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_F 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 0.000 176.601 176.870 -0.448 0.000 1.165 116 L CA 0.000 54.650 54.840 -0.316 0.000 0.813 116 L CB 0.000 41.839 42.059 -0.368 0.000 0.961 117 V N -0.178 119.480 119.914 -0.426 0.000 2.604 117 V HA 0.637 4.757 4.120 0.000 0.000 0.305 117 V C -0.683 175.155 176.094 -0.427 0.000 1.043 117 V CA -0.550 61.492 62.300 -0.430 0.000 0.888 117 V CB 1.456 33.150 31.823 -0.216 0.000 0.995 117 V HN 0.747 nan 8.190 nan 0.000 0.429 118 Y N 4.147 124.343 120.300 -0.173 0.000 2.301 118 Y HA 0.641 5.191 4.550 0.000 0.000 0.328 118 Y C -1.430 174.392 175.900 -0.129 0.000 1.242 118 Y CA -1.674 56.324 58.100 -0.170 0.000 1.323 118 Y CB 0.529 38.894 38.460 -0.159 0.000 1.266 118 Y HN 0.573 nan 8.280 nan 0.000 0.527 119 P HA 0.226 nan 4.420 nan 0.000 0.276 119 P C -1.019 176.229 177.300 -0.087 0.000 1.261 119 P CA -0.523 62.555 63.100 -0.037 0.000 0.800 119 P CB 0.953 32.637 31.700 -0.026 0.000 1.066 120 T N 0.842 115.277 114.554 -0.199 0.000 2.807 120 T HA 0.521 4.871 4.350 0.000 0.000 0.279 120 T C -0.071 174.415 174.700 -0.357 0.000 0.993 120 T CA -0.430 61.503 62.100 -0.278 0.000 0.970 120 T CB 0.455 69.085 68.868 -0.398 0.000 0.950 120 T HN 0.178 nan 8.240 nan 0.000 0.441 121 L N 4.431 125.475 121.223 -0.297 0.000 2.317 121 L HA 0.817 5.158 4.340 0.000 0.000 0.281 121 L C -0.771 175.890 176.870 -0.348 0.000 1.024 121 L CA -0.904 53.659 54.840 -0.462 0.000 0.810 121 L CB 1.227 42.998 42.059 -0.480 0.000 1.240 121 L HN 0.714 nan 8.230 nan 0.000 0.427 122 W N 0.921 121.793 121.300 -0.714 0.000 3.066 122 W HA 0.346 5.006 4.660 0.000 0.000 0.330 122 W C 0.228 176.693 176.519 -0.091 0.000 1.253 122 W CA -1.129 56.057 57.345 -0.265 0.000 1.187 122 W CB 0.359 29.766 29.460 -0.088 0.000 1.434 122 W HN 0.468 nan 8.180 nan 0.000 0.572 123 T N -0.191 114.546 114.554 0.306 0.000 3.160 123 T HA 0.436 4.786 4.350 0.000 0.000 0.257 123 T C 0.921 175.428 174.700 -0.323 0.000 1.147 123 T CA 1.017 63.197 62.100 0.132 0.000 1.064 123 T CB -0.799 68.159 68.868 0.149 0.000 0.949 123 T HN 2.010 nan 8.240 nan 0.000 0.526 124 G N 2.096 110.287 108.800 -1.015 0.000 2.612 124 G HA2 -0.007 3.953 3.960 0.000 0.000 0.686 124 G HA3 -0.007 3.953 3.960 0.000 0.000 0.686 124 G C -2.248 171.940 174.900 -1.186 0.000 1.274 124 G CA -0.411 43.748 45.100 -1.569 0.000 0.849 124 G HN 0.087 nan 8.290 nan 0.000 0.595 125 P HA 0.248 nan 4.420 nan 0.000 0.218 125 P C 0.763 177.909 177.300 -0.257 0.000 1.152 125 P CA 2.185 64.978 63.100 -0.511 0.000 0.826 125 P CB 0.402 31.922 31.700 -0.301 0.000 0.790 126 A N 0.674 123.351 122.820 -0.239 0.000 3.266 126 A HA 0.493 4.813 4.320 0.000 0.000 0.310 126 A C -2.426 175.079 177.584 -0.132 0.000 1.066 126 A CA -0.984 50.970 52.037 -0.138 0.000 0.839 126 A CB -0.081 18.863 19.000 -0.092 0.000 1.192 126 A HN 0.080 nan 8.150 nan 0.000 0.496 127 P HA 0.375 nan 4.420 nan 0.000 0.274 127 P C -0.124 177.131 177.300 -0.076 0.000 1.237 127 P CA -0.012 63.022 63.100 -0.110 0.000 0.793 127 P CB 1.121 32.758 31.700 -0.105 0.000 0.977 128 E N 0.007 120.170 120.200 -0.063 0.000 3.099 128 E HA 0.464 4.814 4.350 0.000 0.000 0.259 128 E C -0.006 176.562 176.600 -0.054 0.000 1.274 128 E CA -1.037 55.332 56.400 -0.051 0.000 1.111 128 E CB 0.270 29.945 29.700 -0.042 0.000 1.327 128 E HN 0.536 nan 8.360 nan 0.000 0.652 129 A N 2.039 124.828 122.820 -0.050 0.000 2.545 129 A HA -0.030 4.290 4.320 0.000 0.000 0.253 129 A C 0.236 177.780 177.584 -0.067 0.000 1.074 129 A CA 0.159 52.160 52.037 -0.061 0.000 0.760 129 A CB -0.523 18.447 19.000 -0.050 0.000 1.005 129 A HN 0.632 nan 8.150 nan 0.000 0.506 130 N N 1.061 119.706 118.700 -0.091 0.000 2.082 130 N HA 0.141 4.881 4.740 0.000 0.000 0.228 130 N C -0.869 174.558 175.510 -0.139 0.000 1.341 130 N CA 0.037 53.034 53.050 -0.088 0.000 0.873 130 N CB 0.242 38.694 38.487 -0.058 0.000 1.137 130 N HN 0.237 nan 8.380 nan 0.000 0.505 131 V N 1.042 120.827 119.914 -0.215 0.000 2.540 131 V HA 0.517 4.637 4.120 0.000 0.000 0.302 131 V C -0.441 175.401 176.094 -0.419 0.000 1.035 131 V CA -0.430 61.659 62.300 -0.351 0.000 0.873 131 V CB 1.804 33.324 31.823 -0.506 0.000 0.992 131 V HN 0.122 nan 8.190 nan 0.000 0.428 132 T N 5.556 119.907 114.554 -0.338 0.000 2.758 132 T HA 0.584 4.934 4.350 0.000 0.000 0.285 132 T C -0.366 174.176 174.700 -0.264 0.000 0.981 132 T CA -0.037 61.920 62.100 -0.239 0.000 0.965 132 T CB 0.315 69.122 68.868 -0.102 0.000 0.927 132 T HN 0.278 nan 8.240 nan 0.000 0.448 133 F N 1.815 121.775 119.950 0.017 0.000 2.382 133 F HA 0.263 4.790 4.527 0.000 0.000 0.331 133 F C 1.431 177.246 175.800 0.026 0.000 1.121 133 F CA -0.850 57.169 58.000 0.032 0.000 1.183 133 F CB 0.555 39.590 39.000 0.057 0.000 1.207 133 F HN 0.485 nan 8.300 nan 0.000 0.555 134 S N 1.304 117.151 115.700 0.246 0.000 2.931 134 S HA 0.216 4.686 4.470 0.000 0.000 0.342 134 S C 1.020 175.692 174.600 0.119 0.000 1.220 134 S CA 0.108 58.394 58.200 0.143 0.000 1.045 134 S CB -0.447 62.828 63.200 0.125 0.000 0.758 134 S HN 1.342 nan 8.310 nan 0.000 0.508 135 G N 0.992 109.841 108.800 0.082 0.000 2.179 135 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 135 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 135 G C -0.255 174.685 174.900 0.067 0.000 1.010 135 G CA 0.445 45.582 45.100 0.061 0.000 0.736 135 G HN 0.833 nan 8.290 nan 0.000 0.513 136 E N -0.749 119.503 120.200 0.087 0.000 2.207 136 E HA 0.608 4.958 4.350 0.000 0.000 0.270 136 E C 1.051 177.683 176.600 0.054 0.000 0.927 136 E CA -0.648 55.804 56.400 0.087 0.000 0.799 136 E CB 0.935 30.727 29.700 0.153 0.000 1.172 136 E HN 0.029 nan 8.360 nan 0.000 0.404 137 N N 1.185 119.910 118.700 0.040 0.000 2.148 137 N HA -0.005 4.735 4.740 0.000 0.000 0.186 137 N C -0.279 175.241 175.510 0.016 0.000 1.031 137 N CA 0.994 54.058 53.050 0.024 0.000 0.848 137 N CB 0.239 38.737 38.487 0.019 0.000 1.005 137 N HN 0.319 nan 8.380 nan 0.000 0.427 138 S N -0.049 115.660 115.700 0.016 0.000 2.766 138 S HA 0.615 5.085 4.470 0.000 0.000 0.307 138 S C -2.731 171.865 174.600 -0.006 0.000 1.121 138 S CA -1.180 57.022 58.200 0.002 0.000 0.980 138 S CB 1.713 64.914 63.200 0.002 0.000 1.159 138 S HN 0.152 nan 8.310 nan 0.000 0.546 139 P HA 0.282 nan 4.420 nan 0.000 0.281 139 P C -0.335 176.944 177.300 -0.035 0.000 1.252 139 P CA -0.282 62.780 63.100 -0.063 0.000 0.778 139 P CB 0.665 32.320 31.700 -0.076 0.000 0.895 140 S N 1.212 116.898 115.700 -0.023 0.000 2.952 140 S HA 0.561 5.031 4.470 0.000 0.000 0.251 140 S C 0.328 174.993 174.600 0.108 0.000 1.021 140 S CA -0.455 57.783 58.200 0.064 0.000 1.067 140 S CB -0.151 63.144 63.200 0.158 0.000 1.002 140 S HN 0.561 nan 8.310 nan 0.000 0.574 141 G N 0.868 109.643 108.800 -0.042 0.000 2.696 141 G HA2 0.668 4.628 3.960 0.000 0.000 0.295 141 G HA3 0.668 4.628 3.960 0.000 0.000 0.295 141 G C -1.495 173.339 174.900 -0.110 0.000 1.398 141 G CA -0.793 44.284 45.100 -0.038 0.000 0.920 141 G HN 0.330 nan 8.290 nan 0.000 0.492 142 I N 1.536 122.066 120.570 -0.067 0.000 2.390 142 I HA 0.270 4.440 4.170 0.000 0.000 0.283 142 I C -0.796 175.288 176.117 -0.057 0.000 1.016 142 I CA -0.659 60.600 61.300 -0.069 0.000 1.151 142 I CB 1.796 39.762 38.000 -0.058 0.000 1.293 142 I HN 0.209 nan 8.210 nan 0.000 0.458 143 L N 7.651 128.828 121.223 -0.076 0.000 2.265 143 L HA 0.426 4.766 4.340 0.000 0.000 0.288 143 L C -0.094 176.758 176.870 -0.031 0.000 1.058 143 L CA 0.065 54.861 54.840 -0.073 0.000 0.809 143 L CB 0.429 42.416 42.059 -0.120 0.000 1.179 143 L HN 0.459 nan 8.230 nan 0.000 0.429 144 R N 5.565 126.059 120.500 -0.011 0.000 2.287 144 R HA 0.523 4.863 4.340 0.000 0.000 0.316 144 R C -1.456 174.895 176.300 0.084 0.000 1.050 144 R CA -0.762 55.353 56.100 0.025 0.000 0.983 144 R CB 1.076 31.385 30.300 0.015 0.000 1.140 144 R HN 0.441 nan 8.270 nan 0.000 0.528 145 L N 2.686 124.010 121.223 0.168 0.000 2.386 145 L HA 0.607 4.947 4.340 0.000 0.000 0.271 145 L C -1.472 175.641 176.870 0.406 0.000 0.993 145 L CA -0.736 54.270 54.840 0.276 0.000 0.819 145 L CB 2.053 44.279 42.059 0.279 0.000 1.294 145 L HN 0.695 nan 8.230 nan 0.000 0.414 146 C N 6.215 125.725 119.300 0.350 0.000 2.716 146 C HA 0.631 5.091 4.460 0.000 0.000 0.366 146 C C -1.481 173.607 174.990 0.163 0.000 1.073 146 C CA -0.830 58.382 59.018 0.323 0.000 1.260 146 C CB 0.432 28.372 27.740 0.332 0.000 1.755 146 C HN 0.816 nan 8.230 nan 0.000 0.475 147 L N 5.718 127.024 121.223 0.138 0.000 2.313 147 L HA 0.671 5.011 4.340 0.000 0.000 0.283 147 L C 0.249 177.068 176.870 -0.084 0.000 1.013 147 L CA 0.083 54.929 54.840 0.011 0.000 0.816 147 L CB 1.809 43.934 42.059 0.110 0.000 1.236 147 L HN 0.708 nan 8.230 nan 0.000 0.419 148 S N 2.339 117.954 115.700 -0.141 0.000 2.677 148 S HA 0.757 5.227 4.470 0.000 0.000 0.304 148 S C -0.822 173.676 174.600 -0.170 0.000 1.108 148 S CA -0.818 57.295 58.200 -0.143 0.000 0.944 148 S CB 2.800 65.921 63.200 -0.131 0.000 1.127 148 S HN 0.609 nan 8.310 nan 0.000 0.511 149 R N 0.124 120.543 120.500 -0.135 0.000 2.698 149 R HA 0.653 4.993 4.340 0.000 0.000 0.275 149 R C -1.715 174.556 176.300 -0.049 0.000 1.001 149 R CA -0.311 55.681 56.100 -0.181 0.000 0.896 149 R CB 2.023 32.089 30.300 -0.391 0.000 1.218 149 R HN 0.653 nan 8.270 nan 0.000 0.462 150 T N 1.890 116.407 114.554 -0.063 0.000 2.916 150 T HA 0.555 4.905 4.350 0.000 0.000 0.298 150 T C 0.472 175.183 174.700 0.018 0.000 1.031 150 T CA 0.701 62.817 62.100 0.026 0.000 0.993 150 T CB 1.270 70.134 68.868 -0.007 0.000 1.045 150 T HN 0.962 nan 8.240 nan 0.000 0.454 151 G N 3.824 112.688 108.800 0.108 0.000 2.672 151 G HA2 -0.260 3.700 3.960 0.000 0.000 0.324 151 G HA3 -0.260 3.700 3.960 0.000 0.000 0.324 151 G C 1.115 176.027 174.900 0.021 0.000 1.286 151 G CA 0.703 45.852 45.100 0.082 0.000 1.004 151 G HN 1.624 nan 8.290 nan 0.000 0.548 152 G N -0.648 108.148 108.800 -0.007 0.000 3.042 152 G HA2 0.431 4.391 3.960 0.000 0.000 0.212 152 G HA3 0.431 4.391 3.960 0.000 0.000 0.212 152 G C 0.570 175.434 174.900 -0.059 0.000 1.166 152 G CA 1.468 46.551 45.100 -0.028 0.000 0.767 152 G HN 0.912 nan 8.290 nan 0.000 0.546 153 T N 0.774 115.277 114.554 -0.085 0.000 2.794 153 T HA 0.497 4.847 4.350 0.000 0.000 0.280 153 T C -0.485 174.087 174.700 -0.212 0.000 0.987 153 T CA -0.334 61.703 62.100 -0.105 0.000 0.993 153 T CB 2.590 71.418 68.868 -0.068 0.000 0.939 153 T HN -0.152 nan 8.240 nan 0.000 0.449 154 V N 4.783 124.498 119.914 -0.331 0.000 2.394 154 V HA 0.459 4.579 4.120 0.000 0.000 0.282 154 V C -0.053 175.730 176.094 -0.518 0.000 1.031 154 V CA -0.707 61.297 62.300 -0.493 0.000 0.881 154 V CB 1.108 32.442 31.823 -0.816 0.000 0.982 154 V HN 0.763 nan 8.190 nan 0.000 0.451 155 I N 4.078 124.414 120.570 -0.389 0.000 2.378 155 I HA 0.619 4.789 4.170 0.000 0.000 0.291 155 I C 0.682 176.526 176.117 -0.455 0.000 0.992 155 I CA -0.235 60.843 61.300 -0.372 0.000 1.154 155 I CB 1.778 39.641 38.000 -0.229 0.000 1.315 155 I HN 0.702 nan 8.210 nan 0.000 0.448 156 G N 3.206 111.532 108.800 -0.791 0.000 2.416 156 G HA2 0.642 4.602 3.960 0.000 0.000 0.329 156 G HA3 0.642 4.602 3.960 0.000 0.000 0.329 156 G C -0.549 173.974 174.900 -0.629 0.000 1.173 156 G CA -0.390 44.132 45.100 -0.963 0.000 0.929 156 G HN 0.561 nan 8.290 nan 0.000 0.475 157 T N -0.738 113.713 114.554 -0.171 0.000 2.829 157 T HA 0.688 5.038 4.350 0.000 0.000 0.280 157 T C -0.910 173.899 174.700 0.181 0.000 0.999 157 T CA -0.798 61.318 62.100 0.027 0.000 0.983 157 T CB 1.849 70.744 68.868 0.044 0.000 0.968 157 T HN 0.650 nan 8.240 nan 0.000 0.446 158 L N 2.405 123.767 121.223 0.230 0.000 2.431 158 L HA 0.844 5.184 4.340 0.000 0.000 0.266 158 L C -0.770 176.174 176.870 0.124 0.000 0.978 158 L CA -0.048 54.912 54.840 0.200 0.000 0.822 158 L CB 2.275 44.501 42.059 0.278 0.000 1.310 158 L HN 1.151 nan 8.230 nan 0.000 0.409 159 S N 3.283 119.027 115.700 0.074 0.000 2.541 159 S HA 0.933 5.403 4.470 0.000 0.000 0.271 159 S C -1.582 173.045 174.600 0.045 0.000 1.133 159 S CA -0.647 57.594 58.200 0.068 0.000 0.876 159 S CB 1.847 65.087 63.200 0.067 0.000 1.105 159 S HN 0.559 nan 8.310 nan 0.000 0.470 160 V N 2.369 122.331 119.914 0.080 0.000 2.760 160 V HA 0.689 4.809 4.120 0.000 0.000 0.309 160 V C -0.798 175.354 176.094 0.097 0.000 1.077 160 V CA -0.490 61.869 62.300 0.099 0.000 0.910 160 V CB 1.737 33.671 31.823 0.186 0.000 1.008 160 V HN 1.022 nan 8.190 nan 0.000 0.424 161 Q N 2.351 122.141 119.800 -0.017 0.000 2.305 161 Q HA 0.783 5.123 4.340 0.000 0.000 0.271 161 Q C -0.697 175.106 176.000 -0.329 0.000 1.046 161 Q CA -0.389 55.288 55.803 -0.210 0.000 0.798 161 Q CB 2.477 31.144 28.738 -0.118 0.000 1.286 161 Q HN 0.977 nan 8.270 nan 0.000 0.435 162 G N 0.923 109.206 108.800 -0.861 0.000 2.687 162 G HA2 0.708 4.668 3.960 0.000 0.000 0.291 162 G HA3 0.708 4.668 3.960 0.000 0.000 0.291 162 G C -1.517 173.069 174.900 -0.524 0.000 1.420 162 G CA -0.411 44.397 45.100 -0.487 0.000 0.796 162 G HN 0.823 nan 8.290 nan 0.000 0.485 163 S N -0.872 114.751 115.700 -0.128 0.000 2.543 163 S HA 0.642 5.112 4.470 0.000 0.000 0.271 163 S C -1.112 173.505 174.600 0.028 0.000 1.148 163 S CA -0.791 57.374 58.200 -0.058 0.000 0.914 163 S CB 1.387 64.552 63.200 -0.058 0.000 1.096 163 S HN 0.651 nan 8.310 nan 0.000 0.471 164 L N 2.751 123.978 121.223 0.007 0.000 2.307 164 L HA 0.480 4.820 4.340 0.000 0.000 0.282 164 L C 1.881 178.753 176.870 0.004 0.000 1.051 164 L CA -0.506 54.335 54.840 0.002 0.000 0.804 164 L CB 1.719 43.744 42.059 -0.057 0.000 1.197 164 L HN 1.100 nan 8.230 nan 0.000 0.431 165 T N -1.534 113.032 114.554 0.021 0.000 3.014 165 T HA -0.024 4.326 4.350 0.000 0.000 0.263 165 T C 0.695 175.394 174.700 -0.001 0.000 1.078 165 T CA 0.163 62.269 62.100 0.011 0.000 1.135 165 T CB -0.134 68.747 68.868 0.021 0.000 0.895 165 T HN 0.662 nan 8.240 nan 0.000 0.480 166 N N 2.096 120.794 118.700 -0.003 0.000 2.417 166 N HA 0.374 5.114 4.740 0.000 0.000 0.300 166 N C -3.285 172.207 175.510 -0.031 0.000 1.102 166 N CA -2.399 50.643 53.050 -0.014 0.000 0.886 166 N CB 1.301 39.783 38.487 -0.008 0.000 1.203 166 N HN 0.038 nan 8.380 nan 0.000 0.496 167 P HA 0.025 nan 4.420 nan 0.000 0.269 167 P C -0.131 177.131 177.300 -0.063 0.000 1.263 167 P CA -0.077 62.989 63.100 -0.058 0.000 0.813 167 P CB 0.180 31.849 31.700 -0.052 0.000 0.868 168 S N 2.956 118.604 115.700 -0.087 0.000 2.516 168 S HA 0.066 4.536 4.470 0.000 0.000 0.282 168 S C 0.490 175.042 174.600 -0.079 0.000 1.286 168 S CA -0.072 58.078 58.200 -0.082 0.000 1.066 168 S CB -0.340 62.794 63.200 -0.110 0.000 0.884 168 S HN 0.421 nan 8.310 nan 0.000 0.491 169 T N 4.514 119.037 114.554 -0.052 0.000 3.477 169 T HA 0.576 4.926 4.350 0.000 0.000 0.347 169 T C -0.020 174.659 174.700 -0.035 0.000 1.567 169 T CA 0.274 62.349 62.100 -0.043 0.000 1.169 169 T CB -1.169 67.681 68.868 -0.030 0.000 1.196 169 T HN 1.002 nan 8.240 nan 0.000 0.768 170 G N 2.668 111.442 108.800 -0.044 0.000 2.433 170 G HA2 0.199 4.159 3.960 0.000 0.000 0.306 170 G HA3 0.199 4.159 3.960 0.000 0.000 0.306 170 G C -0.014 174.870 174.900 -0.025 0.000 1.627 170 G CA -0.675 44.409 45.100 -0.026 0.000 0.893 170 G HN 0.402 nan 8.290 nan 0.000 0.648 171 Q N -0.235 119.566 119.800 0.001 0.000 2.172 171 Q HA 0.063 4.403 4.340 0.000 0.000 0.200 171 Q C 1.922 177.982 176.000 0.101 0.000 0.964 171 Q CA 1.461 57.285 55.803 0.035 0.000 0.855 171 Q CB 0.144 28.901 28.738 0.032 0.000 0.918 171 Q HN 0.758 nan 8.270 nan 0.000 0.444 172 T N -1.599 112.994 114.554 0.064 0.000 2.912 172 T HA 0.598 4.948 4.350 0.000 0.000 0.280 172 T C -0.592 174.155 174.700 0.079 0.000 0.989 172 T CA -0.862 61.281 62.100 0.073 0.000 0.995 172 T CB 1.266 70.152 68.868 0.030 0.000 1.077 172 T HN 0.178 nan 8.240 nan 0.000 0.531 173 L N 0.481 121.755 121.223 0.085 0.000 2.565 173 L HA 0.733 5.073 4.340 0.000 0.000 0.261 173 L C -0.573 176.358 176.870 0.102 0.000 0.932 173 L CA -0.316 54.569 54.840 0.077 0.000 0.878 173 L CB 1.559 43.656 42.059 0.063 0.000 1.333 173 L HN 1.088 nan 8.230 nan 0.000 0.409 174 G N 4.029 112.915 108.800 0.144 0.000 2.642 174 G HA2 0.745 4.705 3.960 0.000 0.000 0.293 174 G HA3 0.745 4.705 3.960 0.000 0.000 0.293 174 G C -1.735 173.289 174.900 0.206 0.000 1.341 174 G CA -0.624 44.567 45.100 0.152 0.000 0.916 174 G HN 0.767 nan 8.290 nan 0.000 0.474 175 M N 1.587 121.278 119.600 0.150 0.000 2.387 175 M HA 0.327 4.807 4.480 0.000 0.000 0.215 175 M C -2.282 174.050 176.300 0.053 0.000 0.973 175 M CA -0.674 54.691 55.300 0.109 0.000 0.924 175 M CB 1.355 34.058 32.600 0.172 0.000 2.471 175 M HN 0.409 nan 8.290 nan 0.000 0.445 176 N N 4.058 122.686 118.700 -0.120 0.000 2.372 176 N HA 0.692 5.432 4.740 0.000 0.000 0.291 176 N C -1.687 173.444 175.510 -0.631 0.000 1.024 176 N CA -0.363 52.480 53.050 -0.345 0.000 0.873 176 N CB 2.116 40.331 38.487 -0.454 0.000 1.206 176 N HN 0.569 nan 8.380 nan 0.000 0.486 177 L N 2.881 123.733 121.223 -0.618 0.000 2.307 177 L HA 0.464 4.804 4.340 0.000 0.000 0.284 177 L C -0.982 175.294 176.870 -0.989 0.000 1.023 177 L CA -0.556 53.801 54.840 -0.805 0.000 0.810 177 L CB 0.451 42.154 42.059 -0.593 0.000 1.231 177 L HN 0.399 nan 8.230 nan 0.000 0.423 178 Y N 3.110 123.008 120.300 -0.671 0.000 2.409 178 Y HA 0.693 5.243 4.550 0.000 0.000 0.343 178 Y C -0.545 174.981 175.900 -0.624 0.000 0.973 178 Y CA -1.049 56.764 58.100 -0.477 0.000 1.064 178 Y CB 1.331 39.660 38.460 -0.218 0.000 1.207 178 Y HN 0.288 nan 8.280 nan 0.000 0.452 179 F N 1.439 121.518 119.950 0.214 0.000 2.561 179 F HA 0.422 4.949 4.527 0.000 0.000 0.321 179 F C 0.035 175.969 175.800 0.224 0.000 1.065 179 F CA -1.262 56.864 58.000 0.210 0.000 0.934 179 F CB 1.364 40.511 39.000 0.245 0.000 1.215 179 F HN 0.493 nan 8.300 nan 0.000 0.471 180 D N 0.858 121.497 120.400 0.398 0.000 2.478 180 D HA 0.362 5.002 4.640 0.000 0.000 0.269 180 D C 1.177 177.678 176.300 0.335 0.000 1.232 180 D CA -0.285 53.879 54.000 0.274 0.000 1.059 180 D CB 0.149 41.063 40.800 0.191 0.000 1.104 180 D HN 0.562 nan 8.370 nan 0.000 0.566 181 A N -0.330 122.624 122.820 0.224 0.000 1.958 181 A HA -0.221 4.099 4.320 0.000 0.000 0.221 181 A C 1.518 179.251 177.584 0.249 0.000 1.178 181 A CA 1.883 54.063 52.037 0.238 0.000 0.642 181 A CB -0.650 18.420 19.000 0.118 0.000 0.816 181 A HN 0.602 nan 8.150 nan 0.000 0.453 182 D N -1.890 118.622 120.400 0.187 0.000 2.339 182 D HA 0.271 4.911 4.640 0.000 0.000 0.217 182 D C 1.289 177.672 176.300 0.139 0.000 1.050 182 D CA 0.974 55.050 54.000 0.127 0.000 0.856 182 D CB 0.212 41.079 40.800 0.112 0.000 0.922 182 D HN 0.625 nan 8.370 nan 0.000 0.518 183 G N 1.479 110.410 108.800 0.218 0.000 2.143 183 G HA2 -0.247 3.713 3.960 0.000 0.000 0.249 183 G HA3 -0.247 3.713 3.960 0.000 0.000 0.249 183 G C 0.253 175.472 174.900 0.532 0.000 0.981 183 G CA -0.383 44.861 45.100 0.240 0.000 0.665 183 G HN 0.217 nan 8.290 nan 0.000 0.528 184 N N 0.213 119.188 118.700 0.458 0.000 2.508 184 N HA 0.387 5.127 4.740 0.000 0.000 0.264 184 N C 0.820 176.631 175.510 0.502 0.000 1.216 184 N CA 0.489 53.841 53.050 0.503 0.000 0.943 184 N CB 1.748 40.418 38.487 0.304 0.000 1.113 184 N HN 0.649 nan 8.380 nan 0.000 0.447 185 V N 0.296 120.446 119.914 0.394 0.000 2.488 185 V HA 0.284 4.404 4.120 0.000 0.000 0.277 185 V C 0.734 176.852 176.094 0.039 0.000 1.046 185 V CA -0.731 61.574 62.300 0.007 0.000 0.986 185 V CB 0.043 31.734 31.823 -0.221 0.000 0.989 185 V HN 0.354 nan 8.190 nan 0.000 0.475 186 L N 4.618 125.843 121.223 0.003 0.000 2.452 186 L HA 0.197 4.537 4.340 0.000 0.000 0.267 186 L C 2.020 178.908 176.870 0.030 0.000 1.188 186 L CA 0.363 55.230 54.840 0.045 0.000 0.821 186 L CB 1.392 43.487 42.059 0.061 0.000 1.102 186 L HN 1.027 nan 8.230 nan 0.000 0.470 187 S N 0.363 116.084 115.700 0.035 0.000 2.399 187 S HA -0.171 4.299 4.470 0.000 0.000 0.231 187 S C 1.281 175.900 174.600 0.031 0.000 1.022 187 S CA 1.118 59.333 58.200 0.025 0.000 0.983 187 S CB -0.319 62.894 63.200 0.022 0.000 0.803 187 S HN 0.773 nan 8.310 nan 0.000 0.480 188 E N 2.099 122.336 120.200 0.063 0.000 2.478 188 E HA 0.058 4.408 4.350 0.000 0.000 0.198 188 E C 0.299 177.015 176.600 0.195 0.000 1.046 188 E CA 0.243 56.705 56.400 0.102 0.000 0.870 188 E CB -0.675 29.058 29.700 0.055 0.000 0.818 188 E HN 0.483 nan 8.360 nan 0.000 0.527 189 S N 2.082 117.863 115.700 0.136 0.000 2.569 189 S HA 0.005 4.475 4.470 0.000 0.000 0.274 189 S C 0.733 175.259 174.600 -0.123 0.000 1.353 189 S CA -0.123 57.999 58.200 -0.129 0.000 1.023 189 S CB 0.381 63.408 63.200 -0.289 0.000 0.876 189 S HN 0.262 nan 8.310 nan 0.000 0.540 190 N N -0.116 118.471 118.700 -0.188 0.000 2.520 190 N HA 0.026 4.766 4.740 0.000 0.000 0.185 190 N C -0.096 175.301 175.510 -0.189 0.000 1.068 190 N CA 0.243 53.197 53.050 -0.161 0.000 0.911 190 N CB -0.127 38.261 38.487 -0.164 0.000 0.961 190 N HN 0.356 nan 8.380 nan 0.000 0.446 191 L N 1.488 122.591 121.223 -0.200 0.000 2.305 191 L HA 0.247 4.587 4.340 0.000 0.000 0.281 191 L C -0.118 176.688 176.870 -0.107 0.000 1.085 191 L CA -1.102 53.635 54.840 -0.172 0.000 0.813 191 L CB 0.793 42.722 42.059 -0.217 0.000 1.157 191 L HN -0.026 nan 8.230 nan 0.000 0.436 192 V N 4.159 124.030 119.914 -0.071 0.000 2.585 192 V HA 0.215 4.335 4.120 0.000 0.000 0.296 192 V C 1.302 177.406 176.094 0.017 0.000 1.035 192 V CA 0.087 62.370 62.300 -0.028 0.000 1.084 192 V CB 0.182 31.991 31.823 -0.024 0.000 0.953 192 V HN 0.936 nan 8.190 nan 0.000 0.483 193 R N 3.882 124.404 120.500 0.036 0.000 2.148 193 R HA 0.112 4.452 4.340 0.000 0.000 0.223 193 R C 2.026 178.401 176.300 0.125 0.000 1.088 193 R CA 1.031 57.187 56.100 0.093 0.000 0.985 193 R CB -0.903 29.449 30.300 0.087 0.000 0.880 193 R HN 0.804 nan 8.270 nan 0.000 0.451 194 G N 0.817 109.665 108.800 0.080 0.000 2.532 194 G HA2 -0.302 3.658 3.960 0.000 0.000 0.222 194 G HA3 -0.302 3.658 3.960 0.000 0.000 0.222 194 G C 1.083 176.037 174.900 0.090 0.000 1.102 194 G CA 1.060 46.204 45.100 0.073 0.000 0.742 194 G HN 0.417 nan 8.290 nan 0.000 0.577 195 S N -0.753 115.017 115.700 0.117 0.000 2.484 195 S HA 0.403 4.873 4.470 0.000 0.000 0.242 195 S C -0.852 173.927 174.600 0.299 0.000 1.158 195 S CA -0.902 57.376 58.200 0.130 0.000 1.162 195 S CB -0.275 62.965 63.200 0.067 0.000 0.850 195 S HN 0.404 nan 8.310 nan 0.000 0.477 196 W N 0.697 122.035 121.300 0.063 0.000 3.326 196 W HA 0.510 5.170 4.660 0.000 0.000 0.333 196 W C -0.739 175.872 176.519 0.154 0.000 1.108 196 W CA -0.677 56.743 57.345 0.126 0.000 1.245 196 W CB 1.243 30.791 29.460 0.147 0.000 1.331 196 W HN 0.349 nan 8.180 nan 0.000 0.464 197 G N 3.313 111.928 108.800 -0.309 0.000 2.489 197 G HA2 0.401 4.361 3.960 0.000 0.000 0.305 197 G HA3 0.401 4.361 3.960 0.000 0.000 0.305 197 G C -1.493 173.267 174.900 -0.234 0.000 1.311 197 G CA -1.117 43.855 45.100 -0.215 0.000 0.813 197 G HN 0.343 nan 8.290 nan 0.000 0.480 198 M N 0.738 120.261 119.600 -0.128 0.000 2.255 198 M HA 0.324 4.804 4.480 0.000 0.000 0.336 198 M C 0.444 176.653 176.300 -0.152 0.000 1.135 198 M CA -0.339 54.858 55.300 -0.173 0.000 1.145 198 M CB 1.402 33.931 32.600 -0.119 0.000 1.473 198 M HN 0.485 nan 8.290 nan 0.000 0.462 199 K N 1.770 121.896 120.400 -0.456 0.000 2.322 199 K HA 0.042 4.362 4.320 0.000 0.000 0.283 199 K C -1.132 175.320 176.600 -0.246 0.000 1.042 199 K CA -0.017 55.895 56.287 -0.626 0.000 0.958 199 K CB 0.542 32.316 32.500 -1.210 0.000 0.984 199 K HN 0.500 nan 8.250 nan 0.000 0.473 200 D N 4.715 125.082 120.400 -0.055 0.000 2.358 200 D HA 0.143 4.783 4.640 0.000 0.000 0.253 200 D C -0.370 175.952 176.300 0.037 0.000 1.288 200 D CA 0.046 54.028 54.000 -0.029 0.000 0.950 200 D CB 0.460 41.261 40.800 0.002 0.000 1.197 200 D HN 0.810 nan 8.370 nan 0.000 0.550 201 Q N 1.853 121.650 119.800 -0.005 0.000 1.748 201 Q HA -0.246 4.094 4.340 0.000 0.000 0.350 201 Q C -0.321 175.802 176.000 0.205 0.000 0.773 201 Q CA 1.615 57.449 55.803 0.053 0.000 0.909 201 Q CB -1.141 27.628 28.738 0.051 0.000 3.006 201 Q HN 0.510 nan 8.270 nan 0.000 0.690 202 D N 1.556 122.095 120.400 0.232 0.000 2.388 202 D HA 0.162 4.802 4.640 0.000 0.000 0.221 202 D C 0.290 176.752 176.300 0.270 0.000 1.133 202 D CA 0.943 55.127 54.000 0.308 0.000 0.831 202 D CB 0.231 41.114 40.800 0.137 0.000 0.962 202 D HN 0.434 nan 8.370 nan 0.000 0.502 203 T N -2.472 112.291 114.554 0.349 0.000 2.926 203 T HA 0.643 4.993 4.350 0.000 0.000 0.289 203 T C -0.305 174.614 174.700 0.365 0.000 1.054 203 T CA -0.858 61.376 62.100 0.224 0.000 1.015 203 T CB 1.878 70.820 68.868 0.123 0.000 1.167 203 T HN -0.239 nan 8.240 nan 0.000 0.526 204 L N 1.256 122.601 121.223 0.203 0.000 2.309 204 L HA 0.650 4.990 4.340 0.000 0.000 0.282 204 L C -0.407 176.530 176.870 0.111 0.000 1.036 204 L CA -0.588 54.374 54.840 0.204 0.000 0.806 204 L CB 1.878 43.995 42.059 0.096 0.000 1.220 204 L HN 0.620 nan 8.230 nan 0.000 0.429 205 V N 1.685 121.646 119.914 0.078 0.000 2.459 205 V HA 0.326 4.446 4.120 0.000 0.000 0.295 205 V C 0.943 177.055 176.094 0.030 0.000 1.029 205 V CA -0.041 62.283 62.300 0.040 0.000 0.874 205 V CB 1.461 33.294 31.823 0.017 0.000 0.985 205 V HN 0.998 nan 8.190 nan 0.000 0.438 206 T N 2.357 116.934 114.554 0.038 0.000 2.814 206 T HA 0.101 4.451 4.350 0.000 0.000 0.254 206 T C -1.176 173.557 174.700 0.055 0.000 1.037 206 T CA 0.319 62.450 62.100 0.051 0.000 1.143 206 T CB -0.852 68.049 68.868 0.054 0.000 0.866 206 T HN 0.541 nan 8.240 nan 0.000 0.431 207 P HA 0.396 nan 4.420 nan 0.000 0.274 207 P C -0.416 176.910 177.300 0.044 0.000 1.291 207 P CA -0.283 62.848 63.100 0.052 0.000 0.815 207 P CB 0.010 31.736 31.700 0.043 0.000 0.897 208 I N 2.609 123.214 120.570 0.058 0.000 2.556 208 I HA 0.290 4.460 4.170 0.000 0.000 0.284 208 I C 0.782 176.929 176.117 0.049 0.000 1.114 208 I CA -0.116 61.208 61.300 0.040 0.000 1.418 208 I CB 0.721 38.756 38.000 0.057 0.000 1.394 208 I HN 0.361 nan 8.210 nan 0.000 0.552 209 A N 5.391 128.232 122.820 0.036 0.000 2.371 209 A HA 0.480 4.800 4.320 0.000 0.000 0.311 209 A C 0.198 177.820 177.584 0.064 0.000 1.068 209 A CA -0.566 51.499 52.037 0.047 0.000 0.744 209 A CB 0.830 19.854 19.000 0.040 0.000 1.239 209 A HN 0.836 nan 8.150 nan 0.000 0.435 210 N N 0.964 119.711 118.700 0.078 0.000 2.740 210 N HA -0.170 4.570 4.740 0.000 0.000 0.248 210 N C 0.954 176.544 175.510 0.133 0.000 1.062 210 N CA 1.154 54.285 53.050 0.136 0.000 0.704 210 N CB -0.961 37.693 38.487 0.277 0.000 0.968 210 N HN 1.070 nan 8.380 nan 0.000 0.547 211 G N 0.611 109.430 108.800 0.032 0.000 2.603 211 G HA2 -0.202 3.758 3.960 0.000 0.000 0.214 211 G HA3 -0.202 3.758 3.960 0.000 0.000 0.214 211 G C 1.519 176.353 174.900 -0.110 0.000 1.140 211 G CA 0.703 45.803 45.100 -0.001 0.000 0.800 211 G HN 0.524 nan 8.290 nan 0.000 0.533 212 Q N 0.321 119.998 119.800 -0.205 0.000 2.217 212 Q HA -0.244 4.097 4.340 0.000 0.000 0.209 212 Q C 1.779 177.555 176.000 -0.373 0.000 0.988 212 Q CA 1.298 56.878 55.803 -0.372 0.000 0.878 212 Q CB -0.859 27.689 28.738 -0.316 0.000 0.909 212 Q HN 0.532 nan 8.270 nan 0.000 0.424 213 Y N 0.679 120.923 120.300 -0.094 0.000 2.403 213 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 213 Y C 1.856 177.628 175.900 -0.214 0.000 1.143 213 Y CA 0.747 58.773 58.100 -0.123 0.000 1.257 213 Y CB -0.058 38.391 38.460 -0.018 0.000 0.984 213 Y HN 0.051 nan 8.280 nan 0.000 0.550 214 L N -1.217 119.966 121.223 -0.067 0.000 2.640 214 L HA 0.096 4.436 4.340 0.000 0.000 0.230 214 L C 0.409 177.249 176.870 -0.049 0.000 1.123 214 L CA 0.165 54.953 54.840 -0.085 0.000 0.900 214 L CB -0.196 41.827 42.059 -0.060 0.000 1.146 214 L HN 0.032 nan 8.230 nan 0.000 0.484 215 M N 0.483 119.955 119.600 -0.213 0.000 2.247 215 M HA 0.313 4.793 4.480 0.000 0.000 0.326 215 M C -2.205 174.098 176.300 0.004 0.000 1.134 215 M CA -2.404 52.700 55.300 -0.326 0.000 1.136 215 M CB 0.008 31.954 32.600 -1.090 0.000 1.454 215 M HN -0.288 nan 8.290 nan 0.000 0.467 216 P HA 0.009 nan 4.420 nan 0.000 0.267 216 P C -0.197 177.287 177.300 0.306 0.000 1.205 216 P CA -0.114 63.056 63.100 0.116 0.000 0.765 216 P CB 0.130 31.706 31.700 -0.206 0.000 0.828 217 N N 3.165 122.089 118.700 0.373 0.000 2.359 217 N HA -0.057 4.683 4.740 0.000 0.000 0.261 217 N C 0.850 176.428 175.510 0.113 0.000 1.267 217 N CA 0.356 53.500 53.050 0.156 0.000 0.864 217 N CB 0.372 38.845 38.487 -0.023 0.000 1.063 217 N HN 0.366 nan 8.380 nan 0.000 0.474 218 L N 2.850 124.146 121.223 0.120 0.000 2.478 218 L HA -0.053 4.287 4.340 0.000 0.000 0.223 218 L C 1.955 178.821 176.870 -0.007 0.000 1.140 218 L CA 0.670 55.556 54.840 0.077 0.000 0.842 218 L CB -0.063 42.035 42.059 0.065 0.000 0.953 218 L HN 0.560 nan 8.230 nan 0.000 0.452 219 T N -0.655 113.866 114.554 -0.054 0.000 2.939 219 T HA 0.057 4.407 4.350 0.000 0.000 0.254 219 T C 2.038 176.644 174.700 -0.157 0.000 1.041 219 T CA 0.926 62.978 62.100 -0.080 0.000 1.142 219 T CB 0.084 68.912 68.868 -0.066 0.000 0.874 219 T HN 0.354 nan 8.240 nan 0.000 0.452 220 A N 0.834 123.459 122.820 -0.325 0.000 1.930 220 A HA 0.047 4.367 4.320 0.000 0.000 0.217 220 A C 0.260 177.494 177.584 -0.583 0.000 1.175 220 A CA 0.975 52.642 52.037 -0.618 0.000 0.627 220 A CB -0.408 17.898 19.000 -1.157 0.000 0.815 220 A HN 0.584 nan 8.150 nan 0.000 0.443 221 Y N -0.131 120.158 120.300 -0.018 0.000 2.662 221 Y HA 0.342 4.892 4.550 0.000 0.000 0.358 221 Y C -2.717 173.152 175.900 -0.052 0.000 1.041 221 Y CA -4.032 54.031 58.100 -0.060 0.000 1.184 221 Y CB -0.029 38.370 38.460 -0.102 0.000 1.114 221 Y HN 0.091 nan 8.280 nan 0.000 0.650 222 P HA 0.011 nan 4.420 nan 0.000 0.265 222 P C 0.154 177.460 177.300 0.008 0.000 1.193 222 P CA 0.075 63.183 63.100 0.014 0.000 0.765 222 P CB 0.917 32.618 31.700 0.002 0.000 0.823 223 R N 2.673 123.170 120.500 -0.005 0.000 2.585 223 R HA 0.044 4.384 4.340 0.000 0.000 0.275 223 R C 1.195 177.486 176.300 -0.016 0.000 1.018 223 R CA 0.078 56.168 56.100 -0.016 0.000 1.072 223 R CB -0.367 29.911 30.300 -0.038 0.000 0.953 223 R HN 0.550 nan 8.270 nan 0.000 0.419 224 L N 1.308 122.521 121.223 -0.016 0.000 5.051 224 L HA -0.291 4.049 4.340 0.000 0.000 0.432 224 L C -0.321 176.548 176.870 -0.002 0.000 1.055 224 L CA 0.421 55.255 54.840 -0.010 0.000 1.095 224 L CB -0.991 41.059 42.059 -0.014 0.000 1.957 224 L HN 0.568 nan 8.230 nan 0.000 0.727 225 I N 0.426 120.994 120.570 -0.004 0.000 2.304 225 I HA 0.085 4.255 4.170 0.000 0.000 0.291 225 I C 1.365 177.494 176.117 0.020 0.000 1.018 225 I CA 0.780 62.087 61.300 0.012 0.000 1.260 225 I CB 1.305 39.314 38.000 0.014 0.000 1.390 225 I HN 0.075 nan 8.210 nan 0.000 0.475 226 Q N 2.572 122.411 119.800 0.065 0.000 2.281 226 Q HA 0.053 4.393 4.340 0.000 0.000 0.215 226 Q C 1.109 177.246 176.000 0.227 0.000 0.867 226 Q CA 0.439 56.331 55.803 0.148 0.000 0.940 226 Q CB 0.439 29.260 28.738 0.138 0.000 1.111 226 Q HN 0.813 nan 8.270 nan 0.000 0.513 227 T N -1.991 112.649 114.554 0.143 0.000 3.206 227 T HA 0.335 4.685 4.350 0.000 0.000 0.253 227 T C 0.293 175.077 174.700 0.139 0.000 1.042 227 T CA -0.162 62.014 62.100 0.128 0.000 0.931 227 T CB -0.076 68.836 68.868 0.074 0.000 1.029 227 T HN -0.014 nan 8.240 nan 0.000 0.564 228 L N 1.816 123.145 121.223 0.176 0.000 2.294 228 L HA 0.359 4.700 4.340 0.000 0.000 0.283 228 L C 1.296 178.318 176.870 0.253 0.000 1.015 228 L CA -0.628 54.305 54.840 0.155 0.000 0.831 228 L CB 1.588 43.705 42.059 0.096 0.000 1.217 228 L HN 0.151 nan 8.230 nan 0.000 0.420 229 T N -0.874 113.827 114.554 0.245 0.000 2.833 229 T HA -0.180 4.170 4.350 0.000 0.000 0.269 229 T C 1.975 176.853 174.700 0.297 0.000 1.054 229 T CA 1.704 63.999 62.100 0.324 0.000 1.135 229 T CB -0.025 68.955 68.868 0.187 0.000 0.869 229 T HN 0.797 nan 8.240 nan 0.000 0.466 230 S N 1.485 117.302 115.700 0.196 0.000 2.423 230 S HA -0.136 4.334 4.470 0.000 0.000 0.238 230 S C 1.934 176.642 174.600 0.179 0.000 1.028 230 S CA 1.390 59.699 58.200 0.182 0.000 1.000 230 S CB -0.603 62.689 63.200 0.154 0.000 0.797 230 S HN 0.348 nan 8.310 nan 0.000 0.487 231 S N 0.274 116.020 115.700 0.075 0.000 2.631 231 S HA 0.360 4.830 4.470 0.000 0.000 0.217 231 S C -0.560 173.725 174.600 -0.525 0.000 0.958 231 S CA -0.396 57.692 58.200 -0.186 0.000 0.920 231 S CB -0.159 62.877 63.200 -0.272 0.000 0.776 231 S HN 0.630 nan 8.310 nan 0.000 0.517 232 Y N 0.037 120.292 120.300 -0.074 0.000 2.562 232 Y HA 0.604 5.154 4.550 0.000 0.000 0.343 232 Y C -0.122 175.712 175.900 -0.109 0.000 1.025 232 Y CA -1.174 56.834 58.100 -0.152 0.000 1.082 232 Y CB 1.147 39.535 38.460 -0.119 0.000 1.264 232 Y HN -0.074 nan 8.280 nan 0.000 0.478 233 I N 2.685 123.236 120.570 -0.032 0.000 2.411 233 I HA 0.233 4.403 4.170 0.000 0.000 0.284 233 I C -1.468 174.602 176.117 -0.077 0.000 1.012 233 I CA -0.705 60.594 61.300 -0.003 0.000 1.119 233 I CB 0.899 38.866 38.000 -0.055 0.000 1.261 233 I HN 0.483 nan 8.210 nan 0.000 0.448 234 Y N 4.781 125.093 120.300 0.020 0.000 2.383 234 Y HA 0.419 4.969 4.550 0.000 0.000 0.344 234 Y C 0.738 176.645 175.900 0.013 0.000 0.986 234 Y CA 0.053 58.151 58.100 -0.003 0.000 1.175 234 Y CB 1.499 39.949 38.460 -0.016 0.000 1.152 234 Y HN 0.468 nan 8.280 nan 0.000 0.511 235 T N 3.039 117.661 114.554 0.113 0.000 2.724 235 T HA 0.638 4.988 4.350 0.000 0.000 0.274 235 T C -1.552 173.194 174.700 0.076 0.000 0.984 235 T CA -0.740 61.422 62.100 0.104 0.000 1.024 235 T CB 1.431 70.362 68.868 0.104 0.000 1.320 235 T HN 0.683 nan 8.240 nan 0.000 0.555 236 Q N 0.412 120.259 119.800 0.078 0.000 2.320 236 Q HA 0.758 5.098 4.340 0.000 0.000 0.272 236 Q C -1.663 174.393 176.000 0.093 0.000 1.023 236 Q CA -1.259 54.572 55.803 0.047 0.000 0.855 236 Q CB 1.780 30.528 28.738 0.017 0.000 1.367 236 Q HN 0.733 nan 8.270 nan 0.000 0.406 237 A N 2.100 124.958 122.820 0.063 0.000 2.330 237 A HA 0.653 4.973 4.320 0.000 0.000 0.329 237 A C -1.108 176.554 177.584 0.131 0.000 1.135 237 A CA -0.650 51.468 52.037 0.134 0.000 0.817 237 A CB 1.036 20.092 19.000 0.093 0.000 1.269 237 A HN 0.781 nan 8.150 nan 0.000 0.469 238 H N 0.419 119.511 119.070 0.038 0.000 2.472 238 H HA 0.444 5.000 4.556 0.000 0.000 0.335 238 H C -0.804 174.567 175.328 0.071 0.000 1.136 238 H CA -0.287 55.787 56.048 0.044 0.000 1.264 238 H CB 1.301 31.088 29.762 0.042 0.000 1.486 238 H HN 0.437 nan 8.280 nan 0.000 0.517 239 L N 2.372 123.691 121.223 0.160 0.000 2.325 239 L HA 0.030 4.370 4.340 0.000 0.000 0.279 239 L C 1.400 178.386 176.870 0.194 0.000 1.054 239 L CA -0.785 54.169 54.840 0.190 0.000 0.804 239 L CB 1.347 43.517 42.059 0.186 0.000 1.200 239 L HN 0.794 nan 8.230 nan 0.000 0.436 240 D N 0.381 120.909 120.400 0.215 0.000 2.191 240 D HA -0.259 4.381 4.640 0.000 0.000 0.190 240 D C 0.432 176.786 176.300 0.090 0.000 1.007 240 D CA 1.870 55.978 54.000 0.181 0.000 0.865 240 D CB -0.357 40.615 40.800 0.286 0.000 0.929 240 D HN 0.473 nan 8.370 nan 0.000 0.447 241 H N 0.560 119.685 119.070 0.092 0.000 2.459 241 H HA 0.421 4.977 4.556 0.000 0.000 0.332 241 H C 0.246 175.612 175.328 0.064 0.000 1.094 241 H CA -0.378 55.712 56.048 0.070 0.000 1.224 241 H CB 0.983 30.782 29.762 0.062 0.000 1.449 241 H HN 0.054 nan 8.280 nan 0.000 0.484 242 N N 1.072 119.834 118.700 0.104 0.000 6.631 242 N HA -0.267 4.473 4.740 0.000 0.000 0.405 242 N C -0.819 174.732 175.510 0.069 0.000 0.935 242 N CA 0.515 53.607 53.050 0.070 0.000 1.347 242 N CB -0.298 38.233 38.487 0.073 0.000 0.808 242 N HN 0.636 nan 8.380 nan 0.000 0.362 243 N N 0.281 119.019 118.700 0.064 0.000 3.091 243 N HA 0.253 4.993 4.740 0.000 0.000 0.255 243 N C -1.302 174.211 175.510 0.005 0.000 1.204 243 N CA 0.005 53.099 53.050 0.074 0.000 0.990 243 N CB 0.154 38.714 38.487 0.122 0.000 1.260 243 N HN 0.354 nan 8.380 nan 0.000 0.502 244 S N 0.108 115.813 115.700 0.009 0.000 2.585 244 S HA 0.462 4.932 4.470 0.000 0.000 0.277 244 S C 0.445 174.978 174.600 -0.112 0.000 1.241 244 S CA -0.601 57.586 58.200 -0.023 0.000 1.041 244 S CB 2.079 65.302 63.200 0.040 0.000 0.987 244 S HN 0.054 nan 8.310 nan 0.000 0.512 245 V N 2.423 122.242 119.914 -0.159 0.000 2.581 245 V HA 0.534 4.654 4.120 0.000 0.000 0.303 245 V C -0.223 175.769 176.094 -0.170 0.000 1.041 245 V CA -0.707 61.451 62.300 -0.236 0.000 0.907 245 V CB 1.872 33.537 31.823 -0.264 0.000 0.994 245 V HN 0.641 nan 8.190 nan 0.000 0.442 246 V N 3.278 123.071 119.914 -0.202 0.000 2.459 246 V HA 0.495 4.615 4.120 0.000 0.000 0.295 246 V C -0.573 175.385 176.094 -0.226 0.000 1.029 246 V CA -0.521 61.582 62.300 -0.328 0.000 0.874 246 V CB 1.852 33.329 31.823 -0.577 0.000 0.985 246 V HN 0.920 nan 8.190 nan 0.000 0.438 247 D N 6.296 126.575 120.400 -0.202 0.000 2.351 247 D HA 0.401 5.041 4.640 0.000 0.000 0.251 247 D C -0.248 175.979 176.300 -0.122 0.000 1.137 247 D CA 0.532 54.470 54.000 -0.103 0.000 0.879 247 D CB 1.439 42.212 40.800 -0.046 0.000 1.181 247 D HN 0.455 nan 8.370 nan 0.000 0.448 248 I N 1.863 122.394 120.570 -0.065 0.000 2.433 248 I HA 0.228 4.398 4.170 0.000 0.000 0.292 248 I C 0.325 176.376 176.117 -0.110 0.000 1.001 248 I CA -0.728 60.531 61.300 -0.069 0.000 1.119 248 I CB 1.830 39.820 38.000 -0.017 0.000 1.289 248 I HN -0.054 nan 8.210 nan 0.000 0.438 249 K N 7.645 127.934 120.400 -0.186 0.000 2.449 249 K HA 0.543 4.863 4.320 0.000 0.000 0.257 249 K C -0.976 175.441 176.600 -0.304 0.000 0.989 249 K CA -0.488 55.564 56.287 -0.392 0.000 0.916 249 K CB 0.891 33.064 32.500 -0.545 0.000 1.136 249 K HN 0.561 nan 8.250 nan 0.000 0.439 250 I N 2.880 123.243 120.570 -0.346 0.000 2.441 250 I HA 0.220 4.390 4.170 0.000 0.000 0.287 250 I C 0.698 176.588 176.117 -0.379 0.000 1.049 250 I CA -0.430 60.574 61.300 -0.493 0.000 1.381 250 I CB 1.491 39.113 38.000 -0.629 0.000 1.409 250 I HN 0.682 nan 8.210 nan 0.000 0.523 251 G N 7.314 115.852 108.800 -0.438 0.000 2.533 251 G HA2 0.586 4.546 3.960 0.000 0.000 0.310 251 G HA3 0.586 4.546 3.960 0.000 0.000 0.310 251 G C -0.660 173.937 174.900 -0.505 0.000 1.266 251 G CA -0.550 44.298 45.100 -0.419 0.000 0.967 251 G HN 0.469 nan 8.290 nan 0.000 0.493 252 L N 3.025 123.889 121.223 -0.599 0.000 2.295 252 L HA 0.198 4.538 4.340 0.000 0.000 0.288 252 L C 0.374 177.049 176.870 -0.326 0.000 1.079 252 L CA -0.729 53.781 54.840 -0.551 0.000 0.830 252 L CB 0.460 42.004 42.059 -0.860 0.000 1.200 252 L HN 0.563 nan 8.230 nan 0.000 0.438 253 N N 0.646 119.238 118.700 -0.180 0.000 2.753 253 N HA -0.203 4.537 4.740 0.000 0.000 0.251 253 N C 1.166 176.633 175.510 -0.072 0.000 1.097 253 N CA 1.458 54.480 53.050 -0.048 0.000 0.786 253 N CB -1.031 37.473 38.487 0.029 0.000 1.137 253 N HN 0.846 nan 8.380 nan 0.000 0.566 254 T N -4.288 110.180 114.554 -0.144 0.000 2.983 254 T HA 0.085 4.435 4.350 0.000 0.000 0.250 254 T C 0.275 174.958 174.700 -0.029 0.000 1.037 254 T CA 0.601 62.627 62.100 -0.125 0.000 1.142 254 T CB 0.269 68.980 68.868 -0.262 0.000 0.876 254 T HN 0.099 nan 8.240 nan 0.000 0.455 255 D N 1.183 121.577 120.400 -0.009 0.000 2.344 255 D HA 0.706 5.346 4.640 0.000 0.000 0.239 255 D C -1.096 175.300 176.300 0.160 0.000 1.064 255 D CA -0.467 53.572 54.000 0.065 0.000 0.829 255 D CB 1.759 42.596 40.800 0.063 0.000 1.129 255 D HN 0.049 nan 8.370 nan 0.000 0.506 256 L N 1.330 122.625 121.223 0.121 0.000 2.671 256 L HA 0.517 4.857 4.340 0.000 0.000 0.259 256 L C -1.254 175.503 176.870 -0.189 0.000 1.021 256 L CA -0.756 54.110 54.840 0.043 0.000 0.871 256 L CB 2.083 44.150 42.059 0.013 0.000 1.472 256 L HN 0.302 nan 8.230 nan 0.000 0.410 257 R N 1.774 122.041 120.500 -0.388 0.000 2.732 257 R HA 0.493 4.833 4.340 0.000 0.000 0.278 257 R C -1.873 174.301 176.300 -0.209 0.000 0.976 257 R CA -1.840 54.031 56.100 -0.381 0.000 0.963 257 R CB 0.887 30.815 30.300 -0.621 0.000 1.150 257 R HN 0.304 nan 8.270 nan 0.000 0.478 258 P HA -0.127 nan 4.420 nan 0.000 0.217 258 P C 0.831 178.077 177.300 -0.090 0.000 1.151 258 P CA 1.573 64.612 63.100 -0.100 0.000 0.849 258 P CB 0.250 31.901 31.700 -0.081 0.000 0.787 259 T N -1.305 113.188 114.554 -0.102 0.000 3.023 259 T HA 0.134 4.484 4.350 0.000 0.000 0.266 259 T C 0.995 175.664 174.700 -0.052 0.000 1.093 259 T CA 0.565 62.624 62.100 -0.069 0.000 1.129 259 T CB -0.416 68.415 68.868 -0.063 0.000 0.899 259 T HN 0.103 nan 8.240 nan 0.000 0.491 260 A N 0.670 123.446 122.820 -0.074 0.000 2.409 260 A HA 0.716 5.036 4.320 0.000 0.000 0.262 260 A C 1.562 179.135 177.584 -0.019 0.000 1.113 260 A CA 0.042 52.078 52.037 -0.002 0.000 0.790 260 A CB 0.252 19.262 19.000 0.016 0.000 1.046 260 A HN 0.324 nan 8.150 nan 0.000 0.496 261 A N 2.454 125.271 122.820 -0.005 0.000 1.874 261 A HA 0.367 4.687 4.320 0.000 0.000 0.214 261 A C 0.370 177.708 177.584 -0.409 0.000 1.189 261 A CA 0.990 52.874 52.037 -0.255 0.000 0.615 261 A CB -0.195 18.623 19.000 -0.302 0.000 0.830 261 A HN 0.820 nan 8.150 nan 0.000 0.443 262 Y N -2.289 118.115 120.300 0.174 0.000 2.576 262 Y HA 0.622 5.172 4.550 0.000 0.000 0.346 262 Y C 0.428 176.514 175.900 0.309 0.000 1.018 262 Y CA -0.742 57.471 58.100 0.188 0.000 1.050 262 Y CB 1.619 40.169 38.460 0.150 0.000 1.280 262 Y HN 0.202 nan 8.280 nan 0.000 0.474 263 G N 0.798 109.820 108.800 0.371 0.000 2.619 263 G HA2 0.682 4.642 3.960 0.000 0.000 0.296 263 G HA3 0.682 4.642 3.960 0.000 0.000 0.296 263 G C -2.461 172.514 174.900 0.125 0.000 1.334 263 G CA -0.815 44.442 45.100 0.261 0.000 0.934 263 G HN 0.398 nan 8.290 nan 0.000 0.476 264 L N 1.691 122.926 121.223 0.020 0.000 2.555 264 L HA 0.572 4.912 4.340 0.000 0.000 0.264 264 L C 0.056 176.672 176.870 -0.422 0.000 0.972 264 L CA -0.754 53.968 54.840 -0.196 0.000 0.876 264 L CB 1.724 43.819 42.059 0.059 0.000 1.216 264 L HN 0.712 nan 8.230 nan 0.000 0.415 265 S N 3.039 118.412 115.700 -0.544 0.000 2.454 265 S HA 0.815 5.285 4.470 0.000 0.000 0.306 265 S C -0.808 173.422 174.600 -0.618 0.000 1.100 265 S CA -0.450 57.489 58.200 -0.433 0.000 1.087 265 S CB 0.946 64.015 63.200 -0.219 0.000 1.019 265 S HN 0.240 nan 8.310 nan 0.000 0.480 266 F N 1.307 121.184 119.950 -0.121 0.000 2.467 266 F HA 0.534 5.061 4.527 0.000 0.000 0.336 266 F C 0.384 176.140 175.800 -0.073 0.000 1.123 266 F CA -0.507 57.426 58.000 -0.111 0.000 0.964 266 F CB 2.506 41.454 39.000 -0.086 0.000 1.136 266 F HN 0.547 nan 8.300 nan 0.000 0.447 267 T N 4.464 119.049 114.554 0.051 0.000 2.840 267 T HA 0.517 4.867 4.350 0.000 0.000 0.287 267 T C -0.380 174.297 174.700 -0.038 0.000 0.991 267 T CA -0.587 61.518 62.100 0.008 0.000 0.964 267 T CB 1.105 69.950 68.868 -0.038 0.000 0.954 267 T HN 0.424 nan 8.240 nan 0.000 0.438 268 M N 2.820 122.388 119.600 -0.053 0.000 2.149 268 M HA 0.376 4.856 4.480 0.000 0.000 0.342 268 M C -0.356 175.810 176.300 -0.224 0.000 1.068 268 M CA -0.518 54.664 55.300 -0.196 0.000 0.991 268 M CB 1.568 33.995 32.600 -0.289 0.000 1.596 268 M HN 0.444 nan 8.290 nan 0.000 0.439 269 T N 3.807 118.212 114.554 -0.247 0.000 2.772 269 T HA 0.542 4.892 4.350 0.000 0.000 0.288 269 T C -0.487 174.068 174.700 -0.241 0.000 0.994 269 T CA -0.359 61.655 62.100 -0.143 0.000 0.951 269 T CB 0.332 69.163 68.868 -0.061 0.000 0.933 269 T HN 0.254 nan 8.240 nan 0.000 0.447 270 F N 1.620 121.503 119.950 -0.112 0.000 2.370 270 F HA 0.265 4.792 4.527 0.000 0.000 0.324 270 F C 2.410 178.160 175.800 -0.083 0.000 1.116 270 F CA -0.674 57.254 58.000 -0.121 0.000 1.123 270 F CB 0.816 39.721 39.000 -0.158 0.000 1.238 270 F HN 0.633 nan 8.300 nan 0.000 0.536 271 T N -2.201 112.421 114.554 0.113 0.000 2.915 271 T HA -0.117 4.233 4.350 0.000 0.000 0.269 271 T C 0.708 175.434 174.700 0.043 0.000 1.071 271 T CA 1.782 63.909 62.100 0.045 0.000 1.132 271 T CB -0.385 68.497 68.868 0.023 0.000 0.878 271 T HN 0.702 nan 8.240 nan 0.000 0.479 272 N N 1.351 120.085 118.700 0.057 0.000 2.936 272 N HA 0.186 4.926 4.740 0.000 0.000 0.165 272 N C -0.031 175.480 175.510 0.002 0.000 1.621 272 N CA 0.207 53.269 53.050 0.020 0.000 1.214 272 N CB 0.157 38.642 38.487 -0.003 0.000 0.959 272 N HN 0.390 nan 8.380 nan 0.000 0.573 273 S N 0.728 116.393 115.700 -0.059 0.000 2.578 273 S HA 0.679 5.149 4.470 0.000 0.000 0.283 273 S C -2.806 171.595 174.600 -0.332 0.000 1.195 273 S CA -1.091 57.024 58.200 -0.142 0.000 1.050 273 S CB 1.359 64.484 63.200 -0.125 0.000 1.012 273 S HN 0.164 nan 8.310 nan 0.000 0.511 274 P HA 0.294 nan 4.420 nan 0.000 0.268 274 P C -2.441 174.449 177.300 -0.684 0.000 1.205 274 P CA -0.790 61.540 63.100 -1.284 0.000 0.771 274 P CB -0.389 30.608 31.700 -1.172 0.000 0.858 275 P HA 0.077 nan 4.420 nan 0.000 0.276 275 P C 1.053 178.272 177.300 -0.135 0.000 1.252 275 P CA -0.258 62.700 63.100 -0.237 0.000 0.802 275 P CB 0.153 31.795 31.700 -0.097 0.000 1.035 276 T N -2.669 111.842 114.554 -0.073 0.000 2.788 276 T HA -0.030 4.321 4.350 0.000 0.000 0.268 276 T C 0.694 175.410 174.700 0.027 0.000 1.044 276 T CA 1.067 63.145 62.100 -0.036 0.000 1.139 276 T CB -0.451 68.391 68.868 -0.043 0.000 0.867 276 T HN 0.332 nan 8.240 nan 0.000 0.454 277 S N 0.877 116.607 115.700 0.051 0.000 2.568 277 S HA 0.743 5.213 4.470 0.000 0.000 0.293 277 S C -1.174 173.547 174.600 0.201 0.000 1.089 277 S CA -1.007 57.217 58.200 0.040 0.000 0.945 277 S CB 1.782 64.958 63.200 -0.040 0.000 1.077 277 S HN 0.637 nan 8.310 nan 0.000 0.485 278 F N -1.524 118.439 119.950 0.022 0.000 2.690 278 F HA 0.751 5.278 4.527 0.000 0.000 0.311 278 F C -0.474 175.387 175.800 0.101 0.000 1.111 278 F CA -0.956 57.094 58.000 0.082 0.000 1.003 278 F CB 0.638 39.727 39.000 0.148 0.000 1.283 278 F HN 0.692 nan 8.300 nan 0.000 0.442 279 G N 1.054 109.971 108.800 0.195 0.000 2.513 279 G HA2 0.603 4.563 3.960 0.000 0.000 0.317 279 G HA3 0.603 4.563 3.960 0.000 0.000 0.317 279 G C -0.973 174.067 174.900 0.234 0.000 1.277 279 G CA -0.570 44.611 45.100 0.135 0.000 0.955 279 G HN 1.024 nan 8.290 nan 0.000 0.484 280 T N -0.591 114.093 114.554 0.217 0.000 2.936 280 T HA 0.596 4.946 4.350 0.000 0.000 0.282 280 T C 0.220 175.000 174.700 0.132 0.000 1.003 280 T CA -0.623 61.590 62.100 0.189 0.000 1.005 280 T CB 1.771 70.745 68.868 0.177 0.000 1.097 280 T HN 0.586 nan 8.240 nan 0.000 0.532 281 D N 0.522 120.999 120.400 0.127 0.000 2.440 281 D HA 0.224 4.864 4.640 0.000 0.000 0.269 281 D C -0.237 176.115 176.300 0.087 0.000 1.249 281 D CA -0.839 53.215 54.000 0.090 0.000 1.055 281 D CB 0.077 40.919 40.800 0.069 0.000 1.104 281 D HN 0.449 nan 8.370 nan 0.000 0.561 282 L N 0.018 121.283 121.223 0.069 0.000 2.276 282 L HA 0.386 4.726 4.340 0.000 0.000 0.286 282 L C -0.863 176.062 176.870 0.092 0.000 1.061 282 L CA -0.496 54.390 54.840 0.077 0.000 0.807 282 L CB 1.057 43.151 42.059 0.059 0.000 1.177 282 L HN 0.266 nan 8.230 nan 0.000 0.429 283 V N 5.340 125.331 119.914 0.129 0.000 2.680 283 V HA 0.550 4.670 4.120 0.000 0.000 0.309 283 V C -0.418 175.809 176.094 0.222 0.000 1.052 283 V CA -0.615 61.784 62.300 0.166 0.000 0.908 283 V CB 2.001 33.932 31.823 0.180 0.000 1.001 283 V HN 0.896 nan 8.190 nan 0.000 0.431 284 Q N 3.791 123.719 119.800 0.214 0.000 2.359 284 Q HA 0.930 5.270 4.340 0.000 0.000 0.275 284 Q C -1.282 174.919 176.000 0.336 0.000 1.082 284 Q CA -0.748 55.161 55.803 0.177 0.000 0.849 284 Q CB 2.856 31.629 28.738 0.057 0.000 1.377 284 Q HN 0.690 nan 8.270 nan 0.000 0.452 285 F N -2.871 117.129 119.950 0.084 0.000 2.708 285 F HA 0.767 5.294 4.527 0.000 0.000 0.309 285 F C -1.083 174.750 175.800 0.055 0.000 1.120 285 F CA -0.771 57.283 58.000 0.090 0.000 0.978 285 F CB 0.956 40.036 39.000 0.133 0.000 1.283 285 F HN 0.761 nan 8.300 nan 0.000 0.439 286 G N 1.188 110.085 108.800 0.160 0.000 2.448 286 G HA2 0.687 4.647 3.960 0.000 0.000 0.324 286 G HA3 0.687 4.647 3.960 0.000 0.000 0.324 286 G C -2.186 172.825 174.900 0.185 0.000 1.203 286 G CA -0.921 44.187 45.100 0.014 0.000 0.954 286 G HN 1.245 nan 8.290 nan 0.000 0.480 287 Y N -0.463 119.894 120.300 0.095 0.000 2.705 287 Y HA 0.718 5.268 4.550 0.000 0.000 0.332 287 Y C -1.431 174.554 175.900 0.143 0.000 1.221 287 Y CA -1.922 56.246 58.100 0.113 0.000 1.059 287 Y CB 0.918 39.379 38.460 0.003 0.000 1.298 287 Y HN 0.406 nan 8.280 nan 0.000 0.459 288 L N 2.858 124.429 121.223 0.579 0.000 2.361 288 L HA 0.548 4.888 4.340 0.000 0.000 0.278 288 L C 0.864 177.971 176.870 0.394 0.000 1.113 288 L CA 0.411 55.473 54.840 0.370 0.000 0.849 288 L CB 0.478 42.692 42.059 0.258 0.000 1.155 288 L HN 0.938 nan 8.230 nan 0.000 0.452 289 G N 2.274 111.159 108.800 0.141 0.000 2.527 289 G HA2 0.333 4.293 3.960 0.000 0.000 0.248 289 G HA3 0.333 4.293 3.960 0.000 0.000 0.248 289 G C -0.355 174.598 174.900 0.088 0.000 1.231 289 G CA -0.392 44.761 45.100 0.089 0.000 0.838 289 G HN 0.573 nan 8.290 nan 0.000 0.570 290 Q N 0.911 120.751 119.800 0.066 0.000 2.327 290 Q HA 0.362 4.702 4.340 0.000 0.000 0.254 290 Q C 0.182 176.230 176.000 0.080 0.000 0.952 290 Q CA 0.282 56.123 55.803 0.064 0.000 0.884 290 Q CB 0.447 29.204 28.738 0.032 0.000 1.224 290 Q HN 0.662 nan 8.270 nan 0.000 0.422 291 D N 0.000 120.460 120.400 0.101 0.000 6.856 291 D HA 0.000 4.640 4.640 0.000 0.000 0.175 291 D CA 0.000 54.100 54.000 0.167 0.000 0.868 291 D CB 0.000 40.941 40.800 0.235 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683