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 2x0w_1_B DATA FIRST_RESID 97 DATA SEQUENCE VPSQKTYQGS YGFRLGFLHS GTAKSVTCTY SPALNKLFCQ LAKTCPVQLW DATA SEQUENCE VDSTPPPGTR VRAMAIYKQS QHMTEVVRRC PHHERCSDSD GLAPPQHLIR DATA SEQUENCE VEGNLRAEYL DDRNTFRHSV VVPCEPPEVG SDCTTIHYNY MCYSSCMGGM DATA SEQUENCE NRRPILTIIT LEDSSGNLLG RDSFEVRVCA CPGRDRRTEE ENLR 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 97 V HA 0.000 nan 4.120 nan 0.000 0.244 97 V C 0.000 176.091 176.094 -0.005 0.000 1.182 97 V CA 0.000 62.303 62.300 0.004 0.000 1.235 97 V CB 0.000 31.830 31.823 0.012 0.000 1.184 98 P HA 0.324 nan 4.420 nan 0.000 0.269 98 P C 0.109 177.404 177.300 -0.009 0.000 1.209 98 P CA 0.184 63.274 63.100 -0.016 0.000 0.776 98 P CB 0.677 32.363 31.700 -0.024 0.000 0.876 99 S N 0.973 116.668 115.700 -0.008 0.000 2.572 99 S HA 0.025 4.495 4.470 0.000 0.000 0.279 99 S C 0.765 175.373 174.600 0.012 0.000 1.341 99 S CA -0.251 57.949 58.200 0.000 0.000 1.043 99 S CB 0.167 63.363 63.200 -0.007 0.000 0.887 99 S HN 0.570 nan 8.310 nan 0.000 0.516 100 Q N 2.430 122.243 119.800 0.022 0.000 2.179 100 Q HA 0.291 4.631 4.340 0.000 0.000 0.213 100 Q C -0.476 175.562 176.000 0.063 0.000 0.833 100 Q CA -0.491 55.333 55.803 0.036 0.000 0.990 100 Q CB 0.136 28.888 28.738 0.023 0.000 1.132 100 Q HN 0.443 nan 8.270 nan 0.000 0.493 101 K N 2.203 122.640 120.400 0.062 0.000 2.379 101 K HA 0.158 4.478 4.320 0.000 0.000 0.284 101 K C -0.325 176.357 176.600 0.137 0.000 1.044 101 K CA 0.002 56.339 56.287 0.083 0.000 0.974 101 K CB 0.892 33.429 32.500 0.060 0.000 0.962 101 K HN 0.081 nan 8.250 nan 0.000 0.474 102 T N 2.988 117.629 114.554 0.144 0.000 2.908 102 T HA -0.043 4.307 4.350 0.000 0.000 0.301 102 T C -0.505 174.347 174.700 0.253 0.000 1.019 102 T CA 0.542 62.749 62.100 0.179 0.000 1.152 102 T CB -0.156 68.792 68.868 0.132 0.000 0.966 102 T HN 0.420 nan 8.240 nan 0.000 0.540 103 Y N 2.243 122.616 120.300 0.121 0.000 2.294 103 Y HA 0.230 4.780 4.550 0.000 0.000 0.329 103 Y C 0.750 176.751 175.900 0.169 0.000 1.135 103 Y CA -0.794 57.376 58.100 0.116 0.000 1.213 103 Y CB 0.776 39.295 38.460 0.099 0.000 1.141 103 Y HN 0.654 nan 8.280 nan 0.000 0.446 104 Q N 3.925 123.605 119.800 -0.200 0.000 2.230 104 Q HA 0.158 4.498 4.340 0.000 0.000 0.202 104 Q C 1.216 177.040 176.000 -0.292 0.000 0.963 104 Q CA 1.045 56.772 55.803 -0.127 0.000 0.866 104 Q CB 0.119 28.810 28.738 -0.078 0.000 0.931 104 Q HN 1.036 nan 8.270 nan 0.000 0.452 105 G N 0.447 108.711 108.800 -0.894 0.000 2.749 105 G HA2 -0.320 3.640 3.960 0.000 0.000 0.242 105 G HA3 -0.320 3.640 3.960 0.000 0.000 0.242 105 G C 0.491 175.208 174.900 -0.305 0.000 1.364 105 G CA 0.015 44.663 45.100 -0.753 0.000 0.888 105 G HN 0.270 nan 8.290 nan 0.000 0.566 106 S N -0.768 114.772 115.700 -0.265 0.000 2.419 106 S HA -0.048 4.422 4.470 0.000 0.000 0.233 106 S C 1.651 175.976 174.600 -0.458 0.000 1.016 106 S CA 2.253 60.220 58.200 -0.390 0.000 0.974 106 S CB -0.222 62.640 63.200 -0.563 0.000 0.786 106 S HN 0.503 nan 8.310 nan 0.000 0.492 107 Y N 0.823 121.121 120.300 -0.003 0.000 2.466 107 Y HA 0.354 4.904 4.550 0.000 0.000 0.272 107 Y C 1.581 177.519 175.900 0.064 0.000 1.169 107 Y CA -0.408 57.713 58.100 0.034 0.000 1.285 107 Y CB -0.442 38.044 38.460 0.044 0.000 1.078 107 Y HN 0.234 nan 8.280 nan 0.000 0.523 108 G N 1.354 110.218 108.800 0.105 0.000 2.350 108 G HA2 -0.348 3.612 3.960 0.000 0.000 0.298 108 G HA3 -0.348 3.612 3.960 0.000 0.000 0.298 108 G C -0.245 174.756 174.900 0.169 0.000 1.037 108 G CA -0.083 45.069 45.100 0.087 0.000 1.074 108 G HN 0.363 nan 8.290 nan 0.000 0.511 109 F N 2.508 122.487 119.950 0.048 0.000 2.410 109 F HA 0.767 5.294 4.527 0.000 0.000 0.348 109 F C 0.591 176.438 175.800 0.078 0.000 1.106 109 F CA -0.928 57.121 58.000 0.081 0.000 1.163 109 F CB 0.743 39.791 39.000 0.081 0.000 1.129 109 F HN 0.602 nan 8.300 nan 0.000 0.516 110 R N 6.282 126.362 120.500 -0.701 0.000 2.690 110 R HA 0.427 4.767 4.340 0.000 0.000 0.269 110 R C -2.211 173.768 176.300 -0.536 0.000 1.037 110 R CA -0.865 54.860 56.100 -0.626 0.000 0.877 110 R CB 0.597 30.767 30.300 -0.217 0.000 1.255 110 R HN 0.783 nan 8.270 nan 0.000 0.467 111 L N 0.299 121.294 121.223 -0.380 0.000 2.456 111 L HA 0.768 5.108 4.340 0.000 0.000 0.257 111 L C 0.796 177.550 176.870 -0.194 0.000 1.162 111 L CA -0.404 54.254 54.840 -0.304 0.000 0.808 111 L CB 1.303 43.178 42.059 -0.307 0.000 1.136 111 L HN 0.949 nan 8.230 nan 0.000 0.466 112 G N 0.338 108.942 108.800 -0.328 0.000 2.696 112 G HA2 0.681 4.641 3.960 0.000 0.000 0.295 112 G HA3 0.681 4.641 3.960 0.000 0.000 0.295 112 G C -1.754 172.734 174.900 -0.686 0.000 1.398 112 G CA -0.351 44.609 45.100 -0.233 0.000 0.920 112 G HN 0.261 nan 8.290 nan 0.000 0.492 113 F N -0.069 119.737 119.950 -0.240 0.000 2.563 113 F HA 0.560 5.087 4.527 0.000 0.000 0.316 113 F C 0.532 176.201 175.800 -0.217 0.000 1.076 113 F CA -0.910 56.913 58.000 -0.295 0.000 0.921 113 F CB 2.019 40.664 39.000 -0.591 0.000 1.209 113 F HN 0.204 nan 8.300 nan 0.000 0.462 114 L N 1.468 122.728 121.223 0.061 0.000 2.476 114 L HA 0.189 4.529 4.340 0.000 0.000 0.264 114 L C -0.482 176.343 176.870 -0.075 0.000 1.224 114 L CA -0.325 54.544 54.840 0.048 0.000 0.821 114 L CB 0.218 42.337 42.059 0.101 0.000 1.101 114 L HN 0.572 nan 8.230 nan 0.000 0.488 115 H N -0.379 118.775 119.070 0.140 0.000 2.746 115 H HA 0.198 4.754 4.556 0.000 0.000 0.269 115 H C 0.256 175.639 175.328 0.090 0.000 1.248 115 H CA -0.196 55.924 56.048 0.120 0.000 1.258 115 H CB 0.801 30.619 29.762 0.093 0.000 1.441 115 H HN 0.447 nan 8.280 nan 0.000 0.508 116 S N 1.989 117.775 115.700 0.142 0.000 2.556 116 S HA 0.250 4.720 4.470 0.000 0.000 0.216 116 S C 1.221 175.868 174.600 0.078 0.000 0.970 116 S CA 0.245 58.507 58.200 0.103 0.000 0.912 116 S CB 0.251 63.505 63.200 0.090 0.000 0.790 116 S HN 1.070 nan 8.310 nan 0.000 0.504 117 G N 1.799 110.646 108.800 0.079 0.000 2.796 117 G HA2 -0.235 3.725 3.960 0.000 0.000 0.226 117 G HA3 -0.235 3.725 3.960 0.000 0.000 0.226 117 G C 0.208 175.114 174.900 0.010 0.000 1.381 117 G CA -0.017 45.109 45.100 0.043 0.000 0.867 117 G HN 0.665 nan 8.290 nan 0.000 0.552 118 T N -2.411 112.135 114.554 -0.012 0.000 3.252 118 T HA 0.719 5.069 4.350 0.000 0.000 0.286 118 T C 0.875 175.555 174.700 -0.033 0.000 1.013 118 T CA 1.281 63.354 62.100 -0.045 0.000 0.914 118 T CB 0.440 69.261 68.868 -0.078 0.000 1.131 118 T HN 2.213 nan 8.240 nan 0.000 0.529 119 A N 1.813 124.626 122.820 -0.011 0.000 2.511 119 A HA 0.312 4.632 4.320 0.000 0.000 0.242 119 A C 1.419 178.999 177.584 -0.006 0.000 1.069 119 A CA -0.301 51.732 52.037 -0.006 0.000 0.763 119 A CB 0.289 19.292 19.000 0.005 0.000 1.001 119 A HN 0.455 nan 8.150 nan 0.000 0.498 120 K N 1.419 121.815 120.400 -0.007 0.000 2.360 120 K HA -0.132 4.188 4.320 0.000 0.000 0.201 120 K C 1.959 178.566 176.600 0.011 0.000 1.046 120 K CA 1.532 57.817 56.287 -0.003 0.000 0.940 120 K CB -0.088 32.409 32.500 -0.004 0.000 0.748 120 K HN 0.888 nan 8.250 nan 0.000 0.465 121 S N 0.351 116.059 115.700 0.014 0.000 2.489 121 S HA -0.015 4.455 4.470 0.000 0.000 0.228 121 S C 0.981 175.599 174.600 0.030 0.000 0.995 121 S CA -0.250 57.964 58.200 0.023 0.000 0.934 121 S CB -0.137 63.075 63.200 0.020 0.000 0.771 121 S HN 0.037 nan 8.310 nan 0.000 0.522 122 V N 3.719 123.649 119.914 0.027 0.000 2.694 122 V HA 0.124 4.244 4.120 0.000 0.000 0.306 122 V C 1.770 177.895 176.094 0.052 0.000 1.054 122 V CA 1.175 63.498 62.300 0.037 0.000 1.161 122 V CB 0.995 32.837 31.823 0.032 0.000 0.916 122 V HN 0.748 nan 8.190 nan 0.000 0.490 123 T N 2.020 116.609 114.554 0.059 0.000 3.057 123 T HA 0.135 4.485 4.350 0.000 0.000 0.254 123 T C 0.413 175.169 174.700 0.094 0.000 1.094 123 T CA 0.461 62.605 62.100 0.072 0.000 1.088 123 T CB -0.055 68.848 68.868 0.058 0.000 0.934 123 T HN 0.720 nan 8.240 nan 0.000 0.497 124 C N 1.184 120.541 119.300 0.096 0.000 2.989 124 C HA 0.713 5.173 4.460 0.000 0.000 0.397 124 C C -1.014 174.051 174.990 0.126 0.000 1.022 124 C CA -0.161 58.933 59.018 0.127 0.000 1.232 124 C CB 0.801 28.620 27.740 0.130 0.000 1.638 124 C HN 0.517 nan 8.230 nan 0.000 0.534 125 T N 4.079 118.726 114.554 0.156 0.000 2.956 125 T HA 0.601 4.951 4.350 0.000 0.000 0.312 125 T C -1.977 172.836 174.700 0.190 0.000 1.151 125 T CA -0.200 61.983 62.100 0.139 0.000 1.024 125 T CB 1.367 70.275 68.868 0.067 0.000 1.140 125 T HN 0.839 nan 8.240 nan 0.000 0.473 126 Y N 3.062 123.350 120.300 -0.021 0.000 2.352 126 Y HA 0.674 5.224 4.550 0.000 0.000 0.339 126 Y C -0.187 175.665 175.900 -0.080 0.000 0.992 126 Y CA -0.734 57.272 58.100 -0.156 0.000 1.100 126 Y CB 1.872 40.052 38.460 -0.468 0.000 1.192 126 Y HN 0.541 nan 8.280 nan 0.000 0.458 127 S N 8.162 123.360 115.700 -0.838 0.000 2.423 127 S HA 0.371 4.841 4.470 0.000 0.000 0.317 127 S C -2.112 171.893 174.600 -0.991 0.000 1.065 127 S CA -1.717 56.109 58.200 -0.624 0.000 1.111 127 S CB 0.875 63.974 63.200 -0.169 0.000 0.968 127 S HN 0.655 nan 8.310 nan 0.000 0.474 128 P HA -0.007 nan 4.420 nan 0.000 0.217 128 P C 1.291 178.519 177.300 -0.120 0.000 1.150 128 P CA 1.023 63.994 63.100 -0.214 0.000 0.832 128 P CB 0.106 31.837 31.700 0.053 0.000 0.787 129 A N -0.844 121.909 122.820 -0.112 0.000 1.969 129 A HA -0.084 4.236 4.320 0.000 0.000 0.218 129 A C 1.983 179.537 177.584 -0.050 0.000 1.169 129 A CA 1.290 53.295 52.037 -0.053 0.000 0.635 129 A CB -1.387 17.590 19.000 -0.039 0.000 0.810 129 A HN 0.161 nan 8.150 nan 0.000 0.445 130 L N -1.353 119.817 121.223 -0.088 0.000 2.585 130 L HA 0.118 4.458 4.340 0.000 0.000 0.226 130 L C 0.693 177.525 176.870 -0.064 0.000 1.113 130 L CA 0.161 54.971 54.840 -0.051 0.000 0.876 130 L CB -0.222 41.836 42.059 -0.002 0.000 1.072 130 L HN 0.471 nan 8.230 nan 0.000 0.468 131 N N 2.049 120.681 118.700 -0.113 0.000 2.705 131 N HA -0.264 4.476 4.740 0.000 0.000 0.255 131 N C -0.244 175.279 175.510 0.022 0.000 1.008 131 N CA 0.841 53.899 53.050 0.013 0.000 0.742 131 N CB -0.657 37.915 38.487 0.141 0.000 0.906 131 N HN 0.451 nan 8.380 nan 0.000 0.541 132 K N 0.653 120.914 120.400 -0.233 0.000 2.513 132 K HA 0.483 4.803 4.320 0.000 0.000 0.251 132 K C -1.350 175.104 176.600 -0.243 0.000 0.939 132 K CA -0.940 55.234 56.287 -0.189 0.000 0.793 132 K CB 0.917 33.244 32.500 -0.288 0.000 1.241 132 K HN 0.113 nan 8.250 nan 0.000 0.431 133 L N 4.624 125.782 121.223 -0.108 0.000 2.289 133 L HA 0.542 4.882 4.340 0.000 0.000 0.285 133 L C -1.634 175.081 176.870 -0.258 0.000 1.049 133 L CA 0.090 54.906 54.840 -0.040 0.000 0.804 133 L CB 0.516 42.617 42.059 0.070 0.000 1.195 133 L HN 0.506 nan 8.230 nan 0.000 0.428 134 F N 4.554 124.493 119.950 -0.019 0.000 2.467 134 F HA 0.611 5.138 4.527 0.000 0.000 0.336 134 F C 0.143 175.952 175.800 0.015 0.000 1.123 134 F CA -0.532 57.460 58.000 -0.014 0.000 0.964 134 F CB 1.425 40.414 39.000 -0.018 0.000 1.136 134 F HN 0.698 nan 8.300 nan 0.000 0.447 135 C N 1.053 120.445 119.300 0.154 0.000 3.086 135 C HA 0.668 5.128 4.460 0.000 0.000 0.311 135 C C -0.672 174.397 174.990 0.132 0.000 1.260 135 C CA -1.109 57.992 59.018 0.137 0.000 1.426 135 C CB 1.133 28.950 27.740 0.129 0.000 1.826 135 C HN 0.864 nan 8.230 nan 0.000 0.474 136 Q N 0.671 120.548 119.800 0.128 0.000 2.382 136 Q HA 0.423 4.763 4.340 0.000 0.000 0.229 136 Q C -0.204 175.824 176.000 0.047 0.000 1.006 136 Q CA -0.564 55.314 55.803 0.125 0.000 0.916 136 Q CB 0.820 29.630 28.738 0.119 0.000 1.235 136 Q HN 0.728 nan 8.270 nan 0.000 0.512 137 L N 1.643 122.826 121.223 -0.067 0.000 2.584 137 L HA 0.087 4.427 4.340 0.000 0.000 0.272 137 L C 0.305 177.116 176.870 -0.099 0.000 1.195 137 L CA 1.566 56.246 54.840 -0.268 0.000 0.920 137 L CB -0.204 41.445 42.059 -0.683 0.000 1.173 137 L HN 0.840 nan 8.230 nan 0.000 0.489 138 A N 2.681 125.469 122.820 -0.053 0.000 2.861 138 A HA -0.204 4.116 4.320 0.000 0.000 0.261 138 A C 0.734 178.338 177.584 0.033 0.000 1.351 138 A CA 1.272 53.305 52.037 -0.006 0.000 0.904 138 A CB -2.144 16.834 19.000 -0.037 0.000 1.076 138 A HN 0.641 nan 8.150 nan 0.000 0.729 139 K N 0.587 121.023 120.400 0.060 0.000 2.087 139 K HA 0.461 4.781 4.320 0.000 0.000 0.255 139 K C 0.399 177.046 176.600 0.079 0.000 0.988 139 K CA -0.114 56.210 56.287 0.061 0.000 0.915 139 K CB 0.451 32.990 32.500 0.067 0.000 1.043 139 K HN 0.336 nan 8.250 nan 0.000 0.457 140 T N 1.451 116.022 114.554 0.028 0.000 2.871 140 T HA 0.019 4.369 4.350 0.000 0.000 0.296 140 T C 0.001 174.721 174.700 0.033 0.000 0.998 140 T CA 0.171 62.258 62.100 -0.021 0.000 1.162 140 T CB -0.330 68.437 68.868 -0.169 0.000 0.947 140 T HN 0.406 nan 8.240 nan 0.000 0.536 141 C N 7.775 127.146 119.300 0.119 0.000 2.362 141 C HA 0.386 4.846 4.460 0.000 0.000 0.309 141 C C -2.312 172.811 174.990 0.223 0.000 1.110 141 C CA -1.817 57.336 59.018 0.225 0.000 1.485 141 C CB 0.133 28.131 27.740 0.431 0.000 1.949 141 C HN 0.626 nan 8.230 nan 0.000 0.419 142 P HA 0.337 nan 4.420 nan 0.000 0.276 142 P C -0.692 176.671 177.300 0.105 0.000 1.235 142 P CA 0.105 63.327 63.100 0.203 0.000 0.772 142 P CB 0.826 32.603 31.700 0.129 0.000 0.871 143 V N 4.596 124.526 119.914 0.027 0.000 2.525 143 V HA 0.252 4.372 4.120 0.000 0.000 0.299 143 V C 0.013 175.971 176.094 -0.227 0.000 1.034 143 V CA -0.599 61.583 62.300 -0.197 0.000 0.863 143 V CB 1.623 33.445 31.823 -0.001 0.000 0.999 143 V HN 0.452 nan 8.190 nan 0.000 0.423 144 Q N 4.328 123.925 119.800 -0.338 0.000 2.259 144 Q HA 0.636 4.976 4.340 0.000 0.000 0.249 144 Q C -1.083 174.750 176.000 -0.278 0.000 0.914 144 Q CA -0.402 55.224 55.803 -0.295 0.000 0.904 144 Q CB 1.972 30.604 28.738 -0.177 0.000 1.213 144 Q HN 0.595 nan 8.270 nan 0.000 0.428 145 L N 2.522 123.557 121.223 -0.313 0.000 2.276 145 L HA 0.441 4.781 4.340 0.000 0.000 0.286 145 L C -1.043 175.658 176.870 -0.283 0.000 1.024 145 L CA -0.593 54.159 54.840 -0.146 0.000 0.826 145 L CB 0.474 42.571 42.059 0.064 0.000 1.211 145 L HN 0.515 nan 8.230 nan 0.000 0.422 146 W N 3.810 125.030 121.300 -0.133 0.000 2.520 146 W HA 0.659 5.319 4.660 0.000 0.000 0.323 146 W C -0.335 176.180 176.519 -0.006 0.000 1.062 146 W CA -0.665 56.633 57.345 -0.079 0.000 1.215 146 W CB 2.010 31.398 29.460 -0.119 0.000 1.340 146 W HN 0.205 nan 8.180 nan 0.000 0.516 147 V N -0.748 119.328 119.914 0.269 0.000 3.007 147 V HA 0.462 4.582 4.120 0.000 0.000 0.311 147 V C -0.078 176.140 176.094 0.206 0.000 1.120 147 V CA -0.854 61.592 62.300 0.242 0.000 0.980 147 V CB 2.330 34.283 31.823 0.217 0.000 1.033 147 V HN 0.553 nan 8.190 nan 0.000 0.429 148 D N 1.667 122.172 120.400 0.176 0.000 2.194 148 D HA 0.088 4.729 4.640 0.000 0.000 0.204 148 D C 0.933 177.310 176.300 0.128 0.000 0.964 148 D CA 1.710 55.787 54.000 0.129 0.000 0.846 148 D CB 0.436 41.288 40.800 0.086 0.000 0.962 148 D HN 0.879 nan 8.370 nan 0.000 0.490 149 S N -1.327 114.477 115.700 0.174 0.000 2.595 149 S HA 0.437 4.907 4.470 0.000 0.000 0.281 149 S C -0.427 174.295 174.600 0.203 0.000 1.117 149 S CA -0.910 57.397 58.200 0.179 0.000 0.873 149 S CB 2.036 65.343 63.200 0.177 0.000 1.108 149 S HN -0.176 nan 8.310 nan 0.000 0.477 150 T N 4.097 118.721 114.554 0.117 0.000 2.769 150 T HA 0.397 4.747 4.350 0.000 0.000 0.293 150 T C -2.277 172.364 174.700 -0.098 0.000 0.931 150 T CA -0.389 61.717 62.100 0.010 0.000 1.139 150 T CB -0.162 68.705 68.868 -0.002 0.000 0.881 150 T HN 0.471 nan 8.240 nan 0.000 0.532 151 P HA 0.330 nan 4.420 nan 0.000 0.274 151 P C -2.555 174.541 177.300 -0.341 0.000 1.237 151 P CA -1.717 60.909 63.100 -0.790 0.000 0.793 151 P CB -0.412 30.816 31.700 -0.787 0.000 0.977 152 P HA 0.235 nan 4.420 nan 0.000 0.272 152 P C -2.382 174.849 177.300 -0.115 0.000 1.230 152 P CA -1.158 61.872 63.100 -0.118 0.000 0.788 152 P CB -1.167 30.496 31.700 -0.062 0.000 0.949 153 P HA 0.103 nan 4.420 nan 0.000 0.265 153 P C 0.939 178.198 177.300 -0.069 0.000 1.193 153 P CA 1.099 64.157 63.100 -0.071 0.000 0.765 153 P CB 0.097 31.767 31.700 -0.050 0.000 0.823 154 G N 1.303 110.060 108.800 -0.072 0.000 2.213 154 G HA2 -0.216 3.744 3.960 0.000 0.000 0.236 154 G HA3 -0.216 3.744 3.960 0.000 0.000 0.236 154 G C 0.364 175.215 174.900 -0.082 0.000 0.991 154 G CA -0.002 45.058 45.100 -0.067 0.000 0.629 154 G HN 0.613 nan 8.290 nan 0.000 0.517 155 T N 2.650 117.138 114.554 -0.110 0.000 2.928 155 T HA 0.490 4.840 4.350 0.000 0.000 0.305 155 T C 0.709 175.333 174.700 -0.126 0.000 1.035 155 T CA 0.404 62.421 62.100 -0.139 0.000 1.145 155 T CB 0.793 69.535 68.868 -0.209 0.000 0.963 155 T HN 0.482 nan 8.240 nan 0.000 0.545 156 R N 0.940 121.366 120.500 -0.123 0.000 2.912 156 R HA 0.788 5.128 4.340 0.000 0.000 0.262 156 R C -1.282 174.944 176.300 -0.123 0.000 1.057 156 R CA -0.976 55.059 56.100 -0.108 0.000 0.981 156 R CB 2.117 32.367 30.300 -0.083 0.000 1.201 156 R HN 0.416 nan 8.270 nan 0.000 0.484 157 V N 1.353 121.214 119.914 -0.088 0.000 2.577 157 V HA 0.499 4.619 4.120 0.000 0.000 0.303 157 V C -1.044 175.049 176.094 -0.002 0.000 1.042 157 V CA -0.673 61.592 62.300 -0.058 0.000 0.872 157 V CB 1.801 33.616 31.823 -0.013 0.000 0.998 157 V HN 0.669 nan 8.190 nan 0.000 0.423 158 R N 4.976 125.481 120.500 0.008 0.000 2.637 158 R HA 0.879 5.219 4.340 0.000 0.000 0.291 158 R C -0.801 175.524 176.300 0.041 0.000 0.963 158 R CA -0.159 55.951 56.100 0.016 0.000 0.901 158 R CB 1.989 32.281 30.300 -0.013 0.000 1.160 158 R HN 0.894 nan 8.270 nan 0.000 0.457 159 A N 4.899 127.728 122.820 0.015 0.000 2.342 159 A HA 0.642 4.962 4.320 0.000 0.000 0.323 159 A C -1.022 176.507 177.584 -0.092 0.000 1.125 159 A CA -0.772 51.214 52.037 -0.085 0.000 0.785 159 A CB 1.489 20.298 19.000 -0.318 0.000 1.221 159 A HN 0.807 nan 8.150 nan 0.000 0.463 160 M N 2.475 122.009 119.600 -0.111 0.000 2.433 160 M HA 0.689 5.169 4.480 0.000 0.000 0.290 160 M C -1.139 175.078 176.300 -0.140 0.000 1.173 160 M CA -0.514 54.725 55.300 -0.102 0.000 0.905 160 M CB 2.031 34.589 32.600 -0.070 0.000 1.692 160 M HN 0.924 nan 8.290 nan 0.000 0.462 161 A N 4.927 127.660 122.820 -0.146 0.000 2.312 161 A HA 0.857 5.177 4.320 0.000 0.000 0.326 161 A C -0.844 176.607 177.584 -0.221 0.000 1.172 161 A CA -0.762 51.166 52.037 -0.183 0.000 0.821 161 A CB 0.566 19.470 19.000 -0.160 0.000 1.166 161 A HN 0.929 nan 8.150 nan 0.000 0.493 162 I N -1.952 118.482 120.570 -0.227 0.000 2.934 162 I HA 0.655 4.825 4.170 0.000 0.000 0.306 162 I C -1.283 174.686 176.117 -0.247 0.000 1.110 162 I CA -1.176 59.991 61.300 -0.222 0.000 1.019 162 I CB 1.505 39.449 38.000 -0.093 0.000 1.227 162 I HN 0.533 nan 8.210 nan 0.000 0.434 163 Y N 2.216 122.508 120.300 -0.014 0.000 2.425 163 Y HA 0.175 4.725 4.550 0.000 0.000 0.331 163 Y C 1.462 177.372 175.900 0.017 0.000 1.157 163 Y CA 0.002 58.107 58.100 0.007 0.000 1.372 163 Y CB 0.894 39.387 38.460 0.055 0.000 1.253 163 Y HN 0.645 nan 8.280 nan 0.000 0.536 164 K N 1.473 121.987 120.400 0.189 0.000 2.116 164 K HA -0.070 4.250 4.320 0.000 0.000 0.203 164 K C -0.128 176.537 176.600 0.108 0.000 1.052 164 K CA 0.778 57.126 56.287 0.101 0.000 0.952 164 K CB 0.149 32.687 32.500 0.064 0.000 0.729 164 K HN 0.736 nan 8.250 nan 0.000 0.446 165 Q N 0.600 120.493 119.800 0.155 0.000 2.314 165 Q HA -0.003 4.338 4.340 0.000 0.000 0.258 165 Q C 1.023 177.053 176.000 0.050 0.000 0.954 165 Q CA -0.004 55.861 55.803 0.103 0.000 0.890 165 Q CB 1.667 30.497 28.738 0.152 0.000 1.210 165 Q HN 0.278 nan 8.270 nan 0.000 0.410 166 S N 2.530 118.228 115.700 -0.004 0.000 2.383 166 S HA -0.292 4.178 4.470 0.000 0.000 0.229 166 S C 1.508 176.063 174.600 -0.075 0.000 1.030 166 S CA 1.882 60.069 58.200 -0.022 0.000 1.002 166 S CB -0.161 63.023 63.200 -0.027 0.000 0.829 166 S HN 0.760 nan 8.310 nan 0.000 0.467 167 Q N -0.806 118.878 119.800 -0.193 0.000 2.436 167 Q HA -0.004 4.336 4.340 0.000 0.000 0.209 167 Q C 1.250 177.001 176.000 -0.414 0.000 0.965 167 Q CA 1.258 56.856 55.803 -0.340 0.000 0.910 167 Q CB -0.405 28.035 28.738 -0.498 0.000 0.980 167 Q HN 0.712 nan 8.270 nan 0.000 0.491 168 H N 0.220 119.272 119.070 -0.029 0.000 3.046 168 H HA 0.207 4.763 4.556 0.000 0.000 0.262 168 H C 1.900 177.281 175.328 0.089 0.000 1.044 168 H CA 0.656 56.668 56.048 -0.059 0.000 1.209 168 H CB 0.211 29.830 29.762 -0.238 0.000 1.507 168 H HN 0.438 nan 8.280 nan 0.000 0.507 169 M N 0.543 120.252 119.600 0.181 0.000 2.358 169 M HA -0.062 4.418 4.480 0.000 0.000 0.264 169 M C 1.806 178.186 176.300 0.133 0.000 1.064 169 M CA 1.950 57.353 55.300 0.171 0.000 1.093 169 M CB -0.834 31.821 32.600 0.093 0.000 1.401 169 M HN -0.025 nan 8.290 nan 0.000 0.440 170 T N -2.064 112.553 114.554 0.105 0.000 3.113 170 T HA 0.088 4.438 4.350 0.000 0.000 0.256 170 T C 0.557 175.320 174.700 0.105 0.000 1.131 170 T CA 0.028 62.177 62.100 0.081 0.000 1.074 170 T CB -0.190 68.710 68.868 0.053 0.000 0.944 170 T HN 0.622 nan 8.240 nan 0.000 0.516 171 E N 1.462 121.762 120.200 0.166 0.000 2.259 171 E HA 0.344 4.694 4.350 0.000 0.000 0.281 171 E C -0.731 175.984 176.600 0.192 0.000 1.027 171 E CA -0.634 55.876 56.400 0.183 0.000 0.838 171 E CB 1.144 30.963 29.700 0.198 0.000 1.066 171 E HN 0.065 nan 8.360 nan 0.000 0.401 172 V N 5.154 125.119 119.914 0.085 0.000 2.493 172 V HA -0.041 4.079 4.120 0.000 0.000 0.292 172 V C 0.192 176.255 176.094 -0.051 0.000 1.016 172 V CA -0.118 62.159 62.300 -0.038 0.000 1.097 172 V CB 0.926 32.686 31.823 -0.105 0.000 0.947 172 V HN 0.487 nan 8.190 nan 0.000 0.479 173 V N 8.057 127.833 119.914 -0.231 0.000 2.521 173 V HA 0.322 4.442 4.120 0.000 0.000 0.286 173 V C 0.533 176.515 176.094 -0.188 0.000 1.034 173 V CA 0.119 62.220 62.300 -0.330 0.000 1.045 173 V CB 0.220 31.727 31.823 -0.527 0.000 0.974 173 V HN 1.071 nan 8.190 nan 0.000 0.480 174 R N 4.076 124.558 120.500 -0.031 0.000 2.781 174 R HA 0.684 5.024 4.340 0.000 0.000 0.269 174 R C -0.756 175.614 176.300 0.116 0.000 1.025 174 R CA -1.211 54.936 56.100 0.078 0.000 0.914 174 R CB 1.692 32.065 30.300 0.122 0.000 1.236 174 R HN 0.413 nan 8.270 nan 0.000 0.465 175 R N 0.323 120.909 120.500 0.145 0.000 2.641 175 R HA 0.185 4.525 4.340 0.000 0.000 0.269 175 R C 0.410 176.800 176.300 0.150 0.000 1.074 175 R CA -0.164 56.019 56.100 0.140 0.000 1.133 175 R CB 0.466 30.844 30.300 0.129 0.000 1.029 175 R HN 0.801 nan 8.270 nan 0.000 0.488 176 C N 1.310 120.722 119.300 0.187 0.000 2.705 176 C HA 0.206 4.666 4.460 0.000 0.000 0.365 176 C C -1.143 173.929 174.990 0.136 0.000 1.353 176 C CA -1.526 57.595 59.018 0.172 0.000 2.339 176 C CB 0.254 28.127 27.740 0.222 0.000 2.576 176 C HN 0.611 nan 8.230 nan 0.000 0.716 177 P HA -0.132 nan 4.420 nan 0.000 0.219 177 P C 1.308 178.653 177.300 0.074 0.000 1.146 177 P CA 2.051 65.197 63.100 0.078 0.000 0.808 177 P CB -0.293 31.447 31.700 0.067 0.000 0.779 178 H N -1.146 117.917 119.070 -0.011 0.000 2.317 178 H HA -0.074 4.482 4.556 0.000 0.000 0.304 178 H C 1.863 177.126 175.328 -0.108 0.000 1.067 178 H CA 1.872 57.863 56.048 -0.096 0.000 1.352 178 H CB -0.750 28.895 29.762 -0.194 0.000 1.398 178 H HN 0.168 nan 8.280 nan 0.000 0.510 179 H N -0.278 118.698 119.070 -0.157 0.000 2.428 179 H HA -0.043 4.513 4.556 0.000 0.000 0.296 179 H C 1.965 177.209 175.328 -0.140 0.000 1.062 179 H CA 1.204 57.126 56.048 -0.212 0.000 1.350 179 H CB 0.097 29.845 29.762 -0.024 0.000 1.403 179 H HN 0.736 nan 8.280 nan 0.000 0.533 180 E N 1.171 121.392 120.200 0.035 0.000 2.409 180 E HA -0.137 4.213 4.350 0.000 0.000 0.198 180 E C 1.214 177.794 176.600 -0.033 0.000 1.024 180 E CA 0.768 57.177 56.400 0.015 0.000 0.861 180 E CB 0.109 29.835 29.700 0.042 0.000 0.788 180 E HN 0.401 nan 8.360 nan 0.000 0.521 181 R N -0.588 119.860 120.500 -0.087 0.000 2.543 181 R HA 0.264 4.604 4.340 0.000 0.000 0.323 181 R C 0.621 176.848 176.300 -0.121 0.000 1.002 181 R CA -0.191 55.858 56.100 -0.086 0.000 1.106 181 R CB 0.364 30.627 30.300 -0.061 0.000 1.280 181 R HN 0.187 nan 8.270 nan 0.000 0.549 182 C N 0.465 119.670 119.300 -0.158 0.000 2.618 182 C HA 0.091 4.551 4.460 0.000 0.000 0.264 182 C C 0.932 175.886 174.990 -0.059 0.000 1.334 182 C CA 0.340 59.271 59.018 -0.145 0.000 1.731 182 C CB -0.522 27.119 27.740 -0.164 0.000 1.852 182 C HN 0.563 nan 8.230 nan 0.000 0.566 183 S N 1.252 116.922 115.700 -0.050 0.000 3.698 183 S HA -0.184 4.286 4.470 0.000 0.000 0.338 183 S C 0.209 174.792 174.600 -0.029 0.000 1.089 183 S CA 1.085 59.263 58.200 -0.036 0.000 0.991 183 S CB -1.296 61.888 63.200 -0.026 0.000 0.909 183 S HN 0.939 nan 8.310 nan 0.000 0.485 184 D N 0.036 120.419 120.400 -0.028 0.000 2.388 184 D HA 0.300 4.940 4.640 0.000 0.000 0.221 184 D C 0.339 176.615 176.300 -0.040 0.000 1.133 184 D CA 0.089 54.077 54.000 -0.020 0.000 0.831 184 D CB 0.153 40.955 40.800 0.002 0.000 0.962 184 D HN 0.334 nan 8.370 nan 0.000 0.502 185 S N 0.764 116.428 115.700 -0.060 0.000 2.564 185 S HA 0.080 4.550 4.470 0.000 0.000 0.278 185 S C 0.773 175.325 174.600 -0.081 0.000 1.333 185 S CA -0.420 57.724 58.200 -0.094 0.000 1.048 185 S CB 0.742 63.871 63.200 -0.118 0.000 0.900 185 S HN 0.268 nan 8.310 nan 0.000 0.505 186 D N 2.626 122.970 120.400 -0.093 0.000 2.319 186 D HA 0.192 4.832 4.640 0.000 0.000 0.230 186 D C 1.343 177.601 176.300 -0.069 0.000 1.094 186 D CA 0.623 54.585 54.000 -0.064 0.000 0.856 186 D CB -0.625 40.147 40.800 -0.046 0.000 0.915 186 D HN 0.876 nan 8.370 nan 0.000 0.517 187 G N -0.168 108.577 108.800 -0.092 0.000 2.299 187 G HA2 -0.348 3.612 3.960 0.000 0.000 0.237 187 G HA3 -0.348 3.612 3.960 0.000 0.000 0.237 187 G C 0.775 175.608 174.900 -0.110 0.000 1.027 187 G CA 0.454 45.504 45.100 -0.084 0.000 0.619 187 G HN 0.364 nan 8.290 nan 0.000 0.513 188 L N 1.321 122.461 121.223 -0.139 0.000 2.262 188 L HA 0.717 5.057 4.340 0.000 0.000 0.197 188 L C 2.097 178.673 176.870 -0.490 0.000 1.073 188 L CA 1.524 56.271 54.840 -0.155 0.000 0.800 188 L CB -0.596 41.471 42.059 0.014 0.000 0.987 188 L HN 0.566 nan 8.230 nan 0.000 0.470 189 A N 0.848 123.203 122.820 -0.775 0.000 2.454 189 A HA 0.439 4.759 4.320 0.000 0.000 0.260 189 A C -2.256 174.900 177.584 -0.713 0.000 1.106 189 A CA -1.062 50.174 52.037 -1.334 0.000 0.780 189 A CB -0.705 17.698 19.000 -0.995 0.000 1.044 189 A HN 0.007 nan 8.150 nan 0.000 0.498 190 P HA 0.103 nan 4.420 nan 0.000 0.267 190 P C -1.984 175.152 177.300 -0.274 0.000 1.200 190 P CA -0.987 61.855 63.100 -0.429 0.000 0.772 190 P CB 0.100 31.514 31.700 -0.476 0.000 0.855 191 P HA -0.109 nan 4.420 nan 0.000 0.226 191 P C 0.958 178.249 177.300 -0.015 0.000 1.153 191 P CA 1.325 64.378 63.100 -0.078 0.000 0.777 191 P CB 0.017 31.682 31.700 -0.058 0.000 0.794 192 Q N -1.835 117.966 119.800 0.002 0.000 2.331 192 Q HA -0.025 4.315 4.340 0.000 0.000 0.203 192 Q C 0.680 176.759 176.000 0.131 0.000 0.944 192 Q CA 0.497 56.346 55.803 0.077 0.000 0.892 192 Q CB -0.509 28.273 28.738 0.075 0.000 0.983 192 Q HN 0.507 nan 8.270 nan 0.000 0.482 193 H N 0.461 119.454 119.070 -0.127 0.000 2.819 193 H HA -0.017 4.539 4.556 0.000 0.000 0.303 193 H C 0.773 176.129 175.328 0.048 0.000 1.058 193 H CA -0.507 55.530 56.048 -0.018 0.000 1.471 193 H CB 1.243 30.979 29.762 -0.044 0.000 1.480 193 H HN 0.122 nan 8.280 nan 0.000 0.517 194 L N 5.233 126.546 121.223 0.150 0.000 2.017 194 L HA -0.025 4.315 4.340 0.000 0.000 0.208 194 L C 0.606 177.498 176.870 0.037 0.000 1.073 194 L CA 1.670 56.562 54.840 0.087 0.000 0.745 194 L CB 0.095 42.199 42.059 0.076 0.000 0.894 194 L HN 0.503 nan 8.230 nan 0.000 0.432 195 I N 1.047 121.629 120.570 0.020 0.000 2.315 195 I HA 0.245 4.415 4.170 0.000 0.000 0.291 195 I C -0.047 176.148 176.117 0.129 0.000 1.006 195 I CA -0.299 60.935 61.300 -0.111 0.000 1.265 195 I CB 0.760 38.629 38.000 -0.220 0.000 1.387 195 I HN 0.137 nan 8.210 nan 0.000 0.475 196 R N 4.554 125.122 120.500 0.113 0.000 2.778 196 R HA 0.675 5.015 4.340 0.000 0.000 0.277 196 R C -1.094 175.347 176.300 0.236 0.000 0.977 196 R CA -0.983 55.286 56.100 0.282 0.000 0.950 196 R CB 2.623 33.033 30.300 0.184 0.000 1.165 196 R HN 0.303 nan 8.270 nan 0.000 0.474 197 V N 1.775 121.807 119.914 0.198 0.000 2.465 197 V HA 0.119 4.239 4.120 0.000 0.000 0.279 197 V C 0.244 176.366 176.094 0.048 0.000 1.045 197 V CA -0.363 61.955 62.300 0.029 0.000 0.938 197 V CB 1.294 33.059 31.823 -0.097 0.000 0.986 197 V HN 0.718 nan 8.190 nan 0.000 0.467 198 E N 3.746 123.955 120.200 0.016 0.000 2.227 198 E HA 0.496 4.846 4.350 0.000 0.000 0.282 198 E C 0.792 177.405 176.600 0.021 0.000 1.015 198 E CA 0.245 56.672 56.400 0.044 0.000 0.823 198 E CB 1.093 30.836 29.700 0.073 0.000 1.081 198 E HN 1.005 nan 8.360 nan 0.000 0.396 199 G N 4.115 112.927 108.800 0.021 0.000 2.246 199 G HA2 -0.258 3.702 3.960 0.000 0.000 0.273 199 G HA3 -0.258 3.702 3.960 0.000 0.000 0.273 199 G C -0.370 174.512 174.900 -0.030 0.000 1.055 199 G CA 0.399 45.501 45.100 0.004 0.000 0.851 199 G HN 0.565 nan 8.290 nan 0.000 0.500 200 N N -0.384 118.298 118.700 -0.029 0.000 2.594 200 N HA 0.294 5.034 4.740 0.000 0.000 0.280 200 N C 1.220 176.717 175.510 -0.023 0.000 1.156 200 N CA -0.695 52.326 53.050 -0.048 0.000 0.831 200 N CB 0.865 39.299 38.487 -0.088 0.000 1.379 200 N HN 0.039 nan 8.380 nan 0.000 0.536 201 L N 1.878 123.090 121.223 -0.018 0.000 2.549 201 L HA 0.048 4.388 4.340 0.000 0.000 0.229 201 L C 1.811 178.675 176.870 -0.009 0.000 1.158 201 L CA 0.747 55.585 54.840 -0.004 0.000 0.842 201 L CB 0.035 42.088 42.059 -0.009 0.000 0.952 201 L HN 0.301 nan 8.230 nan 0.000 0.452 202 R N 0.170 120.652 120.500 -0.029 0.000 2.317 202 R HA 0.229 4.569 4.340 0.000 0.000 0.208 202 R C 0.856 177.125 176.300 -0.052 0.000 0.914 202 R CA -0.035 56.043 56.100 -0.038 0.000 1.060 202 R CB 0.169 30.439 30.300 -0.049 0.000 1.015 202 R HN 0.177 nan 8.270 nan 0.000 0.498 203 A N 2.110 124.897 122.820 -0.056 0.000 2.540 203 A HA 0.008 4.329 4.320 0.000 0.000 0.239 203 A C -0.235 177.282 177.584 -0.112 0.000 1.061 203 A CA 0.447 52.412 52.037 -0.121 0.000 0.758 203 A CB 0.180 19.105 19.000 -0.125 0.000 0.991 203 A HN 0.220 nan 8.150 nan 0.000 0.502 204 E N 0.479 120.556 120.200 -0.205 0.000 2.222 204 E HA 0.467 4.817 4.350 0.000 0.000 0.267 204 E C -1.796 174.651 176.600 -0.256 0.000 0.884 204 E CA -0.306 56.024 56.400 -0.117 0.000 0.764 204 E CB 1.780 31.448 29.700 -0.054 0.000 1.169 204 E HN 0.657 nan 8.360 nan 0.000 0.413 205 Y N 1.600 121.880 120.300 -0.034 0.000 2.335 205 Y HA 0.360 4.910 4.550 0.000 0.000 0.338 205 Y C -0.432 175.482 175.900 0.023 0.000 0.977 205 Y CA -0.989 57.091 58.100 -0.033 0.000 1.114 205 Y CB 1.201 39.513 38.460 -0.248 0.000 1.182 205 Y HN 0.337 nan 8.280 nan 0.000 0.463 206 L N 4.382 125.758 121.223 0.254 0.000 2.313 206 L HA 0.526 4.866 4.340 0.000 0.000 0.283 206 L C -1.085 175.970 176.870 0.308 0.000 1.013 206 L CA -0.540 54.421 54.840 0.203 0.000 0.816 206 L CB 1.086 43.213 42.059 0.113 0.000 1.236 206 L HN 0.499 nan 8.230 nan 0.000 0.419 207 D N 4.005 124.552 120.400 0.245 0.000 2.396 207 D HA 0.130 4.770 4.640 0.000 0.000 0.225 207 D C -0.646 175.745 176.300 0.150 0.000 1.121 207 D CA -0.058 54.105 54.000 0.272 0.000 0.853 207 D CB 1.023 41.978 40.800 0.259 0.000 1.043 207 D HN 0.528 nan 8.370 nan 0.000 0.500 208 D N 1.843 122.305 120.400 0.104 0.000 2.434 208 D HA -0.059 4.581 4.640 0.000 0.000 0.252 208 D C 1.533 177.765 176.300 -0.114 0.000 1.185 208 D CA -0.067 53.928 54.000 -0.009 0.000 0.886 208 D CB 0.946 41.722 40.800 -0.040 0.000 1.148 208 D HN 0.423 nan 8.370 nan 0.000 0.483 209 R N 3.394 123.822 120.500 -0.121 0.000 2.189 209 R HA -0.093 4.247 4.340 0.000 0.000 0.223 209 R C 0.587 176.640 176.300 -0.411 0.000 1.092 209 R CA 0.743 56.736 56.100 -0.177 0.000 0.989 209 R CB 0.005 30.256 30.300 -0.082 0.000 0.876 209 R HN 0.296 nan 8.270 nan 0.000 0.457 210 N N 0.491 118.954 118.700 -0.395 0.000 2.439 210 N HA -0.055 4.685 4.740 0.000 0.000 0.176 210 N C 1.523 176.667 175.510 -0.610 0.000 1.029 210 N CA 1.838 54.626 53.050 -0.438 0.000 0.886 210 N CB 0.344 38.704 38.487 -0.212 0.000 1.057 210 N HN 0.460 nan 8.380 nan 0.000 0.437 211 T N -2.876 111.405 114.554 -0.456 0.000 3.022 211 T HA 0.180 4.531 4.350 0.000 0.000 0.250 211 T C 0.467 175.113 174.700 -0.091 0.000 1.060 211 T CA -0.113 61.849 62.100 -0.231 0.000 1.013 211 T CB -0.098 68.717 68.868 -0.089 0.000 0.982 211 T HN 0.065 nan 8.240 nan 0.000 0.508 212 F N 0.418 120.375 119.950 0.010 0.000 2.825 212 F HA -0.197 4.330 4.527 0.000 0.000 0.358 212 F C 0.677 176.452 175.800 -0.042 0.000 0.639 212 F CA 0.049 58.060 58.000 0.019 0.000 1.153 212 F CB -2.108 36.899 39.000 0.012 0.000 1.610 212 F HN 0.234 nan 8.300 nan 0.000 0.305 213 R N 0.502 121.023 120.500 0.036 0.000 2.641 213 R HA 0.376 4.716 4.340 0.000 0.000 0.269 213 R C 0.073 176.362 176.300 -0.018 0.000 1.074 213 R CA -0.159 55.881 56.100 -0.100 0.000 1.133 213 R CB 0.315 30.567 30.300 -0.079 0.000 1.029 213 R HN 0.394 nan 8.270 nan 0.000 0.488 214 H N -0.256 118.723 119.070 -0.150 0.000 2.467 214 H HA 0.329 4.885 4.556 0.000 0.000 0.331 214 H C -0.064 175.168 175.328 -0.160 0.000 1.120 214 H CA -0.703 55.154 56.048 -0.318 0.000 1.270 214 H CB 1.601 30.791 29.762 -0.952 0.000 1.466 214 H HN 0.667 nan 8.280 nan 0.000 0.504 215 S N 1.456 117.238 115.700 0.136 0.000 2.638 215 S HA 0.543 5.013 4.470 0.000 0.000 0.274 215 S C -1.327 173.353 174.600 0.133 0.000 1.157 215 S CA -0.932 57.325 58.200 0.094 0.000 0.826 215 S CB 1.930 65.149 63.200 0.031 0.000 1.139 215 S HN 0.441 nan 8.310 nan 0.000 0.474 216 V N 0.770 120.681 119.914 -0.005 0.000 2.638 216 V HA 0.875 4.995 4.120 0.000 0.000 0.306 216 V C -1.211 174.795 176.094 -0.146 0.000 1.052 216 V CA -0.485 61.670 62.300 -0.241 0.000 0.885 216 V CB 1.482 33.035 31.823 -0.450 0.000 0.999 216 V HN 1.147 nan 8.190 nan 0.000 0.424 217 V N 7.367 127.169 119.914 -0.187 0.000 2.789 217 V HA 0.904 5.024 4.120 0.000 0.000 0.311 217 V C -0.866 175.155 176.094 -0.123 0.000 1.073 217 V CA 0.217 62.456 62.300 -0.102 0.000 0.921 217 V CB 2.253 34.033 31.823 -0.072 0.000 1.009 217 V HN 1.403 nan 8.190 nan 0.000 0.426 218 V N 3.649 123.507 119.914 -0.093 0.000 3.078 218 V HA 0.809 4.929 4.120 0.000 0.000 0.311 218 V C -2.958 173.082 176.094 -0.091 0.000 1.138 218 V CA -2.718 59.521 62.300 -0.101 0.000 1.007 218 V CB 1.938 33.690 31.823 -0.119 0.000 1.045 218 V HN 0.735 nan 8.190 nan 0.000 0.432 219 P HA 0.290 nan 4.420 nan 0.000 0.271 219 P C -0.297 176.944 177.300 -0.099 0.000 1.216 219 P CA -0.095 62.952 63.100 -0.088 0.000 0.771 219 P CB 0.259 31.912 31.700 -0.079 0.000 0.864 220 C N 3.626 122.863 119.300 -0.106 0.000 2.644 220 C HA 0.213 4.673 4.460 0.000 0.000 0.417 220 C C 0.920 175.845 174.990 -0.109 0.000 1.304 220 C CA 0.052 59.002 59.018 -0.112 0.000 2.035 220 C CB -0.902 26.763 27.740 -0.125 0.000 2.673 220 C HN 0.561 nan 8.230 nan 0.000 0.602 221 E N 2.169 122.301 120.200 -0.113 0.000 2.299 221 E HA 0.420 4.770 4.350 0.000 0.000 0.265 221 E C -2.441 174.093 176.600 -0.110 0.000 0.911 221 E CA -1.411 54.925 56.400 -0.105 0.000 0.789 221 E CB 1.293 30.931 29.700 -0.104 0.000 1.246 221 E HN 0.448 nan 8.360 nan 0.000 0.427 222 P HA 0.103 nan 4.420 nan 0.000 0.270 222 P C -2.549 174.684 177.300 -0.111 0.000 1.223 222 P CA -1.024 62.018 63.100 -0.096 0.000 0.785 222 P CB -0.331 31.325 31.700 -0.074 0.000 0.923 223 P HA -0.001 nan 4.420 nan 0.000 0.266 223 P C -0.007 177.231 177.300 -0.104 0.000 1.195 223 P CA 0.392 63.407 63.100 -0.142 0.000 0.768 223 P CB 0.249 31.857 31.700 -0.153 0.000 0.838 224 E N 1.098 121.237 120.200 -0.102 0.000 2.442 224 E HA 0.032 4.382 4.350 0.000 0.000 0.260 224 E C 0.108 176.673 176.600 -0.059 0.000 1.148 224 E CA -0.249 56.106 56.400 -0.075 0.000 0.976 224 E CB 0.169 29.827 29.700 -0.070 0.000 0.967 224 E HN 0.141 nan 8.360 nan 0.000 0.454 225 V N 0.906 120.794 119.914 -0.043 0.000 2.673 225 V HA 0.186 4.306 4.120 0.000 0.000 0.303 225 V C 1.365 177.444 176.094 -0.026 0.000 1.046 225 V CA 1.294 63.575 62.300 -0.031 0.000 1.126 225 V CB 0.203 32.012 31.823 -0.024 0.000 0.934 225 V HN 0.929 nan 8.190 nan 0.000 0.487 226 G N 3.426 112.215 108.800 -0.019 0.000 2.225 226 G HA2 -0.193 3.767 3.960 0.000 0.000 0.264 226 G HA3 -0.193 3.767 3.960 0.000 0.000 0.264 226 G C 0.061 174.953 174.900 -0.013 0.000 1.060 226 G CA 0.429 45.523 45.100 -0.009 0.000 0.833 226 G HN 1.222 nan 8.290 nan 0.000 0.498 227 S N -1.466 114.216 115.700 -0.030 0.000 2.541 227 S HA 0.634 5.104 4.470 0.000 0.000 0.271 227 S C 0.099 174.657 174.600 -0.071 0.000 1.133 227 S CA -0.074 58.096 58.200 -0.050 0.000 0.876 227 S CB 1.568 64.718 63.200 -0.083 0.000 1.105 227 S HN 0.019 nan 8.310 nan 0.000 0.470 228 D N 1.075 121.422 120.400 -0.088 0.000 2.379 228 D HA 0.225 4.865 4.640 0.000 0.000 0.208 228 D C 0.578 176.635 176.300 -0.405 0.000 1.065 228 D CA 0.549 54.499 54.000 -0.085 0.000 0.848 228 D CB 0.256 41.164 40.800 0.181 0.000 0.949 228 D HN 0.649 nan 8.370 nan 0.000 0.509 229 C N -1.385 117.546 119.300 -0.614 0.000 3.241 229 C HA 0.729 5.189 4.460 0.000 0.000 0.312 229 C C -0.018 174.663 174.990 -0.515 0.000 1.350 229 C CA -0.793 57.703 59.018 -0.870 0.000 1.415 229 C CB 1.328 27.904 27.740 -1.940 0.000 1.770 229 C HN -0.014 nan 8.230 nan 0.000 0.466 230 T N 2.091 116.382 114.554 -0.437 0.000 2.882 230 T HA 0.646 4.996 4.350 0.000 0.000 0.287 230 T C -0.042 174.470 174.700 -0.314 0.000 0.992 230 T CA 0.012 61.932 62.100 -0.300 0.000 1.076 230 T CB 1.168 69.907 68.868 -0.216 0.000 0.961 230 T HN 0.892 nan 8.240 nan 0.000 0.490 231 T N 2.764 117.155 114.554 -0.271 0.000 2.841 231 T HA 0.632 4.982 4.350 0.000 0.000 0.283 231 T C -0.521 173.987 174.700 -0.321 0.000 1.000 231 T CA -0.573 61.373 62.100 -0.257 0.000 0.977 231 T CB 1.265 70.016 68.868 -0.195 0.000 0.979 231 T HN 0.599 nan 8.240 nan 0.000 0.446 232 I N 1.895 122.289 120.570 -0.294 0.000 2.603 232 I HA 0.488 4.658 4.170 0.000 0.000 0.300 232 I C -0.893 175.010 176.117 -0.356 0.000 1.017 232 I CA -0.937 60.114 61.300 -0.415 0.000 1.098 232 I CB 1.510 39.252 38.000 -0.429 0.000 1.279 232 I HN 0.726 nan 8.210 nan 0.000 0.437 233 H N 6.099 124.948 119.070 -0.369 0.000 2.541 233 H HA 0.358 4.914 4.556 0.000 0.000 0.316 233 H C -1.474 173.665 175.328 -0.314 0.000 1.043 233 H CA -0.581 55.322 56.048 -0.242 0.000 1.232 233 H CB 1.019 30.711 29.762 -0.116 0.000 1.406 233 H HN 0.432 nan 8.280 nan 0.000 0.469 234 Y N 1.530 121.920 120.300 0.150 0.000 2.419 234 Y HA 0.241 4.791 4.550 0.000 0.000 0.328 234 Y C 0.254 176.166 175.900 0.021 0.000 1.162 234 Y CA -0.759 57.362 58.100 0.035 0.000 1.174 234 Y CB 1.207 39.661 38.460 -0.009 0.000 1.228 234 Y HN 0.588 nan 8.280 nan 0.000 0.473 235 N N 0.902 119.661 118.700 0.099 0.000 2.314 235 N HA 0.352 5.092 4.740 0.000 0.000 0.294 235 N C -1.972 173.483 175.510 -0.092 0.000 1.029 235 N CA -0.803 52.285 53.050 0.063 0.000 0.845 235 N CB 1.472 39.992 38.487 0.054 0.000 1.321 235 N HN 0.419 nan 8.380 nan 0.000 0.481 236 Y N 1.608 121.949 120.300 0.068 0.000 2.328 236 Y HA 0.270 4.820 4.550 0.000 0.000 0.337 236 Y C 0.807 176.664 175.900 -0.071 0.000 1.008 236 Y CA -0.696 57.413 58.100 0.014 0.000 1.129 236 Y CB 1.167 39.633 38.460 0.010 0.000 1.185 236 Y HN 0.450 nan 8.280 nan 0.000 0.476 237 M N 1.922 121.532 119.600 0.017 0.000 2.419 237 M HA 0.209 4.689 4.480 0.000 0.000 0.252 237 M C -0.665 175.468 176.300 -0.278 0.000 1.143 237 M CA 0.139 55.370 55.300 -0.115 0.000 0.985 237 M CB -0.619 31.941 32.600 -0.065 0.000 1.489 237 M HN 0.507 nan 8.290 nan 0.000 0.484 238 C N -0.496 118.683 119.300 -0.202 0.000 2.994 238 C HA 0.556 5.016 4.460 0.000 0.000 0.305 238 C C -0.390 174.502 174.990 -0.163 0.000 1.251 238 C CA -1.016 57.861 59.018 -0.236 0.000 1.478 238 C CB 1.587 29.331 27.740 0.008 0.000 1.922 238 C HN 0.378 nan 8.230 nan 0.000 0.472 239 Y N 1.281 121.598 120.300 0.028 0.000 2.411 239 Y HA 0.080 4.630 4.550 0.000 0.000 0.333 239 Y C 1.834 177.770 175.900 0.060 0.000 1.186 239 Y CA 0.589 58.724 58.100 0.059 0.000 1.381 239 Y CB 0.628 39.141 38.460 0.088 0.000 1.273 239 Y HN 0.767 nan 8.280 nan 0.000 0.546 240 S N 0.666 116.491 115.700 0.209 0.000 2.420 240 S HA -0.209 4.261 4.470 0.000 0.000 0.237 240 S C 1.885 176.563 174.600 0.131 0.000 1.023 240 S CA 1.668 59.943 58.200 0.125 0.000 0.991 240 S CB -0.378 62.866 63.200 0.073 0.000 0.792 240 S HN 0.796 nan 8.310 nan 0.000 0.488 241 S N -0.515 115.280 115.700 0.158 0.000 2.593 241 S HA 0.111 4.581 4.470 0.000 0.000 0.217 241 S C 0.610 175.283 174.600 0.121 0.000 0.966 241 S CA -0.374 57.887 58.200 0.102 0.000 0.914 241 S CB -0.744 62.484 63.200 0.047 0.000 0.776 241 S HN 0.387 nan 8.310 nan 0.000 0.523 242 C N 3.807 123.223 119.300 0.193 0.000 2.592 242 C HA 0.218 4.678 4.460 0.000 0.000 0.408 242 C C 0.967 176.036 174.990 0.131 0.000 1.436 242 C CA -0.357 58.785 59.018 0.206 0.000 1.595 242 C CB -1.662 26.257 27.740 0.297 0.000 2.487 242 C HN 0.610 nan 8.230 nan 0.000 0.610 243 M N 3.503 123.160 119.600 0.094 0.000 2.248 243 M HA 0.262 4.742 4.480 0.000 0.000 0.345 243 M C 1.458 177.798 176.300 0.067 0.000 1.243 243 M CA 1.507 56.841 55.300 0.057 0.000 1.090 243 M CB 0.002 32.623 32.600 0.034 0.000 1.683 243 M HN 1.015 nan 8.290 nan 0.000 0.450 244 G N 1.793 110.621 108.800 0.047 0.000 2.184 244 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 244 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 244 G C 0.314 175.258 174.900 0.072 0.000 0.975 244 G CA 0.126 45.255 45.100 0.049 0.000 0.642 244 G HN 1.011 nan 8.290 nan 0.000 0.536 245 G N -0.979 107.879 108.800 0.096 0.000 3.414 245 G HA2 0.548 4.508 3.960 0.000 0.000 0.196 245 G HA3 0.548 4.508 3.960 0.000 0.000 0.196 245 G C 1.363 176.348 174.900 0.140 0.000 1.486 245 G CA 0.400 45.578 45.100 0.130 0.000 0.811 245 G HN 0.226 nan 8.290 nan 0.000 0.704 246 M N 0.017 119.726 119.600 0.182 0.000 2.202 246 M HA -0.035 4.445 4.480 0.000 0.000 0.262 246 M C 1.069 177.407 176.300 0.063 0.000 1.063 246 M CA 1.239 56.678 55.300 0.231 0.000 1.097 246 M CB -0.299 32.429 32.600 0.213 0.000 1.382 246 M HN 0.505 nan 8.290 nan 0.000 0.413 247 N N 1.550 120.280 118.700 0.050 0.000 2.714 247 N HA -0.225 4.515 4.740 0.000 0.000 0.253 247 N C -0.387 175.105 175.510 -0.031 0.000 1.024 247 N CA 1.139 54.188 53.050 -0.003 0.000 0.726 247 N CB -0.669 37.787 38.487 -0.052 0.000 0.908 247 N HN 0.552 nan 8.380 nan 0.000 0.542 248 R N -3.034 117.473 120.500 0.012 0.000 3.977 248 R HA -0.269 4.071 4.340 0.000 0.000 0.428 248 R C -0.318 175.976 176.300 -0.011 0.000 1.079 248 R CA 1.617 57.721 56.100 0.007 0.000 1.269 248 R CB -1.472 28.828 30.300 -0.001 0.000 1.856 248 R HN 0.545 nan 8.270 nan 0.000 0.551 249 R N 1.804 122.275 120.500 -0.048 0.000 2.340 249 R HA 0.227 4.567 4.340 0.000 0.000 0.300 249 R C -2.239 174.114 176.300 0.089 0.000 1.069 249 R CA -1.692 54.370 56.100 -0.065 0.000 0.984 249 R CB 0.437 30.506 30.300 -0.386 0.000 1.003 249 R HN -0.108 nan 8.270 nan 0.000 0.459 250 P HA 0.067 nan 4.420 nan 0.000 0.271 250 P C -0.465 176.899 177.300 0.106 0.000 1.216 250 P CA -0.069 63.066 63.100 0.059 0.000 0.776 250 P CB 0.543 32.261 31.700 0.029 0.000 0.881 251 I N -0.662 119.907 120.570 -0.002 0.000 2.957 251 I HA 0.641 4.811 4.170 0.000 0.000 0.310 251 I C -1.045 174.995 176.117 -0.128 0.000 1.063 251 I CA -1.411 59.842 61.300 -0.080 0.000 1.033 251 I CB 1.678 39.568 38.000 -0.183 0.000 1.230 251 I HN 0.033 nan 8.210 nan 0.000 0.447 252 L N 1.634 122.762 121.223 -0.159 0.000 2.342 252 L HA 0.573 4.913 4.340 0.000 0.000 0.271 252 L C -0.347 176.339 176.870 -0.307 0.000 1.008 252 L CA -0.595 54.115 54.840 -0.217 0.000 0.818 252 L CB 2.160 44.137 42.059 -0.138 0.000 1.296 252 L HN 0.626 nan 8.230 nan 0.000 0.427 253 T N 2.998 117.220 114.554 -0.553 0.000 2.767 253 T HA 0.578 4.928 4.350 0.000 0.000 0.288 253 T C -0.119 174.312 174.700 -0.449 0.000 0.963 253 T CA -0.200 61.555 62.100 -0.575 0.000 1.019 253 T CB 0.727 69.055 68.868 -0.901 0.000 0.923 253 T HN 0.251 nan 8.240 nan 0.000 0.468 254 I N 4.470 124.910 120.570 -0.217 0.000 2.339 254 I HA 0.361 4.531 4.170 0.000 0.000 0.290 254 I C -0.381 175.734 176.117 -0.003 0.000 0.994 254 I CA -0.863 60.394 61.300 -0.071 0.000 1.191 254 I CB 1.084 39.062 38.000 -0.037 0.000 1.343 254 I HN 0.328 nan 8.210 nan 0.000 0.458 255 I N 5.463 126.106 120.570 0.123 0.000 2.339 255 I HA 0.322 4.492 4.170 0.000 0.000 0.290 255 I C 0.142 176.401 176.117 0.237 0.000 0.994 255 I CA -0.209 61.216 61.300 0.209 0.000 1.191 255 I CB 1.295 39.518 38.000 0.372 0.000 1.343 255 I HN 0.482 nan 8.210 nan 0.000 0.458 256 T N 7.046 121.667 114.554 0.112 0.000 2.792 256 T HA 0.456 4.806 4.350 0.000 0.000 0.280 256 T C -0.333 174.273 174.700 -0.157 0.000 0.990 256 T CA -0.453 61.660 62.100 0.022 0.000 0.960 256 T CB 1.816 70.691 68.868 0.011 0.000 0.939 256 T HN 0.297 nan 8.240 nan 0.000 0.439 257 L N 4.744 125.714 121.223 -0.422 0.000 2.292 257 L HA 0.525 4.865 4.340 0.000 0.000 0.284 257 L C 0.051 176.777 176.870 -0.240 0.000 1.065 257 L CA 0.079 54.593 54.840 -0.545 0.000 0.806 257 L CB 0.296 41.707 42.059 -1.080 0.000 1.175 257 L HN 0.745 nan 8.230 nan 0.000 0.431 258 E N 1.895 121.992 120.200 -0.171 0.000 2.393 258 E HA 0.487 4.837 4.350 0.000 0.000 0.273 258 E C -1.497 175.054 176.600 -0.082 0.000 0.918 258 E CA -1.029 55.318 56.400 -0.088 0.000 0.773 258 E CB 1.436 31.100 29.700 -0.061 0.000 1.275 258 E HN 0.570 nan 8.360 nan 0.000 0.451 259 D N 0.560 120.935 120.400 -0.042 0.000 2.447 259 D HA -0.000 4.640 4.640 0.000 0.000 0.265 259 D C 1.015 177.290 176.300 -0.041 0.000 1.250 259 D CA -0.130 53.847 54.000 -0.039 0.000 1.046 259 D CB 0.568 41.367 40.800 -0.003 0.000 1.095 259 D HN 0.422 nan 8.370 nan 0.000 0.555 260 S N -1.275 114.403 115.700 -0.037 0.000 2.474 260 S HA -0.116 4.354 4.470 0.000 0.000 0.235 260 S C 1.517 176.101 174.600 -0.027 0.000 0.997 260 S CA 0.645 58.824 58.200 -0.035 0.000 0.949 260 S CB -0.529 62.651 63.200 -0.032 0.000 0.766 260 S HN 0.374 nan 8.310 nan 0.000 0.517 261 S N 0.419 116.107 115.700 -0.020 0.000 2.548 261 S HA 0.452 4.922 4.470 0.000 0.000 0.215 261 S C 1.474 176.064 174.600 -0.018 0.000 0.976 261 S CA 0.342 58.532 58.200 -0.016 0.000 0.908 261 S CB 0.086 63.280 63.200 -0.010 0.000 0.781 261 S HN 1.015 nan 8.310 nan 0.000 0.519 262 G N 2.217 111.004 108.800 -0.023 0.000 2.157 262 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 262 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 262 G C -0.221 174.668 174.900 -0.018 0.000 0.979 262 G CA -0.451 44.635 45.100 -0.024 0.000 0.650 262 G HN 0.443 nan 8.290 nan 0.000 0.529 263 N N 0.191 118.884 118.700 -0.011 0.000 2.492 263 N HA 0.337 5.077 4.740 0.000 0.000 0.260 263 N C 0.433 175.947 175.510 0.007 0.000 1.215 263 N CA -0.279 52.770 53.050 -0.002 0.000 0.923 263 N CB 1.372 39.864 38.487 0.009 0.000 1.092 263 N HN 0.408 nan 8.380 nan 0.000 0.448 264 L N 2.264 123.494 121.223 0.012 0.000 2.462 264 L HA 0.061 4.401 4.340 0.000 0.000 0.272 264 L C 0.720 177.652 176.870 0.103 0.000 1.166 264 L CA 0.456 55.318 54.840 0.036 0.000 0.880 264 L CB 0.196 42.263 42.059 0.014 0.000 1.142 264 L HN 0.552 nan 8.230 nan 0.000 0.473 265 L N 4.535 125.821 121.223 0.105 0.000 2.500 265 L HA 0.503 4.843 4.340 0.000 0.000 0.219 265 L C 0.901 177.905 176.870 0.224 0.000 1.057 265 L CA 0.315 55.261 54.840 0.177 0.000 0.854 265 L CB 0.077 42.204 42.059 0.114 0.000 1.078 265 L HN 0.803 nan 8.230 nan 0.000 0.480 266 G N -0.061 108.833 108.800 0.156 0.000 2.632 266 G HA2 0.566 4.526 3.960 0.000 0.000 0.292 266 G HA3 0.566 4.526 3.960 0.000 0.000 0.292 266 G C -1.887 173.189 174.900 0.294 0.000 1.465 266 G CA -0.478 44.767 45.100 0.243 0.000 0.824 266 G HN -0.116 nan 8.290 nan 0.000 0.509 267 R N 0.473 121.261 120.500 0.480 0.000 2.626 267 R HA 0.586 4.926 4.340 0.000 0.000 0.274 267 R C -2.189 174.350 176.300 0.397 0.000 1.031 267 R CA -0.634 55.709 56.100 0.404 0.000 0.898 267 R CB 2.507 32.975 30.300 0.279 0.000 1.222 267 R HN 0.576 nan 8.270 nan 0.000 0.455 268 D N 0.340 120.956 120.400 0.361 0.000 2.596 268 D HA 0.519 5.159 4.640 0.000 0.000 0.262 268 D C -1.640 174.804 176.300 0.240 0.000 1.210 268 D CA 0.002 54.149 54.000 0.246 0.000 0.873 268 D CB 2.458 43.341 40.800 0.139 0.000 1.408 268 D HN 0.575 nan 8.370 nan 0.000 0.441 269 S N -0.329 115.520 115.700 0.249 0.000 2.588 269 S HA 0.849 5.319 4.470 0.000 0.000 0.269 269 S C -1.421 173.390 174.600 0.351 0.000 1.157 269 S CA -0.918 57.401 58.200 0.198 0.000 0.824 269 S CB 1.438 64.681 63.200 0.071 0.000 1.126 269 S HN 0.546 nan 8.310 nan 0.000 0.464 270 F N -1.330 118.693 119.950 0.122 0.000 2.665 270 F HA 0.723 5.250 4.527 0.000 0.000 0.308 270 F C -0.756 175.061 175.800 0.029 0.000 1.112 270 F CA -0.955 57.113 58.000 0.112 0.000 0.972 270 F CB 0.995 40.106 39.000 0.185 0.000 1.295 270 F HN 0.818 nan 8.300 nan 0.000 0.440 271 E N 1.626 121.881 120.200 0.092 0.000 2.383 271 E HA 0.587 4.937 4.350 0.000 0.000 0.264 271 E C -1.420 175.138 176.600 -0.069 0.000 1.050 271 E CA -0.555 55.809 56.400 -0.060 0.000 0.896 271 E CB 1.456 31.114 29.700 -0.070 0.000 0.982 271 E HN 0.610 nan 8.360 nan 0.000 0.424 272 V N 4.109 123.899 119.914 -0.205 0.000 2.709 272 V HA 0.440 4.560 4.120 0.000 0.000 0.308 272 V C -0.453 175.439 176.094 -0.337 0.000 1.062 272 V CA -0.802 61.321 62.300 -0.295 0.000 0.901 272 V CB 1.842 33.390 31.823 -0.458 0.000 1.003 272 V HN 0.671 nan 8.190 nan 0.000 0.425 273 R N 3.029 123.278 120.500 -0.419 0.000 2.476 273 R HA 0.732 5.072 4.340 0.000 0.000 0.305 273 R C -1.909 174.308 176.300 -0.138 0.000 0.965 273 R CA -0.416 55.524 56.100 -0.267 0.000 0.867 273 R CB 1.986 32.105 30.300 -0.302 0.000 1.176 273 R HN 0.534 nan 8.270 nan 0.000 0.447 274 V N 5.449 125.335 119.914 -0.047 0.000 2.350 274 V HA 0.402 4.523 4.120 0.000 0.000 0.276 274 V C 0.230 176.466 176.094 0.236 0.000 1.028 274 V CA -0.467 61.860 62.300 0.045 0.000 0.860 274 V CB 0.386 32.209 31.823 -0.000 0.000 0.990 274 V HN 0.992 nan 8.190 nan 0.000 0.453 275 C N 2.573 122.046 119.300 0.288 0.000 3.323 275 C HA 0.898 5.358 4.460 0.000 0.000 0.324 275 C C 1.403 176.583 174.990 0.316 0.000 1.428 275 C CA -0.120 59.086 59.018 0.314 0.000 1.368 275 C CB 1.356 29.218 27.740 0.204 0.000 1.731 275 C HN 0.837 nan 8.230 nan 0.000 0.455 276 A N -0.606 122.316 122.820 0.169 0.000 1.897 276 A HA 0.171 4.491 4.320 0.000 0.000 0.215 276 A C 1.135 178.787 177.584 0.113 0.000 1.181 276 A CA 1.696 53.817 52.037 0.139 0.000 0.620 276 A CB -0.568 18.436 19.000 0.006 0.000 0.821 276 A HN 1.361 nan 8.150 nan 0.000 0.443 277 C N 0.416 119.765 119.300 0.082 0.000 2.816 277 C HA 0.562 5.022 4.460 0.000 0.000 0.255 277 C C -1.737 173.282 174.990 0.048 0.000 1.141 277 C CA -1.725 57.326 59.018 0.054 0.000 1.554 277 C CB 0.187 27.939 27.740 0.021 0.000 1.778 277 C HN 0.326 nan 8.230 nan 0.000 0.429 278 P HA -0.063 nan 4.420 nan 0.000 0.215 278 P C 1.662 178.907 177.300 -0.093 0.000 1.153 278 P CA 2.006 65.158 63.100 0.087 0.000 0.853 278 P CB 0.110 31.899 31.700 0.148 0.000 0.788 279 G N -0.078 108.685 108.800 -0.061 0.000 2.476 279 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 279 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 279 G C 1.800 176.608 174.900 -0.153 0.000 1.164 279 G CA 0.846 45.884 45.100 -0.103 0.000 0.768 279 G HN 0.222 nan 8.290 nan 0.000 0.560 280 R N 0.116 120.552 120.500 -0.107 0.000 2.075 280 R HA -0.062 4.278 4.340 0.000 0.000 0.232 280 R C 2.047 178.256 176.300 -0.152 0.000 1.126 280 R CA 1.529 57.567 56.100 -0.103 0.000 0.963 280 R CB -0.214 30.054 30.300 -0.053 0.000 0.858 280 R HN 0.202 nan 8.270 nan 0.000 0.435 281 D N -0.106 120.191 120.400 -0.171 0.000 2.178 281 D HA -0.163 4.477 4.640 0.000 0.000 0.202 281 D C 1.854 177.838 176.300 -0.527 0.000 0.974 281 D CA 0.901 54.785 54.000 -0.193 0.000 0.841 281 D CB -0.164 40.645 40.800 0.015 0.000 0.953 281 D HN 0.256 nan 8.370 nan 0.000 0.478 282 R N 0.879 120.809 120.500 -0.949 0.000 2.062 282 R HA -0.047 4.293 4.340 0.000 0.000 0.231 282 R C 2.205 178.222 176.300 -0.471 0.000 1.136 282 R CA 0.974 56.373 56.100 -1.168 0.000 0.948 282 R CB 0.079 29.771 30.300 -1.014 0.000 0.845 282 R HN 0.049 nan 8.270 nan 0.000 0.430 283 R N -0.361 119.955 120.500 -0.307 0.000 2.103 283 R HA -0.127 4.213 4.340 0.000 0.000 0.242 283 R C 2.307 178.529 176.300 -0.130 0.000 1.142 283 R CA 2.208 58.205 56.100 -0.171 0.000 0.960 283 R CB -0.584 29.642 30.300 -0.123 0.000 0.858 283 R HN 0.337 nan 8.270 nan 0.000 0.439 284 T N 0.992 115.469 114.554 -0.130 0.000 2.674 284 T HA -0.143 4.207 4.350 0.000 0.000 0.265 284 T C 1.621 176.290 174.700 -0.052 0.000 1.039 284 T CA 1.444 63.499 62.100 -0.075 0.000 1.150 284 T CB -0.159 68.676 68.868 -0.056 0.000 0.864 284 T HN 0.398 nan 8.240 nan 0.000 0.427 285 E N 0.951 121.119 120.200 -0.053 0.000 2.153 285 E HA -0.139 4.211 4.350 0.000 0.000 0.194 285 E C 2.341 178.940 176.600 -0.002 0.000 0.988 285 E CA 0.913 57.323 56.400 0.016 0.000 0.811 285 E CB -0.128 29.654 29.700 0.136 0.000 0.746 285 E HN 0.620 nan 8.360 nan 0.000 0.466 286 E N 0.797 120.969 120.200 -0.046 0.000 2.072 286 E HA -0.201 4.149 4.350 0.000 0.000 0.191 286 E C 2.065 178.645 176.600 -0.033 0.000 0.985 286 E CA 0.860 57.235 56.400 -0.042 0.000 0.801 286 E CB -0.006 29.651 29.700 -0.071 0.000 0.750 286 E HN 0.097 nan 8.360 nan 0.000 0.452 287 E N 1.549 121.725 120.200 -0.041 0.000 2.070 287 E HA -0.221 4.129 4.350 0.000 0.000 0.197 287 E C 1.734 178.324 176.600 -0.017 0.000 1.004 287 E CA 1.581 57.963 56.400 -0.030 0.000 0.805 287 E CB -0.143 29.537 29.700 -0.033 0.000 0.744 287 E HN 0.097 nan 8.360 nan 0.000 0.451 288 N N 0.168 118.861 118.700 -0.013 0.000 2.018 288 N HA -0.194 4.546 4.740 0.000 0.000 0.196 288 N C 1.772 177.281 175.510 -0.001 0.000 1.043 288 N CA 1.410 54.458 53.050 -0.003 0.000 0.856 288 N CB -0.798 37.692 38.487 0.005 0.000 1.042 288 N HN 0.234 nan 8.380 nan 0.000 0.423 289 L N 1.501 122.724 121.223 0.000 0.000 2.081 289 L HA -0.141 4.199 4.340 0.000 0.000 0.212 289 L C 0.984 177.852 176.870 -0.002 0.000 1.080 289 L CA 1.500 56.340 54.840 0.001 0.000 0.754 289 L CB -0.256 41.804 42.059 0.001 0.000 0.893 289 L HN 0.112 nan 8.230 nan 0.000 0.433 290 R N 0.000 120.496 120.500 -0.007 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 290 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535