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 2wgx_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN FMCYSSCMGG DATA SEQUENCE MNRRPILIII TLEDSSGNLL GRDSFEVRVC ACPGRDRRTE EENLRK 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 0.000 174.603 174.600 0.005 0.000 1.055 96 S CA 0.000 58.201 58.200 0.001 0.000 1.107 96 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 97 V N 1.833 121.747 119.914 -0.000 0.000 2.623 97 V HA 0.595 4.715 4.120 -0.000 0.000 0.304 97 V C -2.601 173.489 176.094 -0.007 0.000 1.054 97 V CA -1.360 60.941 62.300 0.001 0.000 0.882 97 V CB 1.392 33.220 31.823 0.008 0.000 1.002 97 V HN 0.919 nan 8.190 nan 0.000 0.424 98 P HA 0.169 nan 4.420 nan 0.000 0.268 98 P C -0.020 177.275 177.300 -0.008 0.000 1.204 98 P CA 0.276 63.367 63.100 -0.014 0.000 0.768 98 P CB 0.538 32.225 31.700 -0.020 0.000 0.842 99 S N 1.512 117.208 115.700 -0.006 0.000 2.568 99 S HA 0.014 4.484 4.470 -0.000 0.000 0.282 99 S C 0.781 175.388 174.600 0.012 0.000 1.338 99 S CA -0.169 58.031 58.200 -0.001 0.000 1.045 99 S CB 0.143 63.338 63.200 -0.008 0.000 0.873 99 S HN 0.578 nan 8.310 nan 0.000 0.516 100 Q N 2.320 122.131 119.800 0.019 0.000 2.139 100 Q HA 0.320 4.660 4.340 -0.000 0.000 0.219 100 Q C -0.062 175.972 176.000 0.057 0.000 0.805 100 Q CA -0.493 55.329 55.803 0.033 0.000 1.024 100 Q CB 0.041 28.790 28.738 0.019 0.000 1.163 100 Q HN 0.556 nan 8.270 nan 0.000 0.485 101 K N 2.005 122.438 120.400 0.054 0.000 2.416 101 K HA 0.110 4.430 4.320 -0.000 0.000 0.283 101 K C -0.697 175.979 176.600 0.126 0.000 1.037 101 K CA 0.075 56.405 56.287 0.070 0.000 0.995 101 K CB 0.723 33.247 32.500 0.041 0.000 0.938 101 K HN 0.009 nan 8.250 nan 0.000 0.475 102 T N 4.233 118.869 114.554 0.136 0.000 2.888 102 T HA 0.003 4.353 4.350 -0.000 0.000 0.301 102 T C -0.974 173.877 174.700 0.251 0.000 1.001 102 T CA 0.384 62.590 62.100 0.177 0.000 1.147 102 T CB 0.018 68.968 68.868 0.136 0.000 0.931 102 T HN 0.476 nan 8.240 nan 0.000 0.541 103 Y N 2.316 122.685 120.300 0.116 0.000 2.287 103 Y HA 0.250 4.800 4.550 -0.000 0.000 0.325 103 Y C 0.687 176.679 175.900 0.154 0.000 1.139 103 Y CA -0.928 57.236 58.100 0.106 0.000 1.167 103 Y CB 0.897 39.409 38.460 0.086 0.000 1.158 103 Y HN 0.650 nan 8.280 nan 0.000 0.434 104 Q N 4.046 123.738 119.800 -0.179 0.000 2.172 104 Q HA 0.180 4.520 4.340 -0.000 0.000 0.200 104 Q C 1.177 176.923 176.000 -0.423 0.000 0.964 104 Q CA 1.035 56.736 55.803 -0.169 0.000 0.855 104 Q CB 0.123 28.815 28.738 -0.076 0.000 0.918 104 Q HN 1.061 nan 8.270 nan 0.000 0.444 105 G N 0.446 108.655 108.800 -0.985 0.000 2.692 105 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 105 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 105 G C 0.510 175.189 174.900 -0.369 0.000 1.340 105 G CA 0.032 44.595 45.100 -0.895 0.000 0.896 105 G HN 0.275 nan 8.290 nan 0.000 0.570 106 S N -0.805 114.680 115.700 -0.357 0.000 2.419 106 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 106 S C 1.661 175.915 174.600 -0.577 0.000 1.016 106 S CA 2.335 60.236 58.200 -0.498 0.000 0.974 106 S CB -0.230 62.523 63.200 -0.745 0.000 0.786 106 S HN 0.507 nan 8.310 nan 0.000 0.492 107 Y N 0.593 120.848 120.300 -0.075 0.000 2.457 107 Y HA 0.371 4.921 4.550 0.000 0.000 0.263 107 Y C 1.607 177.506 175.900 -0.001 0.000 1.164 107 Y CA -0.393 57.681 58.100 -0.043 0.000 1.274 107 Y CB -0.358 38.056 38.460 -0.077 0.000 1.097 107 Y HN 0.236 nan 8.280 nan 0.000 0.523 108 G N 1.114 109.946 108.800 0.054 0.000 2.295 108 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.287 108 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.287 108 G C -0.134 174.842 174.900 0.126 0.000 1.055 108 G CA -0.122 45.011 45.100 0.054 0.000 0.922 108 G HN 0.345 nan 8.290 nan 0.000 0.503 109 F N 2.258 122.202 119.950 -0.010 0.000 2.495 109 F HA 0.660 5.187 4.527 -0.000 0.000 0.365 109 F C 0.766 176.592 175.800 0.044 0.000 1.090 109 F CA -0.523 57.490 58.000 0.021 0.000 1.235 109 F CB 0.603 39.595 39.000 -0.013 0.000 1.119 109 F HN 0.574 nan 8.300 nan 0.000 0.562 110 R N 6.199 126.315 120.500 -0.641 0.000 2.716 110 R HA 0.461 4.801 4.340 -0.000 0.000 0.271 110 R C -2.148 173.840 176.300 -0.519 0.000 1.028 110 R CA -0.889 54.879 56.100 -0.554 0.000 0.883 110 R CB 0.622 30.809 30.300 -0.188 0.000 1.250 110 R HN 0.750 nan 8.270 nan 0.000 0.465 111 L N 0.181 121.198 121.223 -0.344 0.000 2.454 111 L HA 0.783 5.123 4.340 -0.000 0.000 0.256 111 L C 0.837 177.609 176.870 -0.164 0.000 1.136 111 L CA -0.526 54.150 54.840 -0.273 0.000 0.804 111 L CB 1.312 43.196 42.059 -0.292 0.000 1.181 111 L HN 0.933 nan 8.230 nan 0.000 0.469 112 G N 0.044 108.674 108.800 -0.283 0.000 2.659 112 G HA2 0.709 4.669 3.960 -0.000 0.000 0.296 112 G HA3 0.709 4.669 3.960 -0.000 0.000 0.296 112 G C -1.746 172.752 174.900 -0.670 0.000 1.369 112 G CA -0.333 44.649 45.100 -0.197 0.000 0.937 112 G HN 0.255 nan 8.290 nan 0.000 0.485 113 F N -0.146 119.650 119.950 -0.256 0.000 2.576 113 F HA 0.541 5.068 4.527 -0.000 0.000 0.313 113 F C 0.547 176.192 175.800 -0.259 0.000 1.078 113 F CA -0.875 56.926 58.000 -0.332 0.000 0.921 113 F CB 2.019 40.606 39.000 -0.689 0.000 1.232 113 F HN 0.204 nan 8.300 nan 0.000 0.459 114 L N 2.254 123.487 121.223 0.018 0.000 2.474 114 L HA 0.169 4.509 4.340 -0.000 0.000 0.259 114 L C 0.058 176.837 176.870 -0.152 0.000 1.232 114 L CA -0.378 54.454 54.840 -0.013 0.000 0.821 114 L CB 0.219 42.327 42.059 0.082 0.000 1.108 114 L HN 0.525 nan 8.230 nan 0.000 0.495 115 H N 0.671 119.829 119.070 0.146 0.000 2.700 115 H HA 0.186 4.742 4.556 -0.000 0.000 0.269 115 H C -0.001 175.388 175.328 0.101 0.000 1.222 115 H CA -0.243 55.882 56.048 0.128 0.000 1.254 115 H CB 1.083 30.904 29.762 0.098 0.000 1.413 115 H HN 0.555 nan 8.280 nan 0.000 0.507 116 S N 1.651 117.447 115.700 0.159 0.000 2.517 116 S HA 0.208 4.678 4.470 -0.000 0.000 0.214 116 S C 1.314 175.971 174.600 0.094 0.000 0.991 116 S CA 0.253 58.525 58.200 0.121 0.000 0.906 116 S CB 0.682 63.950 63.200 0.114 0.000 0.789 116 S HN 1.016 nan 8.310 nan 0.000 0.513 117 G N 1.659 110.514 108.800 0.093 0.000 2.760 117 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.246 117 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.246 117 G C 0.147 175.060 174.900 0.021 0.000 1.359 117 G CA -0.078 45.054 45.100 0.054 0.000 0.861 117 G HN 0.649 nan 8.290 nan 0.000 0.541 118 T N -2.390 112.162 114.554 -0.004 0.000 3.339 118 T HA 0.734 5.084 4.350 -0.000 0.000 0.292 118 T C 0.927 175.611 174.700 -0.026 0.000 1.012 118 T CA 1.292 63.370 62.100 -0.037 0.000 0.937 118 T CB 0.377 69.201 68.868 -0.075 0.000 1.164 118 T HN 2.261 nan 8.240 nan 0.000 0.509 119 A N 1.795 124.613 122.820 -0.003 0.000 2.520 119 A HA 0.301 4.621 4.320 -0.000 0.000 0.235 119 A C 1.635 179.220 177.584 0.002 0.000 1.065 119 A CA -0.027 52.011 52.037 0.001 0.000 0.764 119 A CB 0.196 19.204 19.000 0.013 0.000 1.002 119 A HN 0.539 nan 8.150 nan 0.000 0.502 120 K N 0.931 121.332 120.400 0.001 0.000 2.211 120 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 120 K C 1.705 178.317 176.600 0.019 0.000 1.047 120 K CA 1.909 58.199 56.287 0.005 0.000 0.935 120 K CB -0.129 32.373 32.500 0.005 0.000 0.728 120 K HN 0.855 nan 8.250 nan 0.000 0.452 121 S N -0.370 115.343 115.700 0.022 0.000 2.593 121 S HA 0.049 4.519 4.470 -0.000 0.000 0.217 121 S C 0.642 175.266 174.600 0.041 0.000 0.966 121 S CA -0.450 57.769 58.200 0.031 0.000 0.914 121 S CB 0.157 63.373 63.200 0.028 0.000 0.776 121 S HN 0.085 nan 8.310 nan 0.000 0.523 122 V N 3.491 123.429 119.914 0.040 0.000 2.740 122 V HA 0.243 4.363 4.120 -0.000 0.000 0.303 122 V C 1.610 177.748 176.094 0.072 0.000 1.054 122 V CA 1.028 63.360 62.300 0.054 0.000 1.106 122 V CB 1.288 33.141 31.823 0.049 0.000 0.957 122 V HN 0.692 nan 8.190 nan 0.000 0.486 123 T N 1.566 116.171 114.554 0.085 0.000 3.014 123 T HA 0.181 4.531 4.350 -0.000 0.000 0.250 123 T C 0.330 175.110 174.700 0.134 0.000 1.060 123 T CA 0.390 62.552 62.100 0.102 0.000 1.040 123 T CB -0.040 68.881 68.868 0.087 0.000 0.971 123 T HN 0.718 nan 8.240 nan 0.000 0.497 124 C N 1.381 120.765 119.300 0.139 0.000 2.871 124 C HA 0.736 5.196 4.460 -0.000 0.000 0.378 124 C C -1.035 174.058 174.990 0.172 0.000 1.052 124 C CA -0.088 59.037 59.018 0.178 0.000 1.250 124 C CB 0.710 28.564 27.740 0.188 0.000 1.689 124 C HN 0.517 nan 8.230 nan 0.000 0.506 125 T N 4.226 118.903 114.554 0.204 0.000 2.982 125 T HA 0.569 4.919 4.350 -0.000 0.000 0.321 125 T C -1.994 172.852 174.700 0.243 0.000 1.229 125 T CA -0.195 62.014 62.100 0.182 0.000 1.044 125 T CB 1.291 70.217 68.868 0.096 0.000 1.184 125 T HN 0.793 nan 8.240 nan 0.000 0.477 126 Y N 3.211 123.531 120.300 0.034 0.000 2.352 126 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 126 Y C -0.126 175.753 175.900 -0.035 0.000 0.992 126 Y CA -0.713 57.333 58.100 -0.091 0.000 1.100 126 Y CB 1.779 40.039 38.460 -0.333 0.000 1.192 126 Y HN 0.541 nan 8.280 nan 0.000 0.458 127 S N 8.095 123.343 115.700 -0.753 0.000 2.420 127 S HA 0.382 4.852 4.470 -0.000 0.000 0.313 127 S C -2.134 171.890 174.600 -0.961 0.000 1.079 127 S CA -1.709 56.144 58.200 -0.578 0.000 1.104 127 S CB 0.984 64.090 63.200 -0.157 0.000 0.969 127 S HN 0.646 nan 8.310 nan 0.000 0.471 128 P HA 0.030 nan 4.420 nan 0.000 0.217 128 P C 1.339 178.558 177.300 -0.135 0.000 1.151 128 P CA 0.967 63.928 63.100 -0.231 0.000 0.828 128 P CB 0.079 31.809 31.700 0.050 0.000 0.788 129 A N -0.696 122.056 122.820 -0.114 0.000 1.972 129 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 129 A C 2.001 179.552 177.584 -0.054 0.000 1.169 129 A CA 1.428 53.432 52.037 -0.056 0.000 0.635 129 A CB -1.476 17.500 19.000 -0.041 0.000 0.810 129 A HN 0.165 nan 8.150 nan 0.000 0.446 130 L N -1.548 119.619 121.223 -0.094 0.000 2.585 130 L HA 0.117 4.457 4.340 -0.000 0.000 0.226 130 L C 0.701 177.523 176.870 -0.080 0.000 1.113 130 L CA 0.203 55.008 54.840 -0.059 0.000 0.876 130 L CB -0.213 41.843 42.059 -0.006 0.000 1.072 130 L HN 0.485 nan 8.230 nan 0.000 0.468 131 N N 2.026 120.641 118.700 -0.141 0.000 2.688 131 N HA -0.268 4.472 4.740 -0.000 0.000 0.258 131 N C -0.253 175.240 175.510 -0.028 0.000 1.016 131 N CA 0.822 53.849 53.050 -0.038 0.000 0.747 131 N CB -0.640 37.917 38.487 0.116 0.000 0.895 131 N HN 0.441 nan 8.380 nan 0.000 0.543 132 K N 0.816 121.055 120.400 -0.268 0.000 2.535 132 K HA 0.469 4.789 4.320 -0.000 0.000 0.250 132 K C -1.416 175.037 176.600 -0.245 0.000 0.948 132 K CA -0.937 55.224 56.287 -0.211 0.000 0.796 132 K CB 0.852 33.175 32.500 -0.295 0.000 1.216 132 K HN 0.114 nan 8.250 nan 0.000 0.432 133 L N 4.649 125.814 121.223 -0.097 0.000 2.307 133 L HA 0.549 4.889 4.340 -0.000 0.000 0.282 133 L C -1.607 175.149 176.870 -0.189 0.000 1.051 133 L CA 0.107 54.954 54.840 0.012 0.000 0.804 133 L CB 0.525 42.642 42.059 0.097 0.000 1.197 133 L HN 0.516 nan 8.230 nan 0.000 0.431 134 F N 4.417 124.380 119.950 0.022 0.000 2.467 134 F HA 0.625 5.152 4.527 -0.000 0.000 0.336 134 F C 0.187 176.028 175.800 0.069 0.000 1.123 134 F CA -0.514 57.502 58.000 0.026 0.000 0.964 134 F CB 1.458 40.466 39.000 0.013 0.000 1.136 134 F HN 0.715 nan 8.300 nan 0.000 0.447 135 C N 0.858 120.290 119.300 0.220 0.000 3.241 135 C HA 0.682 5.142 4.460 -0.000 0.000 0.312 135 C C -0.781 174.325 174.990 0.194 0.000 1.350 135 C CA -1.101 58.044 59.018 0.211 0.000 1.415 135 C CB 1.284 29.170 27.740 0.242 0.000 1.770 135 C HN 0.855 nan 8.230 nan 0.000 0.466 136 Q N 0.578 120.484 119.800 0.177 0.000 2.317 136 Q HA 0.460 4.800 4.340 -0.000 0.000 0.229 136 Q C -0.319 175.732 176.000 0.086 0.000 0.984 136 Q CA -0.647 55.253 55.803 0.162 0.000 0.911 136 Q CB 0.929 29.754 28.738 0.146 0.000 1.217 136 Q HN 0.707 nan 8.270 nan 0.000 0.501 137 L N 1.600 122.803 121.223 -0.034 0.000 2.584 137 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 137 L C 0.365 177.183 176.870 -0.087 0.000 1.195 137 L CA 1.612 56.309 54.840 -0.239 0.000 0.920 137 L CB -0.295 41.381 42.059 -0.638 0.000 1.173 137 L HN 0.853 nan 8.230 nan 0.000 0.489 138 A N 2.691 125.482 122.820 -0.048 0.000 2.945 138 A HA -0.208 4.112 4.320 -0.000 0.000 0.263 138 A C 0.776 178.374 177.584 0.023 0.000 1.293 138 A CA 1.361 53.388 52.037 -0.017 0.000 0.944 138 A CB -2.158 16.814 19.000 -0.046 0.000 1.093 138 A HN 0.648 nan 8.150 nan 0.000 0.786 139 K N 0.635 121.072 120.400 0.062 0.000 2.098 139 K HA 0.442 4.762 4.320 -0.000 0.000 0.257 139 K C 0.334 176.986 176.600 0.087 0.000 0.999 139 K CA -0.062 56.266 56.287 0.069 0.000 0.924 139 K CB 0.264 32.817 32.500 0.087 0.000 1.028 139 K HN 0.331 nan 8.250 nan 0.000 0.466 140 T N 1.420 116.003 114.554 0.049 0.000 2.867 140 T HA 0.039 4.389 4.350 -0.000 0.000 0.297 140 T C -0.013 174.762 174.700 0.124 0.000 0.989 140 T CA 0.068 62.191 62.100 0.039 0.000 1.159 140 T CB -0.291 68.530 68.868 -0.077 0.000 0.928 140 T HN 0.426 nan 8.240 nan 0.000 0.538 141 C N 7.681 127.104 119.300 0.206 0.000 2.335 141 C HA 0.389 4.849 4.460 -0.000 0.000 0.318 141 C C -2.305 172.869 174.990 0.307 0.000 1.150 141 C CA -1.839 57.362 59.018 0.305 0.000 1.466 141 C CB 0.140 28.180 27.740 0.501 0.000 2.024 141 C HN 0.623 nan 8.230 nan 0.000 0.429 142 P HA 0.307 nan 4.420 nan 0.000 0.276 142 P C -0.661 176.681 177.300 0.071 0.000 1.243 142 P CA 0.150 63.385 63.100 0.226 0.000 0.768 142 P CB 0.767 32.589 31.700 0.202 0.000 0.856 143 V N 4.799 124.691 119.914 -0.037 0.000 2.483 143 V HA 0.246 4.366 4.120 -0.000 0.000 0.297 143 V C 0.084 176.012 176.094 -0.277 0.000 1.027 143 V CA -0.597 61.558 62.300 -0.242 0.000 0.855 143 V CB 1.597 33.425 31.823 0.009 0.000 0.995 143 V HN 0.455 nan 8.190 nan 0.000 0.424 144 Q N 4.299 123.867 119.800 -0.386 0.000 2.259 144 Q HA 0.645 4.985 4.340 -0.000 0.000 0.249 144 Q C -1.091 174.743 176.000 -0.276 0.000 0.914 144 Q CA -0.404 55.209 55.803 -0.317 0.000 0.904 144 Q CB 1.915 30.528 28.738 -0.209 0.000 1.213 144 Q HN 0.585 nan 8.270 nan 0.000 0.428 145 L N 2.080 123.131 121.223 -0.287 0.000 2.305 145 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 145 L C -1.074 175.631 176.870 -0.274 0.000 1.013 145 L CA -0.642 54.124 54.840 -0.123 0.000 0.819 145 L CB 0.680 42.842 42.059 0.172 0.000 1.227 145 L HN 0.535 nan 8.230 nan 0.000 0.417 146 W N 3.580 124.816 121.300 -0.107 0.000 2.632 146 W HA 0.678 5.338 4.660 0.000 0.000 0.328 146 W C -0.462 176.057 176.519 0.000 0.000 1.044 146 W CA -0.673 56.642 57.345 -0.050 0.000 1.225 146 W CB 2.116 31.514 29.460 -0.103 0.000 1.396 146 W HN 0.224 nan 8.180 nan 0.000 0.499 147 V N -0.885 119.197 119.914 0.280 0.000 3.007 147 V HA 0.501 4.621 4.120 -0.000 0.000 0.311 147 V C -0.145 176.070 176.094 0.201 0.000 1.120 147 V CA -0.817 61.617 62.300 0.223 0.000 0.980 147 V CB 2.418 34.339 31.823 0.162 0.000 1.033 147 V HN 0.549 nan 8.190 nan 0.000 0.429 148 D N 1.481 121.978 120.400 0.162 0.000 2.249 148 D HA 0.127 4.767 4.640 -0.000 0.000 0.205 148 D C 0.917 177.292 176.300 0.126 0.000 0.962 148 D CA 1.681 55.756 54.000 0.126 0.000 0.860 148 D CB 0.561 41.410 40.800 0.081 0.000 0.955 148 D HN 0.910 nan 8.370 nan 0.000 0.505 149 S N -1.395 114.403 115.700 0.164 0.000 2.579 149 S HA 0.448 4.918 4.470 -0.000 0.000 0.272 149 S C -0.494 174.204 174.600 0.163 0.000 1.141 149 S CA -0.885 57.417 58.200 0.170 0.000 0.843 149 S CB 2.087 65.399 63.200 0.186 0.000 1.122 149 S HN -0.176 nan 8.310 nan 0.000 0.468 150 T N 4.294 118.901 114.554 0.088 0.000 2.814 150 T HA 0.456 4.806 4.350 -0.000 0.000 0.297 150 T C -2.103 172.452 174.700 -0.241 0.000 0.956 150 T CA -0.580 61.509 62.100 -0.018 0.000 1.123 150 T CB 0.350 69.245 68.868 0.045 0.000 0.902 150 T HN 0.555 nan 8.240 nan 0.000 0.528 151 P HA 0.353 nan 4.420 nan 0.000 0.276 151 P C -2.736 174.283 177.300 -0.469 0.000 1.261 151 P CA -1.818 60.612 63.100 -1.118 0.000 0.800 151 P CB -0.331 30.616 31.700 -1.255 0.000 1.066 152 P HA 0.210 nan 4.420 nan 0.000 0.270 152 P C -2.306 174.941 177.300 -0.088 0.000 1.223 152 P CA -0.890 62.128 63.100 -0.136 0.000 0.785 152 P CB -1.333 30.320 31.700 -0.079 0.000 0.923 153 P HA 0.083 nan 4.420 nan 0.000 0.266 153 P C 0.902 178.187 177.300 -0.025 0.000 1.195 153 P CA 1.119 64.207 63.100 -0.020 0.000 0.768 153 P CB 0.087 31.778 31.700 -0.015 0.000 0.838 154 G N 1.167 109.956 108.800 -0.018 0.000 2.194 154 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.236 154 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.236 154 G C 0.353 175.234 174.900 -0.031 0.000 0.987 154 G CA 0.009 45.096 45.100 -0.022 0.000 0.635 154 G HN 0.616 nan 8.290 nan 0.000 0.520 155 T N 2.208 116.736 114.554 -0.043 0.000 2.930 155 T HA 0.528 4.878 4.350 -0.000 0.000 0.306 155 T C 0.697 175.385 174.700 -0.020 0.000 1.045 155 T CA 0.306 62.359 62.100 -0.078 0.000 1.134 155 T CB 0.888 69.643 68.868 -0.189 0.000 0.961 155 T HN 0.466 nan 8.240 nan 0.000 0.545 156 R N 1.021 121.492 120.500 -0.048 0.000 2.912 156 R HA 0.743 5.083 4.340 -0.000 0.000 0.262 156 R C -1.480 174.795 176.300 -0.041 0.000 1.057 156 R CA -0.963 55.124 56.100 -0.022 0.000 0.981 156 R CB 1.957 32.239 30.300 -0.029 0.000 1.201 156 R HN 0.341 nan 8.270 nan 0.000 0.484 157 V N 1.694 121.606 119.914 -0.003 0.000 2.482 157 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 157 V C -0.358 175.765 176.094 0.048 0.000 1.026 157 V CA -0.790 61.521 62.300 0.018 0.000 0.856 157 V CB 1.673 33.557 31.823 0.102 0.000 1.001 157 V HN 0.607 nan 8.190 nan 0.000 0.424 158 R N 3.199 123.725 120.500 0.044 0.000 2.532 158 R HA 0.859 5.199 4.340 -0.000 0.000 0.295 158 R C -0.550 175.802 176.300 0.087 0.000 0.968 158 R CA -0.327 55.803 56.100 0.050 0.000 0.916 158 R CB 1.816 32.125 30.300 0.015 0.000 1.124 158 R HN 0.823 nan 8.270 nan 0.000 0.463 159 A N 4.904 127.771 122.820 0.078 0.000 2.355 159 A HA 0.636 4.956 4.320 -0.000 0.000 0.317 159 A C -1.039 176.537 177.584 -0.013 0.000 1.094 159 A CA -0.767 51.276 52.037 0.009 0.000 0.764 159 A CB 1.476 20.411 19.000 -0.107 0.000 1.230 159 A HN 0.802 nan 8.150 nan 0.000 0.448 160 M N 2.433 122.005 119.600 -0.047 0.000 2.421 160 M HA 0.675 5.155 4.480 -0.000 0.000 0.287 160 M C -1.181 175.058 176.300 -0.101 0.000 1.183 160 M CA -0.487 54.782 55.300 -0.051 0.000 0.916 160 M CB 2.022 34.599 32.600 -0.039 0.000 1.701 160 M HN 0.945 nan 8.290 nan 0.000 0.470 161 A N 4.821 127.572 122.820 -0.114 0.000 2.312 161 A HA 0.868 5.188 4.320 -0.000 0.000 0.326 161 A C -0.842 176.615 177.584 -0.212 0.000 1.172 161 A CA -0.771 51.160 52.037 -0.178 0.000 0.821 161 A CB 0.613 19.507 19.000 -0.177 0.000 1.166 161 A HN 0.919 nan 8.150 nan 0.000 0.493 162 I N -1.994 118.441 120.570 -0.226 0.000 2.934 162 I HA 0.653 4.823 4.170 -0.000 0.000 0.306 162 I C -1.268 174.697 176.117 -0.254 0.000 1.110 162 I CA -1.153 60.020 61.300 -0.211 0.000 1.019 162 I CB 1.519 39.467 38.000 -0.088 0.000 1.227 162 I HN 0.542 nan 8.210 nan 0.000 0.434 163 Y N 2.258 122.546 120.300 -0.020 0.000 2.425 163 Y HA 0.175 4.725 4.550 -0.000 0.000 0.331 163 Y C 1.478 177.381 175.900 0.004 0.000 1.157 163 Y CA -0.005 58.093 58.100 -0.003 0.000 1.372 163 Y CB 0.929 39.417 38.460 0.047 0.000 1.253 163 Y HN 0.637 nan 8.280 nan 0.000 0.536 164 K N 1.574 122.072 120.400 0.165 0.000 2.167 164 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 164 K C -0.201 176.456 176.600 0.094 0.000 1.052 164 K CA 0.714 57.050 56.287 0.081 0.000 0.956 164 K CB 0.164 32.690 32.500 0.043 0.000 0.735 164 K HN 0.738 nan 8.250 nan 0.000 0.451 165 Q N 0.879 120.764 119.800 0.141 0.000 2.304 165 Q HA 0.011 4.351 4.340 -0.000 0.000 0.260 165 Q C 1.035 177.071 176.000 0.059 0.000 0.965 165 Q CA -0.107 55.754 55.803 0.096 0.000 0.898 165 Q CB 1.600 30.420 28.738 0.137 0.000 1.196 165 Q HN 0.296 nan 8.270 nan 0.000 0.402 166 S N 2.146 117.851 115.700 0.009 0.000 2.387 166 S HA -0.280 4.190 4.470 -0.000 0.000 0.230 166 S C 1.608 176.175 174.600 -0.055 0.000 1.035 166 S CA 1.505 59.700 58.200 -0.010 0.000 1.014 166 S CB -0.182 63.007 63.200 -0.018 0.000 0.836 166 S HN 0.792 nan 8.310 nan 0.000 0.466 167 Q N 0.786 120.496 119.800 -0.150 0.000 2.437 167 Q HA -0.117 4.223 4.340 -0.000 0.000 0.210 167 Q C 0.804 176.576 176.000 -0.379 0.000 0.972 167 Q CA 1.302 56.940 55.803 -0.275 0.000 0.903 167 Q CB -0.643 27.868 28.738 -0.378 0.000 0.967 167 Q HN 0.765 nan 8.270 nan 0.000 0.486 168 H N -0.557 118.499 119.070 -0.024 0.000 2.755 168 H HA 0.325 4.881 4.556 0.000 0.000 0.273 168 H C 1.531 176.907 175.328 0.080 0.000 1.055 168 H CA -0.043 55.975 56.048 -0.050 0.000 1.191 168 H CB 0.353 29.980 29.762 -0.224 0.000 1.536 168 H HN 0.220 nan 8.280 nan 0.000 0.529 169 M N 0.596 120.291 119.600 0.159 0.000 2.296 169 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 169 M C 2.063 178.439 176.300 0.127 0.000 1.064 169 M CA 1.765 57.158 55.300 0.156 0.000 1.109 169 M CB -0.264 32.384 32.600 0.080 0.000 1.396 169 M HN 0.142 nan 8.290 nan 0.000 0.430 170 T N -2.476 112.138 114.554 0.100 0.000 3.113 170 T HA 0.008 4.358 4.350 -0.000 0.000 0.256 170 T C 0.536 175.301 174.700 0.108 0.000 1.131 170 T CA 0.028 62.177 62.100 0.081 0.000 1.074 170 T CB -0.222 68.679 68.868 0.055 0.000 0.944 170 T HN 0.406 nan 8.240 nan 0.000 0.516 171 E N 1.506 121.806 120.200 0.167 0.000 2.289 171 E HA 0.342 4.692 4.350 -0.000 0.000 0.278 171 E C -0.702 176.015 176.600 0.196 0.000 1.032 171 E CA -0.634 55.876 56.400 0.184 0.000 0.854 171 E CB 1.053 30.868 29.700 0.192 0.000 1.046 171 E HN 0.080 nan 8.360 nan 0.000 0.409 172 V N 5.105 125.075 119.914 0.093 0.000 2.529 172 V HA -0.032 4.088 4.120 -0.000 0.000 0.292 172 V C 0.164 176.238 176.094 -0.032 0.000 1.028 172 V CA -0.191 62.093 62.300 -0.027 0.000 1.074 172 V CB 1.055 32.819 31.823 -0.098 0.000 0.958 172 V HN 0.491 nan 8.190 nan 0.000 0.481 173 V N 7.911 127.706 119.914 -0.199 0.000 2.470 173 V HA 0.387 4.507 4.120 -0.000 0.000 0.276 173 V C 0.479 176.479 176.094 -0.156 0.000 1.040 173 V CA -0.004 62.123 62.300 -0.289 0.000 1.008 173 V CB 0.283 31.811 31.823 -0.491 0.000 0.990 173 V HN 1.068 nan 8.190 nan 0.000 0.477 174 R N 3.978 124.472 120.500 -0.010 0.000 2.781 174 R HA 0.683 5.023 4.340 -0.000 0.000 0.269 174 R C -0.763 175.615 176.300 0.131 0.000 1.025 174 R CA -1.222 54.940 56.100 0.102 0.000 0.914 174 R CB 1.693 32.076 30.300 0.140 0.000 1.236 174 R HN 0.420 nan 8.270 nan 0.000 0.465 175 R N 0.315 120.910 120.500 0.159 0.000 2.641 175 R HA 0.170 4.510 4.340 -0.000 0.000 0.269 175 R C 0.454 176.848 176.300 0.156 0.000 1.074 175 R CA -0.131 56.059 56.100 0.149 0.000 1.133 175 R CB 0.340 30.723 30.300 0.138 0.000 1.029 175 R HN 0.797 nan 8.270 nan 0.000 0.488 176 C N 1.119 120.533 119.300 0.190 0.000 2.705 176 C HA 0.227 4.687 4.460 -0.000 0.000 0.365 176 C C -1.194 173.878 174.990 0.137 0.000 1.353 176 C CA -1.512 57.609 59.018 0.172 0.000 2.339 176 C CB 0.312 28.183 27.740 0.217 0.000 2.576 176 C HN 0.606 nan 8.230 nan 0.000 0.716 177 P HA -0.104 nan 4.420 nan 0.000 0.220 177 P C 1.298 178.644 177.300 0.077 0.000 1.148 177 P CA 1.937 65.084 63.100 0.079 0.000 0.803 177 P CB -0.282 31.458 31.700 0.067 0.000 0.782 178 H N -1.108 117.954 119.070 -0.014 0.000 2.317 178 H HA -0.066 4.490 4.556 -0.000 0.000 0.304 178 H C 1.854 177.128 175.328 -0.090 0.000 1.067 178 H CA 1.848 57.841 56.048 -0.091 0.000 1.352 178 H CB -0.784 28.860 29.762 -0.197 0.000 1.398 178 H HN 0.160 nan 8.280 nan 0.000 0.510 179 H N -0.290 118.692 119.070 -0.147 0.000 2.423 179 H HA -0.053 4.503 4.556 -0.000 0.000 0.297 179 H C 2.038 177.279 175.328 -0.145 0.000 1.075 179 H CA 1.214 57.128 56.048 -0.223 0.000 1.342 179 H CB 0.134 29.882 29.762 -0.023 0.000 1.395 179 H HN 0.746 nan 8.280 nan 0.000 0.530 180 E N 1.267 121.491 120.200 0.039 0.000 2.338 180 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 180 E C 1.225 177.808 176.600 -0.029 0.000 1.007 180 E CA 0.840 57.253 56.400 0.021 0.000 0.849 180 E CB 0.072 29.800 29.700 0.048 0.000 0.774 180 E HN 0.426 nan 8.360 nan 0.000 0.506 181 R N -0.395 120.059 120.500 -0.076 0.000 2.468 181 R HA 0.268 4.608 4.340 -0.000 0.000 0.280 181 R C 0.947 177.180 176.300 -0.112 0.000 0.963 181 R CA -0.146 55.909 56.100 -0.076 0.000 1.083 181 R CB 0.236 30.507 30.300 -0.048 0.000 1.200 181 R HN 0.189 nan 8.270 nan 0.000 0.541 182 C N 0.389 119.594 119.300 -0.159 0.000 2.481 182 C HA 0.052 4.512 4.460 -0.000 0.000 0.275 182 C C 0.883 175.838 174.990 -0.059 0.000 1.419 182 C CA 0.469 59.399 59.018 -0.146 0.000 1.773 182 C CB -0.491 27.152 27.740 -0.160 0.000 1.862 182 C HN 0.574 nan 8.230 nan 0.000 0.530 183 S N 1.216 116.885 115.700 -0.051 0.000 3.783 183 S HA -0.159 4.311 4.470 -0.000 0.000 0.360 183 S C 0.021 174.603 174.600 -0.031 0.000 1.006 183 S CA 0.953 59.130 58.200 -0.038 0.000 1.115 183 S CB -1.258 61.925 63.200 -0.028 0.000 0.893 183 S HN 0.927 nan 8.310 nan 0.000 0.475 184 D N -0.129 120.251 120.400 -0.032 0.000 2.463 184 D HA 0.230 4.870 4.640 -0.000 0.000 0.224 184 D C 0.531 176.804 176.300 -0.045 0.000 1.174 184 D CA 0.177 54.162 54.000 -0.025 0.000 0.829 184 D CB -0.298 40.498 40.800 -0.006 0.000 0.993 184 D HN 0.493 nan 8.370 nan 0.000 0.497 185 S N 0.544 116.207 115.700 -0.062 0.000 2.563 185 S HA 0.065 4.535 4.470 -0.000 0.000 0.284 185 S C 0.653 175.205 174.600 -0.080 0.000 1.331 185 S CA -0.232 57.913 58.200 -0.091 0.000 1.047 185 S CB 1.029 64.167 63.200 -0.103 0.000 0.859 185 S HN 0.276 nan 8.310 nan 0.000 0.514 186 D N -0.443 119.898 120.400 -0.099 0.000 2.340 186 D HA 0.251 4.891 4.640 -0.000 0.000 0.217 186 D C 1.339 177.594 176.300 -0.076 0.000 1.081 186 D CA 0.238 54.194 54.000 -0.073 0.000 0.842 186 D CB -0.589 40.175 40.800 -0.061 0.000 0.934 186 D HN 0.992 nan 8.370 nan 0.000 0.511 187 G N 0.130 108.872 108.800 -0.097 0.000 2.241 187 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 187 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 187 G C 0.726 175.561 174.900 -0.108 0.000 0.998 187 G CA 0.450 45.498 45.100 -0.087 0.000 0.621 187 G HN 0.421 nan 8.290 nan 0.000 0.519 188 L N 0.127 121.259 121.223 -0.151 0.000 2.519 188 L HA 0.629 4.969 4.340 -0.000 0.000 0.194 188 L C 1.934 178.504 176.870 -0.499 0.000 1.072 188 L CA 0.710 55.443 54.840 -0.177 0.000 0.845 188 L CB -0.000 42.048 42.059 -0.017 0.000 1.138 188 L HN 0.393 nan 8.230 nan 0.000 0.487 189 A N 1.493 123.851 122.820 -0.769 0.000 2.450 189 A HA 0.368 4.688 4.320 -0.000 0.000 0.255 189 A C -2.319 174.829 177.584 -0.727 0.000 1.096 189 A CA -0.995 50.241 52.037 -1.334 0.000 0.778 189 A CB -0.541 17.889 19.000 -0.950 0.000 1.031 189 A HN 0.001 nan 8.150 nan 0.000 0.494 190 P HA 0.099 nan 4.420 nan 0.000 0.269 190 P C -1.847 175.279 177.300 -0.290 0.000 1.209 190 P CA -1.104 61.725 63.100 -0.452 0.000 0.776 190 P CB 0.214 31.604 31.700 -0.516 0.000 0.876 191 P HA -0.141 nan 4.420 nan 0.000 0.225 191 P C 0.833 178.122 177.300 -0.019 0.000 1.148 191 P CA 1.409 64.458 63.100 -0.085 0.000 0.779 191 P CB 0.176 31.838 31.700 -0.064 0.000 0.780 192 Q N -1.425 118.377 119.800 0.002 0.000 2.311 192 Q HA -0.019 4.321 4.340 -0.000 0.000 0.203 192 Q C 0.924 177.007 176.000 0.139 0.000 0.954 192 Q CA 0.521 56.373 55.803 0.081 0.000 0.885 192 Q CB -0.596 28.195 28.738 0.088 0.000 0.963 192 Q HN 0.551 nan 8.270 nan 0.000 0.471 193 H N 0.241 119.237 119.070 -0.124 0.000 2.767 193 H HA -0.002 4.554 4.556 0.000 0.000 0.316 193 H C 0.734 176.107 175.328 0.075 0.000 1.059 193 H CA -0.549 55.491 56.048 -0.013 0.000 1.461 193 H CB 1.337 31.088 29.762 -0.019 0.000 1.475 193 H HN 0.107 nan 8.280 nan 0.000 0.531 194 L N 4.970 126.313 121.223 0.201 0.000 2.027 194 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 194 L C 0.516 177.477 176.870 0.152 0.000 1.074 194 L CA 1.646 56.577 54.840 0.151 0.000 0.745 194 L CB 0.098 42.235 42.059 0.130 0.000 0.898 194 L HN 0.488 nan 8.230 nan 0.000 0.433 195 I N 0.787 121.457 120.570 0.168 0.000 2.331 195 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 195 I C -0.001 176.236 176.117 0.200 0.000 0.998 195 I CA -0.310 61.036 61.300 0.077 0.000 1.267 195 I CB 0.910 38.942 38.000 0.053 0.000 1.386 195 I HN 0.086 nan 8.210 nan 0.000 0.476 196 R N 4.437 125.004 120.500 0.112 0.000 2.778 196 R HA 0.717 5.057 4.340 -0.000 0.000 0.277 196 R C -1.188 175.215 176.300 0.171 0.000 0.977 196 R CA -0.990 55.261 56.100 0.251 0.000 0.950 196 R CB 2.634 33.020 30.300 0.143 0.000 1.165 196 R HN 0.306 nan 8.270 nan 0.000 0.474 197 V N 1.675 121.685 119.914 0.160 0.000 2.394 197 V HA 0.167 4.287 4.120 -0.000 0.000 0.282 197 V C 0.048 176.148 176.094 0.010 0.000 1.031 197 V CA -0.487 61.800 62.300 -0.021 0.000 0.881 197 V CB 1.384 33.126 31.823 -0.136 0.000 0.982 197 V HN 0.709 nan 8.190 nan 0.000 0.451 198 E N 3.513 123.697 120.200 -0.026 0.000 2.249 198 E HA 0.505 4.855 4.350 -0.000 0.000 0.280 198 E C 0.898 177.503 176.600 0.008 0.000 1.016 198 E CA 0.307 56.711 56.400 0.007 0.000 0.830 198 E CB 1.133 30.843 29.700 0.017 0.000 1.081 198 E HN 1.001 nan 8.360 nan 0.000 0.395 199 G N 4.067 112.872 108.800 0.007 0.000 2.273 199 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 199 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 199 G C -0.328 174.561 174.900 -0.018 0.000 1.047 199 G CA 0.509 45.611 45.100 0.003 0.000 0.869 199 G HN 0.540 nan 8.290 nan 0.000 0.502 200 N N -0.365 118.318 118.700 -0.028 0.000 2.549 200 N HA 0.362 5.102 4.740 -0.000 0.000 0.281 200 N C 1.252 176.747 175.510 -0.025 0.000 1.084 200 N CA -0.748 52.274 53.050 -0.048 0.000 0.862 200 N CB 1.067 39.501 38.487 -0.089 0.000 1.333 200 N HN 0.034 nan 8.380 nan 0.000 0.523 201 L N 2.218 123.427 121.223 -0.023 0.000 2.465 201 L HA 0.084 4.424 4.340 -0.000 0.000 0.224 201 L C 1.728 178.592 176.870 -0.011 0.000 1.145 201 L CA 0.692 55.526 54.840 -0.010 0.000 0.834 201 L CB 0.067 42.117 42.059 -0.015 0.000 0.944 201 L HN 0.329 nan 8.230 nan 0.000 0.451 202 R N 0.190 120.673 120.500 -0.028 0.000 2.334 202 R HA 0.243 4.583 4.340 -0.000 0.000 0.220 202 R C 0.720 176.995 176.300 -0.042 0.000 0.917 202 R CA -0.129 55.951 56.100 -0.033 0.000 1.073 202 R CB 0.196 30.469 30.300 -0.046 0.000 1.056 202 R HN 0.143 nan 8.270 nan 0.000 0.506 203 A N 1.974 124.768 122.820 -0.042 0.000 2.477 203 A HA 0.067 4.387 4.320 -0.000 0.000 0.246 203 A C -0.205 177.332 177.584 -0.078 0.000 1.078 203 A CA 0.288 52.267 52.037 -0.097 0.000 0.770 203 A CB 0.259 19.201 19.000 -0.097 0.000 1.011 203 A HN 0.216 nan 8.150 nan 0.000 0.494 204 E N 0.399 120.497 120.200 -0.170 0.000 2.238 204 E HA 0.469 4.819 4.350 -0.000 0.000 0.267 204 E C -1.842 174.624 176.600 -0.224 0.000 0.887 204 E CA -0.343 56.010 56.400 -0.079 0.000 0.769 204 E CB 1.800 31.479 29.700 -0.034 0.000 1.187 204 E HN 0.638 nan 8.360 nan 0.000 0.416 205 Y N 1.504 121.797 120.300 -0.012 0.000 2.335 205 Y HA 0.362 4.912 4.550 -0.000 0.000 0.338 205 Y C -0.444 175.496 175.900 0.067 0.000 0.977 205 Y CA -0.891 57.212 58.100 0.005 0.000 1.114 205 Y CB 1.175 39.507 38.460 -0.214 0.000 1.182 205 Y HN 0.348 nan 8.280 nan 0.000 0.463 206 L N 4.463 125.859 121.223 0.287 0.000 2.322 206 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 206 L C -1.089 175.977 176.870 0.328 0.000 1.014 206 L CA -0.462 54.515 54.840 0.229 0.000 0.815 206 L CB 1.092 43.229 42.059 0.131 0.000 1.247 206 L HN 0.500 nan 8.230 nan 0.000 0.421 207 D N 4.010 124.572 120.400 0.271 0.000 2.412 207 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 207 D C -0.716 175.697 176.300 0.187 0.000 1.093 207 D CA -0.112 54.069 54.000 0.302 0.000 0.850 207 D CB 1.250 42.226 40.800 0.293 0.000 1.046 207 D HN 0.529 nan 8.370 nan 0.000 0.507 208 D N 1.885 122.367 120.400 0.137 0.000 2.450 208 D HA -0.054 4.586 4.640 -0.000 0.000 0.247 208 D C 1.538 177.802 176.300 -0.059 0.000 1.162 208 D CA -0.108 53.906 54.000 0.024 0.000 0.879 208 D CB 1.037 41.824 40.800 -0.022 0.000 1.163 208 D HN 0.413 nan 8.370 nan 0.000 0.472 209 R N 3.555 124.012 120.500 -0.071 0.000 2.189 209 R HA -0.103 4.237 4.340 -0.000 0.000 0.223 209 R C 0.552 176.649 176.300 -0.338 0.000 1.092 209 R CA 0.738 56.771 56.100 -0.112 0.000 0.989 209 R CB -0.008 30.267 30.300 -0.041 0.000 0.876 209 R HN 0.317 nan 8.270 nan 0.000 0.457 210 N N 0.705 119.198 118.700 -0.346 0.000 2.428 210 N HA -0.069 4.671 4.740 -0.000 0.000 0.181 210 N C 1.695 176.829 175.510 -0.627 0.000 1.028 210 N CA 2.012 54.809 53.050 -0.421 0.000 0.877 210 N CB -0.055 38.306 38.487 -0.210 0.000 1.064 210 N HN 0.442 nan 8.380 nan 0.000 0.434 211 T N -2.331 111.966 114.554 -0.427 0.000 3.065 211 T HA 0.128 4.478 4.350 -0.000 0.000 0.252 211 T C 0.441 175.049 174.700 -0.154 0.000 1.099 211 T CA -0.080 61.861 62.100 -0.265 0.000 1.063 211 T CB -0.278 68.527 68.868 -0.104 0.000 0.948 211 T HN 0.097 nan 8.240 nan 0.000 0.506 212 F N 0.458 120.416 119.950 0.012 0.000 2.935 212 F HA -0.202 4.325 4.527 -0.000 0.000 0.317 212 F C 0.722 176.495 175.800 -0.044 0.000 0.699 212 F CA 0.016 58.028 58.000 0.019 0.000 1.127 212 F CB -2.280 36.727 39.000 0.011 0.000 1.491 212 F HN 0.262 nan 8.300 nan 0.000 0.337 213 R N 0.064 120.589 120.500 0.043 0.000 2.679 213 R HA 0.421 4.761 4.340 -0.000 0.000 0.269 213 R C 0.137 176.433 176.300 -0.006 0.000 1.076 213 R CA -0.295 55.755 56.100 -0.085 0.000 1.160 213 R CB 0.403 30.662 30.300 -0.067 0.000 1.054 213 R HN 0.385 nan 8.270 nan 0.000 0.507 214 H N -0.438 118.556 119.070 -0.126 0.000 2.472 214 H HA 0.350 4.906 4.556 0.000 0.000 0.335 214 H C -0.159 175.084 175.328 -0.141 0.000 1.136 214 H CA -0.714 55.158 56.048 -0.293 0.000 1.264 214 H CB 1.672 30.936 29.762 -0.831 0.000 1.486 214 H HN 0.655 nan 8.280 nan 0.000 0.517 215 S N 1.293 117.072 115.700 0.131 0.000 2.625 215 S HA 0.513 4.983 4.470 -0.000 0.000 0.271 215 S C -1.381 173.299 174.600 0.134 0.000 1.161 215 S CA -0.934 57.330 58.200 0.106 0.000 0.820 215 S CB 1.869 65.101 63.200 0.053 0.000 1.137 215 S HN 0.439 nan 8.310 nan 0.000 0.470 216 V N 0.842 120.766 119.914 0.016 0.000 2.638 216 V HA 0.883 5.003 4.120 -0.000 0.000 0.306 216 V C -1.166 174.855 176.094 -0.122 0.000 1.052 216 V CA -0.504 61.663 62.300 -0.222 0.000 0.885 216 V CB 1.491 33.078 31.823 -0.393 0.000 0.999 216 V HN 1.163 nan 8.190 nan 0.000 0.424 217 V N 7.420 127.231 119.914 -0.172 0.000 2.789 217 V HA 0.885 5.005 4.120 -0.000 0.000 0.311 217 V C -0.823 175.211 176.094 -0.101 0.000 1.073 217 V CA 0.170 62.422 62.300 -0.080 0.000 0.921 217 V CB 2.236 34.030 31.823 -0.047 0.000 1.009 217 V HN 1.286 nan 8.190 nan 0.000 0.426 218 V N 3.712 123.588 119.914 -0.063 0.000 3.040 218 V HA 0.808 4.928 4.120 -0.000 0.000 0.312 218 V C -2.906 173.160 176.094 -0.046 0.000 1.115 218 V CA -2.807 59.449 62.300 -0.074 0.000 0.998 218 V CB 1.841 33.602 31.823 -0.104 0.000 1.042 218 V HN 0.731 nan 8.190 nan 0.000 0.433 219 P HA 0.193 nan 4.420 nan 0.000 0.271 219 P C -1.183 176.100 177.300 -0.028 0.000 1.216 219 P CA 0.171 63.251 63.100 -0.033 0.000 0.771 219 P CB 0.022 31.691 31.700 -0.052 0.000 0.864 220 Y N 3.145 123.385 120.300 -0.099 0.000 2.465 220 Y HA 0.091 4.641 4.550 0.000 0.000 0.331 220 Y C 0.156 175.995 175.900 -0.103 0.000 1.102 220 Y CA 0.289 58.327 58.100 -0.104 0.000 1.358 220 Y CB 0.341 38.728 38.460 -0.121 0.000 1.213 220 Y HN 0.383 nan 8.280 nan 0.000 0.525 221 E N 8.510 128.196 120.200 -0.856 0.000 2.158 221 E HA 0.325 4.675 4.350 -0.000 0.000 0.271 221 E C -2.640 173.369 176.600 -0.984 0.000 0.911 221 E CA -2.437 53.556 56.400 -0.679 0.000 0.767 221 E CB 1.213 30.677 29.700 -0.392 0.000 1.120 221 E HN 0.479 nan 8.360 nan 0.000 0.405 222 P HA 0.044 nan 4.420 nan 0.000 0.268 222 P C -2.460 174.684 177.300 -0.261 0.000 1.208 222 P CA -1.061 61.863 63.100 -0.294 0.000 0.777 222 P CB -0.265 31.399 31.700 -0.061 0.000 0.875 223 P HA 0.008 nan 4.420 nan 0.000 0.266 223 P C -0.172 177.047 177.300 -0.134 0.000 1.195 223 P CA 0.355 63.347 63.100 -0.181 0.000 0.768 223 P CB 0.293 31.900 31.700 -0.156 0.000 0.838 224 E N 0.547 120.669 120.200 -0.131 0.000 2.397 224 E HA 0.166 4.516 4.350 -0.000 0.000 0.254 224 E C -0.221 176.337 176.600 -0.069 0.000 1.231 224 E CA -0.978 55.365 56.400 -0.095 0.000 0.954 224 E CB 0.151 29.797 29.700 -0.090 0.000 1.024 224 E HN 0.094 nan 8.360 nan 0.000 0.481 225 V N 1.674 121.558 119.914 -0.051 0.000 2.644 225 V HA 0.045 4.165 4.120 -0.000 0.000 0.305 225 V C 1.460 177.536 176.094 -0.031 0.000 1.053 225 V CA 1.819 64.099 62.300 -0.035 0.000 1.186 225 V CB -0.130 31.677 31.823 -0.027 0.000 0.895 225 V HN 1.020 nan 8.190 nan 0.000 0.490 226 G N 3.645 112.433 108.800 -0.020 0.000 2.168 226 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.263 226 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.263 226 G C 0.330 175.219 174.900 -0.018 0.000 0.977 226 G CA 0.452 45.545 45.100 -0.012 0.000 0.659 226 G HN 1.109 nan 8.290 nan 0.000 0.533 227 S N -0.816 114.861 115.700 -0.039 0.000 2.537 227 S HA 0.631 5.101 4.470 -0.000 0.000 0.301 227 S C 0.500 175.055 174.600 -0.075 0.000 1.092 227 S CA -0.082 58.079 58.200 -0.065 0.000 1.048 227 S CB 1.432 64.570 63.200 -0.104 0.000 1.053 227 S HN 0.097 nan 8.310 nan 0.000 0.501 228 D N 1.136 121.475 120.400 -0.101 0.000 2.407 228 D HA 0.212 4.852 4.640 -0.000 0.000 0.208 228 D C 0.512 176.558 176.300 -0.424 0.000 1.083 228 D CA 0.387 54.330 54.000 -0.096 0.000 0.844 228 D CB 0.257 41.144 40.800 0.145 0.000 0.967 228 D HN 0.628 nan 8.370 nan 0.000 0.506 229 C N -1.914 117.012 119.300 -0.622 0.000 3.323 229 C HA 0.783 5.243 4.460 -0.000 0.000 0.324 229 C C -0.170 174.505 174.990 -0.526 0.000 1.428 229 C CA -0.784 57.704 59.018 -0.884 0.000 1.368 229 C CB 1.547 28.157 27.740 -1.882 0.000 1.731 229 C HN 0.026 nan 8.230 nan 0.000 0.455 230 T N 0.540 114.815 114.554 -0.464 0.000 2.855 230 T HA 0.750 5.100 4.350 -0.000 0.000 0.281 230 T C -0.538 173.954 174.700 -0.347 0.000 1.007 230 T CA 0.147 62.031 62.100 -0.360 0.000 1.009 230 T CB 1.157 69.809 68.868 -0.361 0.000 0.983 230 T HN 0.954 nan 8.240 nan 0.000 0.455 231 T N 5.037 119.387 114.554 -0.339 0.000 2.824 231 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 231 T C -0.387 174.032 174.700 -0.468 0.000 0.993 231 T CA -0.477 61.405 62.100 -0.364 0.000 0.967 231 T CB 0.713 69.381 68.868 -0.334 0.000 0.960 231 T HN 0.544 nan 8.240 nan 0.000 0.441 232 I N 2.515 122.823 120.570 -0.438 0.000 2.412 232 I HA 0.338 4.508 4.170 -0.000 0.000 0.296 232 I C -0.181 175.582 176.117 -0.591 0.000 0.987 232 I CA -0.893 60.072 61.300 -0.558 0.000 1.180 232 I CB 1.371 39.032 38.000 -0.565 0.000 1.340 232 I HN 0.662 nan 8.210 nan 0.000 0.455 233 H N 5.376 124.238 119.070 -0.347 0.000 2.597 233 H HA 0.363 4.919 4.556 -0.000 0.000 0.303 233 H C -1.245 173.902 175.328 -0.300 0.000 1.057 233 H CA -0.410 55.503 56.048 -0.226 0.000 1.261 233 H CB 0.662 30.346 29.762 -0.129 0.000 1.397 233 H HN 0.363 nan 8.280 nan 0.000 0.461 234 Y N 1.593 121.923 120.300 0.049 0.000 2.419 234 Y HA 0.260 4.810 4.550 -0.000 0.000 0.328 234 Y C 0.317 176.083 175.900 -0.223 0.000 1.162 234 Y CA -0.678 57.336 58.100 -0.144 0.000 1.174 234 Y CB 1.212 39.532 38.460 -0.234 0.000 1.228 234 Y HN 0.619 nan 8.280 nan 0.000 0.473 235 N N 1.259 119.849 118.700 -0.183 0.000 2.269 235 N HA 0.527 5.267 4.740 -0.000 0.000 0.304 235 N C -1.929 173.315 175.510 -0.444 0.000 1.072 235 N CA -0.705 52.231 53.050 -0.190 0.000 0.802 235 N CB 1.568 40.021 38.487 -0.056 0.000 1.348 235 N HN 0.294 nan 8.380 nan 0.000 0.484 236 F N 1.622 121.618 119.950 0.078 0.000 2.449 236 F HA 0.390 4.917 4.527 -0.000 0.000 0.342 236 F C 0.794 176.557 175.800 -0.062 0.000 1.127 236 F CA -0.822 57.194 58.000 0.026 0.000 0.975 236 F CB 1.408 40.425 39.000 0.028 0.000 1.146 236 F HN 0.310 nan 8.300 nan 0.000 0.444 237 M N 2.386 122.018 119.600 0.052 0.000 2.404 237 M HA 0.235 4.715 4.480 -0.000 0.000 0.271 237 M C -0.691 175.443 176.300 -0.276 0.000 1.128 237 M CA 0.239 55.477 55.300 -0.103 0.000 0.982 237 M CB -0.218 32.348 32.600 -0.057 0.000 1.445 237 M HN 0.487 nan 8.290 nan 0.000 0.495 238 C N -0.458 118.717 119.300 -0.209 0.000 2.994 238 C HA 0.562 5.022 4.460 -0.000 0.000 0.305 238 C C -0.411 174.489 174.990 -0.150 0.000 1.251 238 C CA -0.937 57.933 59.018 -0.246 0.000 1.478 238 C CB 1.615 29.359 27.740 0.007 0.000 1.922 238 C HN 0.394 nan 8.230 nan 0.000 0.472 239 Y N 1.324 121.650 120.300 0.043 0.000 2.379 239 Y HA 0.112 4.662 4.550 -0.000 0.000 0.337 239 Y C 1.817 177.759 175.900 0.070 0.000 1.238 239 Y CA 0.538 58.682 58.100 0.074 0.000 1.405 239 Y CB 0.693 39.218 38.460 0.107 0.000 1.310 239 Y HN 0.753 nan 8.280 nan 0.000 0.569 240 S N 0.362 116.201 115.700 0.232 0.000 2.419 240 S HA -0.195 4.275 4.470 -0.000 0.000 0.235 240 S C 1.876 176.559 174.600 0.138 0.000 1.019 240 S CA 1.591 59.872 58.200 0.136 0.000 0.982 240 S CB -0.394 62.856 63.200 0.084 0.000 0.789 240 S HN 0.783 nan 8.310 nan 0.000 0.490 241 S N -0.369 115.427 115.700 0.160 0.000 2.593 241 S HA 0.099 4.569 4.470 -0.000 0.000 0.217 241 S C 0.656 175.329 174.600 0.121 0.000 0.966 241 S CA -0.348 57.912 58.200 0.101 0.000 0.914 241 S CB -0.800 62.424 63.200 0.040 0.000 0.776 241 S HN 0.387 nan 8.310 nan 0.000 0.523 242 C N 4.745 124.165 119.300 0.199 0.000 2.517 242 C HA 0.209 4.669 4.460 -0.000 0.000 0.403 242 C C 0.890 175.959 174.990 0.132 0.000 1.467 242 C CA -0.374 58.771 59.018 0.211 0.000 1.542 242 C CB -1.370 26.554 27.740 0.306 0.000 2.482 242 C HN 0.545 nan 8.230 nan 0.000 0.610 243 M N 3.338 122.995 119.600 0.095 0.000 2.238 243 M HA 0.238 4.718 4.480 -0.000 0.000 0.347 243 M C 1.427 177.767 176.300 0.066 0.000 1.173 243 M CA 0.833 56.168 55.300 0.057 0.000 1.147 243 M CB -0.487 32.132 32.600 0.032 0.000 1.547 243 M HN 1.066 nan 8.290 nan 0.000 0.455 244 G N 2.063 110.889 108.800 0.044 0.000 2.212 244 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.266 244 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.266 244 G C 0.488 175.429 174.900 0.069 0.000 0.978 244 G CA 0.510 45.637 45.100 0.046 0.000 0.632 244 G HN 1.035 nan 8.290 nan 0.000 0.537 245 G N -1.033 107.823 108.800 0.094 0.000 3.414 245 G HA2 0.550 4.510 3.960 -0.000 0.000 0.196 245 G HA3 0.550 4.510 3.960 -0.000 0.000 0.196 245 G C 1.331 176.317 174.900 0.143 0.000 1.486 245 G CA 0.416 45.595 45.100 0.131 0.000 0.811 245 G HN 0.225 nan 8.290 nan 0.000 0.704 246 M N -0.325 119.384 119.600 0.183 0.000 2.213 246 M HA 0.012 4.492 4.480 -0.000 0.000 0.263 246 M C 1.060 177.410 176.300 0.083 0.000 1.062 246 M CA 1.335 56.775 55.300 0.233 0.000 1.105 246 M CB -0.368 32.361 32.600 0.214 0.000 1.385 246 M HN 0.554 nan 8.290 nan 0.000 0.417 247 N N 0.596 119.333 118.700 0.062 0.000 2.740 247 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 247 N C -0.433 175.066 175.510 -0.017 0.000 1.062 247 N CA 0.650 53.703 53.050 0.004 0.000 0.704 247 N CB -0.413 38.039 38.487 -0.059 0.000 0.968 247 N HN 0.437 nan 8.380 nan 0.000 0.547 248 R N -3.352 117.161 120.500 0.023 0.000 3.922 248 R HA -0.237 4.103 4.340 -0.000 0.000 0.447 248 R C -0.512 175.791 176.300 0.006 0.000 1.035 248 R CA 1.480 57.591 56.100 0.018 0.000 1.289 248 R CB -1.259 29.045 30.300 0.006 0.000 1.906 248 R HN 0.430 nan 8.270 nan 0.000 0.540 249 R N 1.921 122.413 120.500 -0.013 0.000 2.389 249 R HA 0.212 4.552 4.340 -0.000 0.000 0.295 249 R C -2.157 174.209 176.300 0.109 0.000 1.075 249 R CA -1.598 54.494 56.100 -0.013 0.000 1.005 249 R CB 0.403 30.555 30.300 -0.247 0.000 0.987 249 R HN -0.098 nan 8.270 nan 0.000 0.452 250 P HA 0.087 nan 4.420 nan 0.000 0.271 250 P C -0.498 176.853 177.300 0.085 0.000 1.216 250 P CA -0.047 63.084 63.100 0.052 0.000 0.776 250 P CB 0.524 32.238 31.700 0.023 0.000 0.881 251 I N -0.514 120.035 120.570 -0.034 0.000 2.892 251 I HA 0.699 4.869 4.170 -0.000 0.000 0.306 251 I C -1.167 174.846 176.117 -0.174 0.000 1.078 251 I CA -1.550 59.678 61.300 -0.120 0.000 1.032 251 I CB 2.086 39.945 38.000 -0.234 0.000 1.229 251 I HN 0.066 nan 8.210 nan 0.000 0.435 252 L N 4.768 125.876 121.223 -0.191 0.000 2.346 252 L HA 0.624 4.964 4.340 -0.000 0.000 0.274 252 L C -1.033 175.643 176.870 -0.324 0.000 1.007 252 L CA -0.515 54.186 54.840 -0.232 0.000 0.818 252 L CB 1.661 43.639 42.059 -0.137 0.000 1.284 252 L HN 0.459 nan 8.230 nan 0.000 0.424 253 I N 5.899 126.144 120.570 -0.542 0.000 2.336 253 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 253 I C -0.117 175.731 176.117 -0.447 0.000 0.991 253 I CA -0.332 60.611 61.300 -0.595 0.000 1.227 253 I CB 1.164 38.526 38.000 -1.063 0.000 1.366 253 I HN 0.512 nan 8.210 nan 0.000 0.466 254 I N 6.517 126.959 120.570 -0.214 0.000 2.339 254 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 254 I C -0.240 175.882 176.117 0.009 0.000 0.994 254 I CA -0.528 60.732 61.300 -0.066 0.000 1.191 254 I CB 1.497 39.478 38.000 -0.031 0.000 1.343 254 I HN 0.218 nan 8.210 nan 0.000 0.458 255 I N 5.540 126.189 120.570 0.131 0.000 2.339 255 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 255 I C -0.013 176.254 176.117 0.250 0.000 0.994 255 I CA -0.241 61.194 61.300 0.225 0.000 1.191 255 I CB 1.374 39.605 38.000 0.385 0.000 1.343 255 I HN 0.490 nan 8.210 nan 0.000 0.458 256 T N 6.805 121.431 114.554 0.120 0.000 2.807 256 T HA 0.455 4.805 4.350 -0.000 0.000 0.279 256 T C -0.285 174.309 174.700 -0.177 0.000 0.993 256 T CA -0.511 61.595 62.100 0.011 0.000 0.970 256 T CB 2.060 70.935 68.868 0.012 0.000 0.950 256 T HN 0.282 nan 8.240 nan 0.000 0.441 257 L N 4.543 125.482 121.223 -0.473 0.000 2.281 257 L HA 0.443 4.783 4.340 -0.000 0.000 0.285 257 L C 0.118 176.827 176.870 -0.268 0.000 1.074 257 L CA 0.057 54.547 54.840 -0.584 0.000 0.817 257 L CB 0.079 41.469 42.059 -1.116 0.000 1.168 257 L HN 0.734 nan 8.230 nan 0.000 0.434 258 E N 2.054 122.147 120.200 -0.179 0.000 2.312 258 E HA 0.499 4.849 4.350 -0.000 0.000 0.267 258 E C -1.332 175.217 176.600 -0.085 0.000 0.894 258 E CA -1.036 55.308 56.400 -0.093 0.000 0.773 258 E CB 1.447 31.114 29.700 -0.055 0.000 1.241 258 E HN 0.571 nan 8.360 nan 0.000 0.432 259 D N 0.651 121.023 120.400 -0.047 0.000 2.414 259 D HA -0.034 4.606 4.640 -0.000 0.000 0.259 259 D C 1.043 177.324 176.300 -0.033 0.000 1.269 259 D CA -0.113 53.863 54.000 -0.040 0.000 1.028 259 D CB 0.467 41.260 40.800 -0.011 0.000 1.093 259 D HN 0.425 nan 8.370 nan 0.000 0.545 260 S N -1.313 114.372 115.700 -0.026 0.000 2.447 260 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 260 S C 1.599 176.190 174.600 -0.015 0.000 1.006 260 S CA 0.680 58.868 58.200 -0.021 0.000 0.957 260 S CB -0.520 62.669 63.200 -0.018 0.000 0.773 260 S HN 0.367 nan 8.310 nan 0.000 0.507 261 S N 0.397 116.090 115.700 -0.012 0.000 2.593 261 S HA 0.442 4.912 4.470 -0.000 0.000 0.217 261 S C 1.434 176.028 174.600 -0.011 0.000 0.966 261 S CA 0.391 58.585 58.200 -0.009 0.000 0.914 261 S CB 0.023 63.219 63.200 -0.006 0.000 0.776 261 S HN 1.040 nan 8.310 nan 0.000 0.523 262 G N 2.137 110.928 108.800 -0.014 0.000 2.157 262 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 262 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 262 G C -0.206 174.687 174.900 -0.012 0.000 0.979 262 G CA -0.462 44.629 45.100 -0.015 0.000 0.650 262 G HN 0.451 nan 8.290 nan 0.000 0.529 263 N N 0.166 118.862 118.700 -0.007 0.000 2.508 263 N HA 0.348 5.088 4.740 -0.000 0.000 0.264 263 N C 0.406 175.921 175.510 0.008 0.000 1.216 263 N CA -0.381 52.669 53.050 0.000 0.000 0.943 263 N CB 1.399 39.890 38.487 0.007 0.000 1.113 263 N HN 0.330 nan 8.380 nan 0.000 0.447 264 L N 2.089 123.324 121.223 0.020 0.000 2.513 264 L HA 0.011 4.351 4.340 -0.000 0.000 0.272 264 L C 0.732 177.672 176.870 0.117 0.000 1.187 264 L CA 0.631 55.503 54.840 0.054 0.000 0.895 264 L CB 0.063 42.150 42.059 0.046 0.000 1.147 264 L HN 0.552 nan 8.230 nan 0.000 0.483 265 L N 4.502 125.782 121.223 0.095 0.000 2.609 265 L HA 0.505 4.845 4.340 -0.000 0.000 0.230 265 L C 0.855 177.778 176.870 0.089 0.000 1.064 265 L CA 0.287 55.202 54.840 0.124 0.000 0.873 265 L CB 0.193 42.277 42.059 0.041 0.000 1.139 265 L HN 0.798 nan 8.230 nan 0.000 0.490 266 G N 0.072 108.904 108.800 0.054 0.000 2.579 266 G HA2 0.546 4.506 3.960 -0.000 0.000 0.292 266 G HA3 0.546 4.506 3.960 -0.000 0.000 0.292 266 G C -1.922 173.090 174.900 0.187 0.000 1.484 266 G CA -0.494 44.640 45.100 0.057 0.000 0.813 266 G HN -0.106 nan 8.290 nan 0.000 0.515 267 R N 0.524 121.269 120.500 0.408 0.000 2.604 267 R HA 0.577 4.917 4.340 -0.000 0.000 0.270 267 R C -2.255 174.283 176.300 0.397 0.000 1.052 267 R CA -0.622 55.707 56.100 0.382 0.000 0.902 267 R CB 2.518 32.982 30.300 0.273 0.000 1.233 267 R HN 0.595 nan 8.270 nan 0.000 0.455 268 D N 0.383 121.007 120.400 0.373 0.000 2.626 268 D HA 0.548 5.188 4.640 -0.000 0.000 0.278 268 D C -1.669 174.780 176.300 0.247 0.000 1.211 268 D CA 0.004 54.158 54.000 0.256 0.000 0.903 268 D CB 2.455 43.350 40.800 0.158 0.000 1.408 268 D HN 0.582 nan 8.370 nan 0.000 0.454 269 S N -0.416 115.436 115.700 0.253 0.000 2.567 269 S HA 0.817 5.287 4.470 -0.000 0.000 0.270 269 S C -1.396 173.405 174.600 0.335 0.000 1.152 269 S CA -0.952 57.365 58.200 0.196 0.000 0.835 269 S CB 1.273 64.514 63.200 0.067 0.000 1.115 269 S HN 0.523 nan 8.310 nan 0.000 0.459 270 F N -1.184 118.827 119.950 0.102 0.000 2.641 270 F HA 0.771 5.298 4.527 -0.000 0.000 0.308 270 F C -0.621 175.168 175.800 -0.018 0.000 1.105 270 F CA -1.024 57.023 58.000 0.077 0.000 0.964 270 F CB 1.010 40.089 39.000 0.131 0.000 1.294 270 F HN 0.841 nan 8.300 nan 0.000 0.442 271 E N 1.367 121.592 120.200 0.042 0.000 2.390 271 E HA 0.520 4.870 4.350 -0.000 0.000 0.261 271 E C -1.619 174.906 176.600 -0.125 0.000 1.076 271 E CA -0.648 55.683 56.400 -0.115 0.000 0.905 271 E CB 1.667 31.300 29.700 -0.112 0.000 0.984 271 E HN 0.730 nan 8.360 nan 0.000 0.427 272 V N 4.250 124.002 119.914 -0.271 0.000 2.789 272 V HA 0.510 4.630 4.120 -0.000 0.000 0.311 272 V C -1.279 174.601 176.094 -0.357 0.000 1.073 272 V CA -0.718 61.379 62.300 -0.339 0.000 0.921 272 V CB 1.868 33.363 31.823 -0.547 0.000 1.009 272 V HN 0.790 nan 8.190 nan 0.000 0.426 273 R N 4.795 125.056 120.500 -0.398 0.000 2.480 273 R HA 0.749 5.089 4.340 -0.000 0.000 0.306 273 R C -1.978 174.264 176.300 -0.097 0.000 0.958 273 R CA -0.477 55.475 56.100 -0.247 0.000 0.861 273 R CB 2.016 32.130 30.300 -0.310 0.000 1.171 273 R HN 0.584 nan 8.270 nan 0.000 0.445 274 V N 5.403 125.316 119.914 -0.002 0.000 2.350 274 V HA 0.439 4.559 4.120 -0.000 0.000 0.276 274 V C 0.087 176.346 176.094 0.276 0.000 1.028 274 V CA -0.466 61.894 62.300 0.101 0.000 0.860 274 V CB 0.543 32.398 31.823 0.054 0.000 0.990 274 V HN 1.012 nan 8.190 nan 0.000 0.453 275 C N 2.506 122.001 119.300 0.325 0.000 3.318 275 C HA 0.870 5.330 4.460 -0.000 0.000 0.322 275 C C 1.371 176.553 174.990 0.320 0.000 1.398 275 C CA -0.170 59.044 59.018 0.327 0.000 1.339 275 C CB 1.324 29.193 27.740 0.215 0.000 1.668 275 C HN 0.870 nan 8.230 nan 0.000 0.462 276 A N -0.698 122.226 122.820 0.173 0.000 1.929 276 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 276 A C 0.948 178.605 177.584 0.121 0.000 1.176 276 A CA 1.646 53.769 52.037 0.142 0.000 0.628 276 A CB -0.620 18.391 19.000 0.019 0.000 0.816 276 A HN 1.153 nan 8.150 nan 0.000 0.444 277 C N -0.444 118.915 119.300 0.098 0.000 3.188 277 C HA 0.404 4.864 4.460 -0.000 0.000 0.230 277 C C -1.781 173.249 174.990 0.066 0.000 1.239 277 C CA -0.909 58.151 59.018 0.069 0.000 1.494 277 C CB 0.517 28.277 27.740 0.034 0.000 1.798 277 C HN 0.348 nan 8.230 nan 0.000 0.458 278 P HA -0.110 nan 4.420 nan 0.000 0.215 278 P C 1.771 179.027 177.300 -0.072 0.000 1.153 278 P CA 1.912 65.078 63.100 0.109 0.000 0.853 278 P CB 0.195 32.002 31.700 0.178 0.000 0.788 279 G N 0.064 108.837 108.800 -0.045 0.000 2.459 279 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 279 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 279 G C 1.799 176.616 174.900 -0.138 0.000 1.183 279 G CA 0.772 45.818 45.100 -0.090 0.000 0.776 279 G HN 0.211 nan 8.290 nan 0.000 0.552 280 R N 0.266 120.712 120.500 -0.090 0.000 2.081 280 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 280 R C 2.089 178.307 176.300 -0.137 0.000 1.131 280 R CA 1.784 57.831 56.100 -0.089 0.000 0.960 280 R CB -0.316 29.959 30.300 -0.042 0.000 0.856 280 R HN 0.218 nan 8.270 nan 0.000 0.436 281 D N -0.187 120.125 120.400 -0.147 0.000 2.144 281 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 281 D C 1.907 177.921 176.300 -0.477 0.000 0.978 281 D CA 0.947 54.856 54.000 -0.152 0.000 0.833 281 D CB -0.229 40.612 40.800 0.069 0.000 0.961 281 D HN 0.264 nan 8.370 nan 0.000 0.470 282 R N 0.788 120.718 120.500 -0.949 0.000 2.073 282 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 282 R C 2.224 178.239 176.300 -0.475 0.000 1.134 282 R CA 1.057 56.437 56.100 -1.200 0.000 0.952 282 R CB 0.065 29.740 30.300 -1.041 0.000 0.850 282 R HN 0.034 nan 8.270 nan 0.000 0.433 283 R N -0.534 119.782 120.500 -0.307 0.000 2.083 283 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 283 R C 2.314 178.540 176.300 -0.124 0.000 1.137 283 R CA 2.292 58.291 56.100 -0.168 0.000 0.951 283 R CB -0.414 29.814 30.300 -0.119 0.000 0.851 283 R HN 0.299 nan 8.270 nan 0.000 0.434 284 T N 0.736 115.220 114.554 -0.118 0.000 2.674 284 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 284 T C 1.511 176.185 174.700 -0.043 0.000 1.039 284 T CA 1.507 63.569 62.100 -0.064 0.000 1.150 284 T CB -0.152 68.690 68.868 -0.042 0.000 0.864 284 T HN 0.394 nan 8.240 nan 0.000 0.427 285 E N 0.884 121.059 120.200 -0.043 0.000 2.150 285 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 285 E C 2.325 178.926 176.600 0.001 0.000 0.985 285 E CA 0.854 57.267 56.400 0.022 0.000 0.814 285 E CB -0.114 29.672 29.700 0.143 0.000 0.752 285 E HN 0.607 nan 8.360 nan 0.000 0.466 286 E N 0.687 120.860 120.200 -0.045 0.000 2.106 286 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 286 E C 2.005 178.587 176.600 -0.030 0.000 0.984 286 E CA 0.750 57.126 56.400 -0.040 0.000 0.806 286 E CB 0.065 29.724 29.700 -0.070 0.000 0.750 286 E HN 0.070 nan 8.360 nan 0.000 0.458 287 E N 1.455 121.634 120.200 -0.035 0.000 2.051 287 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 287 E C 1.666 178.258 176.600 -0.013 0.000 0.991 287 E CA 1.330 57.715 56.400 -0.024 0.000 0.799 287 E CB -0.189 29.495 29.700 -0.027 0.000 0.748 287 E HN 0.108 nan 8.360 nan 0.000 0.449 288 N N 0.462 119.157 118.700 -0.009 0.000 2.137 288 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 288 N C 1.861 177.372 175.510 0.002 0.000 1.017 288 N CA 0.979 54.029 53.050 -0.000 0.000 0.859 288 N CB -0.454 38.037 38.487 0.008 0.000 1.002 288 N HN 0.235 nan 8.380 nan 0.000 0.428 289 L N 0.979 122.203 121.223 0.002 0.000 2.017 289 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 289 L C 2.616 179.485 176.870 -0.002 0.000 1.073 289 L CA 1.269 56.110 54.840 0.002 0.000 0.745 289 L CB -0.185 41.875 42.059 0.001 0.000 0.894 289 L HN 0.194 nan 8.230 nan 0.000 0.432 290 R N 0.866 121.362 120.500 -0.006 0.000 2.091 290 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 290 R C 0.448 176.745 176.300 -0.004 0.000 1.136 290 R CA 1.828 57.925 56.100 -0.006 0.000 0.959 290 R CB 0.031 30.325 30.300 -0.010 0.000 0.856 290 R HN 0.322 nan 8.270 nan 0.000 0.437 291 K N 0.000 120.398 120.400 -0.004 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 291 K CA 0.000 nan 56.287 nan 0.000 0.838 291 K CB 0.000 nan 32.500 nan 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543