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 2x0u_1_B DATA FIRST_RESID 97 DATA SEQUENCE VPSQKTYQGS YGFRLGFLHS GTAKSVTCTY SPALNKLFCQ LAKTCPVQLW DATA SEQUENCE VDSTPPPGTR VRAMAIYKQS QHMTEVVRRC PHHERCSDSD GLAPPQHLIR DATA SEQUENCE VEGNLRAEYL DDRNTFRHSV VVPCEPPEVG SDCTTIHYNY MCYSSCMGGM DATA SEQUENCE NRRPILTIIT LEDSSGNLLG RDSFEVRVCA CPGRDRRTEE ENLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 97 V HA 0.000 nan 4.120 nan 0.000 0.244 97 V C 0.000 176.089 176.094 -0.008 0.000 1.182 97 V CA 0.000 62.302 62.300 0.003 0.000 1.235 97 V CB 0.000 31.830 31.823 0.011 0.000 1.184 98 P HA 0.296 nan 4.420 nan 0.000 0.269 98 P C 0.059 177.351 177.300 -0.014 0.000 1.209 98 P CA 0.206 63.294 63.100 -0.020 0.000 0.776 98 P CB 0.614 32.297 31.700 -0.029 0.000 0.876 99 S N 1.038 116.730 115.700 -0.013 0.000 2.562 99 S HA 0.026 4.496 4.470 0.000 0.000 0.281 99 S C 0.776 175.380 174.600 0.007 0.000 1.333 99 S CA -0.266 57.931 58.200 -0.005 0.000 1.052 99 S CB 0.150 63.342 63.200 -0.014 0.000 0.884 99 S HN 0.567 nan 8.310 nan 0.000 0.506 100 Q N 2.611 122.422 119.800 0.017 0.000 2.179 100 Q HA 0.298 4.638 4.340 0.000 0.000 0.213 100 Q C -0.422 175.613 176.000 0.059 0.000 0.833 100 Q CA -0.599 55.223 55.803 0.031 0.000 0.990 100 Q CB 0.208 28.957 28.738 0.018 0.000 1.132 100 Q HN 0.344 nan 8.270 nan 0.000 0.493 101 K N 2.373 122.808 120.400 0.059 0.000 2.379 101 K HA 0.154 4.474 4.320 0.000 0.000 0.284 101 K C -0.281 176.400 176.600 0.136 0.000 1.044 101 K CA 0.105 56.440 56.287 0.081 0.000 0.974 101 K CB 1.038 33.573 32.500 0.058 0.000 0.962 101 K HN 0.108 nan 8.250 nan 0.000 0.474 102 T N 3.202 117.842 114.554 0.144 0.000 2.902 102 T HA -0.014 4.337 4.350 0.000 0.000 0.301 102 T C -0.398 174.456 174.700 0.256 0.000 1.012 102 T CA 0.489 62.698 62.100 0.181 0.000 1.151 102 T CB -0.119 68.831 68.868 0.135 0.000 0.946 102 T HN 0.381 nan 8.240 nan 0.000 0.542 103 Y N 2.289 122.663 120.300 0.123 0.000 2.294 103 Y HA 0.235 4.785 4.550 0.000 0.000 0.329 103 Y C 0.794 176.796 175.900 0.170 0.000 1.135 103 Y CA -0.790 57.380 58.100 0.117 0.000 1.213 103 Y CB 0.845 39.364 38.460 0.099 0.000 1.141 103 Y HN 0.654 nan 8.280 nan 0.000 0.446 104 Q N 3.901 123.584 119.800 -0.195 0.000 2.172 104 Q HA 0.157 4.497 4.340 0.000 0.000 0.200 104 Q C 1.192 177.033 176.000 -0.265 0.000 0.964 104 Q CA 1.122 56.855 55.803 -0.116 0.000 0.855 104 Q CB 0.095 28.788 28.738 -0.075 0.000 0.918 104 Q HN 1.041 nan 8.270 nan 0.000 0.444 105 G N 0.317 108.632 108.800 -0.807 0.000 2.697 105 G HA2 -0.314 3.646 3.960 0.000 0.000 0.240 105 G HA3 -0.314 3.646 3.960 0.000 0.000 0.240 105 G C 0.494 175.217 174.900 -0.294 0.000 1.346 105 G CA 0.006 44.701 45.100 -0.675 0.000 0.887 105 G HN 0.267 nan 8.290 nan 0.000 0.569 106 S N -0.787 114.748 115.700 -0.275 0.000 2.419 106 S HA -0.048 4.422 4.470 0.000 0.000 0.233 106 S C 1.645 175.967 174.600 -0.464 0.000 1.016 106 S CA 2.314 60.267 58.200 -0.412 0.000 0.974 106 S CB -0.218 62.614 63.200 -0.613 0.000 0.786 106 S HN 0.508 nan 8.310 nan 0.000 0.492 107 Y N 0.635 120.937 120.300 0.004 0.000 2.457 107 Y HA 0.376 4.926 4.550 0.000 0.000 0.263 107 Y C 1.586 177.527 175.900 0.068 0.000 1.164 107 Y CA -0.401 57.722 58.100 0.039 0.000 1.274 107 Y CB -0.311 38.180 38.460 0.051 0.000 1.097 107 Y HN 0.239 nan 8.280 nan 0.000 0.523 108 G N 1.112 109.986 108.800 0.124 0.000 2.298 108 G HA2 -0.342 3.618 3.960 0.000 0.000 0.287 108 G HA3 -0.342 3.618 3.960 0.000 0.000 0.287 108 G C -0.190 174.816 174.900 0.177 0.000 1.075 108 G CA -0.181 44.979 45.100 0.100 0.000 0.960 108 G HN 0.318 nan 8.290 nan 0.000 0.502 109 F N 2.306 122.293 119.950 0.062 0.000 2.456 109 F HA 0.703 5.230 4.527 0.000 0.000 0.358 109 F C 0.729 176.580 175.800 0.085 0.000 1.095 109 F CA -0.628 57.426 58.000 0.090 0.000 1.216 109 F CB 0.641 39.695 39.000 0.091 0.000 1.125 109 F HN 0.602 nan 8.300 nan 0.000 0.549 110 R N 6.171 126.250 120.500 -0.702 0.000 2.712 110 R HA 0.439 4.779 4.340 0.000 0.000 0.272 110 R C -2.202 173.766 176.300 -0.554 0.000 1.032 110 R CA -0.877 54.855 56.100 -0.613 0.000 0.874 110 R CB 0.581 30.755 30.300 -0.210 0.000 1.256 110 R HN 0.752 nan 8.270 nan 0.000 0.468 111 L N 0.221 121.222 121.223 -0.370 0.000 2.439 111 L HA 0.793 5.133 4.340 0.000 0.000 0.259 111 L C 0.829 177.586 176.870 -0.187 0.000 1.129 111 L CA -0.466 54.200 54.840 -0.290 0.000 0.803 111 L CB 1.358 43.242 42.059 -0.292 0.000 1.161 111 L HN 0.946 nan 8.230 nan 0.000 0.462 112 G N 0.091 108.702 108.800 -0.315 0.000 2.690 112 G HA2 0.711 4.671 3.960 0.000 0.000 0.293 112 G HA3 0.711 4.671 3.960 0.000 0.000 0.293 112 G C -1.780 172.675 174.900 -0.740 0.000 1.399 112 G CA -0.359 44.593 45.100 -0.247 0.000 0.890 112 G HN 0.268 nan 8.290 nan 0.000 0.485 113 F N -0.310 119.493 119.950 -0.244 0.000 2.576 113 F HA 0.535 5.062 4.527 0.000 0.000 0.313 113 F C 0.504 176.172 175.800 -0.219 0.000 1.078 113 F CA -0.896 56.917 58.000 -0.311 0.000 0.921 113 F CB 1.989 40.597 39.000 -0.654 0.000 1.232 113 F HN 0.220 nan 8.300 nan 0.000 0.459 114 L N 1.493 122.748 121.223 0.054 0.000 2.479 114 L HA 0.132 4.472 4.340 0.000 0.000 0.270 114 L C -0.408 176.410 176.870 -0.087 0.000 1.236 114 L CA -0.146 54.722 54.840 0.047 0.000 0.823 114 L CB 0.165 42.281 42.059 0.096 0.000 1.098 114 L HN 0.586 nan 8.230 nan 0.000 0.500 115 H N -0.400 118.750 119.070 0.134 0.000 2.680 115 H HA 0.196 4.752 4.556 0.000 0.000 0.260 115 H C 0.312 175.693 175.328 0.087 0.000 1.328 115 H CA -0.188 55.929 56.048 0.116 0.000 1.269 115 H CB 0.744 30.560 29.762 0.090 0.000 1.446 115 H HN 0.452 nan 8.280 nan 0.000 0.527 116 S N 1.603 117.384 115.700 0.135 0.000 2.535 116 S HA 0.249 4.719 4.470 0.000 0.000 0.214 116 S C 1.266 175.911 174.600 0.075 0.000 0.980 116 S CA 0.282 58.541 58.200 0.099 0.000 0.907 116 S CB 0.313 63.564 63.200 0.085 0.000 0.790 116 S HN 1.039 nan 8.310 nan 0.000 0.510 117 G N 1.709 110.554 108.800 0.074 0.000 2.741 117 G HA2 -0.229 3.731 3.960 0.000 0.000 0.222 117 G HA3 -0.229 3.731 3.960 0.000 0.000 0.222 117 G C 0.192 175.094 174.900 0.004 0.000 1.364 117 G CA -0.000 45.123 45.100 0.039 0.000 0.866 117 G HN 0.682 nan 8.290 nan 0.000 0.555 118 T N -2.441 112.103 114.554 -0.017 0.000 3.288 118 T HA 0.734 5.084 4.350 0.000 0.000 0.293 118 T C 0.888 175.567 174.700 -0.035 0.000 1.008 118 T CA 1.287 63.357 62.100 -0.049 0.000 0.929 118 T CB 0.365 69.181 68.868 -0.085 0.000 1.152 118 T HN 2.239 nan 8.240 nan 0.000 0.517 119 A N 1.778 124.590 122.820 -0.013 0.000 2.520 119 A HA 0.326 4.646 4.320 0.000 0.000 0.235 119 A C 1.621 179.201 177.584 -0.007 0.000 1.065 119 A CA -0.167 51.866 52.037 -0.007 0.000 0.764 119 A CB 0.239 19.242 19.000 0.005 0.000 1.002 119 A HN 0.492 nan 8.150 nan 0.000 0.502 120 K N 0.891 121.288 120.400 -0.006 0.000 2.211 120 K HA -0.160 4.160 4.320 0.000 0.000 0.204 120 K C 1.811 178.418 176.600 0.011 0.000 1.047 120 K CA 1.860 58.146 56.287 -0.002 0.000 0.935 120 K CB -0.115 32.384 32.500 -0.001 0.000 0.728 120 K HN 0.870 nan 8.250 nan 0.000 0.452 121 S N -0.284 115.424 115.700 0.014 0.000 2.496 121 S HA 0.010 4.480 4.470 0.000 0.000 0.224 121 S C 0.837 175.454 174.600 0.029 0.000 0.996 121 S CA -0.237 57.977 58.200 0.023 0.000 0.927 121 S CB -0.045 63.167 63.200 0.021 0.000 0.774 121 S HN 0.081 nan 8.310 nan 0.000 0.524 122 V N 3.730 123.660 119.914 0.026 0.000 2.694 122 V HA 0.099 4.220 4.120 0.000 0.000 0.306 122 V C 1.728 177.852 176.094 0.050 0.000 1.054 122 V CA 1.285 63.606 62.300 0.035 0.000 1.161 122 V CB 1.036 32.877 31.823 0.030 0.000 0.916 122 V HN 0.748 nan 8.190 nan 0.000 0.490 123 T N 1.911 116.499 114.554 0.056 0.000 3.037 123 T HA 0.161 4.511 4.350 0.000 0.000 0.252 123 T C 0.397 175.151 174.700 0.090 0.000 1.073 123 T CA 0.446 62.587 62.100 0.069 0.000 1.091 123 T CB 0.002 68.903 68.868 0.055 0.000 0.935 123 T HN 0.701 nan 8.240 nan 0.000 0.488 124 C N 1.265 120.621 119.300 0.092 0.000 2.931 124 C HA 0.743 5.203 4.460 0.000 0.000 0.370 124 C C -1.068 173.995 174.990 0.122 0.000 1.071 124 C CA -0.134 58.958 59.018 0.122 0.000 1.266 124 C CB 0.877 28.689 27.740 0.122 0.000 1.691 124 C HN 0.506 nan 8.230 nan 0.000 0.511 125 T N 3.993 118.639 114.554 0.154 0.000 3.041 125 T HA 0.562 4.912 4.350 0.000 0.000 0.321 125 T C -1.992 172.821 174.700 0.187 0.000 1.184 125 T CA -0.198 61.983 62.100 0.135 0.000 1.050 125 T CB 1.247 70.150 68.868 0.059 0.000 1.159 125 T HN 0.786 nan 8.240 nan 0.000 0.469 126 Y N 3.272 123.561 120.300 -0.018 0.000 2.352 126 Y HA 0.667 5.217 4.550 0.000 0.000 0.339 126 Y C -0.078 175.776 175.900 -0.077 0.000 0.992 126 Y CA -0.686 57.329 58.100 -0.142 0.000 1.100 126 Y CB 1.767 39.982 38.460 -0.408 0.000 1.192 126 Y HN 0.542 nan 8.280 nan 0.000 0.458 127 S N 8.191 123.414 115.700 -0.795 0.000 2.423 127 S HA 0.360 4.830 4.470 0.000 0.000 0.317 127 S C -2.071 171.965 174.600 -0.940 0.000 1.065 127 S CA -1.681 56.165 58.200 -0.591 0.000 1.111 127 S CB 0.885 63.982 63.200 -0.172 0.000 0.968 127 S HN 0.654 nan 8.310 nan 0.000 0.474 128 P HA -0.001 nan 4.420 nan 0.000 0.217 128 P C 1.333 178.566 177.300 -0.112 0.000 1.150 128 P CA 1.037 64.029 63.100 -0.179 0.000 0.832 128 P CB 0.080 31.823 31.700 0.072 0.000 0.787 129 A N -0.743 122.016 122.820 -0.102 0.000 1.972 129 A HA -0.113 4.207 4.320 0.000 0.000 0.219 129 A C 1.998 179.552 177.584 -0.050 0.000 1.169 129 A CA 1.400 53.407 52.037 -0.050 0.000 0.635 129 A CB -1.455 17.522 19.000 -0.038 0.000 0.810 129 A HN 0.166 nan 8.150 nan 0.000 0.446 130 L N -1.373 119.797 121.223 -0.089 0.000 2.585 130 L HA 0.114 4.454 4.340 0.000 0.000 0.226 130 L C 0.700 177.527 176.870 -0.073 0.000 1.113 130 L CA 0.164 54.972 54.840 -0.054 0.000 0.876 130 L CB -0.252 41.806 42.059 -0.003 0.000 1.072 130 L HN 0.480 nan 8.230 nan 0.000 0.468 131 N N 2.085 120.710 118.700 -0.125 0.000 2.686 131 N HA -0.270 4.470 4.740 0.000 0.000 0.261 131 N C -0.234 175.262 175.510 -0.025 0.000 1.001 131 N CA 0.836 53.870 53.050 -0.027 0.000 0.764 131 N CB -0.642 37.919 38.487 0.124 0.000 0.898 131 N HN 0.436 nan 8.380 nan 0.000 0.544 132 K N 0.803 121.041 120.400 -0.271 0.000 2.535 132 K HA 0.469 4.789 4.320 0.000 0.000 0.250 132 K C -1.364 175.072 176.600 -0.274 0.000 0.948 132 K CA -0.935 55.221 56.287 -0.219 0.000 0.796 132 K CB 0.858 33.182 32.500 -0.294 0.000 1.216 132 K HN 0.128 nan 8.250 nan 0.000 0.432 133 L N 4.837 125.986 121.223 -0.122 0.000 2.292 133 L HA 0.528 4.868 4.340 0.000 0.000 0.284 133 L C -1.599 175.135 176.870 -0.226 0.000 1.065 133 L CA 0.103 54.922 54.840 -0.035 0.000 0.806 133 L CB 0.436 42.535 42.059 0.066 0.000 1.175 133 L HN 0.499 nan 8.230 nan 0.000 0.431 134 F N 4.590 124.525 119.950 -0.025 0.000 2.444 134 F HA 0.613 5.140 4.527 0.000 0.000 0.342 134 F C 0.206 176.013 175.800 0.012 0.000 1.121 134 F CA -0.547 57.443 58.000 -0.017 0.000 0.997 134 F CB 1.376 40.364 39.000 -0.021 0.000 1.130 134 F HN 0.686 nan 8.300 nan 0.000 0.454 135 C N 1.017 120.408 119.300 0.151 0.000 3.173 135 C HA 0.664 5.124 4.460 0.000 0.000 0.310 135 C C -0.726 174.343 174.990 0.131 0.000 1.306 135 C CA -1.112 57.987 59.018 0.135 0.000 1.426 135 C CB 1.174 28.991 27.740 0.127 0.000 1.800 135 C HN 0.859 nan 8.230 nan 0.000 0.470 136 Q N 0.684 120.560 119.800 0.126 0.000 2.368 136 Q HA 0.428 4.768 4.340 0.000 0.000 0.237 136 Q C -0.225 175.799 176.000 0.040 0.000 0.987 136 Q CA -0.590 55.286 55.803 0.122 0.000 0.896 136 Q CB 0.880 29.687 28.738 0.115 0.000 1.241 136 Q HN 0.723 nan 8.270 nan 0.000 0.485 137 L N 1.766 122.937 121.223 -0.087 0.000 2.584 137 L HA 0.031 4.371 4.340 0.000 0.000 0.272 137 L C 0.392 177.197 176.870 -0.108 0.000 1.195 137 L CA 1.649 56.318 54.840 -0.284 0.000 0.920 137 L CB -0.273 41.375 42.059 -0.685 0.000 1.173 137 L HN 0.856 nan 8.230 nan 0.000 0.489 138 A N 2.586 125.372 122.820 -0.057 0.000 2.945 138 A HA -0.209 4.111 4.320 0.000 0.000 0.263 138 A C 0.809 178.410 177.584 0.027 0.000 1.293 138 A CA 1.360 53.390 52.037 -0.013 0.000 0.944 138 A CB -2.089 16.883 19.000 -0.047 0.000 1.093 138 A HN 0.635 nan 8.150 nan 0.000 0.786 139 K N 0.604 121.035 120.400 0.051 0.000 2.090 139 K HA 0.476 4.796 4.320 0.000 0.000 0.250 139 K C 0.401 177.040 176.600 0.065 0.000 1.004 139 K CA -0.071 56.247 56.287 0.051 0.000 0.919 139 K CB 0.216 32.750 32.500 0.057 0.000 1.045 139 K HN 0.329 nan 8.250 nan 0.000 0.471 140 T N 1.356 115.917 114.554 0.012 0.000 2.867 140 T HA 0.048 4.398 4.350 0.000 0.000 0.297 140 T C -0.010 174.693 174.700 0.005 0.000 0.989 140 T CA 0.074 62.145 62.100 -0.049 0.000 1.159 140 T CB -0.301 68.439 68.868 -0.212 0.000 0.928 140 T HN 0.389 nan 8.240 nan 0.000 0.538 141 C N 7.763 127.119 119.300 0.094 0.000 2.294 141 C HA 0.402 4.862 4.460 0.000 0.000 0.319 141 C C -2.274 172.825 174.990 0.182 0.000 1.164 141 C CA -1.823 57.315 59.018 0.200 0.000 1.497 141 C CB 0.119 28.113 27.740 0.424 0.000 2.061 141 C HN 0.622 nan 8.230 nan 0.000 0.438 142 P HA 0.336 nan 4.420 nan 0.000 0.282 142 P C -0.724 176.629 177.300 0.089 0.000 1.262 142 P CA 0.060 63.252 63.100 0.153 0.000 0.773 142 P CB 0.817 32.579 31.700 0.103 0.000 0.879 143 V N 4.721 124.653 119.914 0.029 0.000 2.483 143 V HA 0.259 4.379 4.120 0.000 0.000 0.297 143 V C 0.102 176.067 176.094 -0.215 0.000 1.027 143 V CA -0.591 61.600 62.300 -0.182 0.000 0.855 143 V CB 1.487 33.351 31.823 0.068 0.000 0.995 143 V HN 0.456 nan 8.190 nan 0.000 0.424 144 Q N 4.334 123.926 119.800 -0.346 0.000 2.259 144 Q HA 0.654 4.994 4.340 0.000 0.000 0.249 144 Q C -1.088 174.751 176.000 -0.268 0.000 0.914 144 Q CA -0.432 55.197 55.803 -0.290 0.000 0.904 144 Q CB 2.006 30.631 28.738 -0.190 0.000 1.213 144 Q HN 0.594 nan 8.270 nan 0.000 0.428 145 L N 2.262 123.306 121.223 -0.299 0.000 2.298 145 L HA 0.459 4.799 4.340 0.000 0.000 0.284 145 L C -1.116 175.581 176.870 -0.288 0.000 1.013 145 L CA -0.625 54.130 54.840 -0.141 0.000 0.824 145 L CB 0.590 42.693 42.059 0.073 0.000 1.221 145 L HN 0.532 nan 8.230 nan 0.000 0.418 146 W N 3.750 124.967 121.300 -0.137 0.000 2.520 146 W HA 0.666 5.326 4.660 0.000 0.000 0.323 146 W C -0.314 176.199 176.519 -0.010 0.000 1.062 146 W CA -0.646 56.651 57.345 -0.081 0.000 1.215 146 W CB 2.036 31.423 29.460 -0.122 0.000 1.340 146 W HN 0.208 nan 8.180 nan 0.000 0.516 147 V N -0.883 119.188 119.914 0.261 0.000 3.007 147 V HA 0.463 4.583 4.120 0.000 0.000 0.311 147 V C -0.064 176.151 176.094 0.201 0.000 1.120 147 V CA -0.863 61.579 62.300 0.236 0.000 0.980 147 V CB 2.322 34.273 31.823 0.213 0.000 1.033 147 V HN 0.555 nan 8.190 nan 0.000 0.429 148 D N 1.650 122.154 120.400 0.174 0.000 2.194 148 D HA 0.079 4.719 4.640 0.000 0.000 0.204 148 D C 0.959 177.336 176.300 0.129 0.000 0.964 148 D CA 1.785 55.863 54.000 0.130 0.000 0.846 148 D CB 0.432 41.286 40.800 0.091 0.000 0.962 148 D HN 0.904 nan 8.370 nan 0.000 0.490 149 S N -1.211 114.594 115.700 0.174 0.000 2.564 149 S HA 0.422 4.892 4.470 0.000 0.000 0.274 149 S C -0.443 174.262 174.600 0.176 0.000 1.124 149 S CA -0.893 57.412 58.200 0.175 0.000 0.869 149 S CB 2.103 65.418 63.200 0.193 0.000 1.105 149 S HN -0.170 nan 8.310 nan 0.000 0.472 150 T N 4.608 119.210 114.554 0.080 0.000 2.799 150 T HA 0.398 4.748 4.350 0.000 0.000 0.296 150 T C -2.032 172.561 174.700 -0.178 0.000 0.947 150 T CA -0.398 61.681 62.100 -0.035 0.000 1.141 150 T CB 0.021 68.871 68.868 -0.031 0.000 0.891 150 T HN 0.574 nan 8.240 nan 0.000 0.533 151 P HA 0.367 nan 4.420 nan 0.000 0.276 151 P C -2.708 174.375 177.300 -0.363 0.000 1.261 151 P CA -1.804 60.797 63.100 -0.832 0.000 0.800 151 P CB -0.381 30.774 31.700 -0.909 0.000 1.066 152 P HA 0.263 nan 4.420 nan 0.000 0.272 152 P C -2.361 174.870 177.300 -0.115 0.000 1.230 152 P CA -1.160 61.866 63.100 -0.123 0.000 0.788 152 P CB -1.311 30.351 31.700 -0.062 0.000 0.949 153 P HA 0.115 nan 4.420 nan 0.000 0.265 153 P C 0.911 178.171 177.300 -0.066 0.000 1.193 153 P CA 1.078 64.137 63.100 -0.070 0.000 0.765 153 P CB 0.101 31.771 31.700 -0.050 0.000 0.823 154 G N 1.228 109.986 108.800 -0.069 0.000 2.213 154 G HA2 -0.206 3.754 3.960 0.000 0.000 0.226 154 G HA3 -0.206 3.754 3.960 0.000 0.000 0.226 154 G C 0.369 175.224 174.900 -0.075 0.000 0.992 154 G CA -0.060 45.003 45.100 -0.062 0.000 0.632 154 G HN 0.608 nan 8.290 nan 0.000 0.511 155 T N 2.380 116.874 114.554 -0.100 0.000 2.940 155 T HA 0.514 4.864 4.350 0.000 0.000 0.309 155 T C 0.704 175.338 174.700 -0.110 0.000 1.056 155 T CA 0.381 62.408 62.100 -0.122 0.000 1.137 155 T CB 0.834 69.593 68.868 -0.181 0.000 0.976 155 T HN 0.493 nan 8.240 nan 0.000 0.547 156 R N 0.686 121.122 120.500 -0.107 0.000 2.888 156 R HA 0.794 5.134 4.340 0.000 0.000 0.264 156 R C -1.383 174.855 176.300 -0.104 0.000 1.045 156 R CA -0.979 55.065 56.100 -0.093 0.000 0.962 156 R CB 2.072 32.329 30.300 -0.073 0.000 1.210 156 R HN 0.415 nan 8.270 nan 0.000 0.479 157 V N 1.261 121.133 119.914 -0.070 0.000 2.577 157 V HA 0.494 4.614 4.120 0.000 0.000 0.303 157 V C -1.058 175.044 176.094 0.014 0.000 1.042 157 V CA -0.671 61.606 62.300 -0.038 0.000 0.872 157 V CB 1.821 33.651 31.823 0.012 0.000 0.998 157 V HN 0.666 nan 8.190 nan 0.000 0.423 158 R N 4.967 125.478 120.500 0.019 0.000 2.589 158 R HA 0.883 5.223 4.340 0.000 0.000 0.293 158 R C -0.762 175.564 176.300 0.042 0.000 0.963 158 R CA -0.127 55.986 56.100 0.021 0.000 0.905 158 R CB 1.969 32.263 30.300 -0.011 0.000 1.144 158 R HN 0.899 nan 8.270 nan 0.000 0.459 159 A N 4.822 127.646 122.820 0.007 0.000 2.355 159 A HA 0.641 4.961 4.320 0.000 0.000 0.317 159 A C -1.061 176.460 177.584 -0.105 0.000 1.094 159 A CA -0.768 51.207 52.037 -0.103 0.000 0.764 159 A CB 1.524 20.307 19.000 -0.362 0.000 1.230 159 A HN 0.799 nan 8.150 nan 0.000 0.448 160 M N 2.363 121.891 119.600 -0.121 0.000 2.433 160 M HA 0.674 5.154 4.480 0.000 0.000 0.290 160 M C -1.044 175.170 176.300 -0.145 0.000 1.173 160 M CA -0.493 54.742 55.300 -0.109 0.000 0.905 160 M CB 2.025 34.578 32.600 -0.079 0.000 1.692 160 M HN 0.934 nan 8.290 nan 0.000 0.462 161 A N 4.774 127.503 122.820 -0.151 0.000 2.312 161 A HA 0.865 5.185 4.320 0.000 0.000 0.326 161 A C -0.849 176.600 177.584 -0.226 0.000 1.172 161 A CA -0.740 51.185 52.037 -0.185 0.000 0.821 161 A CB 0.547 19.448 19.000 -0.164 0.000 1.166 161 A HN 0.922 nan 8.150 nan 0.000 0.493 162 I N -1.981 118.449 120.570 -0.234 0.000 2.934 162 I HA 0.650 4.820 4.170 0.000 0.000 0.306 162 I C -1.322 174.643 176.117 -0.254 0.000 1.110 162 I CA -1.152 60.011 61.300 -0.229 0.000 1.019 162 I CB 1.541 39.481 38.000 -0.100 0.000 1.227 162 I HN 0.541 nan 8.210 nan 0.000 0.434 163 Y N 2.405 122.697 120.300 -0.014 0.000 2.411 163 Y HA 0.177 4.727 4.550 0.000 0.000 0.333 163 Y C 1.486 177.394 175.900 0.015 0.000 1.186 163 Y CA 0.013 58.118 58.100 0.008 0.000 1.381 163 Y CB 0.887 39.383 38.460 0.059 0.000 1.273 163 Y HN 0.649 nan 8.280 nan 0.000 0.546 164 K N 1.499 122.008 120.400 0.181 0.000 2.103 164 K HA -0.076 4.244 4.320 0.000 0.000 0.204 164 K C -0.145 176.516 176.600 0.101 0.000 1.052 164 K CA 0.795 57.139 56.287 0.095 0.000 0.945 164 K CB 0.138 32.673 32.500 0.059 0.000 0.722 164 K HN 0.736 nan 8.250 nan 0.000 0.443 165 Q N 0.776 120.662 119.800 0.143 0.000 2.314 165 Q HA 0.010 4.350 4.340 0.000 0.000 0.258 165 Q C 1.044 177.069 176.000 0.042 0.000 0.954 165 Q CA -0.054 55.800 55.803 0.086 0.000 0.890 165 Q CB 1.592 30.396 28.738 0.110 0.000 1.210 165 Q HN 0.312 nan 8.270 nan 0.000 0.410 166 S N 1.982 117.680 115.700 -0.003 0.000 2.402 166 S HA -0.329 4.141 4.470 0.000 0.000 0.233 166 S C 1.599 176.157 174.600 -0.070 0.000 1.030 166 S CA 1.736 59.924 58.200 -0.019 0.000 1.003 166 S CB -0.320 62.867 63.200 -0.023 0.000 0.813 166 S HN 0.789 nan 8.310 nan 0.000 0.477 167 Q N 0.118 119.812 119.800 -0.178 0.000 2.364 167 Q HA -0.073 4.267 4.340 0.000 0.000 0.207 167 Q C 1.323 177.100 176.000 -0.372 0.000 0.970 167 Q CA 1.420 57.032 55.803 -0.318 0.000 0.888 167 Q CB -0.476 27.984 28.738 -0.463 0.000 0.951 167 Q HN 0.688 nan 8.270 nan 0.000 0.469 168 H N 0.193 119.245 119.070 -0.030 0.000 2.827 168 H HA 0.210 4.766 4.556 0.000 0.000 0.269 168 H C 1.891 177.273 175.328 0.090 0.000 1.031 168 H CA 0.690 56.700 56.048 -0.062 0.000 1.202 168 H CB 0.205 29.815 29.762 -0.253 0.000 1.511 168 H HN 0.483 nan 8.280 nan 0.000 0.517 169 M N 0.406 120.112 119.600 0.178 0.000 2.267 169 M HA -0.077 4.403 4.480 0.000 0.000 0.263 169 M C 1.858 178.240 176.300 0.135 0.000 1.063 169 M CA 2.012 57.413 55.300 0.168 0.000 1.090 169 M CB -0.844 31.810 32.600 0.089 0.000 1.392 169 M HN -0.022 nan 8.290 nan 0.000 0.422 170 T N -1.969 112.649 114.554 0.107 0.000 3.118 170 T HA 0.069 4.419 4.350 0.000 0.000 0.260 170 T C 0.551 175.315 174.700 0.107 0.000 1.139 170 T CA 0.133 62.283 62.100 0.084 0.000 1.085 170 T CB -0.236 68.666 68.868 0.056 0.000 0.934 170 T HN 0.641 nan 8.240 nan 0.000 0.518 171 E N 1.460 121.762 120.200 0.169 0.000 2.227 171 E HA 0.374 4.724 4.350 0.000 0.000 0.282 171 E C -0.701 176.014 176.600 0.191 0.000 1.015 171 E CA -0.693 55.814 56.400 0.179 0.000 0.823 171 E CB 1.236 31.049 29.700 0.188 0.000 1.081 171 E HN 0.071 nan 8.360 nan 0.000 0.396 172 V N 4.839 124.803 119.914 0.083 0.000 2.540 172 V HA -0.044 4.076 4.120 0.000 0.000 0.297 172 V C 0.180 176.248 176.094 -0.043 0.000 1.024 172 V CA -0.092 62.184 62.300 -0.039 0.000 1.105 172 V CB 0.962 32.720 31.823 -0.108 0.000 0.938 172 V HN 0.480 nan 8.190 nan 0.000 0.482 173 V N 7.803 127.586 119.914 -0.219 0.000 2.470 173 V HA 0.408 4.528 4.120 0.000 0.000 0.276 173 V C 0.471 176.459 176.094 -0.176 0.000 1.040 173 V CA -0.074 62.049 62.300 -0.296 0.000 1.008 173 V CB 0.418 31.926 31.823 -0.524 0.000 0.990 173 V HN 1.069 nan 8.190 nan 0.000 0.477 174 R N 4.022 124.509 120.500 -0.021 0.000 2.817 174 R HA 0.699 5.039 4.340 0.000 0.000 0.268 174 R C -0.697 175.676 176.300 0.121 0.000 1.027 174 R CA -1.210 54.938 56.100 0.080 0.000 0.928 174 R CB 1.736 32.108 30.300 0.120 0.000 1.228 174 R HN 0.417 nan 8.270 nan 0.000 0.469 175 R N 0.214 120.805 120.500 0.151 0.000 2.679 175 R HA 0.188 4.528 4.340 0.000 0.000 0.269 175 R C 0.407 176.797 176.300 0.150 0.000 1.076 175 R CA -0.169 56.017 56.100 0.144 0.000 1.160 175 R CB 0.423 30.802 30.300 0.131 0.000 1.054 175 R HN 0.804 nan 8.270 nan 0.000 0.507 176 C N 0.768 120.178 119.300 0.184 0.000 2.639 176 C HA 0.258 4.718 4.460 0.000 0.000 0.360 176 C C -1.228 173.841 174.990 0.132 0.000 1.351 176 C CA -1.554 57.563 59.018 0.165 0.000 2.408 176 C CB 0.366 28.231 27.740 0.208 0.000 2.517 176 C HN 0.592 nan 8.230 nan 0.000 0.696 177 P HA -0.107 nan 4.420 nan 0.000 0.220 177 P C 1.282 178.628 177.300 0.076 0.000 1.148 177 P CA 1.901 65.047 63.100 0.076 0.000 0.803 177 P CB -0.274 31.465 31.700 0.065 0.000 0.782 178 H N -1.088 117.971 119.070 -0.018 0.000 2.294 178 H HA -0.054 4.502 4.556 0.000 0.000 0.306 178 H C 1.861 177.134 175.328 -0.091 0.000 1.065 178 H CA 1.842 57.833 56.048 -0.095 0.000 1.343 178 H CB -0.812 28.826 29.762 -0.208 0.000 1.396 178 H HN 0.159 nan 8.280 nan 0.000 0.506 179 H N -0.241 118.736 119.070 -0.156 0.000 2.457 179 H HA -0.057 4.499 4.556 0.000 0.000 0.294 179 H C 1.967 177.211 175.328 -0.140 0.000 1.064 179 H CA 1.210 57.127 56.048 -0.217 0.000 1.330 179 H CB 0.135 29.881 29.762 -0.027 0.000 1.395 179 H HN 0.735 nan 8.280 nan 0.000 0.541 180 E N 1.185 121.409 120.200 0.039 0.000 2.409 180 E HA -0.125 4.225 4.350 0.000 0.000 0.198 180 E C 1.268 177.851 176.600 -0.027 0.000 1.024 180 E CA 0.691 57.103 56.400 0.019 0.000 0.861 180 E CB 0.120 29.847 29.700 0.045 0.000 0.788 180 E HN 0.412 nan 8.360 nan 0.000 0.521 181 R N 0.382 120.837 120.500 -0.075 0.000 2.509 181 R HA 0.170 4.510 4.340 0.000 0.000 0.300 181 R C 0.988 177.221 176.300 -0.111 0.000 0.985 181 R CA 0.361 56.416 56.100 -0.075 0.000 1.092 181 R CB 0.537 30.808 30.300 -0.050 0.000 1.237 181 R HN 0.372 nan 8.270 nan 0.000 0.546 182 C N -1.070 118.138 119.300 -0.152 0.000 2.614 182 C HA 0.307 4.767 4.460 0.000 0.000 0.299 182 C C 0.772 175.729 174.990 -0.056 0.000 1.293 182 C CA -0.679 58.258 59.018 -0.135 0.000 1.713 182 C CB -0.852 26.760 27.740 -0.214 0.000 1.890 182 C HN 0.348 nan 8.230 nan 0.000 0.602 183 S N 2.068 117.740 115.700 -0.048 0.000 3.581 183 S HA -0.186 4.284 4.470 0.000 0.000 0.354 183 S C 0.279 174.860 174.600 -0.031 0.000 1.059 183 S CA 1.410 59.589 58.200 -0.036 0.000 1.060 183 S CB -1.506 61.679 63.200 -0.025 0.000 0.908 183 S HN 1.022 nan 8.310 nan 0.000 0.475 184 D N -0.157 120.223 120.400 -0.033 0.000 2.402 184 D HA 0.275 4.915 4.640 0.000 0.000 0.216 184 D C 0.396 176.667 176.300 -0.047 0.000 1.128 184 D CA 0.144 54.128 54.000 -0.027 0.000 0.833 184 D CB 0.100 40.895 40.800 -0.009 0.000 0.971 184 D HN 0.326 nan 8.370 nan 0.000 0.503 185 S N 0.763 116.422 115.700 -0.067 0.000 2.564 185 S HA 0.076 4.546 4.470 0.000 0.000 0.278 185 S C 0.735 175.282 174.600 -0.088 0.000 1.333 185 S CA -0.370 57.768 58.200 -0.102 0.000 1.048 185 S CB 0.727 63.850 63.200 -0.128 0.000 0.900 185 S HN 0.253 nan 8.310 nan 0.000 0.505 186 D N 2.487 122.826 120.400 -0.102 0.000 2.325 186 D HA 0.187 4.827 4.640 0.000 0.000 0.234 186 D C 1.320 177.575 176.300 -0.077 0.000 1.122 186 D CA 0.560 54.517 54.000 -0.072 0.000 0.850 186 D CB -0.750 40.018 40.800 -0.054 0.000 0.921 186 D HN 0.902 nan 8.370 nan 0.000 0.513 187 G N -0.046 108.694 108.800 -0.100 0.000 2.205 187 G HA2 -0.329 3.631 3.960 0.000 0.000 0.261 187 G HA3 -0.329 3.631 3.960 0.000 0.000 0.261 187 G C 0.627 175.460 174.900 -0.112 0.000 0.980 187 G CA 0.502 45.547 45.100 -0.091 0.000 0.632 187 G HN 0.452 nan 8.290 nan 0.000 0.533 188 L N -0.053 121.077 121.223 -0.155 0.000 2.541 188 L HA 0.650 4.990 4.340 0.000 0.000 0.187 188 L C 1.936 178.511 176.870 -0.491 0.000 1.098 188 L CA 0.787 55.527 54.840 -0.167 0.000 0.846 188 L CB -0.064 41.983 42.059 -0.020 0.000 1.151 188 L HN 0.389 nan 8.230 nan 0.000 0.492 189 A N 1.592 123.943 122.820 -0.781 0.000 2.454 189 A HA 0.368 4.688 4.320 0.000 0.000 0.260 189 A C -2.357 174.791 177.584 -0.726 0.000 1.106 189 A CA -1.070 50.163 52.037 -1.340 0.000 0.780 189 A CB -0.440 17.977 19.000 -0.972 0.000 1.044 189 A HN 0.039 nan 8.150 nan 0.000 0.498 190 P HA 0.081 nan 4.420 nan 0.000 0.267 190 P C -1.835 175.292 177.300 -0.288 0.000 1.200 190 P CA -1.047 61.783 63.100 -0.451 0.000 0.772 190 P CB 0.253 31.640 31.700 -0.521 0.000 0.855 191 P HA -0.124 nan 4.420 nan 0.000 0.226 191 P C 0.781 178.070 177.300 -0.019 0.000 1.153 191 P CA 1.348 64.395 63.100 -0.087 0.000 0.777 191 P CB 0.171 31.832 31.700 -0.064 0.000 0.794 192 Q N -1.375 118.426 119.800 0.001 0.000 2.378 192 Q HA -0.022 4.318 4.340 0.000 0.000 0.205 192 Q C 0.905 176.998 176.000 0.155 0.000 0.954 192 Q CA 0.529 56.384 55.803 0.087 0.000 0.901 192 Q CB -0.648 28.147 28.738 0.096 0.000 0.981 192 Q HN 0.548 nan 8.270 nan 0.000 0.483 193 H N 0.344 119.349 119.070 -0.107 0.000 2.767 193 H HA -0.003 4.553 4.556 0.000 0.000 0.316 193 H C 0.752 176.115 175.328 0.059 0.000 1.059 193 H CA -0.526 55.521 56.048 -0.001 0.000 1.461 193 H CB 1.260 31.003 29.762 -0.031 0.000 1.475 193 H HN 0.116 nan 8.280 nan 0.000 0.531 194 L N 5.207 126.528 121.223 0.164 0.000 2.056 194 L HA 0.005 4.345 4.340 0.000 0.000 0.207 194 L C 0.511 177.405 176.870 0.041 0.000 1.078 194 L CA 1.648 56.544 54.840 0.094 0.000 0.749 194 L CB 0.132 42.238 42.059 0.079 0.000 0.901 194 L HN 0.492 nan 8.230 nan 0.000 0.433 195 I N 0.909 121.492 120.570 0.022 0.000 2.336 195 I HA 0.276 4.446 4.170 0.000 0.000 0.292 195 I C -0.019 176.174 176.117 0.127 0.000 0.991 195 I CA -0.377 60.856 61.300 -0.113 0.000 1.227 195 I CB 0.951 38.810 38.000 -0.235 0.000 1.366 195 I HN 0.099 nan 8.210 nan 0.000 0.466 196 R N 4.388 124.955 120.500 0.112 0.000 2.832 196 R HA 0.698 5.038 4.340 0.000 0.000 0.271 196 R C -1.114 175.331 176.300 0.241 0.000 0.996 196 R CA -0.992 55.275 56.100 0.278 0.000 0.977 196 R CB 2.620 33.025 30.300 0.174 0.000 1.168 196 R HN 0.306 nan 8.270 nan 0.000 0.482 197 V N 1.668 121.712 119.914 0.217 0.000 2.407 197 V HA 0.132 4.252 4.120 0.000 0.000 0.278 197 V C 0.187 176.317 176.094 0.058 0.000 1.037 197 V CA -0.420 61.915 62.300 0.058 0.000 0.900 197 V CB 1.322 33.112 31.823 -0.054 0.000 0.983 197 V HN 0.699 nan 8.190 nan 0.000 0.459 198 E N 3.625 123.841 120.200 0.027 0.000 2.259 198 E HA 0.473 4.824 4.350 0.000 0.000 0.281 198 E C 0.873 177.488 176.600 0.026 0.000 1.027 198 E CA 0.381 56.811 56.400 0.050 0.000 0.838 198 E CB 0.998 30.746 29.700 0.081 0.000 1.066 198 E HN 1.014 nan 8.360 nan 0.000 0.401 199 G N 4.204 113.017 108.800 0.023 0.000 2.246 199 G HA2 -0.260 3.700 3.960 0.000 0.000 0.273 199 G HA3 -0.260 3.700 3.960 0.000 0.000 0.273 199 G C -0.329 174.553 174.900 -0.030 0.000 1.055 199 G CA 0.417 45.519 45.100 0.003 0.000 0.851 199 G HN 0.550 nan 8.290 nan 0.000 0.500 200 N N -0.364 118.321 118.700 -0.025 0.000 2.594 200 N HA 0.291 5.031 4.740 0.000 0.000 0.280 200 N C 1.204 176.705 175.510 -0.016 0.000 1.156 200 N CA -0.694 52.331 53.050 -0.042 0.000 0.831 200 N CB 0.892 39.333 38.487 -0.078 0.000 1.379 200 N HN 0.041 nan 8.380 nan 0.000 0.536 201 L N 1.940 123.155 121.223 -0.013 0.000 2.549 201 L HA 0.060 4.400 4.340 0.000 0.000 0.229 201 L C 1.806 178.674 176.870 -0.004 0.000 1.158 201 L CA 0.678 55.518 54.840 -0.000 0.000 0.842 201 L CB 0.045 42.101 42.059 -0.006 0.000 0.952 201 L HN 0.301 nan 8.230 nan 0.000 0.452 202 R N 0.207 120.693 120.500 -0.023 0.000 2.317 202 R HA 0.214 4.554 4.340 0.000 0.000 0.208 202 R C 0.842 177.116 176.300 -0.043 0.000 0.914 202 R CA -0.043 56.038 56.100 -0.032 0.000 1.060 202 R CB 0.137 30.410 30.300 -0.044 0.000 1.015 202 R HN 0.168 nan 8.270 nan 0.000 0.498 203 A N 2.103 124.897 122.820 -0.042 0.000 2.511 203 A HA 0.024 4.344 4.320 0.000 0.000 0.242 203 A C -0.202 177.327 177.584 -0.091 0.000 1.069 203 A CA 0.386 52.362 52.037 -0.102 0.000 0.763 203 A CB 0.212 19.152 19.000 -0.100 0.000 1.001 203 A HN 0.215 nan 8.150 nan 0.000 0.498 204 E N 0.424 120.509 120.200 -0.191 0.000 2.238 204 E HA 0.473 4.823 4.350 0.000 0.000 0.267 204 E C -1.813 174.626 176.600 -0.268 0.000 0.887 204 E CA -0.319 56.016 56.400 -0.109 0.000 0.769 204 E CB 1.807 31.476 29.700 -0.052 0.000 1.187 204 E HN 0.653 nan 8.360 nan 0.000 0.416 205 Y N 1.511 121.801 120.300 -0.017 0.000 2.335 205 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 205 Y C -0.468 175.462 175.900 0.051 0.000 0.977 205 Y CA -0.970 57.129 58.100 -0.003 0.000 1.114 205 Y CB 1.248 39.579 38.460 -0.216 0.000 1.182 205 Y HN 0.337 nan 8.280 nan 0.000 0.463 206 L N 4.522 125.907 121.223 0.269 0.000 2.313 206 L HA 0.523 4.864 4.340 0.000 0.000 0.283 206 L C -1.068 175.980 176.870 0.298 0.000 1.013 206 L CA -0.490 54.472 54.840 0.203 0.000 0.816 206 L CB 1.067 43.192 42.059 0.110 0.000 1.236 206 L HN 0.509 nan 8.230 nan 0.000 0.419 207 D N 4.091 124.635 120.400 0.240 0.000 2.412 207 D HA 0.130 4.770 4.640 0.000 0.000 0.224 207 D C -0.714 175.680 176.300 0.157 0.000 1.093 207 D CA -0.088 54.072 54.000 0.266 0.000 0.850 207 D CB 1.229 42.178 40.800 0.248 0.000 1.046 207 D HN 0.542 nan 8.370 nan 0.000 0.507 208 D N 1.905 122.372 120.400 0.113 0.000 2.417 208 D HA -0.021 4.619 4.640 0.000 0.000 0.250 208 D C 1.098 177.339 176.300 -0.098 0.000 1.166 208 D CA 0.003 54.002 54.000 -0.001 0.000 0.881 208 D CB 0.908 41.685 40.800 -0.038 0.000 1.164 208 D HN 0.247 nan 8.370 nan 0.000 0.467 209 R N 2.866 123.302 120.500 -0.108 0.000 2.189 209 R HA -0.087 4.253 4.340 0.000 0.000 0.223 209 R C 1.281 177.344 176.300 -0.395 0.000 1.092 209 R CA 1.127 57.131 56.100 -0.159 0.000 0.989 209 R CB 0.169 30.428 30.300 -0.068 0.000 0.876 209 R HN 0.551 nan 8.270 nan 0.000 0.457 210 N N -1.314 117.152 118.700 -0.390 0.000 2.428 210 N HA -0.071 4.669 4.740 0.000 0.000 0.181 210 N C 1.473 176.612 175.510 -0.619 0.000 1.028 210 N CA 1.223 54.012 53.050 -0.436 0.000 0.877 210 N CB 0.333 38.691 38.487 -0.213 0.000 1.064 210 N HN 0.114 nan 8.380 nan 0.000 0.434 211 T N -2.563 111.727 114.554 -0.440 0.000 3.037 211 T HA 0.143 4.493 4.350 0.000 0.000 0.251 211 T C 0.336 174.963 174.700 -0.120 0.000 1.079 211 T CA -0.064 61.889 62.100 -0.245 0.000 1.067 211 T CB -0.225 68.582 68.868 -0.101 0.000 0.948 211 T HN 0.178 nan 8.240 nan 0.000 0.496 212 F N 0.377 120.336 119.950 0.015 0.000 2.871 212 F HA -0.184 4.343 4.527 0.000 0.000 0.326 212 F C 0.667 176.453 175.800 -0.024 0.000 0.675 212 F CA 0.001 58.016 58.000 0.025 0.000 1.188 212 F CB -2.198 36.812 39.000 0.017 0.000 1.567 212 F HN 0.247 nan 8.300 nan 0.000 0.325 213 R N 0.124 120.656 120.500 0.054 0.000 2.582 213 R HA 0.448 4.788 4.340 0.000 0.000 0.271 213 R C 0.111 176.420 176.300 0.014 0.000 1.078 213 R CA -0.343 55.713 56.100 -0.073 0.000 1.127 213 R CB 0.458 30.714 30.300 -0.073 0.000 1.038 213 R HN 0.374 nan 8.270 nan 0.000 0.500 214 H N -0.321 118.660 119.070 -0.148 0.000 2.472 214 H HA 0.351 4.907 4.556 0.000 0.000 0.335 214 H C -0.140 175.073 175.328 -0.191 0.000 1.136 214 H CA -0.723 55.126 56.048 -0.332 0.000 1.264 214 H CB 1.647 30.869 29.762 -0.900 0.000 1.486 214 H HN 0.650 nan 8.280 nan 0.000 0.517 215 S N 1.372 117.124 115.700 0.085 0.000 2.596 215 S HA 0.485 4.955 4.470 0.000 0.000 0.270 215 S C -1.409 173.250 174.600 0.098 0.000 1.155 215 S CA -0.939 57.297 58.200 0.060 0.000 0.827 215 S CB 1.887 65.097 63.200 0.016 0.000 1.130 215 S HN 0.436 nan 8.310 nan 0.000 0.467 216 V N 1.147 121.050 119.914 -0.019 0.000 2.588 216 V HA 0.873 4.993 4.120 0.000 0.000 0.304 216 V C -1.085 174.925 176.094 -0.139 0.000 1.042 216 V CA -0.480 61.681 62.300 -0.231 0.000 0.877 216 V CB 1.387 32.996 31.823 -0.357 0.000 0.996 216 V HN 1.144 nan 8.190 nan 0.000 0.425 217 V N 7.517 127.321 119.914 -0.184 0.000 2.735 217 V HA 0.891 5.011 4.120 0.000 0.000 0.310 217 V C -0.875 175.151 176.094 -0.113 0.000 1.061 217 V CA 0.118 62.361 62.300 -0.095 0.000 0.913 217 V CB 2.266 34.048 31.823 -0.069 0.000 1.005 217 V HN 1.251 nan 8.190 nan 0.000 0.428 218 V N 3.714 123.581 119.914 -0.079 0.000 3.007 218 V HA 0.796 4.916 4.120 0.000 0.000 0.311 218 V C -2.937 173.110 176.094 -0.079 0.000 1.120 218 V CA -2.684 59.563 62.300 -0.088 0.000 0.980 218 V CB 1.855 33.617 31.823 -0.103 0.000 1.033 218 V HN 0.735 nan 8.190 nan 0.000 0.429 219 P HA 0.323 nan 4.420 nan 0.000 0.271 219 P C -0.387 176.860 177.300 -0.088 0.000 1.216 219 P CA -0.183 62.871 63.100 -0.078 0.000 0.776 219 P CB 0.376 32.033 31.700 -0.071 0.000 0.881 220 C N 3.540 122.784 119.300 -0.093 0.000 2.593 220 C HA 0.292 4.752 4.460 0.000 0.000 0.409 220 C C 0.764 175.694 174.990 -0.100 0.000 1.304 220 C CA -0.139 58.819 59.018 -0.100 0.000 2.007 220 C CB -0.724 26.951 27.740 -0.107 0.000 2.614 220 C HN 0.510 nan 8.230 nan 0.000 0.585 221 E N 2.263 122.400 120.200 -0.105 0.000 2.235 221 E HA 0.477 4.827 4.350 0.000 0.000 0.265 221 E C -2.324 174.212 176.600 -0.107 0.000 0.940 221 E CA -1.780 54.560 56.400 -0.100 0.000 0.819 221 E CB 0.938 30.579 29.700 -0.099 0.000 1.206 221 E HN 0.407 nan 8.360 nan 0.000 0.409 222 P HA 0.198 nan 4.420 nan 0.000 0.272 222 P C -2.465 174.769 177.300 -0.110 0.000 1.230 222 P CA -1.058 61.983 63.100 -0.097 0.000 0.788 222 P CB -0.464 31.190 31.700 -0.077 0.000 0.949 223 P HA 0.085 nan 4.420 nan 0.000 0.266 223 P C -0.261 176.977 177.300 -0.103 0.000 1.195 223 P CA 0.337 63.354 63.100 -0.138 0.000 0.768 223 P CB 0.296 31.904 31.700 -0.153 0.000 0.838 224 E N 0.710 120.850 120.200 -0.100 0.000 2.404 224 E HA 0.107 4.457 4.350 0.000 0.000 0.261 224 E C -0.262 176.302 176.600 -0.060 0.000 1.074 224 E CA -0.245 56.111 56.400 -0.075 0.000 0.917 224 E CB 0.235 29.892 29.700 -0.071 0.000 0.965 224 E HN 0.115 nan 8.360 nan 0.000 0.433 225 V N 2.602 122.489 119.914 -0.045 0.000 2.644 225 V HA 0.153 4.273 4.120 0.000 0.000 0.305 225 V C 1.439 177.515 176.094 -0.029 0.000 1.053 225 V CA 1.631 63.912 62.300 -0.033 0.000 1.186 225 V CB -0.012 31.796 31.823 -0.025 0.000 0.895 225 V HN 0.970 nan 8.190 nan 0.000 0.490 226 G N 3.274 112.061 108.800 -0.022 0.000 2.132 226 G HA2 -0.198 3.762 3.960 0.000 0.000 0.234 226 G HA3 -0.198 3.762 3.960 0.000 0.000 0.234 226 G C 0.113 175.001 174.900 -0.020 0.000 0.989 226 G CA 0.226 45.317 45.100 -0.014 0.000 0.676 226 G HN 1.152 nan 8.290 nan 0.000 0.522 227 S N -1.106 114.571 115.700 -0.040 0.000 2.549 227 S HA 0.631 5.101 4.470 0.000 0.000 0.280 227 S C 0.037 174.585 174.600 -0.087 0.000 1.109 227 S CA -0.125 58.036 58.200 -0.064 0.000 0.905 227 S CB 1.554 64.693 63.200 -0.101 0.000 1.081 227 S HN 0.046 nan 8.310 nan 0.000 0.477 228 D N 1.127 121.460 120.400 -0.111 0.000 2.379 228 D HA 0.217 4.857 4.640 0.000 0.000 0.208 228 D C 0.572 176.599 176.300 -0.456 0.000 1.065 228 D CA 0.455 54.388 54.000 -0.112 0.000 0.848 228 D CB 0.185 41.078 40.800 0.155 0.000 0.949 228 D HN 0.622 nan 8.370 nan 0.000 0.509 229 C N -1.725 117.191 119.300 -0.641 0.000 3.323 229 C HA 0.747 5.207 4.460 0.000 0.000 0.324 229 C C -0.080 174.605 174.990 -0.507 0.000 1.428 229 C CA -0.726 57.761 59.018 -0.886 0.000 1.368 229 C CB 1.454 28.086 27.740 -1.847 0.000 1.731 229 C HN -0.047 nan 8.230 nan 0.000 0.455 230 T N 1.709 115.999 114.554 -0.439 0.000 2.867 230 T HA 0.682 5.032 4.350 0.000 0.000 0.282 230 T C -0.231 174.296 174.700 -0.288 0.000 1.000 230 T CA 0.050 61.976 62.100 -0.290 0.000 1.042 230 T CB 1.383 70.127 68.868 -0.206 0.000 0.973 230 T HN 0.879 nan 8.240 nan 0.000 0.465 231 T N 3.771 118.177 114.554 -0.246 0.000 2.824 231 T HA 0.544 4.894 4.350 0.000 0.000 0.282 231 T C -0.392 174.149 174.700 -0.265 0.000 0.993 231 T CA -0.676 61.290 62.100 -0.224 0.000 0.967 231 T CB 0.667 69.431 68.868 -0.173 0.000 0.960 231 T HN 0.309 nan 8.240 nan 0.000 0.441 232 I N 2.569 122.998 120.570 -0.234 0.000 2.460 232 I HA 0.346 4.516 4.170 0.000 0.000 0.298 232 I C 0.246 176.194 176.117 -0.281 0.000 0.989 232 I CA -0.729 60.358 61.300 -0.354 0.000 1.173 232 I CB 1.302 39.031 38.000 -0.452 0.000 1.338 232 I HN 0.698 nan 8.210 nan 0.000 0.456 233 H N 5.247 124.093 119.070 -0.374 0.000 2.541 233 H HA 0.402 4.958 4.556 0.000 0.000 0.316 233 H C -1.145 173.991 175.328 -0.320 0.000 1.043 233 H CA -0.495 55.409 56.048 -0.240 0.000 1.232 233 H CB 1.147 30.838 29.762 -0.118 0.000 1.406 233 H HN 0.365 nan 8.280 nan 0.000 0.469 234 Y N 1.572 121.957 120.300 0.141 0.000 2.419 234 Y HA 0.237 4.787 4.550 0.000 0.000 0.328 234 Y C 0.285 176.188 175.900 0.005 0.000 1.162 234 Y CA -0.758 57.359 58.100 0.029 0.000 1.174 234 Y CB 1.219 39.671 38.460 -0.013 0.000 1.228 234 Y HN 0.583 nan 8.280 nan 0.000 0.473 235 N N 0.632 119.386 118.700 0.089 0.000 2.258 235 N HA 0.372 5.112 4.740 0.000 0.000 0.299 235 N C -1.999 173.437 175.510 -0.124 0.000 1.047 235 N CA -0.813 52.266 53.050 0.048 0.000 0.814 235 N CB 1.565 40.079 38.487 0.045 0.000 1.413 235 N HN 0.415 nan 8.380 nan 0.000 0.478 236 Y N 1.528 121.867 120.300 0.065 0.000 2.331 236 Y HA 0.295 4.845 4.550 0.000 0.000 0.338 236 Y C 0.736 176.595 175.900 -0.069 0.000 0.992 236 Y CA -0.735 57.373 58.100 0.014 0.000 1.121 236 Y CB 1.260 39.727 38.460 0.012 0.000 1.184 236 Y HN 0.447 nan 8.280 nan 0.000 0.469 237 M N 1.683 121.298 119.600 0.024 0.000 2.383 237 M HA 0.207 4.687 4.480 0.000 0.000 0.247 237 M C -0.616 175.523 176.300 -0.267 0.000 1.117 237 M CA 0.135 55.368 55.300 -0.112 0.000 0.995 237 M CB -0.573 31.985 32.600 -0.070 0.000 1.480 237 M HN 0.510 nan 8.290 nan 0.000 0.485 238 C N -0.746 118.448 119.300 -0.176 0.000 2.994 238 C HA 0.553 5.013 4.460 0.000 0.000 0.304 238 C C -0.176 174.748 174.990 -0.111 0.000 1.273 238 C CA -1.115 57.788 59.018 -0.193 0.000 1.537 238 C CB 1.574 29.338 27.740 0.041 0.000 2.001 238 C HN 0.395 nan 8.230 nan 0.000 0.471 239 Y N 0.975 121.306 120.300 0.053 0.000 2.379 239 Y HA 0.079 4.629 4.550 0.000 0.000 0.337 239 Y C 1.831 177.770 175.900 0.066 0.000 1.238 239 Y CA 0.413 58.554 58.100 0.068 0.000 1.405 239 Y CB 0.750 39.266 38.460 0.093 0.000 1.310 239 Y HN 0.770 nan 8.280 nan 0.000 0.569 240 S N 0.315 116.149 115.700 0.224 0.000 2.419 240 S HA -0.205 4.265 4.470 0.000 0.000 0.235 240 S C 1.890 176.569 174.600 0.132 0.000 1.019 240 S CA 1.634 59.913 58.200 0.132 0.000 0.982 240 S CB -0.394 62.852 63.200 0.077 0.000 0.789 240 S HN 0.797 nan 8.310 nan 0.000 0.490 241 S N -0.355 115.435 115.700 0.150 0.000 2.562 241 S HA 0.089 4.559 4.470 0.000 0.000 0.221 241 S C 0.677 175.346 174.600 0.115 0.000 0.975 241 S CA -0.317 57.938 58.200 0.093 0.000 0.918 241 S CB -0.820 62.399 63.200 0.032 0.000 0.772 241 S HN 0.394 nan 8.310 nan 0.000 0.531 242 C N 3.588 123.003 119.300 0.192 0.000 2.517 242 C HA 0.178 4.638 4.460 0.000 0.000 0.403 242 C C 0.972 176.038 174.990 0.127 0.000 1.467 242 C CA -0.228 58.913 59.018 0.204 0.000 1.542 242 C CB -1.621 26.296 27.740 0.296 0.000 2.482 242 C HN 0.611 nan 8.230 nan 0.000 0.610 243 M N 3.410 123.064 119.600 0.091 0.000 2.239 243 M HA 0.262 4.742 4.480 0.000 0.000 0.348 243 M C 1.442 177.779 176.300 0.062 0.000 1.239 243 M CA 1.498 56.830 55.300 0.053 0.000 1.114 243 M CB 0.224 32.841 32.600 0.029 0.000 1.641 243 M HN 1.036 nan 8.290 nan 0.000 0.453 244 G N 1.994 110.819 108.800 0.042 0.000 2.205 244 G HA2 -0.216 3.744 3.960 0.000 0.000 0.261 244 G HA3 -0.216 3.744 3.960 0.000 0.000 0.261 244 G C 0.295 175.234 174.900 0.065 0.000 0.980 244 G CA 0.135 45.261 45.100 0.044 0.000 0.632 244 G HN 0.978 nan 8.290 nan 0.000 0.533 245 G N -0.984 107.869 108.800 0.089 0.000 3.414 245 G HA2 0.542 4.502 3.960 0.000 0.000 0.196 245 G HA3 0.542 4.502 3.960 0.000 0.000 0.196 245 G C 1.351 176.331 174.900 0.134 0.000 1.486 245 G CA 0.450 45.624 45.100 0.124 0.000 0.811 245 G HN 0.228 nan 8.290 nan 0.000 0.704 246 M N -0.252 119.454 119.600 0.176 0.000 2.202 246 M HA -0.033 4.447 4.480 0.000 0.000 0.262 246 M C 1.079 177.416 176.300 0.063 0.000 1.063 246 M CA 1.470 56.901 55.300 0.218 0.000 1.097 246 M CB -0.376 32.348 32.600 0.207 0.000 1.382 246 M HN 0.525 nan 8.290 nan 0.000 0.413 247 N N 0.654 119.382 118.700 0.047 0.000 2.740 247 N HA -0.212 4.528 4.740 0.000 0.000 0.248 247 N C -0.501 174.991 175.510 -0.030 0.000 1.062 247 N CA 0.897 53.941 53.050 -0.010 0.000 0.704 247 N CB -0.500 37.943 38.487 -0.074 0.000 0.968 247 N HN 0.482 nan 8.380 nan 0.000 0.547 248 R N -3.616 116.891 120.500 0.012 0.000 3.922 248 R HA -0.243 4.097 4.340 0.000 0.000 0.447 248 R C -0.545 175.754 176.300 -0.001 0.000 1.035 248 R CA 1.454 57.560 56.100 0.011 0.000 1.289 248 R CB -1.489 28.811 30.300 0.001 0.000 1.906 248 R HN 0.425 nan 8.270 nan 0.000 0.540 249 R N 1.801 122.284 120.500 -0.027 0.000 2.340 249 R HA 0.255 4.595 4.340 0.000 0.000 0.300 249 R C -2.258 174.106 176.300 0.106 0.000 1.069 249 R CA -1.766 54.316 56.100 -0.031 0.000 0.984 249 R CB 0.505 30.619 30.300 -0.310 0.000 1.003 249 R HN -0.129 nan 8.270 nan 0.000 0.459 250 P HA 0.057 nan 4.420 nan 0.000 0.271 250 P C -0.478 176.891 177.300 0.114 0.000 1.218 250 P CA -0.052 63.088 63.100 0.066 0.000 0.780 250 P CB 0.538 32.256 31.700 0.031 0.000 0.901 251 I N -0.841 119.729 120.570 -0.000 0.000 2.957 251 I HA 0.615 4.785 4.170 0.000 0.000 0.310 251 I C -1.057 174.983 176.117 -0.128 0.000 1.063 251 I CA -1.314 59.937 61.300 -0.082 0.000 1.033 251 I CB 1.706 39.594 38.000 -0.186 0.000 1.230 251 I HN 0.031 nan 8.210 nan 0.000 0.447 252 L N 2.010 123.139 121.223 -0.156 0.000 2.342 252 L HA 0.578 4.918 4.340 0.000 0.000 0.271 252 L C -0.341 176.350 176.870 -0.298 0.000 1.008 252 L CA -0.641 54.073 54.840 -0.210 0.000 0.818 252 L CB 2.120 44.098 42.059 -0.136 0.000 1.296 252 L HN 0.645 nan 8.230 nan 0.000 0.427 253 T N 3.007 117.241 114.554 -0.533 0.000 2.795 253 T HA 0.569 4.919 4.350 0.000 0.000 0.282 253 T C -0.106 174.316 174.700 -0.463 0.000 0.980 253 T CA -0.224 61.541 62.100 -0.559 0.000 1.012 253 T CB 0.894 69.248 68.868 -0.857 0.000 0.936 253 T HN 0.253 nan 8.240 nan 0.000 0.457 254 I N 4.368 124.802 120.570 -0.227 0.000 2.321 254 I HA 0.363 4.533 4.170 0.000 0.000 0.291 254 I C -0.332 175.777 176.117 -0.014 0.000 0.998 254 I CA -0.818 60.433 61.300 -0.081 0.000 1.227 254 I CB 1.056 39.029 38.000 -0.045 0.000 1.368 254 I HN 0.332 nan 8.210 nan 0.000 0.466 255 I N 5.772 126.411 120.570 0.115 0.000 2.339 255 I HA 0.293 4.463 4.170 0.000 0.000 0.290 255 I C 0.281 176.537 176.117 0.232 0.000 0.994 255 I CA -0.314 61.110 61.300 0.206 0.000 1.191 255 I CB 1.448 39.673 38.000 0.375 0.000 1.343 255 I HN 0.540 nan 8.210 nan 0.000 0.458 256 T N 4.324 118.944 114.554 0.109 0.000 2.792 256 T HA 0.593 4.943 4.350 0.000 0.000 0.280 256 T C -0.547 174.063 174.700 -0.150 0.000 0.990 256 T CA -0.749 61.362 62.100 0.018 0.000 0.960 256 T CB 2.054 70.928 68.868 0.010 0.000 0.939 256 T HN 0.292 nan 8.240 nan 0.000 0.439 257 L N 2.640 123.610 121.223 -0.421 0.000 2.290 257 L HA 0.549 4.889 4.340 0.000 0.000 0.284 257 L C -0.170 176.559 176.870 -0.234 0.000 1.078 257 L CA 0.246 54.771 54.840 -0.526 0.000 0.815 257 L CB 0.492 41.910 42.059 -1.069 0.000 1.162 257 L HN 0.784 nan 8.230 nan 0.000 0.435 258 E N 2.035 122.138 120.200 -0.161 0.000 2.343 258 E HA 0.324 4.674 4.350 0.000 0.000 0.270 258 E C -1.301 175.255 176.600 -0.072 0.000 0.895 258 E CA -0.905 55.445 56.400 -0.082 0.000 0.767 258 E CB 1.635 31.298 29.700 -0.062 0.000 1.248 258 E HN 0.705 nan 8.360 nan 0.000 0.440 259 D N -0.185 120.194 120.400 -0.035 0.000 2.447 259 D HA -0.021 4.619 4.640 0.000 0.000 0.265 259 D C 0.974 177.253 176.300 -0.035 0.000 1.250 259 D CA -0.331 53.650 54.000 -0.031 0.000 1.046 259 D CB 0.351 41.153 40.800 0.002 0.000 1.095 259 D HN 0.325 nan 8.370 nan 0.000 0.555 260 S N -1.325 114.356 115.700 -0.031 0.000 2.474 260 S HA -0.108 4.362 4.470 0.000 0.000 0.235 260 S C 1.583 176.169 174.600 -0.024 0.000 0.997 260 S CA 0.627 58.809 58.200 -0.031 0.000 0.949 260 S CB -0.532 62.651 63.200 -0.029 0.000 0.766 260 S HN 0.367 nan 8.310 nan 0.000 0.517 261 S N 0.475 116.164 115.700 -0.017 0.000 2.528 261 S HA 0.426 4.896 4.470 0.000 0.000 0.219 261 S C 1.482 176.072 174.600 -0.017 0.000 0.985 261 S CA 0.435 58.626 58.200 -0.014 0.000 0.914 261 S CB -0.013 63.182 63.200 -0.009 0.000 0.776 261 S HN 1.044 nan 8.310 nan 0.000 0.526 262 G N 2.043 110.831 108.800 -0.021 0.000 2.157 262 G HA2 -0.204 3.756 3.960 0.000 0.000 0.239 262 G HA3 -0.204 3.756 3.960 0.000 0.000 0.239 262 G C -0.232 174.657 174.900 -0.018 0.000 0.982 262 G CA -0.491 44.596 45.100 -0.023 0.000 0.650 262 G HN 0.431 nan 8.290 nan 0.000 0.527 263 N N 0.206 118.900 118.700 -0.011 0.000 2.508 263 N HA 0.365 5.105 4.740 0.000 0.000 0.264 263 N C 0.405 175.917 175.510 0.004 0.000 1.216 263 N CA -0.361 52.687 53.050 -0.004 0.000 0.943 263 N CB 1.501 39.992 38.487 0.006 0.000 1.113 263 N HN 0.386 nan 8.380 nan 0.000 0.447 264 L N 2.246 123.474 121.223 0.008 0.000 2.462 264 L HA 0.043 4.383 4.340 0.000 0.000 0.272 264 L C 0.640 177.567 176.870 0.094 0.000 1.166 264 L CA 0.562 55.421 54.840 0.030 0.000 0.880 264 L CB 0.094 42.156 42.059 0.005 0.000 1.142 264 L HN 0.553 nan 8.230 nan 0.000 0.473 265 L N 4.626 125.906 121.223 0.095 0.000 2.577 265 L HA 0.514 4.854 4.340 0.000 0.000 0.225 265 L C 0.917 177.906 176.870 0.198 0.000 1.053 265 L CA 0.306 55.242 54.840 0.160 0.000 0.866 265 L CB 0.081 42.210 42.059 0.116 0.000 1.132 265 L HN 0.804 nan 8.230 nan 0.000 0.486 266 G N 0.006 108.879 108.800 0.122 0.000 2.632 266 G HA2 0.563 4.523 3.960 0.000 0.000 0.292 266 G HA3 0.563 4.523 3.960 0.000 0.000 0.292 266 G C -1.908 173.149 174.900 0.262 0.000 1.465 266 G CA -0.471 44.761 45.100 0.220 0.000 0.824 266 G HN -0.113 nan 8.290 nan 0.000 0.509 267 R N 0.527 121.316 120.500 0.482 0.000 2.626 267 R HA 0.597 4.937 4.340 0.000 0.000 0.274 267 R C -2.190 174.357 176.300 0.411 0.000 1.031 267 R CA -0.623 55.720 56.100 0.405 0.000 0.898 267 R CB 2.536 33.001 30.300 0.274 0.000 1.222 267 R HN 0.586 nan 8.270 nan 0.000 0.455 268 D N 0.330 120.952 120.400 0.370 0.000 2.626 268 D HA 0.521 5.161 4.640 0.000 0.000 0.278 268 D C -1.664 174.782 176.300 0.244 0.000 1.211 268 D CA 0.006 54.160 54.000 0.257 0.000 0.903 268 D CB 2.425 43.321 40.800 0.160 0.000 1.408 268 D HN 0.582 nan 8.370 nan 0.000 0.454 269 S N -0.453 115.398 115.700 0.251 0.000 2.588 269 S HA 0.844 5.314 4.470 0.000 0.000 0.269 269 S C -1.404 173.400 174.600 0.340 0.000 1.157 269 S CA -0.936 57.376 58.200 0.187 0.000 0.824 269 S CB 1.393 64.628 63.200 0.058 0.000 1.126 269 S HN 0.557 nan 8.310 nan 0.000 0.464 270 F N -1.288 118.739 119.950 0.128 0.000 2.665 270 F HA 0.760 5.287 4.527 0.000 0.000 0.308 270 F C -0.675 175.139 175.800 0.023 0.000 1.112 270 F CA -0.992 57.073 58.000 0.109 0.000 0.972 270 F CB 1.012 40.116 39.000 0.174 0.000 1.295 270 F HN 0.843 nan 8.300 nan 0.000 0.440 271 E N 1.402 121.658 120.200 0.094 0.000 2.373 271 E HA 0.607 4.957 4.350 0.000 0.000 0.263 271 E C -1.513 175.046 176.600 -0.067 0.000 1.073 271 E CA -0.599 55.765 56.400 -0.059 0.000 0.894 271 E CB 1.466 31.118 29.700 -0.080 0.000 1.008 271 E HN 0.616 nan 8.360 nan 0.000 0.420 272 V N 3.977 123.772 119.914 -0.198 0.000 2.709 272 V HA 0.415 4.535 4.120 0.000 0.000 0.308 272 V C -0.495 175.399 176.094 -0.333 0.000 1.062 272 V CA -0.773 61.354 62.300 -0.288 0.000 0.901 272 V CB 1.807 33.367 31.823 -0.439 0.000 1.003 272 V HN 0.678 nan 8.190 nan 0.000 0.425 273 R N 3.213 123.464 120.500 -0.415 0.000 2.439 273 R HA 0.743 5.083 4.340 0.000 0.000 0.310 273 R C -1.762 174.452 176.300 -0.144 0.000 0.955 273 R CA -0.414 55.525 56.100 -0.268 0.000 0.853 273 R CB 1.927 32.041 30.300 -0.310 0.000 1.171 273 R HN 0.539 nan 8.270 nan 0.000 0.449 274 V N 5.365 125.251 119.914 -0.048 0.000 2.370 274 V HA 0.423 4.543 4.120 0.000 0.000 0.279 274 V C 0.127 176.370 176.094 0.247 0.000 1.029 274 V CA -0.484 61.847 62.300 0.053 0.000 0.870 274 V CB 0.484 32.316 31.823 0.016 0.000 0.984 274 V HN 1.002 nan 8.190 nan 0.000 0.451 275 C N 2.480 121.960 119.300 0.300 0.000 3.318 275 C HA 0.865 5.325 4.460 0.000 0.000 0.322 275 C C 1.372 176.551 174.990 0.316 0.000 1.398 275 C CA -0.188 59.018 59.018 0.313 0.000 1.339 275 C CB 1.315 29.173 27.740 0.195 0.000 1.668 275 C HN 0.886 nan 8.230 nan 0.000 0.462 276 A N -0.492 122.431 122.820 0.171 0.000 1.930 276 A HA 0.116 4.436 4.320 0.000 0.000 0.217 276 A C 1.162 178.815 177.584 0.115 0.000 1.175 276 A CA 1.874 53.998 52.037 0.144 0.000 0.627 276 A CB -0.521 18.486 19.000 0.011 0.000 0.815 276 A HN 1.468 nan 8.150 nan 0.000 0.443 277 C N 0.278 119.629 119.300 0.086 0.000 3.003 277 C HA 0.542 5.002 4.460 0.000 0.000 0.241 277 C C -1.774 173.247 174.990 0.052 0.000 1.224 277 C CA -1.624 57.428 59.018 0.056 0.000 1.560 277 C CB 0.172 27.926 27.740 0.023 0.000 1.768 277 C HN 0.329 nan 8.230 nan 0.000 0.440 278 P HA -0.053 nan 4.420 nan 0.000 0.216 278 P C 1.621 178.865 177.300 -0.094 0.000 1.150 278 P CA 1.890 65.044 63.100 0.091 0.000 0.837 278 P CB 0.128 31.918 31.700 0.149 0.000 0.786 279 G N -0.016 108.744 108.800 -0.066 0.000 2.421 279 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 279 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 279 G C 1.797 176.604 174.900 -0.154 0.000 1.171 279 G CA 0.609 45.642 45.100 -0.111 0.000 0.775 279 G HN 0.212 nan 8.290 nan 0.000 0.543 280 R N 0.292 120.732 120.500 -0.101 0.000 2.081 280 R HA -0.085 4.255 4.340 0.000 0.000 0.235 280 R C 2.003 178.219 176.300 -0.140 0.000 1.131 280 R CA 1.743 57.786 56.100 -0.095 0.000 0.960 280 R CB -0.295 29.976 30.300 -0.048 0.000 0.856 280 R HN 0.187 nan 8.270 nan 0.000 0.436 281 D N -0.094 120.216 120.400 -0.151 0.000 2.144 281 D HA -0.162 4.478 4.640 0.000 0.000 0.200 281 D C 1.904 177.925 176.300 -0.466 0.000 0.978 281 D CA 0.940 54.848 54.000 -0.154 0.000 0.833 281 D CB -0.214 40.621 40.800 0.058 0.000 0.961 281 D HN 0.268 nan 8.370 nan 0.000 0.470 282 R N 0.845 120.787 120.500 -0.930 0.000 2.073 282 R HA -0.065 4.275 4.340 0.000 0.000 0.234 282 R C 2.209 178.219 176.300 -0.482 0.000 1.134 282 R CA 1.041 56.422 56.100 -1.199 0.000 0.952 282 R CB 0.084 29.745 30.300 -1.065 0.000 0.850 282 R HN 0.064 nan 8.270 nan 0.000 0.433 283 R N -0.440 119.873 120.500 -0.313 0.000 2.083 283 R HA -0.112 4.228 4.340 0.000 0.000 0.237 283 R C 2.319 178.542 176.300 -0.129 0.000 1.137 283 R CA 2.201 58.197 56.100 -0.174 0.000 0.951 283 R CB -0.576 29.650 30.300 -0.124 0.000 0.851 283 R HN 0.325 nan 8.270 nan 0.000 0.434 284 T N 0.958 115.439 114.554 -0.121 0.000 2.652 284 T HA -0.154 4.196 4.350 0.000 0.000 0.267 284 T C 1.612 176.285 174.700 -0.045 0.000 1.039 284 T CA 1.458 63.518 62.100 -0.067 0.000 1.153 284 T CB -0.151 68.690 68.868 -0.045 0.000 0.863 284 T HN 0.396 nan 8.240 nan 0.000 0.428 285 E N 0.735 120.908 120.200 -0.045 0.000 2.150 285 E HA -0.108 4.242 4.350 0.000 0.000 0.193 285 E C 2.338 178.938 176.600 -0.000 0.000 0.985 285 E CA 0.782 57.194 56.400 0.021 0.000 0.814 285 E CB -0.071 29.714 29.700 0.143 0.000 0.752 285 E HN 0.598 nan 8.360 nan 0.000 0.466 286 E N 0.627 120.799 120.200 -0.047 0.000 2.152 286 E HA -0.196 4.154 4.350 0.000 0.000 0.192 286 E C 1.989 178.569 176.600 -0.032 0.000 0.983 286 E CA 0.813 57.187 56.400 -0.043 0.000 0.818 286 E CB 0.081 29.737 29.700 -0.074 0.000 0.758 286 E HN 0.109 nan 8.360 nan 0.000 0.467 287 E N 1.505 121.683 120.200 -0.037 0.000 2.047 287 E HA -0.186 4.164 4.350 0.000 0.000 0.191 287 E C 1.685 178.277 176.600 -0.015 0.000 0.987 287 E CA 1.392 57.776 56.400 -0.026 0.000 0.799 287 E CB -0.120 29.562 29.700 -0.029 0.000 0.752 287 E HN 0.077 nan 8.360 nan 0.000 0.449 288 N N 0.241 118.935 118.700 -0.010 0.000 2.137 288 N HA -0.178 4.562 4.740 0.000 0.000 0.190 288 N C 1.691 177.202 175.510 0.001 0.000 1.017 288 N CA 1.299 54.349 53.050 -0.001 0.000 0.859 288 N CB -0.484 38.008 38.487 0.008 0.000 1.002 288 N HN 0.248 nan 8.380 nan 0.000 0.428 289 L N 0.973 122.197 121.223 0.001 0.000 2.056 289 L HA -0.022 4.318 4.340 0.000 0.000 0.207 289 L C 1.317 178.186 176.870 -0.002 0.000 1.078 289 L CA 1.260 56.101 54.840 0.001 0.000 0.749 289 L CB -0.389 41.671 42.059 0.001 0.000 0.901 289 L HN 0.080 nan 8.230 nan 0.000 0.433 290 R N 0.000 120.496 120.500 -0.007 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 290 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535