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 3i2x_1_A DATA FIRST_RESID 3 DATA SEQUENCE MDDDLVDAEG NLVENGGTYY LLPHIWAHGG GIETAKTGNE PcPLTVVRSP DATA SEQUENCE NEVSKGEPIR ISSRLRSAFI PRGSLVALGF ANPPScAASP WWTVVDSPQG DATA SEQUENCE PAVKLSQQKL PEKDILVFKF EKVSHSNIHV YKLLYcQHDE EDVKcDQYIG DATA SEQUENCE IHRDRNGNRR LVVTEENPLE LVLLKAKS 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.286 176.300 -0.023 0.000 1.140 3 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 3 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 4 D N 1.496 121.889 120.400 -0.010 0.000 2.473 4 D HA 0.542 5.179 4.640 -0.005 0.000 0.253 4 D C -1.360 174.937 176.300 -0.006 0.000 1.233 4 D CA 0.049 54.039 54.000 -0.016 0.000 0.908 4 D CB 0.760 41.580 40.800 0.033 0.000 1.170 4 D HN 0.577 nan 8.370 nan 0.000 0.558 5 D N 1.692 122.070 120.400 -0.037 0.000 3.078 5 D HA 0.298 4.935 4.640 -0.005 0.000 0.363 5 D C -0.677 175.600 176.300 -0.038 0.000 1.391 5 D CA -0.494 53.496 54.000 -0.016 0.000 0.754 5 D CB 0.604 41.402 40.800 -0.003 0.000 1.238 5 D HN 0.008 nan 8.370 nan 0.000 0.500 6 D N -0.088 120.263 120.400 -0.082 0.000 2.583 6 D HA 0.254 4.891 4.640 -0.005 0.000 0.248 6 D C -0.663 175.552 176.300 -0.142 0.000 1.209 6 D CA -0.704 53.231 54.000 -0.107 0.000 0.848 6 D CB 2.376 43.052 40.800 -0.206 0.000 1.431 6 D HN -0.062 nan 8.370 nan 0.000 0.436 7 L N 0.991 122.113 121.223 -0.168 0.000 2.453 7 L HA 0.194 4.531 4.340 -0.005 0.000 0.272 7 L C -0.286 176.388 176.870 -0.327 0.000 1.182 7 L CA 0.284 54.952 54.840 -0.286 0.000 0.858 7 L CB 0.819 42.633 42.059 -0.408 0.000 1.120 7 L HN 0.116 nan 8.230 nan 0.000 0.474 8 V N 3.158 122.871 119.914 -0.335 0.000 2.588 8 V HA 0.358 4.475 4.120 -0.005 0.000 0.304 8 V C -0.358 175.568 176.094 -0.279 0.000 1.042 8 V CA -1.178 60.864 62.300 -0.429 0.000 0.877 8 V CB 1.818 33.099 31.823 -0.904 0.000 0.996 8 V HN 0.829 nan 8.190 nan 0.000 0.425 9 D N 4.154 124.402 120.400 -0.255 0.000 2.398 9 D HA 0.256 4.893 4.640 -0.005 0.000 0.247 9 D C 1.224 177.529 176.300 0.008 0.000 1.227 9 D CA 0.002 53.919 54.000 -0.138 0.000 0.980 9 D CB 1.518 42.285 40.800 -0.054 0.000 1.106 9 D HN 0.546 nan 8.370 nan 0.000 0.493 10 A N -0.052 122.805 122.820 0.063 0.000 2.272 10 A HA -0.166 4.151 4.320 -0.005 0.000 0.213 10 A C 1.511 179.134 177.584 0.064 0.000 1.183 10 A CA 1.223 53.298 52.037 0.064 0.000 0.719 10 A CB -0.648 18.400 19.000 0.081 0.000 0.771 10 A HN 0.671 nan 8.150 nan 0.000 0.484 11 E N -2.387 117.857 120.200 0.074 0.000 2.562 11 E HA 0.331 4.678 4.350 -0.005 0.000 0.214 11 E C 0.857 177.485 176.600 0.047 0.000 0.979 11 E CA 0.273 56.712 56.400 0.064 0.000 1.002 11 E CB 0.477 30.225 29.700 0.080 0.000 1.048 11 E HN 0.650 nan 8.360 nan 0.000 0.488 12 G N 1.946 110.768 108.800 0.036 0.000 2.131 12 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.223 12 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.223 12 G C -0.416 174.465 174.900 -0.031 0.000 0.990 12 G CA -0.349 44.760 45.100 0.015 0.000 0.671 12 G HN 0.139 nan 8.290 nan 0.000 0.521 13 N N 0.209 118.892 118.700 -0.028 0.000 2.321 13 N HA 0.554 5.291 4.740 -0.005 0.000 0.299 13 N C 0.592 176.049 175.510 -0.089 0.000 1.048 13 N CA -0.670 52.361 53.050 -0.030 0.000 0.836 13 N CB 1.606 40.123 38.487 0.051 0.000 1.269 13 N HN 0.215 nan 8.380 nan 0.000 0.486 14 L N 0.900 122.033 121.223 -0.151 0.000 2.573 14 L HA -0.023 4.314 4.340 -0.005 0.000 0.290 14 L C 0.438 177.279 176.870 -0.048 0.000 1.247 14 L CA -0.019 54.681 54.840 -0.234 0.000 0.876 14 L CB 0.055 41.764 42.059 -0.584 0.000 1.123 14 L HN 0.153 nan 8.230 nan 0.000 0.505 15 V N 3.089 122.920 119.914 -0.138 0.000 2.637 15 V HA 0.009 4.126 4.120 -0.005 0.000 0.296 15 V C 0.451 176.647 176.094 0.170 0.000 1.046 15 V CA -0.404 61.772 62.300 -0.206 0.000 1.066 15 V CB 0.835 32.371 31.823 -0.477 0.000 0.968 15 V HN 0.685 nan 8.190 nan 0.000 0.483 16 E N 3.648 124.048 120.200 0.333 0.000 2.217 16 E HA 0.093 4.440 4.350 -0.005 0.000 0.279 16 E C -0.084 176.606 176.600 0.149 0.000 1.068 16 E CA -0.419 56.121 56.400 0.234 0.000 0.882 16 E CB 0.333 30.153 29.700 0.199 0.000 1.039 16 E HN 0.550 nan 8.360 nan 0.000 0.418 17 N N 2.286 121.018 118.700 0.052 0.000 2.434 17 N HA -0.008 4.729 4.740 -0.005 0.000 0.268 17 N C 0.737 176.267 175.510 0.033 0.000 1.256 17 N CA 1.318 54.385 53.050 0.028 0.000 0.914 17 N CB 0.466 38.940 38.487 -0.021 0.000 1.088 17 N HN 0.736 nan 8.380 nan 0.000 0.478 18 G N 1.466 110.307 108.800 0.068 0.000 2.176 18 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.232 18 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.232 18 G C 0.451 175.402 174.900 0.084 0.000 0.986 18 G CA 0.049 45.200 45.100 0.084 0.000 0.643 18 G HN 0.909 nan 8.290 nan 0.000 0.522 19 G N -0.454 108.411 108.800 0.108 0.000 2.547 19 G HA2 0.683 4.640 3.960 -0.005 0.000 0.291 19 G HA3 0.683 4.640 3.960 -0.005 0.000 0.291 19 G C 0.350 175.275 174.900 0.043 0.000 1.211 19 G CA 0.571 45.709 45.100 0.063 0.000 0.950 19 G HN 1.284 nan 8.290 nan 0.000 0.504 20 T N -1.734 112.744 114.554 -0.126 0.000 2.733 20 T HA 0.580 4.927 4.350 -0.005 0.000 0.294 20 T C -1.131 173.370 174.700 -0.332 0.000 0.956 20 T CA -0.418 61.574 62.100 -0.179 0.000 0.987 20 T CB 0.531 69.262 68.868 -0.228 0.000 0.920 20 T HN 0.328 nan 8.240 nan 0.000 0.470 21 Y N 1.724 121.936 120.300 -0.148 0.000 2.373 21 Y HA 0.412 4.959 4.550 -0.005 0.000 0.336 21 Y C -0.412 175.449 175.900 -0.065 0.000 0.979 21 Y CA -1.502 56.539 58.100 -0.098 0.000 1.080 21 Y CB 1.583 40.010 38.460 -0.056 0.000 1.190 21 Y HN 0.642 nan 8.280 nan 0.000 0.446 22 Y N 3.280 123.677 120.300 0.163 0.000 2.425 22 Y HA 0.196 4.744 4.550 -0.004 0.000 0.331 22 Y C -0.241 175.748 175.900 0.149 0.000 1.157 22 Y CA -0.240 57.946 58.100 0.143 0.000 1.372 22 Y CB 0.365 38.899 38.460 0.123 0.000 1.253 22 Y HN 0.366 nan 8.280 nan 0.000 0.536 23 L N 5.273 126.692 121.223 0.328 0.000 2.302 23 L HA 0.298 4.635 4.340 -0.005 0.000 0.285 23 L C -0.514 176.495 176.870 0.231 0.000 1.090 23 L CA 0.344 55.340 54.840 0.260 0.000 0.866 23 L CB -0.267 41.959 42.059 0.279 0.000 1.244 23 L HN 0.478 nan 8.230 nan 0.000 0.435 24 L N 5.357 126.690 121.223 0.184 0.000 2.334 24 L HA 0.672 5.009 4.340 -0.005 0.000 0.270 24 L C -2.067 174.858 176.870 0.092 0.000 1.018 24 L CA -1.899 53.015 54.840 0.124 0.000 0.811 24 L CB 1.952 44.061 42.059 0.082 0.000 1.271 24 L HN 0.345 nan 8.230 nan 0.000 0.443 25 P HA 0.059 nan 4.420 nan 0.000 0.279 25 P C -0.458 176.830 177.300 -0.019 0.000 1.252 25 P CA -0.222 62.907 63.100 0.048 0.000 0.811 25 P CB 0.872 32.605 31.700 0.055 0.000 1.035 26 H N 0.818 119.833 119.070 -0.091 0.000 2.539 26 H HA 0.204 4.757 4.556 -0.005 0.000 0.267 26 H C 0.327 175.541 175.328 -0.190 0.000 0.982 26 H CA -0.144 55.835 56.048 -0.116 0.000 1.146 26 H CB -0.002 29.747 29.762 -0.022 0.000 1.382 26 H HN 0.264 nan 8.280 nan 0.000 0.577 27 I N -3.327 117.149 120.570 -0.157 0.000 3.145 27 I HA 0.191 4.358 4.170 -0.005 0.000 0.313 27 I C -0.126 175.854 176.117 -0.229 0.000 1.122 27 I CA -1.170 60.015 61.300 -0.190 0.000 0.987 27 I CB 1.334 39.337 38.000 0.006 0.000 1.236 27 I HN 0.022 nan 8.210 nan 0.000 0.453 28 W N 0.859 122.139 121.300 -0.034 0.000 3.186 28 W HA 0.346 5.005 4.660 -0.001 0.000 0.281 28 W C 1.998 178.457 176.519 -0.099 0.000 1.188 28 W CA 0.171 57.483 57.345 -0.054 0.000 1.927 28 W CB -0.234 29.187 29.460 -0.065 0.000 1.328 28 W HN 0.533 nan 8.180 nan 0.000 0.514 29 A N 0.483 123.357 122.820 0.090 0.000 2.081 29 A HA -0.071 4.246 4.320 -0.005 0.000 0.213 29 A C -0.249 177.262 177.584 -0.122 0.000 1.374 29 A CA 0.924 52.919 52.037 -0.071 0.000 1.203 29 A CB -1.258 17.651 19.000 -0.152 0.000 0.786 29 A HN 0.403 nan 8.150 nan 0.000 0.535 30 H N -0.317 118.821 119.070 0.114 0.000 2.591 30 H HA 0.428 4.981 4.556 -0.005 0.000 0.241 30 H C 0.822 176.192 175.328 0.069 0.000 1.292 30 H CA 0.175 56.264 56.048 0.069 0.000 1.022 30 H CB -0.130 29.658 29.762 0.044 0.000 1.875 30 H HN 0.734 nan 8.280 nan 0.000 0.570 31 G N -0.728 108.181 108.800 0.182 0.000 2.619 31 G HA2 0.087 4.044 3.960 -0.005 0.000 0.686 31 G HA3 0.087 4.044 3.960 -0.005 0.000 0.686 31 G C 0.121 175.104 174.900 0.138 0.000 1.256 31 G CA -0.473 44.708 45.100 0.135 0.000 0.826 31 G HN 0.614 nan 8.290 nan 0.000 0.619 32 G N -0.582 108.288 108.800 0.117 0.000 3.039 32 G HA2 0.923 4.880 3.960 -0.005 0.000 0.159 32 G HA3 0.923 4.880 3.960 -0.005 0.000 0.159 32 G C 0.997 175.969 174.900 0.119 0.000 1.284 32 G CA 0.384 45.556 45.100 0.120 0.000 0.996 32 G HN 1.830 nan 8.290 nan 0.000 0.592 33 G N -1.267 107.604 108.800 0.119 0.000 2.570 33 G HA2 0.403 4.360 3.960 -0.005 0.000 0.276 33 G HA3 0.403 4.360 3.960 -0.005 0.000 0.276 33 G C -0.333 174.671 174.900 0.174 0.000 1.346 33 G CA -0.414 44.780 45.100 0.156 0.000 1.034 33 G HN 0.321 nan 8.290 nan 0.000 0.512 34 I N 0.652 121.361 120.570 0.232 0.000 2.336 34 I HA 0.379 4.546 4.170 -0.005 0.000 0.292 34 I C 0.368 176.666 176.117 0.303 0.000 0.991 34 I CA -0.138 61.302 61.300 0.233 0.000 1.227 34 I CB 0.931 39.090 38.000 0.264 0.000 1.366 34 I HN 0.643 nan 8.210 nan 0.000 0.466 35 E N 3.131 123.455 120.200 0.206 0.000 2.549 35 E HA 0.573 4.920 4.350 -0.005 0.000 0.200 35 E C -0.346 176.260 176.600 0.010 0.000 0.732 35 E CA -0.649 55.828 56.400 0.129 0.000 0.987 35 E CB 1.334 31.053 29.700 0.031 0.000 1.810 35 E HN 0.650 nan 8.360 nan 0.000 0.377 36 T N -2.039 112.406 114.554 -0.182 0.000 2.883 36 T HA 0.872 5.218 4.350 -0.005 0.000 0.284 36 T C -0.922 173.704 174.700 -0.125 0.000 1.041 36 T CA -0.757 61.210 62.100 -0.222 0.000 1.007 36 T CB 1.696 70.331 68.868 -0.388 0.000 1.220 36 T HN 0.619 nan 8.240 nan 0.000 0.552 37 A N 0.645 123.402 122.820 -0.104 0.000 2.573 37 A HA 0.616 4.933 4.320 -0.005 0.000 0.299 37 A C -0.996 176.555 177.584 -0.056 0.000 1.060 37 A CA -0.922 51.075 52.037 -0.067 0.000 0.736 37 A CB 1.161 20.135 19.000 -0.044 0.000 1.280 37 A HN 0.947 nan 8.150 nan 0.000 0.401 38 K N 2.020 122.393 120.400 -0.045 0.000 2.263 38 K HA 0.505 4.822 4.320 -0.005 0.000 0.282 38 K C 0.051 176.637 176.600 -0.022 0.000 1.089 38 K CA 0.351 56.618 56.287 -0.034 0.000 0.907 38 K CB 0.355 32.837 32.500 -0.031 0.000 1.148 38 K HN 0.888 nan 8.250 nan 0.000 0.470 39 T N 0.781 115.325 114.554 -0.017 0.000 2.912 39 T HA 0.681 5.028 4.350 -0.005 0.000 0.288 39 T C 0.818 175.516 174.700 -0.003 0.000 1.030 39 T CA 0.024 62.120 62.100 -0.008 0.000 1.020 39 T CB 1.745 70.612 68.868 -0.003 0.000 1.056 39 T HN 0.731 nan 8.240 nan 0.000 0.480 40 G N 2.789 111.589 108.800 0.001 0.000 2.574 40 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.301 40 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.301 40 G C 0.171 175.071 174.900 0.000 0.000 1.166 40 G CA 0.494 45.595 45.100 0.002 0.000 0.971 40 G HN 1.053 nan 8.290 nan 0.000 0.542 41 N N 2.221 120.921 118.700 0.000 0.000 2.599 41 N HA 0.378 5.115 4.740 -0.005 0.000 0.309 41 N C -0.863 174.646 175.510 -0.001 0.000 1.743 41 N CA 0.103 53.153 53.050 -0.000 0.000 0.918 41 N CB 0.475 38.963 38.487 0.001 0.000 1.339 41 N HN 0.621 nan 8.380 nan 0.000 0.493 42 E N 0.245 120.443 120.200 -0.003 0.000 2.216 42 E HA 0.228 4.575 4.350 -0.005 0.000 0.279 42 E C -1.613 174.983 176.600 -0.007 0.000 0.997 42 E CA -1.830 54.568 56.400 -0.004 0.000 0.817 42 E CB 1.392 31.087 29.700 -0.007 0.000 1.096 42 E HN 0.178 nan 8.360 nan 0.000 0.393 43 P HA -0.043 nan 4.420 nan 0.000 0.242 43 P C -0.146 177.145 177.300 -0.014 0.000 1.197 43 P CA 0.354 63.450 63.100 -0.007 0.000 0.765 43 P CB -0.102 31.596 31.700 -0.004 0.000 0.936 44 c N -4.699 113.890 118.600 -0.018 0.000 3.312 44 c HA 0.464 5.030 4.570 -0.005 0.000 0.332 44 c C -3.121 170.945 174.090 -0.040 0.000 1.340 44 c CA -2.775 53.536 56.329 -0.030 0.000 1.265 44 c CB 0.779 43.272 42.510 -0.029 0.000 1.563 44 c HN -0.172 nan 8.230 nan 0.000 0.471 45 P HA 0.202 nan 4.420 nan 0.000 0.263 45 P C 0.391 177.644 177.300 -0.079 0.000 1.345 45 P CA 0.578 63.631 63.100 -0.079 0.000 1.119 45 P CB -0.131 31.498 31.700 -0.118 0.000 1.363 46 L N 1.012 122.208 121.223 -0.045 0.000 2.585 46 L HA 0.097 4.434 4.340 -0.005 0.000 0.226 46 L C 0.608 177.462 176.870 -0.026 0.000 1.113 46 L CA 0.531 55.359 54.840 -0.020 0.000 0.876 46 L CB 0.075 42.135 42.059 0.002 0.000 1.072 46 L HN 0.176 nan 8.230 nan 0.000 0.468 47 T N 0.854 115.380 114.554 -0.047 0.000 2.771 47 T HA 0.305 4.652 4.350 -0.005 0.000 0.291 47 T C 0.056 174.703 174.700 -0.087 0.000 0.954 47 T CA -0.217 61.850 62.100 -0.056 0.000 1.045 47 T CB 2.149 70.994 68.868 -0.038 0.000 0.917 47 T HN -0.257 nan 8.240 nan 0.000 0.484 48 V N 5.587 125.419 119.914 -0.138 0.000 2.408 48 V HA 0.479 4.596 4.120 -0.005 0.000 0.267 48 V C 0.491 176.495 176.094 -0.150 0.000 1.047 48 V CA -0.367 61.809 62.300 -0.208 0.000 0.937 48 V CB 0.342 31.797 31.823 -0.612 0.000 0.999 48 V HN 0.792 nan 8.190 nan 0.000 0.472 49 V N 2.887 122.755 119.914 -0.076 0.000 3.156 49 V HA 0.715 4.831 4.120 -0.005 0.000 0.311 49 V C -0.379 175.720 176.094 0.009 0.000 1.208 49 V CA -1.391 60.890 62.300 -0.032 0.000 1.063 49 V CB 2.088 33.901 31.823 -0.018 0.000 1.098 49 V HN 0.789 nan 8.190 nan 0.000 0.452 50 R N 1.053 121.570 120.500 0.029 0.000 2.349 50 R HA 0.563 4.900 4.340 -0.005 0.000 0.299 50 R C 0.268 176.601 176.300 0.056 0.000 1.027 50 R CA 0.077 56.213 56.100 0.060 0.000 0.958 50 R CB 1.431 31.772 30.300 0.068 0.000 1.047 50 R HN 1.092 nan 8.270 nan 0.000 0.468 51 S N 4.048 119.792 115.700 0.072 0.000 2.558 51 S HA 0.069 4.536 4.470 -0.005 0.000 0.293 51 S C -1.561 173.072 174.600 0.055 0.000 1.292 51 S CA -1.082 57.155 58.200 0.061 0.000 1.063 51 S CB 0.711 63.954 63.200 0.073 0.000 0.831 51 S HN 0.655 nan 8.310 nan 0.000 0.499 52 P HA 0.155 nan 4.420 nan 0.000 0.256 52 P C -0.598 176.726 177.300 0.040 0.000 1.384 52 P CA -0.034 63.088 63.100 0.037 0.000 0.879 52 P CB -0.370 31.343 31.700 0.022 0.000 1.403 53 N N 0.788 119.516 118.700 0.047 0.000 2.524 53 N HA 0.105 4.842 4.740 -0.005 0.000 0.261 53 N C 0.675 176.222 175.510 0.061 0.000 0.998 53 N CA -0.290 52.785 53.050 0.043 0.000 0.915 53 N CB 1.070 39.577 38.487 0.032 0.000 1.187 53 N HN -0.338 nan 8.380 nan 0.000 0.507 54 E N 1.216 121.456 120.200 0.066 0.000 2.331 54 E HA -0.107 4.240 4.350 -0.005 0.000 0.199 54 E C 1.313 177.972 176.600 0.098 0.000 1.008 54 E CA 1.070 57.529 56.400 0.099 0.000 0.843 54 E CB 0.163 29.915 29.700 0.087 0.000 0.761 54 E HN 0.570 nan 8.360 nan 0.000 0.507 55 V N -2.730 117.212 119.914 0.047 0.000 3.342 55 V HA 0.276 4.393 4.120 -0.005 0.000 0.322 55 V C 0.344 176.456 176.094 0.029 0.000 1.370 55 V CA -0.398 61.916 62.300 0.025 0.000 1.170 55 V CB 0.424 32.236 31.823 -0.020 0.000 1.101 55 V HN -0.117 nan 8.190 nan 0.000 0.442 56 S N 0.491 116.218 115.700 0.045 0.000 2.565 56 S HA 0.491 4.958 4.470 -0.005 0.000 0.290 56 S C 0.618 175.224 174.600 0.010 0.000 1.150 56 S CA -0.641 57.575 58.200 0.026 0.000 1.058 56 S CB 1.978 65.203 63.200 0.042 0.000 1.032 56 S HN 0.460 nan 8.310 nan 0.000 0.510 57 K N 1.378 121.728 120.400 -0.082 0.000 2.400 57 K HA 0.236 4.553 4.320 -0.005 0.000 0.194 57 K C 1.174 177.762 176.600 -0.020 0.000 1.033 57 K CA 0.399 56.539 56.287 -0.245 0.000 1.021 57 K CB -0.064 31.935 32.500 -0.835 0.000 0.808 57 K HN 0.922 nan 8.250 nan 0.000 0.505 58 G N 1.525 110.385 108.800 0.101 0.000 2.632 58 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.224 58 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.224 58 G C -0.978 174.131 174.900 0.347 0.000 1.341 58 G CA -0.743 44.488 45.100 0.219 0.000 0.880 58 G HN 0.125 nan 8.290 nan 0.000 0.566 59 E N 1.915 122.335 120.200 0.366 0.000 2.283 59 E HA 0.360 4.707 4.350 -0.005 0.000 0.278 59 E C -2.016 174.784 176.600 0.333 0.000 1.027 59 E CA -1.352 55.269 56.400 0.369 0.000 0.843 59 E CB 1.561 31.540 29.700 0.465 0.000 1.062 59 E HN 0.351 nan 8.360 nan 0.000 0.401 60 P HA 0.151 nan 4.420 nan 0.000 0.275 60 P C -0.245 177.022 177.300 -0.055 0.000 1.276 60 P CA -0.099 62.866 63.100 -0.226 0.000 0.782 60 P CB 0.304 31.789 31.700 -0.357 0.000 0.851 61 I N 3.862 124.400 120.570 -0.053 0.000 2.499 61 I HA 0.359 4.526 4.170 -0.005 0.000 0.296 61 I C 1.143 177.178 176.117 -0.136 0.000 0.992 61 I CA -0.840 60.393 61.300 -0.112 0.000 1.297 61 I CB 0.680 38.598 38.000 -0.137 0.000 1.410 61 I HN 0.234 nan 8.210 nan 0.000 0.507 62 R N 5.075 125.452 120.500 -0.205 0.000 2.312 62 R HA 0.604 4.941 4.340 -0.005 0.000 0.311 62 R C -0.722 175.572 176.300 -0.010 0.000 1.004 62 R CA -0.633 55.416 56.100 -0.084 0.000 0.902 62 R CB 1.688 31.930 30.300 -0.097 0.000 1.073 62 R HN 0.467 nan 8.270 nan 0.000 0.457 63 I N 1.794 122.410 120.570 0.077 0.000 2.405 63 I HA 0.215 4.382 4.170 -0.005 0.000 0.280 63 I C -0.198 175.976 176.117 0.096 0.000 1.027 63 I CA -0.175 61.171 61.300 0.077 0.000 1.161 63 I CB 1.219 39.252 38.000 0.055 0.000 1.300 63 I HN 0.439 nan 8.210 nan 0.000 0.463 64 S N 2.840 118.594 115.700 0.090 0.000 2.532 64 S HA 0.407 4.874 4.470 -0.005 0.000 0.301 64 S C 0.868 175.433 174.600 -0.058 0.000 1.083 64 S CA -0.269 57.933 58.200 0.003 0.000 1.025 64 S CB 1.988 65.162 63.200 -0.044 0.000 1.056 64 S HN 0.563 nan 8.310 nan 0.000 0.494 65 S N 2.237 117.907 115.700 -0.050 0.000 2.528 65 S HA 0.208 4.675 4.470 -0.005 0.000 0.219 65 S C 0.609 175.153 174.600 -0.093 0.000 0.985 65 S CA -0.050 58.117 58.200 -0.055 0.000 0.914 65 S CB -0.233 62.949 63.200 -0.031 0.000 0.776 65 S HN 0.781 nan 8.310 nan 0.000 0.526 66 R N -0.029 120.396 120.500 -0.125 0.000 3.758 66 R HA -0.161 4.176 4.340 -0.005 0.000 0.299 66 R C -0.773 175.467 176.300 -0.100 0.000 1.182 66 R CA 0.520 56.530 56.100 -0.150 0.000 0.809 66 R CB -2.154 28.022 30.300 -0.207 0.000 1.249 66 R HN 0.360 nan 8.270 nan 0.000 0.497 67 L N -0.795 120.383 121.223 -0.075 0.000 2.256 67 L HA 0.482 4.819 4.340 -0.005 0.000 0.261 67 L C 0.854 177.692 176.870 -0.054 0.000 1.022 67 L CA -1.044 53.761 54.840 -0.058 0.000 0.828 67 L CB 1.248 43.280 42.059 -0.045 0.000 1.374 67 L HN -0.033 nan 8.230 nan 0.000 0.436 68 R N 0.349 120.820 120.500 -0.048 0.000 4.518 68 R HA 0.282 4.618 4.340 -0.005 0.000 0.243 68 R C -0.701 175.564 176.300 -0.059 0.000 1.720 68 R CA -0.061 56.008 56.100 -0.051 0.000 1.526 68 R CB 0.455 30.730 30.300 -0.043 0.000 1.425 68 R HN 0.332 nan 8.270 nan 0.000 0.787 69 S N -0.904 114.755 115.700 -0.069 0.000 2.568 69 S HA 0.519 4.986 4.470 -0.005 0.000 0.293 69 S C 0.668 175.162 174.600 -0.178 0.000 1.089 69 S CA -0.536 57.609 58.200 -0.091 0.000 0.945 69 S CB 1.748 64.930 63.200 -0.031 0.000 1.077 69 S HN 0.445 nan 8.310 nan 0.000 0.485 70 A N 2.713 125.312 122.820 -0.368 0.000 2.067 70 A HA 0.368 4.685 4.320 -0.005 0.000 0.217 70 A C 0.116 177.291 177.584 -0.682 0.000 1.156 70 A CA 0.784 52.455 52.037 -0.610 0.000 0.683 70 A CB -0.266 18.167 19.000 -0.945 0.000 0.808 70 A HN 0.654 nan 8.150 nan 0.000 0.455 71 F N -1.986 117.952 119.950 -0.020 0.000 2.746 71 F HA 0.673 5.196 4.527 -0.005 0.000 0.378 71 F C -0.166 175.607 175.800 -0.044 0.000 1.165 71 F CA -1.219 56.759 58.000 -0.037 0.000 1.089 71 F CB 1.228 40.201 39.000 -0.046 0.000 1.439 71 F HN -0.252 nan 8.300 nan 0.000 0.516 72 I N 1.723 122.396 120.570 0.171 0.000 2.476 72 I HA 0.317 4.484 4.170 -0.005 0.000 0.281 72 I C -2.719 173.416 176.117 0.030 0.000 1.040 72 I CA -2.054 59.281 61.300 0.058 0.000 1.094 72 I CB 1.741 39.746 38.000 0.008 0.000 1.219 72 I HN 0.081 nan 8.210 nan 0.000 0.450 73 P HA 0.039 nan 4.420 nan 0.000 0.269 73 P C -0.636 176.674 177.300 0.017 0.000 1.217 73 P CA -0.300 62.814 63.100 0.023 0.000 0.783 73 P CB 0.420 32.137 31.700 0.028 0.000 0.898 74 R N 1.602 122.117 120.500 0.025 0.000 2.643 74 R HA 0.336 4.673 4.340 -0.005 0.000 0.270 74 R C 1.010 177.347 176.300 0.061 0.000 1.061 74 R CA 0.200 56.334 56.100 0.056 0.000 1.107 74 R CB -0.925 29.423 30.300 0.080 0.000 0.999 74 R HN 0.742 nan 8.270 nan 0.000 0.460 75 G N 1.366 110.217 108.800 0.086 0.000 2.245 75 G HA2 -0.393 3.564 3.960 -0.005 0.000 0.264 75 G HA3 -0.393 3.564 3.960 -0.005 0.000 0.264 75 G C 0.162 175.086 174.900 0.040 0.000 0.985 75 G CA 0.538 45.680 45.100 0.069 0.000 0.625 75 G HN 1.034 nan 8.290 nan 0.000 0.536 76 S N 0.393 116.114 115.700 0.035 0.000 2.576 76 S HA 0.652 5.119 4.470 -0.005 0.000 0.276 76 S C 0.603 175.211 174.600 0.014 0.000 1.339 76 S CA -0.676 57.533 58.200 0.016 0.000 1.039 76 S CB 1.586 64.794 63.200 0.013 0.000 0.902 76 S HN 0.618 nan 8.310 nan 0.000 0.516 77 L N 2.045 123.260 121.223 -0.013 0.000 2.452 77 L HA 0.552 4.889 4.340 -0.005 0.000 0.267 77 L C 0.137 177.001 176.870 -0.009 0.000 1.188 77 L CA -0.474 54.352 54.840 -0.024 0.000 0.821 77 L CB 0.882 42.907 42.059 -0.058 0.000 1.102 77 L HN 0.775 nan 8.230 nan 0.000 0.470 78 V N -0.545 119.378 119.914 0.014 0.000 3.178 78 V HA 0.888 5.005 4.120 -0.005 0.000 0.302 78 V C -0.763 175.374 176.094 0.071 0.000 1.262 78 V CA -0.868 61.443 62.300 0.019 0.000 1.030 78 V CB 1.728 33.582 31.823 0.053 0.000 1.074 78 V HN 0.805 nan 8.190 nan 0.000 0.438 79 A N 3.486 126.311 122.820 0.008 0.000 2.317 79 A HA 0.922 5.239 4.320 -0.005 0.000 0.327 79 A C -0.714 176.937 177.584 0.112 0.000 1.178 79 A CA -0.723 51.366 52.037 0.087 0.000 0.817 79 A CB 0.909 19.765 19.000 -0.241 0.000 1.189 79 A HN 1.058 nan 8.150 nan 0.000 0.489 80 L N 2.087 123.214 121.223 -0.160 0.000 2.322 80 L HA 0.790 5.127 4.340 -0.005 0.000 0.281 80 L C 0.526 176.750 176.870 -1.076 0.000 1.014 80 L CA -0.374 54.007 54.840 -0.764 0.000 0.815 80 L CB 2.174 43.256 42.059 -1.628 0.000 1.247 80 L HN 0.843 nan 8.230 nan 0.000 0.421 81 G N 1.471 109.687 108.800 -0.974 0.000 2.733 81 G HA2 0.550 4.507 3.960 -0.005 0.000 0.297 81 G HA3 0.550 4.507 3.960 -0.005 0.000 0.297 81 G C -1.289 173.215 174.900 -0.660 0.000 1.422 81 G CA -0.599 43.890 45.100 -1.019 0.000 0.942 81 G HN 0.255 nan 8.290 nan 0.000 0.510 82 F N 1.799 121.676 119.950 -0.121 0.000 2.541 82 F HA 0.323 4.847 4.527 -0.005 0.000 0.378 82 F C 1.889 177.588 175.800 -0.167 0.000 1.068 82 F CA 0.330 58.298 58.000 -0.052 0.000 1.199 82 F CB 1.406 40.433 39.000 0.046 0.000 1.091 82 F HN 0.622 nan 8.300 nan 0.000 0.555 83 A N 3.399 126.248 122.820 0.048 0.000 1.948 83 A HA -0.186 4.131 4.320 -0.005 0.000 0.220 83 A C 0.975 178.562 177.584 0.004 0.000 1.177 83 A CA 1.441 53.463 52.037 -0.026 0.000 0.636 83 A CB -0.303 18.673 19.000 -0.040 0.000 0.815 83 A HN 0.724 nan 8.150 nan 0.000 0.449 84 N N 0.061 118.793 118.700 0.054 0.000 2.791 84 N HA 0.260 4.997 4.740 -0.005 0.000 0.265 84 N C -3.049 172.459 175.510 -0.003 0.000 1.580 84 N CA -0.932 52.127 53.050 0.016 0.000 0.809 84 N CB 1.066 39.555 38.487 0.003 0.000 1.178 84 N HN 0.367 nan 8.380 nan 0.000 0.499 85 P HA 0.288 nan 4.420 nan 0.000 0.272 85 P C -2.556 174.694 177.300 -0.083 0.000 1.240 85 P CA -0.766 62.321 63.100 -0.022 0.000 0.791 85 P CB 0.002 31.750 31.700 0.079 0.000 0.978 86 P HA 0.052 nan 4.420 nan 0.000 0.266 86 P C 0.036 177.309 177.300 -0.044 0.000 1.195 86 P CA 0.343 63.382 63.100 -0.101 0.000 0.768 86 P CB -0.080 31.551 31.700 -0.114 0.000 0.838 87 S N 1.351 117.029 115.700 -0.036 0.000 3.864 87 S HA 0.151 4.617 4.470 -0.005 0.000 0.202 87 S C 0.718 175.313 174.600 -0.008 0.000 1.402 87 S CA -0.179 58.011 58.200 -0.017 0.000 1.072 87 S CB -1.176 62.014 63.200 -0.017 0.000 1.383 87 S HN 0.737 nan 8.310 nan 0.000 0.458 88 c N -1.473 117.127 118.600 -0.001 0.000 3.961 88 c HA 0.679 5.246 4.570 -0.005 0.000 0.326 88 c C 0.354 174.457 174.090 0.022 0.000 2.639 88 c CA -0.373 55.960 56.329 0.007 0.000 1.490 88 c CB -1.145 41.365 42.510 -0.001 0.000 2.907 88 c HN 0.550 nan 8.230 nan 0.000 0.426 89 A N 1.029 123.868 122.820 0.032 0.000 2.312 89 A HA 0.817 5.134 4.320 -0.005 0.000 0.326 89 A C 1.350 178.974 177.584 0.066 0.000 1.172 89 A CA 0.426 52.497 52.037 0.057 0.000 0.821 89 A CB 1.011 20.057 19.000 0.076 0.000 1.166 89 A HN 1.529 nan 8.150 nan 0.000 0.493 90 A N 1.557 124.425 122.820 0.080 0.000 2.084 90 A HA 0.248 4.565 4.320 -0.005 0.000 0.221 90 A C 1.257 178.907 177.584 0.110 0.000 1.161 90 A CA 2.029 54.118 52.037 0.086 0.000 0.653 90 A CB -0.649 18.406 19.000 0.091 0.000 0.802 90 A HN 2.122 nan 8.150 nan 0.000 0.457 91 S N -3.887 111.889 115.700 0.128 0.000 2.683 91 S HA 0.519 4.986 4.470 -0.005 0.000 0.269 91 S C -2.793 171.850 174.600 0.071 0.000 1.165 91 S CA -0.047 58.239 58.200 0.143 0.000 0.840 91 S CB 1.097 64.476 63.200 0.299 0.000 1.169 91 S HN -0.018 nan 8.310 nan 0.000 0.490 92 P HA 0.285 nan 4.420 nan 0.000 0.264 92 P C -0.503 176.641 177.300 -0.261 0.000 1.259 92 P CA -0.027 62.955 63.100 -0.197 0.000 0.841 92 P CB -0.042 31.424 31.700 -0.392 0.000 1.232 93 W N 0.897 122.311 121.300 0.190 0.000 2.170 93 W HA 0.151 4.809 4.660 -0.004 0.000 0.336 93 W C 0.522 177.262 176.519 0.368 0.000 1.283 93 W CA -0.631 56.817 57.345 0.172 0.000 1.224 93 W CB 0.049 29.572 29.460 0.105 0.000 1.132 93 W HN -0.069 nan 8.180 nan 0.000 0.571 94 W N 1.140 122.609 121.300 0.281 0.000 2.213 94 W HA 0.637 5.293 4.660 -0.006 0.000 0.356 94 W C -0.040 176.722 176.519 0.404 0.000 1.273 94 W CA -1.091 56.404 57.345 0.250 0.000 1.391 94 W CB -0.114 29.397 29.460 0.084 0.000 1.187 94 W HN 0.047 nan 8.180 nan 0.000 0.649 95 T N -0.217 114.675 114.554 0.563 0.000 2.775 95 T HA 0.310 4.657 4.350 -0.005 0.000 0.320 95 T C -1.398 173.413 174.700 0.185 0.000 1.597 95 T CA -0.710 61.593 62.100 0.339 0.000 1.022 95 T CB 1.622 70.628 68.868 0.229 0.000 1.485 95 T HN 0.055 nan 8.240 nan 0.000 0.494 96 V N 2.460 122.383 119.914 0.014 0.000 2.472 96 V HA 0.823 4.940 4.120 -0.005 0.000 0.290 96 V C -0.062 175.997 176.094 -0.059 0.000 1.037 96 V CA -0.527 61.686 62.300 -0.145 0.000 0.908 96 V CB 1.394 32.814 31.823 -0.672 0.000 0.985 96 V HN 0.793 nan 8.190 nan 0.000 0.454 97 V N 0.499 120.382 119.914 -0.052 0.000 3.007 97 V HA 0.642 4.759 4.120 -0.005 0.000 0.311 97 V C -0.528 175.547 176.094 -0.031 0.000 1.120 97 V CA -0.975 61.315 62.300 -0.016 0.000 0.980 97 V CB 2.116 33.943 31.823 0.007 0.000 1.033 97 V HN 0.705 nan 8.190 nan 0.000 0.429 98 D N 2.249 122.641 120.400 -0.014 0.000 2.443 98 D HA 0.417 5.053 4.640 -0.005 0.000 0.239 98 D C -0.005 176.282 176.300 -0.022 0.000 1.136 98 D CA 0.782 54.771 54.000 -0.017 0.000 0.879 98 D CB 1.665 42.463 40.800 -0.004 0.000 1.195 98 D HN 0.904 nan 8.370 nan 0.000 0.443 99 S N 1.324 117.004 115.700 -0.034 0.000 2.564 99 S HA 0.442 4.909 4.470 -0.005 0.000 0.274 99 S C -2.361 172.210 174.600 -0.049 0.000 1.124 99 S CA -1.348 56.829 58.200 -0.038 0.000 0.869 99 S CB 1.944 65.116 63.200 -0.047 0.000 1.105 99 S HN -0.031 nan 8.310 nan 0.000 0.472 100 P HA 0.093 nan 4.420 nan 0.000 0.230 100 P C 0.267 177.509 177.300 -0.096 0.000 1.158 100 P CA 0.706 63.776 63.100 -0.051 0.000 0.769 100 P CB 0.133 31.815 31.700 -0.031 0.000 0.807 101 Q N -0.831 118.882 119.800 -0.145 0.000 2.320 101 Q HA 0.377 4.714 4.340 -0.005 0.000 0.201 101 Q C 1.030 176.893 176.000 -0.227 0.000 0.910 101 Q CA 0.342 55.959 55.803 -0.309 0.000 0.946 101 Q CB -0.163 28.309 28.738 -0.443 0.000 1.062 101 Q HN 0.125 nan 8.270 nan 0.000 0.503 102 G N 0.339 109.065 108.800 -0.123 0.000 2.526 102 G HA2 -0.151 3.805 3.960 -0.005 0.000 0.250 102 G HA3 -0.151 3.805 3.960 -0.005 0.000 0.250 102 G C -2.798 172.061 174.900 -0.068 0.000 1.289 102 G CA -1.270 43.783 45.100 -0.078 0.000 0.947 102 G HN -0.013 nan 8.290 nan 0.000 0.517 103 P HA 0.494 nan 4.420 nan 0.000 0.269 103 P C 0.017 177.253 177.300 -0.107 0.000 1.252 103 P CA 0.930 63.975 63.100 -0.091 0.000 0.780 103 P CB 0.891 32.524 31.700 -0.111 0.000 0.829 104 A N 3.923 126.690 122.820 -0.088 0.000 2.303 104 A HA 0.485 4.801 4.320 -0.005 0.000 0.317 104 A C -0.267 177.281 177.584 -0.061 0.000 1.149 104 A CA -0.557 51.442 52.037 -0.063 0.000 0.822 104 A CB 0.730 19.706 19.000 -0.041 0.000 1.131 104 A HN 0.325 nan 8.150 nan 0.000 0.493 105 V N 3.481 123.373 119.914 -0.037 0.000 2.406 105 V HA 0.382 4.499 4.120 -0.005 0.000 0.272 105 V C 0.161 176.227 176.094 -0.047 0.000 1.043 105 V CA -0.107 62.193 62.300 0.001 0.000 0.915 105 V CB 0.468 32.284 31.823 -0.011 0.000 0.988 105 V HN 0.923 nan 8.190 nan 0.000 0.466 106 K N 4.449 124.858 120.400 0.016 0.000 2.469 106 K HA 0.656 4.973 4.320 -0.005 0.000 0.268 106 K C -1.318 175.335 176.600 0.089 0.000 1.027 106 K CA -0.929 55.364 56.287 0.009 0.000 0.893 106 K CB 2.660 35.172 32.500 0.019 0.000 1.460 106 K HN 0.315 nan 8.250 nan 0.000 0.449 107 L N 0.472 121.749 121.223 0.090 0.000 2.352 107 L HA 0.438 4.775 4.340 -0.005 0.000 0.269 107 L C 0.126 177.064 176.870 0.113 0.000 1.034 107 L CA -0.606 54.325 54.840 0.152 0.000 0.806 107 L CB 1.864 44.010 42.059 0.144 0.000 1.244 107 L HN 0.566 nan 8.230 nan 0.000 0.447 108 S N -0.057 115.720 115.700 0.128 0.000 2.536 108 S HA 0.305 4.772 4.470 -0.005 0.000 0.298 108 S C -0.073 174.577 174.600 0.083 0.000 1.083 108 S CA -0.625 57.633 58.200 0.097 0.000 0.995 108 S CB 1.688 64.952 63.200 0.107 0.000 1.058 108 S HN 0.667 nan 8.310 nan 0.000 0.488 109 Q N 1.523 121.360 119.800 0.061 0.000 2.282 109 Q HA 0.230 4.566 4.340 -0.005 0.000 0.205 109 Q C -0.605 175.427 176.000 0.053 0.000 0.915 109 Q CA 0.118 55.952 55.803 0.051 0.000 0.949 109 Q CB 0.256 29.015 28.738 0.036 0.000 1.035 109 Q HN 0.404 nan 8.270 nan 0.000 0.484 110 Q N 0.945 120.783 119.800 0.064 0.000 2.365 110 Q HA 0.256 4.593 4.340 -0.005 0.000 0.269 110 Q C -1.128 174.917 176.000 0.077 0.000 1.061 110 Q CA -0.519 55.321 55.803 0.061 0.000 0.816 110 Q CB 1.780 30.551 28.738 0.055 0.000 1.325 110 Q HN -0.050 nan 8.270 nan 0.000 0.446 111 K N 3.164 123.605 120.400 0.068 0.000 2.383 111 K HA 0.225 4.542 4.320 -0.005 0.000 0.286 111 K C -0.938 175.705 176.600 0.072 0.000 1.051 111 K CA 0.023 56.356 56.287 0.077 0.000 0.974 111 K CB 0.136 32.673 32.500 0.061 0.000 0.968 111 K HN 0.581 nan 8.250 nan 0.000 0.475 112 L N 6.364 127.641 121.223 0.090 0.000 2.343 112 L HA 0.483 4.820 4.340 -0.005 0.000 0.275 112 L C -1.771 175.127 176.870 0.047 0.000 1.056 112 L CA -2.319 52.565 54.840 0.074 0.000 0.804 112 L CB 1.177 43.298 42.059 0.103 0.000 1.203 112 L HN 0.659 nan 8.230 nan 0.000 0.440 113 P HA 0.100 nan 4.420 nan 0.000 0.286 113 P C 0.287 177.577 177.300 -0.016 0.000 1.269 113 P CA -0.391 62.710 63.100 0.001 0.000 0.787 113 P CB 1.615 33.313 31.700 -0.003 0.000 0.920 114 E N 3.376 123.550 120.200 -0.044 0.000 2.170 114 E HA -0.311 4.036 4.350 -0.005 0.000 0.229 114 E C 1.194 177.753 176.600 -0.069 0.000 1.074 114 E CA 2.259 58.612 56.400 -0.079 0.000 0.930 114 E CB -0.229 29.413 29.700 -0.096 0.000 0.806 114 E HN 0.419 nan 8.360 nan 0.000 0.478 115 K N -0.127 120.235 120.400 -0.063 0.000 2.520 115 K HA -0.177 4.140 4.320 -0.005 0.000 0.198 115 K C 1.157 177.728 176.600 -0.049 0.000 1.045 115 K CA 1.213 57.459 56.287 -0.068 0.000 0.934 115 K CB 0.008 32.466 32.500 -0.070 0.000 0.766 115 K HN 0.256 nan 8.250 nan 0.000 0.483 116 D N -0.295 120.096 120.400 -0.016 0.000 2.355 116 D HA 0.032 4.669 4.640 -0.005 0.000 0.206 116 D C 1.603 177.931 176.300 0.045 0.000 1.010 116 D CA 0.463 54.477 54.000 0.023 0.000 0.875 116 D CB 0.356 41.185 40.800 0.048 0.000 0.966 116 D HN 0.335 nan 8.370 nan 0.000 0.512 117 I N -2.112 118.480 120.570 0.037 0.000 3.172 117 I HA 0.132 4.299 4.170 -0.005 0.000 0.278 117 I C 0.787 176.937 176.117 0.056 0.000 1.174 117 I CA 0.036 61.404 61.300 0.112 0.000 1.445 117 I CB 0.158 38.233 38.000 0.125 0.000 1.175 117 I HN -0.219 nan 8.210 nan 0.000 0.447 118 L N 3.759 124.949 121.223 -0.054 0.000 2.533 118 L HA 0.241 4.578 4.340 -0.005 0.000 0.239 118 L C 0.507 177.294 176.870 -0.139 0.000 1.376 118 L CA 0.126 54.919 54.840 -0.078 0.000 1.240 118 L CB -0.064 41.924 42.059 -0.118 0.000 1.487 118 L HN 0.341 nan 8.230 nan 0.000 0.419 119 V N -2.027 117.723 119.914 -0.274 0.000 3.006 119 V HA 0.480 4.597 4.120 -0.005 0.000 0.357 119 V C -0.078 175.629 176.094 -0.645 0.000 1.377 119 V CA -0.353 61.684 62.300 -0.438 0.000 1.198 119 V CB -1.082 30.541 31.823 -0.334 0.000 1.216 119 V HN 0.184 nan 8.190 nan 0.000 0.520 120 F N 0.467 120.404 119.950 -0.021 0.000 2.561 120 F HA 0.835 5.359 4.527 -0.005 0.000 0.321 120 F C 0.098 175.793 175.800 -0.176 0.000 1.065 120 F CA -0.900 57.043 58.000 -0.095 0.000 0.934 120 F CB 2.192 41.097 39.000 -0.158 0.000 1.215 120 F HN -0.063 nan 8.300 nan 0.000 0.471 121 K N 1.708 122.088 120.400 -0.033 0.000 2.542 121 K HA 0.485 4.802 4.320 -0.005 0.000 0.259 121 K C -1.961 174.547 176.600 -0.154 0.000 0.932 121 K CA -0.564 55.673 56.287 -0.082 0.000 0.820 121 K CB 1.830 34.314 32.500 -0.028 0.000 1.345 121 K HN 0.448 nan 8.250 nan 0.000 0.432 122 F N 1.488 121.466 119.950 0.048 0.000 2.403 122 F HA 0.393 4.917 4.527 -0.005 0.000 0.326 122 F C 0.344 176.256 175.800 0.187 0.000 1.081 122 F CA -0.264 57.782 58.000 0.076 0.000 1.041 122 F CB 1.513 40.408 39.000 -0.174 0.000 1.234 122 F HN 0.460 nan 8.300 nan 0.000 0.503 123 E N 1.799 122.326 120.200 0.546 0.000 2.263 123 E HA 0.158 4.505 4.350 -0.005 0.000 0.268 123 E C -1.110 175.718 176.600 0.380 0.000 0.884 123 E CA -0.928 55.725 56.400 0.421 0.000 0.766 123 E CB 1.310 31.231 29.700 0.368 0.000 1.196 123 E HN 0.528 nan 8.360 nan 0.000 0.416 124 K N 4.150 124.705 120.400 0.260 0.000 2.367 124 K HA 0.037 4.354 4.320 -0.005 0.000 0.275 124 K C -0.726 175.863 176.600 -0.018 0.000 1.125 124 K CA -0.037 56.264 56.287 0.025 0.000 1.133 124 K CB 0.171 32.690 32.500 0.030 0.000 0.875 124 K HN 0.267 nan 8.250 nan 0.000 0.467 125 V N 3.867 123.726 119.914 -0.093 0.000 2.583 125 V HA -0.024 4.093 4.120 -0.005 0.000 0.287 125 V C 0.841 176.887 176.094 -0.081 0.000 1.051 125 V CA -0.063 62.207 62.300 -0.050 0.000 1.010 125 V CB 1.589 33.387 31.823 -0.041 0.000 0.988 125 V HN 0.772 nan 8.190 nan 0.000 0.478 126 S N 3.051 118.733 115.700 -0.030 0.000 2.930 126 S HA 0.052 4.519 4.470 -0.005 0.000 0.257 126 S C 0.448 175.057 174.600 0.015 0.000 1.208 126 S CA -0.082 58.099 58.200 -0.033 0.000 1.233 126 S CB -1.050 62.141 63.200 -0.015 0.000 0.900 126 S HN 0.804 nan 8.310 nan 0.000 0.472 127 H N 0.993 119.980 119.070 -0.138 0.000 2.846 127 H HA 0.322 4.875 4.556 -0.005 0.000 0.278 127 H C -0.644 174.572 175.328 -0.186 0.000 1.117 127 H CA -0.491 55.482 56.048 -0.124 0.000 1.406 127 H CB 0.245 29.910 29.762 -0.162 0.000 1.445 127 H HN 0.123 nan 8.280 nan 0.000 0.469 128 S N 4.977 120.700 115.700 0.038 0.000 2.475 128 S HA 0.150 4.617 4.470 -0.005 0.000 0.281 128 S C 0.542 175.033 174.600 -0.182 0.000 1.198 128 S CA -0.631 57.470 58.200 -0.165 0.000 1.063 128 S CB 0.836 63.978 63.200 -0.096 0.000 0.972 128 S HN 0.920 nan 8.310 nan 0.000 0.486 129 N N 0.508 119.010 118.700 -0.330 0.000 2.565 129 N HA -0.086 4.651 4.740 -0.005 0.000 0.138 129 N C -0.875 174.445 175.510 -0.318 0.000 1.637 129 N CA 0.314 53.217 53.050 -0.245 0.000 3.096 129 N CB -0.624 37.802 38.487 -0.102 0.000 1.450 129 N HN 0.633 nan 8.380 nan 0.000 1.083 130 I N 0.572 120.816 120.570 -0.544 0.000 2.894 130 I HA 0.360 4.527 4.170 -0.005 0.000 0.302 130 I C -0.983 174.798 176.117 -0.559 0.000 1.188 130 I CA -0.605 60.438 61.300 -0.429 0.000 1.014 130 I CB 1.514 39.281 38.000 -0.389 0.000 1.242 130 I HN 0.040 nan 8.210 nan 0.000 0.430 131 H N 4.977 123.854 119.070 -0.322 0.000 2.872 131 H HA 0.469 5.022 4.556 -0.005 0.000 0.273 131 H C -0.852 174.165 175.328 -0.518 0.000 1.205 131 H CA -0.110 55.682 56.048 -0.426 0.000 1.342 131 H CB 0.732 30.338 29.762 -0.260 0.000 1.469 131 H HN 0.195 nan 8.280 nan 0.000 0.487 132 V N 4.980 124.562 119.914 -0.553 0.000 2.394 132 V HA 0.233 4.350 4.120 -0.005 0.000 0.282 132 V C -0.526 175.289 176.094 -0.465 0.000 1.031 132 V CA -0.590 61.458 62.300 -0.419 0.000 0.881 132 V CB 0.287 31.836 31.823 -0.457 0.000 0.982 132 V HN 0.626 nan 8.190 nan 0.000 0.451 133 Y N 2.808 123.117 120.300 0.015 0.000 2.485 133 Y HA 0.568 5.114 4.550 -0.005 0.000 0.345 133 Y C 0.322 176.366 175.900 0.240 0.000 0.998 133 Y CA -0.937 57.245 58.100 0.137 0.000 1.059 133 Y CB 1.904 40.449 38.460 0.141 0.000 1.234 133 Y HN 0.452 nan 8.280 nan 0.000 0.461 134 K N 1.329 121.994 120.400 0.442 0.000 2.132 134 K HA 0.600 4.916 4.320 -0.005 0.000 0.241 134 K C -1.592 175.268 176.600 0.433 0.000 1.000 134 K CA -1.070 55.443 56.287 0.376 0.000 0.911 134 K CB 1.447 34.124 32.500 0.296 0.000 1.093 134 K HN 0.444 nan 8.250 nan 0.000 0.460 135 L N 2.864 124.292 121.223 0.342 0.000 2.319 135 L HA 0.393 4.730 4.340 -0.005 0.000 0.281 135 L C -1.415 175.577 176.870 0.202 0.000 1.005 135 L CA -0.229 54.714 54.840 0.173 0.000 0.828 135 L CB 0.774 42.906 42.059 0.122 0.000 1.227 135 L HN 0.474 nan 8.230 nan 0.000 0.415 136 L N 4.501 125.779 121.223 0.092 0.000 2.344 136 L HA 0.425 4.762 4.340 -0.005 0.000 0.272 136 L C -1.242 175.696 176.870 0.112 0.000 1.035 136 L CA -0.872 53.969 54.840 0.003 0.000 0.807 136 L CB 1.633 43.605 42.059 -0.146 0.000 1.237 136 L HN 0.601 nan 8.230 nan 0.000 0.442 137 Y N 2.369 122.621 120.300 -0.080 0.000 2.328 137 Y HA 0.507 5.054 4.550 -0.005 0.000 0.333 137 Y C -1.018 174.778 175.900 -0.173 0.000 0.958 137 Y CA -1.350 56.663 58.100 -0.146 0.000 1.167 137 Y CB 1.086 39.492 38.460 -0.090 0.000 1.151 137 Y HN 0.495 nan 8.280 nan 0.000 0.470 138 c N 6.796 125.053 118.600 -0.571 0.000 2.516 138 c HA 0.377 4.944 4.570 -0.005 0.000 0.338 138 c C 0.612 174.382 174.090 -0.535 0.000 1.132 138 c CA -0.634 55.367 56.329 -0.547 0.000 1.310 138 c CB 1.470 43.813 42.510 -0.278 0.000 1.898 138 c HN 0.995 nan 8.230 nan 0.000 0.452 139 Q N 0.273 119.757 119.800 -0.526 0.000 2.385 139 Q HA 0.033 4.370 4.340 -0.005 0.000 0.195 139 Q C 1.555 177.440 176.000 -0.191 0.000 0.977 139 Q CA 0.353 55.967 55.803 -0.315 0.000 0.856 139 Q CB -0.201 28.388 28.738 -0.248 0.000 0.986 139 Q HN 0.801 nan 8.270 nan 0.000 0.558 140 H N 1.929 120.863 119.070 -0.227 0.000 2.562 140 H HA -0.088 4.465 4.556 -0.005 0.000 0.289 140 H C -0.185 175.063 175.328 -0.134 0.000 1.059 140 H CA 0.470 56.425 56.048 -0.156 0.000 1.203 140 H CB -0.362 29.314 29.762 -0.142 0.000 1.346 140 H HN 0.248 nan 8.280 nan 0.000 0.611 141 D N 1.110 121.467 120.400 -0.073 0.000 2.296 141 D HA -0.188 4.449 4.640 -0.005 0.000 0.222 141 D C 0.508 176.784 176.300 -0.040 0.000 1.370 141 D CA 1.039 54.997 54.000 -0.069 0.000 0.882 141 D CB 0.384 41.127 40.800 -0.094 0.000 1.267 141 D HN 0.294 nan 8.370 nan 0.000 0.571 142 E N -0.201 119.975 120.200 -0.041 0.000 8.169 142 E HA -0.297 4.049 4.350 -0.005 0.000 0.462 142 E C 0.045 176.635 176.600 -0.017 0.000 0.926 142 E CA 1.376 57.758 56.400 -0.029 0.000 1.605 142 E CB -0.160 29.520 29.700 -0.035 0.000 0.980 142 E HN 0.770 nan 8.360 nan 0.000 0.369 143 E N 0.709 120.900 120.200 -0.014 0.000 2.053 143 E HA -0.331 4.016 4.350 -0.005 0.000 0.198 143 E C 0.089 176.686 176.600 -0.006 0.000 1.351 143 E CA 1.507 57.902 56.400 -0.008 0.000 0.698 143 E CB -0.407 29.287 29.700 -0.009 0.000 1.066 143 E HN 0.514 nan 8.360 nan 0.000 0.327 144 D N -0.938 119.460 120.400 -0.004 0.000 2.058 144 D HA 0.102 4.739 4.640 -0.005 0.000 0.537 144 D C -1.059 175.240 176.300 -0.002 0.000 0.886 144 D CA 0.669 54.668 54.000 -0.002 0.000 1.044 144 D CB 1.481 42.282 40.800 0.000 0.000 1.478 144 D HN 0.199 nan 8.370 nan 0.000 0.480 145 V N 1.233 121.144 119.914 -0.005 0.000 2.817 145 V HA 0.401 4.518 4.120 -0.005 0.000 0.303 145 V C -1.482 174.603 176.094 -0.016 0.000 1.151 145 V CA -0.765 61.529 62.300 -0.010 0.000 0.929 145 V CB 1.992 33.806 31.823 -0.015 0.000 1.030 145 V HN -0.006 nan 8.190 nan 0.000 0.427 146 K N 5.801 126.192 120.400 -0.013 0.000 2.276 146 K HA 0.412 4.729 4.320 -0.005 0.000 0.283 146 K C -0.232 176.343 176.600 -0.041 0.000 1.044 146 K CA -0.321 55.956 56.287 -0.016 0.000 0.944 146 K CB 0.769 33.272 32.500 0.006 0.000 1.012 146 K HN 0.903 nan 8.250 nan 0.000 0.472 147 c N 5.336 123.895 118.600 -0.068 0.000 2.629 147 c HA 0.207 4.774 4.570 -0.005 0.000 0.410 147 c C -0.169 173.819 174.090 -0.170 0.000 1.339 147 c CA -0.205 56.050 56.329 -0.123 0.000 1.810 147 c CB -0.824 41.597 42.510 -0.148 0.000 2.549 147 c HN 0.957 nan 8.230 nan 0.000 0.589 148 D N 4.080 124.370 120.400 -0.183 0.000 2.952 148 D HA 0.124 4.761 4.640 -0.005 0.000 0.373 148 D C -0.493 175.660 176.300 -0.245 0.000 1.360 148 D CA -0.010 53.851 54.000 -0.232 0.000 0.788 148 D CB -0.281 40.522 40.800 0.005 0.000 1.192 148 D HN 0.692 nan 8.370 nan 0.000 0.462 149 Q N 1.226 120.831 119.800 -0.324 0.000 2.560 149 Q HA 0.209 4.546 4.340 -0.005 0.000 0.238 149 Q C -0.944 174.970 176.000 -0.143 0.000 1.079 149 Q CA -0.564 55.171 55.803 -0.113 0.000 0.866 149 Q CB 1.061 29.806 28.738 0.013 0.000 1.153 149 Q HN 0.350 nan 8.270 nan 0.000 0.530 150 Y N 1.316 121.681 120.300 0.109 0.000 2.304 150 Y HA 0.190 4.737 4.550 -0.005 0.000 0.328 150 Y C 0.871 176.844 175.900 0.122 0.000 1.123 150 Y CA -0.652 57.519 58.100 0.117 0.000 1.218 150 Y CB 0.955 39.474 38.460 0.098 0.000 1.207 150 Y HN 0.367 nan 8.280 nan 0.000 0.495 151 I N 3.810 124.550 120.570 0.282 0.000 2.436 151 I HA 0.147 4.314 4.170 -0.005 0.000 0.289 151 I C 0.821 177.050 176.117 0.188 0.000 1.083 151 I CA 0.336 61.762 61.300 0.210 0.000 1.372 151 I CB -0.017 38.112 38.000 0.216 0.000 1.408 151 I HN 0.800 nan 8.210 nan 0.000 0.516 152 G N 7.043 115.930 108.800 0.146 0.000 2.857 152 G HA2 0.755 4.712 3.960 -0.005 0.000 0.217 152 G HA3 0.755 4.712 3.960 -0.005 0.000 0.217 152 G C -0.531 174.430 174.900 0.103 0.000 1.357 152 G CA -0.562 44.610 45.100 0.120 0.000 1.033 152 G HN 0.456 nan 8.290 nan 0.000 0.571 153 I N -0.764 119.861 120.570 0.092 0.000 2.689 153 I HA 0.331 4.498 4.170 -0.005 0.000 0.299 153 I C -1.422 174.768 176.117 0.122 0.000 1.059 153 I CA -0.775 60.578 61.300 0.088 0.000 1.055 153 I CB 2.676 40.710 38.000 0.056 0.000 1.243 153 I HN 0.559 nan 8.210 nan 0.000 0.425 154 H N 5.266 124.343 119.070 0.011 0.000 2.800 154 H HA 0.392 4.945 4.556 -0.005 0.000 0.322 154 H C -0.767 174.562 175.328 0.002 0.000 0.979 154 H CA -0.662 55.390 56.048 0.006 0.000 1.277 154 H CB 1.000 30.765 29.762 0.004 0.000 1.484 154 H HN 0.411 nan 8.280 nan 0.000 0.512 155 R N 3.990 124.248 120.500 -0.403 0.000 2.210 155 R HA 0.166 4.503 4.340 -0.005 0.000 0.338 155 R C -0.519 175.510 176.300 -0.451 0.000 1.062 155 R CA -0.658 55.261 56.100 -0.301 0.000 0.902 155 R CB 0.043 30.238 30.300 -0.174 0.000 1.050 155 R HN 0.760 nan 8.270 nan 0.000 0.461 156 D N 2.757 122.999 120.400 -0.264 0.000 2.414 156 D HA 0.022 4.659 4.640 -0.005 0.000 0.251 156 D C 0.534 176.781 176.300 -0.087 0.000 1.252 156 D CA -0.428 53.485 54.000 -0.145 0.000 0.999 156 D CB 0.629 41.434 40.800 0.008 0.000 1.093 156 D HN 0.410 nan 8.370 nan 0.000 0.515 157 R N -0.620 119.858 120.500 -0.036 0.000 2.159 157 R HA -0.094 4.243 4.340 -0.005 0.000 0.237 157 R C 0.765 177.052 176.300 -0.022 0.000 1.131 157 R CA 1.138 57.223 56.100 -0.025 0.000 0.982 157 R CB -0.583 29.714 30.300 -0.005 0.000 0.868 157 R HN 0.538 nan 8.270 nan 0.000 0.453 158 N N -0.163 118.526 118.700 -0.018 0.000 2.346 158 N HA 0.054 4.791 4.740 -0.005 0.000 0.225 158 N C 0.403 175.902 175.510 -0.018 0.000 1.144 158 N CA 0.154 53.195 53.050 -0.014 0.000 0.837 158 N CB 0.919 39.402 38.487 -0.007 0.000 1.069 158 N HN 0.313 nan 8.380 nan 0.000 0.487 159 G N 0.949 109.731 108.800 -0.030 0.000 2.189 159 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.267 159 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.267 159 G C -0.065 174.818 174.900 -0.029 0.000 0.975 159 G CA -0.204 44.879 45.100 -0.030 0.000 0.644 159 G HN 0.395 nan 8.290 nan 0.000 0.537 160 N N 0.532 119.215 118.700 -0.027 0.000 2.468 160 N HA 0.245 4.982 4.740 -0.005 0.000 0.265 160 N C 0.496 175.991 175.510 -0.024 0.000 1.199 160 N CA 0.158 53.198 53.050 -0.018 0.000 0.928 160 N CB 0.496 38.978 38.487 -0.008 0.000 1.059 160 N HN 0.324 nan 8.380 nan 0.000 0.467 161 R N 2.374 122.868 120.500 -0.009 0.000 2.891 161 R HA 0.133 4.470 4.340 -0.005 0.000 0.248 161 R C 0.129 176.438 176.300 0.015 0.000 1.439 161 R CA -0.284 55.815 56.100 -0.002 0.000 1.288 161 R CB 0.206 30.514 30.300 0.013 0.000 1.212 161 R HN 0.253 nan 8.270 nan 0.000 0.605 162 R N 2.085 122.604 120.500 0.032 0.000 2.438 162 R HA 0.110 4.447 4.340 -0.005 0.000 0.287 162 R C -0.437 175.894 176.300 0.051 0.000 1.077 162 R CA -0.604 55.521 56.100 0.042 0.000 1.034 162 R CB 0.671 31.019 30.300 0.080 0.000 0.993 162 R HN 0.122 nan 8.270 nan 0.000 0.459 163 L N 4.365 125.593 121.223 0.008 0.000 2.283 163 L HA 0.192 4.529 4.340 -0.005 0.000 0.287 163 L C 0.384 177.267 176.870 0.021 0.000 1.073 163 L CA 0.079 54.931 54.840 0.019 0.000 0.822 163 L CB 0.906 42.953 42.059 -0.019 0.000 1.186 163 L HN 0.446 nan 8.230 nan 0.000 0.436 164 V N 1.025 120.966 119.914 0.044 0.000 3.119 164 V HA 0.646 4.763 4.120 -0.005 0.000 0.309 164 V C -0.330 175.788 176.094 0.040 0.000 1.304 164 V CA -0.938 61.370 62.300 0.014 0.000 1.057 164 V CB 2.137 33.954 31.823 -0.009 0.000 1.150 164 V HN 0.085 nan 8.190 nan 0.000 0.474 165 V N 2.161 122.087 119.914 0.019 0.000 2.318 165 V HA 0.580 4.697 4.120 -0.005 0.000 0.271 165 V C 0.435 176.569 176.094 0.066 0.000 1.030 165 V CA 0.579 62.917 62.300 0.063 0.000 0.844 165 V CB 0.393 32.252 31.823 0.060 0.000 1.015 165 V HN 1.216 nan 8.190 nan 0.000 0.460 166 T N 1.001 115.612 114.554 0.096 0.000 2.942 166 T HA 0.521 4.868 4.350 -0.005 0.000 0.289 166 T C 0.166 174.931 174.700 0.109 0.000 1.044 166 T CA -0.825 61.327 62.100 0.086 0.000 1.023 166 T CB 2.315 71.236 68.868 0.088 0.000 1.123 166 T HN 0.525 nan 8.240 nan 0.000 0.512 167 E N 0.274 120.525 120.200 0.086 0.000 2.423 167 E HA 0.263 4.610 4.350 -0.005 0.000 0.198 167 E C -0.151 176.487 176.600 0.063 0.000 1.038 167 E CA -0.060 56.393 56.400 0.088 0.000 1.011 167 E CB 0.402 30.143 29.700 0.069 0.000 1.118 167 E HN 0.604 nan 8.360 nan 0.000 0.451 168 E N 1.156 121.393 120.200 0.061 0.000 2.416 168 E HA 0.045 4.392 4.350 -0.005 0.000 0.280 168 E C -0.989 175.634 176.600 0.038 0.000 1.055 168 E CA -0.638 55.784 56.400 0.037 0.000 0.825 168 E CB 1.254 30.972 29.700 0.030 0.000 1.312 168 E HN 0.227 nan 8.360 nan 0.000 0.452 169 N N 0.047 118.756 118.700 0.016 0.000 2.707 169 N HA -0.125 4.612 4.740 -0.005 0.000 0.253 169 N C -2.522 173.010 175.510 0.037 0.000 0.998 169 N CA 0.300 53.358 53.050 0.012 0.000 0.751 169 N CB -1.544 36.946 38.487 0.004 0.000 0.920 169 N HN 0.197 nan 8.380 nan 0.000 0.539 170 P HA 0.194 nan 4.420 nan 0.000 0.276 170 P C 1.008 178.362 177.300 0.090 0.000 1.230 170 P CA -0.509 62.637 63.100 0.077 0.000 0.776 170 P CB 0.904 32.632 31.700 0.046 0.000 0.888 171 L N 2.460 123.763 121.223 0.132 0.000 2.543 171 L HA 0.020 4.357 4.340 -0.005 0.000 0.285 171 L C 1.065 178.038 176.870 0.172 0.000 1.236 171 L CA 0.960 55.892 54.840 0.152 0.000 0.871 171 L CB -0.346 41.821 42.059 0.181 0.000 1.121 171 L HN 0.391 nan 8.230 nan 0.000 0.501 172 E N 4.434 124.741 120.200 0.179 0.000 2.283 172 E HA 0.523 4.870 4.350 -0.005 0.000 0.258 172 E C -1.247 175.471 176.600 0.196 0.000 0.893 172 E CA -0.401 56.118 56.400 0.199 0.000 0.798 172 E CB 1.894 31.739 29.700 0.243 0.000 1.242 172 E HN 0.395 nan 8.360 nan 0.000 0.414 173 L N 1.523 122.869 121.223 0.205 0.000 2.279 173 L HA 0.727 5.064 4.340 -0.005 0.000 0.262 173 L C -0.303 176.643 176.870 0.128 0.000 1.019 173 L CA -1.406 53.542 54.840 0.181 0.000 0.823 173 L CB 1.761 43.967 42.059 0.246 0.000 1.358 173 L HN 0.258 nan 8.230 nan 0.000 0.432 174 V N -0.760 119.210 119.914 0.094 0.000 2.823 174 V HA 0.586 4.703 4.120 -0.005 0.000 0.312 174 V C -0.763 175.381 176.094 0.083 0.000 1.072 174 V CA -0.788 61.549 62.300 0.061 0.000 0.937 174 V CB 1.965 33.789 31.823 0.002 0.000 1.013 174 V HN 0.562 nan 8.190 nan 0.000 0.430 175 L N 4.433 125.688 121.223 0.054 0.000 2.262 175 L HA 0.564 4.901 4.340 -0.005 0.000 0.288 175 L C -0.672 176.324 176.870 0.209 0.000 1.035 175 L CA -0.488 54.389 54.840 0.062 0.000 0.820 175 L CB 1.386 43.331 42.059 -0.190 0.000 1.204 175 L HN 0.571 nan 8.230 nan 0.000 0.424 176 L N 4.385 125.804 121.223 0.326 0.000 2.287 176 L HA 0.403 4.740 4.340 -0.005 0.000 0.287 176 L C 0.045 177.172 176.870 0.428 0.000 1.022 176 L CA -0.562 54.502 54.840 0.373 0.000 0.814 176 L CB 1.176 43.425 42.059 0.317 0.000 1.217 176 L HN 0.359 nan 8.230 nan 0.000 0.420 177 K N 4.531 125.090 120.400 0.265 0.000 2.416 177 K HA 0.508 4.825 4.320 -0.005 0.000 0.283 177 K C -0.436 176.077 176.600 -0.144 0.000 1.037 177 K CA 0.427 56.521 56.287 -0.322 0.000 0.995 177 K CB 0.513 32.780 32.500 -0.389 0.000 0.938 177 K HN 0.717 nan 8.250 nan 0.000 0.475 178 A N 4.854 127.462 122.820 -0.354 0.000 2.371 178 A HA 0.462 4.779 4.320 -0.005 0.000 0.257 178 A C -0.178 177.318 177.584 -0.147 0.000 1.089 178 A CA -0.396 51.461 52.037 -0.301 0.000 0.794 178 A CB 0.212 18.850 19.000 -0.602 0.000 1.029 178 A HN 0.849 nan 8.150 nan 0.000 0.488 179 K N 0.641 121.028 120.400 -0.022 0.000 2.208 179 K HA 0.703 5.020 4.320 -0.005 0.000 0.241 179 K C -0.415 176.184 176.600 -0.001 0.000 1.087 179 K CA -0.549 55.730 56.287 -0.014 0.000 0.883 179 K CB 0.316 32.831 32.500 0.024 0.000 1.360 179 K HN 0.438 nan 8.250 nan 0.000 0.496 180 S N 0.000 115.701 115.700 0.002 0.000 2.498 180 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 180 S CA 0.000 58.203 58.200 0.006 0.000 1.107 180 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517