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_B 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 -0.507 0.000 1.165 116 L CA 0.000 54.607 54.840 -0.389 0.000 0.813 116 L CB 0.000 41.769 42.059 -0.483 0.000 0.961 117 V N 1.609 121.283 119.914 -0.400 0.000 2.481 117 V HA 0.659 4.779 4.120 -0.000 0.000 0.286 117 V C -0.444 175.419 176.094 -0.384 0.000 1.042 117 V CA -0.342 61.757 62.300 -0.335 0.000 0.928 117 V CB 1.245 32.971 31.823 -0.162 0.000 0.986 117 V HN 0.538 nan 8.190 nan 0.000 0.462 118 Y N 4.973 125.177 120.300 -0.160 0.000 2.354 118 Y HA 0.653 5.203 4.550 -0.000 0.000 0.322 118 Y C -1.344 174.485 175.900 -0.119 0.000 1.253 118 Y CA -1.979 56.029 58.100 -0.154 0.000 1.272 118 Y CB 0.397 38.764 38.460 -0.155 0.000 1.255 118 Y HN 0.586 nan 8.280 nan 0.000 0.500 119 P HA 0.208 nan 4.420 nan 0.000 0.277 119 P C -0.986 176.262 177.300 -0.086 0.000 1.276 119 P CA -0.435 62.645 63.100 -0.033 0.000 0.788 119 P CB 0.704 32.389 31.700 -0.025 0.000 1.114 120 T N 0.741 115.175 114.554 -0.200 0.000 2.812 120 T HA 0.441 4.791 4.350 -0.000 0.000 0.282 120 T C -0.405 174.073 174.700 -0.370 0.000 0.990 120 T CA -0.319 61.609 62.100 -0.287 0.000 0.960 120 T CB 0.541 69.166 68.868 -0.405 0.000 0.948 120 T HN 0.071 nan 8.240 nan 0.000 0.438 121 L N 4.997 126.031 121.223 -0.314 0.000 2.309 121 L HA 0.818 5.158 4.340 -0.000 0.000 0.282 121 L C -0.593 176.012 176.870 -0.442 0.000 1.036 121 L CA -0.404 54.143 54.840 -0.489 0.000 0.806 121 L CB 0.863 42.651 42.059 -0.452 0.000 1.220 121 L HN 0.754 nan 8.230 nan 0.000 0.429 122 W N 1.033 121.827 121.300 -0.843 0.000 2.937 122 W HA 0.409 5.069 4.660 -0.000 0.000 0.360 122 W C 0.126 176.484 176.519 -0.267 0.000 1.215 122 W CA -0.646 56.438 57.345 -0.435 0.000 1.183 122 W CB 0.379 29.735 29.460 -0.174 0.000 1.458 122 W HN 0.445 nan 8.180 nan 0.000 0.574 123 T N -0.468 114.144 114.554 0.096 0.000 3.107 123 T HA 0.481 4.831 4.350 -0.000 0.000 0.249 123 T C 0.855 175.305 174.700 -0.416 0.000 1.096 123 T CA 0.782 62.888 62.100 0.010 0.000 1.012 123 T CB -0.684 68.262 68.868 0.130 0.000 0.977 123 T HN 2.039 nan 8.240 nan 0.000 0.527 124 G N 2.319 110.413 108.800 -1.177 0.000 2.662 124 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.686 124 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.686 124 G C -2.170 172.058 174.900 -1.119 0.000 1.271 124 G CA -0.413 43.779 45.100 -1.515 0.000 0.816 124 G HN 0.084 nan 8.290 nan 0.000 0.608 125 P HA 0.213 nan 4.420 nan 0.000 0.217 125 P C 0.838 177.998 177.300 -0.232 0.000 1.154 125 P CA 2.283 65.118 63.100 -0.443 0.000 0.841 125 P CB 0.353 31.910 31.700 -0.239 0.000 0.788 126 A N 0.542 123.232 122.820 -0.216 0.000 3.317 126 A HA 0.510 4.830 4.320 -0.000 0.000 0.307 126 A C -2.332 175.177 177.584 -0.126 0.000 1.003 126 A CA -1.021 50.940 52.037 -0.127 0.000 0.882 126 A CB -0.151 18.799 19.000 -0.084 0.000 1.136 126 A HN 0.113 nan 8.150 nan 0.000 0.488 127 P HA 0.544 nan 4.420 nan 0.000 0.276 127 P C -0.218 177.036 177.300 -0.076 0.000 1.261 127 P CA -0.083 62.948 63.100 -0.114 0.000 0.800 127 P CB 1.048 32.678 31.700 -0.116 0.000 1.066 128 E N -0.313 119.849 120.200 -0.064 0.000 2.302 128 E HA 0.546 4.896 4.350 -0.000 0.000 0.255 128 E C -0.448 176.121 176.600 -0.052 0.000 1.099 128 E CA -0.946 55.424 56.400 -0.051 0.000 0.929 128 E CB 0.473 30.148 29.700 -0.042 0.000 1.203 128 E HN 0.524 nan 8.360 nan 0.000 0.459 129 A N 2.105 124.895 122.820 -0.050 0.000 2.573 129 A HA 0.041 4.361 4.320 -0.000 0.000 0.250 129 A C 0.005 177.549 177.584 -0.067 0.000 1.049 129 A CA 0.798 52.798 52.037 -0.061 0.000 0.767 129 A CB -0.649 18.319 19.000 -0.053 0.000 0.965 129 A HN 0.615 nan 8.150 nan 0.000 0.514 130 N N 1.036 119.684 118.700 -0.087 0.000 2.193 130 N HA 0.188 4.928 4.740 -0.000 0.000 0.236 130 N C -0.870 174.565 175.510 -0.125 0.000 1.347 130 N CA 0.358 53.359 53.050 -0.081 0.000 0.812 130 N CB 0.348 38.807 38.487 -0.046 0.000 1.297 130 N HN 0.657 nan 8.380 nan 0.000 0.499 131 V N 0.952 120.743 119.914 -0.205 0.000 2.668 131 V HA 0.685 4.805 4.120 -0.000 0.000 0.304 131 V C -0.857 174.960 176.094 -0.462 0.000 1.071 131 V CA -0.256 61.853 62.300 -0.318 0.000 0.894 131 V CB 1.628 33.226 31.823 -0.375 0.000 1.008 131 V HN 0.390 nan 8.190 nan 0.000 0.425 132 T N 4.055 118.397 114.554 -0.354 0.000 2.882 132 T HA 0.718 5.068 4.350 -0.000 0.000 0.287 132 T C -0.521 173.968 174.700 -0.353 0.000 0.992 132 T CA -0.294 61.627 62.100 -0.299 0.000 1.076 132 T CB 0.976 69.775 68.868 -0.116 0.000 0.961 132 T HN 0.374 nan 8.240 nan 0.000 0.490 133 F N 0.767 120.732 119.950 0.026 0.000 2.403 133 F HA 0.484 5.011 4.527 -0.000 0.000 0.326 133 F C 1.200 177.020 175.800 0.033 0.000 1.081 133 F CA -1.118 56.906 58.000 0.040 0.000 1.041 133 F CB 0.935 39.977 39.000 0.070 0.000 1.234 133 F HN 0.597 nan 8.300 nan 0.000 0.503 134 S N 1.054 116.901 115.700 0.245 0.000 2.673 134 S HA 0.296 4.766 4.470 -0.000 0.000 0.308 134 S C 1.001 175.671 174.600 0.117 0.000 1.246 134 S CA 0.530 58.813 58.200 0.138 0.000 1.077 134 S CB -0.441 62.828 63.200 0.115 0.000 0.814 134 S HN 1.251 nan 8.310 nan 0.000 0.503 135 G N 1.599 110.448 108.800 0.081 0.000 2.143 135 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 135 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 135 G C -0.281 174.660 174.900 0.068 0.000 0.991 135 G CA 0.335 45.472 45.100 0.063 0.000 0.689 135 G HN 0.679 nan 8.290 nan 0.000 0.522 136 E N -0.619 119.631 120.200 0.083 0.000 2.191 136 E HA 0.615 4.965 4.350 -0.000 0.000 0.274 136 E C 1.069 177.696 176.600 0.045 0.000 0.948 136 E CA -0.657 55.792 56.400 0.081 0.000 0.802 136 E CB 0.903 30.685 29.700 0.136 0.000 1.137 136 E HN 0.038 nan 8.360 nan 0.000 0.397 137 N N 1.389 120.109 118.700 0.035 0.000 2.083 137 N HA -0.071 4.669 4.740 -0.000 0.000 0.190 137 N C 0.001 175.516 175.510 0.008 0.000 1.047 137 N CA 1.300 54.361 53.050 0.019 0.000 0.845 137 N CB 0.012 38.509 38.487 0.016 0.000 1.025 137 N HN 0.449 nan 8.380 nan 0.000 0.428 138 S N -0.203 115.501 115.700 0.006 0.000 2.704 138 S HA 0.616 5.086 4.470 -0.000 0.000 0.305 138 S C -2.825 171.761 174.600 -0.023 0.000 1.107 138 S CA -1.452 56.742 58.200 -0.009 0.000 0.993 138 S CB 1.798 64.995 63.200 -0.006 0.000 1.110 138 S HN 0.115 nan 8.310 nan 0.000 0.534 139 P HA 0.210 nan 4.420 nan 0.000 0.271 139 P C 0.060 177.317 177.300 -0.073 0.000 1.233 139 P CA -0.249 62.796 63.100 -0.092 0.000 0.764 139 P CB 0.975 32.618 31.700 -0.094 0.000 0.825 140 S N 1.700 117.349 115.700 -0.085 0.000 2.730 140 S HA 0.490 4.960 4.470 -0.000 0.000 0.244 140 S C 0.620 175.248 174.600 0.047 0.000 1.022 140 S CA -0.328 57.884 58.200 0.020 0.000 1.014 140 S CB 0.157 63.443 63.200 0.143 0.000 0.963 140 S HN 0.577 nan 8.310 nan 0.000 0.540 141 G N 0.760 109.499 108.800 -0.101 0.000 2.690 141 G HA2 0.678 4.638 3.960 -0.000 0.000 0.293 141 G HA3 0.678 4.638 3.960 -0.000 0.000 0.293 141 G C -1.507 173.326 174.900 -0.112 0.000 1.399 141 G CA -0.897 44.166 45.100 -0.062 0.000 0.890 141 G HN 0.303 nan 8.290 nan 0.000 0.485 142 I N 0.684 121.216 120.570 -0.063 0.000 2.378 142 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 142 I C -0.888 175.206 176.117 -0.038 0.000 0.992 142 I CA -0.801 60.463 61.300 -0.060 0.000 1.154 142 I CB 1.956 39.927 38.000 -0.049 0.000 1.315 142 I HN 0.236 nan 8.210 nan 0.000 0.448 143 L N 7.426 128.619 121.223 -0.049 0.000 2.287 143 L HA 0.474 4.814 4.340 -0.000 0.000 0.287 143 L C -0.418 176.448 176.870 -0.007 0.000 1.022 143 L CA -0.176 54.642 54.840 -0.038 0.000 0.814 143 L CB 0.898 42.912 42.059 -0.076 0.000 1.217 143 L HN 0.471 nan 8.230 nan 0.000 0.420 144 R N 5.514 126.020 120.500 0.009 0.000 2.278 144 R HA 0.509 4.849 4.340 -0.000 0.000 0.322 144 R C -1.322 175.035 176.300 0.095 0.000 1.058 144 R CA -0.753 55.368 56.100 0.035 0.000 0.991 144 R CB 0.972 31.286 30.300 0.023 0.000 1.140 144 R HN 0.440 nan 8.270 nan 0.000 0.518 145 L N 2.457 123.787 121.223 0.178 0.000 2.346 145 L HA 0.602 4.942 4.340 -0.000 0.000 0.274 145 L C -1.253 175.843 176.870 0.377 0.000 1.007 145 L CA -0.744 54.272 54.840 0.293 0.000 0.818 145 L CB 2.002 44.281 42.059 0.366 0.000 1.284 145 L HN 0.699 nan 8.230 nan 0.000 0.424 146 C N 5.774 125.269 119.300 0.325 0.000 2.871 146 C HA 0.632 5.091 4.460 -0.000 0.000 0.378 146 C C -1.512 173.557 174.990 0.132 0.000 1.052 146 C CA -0.874 58.306 59.018 0.272 0.000 1.250 146 C CB 0.507 28.414 27.740 0.278 0.000 1.689 146 C HN 0.784 nan 8.230 nan 0.000 0.506 147 L N 5.485 126.760 121.223 0.086 0.000 2.333 147 L HA 0.721 5.061 4.340 -0.000 0.000 0.280 147 L C 0.168 176.970 176.870 -0.113 0.000 1.004 147 L CA 0.064 54.891 54.840 -0.022 0.000 0.820 147 L CB 1.927 44.032 42.059 0.077 0.000 1.247 147 L HN 0.711 nan 8.230 nan 0.000 0.416 148 S N 2.067 117.669 115.700 -0.163 0.000 2.667 148 S HA 0.766 5.236 4.470 -0.000 0.000 0.292 148 S C -0.973 173.507 174.600 -0.199 0.000 1.126 148 S CA -0.829 57.271 58.200 -0.166 0.000 0.881 148 S CB 2.845 65.955 63.200 -0.150 0.000 1.132 148 S HN 0.619 nan 8.310 nan 0.000 0.492 149 R N 0.536 120.930 120.500 -0.177 0.000 2.626 149 R HA 0.654 4.994 4.340 -0.000 0.000 0.274 149 R C -1.653 174.559 176.300 -0.146 0.000 1.031 149 R CA -0.450 55.502 56.100 -0.247 0.000 0.898 149 R CB 1.572 31.601 30.300 -0.452 0.000 1.222 149 R HN 0.838 nan 8.270 nan 0.000 0.455 150 T N 0.279 114.747 114.554 -0.144 0.000 2.906 150 T HA 0.680 5.030 4.350 -0.000 0.000 0.295 150 T C 0.728 175.389 174.700 -0.066 0.000 1.061 150 T CA -0.154 61.921 62.100 -0.041 0.000 1.000 150 T CB 1.742 70.598 68.868 -0.020 0.000 1.103 150 T HN 0.946 nan 8.240 nan 0.000 0.486 151 G N 1.550 110.370 108.800 0.032 0.000 2.672 151 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.324 151 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.324 151 G C 1.093 175.961 174.900 -0.053 0.000 1.286 151 G CA 0.684 45.797 45.100 0.021 0.000 1.004 151 G HN 1.785 nan 8.290 nan 0.000 0.548 152 G N -0.812 107.959 108.800 -0.048 0.000 2.777 152 G HA2 0.400 4.360 3.960 -0.000 0.000 0.211 152 G HA3 0.400 4.360 3.960 -0.000 0.000 0.211 152 G C 0.664 175.507 174.900 -0.094 0.000 1.149 152 G CA 1.548 46.614 45.100 -0.057 0.000 0.785 152 G HN 0.959 nan 8.290 nan 0.000 0.536 153 T N 1.180 115.661 114.554 -0.122 0.000 2.767 153 T HA 0.480 4.830 4.350 -0.000 0.000 0.284 153 T C -0.221 174.329 174.700 -0.250 0.000 0.973 153 T CA -0.386 61.630 62.100 -0.140 0.000 0.996 153 T CB 2.443 71.254 68.868 -0.095 0.000 0.927 153 T HN -0.116 nan 8.240 nan 0.000 0.456 154 V N 4.708 124.401 119.914 -0.369 0.000 2.546 154 V HA 0.401 4.521 4.120 -0.000 0.000 0.284 154 V C -0.109 175.671 176.094 -0.523 0.000 1.050 154 V CA -0.650 61.340 62.300 -0.516 0.000 0.981 154 V CB 0.862 32.185 31.823 -0.833 0.000 0.990 154 V HN 0.706 nan 8.190 nan 0.000 0.474 155 I N 3.710 124.036 120.570 -0.407 0.000 2.406 155 I HA 0.633 4.803 4.170 -0.000 0.000 0.290 155 I C 0.689 176.524 176.117 -0.471 0.000 0.999 155 I CA 0.186 61.255 61.300 -0.384 0.000 1.124 155 I CB 1.666 39.523 38.000 -0.238 0.000 1.289 155 I HN 0.678 nan 8.210 nan 0.000 0.441 156 G N 3.307 111.617 108.800 -0.817 0.000 2.388 156 G HA2 0.691 4.651 3.960 -0.000 0.000 0.330 156 G HA3 0.691 4.651 3.960 -0.000 0.000 0.330 156 G C -0.639 173.893 174.900 -0.613 0.000 1.142 156 G CA -0.452 44.023 45.100 -1.042 0.000 0.908 156 G HN 0.546 nan 8.290 nan 0.000 0.473 157 T N -0.779 113.675 114.554 -0.166 0.000 2.841 157 T HA 0.672 5.022 4.350 -0.000 0.000 0.283 157 T C -0.966 173.848 174.700 0.189 0.000 1.000 157 T CA -0.827 61.299 62.100 0.043 0.000 0.977 157 T CB 1.972 70.866 68.868 0.042 0.000 0.979 157 T HN 0.623 nan 8.240 nan 0.000 0.446 158 L N 1.947 123.307 121.223 0.228 0.000 2.455 158 L HA 0.859 5.199 4.340 -0.000 0.000 0.264 158 L C -0.916 176.028 176.870 0.124 0.000 0.968 158 L CA -0.158 54.801 54.840 0.198 0.000 0.827 158 L CB 2.247 44.466 42.059 0.267 0.000 1.317 158 L HN 1.144 nan 8.230 nan 0.000 0.407 159 S N 3.510 119.257 115.700 0.077 0.000 2.533 159 S HA 0.908 5.378 4.470 -0.000 0.000 0.271 159 S C -1.708 172.926 174.600 0.058 0.000 1.143 159 S CA -0.576 57.668 58.200 0.075 0.000 0.891 159 S CB 1.714 64.957 63.200 0.072 0.000 1.105 159 S HN 0.578 nan 8.310 nan 0.000 0.468 160 V N 3.457 123.432 119.914 0.101 0.000 2.735 160 V HA 0.769 4.889 4.120 -0.000 0.000 0.310 160 V C -0.767 175.419 176.094 0.153 0.000 1.061 160 V CA -0.525 61.858 62.300 0.137 0.000 0.913 160 V CB 1.780 33.742 31.823 0.231 0.000 1.005 160 V HN 1.058 nan 8.190 nan 0.000 0.428 161 Q N 2.770 122.586 119.800 0.027 0.000 2.345 161 Q HA 0.851 5.191 4.340 -0.000 0.000 0.275 161 Q C -0.752 175.043 176.000 -0.341 0.000 1.063 161 Q CA -0.628 55.047 55.803 -0.214 0.000 0.819 161 Q CB 2.748 31.413 28.738 -0.123 0.000 1.356 161 Q HN 0.904 nan 8.270 nan 0.000 0.418 162 G N 0.570 108.836 108.800 -0.890 0.000 2.721 162 G HA2 0.679 4.638 3.960 -0.000 0.000 0.296 162 G HA3 0.679 4.638 3.960 -0.000 0.000 0.296 162 G C -1.520 173.105 174.900 -0.459 0.000 1.383 162 G CA -0.539 44.311 45.100 -0.417 0.000 0.788 162 G HN 0.942 nan 8.290 nan 0.000 0.500 163 S N -0.304 115.338 115.700 -0.096 0.000 2.668 163 S HA 0.552 5.022 4.470 -0.000 0.000 0.277 163 S C -0.667 173.967 174.600 0.057 0.000 1.170 163 S CA -0.741 57.434 58.200 -0.041 0.000 0.994 163 S CB 1.203 64.378 63.200 -0.041 0.000 1.051 163 S HN 0.685 nan 8.310 nan 0.000 0.484 164 L N 3.159 124.408 121.223 0.043 0.000 2.410 164 L HA 0.282 4.622 4.340 -0.000 0.000 0.273 164 L C 1.975 178.865 176.870 0.032 0.000 1.144 164 L CA -0.458 54.410 54.840 0.045 0.000 0.863 164 L CB 0.362 42.411 42.059 -0.016 0.000 1.140 164 L HN 1.017 nan 8.230 nan 0.000 0.463 165 T N -1.474 113.110 114.554 0.049 0.000 2.995 165 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 165 T C 0.675 175.383 174.700 0.014 0.000 1.091 165 T CA 0.301 62.417 62.100 0.028 0.000 1.128 165 T CB -0.360 68.528 68.868 0.034 0.000 0.891 165 T HN 0.712 nan 8.240 nan 0.000 0.492 166 N N 1.330 120.038 118.700 0.014 0.000 2.272 166 N HA 0.372 5.112 4.740 -0.000 0.000 0.305 166 N C -3.383 172.116 175.510 -0.018 0.000 1.103 166 N CA -2.642 50.408 53.050 0.000 0.000 0.791 166 N CB 1.490 39.982 38.487 0.008 0.000 1.356 166 N HN -0.027 nan 8.380 nan 0.000 0.486 167 P HA 0.079 nan 4.420 nan 0.000 0.260 167 P C -0.306 176.968 177.300 -0.045 0.000 1.651 167 P CA -0.216 62.856 63.100 -0.046 0.000 1.139 167 P CB -0.599 31.075 31.700 -0.043 0.000 1.756 168 S N 1.569 117.238 115.700 -0.051 0.000 2.481 168 S HA 0.073 4.543 4.470 -0.000 0.000 0.282 168 S C 0.466 175.039 174.600 -0.044 0.000 1.243 168 S CA -0.240 57.937 58.200 -0.038 0.000 1.078 168 S CB -0.493 62.687 63.200 -0.034 0.000 0.916 168 S HN 0.277 nan 8.310 nan 0.000 0.495 169 T N 4.496 119.032 114.554 -0.029 0.000 3.462 169 T HA 0.497 4.847 4.350 -0.000 0.000 0.257 169 T C 0.500 175.189 174.700 -0.019 0.000 1.015 169 T CA 0.330 62.414 62.100 -0.026 0.000 1.135 169 T CB -0.831 68.026 68.868 -0.018 0.000 1.061 169 T HN 1.066 nan 8.240 nan 0.000 0.772 170 G N 2.428 111.214 108.800 -0.024 0.000 2.405 170 G HA2 0.309 4.269 3.960 -0.000 0.000 0.312 170 G HA3 0.309 4.269 3.960 -0.000 0.000 0.312 170 G C 0.369 175.267 174.900 -0.004 0.000 1.579 170 G CA -0.740 44.355 45.100 -0.009 0.000 0.933 170 G HN 0.258 nan 8.290 nan 0.000 0.628 171 Q N 0.612 120.421 119.800 0.015 0.000 2.369 171 Q HA -0.000 4.339 4.340 -0.000 0.000 0.206 171 Q C 0.832 176.905 176.000 0.122 0.000 0.963 171 Q CA 1.310 57.145 55.803 0.053 0.000 0.894 171 Q CB 0.029 28.791 28.738 0.041 0.000 0.965 171 Q HN 0.792 nan 8.270 nan 0.000 0.475 172 T N 0.250 114.847 114.554 0.072 0.000 2.918 172 T HA 0.598 4.948 4.350 -0.000 0.000 0.286 172 T C -0.932 173.804 174.700 0.060 0.000 1.026 172 T CA -0.792 61.344 62.100 0.061 0.000 1.031 172 T CB 1.474 70.349 68.868 0.012 0.000 1.046 172 T HN 0.309 nan 8.240 nan 0.000 0.479 173 L N 1.444 122.697 121.223 0.050 0.000 2.513 173 L HA 0.951 5.291 4.340 -0.000 0.000 0.261 173 L C -0.517 176.386 176.870 0.055 0.000 0.945 173 L CA -0.194 54.672 54.840 0.044 0.000 0.848 173 L CB 1.653 43.719 42.059 0.012 0.000 1.334 173 L HN 0.975 nan 8.230 nan 0.000 0.407 174 G N 3.049 111.911 108.800 0.103 0.000 2.818 174 G HA2 0.794 4.754 3.960 -0.000 0.000 0.286 174 G HA3 0.794 4.754 3.960 -0.000 0.000 0.286 174 G C -1.525 173.486 174.900 0.185 0.000 1.364 174 G CA -0.618 44.554 45.100 0.122 0.000 0.938 174 G HN 1.111 nan 8.290 nan 0.000 0.490 175 M N 1.205 120.889 119.600 0.141 0.000 2.437 175 M HA 0.291 4.771 4.480 -0.000 0.000 0.203 175 M C -2.294 174.032 176.300 0.044 0.000 0.957 175 M CA -0.675 54.695 55.300 0.116 0.000 0.872 175 M CB 1.317 34.031 32.600 0.189 0.000 2.556 175 M HN 0.417 nan 8.290 nan 0.000 0.428 176 N N 3.972 122.593 118.700 -0.131 0.000 2.400 176 N HA 0.684 5.424 4.740 -0.000 0.000 0.288 176 N C -1.566 173.547 175.510 -0.662 0.000 1.024 176 N CA -0.351 52.462 53.050 -0.395 0.000 0.894 176 N CB 1.977 40.145 38.487 -0.531 0.000 1.173 176 N HN 0.559 nan 8.380 nan 0.000 0.487 177 L N 2.819 123.642 121.223 -0.668 0.000 2.317 177 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 177 L C -1.004 175.250 176.870 -1.026 0.000 1.024 177 L CA -0.574 53.769 54.840 -0.828 0.000 0.810 177 L CB 0.552 42.233 42.059 -0.630 0.000 1.240 177 L HN 0.398 nan 8.230 nan 0.000 0.427 178 Y N 3.001 122.902 120.300 -0.665 0.000 2.391 178 Y HA 0.660 5.210 4.550 -0.000 0.000 0.341 178 Y C -0.595 174.944 175.900 -0.602 0.000 0.965 178 Y CA -0.980 56.829 58.100 -0.485 0.000 1.067 178 Y CB 1.350 39.668 38.460 -0.237 0.000 1.199 178 Y HN 0.283 nan 8.280 nan 0.000 0.450 179 F N 1.887 121.949 119.950 0.186 0.000 2.538 179 F HA 0.418 4.945 4.527 -0.000 0.000 0.325 179 F C 0.299 176.219 175.800 0.199 0.000 1.066 179 F CA -1.197 56.911 58.000 0.179 0.000 0.946 179 F CB 1.202 40.336 39.000 0.222 0.000 1.199 179 F HN 0.509 nan 8.300 nan 0.000 0.473 180 D N 0.890 121.522 120.400 0.387 0.000 2.478 180 D HA 0.308 4.948 4.640 -0.000 0.000 0.274 180 D C 1.035 177.533 176.300 0.329 0.000 1.234 180 D CA -0.289 53.867 54.000 0.260 0.000 1.069 180 D CB 0.246 41.156 40.800 0.183 0.000 1.113 180 D HN 0.532 nan 8.370 nan 0.000 0.571 181 A N -0.605 122.347 122.820 0.219 0.000 2.070 181 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 181 A C 1.265 178.995 177.584 0.242 0.000 1.159 181 A CA 1.378 53.564 52.037 0.249 0.000 0.656 181 A CB -0.404 18.668 19.000 0.119 0.000 0.800 181 A HN 0.532 nan 8.150 nan 0.000 0.453 182 D N -1.849 118.658 120.400 0.180 0.000 2.369 182 D HA 0.285 4.925 4.640 -0.000 0.000 0.211 182 D C 1.207 177.576 176.300 0.114 0.000 1.077 182 D CA 0.953 55.019 54.000 0.109 0.000 0.842 182 D CB 0.413 41.271 40.800 0.098 0.000 0.947 182 D HN 0.563 nan 8.370 nan 0.000 0.509 183 G N 1.264 110.173 108.800 0.181 0.000 2.144 183 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 183 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 183 G C 0.117 175.277 174.900 0.432 0.000 0.988 183 G CA -0.534 44.659 45.100 0.155 0.000 0.659 183 G HN 0.172 nan 8.290 nan 0.000 0.522 184 N N 0.031 118.988 118.700 0.430 0.000 2.529 184 N HA 0.358 5.098 4.740 -0.000 0.000 0.278 184 N C 0.238 176.032 175.510 0.473 0.000 1.146 184 N CA -0.098 53.240 53.050 0.479 0.000 0.980 184 N CB 2.277 40.945 38.487 0.301 0.000 1.124 184 N HN 0.191 nan 8.380 nan 0.000 0.458 185 V N 3.872 123.992 119.914 0.344 0.000 2.508 185 V HA 0.173 4.293 4.120 -0.000 0.000 0.281 185 V C 0.137 176.246 176.094 0.025 0.000 1.041 185 V CA -0.342 61.953 62.300 -0.008 0.000 1.016 185 V CB 0.042 31.719 31.823 -0.245 0.000 0.984 185 V HN 0.386 nan 8.190 nan 0.000 0.478 186 L N 6.169 127.385 121.223 -0.011 0.000 2.418 186 L HA 0.302 4.642 4.340 -0.000 0.000 0.265 186 L C 1.821 178.706 176.870 0.025 0.000 1.143 186 L CA 0.226 55.087 54.840 0.035 0.000 0.809 186 L CB 1.399 43.486 42.059 0.047 0.000 1.124 186 L HN 0.890 nan 8.230 nan 0.000 0.456 187 S N 0.207 115.924 115.700 0.029 0.000 2.400 187 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 187 S C 1.293 175.911 174.600 0.029 0.000 1.025 187 S CA 1.290 59.503 58.200 0.022 0.000 0.993 187 S CB -0.336 62.875 63.200 0.019 0.000 0.808 187 S HN 0.733 nan 8.310 nan 0.000 0.478 188 E N 1.908 122.140 120.200 0.055 0.000 2.409 188 E HA 0.114 4.464 4.350 -0.000 0.000 0.198 188 E C 0.635 177.349 176.600 0.190 0.000 1.024 188 E CA 0.385 56.841 56.400 0.093 0.000 0.861 188 E CB -0.142 29.575 29.700 0.028 0.000 0.788 188 E HN 0.497 nan 8.360 nan 0.000 0.521 189 S N 0.988 116.768 115.700 0.133 0.000 2.580 189 S HA 0.033 4.503 4.470 -0.000 0.000 0.266 189 S C 0.792 175.334 174.600 -0.097 0.000 1.354 189 S CA -0.377 57.776 58.200 -0.077 0.000 1.008 189 S CB 0.505 63.557 63.200 -0.248 0.000 0.898 189 S HN 0.207 nan 8.310 nan 0.000 0.555 190 N N -0.155 118.446 118.700 -0.164 0.000 2.457 190 N HA 0.081 4.821 4.740 -0.000 0.000 0.180 190 N C -0.077 175.335 175.510 -0.164 0.000 1.050 190 N CA 0.159 53.126 53.050 -0.138 0.000 0.906 190 N CB -0.148 38.261 38.487 -0.130 0.000 0.968 190 N HN 0.375 nan 8.380 nan 0.000 0.445 191 L N 1.053 122.173 121.223 -0.172 0.000 2.326 191 L HA 0.292 4.632 4.340 -0.000 0.000 0.278 191 L C -0.419 176.397 176.870 -0.089 0.000 1.092 191 L CA -0.637 54.118 54.840 -0.141 0.000 0.810 191 L CB 0.973 42.934 42.059 -0.163 0.000 1.153 191 L HN -0.203 nan 8.230 nan 0.000 0.439 192 V N 6.973 126.854 119.914 -0.056 0.000 2.572 192 V HA 0.140 4.260 4.120 -0.000 0.000 0.291 192 V C 1.667 177.777 176.094 0.025 0.000 1.039 192 V CA -0.083 62.206 62.300 -0.020 0.000 1.055 192 V CB 0.377 32.190 31.823 -0.017 0.000 0.969 192 V HN 0.812 nan 8.190 nan 0.000 0.482 193 R N 3.809 124.331 120.500 0.037 0.000 2.096 193 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 193 R C 2.373 178.750 176.300 0.128 0.000 1.139 193 R CA 1.530 57.681 56.100 0.085 0.000 0.952 193 R CB -0.702 29.643 30.300 0.075 0.000 0.854 193 R HN 0.952 nan 8.270 nan 0.000 0.436 194 G N 0.340 109.192 108.800 0.086 0.000 2.550 194 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 1.088 176.050 174.900 0.104 0.000 1.113 194 G CA 1.097 46.246 45.100 0.082 0.000 0.748 194 G HN 0.357 nan 8.290 nan 0.000 0.585 195 S N -0.478 115.295 115.700 0.122 0.000 2.704 195 S HA 0.384 4.854 4.470 -0.000 0.000 0.241 195 S C -0.752 174.026 174.600 0.297 0.000 1.264 195 S CA -0.857 57.422 58.200 0.131 0.000 1.236 195 S CB -0.421 62.823 63.200 0.073 0.000 0.928 195 S HN 0.398 nan 8.310 nan 0.000 0.492 196 W N 0.577 121.917 121.300 0.066 0.000 3.439 196 W HA 0.497 5.157 4.660 -0.000 0.000 0.323 196 W C -0.671 175.941 176.519 0.155 0.000 1.174 196 W CA -0.622 56.801 57.345 0.130 0.000 1.224 196 W CB 1.265 30.823 29.460 0.163 0.000 1.348 196 W HN 0.361 nan 8.180 nan 0.000 0.498 197 G N 2.995 111.601 108.800 -0.324 0.000 2.427 197 G HA2 0.379 4.339 3.960 -0.000 0.000 0.306 197 G HA3 0.379 4.339 3.960 -0.000 0.000 0.306 197 G C -1.801 172.963 174.900 -0.226 0.000 1.280 197 G CA -1.138 43.846 45.100 -0.194 0.000 0.837 197 G HN 0.345 nan 8.290 nan 0.000 0.482 198 M N 1.012 120.546 119.600 -0.111 0.000 2.249 198 M HA 0.350 4.830 4.480 -0.000 0.000 0.351 198 M C 0.421 176.628 176.300 -0.154 0.000 1.180 198 M CA -0.397 54.803 55.300 -0.167 0.000 1.127 198 M CB 1.555 34.088 32.600 -0.112 0.000 1.546 198 M HN 0.455 nan 8.290 nan 0.000 0.461 199 K N 2.309 122.414 120.400 -0.493 0.000 2.383 199 K HA 0.039 4.359 4.320 -0.000 0.000 0.286 199 K C -1.229 175.199 176.600 -0.287 0.000 1.051 199 K CA 0.061 55.936 56.287 -0.686 0.000 0.974 199 K CB 0.408 32.084 32.500 -1.374 0.000 0.968 199 K HN 0.501 nan 8.250 nan 0.000 0.475 200 D N 4.258 124.609 120.400 -0.081 0.000 2.469 200 D HA 0.148 4.788 4.640 -0.000 0.000 0.251 200 D C -0.061 176.251 176.300 0.021 0.000 1.173 200 D CA -0.056 53.917 54.000 -0.045 0.000 0.882 200 D CB 0.871 41.667 40.800 -0.006 0.000 1.129 200 D HN 0.780 nan 8.370 nan 0.000 0.549 201 Q N 2.253 122.042 119.800 -0.018 0.000 1.881 201 Q HA -0.247 4.093 4.340 -0.000 0.000 0.372 201 Q C -0.488 175.609 176.000 0.161 0.000 0.737 201 Q CA 2.192 58.018 55.803 0.037 0.000 0.914 201 Q CB -1.023 27.740 28.738 0.041 0.000 2.970 201 Q HN 0.527 nan 8.270 nan 0.000 0.753 202 D N 0.055 120.575 120.400 0.200 0.000 2.463 202 D HA 0.238 4.878 4.640 -0.000 0.000 0.224 202 D C -0.326 176.119 176.300 0.241 0.000 1.174 202 D CA 0.933 55.102 54.000 0.282 0.000 0.829 202 D CB 0.109 40.990 40.800 0.136 0.000 0.993 202 D HN 0.457 nan 8.370 nan 0.000 0.497 203 T N -2.560 112.178 114.554 0.306 0.000 2.888 203 T HA 0.668 5.018 4.350 -0.000 0.000 0.288 203 T C -0.312 174.589 174.700 0.336 0.000 1.063 203 T CA -0.819 61.401 62.100 0.200 0.000 1.010 203 T CB 1.757 70.693 68.868 0.113 0.000 1.214 203 T HN -0.210 nan 8.240 nan 0.000 0.533 204 L N 1.177 122.514 121.223 0.190 0.000 2.309 204 L HA 0.628 4.968 4.340 -0.000 0.000 0.282 204 L C -0.294 176.644 176.870 0.113 0.000 1.036 204 L CA -0.755 54.208 54.840 0.205 0.000 0.806 204 L CB 1.795 43.910 42.059 0.094 0.000 1.220 204 L HN 0.549 nan 8.230 nan 0.000 0.429 205 V N 1.656 121.620 119.914 0.084 0.000 2.394 205 V HA 0.260 4.380 4.120 -0.000 0.000 0.282 205 V C 1.080 177.197 176.094 0.039 0.000 1.031 205 V CA 0.079 62.405 62.300 0.044 0.000 0.881 205 V CB 1.337 33.171 31.823 0.019 0.000 0.982 205 V HN 1.021 nan 8.190 nan 0.000 0.451 206 T N 2.651 117.233 114.554 0.047 0.000 2.852 206 T HA 0.101 4.451 4.350 -0.000 0.000 0.256 206 T C -1.131 173.610 174.700 0.069 0.000 1.038 206 T CA 0.293 62.430 62.100 0.063 0.000 1.141 206 T CB -0.694 68.212 68.868 0.063 0.000 0.869 206 T HN 0.536 nan 8.240 nan 0.000 0.439 207 P HA 0.428 nan 4.420 nan 0.000 0.273 207 P C -0.338 176.994 177.300 0.054 0.000 1.428 207 P CA -0.393 62.744 63.100 0.061 0.000 0.995 207 P CB -0.169 31.560 31.700 0.049 0.000 1.286 208 I N 2.336 122.948 120.570 0.071 0.000 2.692 208 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 208 I C 0.797 176.945 176.117 0.052 0.000 1.159 208 I CA 0.027 61.359 61.300 0.053 0.000 1.423 208 I CB 0.626 38.675 38.000 0.081 0.000 1.380 208 I HN 0.349 nan 8.210 nan 0.000 0.580 209 A N 4.993 127.835 122.820 0.036 0.000 2.374 209 A HA 0.501 4.821 4.320 -0.000 0.000 0.305 209 A C 0.097 177.712 177.584 0.052 0.000 1.053 209 A CA -0.555 51.506 52.037 0.041 0.000 0.726 209 A CB 0.845 19.865 19.000 0.035 0.000 1.229 209 A HN 0.829 nan 8.150 nan 0.000 0.431 210 N N 1.074 119.804 118.700 0.049 0.000 2.747 210 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 210 N C 1.053 176.596 175.510 0.054 0.000 1.107 210 N CA 1.313 54.401 53.050 0.063 0.000 0.707 210 N CB -1.250 37.378 38.487 0.235 0.000 1.054 210 N HN 1.124 nan 8.380 nan 0.000 0.555 211 G N 1.108 109.912 108.800 0.006 0.000 2.443 211 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 211 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 211 G C 1.497 176.331 174.900 -0.110 0.000 1.131 211 G CA 1.066 46.158 45.100 -0.013 0.000 0.775 211 G HN 0.591 nan 8.290 nan 0.000 0.547 212 Q N 0.089 119.766 119.800 -0.205 0.000 2.248 212 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 212 Q C 1.808 177.614 176.000 -0.324 0.000 0.984 212 Q CA 1.247 56.845 55.803 -0.341 0.000 0.875 212 Q CB -0.748 27.822 28.738 -0.280 0.000 0.910 212 Q HN 0.532 nan 8.270 nan 0.000 0.433 213 Y N 0.700 120.966 120.300 -0.057 0.000 2.421 213 Y HA -0.005 4.545 4.550 -0.000 0.000 0.292 213 Y C 1.831 177.639 175.900 -0.153 0.000 1.136 213 Y CA 0.693 58.762 58.100 -0.052 0.000 1.255 213 Y CB -0.030 38.500 38.460 0.116 0.000 0.991 213 Y HN 0.047 nan 8.280 nan 0.000 0.552 214 L N -0.954 120.261 121.223 -0.014 0.000 2.628 214 L HA 0.108 4.448 4.340 -0.000 0.000 0.229 214 L C 0.324 177.182 176.870 -0.019 0.000 1.137 214 L CA 0.119 54.924 54.840 -0.058 0.000 0.909 214 L CB -0.148 41.881 42.059 -0.049 0.000 1.137 214 L HN 0.026 nan 8.230 nan 0.000 0.470 215 M N 0.283 119.802 119.600 -0.136 0.000 2.368 215 M HA 0.397 4.877 4.480 -0.000 0.000 0.311 215 M C -2.364 173.975 176.300 0.064 0.000 1.168 215 M CA -2.094 53.071 55.300 -0.225 0.000 1.044 215 M CB 0.542 32.583 32.600 -0.932 0.000 1.506 215 M HN -0.300 nan 8.290 nan 0.000 0.475 216 P HA 0.074 nan 4.420 nan 0.000 0.276 216 P C -0.370 177.117 177.300 0.313 0.000 1.235 216 P CA -0.284 62.895 63.100 0.133 0.000 0.772 216 P CB 0.135 31.693 31.700 -0.237 0.000 0.871 217 N N 3.394 122.318 118.700 0.374 0.000 2.359 217 N HA -0.060 4.680 4.740 -0.000 0.000 0.261 217 N C 0.908 176.496 175.510 0.130 0.000 1.267 217 N CA 0.342 53.498 53.050 0.177 0.000 0.864 217 N CB 0.430 38.926 38.487 0.015 0.000 1.063 217 N HN 0.392 nan 8.380 nan 0.000 0.474 218 L N 2.848 124.155 121.223 0.139 0.000 2.395 218 L HA -0.088 4.252 4.340 -0.000 0.000 0.218 218 L C 1.989 178.865 176.870 0.010 0.000 1.130 218 L CA 0.795 55.693 54.840 0.097 0.000 0.826 218 L CB -0.169 41.947 42.059 0.094 0.000 0.941 218 L HN 0.578 nan 8.230 nan 0.000 0.451 219 T N -0.478 114.055 114.554 -0.035 0.000 2.894 219 T HA 0.023 4.373 4.350 -0.000 0.000 0.258 219 T C 2.022 176.636 174.700 -0.145 0.000 1.043 219 T CA 0.999 63.059 62.100 -0.066 0.000 1.141 219 T CB 0.042 68.879 68.868 -0.051 0.000 0.873 219 T HN 0.369 nan 8.240 nan 0.000 0.449 220 A N 0.782 123.418 122.820 -0.307 0.000 1.929 220 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 220 A C 0.340 177.571 177.584 -0.588 0.000 1.176 220 A CA 0.925 52.608 52.037 -0.590 0.000 0.628 220 A CB -0.395 17.962 19.000 -1.071 0.000 0.816 220 A HN 0.575 nan 8.150 nan 0.000 0.444 221 Y N 0.035 120.334 120.300 -0.002 0.000 2.658 221 Y HA 0.346 4.896 4.550 -0.000 0.000 0.362 221 Y C -2.682 173.195 175.900 -0.039 0.000 1.017 221 Y CA -4.079 53.994 58.100 -0.045 0.000 1.134 221 Y CB -0.154 38.253 38.460 -0.088 0.000 1.144 221 Y HN 0.119 nan 8.280 nan 0.000 0.655 222 P HA 0.046 nan 4.420 nan 0.000 0.268 222 P C 0.029 177.339 177.300 0.018 0.000 1.208 222 P CA -0.017 63.098 63.100 0.025 0.000 0.777 222 P CB 0.983 32.689 31.700 0.010 0.000 0.875 223 R N 2.032 122.532 120.500 0.001 0.000 2.491 223 R HA 0.216 4.556 4.340 -0.000 0.000 0.283 223 R C 0.903 177.195 176.300 -0.014 0.000 1.072 223 R CA -0.436 55.656 56.100 -0.013 0.000 1.048 223 R CB -0.211 30.067 30.300 -0.036 0.000 0.983 223 R HN 0.527 nan 8.270 nan 0.000 0.450 224 L N 1.653 122.867 121.223 -0.016 0.000 4.696 224 L HA -0.255 4.085 4.340 -0.000 0.000 0.425 224 L C -0.331 176.541 176.870 0.004 0.000 1.115 224 L CA 0.528 55.363 54.840 -0.009 0.000 0.996 224 L CB -1.193 40.857 42.059 -0.014 0.000 2.077 224 L HN 0.685 nan 8.230 nan 0.000 0.792 225 I N 0.483 121.056 120.570 0.005 0.000 2.337 225 I HA 0.076 4.246 4.170 -0.000 0.000 0.285 225 I C 1.376 177.523 176.117 0.049 0.000 1.041 225 I CA -0.026 61.290 61.300 0.026 0.000 1.199 225 I CB 1.204 39.219 38.000 0.026 0.000 1.370 225 I HN 0.166 nan 8.210 nan 0.000 0.470 226 Q N 2.319 122.171 119.800 0.087 0.000 2.398 226 Q HA -0.045 4.295 4.340 -0.000 0.000 0.204 226 Q C 1.736 177.874 176.000 0.230 0.000 0.932 226 Q CA 1.012 56.924 55.803 0.182 0.000 0.916 226 Q CB 0.153 28.978 28.738 0.145 0.000 1.024 226 Q HN 0.801 nan 8.270 nan 0.000 0.504 227 T N -1.773 112.864 114.554 0.138 0.000 3.148 227 T HA 0.160 4.510 4.350 -0.000 0.000 0.253 227 T C 0.659 175.438 174.700 0.132 0.000 1.134 227 T CA 0.033 62.200 62.100 0.111 0.000 1.051 227 T CB -0.076 68.831 68.868 0.066 0.000 0.959 227 T HN 0.023 nan 8.240 nan 0.000 0.525 228 L N 2.381 123.712 121.223 0.179 0.000 2.264 228 L HA 0.312 4.652 4.340 -0.000 0.000 0.287 228 L C 1.451 178.484 176.870 0.272 0.000 1.039 228 L CA -0.650 54.292 54.840 0.169 0.000 0.829 228 L CB 1.106 43.237 42.059 0.121 0.000 1.211 228 L HN 0.145 nan 8.230 nan 0.000 0.427 229 T N -0.725 113.967 114.554 0.229 0.000 2.737 229 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 229 T C 1.911 176.781 174.700 0.283 0.000 1.040 229 T CA 1.976 64.239 62.100 0.271 0.000 1.142 229 T CB -0.104 68.851 68.868 0.145 0.000 0.861 229 T HN 0.776 nan 8.240 nan 0.000 0.456 230 S N 1.326 117.146 115.700 0.200 0.000 2.493 230 S HA -0.056 4.414 4.470 -0.000 0.000 0.243 230 S C 1.845 176.574 174.600 0.215 0.000 0.991 230 S CA 0.884 59.198 58.200 0.190 0.000 0.957 230 S CB -0.402 62.891 63.200 0.156 0.000 0.756 230 S HN 0.382 nan 8.310 nan 0.000 0.521 231 S N 0.043 115.832 115.700 0.148 0.000 2.577 231 S HA 0.367 4.837 4.470 -0.000 0.000 0.219 231 S C -0.524 173.847 174.600 -0.382 0.000 0.962 231 S CA -0.474 57.688 58.200 -0.064 0.000 0.921 231 S CB -0.086 63.039 63.200 -0.124 0.000 0.789 231 S HN 0.581 nan 8.310 nan 0.000 0.497 232 Y N 0.279 120.548 120.300 -0.051 0.000 2.549 232 Y HA 0.626 5.176 4.550 -0.000 0.000 0.339 232 Y C -0.172 175.682 175.900 -0.078 0.000 1.053 232 Y CA -1.183 56.843 58.100 -0.122 0.000 1.105 232 Y CB 1.085 39.501 38.460 -0.073 0.000 1.258 232 Y HN -0.051 nan 8.280 nan 0.000 0.478 233 I N 2.536 123.094 120.570 -0.020 0.000 2.439 233 I HA 0.256 4.426 4.170 -0.000 0.000 0.285 233 I C -1.442 174.635 176.117 -0.067 0.000 1.021 233 I CA -0.665 60.644 61.300 0.015 0.000 1.091 233 I CB 1.001 38.978 38.000 -0.039 0.000 1.242 233 I HN 0.455 nan 8.210 nan 0.000 0.439 234 Y N 4.415 124.727 120.300 0.020 0.000 2.320 234 Y HA 0.591 5.141 4.550 -0.000 0.000 0.334 234 Y C 0.633 176.542 175.900 0.014 0.000 1.055 234 Y CA -0.123 57.977 58.100 -0.000 0.000 1.143 234 Y CB 1.849 40.302 38.460 -0.010 0.000 1.193 234 Y HN 0.464 nan 8.280 nan 0.000 0.477 235 T N 2.883 117.510 114.554 0.121 0.000 2.787 235 T HA 0.564 4.914 4.350 -0.000 0.000 0.297 235 T C -1.784 172.958 174.700 0.071 0.000 1.221 235 T CA -0.821 61.340 62.100 0.102 0.000 1.006 235 T CB 1.487 70.412 68.868 0.096 0.000 1.328 235 T HN 0.697 nan 8.240 nan 0.000 0.509 236 Q N 0.856 120.701 119.800 0.075 0.000 2.389 236 Q HA 0.830 5.170 4.340 -0.000 0.000 0.277 236 Q C -1.564 174.489 176.000 0.089 0.000 1.082 236 Q CA -1.352 54.478 55.803 0.045 0.000 0.810 236 Q CB 2.231 30.983 28.738 0.023 0.000 1.374 236 Q HN 0.748 nan 8.270 nan 0.000 0.422 237 A N 1.705 124.561 122.820 0.060 0.000 2.365 237 A HA 0.574 4.894 4.320 -0.000 0.000 0.318 237 A C -1.189 176.471 177.584 0.128 0.000 1.091 237 A CA -0.686 51.428 52.037 0.128 0.000 0.763 237 A CB 1.040 20.092 19.000 0.087 0.000 1.248 237 A HN 0.780 nan 8.150 nan 0.000 0.442 238 H N 0.927 120.022 119.070 0.041 0.000 2.511 238 H HA 0.443 4.999 4.556 -0.000 0.000 0.346 238 H C -0.692 174.680 175.328 0.073 0.000 1.128 238 H CA -0.009 56.068 56.048 0.048 0.000 1.342 238 H CB 1.176 30.965 29.762 0.044 0.000 1.470 238 H HN 0.459 nan 8.280 nan 0.000 0.546 239 L N 1.927 123.250 121.223 0.166 0.000 2.331 239 L HA 0.052 4.392 4.340 -0.000 0.000 0.275 239 L C 1.414 178.388 176.870 0.174 0.000 1.022 239 L CA -0.826 54.125 54.840 0.184 0.000 0.812 239 L CB 1.510 43.682 42.059 0.188 0.000 1.257 239 L HN 0.778 nan 8.230 nan 0.000 0.435 240 D N -0.060 120.448 120.400 0.181 0.000 2.154 240 D HA -0.236 4.404 4.640 -0.000 0.000 0.190 240 D C 0.487 176.798 176.300 0.018 0.000 1.003 240 D CA 1.780 55.842 54.000 0.104 0.000 0.849 240 D CB -0.396 40.490 40.800 0.142 0.000 0.942 240 D HN 0.462 nan 8.370 nan 0.000 0.446 241 H N 0.711 119.833 119.070 0.086 0.000 2.473 241 H HA 0.345 4.901 4.556 -0.000 0.000 0.327 241 H C 0.449 175.813 175.328 0.060 0.000 1.105 241 H CA -0.290 55.797 56.048 0.065 0.000 1.280 241 H CB 0.795 30.590 29.762 0.055 0.000 1.450 241 H HN 0.006 nan 8.280 nan 0.000 0.492 242 N N 0.826 119.605 118.700 0.131 0.000 6.461 242 N HA -0.271 4.469 4.740 -0.000 0.000 0.395 242 N C -0.432 175.126 175.510 0.080 0.000 0.932 242 N CA 0.556 53.659 53.050 0.088 0.000 1.356 242 N CB -0.329 38.208 38.487 0.085 0.000 0.799 242 N HN 0.672 nan 8.380 nan 0.000 0.402 243 N N 0.314 119.054 118.700 0.067 0.000 2.994 243 N HA 0.161 4.901 4.740 -0.000 0.000 0.306 243 N C -1.136 174.373 175.510 -0.001 0.000 1.348 243 N CA 0.152 53.243 53.050 0.069 0.000 1.109 243 N CB -0.336 38.201 38.487 0.083 0.000 1.415 243 N HN 0.305 nan 8.380 nan 0.000 0.529 244 S N 0.009 115.719 115.700 0.017 0.000 2.523 244 S HA 0.327 4.797 4.470 -0.000 0.000 0.275 244 S C 0.440 174.994 174.600 -0.077 0.000 1.281 244 S CA -0.529 57.669 58.200 -0.004 0.000 1.050 244 S CB 1.853 65.089 63.200 0.060 0.000 0.937 244 S HN -0.019 nan 8.310 nan 0.000 0.492 245 V N 3.889 123.724 119.914 -0.132 0.000 2.547 245 V HA 0.449 4.569 4.120 -0.000 0.000 0.299 245 V C -0.128 175.881 176.094 -0.142 0.000 1.040 245 V CA -0.701 61.474 62.300 -0.209 0.000 0.913 245 V CB 1.844 33.509 31.823 -0.263 0.000 0.992 245 V HN 0.649 nan 8.190 nan 0.000 0.449 246 V N 3.115 122.924 119.914 -0.175 0.000 2.435 246 V HA 0.392 4.512 4.120 -0.000 0.000 0.290 246 V C -0.337 175.628 176.094 -0.215 0.000 1.030 246 V CA -0.730 61.391 62.300 -0.298 0.000 0.881 246 V CB 1.826 33.382 31.823 -0.446 0.000 0.983 246 V HN 0.822 nan 8.190 nan 0.000 0.445 247 D N 4.353 124.629 120.400 -0.208 0.000 2.304 247 D HA 0.481 5.121 4.640 -0.000 0.000 0.250 247 D C -0.324 175.890 176.300 -0.142 0.000 1.107 247 D CA 0.245 54.176 54.000 -0.115 0.000 0.885 247 D CB 1.717 42.482 40.800 -0.058 0.000 1.192 247 D HN 0.316 nan 8.370 nan 0.000 0.436 248 I N 1.685 122.205 120.570 -0.083 0.000 2.509 248 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 248 I C 0.143 176.174 176.117 -0.143 0.000 1.020 248 I CA -0.814 60.431 61.300 -0.092 0.000 1.088 248 I CB 2.064 40.042 38.000 -0.036 0.000 1.267 248 I HN 0.009 nan 8.210 nan 0.000 0.430 249 K N 7.537 127.805 120.400 -0.220 0.000 2.502 249 K HA 0.592 4.912 4.320 -0.000 0.000 0.254 249 K C -1.490 174.910 176.600 -0.333 0.000 0.947 249 K CA -0.453 55.569 56.287 -0.441 0.000 0.834 249 K CB 1.257 33.415 32.500 -0.570 0.000 1.112 249 K HN 0.563 nan 8.250 nan 0.000 0.427 250 I N 3.092 123.435 120.570 -0.378 0.000 2.336 250 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 250 I C 0.469 176.338 176.117 -0.413 0.000 0.991 250 I CA -0.903 60.086 61.300 -0.518 0.000 1.227 250 I CB 1.880 39.482 38.000 -0.664 0.000 1.366 250 I HN 0.746 nan 8.210 nan 0.000 0.466 251 G N 7.319 115.836 108.800 -0.473 0.000 2.468 251 G HA2 0.583 4.543 3.960 -0.000 0.000 0.315 251 G HA3 0.583 4.543 3.960 -0.000 0.000 0.315 251 G C -0.555 174.010 174.900 -0.559 0.000 1.203 251 G CA -0.538 44.241 45.100 -0.535 0.000 0.962 251 G HN 0.472 nan 8.290 nan 0.000 0.476 252 L N 3.083 123.929 121.223 -0.629 0.000 2.295 252 L HA 0.166 4.506 4.340 -0.000 0.000 0.288 252 L C 0.373 177.051 176.870 -0.320 0.000 1.079 252 L CA -0.689 53.828 54.840 -0.539 0.000 0.830 252 L CB 0.463 42.038 42.059 -0.807 0.000 1.200 252 L HN 0.576 nan 8.230 nan 0.000 0.438 253 N N 0.403 118.997 118.700 -0.178 0.000 2.778 253 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 253 N C 1.221 176.682 175.510 -0.081 0.000 1.069 253 N CA 1.530 54.549 53.050 -0.051 0.000 0.831 253 N CB -1.107 37.398 38.487 0.030 0.000 1.142 253 N HN 0.843 nan 8.380 nan 0.000 0.573 254 T N -4.036 110.418 114.554 -0.167 0.000 2.901 254 T HA 0.047 4.397 4.350 -0.000 0.000 0.252 254 T C 0.330 175.006 174.700 -0.039 0.000 1.035 254 T CA 0.795 62.809 62.100 -0.144 0.000 1.142 254 T CB 0.071 68.755 68.868 -0.307 0.000 0.869 254 T HN 0.111 nan 8.240 nan 0.000 0.442 255 D N 2.201 122.585 120.400 -0.025 0.000 2.373 255 D HA 0.598 5.238 4.640 -0.000 0.000 0.227 255 D C -0.736 175.647 176.300 0.138 0.000 1.091 255 D CA -0.544 53.486 54.000 0.051 0.000 0.840 255 D CB 1.280 42.111 40.800 0.051 0.000 1.060 255 D HN 0.487 nan 8.370 nan 0.000 0.502 256 L N -0.696 120.585 121.223 0.096 0.000 2.622 256 L HA 0.624 4.964 4.340 -0.000 0.000 0.258 256 L C -0.871 175.894 176.870 -0.175 0.000 0.996 256 L CA -1.205 53.664 54.840 0.048 0.000 0.858 256 L CB 1.127 43.232 42.059 0.077 0.000 1.449 256 L HN -0.041 nan 8.230 nan 0.000 0.411 257 R N 1.148 121.377 120.500 -0.452 0.000 2.577 257 R HA 0.446 4.786 4.340 -0.000 0.000 0.269 257 R C -1.702 174.464 176.300 -0.223 0.000 1.084 257 R CA -1.723 54.144 56.100 -0.387 0.000 1.163 257 R CB 0.470 30.425 30.300 -0.576 0.000 1.100 257 R HN 0.583 nan 8.270 nan 0.000 0.547 258 P HA -0.157 nan 4.420 nan 0.000 0.216 258 P C 1.244 178.482 177.300 -0.102 0.000 1.153 258 P CA 1.576 64.611 63.100 -0.108 0.000 0.858 258 P CB 0.018 31.667 31.700 -0.085 0.000 0.789 259 T N -1.289 113.197 114.554 -0.113 0.000 2.962 259 T HA 0.118 4.468 4.350 -0.000 0.000 0.270 259 T C 0.902 175.559 174.700 -0.072 0.000 1.088 259 T CA 0.464 62.514 62.100 -0.083 0.000 1.127 259 T CB -0.702 68.120 68.868 -0.076 0.000 0.883 259 T HN 0.109 nan 8.240 nan 0.000 0.493 260 A N -0.255 122.505 122.820 -0.101 0.000 2.371 260 A HA 0.726 5.046 4.320 -0.000 0.000 0.257 260 A C 1.438 178.989 177.584 -0.055 0.000 1.089 260 A CA 0.158 52.168 52.037 -0.044 0.000 0.794 260 A CB 0.410 19.385 19.000 -0.041 0.000 1.029 260 A HN 0.426 nan 8.150 nan 0.000 0.488 261 A N 1.089 123.883 122.820 -0.043 0.000 1.942 261 A HA 0.508 4.828 4.320 -0.000 0.000 0.209 261 A C 0.340 177.624 177.584 -0.499 0.000 1.214 261 A CA 0.743 52.615 52.037 -0.275 0.000 0.686 261 A CB -0.065 18.766 19.000 -0.282 0.000 0.871 261 A HN 0.770 nan 8.150 nan 0.000 0.460 262 Y N -1.927 118.472 120.300 0.166 0.000 2.662 262 Y HA 0.661 5.211 4.550 -0.000 0.000 0.335 262 Y C 0.572 176.620 175.900 0.246 0.000 1.066 262 Y CA -0.640 57.578 58.100 0.196 0.000 1.116 262 Y CB 1.396 39.993 38.460 0.229 0.000 1.308 262 Y HN 0.274 nan 8.280 nan 0.000 0.502 263 G N 0.142 109.167 108.800 0.374 0.000 2.660 263 G HA2 0.621 4.581 3.960 -0.000 0.000 0.290 263 G HA3 0.621 4.581 3.960 -0.000 0.000 0.290 263 G C -2.629 172.312 174.900 0.067 0.000 1.432 263 G CA -0.725 44.486 45.100 0.186 0.000 0.807 263 G HN 0.375 nan 8.290 nan 0.000 0.485 264 L N 1.317 122.477 121.223 -0.105 0.000 2.727 264 L HA 0.480 4.820 4.340 -0.000 0.000 0.255 264 L C -0.131 176.466 176.870 -0.455 0.000 0.983 264 L CA -0.675 54.014 54.840 -0.252 0.000 0.945 264 L CB 1.436 43.510 42.059 0.025 0.000 1.242 264 L HN 0.637 nan 8.230 nan 0.000 0.449 265 S N 3.143 118.521 115.700 -0.536 0.000 2.508 265 S HA 0.796 5.266 4.470 -0.000 0.000 0.284 265 S C -0.613 173.588 174.600 -0.666 0.000 1.192 265 S CA -0.430 57.517 58.200 -0.422 0.000 1.070 265 S CB 1.072 64.135 63.200 -0.229 0.000 1.004 265 S HN 0.262 nan 8.310 nan 0.000 0.493 266 F N 0.831 120.705 119.950 -0.128 0.000 2.477 266 F HA 0.466 4.993 4.527 -0.000 0.000 0.335 266 F C 0.416 176.164 175.800 -0.087 0.000 1.130 266 F CA -0.509 57.420 58.000 -0.119 0.000 0.948 266 F CB 2.174 41.120 39.000 -0.089 0.000 1.154 266 F HN 0.417 nan 8.300 nan 0.000 0.439 267 T N 4.786 119.357 114.554 0.029 0.000 2.809 267 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 267 T C -0.348 174.311 174.700 -0.068 0.000 0.992 267 T CA -0.561 61.528 62.100 -0.018 0.000 0.957 267 T CB 1.039 69.870 68.868 -0.062 0.000 0.942 267 T HN 0.421 nan 8.240 nan 0.000 0.439 268 M N 2.893 122.434 119.600 -0.099 0.000 2.167 268 M HA 0.374 4.854 4.480 -0.000 0.000 0.333 268 M C -0.237 175.875 176.300 -0.314 0.000 1.030 268 M CA -0.531 54.614 55.300 -0.258 0.000 0.963 268 M CB 1.634 34.015 32.600 -0.364 0.000 1.589 268 M HN 0.448 nan 8.290 nan 0.000 0.431 269 T N 3.166 117.528 114.554 -0.319 0.000 2.859 269 T HA 0.639 4.988 4.350 -0.000 0.000 0.281 269 T C -0.728 173.743 174.700 -0.381 0.000 1.005 269 T CA -0.281 61.684 62.100 -0.225 0.000 1.025 269 T CB 0.775 69.582 68.868 -0.102 0.000 0.977 269 T HN 0.248 nan 8.240 nan 0.000 0.458 270 F N 1.094 120.979 119.950 -0.109 0.000 2.483 270 F HA 0.312 4.839 4.527 -0.000 0.000 0.329 270 F C 2.241 177.993 175.800 -0.081 0.000 1.064 270 F CA -0.837 57.093 58.000 -0.116 0.000 0.986 270 F CB 1.261 40.173 39.000 -0.146 0.000 1.218 270 F HN 0.708 nan 8.300 nan 0.000 0.484 271 T N -1.692 112.938 114.554 0.126 0.000 2.737 271 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 271 T C 0.699 175.429 174.700 0.049 0.000 1.040 271 T CA 2.141 64.273 62.100 0.053 0.000 1.142 271 T CB -0.434 68.454 68.868 0.035 0.000 0.861 271 T HN 0.701 nan 8.240 nan 0.000 0.456 272 N N 1.252 119.990 118.700 0.063 0.000 2.517 272 N HA 0.209 4.948 4.740 -0.000 0.000 0.121 272 N C -0.418 175.096 175.510 0.008 0.000 1.776 272 N CA 0.100 53.164 53.050 0.023 0.000 1.255 272 N CB 0.165 38.651 38.487 -0.002 0.000 0.954 272 N HN 0.423 nan 8.380 nan 0.000 0.414 273 S N 0.480 116.147 115.700 -0.055 0.000 2.489 273 S HA 0.680 5.150 4.470 -0.000 0.000 0.291 273 S C -2.808 171.618 174.600 -0.290 0.000 1.151 273 S CA -1.128 57.000 58.200 -0.120 0.000 1.082 273 S CB 1.336 64.476 63.200 -0.101 0.000 1.019 273 S HN 0.229 nan 8.310 nan 0.000 0.492 274 P HA 0.261 nan 4.420 nan 0.000 0.265 274 P C -2.421 174.491 177.300 -0.647 0.000 1.187 274 P CA -0.701 61.711 63.100 -1.145 0.000 0.766 274 P CB -0.611 30.473 31.700 -1.028 0.000 0.820 275 P HA 0.068 nan 4.420 nan 0.000 0.276 275 P C 1.118 178.330 177.300 -0.147 0.000 1.252 275 P CA -0.258 62.688 63.100 -0.255 0.000 0.802 275 P CB 0.122 31.740 31.700 -0.136 0.000 1.035 276 T N -2.803 111.699 114.554 -0.086 0.000 2.759 276 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 276 T C 0.834 175.537 174.700 0.005 0.000 1.042 276 T CA 1.172 63.245 62.100 -0.046 0.000 1.140 276 T CB -0.344 68.496 68.868 -0.047 0.000 0.864 276 T HN 0.377 nan 8.240 nan 0.000 0.455 277 S N 0.241 115.958 115.700 0.028 0.000 2.541 277 S HA 0.672 5.142 4.470 -0.000 0.000 0.280 277 S C -1.631 173.059 174.600 0.150 0.000 1.112 277 S CA -1.170 57.046 58.200 0.027 0.000 0.925 277 S CB 1.138 64.322 63.200 -0.026 0.000 1.067 277 S HN 0.581 nan 8.310 nan 0.000 0.479 278 F N 0.334 120.301 119.950 0.027 0.000 2.678 278 F HA 0.843 5.370 4.527 -0.000 0.000 0.308 278 F C -0.434 175.428 175.800 0.104 0.000 1.118 278 F CA -0.719 57.330 58.000 0.082 0.000 0.959 278 F CB 0.878 39.949 39.000 0.118 0.000 1.305 278 F HN 0.727 nan 8.300 nan 0.000 0.443 279 G N 0.548 109.492 108.800 0.241 0.000 2.638 279 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 -1.279 173.781 174.900 0.266 0.000 1.365 279 G CA -0.498 44.699 45.100 0.162 0.000 0.987 279 G HN 1.058 nan 8.290 nan 0.000 0.495 280 T N -0.998 113.703 114.554 0.245 0.000 2.937 280 T HA 0.669 5.019 4.350 -0.000 0.000 0.283 280 T C 0.102 174.886 174.700 0.141 0.000 1.012 280 T CA -0.549 61.673 62.100 0.204 0.000 0.997 280 T CB 1.907 70.890 68.868 0.192 0.000 1.136 280 T HN 0.599 nan 8.240 nan 0.000 0.551 281 D N 0.310 120.789 120.400 0.132 0.000 2.440 281 D HA 0.255 4.895 4.640 -0.000 0.000 0.269 281 D C -0.300 176.056 176.300 0.092 0.000 1.249 281 D CA -0.841 53.217 54.000 0.097 0.000 1.055 281 D CB 0.053 40.902 40.800 0.083 0.000 1.104 281 D HN 0.450 nan 8.370 nan 0.000 0.561 282 L N 0.109 121.376 121.223 0.075 0.000 2.265 282 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 282 L C -0.931 175.997 176.870 0.096 0.000 1.058 282 L CA -0.479 54.409 54.840 0.081 0.000 0.809 282 L CB 0.965 43.061 42.059 0.062 0.000 1.179 282 L HN 0.251 nan 8.230 nan 0.000 0.429 283 V N 5.570 125.563 119.914 0.132 0.000 2.540 283 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 283 V C -0.270 175.963 176.094 0.231 0.000 1.035 283 V CA -0.674 61.727 62.300 0.168 0.000 0.873 283 V CB 1.699 33.629 31.823 0.179 0.000 0.992 283 V HN 0.851 nan 8.190 nan 0.000 0.428 284 Q N 4.379 124.309 119.800 0.217 0.000 2.297 284 Q HA 0.834 5.174 4.340 -0.000 0.000 0.269 284 Q C -1.626 174.586 176.000 0.352 0.000 1.051 284 Q CA -0.562 55.356 55.803 0.193 0.000 0.869 284 Q CB 2.838 31.618 28.738 0.069 0.000 1.346 284 Q HN 0.701 nan 8.270 nan 0.000 0.457 285 F N -2.319 117.683 119.950 0.086 0.000 2.693 285 F HA 0.806 5.333 4.527 -0.000 0.000 0.309 285 F C -1.095 174.736 175.800 0.052 0.000 1.129 285 F CA -0.714 57.341 58.000 0.091 0.000 0.948 285 F CB 1.106 40.188 39.000 0.136 0.000 1.315 285 F HN 0.687 nan 8.300 nan 0.000 0.447 286 G N 0.620 109.511 108.800 0.152 0.000 2.524 286 G HA2 0.692 4.652 3.960 -0.000 0.000 0.310 286 G HA3 0.692 4.652 3.960 -0.000 0.000 0.310 286 G C -2.293 172.711 174.900 0.174 0.000 1.279 286 G CA -0.918 44.183 45.100 0.001 0.000 0.974 286 G HN 1.265 nan 8.290 nan 0.000 0.484 287 Y N -0.489 119.857 120.300 0.077 0.000 2.689 287 Y HA 0.720 5.270 4.550 -0.000 0.000 0.333 287 Y C -1.516 174.475 175.900 0.152 0.000 1.208 287 Y CA -1.879 56.287 58.100 0.109 0.000 1.055 287 Y CB 0.803 39.258 38.460 -0.008 0.000 1.304 287 Y HN 0.444 nan 8.280 nan 0.000 0.455 288 L N 2.689 124.287 121.223 0.626 0.000 2.367 288 L HA 0.591 4.931 4.340 -0.000 0.000 0.275 288 L C 0.835 177.957 176.870 0.420 0.000 1.129 288 L CA 0.525 55.599 54.840 0.390 0.000 0.839 288 L CB 0.683 42.890 42.059 0.246 0.000 1.133 288 L HN 0.949 nan 8.230 nan 0.000 0.453 289 G N 1.901 110.797 108.800 0.160 0.000 2.476 289 G HA2 0.419 4.379 3.960 -0.000 0.000 0.286 289 G HA3 0.419 4.379 3.960 -0.000 0.000 0.286 289 G C -0.625 174.345 174.900 0.117 0.000 1.177 289 G CA -0.400 44.770 45.100 0.117 0.000 0.870 289 G HN 0.536 nan 8.290 nan 0.000 0.528 290 Q N 0.879 120.742 119.800 0.105 0.000 2.288 290 Q HA 0.393 4.733 4.340 -0.000 0.000 0.254 290 Q C 0.016 176.105 176.000 0.148 0.000 0.932 290 Q CA 0.240 56.105 55.803 0.103 0.000 0.902 290 Q CB 0.423 29.195 28.738 0.056 0.000 1.203 290 Q HN 0.641 nan 8.270 nan 0.000 0.415 291 D N 0.000 120.492 120.400 0.153 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 54.134 54.000 0.223 0.000 0.868 291 D CB 0.000 41.013 40.800 0.355 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683