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 2ac0_1_C DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENLR 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 0.000 174.600 174.600 -0.000 0.000 1.055 96 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 96 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 97 V N 1.588 121.500 119.914 -0.002 0.000 2.525 97 V HA 0.582 4.711 4.120 0.014 0.000 0.299 97 V C -2.527 173.564 176.094 -0.005 0.000 1.034 97 V CA -1.422 60.879 62.300 0.002 0.000 0.863 97 V CB 1.174 33.004 31.823 0.011 0.000 0.999 97 V HN 0.926 nan 8.190 nan 0.000 0.423 98 P HA 0.139 nan 4.420 nan 0.000 0.266 98 P C 0.092 177.392 177.300 0.001 0.000 1.195 98 P CA 0.242 63.337 63.100 -0.007 0.000 0.768 98 P CB 0.477 32.169 31.700 -0.013 0.000 0.838 99 S N 1.253 116.957 115.700 0.006 0.000 2.558 99 S HA -0.016 4.463 4.470 0.014 0.000 0.288 99 S C 0.864 175.479 174.600 0.025 0.000 1.318 99 S CA -0.116 58.093 58.200 0.014 0.000 1.056 99 S CB 0.081 63.290 63.200 0.015 0.000 0.853 99 S HN 0.600 nan 8.310 nan 0.000 0.505 100 Q N 2.744 122.560 119.800 0.028 0.000 2.159 100 Q HA 0.310 4.659 4.340 0.014 0.000 0.217 100 Q C 0.006 176.040 176.000 0.057 0.000 0.818 100 Q CA -0.426 55.399 55.803 0.037 0.000 1.008 100 Q CB 0.081 28.832 28.738 0.021 0.000 1.148 100 Q HN 0.536 nan 8.270 nan 0.000 0.491 101 K N 2.127 122.564 120.400 0.061 0.000 2.383 101 K HA 0.116 4.445 4.320 0.014 0.000 0.286 101 K C -0.697 175.976 176.600 0.122 0.000 1.051 101 K CA 0.001 56.332 56.287 0.074 0.000 0.974 101 K CB 0.710 33.242 32.500 0.053 0.000 0.968 101 K HN 0.055 nan 8.250 nan 0.000 0.475 102 T N 4.182 118.808 114.554 0.119 0.000 2.908 102 T HA -0.084 4.274 4.350 0.014 0.000 0.301 102 T C -0.765 174.071 174.700 0.226 0.000 1.019 102 T CA 0.544 62.731 62.100 0.145 0.000 1.152 102 T CB -0.045 68.883 68.868 0.100 0.000 0.966 102 T HN 0.462 nan 8.240 nan 0.000 0.540 103 Y N 2.531 122.889 120.300 0.096 0.000 2.359 103 Y HA 0.278 4.835 4.550 0.012 0.000 0.336 103 Y C 0.729 176.720 175.900 0.153 0.000 1.098 103 Y CA -1.000 57.162 58.100 0.104 0.000 1.272 103 Y CB 0.582 39.102 38.460 0.101 0.000 1.112 103 Y HN 0.669 nan 8.280 nan 0.000 0.481 104 Q N 4.083 123.829 119.800 -0.090 0.000 2.167 104 Q HA 0.198 4.547 4.340 0.014 0.000 0.202 104 Q C 1.197 177.001 176.000 -0.327 0.000 0.970 104 Q CA 1.075 56.802 55.803 -0.126 0.000 0.855 104 Q CB 0.087 28.799 28.738 -0.043 0.000 0.911 104 Q HN 1.048 nan 8.270 nan 0.000 0.438 105 G N 0.180 108.571 108.800 -0.682 0.000 2.698 105 G HA2 -0.297 3.671 3.960 0.014 0.000 0.233 105 G HA3 -0.297 3.671 3.960 0.014 0.000 0.233 105 G C 0.362 175.094 174.900 -0.281 0.000 1.352 105 G CA -0.106 44.531 45.100 -0.773 0.000 0.879 105 G HN 0.226 nan 8.290 nan 0.000 0.567 106 S N -0.673 114.857 115.700 -0.283 0.000 2.481 106 S HA 0.032 4.510 4.470 0.014 0.000 0.231 106 S C 1.477 175.751 174.600 -0.543 0.000 0.996 106 S CA 2.014 59.966 58.200 -0.412 0.000 0.942 106 S CB -0.180 62.681 63.200 -0.565 0.000 0.768 106 S HN 0.487 nan 8.310 nan 0.000 0.520 107 Y N 0.717 120.972 120.300 -0.075 0.000 2.485 107 Y HA 0.360 4.917 4.550 0.013 0.000 0.260 107 Y C 1.542 177.444 175.900 0.003 0.000 1.173 107 Y CA -0.592 57.476 58.100 -0.052 0.000 1.252 107 Y CB -0.339 38.053 38.460 -0.113 0.000 1.123 107 Y HN 0.210 nan 8.280 nan 0.000 0.524 108 G N 1.430 110.272 108.800 0.070 0.000 2.371 108 G HA2 -0.355 3.613 3.960 0.014 0.000 0.299 108 G HA3 -0.355 3.613 3.960 0.014 0.000 0.299 108 G C -0.150 174.852 174.900 0.171 0.000 1.014 108 G CA -0.096 45.051 45.100 0.078 0.000 1.097 108 G HN 0.311 nan 8.290 nan 0.000 0.512 109 F N 1.077 121.027 119.950 0.000 0.000 2.504 109 F HA 0.675 5.214 4.527 0.021 0.000 0.369 109 F C 0.696 176.524 175.800 0.047 0.000 1.082 109 F CA -0.852 57.165 58.000 0.028 0.000 1.216 109 F CB 0.536 39.526 39.000 -0.016 0.000 1.108 109 F HN 0.339 nan 8.300 nan 0.000 0.554 110 R N 5.045 125.374 120.500 -0.285 0.000 2.740 110 R HA 0.621 4.970 4.340 0.014 0.000 0.273 110 R C -1.338 174.758 176.300 -0.340 0.000 0.998 110 R CA -0.893 55.003 56.100 -0.341 0.000 0.900 110 R CB 1.924 32.153 30.300 -0.119 0.000 1.223 110 R HN 0.628 nan 8.270 nan 0.000 0.466 111 L N 0.411 121.443 121.223 -0.319 0.000 2.352 111 L HA 0.823 5.171 4.340 0.014 0.000 0.269 111 L C 0.497 177.174 176.870 -0.322 0.000 1.034 111 L CA -0.820 53.851 54.840 -0.282 0.000 0.806 111 L CB 1.788 43.637 42.059 -0.350 0.000 1.244 111 L HN 0.767 nan 8.230 nan 0.000 0.447 112 G N 0.422 108.964 108.800 -0.431 0.000 2.619 112 G HA2 0.747 4.715 3.960 0.014 0.000 0.296 112 G HA3 0.747 4.715 3.960 0.014 0.000 0.296 112 G C -1.700 172.713 174.900 -0.812 0.000 1.334 112 G CA -0.302 44.585 45.100 -0.355 0.000 0.934 112 G HN 0.275 nan 8.290 nan 0.000 0.476 113 F N -0.754 119.019 119.950 -0.295 0.000 2.629 113 F HA 0.579 5.144 4.527 0.063 0.000 0.316 113 F C 0.355 175.926 175.800 -0.382 0.000 1.081 113 F CA -0.919 56.857 58.000 -0.374 0.000 0.954 113 F CB 1.826 40.386 39.000 -0.733 0.000 1.337 113 F HN 0.197 nan 8.300 nan 0.000 0.474 114 L N 0.774 121.952 121.223 -0.076 0.000 2.466 114 L HA 0.308 4.656 4.340 0.014 0.000 0.257 114 L C -0.661 176.087 176.870 -0.202 0.000 1.189 114 L CA -0.482 54.225 54.840 -0.222 0.000 0.813 114 L CB 0.536 42.568 42.059 -0.046 0.000 1.118 114 L HN 0.629 nan 8.230 nan 0.000 0.471 115 H N -0.619 118.529 119.070 0.130 0.000 2.539 115 H HA 0.141 4.701 4.556 0.006 0.000 0.247 115 H C 0.273 175.654 175.328 0.088 0.000 1.363 115 H CA -0.316 55.805 56.048 0.122 0.000 1.371 115 H CB 0.617 30.438 29.762 0.100 0.000 1.438 115 H HN 0.561 nan 8.280 nan 0.000 0.523 116 S N 0.923 116.715 115.700 0.154 0.000 2.540 116 S HA 0.403 4.881 4.470 0.014 0.000 0.218 116 S C 1.298 175.942 174.600 0.072 0.000 0.977 116 S CA -0.032 58.226 58.200 0.097 0.000 0.918 116 S CB 0.526 63.772 63.200 0.076 0.000 0.806 116 S HN 0.871 nan 8.310 nan 0.000 0.496 117 G N 1.583 110.427 108.800 0.072 0.000 2.681 117 G HA2 -0.147 3.821 3.960 0.014 0.000 0.220 117 G HA3 -0.147 3.821 3.960 0.014 0.000 0.220 117 G C 0.119 175.017 174.900 -0.003 0.000 1.353 117 G CA 0.116 45.234 45.100 0.030 0.000 0.872 117 G HN 1.173 nan 8.290 nan 0.000 0.557 118 T N -2.400 112.138 114.554 -0.027 0.000 3.339 118 T HA 0.743 5.101 4.350 0.014 0.000 0.292 118 T C 0.899 175.572 174.700 -0.045 0.000 1.012 118 T CA 1.284 63.347 62.100 -0.061 0.000 0.937 118 T CB 0.323 69.130 68.868 -0.101 0.000 1.164 118 T HN 2.294 nan 8.240 nan 0.000 0.509 119 A N 1.785 124.592 122.820 -0.021 0.000 2.586 119 A HA 0.244 4.573 4.320 0.014 0.000 0.231 119 A C 1.703 179.277 177.584 -0.016 0.000 1.055 119 A CA 0.112 52.141 52.037 -0.014 0.000 0.756 119 A CB 0.160 19.160 19.000 -0.001 0.000 0.988 119 A HN 0.550 nan 8.150 nan 0.000 0.509 120 K N 0.695 121.087 120.400 -0.013 0.000 2.044 120 K HA -0.174 4.154 4.320 0.014 0.000 0.210 120 K C 1.284 177.883 176.600 -0.001 0.000 1.049 120 K CA 2.020 58.300 56.287 -0.013 0.000 0.927 120 K CB -0.115 32.382 32.500 -0.006 0.000 0.713 120 K HN 0.894 nan 8.250 nan 0.000 0.443 121 S N -0.050 115.654 115.700 0.008 0.000 2.711 121 S HA 0.132 4.610 4.470 0.014 0.000 0.247 121 S C -0.077 174.538 174.600 0.025 0.000 1.079 121 S CA -0.803 57.409 58.200 0.020 0.000 1.050 121 S CB 0.462 63.675 63.200 0.021 0.000 0.885 121 S HN 0.094 nan 8.310 nan 0.000 0.498 122 V N 2.591 122.518 119.914 0.022 0.000 2.752 122 V HA 0.012 4.140 4.120 0.014 0.000 0.306 122 V C 1.480 177.600 176.094 0.045 0.000 1.099 122 V CA 1.304 63.622 62.300 0.030 0.000 1.240 122 V CB 0.368 32.207 31.823 0.027 0.000 0.887 122 V HN 0.731 nan 8.190 nan 0.000 0.499 123 T N 4.845 119.427 114.554 0.046 0.000 2.777 123 T HA -0.072 4.286 4.350 0.014 0.000 0.266 123 T C 0.481 175.228 174.700 0.078 0.000 1.040 123 T CA 1.575 63.709 62.100 0.055 0.000 1.141 123 T CB -0.129 68.764 68.868 0.042 0.000 0.868 123 T HN 0.804 nan 8.240 nan 0.000 0.444 124 C N 1.362 120.713 119.300 0.084 0.000 2.642 124 C HA 0.697 5.165 4.460 0.014 0.000 0.344 124 C C -0.485 174.579 174.990 0.122 0.000 1.110 124 C CA -0.517 58.570 59.018 0.115 0.000 1.298 124 C CB 0.919 28.730 27.740 0.118 0.000 1.827 124 C HN 0.378 nan 8.230 nan 0.000 0.467 125 T N 3.651 118.299 114.554 0.157 0.000 2.883 125 T HA 0.665 5.024 4.350 0.014 0.000 0.301 125 T C -2.029 172.810 174.700 0.233 0.000 1.158 125 T CA -0.234 61.963 62.100 0.161 0.000 1.007 125 T CB 1.640 70.560 68.868 0.086 0.000 1.186 125 T HN 0.833 nan 8.240 nan 0.000 0.499 126 Y N 2.042 122.373 120.300 0.051 0.000 2.391 126 Y HA 0.659 5.288 4.550 0.131 0.000 0.341 126 Y C -0.434 175.473 175.900 0.012 0.000 0.965 126 Y CA -0.739 57.340 58.100 -0.035 0.000 1.067 126 Y CB 2.058 40.386 38.460 -0.220 0.000 1.199 126 Y HN 0.552 nan 8.280 nan 0.000 0.450 127 S N 8.495 123.845 115.700 -0.583 0.000 2.423 127 S HA 0.347 4.826 4.470 0.014 0.000 0.317 127 S C -1.923 172.187 174.600 -0.816 0.000 1.065 127 S CA -1.738 56.185 58.200 -0.461 0.000 1.111 127 S CB 0.787 63.913 63.200 -0.125 0.000 0.968 127 S HN 0.667 nan 8.310 nan 0.000 0.474 128 P HA -0.035 nan 4.420 nan 0.000 0.218 128 P C 1.380 178.587 177.300 -0.155 0.000 1.149 128 P CA 1.081 64.021 63.100 -0.267 0.000 0.817 128 P CB -0.032 31.689 31.700 0.036 0.000 0.785 129 A N 0.185 122.930 122.820 -0.125 0.000 1.940 129 A HA -0.124 4.204 4.320 0.014 0.000 0.219 129 A C 2.211 179.755 177.584 -0.067 0.000 1.176 129 A CA 1.444 53.439 52.037 -0.070 0.000 0.631 129 A CB -1.488 17.478 19.000 -0.056 0.000 0.814 129 A HN 0.191 nan 8.150 nan 0.000 0.446 130 L N -1.237 119.924 121.223 -0.103 0.000 2.607 130 L HA 0.100 4.448 4.340 0.014 0.000 0.228 130 L C 0.654 177.468 176.870 -0.094 0.000 1.123 130 L CA 0.101 54.902 54.840 -0.066 0.000 0.890 130 L CB -0.385 41.671 42.059 -0.005 0.000 1.103 130 L HN 0.496 nan 8.230 nan 0.000 0.468 131 N N 2.363 120.968 118.700 -0.160 0.000 2.689 131 N HA -0.274 4.475 4.740 0.014 0.000 0.263 131 N C -0.215 175.248 175.510 -0.078 0.000 0.987 131 N CA 0.874 53.866 53.050 -0.097 0.000 0.782 131 N CB -0.597 37.949 38.487 0.099 0.000 0.903 131 N HN 0.434 nan 8.380 nan 0.000 0.547 132 K N 0.956 121.166 120.400 -0.318 0.000 2.535 132 K HA 0.385 4.714 4.320 0.014 0.000 0.250 132 K C -0.824 175.653 176.600 -0.205 0.000 0.948 132 K CA -0.907 55.262 56.287 -0.198 0.000 0.796 132 K CB 0.766 33.126 32.500 -0.234 0.000 1.216 132 K HN 0.204 nan 8.250 nan 0.000 0.432 133 M N 4.562 124.121 119.600 -0.070 0.000 2.180 133 M HA 0.425 4.914 4.480 0.014 0.000 0.358 133 M C -1.802 174.377 176.300 -0.202 0.000 1.233 133 M CA 0.149 55.450 55.300 0.001 0.000 1.114 133 M CB 0.394 33.045 32.600 0.085 0.000 1.594 133 M HN 0.476 nan 8.290 nan 0.000 0.467 134 F N 5.429 125.363 119.950 -0.028 0.000 2.449 134 F HA 0.646 5.086 4.527 -0.146 0.000 0.342 134 F C -0.116 175.676 175.800 -0.013 0.000 1.127 134 F CA -0.389 57.591 58.000 -0.034 0.000 0.975 134 F CB 1.293 40.273 39.000 -0.034 0.000 1.146 134 F HN 0.919 nan 8.300 nan 0.000 0.444 135 C N 1.026 120.385 119.300 0.098 0.000 3.288 135 C HA 0.654 5.123 4.460 0.014 0.000 0.318 135 C C -1.033 174.001 174.990 0.075 0.000 1.356 135 C CA -1.092 57.980 59.018 0.089 0.000 1.359 135 C CB 1.468 29.252 27.740 0.073 0.000 1.688 135 C HN 0.796 nan 8.230 nan 0.000 0.467 136 Q N 0.799 120.652 119.800 0.088 0.000 2.230 136 Q HA 0.466 4.815 4.340 0.014 0.000 0.248 136 Q C -0.360 175.692 176.000 0.087 0.000 0.915 136 Q CA -0.562 55.287 55.803 0.077 0.000 0.900 136 Q CB 1.827 30.607 28.738 0.069 0.000 1.229 136 Q HN 0.780 nan 8.270 nan 0.000 0.439 137 L N 1.807 123.070 121.223 0.067 0.000 2.601 137 L HA -0.092 4.256 4.340 0.014 0.000 0.277 137 L C 0.583 177.485 176.870 0.054 0.000 1.219 137 L CA 1.039 55.909 54.840 0.051 0.000 0.915 137 L CB 0.075 42.128 42.059 -0.010 0.000 1.160 137 L HN 1.044 nan 8.230 nan 0.000 0.494 138 A N 2.532 125.396 122.820 0.073 0.000 3.413 138 A HA -0.201 4.127 4.320 0.014 0.000 0.268 138 A C 0.627 178.254 177.584 0.071 0.000 1.128 138 A CA 1.378 53.452 52.037 0.062 0.000 1.062 138 A CB -1.585 17.431 19.000 0.027 0.000 1.121 138 A HN 0.648 nan 8.150 nan 0.000 0.895 139 K N 0.578 121.030 120.400 0.087 0.000 2.098 139 K HA 0.507 4.835 4.320 0.014 0.000 0.244 139 K C 0.311 176.960 176.600 0.081 0.000 1.014 139 K CA 0.025 56.353 56.287 0.069 0.000 0.917 139 K CB 0.178 32.716 32.500 0.062 0.000 1.072 139 K HN 0.328 nan 8.250 nan 0.000 0.477 140 T N 1.078 115.645 114.554 0.021 0.000 2.834 140 T HA 0.090 4.448 4.350 0.014 0.000 0.298 140 T C -0.045 174.671 174.700 0.028 0.000 0.966 140 T CA -0.025 62.053 62.100 -0.036 0.000 1.141 140 T CB -0.192 68.540 68.868 -0.225 0.000 0.905 140 T HN 0.393 nan 8.240 nan 0.000 0.535 141 C N 7.335 126.713 119.300 0.130 0.000 2.409 141 C HA 0.383 4.851 4.460 0.014 0.000 0.297 141 C C -2.316 172.824 174.990 0.251 0.000 1.083 141 C CA -1.776 57.385 59.018 0.238 0.000 1.515 141 C CB -0.164 27.838 27.740 0.437 0.000 1.869 141 C HN 0.638 nan 8.230 nan 0.000 0.413 142 P HA 0.331 nan 4.420 nan 0.000 0.276 142 P C -0.673 176.719 177.300 0.154 0.000 1.230 142 P CA 0.091 63.312 63.100 0.201 0.000 0.776 142 P CB 0.841 32.623 31.700 0.137 0.000 0.888 143 V N 4.426 124.413 119.914 0.122 0.000 2.531 143 V HA 0.269 4.398 4.120 0.014 0.000 0.301 143 V C -0.055 175.982 176.094 -0.094 0.000 1.034 143 V CA -0.567 61.698 62.300 -0.058 0.000 0.865 143 V CB 1.592 33.526 31.823 0.185 0.000 0.995 143 V HN 0.459 nan 8.190 nan 0.000 0.424 144 Q N 4.458 124.131 119.800 -0.212 0.000 2.241 144 Q HA 0.673 5.021 4.340 0.014 0.000 0.254 144 Q C -1.148 174.859 176.000 0.011 0.000 0.917 144 Q CA -0.510 55.231 55.803 -0.102 0.000 0.919 144 Q CB 2.319 31.064 28.738 0.012 0.000 1.237 144 Q HN 0.591 nan 8.270 nan 0.000 0.434 145 L N 2.262 123.501 121.223 0.027 0.000 2.287 145 L HA 0.468 4.816 4.340 0.014 0.000 0.287 145 L C -1.106 175.848 176.870 0.141 0.000 1.022 145 L CA -0.617 54.375 54.840 0.254 0.000 0.814 145 L CB 0.598 42.859 42.059 0.338 0.000 1.217 145 L HN 0.530 nan 8.230 nan 0.000 0.420 146 W N 3.807 125.178 121.300 0.118 0.000 2.587 146 W HA 0.640 5.310 4.660 0.016 0.000 0.324 146 W C -0.443 176.170 176.519 0.156 0.000 1.040 146 W CA -0.675 56.724 57.345 0.089 0.000 1.222 146 W CB 1.989 31.454 29.460 0.008 0.000 1.381 146 W HN 0.188 nan 8.180 nan 0.000 0.483 147 V N -0.577 119.541 119.914 0.339 0.000 2.962 147 V HA 0.507 4.636 4.120 0.014 0.000 0.313 147 V C -0.021 176.201 176.094 0.213 0.000 1.099 147 V CA -0.822 61.638 62.300 0.265 0.000 0.971 147 V CB 2.433 34.365 31.823 0.182 0.000 1.028 147 V HN 0.506 nan 8.190 nan 0.000 0.430 148 D N 1.542 122.049 120.400 0.178 0.000 2.249 148 D HA 0.119 4.767 4.640 0.014 0.000 0.205 148 D C 0.869 177.242 176.300 0.122 0.000 0.962 148 D CA 1.627 55.706 54.000 0.133 0.000 0.860 148 D CB 0.462 41.316 40.800 0.091 0.000 0.955 148 D HN 0.881 nan 8.370 nan 0.000 0.505 149 S N -1.584 114.210 115.700 0.157 0.000 2.579 149 S HA 0.439 4.917 4.470 0.014 0.000 0.272 149 S C -0.494 174.214 174.600 0.179 0.000 1.141 149 S CA -0.938 57.359 58.200 0.161 0.000 0.843 149 S CB 1.986 65.282 63.200 0.159 0.000 1.122 149 S HN -0.178 nan 8.310 nan 0.000 0.468 150 T N 4.102 118.717 114.554 0.102 0.000 2.779 150 T HA 0.432 4.790 4.350 0.014 0.000 0.296 150 T C -2.278 172.299 174.700 -0.205 0.000 0.938 150 T CA -0.528 61.565 62.100 -0.012 0.000 1.119 150 T CB 0.065 68.957 68.868 0.040 0.000 0.891 150 T HN 0.468 nan 8.240 nan 0.000 0.526 151 P HA 0.310 nan 4.420 nan 0.000 0.274 151 P C -2.630 174.380 177.300 -0.484 0.000 1.237 151 P CA -1.746 60.693 63.100 -1.102 0.000 0.793 151 P CB -0.470 30.432 31.700 -1.331 0.000 0.977 152 P HA 0.184 nan 4.420 nan 0.000 0.272 152 P C -2.230 175.009 177.300 -0.102 0.000 1.230 152 P CA -1.283 61.734 63.100 -0.138 0.000 0.788 152 P CB -1.240 30.413 31.700 -0.078 0.000 0.949 153 P HA 0.020 nan 4.420 nan 0.000 0.269 153 P C 0.779 178.061 177.300 -0.031 0.000 1.209 153 P CA 0.778 63.865 63.100 -0.022 0.000 0.776 153 P CB 0.238 31.928 31.700 -0.016 0.000 0.876 154 G N 1.286 110.072 108.800 -0.023 0.000 2.213 154 G HA2 -0.203 3.765 3.960 0.014 0.000 0.236 154 G HA3 -0.203 3.765 3.960 0.014 0.000 0.236 154 G C 0.333 175.210 174.900 -0.038 0.000 0.991 154 G CA 0.125 45.209 45.100 -0.028 0.000 0.629 154 G HN 0.665 nan 8.290 nan 0.000 0.517 155 T N 2.462 116.983 114.554 -0.056 0.000 2.930 155 T HA 0.513 4.872 4.350 0.014 0.000 0.306 155 T C 0.652 175.335 174.700 -0.028 0.000 1.045 155 T CA 0.312 62.353 62.100 -0.098 0.000 1.134 155 T CB 0.737 69.459 68.868 -0.242 0.000 0.961 155 T HN 0.466 nan 8.240 nan 0.000 0.545 156 R N 1.251 121.720 120.500 -0.051 0.000 2.854 156 R HA 0.719 5.067 4.340 0.014 0.000 0.271 156 R C -1.457 174.823 176.300 -0.033 0.000 0.994 156 R CA -0.955 55.130 56.100 -0.023 0.000 0.945 156 R CB 1.991 32.274 30.300 -0.027 0.000 1.194 156 R HN 0.336 nan 8.270 nan 0.000 0.476 157 V N 2.009 121.923 119.914 -0.001 0.000 2.443 157 V HA 0.435 4.563 4.120 0.014 0.000 0.293 157 V C -0.264 175.866 176.094 0.061 0.000 1.021 157 V CA -0.804 61.510 62.300 0.023 0.000 0.848 157 V CB 1.658 33.525 31.823 0.073 0.000 0.998 157 V HN 0.631 nan 8.190 nan 0.000 0.424 158 R N 3.301 123.842 120.500 0.069 0.000 2.589 158 R HA 0.868 5.216 4.340 0.014 0.000 0.293 158 R C -0.633 175.726 176.300 0.097 0.000 0.963 158 R CA -0.333 55.809 56.100 0.070 0.000 0.905 158 R CB 1.887 32.210 30.300 0.038 0.000 1.144 158 R HN 0.817 nan 8.270 nan 0.000 0.459 159 A N 4.694 127.556 122.820 0.070 0.000 2.365 159 A HA 0.669 4.997 4.320 0.014 0.000 0.318 159 A C -1.089 176.465 177.584 -0.050 0.000 1.091 159 A CA -0.811 51.206 52.037 -0.032 0.000 0.763 159 A CB 1.624 20.483 19.000 -0.234 0.000 1.248 159 A HN 0.811 nan 8.150 nan 0.000 0.442 160 M N 2.253 121.805 119.600 -0.081 0.000 2.371 160 M HA 0.662 5.151 4.480 0.014 0.000 0.287 160 M C -1.112 175.118 176.300 -0.117 0.000 1.149 160 M CA -0.471 54.785 55.300 -0.073 0.000 0.929 160 M CB 1.949 34.524 32.600 -0.041 0.000 1.683 160 M HN 0.989 nan 8.290 nan 0.000 0.470 161 A N 4.952 127.697 122.820 -0.125 0.000 2.306 161 A HA 0.857 5.185 4.320 0.014 0.000 0.314 161 A C -0.770 176.692 177.584 -0.204 0.000 1.164 161 A CA -0.722 51.217 52.037 -0.163 0.000 0.822 161 A CB 0.453 19.364 19.000 -0.149 0.000 1.130 161 A HN 0.932 nan 8.150 nan 0.000 0.496 162 I N -1.959 118.482 120.570 -0.216 0.000 2.969 162 I HA 0.624 4.802 4.170 0.014 0.000 0.307 162 I C -1.338 174.633 176.117 -0.243 0.000 1.149 162 I CA -1.151 60.023 61.300 -0.210 0.000 1.008 162 I CB 1.544 39.495 38.000 -0.082 0.000 1.232 162 I HN 0.536 nan 8.210 nan 0.000 0.435 163 Y N 2.521 122.818 120.300 -0.006 0.000 2.511 163 Y HA 0.155 4.711 4.550 0.009 0.000 0.332 163 Y C 1.473 177.382 175.900 0.016 0.000 1.177 163 Y CA 0.049 58.156 58.100 0.012 0.000 1.422 163 Y CB 0.866 39.361 38.460 0.058 0.000 1.271 163 Y HN 0.659 nan 8.280 nan 0.000 0.550 164 K N 1.574 122.081 120.400 0.179 0.000 2.076 164 K HA -0.072 4.257 4.320 0.014 0.000 0.204 164 K C -0.121 176.541 176.600 0.102 0.000 1.051 164 K CA 0.741 57.083 56.287 0.093 0.000 0.949 164 K CB 0.126 32.660 32.500 0.058 0.000 0.726 164 K HN 0.734 nan 8.250 nan 0.000 0.443 165 Q N 0.913 120.799 119.800 0.144 0.000 2.313 165 Q HA 0.045 4.393 4.340 0.014 0.000 0.266 165 Q C 0.798 176.831 176.000 0.054 0.000 0.989 165 Q CA -0.296 55.564 55.803 0.095 0.000 0.890 165 Q CB 1.590 30.408 28.738 0.134 0.000 1.200 165 Q HN 0.165 nan 8.270 nan 0.000 0.396 166 S N 2.292 117.995 115.700 0.005 0.000 2.380 166 S HA -0.303 4.175 4.470 0.014 0.000 0.229 166 S C 1.651 176.215 174.600 -0.061 0.000 1.043 166 S CA 1.960 60.151 58.200 -0.015 0.000 1.038 166 S CB -0.198 62.987 63.200 -0.024 0.000 0.872 166 S HN 0.804 nan 8.310 nan 0.000 0.456 167 Q N 0.104 119.805 119.800 -0.164 0.000 2.437 167 Q HA -0.094 4.254 4.340 0.014 0.000 0.210 167 Q C 0.865 176.638 176.000 -0.379 0.000 0.972 167 Q CA 1.221 56.847 55.803 -0.294 0.000 0.903 167 Q CB -0.275 28.213 28.738 -0.416 0.000 0.967 167 Q HN 0.613 nan 8.270 nan 0.000 0.486 168 H N -0.768 118.288 119.070 -0.024 0.000 2.755 168 H HA 0.260 4.823 4.556 0.011 0.000 0.273 168 H C 1.272 176.654 175.328 0.090 0.000 1.055 168 H CA -0.055 55.962 56.048 -0.052 0.000 1.191 168 H CB 0.330 29.952 29.762 -0.234 0.000 1.536 168 H HN 0.256 nan 8.280 nan 0.000 0.529 169 M N 0.984 120.686 119.600 0.170 0.000 2.213 169 M HA -0.127 4.362 4.480 0.014 0.000 0.263 169 M C 2.082 178.464 176.300 0.137 0.000 1.062 169 M CA 1.791 57.188 55.300 0.162 0.000 1.105 169 M CB 0.084 32.734 32.600 0.083 0.000 1.385 169 M HN 0.202 nan 8.290 nan 0.000 0.417 170 T N -2.741 111.878 114.554 0.109 0.000 3.113 170 T HA 0.006 4.364 4.350 0.014 0.000 0.256 170 T C 0.567 175.337 174.700 0.117 0.000 1.131 170 T CA 0.023 62.175 62.100 0.088 0.000 1.074 170 T CB -0.276 68.628 68.868 0.060 0.000 0.944 170 T HN 0.411 nan 8.240 nan 0.000 0.516 171 E N 1.603 121.911 120.200 0.180 0.000 2.229 171 E HA 0.363 4.722 4.350 0.014 0.000 0.283 171 E C -0.629 176.102 176.600 0.218 0.000 1.030 171 E CA -0.640 55.880 56.400 0.199 0.000 0.836 171 E CB 1.071 30.898 29.700 0.212 0.000 1.068 171 E HN 0.113 nan 8.360 nan 0.000 0.401 172 V N 4.619 124.599 119.914 0.110 0.000 2.673 172 V HA -0.029 4.100 4.120 0.014 0.000 0.303 172 V C 0.228 176.303 176.094 -0.031 0.000 1.046 172 V CA -0.239 62.054 62.300 -0.012 0.000 1.126 172 V CB 1.103 32.883 31.823 -0.072 0.000 0.934 172 V HN 0.471 nan 8.190 nan 0.000 0.487 173 V N 7.212 126.996 119.914 -0.217 0.000 2.455 173 V HA 0.418 4.546 4.120 0.014 0.000 0.273 173 V C 0.411 176.402 176.094 -0.172 0.000 1.045 173 V CA -0.134 61.985 62.300 -0.300 0.000 0.976 173 V CB 0.504 32.021 31.823 -0.510 0.000 0.993 173 V HN 0.908 nan 8.190 nan 0.000 0.475 174 R N 3.505 123.986 120.500 -0.033 0.000 2.855 174 R HA 0.621 4.969 4.340 0.014 0.000 0.266 174 R C -0.589 175.771 176.300 0.101 0.000 1.034 174 R CA -1.147 54.984 56.100 0.052 0.000 0.944 174 R CB 2.093 32.434 30.300 0.069 0.000 1.219 174 R HN 0.544 nan 8.270 nan 0.000 0.474 175 R N 0.345 120.925 120.500 0.133 0.000 2.641 175 R HA 0.152 4.500 4.340 0.014 0.000 0.269 175 R C 0.391 176.770 176.300 0.132 0.000 1.074 175 R CA -0.314 55.864 56.100 0.130 0.000 1.133 175 R CB 0.298 30.671 30.300 0.123 0.000 1.029 175 R HN 0.699 nan 8.270 nan 0.000 0.488 176 C N 1.036 120.431 119.300 0.157 0.000 2.705 176 C HA 0.213 4.681 4.460 0.014 0.000 0.382 176 C C -1.154 173.903 174.990 0.112 0.000 1.322 176 C CA -1.567 57.533 59.018 0.138 0.000 2.290 176 C CB 0.361 28.201 27.740 0.167 0.000 2.650 176 C HN 0.607 nan 8.230 nan 0.000 0.695 177 P HA -0.144 nan 4.420 nan 0.000 0.218 177 P C 1.380 178.720 177.300 0.067 0.000 1.148 177 P CA 2.073 65.213 63.100 0.066 0.000 0.822 177 P CB -0.303 31.430 31.700 0.055 0.000 0.784 178 H N -0.760 118.291 119.070 -0.031 0.000 2.299 178 H HA -0.108 4.456 4.556 0.013 0.000 0.302 178 H C 1.880 177.157 175.328 -0.085 0.000 1.078 178 H CA 1.942 57.928 56.048 -0.104 0.000 1.323 178 H CB -0.939 28.692 29.762 -0.218 0.000 1.381 178 H HN 0.201 nan 8.280 nan 0.000 0.498 179 H N -0.560 118.383 119.070 -0.212 0.000 2.428 179 H HA -0.033 4.532 4.556 0.015 0.000 0.296 179 H C 2.182 177.424 175.328 -0.144 0.000 1.062 179 H CA 0.957 56.846 56.048 -0.265 0.000 1.350 179 H CB 0.140 29.852 29.762 -0.083 0.000 1.403 179 H HN 0.669 nan 8.280 nan 0.000 0.533 180 E N 1.619 121.846 120.200 0.045 0.000 2.219 180 E HA -0.218 4.141 4.350 0.014 0.000 0.198 180 E C 1.478 178.068 176.600 -0.016 0.000 0.998 180 E CA 1.143 57.557 56.400 0.024 0.000 0.818 180 E CB 0.066 29.793 29.700 0.045 0.000 0.741 180 E HN 0.445 nan 8.360 nan 0.000 0.477 181 R N -0.192 120.279 120.500 -0.049 0.000 2.362 181 R HA 0.133 4.482 4.340 0.014 0.000 0.227 181 R C 1.912 178.173 176.300 -0.065 0.000 0.905 181 R CA 0.502 56.575 56.100 -0.045 0.000 1.067 181 R CB 0.220 30.508 30.300 -0.020 0.000 1.078 181 R HN 0.401 nan 8.270 nan 0.000 0.516 182 C N 0.291 119.526 119.300 -0.110 0.000 2.626 182 C HA 0.172 4.640 4.460 0.014 0.000 0.266 182 C C 1.124 176.094 174.990 -0.033 0.000 1.317 182 C CA -0.374 58.590 59.018 -0.090 0.000 1.716 182 C CB -1.024 26.625 27.740 -0.152 0.000 1.819 182 C HN 0.500 nan 8.230 nan 0.000 0.578 183 S N 0.940 116.622 115.700 -0.030 0.000 3.608 183 S HA -0.210 4.269 4.470 0.014 0.000 0.382 183 S C -0.217 174.374 174.600 -0.016 0.000 0.945 183 S CA 1.081 59.268 58.200 -0.022 0.000 1.256 183 S CB -2.624 60.567 63.200 -0.015 0.000 0.913 183 S HN 0.986 nan 8.310 nan 0.000 0.518 184 D N -0.630 119.760 120.400 -0.017 0.000 2.559 184 D HA 0.394 5.043 4.640 0.014 0.000 0.234 184 D C 0.320 176.606 176.300 -0.024 0.000 1.226 184 D CA 0.065 54.058 54.000 -0.010 0.000 0.830 184 D CB 0.481 41.282 40.800 0.001 0.000 1.028 184 D HN 0.439 nan 8.370 nan 0.000 0.492 185 S N 0.852 116.528 115.700 -0.039 0.000 2.563 185 S HA 0.022 4.500 4.470 0.014 0.000 0.284 185 S C 0.877 175.451 174.600 -0.043 0.000 1.331 185 S CA -0.194 57.970 58.200 -0.060 0.000 1.047 185 S CB 0.553 63.707 63.200 -0.077 0.000 0.859 185 S HN 0.374 nan 8.310 nan 0.000 0.514 186 D N 1.919 122.291 120.400 -0.046 0.000 2.328 186 D HA 0.168 4.817 4.640 0.014 0.000 0.226 186 D C 1.207 177.490 176.300 -0.028 0.000 1.066 186 D CA 0.674 54.659 54.000 -0.024 0.000 0.861 186 D CB -0.632 40.164 40.800 -0.007 0.000 0.912 186 D HN 0.833 nan 8.370 nan 0.000 0.521 187 G N 0.107 108.879 108.800 -0.046 0.000 2.176 187 G HA2 -0.300 3.669 3.960 0.014 0.000 0.253 187 G HA3 -0.300 3.669 3.960 0.014 0.000 0.253 187 G C 0.786 175.655 174.900 -0.051 0.000 0.979 187 G CA 0.540 45.614 45.100 -0.044 0.000 0.641 187 G HN 0.441 nan 8.290 nan 0.000 0.530 188 L N -0.548 120.637 121.223 -0.063 0.000 2.663 188 L HA 0.601 4.949 4.340 0.014 0.000 0.218 188 L C 1.721 178.473 176.870 -0.197 0.000 1.043 188 L CA 0.549 55.362 54.840 -0.046 0.000 0.876 188 L CB -0.106 41.984 42.059 0.053 0.000 1.263 188 L HN 0.361 nan 8.230 nan 0.000 0.486 189 A N 1.421 124.032 122.820 -0.348 0.000 2.363 189 A HA 0.513 4.841 4.320 0.014 0.000 0.270 189 A C -2.355 174.850 177.584 -0.633 0.000 1.121 189 A CA -1.127 50.395 52.037 -0.859 0.000 0.800 189 A CB -0.407 18.223 19.000 -0.617 0.000 1.052 189 A HN -0.073 nan 8.150 nan 0.000 0.493 190 P HA 0.157 nan 4.420 nan 0.000 0.271 190 P C -1.997 175.122 177.300 -0.302 0.000 1.216 190 P CA -1.254 61.558 63.100 -0.480 0.000 0.771 190 P CB 0.235 31.592 31.700 -0.572 0.000 0.864 191 P HA -0.140 nan 4.420 nan 0.000 0.225 191 P C 0.795 178.079 177.300 -0.026 0.000 1.148 191 P CA 1.410 64.458 63.100 -0.087 0.000 0.779 191 P CB 0.146 31.810 31.700 -0.059 0.000 0.780 192 Q N -1.646 118.152 119.800 -0.003 0.000 2.389 192 Q HA 0.005 4.353 4.340 0.014 0.000 0.204 192 Q C 0.897 176.967 176.000 0.115 0.000 0.944 192 Q CA 0.460 56.308 55.803 0.074 0.000 0.908 192 Q CB -0.688 28.111 28.738 0.102 0.000 1.002 192 Q HN 0.532 nan 8.270 nan 0.000 0.493 193 H N 0.448 119.425 119.070 -0.155 0.000 2.767 193 H HA -0.005 4.560 4.556 0.014 0.000 0.316 193 H C 0.759 176.108 175.328 0.034 0.000 1.059 193 H CA -0.468 55.539 56.048 -0.069 0.000 1.461 193 H CB 1.287 30.971 29.762 -0.130 0.000 1.475 193 H HN 0.105 nan 8.280 nan 0.000 0.531 194 L N 5.122 126.431 121.223 0.143 0.000 2.017 194 L HA -0.020 4.328 4.340 0.014 0.000 0.208 194 L C 0.548 177.437 176.870 0.031 0.000 1.073 194 L CA 1.709 56.602 54.840 0.088 0.000 0.745 194 L CB 0.095 42.198 42.059 0.074 0.000 0.894 194 L HN 0.492 nan 8.230 nan 0.000 0.432 195 I N 0.608 121.187 120.570 0.014 0.000 2.336 195 I HA 0.286 4.464 4.170 0.014 0.000 0.292 195 I C 0.026 176.238 176.117 0.158 0.000 0.991 195 I CA -0.433 60.795 61.300 -0.121 0.000 1.227 195 I CB 1.081 38.936 38.000 -0.241 0.000 1.366 195 I HN 0.106 nan 8.210 nan 0.000 0.466 196 R N 4.252 124.842 120.500 0.149 0.000 2.902 196 R HA 0.802 5.151 4.340 0.014 0.000 0.258 196 R C -1.237 175.215 176.300 0.253 0.000 1.071 196 R CA -0.997 55.294 56.100 0.319 0.000 1.024 196 R CB 2.540 32.969 30.300 0.215 0.000 1.184 196 R HN 0.297 nan 8.270 nan 0.000 0.492 197 V N 0.895 120.917 119.914 0.180 0.000 2.555 197 V HA 0.260 4.388 4.120 0.014 0.000 0.302 197 V C -0.259 175.857 176.094 0.036 0.000 1.038 197 V CA -0.678 61.627 62.300 0.008 0.000 0.887 197 V CB 1.651 33.390 31.823 -0.140 0.000 0.991 197 V HN 0.701 nan 8.190 nan 0.000 0.434 198 E N 2.786 122.998 120.200 0.020 0.000 2.179 198 E HA 0.544 4.903 4.350 0.014 0.000 0.275 198 E C 0.698 177.304 176.600 0.009 0.000 0.945 198 E CA 0.291 56.718 56.400 0.045 0.000 0.792 198 E CB 1.567 31.318 29.700 0.084 0.000 1.125 198 E HN 1.026 nan 8.360 nan 0.000 0.397 199 G N 3.787 112.587 108.800 -0.000 0.000 2.132 199 G HA2 -0.224 3.745 3.960 0.014 0.000 0.228 199 G HA3 -0.224 3.745 3.960 0.014 0.000 0.228 199 G C -0.321 174.535 174.900 -0.075 0.000 1.000 199 G CA 0.179 45.261 45.100 -0.029 0.000 0.693 199 G HN 0.541 nan 8.290 nan 0.000 0.515 200 N N -0.208 118.453 118.700 -0.066 0.000 2.581 200 N HA 0.325 5.073 4.740 0.014 0.000 0.279 200 N C 0.848 176.326 175.510 -0.054 0.000 1.124 200 N CA -0.641 52.359 53.050 -0.084 0.000 0.833 200 N CB 1.266 39.679 38.487 -0.122 0.000 1.338 200 N HN 0.131 nan 8.380 nan 0.000 0.533 201 L N 3.699 124.894 121.223 -0.046 0.000 2.362 201 L HA 0.167 4.515 4.340 0.014 0.000 0.219 201 L C 1.520 178.372 176.870 -0.030 0.000 1.134 201 L CA 1.455 56.278 54.840 -0.028 0.000 0.807 201 L CB 0.028 42.069 42.059 -0.029 0.000 0.927 201 L HN 0.445 nan 8.230 nan 0.000 0.447 202 R N -1.110 119.360 120.500 -0.049 0.000 2.356 202 R HA 0.167 4.515 4.340 0.014 0.000 0.234 202 R C 0.316 176.579 176.300 -0.062 0.000 0.929 202 R CA -0.204 55.866 56.100 -0.050 0.000 1.084 202 R CB 0.008 30.273 30.300 -0.059 0.000 1.105 202 R HN 0.184 nan 8.270 nan 0.000 0.515 203 V N 1.814 121.687 119.914 -0.068 0.000 2.901 203 V HA -0.050 4.079 4.120 0.014 0.000 0.307 203 V C -0.009 176.015 176.094 -0.116 0.000 1.084 203 V CA 0.498 62.723 62.300 -0.125 0.000 1.184 203 V CB 1.079 32.828 31.823 -0.124 0.000 0.941 203 V HN 0.287 nan 8.190 nan 0.000 0.493 204 E N 4.902 124.968 120.200 -0.223 0.000 2.263 204 E HA 0.391 4.750 4.350 0.014 0.000 0.268 204 E C -1.958 174.485 176.600 -0.261 0.000 0.884 204 E CA -0.676 55.645 56.400 -0.132 0.000 0.766 204 E CB 1.490 31.150 29.700 -0.067 0.000 1.196 204 E HN 0.708 nan 8.360 nan 0.000 0.416 205 Y N 2.750 123.027 120.300 -0.040 0.000 2.361 205 Y HA 0.471 5.029 4.550 0.013 0.000 0.332 205 Y C -0.250 175.667 175.900 0.028 0.000 1.101 205 Y CA -0.901 57.173 58.100 -0.043 0.000 1.137 205 Y CB 1.531 39.807 38.460 -0.305 0.000 1.207 205 Y HN 0.437 nan 8.280 nan 0.000 0.463 206 L N 3.659 125.064 121.223 0.303 0.000 2.385 206 L HA 0.538 4.887 4.340 0.014 0.000 0.273 206 L C -1.458 175.616 176.870 0.340 0.000 0.990 206 L CA -0.628 54.353 54.840 0.236 0.000 0.821 206 L CB 1.494 43.641 42.059 0.148 0.000 1.279 206 L HN 0.523 nan 8.230 nan 0.000 0.412 207 D N 3.770 124.338 120.400 0.279 0.000 2.412 207 D HA 0.175 4.824 4.640 0.014 0.000 0.224 207 D C -0.756 175.665 176.300 0.202 0.000 1.093 207 D CA -0.078 54.107 54.000 0.309 0.000 0.850 207 D CB 1.400 42.371 40.800 0.285 0.000 1.046 207 D HN 0.514 nan 8.370 nan 0.000 0.507 208 D N 1.652 122.146 120.400 0.157 0.000 2.417 208 D HA -0.035 4.614 4.640 0.014 0.000 0.250 208 D C 1.435 177.748 176.300 0.023 0.000 1.166 208 D CA -0.175 53.859 54.000 0.058 0.000 0.881 208 D CB 1.103 41.903 40.800 -0.000 0.000 1.164 208 D HN 0.420 nan 8.370 nan 0.000 0.467 209 R N 3.504 124.009 120.500 0.009 0.000 2.189 209 R HA -0.079 4.270 4.340 0.014 0.000 0.223 209 R C 0.590 176.797 176.300 -0.154 0.000 1.092 209 R CA 0.886 56.991 56.100 0.009 0.000 0.989 209 R CB 0.044 30.363 30.300 0.031 0.000 0.876 209 R HN 0.300 nan 8.270 nan 0.000 0.457 210 N N 0.330 118.887 118.700 -0.238 0.000 2.436 210 N HA -0.062 4.686 4.740 0.014 0.000 0.178 210 N C 1.502 176.623 175.510 -0.648 0.000 1.026 210 N CA 1.817 54.651 53.050 -0.361 0.000 0.880 210 N CB 0.246 38.619 38.487 -0.190 0.000 1.061 210 N HN 0.451 nan 8.380 nan 0.000 0.434 211 T N -2.505 111.750 114.554 -0.499 0.000 3.044 211 T HA 0.153 4.512 4.350 0.014 0.000 0.250 211 T C 0.396 174.857 174.700 -0.399 0.000 1.081 211 T CA -0.102 61.733 62.100 -0.441 0.000 1.040 211 T CB -0.183 68.580 68.868 -0.176 0.000 0.962 211 T HN 0.072 nan 8.240 nan 0.000 0.506 212 F N 0.094 120.050 119.950 0.009 0.000 2.825 212 F HA -0.185 4.350 4.527 0.013 0.000 0.358 212 F C 0.638 176.409 175.800 -0.048 0.000 0.639 212 F CA -0.153 57.853 58.000 0.010 0.000 1.153 212 F CB -2.321 36.678 39.000 -0.003 0.000 1.610 212 F HN 0.250 nan 8.300 nan 0.000 0.305 213 R N 0.350 120.871 120.500 0.036 0.000 2.641 213 R HA 0.394 4.742 4.340 0.014 0.000 0.269 213 R C 0.143 176.458 176.300 0.024 0.000 1.074 213 R CA -0.239 55.821 56.100 -0.067 0.000 1.133 213 R CB 0.395 30.661 30.300 -0.057 0.000 1.029 213 R HN 0.388 nan 8.270 nan 0.000 0.488 214 H N -0.217 118.779 119.070 -0.123 0.000 2.467 214 H HA 0.312 4.876 4.556 0.013 0.000 0.331 214 H C -0.092 175.163 175.328 -0.121 0.000 1.120 214 H CA -0.640 55.242 56.048 -0.277 0.000 1.270 214 H CB 1.627 30.927 29.762 -0.769 0.000 1.466 214 H HN 0.654 nan 8.280 nan 0.000 0.504 215 S N 1.642 117.447 115.700 0.176 0.000 2.625 215 S HA 0.513 4.991 4.470 0.014 0.000 0.271 215 S C -1.414 173.301 174.600 0.191 0.000 1.161 215 S CA -0.918 57.365 58.200 0.139 0.000 0.820 215 S CB 1.943 65.187 63.200 0.073 0.000 1.137 215 S HN 0.413 nan 8.310 nan 0.000 0.470 216 V N 1.323 121.274 119.914 0.060 0.000 2.638 216 V HA 0.817 4.945 4.120 0.014 0.000 0.306 216 V C -1.452 174.586 176.094 -0.095 0.000 1.052 216 V CA -0.449 61.757 62.300 -0.157 0.000 0.885 216 V CB 1.449 33.123 31.823 -0.249 0.000 0.999 216 V HN 1.040 nan 8.190 nan 0.000 0.424 217 V N 6.490 126.306 119.914 -0.163 0.000 2.735 217 V HA 0.808 4.936 4.120 0.014 0.000 0.310 217 V C -0.251 175.779 176.094 -0.108 0.000 1.061 217 V CA -0.519 61.736 62.300 -0.075 0.000 0.913 217 V CB 1.705 33.502 31.823 -0.045 0.000 1.005 217 V HN 1.004 nan 8.190 nan 0.000 0.428 218 V N 1.233 121.106 119.914 -0.068 0.000 3.102 218 V HA 0.794 4.922 4.120 0.014 0.000 0.312 218 V C -2.964 173.095 176.094 -0.058 0.000 1.135 218 V CA -2.997 59.251 62.300 -0.086 0.000 1.022 218 V CB 2.027 33.781 31.823 -0.116 0.000 1.056 218 V HN 0.678 nan 8.190 nan 0.000 0.436 219 P HA 0.194 nan 4.420 nan 0.000 0.271 219 P C -1.267 176.004 177.300 -0.048 0.000 1.216 219 P CA 0.179 63.252 63.100 -0.045 0.000 0.776 219 P CB 0.047 31.711 31.700 -0.059 0.000 0.881 220 Y N 2.495 122.722 120.300 -0.121 0.000 2.377 220 Y HA 0.183 4.741 4.550 0.012 0.000 0.330 220 Y C 0.175 175.998 175.900 -0.129 0.000 1.108 220 Y CA 0.348 58.365 58.100 -0.138 0.000 1.308 220 Y CB 0.578 38.934 38.460 -0.174 0.000 1.216 220 Y HN 0.375 nan 8.280 nan 0.000 0.518 221 E N 8.337 127.998 120.200 -0.900 0.000 2.248 221 E HA 0.322 4.681 4.350 0.014 0.000 0.267 221 E C -2.574 173.434 176.600 -0.988 0.000 0.877 221 E CA -2.497 53.496 56.400 -0.677 0.000 0.759 221 E CB 1.635 31.097 29.700 -0.396 0.000 1.182 221 E HN 0.467 nan 8.360 nan 0.000 0.418 222 P HA 0.085 nan 4.420 nan 0.000 0.271 222 P C -2.546 174.595 177.300 -0.265 0.000 1.233 222 P CA -1.275 61.667 63.100 -0.264 0.000 0.789 222 P CB -0.434 31.231 31.700 -0.059 0.000 0.951 223 P HA 0.039 nan 4.420 nan 0.000 0.266 223 P C 0.187 177.391 177.300 -0.160 0.000 1.195 223 P CA 0.414 63.391 63.100 -0.205 0.000 0.768 223 P CB 0.190 31.771 31.700 -0.198 0.000 0.838 224 E N 1.005 121.109 120.200 -0.159 0.000 2.438 224 E HA 0.028 4.386 4.350 0.014 0.000 0.261 224 E C 0.104 176.646 176.600 -0.095 0.000 1.103 224 E CA -0.196 56.132 56.400 -0.121 0.000 0.959 224 E CB 0.158 29.788 29.700 -0.117 0.000 0.958 224 E HN 0.143 nan 8.360 nan 0.000 0.447 225 V N 1.228 121.098 119.914 -0.073 0.000 2.694 225 V HA 0.140 4.268 4.120 0.014 0.000 0.306 225 V C 1.565 177.628 176.094 -0.052 0.000 1.054 225 V CA 1.547 63.814 62.300 -0.054 0.000 1.161 225 V CB 0.172 31.970 31.823 -0.042 0.000 0.916 225 V HN 0.967 nan 8.190 nan 0.000 0.490 226 G N 3.490 112.264 108.800 -0.043 0.000 2.148 226 G HA2 -0.240 3.728 3.960 0.014 0.000 0.254 226 G HA3 -0.240 3.728 3.960 0.014 0.000 0.254 226 G C 0.246 175.116 174.900 -0.050 0.000 0.981 226 G CA 0.389 45.468 45.100 -0.036 0.000 0.670 226 G HN 1.049 nan 8.290 nan 0.000 0.528 227 S N -0.966 114.685 115.700 -0.081 0.000 2.536 227 S HA 0.629 5.107 4.470 0.014 0.000 0.298 227 S C 0.339 174.837 174.600 -0.170 0.000 1.083 227 S CA -0.232 57.892 58.200 -0.126 0.000 0.995 227 S CB 1.438 64.545 63.200 -0.155 0.000 1.058 227 S HN 0.106 nan 8.310 nan 0.000 0.488 228 D N 1.115 121.354 120.400 -0.267 0.000 2.379 228 D HA 0.203 4.852 4.640 0.014 0.000 0.208 228 D C 0.480 176.347 176.300 -0.721 0.000 1.065 228 D CA 0.395 54.185 54.000 -0.349 0.000 0.848 228 D CB 0.278 40.954 40.800 -0.208 0.000 0.949 228 D HN 0.613 nan 8.370 nan 0.000 0.509 229 C N -1.424 117.399 119.300 -0.796 0.000 3.236 229 C HA 0.756 5.224 4.460 0.014 0.000 0.312 229 C C -0.215 174.484 174.990 -0.485 0.000 1.374 229 C CA -0.692 57.787 59.018 -0.897 0.000 1.455 229 C CB 1.525 28.258 27.740 -1.677 0.000 1.834 229 C HN -0.063 nan 8.230 nan 0.000 0.460 230 T N 2.016 116.349 114.554 -0.369 0.000 2.779 230 T HA 0.624 4.983 4.350 0.014 0.000 0.280 230 T C -0.209 174.343 174.700 -0.247 0.000 0.987 230 T CA 0.111 62.031 62.100 -0.300 0.000 0.966 230 T CB 1.300 69.969 68.868 -0.332 0.000 0.933 230 T HN 0.862 nan 8.240 nan 0.000 0.442 231 T N 4.066 118.471 114.554 -0.249 0.000 2.797 231 T HA 0.574 4.932 4.350 0.014 0.000 0.279 231 T C 0.026 174.566 174.700 -0.267 0.000 0.991 231 T CA -0.471 61.506 62.100 -0.206 0.000 0.979 231 T CB 0.537 69.303 68.868 -0.169 0.000 0.943 231 T HN 0.406 nan 8.240 nan 0.000 0.444 232 I N 2.575 123.015 120.570 -0.217 0.000 2.412 232 I HA 0.313 4.492 4.170 0.014 0.000 0.296 232 I C 0.184 176.140 176.117 -0.268 0.000 0.987 232 I CA -0.841 60.246 61.300 -0.355 0.000 1.180 232 I CB 1.301 39.015 38.000 -0.475 0.000 1.340 232 I HN 0.616 nan 8.210 nan 0.000 0.455 233 H N 5.565 124.442 119.070 -0.321 0.000 2.640 233 H HA 0.315 4.879 4.556 0.013 0.000 0.297 233 H C -1.176 174.012 175.328 -0.234 0.000 1.073 233 H CA -0.603 55.334 56.048 -0.185 0.000 1.305 233 H CB 0.698 30.404 29.762 -0.093 0.000 1.404 233 H HN 0.388 nan 8.280 nan 0.000 0.459 234 Y N 1.869 122.279 120.300 0.183 0.000 2.403 234 Y HA 0.213 4.772 4.550 0.015 0.000 0.323 234 Y C 0.261 176.214 175.900 0.089 0.000 1.226 234 Y CA -0.655 57.503 58.100 0.096 0.000 1.235 234 Y CB 1.199 39.719 38.460 0.100 0.000 1.248 234 Y HN 0.614 nan 8.280 nan 0.000 0.489 235 N N 0.236 119.045 118.700 0.182 0.000 2.225 235 N HA 0.420 5.168 4.740 0.014 0.000 0.298 235 N C -2.066 173.438 175.510 -0.011 0.000 1.076 235 N CA -0.812 52.326 53.050 0.147 0.000 0.792 235 N CB 1.703 40.255 38.487 0.108 0.000 1.498 235 N HN 0.367 nan 8.380 nan 0.000 0.474 236 Y N 1.086 121.455 120.300 0.116 0.000 2.352 236 Y HA 0.355 4.922 4.550 0.027 0.000 0.339 236 Y C 0.502 176.416 175.900 0.024 0.000 0.992 236 Y CA -0.795 57.349 58.100 0.073 0.000 1.100 236 Y CB 1.471 39.967 38.460 0.061 0.000 1.192 236 Y HN 0.441 nan 8.280 nan 0.000 0.458 237 M N 1.684 121.347 119.600 0.104 0.000 2.356 237 M HA 0.235 4.723 4.480 0.014 0.000 0.262 237 M C -0.749 175.474 176.300 -0.129 0.000 1.097 237 M CA 0.189 55.483 55.300 -0.011 0.000 0.991 237 M CB -0.450 32.147 32.600 -0.006 0.000 1.450 237 M HN 0.524 nan 8.290 nan 0.000 0.495 238 C N 0.052 119.325 119.300 -0.045 0.000 2.994 238 C HA 0.438 4.906 4.460 0.014 0.000 0.305 238 C C 0.272 175.273 174.990 0.018 0.000 1.251 238 C CA -1.253 57.716 59.018 -0.083 0.000 1.478 238 C CB 1.901 29.680 27.740 0.065 0.000 1.922 238 C HN 0.453 nan 8.230 nan 0.000 0.472 239 N N 0.495 119.222 118.700 0.045 0.000 2.467 239 N HA 0.150 4.898 4.740 0.014 0.000 0.262 239 N C 0.908 176.458 175.510 0.068 0.000 1.234 239 N CA -0.188 52.900 53.050 0.063 0.000 0.952 239 N CB 0.675 39.215 38.487 0.087 0.000 1.158 239 N HN 0.633 nan 8.380 nan 0.000 0.463 240 S N -0.124 115.600 115.700 0.041 0.000 2.400 240 S HA -0.172 4.306 4.470 0.014 0.000 0.232 240 S C 1.835 176.468 174.600 0.055 0.000 1.025 240 S CA 1.290 59.514 58.200 0.041 0.000 0.993 240 S CB -0.295 62.908 63.200 0.006 0.000 0.808 240 S HN 0.751 nan 8.310 nan 0.000 0.478 241 S N 0.089 115.823 115.700 0.057 0.000 2.515 241 S HA 0.021 4.499 4.470 0.014 0.000 0.231 241 S C 0.774 175.414 174.600 0.068 0.000 0.987 241 S CA -0.151 58.081 58.200 0.054 0.000 0.936 241 S CB -0.976 62.256 63.200 0.053 0.000 0.766 241 S HN 0.422 nan 8.310 nan 0.000 0.528 242 C N 3.928 123.288 119.300 0.100 0.000 2.517 242 C HA 0.190 4.659 4.460 0.014 0.000 0.403 242 C C 0.910 175.950 174.990 0.084 0.000 1.467 242 C CA -0.518 58.575 59.018 0.125 0.000 1.542 242 C CB -1.589 26.272 27.740 0.202 0.000 2.482 242 C HN 0.740 nan 8.230 nan 0.000 0.610 243 M N 4.537 124.173 119.600 0.060 0.000 2.238 243 M HA 0.378 4.866 4.480 0.014 0.000 0.350 243 M C 1.208 177.534 176.300 0.043 0.000 1.321 243 M CA 1.725 57.045 55.300 0.033 0.000 1.097 243 M CB 0.165 32.774 32.600 0.015 0.000 1.713 243 M HN 1.030 nan 8.290 nan 0.000 0.455 244 G N 2.968 111.785 108.800 0.029 0.000 2.184 244 G HA2 -0.233 3.735 3.960 0.014 0.000 0.264 244 G HA3 -0.233 3.735 3.960 0.014 0.000 0.264 244 G C 0.170 175.104 174.900 0.056 0.000 0.975 244 G CA 0.319 45.439 45.100 0.033 0.000 0.642 244 G HN 1.174 nan 8.290 nan 0.000 0.536 245 G N -0.943 107.902 108.800 0.075 0.000 3.414 245 G HA2 0.543 4.511 3.960 0.014 0.000 0.196 245 G HA3 0.543 4.511 3.960 0.014 0.000 0.196 245 G C 1.315 176.289 174.900 0.123 0.000 1.486 245 G CA 0.360 45.525 45.100 0.109 0.000 0.811 245 G HN 0.247 nan 8.290 nan 0.000 0.704 246 M N 0.141 119.836 119.600 0.159 0.000 2.358 246 M HA 0.022 4.511 4.480 0.014 0.000 0.264 246 M C 1.095 177.423 176.300 0.047 0.000 1.064 246 M CA 1.045 56.474 55.300 0.215 0.000 1.093 246 M CB -0.215 32.515 32.600 0.216 0.000 1.401 246 M HN 0.491 nan 8.290 nan 0.000 0.440 247 N N 1.629 120.343 118.700 0.023 0.000 2.727 247 N HA -0.226 4.523 4.740 0.014 0.000 0.249 247 N C -0.600 174.883 175.510 -0.045 0.000 1.048 247 N CA 1.092 54.125 53.050 -0.028 0.000 0.714 247 N CB -0.729 37.707 38.487 -0.084 0.000 0.959 247 N HN 0.535 nan 8.380 nan 0.000 0.544 248 R N -3.135 117.362 120.500 -0.005 0.000 3.989 248 R HA -0.255 4.094 4.340 0.014 0.000 0.377 248 R C -0.490 175.802 176.300 -0.013 0.000 1.158 248 R CA 1.490 57.589 56.100 -0.002 0.000 1.035 248 R CB -1.634 28.665 30.300 -0.002 0.000 1.557 248 R HN 0.501 nan 8.270 nan 0.000 0.551 249 R N 1.723 122.206 120.500 -0.028 0.000 2.297 249 R HA 0.298 4.646 4.340 0.014 0.000 0.308 249 R C -2.056 174.299 176.300 0.092 0.000 1.029 249 R CA -1.789 54.296 56.100 -0.025 0.000 0.929 249 R CB 0.731 30.888 30.300 -0.239 0.000 1.046 249 R HN -0.076 nan 8.270 nan 0.000 0.461 250 P HA 0.107 nan 4.420 nan 0.000 0.275 250 P C -0.508 176.852 177.300 0.100 0.000 1.228 250 P CA -0.084 63.046 63.100 0.050 0.000 0.786 250 P CB 0.712 32.421 31.700 0.016 0.000 0.927 251 I N -0.740 119.827 120.570 -0.006 0.000 2.910 251 I HA 0.583 4.762 4.170 0.014 0.000 0.310 251 I C -0.787 175.262 176.117 -0.114 0.000 1.043 251 I CA -1.576 59.682 61.300 -0.071 0.000 1.053 251 I CB 1.747 39.650 38.000 -0.162 0.000 1.242 251 I HN 0.081 nan 8.210 nan 0.000 0.452 252 L N 2.154 123.296 121.223 -0.135 0.000 2.334 252 L HA 0.551 4.899 4.340 0.014 0.000 0.273 252 L C -0.259 176.449 176.870 -0.270 0.000 1.013 252 L CA -0.618 54.111 54.840 -0.185 0.000 0.816 252 L CB 2.059 44.045 42.059 -0.121 0.000 1.278 252 L HN 0.664 nan 8.230 nan 0.000 0.431 253 T N 3.056 117.313 114.554 -0.496 0.000 2.795 253 T HA 0.578 4.937 4.350 0.014 0.000 0.282 253 T C -0.137 174.304 174.700 -0.431 0.000 0.980 253 T CA -0.239 61.550 62.100 -0.519 0.000 1.012 253 T CB 0.983 69.369 68.868 -0.803 0.000 0.936 253 T HN 0.246 nan 8.240 nan 0.000 0.457 254 I N 4.198 124.644 120.570 -0.207 0.000 2.354 254 I HA 0.380 4.559 4.170 0.014 0.000 0.292 254 I C -0.425 175.699 176.117 0.012 0.000 0.989 254 I CA -0.840 60.421 61.300 -0.065 0.000 1.188 254 I CB 1.171 39.157 38.000 -0.023 0.000 1.342 254 I HN 0.326 nan 8.210 nan 0.000 0.457 255 I N 5.664 126.316 120.570 0.136 0.000 2.339 255 I HA 0.302 4.481 4.170 0.014 0.000 0.290 255 I C 0.289 176.597 176.117 0.318 0.000 0.994 255 I CA -0.337 61.114 61.300 0.251 0.000 1.191 255 I CB 1.345 39.589 38.000 0.407 0.000 1.343 255 I HN 0.558 nan 8.210 nan 0.000 0.458 256 T N 4.365 119.041 114.554 0.204 0.000 2.807 256 T HA 0.620 4.978 4.350 0.014 0.000 0.279 256 T C -0.584 174.110 174.700 -0.010 0.000 0.993 256 T CA -0.750 61.437 62.100 0.145 0.000 0.970 256 T CB 2.069 70.996 68.868 0.098 0.000 0.950 256 T HN 0.230 nan 8.240 nan 0.000 0.441 257 L N 2.645 123.755 121.223 -0.189 0.000 2.292 257 L HA 0.562 4.911 4.340 0.014 0.000 0.284 257 L C -0.114 176.667 176.870 -0.148 0.000 1.065 257 L CA 0.187 54.824 54.840 -0.339 0.000 0.806 257 L CB 0.605 42.248 42.059 -0.692 0.000 1.175 257 L HN 0.825 nan 8.230 nan 0.000 0.431 258 E N 1.767 121.896 120.200 -0.117 0.000 2.369 258 E HA 0.348 4.707 4.350 0.014 0.000 0.270 258 E C -1.306 175.251 176.600 -0.073 0.000 0.909 258 E CA -0.913 55.453 56.400 -0.056 0.000 0.775 258 E CB 1.651 31.336 29.700 -0.026 0.000 1.270 258 E HN 0.658 nan 8.360 nan 0.000 0.445 259 D N -0.194 120.181 120.400 -0.041 0.000 2.447 259 D HA -0.023 4.626 4.640 0.014 0.000 0.265 259 D C 0.937 177.217 176.300 -0.032 0.000 1.250 259 D CA -0.344 53.630 54.000 -0.043 0.000 1.046 259 D CB 0.407 41.197 40.800 -0.017 0.000 1.095 259 D HN 0.344 nan 8.370 nan 0.000 0.555 260 S N -1.317 114.366 115.700 -0.028 0.000 2.507 260 S HA -0.097 4.381 4.470 0.014 0.000 0.235 260 S C 1.504 176.096 174.600 -0.013 0.000 0.988 260 S CA 0.633 58.820 58.200 -0.022 0.000 0.944 260 S CB -0.413 62.776 63.200 -0.020 0.000 0.762 260 S HN 0.366 nan 8.310 nan 0.000 0.526 261 S N 0.093 115.787 115.700 -0.009 0.000 2.524 261 S HA 0.497 4.976 4.470 0.014 0.000 0.215 261 S C 1.372 175.970 174.600 -0.003 0.000 0.986 261 S CA 0.290 58.488 58.200 -0.004 0.000 0.911 261 S CB 0.419 63.618 63.200 -0.002 0.000 0.805 261 S HN 0.981 nan 8.310 nan 0.000 0.501 262 G N 2.077 110.875 108.800 -0.004 0.000 2.179 262 G HA2 -0.194 3.774 3.960 0.014 0.000 0.220 262 G HA3 -0.194 3.774 3.960 0.014 0.000 0.220 262 G C -0.245 174.658 174.900 0.006 0.000 0.990 262 G CA -0.629 44.471 45.100 -0.000 0.000 0.646 262 G HN 0.415 nan 8.290 nan 0.000 0.517 263 N N 0.550 119.255 118.700 0.008 0.000 2.492 263 N HA 0.280 5.029 4.740 0.014 0.000 0.262 263 N C 0.387 175.919 175.510 0.036 0.000 1.202 263 N CA -0.174 52.888 53.050 0.020 0.000 0.926 263 N CB 1.402 39.903 38.487 0.022 0.000 1.078 263 N HN 0.360 nan 8.380 nan 0.000 0.454 264 L N 2.783 124.039 121.223 0.054 0.000 2.513 264 L HA 0.017 4.365 4.340 0.014 0.000 0.272 264 L C 0.727 177.705 176.870 0.181 0.000 1.187 264 L CA 0.672 55.575 54.840 0.105 0.000 0.895 264 L CB 0.086 42.204 42.059 0.098 0.000 1.147 264 L HN 0.559 nan 8.230 nan 0.000 0.483 265 L N 4.452 125.774 121.223 0.165 0.000 2.685 265 L HA 0.509 4.857 4.340 0.014 0.000 0.235 265 L C 0.835 177.770 176.870 0.108 0.000 1.070 265 L CA 0.287 55.232 54.840 0.176 0.000 0.888 265 L CB 0.259 42.345 42.059 0.044 0.000 1.203 265 L HN 0.798 nan 8.230 nan 0.000 0.499 266 G N 0.143 109.010 108.800 0.112 0.000 2.579 266 G HA2 0.548 4.517 3.960 0.014 0.000 0.292 266 G HA3 0.548 4.517 3.960 0.014 0.000 0.292 266 G C -1.899 173.225 174.900 0.373 0.000 1.484 266 G CA -0.500 44.676 45.100 0.127 0.000 0.813 266 G HN -0.101 nan 8.290 nan 0.000 0.515 267 R N 0.663 121.471 120.500 0.514 0.000 2.566 267 R HA 0.526 4.875 4.340 0.014 0.000 0.271 267 R C -1.498 174.979 176.300 0.295 0.000 1.071 267 R CA -0.746 55.613 56.100 0.432 0.000 0.915 267 R CB 1.674 32.163 30.300 0.314 0.000 1.228 267 R HN 0.605 nan 8.270 nan 0.000 0.449 268 N N 0.186 119.025 118.700 0.232 0.000 2.774 268 N HA 0.467 5.215 4.740 0.014 0.000 0.264 268 N C -1.643 173.968 175.510 0.168 0.000 1.415 268 N CA -0.501 52.611 53.050 0.102 0.000 0.815 268 N CB 2.376 40.805 38.487 -0.097 0.000 1.514 268 N HN 0.700 nan 8.380 nan 0.000 0.523 269 S N -0.606 115.210 115.700 0.194 0.000 2.596 269 S HA 0.852 5.330 4.470 0.014 0.000 0.270 269 S C -1.488 173.302 174.600 0.318 0.000 1.155 269 S CA -0.849 57.442 58.200 0.153 0.000 0.827 269 S CB 1.624 64.850 63.200 0.043 0.000 1.130 269 S HN 0.489 nan 8.310 nan 0.000 0.467 270 F N -1.355 118.669 119.950 0.124 0.000 2.654 270 F HA 0.768 5.291 4.527 -0.007 0.000 0.308 270 F C -0.667 175.144 175.800 0.018 0.000 1.108 270 F CA -1.033 57.026 58.000 0.100 0.000 0.957 270 F CB 0.995 40.094 39.000 0.164 0.000 1.309 270 F HN 0.839 nan 8.300 nan 0.000 0.446 271 E N 1.331 121.588 120.200 0.096 0.000 2.373 271 E HA 0.626 4.984 4.350 0.014 0.000 0.263 271 E C -1.536 175.024 176.600 -0.067 0.000 1.073 271 E CA -0.646 55.720 56.400 -0.056 0.000 0.894 271 E CB 1.520 31.175 29.700 -0.075 0.000 1.008 271 E HN 0.607 nan 8.360 nan 0.000 0.420 272 V N 3.806 123.607 119.914 -0.188 0.000 2.735 272 V HA 0.447 4.575 4.120 0.014 0.000 0.310 272 V C -0.439 175.448 176.094 -0.344 0.000 1.061 272 V CA -0.825 61.309 62.300 -0.277 0.000 0.913 272 V CB 1.768 33.355 31.823 -0.394 0.000 1.005 272 V HN 0.694 nan 8.190 nan 0.000 0.428 273 R N 2.923 123.146 120.500 -0.462 0.000 2.409 273 R HA 0.708 5.056 4.340 0.014 0.000 0.313 273 R C -1.751 174.417 176.300 -0.220 0.000 0.953 273 R CA -0.385 55.510 56.100 -0.341 0.000 0.849 273 R CB 1.812 31.841 30.300 -0.451 0.000 1.171 273 R HN 0.563 nan 8.270 nan 0.000 0.458 274 V N 5.200 125.032 119.914 -0.137 0.000 2.407 274 V HA 0.434 4.563 4.120 0.014 0.000 0.278 274 V C 0.242 176.342 176.094 0.010 0.000 1.037 274 V CA -0.507 61.755 62.300 -0.063 0.000 0.900 274 V CB 0.545 32.349 31.823 -0.032 0.000 0.983 274 V HN 1.004 nan 8.190 nan 0.000 0.459 275 C N 2.370 121.698 119.300 0.048 0.000 3.318 275 C HA 0.861 5.330 4.460 0.014 0.000 0.322 275 C C 1.359 176.392 174.990 0.073 0.000 1.398 275 C CA -0.204 58.856 59.018 0.071 0.000 1.339 275 C CB 1.280 29.079 27.740 0.098 0.000 1.668 275 C HN 0.916 nan 8.230 nan 0.000 0.462 276 A N -0.630 122.230 122.820 0.067 0.000 1.930 276 A HA 0.127 4.455 4.320 0.014 0.000 0.217 276 A C 0.973 178.590 177.584 0.055 0.000 1.175 276 A CA 1.748 53.821 52.037 0.060 0.000 0.627 276 A CB -0.638 18.394 19.000 0.054 0.000 0.815 276 A HN 1.128 nan 8.150 nan 0.000 0.443 277 C N -0.636 118.698 119.300 0.057 0.000 3.003 277 C HA 0.413 4.881 4.460 0.014 0.000 0.241 277 C C -1.768 173.250 174.990 0.046 0.000 1.224 277 C CA -0.835 58.208 59.018 0.041 0.000 1.560 277 C CB 0.483 28.238 27.740 0.025 0.000 1.768 277 C HN 0.346 nan 8.230 nan 0.000 0.440 278 P HA -0.105 nan 4.420 nan 0.000 0.216 278 P C 1.740 179.006 177.300 -0.056 0.000 1.150 278 P CA 1.757 64.915 63.100 0.098 0.000 0.837 278 P CB 0.233 32.012 31.700 0.131 0.000 0.786 279 G N -0.059 108.708 108.800 -0.055 0.000 2.404 279 G HA2 -0.270 3.699 3.960 0.014 0.000 0.215 279 G HA3 -0.270 3.699 3.960 0.014 0.000 0.215 279 G C 1.716 176.533 174.900 -0.139 0.000 1.174 279 G CA 0.709 45.746 45.100 -0.105 0.000 0.780 279 G HN 0.212 nan 8.290 nan 0.000 0.537 280 R N 0.438 120.887 120.500 -0.084 0.000 2.083 280 R HA -0.112 4.237 4.340 0.014 0.000 0.237 280 R C 1.984 178.217 176.300 -0.113 0.000 1.137 280 R CA 2.024 58.078 56.100 -0.076 0.000 0.951 280 R CB -0.368 29.913 30.300 -0.032 0.000 0.851 280 R HN 0.205 nan 8.270 nan 0.000 0.434 281 D N -0.197 120.138 120.400 -0.107 0.000 2.144 281 D HA -0.146 4.503 4.640 0.014 0.000 0.200 281 D C 1.931 178.005 176.300 -0.377 0.000 0.978 281 D CA 0.985 54.932 54.000 -0.087 0.000 0.833 281 D CB -0.275 40.597 40.800 0.119 0.000 0.961 281 D HN 0.291 nan 8.370 nan 0.000 0.470 282 R N 0.857 120.816 120.500 -0.902 0.000 2.080 282 R HA -0.090 4.258 4.340 0.014 0.000 0.236 282 R C 2.281 178.252 176.300 -0.549 0.000 1.137 282 R CA 1.222 56.490 56.100 -1.387 0.000 0.943 282 R CB -0.005 29.598 30.300 -1.162 0.000 0.846 282 R HN 0.013 nan 8.270 nan 0.000 0.431 283 R N -0.521 119.771 120.500 -0.346 0.000 2.083 283 R HA -0.120 4.228 4.340 0.014 0.000 0.237 283 R C 2.169 178.386 176.300 -0.139 0.000 1.137 283 R CA 2.320 58.305 56.100 -0.192 0.000 0.951 283 R CB -0.354 29.865 30.300 -0.136 0.000 0.851 283 R HN 0.357 nan 8.270 nan 0.000 0.434 284 T N 0.635 115.116 114.554 -0.122 0.000 2.684 284 T HA -0.165 4.193 4.350 0.014 0.000 0.267 284 T C 1.465 176.142 174.700 -0.039 0.000 1.036 284 T CA 1.665 63.728 62.100 -0.062 0.000 1.148 284 T CB -0.175 68.673 68.868 -0.033 0.000 0.863 284 T HN 0.437 nan 8.240 nan 0.000 0.436 285 E N 0.745 120.926 120.200 -0.033 0.000 2.150 285 E HA -0.101 4.257 4.350 0.014 0.000 0.193 285 E C 2.330 178.928 176.600 -0.003 0.000 0.985 285 E CA 0.817 57.234 56.400 0.028 0.000 0.814 285 E CB -0.067 29.728 29.700 0.157 0.000 0.752 285 E HN 0.619 nan 8.360 nan 0.000 0.466 286 E N 0.782 120.950 120.200 -0.054 0.000 2.076 286 E HA -0.148 4.211 4.350 0.014 0.000 0.190 286 E C 1.914 178.489 176.600 -0.043 0.000 0.979 286 E CA 0.646 57.013 56.400 -0.054 0.000 0.807 286 E CB 0.086 29.733 29.700 -0.089 0.000 0.761 286 E HN 0.081 nan 8.360 nan 0.000 0.454 287 E N 0.975 121.146 120.200 -0.048 0.000 2.085 287 E HA -0.162 4.197 4.350 0.014 0.000 0.194 287 E C 1.731 178.318 176.600 -0.022 0.000 0.994 287 E CA 0.925 57.304 56.400 -0.035 0.000 0.801 287 E CB -0.117 29.561 29.700 -0.038 0.000 0.743 287 E HN 0.105 nan 8.360 nan 0.000 0.453 288 N N -0.039 118.650 118.700 -0.017 0.000 2.223 288 N HA -0.140 4.608 4.740 0.014 0.000 0.185 288 N C 1.637 177.144 175.510 -0.005 0.000 1.016 288 N CA 0.547 53.592 53.050 -0.007 0.000 0.863 288 N CB -0.275 38.212 38.487 0.002 0.000 0.983 288 N HN 0.131 nan 8.380 nan 0.000 0.429 289 L N 1.014 122.232 121.223 -0.007 0.000 2.046 289 L HA -0.058 4.290 4.340 0.014 0.000 0.208 289 L C 1.408 178.273 176.870 -0.010 0.000 1.077 289 L CA 1.114 55.950 54.840 -0.006 0.000 0.747 289 L CB -0.321 41.733 42.059 -0.009 0.000 0.896 289 L HN -0.112 nan 8.230 nan 0.000 0.432 290 R N 0.000 120.491 120.500 -0.015 0.000 2.786 290 R HA 0.000 4.348 4.340 0.014 0.000 0.208 290 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 290 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535