0.000 0.543