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 2qxa_1_D DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RFRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENL 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 0.000 174.605 174.600 0.009 0.000 1.055 96 S CA 0.000 58.214 58.200 0.023 0.000 1.107 96 S CB 0.000 63.215 63.200 0.024 0.000 0.593 97 V N 2.503 122.426 119.914 0.016 0.000 2.613 97 V HA 0.103 4.222 4.120 -0.002 0.000 0.289 97 V C -1.751 174.349 176.094 0.011 0.000 0.985 97 V CA -0.600 61.709 62.300 0.016 0.000 1.181 97 V CB -1.287 30.550 31.823 0.024 0.000 0.883 97 V HN 0.508 nan 8.190 nan 0.000 0.465 98 P HA 0.270 nan 4.420 nan 0.000 0.275 98 P C 0.131 177.446 177.300 0.024 0.000 1.228 98 P CA -0.020 63.086 63.100 0.010 0.000 0.786 98 P CB 0.766 32.468 31.700 0.003 0.000 0.927 99 S N 1.094 116.815 115.700 0.034 0.000 2.585 99 S HA 0.083 4.552 4.470 -0.002 0.000 0.273 99 S C 0.587 175.228 174.600 0.069 0.000 1.339 99 S CA -0.229 58.004 58.200 0.056 0.000 1.028 99 S CB 0.212 63.454 63.200 0.070 0.000 0.906 99 S HN 0.581 nan 8.310 nan 0.000 0.528 100 Q N 1.836 121.682 119.800 0.077 0.000 2.118 100 Q HA 0.335 4.674 4.340 -0.002 0.000 0.219 100 Q C -0.191 175.868 176.000 0.099 0.000 0.794 100 Q CA -0.522 55.327 55.803 0.077 0.000 1.035 100 Q CB 0.003 28.767 28.738 0.044 0.000 1.177 100 Q HN 0.562 nan 8.270 nan 0.000 0.478 101 K N 1.795 122.279 120.400 0.140 0.000 2.368 101 K HA 0.156 4.475 4.320 -0.002 0.000 0.282 101 K C -0.687 176.022 176.600 0.181 0.000 1.035 101 K CA 0.026 56.394 56.287 0.134 0.000 0.973 101 K CB 0.874 33.480 32.500 0.176 0.000 0.957 101 K HN -0.024 nan 8.250 nan 0.000 0.474 102 T N 4.072 118.646 114.554 0.035 0.000 2.870 102 T HA 0.133 4.482 4.350 -0.002 0.000 0.300 102 T C -1.051 173.592 174.700 -0.096 0.000 0.989 102 T CA 0.401 62.519 62.100 0.030 0.000 1.139 102 T CB 0.036 68.890 68.868 -0.023 0.000 0.920 102 T HN 0.375 nan 8.240 nan 0.000 0.537 103 Y N 1.647 121.988 120.300 0.067 0.000 2.315 103 Y HA 0.225 4.774 4.550 -0.002 0.000 0.324 103 Y C 1.180 177.151 175.900 0.118 0.000 1.062 103 Y CA -0.761 57.388 58.100 0.082 0.000 1.159 103 Y CB 1.553 40.071 38.460 0.096 0.000 1.145 103 Y HN 0.618 nan 8.280 nan 0.000 0.442 104 Q N 2.539 122.455 119.800 0.194 0.000 2.172 104 Q HA 0.140 4.479 4.340 -0.002 0.000 0.200 104 Q C 1.347 177.501 176.000 0.258 0.000 0.964 104 Q CA 0.816 56.733 55.803 0.190 0.000 0.855 104 Q CB 0.195 28.991 28.738 0.097 0.000 0.918 104 Q HN 1.024 nan 8.270 nan 0.000 0.444 105 G N 0.710 109.646 108.800 0.227 0.000 2.641 105 G HA2 -0.386 3.572 3.960 -0.002 0.000 0.254 105 G HA3 -0.386 3.572 3.960 -0.002 0.000 0.254 105 G C 0.478 175.412 174.900 0.056 0.000 1.315 105 G CA 0.145 45.346 45.100 0.168 0.000 0.907 105 G HN 0.268 nan 8.290 nan 0.000 0.572 106 S N -1.602 114.060 115.700 -0.064 0.000 2.383 106 S HA -0.096 4.372 4.470 -0.002 0.000 0.229 106 S C 1.868 176.216 174.600 -0.421 0.000 1.030 106 S CA 2.509 60.528 58.200 -0.303 0.000 1.002 106 S CB -0.314 62.569 63.200 -0.529 0.000 0.829 106 S HN 0.592 nan 8.310 nan 0.000 0.467 107 Y N 1.020 121.345 120.300 0.041 0.000 2.470 107 Y HA 0.378 4.927 4.550 -0.002 0.000 0.284 107 Y C 1.599 177.553 175.900 0.089 0.000 1.188 107 Y CA -0.277 57.841 58.100 0.030 0.000 1.269 107 Y CB -0.365 38.071 38.460 -0.041 0.000 1.094 107 Y HN 0.289 nan 8.280 nan 0.000 0.518 108 G N 1.253 110.162 108.800 0.182 0.000 2.350 108 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.298 108 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.298 108 G C -0.204 174.853 174.900 0.262 0.000 1.037 108 G CA -0.134 45.071 45.100 0.175 0.000 1.074 108 G HN 0.315 nan 8.290 nan 0.000 0.511 109 F N 1.726 121.750 119.950 0.124 0.000 2.472 109 F HA 0.670 5.196 4.527 -0.002 0.000 0.364 109 F C 0.721 176.587 175.800 0.111 0.000 1.090 109 F CA -1.107 56.965 58.000 0.119 0.000 1.188 109 F CB 0.453 39.522 39.000 0.115 0.000 1.105 109 F HN 0.362 nan 8.300 nan 0.000 0.536 110 R N 5.676 126.082 120.500 -0.157 0.000 2.836 110 R HA 0.648 4.987 4.340 -0.002 0.000 0.269 110 R C -1.496 174.652 176.300 -0.254 0.000 1.010 110 R CA -1.209 54.713 56.100 -0.296 0.000 0.930 110 R CB 2.141 32.380 30.300 -0.102 0.000 1.218 110 R HN 0.589 nan 8.270 nan 0.000 0.473 111 L N 0.208 121.283 121.223 -0.246 0.000 2.330 111 L HA 0.779 5.117 4.340 -0.002 0.000 0.271 111 L C 0.317 177.041 176.870 -0.243 0.000 1.013 111 L CA -0.745 53.968 54.840 -0.211 0.000 0.816 111 L CB 2.123 44.046 42.059 -0.227 0.000 1.287 111 L HN 0.816 nan 8.230 nan 0.000 0.435 112 G N 0.780 109.346 108.800 -0.389 0.000 2.672 112 G HA2 0.780 4.739 3.960 -0.002 0.000 0.292 112 G HA3 0.780 4.739 3.960 -0.002 0.000 0.292 112 G C -1.785 172.598 174.900 -0.862 0.000 1.375 112 G CA -0.320 44.580 45.100 -0.333 0.000 0.890 112 G HN 0.272 nan 8.290 nan 0.000 0.476 113 F N -0.743 119.036 119.950 -0.284 0.000 2.613 113 F HA 0.500 5.026 4.527 -0.002 0.000 0.310 113 F C 0.248 175.869 175.800 -0.298 0.000 1.085 113 F CA -0.887 56.925 58.000 -0.313 0.000 0.945 113 F CB 1.815 40.483 39.000 -0.553 0.000 1.298 113 F HN 0.256 nan 8.300 nan 0.000 0.455 114 L N 2.731 123.940 121.223 -0.023 0.000 2.483 114 L HA 0.126 4.465 4.340 -0.002 0.000 0.275 114 L C 0.241 177.027 176.870 -0.139 0.000 1.220 114 L CA -0.239 54.529 54.840 -0.120 0.000 0.833 114 L CB 0.194 42.261 42.059 0.013 0.000 1.102 114 L HN 0.531 nan 8.230 nan 0.000 0.490 115 H N 1.914 121.070 119.070 0.144 0.000 2.745 115 H HA 0.132 4.687 4.556 -0.002 0.000 0.235 115 H C 0.645 176.032 175.328 0.098 0.000 1.815 115 H CA -0.215 55.910 56.048 0.127 0.000 1.321 115 H CB 0.387 30.208 29.762 0.099 0.000 1.716 115 H HN 0.589 nan 8.280 nan 0.000 0.546 116 S N 0.958 116.751 115.700 0.155 0.000 2.489 116 S HA 0.111 4.580 4.470 -0.002 0.000 0.228 116 S C 1.448 176.100 174.600 0.088 0.000 0.995 116 S CA 0.407 58.673 58.200 0.111 0.000 0.934 116 S CB 0.274 63.533 63.200 0.098 0.000 0.771 116 S HN 0.988 nan 8.310 nan 0.000 0.522 117 G N 1.295 110.148 108.800 0.088 0.000 2.782 117 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.228 117 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.228 117 G C 0.148 175.060 174.900 0.020 0.000 1.372 117 G CA -0.076 45.052 45.100 0.047 0.000 0.862 117 G HN 0.679 nan 8.290 nan 0.000 0.547 118 T N -2.292 112.259 114.554 -0.006 0.000 3.331 118 T HA 0.743 5.092 4.350 -0.002 0.000 0.282 118 T C 0.837 175.523 174.700 -0.023 0.000 1.010 118 T CA 1.251 63.332 62.100 -0.032 0.000 0.928 118 T CB 0.408 69.231 68.868 -0.075 0.000 1.154 118 T HN 2.182 nan 8.240 nan 0.000 0.516 119 A N 1.711 124.529 122.820 -0.004 0.000 2.425 119 A HA 0.488 4.807 4.320 -0.002 0.000 0.242 119 A C 1.714 179.298 177.584 -0.000 0.000 1.077 119 A CA -0.266 51.770 52.037 -0.002 0.000 0.781 119 A CB 0.387 19.392 19.000 0.008 0.000 1.020 119 A HN 0.383 nan 8.150 nan 0.000 0.494 120 K N 1.139 121.538 120.400 -0.001 0.000 2.160 120 K HA -0.165 4.153 4.320 -0.002 0.000 0.206 120 K C 1.909 178.516 176.600 0.012 0.000 1.047 120 K CA 2.536 58.825 56.287 0.003 0.000 0.930 120 K CB -0.373 32.129 32.500 0.003 0.000 0.720 120 K HN 0.807 nan 8.250 nan 0.000 0.450 121 S N -0.704 115.004 115.700 0.014 0.000 2.522 121 S HA 0.013 4.482 4.470 -0.002 0.000 0.227 121 S C 0.809 175.424 174.600 0.026 0.000 0.986 121 S CA 0.024 58.236 58.200 0.020 0.000 0.929 121 S CB -0.340 62.871 63.200 0.018 0.000 0.769 121 S HN 0.078 nan 8.310 nan 0.000 0.529 122 V N 3.591 123.521 119.914 0.026 0.000 2.585 122 V HA 0.220 4.339 4.120 -0.002 0.000 0.296 122 V C 1.535 177.656 176.094 0.046 0.000 1.035 122 V CA 1.070 63.392 62.300 0.037 0.000 1.084 122 V CB 1.099 32.944 31.823 0.037 0.000 0.953 122 V HN 0.716 nan 8.190 nan 0.000 0.483 123 T N 1.713 116.299 114.554 0.054 0.000 3.023 123 T HA 0.193 4.542 4.350 -0.002 0.000 0.253 123 T C 0.249 175.003 174.700 0.090 0.000 1.038 123 T CA 0.294 62.433 62.100 0.065 0.000 0.962 123 T CB -0.093 68.808 68.868 0.055 0.000 1.018 123 T HN 0.717 nan 8.240 nan 0.000 0.521 124 C N 1.560 120.919 119.300 0.098 0.000 2.817 124 C HA 0.712 5.171 4.460 -0.002 0.000 0.385 124 C C -0.907 174.166 174.990 0.139 0.000 1.050 124 C CA -0.168 58.929 59.018 0.132 0.000 1.245 124 C CB 0.518 28.344 27.740 0.143 0.000 1.706 124 C HN 0.473 nan 8.230 nan 0.000 0.488 125 T N 4.575 119.230 114.554 0.167 0.000 2.916 125 T HA 0.593 4.942 4.350 -0.002 0.000 0.298 125 T C -1.692 173.142 174.700 0.224 0.000 1.031 125 T CA -0.181 62.017 62.100 0.164 0.000 0.993 125 T CB 1.202 70.126 68.868 0.093 0.000 1.045 125 T HN 0.757 nan 8.240 nan 0.000 0.454 126 Y N 3.371 123.682 120.300 0.019 0.000 2.360 126 Y HA 0.651 5.200 4.550 -0.002 0.000 0.337 126 Y C -0.039 175.848 175.900 -0.022 0.000 1.039 126 Y CA -0.678 57.355 58.100 -0.110 0.000 1.109 126 Y CB 1.703 39.931 38.460 -0.387 0.000 1.201 126 Y HN 0.546 nan 8.280 nan 0.000 0.458 127 S N 7.898 123.186 115.700 -0.687 0.000 2.461 127 S HA 0.380 4.849 4.470 -0.002 0.000 0.322 127 S C -2.143 171.934 174.600 -0.872 0.000 1.063 127 S CA -1.735 56.158 58.200 -0.512 0.000 1.120 127 S CB 0.940 64.052 63.200 -0.148 0.000 0.968 127 S HN 0.640 nan 8.310 nan 0.000 0.467 128 P HA -0.004 nan 4.420 nan 0.000 0.218 128 P C 1.355 178.564 177.300 -0.152 0.000 1.149 128 P CA 1.050 64.012 63.100 -0.230 0.000 0.817 128 P CB 0.083 31.812 31.700 0.048 0.000 0.785 129 A N -0.740 122.000 122.820 -0.134 0.000 1.933 129 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 129 A C 1.951 179.491 177.584 -0.073 0.000 1.175 129 A CA 1.483 53.475 52.037 -0.076 0.000 0.628 129 A CB -1.390 17.575 19.000 -0.060 0.000 0.814 129 A HN 0.186 nan 8.150 nan 0.000 0.444 130 L N -1.836 119.319 121.223 -0.114 0.000 2.664 130 L HA 0.180 4.518 4.340 -0.002 0.000 0.233 130 L C 0.659 177.471 176.870 -0.097 0.000 1.113 130 L CA 0.223 55.019 54.840 -0.073 0.000 0.896 130 L CB -0.127 41.922 42.059 -0.016 0.000 1.163 130 L HN 0.448 nan 8.230 nan 0.000 0.497 131 N N 2.078 120.662 118.700 -0.193 0.000 2.705 131 N HA -0.262 4.477 4.740 -0.002 0.000 0.255 131 N C -0.259 175.224 175.510 -0.046 0.000 1.008 131 N CA 0.805 53.807 53.050 -0.080 0.000 0.742 131 N CB -0.661 37.890 38.487 0.108 0.000 0.906 131 N HN 0.480 nan 8.380 nan 0.000 0.541 132 K N 0.735 120.975 120.400 -0.266 0.000 2.482 132 K HA 0.368 4.687 4.320 -0.002 0.000 0.251 132 K C -0.666 175.775 176.600 -0.264 0.000 0.936 132 K CA -0.809 55.351 56.287 -0.211 0.000 0.791 132 K CB 0.937 33.261 32.500 -0.292 0.000 1.213 132 K HN 0.304 nan 8.250 nan 0.000 0.428 133 M N 4.858 124.364 119.600 -0.157 0.000 2.264 133 M HA 0.417 4.896 4.480 -0.002 0.000 0.352 133 M C -1.718 174.409 176.300 -0.289 0.000 1.173 133 M CA -0.437 54.820 55.300 -0.072 0.000 1.075 133 M CB 0.537 33.168 32.600 0.051 0.000 1.621 133 M HN 0.528 nan 8.290 nan 0.000 0.457 134 F N 4.916 124.850 119.950 -0.026 0.000 2.449 134 F HA 0.586 5.112 4.527 -0.002 0.000 0.342 134 F C -0.002 175.792 175.800 -0.011 0.000 1.127 134 F CA -0.586 57.394 58.000 -0.033 0.000 0.975 134 F CB 1.404 40.385 39.000 -0.031 0.000 1.146 134 F HN 0.799 nan 8.300 nan 0.000 0.444 135 C N 0.923 120.285 119.300 0.105 0.000 3.171 135 C HA 0.682 5.140 4.460 -0.002 0.000 0.308 135 C C -0.884 174.156 174.990 0.085 0.000 1.334 135 C CA -1.047 58.028 59.018 0.096 0.000 1.473 135 C CB 1.501 29.290 27.740 0.081 0.000 1.866 135 C HN 0.813 nan 8.230 nan 0.000 0.465 136 Q N 0.795 120.653 119.800 0.096 0.000 2.230 136 Q HA 0.446 4.785 4.340 -0.002 0.000 0.248 136 Q C -0.363 175.696 176.000 0.099 0.000 0.915 136 Q CA -0.472 55.383 55.803 0.087 0.000 0.900 136 Q CB 1.723 30.508 28.738 0.078 0.000 1.229 136 Q HN 0.778 nan 8.270 nan 0.000 0.439 137 L N 1.939 123.213 121.223 0.084 0.000 2.601 137 L HA -0.053 4.286 4.340 -0.002 0.000 0.277 137 L C 0.585 177.505 176.870 0.083 0.000 1.219 137 L CA 1.061 55.947 54.840 0.077 0.000 0.915 137 L CB 0.104 42.186 42.059 0.039 0.000 1.160 137 L HN 1.028 nan 8.230 nan 0.000 0.494 138 A N 2.523 125.402 122.820 0.098 0.000 3.413 138 A HA -0.201 4.118 4.320 -0.002 0.000 0.268 138 A C 0.651 178.290 177.584 0.092 0.000 1.128 138 A CA 1.303 53.392 52.037 0.088 0.000 1.062 138 A CB -1.668 17.369 19.000 0.063 0.000 1.121 138 A HN 0.641 nan 8.150 nan 0.000 0.895 139 K N 0.875 121.338 120.400 0.105 0.000 2.107 139 K HA 0.470 4.788 4.320 -0.002 0.000 0.251 139 K C 0.367 177.024 176.600 0.095 0.000 1.012 139 K CA 0.084 56.421 56.287 0.084 0.000 0.920 139 K CB 0.188 32.734 32.500 0.077 0.000 1.033 139 K HN 0.358 nan 8.250 nan 0.000 0.478 140 T N 1.253 115.826 114.554 0.032 0.000 2.867 140 T HA 0.062 4.411 4.350 -0.002 0.000 0.297 140 T C -0.003 174.719 174.700 0.037 0.000 0.989 140 T CA 0.037 62.119 62.100 -0.030 0.000 1.159 140 T CB -0.227 68.507 68.868 -0.222 0.000 0.928 140 T HN 0.394 nan 8.240 nan 0.000 0.538 141 C N 7.431 126.815 119.300 0.140 0.000 2.362 141 C HA 0.389 4.848 4.460 -0.002 0.000 0.309 141 C C -2.349 172.802 174.990 0.269 0.000 1.110 141 C CA -1.834 57.336 59.018 0.254 0.000 1.485 141 C CB 0.085 28.101 27.740 0.460 0.000 1.949 141 C HN 0.627 nan 8.230 nan 0.000 0.419 142 P HA 0.307 nan 4.420 nan 0.000 0.282 142 P C -0.607 176.773 177.300 0.134 0.000 1.262 142 P CA 0.124 63.361 63.100 0.227 0.000 0.773 142 P CB 0.798 32.601 31.700 0.172 0.000 0.879 143 V N 4.989 124.938 119.914 0.059 0.000 2.487 143 V HA 0.268 4.387 4.120 -0.002 0.000 0.298 143 V C 0.078 176.026 176.094 -0.243 0.000 1.028 143 V CA -0.548 61.655 62.300 -0.162 0.000 0.860 143 V CB 1.610 33.498 31.823 0.108 0.000 0.991 143 V HN 0.452 nan 8.190 nan 0.000 0.427 144 Q N 4.741 124.309 119.800 -0.386 0.000 2.241 144 Q HA 0.687 5.025 4.340 -0.002 0.000 0.254 144 Q C -1.196 174.683 176.000 -0.203 0.000 0.917 144 Q CA -0.463 55.171 55.803 -0.282 0.000 0.919 144 Q CB 2.156 30.809 28.738 -0.142 0.000 1.237 144 Q HN 0.593 nan 8.270 nan 0.000 0.434 145 L N 2.327 123.406 121.223 -0.240 0.000 2.298 145 L HA 0.493 4.832 4.340 -0.002 0.000 0.284 145 L C -1.151 175.699 176.870 -0.034 0.000 1.013 145 L CA -0.665 54.163 54.840 -0.020 0.000 0.824 145 L CB 0.598 42.552 42.059 -0.174 0.000 1.221 145 L HN 0.528 nan 8.230 nan 0.000 0.418 146 W N 3.724 125.068 121.300 0.074 0.000 2.520 146 W HA 0.673 5.332 4.660 -0.001 0.000 0.323 146 W C -0.378 176.236 176.519 0.160 0.000 1.062 146 W CA -0.733 56.656 57.345 0.073 0.000 1.215 146 W CB 1.933 31.398 29.460 0.008 0.000 1.340 146 W HN 0.198 nan 8.180 nan 0.000 0.516 147 V N -0.716 119.395 119.914 0.328 0.000 2.841 147 V HA 0.444 4.563 4.120 -0.002 0.000 0.310 147 V C -0.025 176.202 176.094 0.221 0.000 1.090 147 V CA -0.886 61.571 62.300 0.261 0.000 0.930 147 V CB 2.350 34.257 31.823 0.140 0.000 1.014 147 V HN 0.554 nan 8.190 nan 0.000 0.425 148 D N 2.059 122.577 120.400 0.197 0.000 2.269 148 D HA 0.077 4.715 4.640 -0.002 0.000 0.208 148 D C 0.857 177.237 176.300 0.133 0.000 0.963 148 D CA 1.695 55.784 54.000 0.149 0.000 0.864 148 D CB 0.417 41.283 40.800 0.110 0.000 0.936 148 D HN 0.931 nan 8.370 nan 0.000 0.505 149 S N -1.107 114.693 115.700 0.166 0.000 2.533 149 S HA 0.329 4.798 4.470 -0.002 0.000 0.271 149 S C -0.295 174.403 174.600 0.163 0.000 1.143 149 S CA -1.041 57.257 58.200 0.164 0.000 0.891 149 S CB 1.745 65.044 63.200 0.166 0.000 1.105 149 S HN 0.017 nan 8.310 nan 0.000 0.468 150 T N 0.710 115.311 114.554 0.077 0.000 2.817 150 T HA 0.478 4.827 4.350 -0.002 0.000 0.295 150 T C -2.488 172.083 174.700 -0.216 0.000 0.958 150 T CA -0.880 61.189 62.100 -0.051 0.000 1.157 150 T CB -0.468 68.419 68.868 0.032 0.000 0.898 150 T HN 0.431 nan 8.240 nan 0.000 0.536 151 P HA 0.297 nan 4.420 nan 0.000 0.272 151 P C -2.241 174.780 177.300 -0.464 0.000 1.230 151 P CA -1.530 60.942 63.100 -1.046 0.000 0.788 151 P CB -0.306 30.603 31.700 -1.317 0.000 0.949 152 P HA 0.251 nan 4.420 nan 0.000 0.274 152 P C -2.571 174.673 177.300 -0.095 0.000 1.246 152 P CA -1.653 61.374 63.100 -0.122 0.000 0.795 152 P CB -0.893 30.777 31.700 -0.050 0.000 1.006 153 P HA 0.052 nan 4.420 nan 0.000 0.265 153 P C 1.029 178.315 177.300 -0.023 0.000 1.187 153 P CA 1.506 64.601 63.100 -0.010 0.000 0.766 153 P CB -0.224 31.472 31.700 -0.007 0.000 0.820 154 G N 1.078 109.870 108.800 -0.013 0.000 2.213 154 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.236 154 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.236 154 G C 0.426 175.307 174.900 -0.032 0.000 0.991 154 G CA 0.068 45.154 45.100 -0.024 0.000 0.629 154 G HN 0.617 nan 8.290 nan 0.000 0.517 155 T N 1.286 115.816 114.554 -0.040 0.000 2.926 155 T HA 0.559 4.908 4.350 -0.002 0.000 0.307 155 T C 0.566 175.274 174.700 0.014 0.000 1.059 155 T CA 0.471 62.531 62.100 -0.067 0.000 1.122 155 T CB 0.899 69.642 68.868 -0.209 0.000 0.972 155 T HN 0.537 nan 8.240 nan 0.000 0.545 156 R N 0.765 121.264 120.500 -0.001 0.000 2.808 156 R HA 0.630 4.969 4.340 -0.002 0.000 0.272 156 R C -1.268 175.079 176.300 0.078 0.000 0.995 156 R CA -0.848 55.251 56.100 -0.001 0.000 0.917 156 R CB 1.619 31.873 30.300 -0.077 0.000 1.217 156 R HN 0.697 nan 8.270 nan 0.000 0.471 157 F N -0.999 118.927 119.950 -0.039 0.000 2.529 157 F HA 0.654 5.180 4.527 -0.002 0.000 0.320 157 F C -0.592 175.228 175.800 0.032 0.000 1.118 157 F CA -1.032 56.952 58.000 -0.027 0.000 0.915 157 F CB 1.492 40.475 39.000 -0.029 0.000 1.161 157 F HN 0.205 nan 8.300 nan 0.000 0.445 158 R N 2.742 123.346 120.500 0.174 0.000 2.664 158 R HA 0.892 5.231 4.340 -0.002 0.000 0.286 158 R C -1.518 174.890 176.300 0.180 0.000 0.967 158 R CA -0.904 55.256 56.100 0.100 0.000 0.933 158 R CB 1.788 32.115 30.300 0.046 0.000 1.146 158 R HN 1.053 nan 8.270 nan 0.000 0.468 159 A N 4.850 127.737 122.820 0.111 0.000 2.355 159 A HA 0.627 4.946 4.320 -0.002 0.000 0.317 159 A C -1.054 176.510 177.584 -0.034 0.000 1.094 159 A CA -0.787 51.265 52.037 0.025 0.000 0.764 159 A CB 1.528 20.425 19.000 -0.172 0.000 1.230 159 A HN 0.811 nan 8.150 nan 0.000 0.448 160 M N 2.479 122.045 119.600 -0.056 0.000 2.421 160 M HA 0.685 5.164 4.480 -0.002 0.000 0.287 160 M C -1.164 175.072 176.300 -0.107 0.000 1.183 160 M CA -0.499 54.762 55.300 -0.066 0.000 0.916 160 M CB 2.019 34.599 32.600 -0.033 0.000 1.701 160 M HN 0.948 nan 8.290 nan 0.000 0.470 161 A N 4.984 127.729 122.820 -0.124 0.000 2.312 161 A HA 0.876 5.195 4.320 -0.002 0.000 0.326 161 A C -0.896 176.571 177.584 -0.196 0.000 1.172 161 A CA -0.737 51.204 52.037 -0.160 0.000 0.821 161 A CB 0.576 19.488 19.000 -0.146 0.000 1.166 161 A HN 0.943 nan 8.150 nan 0.000 0.493 162 I N -1.754 118.691 120.570 -0.209 0.000 2.894 162 I HA 0.562 4.731 4.170 -0.002 0.000 0.302 162 I C -1.319 174.675 176.117 -0.206 0.000 1.188 162 I CA -1.054 60.130 61.300 -0.192 0.000 1.014 162 I CB 1.675 39.633 38.000 -0.069 0.000 1.242 162 I HN 0.612 nan 8.210 nan 0.000 0.430 163 Y N 3.017 123.313 120.300 -0.007 0.000 2.511 163 Y HA 0.125 4.674 4.550 -0.002 0.000 0.332 163 Y C 1.550 177.461 175.900 0.019 0.000 1.177 163 Y CA 0.159 58.265 58.100 0.010 0.000 1.422 163 Y CB 1.181 39.672 38.460 0.053 0.000 1.271 163 Y HN 0.668 nan 8.280 nan 0.000 0.550 164 K N 1.831 122.343 120.400 0.186 0.000 2.062 164 K HA -0.102 4.216 4.320 -0.002 0.000 0.205 164 K C -0.131 176.533 176.600 0.106 0.000 1.051 164 K CA 0.842 57.190 56.287 0.102 0.000 0.941 164 K CB 0.134 32.670 32.500 0.061 0.000 0.719 164 K HN 0.708 nan 8.250 nan 0.000 0.440 165 Q N 0.770 120.657 119.800 0.145 0.000 2.332 165 Q HA -0.001 4.338 4.340 -0.002 0.000 0.263 165 Q C 1.122 177.159 176.000 0.062 0.000 0.979 165 Q CA 0.014 55.876 55.803 0.098 0.000 0.885 165 Q CB 1.515 30.330 28.738 0.129 0.000 1.218 165 Q HN 0.293 nan 8.270 nan 0.000 0.405 166 S N 2.064 117.771 115.700 0.012 0.000 2.374 166 S HA -0.308 4.160 4.470 -0.002 0.000 0.227 166 S C 1.670 176.236 174.600 -0.057 0.000 1.037 166 S CA 1.714 59.909 58.200 -0.008 0.000 1.024 166 S CB -0.314 62.876 63.200 -0.017 0.000 0.861 166 S HN 0.814 nan 8.310 nan 0.000 0.456 167 Q N 0.618 120.324 119.800 -0.157 0.000 2.437 167 Q HA -0.145 4.194 4.340 -0.002 0.000 0.210 167 Q C 0.913 176.695 176.000 -0.364 0.000 0.972 167 Q CA 1.398 57.031 55.803 -0.283 0.000 0.903 167 Q CB -0.587 27.903 28.738 -0.413 0.000 0.967 167 Q HN 0.771 nan 8.270 nan 0.000 0.486 168 H N -0.537 118.511 119.070 -0.036 0.000 2.755 168 H HA 0.310 4.865 4.556 -0.002 0.000 0.273 168 H C 1.621 176.989 175.328 0.067 0.000 1.055 168 H CA -0.053 55.948 56.048 -0.078 0.000 1.191 168 H CB 0.302 29.901 29.762 -0.271 0.000 1.536 168 H HN 0.224 nan 8.280 nan 0.000 0.529 169 M N 0.647 120.347 119.600 0.167 0.000 2.202 169 M HA -0.130 4.349 4.480 -0.002 0.000 0.262 169 M C 2.199 178.580 176.300 0.136 0.000 1.063 169 M CA 2.099 57.495 55.300 0.160 0.000 1.097 169 M CB -0.328 32.325 32.600 0.088 0.000 1.382 169 M HN 0.198 nan 8.290 nan 0.000 0.413 170 T N -2.671 111.947 114.554 0.107 0.000 3.067 170 T HA -0.009 4.340 4.350 -0.002 0.000 0.261 170 T C 0.647 175.416 174.700 0.115 0.000 1.110 170 T CA 0.132 62.285 62.100 0.088 0.000 1.113 170 T CB -0.197 68.707 68.868 0.060 0.000 0.917 170 T HN 0.392 nan 8.240 nan 0.000 0.499 171 E N 1.684 121.984 120.200 0.167 0.000 2.290 171 E HA 0.310 4.658 4.350 -0.002 0.000 0.277 171 E C -0.723 176.010 176.600 0.222 0.000 1.035 171 E CA -0.523 55.987 56.400 0.184 0.000 0.873 171 E CB 0.940 30.739 29.700 0.165 0.000 1.029 171 E HN 0.127 nan 8.360 nan 0.000 0.419 172 V N 5.162 125.143 119.914 0.112 0.000 2.529 172 V HA -0.029 4.089 4.120 -0.002 0.000 0.292 172 V C 0.264 176.346 176.094 -0.019 0.000 1.028 172 V CA -0.247 62.050 62.300 -0.004 0.000 1.074 172 V CB 1.023 32.796 31.823 -0.082 0.000 0.958 172 V HN 0.461 nan 8.190 nan 0.000 0.481 173 V N 7.833 127.648 119.914 -0.165 0.000 2.470 173 V HA 0.377 4.496 4.120 -0.002 0.000 0.276 173 V C 0.523 176.522 176.094 -0.159 0.000 1.040 173 V CA -0.022 62.130 62.300 -0.247 0.000 1.008 173 V CB 0.208 31.749 31.823 -0.471 0.000 0.990 173 V HN 1.071 nan 8.190 nan 0.000 0.477 174 R N 4.097 124.579 120.500 -0.030 0.000 2.831 174 R HA 0.704 5.042 4.340 -0.002 0.000 0.266 174 R C -0.771 175.587 176.300 0.098 0.000 1.051 174 R CA -1.232 54.901 56.100 0.056 0.000 0.943 174 R CB 1.794 32.140 30.300 0.078 0.000 1.228 174 R HN 0.428 nan 8.270 nan 0.000 0.467 175 R N 0.203 120.780 120.500 0.129 0.000 2.615 175 R HA 0.230 4.569 4.340 -0.002 0.000 0.270 175 R C 0.356 176.740 176.300 0.141 0.000 1.081 175 R CA -0.292 55.884 56.100 0.127 0.000 1.154 175 R CB 0.429 30.803 30.300 0.123 0.000 1.063 175 R HN 0.794 nan 8.270 nan 0.000 0.519 176 C N 0.594 120.001 119.300 0.178 0.000 2.639 176 C HA 0.259 4.718 4.460 -0.002 0.000 0.360 176 C C -1.214 173.861 174.990 0.141 0.000 1.351 176 C CA -1.578 57.538 59.018 0.162 0.000 2.408 176 C CB 0.553 28.411 27.740 0.197 0.000 2.517 176 C HN 0.596 nan 8.230 nan 0.000 0.696 177 P HA -0.177 nan 4.420 nan 0.000 0.215 177 P C 1.532 178.870 177.300 0.063 0.000 1.157 177 P CA 2.304 65.448 63.100 0.075 0.000 0.874 177 P CB -0.320 31.418 31.700 0.063 0.000 0.790 178 H N -0.947 118.113 119.070 -0.017 0.000 2.289 178 H HA -0.201 4.354 4.556 -0.002 0.000 0.296 178 H C 1.889 177.149 175.328 -0.113 0.000 1.091 178 H CA 2.138 58.128 56.048 -0.096 0.000 1.274 178 H CB -0.945 28.706 29.762 -0.185 0.000 1.364 178 H HN 0.255 nan 8.280 nan 0.000 0.490 179 H N -0.691 118.283 119.070 -0.160 0.000 2.428 179 H HA -0.016 4.538 4.556 -0.002 0.000 0.296 179 H C 2.353 177.612 175.328 -0.115 0.000 1.062 179 H CA 1.011 56.946 56.048 -0.188 0.000 1.350 179 H CB 0.117 29.872 29.762 -0.011 0.000 1.403 179 H HN 0.547 nan 8.280 nan 0.000 0.533 180 E N 1.258 121.496 120.200 0.064 0.000 2.118 180 E HA -0.185 4.163 4.350 -0.002 0.000 0.195 180 E C 1.318 177.908 176.600 -0.017 0.000 0.992 180 E CA 0.965 57.385 56.400 0.034 0.000 0.804 180 E CB 0.140 29.867 29.700 0.046 0.000 0.741 180 E HN 0.447 nan 8.360 nan 0.000 0.458 181 R N -0.129 120.340 120.500 -0.052 0.000 2.334 181 R HA 0.065 4.404 4.340 -0.002 0.000 0.220 181 R C 2.024 178.265 176.300 -0.098 0.000 0.917 181 R CA 0.391 56.453 56.100 -0.064 0.000 1.073 181 R CB -0.076 30.195 30.300 -0.049 0.000 1.056 181 R HN 0.342 nan 8.270 nan 0.000 0.506 182 C N -0.855 118.365 119.300 -0.135 0.000 2.576 182 C HA 0.192 4.651 4.460 -0.002 0.000 0.267 182 C C 1.142 176.094 174.990 -0.063 0.000 1.364 182 C CA -0.283 58.651 59.018 -0.140 0.000 1.723 182 C CB -0.767 26.843 27.740 -0.217 0.000 1.778 182 C HN 0.496 nan 8.230 nan 0.000 0.572 183 S N 1.773 117.446 115.700 -0.044 0.000 3.812 183 S HA -0.182 4.286 4.470 -0.002 0.000 0.341 183 S C -0.029 174.561 174.600 -0.017 0.000 1.057 183 S CA 1.100 59.283 58.200 -0.029 0.000 1.015 183 S CB -1.983 61.203 63.200 -0.023 0.000 0.893 183 S HN 1.020 nan 8.310 nan 0.000 0.476 184 D N -0.164 120.227 120.400 -0.015 0.000 2.538 184 D HA 0.374 5.013 4.640 -0.002 0.000 0.231 184 D C 0.300 176.590 176.300 -0.016 0.000 1.229 184 D CA 0.242 54.241 54.000 -0.003 0.000 0.828 184 D CB 0.335 41.147 40.800 0.019 0.000 1.035 184 D HN 0.313 nan 8.370 nan 0.000 0.495 185 S N 0.678 116.359 115.700 -0.032 0.000 2.568 185 S HA 0.115 4.583 4.470 -0.002 0.000 0.282 185 S C 0.693 175.269 174.600 -0.040 0.000 1.338 185 S CA -0.000 58.169 58.200 -0.051 0.000 1.045 185 S CB 0.685 63.850 63.200 -0.059 0.000 0.873 185 S HN 0.351 nan 8.310 nan 0.000 0.516 186 D N 1.503 121.872 120.400 -0.052 0.000 2.433 186 D HA 0.214 4.853 4.640 -0.002 0.000 0.211 186 D C 1.174 177.453 176.300 -0.036 0.000 1.114 186 D CA 0.554 54.536 54.000 -0.030 0.000 0.837 186 D CB -0.477 40.316 40.800 -0.013 0.000 0.984 186 D HN 0.880 nan 8.370 nan 0.000 0.505 187 G N 0.483 109.247 108.800 -0.059 0.000 2.179 187 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.260 187 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.260 187 G C 0.774 175.634 174.900 -0.066 0.000 0.977 187 G CA 0.714 45.781 45.100 -0.057 0.000 0.641 187 G HN 0.432 nan 8.290 nan 0.000 0.533 188 L N -0.735 120.437 121.223 -0.086 0.000 2.694 188 L HA 0.627 4.965 4.340 -0.002 0.000 0.228 188 L C 1.647 178.344 176.870 -0.289 0.000 1.048 188 L CA 0.485 55.282 54.840 -0.071 0.000 0.887 188 L CB -0.087 42.010 42.059 0.063 0.000 1.265 188 L HN 0.355 nan 8.230 nan 0.000 0.492 189 A N 1.315 123.835 122.820 -0.500 0.000 2.366 189 A HA 0.529 4.848 4.320 -0.002 0.000 0.272 189 A C -2.360 174.793 177.584 -0.719 0.000 1.135 189 A CA -1.046 50.331 52.037 -1.102 0.000 0.804 189 A CB -0.404 18.106 19.000 -0.818 0.000 1.064 189 A HN -0.080 nan 8.150 nan 0.000 0.499 190 P HA 0.128 nan 4.420 nan 0.000 0.271 190 P C -1.798 175.294 177.300 -0.347 0.000 1.216 190 P CA -1.095 61.684 63.100 -0.536 0.000 0.776 190 P CB 0.427 31.720 31.700 -0.678 0.000 0.881 191 P HA -0.164 nan 4.420 nan 0.000 0.226 191 P C 0.657 177.942 177.300 -0.026 0.000 1.146 191 P CA 1.435 64.476 63.100 -0.098 0.000 0.773 191 P CB 0.271 31.930 31.700 -0.069 0.000 0.772 192 Q N -1.606 118.193 119.800 -0.003 0.000 2.398 192 Q HA 0.037 4.375 4.340 -0.002 0.000 0.204 192 Q C 0.903 177.012 176.000 0.181 0.000 0.932 192 Q CA 0.282 56.150 55.803 0.108 0.000 0.916 192 Q CB -0.505 28.330 28.738 0.163 0.000 1.024 192 Q HN 0.551 nan 8.270 nan 0.000 0.504 193 H N 0.326 119.314 119.070 -0.137 0.000 2.886 193 H HA -0.028 4.527 4.556 -0.002 0.000 0.329 193 H C 0.759 176.098 175.328 0.019 0.000 1.044 193 H CA -0.414 55.607 56.048 -0.044 0.000 1.456 193 H CB 1.250 30.925 29.762 -0.145 0.000 1.464 193 H HN 0.115 nan 8.280 nan 0.000 0.573 194 L N 4.996 126.297 121.223 0.131 0.000 2.068 194 L HA 0.073 4.412 4.340 -0.002 0.000 0.204 194 L C 0.563 177.432 176.870 -0.002 0.000 1.076 194 L CA 1.472 56.350 54.840 0.063 0.000 0.753 194 L CB 0.189 42.277 42.059 0.048 0.000 0.910 194 L HN 0.477 nan 8.230 nan 0.000 0.439 195 I N 1.108 121.653 120.570 -0.041 0.000 2.342 195 I HA 0.270 4.439 4.170 -0.002 0.000 0.291 195 I C 0.060 176.245 176.117 0.112 0.000 1.010 195 I CA -0.242 60.955 61.300 -0.171 0.000 1.308 195 I CB 0.801 38.616 38.000 -0.309 0.000 1.400 195 I HN 0.167 nan 8.210 nan 0.000 0.488 196 R N 4.250 124.820 120.500 0.116 0.000 2.919 196 R HA 0.814 5.153 4.340 -0.002 0.000 0.260 196 R C -1.348 175.119 176.300 0.279 0.000 1.067 196 R CA -1.015 55.263 56.100 0.296 0.000 1.003 196 R CB 2.684 33.097 30.300 0.188 0.000 1.192 196 R HN 0.298 nan 8.270 nan 0.000 0.488 197 V N 1.632 121.690 119.914 0.240 0.000 2.487 197 V HA 0.214 4.332 4.120 -0.002 0.000 0.298 197 V C -0.334 175.811 176.094 0.085 0.000 1.028 197 V CA -0.694 61.669 62.300 0.104 0.000 0.860 197 V CB 1.647 33.444 31.823 -0.044 0.000 0.991 197 V HN 0.817 nan 8.190 nan 0.000 0.427 198 E N 3.192 123.439 120.200 0.078 0.000 2.227 198 E HA 0.653 5.002 4.350 -0.002 0.000 0.268 198 E C 0.729 177.360 176.600 0.051 0.000 0.990 198 E CA -0.149 56.296 56.400 0.075 0.000 0.856 198 E CB 1.694 31.449 29.700 0.092 0.000 1.159 198 E HN 1.024 nan 8.360 nan 0.000 0.401 199 G N 1.919 110.741 108.800 0.036 0.000 2.179 199 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.257 199 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.257 199 G C -0.328 174.551 174.900 -0.035 0.000 1.010 199 G CA 0.407 45.513 45.100 0.010 0.000 0.736 199 G HN 0.628 nan 8.290 nan 0.000 0.513 200 N N -0.224 118.451 118.700 -0.041 0.000 2.594 200 N HA 0.293 5.031 4.740 -0.002 0.000 0.280 200 N C 0.852 176.328 175.510 -0.057 0.000 1.156 200 N CA -0.804 52.203 53.050 -0.071 0.000 0.831 200 N CB 0.805 39.223 38.487 -0.116 0.000 1.379 200 N HN -0.092 nan 8.380 nan 0.000 0.536 201 L N 2.736 123.930 121.223 -0.047 0.000 2.622 201 L HA 0.140 4.479 4.340 -0.002 0.000 0.233 201 L C 1.451 178.291 176.870 -0.050 0.000 1.156 201 L CA 0.854 55.673 54.840 -0.035 0.000 0.866 201 L CB -0.481 41.561 42.059 -0.029 0.000 0.980 201 L HN 0.458 nan 8.230 nan 0.000 0.448 202 R N -1.717 118.736 120.500 -0.078 0.000 2.362 202 R HA 0.133 4.472 4.340 -0.002 0.000 0.227 202 R C 0.517 176.740 176.300 -0.128 0.000 0.905 202 R CA -0.241 55.803 56.100 -0.093 0.000 1.067 202 R CB 0.666 30.904 30.300 -0.104 0.000 1.078 202 R HN 0.035 nan 8.270 nan 0.000 0.516 203 V N 1.995 121.827 119.914 -0.136 0.000 2.763 203 V HA -0.038 4.081 4.120 -0.002 0.000 0.306 203 V C -0.058 175.906 176.094 -0.217 0.000 1.059 203 V CA 0.478 62.646 62.300 -0.219 0.000 1.138 203 V CB 1.071 32.774 31.823 -0.201 0.000 0.940 203 V HN 0.246 nan 8.190 nan 0.000 0.489 204 E N 4.989 124.988 120.200 -0.335 0.000 2.234 204 E HA 0.430 4.779 4.350 -0.002 0.000 0.266 204 E C -1.952 174.421 176.600 -0.377 0.000 0.877 204 E CA -0.683 55.576 56.400 -0.235 0.000 0.758 204 E CB 1.600 31.210 29.700 -0.149 0.000 1.170 204 E HN 0.711 nan 8.360 nan 0.000 0.415 205 Y N 2.621 122.894 120.300 -0.044 0.000 2.409 205 Y HA 0.508 5.057 4.550 -0.002 0.000 0.339 205 Y C -0.366 175.552 175.900 0.029 0.000 1.033 205 Y CA -0.885 57.205 58.100 -0.017 0.000 1.094 205 Y CB 1.751 40.099 38.460 -0.186 0.000 1.210 205 Y HN 0.462 nan 8.280 nan 0.000 0.456 206 L N 2.776 124.172 121.223 0.289 0.000 2.408 206 L HA 0.624 4.963 4.340 -0.002 0.000 0.268 206 L C -1.683 175.359 176.870 0.286 0.000 0.986 206 L CA -0.469 54.497 54.840 0.210 0.000 0.820 206 L CB 1.835 43.965 42.059 0.118 0.000 1.303 206 L HN 0.504 nan 8.230 nan 0.000 0.411 207 D N 3.150 123.686 120.400 0.227 0.000 2.453 207 D HA 0.218 4.856 4.640 -0.002 0.000 0.238 207 D C -1.004 175.406 176.300 0.184 0.000 1.088 207 D CA -0.069 54.094 54.000 0.272 0.000 0.854 207 D CB 1.385 42.335 40.800 0.250 0.000 1.076 207 D HN 0.509 nan 8.370 nan 0.000 0.533 208 D N 1.564 122.052 120.400 0.147 0.000 2.434 208 D HA -0.042 4.597 4.640 -0.002 0.000 0.252 208 D C 1.438 177.753 176.300 0.024 0.000 1.185 208 D CA -0.022 54.009 54.000 0.051 0.000 0.886 208 D CB 0.985 41.779 40.800 -0.009 0.000 1.148 208 D HN 0.452 nan 8.370 nan 0.000 0.483 209 R N 3.252 123.755 120.500 0.006 0.000 2.148 209 R HA -0.125 4.214 4.340 -0.002 0.000 0.227 209 R C 0.791 176.990 176.300 -0.168 0.000 1.103 209 R CA 1.451 57.556 56.100 0.008 0.000 0.983 209 R CB -0.128 30.187 30.300 0.024 0.000 0.874 209 R HN 0.369 nan 8.270 nan 0.000 0.451 210 N N -0.273 118.263 118.700 -0.273 0.000 2.436 210 N HA -0.053 4.685 4.740 -0.002 0.000 0.178 210 N C 1.210 176.265 175.510 -0.759 0.000 1.026 210 N CA 1.130 53.931 53.050 -0.416 0.000 0.880 210 N CB 0.426 38.785 38.487 -0.213 0.000 1.061 210 N HN 0.370 nan 8.380 nan 0.000 0.434 211 T N -2.476 111.750 114.554 -0.546 0.000 3.065 211 T HA 0.121 4.470 4.350 -0.002 0.000 0.252 211 T C 0.274 174.760 174.700 -0.356 0.000 1.099 211 T CA -0.044 61.792 62.100 -0.439 0.000 1.063 211 T CB -0.240 68.525 68.868 -0.172 0.000 0.948 211 T HN 0.154 nan 8.240 nan 0.000 0.506 212 F N 0.206 120.170 119.950 0.023 0.000 2.871 212 F HA -0.178 4.348 4.527 -0.002 0.000 0.326 212 F C 0.631 176.425 175.800 -0.010 0.000 0.675 212 F CA -0.174 57.843 58.000 0.029 0.000 1.188 212 F CB -2.374 36.633 39.000 0.013 0.000 1.567 212 F HN 0.271 nan 8.300 nan 0.000 0.325 213 R N -0.006 120.539 120.500 0.075 0.000 2.531 213 R HA 0.464 4.803 4.340 -0.002 0.000 0.273 213 R C 0.177 176.523 176.300 0.077 0.000 1.070 213 R CA -0.377 55.709 56.100 -0.024 0.000 1.112 213 R CB 0.530 30.807 30.300 -0.040 0.000 1.049 213 R HN 0.370 nan 8.270 nan 0.000 0.508 214 H N -0.317 118.677 119.070 -0.126 0.000 2.467 214 H HA 0.360 4.915 4.556 -0.002 0.000 0.331 214 H C -0.229 174.989 175.328 -0.183 0.000 1.120 214 H CA -0.710 55.151 56.048 -0.313 0.000 1.270 214 H CB 1.690 30.969 29.762 -0.805 0.000 1.466 214 H HN 0.637 nan 8.280 nan 0.000 0.504 215 S N 1.468 117.221 115.700 0.087 0.000 2.565 215 S HA 0.423 4.892 4.470 -0.002 0.000 0.269 215 S C -1.490 173.200 174.600 0.150 0.000 1.153 215 S CA -0.936 57.316 58.200 0.085 0.000 0.835 215 S CB 1.815 65.044 63.200 0.049 0.000 1.122 215 S HN 0.432 nan 8.310 nan 0.000 0.462 216 V N 1.675 121.613 119.914 0.040 0.000 2.588 216 V HA 0.886 5.005 4.120 -0.002 0.000 0.304 216 V C -0.856 175.136 176.094 -0.169 0.000 1.042 216 V CA -0.390 61.813 62.300 -0.162 0.000 0.877 216 V CB 1.329 33.046 31.823 -0.177 0.000 0.996 216 V HN 1.283 nan 8.190 nan 0.000 0.425 217 V N 7.560 127.308 119.914 -0.277 0.000 2.823 217 V HA 0.935 5.054 4.120 -0.002 0.000 0.312 217 V C -0.896 174.963 176.094 -0.391 0.000 1.072 217 V CA 0.254 62.386 62.300 -0.279 0.000 0.937 217 V CB 2.249 33.963 31.823 -0.182 0.000 1.013 217 V HN 1.499 nan 8.190 nan 0.000 0.430 218 V N 3.183 122.750 119.914 -0.577 0.000 3.078 218 V HA 0.822 4.940 4.120 -0.002 0.000 0.311 218 V C -3.035 172.738 176.094 -0.535 0.000 1.138 218 V CA -2.557 59.401 62.300 -0.569 0.000 1.007 218 V CB 1.965 33.388 31.823 -0.668 0.000 1.045 218 V HN 0.765 nan 8.190 nan 0.000 0.432 219 P HA 0.254 nan 4.420 nan 0.000 0.275 219 P C -1.344 175.946 177.300 -0.016 0.000 1.227 219 P CA 0.111 63.136 63.100 -0.127 0.000 0.781 219 P CB 0.123 31.764 31.700 -0.099 0.000 0.906 220 Y N 2.873 123.179 120.300 0.009 0.000 2.359 220 Y HA 0.189 4.738 4.550 -0.002 0.000 0.330 220 Y C 0.174 176.073 175.900 -0.002 0.000 1.143 220 Y CA 0.493 58.651 58.100 0.097 0.000 1.318 220 Y CB 0.632 39.098 38.460 0.010 0.000 1.234 220 Y HN 0.357 nan 8.280 nan 0.000 0.522 221 E N 7.511 127.227 120.200 -0.807 0.000 2.293 221 E HA 0.303 4.652 4.350 -0.002 0.000 0.270 221 E C -2.752 173.263 176.600 -0.976 0.000 0.879 221 E CA -2.270 53.770 56.400 -0.600 0.000 0.756 221 E CB 1.835 31.342 29.700 -0.321 0.000 1.208 221 E HN 0.469 nan 8.360 nan 0.000 0.428 222 P HA 0.098 nan 4.420 nan 0.000 0.271 222 P C -2.514 174.608 177.300 -0.297 0.000 1.244 222 P CA -1.084 61.831 63.100 -0.309 0.000 0.793 222 P CB -0.538 31.125 31.700 -0.062 0.000 0.984 223 P HA -0.063 nan 4.420 nan 0.000 0.263 223 P C 0.146 177.337 177.300 -0.181 0.000 1.175 223 P CA 0.580 63.544 63.100 -0.226 0.000 0.761 223 P CB 0.134 31.715 31.700 -0.198 0.000 0.794 224 E N 2.344 122.434 120.200 -0.184 0.000 2.369 224 E HA 0.141 4.490 4.350 -0.002 0.000 0.255 224 E C -0.408 176.128 176.600 -0.107 0.000 1.172 224 E CA -0.734 55.582 56.400 -0.140 0.000 0.932 224 E CB 0.302 29.918 29.700 -0.140 0.000 1.040 224 E HN 0.056 nan 8.360 nan 0.000 0.454 225 V N 1.308 121.174 119.914 -0.080 0.000 2.617 225 V HA 0.175 4.293 4.120 -0.002 0.000 0.304 225 V C 1.533 177.595 176.094 -0.053 0.000 1.040 225 V CA 1.852 64.117 62.300 -0.058 0.000 1.149 225 V CB -0.093 31.704 31.823 -0.044 0.000 0.914 225 V HN 1.024 nan 8.190 nan 0.000 0.487 226 G N 3.674 112.448 108.800 -0.042 0.000 2.176 226 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.253 226 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.253 226 G C 0.264 175.140 174.900 -0.041 0.000 0.979 226 G CA 0.316 45.398 45.100 -0.030 0.000 0.641 226 G HN 1.144 nan 8.290 nan 0.000 0.530 227 S N -0.802 114.851 115.700 -0.078 0.000 2.542 227 S HA 0.620 5.088 4.470 -0.002 0.000 0.293 227 S C -0.024 174.472 174.600 -0.174 0.000 1.089 227 S CA -0.139 57.987 58.200 -0.124 0.000 0.961 227 S CB 1.634 64.731 63.200 -0.171 0.000 1.062 227 S HN 0.047 nan 8.310 nan 0.000 0.483 228 D N 1.415 121.668 120.400 -0.244 0.000 2.340 228 D HA 0.212 4.851 4.640 -0.002 0.000 0.217 228 D C 0.498 176.402 176.300 -0.661 0.000 1.081 228 D CA 0.326 54.155 54.000 -0.285 0.000 0.842 228 D CB -0.068 40.711 40.800 -0.035 0.000 0.934 228 D HN 0.607 nan 8.370 nan 0.000 0.511 229 C N -1.902 116.908 119.300 -0.817 0.000 3.213 229 C HA 0.746 5.205 4.460 -0.002 0.000 0.319 229 C C 0.120 174.774 174.990 -0.559 0.000 1.386 229 C CA -0.734 57.699 59.018 -0.975 0.000 1.494 229 C CB 1.432 28.088 27.740 -1.807 0.000 1.905 229 C HN -0.046 nan 8.230 nan 0.000 0.456 230 T N 2.011 116.276 114.554 -0.482 0.000 2.799 230 T HA 0.630 4.979 4.350 -0.002 0.000 0.286 230 T C -0.096 174.378 174.700 -0.377 0.000 0.973 230 T CA 0.207 62.068 62.100 -0.398 0.000 1.035 230 T CB 1.120 69.733 68.868 -0.425 0.000 0.932 230 T HN 0.875 nan 8.240 nan 0.000 0.469 231 T N 3.518 117.879 114.554 -0.322 0.000 2.856 231 T HA 0.664 5.013 4.350 -0.002 0.000 0.283 231 T C -0.536 173.989 174.700 -0.292 0.000 1.008 231 T CA -0.553 61.377 62.100 -0.283 0.000 0.997 231 T CB 1.188 69.916 68.868 -0.233 0.000 0.992 231 T HN 0.562 nan 8.240 nan 0.000 0.454 232 I N 1.882 122.309 120.570 -0.238 0.000 2.569 232 I HA 0.468 4.637 4.170 -0.002 0.000 0.296 232 I C -1.124 174.868 176.117 -0.207 0.000 1.028 232 I CA -0.892 60.252 61.300 -0.261 0.000 1.082 232 I CB 1.423 39.313 38.000 -0.183 0.000 1.264 232 I HN 0.583 nan 8.210 nan 0.000 0.429 233 H N 6.907 125.831 119.070 -0.244 0.000 2.641 233 H HA 0.355 4.909 4.556 -0.002 0.000 0.295 233 H C -1.283 173.964 175.328 -0.134 0.000 1.070 233 H CA -0.230 55.741 56.048 -0.128 0.000 1.257 233 H CB 0.301 30.033 29.762 -0.050 0.000 1.393 233 H HN 0.401 nan 8.280 nan 0.000 0.464 234 Y N 1.350 121.791 120.300 0.236 0.000 2.403 234 Y HA 0.275 4.824 4.550 -0.002 0.000 0.323 234 Y C 0.740 176.717 175.900 0.128 0.000 1.226 234 Y CA -0.488 57.697 58.100 0.143 0.000 1.235 234 Y CB 1.189 39.739 38.460 0.149 0.000 1.248 234 Y HN 0.490 nan 8.280 nan 0.000 0.489 235 N N 0.740 119.569 118.700 0.216 0.000 2.352 235 N HA 0.306 5.045 4.740 -0.002 0.000 0.291 235 N C -2.036 173.491 175.510 0.028 0.000 1.040 235 N CA -0.741 52.408 53.050 0.165 0.000 0.864 235 N CB 1.430 39.989 38.487 0.120 0.000 1.440 235 N HN 0.412 nan 8.380 nan 0.000 0.483 236 Y N 1.963 122.333 120.300 0.117 0.000 2.335 236 Y HA 0.266 4.815 4.550 -0.002 0.000 0.339 236 Y C 0.753 176.663 175.900 0.017 0.000 0.987 236 Y CA -0.722 57.418 58.100 0.067 0.000 1.140 236 Y CB 1.151 39.644 38.460 0.056 0.000 1.173 236 Y HN 0.452 nan 8.280 nan 0.000 0.486 237 M N 2.245 121.890 119.600 0.074 0.000 2.493 237 M HA 0.194 4.673 4.480 -0.002 0.000 0.244 237 M C -0.618 175.561 176.300 -0.202 0.000 1.182 237 M CA 0.207 55.487 55.300 -0.033 0.000 0.981 237 M CB -0.714 31.873 32.600 -0.021 0.000 1.551 237 M HN 0.525 nan 8.290 nan 0.000 0.476 238 C N 0.715 119.935 119.300 -0.133 0.000 2.985 238 C HA 0.469 4.928 4.460 -0.002 0.000 0.332 238 C C -0.246 174.714 174.990 -0.049 0.000 1.164 238 C CA -1.151 57.738 59.018 -0.214 0.000 1.347 238 C CB 1.982 29.700 27.740 -0.036 0.000 1.764 238 C HN 0.401 nan 8.230 nan 0.000 0.489 239 N N 1.403 120.100 118.700 -0.005 0.000 2.530 239 N HA 0.186 4.924 4.740 -0.002 0.000 0.277 239 N C 0.949 176.496 175.510 0.061 0.000 1.168 239 N CA 0.027 53.108 53.050 0.052 0.000 0.979 239 N CB 1.563 40.106 38.487 0.093 0.000 1.141 239 N HN 0.681 nan 8.380 nan 0.000 0.459 240 S N 0.400 116.125 115.700 0.042 0.000 2.400 240 S HA -0.148 4.321 4.470 -0.002 0.000 0.232 240 S C 1.833 176.465 174.600 0.054 0.000 1.025 240 S CA 1.453 59.677 58.200 0.040 0.000 0.993 240 S CB -0.130 63.080 63.200 0.016 0.000 0.808 240 S HN 0.759 nan 8.310 nan 0.000 0.478 241 S N -0.148 115.587 115.700 0.058 0.000 2.522 241 S HA 0.045 4.514 4.470 -0.002 0.000 0.227 241 S C 0.747 175.387 174.600 0.065 0.000 0.986 241 S CA -0.186 58.047 58.200 0.055 0.000 0.929 241 S CB -0.876 62.355 63.200 0.052 0.000 0.769 241 S HN 0.408 nan 8.310 nan 0.000 0.529 242 C N 3.570 122.928 119.300 0.096 0.000 2.519 242 C HA 0.203 4.662 4.460 -0.002 0.000 0.402 242 C C 0.889 175.930 174.990 0.084 0.000 1.475 242 C CA -0.266 58.824 59.018 0.120 0.000 1.504 242 C CB -1.854 26.006 27.740 0.201 0.000 2.454 242 C HN 0.609 nan 8.230 nan 0.000 0.615 243 M N 3.057 122.691 119.600 0.056 0.000 2.239 243 M HA 0.300 4.779 4.480 -0.002 0.000 0.348 243 M C 1.393 177.721 176.300 0.047 0.000 1.239 243 M CA 1.467 56.788 55.300 0.035 0.000 1.114 243 M CB 0.383 32.992 32.600 0.015 0.000 1.641 243 M HN 1.003 nan 8.290 nan 0.000 0.453 244 G N 1.825 110.647 108.800 0.036 0.000 2.176 244 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.253 244 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.253 244 G C 0.147 175.087 174.900 0.067 0.000 0.979 244 G CA 0.035 45.161 45.100 0.044 0.000 0.641 244 G HN 1.035 nan 8.290 nan 0.000 0.530 245 G N -1.257 107.592 108.800 0.080 0.000 3.340 245 G HA2 0.569 4.528 3.960 -0.002 0.000 0.176 245 G HA3 0.569 4.528 3.960 -0.002 0.000 0.176 245 G C 1.221 176.194 174.900 0.123 0.000 1.103 245 G CA 0.293 45.461 45.100 0.113 0.000 0.779 245 G HN 0.213 nan 8.290 nan 0.000 0.673 246 M N 0.084 119.777 119.600 0.156 0.000 2.267 246 M HA -0.009 4.470 4.480 -0.002 0.000 0.263 246 M C 1.119 177.463 176.300 0.073 0.000 1.063 246 M CA 1.150 56.579 55.300 0.216 0.000 1.090 246 M CB -0.338 32.373 32.600 0.186 0.000 1.392 246 M HN 0.518 nan 8.290 nan 0.000 0.422 247 N N 1.622 120.347 118.700 0.043 0.000 2.705 247 N HA -0.231 4.507 4.740 -0.002 0.000 0.255 247 N C -0.460 175.042 175.510 -0.013 0.000 1.008 247 N CA 1.069 54.119 53.050 0.001 0.000 0.742 247 N CB -0.593 37.870 38.487 -0.040 0.000 0.906 247 N HN 0.503 nan 8.380 nan 0.000 0.541 248 R N -3.072 117.439 120.500 0.018 0.000 3.994 248 R HA -0.261 4.078 4.340 -0.002 0.000 0.403 248 R C -0.451 175.856 176.300 0.012 0.000 1.126 248 R CA 1.460 57.570 56.100 0.017 0.000 1.143 248 R CB -1.406 28.900 30.300 0.011 0.000 1.695 248 R HN 0.498 nan 8.270 nan 0.000 0.555 249 R N 2.183 122.686 120.500 0.005 0.000 2.298 249 R HA 0.192 4.531 4.340 -0.002 0.000 0.310 249 R C -1.976 174.397 176.300 0.122 0.000 1.068 249 R CA -1.537 54.568 56.100 0.008 0.000 0.957 249 R CB 0.495 30.673 30.300 -0.203 0.000 1.003 249 R HN -0.026 nan 8.270 nan 0.000 0.454 250 P HA 0.019 nan 4.420 nan 0.000 0.268 250 P C -0.492 176.858 177.300 0.083 0.000 1.205 250 P CA 0.231 63.364 63.100 0.054 0.000 0.771 250 P CB 0.619 32.335 31.700 0.027 0.000 0.858 251 I N -0.319 120.236 120.570 -0.025 0.000 3.002 251 I HA 0.629 4.797 4.170 -0.002 0.000 0.310 251 I C -0.968 175.066 176.117 -0.138 0.000 1.087 251 I CA -1.625 59.615 61.300 -0.100 0.000 1.017 251 I CB 2.033 39.909 38.000 -0.207 0.000 1.226 251 I HN 0.097 nan 8.210 nan 0.000 0.443 252 L N 1.745 122.871 121.223 -0.161 0.000 2.354 252 L HA 0.601 4.939 4.340 -0.002 0.000 0.269 252 L C -0.519 176.180 176.870 -0.285 0.000 1.005 252 L CA -0.617 54.099 54.840 -0.207 0.000 0.819 252 L CB 2.313 44.296 42.059 -0.127 0.000 1.311 252 L HN 0.644 nan 8.230 nan 0.000 0.423 253 T N 2.972 117.217 114.554 -0.516 0.000 2.779 253 T HA 0.601 4.950 4.350 -0.002 0.000 0.280 253 T C -0.265 174.187 174.700 -0.414 0.000 0.987 253 T CA -0.222 61.559 62.100 -0.532 0.000 0.966 253 T CB 0.907 69.272 68.868 -0.838 0.000 0.933 253 T HN 0.241 nan 8.240 nan 0.000 0.442 254 I N 4.562 125.031 120.570 -0.169 0.000 2.339 254 I HA 0.407 4.576 4.170 -0.002 0.000 0.290 254 I C -0.421 175.743 176.117 0.079 0.000 0.994 254 I CA -0.830 60.459 61.300 -0.019 0.000 1.191 254 I CB 1.225 39.230 38.000 0.009 0.000 1.343 254 I HN 0.343 nan 8.210 nan 0.000 0.458 255 I N 5.709 126.406 120.570 0.212 0.000 2.339 255 I HA 0.328 4.497 4.170 -0.002 0.000 0.290 255 I C 0.245 176.602 176.117 0.401 0.000 0.994 255 I CA -0.339 61.169 61.300 0.347 0.000 1.191 255 I CB 1.400 39.707 38.000 0.511 0.000 1.343 255 I HN 0.542 nan 8.210 nan 0.000 0.458 256 T N 4.111 118.846 114.554 0.301 0.000 2.856 256 T HA 0.663 5.012 4.350 -0.002 0.000 0.283 256 T C -0.600 174.170 174.700 0.117 0.000 1.008 256 T CA -0.787 61.454 62.100 0.236 0.000 0.997 256 T CB 2.376 71.329 68.868 0.142 0.000 0.992 256 T HN 0.303 nan 8.240 nan 0.000 0.454 257 L N 2.879 124.086 121.223 -0.027 0.000 2.272 257 L HA 0.576 4.914 4.340 -0.002 0.000 0.289 257 L C -0.150 176.678 176.870 -0.071 0.000 1.032 257 L CA -0.229 54.495 54.840 -0.193 0.000 0.810 257 L CB 0.616 42.347 42.059 -0.546 0.000 1.205 257 L HN 0.927 nan 8.230 nan 0.000 0.422 258 E N 2.135 122.305 120.200 -0.049 0.000 2.343 258 E HA 0.522 4.871 4.350 -0.002 0.000 0.270 258 E C -1.519 175.049 176.600 -0.052 0.000 0.895 258 E CA -1.002 55.378 56.400 -0.034 0.000 0.767 258 E CB 1.687 31.378 29.700 -0.015 0.000 1.248 258 E HN 0.560 nan 8.360 nan 0.000 0.440 259 D N 0.593 120.970 120.400 -0.039 0.000 2.423 259 D HA 0.017 4.656 4.640 -0.002 0.000 0.255 259 D C 1.056 177.334 176.300 -0.035 0.000 1.174 259 D CA -0.230 53.742 54.000 -0.046 0.000 1.008 259 D CB 0.972 41.758 40.800 -0.023 0.000 1.101 259 D HN 0.441 nan 8.370 nan 0.000 0.516 260 S N -0.563 115.117 115.700 -0.035 0.000 2.440 260 S HA -0.188 4.280 4.470 -0.002 0.000 0.240 260 S C 1.393 175.979 174.600 -0.023 0.000 1.014 260 S CA 1.071 59.254 58.200 -0.029 0.000 0.980 260 S CB -0.654 62.530 63.200 -0.026 0.000 0.775 260 S HN 0.402 nan 8.310 nan 0.000 0.499 261 S N 0.307 115.996 115.700 -0.018 0.000 2.577 261 S HA 0.522 4.991 4.470 -0.002 0.000 0.219 261 S C 1.393 175.984 174.600 -0.015 0.000 0.962 261 S CA 0.152 58.343 58.200 -0.015 0.000 0.921 261 S CB 0.307 63.501 63.200 -0.011 0.000 0.789 261 S HN 1.047 nan 8.310 nan 0.000 0.497 262 G N 2.259 111.048 108.800 -0.017 0.000 2.175 262 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.244 262 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.244 262 G C -0.216 174.676 174.900 -0.015 0.000 0.982 262 G CA -0.579 44.512 45.100 -0.016 0.000 0.641 262 G HN 0.454 nan 8.290 nan 0.000 0.527 263 N N 0.650 119.342 118.700 -0.013 0.000 2.468 263 N HA 0.305 5.043 4.740 -0.002 0.000 0.265 263 N C 0.337 175.841 175.510 -0.010 0.000 1.199 263 N CA -0.171 52.872 53.050 -0.011 0.000 0.928 263 N CB 1.512 39.996 38.487 -0.004 0.000 1.059 263 N HN 0.365 nan 8.380 nan 0.000 0.467 264 L N 3.283 124.494 121.223 -0.020 0.000 2.455 264 L HA 0.047 4.386 4.340 -0.002 0.000 0.272 264 L C 0.807 177.675 176.870 -0.003 0.000 1.174 264 L CA 0.575 55.403 54.840 -0.019 0.000 0.869 264 L CB 0.250 42.278 42.059 -0.053 0.000 1.130 264 L HN 0.547 nan 8.230 nan 0.000 0.474 265 L N 4.188 125.429 121.223 0.029 0.000 2.547 265 L HA 0.506 4.845 4.340 -0.002 0.000 0.218 265 L C 0.943 177.898 176.870 0.140 0.000 1.048 265 L CA 0.362 55.256 54.840 0.089 0.000 0.859 265 L CB -0.057 42.071 42.059 0.116 0.000 1.128 265 L HN 0.779 nan 8.230 nan 0.000 0.483 266 G N -0.076 108.823 108.800 0.165 0.000 2.623 266 G HA2 0.581 4.540 3.960 -0.002 0.000 0.290 266 G HA3 0.581 4.540 3.960 -0.002 0.000 0.290 266 G C -1.891 173.282 174.900 0.455 0.000 1.437 266 G CA -0.462 44.860 45.100 0.370 0.000 0.798 266 G HN -0.080 nan 8.290 nan 0.000 0.488 267 R N 0.346 121.164 120.500 0.530 0.000 2.594 267 R HA 0.479 4.817 4.340 -0.002 0.000 0.265 267 R C -1.718 174.736 176.300 0.256 0.000 1.070 267 R CA -0.703 55.657 56.100 0.433 0.000 0.909 267 R CB 1.720 32.202 30.300 0.304 0.000 1.243 267 R HN 0.629 nan 8.270 nan 0.000 0.455 268 N N 0.167 118.984 118.700 0.196 0.000 2.853 268 N HA 0.464 5.202 4.740 -0.002 0.000 0.258 268 N C -1.708 173.900 175.510 0.162 0.000 1.444 268 N CA -0.467 52.619 53.050 0.059 0.000 0.837 268 N CB 2.375 40.744 38.487 -0.197 0.000 1.489 268 N HN 0.718 nan 8.380 nan 0.000 0.529 269 S N -0.578 115.235 115.700 0.188 0.000 2.587 269 S HA 0.813 5.282 4.470 -0.002 0.000 0.269 269 S C -1.611 173.181 174.600 0.320 0.000 1.154 269 S CA -0.905 57.402 58.200 0.178 0.000 0.824 269 S CB 1.390 64.625 63.200 0.059 0.000 1.118 269 S HN 0.484 nan 8.310 nan 0.000 0.462 270 F N -1.108 118.916 119.950 0.124 0.000 2.654 270 F HA 0.795 5.320 4.527 -0.002 0.000 0.308 270 F C -0.605 175.213 175.800 0.030 0.000 1.108 270 F CA -0.989 57.080 58.000 0.114 0.000 0.957 270 F CB 1.036 40.160 39.000 0.207 0.000 1.309 270 F HN 0.843 nan 8.300 nan 0.000 0.446 271 E N 1.082 121.337 120.200 0.091 0.000 2.349 271 E HA 0.609 4.957 4.350 -0.002 0.000 0.262 271 E C -1.634 174.915 176.600 -0.084 0.000 1.088 271 E CA -0.840 55.516 56.400 -0.073 0.000 0.899 271 E CB 1.919 31.567 29.700 -0.087 0.000 1.044 271 E HN 0.765 nan 8.360 nan 0.000 0.420 272 V N 3.418 123.205 119.914 -0.212 0.000 2.932 272 V HA 0.535 4.654 4.120 -0.002 0.000 0.307 272 V C -1.652 174.234 176.094 -0.348 0.000 1.147 272 V CA -0.714 61.411 62.300 -0.291 0.000 0.951 272 V CB 1.963 33.580 31.823 -0.343 0.000 1.031 272 V HN 0.792 nan 8.190 nan 0.000 0.426 273 R N 4.730 124.976 120.500 -0.422 0.000 2.476 273 R HA 0.745 5.084 4.340 -0.002 0.000 0.305 273 R C -2.049 174.147 176.300 -0.172 0.000 0.965 273 R CA -0.477 55.457 56.100 -0.277 0.000 0.867 273 R CB 2.105 32.230 30.300 -0.291 0.000 1.176 273 R HN 0.635 nan 8.270 nan 0.000 0.447 274 V N 5.396 125.245 119.914 -0.108 0.000 2.350 274 V HA 0.401 4.519 4.120 -0.002 0.000 0.276 274 V C 0.207 176.316 176.094 0.025 0.000 1.028 274 V CA -0.454 61.820 62.300 -0.043 0.000 0.860 274 V CB 0.454 32.265 31.823 -0.019 0.000 0.990 274 V HN 0.976 nan 8.190 nan 0.000 0.453 275 C N 2.549 121.885 119.300 0.060 0.000 3.323 275 C HA 0.886 5.345 4.460 -0.002 0.000 0.324 275 C C 1.417 176.452 174.990 0.075 0.000 1.428 275 C CA -0.163 58.900 59.018 0.075 0.000 1.368 275 C CB 1.365 29.164 27.740 0.099 0.000 1.731 275 C HN 0.835 nan 8.230 nan 0.000 0.455 276 A N -0.803 122.057 122.820 0.067 0.000 1.968 276 A HA 0.157 4.476 4.320 -0.002 0.000 0.217 276 A C 0.992 178.607 177.584 0.051 0.000 1.169 276 A CA 1.519 53.591 52.037 0.058 0.000 0.638 276 A CB -0.623 18.408 19.000 0.051 0.000 0.812 276 A HN 1.056 nan 8.150 nan 0.000 0.446 277 C N -0.019 119.310 119.300 0.048 0.000 2.955 277 C HA 0.388 4.847 4.460 -0.002 0.000 0.262 277 C C -1.572 173.435 174.990 0.028 0.000 1.279 277 C CA -0.983 58.053 59.018 0.030 0.000 1.615 277 C CB 0.184 27.932 27.740 0.013 0.000 1.755 277 C HN 0.379 nan 8.230 nan 0.000 0.452 278 P HA -0.149 nan 4.420 nan 0.000 0.216 278 P C 1.765 179.021 177.300 -0.073 0.000 1.157 278 P CA 2.091 65.237 63.100 0.077 0.000 0.880 278 P CB 0.165 31.935 31.700 0.116 0.000 0.791 279 G N -0.400 108.361 108.800 -0.065 0.000 2.421 279 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.216 279 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.216 279 G C 1.772 176.572 174.900 -0.167 0.000 1.171 279 G CA 0.782 45.811 45.100 -0.119 0.000 0.775 279 G HN 0.214 nan 8.290 nan 0.000 0.543 280 R N 0.294 120.727 120.500 -0.111 0.000 2.073 280 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 280 R C 2.035 178.242 176.300 -0.156 0.000 1.134 280 R CA 1.842 57.880 56.100 -0.103 0.000 0.952 280 R CB -0.304 29.964 30.300 -0.054 0.000 0.850 280 R HN 0.193 nan 8.270 nan 0.000 0.433 281 D N -0.266 120.029 120.400 -0.174 0.000 2.144 281 D HA -0.167 4.472 4.640 -0.002 0.000 0.199 281 D C 1.891 177.859 176.300 -0.554 0.000 0.984 281 D CA 1.005 54.882 54.000 -0.204 0.000 0.834 281 D CB -0.187 40.614 40.800 0.000 0.000 0.955 281 D HN 0.280 nan 8.370 nan 0.000 0.465 282 R N 0.759 120.679 120.500 -0.967 0.000 2.066 282 R HA -0.044 4.295 4.340 -0.002 0.000 0.232 282 R C 2.166 178.167 176.300 -0.498 0.000 1.131 282 R CA 0.959 56.324 56.100 -1.225 0.000 0.955 282 R CB 0.088 29.794 30.300 -0.991 0.000 0.851 282 R HN 0.064 nan 8.270 nan 0.000 0.432 283 R N -0.389 119.918 120.500 -0.322 0.000 2.083 283 R HA -0.109 4.230 4.340 -0.002 0.000 0.237 283 R C 2.329 178.545 176.300 -0.140 0.000 1.137 283 R CA 2.214 58.205 56.100 -0.182 0.000 0.951 283 R CB -0.586 29.636 30.300 -0.129 0.000 0.851 283 R HN 0.294 nan 8.270 nan 0.000 0.434 284 T N 0.989 115.461 114.554 -0.135 0.000 2.684 284 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 284 T C 1.575 176.241 174.700 -0.056 0.000 1.036 284 T CA 1.493 63.546 62.100 -0.078 0.000 1.148 284 T CB -0.143 68.692 68.868 -0.056 0.000 0.863 284 T HN 0.400 nan 8.240 nan 0.000 0.436 285 E N 0.742 120.905 120.200 -0.062 0.000 2.150 285 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 285 E C 2.245 178.839 176.600 -0.010 0.000 0.985 285 E CA 0.814 57.219 56.400 0.008 0.000 0.814 285 E CB -0.080 29.697 29.700 0.128 0.000 0.752 285 E HN 0.610 nan 8.360 nan 0.000 0.466 286 E N 0.786 120.953 120.200 -0.055 0.000 2.208 286 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 286 E C 1.897 178.474 176.600 -0.038 0.000 0.988 286 E CA 0.329 56.700 56.400 -0.048 0.000 0.828 286 E CB 0.092 29.746 29.700 -0.077 0.000 0.763 286 E HN 0.243 nan 8.360 nan 0.000 0.478 287 E N 0.960 121.134 120.200 -0.042 0.000 2.077 287 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 287 E C 1.489 178.077 176.600 -0.020 0.000 0.989 287 E CA 0.687 57.068 56.400 -0.032 0.000 0.800 287 E CB 0.121 29.800 29.700 -0.034 0.000 0.746 287 E HN 0.145 nan 8.360 nan 0.000 0.452 288 N N 0.356 119.047 118.700 -0.015 0.000 2.585 288 N HA -0.058 4.681 4.740 -0.002 0.000 0.188 288 N C 0.671 176.178 175.510 -0.006 0.000 1.102 288 N CA 0.508 53.554 53.050 -0.006 0.000 0.920 288 N CB -0.029 38.460 38.487 0.002 0.000 0.963 288 N HN 0.167 nan 8.380 nan 0.000 0.447 289 L N 0.000 121.217 121.223 -0.010 0.000 2.949 289 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 289 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 289 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502