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 3d0a_1_C DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQRMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRSPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EEN 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.586 174.600 -0.023 0.000 1.055 96 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 96 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 97 V N 5.174 125.081 119.914 -0.012 0.000 2.617 97 V HA 0.208 4.344 4.120 0.026 0.000 0.304 97 V C -1.841 174.246 176.094 -0.012 0.000 1.040 97 V CA -0.602 61.693 62.300 -0.008 0.000 1.149 97 V CB -0.034 31.790 31.823 0.002 0.000 0.914 97 V HN 0.743 nan 8.190 nan 0.000 0.487 98 P HA 0.052 nan 4.420 nan 0.000 0.266 98 P C -0.012 177.286 177.300 -0.004 0.000 1.195 98 P CA 0.208 63.301 63.100 -0.012 0.000 0.768 98 P CB 0.397 32.087 31.700 -0.017 0.000 0.838 99 S N 1.748 117.450 115.700 0.003 0.000 2.552 99 S HA -0.033 4.452 4.470 0.026 0.000 0.289 99 S C 0.894 175.507 174.600 0.023 0.000 1.304 99 S CA -0.073 58.134 58.200 0.011 0.000 1.063 99 S CB -0.006 63.201 63.200 0.012 0.000 0.848 99 S HN 0.564 nan 8.310 nan 0.000 0.499 100 Q N 2.944 122.759 119.800 0.024 0.000 2.179 100 Q HA 0.314 4.669 4.340 0.026 0.000 0.213 100 Q C 0.056 176.088 176.000 0.053 0.000 0.833 100 Q CA -0.432 55.391 55.803 0.032 0.000 0.990 100 Q CB 0.085 28.832 28.738 0.015 0.000 1.132 100 Q HN 0.550 nan 8.270 nan 0.000 0.493 101 K N 2.008 122.442 120.400 0.057 0.000 2.383 101 K HA 0.117 4.453 4.320 0.026 0.000 0.286 101 K C -0.703 175.967 176.600 0.116 0.000 1.051 101 K CA -0.020 56.308 56.287 0.069 0.000 0.974 101 K CB 0.724 33.253 32.500 0.048 0.000 0.968 101 K HN 0.052 nan 8.250 nan 0.000 0.475 102 T N 4.055 118.677 114.554 0.113 0.000 2.934 102 T HA -0.056 4.309 4.350 0.026 0.000 0.306 102 T C -0.842 173.989 174.700 0.219 0.000 1.042 102 T CA 0.507 62.689 62.100 0.137 0.000 1.145 102 T CB 0.010 68.932 68.868 0.090 0.000 0.982 102 T HN 0.466 nan 8.240 nan 0.000 0.544 103 Y N 2.415 122.766 120.300 0.085 0.000 2.325 103 Y HA 0.265 4.830 4.550 0.026 0.000 0.336 103 Y C 0.709 176.694 175.900 0.142 0.000 1.130 103 Y CA -1.047 57.110 58.100 0.095 0.000 1.264 103 Y CB 0.470 38.986 38.460 0.093 0.000 1.128 103 Y HN 0.677 nan 8.280 nan 0.000 0.469 104 Q N 3.973 123.715 119.800 -0.097 0.000 2.167 104 Q HA 0.215 4.571 4.340 0.026 0.000 0.202 104 Q C 1.164 176.977 176.000 -0.313 0.000 0.970 104 Q CA 1.044 56.773 55.803 -0.123 0.000 0.855 104 Q CB 0.118 28.829 28.738 -0.044 0.000 0.911 104 Q HN 1.022 nan 8.270 nan 0.000 0.438 105 G N 0.129 108.521 108.800 -0.679 0.000 2.782 105 G HA2 -0.290 3.686 3.960 0.026 0.000 0.228 105 G HA3 -0.290 3.686 3.960 0.026 0.000 0.228 105 G C 0.377 175.107 174.900 -0.284 0.000 1.372 105 G CA -0.165 44.465 45.100 -0.783 0.000 0.862 105 G HN 0.201 nan 8.290 nan 0.000 0.547 106 S N -0.684 114.849 115.700 -0.279 0.000 2.442 106 S HA -0.071 4.415 4.470 0.026 0.000 0.236 106 S C 1.638 175.914 174.600 -0.540 0.000 1.007 106 S CA 2.342 60.300 58.200 -0.404 0.000 0.965 106 S CB -0.239 62.630 63.200 -0.552 0.000 0.773 106 S HN 0.513 nan 8.310 nan 0.000 0.504 107 Y N 0.612 120.866 120.300 -0.077 0.000 2.457 107 Y HA 0.359 4.925 4.550 0.027 0.000 0.263 107 Y C 1.634 177.535 175.900 0.002 0.000 1.164 107 Y CA -0.331 57.737 58.100 -0.053 0.000 1.274 107 Y CB -0.356 38.037 38.460 -0.112 0.000 1.097 107 Y HN 0.241 nan 8.280 nan 0.000 0.523 108 G N 1.159 110.004 108.800 0.076 0.000 2.298 108 G HA2 -0.341 3.635 3.960 0.026 0.000 0.287 108 G HA3 -0.341 3.635 3.960 0.026 0.000 0.287 108 G C -0.210 174.790 174.900 0.167 0.000 1.075 108 G CA -0.164 44.985 45.100 0.082 0.000 0.960 108 G HN 0.301 nan 8.290 nan 0.000 0.502 109 F N 2.454 122.403 119.950 -0.000 0.000 2.472 109 F HA 0.639 5.181 4.527 0.026 0.000 0.364 109 F C 0.674 176.498 175.800 0.040 0.000 1.090 109 F CA -1.173 56.844 58.000 0.028 0.000 1.188 109 F CB 0.494 39.486 39.000 -0.014 0.000 1.105 109 F HN 0.303 nan 8.300 nan 0.000 0.536 110 R N 6.433 126.767 120.500 -0.276 0.000 2.867 110 R HA 0.579 4.935 4.340 0.026 0.000 0.268 110 R C -1.364 174.700 176.300 -0.393 0.000 1.014 110 R CA -1.139 54.731 56.100 -0.382 0.000 0.946 110 R CB 1.505 31.702 30.300 -0.171 0.000 1.208 110 R HN 0.663 nan 8.270 nan 0.000 0.477 111 L N 0.247 121.256 121.223 -0.357 0.000 2.334 111 L HA 0.714 5.070 4.340 0.026 0.000 0.275 111 L C 0.711 177.342 176.870 -0.399 0.000 1.036 111 L CA -0.750 53.892 54.840 -0.330 0.000 0.807 111 L CB 1.869 43.707 42.059 -0.367 0.000 1.231 111 L HN 0.777 nan 8.230 nan 0.000 0.438 112 G N 0.921 109.434 108.800 -0.479 0.000 2.574 112 G HA2 0.759 4.735 3.960 0.026 0.000 0.299 112 G HA3 0.759 4.735 3.960 0.026 0.000 0.299 112 G C -1.611 172.729 174.900 -0.934 0.000 1.298 112 G CA -0.323 44.506 45.100 -0.452 0.000 0.952 112 G HN 0.283 nan 8.290 nan 0.000 0.477 113 F N -0.766 118.980 119.950 -0.340 0.000 2.603 113 F HA 0.535 5.077 4.527 0.025 0.000 0.317 113 F C 0.348 175.870 175.800 -0.463 0.000 1.066 113 F CA -0.941 56.801 58.000 -0.429 0.000 0.941 113 F CB 1.840 40.380 39.000 -0.767 0.000 1.291 113 F HN 0.172 nan 8.300 nan 0.000 0.472 114 L N 1.302 122.450 121.223 -0.126 0.000 2.439 114 L HA 0.208 4.564 4.340 0.026 0.000 0.269 114 L C -0.624 176.076 176.870 -0.283 0.000 1.179 114 L CA -0.273 54.460 54.840 -0.178 0.000 0.828 114 L CB 0.347 42.406 42.059 -0.001 0.000 1.106 114 L HN 0.602 nan 8.230 nan 0.000 0.467 115 H N 0.046 119.202 119.070 0.143 0.000 2.700 115 H HA 0.125 4.697 4.556 0.027 0.000 0.269 115 H C 0.542 175.929 175.328 0.098 0.000 1.222 115 H CA -0.287 55.842 56.048 0.135 0.000 1.254 115 H CB 0.688 30.518 29.762 0.113 0.000 1.413 115 H HN 0.571 nan 8.280 nan 0.000 0.507 116 S N 1.498 117.287 115.700 0.148 0.000 2.540 116 S HA 0.350 4.836 4.470 0.026 0.000 0.218 116 S C 1.304 175.950 174.600 0.076 0.000 0.977 116 S CA -0.008 58.252 58.200 0.100 0.000 0.918 116 S CB 0.234 63.482 63.200 0.080 0.000 0.806 116 S HN 0.916 nan 8.310 nan 0.000 0.496 117 G N 1.613 110.460 108.800 0.078 0.000 2.698 117 G HA2 -0.198 3.778 3.960 0.026 0.000 0.233 117 G HA3 -0.198 3.778 3.960 0.026 0.000 0.233 117 G C 0.164 175.067 174.900 0.005 0.000 1.352 117 G CA 0.205 45.327 45.100 0.037 0.000 0.879 117 G HN 1.244 nan 8.290 nan 0.000 0.567 118 T N -2.466 112.077 114.554 -0.018 0.000 3.339 118 T HA 0.729 5.095 4.350 0.026 0.000 0.292 118 T C 0.859 175.537 174.700 -0.037 0.000 1.012 118 T CA 1.254 63.325 62.100 -0.049 0.000 0.937 118 T CB 0.356 69.171 68.868 -0.088 0.000 1.164 118 T HN 2.282 nan 8.240 nan 0.000 0.509 119 A N 1.939 124.750 122.820 -0.015 0.000 2.587 119 A HA 0.207 4.542 4.320 0.026 0.000 0.235 119 A C 1.747 179.323 177.584 -0.013 0.000 1.044 119 A CA 0.262 52.293 52.037 -0.010 0.000 0.754 119 A CB 0.116 19.117 19.000 0.002 0.000 0.968 119 A HN 0.617 nan 8.150 nan 0.000 0.509 120 K N 1.160 121.552 120.400 -0.013 0.000 2.077 120 K HA -0.172 4.164 4.320 0.026 0.000 0.213 120 K C 0.715 177.315 176.600 -0.001 0.000 1.051 120 K CA 2.139 58.418 56.287 -0.013 0.000 0.929 120 K CB -0.115 32.382 32.500 -0.006 0.000 0.715 120 K HN 0.613 nan 8.250 nan 0.000 0.451 121 S N 0.581 116.287 115.700 0.010 0.000 2.624 121 S HA 0.127 4.613 4.470 0.026 0.000 0.246 121 S C -0.447 174.169 174.600 0.027 0.000 1.072 121 S CA -0.526 57.687 58.200 0.022 0.000 1.045 121 S CB 0.945 64.160 63.200 0.024 0.000 0.851 121 S HN 0.250 nan 8.310 nan 0.000 0.480 122 V N 1.999 121.927 119.914 0.023 0.000 3.061 122 V HA -0.038 4.098 4.120 0.026 0.000 0.306 122 V C 1.468 177.590 176.094 0.046 0.000 1.118 122 V CA 1.267 63.585 62.300 0.031 0.000 1.231 122 V CB 0.983 32.823 31.823 0.028 0.000 0.956 122 V HN 0.547 nan 8.190 nan 0.000 0.499 123 T N 4.230 118.813 114.554 0.049 0.000 2.737 123 T HA -0.035 4.331 4.350 0.026 0.000 0.265 123 T C 0.401 175.150 174.700 0.082 0.000 1.038 123 T CA 1.616 63.751 62.100 0.058 0.000 1.144 123 T CB -0.103 68.792 68.868 0.044 0.000 0.866 123 T HN 0.806 nan 8.240 nan 0.000 0.434 124 C N 1.347 120.701 119.300 0.089 0.000 2.608 124 C HA 0.705 5.181 4.460 0.026 0.000 0.325 124 C C -0.507 174.556 174.990 0.122 0.000 1.147 124 C CA -0.547 58.543 59.018 0.120 0.000 1.359 124 C CB 1.030 28.846 27.740 0.128 0.000 1.912 124 C HN 0.382 nan 8.230 nan 0.000 0.466 125 T N 3.755 118.401 114.554 0.154 0.000 2.916 125 T HA 0.622 4.987 4.350 0.026 0.000 0.305 125 T C -1.888 172.943 174.700 0.219 0.000 1.119 125 T CA -0.225 61.964 62.100 0.149 0.000 1.008 125 T CB 1.412 70.323 68.868 0.072 0.000 1.129 125 T HN 0.753 nan 8.240 nan 0.000 0.480 126 Y N 2.778 123.097 120.300 0.033 0.000 2.393 126 Y HA 0.668 5.233 4.550 0.025 0.000 0.341 126 Y C -0.276 175.634 175.900 0.015 0.000 0.988 126 Y CA -0.769 57.299 58.100 -0.053 0.000 1.078 126 Y CB 1.943 40.239 38.460 -0.274 0.000 1.203 126 Y HN 0.545 nan 8.280 nan 0.000 0.453 127 S N 8.143 123.468 115.700 -0.625 0.000 2.423 127 S HA 0.373 4.859 4.470 0.026 0.000 0.317 127 S C -2.115 171.962 174.600 -0.871 0.000 1.065 127 S CA -1.706 56.192 58.200 -0.502 0.000 1.111 127 S CB 0.850 63.980 63.200 -0.117 0.000 0.968 127 S HN 0.660 nan 8.310 nan 0.000 0.474 128 P HA -0.019 nan 4.420 nan 0.000 0.217 128 P C 1.436 178.649 177.300 -0.145 0.000 1.150 128 P CA 1.167 64.115 63.100 -0.253 0.000 0.832 128 P CB 0.039 31.759 31.700 0.032 0.000 0.787 129 A N -0.614 122.135 122.820 -0.119 0.000 1.940 129 A HA -0.152 4.184 4.320 0.026 0.000 0.219 129 A C 2.047 179.595 177.584 -0.061 0.000 1.176 129 A CA 1.591 53.589 52.037 -0.065 0.000 0.631 129 A CB -1.524 17.444 19.000 -0.053 0.000 0.814 129 A HN 0.182 nan 8.150 nan 0.000 0.446 130 L N -1.828 119.337 121.223 -0.097 0.000 2.616 130 L HA 0.131 4.487 4.340 0.026 0.000 0.229 130 L C 0.640 177.464 176.870 -0.078 0.000 1.110 130 L CA 0.199 55.003 54.840 -0.060 0.000 0.884 130 L CB -0.152 41.903 42.059 -0.006 0.000 1.115 130 L HN 0.488 nan 8.230 nan 0.000 0.481 131 N N 2.104 120.715 118.700 -0.149 0.000 2.688 131 N HA -0.260 4.496 4.740 0.026 0.000 0.258 131 N C -0.259 175.237 175.510 -0.024 0.000 1.016 131 N CA 0.806 53.831 53.050 -0.041 0.000 0.747 131 N CB -0.654 37.912 38.487 0.132 0.000 0.895 131 N HN 0.411 nan 8.380 nan 0.000 0.543 132 K N 0.977 121.223 120.400 -0.257 0.000 2.507 132 K HA 0.341 4.677 4.320 0.026 0.000 0.251 132 K C -0.576 175.905 176.600 -0.198 0.000 0.943 132 K CA -0.745 55.432 56.287 -0.184 0.000 0.794 132 K CB 0.878 33.237 32.500 -0.234 0.000 1.188 132 K HN 0.313 nan 8.250 nan 0.000 0.428 133 M N 4.887 124.440 119.600 -0.079 0.000 2.188 133 M HA 0.381 4.877 4.480 0.026 0.000 0.357 133 M C -1.603 174.549 176.300 -0.247 0.000 1.204 133 M CA -0.331 54.955 55.300 -0.022 0.000 1.095 133 M CB 0.435 33.072 32.600 0.061 0.000 1.604 133 M HN 0.525 nan 8.290 nan 0.000 0.464 134 F N 5.079 125.010 119.950 -0.031 0.000 2.426 134 F HA 0.564 5.105 4.527 0.024 0.000 0.348 134 F C 0.026 175.818 175.800 -0.013 0.000 1.124 134 F CA -0.499 57.480 58.000 -0.036 0.000 1.008 134 F CB 1.324 40.303 39.000 -0.034 0.000 1.139 134 F HN 0.788 nan 8.300 nan 0.000 0.452 135 C N 1.015 120.370 119.300 0.092 0.000 3.241 135 C HA 0.684 5.160 4.460 0.026 0.000 0.312 135 C C -1.000 174.038 174.990 0.080 0.000 1.350 135 C CA -1.081 57.992 59.018 0.091 0.000 1.415 135 C CB 1.451 29.239 27.740 0.080 0.000 1.770 135 C HN 0.807 nan 8.230 nan 0.000 0.466 136 Q N 0.755 120.613 119.800 0.096 0.000 2.222 136 Q HA 0.489 4.845 4.340 0.026 0.000 0.252 136 Q C -0.404 175.654 176.000 0.096 0.000 0.926 136 Q CA -0.574 55.280 55.803 0.085 0.000 0.899 136 Q CB 1.819 30.602 28.738 0.076 0.000 1.250 136 Q HN 0.763 nan 8.270 nan 0.000 0.441 137 L N 1.868 123.137 121.223 0.076 0.000 2.601 137 L HA -0.115 4.241 4.340 0.026 0.000 0.277 137 L C 0.605 177.511 176.870 0.061 0.000 1.219 137 L CA 1.095 55.970 54.840 0.059 0.000 0.915 137 L CB 0.082 42.144 42.059 0.005 0.000 1.160 137 L HN 1.047 nan 8.230 nan 0.000 0.494 138 A N 2.513 125.377 122.820 0.073 0.000 3.396 138 A HA -0.211 4.125 4.320 0.026 0.000 0.267 138 A C 0.630 178.257 177.584 0.072 0.000 1.139 138 A CA 1.467 53.541 52.037 0.061 0.000 1.115 138 A CB -1.617 17.401 19.000 0.031 0.000 1.133 138 A HN 0.655 nan 8.150 nan 0.000 0.920 139 K N 0.548 121.002 120.400 0.090 0.000 2.090 139 K HA 0.476 4.812 4.320 0.026 0.000 0.249 139 K C 0.178 176.830 176.600 0.085 0.000 0.995 139 K CA -0.055 56.274 56.287 0.070 0.000 0.914 139 K CB 0.413 32.952 32.500 0.065 0.000 1.057 139 K HN 0.316 nan 8.250 nan 0.000 0.462 140 T N 1.201 115.772 114.554 0.028 0.000 2.867 140 T HA 0.024 4.390 4.350 0.026 0.000 0.297 140 T C -0.018 174.719 174.700 0.062 0.000 0.989 140 T CA 0.078 62.169 62.100 -0.013 0.000 1.159 140 T CB -0.296 68.452 68.868 -0.199 0.000 0.928 140 T HN 0.442 nan 8.240 nan 0.000 0.538 141 C N 7.522 126.922 119.300 0.167 0.000 2.362 141 C HA 0.395 4.871 4.460 0.026 0.000 0.309 141 C C -2.304 172.870 174.990 0.307 0.000 1.110 141 C CA -1.785 57.396 59.018 0.272 0.000 1.485 141 C CB 0.010 28.028 27.740 0.465 0.000 1.949 141 C HN 0.634 nan 8.230 nan 0.000 0.419 142 P HA 0.382 nan 4.420 nan 0.000 0.280 142 P C -0.706 176.717 177.300 0.203 0.000 1.244 142 P CA 0.030 63.293 63.100 0.272 0.000 0.784 142 P CB 0.931 32.763 31.700 0.219 0.000 0.913 143 V N 4.297 124.310 119.914 0.165 0.000 2.588 143 V HA 0.308 4.444 4.120 0.026 0.000 0.304 143 V C -0.003 176.046 176.094 -0.076 0.000 1.042 143 V CA -0.581 61.716 62.300 -0.006 0.000 0.877 143 V CB 1.644 33.614 31.823 0.246 0.000 0.996 143 V HN 0.453 nan 8.190 nan 0.000 0.425 144 Q N 4.164 123.833 119.800 -0.217 0.000 2.256 144 Q HA 0.671 5.026 4.340 0.026 0.000 0.257 144 Q C -1.174 174.827 176.000 0.002 0.000 0.936 144 Q CA -0.507 55.230 55.803 -0.110 0.000 0.903 144 Q CB 2.307 31.042 28.738 -0.004 0.000 1.263 144 Q HN 0.606 nan 8.270 nan 0.000 0.440 145 L N 2.252 123.492 121.223 0.028 0.000 2.272 145 L HA 0.459 4.815 4.340 0.026 0.000 0.289 145 L C -1.070 175.876 176.870 0.127 0.000 1.032 145 L CA -0.606 54.383 54.840 0.247 0.000 0.810 145 L CB 0.447 42.712 42.059 0.342 0.000 1.205 145 L HN 0.509 nan 8.230 nan 0.000 0.422 146 W N 3.890 125.254 121.300 0.107 0.000 2.475 146 W HA 0.615 5.290 4.660 0.026 0.000 0.317 146 W C -0.408 176.204 176.519 0.155 0.000 1.046 146 W CA -0.754 56.641 57.345 0.085 0.000 1.215 146 W CB 1.884 31.344 29.460 0.000 0.000 1.335 146 W HN 0.199 nan 8.180 nan 0.000 0.471 147 V N -0.267 119.846 119.914 0.332 0.000 2.735 147 V HA 0.489 4.624 4.120 0.026 0.000 0.310 147 V C 0.149 176.369 176.094 0.210 0.000 1.061 147 V CA -0.827 61.629 62.300 0.260 0.000 0.913 147 V CB 2.361 34.283 31.823 0.165 0.000 1.005 147 V HN 0.531 nan 8.190 nan 0.000 0.428 148 D N 2.104 122.611 120.400 0.178 0.000 2.234 148 D HA 0.069 4.725 4.640 0.026 0.000 0.205 148 D C 0.981 177.355 176.300 0.123 0.000 0.962 148 D CA 1.701 55.782 54.000 0.134 0.000 0.855 148 D CB 0.425 41.282 40.800 0.094 0.000 0.951 148 D HN 0.911 nan 8.370 nan 0.000 0.500 149 S N -1.403 114.394 115.700 0.161 0.000 2.556 149 S HA 0.421 4.907 4.470 0.026 0.000 0.271 149 S C -0.535 174.188 174.600 0.204 0.000 1.135 149 S CA -0.902 57.404 58.200 0.176 0.000 0.858 149 S CB 2.047 65.349 63.200 0.169 0.000 1.114 149 S HN -0.163 nan 8.310 nan 0.000 0.468 150 T N 4.060 118.679 114.554 0.108 0.000 2.779 150 T HA 0.446 4.812 4.350 0.026 0.000 0.296 150 T C -2.477 172.040 174.700 -0.306 0.000 0.938 150 T CA -0.549 61.526 62.100 -0.042 0.000 1.119 150 T CB 0.234 69.113 68.868 0.018 0.000 0.891 150 T HN 0.478 nan 8.240 nan 0.000 0.526 151 P HA 0.225 nan 4.420 nan 0.000 0.269 151 P C -2.455 174.530 177.300 -0.525 0.000 1.209 151 P CA -1.390 60.988 63.100 -1.203 0.000 0.776 151 P CB -0.457 30.489 31.700 -1.256 0.000 0.876 152 P HA 0.095 nan 4.420 nan 0.000 0.267 152 P C -2.237 175.001 177.300 -0.103 0.000 1.200 152 P CA -0.975 62.038 63.100 -0.145 0.000 0.772 152 P CB -1.084 30.568 31.700 -0.080 0.000 0.855 153 P HA -0.021 nan 4.420 nan 0.000 0.264 153 P C 0.895 178.179 177.300 -0.028 0.000 1.183 153 P CA 1.045 64.134 63.100 -0.018 0.000 0.763 153 P CB 0.193 31.884 31.700 -0.015 0.000 0.807 154 G N 1.573 110.361 108.800 -0.020 0.000 2.238 154 G HA2 -0.190 3.786 3.960 0.026 0.000 0.217 154 G HA3 -0.190 3.786 3.960 0.026 0.000 0.217 154 G C 0.318 175.197 174.900 -0.035 0.000 0.996 154 G CA 0.006 45.090 45.100 -0.026 0.000 0.632 154 G HN 0.644 nan 8.290 nan 0.000 0.503 155 T N 2.552 117.074 114.554 -0.054 0.000 2.932 155 T HA 0.520 4.886 4.350 0.026 0.000 0.312 155 T C 0.618 175.302 174.700 -0.026 0.000 1.071 155 T CA 0.382 62.427 62.100 -0.091 0.000 1.128 155 T CB 0.809 69.537 68.868 -0.234 0.000 0.984 155 T HN 0.494 nan 8.240 nan 0.000 0.549 156 R N 0.814 121.285 120.500 -0.048 0.000 2.888 156 R HA 0.724 5.080 4.340 0.026 0.000 0.266 156 R C -1.505 174.775 176.300 -0.033 0.000 1.020 156 R CA -0.970 55.117 56.100 -0.022 0.000 0.963 156 R CB 1.981 32.265 30.300 -0.026 0.000 1.197 156 R HN 0.341 nan 8.270 nan 0.000 0.481 157 V N 1.801 121.713 119.914 -0.004 0.000 2.443 157 V HA 0.440 4.576 4.120 0.026 0.000 0.293 157 V C -0.324 175.804 176.094 0.056 0.000 1.021 157 V CA -0.787 61.525 62.300 0.020 0.000 0.848 157 V CB 1.588 33.451 31.823 0.068 0.000 0.998 157 V HN 0.615 nan 8.190 nan 0.000 0.424 158 R N 3.111 123.649 120.500 0.063 0.000 2.664 158 R HA 0.873 5.229 4.340 0.026 0.000 0.286 158 R C -0.636 175.722 176.300 0.096 0.000 0.967 158 R CA -0.349 55.791 56.100 0.066 0.000 0.933 158 R CB 1.923 32.246 30.300 0.038 0.000 1.146 158 R HN 0.823 nan 8.270 nan 0.000 0.468 159 A N 4.580 127.444 122.820 0.074 0.000 2.371 159 A HA 0.655 4.990 4.320 0.026 0.000 0.311 159 A C -1.134 176.428 177.584 -0.037 0.000 1.068 159 A CA -0.768 51.258 52.037 -0.018 0.000 0.744 159 A CB 1.655 20.535 19.000 -0.201 0.000 1.239 159 A HN 0.784 nan 8.150 nan 0.000 0.435 160 M N 2.118 121.676 119.600 -0.070 0.000 2.421 160 M HA 0.670 5.166 4.480 0.026 0.000 0.287 160 M C -1.118 175.114 176.300 -0.113 0.000 1.183 160 M CA -0.489 54.771 55.300 -0.067 0.000 0.916 160 M CB 2.045 34.621 32.600 -0.040 0.000 1.701 160 M HN 0.984 nan 8.290 nan 0.000 0.470 161 A N 4.573 127.318 122.820 -0.125 0.000 2.312 161 A HA 0.886 5.222 4.320 0.026 0.000 0.326 161 A C -0.906 176.554 177.584 -0.207 0.000 1.172 161 A CA -0.740 51.196 52.037 -0.168 0.000 0.821 161 A CB 0.645 19.552 19.000 -0.155 0.000 1.166 161 A HN 0.923 nan 8.150 nan 0.000 0.493 162 I N -2.059 118.380 120.570 -0.218 0.000 2.969 162 I HA 0.653 4.839 4.170 0.026 0.000 0.307 162 I C -1.376 174.605 176.117 -0.228 0.000 1.149 162 I CA -1.099 60.075 61.300 -0.210 0.000 1.008 162 I CB 1.565 39.509 38.000 -0.093 0.000 1.232 162 I HN 0.535 nan 8.210 nan 0.000 0.435 163 Y N 2.499 122.775 120.300 -0.041 0.000 2.411 163 Y HA 0.214 4.779 4.550 0.026 0.000 0.333 163 Y C 1.453 177.331 175.900 -0.037 0.000 1.186 163 Y CA -0.036 58.041 58.100 -0.037 0.000 1.381 163 Y CB 1.025 39.468 38.460 -0.027 0.000 1.273 163 Y HN 0.642 nan 8.280 nan 0.000 0.546 164 K N 1.400 121.888 120.400 0.148 0.000 2.116 164 K HA -0.050 4.286 4.320 0.026 0.000 0.203 164 K C -0.227 176.406 176.600 0.055 0.000 1.052 164 K CA 0.659 56.981 56.287 0.059 0.000 0.952 164 K CB 0.172 32.689 32.500 0.029 0.000 0.729 164 K HN 0.745 nan 8.250 nan 0.000 0.446 165 Q N 0.842 120.680 119.800 0.064 0.000 2.304 165 Q HA 0.059 4.415 4.340 0.026 0.000 0.260 165 Q C 0.817 176.830 176.000 0.021 0.000 0.965 165 Q CA -0.369 55.449 55.803 0.024 0.000 0.898 165 Q CB 1.598 30.332 28.738 -0.006 0.000 1.196 165 Q HN 0.112 nan 8.270 nan 0.000 0.402 166 S N 2.331 118.038 115.700 0.011 0.000 2.389 166 S HA -0.313 4.173 4.470 0.026 0.000 0.231 166 S C 1.647 176.248 174.600 0.000 0.000 1.052 166 S CA 2.061 60.266 58.200 0.009 0.000 1.053 166 S CB -0.207 62.995 63.200 0.003 0.000 0.886 166 S HN 0.810 nan 8.310 nan 0.000 0.456 167 Q N 0.352 120.142 119.800 -0.016 0.000 2.436 167 Q HA 0.040 4.396 4.340 0.026 0.000 0.209 167 Q C 1.463 177.433 176.000 -0.050 0.000 0.965 167 Q CA 0.928 56.713 55.803 -0.030 0.000 0.910 167 Q CB -0.116 28.599 28.738 -0.038 0.000 0.980 167 Q HN 0.429 nan 8.270 nan 0.000 0.491 168 R N -0.620 119.845 120.500 -0.058 0.000 2.476 168 R HA 0.313 4.669 4.340 0.026 0.000 0.276 168 R C 1.634 177.973 176.300 0.064 0.000 0.941 168 R CA -0.155 55.884 56.100 -0.102 0.000 1.088 168 R CB 0.196 30.261 30.300 -0.391 0.000 1.216 168 R HN 0.235 nan 8.270 nan 0.000 0.533 169 M N 0.909 120.557 119.600 0.081 0.000 2.279 169 M HA -0.122 4.374 4.480 0.026 0.000 0.264 169 M C 1.593 177.950 176.300 0.095 0.000 1.062 169 M CA 1.772 57.138 55.300 0.110 0.000 1.099 169 M CB 0.115 32.751 32.600 0.060 0.000 1.394 169 M HN 0.056 nan 8.290 nan 0.000 0.426 170 T N -2.944 111.652 114.554 0.070 0.000 3.129 170 T HA 0.070 4.436 4.350 0.026 0.000 0.251 170 T C 0.455 175.205 174.700 0.083 0.000 1.117 170 T CA -0.171 61.964 62.100 0.058 0.000 1.034 170 T CB -0.194 68.698 68.868 0.039 0.000 0.968 170 T HN 0.424 nan 8.240 nan 0.000 0.526 171 E N 1.434 121.714 120.200 0.133 0.000 2.283 171 E HA 0.394 4.760 4.350 0.026 0.000 0.278 171 E C -0.669 176.041 176.600 0.182 0.000 1.027 171 E CA -0.723 55.772 56.400 0.159 0.000 0.843 171 E CB 1.222 31.016 29.700 0.158 0.000 1.062 171 E HN 0.075 nan 8.360 nan 0.000 0.401 172 V N 4.699 124.668 119.914 0.093 0.000 2.599 172 V HA -0.026 4.109 4.120 0.026 0.000 0.300 172 V C 0.126 176.194 176.094 -0.044 0.000 1.034 172 V CA -0.225 62.059 62.300 -0.028 0.000 1.115 172 V CB 1.007 32.771 31.823 -0.099 0.000 0.934 172 V HN 0.483 nan 8.190 nan 0.000 0.485 173 V N 7.796 127.572 119.914 -0.231 0.000 2.470 173 V HA 0.394 4.529 4.120 0.026 0.000 0.276 173 V C 0.491 176.471 176.094 -0.189 0.000 1.040 173 V CA -0.062 62.039 62.300 -0.331 0.000 1.008 173 V CB 0.152 31.655 31.823 -0.534 0.000 0.990 173 V HN 1.065 nan 8.190 nan 0.000 0.477 174 R N 3.916 124.390 120.500 -0.044 0.000 2.817 174 R HA 0.698 5.054 4.340 0.026 0.000 0.268 174 R C -0.766 175.598 176.300 0.108 0.000 1.027 174 R CA -1.239 54.892 56.100 0.053 0.000 0.928 174 R CB 1.781 32.125 30.300 0.073 0.000 1.228 174 R HN 0.410 nan 8.270 nan 0.000 0.469 175 R N 0.250 120.834 120.500 0.140 0.000 2.641 175 R HA 0.187 4.543 4.340 0.026 0.000 0.269 175 R C 0.421 176.810 176.300 0.149 0.000 1.074 175 R CA -0.218 55.967 56.100 0.142 0.000 1.133 175 R CB 0.384 30.764 30.300 0.133 0.000 1.029 175 R HN 0.794 nan 8.270 nan 0.000 0.488 176 C N 0.952 120.362 119.300 0.183 0.000 2.649 176 C HA 0.240 4.715 4.460 0.026 0.000 0.377 176 C C -1.182 173.879 174.990 0.118 0.000 1.321 176 C CA -1.604 57.507 59.018 0.154 0.000 2.368 176 C CB 0.528 28.376 27.740 0.180 0.000 2.597 176 C HN 0.601 nan 8.230 nan 0.000 0.678 177 P HA -0.174 nan 4.420 nan 0.000 0.216 177 P C 1.457 178.801 177.300 0.073 0.000 1.150 177 P CA 2.255 65.397 63.100 0.071 0.000 0.843 177 P CB -0.310 31.425 31.700 0.059 0.000 0.787 178 H N -0.845 118.199 119.070 -0.042 0.000 2.293 178 H HA -0.145 4.423 4.556 0.020 0.000 0.300 178 H C 1.870 177.143 175.328 -0.093 0.000 1.082 178 H CA 2.003 57.984 56.048 -0.111 0.000 1.308 178 H CB -1.004 28.623 29.762 -0.226 0.000 1.375 178 H HN 0.238 nan 8.280 nan 0.000 0.495 179 H N -0.396 118.540 119.070 -0.223 0.000 2.462 179 H HA -0.036 4.531 4.556 0.019 0.000 0.292 179 H C 2.018 177.262 175.328 -0.141 0.000 1.049 179 H CA 1.020 56.899 56.048 -0.282 0.000 1.334 179 H CB 0.128 29.826 29.762 -0.106 0.000 1.404 179 H HN 0.741 nan 8.280 nan 0.000 0.544 180 E N 1.267 121.497 120.200 0.050 0.000 2.472 180 E HA -0.136 4.230 4.350 0.026 0.000 0.200 180 E C 1.235 177.834 176.600 -0.003 0.000 1.046 180 E CA 0.711 57.132 56.400 0.034 0.000 0.871 180 E CB 0.116 29.849 29.700 0.055 0.000 0.806 180 E HN 0.441 nan 8.360 nan 0.000 0.533 181 R N -0.330 120.151 120.500 -0.032 0.000 2.508 181 R HA 0.275 4.631 4.340 0.026 0.000 0.300 181 R C 0.086 176.358 176.300 -0.047 0.000 0.970 181 R CA -0.475 55.608 56.100 -0.027 0.000 1.102 181 R CB 0.454 30.753 30.300 -0.001 0.000 1.246 181 R HN 0.084 nan 8.270 nan 0.000 0.539 182 C N 0.052 119.296 119.300 -0.093 0.000 2.640 182 C HA 0.110 4.586 4.460 0.026 0.000 0.330 182 C C 1.773 176.747 174.990 -0.026 0.000 1.416 182 C CA 0.043 59.016 59.018 -0.075 0.000 2.396 182 C CB 1.176 28.856 27.740 -0.100 0.000 2.330 182 C HN 0.331 nan 8.230 nan 0.000 0.704 183 S N 0.797 116.493 115.700 -0.008 0.000 2.677 183 S HA 0.023 4.509 4.470 0.026 0.000 0.246 183 S C 0.699 175.295 174.600 -0.007 0.000 1.005 183 S CA 0.035 58.232 58.200 -0.005 0.000 1.062 183 S CB -0.634 62.569 63.200 0.004 0.000 0.778 183 S HN 0.843 nan 8.310 nan 0.000 0.461 184 D N 0.073 120.467 120.400 -0.011 0.000 2.342 184 D HA 0.090 4.746 4.640 0.026 0.000 0.221 184 D C 0.611 176.895 176.300 -0.025 0.000 1.101 184 D CA -0.120 53.874 54.000 -0.010 0.000 0.837 184 D CB -0.272 40.527 40.800 -0.002 0.000 0.938 184 D HN 0.150 nan 8.370 nan 0.000 0.508 185 S N 0.924 116.602 115.700 -0.038 0.000 2.599 185 S HA -0.075 4.411 4.470 0.026 0.000 0.303 185 S C 0.855 175.429 174.600 -0.043 0.000 1.267 185 S CA 0.239 58.405 58.200 -0.056 0.000 1.055 185 S CB 0.470 63.635 63.200 -0.059 0.000 0.790 185 S HN 0.378 nan 8.310 nan 0.000 0.500 186 D N 2.400 122.769 120.400 -0.052 0.000 2.369 186 D HA 0.209 4.865 4.640 0.026 0.000 0.211 186 D C 1.339 177.620 176.300 -0.031 0.000 1.077 186 D CA 0.629 54.611 54.000 -0.030 0.000 0.842 186 D CB -0.532 40.258 40.800 -0.016 0.000 0.947 186 D HN 0.937 nan 8.370 nan 0.000 0.509 187 G N 0.542 109.312 108.800 -0.049 0.000 2.241 187 G HA2 -0.295 3.681 3.960 0.026 0.000 0.244 187 G HA3 -0.295 3.681 3.960 0.026 0.000 0.244 187 G C 0.879 175.749 174.900 -0.050 0.000 0.998 187 G CA 0.430 45.503 45.100 -0.044 0.000 0.621 187 G HN 0.409 nan 8.290 nan 0.000 0.519 188 L N 0.013 121.202 121.223 -0.057 0.000 2.609 188 L HA 0.629 4.985 4.340 0.026 0.000 0.230 188 L C 1.525 178.295 176.870 -0.167 0.000 1.064 188 L CA 0.701 55.523 54.840 -0.030 0.000 0.873 188 L CB 0.281 42.379 42.059 0.065 0.000 1.139 188 L HN 0.432 nan 8.230 nan 0.000 0.490 189 A N 0.614 123.224 122.820 -0.350 0.000 2.312 189 A HA 0.665 5.001 4.320 0.026 0.000 0.328 189 A C -2.442 174.753 177.584 -0.647 0.000 1.158 189 A CA -1.334 50.175 52.037 -0.880 0.000 0.821 189 A CB 0.146 18.731 19.000 -0.692 0.000 1.170 189 A HN -0.129 nan 8.150 nan 0.000 0.490 190 P HA 0.192 nan 4.420 nan 0.000 0.271 190 P C -1.930 175.176 177.300 -0.323 0.000 1.216 190 P CA -1.137 61.655 63.100 -0.513 0.000 0.771 190 P CB 0.361 31.640 31.700 -0.702 0.000 0.864 191 P HA -0.146 nan 4.420 nan 0.000 0.222 191 P C 0.709 177.995 177.300 -0.022 0.000 1.147 191 P CA 1.427 64.474 63.100 -0.089 0.000 0.790 191 P CB 0.198 31.862 31.700 -0.059 0.000 0.780 192 Q N -1.638 118.164 119.800 0.004 0.000 2.432 192 Q HA 0.023 4.379 4.340 0.026 0.000 0.205 192 Q C 0.848 176.938 176.000 0.150 0.000 0.945 192 Q CA 0.398 56.254 55.803 0.089 0.000 0.924 192 Q CB -0.634 28.170 28.738 0.110 0.000 1.016 192 Q HN 0.541 nan 8.270 nan 0.000 0.503 193 H N 0.365 119.363 119.070 -0.119 0.000 2.767 193 H HA 0.012 4.583 4.556 0.025 0.000 0.316 193 H C 0.713 176.067 175.328 0.044 0.000 1.059 193 H CA -0.508 55.523 56.048 -0.029 0.000 1.461 193 H CB 1.380 31.087 29.762 -0.092 0.000 1.475 193 H HN 0.101 nan 8.280 nan 0.000 0.531 194 L N 5.086 126.407 121.223 0.164 0.000 2.027 194 L HA 0.006 4.362 4.340 0.026 0.000 0.206 194 L C 0.550 177.449 176.870 0.049 0.000 1.074 194 L CA 1.673 56.573 54.840 0.100 0.000 0.745 194 L CB 0.097 42.206 42.059 0.082 0.000 0.898 194 L HN 0.494 nan 8.230 nan 0.000 0.433 195 I N 1.146 121.737 120.570 0.035 0.000 2.304 195 I HA 0.260 4.446 4.170 0.026 0.000 0.291 195 I C 0.019 176.235 176.117 0.166 0.000 1.018 195 I CA -0.338 60.905 61.300 -0.095 0.000 1.260 195 I CB 0.786 38.666 38.000 -0.199 0.000 1.390 195 I HN 0.137 nan 8.210 nan 0.000 0.475 196 R N 4.473 125.057 120.500 0.141 0.000 2.828 196 R HA 0.772 5.128 4.340 0.026 0.000 0.264 196 R C -1.078 175.371 176.300 0.248 0.000 1.022 196 R CA -0.995 55.288 56.100 0.305 0.000 1.021 196 R CB 2.341 32.764 30.300 0.204 0.000 1.163 196 R HN 0.299 nan 8.270 nan 0.000 0.494 197 V N 1.702 121.726 119.914 0.184 0.000 2.459 197 V HA 0.204 4.340 4.120 0.026 0.000 0.295 197 V C -0.127 175.987 176.094 0.032 0.000 1.029 197 V CA -0.668 61.632 62.300 -0.001 0.000 0.874 197 V CB 1.454 33.188 31.823 -0.147 0.000 0.985 197 V HN 0.821 nan 8.190 nan 0.000 0.438 198 E N 2.815 123.025 120.200 0.016 0.000 2.222 198 E HA 0.697 5.063 4.350 0.026 0.000 0.267 198 E C 0.722 177.332 176.600 0.017 0.000 0.963 198 E CA -0.279 56.144 56.400 0.039 0.000 0.837 198 E CB 1.651 31.387 29.700 0.060 0.000 1.183 198 E HN 0.963 nan 8.360 nan 0.000 0.403 199 G N 1.670 110.480 108.800 0.016 0.000 2.143 199 G HA2 -0.274 3.702 3.960 0.026 0.000 0.248 199 G HA3 -0.274 3.702 3.960 0.026 0.000 0.248 199 G C -0.369 174.501 174.900 -0.050 0.000 0.991 199 G CA 0.299 45.397 45.100 -0.003 0.000 0.689 199 G HN 0.619 nan 8.290 nan 0.000 0.522 200 N N -0.278 118.391 118.700 -0.053 0.000 2.549 200 N HA 0.366 5.122 4.740 0.026 0.000 0.281 200 N C 0.889 176.370 175.510 -0.048 0.000 1.084 200 N CA -0.649 52.356 53.050 -0.075 0.000 0.862 200 N CB 1.368 39.786 38.487 -0.116 0.000 1.333 200 N HN 0.113 nan 8.380 nan 0.000 0.523 201 L N 4.108 125.306 121.223 -0.042 0.000 2.362 201 L HA 0.152 4.507 4.340 0.026 0.000 0.219 201 L C 1.466 178.319 176.870 -0.029 0.000 1.134 201 L CA 1.540 56.364 54.840 -0.027 0.000 0.807 201 L CB 0.021 42.064 42.059 -0.027 0.000 0.927 201 L HN 0.468 nan 8.230 nan 0.000 0.447 202 R N -1.066 119.405 120.500 -0.047 0.000 2.356 202 R HA 0.183 4.539 4.340 0.026 0.000 0.234 202 R C 0.309 176.571 176.300 -0.064 0.000 0.929 202 R CA -0.213 55.858 56.100 -0.050 0.000 1.084 202 R CB 0.030 30.294 30.300 -0.058 0.000 1.105 202 R HN 0.182 nan 8.270 nan 0.000 0.515 203 V N 1.916 121.788 119.914 -0.070 0.000 2.788 203 V HA -0.065 4.071 4.120 0.026 0.000 0.307 203 V C 0.047 176.065 176.094 -0.126 0.000 1.069 203 V CA 0.584 62.806 62.300 -0.129 0.000 1.173 203 V CB 1.002 32.752 31.823 -0.121 0.000 0.925 203 V HN 0.298 nan 8.190 nan 0.000 0.492 204 E N 4.898 124.955 120.200 -0.238 0.000 2.272 204 E HA 0.453 4.819 4.350 0.026 0.000 0.269 204 E C -2.013 174.400 176.600 -0.313 0.000 0.877 204 E CA -0.709 55.601 56.400 -0.150 0.000 0.755 204 E CB 1.768 31.421 29.700 -0.078 0.000 1.192 204 E HN 0.696 nan 8.360 nan 0.000 0.422 205 Y N 2.435 122.719 120.300 -0.025 0.000 2.429 205 Y HA 0.500 5.066 4.550 0.027 0.000 0.342 205 Y C -0.549 175.374 175.900 0.038 0.000 1.004 205 Y CA -0.965 57.121 58.100 -0.024 0.000 1.075 205 Y CB 1.819 40.131 38.460 -0.247 0.000 1.214 205 Y HN 0.434 nan 8.280 nan 0.000 0.455 206 L N 3.115 124.521 121.223 0.305 0.000 2.385 206 L HA 0.572 4.928 4.340 0.026 0.000 0.273 206 L C -1.556 175.512 176.870 0.330 0.000 0.990 206 L CA -0.581 54.400 54.840 0.235 0.000 0.821 206 L CB 1.593 43.740 42.059 0.148 0.000 1.279 206 L HN 0.524 nan 8.230 nan 0.000 0.412 207 D N 3.435 123.996 120.400 0.268 0.000 2.392 207 D HA 0.222 4.878 4.640 0.026 0.000 0.228 207 D C -0.796 175.632 176.300 0.213 0.000 1.074 207 D CA -0.006 54.174 54.000 0.301 0.000 0.838 207 D CB 1.059 42.024 40.800 0.274 0.000 1.067 207 D HN 0.462 nan 8.370 nan 0.000 0.511 208 D N 1.543 122.049 120.400 0.177 0.000 2.417 208 D HA -0.037 4.619 4.640 0.026 0.000 0.250 208 D C 1.044 177.387 176.300 0.072 0.000 1.166 208 D CA 0.002 54.052 54.000 0.084 0.000 0.881 208 D CB 0.889 41.702 40.800 0.022 0.000 1.164 208 D HN 0.021 nan 8.370 nan 0.000 0.467 209 R N 3.119 123.647 120.500 0.047 0.000 2.189 209 R HA -0.021 4.335 4.340 0.026 0.000 0.218 209 R C 1.516 177.767 176.300 -0.081 0.000 1.074 209 R CA 0.784 56.921 56.100 0.061 0.000 0.991 209 R CB -0.467 29.869 30.300 0.061 0.000 0.883 209 R HN 0.613 nan 8.270 nan 0.000 0.457 210 N N -0.757 117.827 118.700 -0.194 0.000 2.428 210 N HA -0.048 4.708 4.740 0.026 0.000 0.181 210 N C 1.899 177.013 175.510 -0.659 0.000 1.028 210 N CA 1.879 54.726 53.050 -0.338 0.000 0.877 210 N CB -0.228 38.149 38.487 -0.183 0.000 1.064 210 N HN 0.526 nan 8.380 nan 0.000 0.434 211 T N -2.323 111.944 114.554 -0.478 0.000 3.037 211 T HA 0.121 4.487 4.350 0.026 0.000 0.251 211 T C 0.437 174.913 174.700 -0.373 0.000 1.079 211 T CA -0.007 61.836 62.100 -0.428 0.000 1.067 211 T CB -0.161 68.603 68.868 -0.173 0.000 0.948 211 T HN 0.083 nan 8.240 nan 0.000 0.496 212 F N 0.121 120.079 119.950 0.014 0.000 2.748 212 F HA -0.173 4.369 4.527 0.026 0.000 0.370 212 F C 0.619 176.401 175.800 -0.031 0.000 0.620 212 F CA -0.192 57.818 58.000 0.018 0.000 1.233 212 F CB -2.305 36.696 39.000 0.002 0.000 1.708 212 F HN 0.267 nan 8.300 nan 0.000 0.298 213 R N 0.249 120.781 120.500 0.054 0.000 2.582 213 R HA 0.445 4.801 4.340 0.026 0.000 0.271 213 R C 0.157 176.478 176.300 0.035 0.000 1.078 213 R CA -0.365 55.701 56.100 -0.057 0.000 1.127 213 R CB 0.530 30.797 30.300 -0.056 0.000 1.038 213 R HN 0.381 nan 8.270 nan 0.000 0.500 214 H N -0.318 118.674 119.070 -0.131 0.000 2.472 214 H HA 0.332 4.904 4.556 0.026 0.000 0.335 214 H C -0.118 175.129 175.328 -0.136 0.000 1.136 214 H CA -0.649 55.218 56.048 -0.302 0.000 1.264 214 H CB 1.699 30.957 29.762 -0.841 0.000 1.486 214 H HN 0.658 nan 8.280 nan 0.000 0.517 215 S N 1.325 117.128 115.700 0.172 0.000 2.596 215 S HA 0.494 4.980 4.470 0.026 0.000 0.270 215 S C -1.450 173.272 174.600 0.204 0.000 1.155 215 S CA -0.924 57.364 58.200 0.146 0.000 0.827 215 S CB 1.856 65.102 63.200 0.077 0.000 1.130 215 S HN 0.433 nan 8.310 nan 0.000 0.467 216 V N 0.877 120.832 119.914 0.069 0.000 2.638 216 V HA 0.886 5.022 4.120 0.026 0.000 0.306 216 V C -1.203 174.829 176.094 -0.102 0.000 1.052 216 V CA -0.470 61.735 62.300 -0.158 0.000 0.885 216 V CB 1.487 33.178 31.823 -0.219 0.000 0.999 216 V HN 1.164 nan 8.190 nan 0.000 0.424 217 V N 7.265 127.071 119.914 -0.180 0.000 2.789 217 V HA 0.889 5.025 4.120 0.026 0.000 0.311 217 V C -0.794 175.229 176.094 -0.118 0.000 1.073 217 V CA 0.176 62.425 62.300 -0.085 0.000 0.921 217 V CB 2.307 34.101 31.823 -0.048 0.000 1.009 217 V HN 1.285 nan 8.190 nan 0.000 0.426 218 V N 3.520 123.389 119.914 -0.075 0.000 3.040 218 V HA 0.796 4.932 4.120 0.026 0.000 0.312 218 V C -2.911 173.145 176.094 -0.063 0.000 1.115 218 V CA -2.820 59.425 62.300 -0.092 0.000 0.998 218 V CB 1.820 33.568 31.823 -0.124 0.000 1.042 218 V HN 0.731 nan 8.190 nan 0.000 0.433 219 P HA 0.176 nan 4.420 nan 0.000 0.268 219 P C -1.186 176.080 177.300 -0.057 0.000 1.204 219 P CA 0.217 63.287 63.100 -0.050 0.000 0.768 219 P CB 0.008 31.668 31.700 -0.065 0.000 0.842 220 Y N 3.289 123.514 120.300 -0.124 0.000 2.442 220 Y HA 0.159 4.725 4.550 0.027 0.000 0.330 220 Y C 0.215 176.035 175.900 -0.133 0.000 1.129 220 Y CA 0.544 58.559 58.100 -0.142 0.000 1.365 220 Y CB 0.453 38.807 38.460 -0.176 0.000 1.233 220 Y HN 0.322 nan 8.280 nan 0.000 0.529 221 E N 8.148 127.805 120.200 -0.905 0.000 2.266 221 E HA 0.331 4.697 4.350 0.026 0.000 0.268 221 E C -2.657 173.358 176.600 -0.975 0.000 0.879 221 E CA -2.248 53.741 56.400 -0.685 0.000 0.762 221 E CB 1.680 31.151 29.700 -0.382 0.000 1.199 221 E HN 0.472 nan 8.360 nan 0.000 0.422 222 P HA 0.185 nan 4.420 nan 0.000 0.271 222 P C -2.477 174.656 177.300 -0.280 0.000 1.233 222 P CA -1.226 61.700 63.100 -0.290 0.000 0.789 222 P CB -0.544 31.116 31.700 -0.067 0.000 0.951 223 P HA 0.047 nan 4.420 nan 0.000 0.269 223 P C 0.216 177.419 177.300 -0.162 0.000 1.217 223 P CA 0.322 63.296 63.100 -0.209 0.000 0.783 223 P CB 0.205 31.784 31.700 -0.203 0.000 0.898 224 E N 0.299 120.406 120.200 -0.155 0.000 2.410 224 E HA 0.184 4.549 4.350 0.026 0.000 0.255 224 E C 0.391 176.936 176.600 -0.092 0.000 1.194 224 E CA -0.352 55.979 56.400 -0.116 0.000 0.955 224 E CB -0.071 29.564 29.700 -0.108 0.000 0.988 224 E HN 0.345 nan 8.360 nan 0.000 0.461 225 V N 0.469 120.341 119.914 -0.070 0.000 2.644 225 V HA 0.252 4.388 4.120 0.026 0.000 0.305 225 V C 1.454 177.518 176.094 -0.050 0.000 1.053 225 V CA 1.291 63.559 62.300 -0.053 0.000 1.186 225 V CB -0.691 31.108 31.823 -0.040 0.000 0.895 225 V HN 0.749 nan 8.190 nan 0.000 0.490 226 G N 3.071 111.846 108.800 -0.043 0.000 2.184 226 G HA2 -0.097 3.879 3.960 0.026 0.000 0.264 226 G HA3 -0.097 3.879 3.960 0.026 0.000 0.264 226 G C 0.543 175.414 174.900 -0.049 0.000 0.975 226 G CA 0.800 45.879 45.100 -0.034 0.000 0.642 226 G HN 2.099 nan 8.290 nan 0.000 0.536 227 S N -0.591 115.060 115.700 -0.082 0.000 2.549 227 S HA 0.601 5.086 4.470 0.026 0.000 0.297 227 S C 0.503 174.996 174.600 -0.179 0.000 1.115 227 S CA -0.169 57.953 58.200 -0.130 0.000 1.059 227 S CB 1.321 64.427 63.200 -0.158 0.000 1.046 227 S HN 0.152 nan 8.310 nan 0.000 0.506 228 D N 1.385 121.616 120.400 -0.281 0.000 2.369 228 D HA 0.199 4.855 4.640 0.026 0.000 0.211 228 D C 0.239 176.090 176.300 -0.749 0.000 1.077 228 D CA 0.284 54.073 54.000 -0.352 0.000 0.842 228 D CB 0.272 40.967 40.800 -0.173 0.000 0.947 228 D HN 0.627 nan 8.370 nan 0.000 0.509 229 C N -1.397 117.428 119.300 -0.792 0.000 3.173 229 C HA 0.674 5.150 4.460 0.026 0.000 0.310 229 C C -0.201 174.495 174.990 -0.489 0.000 1.306 229 C CA -0.703 57.778 59.018 -0.896 0.000 1.426 229 C CB 1.444 28.175 27.740 -1.681 0.000 1.800 229 C HN -0.078 nan 8.230 nan 0.000 0.470 230 T N 2.375 116.710 114.554 -0.365 0.000 2.767 230 T HA 0.585 4.951 4.350 0.026 0.000 0.284 230 T C -0.031 174.520 174.700 -0.247 0.000 0.973 230 T CA 0.164 62.087 62.100 -0.294 0.000 0.996 230 T CB 1.182 69.861 68.868 -0.315 0.000 0.927 230 T HN 0.859 nan 8.240 nan 0.000 0.456 231 T N 4.306 118.704 114.554 -0.259 0.000 2.767 231 T HA 0.553 4.919 4.350 0.026 0.000 0.284 231 T C 0.097 174.609 174.700 -0.314 0.000 0.973 231 T CA -0.450 61.510 62.100 -0.234 0.000 0.996 231 T CB 0.377 69.125 68.868 -0.200 0.000 0.927 231 T HN 0.404 nan 8.240 nan 0.000 0.456 232 I N 2.804 123.222 120.570 -0.254 0.000 2.412 232 I HA 0.315 4.501 4.170 0.026 0.000 0.296 232 I C 0.093 176.012 176.117 -0.330 0.000 0.987 232 I CA -0.862 60.204 61.300 -0.391 0.000 1.180 232 I CB 1.350 39.070 38.000 -0.466 0.000 1.340 232 I HN 0.641 nan 8.210 nan 0.000 0.455 233 H N 5.619 124.498 119.070 -0.318 0.000 2.690 233 H HA 0.316 4.890 4.556 0.029 0.000 0.289 233 H C -1.128 174.050 175.328 -0.250 0.000 1.089 233 H CA -0.593 55.343 56.048 -0.188 0.000 1.299 233 H CB 0.563 30.270 29.762 -0.092 0.000 1.405 233 H HN 0.389 nan 8.280 nan 0.000 0.463 234 Y N 1.735 122.148 120.300 0.187 0.000 2.354 234 Y HA 0.195 4.760 4.550 0.024 0.000 0.322 234 Y C 0.444 176.392 175.900 0.079 0.000 1.253 234 Y CA -0.511 57.642 58.100 0.089 0.000 1.272 234 Y CB 0.977 39.484 38.460 0.079 0.000 1.255 234 Y HN 0.595 nan 8.280 nan 0.000 0.500 235 N N 0.353 119.148 118.700 0.159 0.000 2.249 235 N HA 0.368 5.124 4.740 0.026 0.000 0.296 235 N C -2.028 173.461 175.510 -0.035 0.000 1.051 235 N CA -0.826 52.301 53.050 0.128 0.000 0.815 235 N CB 1.601 40.145 38.487 0.095 0.000 1.487 235 N HN 0.392 nan 8.380 nan 0.000 0.475 236 Y N 1.329 121.700 120.300 0.118 0.000 2.341 236 Y HA 0.323 4.887 4.550 0.023 0.000 0.337 236 Y C 0.637 176.547 175.900 0.016 0.000 1.014 236 Y CA -0.743 57.400 58.100 0.071 0.000 1.111 236 Y CB 1.321 39.816 38.460 0.059 0.000 1.194 236 Y HN 0.433 nan 8.280 nan 0.000 0.462 237 M N 2.002 121.659 119.600 0.095 0.000 2.404 237 M HA 0.236 4.732 4.480 0.026 0.000 0.271 237 M C -0.826 175.357 176.300 -0.195 0.000 1.128 237 M CA 0.127 55.406 55.300 -0.035 0.000 0.982 237 M CB -0.453 32.134 32.600 -0.022 0.000 1.445 237 M HN 0.535 nan 8.290 nan 0.000 0.495 238 C N 0.225 119.461 119.300 -0.106 0.000 3.082 238 C HA 0.398 4.874 4.460 0.026 0.000 0.324 238 C C -0.025 174.968 174.990 0.004 0.000 1.210 238 C CA -1.303 57.629 59.018 -0.143 0.000 1.366 238 C CB 1.789 29.557 27.740 0.047 0.000 1.756 238 C HN 0.494 nan 8.230 nan 0.000 0.485 239 N N 0.901 119.636 118.700 0.058 0.000 2.482 239 N HA 0.137 4.893 4.740 0.026 0.000 0.260 239 N C 0.917 176.479 175.510 0.087 0.000 1.236 239 N CA -0.162 52.938 53.050 0.083 0.000 0.938 239 N CB 0.730 39.285 38.487 0.114 0.000 1.128 239 N HN 0.636 nan 8.380 nan 0.000 0.448 240 S N -0.009 115.724 115.700 0.055 0.000 2.419 240 S HA -0.155 4.331 4.470 0.026 0.000 0.233 240 S C 1.816 176.462 174.600 0.076 0.000 1.016 240 S CA 1.165 59.398 58.200 0.054 0.000 0.974 240 S CB -0.249 62.960 63.200 0.014 0.000 0.786 240 S HN 0.752 nan 8.310 nan 0.000 0.492 241 S N -0.196 115.550 115.700 0.077 0.000 2.522 241 S HA 0.057 4.543 4.470 0.026 0.000 0.227 241 S C 0.729 175.381 174.600 0.087 0.000 0.986 241 S CA -0.237 58.007 58.200 0.074 0.000 0.929 241 S CB -0.829 62.412 63.200 0.067 0.000 0.769 241 S HN 0.400 nan 8.310 nan 0.000 0.529 242 C N 4.219 123.591 119.300 0.121 0.000 2.592 242 C HA 0.242 4.718 4.460 0.026 0.000 0.408 242 C C 0.960 176.011 174.990 0.102 0.000 1.436 242 C CA -0.623 58.479 59.018 0.140 0.000 1.595 242 C CB -1.465 26.407 27.740 0.219 0.000 2.487 242 C HN 0.753 nan 8.230 nan 0.000 0.610 243 M N 4.581 124.224 119.600 0.072 0.000 2.248 243 M HA 0.371 4.867 4.480 0.026 0.000 0.345 243 M C 1.175 177.509 176.300 0.057 0.000 1.243 243 M CA 1.830 57.160 55.300 0.049 0.000 1.090 243 M CB 0.149 32.764 32.600 0.025 0.000 1.683 243 M HN 1.027 nan 8.290 nan 0.000 0.450 244 G N 2.721 111.550 108.800 0.048 0.000 2.176 244 G HA2 -0.216 3.760 3.960 0.026 0.000 0.253 244 G HA3 -0.216 3.760 3.960 0.026 0.000 0.253 244 G C 0.160 175.104 174.900 0.074 0.000 0.979 244 G CA 0.288 45.418 45.100 0.050 0.000 0.641 244 G HN 1.234 nan 8.290 nan 0.000 0.530 245 G N -0.978 107.881 108.800 0.098 0.000 3.054 245 G HA2 0.532 4.507 3.960 0.026 0.000 0.201 245 G HA3 0.532 4.507 3.960 0.026 0.000 0.201 245 G C 1.344 176.345 174.900 0.167 0.000 1.694 245 G CA 0.513 45.696 45.100 0.137 0.000 0.742 245 G HN 0.222 nan 8.290 nan 0.000 0.790 246 M N 0.142 119.865 119.600 0.205 0.000 2.149 246 M HA -0.020 4.476 4.480 0.026 0.000 0.261 246 M C 1.203 177.580 176.300 0.128 0.000 1.064 246 M CA 1.333 56.790 55.300 0.261 0.000 1.102 246 M CB -0.269 32.468 32.600 0.229 0.000 1.369 246 M HN 0.485 nan 8.290 nan 0.000 0.408 247 N N 1.290 120.044 118.700 0.090 0.000 2.716 247 N HA -0.238 4.518 4.740 0.026 0.000 0.250 247 N C -0.378 175.149 175.510 0.029 0.000 1.033 247 N CA 1.279 54.355 53.050 0.044 0.000 0.727 247 N CB -0.639 37.855 38.487 0.012 0.000 0.950 247 N HN 0.555 nan 8.380 nan 0.000 0.541 248 R N -3.547 116.982 120.500 0.048 0.000 3.728 248 R HA -0.170 4.186 4.340 0.026 0.000 0.478 248 R C -0.624 175.695 176.300 0.032 0.000 0.932 248 R CA 1.177 57.298 56.100 0.036 0.000 1.317 248 R CB -2.185 28.128 30.300 0.022 0.000 1.987 248 R HN 0.343 nan 8.270 nan 0.000 0.509 249 S N 2.458 118.182 115.700 0.041 0.000 2.528 249 S HA 0.251 4.737 4.470 0.026 0.000 0.277 249 S C -1.739 172.937 174.600 0.127 0.000 1.297 249 S CA -0.871 57.358 58.200 0.048 0.000 1.052 249 S CB 0.988 64.154 63.200 -0.058 0.000 0.917 249 S HN 0.055 nan 8.310 nan 0.000 0.492 250 P HA 0.318 nan 4.420 nan 0.000 0.275 250 P C -0.551 176.797 177.300 0.080 0.000 1.228 250 P CA -0.411 62.712 63.100 0.038 0.000 0.786 250 P CB 0.377 32.076 31.700 -0.002 0.000 0.927 251 I N -1.052 119.504 120.570 -0.024 0.000 2.957 251 I HA 0.592 4.778 4.170 0.026 0.000 0.310 251 I C -0.792 175.242 176.117 -0.139 0.000 1.063 251 I CA -1.557 59.690 61.300 -0.089 0.000 1.033 251 I CB 1.828 39.719 38.000 -0.182 0.000 1.230 251 I HN 0.069 nan 8.210 nan 0.000 0.447 252 L N 1.884 123.010 121.223 -0.162 0.000 2.334 252 L HA 0.573 4.929 4.340 0.026 0.000 0.273 252 L C -0.366 176.323 176.870 -0.301 0.000 1.013 252 L CA -0.613 54.096 54.840 -0.218 0.000 0.816 252 L CB 2.133 44.105 42.059 -0.145 0.000 1.278 252 L HN 0.665 nan 8.230 nan 0.000 0.431 253 T N 3.164 117.396 114.554 -0.538 0.000 2.795 253 T HA 0.567 4.933 4.350 0.026 0.000 0.282 253 T C -0.135 174.305 174.700 -0.434 0.000 0.980 253 T CA -0.234 61.541 62.100 -0.541 0.000 1.012 253 T CB 0.979 69.345 68.868 -0.837 0.000 0.936 253 T HN 0.249 nan 8.240 nan 0.000 0.457 254 I N 4.386 124.835 120.570 -0.201 0.000 2.339 254 I HA 0.372 4.558 4.170 0.026 0.000 0.290 254 I C -0.381 175.749 176.117 0.021 0.000 0.994 254 I CA -0.807 60.458 61.300 -0.059 0.000 1.191 254 I CB 1.108 39.094 38.000 -0.023 0.000 1.343 254 I HN 0.339 nan 8.210 nan 0.000 0.458 255 I N 5.637 126.292 120.570 0.143 0.000 2.339 255 I HA 0.330 4.516 4.170 0.026 0.000 0.290 255 I C 0.005 176.310 176.117 0.314 0.000 0.994 255 I CA -0.218 61.233 61.300 0.251 0.000 1.191 255 I CB 1.279 39.522 38.000 0.405 0.000 1.343 255 I HN 0.486 nan 8.210 nan 0.000 0.458 256 T N 6.803 121.475 114.554 0.197 0.000 2.807 256 T HA 0.500 4.866 4.350 0.026 0.000 0.279 256 T C -0.320 174.365 174.700 -0.024 0.000 0.993 256 T CA -0.531 61.649 62.100 0.134 0.000 0.970 256 T CB 2.084 71.007 68.868 0.092 0.000 0.950 256 T HN 0.178 nan 8.240 nan 0.000 0.441 257 L N 3.685 124.792 121.223 -0.194 0.000 2.292 257 L HA 0.493 4.849 4.340 0.026 0.000 0.284 257 L C -0.039 176.748 176.870 -0.137 0.000 1.065 257 L CA 0.066 54.711 54.840 -0.326 0.000 0.806 257 L CB 0.549 42.209 42.059 -0.666 0.000 1.175 257 L HN 0.692 nan 8.230 nan 0.000 0.431 258 E N 1.510 121.647 120.200 -0.105 0.000 2.369 258 E HA 0.400 4.766 4.350 0.026 0.000 0.270 258 E C -1.296 175.268 176.600 -0.059 0.000 0.909 258 E CA -0.956 55.416 56.400 -0.046 0.000 0.775 258 E CB 1.562 31.252 29.700 -0.017 0.000 1.270 258 E HN 0.605 nan 8.360 nan 0.000 0.445 259 D N -0.056 120.326 120.400 -0.030 0.000 2.440 259 D HA -0.027 4.629 4.640 0.026 0.000 0.269 259 D C 0.965 177.249 176.300 -0.026 0.000 1.249 259 D CA -0.321 53.658 54.000 -0.034 0.000 1.055 259 D CB 0.292 41.086 40.800 -0.010 0.000 1.104 259 D HN 0.359 nan 8.370 nan 0.000 0.561 260 S N -1.533 114.153 115.700 -0.023 0.000 2.515 260 S HA -0.076 4.409 4.470 0.026 0.000 0.231 260 S C 1.401 175.995 174.600 -0.011 0.000 0.987 260 S CA 0.484 58.673 58.200 -0.018 0.000 0.936 260 S CB -0.433 62.757 63.200 -0.017 0.000 0.766 260 S HN 0.353 nan 8.310 nan 0.000 0.528 261 S N 0.259 115.955 115.700 -0.006 0.000 2.540 261 S HA 0.509 4.995 4.470 0.026 0.000 0.218 261 S C 1.340 175.940 174.600 0.000 0.000 0.977 261 S CA 0.206 58.405 58.200 -0.002 0.000 0.918 261 S CB 0.350 63.550 63.200 0.000 0.000 0.806 261 S HN 0.984 nan 8.310 nan 0.000 0.496 262 G N 2.234 111.033 108.800 -0.001 0.000 2.175 262 G HA2 -0.210 3.766 3.960 0.026 0.000 0.244 262 G HA3 -0.210 3.766 3.960 0.026 0.000 0.244 262 G C -0.230 174.675 174.900 0.009 0.000 0.982 262 G CA -0.561 44.541 45.100 0.002 0.000 0.641 262 G HN 0.455 nan 8.290 nan 0.000 0.527 263 N N 0.342 119.049 118.700 0.011 0.000 2.518 263 N HA 0.357 5.113 4.740 0.026 0.000 0.266 263 N C 0.268 175.801 175.510 0.039 0.000 1.196 263 N CA -0.314 52.749 53.050 0.022 0.000 0.947 263 N CB 1.596 40.097 38.487 0.023 0.000 1.098 263 N HN 0.333 nan 8.380 nan 0.000 0.450 264 L N 2.398 123.657 121.223 0.060 0.000 2.462 264 L HA 0.063 4.419 4.340 0.026 0.000 0.272 264 L C 0.663 177.647 176.870 0.190 0.000 1.166 264 L CA 0.542 55.450 54.840 0.113 0.000 0.880 264 L CB 0.084 42.211 42.059 0.114 0.000 1.142 264 L HN 0.554 nan 8.230 nan 0.000 0.473 265 L N 4.679 126.001 121.223 0.165 0.000 2.717 265 L HA 0.534 4.890 4.340 0.026 0.000 0.239 265 L C 0.802 177.707 176.870 0.059 0.000 1.086 265 L CA 0.237 55.173 54.840 0.160 0.000 0.897 265 L CB 0.240 42.334 42.059 0.059 0.000 1.214 265 L HN 0.796 nan 8.230 nan 0.000 0.508 266 G N 0.227 109.082 108.800 0.090 0.000 2.519 266 G HA2 0.518 4.494 3.960 0.026 0.000 0.292 266 G HA3 0.518 4.494 3.960 0.026 0.000 0.292 266 G C -1.949 173.154 174.900 0.338 0.000 1.507 266 G CA -0.547 44.601 45.100 0.080 0.000 0.806 266 G HN -0.089 nan 8.290 nan 0.000 0.523 267 R N 0.596 121.376 120.500 0.466 0.000 2.566 267 R HA 0.518 4.874 4.340 0.026 0.000 0.271 267 R C -1.605 174.870 176.300 0.292 0.000 1.071 267 R CA -0.749 55.597 56.100 0.410 0.000 0.915 267 R CB 1.623 32.101 30.300 0.297 0.000 1.228 267 R HN 0.608 nan 8.270 nan 0.000 0.449 268 N N 0.317 119.162 118.700 0.240 0.000 2.647 268 N HA 0.471 5.227 4.740 0.026 0.000 0.266 268 N C -1.660 173.950 175.510 0.167 0.000 1.373 268 N CA -0.517 52.593 53.050 0.099 0.000 0.807 268 N CB 2.369 40.779 38.487 -0.128 0.000 1.513 268 N HN 0.708 nan 8.380 nan 0.000 0.505 269 S N -0.566 115.248 115.700 0.189 0.000 2.588 269 S HA 0.841 5.327 4.470 0.026 0.000 0.269 269 S C -1.513 173.274 174.600 0.312 0.000 1.157 269 S CA -0.866 57.428 58.200 0.157 0.000 0.824 269 S CB 1.514 64.739 63.200 0.043 0.000 1.126 269 S HN 0.484 nan 8.310 nan 0.000 0.464 270 F N -1.279 118.735 119.950 0.107 0.000 2.654 270 F HA 0.769 5.310 4.527 0.024 0.000 0.308 270 F C -0.680 175.124 175.800 0.007 0.000 1.108 270 F CA -1.020 57.031 58.000 0.086 0.000 0.957 270 F CB 1.006 40.087 39.000 0.134 0.000 1.309 270 F HN 0.828 nan 8.300 nan 0.000 0.446 271 E N 1.307 121.552 120.200 0.074 0.000 2.349 271 E HA 0.636 5.002 4.350 0.026 0.000 0.265 271 E C -1.572 174.969 176.600 -0.098 0.000 1.064 271 E CA -0.672 55.679 56.400 -0.082 0.000 0.886 271 E CB 1.564 31.213 29.700 -0.085 0.000 1.036 271 E HN 0.619 nan 8.360 nan 0.000 0.413 272 V N 4.236 124.017 119.914 -0.221 0.000 2.638 272 V HA 0.400 4.536 4.120 0.026 0.000 0.306 272 V C -0.458 175.423 176.094 -0.356 0.000 1.052 272 V CA -0.791 61.328 62.300 -0.301 0.000 0.885 272 V CB 1.790 33.358 31.823 -0.424 0.000 0.999 272 V HN 0.669 nan 8.190 nan 0.000 0.424 273 R N 3.296 123.516 120.500 -0.466 0.000 2.393 273 R HA 0.712 5.068 4.340 0.026 0.000 0.315 273 R C -1.659 174.508 176.300 -0.222 0.000 0.952 273 R CA -0.389 55.510 56.100 -0.335 0.000 0.842 273 R CB 1.804 31.863 30.300 -0.403 0.000 1.163 273 R HN 0.553 nan 8.270 nan 0.000 0.450 274 V N 5.426 125.256 119.914 -0.140 0.000 2.383 274 V HA 0.384 4.520 4.120 0.026 0.000 0.275 274 V C 0.164 176.265 176.094 0.012 0.000 1.036 274 V CA -0.466 61.794 62.300 -0.067 0.000 0.889 274 V CB 0.550 32.353 31.823 -0.034 0.000 0.985 274 V HN 0.991 nan 8.190 nan 0.000 0.459 275 C N 2.460 121.790 119.300 0.050 0.000 3.288 275 C HA 0.854 5.330 4.460 0.026 0.000 0.318 275 C C 1.350 176.387 174.990 0.078 0.000 1.356 275 C CA -0.242 58.821 59.018 0.075 0.000 1.359 275 C CB 1.304 29.104 27.740 0.100 0.000 1.688 275 C HN 0.886 nan 8.230 nan 0.000 0.467 276 A N -0.668 122.195 122.820 0.072 0.000 1.969 276 A HA 0.127 4.463 4.320 0.026 0.000 0.218 276 A C 0.996 178.615 177.584 0.058 0.000 1.169 276 A CA 1.697 53.772 52.037 0.064 0.000 0.635 276 A CB -0.569 18.467 19.000 0.059 0.000 0.810 276 A HN 1.103 nan 8.150 nan 0.000 0.445 277 C N -0.676 118.660 119.300 0.059 0.000 3.335 277 C HA 0.394 4.869 4.460 0.026 0.000 0.217 277 C C -1.768 173.249 174.990 0.045 0.000 1.330 277 C CA -0.798 58.246 59.018 0.043 0.000 1.470 277 C CB 0.404 28.161 27.740 0.028 0.000 1.806 277 C HN 0.349 nan 8.230 nan 0.000 0.468 278 P HA -0.104 nan 4.420 nan 0.000 0.216 278 P C 1.723 178.990 177.300 -0.055 0.000 1.150 278 P CA 1.776 64.932 63.100 0.093 0.000 0.837 278 P CB 0.245 32.022 31.700 0.128 0.000 0.786 279 G N -0.027 108.742 108.800 -0.051 0.000 2.414 279 G HA2 -0.267 3.709 3.960 0.026 0.000 0.215 279 G HA3 -0.267 3.709 3.960 0.026 0.000 0.215 279 G C 1.702 176.525 174.900 -0.127 0.000 1.188 279 G CA 0.753 45.795 45.100 -0.098 0.000 0.783 279 G HN 0.197 nan 8.290 nan 0.000 0.537 280 R N 0.422 120.878 120.500 -0.074 0.000 2.096 280 R HA -0.139 4.217 4.340 0.026 0.000 0.240 280 R C 1.908 178.146 176.300 -0.103 0.000 1.139 280 R CA 2.158 58.218 56.100 -0.068 0.000 0.952 280 R CB -0.359 29.925 30.300 -0.028 0.000 0.854 280 R HN 0.224 nan 8.270 nan 0.000 0.436 281 D N -0.457 119.881 120.400 -0.104 0.000 2.194 281 D HA -0.104 4.552 4.640 0.026 0.000 0.204 281 D C 1.886 177.984 176.300 -0.338 0.000 0.964 281 D CA 0.759 54.706 54.000 -0.089 0.000 0.846 281 D CB -0.256 40.598 40.800 0.090 0.000 0.962 281 D HN 0.285 nan 8.370 nan 0.000 0.490 282 R N 1.167 121.192 120.500 -0.792 0.000 2.094 282 R HA -0.138 4.218 4.340 0.026 0.000 0.239 282 R C 2.125 178.098 176.300 -0.545 0.000 1.137 282 R CA 1.343 56.627 56.100 -1.361 0.000 0.943 282 R CB 0.063 29.677 30.300 -1.143 0.000 0.850 282 R HN 0.087 nan 8.270 nan 0.000 0.433 283 R N -0.547 119.753 120.500 -0.333 0.000 2.096 283 R HA -0.141 4.215 4.340 0.026 0.000 0.240 283 R C 2.331 178.560 176.300 -0.118 0.000 1.139 283 R CA 2.159 58.152 56.100 -0.179 0.000 0.952 283 R CB -0.753 29.470 30.300 -0.128 0.000 0.854 283 R HN 0.336 nan 8.270 nan 0.000 0.436 284 T N 0.717 115.212 114.554 -0.100 0.000 2.708 284 T HA -0.182 4.184 4.350 0.026 0.000 0.266 284 T C 1.743 176.432 174.700 -0.017 0.000 1.037 284 T CA 1.499 63.573 62.100 -0.042 0.000 1.146 284 T CB -0.118 68.740 68.868 -0.017 0.000 0.865 284 T HN 0.420 nan 8.240 nan 0.000 0.435 285 E N 0.677 120.878 120.200 0.002 0.000 2.107 285 E HA -0.139 4.227 4.350 0.026 0.000 0.191 285 E C 2.124 178.738 176.600 0.022 0.000 0.982 285 E CA 0.897 57.330 56.400 0.056 0.000 0.809 285 E CB 0.056 29.866 29.700 0.183 0.000 0.756 285 E HN 0.557 nan 8.360 nan 0.000 0.459 286 E N -0.023 120.165 120.200 -0.019 0.000 2.051 286 E HA -0.195 4.171 4.350 0.026 0.000 0.192 286 E C 2.155 178.741 176.600 -0.024 0.000 0.991 286 E CA 1.433 57.815 56.400 -0.030 0.000 0.799 286 E CB 0.032 29.692 29.700 -0.068 0.000 0.748 286 E HN 0.067 nan 8.360 nan 0.000 0.449 287 E N -0.225 119.957 120.200 -0.030 0.000 2.102 287 E HA -0.032 4.334 4.350 0.026 0.000 0.190 287 E C 0.872 177.464 176.600 -0.013 0.000 0.971 287 E CA 0.790 57.176 56.400 -0.023 0.000 0.821 287 E CB -0.445 29.238 29.700 -0.028 0.000 0.777 287 E HN 0.469 nan 8.360 nan 0.000 0.460 288 N N 0.000 118.695 118.700 -0.009 0.000 1.763 288 N HA 0.000 4.756 4.740 0.026 0.000 0.220 288 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 288 N CB 0.000 38.488 38.487 0.001 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667