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 2j20_1_B DATA FIRST_RESID 97 DATA SEQUENCE VPSQKTYQGS YGFRLGFLHS GTAKSVTCTY SPALNKLFCQ LAKTCPVQLW DATA SEQUENCE VDSTPPPGTR VRAMAIYKQS QHMTEVVRRC PHHERCSDSD GLAPPQHLIR DATA SEQUENCE VEGNLRAEYL DDRNTFRHSV VVPYEPPEVG SDCTTIHYNY MCYSSCMGGM DATA SEQUENCE NRRPILTIIT LEDSSGNLLG RDSFEVCVCA 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 0.000 176.093 176.094 -0.002 0.000 1.182 97 V CA 0.000 62.305 62.300 0.008 0.000 1.235 97 V CB 0.000 31.832 31.823 0.016 0.000 1.184 98 P HA 0.253 nan 4.420 nan 0.000 0.266 98 P C 0.095 177.390 177.300 -0.008 0.000 1.195 98 P CA 0.369 63.461 63.100 -0.014 0.000 0.768 98 P CB 0.588 32.274 31.700 -0.022 0.000 0.838 99 S N 1.358 117.054 115.700 -0.007 0.000 2.568 99 S HA 0.026 4.496 4.470 -0.000 0.000 0.282 99 S C 0.737 175.344 174.600 0.012 0.000 1.338 99 S CA -0.165 58.035 58.200 -0.000 0.000 1.045 99 S CB 0.197 63.392 63.200 -0.009 0.000 0.873 99 S HN 0.605 nan 8.310 nan 0.000 0.516 100 Q N 2.036 121.849 119.800 0.022 0.000 2.139 100 Q HA 0.287 4.627 4.340 -0.000 0.000 0.219 100 Q C -0.568 175.469 176.000 0.061 0.000 0.805 100 Q CA -0.690 55.135 55.803 0.035 0.000 1.024 100 Q CB 0.203 28.954 28.738 0.021 0.000 1.163 100 Q HN 0.331 nan 8.270 nan 0.000 0.485 101 K N 2.343 122.777 120.400 0.057 0.000 2.416 101 K HA 0.146 4.466 4.320 -0.000 0.000 0.283 101 K C -0.212 176.465 176.600 0.129 0.000 1.037 101 K CA 0.182 56.514 56.287 0.075 0.000 0.995 101 K CB 0.860 33.389 32.500 0.049 0.000 0.938 101 K HN 0.092 nan 8.250 nan 0.000 0.475 102 T N 3.165 117.802 114.554 0.139 0.000 2.928 102 T HA 0.005 4.355 4.350 -0.000 0.000 0.305 102 T C -0.424 174.428 174.700 0.255 0.000 1.035 102 T CA 0.454 62.660 62.100 0.178 0.000 1.145 102 T CB -0.114 68.835 68.868 0.135 0.000 0.963 102 T HN 0.382 nan 8.240 nan 0.000 0.545 103 Y N 2.359 122.729 120.300 0.117 0.000 2.294 103 Y HA 0.241 4.791 4.550 -0.000 0.000 0.329 103 Y C 0.760 176.755 175.900 0.159 0.000 1.135 103 Y CA -0.886 57.280 58.100 0.110 0.000 1.213 103 Y CB 0.795 39.310 38.460 0.092 0.000 1.141 103 Y HN 0.660 nan 8.280 nan 0.000 0.446 104 Q N 3.918 123.611 119.800 -0.177 0.000 2.172 104 Q HA 0.162 4.502 4.340 -0.000 0.000 0.200 104 Q C 1.201 176.984 176.000 -0.361 0.000 0.964 104 Q CA 1.066 56.780 55.803 -0.149 0.000 0.855 104 Q CB 0.116 28.805 28.738 -0.080 0.000 0.918 104 Q HN 1.039 nan 8.270 nan 0.000 0.444 105 G N 0.412 108.663 108.800 -0.915 0.000 2.697 105 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.240 105 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.240 105 G C 0.511 175.196 174.900 -0.358 0.000 1.346 105 G CA 0.013 44.605 45.100 -0.847 0.000 0.887 105 G HN 0.266 nan 8.290 nan 0.000 0.569 106 S N -0.831 114.673 115.700 -0.326 0.000 2.419 106 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 106 S C 1.688 175.965 174.600 -0.539 0.000 1.016 106 S CA 2.331 60.267 58.200 -0.441 0.000 0.974 106 S CB -0.228 62.613 63.200 -0.598 0.000 0.786 106 S HN 0.504 nan 8.310 nan 0.000 0.492 107 Y N 0.755 121.015 120.300 -0.066 0.000 2.457 107 Y HA 0.360 4.910 4.550 -0.000 0.000 0.263 107 Y C 1.592 177.496 175.900 0.007 0.000 1.164 107 Y CA -0.417 57.662 58.100 -0.036 0.000 1.274 107 Y CB -0.392 38.026 38.460 -0.069 0.000 1.097 107 Y HN 0.246 nan 8.280 nan 0.000 0.523 108 G N 1.189 110.028 108.800 0.064 0.000 2.333 108 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.296 108 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.296 108 G C -0.206 174.778 174.900 0.141 0.000 1.059 108 G CA -0.156 44.982 45.100 0.063 0.000 1.050 108 G HN 0.329 nan 8.290 nan 0.000 0.508 109 F N 2.401 122.356 119.950 0.009 0.000 2.456 109 F HA 0.709 5.236 4.527 -0.000 0.000 0.358 109 F C 0.721 176.556 175.800 0.059 0.000 1.095 109 F CA -0.717 57.307 58.000 0.040 0.000 1.216 109 F CB 0.648 39.657 39.000 0.015 0.000 1.125 109 F HN 0.600 nan 8.300 nan 0.000 0.549 110 R N 6.263 126.333 120.500 -0.716 0.000 2.690 110 R HA 0.452 4.792 4.340 -0.000 0.000 0.269 110 R C -2.226 173.766 176.300 -0.513 0.000 1.037 110 R CA -0.867 54.887 56.100 -0.577 0.000 0.877 110 R CB 0.609 30.791 30.300 -0.196 0.000 1.255 110 R HN 0.752 nan 8.270 nan 0.000 0.467 111 L N 0.227 121.247 121.223 -0.337 0.000 2.431 111 L HA 0.819 5.159 4.340 -0.000 0.000 0.260 111 L C 0.795 177.563 176.870 -0.170 0.000 1.098 111 L CA -0.636 54.046 54.840 -0.264 0.000 0.800 111 L CB 1.458 43.345 42.059 -0.287 0.000 1.210 111 L HN 0.936 nan 8.230 nan 0.000 0.465 112 G N 0.097 108.707 108.800 -0.317 0.000 2.659 112 G HA2 0.713 4.673 3.960 -0.000 0.000 0.296 112 G HA3 0.713 4.673 3.960 -0.000 0.000 0.296 112 G C -1.747 172.731 174.900 -0.703 0.000 1.369 112 G CA -0.313 44.668 45.100 -0.198 0.000 0.937 112 G HN 0.258 nan 8.290 nan 0.000 0.485 113 F N -0.252 119.550 119.950 -0.247 0.000 2.588 113 F HA 0.550 5.077 4.527 -0.000 0.000 0.314 113 F C 0.424 176.067 175.800 -0.262 0.000 1.069 113 F CA -0.887 56.917 58.000 -0.326 0.000 0.931 113 F CB 2.050 40.644 39.000 -0.676 0.000 1.260 113 F HN 0.208 nan 8.300 nan 0.000 0.465 114 L N 2.281 123.512 121.223 0.013 0.000 2.472 114 L HA 0.212 4.552 4.340 -0.000 0.000 0.260 114 L C -0.003 176.783 176.870 -0.140 0.000 1.209 114 L CA -0.444 54.387 54.840 -0.016 0.000 0.817 114 L CB 0.291 42.391 42.059 0.069 0.000 1.106 114 L HN 0.520 nan 8.230 nan 0.000 0.479 115 H N 1.130 120.283 119.070 0.139 0.000 2.746 115 H HA 0.170 4.726 4.556 -0.000 0.000 0.269 115 H C 0.103 175.488 175.328 0.094 0.000 1.248 115 H CA -0.234 55.888 56.048 0.123 0.000 1.258 115 H CB 1.100 30.919 29.762 0.095 0.000 1.441 115 H HN 0.577 nan 8.280 nan 0.000 0.508 116 S N 1.762 117.546 115.700 0.140 0.000 2.524 116 S HA 0.187 4.657 4.470 -0.000 0.000 0.216 116 S C 1.299 175.947 174.600 0.081 0.000 0.987 116 S CA 0.301 58.564 58.200 0.104 0.000 0.909 116 S CB 0.568 63.822 63.200 0.090 0.000 0.781 116 S HN 1.022 nan 8.310 nan 0.000 0.521 117 G N 1.499 110.348 108.800 0.082 0.000 2.796 117 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.571 117 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.571 117 G C 0.127 175.035 174.900 0.013 0.000 1.370 117 G CA -0.159 44.969 45.100 0.046 0.000 0.856 117 G HN 0.607 nan 8.290 nan 0.000 0.538 118 T N -2.287 112.260 114.554 -0.011 0.000 3.296 118 T HA 0.730 5.080 4.350 -0.000 0.000 0.285 118 T C 0.874 175.553 174.700 -0.035 0.000 1.014 118 T CA 1.276 63.349 62.100 -0.045 0.000 0.920 118 T CB 0.413 69.232 68.868 -0.081 0.000 1.143 118 T HN 2.212 nan 8.240 nan 0.000 0.522 119 A N 1.796 124.608 122.820 -0.012 0.000 2.498 119 A HA 0.360 4.680 4.320 -0.000 0.000 0.239 119 A C 1.646 179.225 177.584 -0.008 0.000 1.068 119 A CA -0.274 51.758 52.037 -0.007 0.000 0.766 119 A CB 0.295 19.298 19.000 0.005 0.000 1.003 119 A HN 0.532 nan 8.150 nan 0.000 0.497 120 K N 1.179 121.574 120.400 -0.008 0.000 2.228 120 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 120 K C 1.658 178.263 176.600 0.009 0.000 1.045 120 K CA 2.102 58.386 56.287 -0.004 0.000 0.931 120 K CB -0.125 32.373 32.500 -0.003 0.000 0.727 120 K HN 0.845 nan 8.250 nan 0.000 0.458 121 S N -0.276 115.432 115.700 0.013 0.000 2.558 121 S HA 0.042 4.512 4.470 -0.000 0.000 0.217 121 S C 0.720 175.338 174.600 0.030 0.000 0.975 121 S CA -0.320 57.893 58.200 0.022 0.000 0.912 121 S CB 0.108 63.320 63.200 0.021 0.000 0.776 121 S HN 0.101 nan 8.310 nan 0.000 0.526 122 V N 3.941 123.871 119.914 0.027 0.000 2.694 122 V HA 0.105 4.225 4.120 -0.000 0.000 0.306 122 V C 1.783 177.909 176.094 0.052 0.000 1.054 122 V CA 1.214 63.536 62.300 0.037 0.000 1.161 122 V CB 0.959 32.802 31.823 0.034 0.000 0.916 122 V HN 0.737 nan 8.190 nan 0.000 0.490 123 T N 2.196 116.785 114.554 0.058 0.000 3.054 123 T HA 0.109 4.459 4.350 -0.000 0.000 0.259 123 T C 0.461 175.217 174.700 0.092 0.000 1.092 123 T CA 0.527 62.669 62.100 0.071 0.000 1.121 123 T CB -0.078 68.824 68.868 0.057 0.000 0.912 123 T HN 0.719 nan 8.240 nan 0.000 0.489 124 C N 1.096 120.453 119.300 0.095 0.000 2.931 124 C HA 0.733 5.193 4.460 -0.000 0.000 0.370 124 C C -1.002 174.065 174.990 0.128 0.000 1.071 124 C CA -0.155 58.938 59.018 0.125 0.000 1.266 124 C CB 0.924 28.739 27.740 0.125 0.000 1.691 124 C HN 0.522 nan 8.230 nan 0.000 0.511 125 T N 3.839 118.491 114.554 0.164 0.000 2.982 125 T HA 0.584 4.934 4.350 -0.000 0.000 0.321 125 T C -2.023 172.805 174.700 0.214 0.000 1.229 125 T CA -0.196 61.995 62.100 0.152 0.000 1.044 125 T CB 1.348 70.263 68.868 0.078 0.000 1.184 125 T HN 0.815 nan 8.240 nan 0.000 0.477 126 Y N 2.942 123.246 120.300 0.007 0.000 2.377 126 Y HA 0.675 5.225 4.550 -0.000 0.000 0.339 126 Y C -0.161 175.714 175.900 -0.042 0.000 1.011 126 Y CA -0.709 57.327 58.100 -0.108 0.000 1.093 126 Y CB 1.874 40.116 38.460 -0.364 0.000 1.201 126 Y HN 0.544 nan 8.280 nan 0.000 0.455 127 S N 7.995 123.243 115.700 -0.754 0.000 2.461 127 S HA 0.383 4.853 4.470 -0.000 0.000 0.322 127 S C -2.179 171.873 174.600 -0.914 0.000 1.063 127 S CA -1.705 56.161 58.200 -0.557 0.000 1.120 127 S CB 0.953 64.064 63.200 -0.147 0.000 0.968 127 S HN 0.645 nan 8.310 nan 0.000 0.467 128 P HA 0.006 nan 4.420 nan 0.000 0.217 128 P C 1.378 178.598 177.300 -0.134 0.000 1.150 128 P CA 1.019 63.980 63.100 -0.231 0.000 0.832 128 P CB 0.106 31.839 31.700 0.056 0.000 0.787 129 A N -0.689 122.061 122.820 -0.115 0.000 1.933 129 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 129 A C 1.971 179.522 177.584 -0.055 0.000 1.175 129 A CA 1.504 53.507 52.037 -0.057 0.000 0.628 129 A CB -1.482 17.492 19.000 -0.043 0.000 0.814 129 A HN 0.170 nan 8.150 nan 0.000 0.444 130 L N -1.172 119.995 121.223 -0.093 0.000 2.640 130 L HA 0.162 4.502 4.340 -0.000 0.000 0.230 130 L C 0.799 177.622 176.870 -0.079 0.000 1.123 130 L CA 0.191 54.998 54.840 -0.056 0.000 0.900 130 L CB -0.342 41.715 42.059 -0.004 0.000 1.146 130 L HN 0.632 nan 8.230 nan 0.000 0.484 131 N N 1.938 120.551 118.700 -0.145 0.000 2.705 131 N HA -0.243 4.497 4.740 -0.000 0.000 0.255 131 N C -0.125 175.371 175.510 -0.023 0.000 1.008 131 N CA 0.446 53.480 53.050 -0.026 0.000 0.742 131 N CB -0.291 38.270 38.487 0.123 0.000 0.906 131 N HN 0.356 nan 8.380 nan 0.000 0.541 132 K N 1.361 121.598 120.400 -0.271 0.000 2.482 132 K HA 0.402 4.722 4.320 -0.000 0.000 0.251 132 K C -1.302 175.142 176.600 -0.261 0.000 0.936 132 K CA -0.799 55.361 56.287 -0.213 0.000 0.791 132 K CB 1.158 33.479 32.500 -0.299 0.000 1.213 132 K HN 0.141 nan 8.250 nan 0.000 0.428 133 L N 4.813 125.962 121.223 -0.124 0.000 2.289 133 L HA 0.528 4.868 4.340 -0.000 0.000 0.285 133 L C -1.622 175.101 176.870 -0.246 0.000 1.049 133 L CA 0.048 54.863 54.840 -0.041 0.000 0.804 133 L CB 0.503 42.596 42.059 0.056 0.000 1.195 133 L HN 0.505 nan 8.230 nan 0.000 0.428 134 F N 4.553 124.493 119.950 -0.017 0.000 2.444 134 F HA 0.617 5.144 4.527 -0.000 0.000 0.342 134 F C 0.226 176.031 175.800 0.008 0.000 1.121 134 F CA -0.535 57.455 58.000 -0.016 0.000 0.997 134 F CB 1.360 40.351 39.000 -0.016 0.000 1.130 134 F HN 0.677 nan 8.300 nan 0.000 0.454 135 C N 0.903 120.286 119.300 0.138 0.000 3.173 135 C HA 0.684 5.144 4.460 -0.000 0.000 0.310 135 C C -0.791 174.274 174.990 0.125 0.000 1.306 135 C CA -1.131 57.962 59.018 0.125 0.000 1.426 135 C CB 1.257 29.060 27.740 0.105 0.000 1.800 135 C HN 0.846 nan 8.230 nan 0.000 0.470 136 Q N 0.681 120.556 119.800 0.125 0.000 2.317 136 Q HA 0.469 4.809 4.340 -0.000 0.000 0.229 136 Q C -0.337 175.695 176.000 0.053 0.000 0.984 136 Q CA -0.704 55.177 55.803 0.131 0.000 0.911 136 Q CB 1.011 29.825 28.738 0.126 0.000 1.217 136 Q HN 0.712 nan 8.270 nan 0.000 0.501 137 L N 1.675 122.863 121.223 -0.058 0.000 2.628 137 L HA 0.002 4.342 4.340 -0.000 0.000 0.274 137 L C 0.410 177.221 176.870 -0.099 0.000 1.209 137 L CA 1.614 56.295 54.840 -0.266 0.000 0.930 137 L CB -0.283 41.374 42.059 -0.670 0.000 1.183 137 L HN 0.875 nan 8.230 nan 0.000 0.492 138 A N 2.628 125.415 122.820 -0.056 0.000 2.829 138 A HA -0.219 4.101 4.320 -0.000 0.000 0.267 138 A C 0.787 178.392 177.584 0.035 0.000 1.370 138 A CA 1.417 53.451 52.037 -0.004 0.000 0.900 138 A CB -2.042 16.936 19.000 -0.036 0.000 1.044 138 A HN 0.635 nan 8.150 nan 0.000 0.691 139 K N 0.395 120.831 120.400 0.060 0.000 2.090 139 K HA 0.477 4.797 4.320 -0.000 0.000 0.249 139 K C 0.376 177.022 176.600 0.077 0.000 0.995 139 K CA -0.132 56.190 56.287 0.059 0.000 0.914 139 K CB 0.277 32.815 32.500 0.063 0.000 1.057 139 K HN 0.314 nan 8.250 nan 0.000 0.462 140 T N 1.277 115.846 114.554 0.025 0.000 2.867 140 T HA 0.051 4.401 4.350 -0.000 0.000 0.297 140 T C -0.031 174.686 174.700 0.028 0.000 0.989 140 T CA 0.080 62.166 62.100 -0.024 0.000 1.159 140 T CB -0.293 68.465 68.868 -0.183 0.000 0.928 140 T HN 0.399 nan 8.240 nan 0.000 0.538 141 C N 7.620 126.994 119.300 0.123 0.000 2.335 141 C HA 0.397 4.857 4.460 -0.000 0.000 0.318 141 C C -2.324 172.803 174.990 0.227 0.000 1.150 141 C CA -1.802 57.351 59.018 0.225 0.000 1.466 141 C CB 0.184 28.181 27.740 0.428 0.000 2.024 141 C HN 0.628 nan 8.230 nan 0.000 0.429 142 P HA 0.342 nan 4.420 nan 0.000 0.282 142 P C -0.720 176.644 177.300 0.107 0.000 1.262 142 P CA 0.074 63.288 63.100 0.189 0.000 0.773 142 P CB 0.816 32.589 31.700 0.121 0.000 0.879 143 V N 4.652 124.596 119.914 0.050 0.000 2.483 143 V HA 0.259 4.379 4.120 -0.000 0.000 0.297 143 V C 0.032 176.003 176.094 -0.204 0.000 1.027 143 V CA -0.601 61.590 62.300 -0.181 0.000 0.855 143 V CB 1.601 33.463 31.823 0.065 0.000 0.995 143 V HN 0.457 nan 8.190 nan 0.000 0.424 144 Q N 4.414 124.010 119.800 -0.341 0.000 2.230 144 Q HA 0.690 5.030 4.340 -0.000 0.000 0.248 144 Q C -1.145 174.706 176.000 -0.247 0.000 0.915 144 Q CA -0.503 55.133 55.803 -0.278 0.000 0.900 144 Q CB 2.134 30.759 28.738 -0.190 0.000 1.229 144 Q HN 0.582 nan 8.270 nan 0.000 0.439 145 L N 1.991 123.056 121.223 -0.263 0.000 2.325 145 L HA 0.485 4.825 4.340 -0.000 0.000 0.281 145 L C -1.180 175.553 176.870 -0.227 0.000 1.004 145 L CA -0.643 54.154 54.840 -0.071 0.000 0.823 145 L CB 0.722 42.913 42.059 0.220 0.000 1.236 145 L HN 0.544 nan 8.230 nan 0.000 0.415 146 W N 3.712 124.965 121.300 -0.079 0.000 2.573 146 W HA 0.673 5.333 4.660 0.000 0.000 0.326 146 W C -0.443 176.088 176.519 0.020 0.000 1.049 146 W CA -0.695 56.630 57.345 -0.032 0.000 1.220 146 W CB 2.082 31.488 29.460 -0.091 0.000 1.373 146 W HN 0.202 nan 8.180 nan 0.000 0.507 147 V N -0.726 119.357 119.914 0.282 0.000 2.925 147 V HA 0.473 4.593 4.120 -0.000 0.000 0.311 147 V C -0.087 176.127 176.094 0.200 0.000 1.104 147 V CA -0.849 61.588 62.300 0.228 0.000 0.954 147 V CB 2.370 34.294 31.823 0.168 0.000 1.022 147 V HN 0.561 nan 8.190 nan 0.000 0.427 148 D N 1.828 122.326 120.400 0.164 0.000 2.194 148 D HA 0.073 4.713 4.640 -0.000 0.000 0.204 148 D C 0.962 177.337 176.300 0.124 0.000 0.964 148 D CA 1.785 55.860 54.000 0.125 0.000 0.846 148 D CB 0.437 41.285 40.800 0.081 0.000 0.962 148 D HN 0.885 nan 8.370 nan 0.000 0.490 149 S N -0.898 114.899 115.700 0.161 0.000 2.541 149 S HA 0.423 4.893 4.470 -0.000 0.000 0.280 149 S C -0.382 174.325 174.600 0.178 0.000 1.112 149 S CA -0.885 57.418 58.200 0.172 0.000 0.925 149 S CB 2.104 65.412 63.200 0.181 0.000 1.067 149 S HN -0.168 nan 8.310 nan 0.000 0.479 150 T N 5.043 119.656 114.554 0.098 0.000 2.817 150 T HA 0.325 4.675 4.350 -0.000 0.000 0.295 150 T C -1.932 172.653 174.700 -0.192 0.000 0.958 150 T CA -0.388 61.709 62.100 -0.004 0.000 1.157 150 T CB -0.091 68.806 68.868 0.048 0.000 0.898 150 T HN 0.578 nan 8.240 nan 0.000 0.536 151 P HA 0.304 nan 4.420 nan 0.000 0.274 151 P C -2.740 174.293 177.300 -0.444 0.000 1.246 151 P CA -1.729 60.737 63.100 -1.056 0.000 0.795 151 P CB -0.278 30.650 31.700 -1.287 0.000 1.006 152 P HA 0.222 nan 4.420 nan 0.000 0.269 152 P C -2.345 174.907 177.300 -0.081 0.000 1.215 152 P CA -0.956 62.066 63.100 -0.130 0.000 0.780 152 P CB -1.246 30.409 31.700 -0.075 0.000 0.898 153 P HA 0.124 nan 4.420 nan 0.000 0.268 153 P C 0.897 178.184 177.300 -0.022 0.000 1.204 153 P CA 1.110 64.202 63.100 -0.013 0.000 0.768 153 P CB 0.178 31.870 31.700 -0.013 0.000 0.842 154 G N 1.269 110.060 108.800 -0.015 0.000 2.213 154 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.226 154 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.226 154 G C 0.392 175.274 174.900 -0.030 0.000 0.992 154 G CA -0.144 44.943 45.100 -0.022 0.000 0.632 154 G HN 0.587 nan 8.290 nan 0.000 0.511 155 T N 2.313 116.843 114.554 -0.041 0.000 2.926 155 T HA 0.543 4.893 4.350 -0.000 0.000 0.307 155 T C 0.680 175.369 174.700 -0.018 0.000 1.059 155 T CA 0.301 62.352 62.100 -0.080 0.000 1.122 155 T CB 0.885 69.630 68.868 -0.205 0.000 0.972 155 T HN 0.442 nan 8.240 nan 0.000 0.545 156 R N 0.881 121.352 120.500 -0.047 0.000 2.912 156 R HA 0.746 5.086 4.340 -0.000 0.000 0.262 156 R C -1.460 174.818 176.300 -0.037 0.000 1.057 156 R CA -0.944 55.144 56.100 -0.020 0.000 0.981 156 R CB 1.911 32.192 30.300 -0.031 0.000 1.201 156 R HN 0.338 nan 8.270 nan 0.000 0.484 157 V N 1.642 121.555 119.914 -0.002 0.000 2.482 157 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 157 V C -0.362 175.760 176.094 0.046 0.000 1.026 157 V CA -0.789 61.522 62.300 0.019 0.000 0.856 157 V CB 1.682 33.565 31.823 0.098 0.000 1.001 157 V HN 0.604 nan 8.190 nan 0.000 0.424 158 R N 3.135 123.658 120.500 0.039 0.000 2.589 158 R HA 0.862 5.202 4.340 -0.000 0.000 0.293 158 R C -0.608 175.733 176.300 0.067 0.000 0.963 158 R CA -0.352 55.773 56.100 0.041 0.000 0.905 158 R CB 1.871 32.173 30.300 0.004 0.000 1.144 158 R HN 0.827 nan 8.270 nan 0.000 0.459 159 A N 4.822 127.668 122.820 0.043 0.000 2.355 159 A HA 0.642 4.962 4.320 -0.000 0.000 0.317 159 A C -1.054 176.487 177.584 -0.071 0.000 1.094 159 A CA -0.763 51.243 52.037 -0.052 0.000 0.764 159 A CB 1.511 20.367 19.000 -0.239 0.000 1.230 159 A HN 0.801 nan 8.150 nan 0.000 0.448 160 M N 2.308 121.849 119.600 -0.097 0.000 2.421 160 M HA 0.686 5.166 4.480 -0.000 0.000 0.287 160 M C -1.212 175.009 176.300 -0.131 0.000 1.183 160 M CA -0.494 54.751 55.300 -0.092 0.000 0.916 160 M CB 2.067 34.630 32.600 -0.063 0.000 1.701 160 M HN 0.956 nan 8.290 nan 0.000 0.470 161 A N 4.682 127.419 122.820 -0.139 0.000 2.324 161 A HA 0.889 5.209 4.320 -0.000 0.000 0.330 161 A C -0.960 176.495 177.584 -0.214 0.000 1.165 161 A CA -0.762 51.170 52.037 -0.175 0.000 0.813 161 A CB 0.714 19.621 19.000 -0.155 0.000 1.197 161 A HN 0.932 nan 8.150 nan 0.000 0.484 162 I N -1.964 118.472 120.570 -0.224 0.000 2.865 162 I HA 0.641 4.811 4.170 -0.000 0.000 0.302 162 I C -1.362 174.610 176.117 -0.243 0.000 1.140 162 I CA -1.102 60.070 61.300 -0.214 0.000 1.021 162 I CB 1.568 39.514 38.000 -0.090 0.000 1.233 162 I HN 0.538 nan 8.210 nan 0.000 0.427 163 Y N 2.638 122.934 120.300 -0.006 0.000 2.411 163 Y HA 0.174 4.724 4.550 -0.000 0.000 0.333 163 Y C 1.499 177.411 175.900 0.020 0.000 1.186 163 Y CA 0.026 58.134 58.100 0.014 0.000 1.381 163 Y CB 0.968 39.468 38.460 0.067 0.000 1.273 163 Y HN 0.658 nan 8.280 nan 0.000 0.546 164 K N 1.537 122.047 120.400 0.184 0.000 2.062 164 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 164 K C -0.139 176.525 176.600 0.107 0.000 1.051 164 K CA 0.758 57.105 56.287 0.100 0.000 0.941 164 K CB 0.110 32.647 32.500 0.063 0.000 0.719 164 K HN 0.737 nan 8.250 nan 0.000 0.440 165 Q N 1.031 120.920 119.800 0.149 0.000 2.311 165 Q HA -0.014 4.326 4.340 -0.000 0.000 0.272 165 Q C 1.067 177.096 176.000 0.048 0.000 1.012 165 Q CA 0.043 55.902 55.803 0.093 0.000 0.891 165 Q CB 1.429 30.243 28.738 0.126 0.000 1.201 165 Q HN 0.343 nan 8.270 nan 0.000 0.391 166 S N 2.040 117.742 115.700 0.003 0.000 2.402 166 S HA -0.329 4.141 4.470 -0.000 0.000 0.233 166 S C 1.614 176.176 174.600 -0.063 0.000 1.030 166 S CA 1.716 59.908 58.200 -0.014 0.000 1.003 166 S CB -0.275 62.914 63.200 -0.018 0.000 0.813 166 S HN 0.801 nan 8.310 nan 0.000 0.477 167 Q N 0.039 119.741 119.800 -0.165 0.000 2.369 167 Q HA -0.047 4.293 4.340 -0.000 0.000 0.206 167 Q C 1.285 177.052 176.000 -0.387 0.000 0.963 167 Q CA 1.315 56.938 55.803 -0.300 0.000 0.894 167 Q CB -0.421 28.056 28.738 -0.434 0.000 0.965 167 Q HN 0.707 nan 8.270 nan 0.000 0.475 168 H N 0.287 119.342 119.070 -0.025 0.000 2.986 168 H HA 0.193 4.749 4.556 -0.000 0.000 0.267 168 H C 1.909 177.298 175.328 0.101 0.000 1.072 168 H CA 0.649 56.663 56.048 -0.056 0.000 1.202 168 H CB 0.219 29.825 29.762 -0.261 0.000 1.535 168 H HN 0.481 nan 8.280 nan 0.000 0.522 169 M N 0.664 120.377 119.600 0.188 0.000 2.267 169 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 169 M C 1.753 178.134 176.300 0.136 0.000 1.063 169 M CA 2.063 57.467 55.300 0.173 0.000 1.090 169 M CB -0.913 31.743 32.600 0.093 0.000 1.392 169 M HN -0.005 nan 8.290 nan 0.000 0.422 170 T N -1.999 112.619 114.554 0.107 0.000 3.113 170 T HA 0.085 4.435 4.350 -0.000 0.000 0.256 170 T C 0.582 175.346 174.700 0.108 0.000 1.131 170 T CA 0.118 62.269 62.100 0.084 0.000 1.074 170 T CB -0.203 68.698 68.868 0.055 0.000 0.944 170 T HN 0.639 nan 8.240 nan 0.000 0.516 171 E N 1.504 121.807 120.200 0.171 0.000 2.259 171 E HA 0.359 4.709 4.350 -0.000 0.000 0.281 171 E C -0.693 176.025 176.600 0.197 0.000 1.027 171 E CA -0.634 55.876 56.400 0.184 0.000 0.838 171 E CB 1.145 30.962 29.700 0.195 0.000 1.066 171 E HN 0.082 nan 8.360 nan 0.000 0.401 172 V N 4.858 124.824 119.914 0.086 0.000 2.599 172 V HA -0.037 4.083 4.120 -0.000 0.000 0.300 172 V C 0.211 176.283 176.094 -0.036 0.000 1.034 172 V CA -0.138 62.143 62.300 -0.032 0.000 1.115 172 V CB 1.028 32.784 31.823 -0.111 0.000 0.934 172 V HN 0.473 nan 8.190 nan 0.000 0.485 173 V N 7.769 127.564 119.914 -0.199 0.000 2.455 173 V HA 0.434 4.554 4.120 -0.000 0.000 0.273 173 V C 0.455 176.458 176.094 -0.151 0.000 1.045 173 V CA -0.057 62.077 62.300 -0.277 0.000 0.976 173 V CB 0.488 32.015 31.823 -0.493 0.000 0.993 173 V HN 1.079 nan 8.190 nan 0.000 0.475 174 R N 3.987 124.481 120.500 -0.010 0.000 2.795 174 R HA 0.687 5.027 4.340 -0.000 0.000 0.268 174 R C -0.751 175.621 176.300 0.119 0.000 1.041 174 R CA -1.217 54.934 56.100 0.085 0.000 0.927 174 R CB 1.676 32.047 30.300 0.118 0.000 1.235 174 R HN 0.405 nan 8.270 nan 0.000 0.463 175 R N 0.245 120.832 120.500 0.145 0.000 2.641 175 R HA 0.189 4.529 4.340 -0.000 0.000 0.269 175 R C 0.411 176.799 176.300 0.148 0.000 1.074 175 R CA -0.149 56.034 56.100 0.138 0.000 1.133 175 R CB 0.438 30.814 30.300 0.126 0.000 1.029 175 R HN 0.795 nan 8.270 nan 0.000 0.488 176 C N 1.109 120.517 119.300 0.181 0.000 2.705 176 C HA 0.216 4.676 4.460 -0.000 0.000 0.365 176 C C -1.147 173.923 174.990 0.133 0.000 1.353 176 C CA -1.543 57.575 59.018 0.167 0.000 2.339 176 C CB 0.367 28.235 27.740 0.214 0.000 2.576 176 C HN 0.613 nan 8.230 nan 0.000 0.716 177 P HA -0.160 nan 4.420 nan 0.000 0.217 177 P C 1.325 178.673 177.300 0.079 0.000 1.148 177 P CA 2.193 65.341 63.100 0.080 0.000 0.828 177 P CB -0.251 31.491 31.700 0.069 0.000 0.783 178 H N -1.468 117.596 119.070 -0.010 0.000 2.329 178 H HA -0.042 4.514 4.556 -0.000 0.000 0.306 178 H C 1.867 177.135 175.328 -0.100 0.000 1.062 178 H CA 1.785 57.779 56.048 -0.089 0.000 1.364 178 H CB -0.802 28.847 29.762 -0.190 0.000 1.409 178 H HN 0.172 nan 8.280 nan 0.000 0.519 179 H N -0.248 118.707 119.070 -0.193 0.000 2.457 179 H HA -0.048 4.508 4.556 -0.000 0.000 0.294 179 H C 1.944 177.182 175.328 -0.149 0.000 1.064 179 H CA 1.220 57.120 56.048 -0.248 0.000 1.330 179 H CB 0.146 29.879 29.762 -0.049 0.000 1.395 179 H HN 0.738 nan 8.280 nan 0.000 0.541 180 E N 1.225 121.444 120.200 0.032 0.000 2.409 180 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 180 E C 1.127 177.713 176.600 -0.025 0.000 1.024 180 E CA 0.650 57.062 56.400 0.021 0.000 0.861 180 E CB 0.145 29.874 29.700 0.049 0.000 0.788 180 E HN 0.404 nan 8.360 nan 0.000 0.521 181 R N -0.353 120.104 120.500 -0.072 0.000 2.546 181 R HA 0.267 4.607 4.340 -0.000 0.000 0.320 181 R C 0.404 176.640 176.300 -0.106 0.000 1.021 181 R CA -0.225 55.833 56.100 -0.071 0.000 1.088 181 R CB 0.361 30.634 30.300 -0.044 0.000 1.278 181 R HN 0.177 nan 8.270 nan 0.000 0.557 182 C N 0.527 119.742 119.300 -0.142 0.000 2.697 182 C HA 0.113 4.573 4.460 -0.000 0.000 0.267 182 C C 0.888 175.847 174.990 -0.051 0.000 1.278 182 C CA 0.157 59.101 59.018 -0.123 0.000 1.708 182 C CB -0.812 26.842 27.740 -0.144 0.000 1.860 182 C HN 0.550 nan 8.230 nan 0.000 0.589 183 S N 1.710 117.383 115.700 -0.045 0.000 3.614 183 S HA -0.185 4.285 4.470 -0.000 0.000 0.360 183 S C 0.231 174.813 174.600 -0.029 0.000 1.023 183 S CA 1.175 59.355 58.200 -0.034 0.000 1.114 183 S CB -1.068 62.118 63.200 -0.023 0.000 0.907 183 S HN 0.945 nan 8.310 nan 0.000 0.470 184 D N -0.392 119.988 120.400 -0.032 0.000 2.463 184 D HA 0.330 4.970 4.640 -0.000 0.000 0.224 184 D C 0.411 176.684 176.300 -0.046 0.000 1.174 184 D CA 0.018 54.003 54.000 -0.026 0.000 0.829 184 D CB 0.159 40.955 40.800 -0.007 0.000 0.993 184 D HN 0.302 nan 8.370 nan 0.000 0.497 185 S N 0.534 116.195 115.700 -0.065 0.000 2.589 185 S HA 0.114 4.584 4.470 -0.000 0.000 0.265 185 S C 0.622 175.174 174.600 -0.081 0.000 1.342 185 S CA -0.099 58.042 58.200 -0.098 0.000 1.005 185 S CB 0.699 63.826 63.200 -0.122 0.000 0.909 185 S HN 0.340 nan 8.310 nan 0.000 0.555 186 D N 0.049 120.390 120.400 -0.099 0.000 2.462 186 D HA 0.255 4.895 4.640 -0.000 0.000 0.221 186 D C 1.132 177.391 176.300 -0.068 0.000 1.173 186 D CA 0.491 54.451 54.000 -0.066 0.000 0.831 186 D CB -0.422 40.349 40.800 -0.048 0.000 1.001 186 D HN 0.858 nan 8.370 nan 0.000 0.499 187 G N 0.477 109.223 108.800 -0.090 0.000 2.268 187 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.240 187 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.240 187 G C 0.817 175.657 174.900 -0.100 0.000 1.010 187 G CA 0.473 45.526 45.100 -0.079 0.000 0.618 187 G HN 0.407 nan 8.290 nan 0.000 0.516 188 L N 0.256 121.399 121.223 -0.133 0.000 2.433 188 L HA 0.590 4.930 4.340 -0.000 0.000 0.200 188 L C 1.913 178.494 176.870 -0.480 0.000 1.059 188 L CA 0.677 55.429 54.840 -0.147 0.000 0.835 188 L CB -0.130 41.946 42.059 0.029 0.000 1.076 188 L HN 0.399 nan 8.230 nan 0.000 0.481 189 A N 1.285 123.646 122.820 -0.764 0.000 2.409 189 A HA 0.410 4.730 4.320 -0.000 0.000 0.267 189 A C -2.338 174.794 177.584 -0.754 0.000 1.127 189 A CA -1.060 50.165 52.037 -1.353 0.000 0.795 189 A CB -0.398 18.001 19.000 -1.002 0.000 1.061 189 A HN -0.043 nan 8.150 nan 0.000 0.502 190 P HA 0.107 nan 4.420 nan 0.000 0.269 190 P C -1.778 175.340 177.300 -0.304 0.000 1.209 190 P CA -1.120 61.700 63.100 -0.466 0.000 0.776 190 P CB 0.337 31.722 31.700 -0.526 0.000 0.876 191 P HA -0.145 nan 4.420 nan 0.000 0.225 191 P C 0.716 178.005 177.300 -0.017 0.000 1.148 191 P CA 1.472 64.519 63.100 -0.088 0.000 0.779 191 P CB 0.203 31.864 31.700 -0.065 0.000 0.780 192 Q N -1.458 118.347 119.800 0.009 0.000 2.389 192 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 192 Q C 0.879 176.972 176.000 0.156 0.000 0.944 192 Q CA 0.372 56.232 55.803 0.095 0.000 0.908 192 Q CB -0.567 28.241 28.738 0.117 0.000 1.002 192 Q HN 0.555 nan 8.270 nan 0.000 0.493 193 H N 0.392 119.393 119.070 -0.115 0.000 2.848 193 H HA -0.015 4.541 4.556 -0.000 0.000 0.317 193 H C 0.775 176.130 175.328 0.045 0.000 1.046 193 H CA -0.476 55.565 56.048 -0.011 0.000 1.470 193 H CB 1.260 31.001 29.762 -0.036 0.000 1.483 193 H HN 0.118 nan 8.280 nan 0.000 0.548 194 L N 5.143 126.456 121.223 0.149 0.000 2.044 194 L HA 0.030 4.370 4.340 -0.000 0.000 0.205 194 L C 0.540 177.424 176.870 0.023 0.000 1.075 194 L CA 1.592 56.480 54.840 0.080 0.000 0.747 194 L CB 0.151 42.249 42.059 0.065 0.000 0.903 194 L HN 0.487 nan 8.230 nan 0.000 0.435 195 I N 0.993 121.568 120.570 0.009 0.000 2.315 195 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 195 I C 0.007 176.206 176.117 0.137 0.000 1.006 195 I CA -0.313 60.922 61.300 -0.109 0.000 1.265 195 I CB 0.899 38.765 38.000 -0.223 0.000 1.387 195 I HN 0.123 nan 8.210 nan 0.000 0.475 196 R N 4.290 124.862 120.500 0.119 0.000 2.832 196 R HA 0.747 5.087 4.340 -0.000 0.000 0.271 196 R C -1.205 175.233 176.300 0.230 0.000 0.996 196 R CA -0.985 55.284 56.100 0.281 0.000 0.977 196 R CB 2.693 33.097 30.300 0.174 0.000 1.168 196 R HN 0.297 nan 8.270 nan 0.000 0.482 197 V N 1.322 121.352 119.914 0.193 0.000 2.435 197 V HA 0.197 4.317 4.120 -0.000 0.000 0.290 197 V C -0.054 176.061 176.094 0.035 0.000 1.030 197 V CA -0.531 61.779 62.300 0.018 0.000 0.881 197 V CB 1.532 33.293 31.823 -0.103 0.000 0.983 197 V HN 0.680 nan 8.190 nan 0.000 0.445 198 E N 3.059 123.264 120.200 0.008 0.000 2.249 198 E HA 0.489 4.839 4.350 -0.000 0.000 0.280 198 E C 0.821 177.428 176.600 0.011 0.000 1.016 198 E CA 0.359 56.782 56.400 0.037 0.000 0.830 198 E CB 1.214 30.957 29.700 0.072 0.000 1.081 198 E HN 1.025 nan 8.360 nan 0.000 0.395 199 G N 4.167 112.973 108.800 0.011 0.000 2.295 199 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.287 199 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.287 199 G C -0.307 174.564 174.900 -0.049 0.000 1.055 199 G CA 0.499 45.592 45.100 -0.011 0.000 0.922 199 G HN 0.508 nan 8.290 nan 0.000 0.503 200 N N -0.385 118.289 118.700 -0.044 0.000 2.594 200 N HA 0.273 5.013 4.740 -0.000 0.000 0.280 200 N C 1.190 176.679 175.510 -0.034 0.000 1.156 200 N CA -0.693 52.319 53.050 -0.063 0.000 0.831 200 N CB 0.950 39.376 38.487 -0.101 0.000 1.379 200 N HN 0.045 nan 8.380 nan 0.000 0.536 201 L N 2.065 123.269 121.223 -0.030 0.000 2.549 201 L HA 0.048 4.388 4.340 -0.000 0.000 0.229 201 L C 1.642 178.502 176.870 -0.017 0.000 1.158 201 L CA 0.790 55.621 54.840 -0.015 0.000 0.842 201 L CB 0.089 42.137 42.059 -0.018 0.000 0.952 201 L HN 0.306 nan 8.230 nan 0.000 0.452 202 R N -0.098 120.380 120.500 -0.036 0.000 2.334 202 R HA 0.233 4.573 4.340 -0.000 0.000 0.220 202 R C 0.749 177.018 176.300 -0.051 0.000 0.917 202 R CA -0.149 55.927 56.100 -0.041 0.000 1.073 202 R CB 0.198 30.466 30.300 -0.053 0.000 1.056 202 R HN 0.130 nan 8.270 nan 0.000 0.506 203 A N 1.956 124.745 122.820 -0.052 0.000 2.477 203 A HA 0.075 4.395 4.320 -0.000 0.000 0.246 203 A C -0.209 177.317 177.584 -0.097 0.000 1.078 203 A CA 0.273 52.245 52.037 -0.109 0.000 0.770 203 A CB 0.261 19.201 19.000 -0.099 0.000 1.011 203 A HN 0.218 nan 8.150 nan 0.000 0.494 204 E N 0.342 120.426 120.200 -0.194 0.000 2.266 204 E HA 0.467 4.817 4.350 -0.000 0.000 0.268 204 E C -1.844 174.595 176.600 -0.269 0.000 0.879 204 E CA -0.316 56.019 56.400 -0.109 0.000 0.762 204 E CB 1.871 31.540 29.700 -0.052 0.000 1.199 204 E HN 0.655 nan 8.360 nan 0.000 0.422 205 Y N 1.472 121.760 120.300 -0.020 0.000 2.352 205 Y HA 0.393 4.943 4.550 -0.000 0.000 0.339 205 Y C -0.423 175.506 175.900 0.048 0.000 0.992 205 Y CA -0.950 57.147 58.100 -0.005 0.000 1.100 205 Y CB 1.311 39.640 38.460 -0.220 0.000 1.192 205 Y HN 0.347 nan 8.280 nan 0.000 0.458 206 L N 3.368 124.749 121.223 0.264 0.000 2.346 206 L HA 0.566 4.905 4.340 -0.000 0.000 0.276 206 L C -1.377 175.669 176.870 0.293 0.000 1.006 206 L CA -0.422 54.542 54.840 0.207 0.000 0.817 206 L CB 1.578 43.703 42.059 0.111 0.000 1.272 206 L HN 0.551 nan 8.230 nan 0.000 0.421 207 D N 3.270 123.808 120.400 0.230 0.000 2.461 207 D HA 0.193 4.833 4.640 -0.000 0.000 0.240 207 D C -0.983 175.408 176.300 0.150 0.000 1.094 207 D CA -0.166 53.995 54.000 0.269 0.000 0.868 207 D CB 0.813 41.772 40.800 0.266 0.000 1.062 207 D HN 0.459 nan 8.370 nan 0.000 0.530 208 D N 1.740 122.199 120.400 0.098 0.000 2.434 208 D HA -0.049 4.591 4.640 -0.000 0.000 0.252 208 D C 1.149 177.372 176.300 -0.128 0.000 1.185 208 D CA 0.016 54.005 54.000 -0.018 0.000 0.886 208 D CB 0.815 41.585 40.800 -0.051 0.000 1.148 208 D HN 0.356 nan 8.370 nan 0.000 0.483 209 R N 3.115 123.537 120.500 -0.130 0.000 2.237 209 R HA -0.057 4.283 4.340 -0.000 0.000 0.219 209 R C 1.109 177.137 176.300 -0.453 0.000 1.080 209 R CA 1.170 57.151 56.100 -0.199 0.000 0.995 209 R CB -0.335 29.918 30.300 -0.079 0.000 0.875 209 R HN 0.398 nan 8.270 nan 0.000 0.462 210 N N -0.458 117.985 118.700 -0.429 0.000 2.511 210 N HA -0.053 4.687 4.740 -0.000 0.000 0.190 210 N C 1.077 176.217 175.510 -0.617 0.000 1.037 210 N CA 1.062 53.842 53.050 -0.450 0.000 0.895 210 N CB 0.216 38.573 38.487 -0.216 0.000 1.149 210 N HN 0.371 nan 8.380 nan 0.000 0.437 211 T N -2.203 112.103 114.554 -0.414 0.000 3.067 211 T HA 0.099 4.449 4.350 -0.000 0.000 0.257 211 T C 0.407 175.041 174.700 -0.110 0.000 1.105 211 T CA 0.120 62.086 62.100 -0.223 0.000 1.104 211 T CB -0.280 68.533 68.868 -0.091 0.000 0.925 211 T HN 0.218 nan 8.240 nan 0.000 0.498 212 F N 0.270 120.226 119.950 0.010 0.000 2.871 212 F HA -0.185 4.342 4.527 -0.000 0.000 0.326 212 F C 0.728 176.503 175.800 -0.042 0.000 0.675 212 F CA 0.054 58.063 58.000 0.015 0.000 1.188 212 F CB -2.135 36.868 39.000 0.005 0.000 1.567 212 F HN 0.245 nan 8.300 nan 0.000 0.325 213 R N 0.080 120.604 120.500 0.040 0.000 2.582 213 R HA 0.451 4.791 4.340 -0.000 0.000 0.271 213 R C 0.124 176.429 176.300 0.009 0.000 1.078 213 R CA -0.299 55.756 56.100 -0.074 0.000 1.127 213 R CB 0.468 30.730 30.300 -0.064 0.000 1.038 213 R HN 0.371 nan 8.270 nan 0.000 0.500 214 H N -0.433 118.556 119.070 -0.135 0.000 2.479 214 H HA 0.384 4.940 4.556 -0.000 0.000 0.335 214 H C -0.201 175.022 175.328 -0.174 0.000 1.142 214 H CA -0.738 55.127 56.048 -0.305 0.000 1.234 214 H CB 1.754 31.020 29.762 -0.827 0.000 1.503 214 H HN 0.661 nan 8.280 nan 0.000 0.510 215 S N 1.141 116.900 115.700 0.099 0.000 2.588 215 S HA 0.445 4.915 4.470 -0.000 0.000 0.269 215 S C -1.536 173.128 174.600 0.107 0.000 1.157 215 S CA -0.937 57.308 58.200 0.075 0.000 0.824 215 S CB 1.751 64.969 63.200 0.029 0.000 1.126 215 S HN 0.449 nan 8.310 nan 0.000 0.464 216 V N 1.161 121.066 119.914 -0.016 0.000 2.588 216 V HA 0.899 5.019 4.120 -0.000 0.000 0.304 216 V C -1.077 174.932 176.094 -0.141 0.000 1.042 216 V CA -0.447 61.698 62.300 -0.258 0.000 0.877 216 V CB 1.433 33.021 31.823 -0.392 0.000 0.996 216 V HN 1.250 nan 8.190 nan 0.000 0.425 217 V N 7.425 127.227 119.914 -0.187 0.000 2.789 217 V HA 0.894 5.014 4.120 -0.000 0.000 0.311 217 V C -0.829 175.201 176.094 -0.106 0.000 1.073 217 V CA 0.208 62.455 62.300 -0.089 0.000 0.921 217 V CB 2.254 34.042 31.823 -0.059 0.000 1.009 217 V HN 1.309 nan 8.190 nan 0.000 0.426 218 V N 3.551 123.425 119.914 -0.067 0.000 3.102 218 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 218 V C -2.940 173.121 176.094 -0.054 0.000 1.135 218 V CA -2.765 59.487 62.300 -0.080 0.000 1.022 218 V CB 1.861 33.620 31.823 -0.108 0.000 1.056 218 V HN 0.732 nan 8.190 nan 0.000 0.436 219 P HA 0.241 nan 4.420 nan 0.000 0.275 219 P C -1.413 175.860 177.300 -0.044 0.000 1.227 219 P CA 0.123 63.198 63.100 -0.043 0.000 0.781 219 P CB 0.110 31.774 31.700 -0.060 0.000 0.906 220 Y N 2.937 123.175 120.300 -0.104 0.000 2.359 220 Y HA 0.222 4.772 4.550 -0.000 0.000 0.334 220 Y C 0.060 175.894 175.900 -0.110 0.000 1.058 220 Y CA 0.259 58.292 58.100 -0.111 0.000 1.244 220 Y CB 0.527 38.908 38.460 -0.132 0.000 1.187 220 Y HN 0.293 nan 8.280 nan 0.000 0.510 221 E N 8.045 127.698 120.200 -0.911 0.000 2.199 221 E HA 0.353 4.703 4.350 -0.000 0.000 0.269 221 E C -2.625 173.397 176.600 -0.963 0.000 0.899 221 E CA -2.377 53.617 56.400 -0.677 0.000 0.772 221 E CB 1.635 31.101 29.700 -0.390 0.000 1.155 221 E HN 0.528 nan 8.360 nan 0.000 0.408 222 P HA 0.159 nan 4.420 nan 0.000 0.271 222 P C -2.443 174.702 177.300 -0.258 0.000 1.233 222 P CA -1.037 61.904 63.100 -0.265 0.000 0.789 222 P CB -0.218 31.446 31.700 -0.060 0.000 0.951 223 P HA 0.019 nan 4.420 nan 0.000 0.266 223 P C -0.142 177.074 177.300 -0.140 0.000 1.195 223 P CA 0.154 63.144 63.100 -0.184 0.000 0.768 223 P CB 0.247 31.849 31.700 -0.162 0.000 0.838 224 E N 1.276 121.392 120.200 -0.139 0.000 2.345 224 E HA 0.236 4.586 4.350 -0.000 0.000 0.259 224 E C -0.532 176.023 176.600 -0.075 0.000 1.117 224 E CA -0.962 55.376 56.400 -0.103 0.000 0.913 224 E CB 0.325 29.963 29.700 -0.104 0.000 1.057 224 E HN 0.032 nan 8.360 nan 0.000 0.432 225 V N 1.533 121.413 119.914 -0.056 0.000 2.681 225 V HA 0.116 4.236 4.120 -0.000 0.000 0.306 225 V C 1.465 177.538 176.094 -0.035 0.000 1.077 225 V CA 1.848 64.125 62.300 -0.038 0.000 1.224 225 V CB -0.080 31.725 31.823 -0.030 0.000 0.879 225 V HN 1.056 nan 8.190 nan 0.000 0.494 226 G N 3.402 112.188 108.800 -0.024 0.000 2.157 226 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 226 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 226 G C 0.213 175.101 174.900 -0.021 0.000 0.979 226 G CA 0.290 45.380 45.100 -0.016 0.000 0.650 226 G HN 1.143 nan 8.290 nan 0.000 0.529 227 S N -0.957 114.718 115.700 -0.042 0.000 2.548 227 S HA 0.637 5.107 4.470 -0.000 0.000 0.286 227 S C 0.020 174.571 174.600 -0.081 0.000 1.098 227 S CA -0.119 58.042 58.200 -0.066 0.000 0.930 227 S CB 1.622 64.756 63.200 -0.109 0.000 1.070 227 S HN 0.050 nan 8.310 nan 0.000 0.480 228 D N 1.094 121.432 120.400 -0.103 0.000 2.407 228 D HA 0.226 4.866 4.640 -0.000 0.000 0.208 228 D C 0.490 176.535 176.300 -0.425 0.000 1.083 228 D CA 0.417 54.356 54.000 -0.102 0.000 0.844 228 D CB 0.243 41.131 40.800 0.147 0.000 0.967 228 D HN 0.622 nan 8.370 nan 0.000 0.506 229 C N -1.703 117.222 119.300 -0.626 0.000 3.285 229 C HA 0.780 5.240 4.460 -0.000 0.000 0.320 229 C C -0.145 174.537 174.990 -0.514 0.000 1.411 229 C CA -0.690 57.802 59.018 -0.877 0.000 1.429 229 C CB 1.504 28.125 27.740 -1.865 0.000 1.812 229 C HN -0.034 nan 8.230 nan 0.000 0.454 230 T N 1.745 116.033 114.554 -0.445 0.000 2.859 230 T HA 0.689 5.039 4.350 -0.000 0.000 0.281 230 T C -0.268 174.247 174.700 -0.308 0.000 1.005 230 T CA 0.014 61.911 62.100 -0.338 0.000 1.025 230 T CB 1.465 70.131 68.868 -0.337 0.000 0.977 230 T HN 0.884 nan 8.240 nan 0.000 0.458 231 T N 3.126 117.510 114.554 -0.283 0.000 2.824 231 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 231 T C -0.284 174.231 174.700 -0.308 0.000 0.993 231 T CA -0.499 61.452 62.100 -0.248 0.000 0.967 231 T CB 0.757 69.508 68.868 -0.195 0.000 0.960 231 T HN 0.402 nan 8.240 nan 0.000 0.441 232 I N 2.203 122.620 120.570 -0.256 0.000 2.530 232 I HA 0.358 4.528 4.170 -0.000 0.000 0.297 232 I C -0.123 175.821 176.117 -0.289 0.000 1.011 232 I CA -0.885 60.190 61.300 -0.375 0.000 1.107 232 I CB 1.664 39.399 38.000 -0.441 0.000 1.285 232 I HN 0.622 nan 8.210 nan 0.000 0.436 233 H N 5.241 124.106 119.070 -0.342 0.000 2.541 233 H HA 0.381 4.937 4.556 -0.000 0.000 0.316 233 H C -1.301 173.871 175.328 -0.260 0.000 1.043 233 H CA -0.619 55.309 56.048 -0.199 0.000 1.232 233 H CB 1.088 30.788 29.762 -0.103 0.000 1.406 233 H HN 0.381 nan 8.280 nan 0.000 0.469 234 Y N 1.560 121.957 120.300 0.161 0.000 2.496 234 Y HA 0.252 4.802 4.550 -0.000 0.000 0.331 234 Y C 0.241 176.172 175.900 0.050 0.000 1.140 234 Y CA -0.721 57.417 58.100 0.063 0.000 1.166 234 Y CB 1.343 39.831 38.460 0.045 0.000 1.249 234 Y HN 0.592 nan 8.280 nan 0.000 0.479 235 N N 0.579 119.358 118.700 0.133 0.000 2.296 235 N HA 0.356 5.096 4.740 -0.000 0.000 0.294 235 N C -2.043 173.429 175.510 -0.064 0.000 1.033 235 N CA -0.782 52.322 53.050 0.091 0.000 0.839 235 N CB 1.587 40.113 38.487 0.064 0.000 1.395 235 N HN 0.413 nan 8.380 nan 0.000 0.479 236 Y N 1.731 122.069 120.300 0.063 0.000 2.331 236 Y HA 0.286 4.836 4.550 -0.000 0.000 0.338 236 Y C 0.706 176.563 175.900 -0.071 0.000 0.976 236 Y CA -0.763 57.345 58.100 0.013 0.000 1.137 236 Y CB 1.269 39.735 38.460 0.009 0.000 1.172 236 Y HN 0.442 nan 8.280 nan 0.000 0.478 237 M N 2.084 121.690 119.600 0.009 0.000 2.493 237 M HA 0.207 4.687 4.480 -0.000 0.000 0.244 237 M C -0.625 175.499 176.300 -0.294 0.000 1.182 237 M CA 0.234 55.460 55.300 -0.124 0.000 0.981 237 M CB -0.716 31.837 32.600 -0.077 0.000 1.551 237 M HN 0.516 nan 8.290 nan 0.000 0.476 238 C N -0.529 118.636 119.300 -0.227 0.000 2.985 238 C HA 0.541 5.001 4.460 -0.000 0.000 0.314 238 C C -0.535 174.372 174.990 -0.139 0.000 1.215 238 C CA -0.979 57.895 59.018 -0.241 0.000 1.414 238 C CB 1.590 29.333 27.740 0.004 0.000 1.842 238 C HN 0.409 nan 8.230 nan 0.000 0.477 239 Y N 1.301 121.626 120.300 0.040 0.000 2.326 239 Y HA 0.157 4.707 4.550 -0.000 0.000 0.333 239 Y C 1.768 177.709 175.900 0.068 0.000 1.240 239 Y CA 0.476 58.614 58.100 0.065 0.000 1.365 239 Y CB 0.834 39.351 38.460 0.094 0.000 1.289 239 Y HN 0.742 nan 8.280 nan 0.000 0.548 240 S N 0.215 116.051 115.700 0.226 0.000 2.419 240 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 240 S C 1.835 176.518 174.600 0.138 0.000 1.016 240 S CA 1.498 59.780 58.200 0.137 0.000 0.974 240 S CB -0.367 62.882 63.200 0.082 0.000 0.786 240 S HN 0.770 nan 8.310 nan 0.000 0.492 241 S N -0.323 115.472 115.700 0.157 0.000 2.593 241 S HA 0.109 4.579 4.470 -0.000 0.000 0.217 241 S C 0.639 175.311 174.600 0.120 0.000 0.966 241 S CA -0.386 57.875 58.200 0.100 0.000 0.914 241 S CB -0.810 62.415 63.200 0.042 0.000 0.776 241 S HN 0.378 nan 8.310 nan 0.000 0.523 242 C N 4.558 123.976 119.300 0.197 0.000 2.590 242 C HA 0.217 4.677 4.460 -0.000 0.000 0.411 242 C C 0.916 175.984 174.990 0.130 0.000 1.420 242 C CA -0.376 58.766 59.018 0.207 0.000 1.643 242 C CB -1.250 26.670 27.740 0.300 0.000 2.528 242 C HN 0.544 nan 8.230 nan 0.000 0.606 243 M N 3.218 122.875 119.600 0.095 0.000 2.245 243 M HA 0.237 4.717 4.480 -0.000 0.000 0.344 243 M C 1.442 177.782 176.300 0.068 0.000 1.170 243 M CA 0.926 56.261 55.300 0.058 0.000 1.135 243 M CB -0.461 32.160 32.600 0.034 0.000 1.574 243 M HN 1.080 nan 8.290 nan 0.000 0.452 244 G N 2.082 110.910 108.800 0.046 0.000 2.212 244 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.266 244 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.266 244 G C 0.494 175.435 174.900 0.068 0.000 0.978 244 G CA 0.525 45.654 45.100 0.048 0.000 0.632 244 G HN 1.034 nan 8.290 nan 0.000 0.537 245 G N -1.009 107.846 108.800 0.091 0.000 3.414 245 G HA2 0.551 4.511 3.960 -0.000 0.000 0.189 245 G HA3 0.551 4.511 3.960 -0.000 0.000 0.189 245 G C 1.329 176.309 174.900 0.133 0.000 1.329 245 G CA 0.382 45.557 45.100 0.126 0.000 0.851 245 G HN 0.231 nan 8.290 nan 0.000 0.671 246 M N 0.212 119.920 119.600 0.179 0.000 2.267 246 M HA -0.020 4.460 4.480 -0.000 0.000 0.263 246 M C 1.093 177.432 176.300 0.064 0.000 1.063 246 M CA 1.047 56.483 55.300 0.226 0.000 1.090 246 M CB -0.461 32.273 32.600 0.224 0.000 1.392 246 M HN 0.632 nan 8.290 nan 0.000 0.422 247 N N 1.344 120.075 118.700 0.052 0.000 2.705 247 N HA -0.245 4.495 4.740 -0.000 0.000 0.255 247 N C -0.548 174.951 175.510 -0.020 0.000 1.008 247 N CA 0.317 53.368 53.050 0.003 0.000 0.742 247 N CB -0.284 38.175 38.487 -0.046 0.000 0.906 247 N HN 0.504 nan 8.380 nan 0.000 0.541 248 R N -2.715 117.798 120.500 0.021 0.000 3.922 248 R HA -0.210 4.130 4.340 -0.000 0.000 0.447 248 R C -0.481 175.823 176.300 0.006 0.000 1.035 248 R CA 1.554 57.664 56.100 0.018 0.000 1.289 248 R CB -1.310 28.994 30.300 0.008 0.000 1.906 248 R HN 0.498 nan 8.270 nan 0.000 0.540 249 R N 2.307 122.794 120.500 -0.022 0.000 2.298 249 R HA 0.207 4.547 4.340 -0.000 0.000 0.310 249 R C -1.992 174.378 176.300 0.116 0.000 1.068 249 R CA -1.512 54.569 56.100 -0.031 0.000 0.957 249 R CB 0.497 30.599 30.300 -0.330 0.000 1.003 249 R HN -0.018 nan 8.270 nan 0.000 0.454 250 P HA 0.045 nan 4.420 nan 0.000 0.271 250 P C -0.463 176.904 177.300 0.112 0.000 1.218 250 P CA 0.096 63.238 63.100 0.070 0.000 0.780 250 P CB 0.678 32.398 31.700 0.033 0.000 0.901 251 I N -0.565 120.005 120.570 -0.002 0.000 2.957 251 I HA 0.620 4.790 4.170 -0.000 0.000 0.310 251 I C -0.924 175.115 176.117 -0.130 0.000 1.063 251 I CA -1.607 59.642 61.300 -0.085 0.000 1.033 251 I CB 1.934 39.821 38.000 -0.188 0.000 1.230 251 I HN 0.093 nan 8.210 nan 0.000 0.447 252 L N 2.060 123.187 121.223 -0.161 0.000 2.362 252 L HA 0.560 4.900 4.340 -0.000 0.000 0.271 252 L C -0.462 176.230 176.870 -0.297 0.000 1.002 252 L CA -0.578 54.136 54.840 -0.210 0.000 0.818 252 L CB 2.244 44.225 42.059 -0.131 0.000 1.298 252 L HN 0.659 nan 8.230 nan 0.000 0.420 253 T N 3.469 117.701 114.554 -0.538 0.000 2.767 253 T HA 0.578 4.928 4.350 -0.000 0.000 0.284 253 T C -0.137 174.291 174.700 -0.453 0.000 0.973 253 T CA -0.213 61.556 62.100 -0.550 0.000 0.996 253 T CB 0.913 69.269 68.868 -0.853 0.000 0.927 253 T HN 0.251 nan 8.240 nan 0.000 0.456 254 I N 4.448 124.891 120.570 -0.213 0.000 2.354 254 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 254 I C -0.424 175.697 176.117 0.006 0.000 0.989 254 I CA -0.840 60.421 61.300 -0.066 0.000 1.188 254 I CB 1.178 39.159 38.000 -0.031 0.000 1.342 254 I HN 0.329 nan 8.210 nan 0.000 0.457 255 I N 5.046 125.697 120.570 0.135 0.000 2.362 255 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 255 I C 0.220 176.488 176.117 0.251 0.000 0.994 255 I CA -0.226 61.207 61.300 0.222 0.000 1.158 255 I CB 1.471 39.703 38.000 0.386 0.000 1.315 255 I HN 0.472 nan 8.210 nan 0.000 0.451 256 T N 6.924 121.550 114.554 0.120 0.000 2.829 256 T HA 0.580 4.930 4.350 -0.000 0.000 0.280 256 T C -0.952 173.643 174.700 -0.175 0.000 0.999 256 T CA -0.495 61.615 62.100 0.017 0.000 0.983 256 T CB 1.228 70.105 68.868 0.015 0.000 0.968 256 T HN 0.354 nan 8.240 nan 0.000 0.446 257 L N 4.790 125.750 121.223 -0.439 0.000 2.275 257 L HA 0.613 4.953 4.340 -0.000 0.000 0.288 257 L C -0.330 176.385 176.870 -0.259 0.000 1.046 257 L CA 0.200 54.698 54.840 -0.570 0.000 0.805 257 L CB 0.827 42.240 42.059 -1.077 0.000 1.193 257 L HN 0.753 nan 8.230 nan 0.000 0.426 258 E N 1.999 122.093 120.200 -0.177 0.000 2.369 258 E HA 0.380 4.730 4.350 -0.000 0.000 0.270 258 E C -1.323 175.225 176.600 -0.087 0.000 0.909 258 E CA -0.933 55.411 56.400 -0.093 0.000 0.775 258 E CB 1.569 31.233 29.700 -0.059 0.000 1.270 258 E HN 0.678 nan 8.360 nan 0.000 0.445 259 D N -0.236 120.135 120.400 -0.049 0.000 2.447 259 D HA -0.014 4.626 4.640 -0.000 0.000 0.265 259 D C 0.988 177.266 176.300 -0.037 0.000 1.250 259 D CA -0.397 53.576 54.000 -0.044 0.000 1.046 259 D CB 0.311 41.103 40.800 -0.013 0.000 1.095 259 D HN 0.341 nan 8.370 nan 0.000 0.555 260 S N -1.293 114.389 115.700 -0.030 0.000 2.469 260 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 260 S C 1.553 176.142 174.600 -0.019 0.000 0.998 260 S CA 0.771 58.956 58.200 -0.024 0.000 0.957 260 S CB -0.564 62.623 63.200 -0.021 0.000 0.764 260 S HN 0.368 nan 8.310 nan 0.000 0.514 261 S N 0.331 116.022 115.700 -0.016 0.000 2.524 261 S HA 0.452 4.922 4.470 -0.000 0.000 0.216 261 S C 1.463 176.054 174.600 -0.015 0.000 0.987 261 S CA 0.396 58.589 58.200 -0.013 0.000 0.909 261 S CB 0.154 63.349 63.200 -0.009 0.000 0.781 261 S HN 1.041 nan 8.310 nan 0.000 0.521 262 G N 1.957 110.746 108.800 -0.018 0.000 2.163 262 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.213 262 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.213 262 G C -0.247 174.643 174.900 -0.016 0.000 0.991 262 G CA -0.574 44.515 45.100 -0.019 0.000 0.653 262 G HN 0.407 nan 8.290 nan 0.000 0.518 263 N N 0.262 118.956 118.700 -0.011 0.000 2.508 263 N HA 0.371 5.111 4.740 -0.000 0.000 0.264 263 N C 0.327 175.839 175.510 0.005 0.000 1.216 263 N CA -0.317 52.731 53.050 -0.003 0.000 0.943 263 N CB 1.522 40.012 38.487 0.005 0.000 1.113 263 N HN 0.354 nan 8.380 nan 0.000 0.447 264 L N 2.212 123.443 121.223 0.014 0.000 2.455 264 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 264 L C 0.670 177.607 176.870 0.111 0.000 1.174 264 L CA 0.556 55.422 54.840 0.043 0.000 0.869 264 L CB 0.165 42.241 42.059 0.029 0.000 1.130 264 L HN 0.558 nan 8.230 nan 0.000 0.474 265 L N 4.348 125.632 121.223 0.103 0.000 2.685 265 L HA 0.522 4.862 4.340 -0.000 0.000 0.235 265 L C 0.815 177.766 176.870 0.135 0.000 1.070 265 L CA 0.282 55.205 54.840 0.138 0.000 0.888 265 L CB 0.302 42.396 42.059 0.058 0.000 1.203 265 L HN 0.792 nan 8.230 nan 0.000 0.499 266 G N 0.050 108.905 108.800 0.091 0.000 2.632 266 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 266 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 266 G C -1.944 173.104 174.900 0.247 0.000 1.465 266 G CA -0.470 44.717 45.100 0.146 0.000 0.824 266 G HN -0.108 nan 8.290 nan 0.000 0.509 267 R N 0.430 121.209 120.500 0.465 0.000 2.604 267 R HA 0.592 4.932 4.340 -0.000 0.000 0.270 267 R C -2.289 174.255 176.300 0.407 0.000 1.052 267 R CA -0.614 55.734 56.100 0.413 0.000 0.902 267 R CB 2.573 33.047 30.300 0.289 0.000 1.233 267 R HN 0.605 nan 8.270 nan 0.000 0.455 268 D N 0.282 120.903 120.400 0.368 0.000 2.643 268 D HA 0.533 5.173 4.640 -0.000 0.000 0.283 268 D C -1.705 174.744 176.300 0.249 0.000 1.242 268 D CA 0.050 54.202 54.000 0.254 0.000 0.863 268 D CB 2.426 43.315 40.800 0.149 0.000 1.382 268 D HN 0.599 nan 8.370 nan 0.000 0.444 269 S N -0.467 115.389 115.700 0.260 0.000 2.587 269 S HA 0.833 5.303 4.470 -0.000 0.000 0.269 269 S C -1.469 173.338 174.600 0.346 0.000 1.154 269 S CA -0.936 57.385 58.200 0.202 0.000 0.824 269 S CB 1.355 64.595 63.200 0.067 0.000 1.118 269 S HN 0.599 nan 8.310 nan 0.000 0.462 270 F N -1.309 118.716 119.950 0.124 0.000 2.678 270 F HA 0.773 5.300 4.527 -0.000 0.000 0.308 270 F C -0.712 175.100 175.800 0.020 0.000 1.118 270 F CA -0.979 57.083 58.000 0.102 0.000 0.959 270 F CB 0.961 40.050 39.000 0.148 0.000 1.305 270 F HN 0.855 nan 8.300 nan 0.000 0.443 271 E N 1.253 121.506 120.200 0.087 0.000 2.374 271 E HA 0.666 5.016 4.350 -0.000 0.000 0.260 271 E C -1.525 175.025 176.600 -0.083 0.000 1.101 271 E CA -0.674 55.684 56.400 -0.069 0.000 0.907 271 E CB 1.565 31.218 29.700 -0.079 0.000 1.014 271 E HN 0.612 nan 8.360 nan 0.000 0.427 272 V N 2.723 122.513 119.914 -0.207 0.000 2.841 272 V HA 0.317 4.437 4.120 -0.000 0.000 0.310 272 V C -0.977 174.918 176.094 -0.331 0.000 1.090 272 V CA -0.983 61.141 62.300 -0.293 0.000 0.930 272 V CB 1.684 33.258 31.823 -0.415 0.000 1.014 272 V HN 0.863 nan 8.190 nan 0.000 0.425 273 C N 5.172 124.229 119.300 -0.404 0.000 2.383 273 C HA 0.740 5.200 4.460 -0.000 0.000 0.330 273 C C -0.438 174.474 174.990 -0.129 0.000 1.168 273 C CA -0.257 58.609 59.018 -0.253 0.000 1.374 273 C CB 0.361 27.920 27.740 -0.303 0.000 2.014 273 C HN 0.717 nan 8.230 nan 0.000 0.439 274 V N 7.019 126.905 119.914 -0.046 0.000 2.368 274 V HA 0.512 4.632 4.120 -0.000 0.000 0.266 274 V C 0.667 176.903 176.094 0.235 0.000 1.045 274 V CA -0.051 62.274 62.300 0.041 0.000 0.899 274 V CB -0.015 31.812 31.823 0.007 0.000 1.006 274 V HN 1.091 nan 8.190 nan 0.000 0.470 275 C N 2.609 122.073 119.300 0.274 0.000 3.285 275 C HA 0.895 5.355 4.460 -0.000 0.000 0.320 275 C C 1.522 176.694 174.990 0.303 0.000 1.411 275 C CA -0.212 58.985 59.018 0.298 0.000 1.429 275 C CB 1.367 29.227 27.740 0.199 0.000 1.812 275 C HN 0.807 nan 8.230 nan 0.000 0.454 276 A N -0.619 122.294 122.820 0.156 0.000 1.930 276 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 276 A C 1.150 178.799 177.584 0.108 0.000 1.175 276 A CA 1.817 53.931 52.037 0.128 0.000 0.627 276 A CB -0.528 18.465 19.000 -0.012 0.000 0.815 276 A HN 1.354 nan 8.150 nan 0.000 0.443 277 C N -0.079 119.270 119.300 0.081 0.000 3.002 277 C HA 0.556 5.016 4.460 -0.000 0.000 0.248 277 C C -1.829 173.188 174.990 0.045 0.000 1.153 277 C CA -1.602 57.448 59.018 0.054 0.000 1.502 277 C CB 0.093 27.845 27.740 0.021 0.000 1.805 277 C HN 0.308 nan 8.230 nan 0.000 0.450 278 P HA -0.090 nan 4.420 nan 0.000 0.216 278 P C 1.632 178.873 177.300 -0.098 0.000 1.153 278 P CA 2.129 65.278 63.100 0.080 0.000 0.858 278 P CB 0.158 31.945 31.700 0.145 0.000 0.789 279 G N -0.179 108.584 108.800 -0.063 0.000 2.433 279 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 279 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 279 G C 1.641 176.452 174.900 -0.150 0.000 1.186 279 G CA 0.631 45.669 45.100 -0.102 0.000 0.779 279 G HN 0.231 nan 8.290 nan 0.000 0.543 280 R N 0.172 120.609 120.500 -0.105 0.000 2.075 280 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 280 R C 2.214 178.423 176.300 -0.152 0.000 1.126 280 R CA 1.295 57.334 56.100 -0.102 0.000 0.963 280 R CB -0.213 30.054 30.300 -0.054 0.000 0.858 280 R HN 0.233 nan 8.270 nan 0.000 0.435 281 D N 0.129 120.427 120.400 -0.171 0.000 2.144 281 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 281 D C 1.830 177.806 176.300 -0.540 0.000 0.978 281 D CA 0.965 54.848 54.000 -0.194 0.000 0.833 281 D CB -0.143 40.664 40.800 0.012 0.000 0.961 281 D HN 0.168 nan 8.370 nan 0.000 0.470 282 R N 0.861 120.778 120.500 -0.971 0.000 2.073 282 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 282 R C 2.251 178.260 176.300 -0.486 0.000 1.134 282 R CA 0.973 56.343 56.100 -1.216 0.000 0.952 282 R CB 0.054 29.753 30.300 -1.001 0.000 0.850 282 R HN 0.022 nan 8.270 nan 0.000 0.433 283 R N -0.431 119.880 120.500 -0.315 0.000 2.103 283 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 283 R C 2.266 178.486 176.300 -0.133 0.000 1.142 283 R CA 2.279 58.273 56.100 -0.176 0.000 0.960 283 R CB -0.403 29.822 30.300 -0.125 0.000 0.858 283 R HN 0.336 nan 8.270 nan 0.000 0.439 284 T N 0.550 115.026 114.554 -0.130 0.000 2.643 284 T HA -0.155 4.195 4.350 -0.000 0.000 0.264 284 T C 1.552 176.221 174.700 -0.052 0.000 1.045 284 T CA 1.412 63.468 62.100 -0.073 0.000 1.155 284 T CB -0.193 68.644 68.868 -0.052 0.000 0.863 284 T HN 0.374 nan 8.240 nan 0.000 0.420 285 E N 0.734 120.904 120.200 -0.049 0.000 2.160 285 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 285 E C 2.355 178.955 176.600 -0.000 0.000 0.991 285 E CA 1.007 57.417 56.400 0.018 0.000 0.810 285 E CB -0.076 29.708 29.700 0.141 0.000 0.742 285 E HN 0.601 nan 8.360 nan 0.000 0.466 286 E N 0.397 120.569 120.200 -0.047 0.000 2.107 286 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 286 E C 2.014 178.595 176.600 -0.032 0.000 0.982 286 E CA 0.678 57.054 56.400 -0.040 0.000 0.809 286 E CB 0.043 29.702 29.700 -0.069 0.000 0.756 286 E HN 0.079 nan 8.360 nan 0.000 0.459 287 E N 1.722 121.899 120.200 -0.039 0.000 2.058 287 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 287 E C 1.693 178.283 176.600 -0.017 0.000 0.997 287 E CA 1.509 57.892 56.400 -0.029 0.000 0.801 287 E CB -0.189 29.491 29.700 -0.032 0.000 0.746 287 E HN 0.128 nan 8.360 nan 0.000 0.450 288 N N 0.527 119.220 118.700 -0.011 0.000 2.069 288 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 288 N C 2.037 177.546 175.510 -0.001 0.000 1.031 288 N CA 1.255 54.303 53.050 -0.003 0.000 0.852 288 N CB -0.649 37.842 38.487 0.006 0.000 1.018 288 N HN 0.266 nan 8.380 nan 0.000 0.423 289 L N 1.008 122.231 121.223 0.000 0.000 2.043 289 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 289 L C 1.618 178.487 176.870 -0.002 0.000 1.075 289 L CA 1.051 55.892 54.840 0.001 0.000 0.752 289 L CB -0.027 42.032 42.059 0.000 0.000 0.891 289 L HN 0.175 nan 8.230 nan 0.000 0.432 290 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