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_A 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 0.000 176.589 176.870 -0.469 0.000 1.165 116 L CA 0.000 54.620 54.840 -0.367 0.000 0.813 116 L CB 0.000 41.793 42.059 -0.443 0.000 0.961 117 V N 5.795 125.439 119.914 -0.449 0.000 2.487 117 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 117 V C -0.875 174.969 176.094 -0.417 0.000 1.028 117 V CA -0.282 61.794 62.300 -0.372 0.000 0.860 117 V CB 1.627 33.337 31.823 -0.189 0.000 0.991 117 V HN 0.614 nan 8.190 nan 0.000 0.427 118 Y N 7.521 127.724 120.300 -0.162 0.000 2.307 118 Y HA 0.554 5.104 4.550 -0.000 0.000 0.324 118 Y C -1.383 174.443 175.900 -0.122 0.000 1.238 118 Y CA -1.734 56.272 58.100 -0.157 0.000 1.280 118 Y CB 0.419 38.788 38.460 -0.152 0.000 1.248 118 Y HN 0.536 nan 8.280 nan 0.000 0.508 119 P HA 0.234 nan 4.420 nan 0.000 0.276 119 P C -0.997 176.254 177.300 -0.081 0.000 1.261 119 P CA -0.524 62.557 63.100 -0.032 0.000 0.800 119 P CB 1.011 32.700 31.700 -0.017 0.000 1.066 120 T N 0.973 115.409 114.554 -0.197 0.000 2.792 120 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 120 T C -0.098 174.375 174.700 -0.378 0.000 0.990 120 T CA -0.422 61.506 62.100 -0.286 0.000 0.960 120 T CB 0.393 69.019 68.868 -0.404 0.000 0.939 120 T HN 0.177 nan 8.240 nan 0.000 0.439 121 L N 4.500 125.535 121.223 -0.314 0.000 2.325 121 L HA 0.836 5.176 4.340 -0.000 0.000 0.278 121 L C -0.715 175.951 176.870 -0.339 0.000 1.023 121 L CA -0.896 53.659 54.840 -0.474 0.000 0.811 121 L CB 1.376 43.122 42.059 -0.521 0.000 1.249 121 L HN 0.726 nan 8.230 nan 0.000 0.431 122 W N 0.749 121.596 121.300 -0.754 0.000 2.982 122 W HA 0.278 4.938 4.660 0.000 0.000 0.344 122 W C -0.039 176.420 176.519 -0.100 0.000 1.215 122 W CA -0.861 56.330 57.345 -0.258 0.000 1.182 122 W CB 0.342 29.745 29.460 -0.095 0.000 1.437 122 W HN 0.451 nan 8.180 nan 0.000 0.570 123 T N -0.255 114.412 114.554 0.189 0.000 3.129 123 T HA 0.479 4.829 4.350 -0.000 0.000 0.251 123 T C 0.883 175.337 174.700 -0.410 0.000 1.117 123 T CA 0.869 62.990 62.100 0.035 0.000 1.034 123 T CB -0.718 68.221 68.868 0.119 0.000 0.968 123 T HN 2.081 nan 8.240 nan 0.000 0.526 124 G N 2.322 110.416 108.800 -1.176 0.000 2.663 124 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.686 124 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.686 124 G C -2.200 171.998 174.900 -1.171 0.000 1.288 124 G CA -0.395 43.731 45.100 -1.624 0.000 0.836 124 G HN 0.104 nan 8.290 nan 0.000 0.584 125 P HA 0.251 nan 4.420 nan 0.000 0.219 125 P C 0.781 177.954 177.300 -0.211 0.000 1.154 125 P CA 2.160 65.012 63.100 -0.412 0.000 0.826 125 P CB 0.410 31.984 31.700 -0.210 0.000 0.795 126 A N 0.767 123.462 122.820 -0.208 0.000 3.317 126 A HA 0.488 4.808 4.320 -0.000 0.000 0.307 126 A C -2.313 175.197 177.584 -0.124 0.000 1.003 126 A CA -1.062 50.901 52.037 -0.122 0.000 0.882 126 A CB -0.224 18.728 19.000 -0.080 0.000 1.136 126 A HN 0.089 nan 8.150 nan 0.000 0.488 127 P HA 0.299 nan 4.420 nan 0.000 0.272 127 P C -0.091 177.162 177.300 -0.079 0.000 1.240 127 P CA 0.043 63.075 63.100 -0.114 0.000 0.791 127 P CB 1.033 32.668 31.700 -0.109 0.000 0.978 128 E N -0.102 120.058 120.200 -0.068 0.000 3.099 128 E HA 0.452 4.802 4.350 -0.000 0.000 0.259 128 E C -0.009 176.553 176.600 -0.062 0.000 1.274 128 E CA -1.023 55.343 56.400 -0.057 0.000 1.111 128 E CB 0.304 29.976 29.700 -0.048 0.000 1.327 128 E HN 0.535 nan 8.360 nan 0.000 0.652 129 A N 2.173 124.956 122.820 -0.062 0.000 2.561 129 A HA -0.039 4.281 4.320 -0.000 0.000 0.251 129 A C 0.309 177.843 177.584 -0.084 0.000 1.062 129 A CA 0.274 52.264 52.037 -0.078 0.000 0.761 129 A CB -0.517 18.442 19.000 -0.070 0.000 0.986 129 A HN 0.643 nan 8.150 nan 0.000 0.510 130 N N 0.633 119.268 118.700 -0.108 0.000 2.142 130 N HA 0.142 4.882 4.740 -0.000 0.000 0.233 130 N C -0.677 174.748 175.510 -0.142 0.000 1.335 130 N CA 0.605 53.597 53.050 -0.098 0.000 0.837 130 N CB -0.247 38.203 38.487 -0.061 0.000 1.238 130 N HN 0.829 nan 8.380 nan 0.000 0.501 131 V N -2.107 117.668 119.914 -0.232 0.000 2.789 131 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 131 V C -0.676 175.158 176.094 -0.432 0.000 1.073 131 V CA -0.503 61.600 62.300 -0.327 0.000 0.921 131 V CB 1.471 33.041 31.823 -0.421 0.000 1.009 131 V HN 0.056 nan 8.190 nan 0.000 0.426 132 T N 4.732 119.092 114.554 -0.323 0.000 2.758 132 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 132 T C -0.432 174.136 174.700 -0.221 0.000 0.981 132 T CA 0.068 62.021 62.100 -0.246 0.000 0.965 132 T CB 0.556 69.364 68.868 -0.101 0.000 0.927 132 T HN 0.515 nan 8.240 nan 0.000 0.448 133 F N 1.433 121.389 119.950 0.010 0.000 2.382 133 F HA 0.331 4.858 4.527 -0.000 0.000 0.331 133 F C 1.550 177.361 175.800 0.018 0.000 1.121 133 F CA -0.714 57.300 58.000 0.023 0.000 1.183 133 F CB 0.719 39.745 39.000 0.045 0.000 1.207 133 F HN 0.440 nan 8.300 nan 0.000 0.555 134 S N 1.546 117.390 115.700 0.240 0.000 2.626 134 S HA 0.269 4.739 4.470 -0.000 0.000 0.303 134 S C 0.966 175.629 174.600 0.105 0.000 1.256 134 S CA 0.686 58.964 58.200 0.130 0.000 1.069 134 S CB -0.378 62.884 63.200 0.102 0.000 0.807 134 S HN 1.174 nan 8.310 nan 0.000 0.500 135 G N 2.943 111.786 108.800 0.072 0.000 2.159 135 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.256 135 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.256 135 G C -0.183 174.750 174.900 0.055 0.000 0.977 135 G CA 0.453 45.585 45.100 0.052 0.000 0.652 135 G HN 0.784 nan 8.290 nan 0.000 0.531 136 E N -0.412 119.830 120.200 0.071 0.000 2.202 136 E HA 0.623 4.973 4.350 -0.000 0.000 0.272 136 E C 1.056 177.678 176.600 0.037 0.000 0.951 136 E CA -0.708 55.733 56.400 0.068 0.000 0.813 136 E CB 0.852 30.622 29.700 0.118 0.000 1.151 136 E HN 0.007 nan 8.360 nan 0.000 0.398 137 N N 1.037 119.753 118.700 0.027 0.000 2.251 137 N HA 0.027 4.767 4.740 -0.000 0.000 0.181 137 N C -0.446 175.066 175.510 0.003 0.000 1.019 137 N CA 0.636 53.694 53.050 0.013 0.000 0.862 137 N CB 0.347 38.841 38.487 0.012 0.000 0.992 137 N HN 0.318 nan 8.380 nan 0.000 0.429 138 S N 0.506 116.206 115.700 0.001 0.000 2.638 138 S HA 0.545 5.015 4.470 -0.000 0.000 0.302 138 S C -2.769 171.811 174.600 -0.033 0.000 1.096 138 S CA -1.133 57.058 58.200 -0.014 0.000 0.953 138 S CB 2.235 65.428 63.200 -0.011 0.000 1.107 138 S HN 0.135 nan 8.310 nan 0.000 0.503 139 P HA 0.179 nan 4.420 nan 0.000 0.271 139 P C -0.143 177.104 177.300 -0.090 0.000 1.226 139 P CA -0.104 62.931 63.100 -0.107 0.000 0.765 139 P CB 0.606 32.242 31.700 -0.105 0.000 0.835 140 S N 1.486 117.119 115.700 -0.112 0.000 2.819 140 S HA 0.458 4.928 4.470 -0.000 0.000 0.249 140 S C 0.581 175.164 174.600 -0.028 0.000 1.030 140 S CA -0.418 57.767 58.200 -0.025 0.000 1.052 140 S CB 0.190 63.441 63.200 0.085 0.000 1.017 140 S HN 0.561 nan 8.310 nan 0.000 0.576 141 G N 0.986 109.655 108.800 -0.219 0.000 2.620 141 G HA2 0.701 4.661 3.960 -0.000 0.000 0.301 141 G HA3 0.701 4.661 3.960 -0.000 0.000 0.301 141 G C -1.293 173.490 174.900 -0.196 0.000 1.347 141 G CA -0.871 44.100 45.100 -0.215 0.000 0.971 141 G HN 0.332 nan 8.290 nan 0.000 0.488 142 I N 1.362 121.866 120.570 -0.110 0.000 2.362 142 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 142 I C -0.840 175.239 176.117 -0.063 0.000 0.994 142 I CA -0.759 60.488 61.300 -0.089 0.000 1.158 142 I CB 1.913 39.873 38.000 -0.067 0.000 1.315 142 I HN 0.216 nan 8.210 nan 0.000 0.451 143 L N 7.639 128.817 121.223 -0.075 0.000 2.287 143 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 143 L C -0.374 176.484 176.870 -0.020 0.000 1.022 143 L CA -0.155 54.646 54.840 -0.064 0.000 0.814 143 L CB 0.806 42.795 42.059 -0.117 0.000 1.217 143 L HN 0.472 nan 8.230 nan 0.000 0.420 144 R N 5.537 126.041 120.500 0.007 0.000 2.278 144 R HA 0.530 4.870 4.340 -0.000 0.000 0.322 144 R C -1.333 175.032 176.300 0.109 0.000 1.058 144 R CA -0.762 55.365 56.100 0.045 0.000 0.991 144 R CB 1.045 31.368 30.300 0.038 0.000 1.140 144 R HN 0.449 nan 8.270 nan 0.000 0.518 145 L N 2.431 123.767 121.223 0.188 0.000 2.354 145 L HA 0.628 4.968 4.340 -0.000 0.000 0.269 145 L C -1.334 175.784 176.870 0.413 0.000 1.005 145 L CA -0.831 54.192 54.840 0.305 0.000 0.819 145 L CB 2.081 44.341 42.059 0.335 0.000 1.311 145 L HN 0.699 nan 8.230 nan 0.000 0.423 146 C N 5.408 124.929 119.300 0.369 0.000 2.931 146 C HA 0.645 5.105 4.460 -0.000 0.000 0.370 146 C C -1.602 173.490 174.990 0.171 0.000 1.071 146 C CA -0.852 58.357 59.018 0.318 0.000 1.266 146 C CB 0.727 28.643 27.740 0.293 0.000 1.691 146 C HN 0.790 nan 8.230 nan 0.000 0.511 147 L N 5.581 126.877 121.223 0.121 0.000 2.349 147 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 147 L C 0.113 176.926 176.870 -0.094 0.000 0.996 147 L CA 0.086 54.931 54.840 0.009 0.000 0.825 147 L CB 1.879 44.008 42.059 0.116 0.000 1.243 147 L HN 0.700 nan 8.230 nan 0.000 0.412 148 S N 2.272 117.883 115.700 -0.149 0.000 2.715 148 S HA 0.777 5.247 4.470 -0.000 0.000 0.307 148 S C -0.860 173.626 174.600 -0.190 0.000 1.119 148 S CA -0.838 57.269 58.200 -0.155 0.000 0.937 148 S CB 2.770 65.885 63.200 -0.142 0.000 1.150 148 S HN 0.609 nan 8.310 nan 0.000 0.521 149 R N 0.444 120.847 120.500 -0.162 0.000 2.604 149 R HA 0.592 4.932 4.340 -0.000 0.000 0.270 149 R C -1.755 174.478 176.300 -0.112 0.000 1.052 149 R CA -0.433 55.531 56.100 -0.226 0.000 0.902 149 R CB 1.558 31.601 30.300 -0.429 0.000 1.233 149 R HN 0.859 nan 8.270 nan 0.000 0.455 150 T N 0.288 114.771 114.554 -0.119 0.000 2.906 150 T HA 0.690 5.040 4.350 -0.000 0.000 0.295 150 T C 0.728 175.396 174.700 -0.053 0.000 1.061 150 T CA -0.109 61.978 62.100 -0.022 0.000 1.000 150 T CB 1.773 70.632 68.868 -0.015 0.000 1.103 150 T HN 0.957 nan 8.240 nan 0.000 0.486 151 G N 1.572 110.399 108.800 0.044 0.000 2.652 151 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.318 151 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.318 151 G C 1.017 175.881 174.900 -0.060 0.000 1.295 151 G CA 0.599 45.714 45.100 0.025 0.000 0.999 151 G HN 1.809 nan 8.290 nan 0.000 0.548 152 G N -0.867 107.900 108.800 -0.055 0.000 2.939 152 G HA2 0.419 4.379 3.960 -0.000 0.000 0.210 152 G HA3 0.419 4.379 3.960 -0.000 0.000 0.210 152 G C 0.635 175.476 174.900 -0.098 0.000 1.160 152 G CA 1.415 46.474 45.100 -0.068 0.000 0.770 152 G HN 0.869 nan 8.290 nan 0.000 0.543 153 T N 1.024 115.506 114.554 -0.121 0.000 2.799 153 T HA 0.469 4.819 4.350 -0.000 0.000 0.286 153 T C -0.346 174.201 174.700 -0.255 0.000 0.973 153 T CA -0.232 61.784 62.100 -0.141 0.000 1.035 153 T CB 2.330 71.141 68.868 -0.094 0.000 0.932 153 T HN -0.145 nan 8.240 nan 0.000 0.469 154 V N 5.331 125.012 119.914 -0.388 0.000 2.427 154 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 154 V C 0.048 175.822 176.094 -0.533 0.000 1.034 154 V CA -0.709 61.265 62.300 -0.543 0.000 0.893 154 V CB 1.191 32.473 31.823 -0.900 0.000 0.982 154 V HN 0.752 nan 8.190 nan 0.000 0.452 155 I N 4.124 124.459 120.570 -0.391 0.000 2.354 155 I HA 0.586 4.756 4.170 -0.000 0.000 0.292 155 I C 0.778 176.638 176.117 -0.427 0.000 0.989 155 I CA -0.160 60.923 61.300 -0.361 0.000 1.188 155 I CB 1.605 39.470 38.000 -0.226 0.000 1.342 155 I HN 0.695 nan 8.210 nan 0.000 0.457 156 G N 3.292 111.653 108.800 -0.732 0.000 2.389 156 G HA2 0.668 4.628 3.960 -0.000 0.000 0.328 156 G HA3 0.668 4.628 3.960 -0.000 0.000 0.328 156 G C -0.558 174.023 174.900 -0.532 0.000 1.133 156 G CA -0.370 44.180 45.100 -0.917 0.000 0.891 156 G HN 0.572 nan 8.290 nan 0.000 0.485 157 T N -0.916 113.573 114.554 -0.109 0.000 2.881 157 T HA 0.644 4.994 4.350 -0.000 0.000 0.290 157 T C -0.998 173.848 174.700 0.244 0.000 1.000 157 T CA -0.750 61.405 62.100 0.092 0.000 0.978 157 T CB 1.819 70.734 68.868 0.077 0.000 0.997 157 T HN 0.533 nan 8.240 nan 0.000 0.443 158 L N 2.186 123.586 121.223 0.294 0.000 2.401 158 L HA 0.892 5.231 4.340 -0.000 0.000 0.266 158 L C -0.717 176.249 176.870 0.160 0.000 0.991 158 L CA 0.005 54.997 54.840 0.254 0.000 0.818 158 L CB 2.310 44.566 42.059 0.328 0.000 1.321 158 L HN 1.092 nan 8.230 nan 0.000 0.413 159 S N 3.590 119.352 115.700 0.104 0.000 2.535 159 S HA 0.880 5.350 4.470 -0.000 0.000 0.272 159 S C -1.905 172.735 174.600 0.067 0.000 1.149 159 S CA -0.480 57.775 58.200 0.092 0.000 0.888 159 S CB 1.505 64.757 63.200 0.087 0.000 1.110 159 S HN 0.557 nan 8.310 nan 0.000 0.463 160 V N 3.734 123.708 119.914 0.099 0.000 2.841 160 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 160 V C -0.666 175.497 176.094 0.116 0.000 1.090 160 V CA -0.613 61.758 62.300 0.117 0.000 0.930 160 V CB 1.710 33.653 31.823 0.200 0.000 1.014 160 V HN 0.978 nan 8.190 nan 0.000 0.425 161 Q N 1.993 121.794 119.800 0.002 0.000 2.331 161 Q HA 0.787 5.127 4.340 -0.000 0.000 0.272 161 Q C -0.768 175.047 176.000 -0.309 0.000 1.062 161 Q CA -0.411 55.273 55.803 -0.199 0.000 0.806 161 Q CB 2.578 31.247 28.738 -0.116 0.000 1.312 161 Q HN 1.031 nan 8.270 nan 0.000 0.431 162 G N 0.902 109.187 108.800 -0.858 0.000 2.695 162 G HA2 0.683 4.643 3.960 -0.000 0.000 0.290 162 G HA3 0.683 4.643 3.960 -0.000 0.000 0.290 162 G C -1.492 173.121 174.900 -0.479 0.000 1.410 162 G CA -0.383 44.474 45.100 -0.405 0.000 0.844 162 G HN 0.785 nan 8.290 nan 0.000 0.478 163 S N -0.910 114.757 115.700 -0.054 0.000 2.541 163 S HA 0.728 5.198 4.470 -0.000 0.000 0.271 163 S C -1.203 173.448 174.600 0.086 0.000 1.133 163 S CA -0.800 57.391 58.200 -0.015 0.000 0.876 163 S CB 1.704 64.885 63.200 -0.033 0.000 1.105 163 S HN 0.636 nan 8.310 nan 0.000 0.470 164 L N 2.735 123.984 121.223 0.044 0.000 2.305 164 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 164 L C 1.779 178.663 176.870 0.023 0.000 1.013 164 L CA -0.636 54.228 54.840 0.041 0.000 0.819 164 L CB 1.839 43.880 42.059 -0.031 0.000 1.227 164 L HN 1.104 nan 8.230 nan 0.000 0.417 165 T N -1.078 113.498 114.554 0.037 0.000 2.833 165 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 165 T C 0.781 175.484 174.700 0.005 0.000 1.054 165 T CA 0.792 62.903 62.100 0.019 0.000 1.135 165 T CB -0.239 68.642 68.868 0.023 0.000 0.869 165 T HN 0.656 nan 8.240 nan 0.000 0.466 166 N N 2.221 120.923 118.700 0.003 0.000 2.443 166 N HA 0.318 5.058 4.740 -0.000 0.000 0.293 166 N C -3.260 172.234 175.510 -0.027 0.000 1.159 166 N CA -2.239 50.804 53.050 -0.010 0.000 0.904 166 N CB 1.519 40.002 38.487 -0.006 0.000 1.214 166 N HN 0.055 nan 8.380 nan 0.000 0.513 167 P HA 0.027 nan 4.420 nan 0.000 0.274 167 P C -0.248 177.017 177.300 -0.059 0.000 1.291 167 P CA -0.132 62.936 63.100 -0.053 0.000 0.815 167 P CB 0.143 31.815 31.700 -0.047 0.000 0.897 168 S N 3.065 118.717 115.700 -0.081 0.000 2.443 168 S HA 0.046 4.516 4.470 -0.000 0.000 0.284 168 S C 0.636 175.188 174.600 -0.079 0.000 1.206 168 S CA -0.244 57.909 58.200 -0.079 0.000 1.074 168 S CB -0.601 62.534 63.200 -0.108 0.000 0.963 168 S HN 0.446 nan 8.310 nan 0.000 0.501 169 T N 4.768 119.290 114.554 -0.054 0.000 3.462 169 T HA 0.490 4.840 4.350 -0.000 0.000 0.257 169 T C 0.248 174.922 174.700 -0.043 0.000 1.015 169 T CA 0.469 62.541 62.100 -0.046 0.000 1.135 169 T CB -1.474 67.375 68.868 -0.032 0.000 1.061 169 T HN 1.012 nan 8.240 nan 0.000 0.772 170 G N 3.513 112.280 108.800 -0.055 0.000 2.433 170 G HA2 0.319 4.279 3.960 -0.000 0.000 0.306 170 G HA3 0.319 4.279 3.960 -0.000 0.000 0.306 170 G C -0.136 174.733 174.900 -0.052 0.000 1.627 170 G CA -0.720 44.354 45.100 -0.043 0.000 0.893 170 G HN 0.415 nan 8.290 nan 0.000 0.648 171 Q N 0.086 119.872 119.800 -0.023 0.000 2.137 171 Q HA 0.148 4.488 4.340 -0.000 0.000 0.198 171 Q C 1.689 177.723 176.000 0.057 0.000 0.960 171 Q CA 1.280 57.086 55.803 0.005 0.000 0.847 171 Q CB -0.128 28.620 28.738 0.017 0.000 0.915 171 Q HN 0.582 nan 8.270 nan 0.000 0.448 172 T N 0.026 114.601 114.554 0.034 0.000 2.849 172 T HA 0.468 4.818 4.350 -0.000 0.000 0.284 172 T C -1.176 173.548 174.700 0.039 0.000 1.004 172 T CA -0.440 61.690 62.100 0.049 0.000 1.021 172 T CB 0.321 69.199 68.868 0.016 0.000 1.013 172 T HN 0.120 nan 8.240 nan 0.000 0.527 173 L N 2.573 123.831 121.223 0.058 0.000 2.676 173 L HA 0.703 5.043 4.340 -0.000 0.000 0.262 173 L C -0.475 176.439 176.870 0.073 0.000 0.932 173 L CA 0.007 54.866 54.840 0.032 0.000 0.932 173 L CB 1.302 43.345 42.059 -0.026 0.000 1.355 173 L HN 0.795 nan 8.230 nan 0.000 0.421 174 G N 4.938 113.795 108.800 0.095 0.000 2.537 174 G HA2 0.809 4.769 3.960 -0.000 0.000 0.308 174 G HA3 0.809 4.769 3.960 -0.000 0.000 0.308 174 G C -1.209 173.795 174.900 0.173 0.000 1.237 174 G CA -0.675 44.495 45.100 0.115 0.000 0.968 174 G HN 0.910 nan 8.290 nan 0.000 0.481 175 M N 0.309 120.002 119.600 0.155 0.000 2.294 175 M HA 0.497 4.977 4.480 -0.000 0.000 0.280 175 M C -2.262 174.071 176.300 0.055 0.000 1.085 175 M CA -0.955 54.411 55.300 0.109 0.000 0.969 175 M CB 2.326 35.001 32.600 0.125 0.000 1.770 175 M HN 0.271 nan 8.290 nan 0.000 0.485 176 N N 3.842 122.471 118.700 -0.117 0.000 2.342 176 N HA 0.708 5.448 4.740 -0.000 0.000 0.293 176 N C -1.492 173.643 175.510 -0.624 0.000 1.026 176 N CA -0.374 52.456 53.050 -0.367 0.000 0.857 176 N CB 2.470 40.642 38.487 -0.525 0.000 1.256 176 N HN 0.754 nan 8.380 nan 0.000 0.484 177 L N 2.574 123.433 121.223 -0.608 0.000 2.295 177 L HA 0.485 4.825 4.340 -0.000 0.000 0.285 177 L C -0.973 175.296 176.870 -1.001 0.000 1.035 177 L CA -0.806 53.561 54.840 -0.788 0.000 0.806 177 L CB 0.550 42.237 42.059 -0.619 0.000 1.214 177 L HN 0.404 nan 8.230 nan 0.000 0.426 178 Y N 2.483 122.391 120.300 -0.653 0.000 2.350 178 Y HA 0.571 5.121 4.550 -0.000 0.000 0.338 178 Y C -0.472 175.093 175.900 -0.559 0.000 0.961 178 Y CA -0.844 56.973 58.100 -0.472 0.000 1.100 178 Y CB 1.376 39.705 38.460 -0.218 0.000 1.179 178 Y HN 0.246 nan 8.280 nan 0.000 0.454 179 F N 1.913 121.984 119.950 0.200 0.000 2.538 179 F HA 0.413 4.940 4.527 0.000 0.000 0.325 179 F C 0.330 176.260 175.800 0.216 0.000 1.066 179 F CA -1.249 56.871 58.000 0.200 0.000 0.946 179 F CB 1.151 40.295 39.000 0.241 0.000 1.199 179 F HN 0.501 nan 8.300 nan 0.000 0.473 180 D N 1.013 121.647 120.400 0.390 0.000 2.440 180 D HA 0.286 4.926 4.640 -0.000 0.000 0.269 180 D C 1.076 177.571 176.300 0.325 0.000 1.249 180 D CA -0.235 53.920 54.000 0.259 0.000 1.055 180 D CB 0.085 40.995 40.800 0.183 0.000 1.104 180 D HN 0.526 nan 8.370 nan 0.000 0.561 181 A N -0.658 122.292 122.820 0.215 0.000 2.015 181 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 181 A C 1.341 179.088 177.584 0.272 0.000 1.163 181 A CA 1.348 53.539 52.037 0.257 0.000 0.646 181 A CB -0.462 18.608 19.000 0.118 0.000 0.806 181 A HN 0.508 nan 8.150 nan 0.000 0.448 182 D N -1.339 119.178 120.400 0.195 0.000 2.339 182 D HA 0.277 4.917 4.640 -0.000 0.000 0.217 182 D C 1.231 177.612 176.300 0.135 0.000 1.050 182 D CA 0.994 55.071 54.000 0.128 0.000 0.856 182 D CB 0.162 41.027 40.800 0.108 0.000 0.922 182 D HN 0.571 nan 8.370 nan 0.000 0.518 183 G N 1.096 110.021 108.800 0.209 0.000 2.132 183 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.234 183 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.234 183 G C 0.060 175.231 174.900 0.451 0.000 0.989 183 G CA -0.513 44.701 45.100 0.190 0.000 0.676 183 G HN 0.191 nan 8.290 nan 0.000 0.522 184 N N -0.140 118.830 118.700 0.451 0.000 2.518 184 N HA 0.379 5.119 4.740 -0.000 0.000 0.283 184 N C 0.239 176.067 175.510 0.530 0.000 1.119 184 N CA -0.212 53.141 53.050 0.505 0.000 0.983 184 N CB 2.244 40.917 38.487 0.311 0.000 1.139 184 N HN 0.158 nan 8.380 nan 0.000 0.465 185 V N 3.708 123.895 119.914 0.455 0.000 2.508 185 V HA 0.162 4.282 4.120 -0.000 0.000 0.281 185 V C 0.160 176.296 176.094 0.071 0.000 1.041 185 V CA -0.215 62.127 62.300 0.071 0.000 1.016 185 V CB 0.109 31.839 31.823 -0.155 0.000 0.984 185 V HN 0.414 nan 8.190 nan 0.000 0.478 186 L N 5.720 126.953 121.223 0.016 0.000 2.399 186 L HA 0.305 4.645 4.340 -0.000 0.000 0.266 186 L C 1.731 178.625 176.870 0.040 0.000 1.114 186 L CA -0.158 54.714 54.840 0.053 0.000 0.804 186 L CB 1.590 43.684 42.059 0.057 0.000 1.146 186 L HN 0.796 nan 8.230 nan 0.000 0.451 187 S N 0.574 116.296 115.700 0.038 0.000 2.392 187 S HA -0.225 4.245 4.470 -0.000 0.000 0.232 187 S C 1.386 176.006 174.600 0.034 0.000 1.041 187 S CA 1.687 59.905 58.200 0.029 0.000 1.026 187 S CB -0.284 62.928 63.200 0.021 0.000 0.845 187 S HN 0.669 nan 8.310 nan 0.000 0.465 188 E N 1.599 121.830 120.200 0.052 0.000 2.478 188 E HA 0.087 4.437 4.350 -0.000 0.000 0.198 188 E C 0.576 177.301 176.600 0.209 0.000 1.046 188 E CA 0.113 56.566 56.400 0.088 0.000 0.870 188 E CB -0.086 29.615 29.700 0.001 0.000 0.818 188 E HN 0.299 nan 8.360 nan 0.000 0.527 189 S N 1.112 116.909 115.700 0.161 0.000 2.580 189 S HA 0.030 4.500 4.470 -0.000 0.000 0.266 189 S C 0.762 175.320 174.600 -0.069 0.000 1.354 189 S CA -0.362 57.818 58.200 -0.033 0.000 1.008 189 S CB 0.489 63.564 63.200 -0.209 0.000 0.898 189 S HN 0.217 nan 8.310 nan 0.000 0.555 190 N N -0.160 118.457 118.700 -0.138 0.000 2.494 190 N HA 0.083 4.823 4.740 -0.000 0.000 0.182 190 N C -0.203 175.216 175.510 -0.152 0.000 1.076 190 N CA 0.143 53.122 53.050 -0.118 0.000 0.908 190 N CB -0.102 38.320 38.487 -0.108 0.000 0.967 190 N HN 0.348 nan 8.380 nan 0.000 0.449 191 L N 1.349 122.474 121.223 -0.163 0.000 2.290 191 L HA 0.262 4.602 4.340 -0.000 0.000 0.284 191 L C -0.434 176.387 176.870 -0.081 0.000 1.078 191 L CA -0.604 54.154 54.840 -0.138 0.000 0.815 191 L CB 0.840 42.800 42.059 -0.166 0.000 1.162 191 L HN -0.185 nan 8.230 nan 0.000 0.435 192 V N 6.659 126.539 119.914 -0.057 0.000 2.617 192 V HA -0.037 4.083 4.120 -0.000 0.000 0.304 192 V C 1.621 177.731 176.094 0.027 0.000 1.040 192 V CA 0.398 62.688 62.300 -0.018 0.000 1.149 192 V CB -0.052 31.759 31.823 -0.020 0.000 0.914 192 V HN 0.929 nan 8.190 nan 0.000 0.487 193 R N 3.983 124.511 120.500 0.046 0.000 2.236 193 R HA 0.034 4.374 4.340 -0.000 0.000 0.208 193 R C 1.937 178.315 176.300 0.130 0.000 1.036 193 R CA 1.036 57.198 56.100 0.103 0.000 1.001 193 R CB -0.479 29.879 30.300 0.096 0.000 0.896 193 R HN 0.722 nan 8.270 nan 0.000 0.464 194 G N 0.796 109.646 108.800 0.084 0.000 2.516 194 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.221 194 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.221 194 G C 1.051 176.005 174.900 0.089 0.000 1.107 194 G CA 0.887 46.032 45.100 0.075 0.000 0.747 194 G HN 0.421 nan 8.290 nan 0.000 0.567 195 S N -0.840 114.931 115.700 0.119 0.000 2.526 195 S HA 0.353 4.823 4.470 -0.000 0.000 0.245 195 S C -0.686 174.079 174.600 0.276 0.000 1.103 195 S CA -0.923 57.350 58.200 0.122 0.000 1.095 195 S CB -0.221 63.017 63.200 0.064 0.000 0.826 195 S HN 0.403 nan 8.310 nan 0.000 0.468 196 W N 0.889 122.227 121.300 0.064 0.000 2.968 196 W HA 0.542 5.202 4.660 -0.000 0.000 0.337 196 W C -0.755 175.856 176.519 0.153 0.000 1.060 196 W CA -0.693 56.728 57.345 0.127 0.000 1.240 196 W CB 1.280 30.840 29.460 0.165 0.000 1.370 196 W HN 0.316 nan 8.180 nan 0.000 0.459 197 G N 3.441 112.075 108.800 -0.277 0.000 2.663 197 G HA2 0.472 4.432 3.960 -0.000 0.000 0.299 197 G HA3 0.472 4.432 3.960 -0.000 0.000 0.299 197 G C -1.520 173.252 174.900 -0.213 0.000 1.372 197 G CA -1.133 43.850 45.100 -0.195 0.000 0.781 197 G HN 0.372 nan 8.290 nan 0.000 0.491 198 M N 0.674 120.207 119.600 -0.112 0.000 2.241 198 M HA 0.304 4.784 4.480 -0.000 0.000 0.335 198 M C 0.454 176.697 176.300 -0.096 0.000 1.122 198 M CA -0.255 54.956 55.300 -0.148 0.000 1.164 198 M CB 1.277 33.814 32.600 -0.104 0.000 1.459 198 M HN 0.465 nan 8.290 nan 0.000 0.461 199 K N 1.949 122.104 120.400 -0.409 0.000 2.312 199 K HA 0.071 4.391 4.320 -0.000 0.000 0.287 199 K C -1.278 175.199 176.600 -0.206 0.000 1.062 199 K CA -0.183 55.776 56.287 -0.547 0.000 0.934 199 K CB 0.518 32.279 32.500 -1.233 0.000 1.027 199 K HN 0.458 nan 8.250 nan 0.000 0.478 200 D N 4.763 125.163 120.400 0.000 0.000 2.469 200 D HA 0.143 4.783 4.640 -0.000 0.000 0.251 200 D C -0.211 176.129 176.300 0.066 0.000 1.173 200 D CA 0.071 54.071 54.000 0.001 0.000 0.882 200 D CB 0.683 41.496 40.800 0.022 0.000 1.129 200 D HN 0.809 nan 8.370 nan 0.000 0.549 201 Q N 2.095 121.906 119.800 0.018 0.000 2.146 201 Q HA -0.278 4.062 4.340 -0.000 0.000 0.412 201 Q C -0.242 175.893 176.000 0.226 0.000 0.668 201 Q CA 1.903 57.747 55.803 0.068 0.000 0.931 201 Q CB -0.971 27.802 28.738 0.058 0.000 2.824 201 Q HN 0.531 nan 8.270 nan 0.000 0.873 202 D N 1.178 121.718 120.400 0.232 0.000 2.342 202 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 202 D C 0.292 176.727 176.300 0.225 0.000 1.101 202 D CA 0.914 55.089 54.000 0.292 0.000 0.837 202 D CB 0.149 41.027 40.800 0.130 0.000 0.938 202 D HN 0.427 nan 8.370 nan 0.000 0.508 203 T N -2.494 112.233 114.554 0.289 0.000 2.927 203 T HA 0.660 5.010 4.350 -0.000 0.000 0.286 203 T C -0.281 174.592 174.700 0.288 0.000 1.040 203 T CA -0.855 61.350 62.100 0.175 0.000 1.010 203 T CB 1.767 70.696 68.868 0.101 0.000 1.177 203 T HN -0.220 nan 8.240 nan 0.000 0.546 204 L N 1.175 122.487 121.223 0.149 0.000 2.317 204 L HA 0.636 4.976 4.340 -0.000 0.000 0.281 204 L C -0.597 176.331 176.870 0.097 0.000 1.024 204 L CA -0.673 54.263 54.840 0.160 0.000 0.810 204 L CB 2.089 44.182 42.059 0.057 0.000 1.240 204 L HN 0.613 nan 8.230 nan 0.000 0.427 205 V N 1.311 121.272 119.914 0.079 0.000 2.357 205 V HA 0.272 4.392 4.120 -0.000 0.000 0.284 205 V C 0.921 177.034 176.094 0.032 0.000 1.018 205 V CA -0.209 62.116 62.300 0.042 0.000 0.841 205 V CB 1.110 32.947 31.823 0.024 0.000 0.991 205 V HN 0.965 nan 8.190 nan 0.000 0.437 206 T N 1.969 116.547 114.554 0.040 0.000 3.014 206 T HA 0.085 4.435 4.350 -0.000 0.000 0.263 206 T C -0.964 173.771 174.700 0.058 0.000 1.078 206 T CA 0.275 62.407 62.100 0.053 0.000 1.135 206 T CB -0.747 68.153 68.868 0.055 0.000 0.895 206 T HN 0.558 nan 8.240 nan 0.000 0.480 207 P HA 0.472 nan 4.420 nan 0.000 0.283 207 P C -0.508 176.818 177.300 0.043 0.000 1.412 207 P CA -0.481 62.650 63.100 0.051 0.000 0.912 207 P CB 0.179 31.904 31.700 0.041 0.000 1.132 208 I N 2.546 123.150 120.570 0.056 0.000 2.533 208 I HA 0.243 4.413 4.170 -0.000 0.000 0.284 208 I C 0.718 176.862 176.117 0.046 0.000 1.109 208 I CA -0.102 61.221 61.300 0.038 0.000 1.412 208 I CB 0.724 38.757 38.000 0.054 0.000 1.396 208 I HN 0.348 nan 8.210 nan 0.000 0.543 209 A N 5.772 128.611 122.820 0.032 0.000 2.304 209 A HA 0.484 4.804 4.320 -0.000 0.000 0.314 209 A C 0.270 177.886 177.584 0.054 0.000 1.187 209 A CA -0.487 51.575 52.037 0.040 0.000 0.810 209 A CB 0.564 19.584 19.000 0.034 0.000 1.183 209 A HN 0.822 nan 8.150 nan 0.000 0.487 210 N N 1.261 119.995 118.700 0.057 0.000 2.783 210 N HA -0.157 4.583 4.740 -0.000 0.000 0.247 210 N C 0.976 176.533 175.510 0.078 0.000 1.089 210 N CA 1.195 54.294 53.050 0.083 0.000 0.690 210 N CB -1.116 37.513 38.487 0.237 0.000 0.991 210 N HN 1.055 nan 8.380 nan 0.000 0.552 211 G N 0.608 109.416 108.800 0.013 0.000 2.572 211 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 211 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 211 G C 1.495 176.332 174.900 -0.104 0.000 1.133 211 G CA 0.855 45.950 45.100 -0.008 0.000 0.791 211 G HN 0.553 nan 8.290 nan 0.000 0.538 212 Q N 0.215 119.891 119.800 -0.207 0.000 2.234 212 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 212 Q C 1.662 177.457 176.000 -0.342 0.000 0.980 212 Q CA 1.064 56.662 55.803 -0.342 0.000 0.869 212 Q CB -0.738 27.825 28.738 -0.292 0.000 0.912 212 Q HN 0.521 nan 8.270 nan 0.000 0.436 213 Y N 0.791 121.055 120.300 -0.060 0.000 2.497 213 Y HA -0.008 4.542 4.550 -0.000 0.000 0.292 213 Y C 1.790 177.584 175.900 -0.177 0.000 1.137 213 Y CA 0.685 58.741 58.100 -0.072 0.000 1.285 213 Y CB -0.044 38.470 38.460 0.089 0.000 0.991 213 Y HN 0.049 nan 8.280 nan 0.000 0.556 214 L N -1.244 119.953 121.223 -0.044 0.000 2.640 214 L HA 0.122 4.462 4.340 -0.000 0.000 0.230 214 L C 0.323 177.173 176.870 -0.034 0.000 1.123 214 L CA 0.004 54.800 54.840 -0.074 0.000 0.900 214 L CB -0.069 41.960 42.059 -0.051 0.000 1.146 214 L HN -0.003 nan 8.230 nan 0.000 0.484 215 M N 0.656 120.137 119.600 -0.199 0.000 2.255 215 M HA 0.311 4.791 4.480 -0.000 0.000 0.336 215 M C -2.265 174.028 176.300 -0.011 0.000 1.135 215 M CA -2.422 52.687 55.300 -0.319 0.000 1.145 215 M CB -0.010 31.907 32.600 -1.140 0.000 1.473 215 M HN -0.307 nan 8.290 nan 0.000 0.462 216 P HA -0.024 nan 4.420 nan 0.000 0.263 216 P C -0.115 177.380 177.300 0.325 0.000 1.195 216 P CA -0.006 63.187 63.100 0.156 0.000 0.762 216 P CB 0.073 31.682 31.700 -0.151 0.000 0.799 217 N N 3.579 122.518 118.700 0.399 0.000 2.301 217 N HA -0.077 4.663 4.740 -0.000 0.000 0.267 217 N C 1.040 176.643 175.510 0.156 0.000 1.304 217 N CA 0.408 53.579 53.050 0.202 0.000 0.851 217 N CB 0.373 38.892 38.487 0.053 0.000 1.070 217 N HN 0.384 nan 8.380 nan 0.000 0.483 218 L N 2.900 124.223 121.223 0.167 0.000 2.275 218 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 218 L C 1.954 178.838 176.870 0.024 0.000 1.119 218 L CA 0.955 55.868 54.840 0.121 0.000 0.790 218 L CB -0.213 41.916 42.059 0.117 0.000 0.919 218 L HN 0.557 nan 8.230 nan 0.000 0.443 219 T N -0.735 113.804 114.554 -0.025 0.000 2.976 219 T HA 0.060 4.410 4.350 -0.000 0.000 0.257 219 T C 2.014 176.622 174.700 -0.154 0.000 1.051 219 T CA 0.885 62.947 62.100 -0.064 0.000 1.141 219 T CB 0.104 68.943 68.868 -0.048 0.000 0.881 219 T HN 0.375 nan 8.240 nan 0.000 0.461 220 A N 0.975 123.601 122.820 -0.324 0.000 1.897 220 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 220 A C 0.278 177.486 177.584 -0.626 0.000 1.181 220 A CA 0.863 52.521 52.037 -0.632 0.000 0.620 220 A CB -0.413 17.883 19.000 -1.174 0.000 0.821 220 A HN 0.576 nan 8.150 nan 0.000 0.443 221 Y N 0.269 120.570 120.300 0.002 0.000 2.787 221 Y HA 0.371 4.921 4.550 0.000 0.000 0.352 221 Y C -2.665 173.218 175.900 -0.030 0.000 1.027 221 Y CA -4.030 54.047 58.100 -0.039 0.000 1.219 221 Y CB 0.019 38.431 38.460 -0.081 0.000 1.110 221 Y HN 0.117 nan 8.280 nan 0.000 0.614 222 P HA 0.038 nan 4.420 nan 0.000 0.267 222 P C -0.060 177.255 177.300 0.026 0.000 1.200 222 P CA -0.141 62.976 63.100 0.029 0.000 0.772 222 P CB 0.978 32.685 31.700 0.010 0.000 0.855 223 R N 2.317 122.826 120.500 0.014 0.000 2.538 223 R HA 0.090 4.430 4.340 -0.000 0.000 0.282 223 R C 0.886 177.184 176.300 -0.003 0.000 1.009 223 R CA 0.043 56.144 56.100 0.001 0.000 1.063 223 R CB -0.560 29.727 30.300 -0.021 0.000 0.945 223 R HN 0.516 nan 8.270 nan 0.000 0.414 224 L N 2.608 123.828 121.223 -0.004 0.000 4.291 224 L HA -0.261 4.079 4.340 -0.000 0.000 0.413 224 L C -0.513 176.363 176.870 0.010 0.000 1.162 224 L CA 0.391 55.232 54.840 0.002 0.000 0.961 224 L CB -1.320 40.737 42.059 -0.002 0.000 2.095 224 L HN 0.689 nan 8.230 nan 0.000 0.838 225 I N 0.331 120.905 120.570 0.008 0.000 2.371 225 I HA 0.101 4.271 4.170 -0.000 0.000 0.282 225 I C 1.314 177.454 176.117 0.040 0.000 1.031 225 I CA -0.104 61.211 61.300 0.025 0.000 1.180 225 I CB 1.316 39.330 38.000 0.024 0.000 1.336 225 I HN 0.167 nan 8.210 nan 0.000 0.467 226 Q N 2.192 122.042 119.800 0.083 0.000 2.424 226 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 226 Q C 1.781 177.928 176.000 0.246 0.000 0.933 226 Q CA 0.947 56.860 55.803 0.184 0.000 0.929 226 Q CB 0.203 29.042 28.738 0.168 0.000 1.037 226 Q HN 0.812 nan 8.270 nan 0.000 0.511 227 T N -1.711 112.930 114.554 0.146 0.000 3.118 227 T HA 0.123 4.473 4.350 -0.000 0.000 0.260 227 T C 0.699 175.485 174.700 0.143 0.000 1.139 227 T CA 0.055 62.229 62.100 0.124 0.000 1.085 227 T CB -0.093 68.818 68.868 0.073 0.000 0.934 227 T HN 0.023 nan 8.240 nan 0.000 0.518 228 L N 2.281 123.606 121.223 0.171 0.000 2.257 228 L HA 0.325 4.665 4.340 -0.000 0.000 0.290 228 L C 1.455 178.485 176.870 0.266 0.000 1.044 228 L CA -0.662 54.274 54.840 0.160 0.000 0.810 228 L CB 1.200 43.322 42.059 0.106 0.000 1.193 228 L HN 0.105 nan 8.230 nan 0.000 0.425 229 T N -0.913 113.785 114.554 0.240 0.000 2.833 229 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 229 T C 1.936 176.816 174.700 0.301 0.000 1.054 229 T CA 1.621 63.905 62.100 0.306 0.000 1.135 229 T CB -0.045 68.919 68.868 0.160 0.000 0.869 229 T HN 0.793 nan 8.240 nan 0.000 0.466 230 S N 1.485 117.307 115.700 0.203 0.000 2.465 230 S HA -0.070 4.400 4.470 -0.000 0.000 0.241 230 S C 1.860 176.590 174.600 0.217 0.000 1.000 230 S CA 0.938 59.254 58.200 0.193 0.000 0.964 230 S CB -0.523 62.771 63.200 0.155 0.000 0.763 230 S HN 0.351 nan 8.310 nan 0.000 0.512 231 S N 0.161 115.938 115.700 0.128 0.000 2.575 231 S HA 0.339 4.809 4.470 -0.000 0.000 0.215 231 S C -0.538 173.802 174.600 -0.433 0.000 0.966 231 S CA -0.374 57.765 58.200 -0.101 0.000 0.911 231 S CB -0.165 62.912 63.200 -0.206 0.000 0.780 231 S HN 0.635 nan 8.310 nan 0.000 0.514 232 Y N 0.148 120.432 120.300 -0.027 0.000 2.524 232 Y HA 0.613 5.163 4.550 -0.000 0.000 0.344 232 Y C -0.158 175.718 175.900 -0.039 0.000 1.012 232 Y CA -1.199 56.846 58.100 -0.092 0.000 1.068 232 Y CB 1.094 39.534 38.460 -0.034 0.000 1.249 232 Y HN -0.065 nan 8.280 nan 0.000 0.468 233 I N 2.715 123.301 120.570 0.026 0.000 2.410 233 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 233 I C -1.424 174.683 176.117 -0.016 0.000 1.009 233 I CA -0.752 60.580 61.300 0.053 0.000 1.111 233 I CB 0.978 38.970 38.000 -0.014 0.000 1.262 233 I HN 0.470 nan 8.210 nan 0.000 0.443 234 Y N 4.734 125.041 120.300 0.013 0.000 2.341 234 Y HA 0.489 5.039 4.550 -0.000 0.000 0.340 234 Y C 0.654 176.556 175.900 0.003 0.000 0.997 234 Y CA -0.067 58.026 58.100 -0.011 0.000 1.149 234 Y CB 1.667 40.115 38.460 -0.020 0.000 1.171 234 Y HN 0.480 nan 8.280 nan 0.000 0.494 235 T N 2.866 117.478 114.554 0.097 0.000 2.669 235 T HA 0.660 5.010 4.350 -0.000 0.000 0.283 235 T C -1.601 173.128 174.700 0.048 0.000 1.019 235 T CA -0.706 61.446 62.100 0.088 0.000 1.039 235 T CB 1.510 70.434 68.868 0.094 0.000 1.374 235 T HN 0.696 nan 8.240 nan 0.000 0.523 236 Q N 0.109 119.937 119.800 0.047 0.000 2.435 236 Q HA 0.787 5.127 4.340 -0.000 0.000 0.282 236 Q C -1.720 174.301 176.000 0.034 0.000 1.020 236 Q CA -1.309 54.493 55.803 -0.002 0.000 0.820 236 Q CB 1.768 30.483 28.738 -0.038 0.000 1.436 236 Q HN 0.774 nan 8.270 nan 0.000 0.395 237 A N 1.014 123.827 122.820 -0.012 0.000 2.430 237 A HA 0.778 5.098 4.320 -0.000 0.000 0.300 237 A C -1.592 175.999 177.584 0.012 0.000 1.124 237 A CA -0.658 51.427 52.037 0.079 0.000 0.766 237 A CB 1.166 20.205 19.000 0.064 0.000 1.328 237 A HN 0.746 nan 8.150 nan 0.000 0.424 238 H N -0.363 118.725 119.070 0.031 0.000 2.479 238 H HA 0.628 5.184 4.556 -0.000 0.000 0.335 238 H C -0.659 174.709 175.328 0.067 0.000 1.142 238 H CA -0.229 55.842 56.048 0.038 0.000 1.234 238 H CB 1.154 30.939 29.762 0.039 0.000 1.503 238 H HN 0.477 nan 8.280 nan 0.000 0.510 239 L N 2.616 123.938 121.223 0.164 0.000 2.309 239 L HA 0.160 4.500 4.340 -0.000 0.000 0.282 239 L C 0.952 177.939 176.870 0.196 0.000 1.036 239 L CA -0.709 54.246 54.840 0.192 0.000 0.806 239 L CB 1.450 43.622 42.059 0.188 0.000 1.220 239 L HN 0.840 nan 8.230 nan 0.000 0.429 240 D N 0.605 121.127 120.400 0.204 0.000 2.569 240 D HA -0.298 4.342 4.640 -0.000 0.000 0.191 240 D C 0.474 176.821 176.300 0.079 0.000 1.042 240 D CA 1.915 56.006 54.000 0.151 0.000 0.873 240 D CB -0.497 40.437 40.800 0.222 0.000 0.946 240 D HN 0.484 nan 8.370 nan 0.000 0.467 241 H N 1.102 120.231 119.070 0.097 0.000 2.502 241 H HA 0.390 4.946 4.556 -0.000 0.000 0.327 241 H C 0.575 175.946 175.328 0.071 0.000 1.099 241 H CA 0.124 56.218 56.048 0.076 0.000 1.323 241 H CB 0.745 30.550 29.762 0.071 0.000 1.450 241 H HN 0.222 nan 8.280 nan 0.000 0.502 242 N N 1.401 120.168 118.700 0.112 0.000 1.673 242 N HA -0.283 4.457 4.740 -0.000 0.000 0.120 242 N C -0.948 174.610 175.510 0.080 0.000 0.843 242 N CA 0.638 53.737 53.050 0.082 0.000 0.859 242 N CB -0.448 38.094 38.487 0.092 0.000 0.883 242 N HN 0.586 nan 8.380 nan 0.000 0.676 243 N N 0.132 118.884 118.700 0.086 0.000 2.706 243 N HA 0.321 5.061 4.740 -0.000 0.000 0.240 243 N C -1.521 174.034 175.510 0.074 0.000 1.039 243 N CA -0.047 53.077 53.050 0.123 0.000 0.888 243 N CB 1.317 39.908 38.487 0.174 0.000 1.128 243 N HN 0.406 nan 8.380 nan 0.000 0.512 244 S N 0.897 116.634 115.700 0.061 0.000 2.578 244 S HA 0.577 5.047 4.470 -0.000 0.000 0.283 244 S C 0.214 174.768 174.600 -0.076 0.000 1.195 244 S CA -0.635 57.572 58.200 0.011 0.000 1.050 244 S CB 0.819 64.051 63.200 0.055 0.000 1.012 244 S HN 0.258 nan 8.310 nan 0.000 0.511 245 V N 2.389 122.208 119.914 -0.158 0.000 2.850 245 V HA 0.919 5.039 4.120 -0.000 0.000 0.315 245 V C -0.285 175.672 176.094 -0.227 0.000 1.064 245 V CA -0.691 61.447 62.300 -0.270 0.000 0.979 245 V CB 1.487 33.112 31.823 -0.328 0.000 1.039 245 V HN 0.635 nan 8.190 nan 0.000 0.452 246 V N 1.573 121.315 119.914 -0.286 0.000 2.638 246 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 246 V C -1.055 174.848 176.094 -0.318 0.000 1.052 246 V CA -0.390 61.643 62.300 -0.444 0.000 0.885 246 V CB 1.776 33.140 31.823 -0.764 0.000 0.999 246 V HN 1.072 nan 8.190 nan 0.000 0.424 247 D N 6.502 126.734 120.400 -0.279 0.000 2.325 247 D HA 0.389 5.029 4.640 -0.000 0.000 0.251 247 D C -0.128 176.070 176.300 -0.170 0.000 1.196 247 D CA 0.455 54.359 54.000 -0.160 0.000 0.866 247 D CB 1.338 42.085 40.800 -0.089 0.000 1.101 247 D HN 0.452 nan 8.370 nan 0.000 0.476 248 I N 1.894 122.391 120.570 -0.121 0.000 2.428 248 I HA 0.230 4.400 4.170 -0.000 0.000 0.296 248 I C 0.641 176.657 176.117 -0.168 0.000 0.985 248 I CA -0.448 60.785 61.300 -0.111 0.000 1.260 248 I CB 1.192 39.167 38.000 -0.042 0.000 1.389 248 I HN 0.044 nan 8.210 nan 0.000 0.484 249 K N 6.730 126.989 120.400 -0.234 0.000 2.621 249 K HA 0.530 4.850 4.320 -0.000 0.000 0.233 249 K C -1.361 175.038 176.600 -0.336 0.000 0.972 249 K CA -0.444 55.586 56.287 -0.427 0.000 0.988 249 K CB 0.696 32.829 32.500 -0.611 0.000 1.187 249 K HN 0.503 nan 8.250 nan 0.000 0.471 250 I N 2.493 122.835 120.570 -0.379 0.000 2.474 250 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 250 I C 0.728 176.609 176.117 -0.394 0.000 1.048 250 I CA -0.137 60.834 61.300 -0.549 0.000 1.383 250 I CB 1.588 39.149 38.000 -0.733 0.000 1.412 250 I HN 0.659 nan 8.210 nan 0.000 0.531 251 G N 6.967 115.502 108.800 -0.442 0.000 2.574 251 G HA2 0.632 4.592 3.960 -0.000 0.000 0.306 251 G HA3 0.632 4.592 3.960 -0.000 0.000 0.306 251 G C -0.785 173.811 174.900 -0.507 0.000 1.334 251 G CA -0.593 44.248 45.100 -0.432 0.000 0.954 251 G HN 0.445 nan 8.290 nan 0.000 0.500 252 L N 2.908 123.783 121.223 -0.581 0.000 2.268 252 L HA 0.234 4.574 4.340 -0.000 0.000 0.289 252 L C 0.340 177.031 176.870 -0.298 0.000 1.064 252 L CA -0.799 53.728 54.840 -0.522 0.000 0.824 252 L CB 0.704 42.270 42.059 -0.820 0.000 1.202 252 L HN 0.562 nan 8.230 nan 0.000 0.433 253 N N 0.496 119.100 118.700 -0.160 0.000 2.753 253 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 253 N C 1.174 176.648 175.510 -0.061 0.000 1.097 253 N CA 1.488 54.519 53.050 -0.032 0.000 0.786 253 N CB -1.089 37.429 38.487 0.052 0.000 1.137 253 N HN 0.866 nan 8.380 nan 0.000 0.566 254 T N -4.240 110.231 114.554 -0.139 0.000 2.901 254 T HA 0.060 4.410 4.350 -0.000 0.000 0.252 254 T C 0.313 174.999 174.700 -0.024 0.000 1.035 254 T CA 0.663 62.690 62.100 -0.121 0.000 1.142 254 T CB 0.139 68.849 68.868 -0.264 0.000 0.869 254 T HN 0.085 nan 8.240 nan 0.000 0.442 255 D N 2.260 122.653 120.400 -0.010 0.000 2.329 255 D HA 0.607 5.247 4.640 -0.000 0.000 0.232 255 D C -0.774 175.621 176.300 0.158 0.000 1.088 255 D CA -0.529 53.509 54.000 0.065 0.000 0.835 255 D CB 1.387 42.220 40.800 0.055 0.000 1.078 255 D HN 0.480 nan 8.370 nan 0.000 0.495 256 L N -0.698 120.618 121.223 0.156 0.000 2.653 256 L HA 0.598 4.938 4.340 -0.000 0.000 0.257 256 L C -0.744 176.070 176.870 -0.094 0.000 0.969 256 L CA -1.217 53.722 54.840 0.164 0.000 0.869 256 L CB 1.030 43.176 42.059 0.145 0.000 1.439 256 L HN -0.017 nan 8.230 nan 0.000 0.414 257 R N 1.184 121.449 120.500 -0.391 0.000 2.583 257 R HA 0.441 4.781 4.340 -0.000 0.000 0.268 257 R C -1.693 174.486 176.300 -0.202 0.000 1.101 257 R CA -1.561 54.317 56.100 -0.370 0.000 1.180 257 R CB 0.293 30.246 30.300 -0.578 0.000 1.128 257 R HN 0.584 nan 8.270 nan 0.000 0.568 258 P HA -0.127 nan 4.420 nan 0.000 0.215 258 P C 1.260 178.505 177.300 -0.092 0.000 1.157 258 P CA 1.506 64.547 63.100 -0.098 0.000 0.863 258 P CB -0.038 31.615 31.700 -0.079 0.000 0.787 259 T N -1.115 113.376 114.554 -0.104 0.000 3.007 259 T HA 0.111 4.461 4.350 -0.000 0.000 0.270 259 T C 0.915 175.576 174.700 -0.065 0.000 1.107 259 T CA 0.438 62.492 62.100 -0.077 0.000 1.118 259 T CB -0.761 68.064 68.868 -0.073 0.000 0.889 259 T HN 0.108 nan 8.240 nan 0.000 0.506 260 A N -0.235 122.533 122.820 -0.087 0.000 2.386 260 A HA 0.705 5.025 4.320 -0.000 0.000 0.248 260 A C 1.464 179.025 177.584 -0.038 0.000 1.082 260 A CA 0.195 52.215 52.037 -0.028 0.000 0.789 260 A CB 0.321 19.312 19.000 -0.015 0.000 1.025 260 A HN 0.436 nan 8.150 nan 0.000 0.490 261 A N 1.056 123.862 122.820 -0.024 0.000 1.944 261 A HA 0.521 4.841 4.320 -0.000 0.000 0.207 261 A C 0.275 177.595 177.584 -0.441 0.000 1.265 261 A CA 0.730 52.607 52.037 -0.266 0.000 0.712 261 A CB -0.021 18.803 19.000 -0.294 0.000 0.915 261 A HN 0.794 nan 8.150 nan 0.000 0.470 262 Y N -1.997 118.413 120.300 0.184 0.000 2.634 262 Y HA 0.642 5.192 4.550 -0.000 0.000 0.340 262 Y C 0.374 176.440 175.900 0.278 0.000 1.058 262 Y CA -0.764 57.458 58.100 0.203 0.000 1.081 262 Y CB 1.593 40.177 38.460 0.207 0.000 1.295 262 Y HN 0.239 nan 8.280 nan 0.000 0.487 263 G N 0.814 109.835 108.800 0.368 0.000 2.733 263 G HA2 0.663 4.623 3.960 -0.000 0.000 0.297 263 G HA3 0.663 4.623 3.960 -0.000 0.000 0.297 263 G C -2.297 172.644 174.900 0.068 0.000 1.422 263 G CA -0.834 44.385 45.100 0.198 0.000 0.942 263 G HN 0.506 nan 8.290 nan 0.000 0.510 264 L N 1.681 122.892 121.223 -0.020 0.000 2.356 264 L HA 0.646 4.986 4.340 -0.000 0.000 0.277 264 L C 0.096 176.725 176.870 -0.402 0.000 0.996 264 L CA -0.911 53.780 54.840 -0.249 0.000 0.822 264 L CB 2.309 44.303 42.059 -0.108 0.000 1.256 264 L HN 0.670 nan 8.230 nan 0.000 0.413 265 S N 1.984 117.366 115.700 -0.530 0.000 2.519 265 S HA 0.727 5.197 4.470 -0.000 0.000 0.309 265 S C -0.936 173.331 174.600 -0.555 0.000 1.100 265 S CA -0.651 57.314 58.200 -0.392 0.000 1.059 265 S CB 1.063 64.139 63.200 -0.207 0.000 1.008 265 S HN 0.297 nan 8.310 nan 0.000 0.478 266 F N 1.264 121.131 119.950 -0.139 0.000 2.444 266 F HA 0.565 5.092 4.527 0.000 0.000 0.342 266 F C 0.625 176.374 175.800 -0.086 0.000 1.121 266 F CA -0.547 57.377 58.000 -0.126 0.000 0.997 266 F CB 2.309 41.250 39.000 -0.098 0.000 1.130 266 F HN 0.493 nan 8.300 nan 0.000 0.454 267 T N 4.598 119.170 114.554 0.031 0.000 2.824 267 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 267 T C -0.397 174.280 174.700 -0.037 0.000 0.993 267 T CA -0.697 61.403 62.100 0.001 0.000 0.967 267 T CB 1.282 70.119 68.868 -0.051 0.000 0.960 267 T HN 0.426 nan 8.240 nan 0.000 0.441 268 M N 2.575 122.157 119.600 -0.031 0.000 2.181 268 M HA 0.369 4.849 4.480 -0.000 0.000 0.323 268 M C -0.390 175.824 176.300 -0.143 0.000 1.004 268 M CA -0.638 54.573 55.300 -0.147 0.000 0.941 268 M CB 1.854 34.343 32.600 -0.185 0.000 1.579 268 M HN 0.412 nan 8.290 nan 0.000 0.427 269 T N 3.483 117.911 114.554 -0.210 0.000 2.767 269 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 269 T C -0.609 173.934 174.700 -0.262 0.000 0.973 269 T CA -0.199 61.831 62.100 -0.117 0.000 0.996 269 T CB 0.404 69.227 68.868 -0.076 0.000 0.927 269 T HN 0.270 nan 8.240 nan 0.000 0.456 270 F N 1.486 121.359 119.950 -0.128 0.000 2.399 270 F HA 0.274 4.801 4.527 0.000 0.000 0.328 270 F C 2.332 178.076 175.800 -0.094 0.000 1.084 270 F CA -0.803 57.117 58.000 -0.134 0.000 1.053 270 F CB 1.164 40.058 39.000 -0.176 0.000 1.209 270 F HN 0.662 nan 8.300 nan 0.000 0.502 271 T N -1.732 112.866 114.554 0.073 0.000 2.803 271 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 271 T C 0.830 175.550 174.700 0.033 0.000 1.052 271 T CA 1.978 64.092 62.100 0.023 0.000 1.136 271 T CB -0.361 68.511 68.868 0.007 0.000 0.864 271 T HN 0.722 nan 8.240 nan 0.000 0.467 272 N N 0.705 119.438 118.700 0.054 0.000 2.936 272 N HA 0.201 4.941 4.740 -0.000 0.000 0.165 272 N C -0.129 175.388 175.510 0.010 0.000 1.621 272 N CA 0.123 53.187 53.050 0.022 0.000 1.214 272 N CB 0.544 39.032 38.487 0.002 0.000 0.959 272 N HN 0.314 nan 8.380 nan 0.000 0.573 273 S N 1.222 116.900 115.700 -0.038 0.000 2.525 273 S HA 0.654 5.124 4.470 -0.000 0.000 0.290 273 S C -2.752 171.702 174.600 -0.244 0.000 1.152 273 S CA -1.185 56.949 58.200 -0.110 0.000 1.072 273 S CB 0.718 63.860 63.200 -0.098 0.000 1.027 273 S HN 0.178 nan 8.310 nan 0.000 0.500 274 P HA 0.278 nan 4.420 nan 0.000 0.267 274 P C -2.541 174.421 177.300 -0.563 0.000 1.200 274 P CA -0.836 61.675 63.100 -0.982 0.000 0.772 274 P CB -0.403 30.710 31.700 -0.979 0.000 0.855 275 P HA 0.103 nan 4.420 nan 0.000 0.279 275 P C 1.024 178.254 177.300 -0.117 0.000 1.252 275 P CA -0.350 62.624 63.100 -0.210 0.000 0.811 275 P CB 0.162 31.807 31.700 -0.091 0.000 1.035 276 T N -1.556 112.956 114.554 -0.071 0.000 2.597 276 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 276 T C 0.866 175.580 174.700 0.023 0.000 1.053 276 T CA 1.547 63.625 62.100 -0.036 0.000 1.165 276 T CB -1.045 67.798 68.868 -0.041 0.000 0.863 276 T HN 0.611 nan 8.240 nan 0.000 0.427 277 S N 0.964 116.687 115.700 0.038 0.000 2.599 277 S HA 0.739 5.209 4.470 -0.000 0.000 0.294 277 S C -0.968 173.737 174.600 0.175 0.000 1.094 277 S CA -1.237 56.987 58.200 0.040 0.000 0.931 277 S CB 2.122 65.304 63.200 -0.030 0.000 1.093 277 S HN 0.904 nan 8.310 nan 0.000 0.488 278 F N -2.204 117.759 119.950 0.021 0.000 2.708 278 F HA 0.807 5.334 4.527 -0.000 0.000 0.309 278 F C -0.667 175.199 175.800 0.110 0.000 1.120 278 F CA -0.762 57.286 58.000 0.080 0.000 0.978 278 F CB 0.879 39.948 39.000 0.114 0.000 1.283 278 F HN 0.933 nan 8.300 nan 0.000 0.439 279 G N 1.004 109.947 108.800 0.237 0.000 2.643 279 G HA2 0.590 4.550 3.960 -0.000 0.000 0.305 279 G HA3 0.590 4.550 3.960 -0.000 0.000 0.305 279 G C -1.106 173.945 174.900 0.250 0.000 1.387 279 G CA -0.538 44.657 45.100 0.159 0.000 0.982 279 G HN 1.033 nan 8.290 nan 0.000 0.501 280 T N -0.441 114.257 114.554 0.241 0.000 2.927 280 T HA 0.588 4.938 4.350 -0.000 0.000 0.281 280 T C 0.363 175.150 174.700 0.144 0.000 0.998 280 T CA -0.584 61.636 62.100 0.200 0.000 1.019 280 T CB 1.705 70.684 68.868 0.186 0.000 1.061 280 T HN 0.598 nan 8.240 nan 0.000 0.518 281 D N 0.616 121.101 120.400 0.141 0.000 2.398 281 D HA 0.164 4.804 4.640 -0.000 0.000 0.264 281 D C -0.204 176.160 176.300 0.107 0.000 1.263 281 D CA -0.812 53.253 54.000 0.109 0.000 1.037 281 D CB 0.049 40.907 40.800 0.097 0.000 1.101 281 D HN 0.446 nan 8.370 nan 0.000 0.551 282 L N 0.271 121.549 121.223 0.091 0.000 2.260 282 L HA 0.333 4.673 4.340 -0.000 0.000 0.289 282 L C -0.837 176.104 176.870 0.117 0.000 1.057 282 L CA -0.520 54.379 54.840 0.100 0.000 0.811 282 L CB 0.927 43.033 42.059 0.079 0.000 1.184 282 L HN 0.245 nan 8.230 nan 0.000 0.429 283 V N 5.336 125.342 119.914 0.153 0.000 2.667 283 V HA 0.565 4.685 4.120 -0.000 0.000 0.308 283 V C -0.221 176.019 176.094 0.243 0.000 1.048 283 V CA -0.656 61.757 62.300 0.188 0.000 0.928 283 V CB 1.767 33.709 31.823 0.197 0.000 1.004 283 V HN 0.865 nan 8.190 nan 0.000 0.444 284 Q N 3.428 123.373 119.800 0.242 0.000 2.399 284 Q HA 0.815 5.155 4.340 -0.000 0.000 0.276 284 Q C -1.784 174.433 176.000 0.362 0.000 1.098 284 Q CA -0.624 55.308 55.803 0.215 0.000 0.827 284 Q CB 2.822 31.612 28.738 0.086 0.000 1.386 284 Q HN 0.726 nan 8.270 nan 0.000 0.443 285 F N -1.972 118.037 119.950 0.098 0.000 2.688 285 F HA 0.776 5.303 4.527 -0.000 0.000 0.308 285 F C -1.089 174.759 175.800 0.081 0.000 1.117 285 F CA -0.608 57.454 58.000 0.103 0.000 0.976 285 F CB 0.983 40.065 39.000 0.136 0.000 1.291 285 F HN 0.682 nan 8.300 nan 0.000 0.439 286 G N 1.048 109.929 108.800 0.135 0.000 2.453 286 G HA2 0.710 4.670 3.960 -0.000 0.000 0.323 286 G HA3 0.710 4.670 3.960 -0.000 0.000 0.323 286 G C -2.199 172.812 174.900 0.185 0.000 1.198 286 G CA -0.970 44.128 45.100 -0.004 0.000 0.959 286 G HN 1.285 nan 8.290 nan 0.000 0.482 287 Y N -1.201 119.132 120.300 0.054 0.000 2.656 287 Y HA 0.626 5.176 4.550 -0.000 0.000 0.334 287 Y C -1.054 174.921 175.900 0.125 0.000 1.179 287 Y CA -1.724 56.428 58.100 0.086 0.000 1.050 287 Y CB 0.947 39.392 38.460 -0.025 0.000 1.308 287 Y HN 0.475 nan 8.280 nan 0.000 0.456 288 L N 2.935 124.472 121.223 0.525 0.000 2.410 288 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 288 L C 0.921 178.011 176.870 0.367 0.000 1.152 288 L CA 0.028 55.063 54.840 0.326 0.000 0.855 288 L CB 0.577 42.778 42.059 0.237 0.000 1.129 288 L HN 1.013 nan 8.230 nan 0.000 0.463 289 G N 2.146 111.013 108.800 0.112 0.000 2.537 289 G HA2 0.309 4.269 3.960 -0.000 0.000 0.273 289 G HA3 0.309 4.269 3.960 -0.000 0.000 0.273 289 G C -0.605 174.354 174.900 0.097 0.000 1.189 289 G CA -0.360 44.786 45.100 0.077 0.000 0.881 289 G HN 0.581 nan 8.290 nan 0.000 0.535 290 Q N 0.412 120.256 119.800 0.074 0.000 2.261 290 Q HA 0.425 4.765 4.340 -0.000 0.000 0.252 290 Q C -0.134 175.936 176.000 0.116 0.000 0.915 290 Q CA 0.149 55.998 55.803 0.077 0.000 0.915 290 Q CB 0.596 29.351 28.738 0.028 0.000 1.204 290 Q HN 0.642 nan 8.270 nan 0.000 0.421 291 D N 0.000 120.481 120.400 0.135 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 54.124 54.000 0.207 0.000 0.868 291 D CB 0.000 40.996 40.800 0.326 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683