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 2wst_1_E DATA FIRST_RESID 116 DATA SEQUENCE LVYPTLWTGP APEANVTFSG ENSPSGILRL CLSRTGGTVI GTLSVQGSLT DATA SEQUENCE NPSTGQTLGM NLYFDADGNV LSESNLVRGS WGMKDQDTLV TPIANGQYLM DATA SEQUENCE PNLTAYPRLI QTLTSSYIYT QAHLDHNNSV VDIKIGLNTD LRPTAAYGLS DATA SEQUENCE FTMTFTNSPP TSFGTDLVQF GYLGQD 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 116 L HA 0.000 nan 4.340 nan 0.000 0.249 116 L C 0.000 176.562 176.870 -0.513 0.000 1.165 116 L CA 0.000 54.581 54.840 -0.431 0.000 0.813 116 L CB 0.000 41.695 42.059 -0.607 0.000 0.961 117 V N 3.260 122.885 119.914 -0.482 0.000 2.443 117 V HA 0.476 4.597 4.120 0.000 0.000 0.293 117 V C -0.611 175.240 176.094 -0.404 0.000 1.021 117 V CA -0.703 61.358 62.300 -0.398 0.000 0.848 117 V CB 1.363 33.059 31.823 -0.211 0.000 0.998 117 V HN 0.502 nan 8.190 nan 0.000 0.424 118 Y N 6.091 126.294 120.300 -0.163 0.000 2.314 118 Y HA 0.426 4.976 4.550 0.000 0.000 0.334 118 Y C -1.232 174.596 175.900 -0.120 0.000 1.266 118 Y CA -1.559 56.448 58.100 -0.156 0.000 1.391 118 Y CB 0.319 38.691 38.460 -0.147 0.000 1.306 118 Y HN 0.446 nan 8.280 nan 0.000 0.558 119 P HA 0.257 nan 4.420 nan 0.000 0.282 119 P C -1.118 176.130 177.300 -0.087 0.000 1.287 119 P CA -0.562 62.518 63.100 -0.034 0.000 0.792 119 P CB 0.908 32.593 31.700 -0.024 0.000 1.163 120 T N 0.527 114.960 114.554 -0.200 0.000 2.809 120 T HA 0.490 4.840 4.350 0.000 0.000 0.284 120 T C -0.085 174.389 174.700 -0.377 0.000 0.992 120 T CA -0.438 61.491 62.100 -0.285 0.000 0.957 120 T CB 0.406 69.031 68.868 -0.405 0.000 0.942 120 T HN 0.161 nan 8.240 nan 0.000 0.439 121 L N 4.490 125.520 121.223 -0.322 0.000 2.325 121 L HA 0.805 5.145 4.340 0.000 0.000 0.279 121 L C -0.565 176.044 176.870 -0.434 0.000 1.054 121 L CA -0.802 53.730 54.840 -0.513 0.000 0.804 121 L CB 0.998 42.741 42.059 -0.526 0.000 1.200 121 L HN 0.713 nan 8.230 nan 0.000 0.436 122 W N 0.879 121.715 121.300 -0.772 0.000 2.937 122 W HA 0.337 4.997 4.660 0.000 0.000 0.360 122 W C 0.186 176.610 176.519 -0.158 0.000 1.215 122 W CA -1.010 56.127 57.345 -0.346 0.000 1.183 122 W CB 0.370 29.755 29.460 -0.125 0.000 1.458 122 W HN 0.449 nan 8.180 nan 0.000 0.574 123 T N -0.438 114.251 114.554 0.226 0.000 3.129 123 T HA 0.461 4.811 4.350 0.000 0.000 0.251 123 T C 0.873 175.361 174.700 -0.352 0.000 1.117 123 T CA 0.884 63.036 62.100 0.087 0.000 1.034 123 T CB -0.869 68.080 68.868 0.135 0.000 0.968 123 T HN 2.053 nan 8.240 nan 0.000 0.526 124 G N 2.242 110.383 108.800 -1.099 0.000 2.699 124 G HA2 -0.044 3.916 3.960 0.000 0.000 0.686 124 G HA3 -0.044 3.916 3.960 0.000 0.000 0.686 124 G C -2.100 172.121 174.900 -1.132 0.000 1.301 124 G CA -0.412 43.775 45.100 -1.521 0.000 0.816 124 G HN 0.125 nan 8.290 nan 0.000 0.595 125 P HA 0.224 nan 4.420 nan 0.000 0.215 125 P C 0.848 177.999 177.300 -0.247 0.000 1.157 125 P CA 2.293 65.105 63.100 -0.480 0.000 0.856 125 P CB 0.343 31.865 31.700 -0.296 0.000 0.786 126 A N 0.827 123.513 122.820 -0.222 0.000 3.105 126 A HA 0.513 4.833 4.320 0.000 0.000 0.336 126 A C -2.296 175.209 177.584 -0.132 0.000 1.042 126 A CA -1.123 50.833 52.037 -0.135 0.000 0.851 126 A CB -0.250 18.695 19.000 -0.092 0.000 1.068 126 A HN 0.117 nan 8.150 nan 0.000 0.477 127 P HA 0.376 nan 4.420 nan 0.000 0.276 127 P C -0.151 177.102 177.300 -0.078 0.000 1.252 127 P CA -0.122 62.909 63.100 -0.115 0.000 0.802 127 P CB 1.072 32.705 31.700 -0.112 0.000 1.035 128 E N -0.216 119.946 120.200 -0.063 0.000 2.602 128 E HA 0.447 4.797 4.350 0.000 0.000 0.255 128 E C -0.034 176.536 176.600 -0.050 0.000 1.268 128 E CA -1.009 55.361 56.400 -0.050 0.000 1.007 128 E CB 0.426 30.102 29.700 -0.040 0.000 1.208 128 E HN 0.538 nan 8.360 nan 0.000 0.584 129 A N 2.286 125.079 122.820 -0.046 0.000 2.563 129 A HA -0.071 4.249 4.320 0.000 0.000 0.256 129 A C 0.286 177.834 177.584 -0.062 0.000 1.056 129 A CA 0.314 52.318 52.037 -0.054 0.000 0.775 129 A CB -0.580 18.394 19.000 -0.043 0.000 0.973 129 A HN 0.620 nan 8.150 nan 0.000 0.516 130 N N 1.301 119.952 118.700 -0.082 0.000 2.167 130 N HA 0.185 4.925 4.740 0.000 0.000 0.234 130 N C -0.767 174.666 175.510 -0.128 0.000 1.312 130 N CA 0.242 53.245 53.050 -0.079 0.000 0.861 130 N CB 0.486 38.945 38.487 -0.047 0.000 1.217 130 N HN 0.499 nan 8.380 nan 0.000 0.504 131 V N 1.087 120.877 119.914 -0.206 0.000 2.686 131 V HA 0.667 4.787 4.120 0.000 0.000 0.306 131 V C -1.101 174.711 176.094 -0.470 0.000 1.065 131 V CA -0.364 61.731 62.300 -0.343 0.000 0.894 131 V CB 1.809 33.374 31.823 -0.430 0.000 1.004 131 V HN 0.373 nan 8.190 nan 0.000 0.424 132 T N 4.160 118.480 114.554 -0.389 0.000 2.795 132 T HA 0.681 5.031 4.350 0.000 0.000 0.282 132 T C -0.627 173.852 174.700 -0.369 0.000 0.980 132 T CA -0.304 61.611 62.100 -0.309 0.000 1.012 132 T CB 0.901 69.691 68.868 -0.129 0.000 0.936 132 T HN 0.354 nan 8.240 nan 0.000 0.457 133 F N 1.632 121.595 119.950 0.022 0.000 2.394 133 F HA 0.371 4.898 4.527 0.000 0.000 0.340 133 F C 1.249 177.064 175.800 0.025 0.000 1.105 133 F CA -1.002 57.018 58.000 0.034 0.000 1.124 133 F CB 0.960 39.997 39.000 0.061 0.000 1.145 133 F HN 0.659 nan 8.300 nan 0.000 0.505 134 S N 1.704 117.530 115.700 0.209 0.000 3.225 134 S HA 0.264 4.734 4.470 0.000 0.000 0.378 134 S C 1.058 175.723 174.600 0.108 0.000 1.190 134 S CA 0.249 58.522 58.200 0.122 0.000 1.104 134 S CB -0.368 62.895 63.200 0.105 0.000 0.795 134 S HN 1.299 nan 8.310 nan 0.000 0.517 135 G N 1.592 110.438 108.800 0.077 0.000 2.195 135 G HA2 -0.176 3.784 3.960 0.000 0.000 0.224 135 G HA3 -0.176 3.784 3.960 0.000 0.000 0.224 135 G C -0.255 174.682 174.900 0.062 0.000 0.990 135 G CA -0.269 44.867 45.100 0.061 0.000 0.639 135 G HN 0.642 nan 8.290 nan 0.000 0.514 136 E N 0.509 120.756 120.200 0.080 0.000 2.214 136 E HA 0.402 4.752 4.350 0.000 0.000 0.274 136 E C 1.047 177.670 176.600 0.039 0.000 0.977 136 E CA -0.294 56.148 56.400 0.071 0.000 0.827 136 E CB 1.180 30.946 29.700 0.109 0.000 1.130 136 E HN 0.357 nan 8.360 nan 0.000 0.394 137 N N -0.386 118.331 118.700 0.029 0.000 2.415 137 N HA -0.030 4.710 4.740 0.000 0.000 0.174 137 N C 0.047 175.560 175.510 0.006 0.000 1.048 137 N CA 0.049 53.108 53.050 0.015 0.000 0.895 137 N CB 0.358 38.853 38.487 0.013 0.000 1.036 137 N HN 0.023 nan 8.380 nan 0.000 0.449 138 S N 1.551 117.256 115.700 0.009 0.000 2.578 138 S HA 0.542 5.012 4.470 0.000 0.000 0.301 138 S C -2.766 171.826 174.600 -0.013 0.000 1.091 138 S CA -1.156 57.042 58.200 -0.003 0.000 1.032 138 S CB 2.050 65.251 63.200 0.002 0.000 1.064 138 S HN 0.148 nan 8.310 nan 0.000 0.508 139 P HA 0.155 nan 4.420 nan 0.000 0.271 139 P C -0.172 177.101 177.300 -0.046 0.000 1.226 139 P CA -0.145 62.907 63.100 -0.080 0.000 0.765 139 P CB 0.532 32.179 31.700 -0.089 0.000 0.835 140 S N 1.639 117.320 115.700 -0.032 0.000 2.749 140 S HA 0.551 5.022 4.470 0.000 0.000 0.246 140 S C 0.554 175.231 174.600 0.129 0.000 1.023 140 S CA -0.363 57.881 58.200 0.074 0.000 1.012 140 S CB 0.206 63.511 63.200 0.176 0.000 0.942 140 S HN 0.621 nan 8.310 nan 0.000 0.531 141 G N 0.732 109.533 108.800 0.002 0.000 2.660 141 G HA2 0.664 4.624 3.960 0.000 0.000 0.290 141 G HA3 0.664 4.624 3.960 0.000 0.000 0.290 141 G C -1.820 173.035 174.900 -0.074 0.000 1.432 141 G CA -0.843 44.277 45.100 0.032 0.000 0.807 141 G HN 0.283 nan 8.290 nan 0.000 0.485 142 I N 0.507 121.046 120.570 -0.052 0.000 2.418 142 I HA 0.363 4.533 4.170 0.000 0.000 0.287 142 I C -1.112 174.975 176.117 -0.050 0.000 1.008 142 I CA -0.740 60.522 61.300 -0.063 0.000 1.104 142 I CB 2.071 40.035 38.000 -0.060 0.000 1.264 142 I HN 0.270 nan 8.210 nan 0.000 0.438 143 L N 7.517 128.704 121.223 -0.059 0.000 2.280 143 L HA 0.470 4.810 4.340 0.000 0.000 0.287 143 L C -0.358 176.503 176.870 -0.015 0.000 1.023 143 L CA -0.104 54.705 54.840 -0.051 0.000 0.819 143 L CB 0.653 42.663 42.059 -0.083 0.000 1.212 143 L HN 0.463 nan 8.230 nan 0.000 0.420 144 R N 5.494 125.992 120.500 -0.003 0.000 2.233 144 R HA 0.550 4.890 4.340 0.000 0.000 0.334 144 R C -1.278 175.077 176.300 0.090 0.000 1.037 144 R CA -0.714 55.404 56.100 0.028 0.000 0.920 144 R CB 1.040 31.347 30.300 0.012 0.000 1.137 144 R HN 0.456 nan 8.270 nan 0.000 0.492 145 L N 2.505 123.837 121.223 0.182 0.000 2.370 145 L HA 0.643 4.983 4.340 0.000 0.000 0.266 145 L C -1.434 175.675 176.870 0.397 0.000 1.002 145 L CA -0.758 54.260 54.840 0.297 0.000 0.818 145 L CB 2.174 44.449 42.059 0.359 0.000 1.325 145 L HN 0.724 nan 8.230 nan 0.000 0.418 146 C N 5.456 124.967 119.300 0.353 0.000 2.871 146 C HA 0.635 5.095 4.460 0.000 0.000 0.378 146 C C -1.595 173.491 174.990 0.160 0.000 1.052 146 C CA -0.838 58.360 59.018 0.299 0.000 1.250 146 C CB 0.493 28.407 27.740 0.289 0.000 1.689 146 C HN 0.813 nan 8.230 nan 0.000 0.506 147 L N 5.340 126.631 121.223 0.113 0.000 2.341 147 L HA 0.742 5.082 4.340 0.000 0.000 0.278 147 L C 0.141 176.956 176.870 -0.092 0.000 1.005 147 L CA 0.021 54.864 54.840 0.006 0.000 0.818 147 L CB 2.019 44.138 42.059 0.100 0.000 1.259 147 L HN 0.712 nan 8.230 nan 0.000 0.418 148 S N 1.932 117.546 115.700 -0.142 0.000 2.632 148 S HA 0.735 5.205 4.470 0.000 0.000 0.289 148 S C -0.982 173.519 174.600 -0.166 0.000 1.115 148 S CA -0.824 57.290 58.200 -0.143 0.000 0.889 148 S CB 2.843 65.963 63.200 -0.132 0.000 1.116 148 S HN 0.598 nan 8.310 nan 0.000 0.486 149 R N 0.300 120.725 120.500 -0.125 0.000 2.651 149 R HA 0.669 5.009 4.340 0.000 0.000 0.278 149 R C -1.640 174.637 176.300 -0.038 0.000 1.010 149 R CA -0.274 55.727 56.100 -0.165 0.000 0.896 149 R CB 2.008 32.099 30.300 -0.348 0.000 1.211 149 R HN 0.650 nan 8.270 nan 0.000 0.456 150 T N 2.055 116.576 114.554 -0.056 0.000 2.916 150 T HA 0.565 4.915 4.350 0.000 0.000 0.298 150 T C 0.498 175.208 174.700 0.017 0.000 1.031 150 T CA 0.728 62.845 62.100 0.029 0.000 0.993 150 T CB 1.322 70.186 68.868 -0.005 0.000 1.045 150 T HN 0.932 nan 8.240 nan 0.000 0.454 151 G N 3.796 112.659 108.800 0.105 0.000 2.660 151 G HA2 -0.255 3.705 3.960 0.000 0.000 0.321 151 G HA3 -0.255 3.705 3.960 0.000 0.000 0.321 151 G C 1.046 175.956 174.900 0.017 0.000 1.246 151 G CA 0.686 45.834 45.100 0.079 0.000 1.000 151 G HN 1.616 nan 8.290 nan 0.000 0.550 152 G N -0.571 108.217 108.800 -0.021 0.000 3.126 152 G HA2 0.458 4.418 3.960 0.000 0.000 0.224 152 G HA3 0.458 4.418 3.960 0.000 0.000 0.224 152 G C 0.487 175.339 174.900 -0.080 0.000 1.142 152 G CA 1.368 46.438 45.100 -0.050 0.000 0.759 152 G HN 0.934 nan 8.290 nan 0.000 0.550 153 T N 1.069 115.564 114.554 -0.098 0.000 2.795 153 T HA 0.479 4.829 4.350 0.000 0.000 0.282 153 T C -0.342 174.223 174.700 -0.224 0.000 0.980 153 T CA -0.313 61.714 62.100 -0.122 0.000 1.012 153 T CB 2.531 71.351 68.868 -0.080 0.000 0.936 153 T HN -0.132 nan 8.240 nan 0.000 0.457 154 V N 4.692 124.395 119.914 -0.352 0.000 2.407 154 V HA 0.376 4.496 4.120 0.000 0.000 0.278 154 V C -0.130 175.661 176.094 -0.504 0.000 1.037 154 V CA -0.723 61.280 62.300 -0.494 0.000 0.900 154 V CB 0.766 32.097 31.823 -0.821 0.000 0.983 154 V HN 0.715 nan 8.190 nan 0.000 0.459 155 I N 4.338 124.689 120.570 -0.365 0.000 2.336 155 I HA 0.616 4.786 4.170 0.000 0.000 0.292 155 I C 0.832 176.689 176.117 -0.433 0.000 0.991 155 I CA 0.414 61.504 61.300 -0.349 0.000 1.227 155 I CB 1.491 39.359 38.000 -0.219 0.000 1.366 155 I HN 0.677 nan 8.210 nan 0.000 0.466 156 G N 3.351 111.702 108.800 -0.748 0.000 2.416 156 G HA2 0.691 4.651 3.960 0.000 0.000 0.329 156 G HA3 0.691 4.651 3.960 0.000 0.000 0.329 156 G C -0.712 173.761 174.900 -0.711 0.000 1.173 156 G CA -0.471 44.004 45.100 -1.041 0.000 0.929 156 G HN 0.549 nan 8.290 nan 0.000 0.475 157 T N -0.832 113.591 114.554 -0.219 0.000 2.861 157 T HA 0.667 5.017 4.350 0.000 0.000 0.287 157 T C -1.019 173.798 174.700 0.195 0.000 1.003 157 T CA -0.796 61.315 62.100 0.018 0.000 0.977 157 T CB 1.884 70.773 68.868 0.034 0.000 0.996 157 T HN 0.626 nan 8.240 nan 0.000 0.448 158 L N 2.443 123.812 121.223 0.243 0.000 2.436 158 L HA 0.840 5.180 4.340 0.000 0.000 0.268 158 L C -0.811 176.125 176.870 0.111 0.000 0.974 158 L CA -0.080 54.878 54.840 0.197 0.000 0.826 158 L CB 2.292 44.500 42.059 0.249 0.000 1.291 158 L HN 1.116 nan 8.230 nan 0.000 0.406 159 S N 3.736 119.471 115.700 0.058 0.000 2.546 159 S HA 0.904 5.374 4.470 0.000 0.000 0.272 159 S C -1.250 173.362 174.600 0.020 0.000 1.140 159 S CA -0.636 57.593 58.200 0.047 0.000 0.920 159 S CB 1.571 64.799 63.200 0.047 0.000 1.083 159 S HN 0.514 nan 8.310 nan 0.000 0.476 160 V N 2.756 122.696 119.914 0.044 0.000 2.919 160 V HA 0.854 4.974 4.120 0.000 0.000 0.316 160 V C -0.397 175.693 176.094 -0.007 0.000 1.077 160 V CA -0.674 61.657 62.300 0.051 0.000 0.977 160 V CB 1.582 33.501 31.823 0.161 0.000 1.039 160 V HN 1.112 nan 8.190 nan 0.000 0.441 161 Q N 1.376 121.106 119.800 -0.117 0.000 2.426 161 Q HA 0.772 5.113 4.340 0.000 0.000 0.278 161 Q C -0.852 174.892 176.000 -0.426 0.000 1.007 161 Q CA -0.418 55.147 55.803 -0.398 0.000 0.850 161 Q CB 2.410 31.016 28.738 -0.219 0.000 1.427 161 Q HN 1.076 nan 8.270 nan 0.000 0.391 162 G N 0.554 108.845 108.800 -0.849 0.000 2.606 162 G HA2 0.668 4.628 3.960 0.000 0.000 0.300 162 G HA3 0.668 4.628 3.960 0.000 0.000 0.300 162 G C -1.553 173.202 174.900 -0.240 0.000 1.360 162 G CA -0.339 44.584 45.100 -0.296 0.000 0.783 162 G HN 1.198 nan 8.290 nan 0.000 0.484 163 S N -0.547 115.174 115.700 0.036 0.000 2.603 163 S HA 0.566 5.037 4.470 0.000 0.000 0.274 163 S C -0.870 173.793 174.600 0.105 0.000 1.168 163 S CA -0.758 57.484 58.200 0.069 0.000 0.963 163 S CB 1.194 64.413 63.200 0.033 0.000 1.078 163 S HN 0.716 nan 8.310 nan 0.000 0.477 164 L N 3.531 124.797 121.223 0.072 0.000 2.313 164 L HA 0.325 4.665 4.340 0.000 0.000 0.282 164 L C 2.020 178.911 176.870 0.035 0.000 1.092 164 L CA -0.461 54.407 54.840 0.047 0.000 0.831 164 L CB 0.781 42.824 42.059 -0.026 0.000 1.159 164 L HN 1.060 nan 8.230 nan 0.000 0.442 165 T N -1.000 113.584 114.554 0.049 0.000 2.962 165 T HA -0.090 4.260 4.350 0.000 0.000 0.270 165 T C 0.755 175.465 174.700 0.015 0.000 1.088 165 T CA 0.479 62.598 62.100 0.031 0.000 1.127 165 T CB -0.315 68.575 68.868 0.036 0.000 0.883 165 T HN 0.714 nan 8.240 nan 0.000 0.493 166 N N 1.637 120.344 118.700 0.012 0.000 2.370 166 N HA 0.327 5.067 4.740 0.000 0.000 0.303 166 N C -3.313 172.183 175.510 -0.023 0.000 1.103 166 N CA -2.322 50.726 53.050 -0.003 0.000 0.848 166 N CB 1.758 40.247 38.487 0.002 0.000 1.235 166 N HN 0.020 nan 8.380 nan 0.000 0.496 167 P HA 0.026 nan 4.420 nan 0.000 0.260 167 P C 0.000 177.266 177.300 -0.056 0.000 1.651 167 P CA -0.121 62.947 63.100 -0.053 0.000 1.139 167 P CB -0.190 31.482 31.700 -0.046 0.000 1.756 168 S N 2.913 118.570 115.700 -0.071 0.000 2.546 168 S HA -0.018 4.452 4.470 0.000 0.000 0.290 168 S C 0.614 175.178 174.600 -0.061 0.000 1.262 168 S CA 0.036 58.200 58.200 -0.061 0.000 1.083 168 S CB -0.517 62.637 63.200 -0.077 0.000 0.859 168 S HN 0.404 nan 8.310 nan 0.000 0.495 169 T N 4.770 119.301 114.554 -0.038 0.000 3.182 169 T HA 0.514 4.864 4.350 0.000 0.000 0.274 169 T C 0.172 174.855 174.700 -0.027 0.000 0.997 169 T CA 0.535 62.616 62.100 -0.033 0.000 1.082 169 T CB -1.403 67.452 68.868 -0.021 0.000 1.005 169 T HN 1.091 nan 8.240 nan 0.000 0.688 170 G N 3.566 112.344 108.800 -0.036 0.000 2.341 170 G HA2 0.128 4.088 3.960 0.000 0.000 0.300 170 G HA3 0.128 4.088 3.960 0.000 0.000 0.300 170 G C 0.053 174.937 174.900 -0.026 0.000 1.706 170 G CA -0.648 44.438 45.100 -0.023 0.000 0.916 170 G HN 0.443 nan 8.290 nan 0.000 0.716 171 Q N -0.344 119.454 119.800 -0.003 0.000 2.123 171 Q HA 0.011 4.351 4.340 0.000 0.000 0.199 171 Q C 1.940 177.995 176.000 0.092 0.000 0.966 171 Q CA 1.534 57.354 55.803 0.028 0.000 0.845 171 Q CB 0.034 28.792 28.738 0.034 0.000 0.907 171 Q HN 0.776 nan 8.270 nan 0.000 0.439 172 T N -1.294 113.296 114.554 0.061 0.000 2.881 172 T HA 0.509 4.859 4.350 0.000 0.000 0.278 172 T C -0.622 174.119 174.700 0.067 0.000 0.982 172 T CA -0.812 61.332 62.100 0.073 0.000 0.989 172 T CB 1.372 70.257 68.868 0.027 0.000 1.058 172 T HN 0.038 nan 8.240 nan 0.000 0.529 173 L N 0.951 122.220 121.223 0.077 0.000 2.543 173 L HA 0.752 5.092 4.340 0.000 0.000 0.265 173 L C -0.363 176.566 176.870 0.098 0.000 0.945 173 L CA -0.041 54.838 54.840 0.065 0.000 0.869 173 L CB 1.634 43.706 42.059 0.022 0.000 1.294 173 L HN 1.137 nan 8.230 nan 0.000 0.405 174 G N 5.098 113.975 108.800 0.129 0.000 2.498 174 G HA2 0.767 4.727 3.960 0.000 0.000 0.312 174 G HA3 0.767 4.727 3.960 0.000 0.000 0.312 174 G C -1.246 173.771 174.900 0.195 0.000 1.230 174 G CA -0.725 44.458 45.100 0.139 0.000 0.968 174 G HN 0.819 nan 8.290 nan 0.000 0.481 175 M N 0.625 120.327 119.600 0.169 0.000 2.322 175 M HA 0.502 4.982 4.480 0.000 0.000 0.286 175 M C -1.965 174.354 176.300 0.032 0.000 1.111 175 M CA -0.947 54.415 55.300 0.103 0.000 0.941 175 M CB 2.363 35.035 32.600 0.119 0.000 1.671 175 M HN 0.291 nan 8.290 nan 0.000 0.470 176 N N 3.198 121.803 118.700 -0.158 0.000 2.362 176 N HA 0.655 5.395 4.740 0.000 0.000 0.298 176 N C -1.738 173.392 175.510 -0.633 0.000 1.048 176 N CA -0.574 52.235 53.050 -0.401 0.000 0.858 176 N CB 2.576 40.717 38.487 -0.576 0.000 1.218 176 N HN 0.528 nan 8.380 nan 0.000 0.488 177 L N 3.086 123.950 121.223 -0.598 0.000 2.305 177 L HA 0.402 4.742 4.340 0.000 0.000 0.284 177 L C -0.942 175.363 176.870 -0.942 0.000 1.013 177 L CA -0.575 53.812 54.840 -0.754 0.000 0.819 177 L CB 0.232 42.003 42.059 -0.480 0.000 1.227 177 L HN 0.382 nan 8.230 nan 0.000 0.417 178 Y N 3.595 123.473 120.300 -0.703 0.000 2.360 178 Y HA 0.659 5.209 4.550 0.000 0.000 0.337 178 Y C -0.387 175.078 175.900 -0.726 0.000 1.039 178 Y CA -0.996 56.790 58.100 -0.524 0.000 1.109 178 Y CB 1.123 39.428 38.460 -0.258 0.000 1.201 178 Y HN 0.297 nan 8.280 nan 0.000 0.458 179 F N 1.716 121.784 119.950 0.195 0.000 2.563 179 F HA 0.366 4.893 4.527 0.000 0.000 0.316 179 F C 0.123 176.038 175.800 0.191 0.000 1.076 179 F CA -1.358 56.756 58.000 0.190 0.000 0.921 179 F CB 1.320 40.468 39.000 0.247 0.000 1.209 179 F HN 0.492 nan 8.300 nan 0.000 0.462 180 D N 1.111 121.731 120.400 0.365 0.000 2.440 180 D HA 0.333 4.973 4.640 0.000 0.000 0.269 180 D C 1.135 177.611 176.300 0.293 0.000 1.249 180 D CA -0.232 53.910 54.000 0.237 0.000 1.055 180 D CB 0.138 41.040 40.800 0.171 0.000 1.104 180 D HN 0.529 nan 8.370 nan 0.000 0.561 181 A N -0.557 122.374 122.820 0.185 0.000 1.972 181 A HA -0.151 4.169 4.320 0.000 0.000 0.219 181 A C 1.405 179.144 177.584 0.259 0.000 1.169 181 A CA 1.520 53.683 52.037 0.209 0.000 0.635 181 A CB -0.533 18.523 19.000 0.093 0.000 0.810 181 A HN 0.551 nan 8.150 nan 0.000 0.446 182 D N -1.492 119.025 120.400 0.195 0.000 2.328 182 D HA 0.278 4.918 4.640 0.000 0.000 0.221 182 D C 1.259 177.660 176.300 0.167 0.000 1.072 182 D CA 0.959 55.045 54.000 0.143 0.000 0.850 182 D CB 0.187 41.058 40.800 0.119 0.000 0.922 182 D HN 0.586 nan 8.370 nan 0.000 0.516 183 G N 1.238 110.188 108.800 0.250 0.000 2.141 183 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 183 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 183 G C 0.218 175.436 174.900 0.531 0.000 0.982 183 G CA -0.423 44.836 45.100 0.264 0.000 0.662 183 G HN 0.258 nan 8.290 nan 0.000 0.527 184 N N -0.116 118.869 118.700 0.474 0.000 2.525 184 N HA 0.353 5.093 4.740 0.000 0.000 0.271 184 N C 0.393 176.188 175.510 0.474 0.000 1.194 184 N CA -0.206 53.154 53.050 0.517 0.000 0.964 184 N CB 1.872 40.550 38.487 0.319 0.000 1.126 184 N HN 0.027 nan 8.380 nan 0.000 0.452 185 V N 2.977 123.086 119.914 0.325 0.000 2.508 185 V HA 0.096 4.216 4.120 0.000 0.000 0.281 185 V C 0.813 176.907 176.094 -0.000 0.000 1.041 185 V CA -0.285 61.982 62.300 -0.055 0.000 1.016 185 V CB 0.467 32.158 31.823 -0.221 0.000 0.984 185 V HN 0.384 nan 8.190 nan 0.000 0.478 186 L N 4.573 125.770 121.223 -0.043 0.000 2.436 186 L HA 0.180 4.520 4.340 0.000 0.000 0.265 186 L C 1.831 178.705 176.870 0.008 0.000 1.168 186 L CA -0.009 54.841 54.840 0.016 0.000 0.815 186 L CB 1.171 43.250 42.059 0.034 0.000 1.109 186 L HN 0.889 nan 8.230 nan 0.000 0.462 187 S N 0.528 116.240 115.700 0.019 0.000 2.383 187 S HA -0.196 4.274 4.470 0.000 0.000 0.229 187 S C 1.255 175.866 174.600 0.017 0.000 1.030 187 S CA 1.321 59.529 58.200 0.013 0.000 1.002 187 S CB -0.409 62.800 63.200 0.014 0.000 0.829 187 S HN 0.784 nan 8.310 nan 0.000 0.467 188 E N 2.039 122.268 120.200 0.049 0.000 2.516 188 E HA 0.061 4.411 4.350 0.000 0.000 0.199 188 E C 0.140 176.836 176.600 0.160 0.000 1.069 188 E CA 0.240 56.696 56.400 0.093 0.000 0.876 188 E CB -0.530 29.214 29.700 0.073 0.000 0.843 188 E HN 0.452 nan 8.360 nan 0.000 0.530 189 S N 1.908 117.649 115.700 0.069 0.000 2.584 189 S HA 0.054 4.524 4.470 0.000 0.000 0.270 189 S C 0.738 175.250 174.600 -0.147 0.000 1.346 189 S CA -0.332 57.767 58.200 -0.168 0.000 1.018 189 S CB 0.645 63.654 63.200 -0.317 0.000 0.899 189 S HN 0.235 nan 8.310 nan 0.000 0.542 190 N N 0.023 118.603 118.700 -0.200 0.000 2.381 190 N HA -0.007 4.733 4.740 0.000 0.000 0.182 190 N C 0.100 175.498 175.510 -0.187 0.000 1.025 190 N CA 0.293 53.243 53.050 -0.166 0.000 0.888 190 N CB -0.174 38.216 38.487 -0.161 0.000 0.965 190 N HN 0.395 nan 8.380 nan 0.000 0.438 191 L N 1.307 122.413 121.223 -0.195 0.000 2.331 191 L HA 0.226 4.566 4.340 0.000 0.000 0.278 191 L C -0.456 176.349 176.870 -0.109 0.000 1.106 191 L CA -0.522 54.221 54.840 -0.163 0.000 0.824 191 L CB 0.817 42.763 42.059 -0.188 0.000 1.142 191 L HN -0.186 nan 8.230 nan 0.000 0.443 192 V N 6.916 126.787 119.914 -0.072 0.000 2.529 192 V HA 0.079 4.200 4.120 0.000 0.000 0.292 192 V C 1.629 177.734 176.094 0.018 0.000 1.028 192 V CA 0.130 62.413 62.300 -0.029 0.000 1.074 192 V CB 0.254 32.063 31.823 -0.022 0.000 0.958 192 V HN 0.933 nan 8.190 nan 0.000 0.481 193 R N 4.054 124.575 120.500 0.035 0.000 2.235 193 R HA 0.002 4.342 4.340 0.000 0.000 0.213 193 R C 1.901 178.282 176.300 0.135 0.000 1.059 193 R CA 1.158 57.317 56.100 0.098 0.000 0.997 193 R CB -0.513 29.838 30.300 0.086 0.000 0.884 193 R HN 0.718 nan 8.270 nan 0.000 0.462 194 G N 0.852 109.704 108.800 0.087 0.000 2.485 194 G HA2 -0.297 3.664 3.960 0.000 0.000 0.221 194 G HA3 -0.297 3.664 3.960 0.000 0.000 0.221 194 G C 1.069 176.028 174.900 0.100 0.000 1.115 194 G CA 0.950 46.098 45.100 0.080 0.000 0.751 194 G HN 0.426 nan 8.290 nan 0.000 0.567 195 S N -0.675 115.099 115.700 0.124 0.000 2.481 195 S HA 0.381 4.851 4.470 0.000 0.000 0.243 195 S C -0.805 173.976 174.600 0.302 0.000 1.152 195 S CA -0.907 57.374 58.200 0.135 0.000 1.168 195 S CB -0.312 62.933 63.200 0.074 0.000 0.835 195 S HN 0.398 nan 8.310 nan 0.000 0.474 196 W N 0.874 122.219 121.300 0.075 0.000 3.216 196 W HA 0.516 5.176 4.660 0.000 0.000 0.335 196 W C -0.808 175.811 176.519 0.166 0.000 1.077 196 W CA -0.682 56.747 57.345 0.139 0.000 1.252 196 W CB 1.192 30.750 29.460 0.163 0.000 1.312 196 W HN 0.345 nan 8.180 nan 0.000 0.446 197 G N 3.414 112.064 108.800 -0.249 0.000 2.606 197 G HA2 0.451 4.411 3.960 0.000 0.000 0.300 197 G HA3 0.451 4.411 3.960 0.000 0.000 0.300 197 G C -1.337 173.425 174.900 -0.229 0.000 1.360 197 G CA -1.146 43.842 45.100 -0.187 0.000 0.783 197 G HN 0.344 nan 8.290 nan 0.000 0.484 198 M N 0.657 120.172 119.600 -0.142 0.000 2.241 198 M HA 0.298 4.778 4.480 0.000 0.000 0.335 198 M C 0.424 176.615 176.300 -0.183 0.000 1.122 198 M CA -0.149 55.035 55.300 -0.192 0.000 1.164 198 M CB 1.156 33.682 32.600 -0.123 0.000 1.459 198 M HN 0.463 nan 8.290 nan 0.000 0.461 199 K N 1.912 122.029 120.400 -0.473 0.000 2.258 199 K HA 0.083 4.403 4.320 0.000 0.000 0.284 199 K C -1.218 175.219 176.600 -0.272 0.000 1.051 199 K CA -0.263 55.642 56.287 -0.638 0.000 0.923 199 K CB 0.657 32.350 32.500 -1.344 0.000 1.046 199 K HN 0.544 nan 8.250 nan 0.000 0.474 200 D N 4.563 124.923 120.400 -0.067 0.000 2.542 200 D HA 0.120 4.760 4.640 0.000 0.000 0.252 200 D C -0.062 176.260 176.300 0.036 0.000 1.222 200 D CA 0.008 53.987 54.000 -0.036 0.000 0.895 200 D CB 1.031 41.830 40.800 -0.002 0.000 1.207 200 D HN 0.886 nan 8.370 nan 0.000 0.558 201 Q N 2.170 121.969 119.800 -0.003 0.000 1.802 201 Q HA -0.276 4.064 4.340 0.000 0.000 0.387 201 Q C -0.425 175.696 176.000 0.201 0.000 0.822 201 Q CA 2.203 58.039 55.803 0.055 0.000 0.840 201 Q CB -0.729 28.039 28.738 0.050 0.000 3.553 201 Q HN 0.476 nan 8.270 nan 0.000 0.735 202 D N 0.218 120.747 120.400 0.216 0.000 2.395 202 D HA 0.186 4.826 4.640 0.000 0.000 0.226 202 D C -0.188 176.258 176.300 0.242 0.000 1.146 202 D CA 0.990 55.160 54.000 0.282 0.000 0.830 202 D CB 0.013 40.888 40.800 0.125 0.000 0.958 202 D HN 0.433 nan 8.370 nan 0.000 0.501 203 T N -2.713 112.039 114.554 0.331 0.000 2.907 203 T HA 0.653 5.004 4.350 0.000 0.000 0.290 203 T C -0.332 174.585 174.700 0.362 0.000 1.066 203 T CA -0.880 61.348 62.100 0.213 0.000 1.012 203 T CB 1.737 70.676 68.868 0.119 0.000 1.184 203 T HN -0.225 nan 8.240 nan 0.000 0.522 204 L N 1.105 122.456 121.223 0.213 0.000 2.343 204 L HA 0.668 5.008 4.340 0.000 0.000 0.275 204 L C -0.404 176.538 176.870 0.121 0.000 1.056 204 L CA -0.676 54.300 54.840 0.226 0.000 0.804 204 L CB 1.885 44.015 42.059 0.118 0.000 1.203 204 L HN 0.593 nan 8.230 nan 0.000 0.440 205 V N 0.890 120.855 119.914 0.085 0.000 2.409 205 V HA 0.275 4.395 4.120 0.000 0.000 0.291 205 V C 0.882 177.000 176.094 0.040 0.000 1.020 205 V CA -0.160 62.168 62.300 0.046 0.000 0.848 205 V CB 1.221 33.057 31.823 0.022 0.000 0.990 205 V HN 0.995 nan 8.190 nan 0.000 0.430 206 T N 2.253 116.836 114.554 0.049 0.000 2.937 206 T HA 0.084 4.434 4.350 0.000 0.000 0.260 206 T C -1.016 173.725 174.700 0.068 0.000 1.051 206 T CA 0.273 62.412 62.100 0.064 0.000 1.141 206 T CB -0.851 68.057 68.868 0.067 0.000 0.879 206 T HN 0.550 nan 8.240 nan 0.000 0.459 207 P HA 0.404 nan 4.420 nan 0.000 0.274 207 P C -0.542 176.789 177.300 0.051 0.000 1.291 207 P CA -0.229 62.905 63.100 0.058 0.000 0.815 207 P CB 0.216 31.944 31.700 0.046 0.000 0.897 208 I N 2.774 123.386 120.570 0.069 0.000 2.416 208 I HA 0.362 4.532 4.170 0.000 0.000 0.288 208 I C 0.643 176.796 176.117 0.060 0.000 1.051 208 I CA -0.413 60.919 61.300 0.054 0.000 1.375 208 I CB 1.133 39.181 38.000 0.080 0.000 1.407 208 I HN 0.357 nan 8.210 nan 0.000 0.516 209 A N 5.293 128.139 122.820 0.044 0.000 2.343 209 A HA 0.515 4.835 4.320 0.000 0.000 0.316 209 A C 0.288 177.911 177.584 0.065 0.000 1.104 209 A CA -0.483 51.585 52.037 0.052 0.000 0.768 209 A CB 0.766 19.793 19.000 0.044 0.000 1.213 209 A HN 0.829 nan 8.150 nan 0.000 0.456 210 N N 0.981 119.724 118.700 0.072 0.000 2.776 210 N HA -0.168 4.572 4.740 0.000 0.000 0.249 210 N C 1.048 176.613 175.510 0.091 0.000 1.111 210 N CA 1.291 54.404 53.050 0.105 0.000 0.711 210 N CB -1.246 37.394 38.487 0.255 0.000 1.065 210 N HN 1.090 nan 8.380 nan 0.000 0.556 211 G N 0.974 109.794 108.800 0.035 0.000 2.471 211 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 211 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 211 G C 1.534 176.381 174.900 -0.089 0.000 1.125 211 G CA 1.089 46.195 45.100 0.010 0.000 0.775 211 G HN 0.571 nan 8.290 nan 0.000 0.548 212 Q N 0.225 119.920 119.800 -0.175 0.000 2.181 212 Q HA -0.204 4.137 4.340 0.000 0.000 0.205 212 Q C 1.830 177.619 176.000 -0.352 0.000 0.980 212 Q CA 1.190 56.788 55.803 -0.341 0.000 0.862 212 Q CB -0.856 27.724 28.738 -0.264 0.000 0.905 212 Q HN 0.519 nan 8.270 nan 0.000 0.429 213 Y N 0.761 121.003 120.300 -0.096 0.000 2.483 213 Y HA -0.044 4.506 4.550 0.000 0.000 0.291 213 Y C 1.913 177.674 175.900 -0.231 0.000 1.143 213 Y CA 0.768 58.787 58.100 -0.135 0.000 1.289 213 Y CB -0.098 38.354 38.460 -0.014 0.000 0.983 213 Y HN 0.053 nan 8.280 nan 0.000 0.556 214 L N -1.481 119.703 121.223 -0.064 0.000 2.616 214 L HA 0.085 4.425 4.340 0.000 0.000 0.229 214 L C 0.616 177.464 176.870 -0.036 0.000 1.110 214 L CA 0.080 54.871 54.840 -0.081 0.000 0.884 214 L CB -0.114 41.913 42.059 -0.053 0.000 1.115 214 L HN 0.009 nan 8.230 nan 0.000 0.481 215 M N 0.583 120.056 119.600 -0.212 0.000 2.228 215 M HA 0.269 4.749 4.480 0.000 0.000 0.326 215 M C -2.222 174.057 176.300 -0.036 0.000 1.122 215 M CA -2.114 52.992 55.300 -0.323 0.000 1.161 215 M CB -0.247 31.720 32.600 -1.056 0.000 1.437 215 M HN -0.288 nan 8.290 nan 0.000 0.465 216 P HA 0.039 nan 4.420 nan 0.000 0.271 216 P C -0.247 177.201 177.300 0.247 0.000 1.220 216 P CA -0.228 62.943 63.100 0.118 0.000 0.768 216 P CB 0.109 31.700 31.700 -0.181 0.000 0.848 217 N N 3.515 122.386 118.700 0.285 0.000 2.359 217 N HA -0.069 4.671 4.740 0.000 0.000 0.261 217 N C 1.013 176.567 175.510 0.073 0.000 1.267 217 N CA 0.393 53.505 53.050 0.103 0.000 0.864 217 N CB 0.372 38.829 38.487 -0.050 0.000 1.063 217 N HN 0.401 nan 8.380 nan 0.000 0.474 218 L N 2.886 124.180 121.223 0.119 0.000 2.376 218 L HA -0.114 4.226 4.340 0.000 0.000 0.219 218 L C 1.846 178.715 176.870 -0.001 0.000 1.133 218 L CA 0.887 55.782 54.840 0.091 0.000 0.816 218 L CB -0.233 41.884 42.059 0.097 0.000 0.933 218 L HN 0.575 nan 8.230 nan 0.000 0.449 219 T N -0.550 113.973 114.554 -0.052 0.000 2.894 219 T HA 0.030 4.381 4.350 0.000 0.000 0.258 219 T C 2.006 176.613 174.700 -0.156 0.000 1.043 219 T CA 0.980 63.033 62.100 -0.079 0.000 1.141 219 T CB 0.092 68.921 68.868 -0.064 0.000 0.873 219 T HN 0.381 nan 8.240 nan 0.000 0.449 220 A N 0.896 123.515 122.820 -0.334 0.000 1.897 220 A HA 0.082 4.402 4.320 0.000 0.000 0.215 220 A C 0.290 177.571 177.584 -0.504 0.000 1.181 220 A CA 0.818 52.519 52.037 -0.561 0.000 0.620 220 A CB -0.421 17.953 19.000 -1.043 0.000 0.821 220 A HN 0.562 nan 8.150 nan 0.000 0.443 221 Y N 0.515 120.810 120.300 -0.008 0.000 2.915 221 Y HA 0.370 4.920 4.550 0.000 0.000 0.350 221 Y C -2.637 173.239 175.900 -0.041 0.000 1.061 221 Y CA -4.225 53.844 58.100 -0.051 0.000 1.179 221 Y CB -0.249 38.153 38.460 -0.097 0.000 1.180 221 Y HN 0.132 nan 8.280 nan 0.000 0.605 222 P HA 0.005 nan 4.420 nan 0.000 0.267 222 P C 0.137 177.448 177.300 0.019 0.000 1.200 222 P CA -0.179 62.933 63.100 0.020 0.000 0.772 222 P CB 1.023 32.728 31.700 0.008 0.000 0.855 223 R N 2.408 122.913 120.500 0.008 0.000 2.449 223 R HA 0.077 4.417 4.340 0.000 0.000 0.296 223 R C 0.577 176.872 176.300 -0.009 0.000 1.047 223 R CA -0.196 55.902 56.100 -0.004 0.000 1.018 223 R CB -0.469 29.816 30.300 -0.025 0.000 0.962 223 R HN 0.371 nan 8.270 nan 0.000 0.428 224 L N 3.734 124.950 121.223 -0.011 0.000 4.759 224 L HA -0.242 4.098 4.340 0.000 0.000 0.419 224 L C -0.852 176.020 176.870 0.003 0.000 1.093 224 L CA 1.080 55.915 54.840 -0.008 0.000 1.037 224 L CB -0.988 41.063 42.059 -0.014 0.000 2.095 224 L HN 0.632 nan 8.230 nan 0.000 0.739 225 I N -0.044 120.528 120.570 0.003 0.000 2.307 225 I HA 0.136 4.306 4.170 0.000 0.000 0.289 225 I C 1.285 177.425 176.117 0.039 0.000 1.021 225 I CA -0.034 61.279 61.300 0.023 0.000 1.224 225 I CB 1.231 39.245 38.000 0.024 0.000 1.376 225 I HN 0.180 nan 8.210 nan 0.000 0.470 226 Q N 2.226 122.077 119.800 0.085 0.000 2.352 226 Q HA -0.010 4.330 4.340 0.000 0.000 0.212 226 Q C 1.575 177.732 176.000 0.263 0.000 0.888 226 Q CA 0.570 56.485 55.803 0.186 0.000 0.934 226 Q CB 0.418 29.258 28.738 0.170 0.000 1.093 226 Q HN 0.823 nan 8.270 nan 0.000 0.523 227 T N -1.847 112.801 114.554 0.157 0.000 3.169 227 T HA 0.222 4.572 4.350 0.000 0.000 0.250 227 T C 0.480 175.268 174.700 0.148 0.000 1.111 227 T CA -0.074 62.104 62.100 0.131 0.000 1.010 227 T CB -0.052 68.861 68.868 0.076 0.000 0.984 227 T HN 0.000 nan 8.240 nan 0.000 0.537 228 L N 2.075 123.412 121.223 0.192 0.000 2.265 228 L HA 0.331 4.671 4.340 0.000 0.000 0.289 228 L C 1.473 178.520 176.870 0.294 0.000 1.033 228 L CA -0.657 54.290 54.840 0.178 0.000 0.814 228 L CB 1.328 43.461 42.059 0.124 0.000 1.203 228 L HN 0.129 nan 8.230 nan 0.000 0.423 229 T N -0.599 114.104 114.554 0.248 0.000 2.788 229 T HA -0.182 4.168 4.350 0.000 0.000 0.268 229 T C 1.935 176.825 174.700 0.317 0.000 1.044 229 T CA 1.801 64.086 62.100 0.309 0.000 1.139 229 T CB -0.061 68.902 68.868 0.158 0.000 0.867 229 T HN 0.809 nan 8.240 nan 0.000 0.454 230 S N 1.543 117.371 115.700 0.213 0.000 2.440 230 S HA -0.105 4.365 4.470 0.000 0.000 0.240 230 S C 1.895 176.617 174.600 0.203 0.000 1.014 230 S CA 1.107 59.425 58.200 0.196 0.000 0.980 230 S CB -0.532 62.768 63.200 0.167 0.000 0.775 230 S HN 0.354 nan 8.310 nan 0.000 0.499 231 S N 0.269 116.048 115.700 0.132 0.000 2.605 231 S HA 0.359 4.829 4.470 0.000 0.000 0.217 231 S C -0.542 173.804 174.600 -0.425 0.000 0.958 231 S CA -0.381 57.753 58.200 -0.109 0.000 0.919 231 S CB -0.155 62.926 63.200 -0.198 0.000 0.780 231 S HN 0.603 nan 8.310 nan 0.000 0.507 232 Y N -0.006 120.267 120.300 -0.045 0.000 2.562 232 Y HA 0.620 5.170 4.550 0.000 0.000 0.343 232 Y C -0.204 175.666 175.900 -0.050 0.000 1.025 232 Y CA -1.195 56.845 58.100 -0.100 0.000 1.082 232 Y CB 1.236 39.680 38.460 -0.026 0.000 1.264 232 Y HN -0.069 nan 8.280 nan 0.000 0.478 233 I N 2.509 123.096 120.570 0.028 0.000 2.439 233 I HA 0.249 4.419 4.170 0.000 0.000 0.285 233 I C -1.572 174.536 176.117 -0.015 0.000 1.021 233 I CA -0.735 60.598 61.300 0.055 0.000 1.091 233 I CB 1.166 39.161 38.000 -0.008 0.000 1.242 233 I HN 0.466 nan 8.210 nan 0.000 0.439 234 Y N 4.514 124.832 120.300 0.030 0.000 2.385 234 Y HA 0.493 5.043 4.550 0.000 0.000 0.341 234 Y C 0.612 176.526 175.900 0.024 0.000 0.965 234 Y CA -0.296 57.809 58.100 0.008 0.000 1.180 234 Y CB 1.703 40.158 38.460 -0.008 0.000 1.139 234 Y HN 0.436 nan 8.280 nan 0.000 0.502 235 T N 3.224 117.852 114.554 0.124 0.000 2.888 235 T HA 0.617 4.967 4.350 0.000 0.000 0.288 235 T C -1.437 173.312 174.700 0.081 0.000 1.063 235 T CA -0.772 61.397 62.100 0.113 0.000 1.010 235 T CB 1.430 70.371 68.868 0.122 0.000 1.214 235 T HN 0.697 nan 8.240 nan 0.000 0.533 236 Q N 1.088 120.938 119.800 0.083 0.000 2.359 236 Q HA 0.800 5.140 4.340 0.000 0.000 0.274 236 Q C -1.449 174.606 176.000 0.092 0.000 1.074 236 Q CA -1.265 54.569 55.803 0.051 0.000 0.810 236 Q CB 2.056 30.808 28.738 0.023 0.000 1.342 236 Q HN 0.713 nan 8.270 nan 0.000 0.427 237 A N 2.426 125.279 122.820 0.055 0.000 2.320 237 A HA 0.560 4.880 4.320 0.000 0.000 0.334 237 A C -0.990 176.660 177.584 0.110 0.000 1.147 237 A CA -0.623 51.483 52.037 0.114 0.000 0.820 237 A CB 0.801 19.848 19.000 0.078 0.000 1.218 237 A HN 0.810 nan 8.150 nan 0.000 0.482 238 H N 0.485 119.576 119.070 0.036 0.000 2.483 238 H HA 0.500 5.056 4.556 0.000 0.000 0.338 238 H C -0.849 174.518 175.328 0.065 0.000 1.152 238 H CA -0.193 55.879 56.048 0.041 0.000 1.264 238 H CB 1.325 31.108 29.762 0.036 0.000 1.510 238 H HN 0.459 nan 8.280 nan 0.000 0.530 239 L N 2.017 123.332 121.223 0.153 0.000 2.334 239 L HA 0.079 4.419 4.340 0.000 0.000 0.273 239 L C 1.336 178.286 176.870 0.134 0.000 1.013 239 L CA -0.866 54.075 54.840 0.167 0.000 0.816 239 L CB 1.594 43.766 42.059 0.187 0.000 1.278 239 L HN 0.788 nan 8.230 nan 0.000 0.431 240 D N 0.520 120.980 120.400 0.101 0.000 2.549 240 D HA -0.277 4.363 4.640 0.000 0.000 0.199 240 D C 0.482 176.733 176.300 -0.082 0.000 1.034 240 D CA 1.855 55.838 54.000 -0.028 0.000 0.880 240 D CB -0.540 40.212 40.800 -0.080 0.000 1.044 240 D HN 0.424 nan 8.370 nan 0.000 0.469 241 H N 2.259 121.379 119.070 0.082 0.000 2.580 241 H HA 0.220 4.776 4.556 0.000 0.000 0.322 241 H C 0.928 176.291 175.328 0.058 0.000 1.082 241 H CA -0.494 55.591 56.048 0.062 0.000 1.383 241 H CB 0.859 30.652 29.762 0.052 0.000 1.450 241 H HN 0.152 nan 8.280 nan 0.000 0.505 242 N N 1.345 120.141 118.700 0.159 0.000 3.733 242 N HA -0.274 4.466 4.740 0.000 0.000 0.228 242 N C -0.185 175.382 175.510 0.095 0.000 0.875 242 N CA 0.620 53.733 53.050 0.104 0.000 0.959 242 N CB -0.419 38.120 38.487 0.088 0.000 0.790 242 N HN 0.638 nan 8.380 nan 0.000 0.647 243 N N 0.348 119.098 118.700 0.082 0.000 3.044 243 N HA 0.259 4.999 4.740 0.000 0.000 0.254 243 N C -1.269 174.247 175.510 0.010 0.000 1.253 243 N CA -0.021 53.080 53.050 0.084 0.000 0.944 243 N CB 0.133 38.702 38.487 0.136 0.000 1.217 243 N HN 0.324 nan 8.380 nan 0.000 0.498 244 S N 0.139 115.849 115.700 0.017 0.000 2.586 244 S HA 0.368 4.839 4.470 0.000 0.000 0.274 244 S C 0.181 174.722 174.600 -0.099 0.000 1.281 244 S CA -0.558 57.635 58.200 -0.011 0.000 1.035 244 S CB 2.433 65.665 63.200 0.053 0.000 0.962 244 S HN 0.196 nan 8.310 nan 0.000 0.512 245 V N 3.010 122.836 119.914 -0.147 0.000 2.769 245 V HA 0.789 4.909 4.120 0.000 0.000 0.312 245 V C -0.885 175.104 176.094 -0.175 0.000 1.061 245 V CA -0.620 61.540 62.300 -0.233 0.000 0.931 245 V CB 2.071 33.707 31.823 -0.312 0.000 1.010 245 V HN 0.672 nan 8.190 nan 0.000 0.433 246 V N 4.805 124.591 119.914 -0.214 0.000 2.588 246 V HA 0.614 4.734 4.120 0.000 0.000 0.304 246 V C -1.068 174.879 176.094 -0.245 0.000 1.042 246 V CA -0.573 61.512 62.300 -0.358 0.000 0.877 246 V CB 2.091 33.536 31.823 -0.630 0.000 0.996 246 V HN 1.005 nan 8.190 nan 0.000 0.425 247 D N 6.819 127.086 120.400 -0.222 0.000 2.317 247 D HA 0.425 5.065 4.640 0.000 0.000 0.252 247 D C -0.046 176.177 176.300 -0.129 0.000 1.174 247 D CA 0.398 54.331 54.000 -0.112 0.000 0.866 247 D CB 1.352 42.123 40.800 -0.049 0.000 1.127 247 D HN 0.479 nan 8.370 nan 0.000 0.467 248 I N 1.884 122.409 120.570 -0.074 0.000 2.359 248 I HA 0.229 4.399 4.170 0.000 0.000 0.294 248 I C 0.453 176.503 176.117 -0.112 0.000 0.987 248 I CA -0.751 60.509 61.300 -0.068 0.000 1.225 248 I CB 1.414 39.408 38.000 -0.011 0.000 1.366 248 I HN 0.034 nan 8.210 nan 0.000 0.466 249 K N 7.926 128.218 120.400 -0.180 0.000 2.483 249 K HA 0.552 4.872 4.320 0.000 0.000 0.256 249 K C -1.242 175.193 176.600 -0.276 0.000 0.961 249 K CA -0.486 55.573 56.287 -0.379 0.000 0.873 249 K CB 1.093 33.277 32.500 -0.527 0.000 1.107 249 K HN 0.557 nan 8.250 nan 0.000 0.432 250 I N 3.266 123.647 120.570 -0.315 0.000 2.331 250 I HA 0.297 4.467 4.170 0.000 0.000 0.292 250 I C 0.556 176.453 176.117 -0.367 0.000 0.998 250 I CA -0.846 60.186 61.300 -0.446 0.000 1.267 250 I CB 1.755 39.397 38.000 -0.597 0.000 1.386 250 I HN 0.710 nan 8.210 nan 0.000 0.476 251 G N 7.341 115.894 108.800 -0.412 0.000 2.384 251 G HA2 0.596 4.556 3.960 0.000 0.000 0.316 251 G HA3 0.596 4.556 3.960 0.000 0.000 0.316 251 G C -0.549 174.043 174.900 -0.514 0.000 1.160 251 G CA -0.557 44.268 45.100 -0.459 0.000 0.936 251 G HN 0.482 nan 8.290 nan 0.000 0.455 252 L N 3.036 123.906 121.223 -0.589 0.000 2.283 252 L HA 0.176 4.516 4.340 0.000 0.000 0.287 252 L C 0.304 176.998 176.870 -0.294 0.000 1.073 252 L CA -0.767 53.762 54.840 -0.518 0.000 0.822 252 L CB 0.569 42.155 42.059 -0.788 0.000 1.186 252 L HN 0.568 nan 8.230 nan 0.000 0.436 253 N N 0.841 119.445 118.700 -0.161 0.000 2.681 253 N HA -0.220 4.520 4.740 0.000 0.000 0.250 253 N C 1.159 176.627 175.510 -0.070 0.000 1.133 253 N CA 1.413 54.441 53.050 -0.038 0.000 0.732 253 N CB -1.087 37.426 38.487 0.043 0.000 1.107 253 N HN 0.882 nan 8.380 nan 0.000 0.559 254 T N -4.146 110.321 114.554 -0.145 0.000 2.953 254 T HA 0.045 4.396 4.350 0.000 0.000 0.247 254 T C 0.325 175.010 174.700 -0.025 0.000 1.029 254 T CA 0.604 62.630 62.100 -0.124 0.000 1.144 254 T CB 0.178 68.894 68.868 -0.255 0.000 0.870 254 T HN 0.120 nan 8.240 nan 0.000 0.446 255 D N 0.930 121.327 120.400 -0.005 0.000 2.349 255 D HA 0.711 5.351 4.640 0.000 0.000 0.232 255 D C -0.885 175.516 176.300 0.169 0.000 1.071 255 D CA -0.298 53.745 54.000 0.072 0.000 0.832 255 D CB 1.565 42.408 40.800 0.073 0.000 1.086 255 D HN 0.269 nan 8.370 nan 0.000 0.504 256 L N 1.525 122.811 121.223 0.106 0.000 2.491 256 L HA 0.631 4.971 4.340 0.000 0.000 0.254 256 L C -0.595 176.136 176.870 -0.233 0.000 1.048 256 L CA -1.085 53.761 54.840 0.009 0.000 0.855 256 L CB 1.988 44.041 42.059 -0.009 0.000 1.466 256 L HN 0.111 nan 8.230 nan 0.000 0.409 257 R N 0.269 120.508 120.500 -0.435 0.000 2.778 257 R HA 0.499 4.840 4.340 0.000 0.000 0.277 257 R C -2.021 174.135 176.300 -0.239 0.000 0.977 257 R CA -1.919 53.918 56.100 -0.438 0.000 0.950 257 R CB 1.408 31.264 30.300 -0.739 0.000 1.165 257 R HN 0.119 nan 8.270 nan 0.000 0.474 258 P HA -0.104 nan 4.420 nan 0.000 0.217 258 P C 0.245 177.481 177.300 -0.106 0.000 1.148 258 P CA 1.408 64.439 63.100 -0.115 0.000 0.828 258 P CB 0.324 31.970 31.700 -0.091 0.000 0.783 259 T N -1.537 112.944 114.554 -0.121 0.000 3.088 259 T HA 0.207 4.557 4.350 0.000 0.000 0.259 259 T C 0.956 175.608 174.700 -0.079 0.000 1.122 259 T CA 0.379 62.426 62.100 -0.089 0.000 1.095 259 T CB -0.270 68.549 68.868 -0.082 0.000 0.930 259 T HN 0.088 nan 8.240 nan 0.000 0.508 260 A N 0.453 123.210 122.820 -0.106 0.000 2.327 260 A HA 0.798 5.118 4.320 0.000 0.000 0.283 260 A C 1.425 178.970 177.584 -0.064 0.000 1.127 260 A CA -0.144 51.862 52.037 -0.051 0.000 0.810 260 A CB 0.525 19.495 19.000 -0.049 0.000 1.066 260 A HN 0.279 nan 8.150 nan 0.000 0.492 261 A N 1.734 124.513 122.820 -0.069 0.000 1.887 261 A HA 0.445 4.766 4.320 0.000 0.000 0.212 261 A C 0.307 177.623 177.584 -0.446 0.000 1.198 261 A CA 0.923 52.765 52.037 -0.325 0.000 0.628 261 A CB -0.173 18.547 19.000 -0.466 0.000 0.847 261 A HN 0.796 nan 8.150 nan 0.000 0.449 262 Y N -2.058 118.338 120.300 0.159 0.000 2.602 262 Y HA 0.644 5.195 4.550 0.000 0.000 0.342 262 Y C 0.463 176.537 175.900 0.290 0.000 1.029 262 Y CA -0.748 57.459 58.100 0.177 0.000 1.080 262 Y CB 1.564 40.115 38.460 0.151 0.000 1.284 262 Y HN 0.231 nan 8.280 nan 0.000 0.485 263 G N 0.545 109.572 108.800 0.378 0.000 2.660 263 G HA2 0.654 4.614 3.960 0.000 0.000 0.294 263 G HA3 0.654 4.614 3.960 0.000 0.000 0.294 263 G C -2.513 172.452 174.900 0.109 0.000 1.369 263 G CA -0.802 44.455 45.100 0.262 0.000 0.912 263 G HN 0.426 nan 8.290 nan 0.000 0.479 264 L N 1.760 122.979 121.223 -0.006 0.000 2.617 264 L HA 0.548 4.888 4.340 0.000 0.000 0.259 264 L C 0.051 176.644 176.870 -0.463 0.000 0.995 264 L CA -0.656 54.052 54.840 -0.220 0.000 0.899 264 L CB 1.541 43.618 42.059 0.030 0.000 1.181 264 L HN 0.765 nan 8.230 nan 0.000 0.437 265 S N 2.604 117.976 115.700 -0.546 0.000 2.475 265 S HA 0.820 5.290 4.470 0.000 0.000 0.298 265 S C -0.789 173.456 174.600 -0.591 0.000 1.119 265 S CA -0.416 57.526 58.200 -0.429 0.000 1.085 265 S CB 1.090 64.158 63.200 -0.220 0.000 1.028 265 S HN 0.241 nan 8.310 nan 0.000 0.489 266 F N 1.349 121.231 119.950 -0.113 0.000 2.460 266 F HA 0.448 4.975 4.527 0.000 0.000 0.341 266 F C 0.396 176.157 175.800 -0.063 0.000 1.130 266 F CA -0.480 57.459 58.000 -0.102 0.000 0.962 266 F CB 2.247 41.204 39.000 -0.071 0.000 1.171 266 F HN 0.546 nan 8.300 nan 0.000 0.436 267 T N 4.744 119.332 114.554 0.056 0.000 2.797 267 T HA 0.625 4.975 4.350 0.000 0.000 0.279 267 T C -0.233 174.452 174.700 -0.025 0.000 0.991 267 T CA -0.637 61.472 62.100 0.016 0.000 0.979 267 T CB 1.226 70.073 68.868 -0.036 0.000 0.943 267 T HN 0.408 nan 8.240 nan 0.000 0.444 268 M N 2.732 122.310 119.600 -0.038 0.000 2.253 268 M HA 0.378 4.858 4.480 0.000 0.000 0.314 268 M C -0.549 175.622 176.300 -0.215 0.000 1.019 268 M CA -0.641 54.556 55.300 -0.171 0.000 0.932 268 M CB 1.990 34.460 32.600 -0.217 0.000 1.606 268 M HN 0.469 nan 8.290 nan 0.000 0.430 269 T N 3.248 117.638 114.554 -0.274 0.000 2.779 269 T HA 0.604 4.955 4.350 0.000 0.000 0.280 269 T C -0.662 173.852 174.700 -0.310 0.000 0.987 269 T CA -0.363 61.631 62.100 -0.177 0.000 0.966 269 T CB 0.550 69.369 68.868 -0.082 0.000 0.933 269 T HN 0.257 nan 8.240 nan 0.000 0.442 270 F N 1.637 121.523 119.950 -0.106 0.000 2.377 270 F HA 0.293 4.820 4.527 0.000 0.000 0.328 270 F C 2.330 178.081 175.800 -0.081 0.000 1.094 270 F CA -0.807 57.124 58.000 -0.114 0.000 1.093 270 F CB 1.146 40.051 39.000 -0.158 0.000 1.214 270 F HN 0.680 nan 8.300 nan 0.000 0.518 271 T N -1.762 112.852 114.554 0.101 0.000 2.803 271 T HA -0.161 4.189 4.350 0.000 0.000 0.269 271 T C 0.756 175.480 174.700 0.040 0.000 1.052 271 T CA 1.912 64.036 62.100 0.039 0.000 1.136 271 T CB -0.406 68.474 68.868 0.020 0.000 0.864 271 T HN 0.700 nan 8.240 nan 0.000 0.467 272 N N 0.623 119.357 118.700 0.056 0.000 2.517 272 N HA 0.256 4.996 4.740 0.000 0.000 0.121 272 N C -0.379 175.134 175.510 0.004 0.000 1.776 272 N CA -0.155 52.907 53.050 0.019 0.000 1.255 272 N CB 0.461 38.946 38.487 -0.004 0.000 0.954 272 N HN 0.236 nan 8.380 nan 0.000 0.414 273 S N 1.021 116.689 115.700 -0.053 0.000 2.489 273 S HA 0.636 5.106 4.470 0.000 0.000 0.291 273 S C -2.700 171.740 174.600 -0.267 0.000 1.151 273 S CA -1.262 56.866 58.200 -0.119 0.000 1.082 273 S CB 0.344 63.483 63.200 -0.102 0.000 1.019 273 S HN 0.216 nan 8.310 nan 0.000 0.492 274 P HA 0.265 nan 4.420 nan 0.000 0.267 274 P C -2.531 174.404 177.300 -0.609 0.000 1.200 274 P CA -0.855 61.642 63.100 -1.005 0.000 0.772 274 P CB -0.409 30.680 31.700 -1.019 0.000 0.855 275 P HA 0.108 nan 4.420 nan 0.000 0.279 275 P C 0.939 178.146 177.300 -0.156 0.000 1.252 275 P CA -0.312 62.636 63.100 -0.252 0.000 0.811 275 P CB 0.141 31.768 31.700 -0.122 0.000 1.035 276 T N -2.868 111.643 114.554 -0.071 0.000 2.929 276 T HA -0.025 4.325 4.350 0.000 0.000 0.271 276 T C 0.776 175.509 174.700 0.056 0.000 1.085 276 T CA 0.894 62.981 62.100 -0.022 0.000 1.125 276 T CB -0.285 68.570 68.868 -0.021 0.000 0.874 276 T HN 0.421 nan 8.240 nan 0.000 0.494 277 S N 0.199 115.964 115.700 0.108 0.000 2.536 277 S HA 0.663 5.133 4.470 0.000 0.000 0.271 277 S C -1.717 173.062 174.600 0.297 0.000 1.134 277 S CA -1.196 57.097 58.200 0.157 0.000 0.897 277 S CB 1.102 64.346 63.200 0.073 0.000 1.094 277 S HN 0.593 nan 8.310 nan 0.000 0.473 278 F N 0.366 120.336 119.950 0.034 0.000 2.725 278 F HA 0.792 5.319 4.527 0.000 0.000 0.309 278 F C -0.536 175.313 175.800 0.082 0.000 1.132 278 F CA -0.665 57.380 58.000 0.074 0.000 0.957 278 F CB 0.785 39.838 39.000 0.089 0.000 1.286 278 F HN 0.752 nan 8.300 nan 0.000 0.440 279 G N 1.018 109.881 108.800 0.105 0.000 2.687 279 G HA2 0.565 4.525 3.960 0.000 0.000 0.301 279 G HA3 0.565 4.525 3.960 0.000 0.000 0.301 279 G C -1.073 173.923 174.900 0.160 0.000 1.416 279 G CA -0.524 44.592 45.100 0.026 0.000 1.005 279 G HN 1.019 nan 8.290 nan 0.000 0.509 280 T N -0.410 114.242 114.554 0.163 0.000 2.902 280 T HA 0.574 4.924 4.350 0.000 0.000 0.280 280 T C 0.405 175.167 174.700 0.104 0.000 0.992 280 T CA -0.489 61.708 62.100 0.162 0.000 1.015 280 T CB 1.607 70.573 68.868 0.163 0.000 1.044 280 T HN 0.590 nan 8.240 nan 0.000 0.520 281 D N 0.557 121.022 120.400 0.109 0.000 2.376 281 D HA 0.231 4.871 4.640 0.000 0.000 0.268 281 D C -0.213 176.132 176.300 0.074 0.000 1.252 281 D CA -0.831 53.215 54.000 0.076 0.000 1.041 281 D CB -0.061 40.779 40.800 0.067 0.000 1.109 281 D HN 0.454 nan 8.370 nan 0.000 0.552 282 L N -0.183 121.076 121.223 0.060 0.000 2.289 282 L HA 0.467 4.807 4.340 0.000 0.000 0.285 282 L C -0.871 176.051 176.870 0.087 0.000 1.049 282 L CA -0.694 54.188 54.840 0.069 0.000 0.804 282 L CB 1.149 43.238 42.059 0.051 0.000 1.195 282 L HN 0.286 nan 8.230 nan 0.000 0.428 283 V N 5.273 125.261 119.914 0.123 0.000 2.823 283 V HA 0.602 4.722 4.120 0.000 0.000 0.312 283 V C -0.555 175.670 176.094 0.218 0.000 1.072 283 V CA -0.510 61.888 62.300 0.164 0.000 0.937 283 V CB 2.243 34.173 31.823 0.178 0.000 1.013 283 V HN 0.945 nan 8.190 nan 0.000 0.430 284 Q N 3.796 123.725 119.800 0.215 0.000 2.416 284 Q HA 0.919 5.259 4.340 0.000 0.000 0.279 284 Q C -1.375 174.817 176.000 0.320 0.000 1.101 284 Q CA -0.745 55.155 55.803 0.162 0.000 0.830 284 Q CB 2.833 31.595 28.738 0.040 0.000 1.402 284 Q HN 0.686 nan 8.270 nan 0.000 0.445 285 F N -2.799 117.202 119.950 0.086 0.000 2.708 285 F HA 0.761 5.288 4.527 0.000 0.000 0.309 285 F C -1.044 174.792 175.800 0.061 0.000 1.120 285 F CA -0.741 57.316 58.000 0.094 0.000 0.978 285 F CB 0.902 39.986 39.000 0.140 0.000 1.283 285 F HN 0.768 nan 8.300 nan 0.000 0.439 286 G N 1.250 110.141 108.800 0.151 0.000 2.448 286 G HA2 0.694 4.654 3.960 0.000 0.000 0.324 286 G HA3 0.694 4.654 3.960 0.000 0.000 0.324 286 G C -2.166 172.839 174.900 0.176 0.000 1.203 286 G CA -0.954 44.150 45.100 0.007 0.000 0.954 286 G HN 1.230 nan 8.290 nan 0.000 0.480 287 Y N -0.542 119.809 120.300 0.085 0.000 2.670 287 Y HA 0.717 5.268 4.550 0.000 0.000 0.334 287 Y C -1.375 174.617 175.900 0.153 0.000 1.185 287 Y CA -1.910 56.251 58.100 0.101 0.000 1.053 287 Y CB 0.903 39.347 38.460 -0.026 0.000 1.298 287 Y HN 0.420 nan 8.280 nan 0.000 0.459 288 L N 2.722 124.296 121.223 0.586 0.000 2.367 288 L HA 0.570 4.910 4.340 0.000 0.000 0.275 288 L C 0.851 177.940 176.870 0.365 0.000 1.129 288 L CA 0.390 55.441 54.840 0.351 0.000 0.839 288 L CB 0.587 42.779 42.059 0.222 0.000 1.133 288 L HN 0.971 nan 8.230 nan 0.000 0.453 289 G N 2.068 110.940 108.800 0.121 0.000 2.537 289 G HA2 0.393 4.353 3.960 0.000 0.000 0.273 289 G HA3 0.393 4.353 3.960 0.000 0.000 0.273 289 G C -0.590 174.349 174.900 0.064 0.000 1.189 289 G CA -0.372 44.770 45.100 0.069 0.000 0.881 289 G HN 0.553 nan 8.290 nan 0.000 0.535 290 Q N 0.601 120.420 119.800 0.030 0.000 2.267 290 Q HA 0.410 4.750 4.340 0.000 0.000 0.255 290 Q C -0.082 175.962 176.000 0.073 0.000 0.923 290 Q CA 0.075 55.898 55.803 0.032 0.000 0.925 290 Q CB 0.518 29.229 28.738 -0.045 0.000 1.195 290 Q HN 0.632 nan 8.270 nan 0.000 0.417 291 D N 0.000 120.461 120.400 0.102 0.000 6.856 291 D HA 0.000 4.640 4.640 0.000 0.000 0.175 291 D CA 0.000 54.106 54.000 0.176 0.000 0.868 291 D CB 0.000 40.968 40.800 0.279 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683