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_D 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 0.000 176.566 176.870 -0.506 0.000 1.165 116 L CA 0.000 54.593 54.840 -0.412 0.000 0.813 116 L CB 0.000 41.725 42.059 -0.557 0.000 0.961 117 V N 0.313 119.956 119.914 -0.452 0.000 2.417 117 V HA 0.659 4.779 4.120 0.000 0.000 0.291 117 V C -0.427 175.405 176.094 -0.437 0.000 1.024 117 V CA -0.684 61.386 62.300 -0.383 0.000 0.861 117 V CB 1.098 32.802 31.823 -0.197 0.000 0.985 117 V HN 0.524 nan 8.190 nan 0.000 0.436 118 Y N 5.464 125.656 120.300 -0.180 0.000 2.300 118 Y HA 0.608 5.158 4.550 -0.000 0.000 0.328 118 Y C -1.210 174.611 175.900 -0.131 0.000 1.270 118 Y CA -1.652 56.340 58.100 -0.180 0.000 1.352 118 Y CB 0.428 38.782 38.460 -0.177 0.000 1.286 118 Y HN 0.555 nan 8.280 nan 0.000 0.536 119 P HA 0.254 nan 4.420 nan 0.000 0.289 119 P C -1.076 176.174 177.300 -0.083 0.000 1.299 119 P CA -0.516 62.564 63.100 -0.034 0.000 0.766 119 P CB 0.790 32.476 31.700 -0.023 0.000 1.226 120 T N 0.403 114.842 114.554 -0.192 0.000 2.890 120 T HA 0.478 4.828 4.350 0.000 0.000 0.295 120 T C -0.151 174.333 174.700 -0.359 0.000 0.993 120 T CA -0.429 61.506 62.100 -0.276 0.000 0.979 120 T CB 0.304 68.934 68.868 -0.396 0.000 0.967 120 T HN 0.158 nan 8.240 nan 0.000 0.441 121 L N 4.552 125.602 121.223 -0.288 0.000 2.325 121 L HA 0.824 5.164 4.340 0.000 0.000 0.279 121 L C -0.486 176.170 176.870 -0.356 0.000 1.054 121 L CA -0.818 53.748 54.840 -0.457 0.000 0.804 121 L CB 0.994 42.776 42.059 -0.462 0.000 1.200 121 L HN 0.696 nan 8.230 nan 0.000 0.436 122 W N 0.919 121.752 121.300 -0.779 0.000 2.937 122 W HA 0.337 4.997 4.660 0.000 0.000 0.360 122 W C 0.002 176.412 176.519 -0.181 0.000 1.215 122 W CA -0.929 56.218 57.345 -0.331 0.000 1.183 122 W CB 0.378 29.762 29.460 -0.127 0.000 1.458 122 W HN 0.424 nan 8.180 nan 0.000 0.574 123 T N -0.346 114.286 114.554 0.131 0.000 3.107 123 T HA 0.480 4.830 4.350 0.000 0.000 0.249 123 T C 0.876 175.312 174.700 -0.441 0.000 1.096 123 T CA 0.681 62.784 62.100 0.004 0.000 1.012 123 T CB -0.675 68.257 68.868 0.106 0.000 0.977 123 T HN 1.984 nan 8.240 nan 0.000 0.527 124 G N 2.496 110.561 108.800 -1.225 0.000 2.699 124 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 124 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 124 G C -2.076 172.164 174.900 -1.100 0.000 1.301 124 G CA -0.433 43.710 45.100 -1.595 0.000 0.816 124 G HN 0.097 nan 8.290 nan 0.000 0.595 125 P HA 0.199 nan 4.420 nan 0.000 0.216 125 P C 0.821 177.992 177.300 -0.214 0.000 1.153 125 P CA 2.269 65.131 63.100 -0.398 0.000 0.844 125 P CB 0.339 31.923 31.700 -0.193 0.000 0.787 126 A N 0.613 123.308 122.820 -0.209 0.000 3.216 126 A HA 0.514 4.834 4.320 0.000 0.000 0.321 126 A C -2.375 175.132 177.584 -0.128 0.000 1.042 126 A CA -1.035 50.926 52.037 -0.126 0.000 0.838 126 A CB -0.092 18.858 19.000 -0.082 0.000 1.136 126 A HN 0.095 nan 8.150 nan 0.000 0.483 127 P HA 0.411 nan 4.420 nan 0.000 0.276 127 P C -0.135 177.116 177.300 -0.082 0.000 1.252 127 P CA -0.143 62.887 63.100 -0.117 0.000 0.802 127 P CB 1.004 32.634 31.700 -0.117 0.000 1.035 128 E N -0.313 119.845 120.200 -0.070 0.000 2.602 128 E HA 0.462 4.812 4.350 0.000 0.000 0.255 128 E C -0.044 176.518 176.600 -0.063 0.000 1.268 128 E CA -1.026 55.339 56.400 -0.059 0.000 1.007 128 E CB 0.373 30.044 29.700 -0.049 0.000 1.208 128 E HN 0.542 nan 8.360 nan 0.000 0.584 129 A N 2.127 124.910 122.820 -0.062 0.000 2.573 129 A HA -0.068 4.252 4.320 0.000 0.000 0.250 129 A C 0.308 177.842 177.584 -0.082 0.000 1.049 129 A CA 0.364 52.355 52.037 -0.076 0.000 0.767 129 A CB -0.454 18.505 19.000 -0.067 0.000 0.965 129 A HN 0.670 nan 8.150 nan 0.000 0.514 130 N N 0.818 119.454 118.700 -0.107 0.000 2.036 130 N HA 0.150 4.890 4.740 0.000 0.000 0.228 130 N C -0.957 174.463 175.510 -0.150 0.000 1.368 130 N CA 0.058 53.048 53.050 -0.099 0.000 0.846 130 N CB 0.310 38.758 38.487 -0.064 0.000 1.145 130 N HN 0.272 nan 8.380 nan 0.000 0.502 131 V N 0.792 120.564 119.914 -0.238 0.000 2.577 131 V HA 0.525 4.645 4.120 0.000 0.000 0.303 131 V C -0.773 175.015 176.094 -0.509 0.000 1.042 131 V CA -0.540 61.540 62.300 -0.367 0.000 0.872 131 V CB 1.831 33.379 31.823 -0.459 0.000 0.998 131 V HN 0.254 nan 8.190 nan 0.000 0.423 132 T N 6.237 120.559 114.554 -0.386 0.000 2.758 132 T HA 0.625 4.975 4.350 0.000 0.000 0.285 132 T C -0.535 174.000 174.700 -0.275 0.000 0.981 132 T CA -0.189 61.728 62.100 -0.304 0.000 0.965 132 T CB -0.047 68.744 68.868 -0.128 0.000 0.927 132 T HN 0.260 nan 8.240 nan 0.000 0.448 133 F N 2.834 122.796 119.950 0.019 0.000 2.418 133 F HA 0.325 4.852 4.527 -0.000 0.000 0.341 133 F C 1.608 177.423 175.800 0.024 0.000 1.120 133 F CA -0.779 57.240 58.000 0.032 0.000 1.232 133 F CB 0.647 39.684 39.000 0.061 0.000 1.175 133 F HN 0.464 nan 8.300 nan 0.000 0.569 134 S N 1.605 117.442 115.700 0.229 0.000 2.702 134 S HA 0.241 4.711 4.470 0.000 0.000 0.314 134 S C 1.063 175.731 174.600 0.113 0.000 1.244 134 S CA 0.504 58.783 58.200 0.131 0.000 1.058 134 S CB -0.222 63.043 63.200 0.109 0.000 0.783 134 S HN 1.233 nan 8.310 nan 0.000 0.503 135 G N 2.131 110.978 108.800 0.078 0.000 2.159 135 G HA2 -0.218 3.742 3.960 0.000 0.000 0.256 135 G HA3 -0.218 3.742 3.960 0.000 0.000 0.256 135 G C -0.297 174.641 174.900 0.063 0.000 0.977 135 G CA 0.121 45.257 45.100 0.060 0.000 0.652 135 G HN 0.685 nan 8.290 nan 0.000 0.531 136 E N -0.530 119.717 120.200 0.078 0.000 2.256 136 E HA 0.417 4.767 4.350 0.000 0.000 0.267 136 E C 1.024 177.648 176.600 0.039 0.000 0.892 136 E CA -0.330 56.111 56.400 0.069 0.000 0.775 136 E CB 0.949 30.717 29.700 0.114 0.000 1.207 136 E HN 0.254 nan 8.360 nan 0.000 0.420 137 N N 0.134 118.850 118.700 0.027 0.000 2.336 137 N HA -0.035 4.705 4.740 0.000 0.000 0.177 137 N C 0.333 175.844 175.510 0.002 0.000 1.018 137 N CA 0.309 53.366 53.050 0.013 0.000 0.878 137 N CB 0.302 38.796 38.487 0.011 0.000 0.997 137 N HN 0.044 nan 8.380 nan 0.000 0.433 138 S N 0.916 116.618 115.700 0.003 0.000 2.672 138 S HA 0.456 4.926 4.470 0.000 0.000 0.276 138 S C -2.613 171.970 174.600 -0.029 0.000 1.207 138 S CA -1.239 56.955 58.200 -0.011 0.000 1.002 138 S CB 1.181 64.378 63.200 -0.005 0.000 0.998 138 S HN 0.217 nan 8.310 nan 0.000 0.542 139 P HA 0.205 nan 4.420 nan 0.000 0.276 139 P C -0.336 176.916 177.300 -0.080 0.000 1.243 139 P CA -0.214 62.825 63.100 -0.102 0.000 0.768 139 P CB 0.877 32.516 31.700 -0.101 0.000 0.856 140 S N 1.543 117.186 115.700 -0.096 0.000 2.701 140 S HA 0.471 4.941 4.470 0.000 0.000 0.242 140 S C 0.681 175.306 174.600 0.042 0.000 1.025 140 S CA -0.324 57.886 58.200 0.018 0.000 1.016 140 S CB 0.228 63.521 63.200 0.155 0.000 0.977 140 S HN 0.572 nan 8.310 nan 0.000 0.546 141 G N 0.762 109.477 108.800 -0.142 0.000 2.660 141 G HA2 0.697 4.657 3.960 0.000 0.000 0.294 141 G HA3 0.697 4.657 3.960 0.000 0.000 0.294 141 G C -1.487 173.321 174.900 -0.152 0.000 1.369 141 G CA -0.871 44.169 45.100 -0.100 0.000 0.912 141 G HN 0.294 nan 8.290 nan 0.000 0.479 142 I N 0.965 121.477 120.570 -0.097 0.000 2.362 142 I HA 0.325 4.495 4.170 0.000 0.000 0.289 142 I C -0.913 175.162 176.117 -0.069 0.000 0.994 142 I CA -0.729 60.519 61.300 -0.088 0.000 1.158 142 I CB 1.875 39.832 38.000 -0.072 0.000 1.315 142 I HN 0.230 nan 8.210 nan 0.000 0.451 143 L N 7.877 129.054 121.223 -0.078 0.000 2.287 143 L HA 0.476 4.816 4.340 0.000 0.000 0.287 143 L C -0.469 176.385 176.870 -0.026 0.000 1.022 143 L CA -0.150 54.650 54.840 -0.067 0.000 0.814 143 L CB 0.859 42.849 42.059 -0.115 0.000 1.217 143 L HN 0.465 nan 8.230 nan 0.000 0.420 144 R N 5.655 126.154 120.500 -0.001 0.000 2.247 144 R HA 0.543 4.883 4.340 0.000 0.000 0.329 144 R C -1.407 174.953 176.300 0.100 0.000 1.014 144 R CA -0.785 55.336 56.100 0.035 0.000 0.907 144 R CB 1.147 31.462 30.300 0.026 0.000 1.146 144 R HN 0.478 nan 8.270 nan 0.000 0.499 145 L N 2.601 123.933 121.223 0.182 0.000 2.362 145 L HA 0.572 4.912 4.340 0.000 0.000 0.271 145 L C -1.377 175.734 176.870 0.401 0.000 1.002 145 L CA -0.747 54.273 54.840 0.300 0.000 0.818 145 L CB 2.050 44.318 42.059 0.348 0.000 1.298 145 L HN 0.707 nan 8.230 nan 0.000 0.420 146 C N 6.185 125.691 119.300 0.344 0.000 2.705 146 C HA 0.611 5.071 4.460 0.000 0.000 0.369 146 C C -1.222 173.860 174.990 0.152 0.000 1.069 146 C CA -0.849 58.350 59.018 0.302 0.000 1.260 146 C CB 0.183 28.101 27.740 0.297 0.000 1.764 146 C HN 0.792 nan 8.230 nan 0.000 0.469 147 L N 5.496 126.802 121.223 0.138 0.000 2.295 147 L HA 0.705 5.045 4.340 0.000 0.000 0.285 147 L C 0.257 177.074 176.870 -0.089 0.000 1.035 147 L CA 0.139 54.986 54.840 0.010 0.000 0.806 147 L CB 1.760 43.883 42.059 0.106 0.000 1.214 147 L HN 0.668 nan 8.230 nan 0.000 0.426 148 S N 2.124 117.736 115.700 -0.146 0.000 2.570 148 S HA 0.704 5.174 4.470 0.000 0.000 0.286 148 S C -0.895 173.596 174.600 -0.181 0.000 1.099 148 S CA -0.815 57.294 58.200 -0.152 0.000 0.913 148 S CB 2.704 65.819 63.200 -0.142 0.000 1.085 148 S HN 0.587 nan 8.310 nan 0.000 0.480 149 R N 0.431 120.837 120.500 -0.157 0.000 2.750 149 R HA 0.722 5.062 4.340 0.000 0.000 0.281 149 R C -1.452 174.785 176.300 -0.105 0.000 0.972 149 R CA -0.293 55.674 56.100 -0.223 0.000 0.912 149 R CB 1.934 31.972 30.300 -0.437 0.000 1.187 149 R HN 0.634 nan 8.270 nan 0.000 0.464 150 T N 2.128 116.613 114.554 -0.115 0.000 2.971 150 T HA 0.534 4.884 4.350 0.000 0.000 0.304 150 T C 0.397 175.081 174.700 -0.028 0.000 1.038 150 T CA 0.629 62.720 62.100 -0.014 0.000 1.007 150 T CB 1.201 70.054 68.868 -0.025 0.000 1.055 150 T HN 0.949 nan 8.240 nan 0.000 0.451 151 G N 4.012 112.851 108.800 0.066 0.000 2.660 151 G HA2 -0.267 3.693 3.960 0.000 0.000 0.321 151 G HA3 -0.267 3.693 3.960 0.000 0.000 0.321 151 G C 1.159 176.042 174.900 -0.028 0.000 1.246 151 G CA 0.703 45.832 45.100 0.049 0.000 1.000 151 G HN 1.617 nan 8.290 nan 0.000 0.550 152 G N -0.773 108.007 108.800 -0.034 0.000 2.838 152 G HA2 0.400 4.360 3.960 0.000 0.000 0.210 152 G HA3 0.400 4.360 3.960 0.000 0.000 0.210 152 G C 0.697 175.548 174.900 -0.082 0.000 1.153 152 G CA 1.552 46.623 45.100 -0.047 0.000 0.778 152 G HN 0.946 nan 8.290 nan 0.000 0.539 153 T N 1.210 115.702 114.554 -0.103 0.000 2.767 153 T HA 0.477 4.827 4.350 0.000 0.000 0.288 153 T C -0.212 174.345 174.700 -0.239 0.000 0.963 153 T CA -0.332 61.691 62.100 -0.128 0.000 1.019 153 T CB 2.368 71.184 68.868 -0.087 0.000 0.923 153 T HN -0.116 nan 8.240 nan 0.000 0.468 154 V N 4.849 124.542 119.914 -0.370 0.000 2.509 154 V HA 0.418 4.538 4.120 0.000 0.000 0.284 154 V C -0.094 175.693 176.094 -0.511 0.000 1.047 154 V CA -0.695 61.300 62.300 -0.509 0.000 0.952 154 V CB 0.974 32.300 31.823 -0.828 0.000 0.988 154 V HN 0.694 nan 8.190 nan 0.000 0.469 155 I N 3.490 123.830 120.570 -0.384 0.000 2.404 155 I HA 0.683 4.853 4.170 0.000 0.000 0.293 155 I C 0.680 176.534 176.117 -0.439 0.000 0.992 155 I CA 0.140 61.222 61.300 -0.363 0.000 1.149 155 I CB 1.716 39.580 38.000 -0.227 0.000 1.315 155 I HN 0.685 nan 8.210 nan 0.000 0.446 156 G N 2.817 111.177 108.800 -0.733 0.000 2.416 156 G HA2 0.700 4.660 3.960 0.000 0.000 0.329 156 G HA3 0.700 4.660 3.960 0.000 0.000 0.329 156 G C -0.803 173.738 174.900 -0.598 0.000 1.173 156 G CA -0.504 43.995 45.100 -1.002 0.000 0.929 156 G HN 0.582 nan 8.290 nan 0.000 0.475 157 T N -0.790 113.657 114.554 -0.178 0.000 2.861 157 T HA 0.668 5.018 4.350 0.000 0.000 0.287 157 T C -1.030 173.784 174.700 0.190 0.000 1.003 157 T CA -0.797 61.326 62.100 0.038 0.000 0.977 157 T CB 1.867 70.763 68.868 0.046 0.000 0.996 157 T HN 0.711 nan 8.240 nan 0.000 0.448 158 L N 2.435 123.807 121.223 0.249 0.000 2.464 158 L HA 0.832 5.172 4.340 0.000 0.000 0.266 158 L C -0.745 176.219 176.870 0.155 0.000 0.965 158 L CA -0.062 54.922 54.840 0.240 0.000 0.833 158 L CB 2.217 44.492 42.059 0.361 0.000 1.296 158 L HN 1.128 nan 8.230 nan 0.000 0.405 159 S N 3.341 119.101 115.700 0.101 0.000 2.588 159 S HA 0.912 5.382 4.470 0.000 0.000 0.275 159 S C -1.474 173.158 174.600 0.053 0.000 1.130 159 S CA -0.695 57.555 58.200 0.084 0.000 0.855 159 S CB 1.908 65.155 63.200 0.078 0.000 1.116 159 S HN 0.993 nan 8.310 nan 0.000 0.472 160 V N 2.284 122.243 119.914 0.076 0.000 2.777 160 V HA 0.700 4.820 4.120 0.000 0.000 0.306 160 V C -1.560 174.574 176.094 0.067 0.000 1.112 160 V CA -0.277 62.070 62.300 0.078 0.000 0.917 160 V CB 1.690 33.593 31.823 0.133 0.000 1.018 160 V HN 1.207 nan 8.190 nan 0.000 0.426 161 Q N 5.140 124.903 119.800 -0.062 0.000 2.413 161 Q HA 0.935 5.275 4.340 0.000 0.000 0.276 161 Q C -0.608 175.139 176.000 -0.422 0.000 1.099 161 Q CA -0.298 55.325 55.803 -0.300 0.000 0.814 161 Q CB 2.790 31.422 28.738 -0.176 0.000 1.379 161 Q HN 1.072 nan 8.270 nan 0.000 0.436 162 G N 0.324 108.575 108.800 -0.916 0.000 2.619 162 G HA2 0.631 4.591 3.960 0.000 0.000 0.305 162 G HA3 0.631 4.591 3.960 0.000 0.000 0.305 162 G C -1.583 173.108 174.900 -0.349 0.000 1.330 162 G CA -0.420 44.421 45.100 -0.432 0.000 0.789 162 G HN 1.028 nan 8.290 nan 0.000 0.487 163 S N -0.592 115.115 115.700 0.013 0.000 2.626 163 S HA 0.519 4.989 4.470 0.000 0.000 0.275 163 S C -1.020 173.650 174.600 0.117 0.000 1.175 163 S CA -0.744 57.483 58.200 0.046 0.000 0.982 163 S CB 1.052 64.254 63.200 0.004 0.000 1.093 163 S HN 0.703 nan 8.310 nan 0.000 0.472 164 L N 3.365 124.634 121.223 0.076 0.000 2.278 164 L HA 0.376 4.716 4.340 0.000 0.000 0.287 164 L C 1.924 178.813 176.870 0.032 0.000 1.072 164 L CA -0.541 54.328 54.840 0.050 0.000 0.819 164 L CB 0.998 43.038 42.059 -0.032 0.000 1.176 164 L HN 1.052 nan 8.230 nan 0.000 0.435 165 T N -1.242 113.340 114.554 0.047 0.000 2.962 165 T HA -0.070 4.280 4.350 0.000 0.000 0.270 165 T C 0.751 175.458 174.700 0.011 0.000 1.088 165 T CA 0.301 62.417 62.100 0.027 0.000 1.127 165 T CB -0.301 68.586 68.868 0.032 0.000 0.883 165 T HN 0.680 nan 8.240 nan 0.000 0.493 166 N N 1.828 120.533 118.700 0.009 0.000 2.370 166 N HA 0.337 5.077 4.740 0.000 0.000 0.303 166 N C -3.323 172.169 175.510 -0.029 0.000 1.103 166 N CA -2.428 50.618 53.050 -0.007 0.000 0.848 166 N CB 1.676 40.163 38.487 -0.000 0.000 1.235 166 N HN 0.025 nan 8.380 nan 0.000 0.496 167 P HA 0.076 nan 4.420 nan 0.000 0.268 167 P C -0.298 176.963 177.300 -0.065 0.000 1.541 167 P CA -0.244 62.820 63.100 -0.061 0.000 1.093 167 P CB -0.380 31.289 31.700 -0.052 0.000 1.551 168 S N 1.714 117.364 115.700 -0.083 0.000 2.443 168 S HA 0.100 4.570 4.470 0.000 0.000 0.284 168 S C 0.436 174.991 174.600 -0.075 0.000 1.206 168 S CA -0.305 57.852 58.200 -0.071 0.000 1.074 168 S CB -0.552 62.601 63.200 -0.079 0.000 0.963 168 S HN 0.280 nan 8.310 nan 0.000 0.501 169 T N 4.468 118.992 114.554 -0.051 0.000 3.121 169 T HA 0.484 4.834 4.350 0.000 0.000 0.256 169 T C 0.532 175.209 174.700 -0.038 0.000 0.942 169 T CA 0.408 62.481 62.100 -0.044 0.000 1.158 169 T CB -0.832 68.018 68.868 -0.030 0.000 0.963 169 T HN 1.109 nan 8.240 nan 0.000 0.660 170 G N 2.876 111.648 108.800 -0.047 0.000 2.174 170 G HA2 0.249 4.209 3.960 0.000 0.000 0.312 170 G HA3 0.249 4.209 3.960 0.000 0.000 0.312 170 G C 0.427 175.306 174.900 -0.034 0.000 1.663 170 G CA -0.733 44.348 45.100 -0.031 0.000 0.920 170 G HN 0.294 nan 8.290 nan 0.000 0.664 171 Q N 0.928 120.723 119.800 -0.008 0.000 2.224 171 Q HA -0.049 4.291 4.340 0.000 0.000 0.203 171 Q C 1.078 177.144 176.000 0.111 0.000 0.970 171 Q CA 1.604 57.425 55.803 0.030 0.000 0.865 171 Q CB -0.431 28.326 28.738 0.031 0.000 0.922 171 Q HN 0.955 nan 8.270 nan 0.000 0.445 172 T N -0.988 113.605 114.554 0.064 0.000 2.912 172 T HA 0.580 4.930 4.350 0.000 0.000 0.280 172 T C -0.682 174.061 174.700 0.071 0.000 0.989 172 T CA -0.902 61.241 62.100 0.071 0.000 0.995 172 T CB 1.473 70.351 68.868 0.018 0.000 1.077 172 T HN 0.172 nan 8.240 nan 0.000 0.531 173 L N 1.339 122.600 121.223 0.063 0.000 2.580 173 L HA 0.706 5.046 4.340 0.000 0.000 0.266 173 L C -0.118 176.791 176.870 0.065 0.000 0.955 173 L CA 0.020 54.886 54.840 0.044 0.000 0.886 173 L CB 1.503 43.582 42.059 0.033 0.000 1.263 173 L HN 1.096 nan 8.230 nan 0.000 0.406 174 G N 4.064 112.921 108.800 0.095 0.000 2.509 174 G HA2 0.740 4.700 3.960 0.000 0.000 0.328 174 G HA3 0.740 4.700 3.960 0.000 0.000 0.328 174 G C -1.206 173.797 174.900 0.172 0.000 1.194 174 G CA -0.597 44.569 45.100 0.109 0.000 0.967 174 G HN 0.687 nan 8.290 nan 0.000 0.488 175 M N 1.588 121.271 119.600 0.139 0.000 2.480 175 M HA 0.228 4.708 4.480 0.000 0.000 0.186 175 M C -2.164 174.175 176.300 0.064 0.000 0.948 175 M CA -0.663 54.705 55.300 0.114 0.000 0.857 175 M CB 1.121 33.817 32.600 0.161 0.000 2.723 175 M HN 0.448 nan 8.290 nan 0.000 0.410 176 N N 3.554 122.192 118.700 -0.103 0.000 2.405 176 N HA 0.742 5.482 4.740 0.000 0.000 0.299 176 N C -1.595 173.559 175.510 -0.593 0.000 1.075 176 N CA -0.349 52.501 53.050 -0.333 0.000 0.884 176 N CB 1.886 40.095 38.487 -0.463 0.000 1.194 176 N HN 0.526 nan 8.380 nan 0.000 0.491 177 L N 2.597 123.438 121.223 -0.637 0.000 2.322 177 L HA 0.468 4.808 4.340 0.000 0.000 0.281 177 L C -1.140 175.105 176.870 -1.042 0.000 1.014 177 L CA -0.652 53.701 54.840 -0.812 0.000 0.815 177 L CB 0.625 42.304 42.059 -0.635 0.000 1.247 177 L HN 0.429 nan 8.230 nan 0.000 0.421 178 Y N 3.224 123.130 120.300 -0.657 0.000 2.350 178 Y HA 0.664 5.214 4.550 -0.000 0.000 0.338 178 Y C -0.557 174.995 175.900 -0.580 0.000 0.961 178 Y CA -0.985 56.825 58.100 -0.484 0.000 1.100 178 Y CB 1.294 39.623 38.460 -0.220 0.000 1.179 178 Y HN 0.290 nan 8.280 nan 0.000 0.454 179 F N 1.909 121.974 119.950 0.192 0.000 2.538 179 F HA 0.419 4.946 4.527 0.000 0.000 0.325 179 F C 0.257 176.185 175.800 0.215 0.000 1.066 179 F CA -1.267 56.843 58.000 0.184 0.000 0.946 179 F CB 1.185 40.310 39.000 0.209 0.000 1.199 179 F HN 0.484 nan 8.300 nan 0.000 0.473 180 D N 0.914 121.551 120.400 0.395 0.000 2.478 180 D HA 0.323 4.963 4.640 0.000 0.000 0.274 180 D C 1.082 177.587 176.300 0.342 0.000 1.234 180 D CA -0.306 53.858 54.000 0.273 0.000 1.069 180 D CB 0.217 41.132 40.800 0.192 0.000 1.113 180 D HN 0.539 nan 8.370 nan 0.000 0.571 181 A N -0.471 122.488 122.820 0.232 0.000 1.972 181 A HA -0.165 4.155 4.320 0.000 0.000 0.219 181 A C 1.408 179.155 177.584 0.271 0.000 1.169 181 A CA 1.582 53.778 52.037 0.265 0.000 0.635 181 A CB -0.509 18.566 19.000 0.126 0.000 0.810 181 A HN 0.529 nan 8.150 nan 0.000 0.446 182 D N -1.850 118.664 120.400 0.190 0.000 2.339 182 D HA 0.284 4.924 4.640 0.000 0.000 0.217 182 D C 1.303 177.675 176.300 0.121 0.000 1.050 182 D CA 1.047 55.119 54.000 0.120 0.000 0.856 182 D CB 0.308 41.171 40.800 0.105 0.000 0.922 182 D HN 0.585 nan 8.370 nan 0.000 0.518 183 G N 0.970 109.882 108.800 0.188 0.000 2.157 183 G HA2 -0.239 3.721 3.960 0.000 0.000 0.239 183 G HA3 -0.239 3.721 3.960 0.000 0.000 0.239 183 G C 0.201 175.361 174.900 0.434 0.000 0.982 183 G CA -0.496 44.704 45.100 0.166 0.000 0.650 183 G HN 0.211 nan 8.290 nan 0.000 0.527 184 N N -0.015 118.939 118.700 0.423 0.000 2.525 184 N HA 0.327 5.067 4.740 0.000 0.000 0.271 184 N C 0.244 176.058 175.510 0.507 0.000 1.194 184 N CA -0.006 53.338 53.050 0.490 0.000 0.964 184 N CB 2.262 40.933 38.487 0.306 0.000 1.126 184 N HN 0.172 nan 8.380 nan 0.000 0.452 185 V N 3.305 123.465 119.914 0.410 0.000 2.555 185 V HA 0.189 4.309 4.120 0.000 0.000 0.286 185 V C 0.191 176.322 176.094 0.062 0.000 1.044 185 V CA -0.305 62.028 62.300 0.055 0.000 1.026 185 V CB 0.245 31.970 31.823 -0.164 0.000 0.981 185 V HN 0.389 nan 8.190 nan 0.000 0.480 186 L N 5.470 126.698 121.223 0.008 0.000 2.421 186 L HA 0.337 4.677 4.340 0.000 0.000 0.263 186 L C 1.704 178.594 176.870 0.032 0.000 1.122 186 L CA -0.284 54.585 54.840 0.049 0.000 0.804 186 L CB 1.341 43.438 42.059 0.064 0.000 1.150 186 L HN 0.759 nan 8.230 nan 0.000 0.457 187 S N 0.150 115.873 115.700 0.037 0.000 2.383 187 S HA -0.155 4.315 4.470 0.000 0.000 0.229 187 S C 1.417 176.036 174.600 0.032 0.000 1.030 187 S CA 1.465 59.681 58.200 0.027 0.000 1.002 187 S CB -0.280 62.934 63.200 0.023 0.000 0.829 187 S HN 0.781 nan 8.310 nan 0.000 0.467 188 E N 2.049 122.285 120.200 0.061 0.000 2.478 188 E HA 0.041 4.391 4.350 0.000 0.000 0.198 188 E C 0.081 176.792 176.600 0.184 0.000 1.046 188 E CA 0.157 56.617 56.400 0.099 0.000 0.870 188 E CB -0.410 29.322 29.700 0.054 0.000 0.818 188 E HN 0.304 nan 8.360 nan 0.000 0.527 189 S N 1.866 117.633 115.700 0.112 0.000 2.584 189 S HA 0.064 4.534 4.470 0.000 0.000 0.270 189 S C 0.673 175.208 174.600 -0.108 0.000 1.346 189 S CA -0.325 57.815 58.200 -0.101 0.000 1.018 189 S CB 0.634 63.681 63.200 -0.255 0.000 0.899 189 S HN 0.227 nan 8.310 nan 0.000 0.542 190 N N -0.056 118.544 118.700 -0.167 0.000 2.459 190 N HA 0.033 4.773 4.740 0.000 0.000 0.181 190 N C -0.038 175.370 175.510 -0.170 0.000 1.046 190 N CA 0.228 53.194 53.050 -0.142 0.000 0.904 190 N CB -0.164 38.243 38.487 -0.134 0.000 0.964 190 N HN 0.403 nan 8.380 nan 0.000 0.444 191 L N 1.396 122.510 121.223 -0.182 0.000 2.281 191 L HA 0.251 4.591 4.340 0.000 0.000 0.285 191 L C -0.376 176.437 176.870 -0.096 0.000 1.074 191 L CA -0.519 54.228 54.840 -0.154 0.000 0.817 191 L CB 0.753 42.703 42.059 -0.181 0.000 1.168 191 L HN -0.199 nan 8.230 nan 0.000 0.434 192 V N 6.595 126.467 119.914 -0.069 0.000 2.694 192 V HA -0.059 4.061 4.120 0.000 0.000 0.306 192 V C 1.751 177.854 176.094 0.016 0.000 1.054 192 V CA 0.385 62.667 62.300 -0.030 0.000 1.161 192 V CB 0.344 32.150 31.823 -0.029 0.000 0.916 192 V HN 0.912 nan 8.190 nan 0.000 0.490 193 R N 3.529 124.048 120.500 0.030 0.000 2.081 193 R HA -0.107 4.233 4.340 0.000 0.000 0.235 193 R C 2.138 178.509 176.300 0.119 0.000 1.131 193 R CA 1.734 57.879 56.100 0.074 0.000 0.960 193 R CB -0.645 29.693 30.300 0.063 0.000 0.856 193 R HN 0.964 nan 8.270 nan 0.000 0.436 194 G N -1.170 107.679 108.800 0.082 0.000 2.498 194 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 194 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 194 G C 1.025 175.982 174.900 0.095 0.000 1.119 194 G CA 0.819 45.967 45.100 0.080 0.000 0.766 194 G HN 0.371 nan 8.290 nan 0.000 0.552 195 S N -0.709 115.060 115.700 0.115 0.000 2.618 195 S HA 0.254 4.724 4.470 0.000 0.000 0.242 195 S C -0.343 174.418 174.600 0.267 0.000 0.972 195 S CA -0.892 57.379 58.200 0.117 0.000 1.004 195 S CB -0.254 62.984 63.200 0.063 0.000 0.778 195 S HN 0.421 nan 8.310 nan 0.000 0.459 196 W N 0.583 121.916 121.300 0.056 0.000 2.781 196 W HA 0.553 5.213 4.660 -0.000 0.000 0.333 196 W C -0.550 176.055 176.519 0.144 0.000 1.047 196 W CA -0.693 56.723 57.345 0.118 0.000 1.236 196 W CB 1.454 31.008 29.460 0.156 0.000 1.394 196 W HN 0.262 nan 8.180 nan 0.000 0.466 197 G N 3.401 111.982 108.800 -0.364 0.000 2.550 197 G HA2 0.388 4.348 3.960 0.000 0.000 0.293 197 G HA3 0.388 4.348 3.960 0.000 0.000 0.293 197 G C -1.673 173.090 174.900 -0.228 0.000 1.402 197 G CA -1.170 43.792 45.100 -0.230 0.000 0.784 197 G HN 0.397 nan 8.290 nan 0.000 0.482 198 M N 0.834 120.359 119.600 -0.125 0.000 2.242 198 M HA 0.284 4.764 4.480 0.000 0.000 0.344 198 M C 0.574 176.813 176.300 -0.102 0.000 1.140 198 M CA -0.152 55.058 55.300 -0.149 0.000 1.160 198 M CB 1.119 33.659 32.600 -0.101 0.000 1.491 198 M HN 0.476 nan 8.290 nan 0.000 0.459 199 K N 2.118 122.282 120.400 -0.393 0.000 2.339 199 K HA 0.074 4.394 4.320 0.000 0.000 0.286 199 K C -1.249 175.212 176.600 -0.231 0.000 1.050 199 K CA -0.118 55.839 56.287 -0.551 0.000 0.956 199 K CB 0.523 32.291 32.500 -1.220 0.000 0.990 199 K HN 0.505 nan 8.250 nan 0.000 0.475 200 D N 4.513 124.885 120.400 -0.046 0.000 2.421 200 D HA 0.151 4.791 4.640 0.000 0.000 0.254 200 D C -0.415 175.904 176.300 0.031 0.000 1.238 200 D CA 0.045 54.025 54.000 -0.032 0.000 0.919 200 D CB 0.523 41.322 40.800 -0.001 0.000 1.152 200 D HN 0.816 nan 8.370 nan 0.000 0.552 201 Q N 1.833 121.625 119.800 -0.013 0.000 1.881 201 Q HA -0.257 4.083 4.340 0.000 0.000 0.372 201 Q C -0.425 175.696 176.000 0.201 0.000 0.737 201 Q CA 1.797 57.628 55.803 0.046 0.000 0.914 201 Q CB -1.040 27.726 28.738 0.046 0.000 2.970 201 Q HN 0.516 nan 8.270 nan 0.000 0.753 202 D N 1.334 121.870 120.400 0.226 0.000 2.525 202 D HA 0.210 4.850 4.640 0.000 0.000 0.229 202 D C -0.108 176.329 176.300 0.228 0.000 1.202 202 D CA 0.858 55.036 54.000 0.297 0.000 0.828 202 D CB 0.280 41.164 40.800 0.141 0.000 1.008 202 D HN 0.423 nan 8.370 nan 0.000 0.493 203 T N -2.859 111.884 114.554 0.315 0.000 2.864 203 T HA 0.667 5.017 4.350 0.000 0.000 0.289 203 T C -0.517 174.366 174.700 0.305 0.000 1.082 203 T CA -0.874 61.338 62.100 0.187 0.000 1.009 203 T CB 1.765 70.695 68.868 0.104 0.000 1.234 203 T HN -0.205 nan 8.240 nan 0.000 0.526 204 L N 1.108 122.424 121.223 0.155 0.000 2.325 204 L HA 0.677 5.017 4.340 0.000 0.000 0.278 204 L C -0.570 176.358 176.870 0.097 0.000 1.023 204 L CA -0.638 54.300 54.840 0.163 0.000 0.811 204 L CB 1.992 44.082 42.059 0.052 0.000 1.249 204 L HN 0.656 nan 8.230 nan 0.000 0.431 205 V N 1.993 121.952 119.914 0.074 0.000 2.384 205 V HA 0.300 4.420 4.120 0.000 0.000 0.287 205 V C 0.926 177.038 176.094 0.029 0.000 1.020 205 V CA -0.170 62.153 62.300 0.038 0.000 0.850 205 V CB 1.259 33.093 31.823 0.019 0.000 0.987 205 V HN 0.993 nan 8.190 nan 0.000 0.436 206 T N 2.866 117.443 114.554 0.039 0.000 2.809 206 T HA 0.047 4.397 4.350 0.000 0.000 0.260 206 T C -1.205 173.530 174.700 0.058 0.000 1.039 206 T CA 0.443 62.575 62.100 0.053 0.000 1.141 206 T CB -1.090 67.811 68.868 0.056 0.000 0.869 206 T HN 0.560 nan 8.240 nan 0.000 0.437 207 P HA 0.374 nan 4.420 nan 0.000 0.273 207 P C -0.457 176.870 177.300 0.046 0.000 1.319 207 P CA -0.175 62.957 63.100 0.053 0.000 0.885 207 P CB -0.212 31.514 31.700 0.043 0.000 1.015 208 I N 2.724 123.330 120.570 0.061 0.000 2.533 208 I HA 0.228 4.398 4.170 0.000 0.000 0.284 208 I C 0.791 176.939 176.117 0.050 0.000 1.109 208 I CA -0.112 61.215 61.300 0.045 0.000 1.412 208 I CB 0.731 38.774 38.000 0.072 0.000 1.396 208 I HN 0.334 nan 8.210 nan 0.000 0.543 209 A N 5.628 128.470 122.820 0.035 0.000 2.318 209 A HA 0.498 4.818 4.320 0.000 0.000 0.317 209 A C 0.321 177.941 177.584 0.060 0.000 1.159 209 A CA -0.510 51.554 52.037 0.044 0.000 0.799 209 A CB 0.615 19.637 19.000 0.037 0.000 1.194 209 A HN 0.833 nan 8.150 nan 0.000 0.479 210 N N 1.210 119.948 118.700 0.063 0.000 2.776 210 N HA -0.172 4.568 4.740 0.000 0.000 0.249 210 N C 1.048 176.612 175.510 0.090 0.000 1.111 210 N CA 1.323 54.431 53.050 0.096 0.000 0.711 210 N CB -1.354 37.292 38.487 0.265 0.000 1.065 210 N HN 1.069 nan 8.380 nan 0.000 0.556 211 G N 1.118 109.932 108.800 0.024 0.000 2.470 211 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 211 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 211 G C 1.520 176.355 174.900 -0.109 0.000 1.121 211 G CA 1.156 46.253 45.100 -0.005 0.000 0.766 211 G HN 0.597 nan 8.290 nan 0.000 0.553 212 Q N 0.156 119.837 119.800 -0.198 0.000 2.197 212 Q HA -0.229 4.111 4.340 0.000 0.000 0.207 212 Q C 1.936 177.744 176.000 -0.319 0.000 0.984 212 Q CA 1.327 56.917 55.803 -0.355 0.000 0.869 212 Q CB -0.892 27.683 28.738 -0.272 0.000 0.906 212 Q HN 0.507 nan 8.270 nan 0.000 0.426 213 Y N 0.889 121.145 120.300 -0.073 0.000 2.384 213 Y HA -0.089 4.461 4.550 0.000 0.000 0.289 213 Y C 1.957 177.747 175.900 -0.183 0.000 1.152 213 Y CA 0.918 58.969 58.100 -0.082 0.000 1.258 213 Y CB -0.183 38.317 38.460 0.066 0.000 0.979 213 Y HN 0.062 nan 8.280 nan 0.000 0.549 214 L N -1.205 120.001 121.223 -0.029 0.000 2.640 214 L HA 0.093 4.433 4.340 0.000 0.000 0.230 214 L C 0.385 177.243 176.870 -0.020 0.000 1.123 214 L CA 0.031 54.833 54.840 -0.063 0.000 0.900 214 L CB -0.118 41.915 42.059 -0.043 0.000 1.146 214 L HN 0.009 nan 8.230 nan 0.000 0.484 215 M N 0.437 119.941 119.600 -0.161 0.000 2.291 215 M HA 0.354 4.834 4.480 0.000 0.000 0.324 215 M C -2.309 174.025 176.300 0.056 0.000 1.148 215 M CA -2.313 52.833 55.300 -0.256 0.000 1.104 215 M CB 0.166 32.159 32.600 -1.013 0.000 1.483 215 M HN -0.290 nan 8.290 nan 0.000 0.467 216 P HA 0.073 nan 4.420 nan 0.000 0.276 216 P C -0.346 177.147 177.300 0.321 0.000 1.230 216 P CA -0.298 62.871 63.100 0.115 0.000 0.776 216 P CB 0.177 31.710 31.700 -0.278 0.000 0.888 217 N N 3.187 122.142 118.700 0.425 0.000 2.411 217 N HA -0.038 4.702 4.740 0.000 0.000 0.261 217 N C 0.873 176.496 175.510 0.189 0.000 1.248 217 N CA 0.214 53.413 53.050 0.247 0.000 0.885 217 N CB 0.374 38.930 38.487 0.115 0.000 1.062 217 N HN 0.380 nan 8.380 nan 0.000 0.471 218 L N 2.884 124.205 121.223 0.163 0.000 2.465 218 L HA -0.071 4.269 4.340 0.000 0.000 0.224 218 L C 1.879 178.760 176.870 0.019 0.000 1.145 218 L CA 0.703 55.605 54.840 0.103 0.000 0.834 218 L CB -0.124 41.981 42.059 0.077 0.000 0.944 218 L HN 0.567 nan 8.230 nan 0.000 0.451 219 T N -0.744 113.798 114.554 -0.021 0.000 2.983 219 T HA 0.073 4.423 4.350 0.000 0.000 0.250 219 T C 2.060 176.670 174.700 -0.151 0.000 1.037 219 T CA 0.851 62.913 62.100 -0.063 0.000 1.142 219 T CB 0.061 68.900 68.868 -0.048 0.000 0.876 219 T HN 0.347 nan 8.240 nan 0.000 0.455 220 A N 0.886 123.523 122.820 -0.306 0.000 1.930 220 A HA 0.060 4.380 4.320 0.000 0.000 0.217 220 A C 0.288 177.473 177.584 -0.665 0.000 1.175 220 A CA 0.923 52.579 52.037 -0.636 0.000 0.627 220 A CB -0.451 17.866 19.000 -1.138 0.000 0.815 220 A HN 0.587 nan 8.150 nan 0.000 0.443 221 Y N 0.082 120.375 120.300 -0.012 0.000 2.748 221 Y HA 0.350 4.900 4.550 0.000 0.000 0.359 221 Y C -2.680 173.192 175.900 -0.047 0.000 1.030 221 Y CA -3.891 54.176 58.100 -0.055 0.000 1.169 221 Y CB 0.189 38.594 38.460 -0.091 0.000 1.127 221 Y HN 0.129 nan 8.280 nan 0.000 0.644 222 P HA 0.128 nan 4.420 nan 0.000 0.272 222 P C -0.125 177.181 177.300 0.009 0.000 1.223 222 P CA -0.295 62.813 63.100 0.014 0.000 0.784 222 P CB 1.132 32.830 31.700 -0.004 0.000 0.923 223 R N 1.663 122.161 120.500 -0.004 0.000 2.491 223 R HA 0.215 4.555 4.340 0.000 0.000 0.283 223 R C 0.842 177.133 176.300 -0.014 0.000 1.072 223 R CA -0.307 55.785 56.100 -0.014 0.000 1.048 223 R CB -0.338 29.941 30.300 -0.036 0.000 0.983 223 R HN 0.507 nan 8.270 nan 0.000 0.450 224 L N 1.967 123.182 121.223 -0.013 0.000 4.496 224 L HA -0.257 4.083 4.340 0.000 0.000 0.419 224 L C -0.509 176.362 176.870 0.002 0.000 1.139 224 L CA 0.457 55.293 54.840 -0.007 0.000 0.975 224 L CB -1.235 40.816 42.059 -0.012 0.000 2.099 224 L HN 0.676 nan 8.230 nan 0.000 0.818 225 I N 0.200 120.768 120.570 -0.002 0.000 2.359 225 I HA 0.101 4.271 4.170 0.000 0.000 0.284 225 I C 1.286 177.418 176.117 0.026 0.000 1.018 225 I CA -0.062 61.246 61.300 0.014 0.000 1.173 225 I CB 1.341 39.348 38.000 0.011 0.000 1.326 225 I HN 0.141 nan 8.210 nan 0.000 0.462 226 Q N 2.209 122.053 119.800 0.074 0.000 2.402 226 Q HA -0.034 4.306 4.340 0.000 0.000 0.206 226 Q C 1.711 177.857 176.000 0.242 0.000 0.919 226 Q CA 0.915 56.823 55.803 0.176 0.000 0.923 226 Q CB 0.240 29.074 28.738 0.160 0.000 1.048 226 Q HN 0.811 nan 8.270 nan 0.000 0.515 227 T N -1.596 113.043 114.554 0.142 0.000 3.118 227 T HA 0.132 4.482 4.350 0.000 0.000 0.260 227 T C 0.725 175.510 174.700 0.142 0.000 1.139 227 T CA 0.104 62.279 62.100 0.124 0.000 1.085 227 T CB -0.017 68.894 68.868 0.072 0.000 0.934 227 T HN 0.029 nan 8.240 nan 0.000 0.518 228 L N 2.281 123.601 121.223 0.162 0.000 2.257 228 L HA 0.302 4.642 4.340 0.000 0.000 0.290 228 L C 1.417 178.438 176.870 0.251 0.000 1.044 228 L CA -0.607 54.320 54.840 0.146 0.000 0.810 228 L CB 1.242 43.351 42.059 0.082 0.000 1.193 228 L HN 0.134 nan 8.230 nan 0.000 0.425 229 T N -0.684 114.014 114.554 0.240 0.000 2.788 229 T HA -0.172 4.178 4.350 0.000 0.000 0.268 229 T C 1.952 176.823 174.700 0.284 0.000 1.044 229 T CA 1.702 63.990 62.100 0.313 0.000 1.139 229 T CB -0.039 68.936 68.868 0.178 0.000 0.867 229 T HN 0.806 nan 8.240 nan 0.000 0.454 230 S N 1.722 117.534 115.700 0.187 0.000 2.420 230 S HA -0.109 4.361 4.470 0.000 0.000 0.237 230 S C 1.937 176.664 174.600 0.212 0.000 1.023 230 S CA 1.156 59.464 58.200 0.180 0.000 0.991 230 S CB -0.576 62.703 63.200 0.133 0.000 0.792 230 S HN 0.370 nan 8.310 nan 0.000 0.488 231 S N 0.319 116.080 115.700 0.103 0.000 2.631 231 S HA 0.324 4.794 4.470 0.000 0.000 0.217 231 S C -0.517 173.814 174.600 -0.449 0.000 0.958 231 S CA -0.301 57.838 58.200 -0.102 0.000 0.920 231 S CB -0.223 62.838 63.200 -0.231 0.000 0.776 231 S HN 0.615 nan 8.310 nan 0.000 0.517 232 Y N 0.056 120.346 120.300 -0.016 0.000 2.485 232 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 232 Y C -0.187 175.686 175.900 -0.045 0.000 0.998 232 Y CA -1.148 56.895 58.100 -0.095 0.000 1.059 232 Y CB 1.205 39.640 38.460 -0.041 0.000 1.234 232 Y HN -0.055 nan 8.280 nan 0.000 0.461 233 I N 3.209 123.786 120.570 0.011 0.000 2.411 233 I HA 0.249 4.419 4.170 0.000 0.000 0.284 233 I C -1.416 174.684 176.117 -0.028 0.000 1.012 233 I CA -0.684 60.635 61.300 0.032 0.000 1.119 233 I CB 0.822 38.791 38.000 -0.052 0.000 1.261 233 I HN 0.471 nan 8.210 nan 0.000 0.448 234 Y N 4.626 124.931 120.300 0.008 0.000 2.341 234 Y HA 0.523 5.073 4.550 0.000 0.000 0.340 234 Y C 0.667 176.569 175.900 0.004 0.000 0.997 234 Y CA -0.144 57.947 58.100 -0.014 0.000 1.149 234 Y CB 1.725 40.172 38.460 -0.022 0.000 1.171 234 Y HN 0.453 nan 8.280 nan 0.000 0.494 235 T N 2.830 117.452 114.554 0.112 0.000 2.716 235 T HA 0.613 4.963 4.350 0.000 0.000 0.286 235 T C -1.615 173.125 174.700 0.066 0.000 1.052 235 T CA -0.761 61.398 62.100 0.099 0.000 1.024 235 T CB 1.514 70.444 68.868 0.102 0.000 1.349 235 T HN 0.704 nan 8.240 nan 0.000 0.525 236 Q N 0.414 120.253 119.800 0.066 0.000 2.377 236 Q HA 0.802 5.142 4.340 0.000 0.000 0.279 236 Q C -1.557 174.478 176.000 0.057 0.000 1.049 236 Q CA -1.253 54.562 55.803 0.019 0.000 0.825 236 Q CB 1.945 30.670 28.738 -0.022 0.000 1.401 236 Q HN 0.742 nan 8.270 nan 0.000 0.404 237 A N 1.321 124.147 122.820 0.011 0.000 2.313 237 A HA 0.787 5.107 4.320 0.000 0.000 0.323 237 A C -1.436 176.157 177.584 0.016 0.000 1.133 237 A CA -0.615 51.483 52.037 0.101 0.000 0.847 237 A CB 1.006 20.054 19.000 0.079 0.000 1.308 237 A HN 0.778 nan 8.150 nan 0.000 0.475 238 H N -0.642 118.455 119.070 0.046 0.000 2.492 238 H HA 0.621 5.177 4.556 -0.000 0.000 0.345 238 H C -0.728 174.647 175.328 0.079 0.000 1.136 238 H CA -0.365 55.714 56.048 0.052 0.000 1.202 238 H CB 1.262 31.053 29.762 0.048 0.000 1.524 238 H HN 0.478 nan 8.280 nan 0.000 0.506 239 L N 2.823 124.151 121.223 0.176 0.000 2.322 239 L HA 0.175 4.515 4.340 0.000 0.000 0.279 239 L C 0.945 177.932 176.870 0.194 0.000 1.036 239 L CA -0.781 54.175 54.840 0.193 0.000 0.807 239 L CB 1.319 43.493 42.059 0.192 0.000 1.226 239 L HN 0.833 nan 8.230 nan 0.000 0.433 240 D N 0.724 121.246 120.400 0.203 0.000 2.633 240 D HA -0.292 4.348 4.640 0.000 0.000 0.206 240 D C 0.530 176.954 176.300 0.207 0.000 1.055 240 D CA 1.922 56.047 54.000 0.207 0.000 0.903 240 D CB -0.520 40.430 40.800 0.250 0.000 1.115 240 D HN 0.447 nan 8.370 nan 0.000 0.479 241 H N 1.643 120.765 119.070 0.086 0.000 2.525 241 H HA 0.326 4.882 4.556 0.000 0.000 0.339 241 H C 0.701 176.069 175.328 0.068 0.000 1.109 241 H CA 0.005 56.093 56.048 0.067 0.000 1.352 241 H CB 0.581 30.377 29.762 0.057 0.000 1.461 241 H HN 0.205 nan 8.280 nan 0.000 0.533 242 N N 1.048 119.794 118.700 0.077 0.000 6.750 242 N HA -0.258 4.482 4.740 0.000 0.000 0.412 242 N C -0.718 174.835 175.510 0.071 0.000 0.937 242 N CA 0.351 53.438 53.050 0.061 0.000 1.334 242 N CB -0.445 38.089 38.487 0.080 0.000 0.815 242 N HN 0.617 nan 8.380 nan 0.000 0.330 243 N N 0.512 119.255 118.700 0.071 0.000 2.949 243 N HA 0.282 5.022 4.740 0.000 0.000 0.243 243 N C -1.159 174.387 175.510 0.061 0.000 1.113 243 N CA 0.026 53.136 53.050 0.099 0.000 0.980 243 N CB 0.024 38.580 38.487 0.115 0.000 1.256 243 N HN 0.343 nan 8.380 nan 0.000 0.508 244 S N 0.242 115.977 115.700 0.059 0.000 2.525 244 S HA 0.517 4.987 4.470 0.000 0.000 0.290 244 S C 0.270 174.843 174.600 -0.045 0.000 1.152 244 S CA -0.681 57.534 58.200 0.025 0.000 1.072 244 S CB 2.260 65.501 63.200 0.068 0.000 1.027 244 S HN 0.052 nan 8.310 nan 0.000 0.500 245 V N 2.951 122.800 119.914 -0.110 0.000 2.513 245 V HA 0.485 4.605 4.120 0.000 0.000 0.299 245 V C -0.376 175.614 176.094 -0.174 0.000 1.035 245 V CA -0.657 61.511 62.300 -0.221 0.000 0.889 245 V CB 1.875 33.535 31.823 -0.272 0.000 0.988 245 V HN 0.716 nan 8.190 nan 0.000 0.440 246 V N 3.050 122.836 119.914 -0.213 0.000 2.483 246 V HA 0.446 4.566 4.120 0.000 0.000 0.295 246 V C -0.509 175.448 176.094 -0.228 0.000 1.035 246 V CA -0.808 61.303 62.300 -0.315 0.000 0.896 246 V CB 1.876 33.439 31.823 -0.433 0.000 0.986 246 V HN 0.794 nan 8.190 nan 0.000 0.447 247 D N 4.164 124.434 120.400 -0.217 0.000 2.249 247 D HA 0.521 5.161 4.640 0.000 0.000 0.246 247 D C -0.393 175.827 176.300 -0.134 0.000 1.114 247 D CA 0.146 54.074 54.000 -0.120 0.000 0.854 247 D CB 1.915 42.677 40.800 -0.063 0.000 1.132 247 D HN 0.338 nan 8.370 nan 0.000 0.461 248 I N 1.870 122.391 120.570 -0.081 0.000 2.433 248 I HA 0.218 4.388 4.170 0.000 0.000 0.292 248 I C 0.273 176.302 176.117 -0.146 0.000 1.001 248 I CA -0.718 60.530 61.300 -0.086 0.000 1.119 248 I CB 1.719 39.706 38.000 -0.023 0.000 1.289 248 I HN -0.013 nan 8.210 nan 0.000 0.438 249 K N 8.052 128.313 120.400 -0.231 0.000 2.464 249 K HA 0.527 4.847 4.320 0.000 0.000 0.252 249 K C -1.136 175.247 176.600 -0.361 0.000 1.000 249 K CA -0.465 55.548 56.287 -0.457 0.000 0.951 249 K CB 0.808 32.932 32.500 -0.628 0.000 1.183 249 K HN 0.559 nan 8.250 nan 0.000 0.445 250 I N 3.265 123.595 120.570 -0.400 0.000 2.352 250 I HA 0.229 4.399 4.170 0.000 0.000 0.290 250 I C 0.673 176.552 176.117 -0.397 0.000 1.036 250 I CA -0.479 60.484 61.300 -0.562 0.000 1.336 250 I CB 1.502 39.061 38.000 -0.735 0.000 1.407 250 I HN 0.679 nan 8.210 nan 0.000 0.497 251 G N 7.397 115.959 108.800 -0.396 0.000 2.370 251 G HA2 0.616 4.576 3.960 0.000 0.000 0.317 251 G HA3 0.616 4.576 3.960 0.000 0.000 0.317 251 G C -0.615 174.002 174.900 -0.472 0.000 1.162 251 G CA -0.585 44.302 45.100 -0.356 0.000 0.922 251 G HN 0.476 nan 8.290 nan 0.000 0.454 252 L N 2.989 123.878 121.223 -0.557 0.000 2.261 252 L HA 0.243 4.583 4.340 0.000 0.000 0.289 252 L C 0.414 177.101 176.870 -0.305 0.000 1.059 252 L CA -0.807 53.722 54.840 -0.517 0.000 0.816 252 L CB 0.715 42.284 42.059 -0.817 0.000 1.191 252 L HN 0.563 nan 8.230 nan 0.000 0.431 253 N N 0.496 119.098 118.700 -0.164 0.000 2.778 253 N HA -0.219 4.521 4.740 0.000 0.000 0.249 253 N C 1.233 176.705 175.510 -0.063 0.000 1.069 253 N CA 1.504 54.530 53.050 -0.040 0.000 0.831 253 N CB -1.012 37.492 38.487 0.028 0.000 1.142 253 N HN 0.887 nan 8.380 nan 0.000 0.573 254 T N -3.912 110.563 114.554 -0.131 0.000 2.901 254 T HA 0.031 4.381 4.350 0.000 0.000 0.252 254 T C 0.316 175.010 174.700 -0.009 0.000 1.035 254 T CA 0.750 62.785 62.100 -0.108 0.000 1.142 254 T CB 0.097 68.832 68.868 -0.222 0.000 0.869 254 T HN 0.059 nan 8.240 nan 0.000 0.442 255 D N 1.352 121.760 120.400 0.015 0.000 2.373 255 D HA 0.674 5.314 4.640 0.000 0.000 0.227 255 D C -1.204 175.217 176.300 0.200 0.000 1.091 255 D CA -0.288 53.765 54.000 0.090 0.000 0.840 255 D CB 1.390 42.242 40.800 0.086 0.000 1.060 255 D HN 0.140 nan 8.370 nan 0.000 0.502 256 L N 1.756 123.057 121.223 0.130 0.000 2.434 256 L HA 0.459 4.799 4.340 0.000 0.000 0.260 256 L C -0.440 176.314 176.870 -0.194 0.000 0.983 256 L CA -0.761 54.105 54.840 0.044 0.000 0.820 256 L CB 1.948 44.014 42.059 0.012 0.000 1.361 256 L HN 0.185 nan 8.230 nan 0.000 0.410 257 R N 2.795 122.995 120.500 -0.499 0.000 2.532 257 R HA 0.442 4.782 4.340 0.000 0.000 0.272 257 R C -1.714 174.442 176.300 -0.239 0.000 1.032 257 R CA -1.735 54.105 56.100 -0.434 0.000 1.089 257 R CB 0.693 30.595 30.300 -0.664 0.000 1.098 257 R HN 0.365 nan 8.270 nan 0.000 0.526 258 P HA -0.141 nan 4.420 nan 0.000 0.215 258 P C 0.958 178.201 177.300 -0.094 0.000 1.157 258 P CA 1.655 64.691 63.100 -0.106 0.000 0.874 258 P CB -0.008 31.641 31.700 -0.084 0.000 0.790 259 T N 0.226 114.721 114.554 -0.098 0.000 2.737 259 T HA -0.061 4.289 4.350 0.000 0.000 0.269 259 T C 1.192 175.859 174.700 -0.054 0.000 1.040 259 T CA 1.138 63.197 62.100 -0.067 0.000 1.142 259 T CB -0.858 67.974 68.868 -0.060 0.000 0.861 259 T HN 0.251 nan 8.240 nan 0.000 0.456 260 A N 0.540 123.312 122.820 -0.080 0.000 2.540 260 A HA 0.554 4.874 4.320 0.000 0.000 0.239 260 A C 1.594 179.161 177.584 -0.028 0.000 1.061 260 A CA 0.316 52.343 52.037 -0.016 0.000 0.758 260 A CB 0.022 19.013 19.000 -0.015 0.000 0.991 260 A HN 0.415 nan 8.150 nan 0.000 0.502 261 A N 2.316 125.130 122.820 -0.011 0.000 1.924 261 A HA 0.458 4.778 4.320 0.000 0.000 0.211 261 A C 0.428 177.762 177.584 -0.417 0.000 1.198 261 A CA 0.796 52.687 52.037 -0.243 0.000 0.657 261 A CB -0.071 18.761 19.000 -0.280 0.000 0.852 261 A HN 0.811 nan 8.150 nan 0.000 0.454 262 Y N -2.050 118.352 120.300 0.170 0.000 2.633 262 Y HA 0.650 5.200 4.550 -0.000 0.000 0.339 262 Y C 0.491 176.560 175.900 0.281 0.000 1.045 262 Y CA -0.714 57.504 58.100 0.198 0.000 1.098 262 Y CB 1.532 40.110 38.460 0.197 0.000 1.296 262 Y HN 0.236 nan 8.280 nan 0.000 0.494 263 G N 0.449 109.484 108.800 0.391 0.000 2.704 263 G HA2 0.633 4.593 3.960 0.000 0.000 0.293 263 G HA3 0.633 4.593 3.960 0.000 0.000 0.293 263 G C -2.651 172.312 174.900 0.104 0.000 1.421 263 G CA -0.711 44.525 45.100 0.228 0.000 0.870 263 G HN 0.367 nan 8.290 nan 0.000 0.492 264 L N 1.653 122.855 121.223 -0.035 0.000 2.611 264 L HA 0.642 4.982 4.340 0.000 0.000 0.263 264 L C -0.005 176.651 176.870 -0.356 0.000 0.969 264 L CA -0.829 53.904 54.840 -0.178 0.000 0.894 264 L CB 1.667 43.780 42.059 0.091 0.000 1.229 264 L HN 0.839 nan 8.230 nan 0.000 0.416 265 S N 2.948 118.349 115.700 -0.498 0.000 2.503 265 S HA 0.858 5.328 4.470 0.000 0.000 0.301 265 S C -0.824 173.437 174.600 -0.566 0.000 1.087 265 S CA -0.493 57.489 58.200 -0.364 0.000 1.042 265 S CB 1.288 64.377 63.200 -0.185 0.000 1.043 265 S HN 0.232 nan 8.310 nan 0.000 0.489 266 F N 0.855 120.729 119.950 -0.127 0.000 2.520 266 F HA 0.595 5.122 4.527 0.000 0.000 0.322 266 F C 0.149 175.895 175.800 -0.090 0.000 1.103 266 F CA -0.606 57.322 58.000 -0.120 0.000 0.926 266 F CB 2.806 41.752 39.000 -0.090 0.000 1.154 266 F HN 0.629 nan 8.300 nan 0.000 0.453 267 T N 2.694 117.267 114.554 0.032 0.000 3.008 267 T HA 0.397 4.747 4.350 0.000 0.000 0.328 267 T C -0.469 174.192 174.700 -0.065 0.000 1.020 267 T CA -0.560 61.531 62.100 -0.015 0.000 1.043 267 T CB 0.659 69.490 68.868 -0.063 0.000 1.010 267 T HN 0.426 nan 8.240 nan 0.000 0.466 268 M N 2.809 122.363 119.600 -0.077 0.000 2.105 268 M HA 0.295 4.775 4.480 0.000 0.000 0.350 268 M C 0.060 176.202 176.300 -0.264 0.000 1.308 268 M CA -0.155 55.008 55.300 -0.229 0.000 1.108 268 M CB 0.625 33.018 32.600 -0.345 0.000 1.622 268 M HN 0.412 nan 8.290 nan 0.000 0.468 269 T N 3.970 118.370 114.554 -0.257 0.000 2.799 269 T HA 0.524 4.874 4.350 0.000 0.000 0.286 269 T C -0.473 174.044 174.700 -0.304 0.000 0.973 269 T CA -0.268 61.730 62.100 -0.171 0.000 1.035 269 T CB 0.422 69.241 68.868 -0.083 0.000 0.932 269 T HN 0.244 nan 8.240 nan 0.000 0.469 270 F N 1.457 121.336 119.950 -0.119 0.000 2.399 270 F HA 0.285 4.812 4.527 0.000 0.000 0.328 270 F C 2.300 178.048 175.800 -0.086 0.000 1.084 270 F CA -0.735 57.191 58.000 -0.124 0.000 1.053 270 F CB 1.133 40.036 39.000 -0.161 0.000 1.209 270 F HN 0.693 nan 8.300 nan 0.000 0.502 271 T N -1.370 113.245 114.554 0.102 0.000 2.720 271 T HA -0.142 4.208 4.350 0.000 0.000 0.268 271 T C 0.862 175.591 174.700 0.048 0.000 1.037 271 T CA 1.939 64.066 62.100 0.045 0.000 1.144 271 T CB -0.281 68.603 68.868 0.026 0.000 0.864 271 T HN 0.581 nan 8.240 nan 0.000 0.444 272 N N 0.681 119.419 118.700 0.062 0.000 2.085 272 N HA 0.375 5.115 4.740 0.000 0.000 0.129 272 N C -0.575 174.933 175.510 -0.003 0.000 1.439 272 N CA -0.039 53.022 53.050 0.018 0.000 1.090 272 N CB 0.360 38.844 38.487 -0.004 0.000 1.171 272 N HN 0.361 nan 8.380 nan 0.000 0.332 273 S N 1.226 116.884 115.700 -0.069 0.000 2.509 273 S HA 0.604 5.074 4.470 0.000 0.000 0.297 273 S C -2.773 171.619 174.600 -0.347 0.000 1.118 273 S CA -1.292 56.816 58.200 -0.153 0.000 1.074 273 S CB 1.527 64.649 63.200 -0.130 0.000 1.038 273 S HN 0.131 nan 8.310 nan 0.000 0.498 274 P HA 0.243 nan 4.420 nan 0.000 0.265 274 P C -2.375 174.499 177.300 -0.710 0.000 1.193 274 P CA -0.703 61.593 63.100 -1.340 0.000 0.765 274 P CB -0.591 30.340 31.700 -1.282 0.000 0.823 275 P HA 0.076 nan 4.420 nan 0.000 0.277 275 P C 1.087 178.299 177.300 -0.145 0.000 1.271 275 P CA -0.302 62.651 63.100 -0.245 0.000 0.795 275 P CB 0.094 31.729 31.700 -0.109 0.000 1.101 276 T N -2.847 111.664 114.554 -0.071 0.000 2.652 276 T HA -0.046 4.304 4.350 0.000 0.000 0.267 276 T C 0.787 175.510 174.700 0.038 0.000 1.039 276 T CA 1.129 63.212 62.100 -0.029 0.000 1.153 276 T CB -0.694 68.155 68.868 -0.032 0.000 0.863 276 T HN 0.355 nan 8.240 nan 0.000 0.428 277 S N 0.987 116.722 115.700 0.058 0.000 2.607 277 S HA 0.757 5.227 4.470 0.000 0.000 0.303 277 S C -0.963 173.786 174.600 0.248 0.000 1.086 277 S CA -0.977 57.273 58.200 0.083 0.000 0.995 277 S CB 1.621 64.817 63.200 -0.007 0.000 1.084 277 S HN 0.677 nan 8.310 nan 0.000 0.507 278 F N -1.884 118.078 119.950 0.021 0.000 2.708 278 F HA 0.752 5.279 4.527 -0.000 0.000 0.309 278 F C -0.573 175.281 175.800 0.090 0.000 1.120 278 F CA -0.916 57.127 58.000 0.072 0.000 0.978 278 F CB 0.753 39.836 39.000 0.137 0.000 1.283 278 F HN 0.732 nan 8.300 nan 0.000 0.439 279 G N 0.932 109.832 108.800 0.166 0.000 2.662 279 G HA2 0.601 4.561 3.960 0.000 0.000 0.302 279 G HA3 0.601 4.561 3.960 0.000 0.000 0.302 279 G C -1.208 173.814 174.900 0.203 0.000 1.389 279 G CA -0.564 44.594 45.100 0.097 0.000 0.998 279 G HN 1.033 nan 8.290 nan 0.000 0.502 280 T N -0.601 114.067 114.554 0.190 0.000 2.944 280 T HA 0.620 4.970 4.350 0.000 0.000 0.284 280 T C 0.219 174.999 174.700 0.133 0.000 1.010 280 T CA -0.647 61.560 62.100 0.179 0.000 1.025 280 T CB 1.791 70.763 68.868 0.173 0.000 1.079 280 T HN 0.599 nan 8.240 nan 0.000 0.516 281 D N 0.676 121.159 120.400 0.138 0.000 2.414 281 D HA 0.191 4.831 4.640 0.000 0.000 0.259 281 D C -0.229 176.134 176.300 0.105 0.000 1.269 281 D CA -0.831 53.233 54.000 0.106 0.000 1.028 281 D CB 0.114 40.970 40.800 0.093 0.000 1.093 281 D HN 0.436 nan 8.370 nan 0.000 0.545 282 L N 0.385 121.660 121.223 0.087 0.000 2.265 282 L HA 0.383 4.723 4.340 0.000 0.000 0.288 282 L C -0.652 176.285 176.870 0.112 0.000 1.058 282 L CA -0.610 54.287 54.840 0.095 0.000 0.809 282 L CB 0.850 42.953 42.059 0.073 0.000 1.179 282 L HN 0.313 nan 8.230 nan 0.000 0.429 283 V N 5.974 125.978 119.914 0.150 0.000 2.815 283 V HA 0.684 4.804 4.120 0.000 0.000 0.314 283 V C -0.682 175.551 176.094 0.232 0.000 1.064 283 V CA -0.382 62.029 62.300 0.185 0.000 0.952 283 V CB 2.146 34.091 31.823 0.204 0.000 1.020 283 V HN 0.984 nan 8.190 nan 0.000 0.439 284 Q N 4.174 124.116 119.800 0.237 0.000 2.433 284 Q HA 0.822 5.162 4.340 0.000 0.000 0.279 284 Q C -1.501 174.712 176.000 0.356 0.000 1.105 284 Q CA -0.722 55.202 55.803 0.201 0.000 0.815 284 Q CB 2.563 31.345 28.738 0.074 0.000 1.403 284 Q HN 0.740 nan 8.270 nan 0.000 0.435 285 F N -2.227 117.779 119.950 0.093 0.000 2.678 285 F HA 0.848 5.375 4.527 -0.000 0.000 0.308 285 F C -0.836 174.999 175.800 0.058 0.000 1.118 285 F CA -0.868 57.189 58.000 0.094 0.000 0.959 285 F CB 1.186 40.264 39.000 0.131 0.000 1.305 285 F HN 0.744 nan 8.300 nan 0.000 0.443 286 G N 0.918 109.810 108.800 0.154 0.000 2.448 286 G HA2 0.680 4.640 3.960 0.000 0.000 0.324 286 G HA3 0.680 4.640 3.960 0.000 0.000 0.324 286 G C -2.197 172.809 174.900 0.177 0.000 1.203 286 G CA -0.957 44.147 45.100 0.007 0.000 0.954 286 G HN 1.144 nan 8.290 nan 0.000 0.480 287 Y N -0.552 119.792 120.300 0.074 0.000 2.670 287 Y HA 0.712 5.262 4.550 -0.000 0.000 0.334 287 Y C -1.270 174.709 175.900 0.131 0.000 1.185 287 Y CA -1.892 56.261 58.100 0.088 0.000 1.053 287 Y CB 0.840 39.267 38.460 -0.054 0.000 1.298 287 Y HN 0.423 nan 8.280 nan 0.000 0.459 288 L N 2.576 124.127 121.223 0.547 0.000 2.410 288 L HA 0.556 4.896 4.340 0.000 0.000 0.273 288 L C 0.773 177.901 176.870 0.430 0.000 1.152 288 L CA 0.509 55.577 54.840 0.380 0.000 0.855 288 L CB 0.528 42.762 42.059 0.292 0.000 1.129 288 L HN 0.956 nan 8.230 nan 0.000 0.463 289 G N 1.849 110.752 108.800 0.172 0.000 2.437 289 G HA2 0.449 4.409 3.960 0.000 0.000 0.319 289 G HA3 0.449 4.409 3.960 0.000 0.000 0.319 289 G C -0.727 174.247 174.900 0.124 0.000 1.158 289 G CA -0.438 44.742 45.100 0.134 0.000 0.899 289 G HN 0.507 nan 8.290 nan 0.000 0.502 290 Q N 1.001 120.866 119.800 0.109 0.000 2.296 290 Q HA 0.382 4.722 4.340 0.000 0.000 0.262 290 Q C 0.011 176.088 176.000 0.128 0.000 0.981 290 Q CA 0.450 56.318 55.803 0.108 0.000 0.905 290 Q CB 0.196 28.982 28.738 0.080 0.000 1.186 290 Q HN 0.623 nan 8.270 nan 0.000 0.399 291 D N 0.000 120.485 120.400 0.141 0.000 6.856 291 D HA 0.000 4.640 4.640 0.000 0.000 0.175 291 D CA 0.000 54.119 54.000 0.198 0.000 0.868 291 D CB 0.000 40.966 40.800 0.277 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683