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 2bny_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLAMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 S N 0.289 116.046 115.700 0.095 0.000 2.583 2 S HA 0.471 4.941 4.470 0.000 0.000 0.294 2 S C -0.557 174.133 174.600 0.151 0.000 1.121 2 S CA 0.136 58.417 58.200 0.135 0.000 0.910 2 S CB 0.720 64.006 63.200 0.143 0.000 1.102 2 S HN 1.676 nan 8.310 nan 0.000 0.451 3 N N 2.625 121.440 118.700 0.191 0.000 2.187 3 N HA 0.137 4.877 4.740 0.000 0.000 0.212 3 N C -0.238 175.491 175.510 0.366 0.000 1.152 3 N CA -0.187 52.988 53.050 0.207 0.000 0.872 3 N CB -0.042 38.536 38.487 0.152 0.000 1.025 3 N HN 0.401 nan 8.380 nan 0.000 0.514 4 F N 3.159 123.199 119.950 0.150 0.000 2.660 4 F HA 0.408 4.935 4.527 0.000 0.000 0.342 4 F C -0.019 175.874 175.800 0.156 0.000 1.195 4 F CA -0.890 57.178 58.000 0.113 0.000 1.300 4 F CB -0.827 38.119 39.000 -0.089 0.000 1.616 4 F HN -0.005 nan 8.300 nan 0.000 0.592 5 T N -0.476 114.255 114.554 0.296 0.000 2.883 5 T HA 0.479 4.829 4.350 0.000 0.000 0.284 5 T C -0.381 174.555 174.700 0.394 0.000 1.041 5 T CA -1.060 61.143 62.100 0.171 0.000 1.007 5 T CB 1.564 70.523 68.868 0.152 0.000 1.220 5 T HN 0.427 nan 8.240 nan 0.000 0.552 6 Q N 0.333 120.269 119.800 0.226 0.000 2.306 6 Q HA 0.615 4.955 4.340 0.000 0.000 0.241 6 Q C -1.004 175.143 176.000 0.245 0.000 0.948 6 Q CA -0.912 55.025 55.803 0.223 0.000 0.886 6 Q CB 0.560 29.328 28.738 0.050 0.000 1.227 6 Q HN 0.750 nan 8.270 nan 0.000 0.457 7 F N -1.963 117.974 119.950 -0.022 0.000 2.685 7 F HA 0.648 5.175 4.527 -0.000 0.000 0.315 7 F C -1.528 174.210 175.800 -0.103 0.000 1.126 7 F CA -1.661 56.292 58.000 -0.079 0.000 0.950 7 F CB 0.741 39.659 39.000 -0.136 0.000 1.360 7 F HN 0.274 nan 8.300 nan 0.000 0.469 8 V N 3.059 122.986 119.914 0.023 0.000 2.408 8 V HA 0.125 4.245 4.120 0.000 0.000 0.267 8 V C 0.625 176.686 176.094 -0.054 0.000 1.047 8 V CA -0.174 62.067 62.300 -0.098 0.000 0.937 8 V CB 0.762 32.566 31.823 -0.033 0.000 0.999 8 V HN 0.887 nan 8.190 nan 0.000 0.472 9 L N 6.563 127.632 121.223 -0.257 0.000 2.168 9 L HA 0.266 4.606 4.340 0.000 0.000 0.203 9 L C 0.659 177.472 176.870 -0.094 0.000 1.078 9 L CA 1.695 56.447 54.840 -0.147 0.000 0.780 9 L CB 0.511 42.399 42.059 -0.285 0.000 0.939 9 L HN 0.442 nan 8.230 nan 0.000 0.451 10 V N 1.020 120.832 119.914 -0.169 0.000 2.444 10 V HA 0.336 4.456 4.120 0.000 0.000 0.294 10 V C -1.074 174.961 176.094 -0.099 0.000 1.022 10 V CA -0.934 61.294 62.300 -0.120 0.000 0.850 10 V CB 1.428 33.151 31.823 -0.167 0.000 0.992 10 V HN 0.068 nan 8.190 nan 0.000 0.426 11 D N 4.143 124.511 120.400 -0.054 0.000 2.412 11 D HA 0.223 4.863 4.640 0.000 0.000 0.224 11 D C -0.353 175.926 176.300 -0.035 0.000 1.093 11 D CA -0.213 53.762 54.000 -0.043 0.000 0.850 11 D CB 0.731 41.517 40.800 -0.024 0.000 1.046 11 D HN 0.444 nan 8.370 nan 0.000 0.507 12 N N 3.120 121.796 118.700 -0.041 0.000 3.114 12 N HA 0.313 5.053 4.740 0.000 0.000 0.289 12 N C 0.912 176.407 175.510 -0.025 0.000 1.519 12 N CA -0.004 53.028 53.050 -0.030 0.000 1.026 12 N CB 0.994 39.461 38.487 -0.033 0.000 1.306 12 N HN 0.743 nan 8.380 nan 0.000 0.495 13 G N 1.225 110.013 108.800 -0.021 0.000 2.543 13 G HA2 -0.339 3.621 3.960 0.000 0.000 0.286 13 G HA3 -0.339 3.621 3.960 0.000 0.000 0.286 13 G C 0.731 175.618 174.900 -0.021 0.000 1.153 13 G CA 0.254 45.343 45.100 -0.018 0.000 0.968 13 G HN 0.511 nan 8.290 nan 0.000 0.544 14 G N -0.857 107.931 108.800 -0.021 0.000 2.728 14 G HA2 0.504 4.464 3.960 0.000 0.000 0.203 14 G HA3 0.504 4.464 3.960 0.000 0.000 0.203 14 G C 0.711 175.594 174.900 -0.028 0.000 1.073 14 G CA 1.640 46.726 45.100 -0.023 0.000 0.778 14 G HN 1.810 nan 8.290 nan 0.000 0.553 15 T N -2.255 112.283 114.554 -0.026 0.000 2.770 15 T HA 0.552 4.902 4.350 0.000 0.000 0.283 15 T C 0.805 175.486 174.700 -0.032 0.000 0.988 15 T CA 0.193 62.277 62.100 -0.028 0.000 0.957 15 T CB 1.655 70.510 68.868 -0.021 0.000 0.930 15 T HN 1.171 nan 8.240 nan 0.000 0.443 16 G N 2.284 111.060 108.800 -0.041 0.000 2.192 16 G HA2 -0.160 3.800 3.960 0.000 0.000 0.193 16 G HA3 -0.160 3.800 3.960 0.000 0.000 0.193 16 G C -0.353 174.504 174.900 -0.071 0.000 0.999 16 G CA -0.598 44.474 45.100 -0.046 0.000 0.659 16 G HN 0.760 nan 8.290 nan 0.000 0.503 17 D N 0.861 121.215 120.400 -0.076 0.000 2.487 17 D HA 0.369 5.009 4.640 0.000 0.000 0.243 17 D C 0.646 176.853 176.300 -0.155 0.000 1.154 17 D CA 0.349 54.288 54.000 -0.103 0.000 0.876 17 D CB 1.559 42.309 40.800 -0.083 0.000 1.161 17 D HN 0.163 nan 8.370 nan 0.000 0.478 18 V N 3.824 123.601 119.914 -0.229 0.000 2.368 18 V HA 0.204 4.324 4.120 0.000 0.000 0.266 18 V C 0.616 176.505 176.094 -0.341 0.000 1.045 18 V CA -0.212 61.872 62.300 -0.360 0.000 0.899 18 V CB 1.152 32.577 31.823 -0.664 0.000 1.006 18 V HN 0.476 nan 8.190 nan 0.000 0.470 19 T N 4.618 119.002 114.554 -0.283 0.000 2.859 19 T HA 0.554 4.904 4.350 0.000 0.000 0.281 19 T C -0.548 173.969 174.700 -0.305 0.000 1.005 19 T CA -0.348 61.581 62.100 -0.286 0.000 1.025 19 T CB 2.011 70.770 68.868 -0.182 0.000 0.977 19 T HN 0.387 nan 8.240 nan 0.000 0.458 20 V N 2.307 121.961 119.914 -0.433 0.000 2.487 20 V HA 0.821 4.941 4.120 0.000 0.000 0.298 20 V C -0.501 175.499 176.094 -0.157 0.000 1.028 20 V CA -0.551 61.561 62.300 -0.313 0.000 0.860 20 V CB 1.212 32.771 31.823 -0.439 0.000 0.991 20 V HN 1.116 nan 8.190 nan 0.000 0.427 21 A N 7.641 130.468 122.820 0.010 0.000 2.330 21 A HA 0.984 5.304 4.320 0.000 0.000 0.329 21 A C -2.857 174.732 177.584 0.008 0.000 1.135 21 A CA -2.078 49.993 52.037 0.057 0.000 0.817 21 A CB 1.538 20.518 19.000 -0.033 0.000 1.269 21 A HN 0.677 nan 8.150 nan 0.000 0.469 22 P HA 0.050 nan 4.420 nan 0.000 0.267 22 P C 0.585 177.672 177.300 -0.354 0.000 1.200 22 P CA 0.871 63.490 63.100 -0.803 0.000 0.772 22 P CB 0.954 31.794 31.700 -1.433 0.000 0.855 23 S N 1.157 116.740 115.700 -0.195 0.000 3.265 23 S HA 0.153 4.623 4.470 0.000 0.000 0.259 23 S C 0.224 174.858 174.600 0.056 0.000 1.089 23 S CA -0.053 58.125 58.200 -0.037 0.000 0.811 23 S CB -0.019 63.189 63.200 0.013 0.000 0.858 23 S HN 0.528 nan 8.310 nan 0.000 0.452 24 N N -0.949 117.837 118.700 0.143 0.000 2.494 24 N HA 0.487 5.227 4.740 0.000 0.000 0.270 24 N C -2.342 173.326 175.510 0.263 0.000 1.285 24 N CA -0.522 52.639 53.050 0.185 0.000 0.812 24 N CB 1.792 40.346 38.487 0.112 0.000 1.557 24 N HN 0.177 nan 8.380 nan 0.000 0.487 25 F N 1.899 121.835 119.950 -0.024 0.000 2.514 25 F HA 0.504 5.031 4.527 0.000 0.000 0.374 25 F C -1.327 174.391 175.800 -0.137 0.000 1.532 25 F CA -0.569 57.303 58.000 -0.214 0.000 1.082 25 F CB -0.177 38.543 39.000 -0.467 0.000 1.610 25 F HN 0.482 nan 8.300 nan 0.000 0.531 26 A N 1.095 123.985 122.820 0.117 0.000 2.312 26 A HA 0.565 4.885 4.320 0.000 0.000 0.328 26 A C 0.641 178.231 177.584 0.009 0.000 1.158 26 A CA -0.071 51.964 52.037 -0.004 0.000 0.821 26 A CB 0.276 19.281 19.000 0.008 0.000 1.170 26 A HN 0.614 nan 8.150 nan 0.000 0.490 27 N N 0.280 118.949 118.700 -0.051 0.000 2.754 27 N HA -0.211 4.529 4.740 0.000 0.000 0.248 27 N C 0.793 176.303 175.510 0.001 0.000 1.093 27 N CA 0.877 53.910 53.050 -0.029 0.000 0.699 27 N CB -1.105 37.382 38.487 0.000 0.000 1.016 27 N HN 2.006 nan 8.380 nan 0.000 0.552 28 G N -1.469 107.320 108.800 -0.017 0.000 2.168 28 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 28 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 28 G C -0.031 175.010 174.900 0.234 0.000 0.997 28 G CA 0.443 45.603 45.100 0.100 0.000 0.708 28 G HN 0.426 nan 8.290 nan 0.000 0.520 29 V N 0.740 120.799 119.914 0.241 0.000 2.326 29 V HA 0.748 4.868 4.120 0.000 0.000 0.281 29 V C 0.668 176.800 176.094 0.062 0.000 1.015 29 V CA -0.502 61.881 62.300 0.139 0.000 0.823 29 V CB 1.233 33.115 31.823 0.097 0.000 1.009 29 V HN 0.997 nan 8.190 nan 0.000 0.436 30 A N 4.293 126.928 122.820 -0.308 0.000 2.388 30 A HA 0.684 5.004 4.320 0.000 0.000 0.257 30 A C -0.003 177.416 177.584 -0.274 0.000 1.095 30 A CA -0.198 51.333 52.037 -0.843 0.000 0.791 30 A CB 0.570 18.715 19.000 -1.424 0.000 1.029 30 A HN 0.869 nan 8.150 nan 0.000 0.489 31 E N 2.135 122.212 120.200 -0.204 0.000 2.292 31 E HA 0.435 4.785 4.350 0.000 0.000 0.272 31 E C -1.695 174.945 176.600 0.067 0.000 0.881 31 E CA -0.546 55.909 56.400 0.093 0.000 0.754 31 E CB 1.219 30.988 29.700 0.115 0.000 1.201 31 E HN 0.748 nan 8.360 nan 0.000 0.425 32 W N 5.049 126.455 121.300 0.176 0.000 2.736 32 W HA 0.539 5.199 4.660 -0.000 0.000 0.335 32 W C -0.582 175.957 176.519 0.034 0.000 1.059 32 W CA -0.826 56.572 57.345 0.087 0.000 1.226 32 W CB 1.795 31.310 29.460 0.091 0.000 1.416 32 W HN 0.370 nan 8.180 nan 0.000 0.505 33 I N 2.151 122.840 120.570 0.198 0.000 2.619 33 I HA 0.109 4.279 4.170 0.000 0.000 0.292 33 I C 0.480 176.629 176.117 0.054 0.000 1.100 33 I CA -0.757 60.613 61.300 0.116 0.000 1.043 33 I CB 1.834 39.882 38.000 0.081 0.000 1.239 33 I HN 0.302 nan 8.210 nan 0.000 0.420 34 S N 3.503 119.232 115.700 0.049 0.000 2.600 34 S HA 0.358 4.828 4.470 0.000 0.000 0.265 34 S C 0.368 174.972 174.600 0.007 0.000 1.325 34 S CA -0.372 57.826 58.200 -0.004 0.000 1.002 34 S CB 1.523 64.730 63.200 0.012 0.000 0.921 34 S HN 0.631 nan 8.310 nan 0.000 0.554 35 S N 1.323 117.012 115.700 -0.018 0.000 2.608 35 S HA 0.344 4.814 4.470 0.000 0.000 0.261 35 S C 0.330 174.929 174.600 -0.000 0.000 1.314 35 S CA -0.143 58.050 58.200 -0.012 0.000 0.992 35 S CB -0.749 62.435 63.200 -0.025 0.000 0.935 35 S HN 0.888 nan 8.310 nan 0.000 0.564 36 N N -0.320 118.378 118.700 -0.003 0.000 6.901 36 N HA -0.179 4.561 4.740 0.000 0.000 0.422 36 N C -0.869 174.642 175.510 0.002 0.000 0.947 36 N CA 0.751 53.800 53.050 -0.002 0.000 1.386 36 N CB -1.169 37.317 38.487 -0.003 0.000 0.815 36 N HN 0.727 nan 8.380 nan 0.000 0.301 37 S N 0.946 116.645 115.700 -0.002 0.000 3.545 37 S HA -0.183 4.287 4.470 0.000 0.000 0.421 37 S C 1.537 176.137 174.600 0.000 0.000 1.160 37 S CA 0.694 58.892 58.200 -0.003 0.000 1.002 37 S CB 0.391 63.584 63.200 -0.011 0.000 0.703 37 S HN 0.566 nan 8.310 nan 0.000 0.505 38 R N 3.919 124.422 120.500 0.005 0.000 2.159 38 R HA -0.137 4.203 4.340 0.000 0.000 0.237 38 R C 2.235 178.535 176.300 0.001 0.000 1.131 38 R CA 2.142 58.248 56.100 0.011 0.000 0.982 38 R CB -0.943 29.366 30.300 0.016 0.000 0.868 38 R HN 0.744 nan 8.270 nan 0.000 0.453 39 S N -0.777 114.918 115.700 -0.008 0.000 2.447 39 S HA -0.108 4.362 4.470 0.000 0.000 0.233 39 S C 1.286 175.856 174.600 -0.049 0.000 1.006 39 S CA 0.874 59.061 58.200 -0.021 0.000 0.957 39 S CB -0.091 63.098 63.200 -0.019 0.000 0.773 39 S HN 0.571 nan 8.310 nan 0.000 0.507 40 Q N 0.553 120.325 119.800 -0.047 0.000 2.159 40 Q HA 0.524 4.864 4.340 0.000 0.000 0.217 40 Q C 0.163 176.130 176.000 -0.056 0.000 0.818 40 Q CA -0.115 55.642 55.803 -0.077 0.000 1.008 40 Q CB 0.970 29.671 28.738 -0.061 0.000 1.148 40 Q HN 0.635 nan 8.270 nan 0.000 0.491 41 A N 0.350 123.158 122.820 -0.021 0.000 2.286 41 A HA 0.463 4.783 4.320 0.000 0.000 0.286 41 A C -0.981 176.621 177.584 0.030 0.000 1.097 41 A CA -0.290 51.778 52.037 0.052 0.000 0.821 41 A CB 0.304 19.337 19.000 0.055 0.000 1.076 41 A HN 0.173 nan 8.150 nan 0.000 0.490 42 Y N 0.467 120.734 120.300 -0.054 0.000 2.301 42 Y HA 0.489 5.039 4.550 0.000 0.000 0.325 42 Y C 0.665 176.556 175.900 -0.015 0.000 1.203 42 Y CA 0.360 58.427 58.100 -0.054 0.000 1.255 42 Y CB 1.161 39.578 38.460 -0.072 0.000 1.232 42 Y HN 0.685 nan 8.280 nan 0.000 0.501 43 K N 1.446 121.929 120.400 0.138 0.000 2.422 43 K HA 0.804 5.124 4.320 0.000 0.000 0.251 43 K C -2.207 174.500 176.600 0.179 0.000 0.933 43 K CA -0.661 55.716 56.287 0.150 0.000 0.798 43 K CB 1.677 34.244 32.500 0.112 0.000 1.238 43 K HN 0.481 nan 8.250 nan 0.000 0.428 44 V N 2.502 122.573 119.914 0.262 0.000 2.668 44 V HA 0.442 4.562 4.120 0.000 0.000 0.304 44 V C -0.771 175.594 176.094 0.451 0.000 1.071 44 V CA -0.719 61.760 62.300 0.298 0.000 0.894 44 V CB 1.845 33.820 31.823 0.252 0.000 1.008 44 V HN 1.014 nan 8.190 nan 0.000 0.425 45 T N 0.523 115.283 114.554 0.344 0.000 2.907 45 T HA 0.791 5.141 4.350 0.000 0.000 0.292 45 T C -0.831 174.053 174.700 0.306 0.000 1.043 45 T CA -0.751 61.556 62.100 0.345 0.000 1.003 45 T CB 1.844 70.842 68.868 0.217 0.000 1.084 45 T HN 0.905 nan 8.240 nan 0.000 0.483 46 C N 2.256 121.737 119.300 0.300 0.000 2.985 46 C HA 0.944 5.404 4.460 0.000 0.000 0.314 46 C C -1.008 174.059 174.990 0.129 0.000 1.215 46 C CA 0.263 59.421 59.018 0.234 0.000 1.414 46 C CB 0.829 28.762 27.740 0.320 0.000 1.842 46 C HN 1.592 nan 8.230 nan 0.000 0.477 47 S N 2.982 118.750 115.700 0.113 0.000 2.552 47 S HA 0.817 5.287 4.470 0.000 0.000 0.272 47 S C -1.654 172.928 174.600 -0.030 0.000 1.150 47 S CA -0.565 57.663 58.200 0.047 0.000 0.849 47 S CB 1.074 64.305 63.200 0.052 0.000 1.113 47 S HN 1.506 nan 8.310 nan 0.000 0.458 48 V N 1.319 121.158 119.914 -0.126 0.000 2.709 48 V HA 0.877 4.997 4.120 0.000 0.000 0.308 48 V C -0.290 175.689 176.094 -0.191 0.000 1.062 48 V CA -0.924 61.182 62.300 -0.325 0.000 0.901 48 V CB 1.448 32.912 31.823 -0.598 0.000 1.003 48 V HN 1.249 nan 8.190 nan 0.000 0.425 49 R N 2.071 122.466 120.500 -0.176 0.000 2.799 49 R HA 0.752 5.092 4.340 0.000 0.000 0.270 49 R C -1.102 175.136 176.300 -0.103 0.000 1.010 49 R CA -1.039 54.997 56.100 -0.106 0.000 0.916 49 R CB 1.969 32.233 30.300 -0.061 0.000 1.228 49 R HN 0.507 nan 8.270 nan 0.000 0.469 50 Q N 1.326 121.081 119.800 -0.075 0.000 2.490 50 Q HA 0.128 4.468 4.340 0.000 0.000 0.226 50 Q C 0.445 176.419 176.000 -0.044 0.000 1.132 50 Q CA 0.086 55.851 55.803 -0.064 0.000 0.928 50 Q CB 1.001 29.704 28.738 -0.058 0.000 1.299 50 Q HN 0.828 nan 8.270 nan 0.000 0.528 51 S N 1.430 117.108 115.700 -0.037 0.000 2.370 51 S HA -0.126 4.344 4.470 0.000 0.000 0.226 51 S C 0.886 175.478 174.600 -0.014 0.000 1.033 51 S CA 1.024 59.212 58.200 -0.019 0.000 1.011 51 S CB -0.249 62.947 63.200 -0.007 0.000 0.852 51 S HN 0.650 nan 8.310 nan 0.000 0.457 52 S N -0.889 114.800 115.700 -0.017 0.000 2.776 52 S HA 0.820 5.290 4.470 0.000 0.000 0.292 52 S C 0.846 175.432 174.600 -0.023 0.000 1.187 52 S CA -0.388 57.805 58.200 -0.012 0.000 0.834 52 S CB 0.837 64.037 63.200 0.000 0.000 1.199 52 S HN 0.586 nan 8.310 nan 0.000 0.514 53 A N 0.276 123.086 122.820 -0.016 0.000 1.972 53 A HA -0.022 4.298 4.320 0.000 0.000 0.219 53 A C 2.007 179.559 177.584 -0.053 0.000 1.169 53 A CA 1.395 53.416 52.037 -0.027 0.000 0.635 53 A CB -0.770 18.226 19.000 -0.007 0.000 0.810 53 A HN 0.684 nan 8.150 nan 0.000 0.446 54 Q N -0.323 119.457 119.800 -0.034 0.000 2.373 54 Q HA 0.117 4.457 4.340 0.000 0.000 0.210 54 Q C -0.299 175.650 176.000 -0.086 0.000 0.913 54 Q CA 0.359 56.125 55.803 -0.062 0.000 0.911 54 Q CB 0.029 28.801 28.738 0.057 0.000 1.040 54 Q HN 0.593 nan 8.270 nan 0.000 0.521 55 N N 1.029 119.705 118.700 -0.040 0.000 2.319 55 N HA 0.347 5.087 4.740 0.000 0.000 0.305 55 N C -0.546 174.942 175.510 -0.035 0.000 1.103 55 N CA -0.358 52.676 53.050 -0.026 0.000 0.815 55 N CB 1.935 40.428 38.487 0.010 0.000 1.288 55 N HN -0.069 nan 8.380 nan 0.000 0.493 56 R N 0.767 121.252 120.500 -0.026 0.000 2.664 56 R HA 0.432 4.772 4.340 0.000 0.000 0.286 56 R C -0.458 175.835 176.300 -0.012 0.000 0.967 56 R CA -0.657 55.413 56.100 -0.050 0.000 0.933 56 R CB 2.155 32.416 30.300 -0.066 0.000 1.146 56 R HN 0.450 nan 8.270 nan 0.000 0.468 57 K N 2.433 122.796 120.400 -0.062 0.000 2.471 57 K HA 0.298 4.618 4.320 0.000 0.000 0.252 57 K C -1.562 175.014 176.600 -0.039 0.000 0.938 57 K CA -0.539 55.755 56.287 0.012 0.000 0.796 57 K CB 1.121 33.630 32.500 0.015 0.000 1.161 57 K HN 0.386 nan 8.250 nan 0.000 0.425 58 Y N 1.002 121.310 120.300 0.014 0.000 2.352 58 Y HA 0.325 4.875 4.550 0.000 0.000 0.326 58 Y C 0.166 176.081 175.900 0.025 0.000 1.166 58 Y CA -0.223 57.888 58.100 0.019 0.000 1.182 58 Y CB 2.298 40.766 38.460 0.013 0.000 1.216 58 Y HN 0.391 nan 8.280 nan 0.000 0.474 59 T N 5.064 119.728 114.554 0.183 0.000 2.930 59 T HA 0.456 4.806 4.350 0.000 0.000 0.313 59 T C -0.808 173.975 174.700 0.138 0.000 1.019 59 T CA -0.545 61.633 62.100 0.130 0.000 1.004 59 T CB 0.096 69.018 68.868 0.089 0.000 0.987 59 T HN 0.220 nan 8.240 nan 0.000 0.456 60 I N 2.843 123.488 120.570 0.125 0.000 2.460 60 I HA 0.570 4.740 4.170 0.000 0.000 0.298 60 I C 0.242 176.426 176.117 0.111 0.000 0.989 60 I CA -0.943 60.426 61.300 0.116 0.000 1.173 60 I CB 1.436 39.480 38.000 0.074 0.000 1.338 60 I HN 0.444 nan 8.210 nan 0.000 0.456 61 K N 4.136 124.614 120.400 0.131 0.000 2.468 61 K HA 0.745 5.065 4.320 0.000 0.000 0.252 61 K C -1.519 175.166 176.600 0.141 0.000 0.932 61 K CA -0.631 55.738 56.287 0.136 0.000 0.794 61 K CB 3.172 35.761 32.500 0.148 0.000 1.241 61 K HN 0.312 nan 8.250 nan 0.000 0.428 62 V N 1.999 121.988 119.914 0.125 0.000 2.789 62 V HA 0.364 4.484 4.120 0.000 0.000 0.311 62 V C -0.891 175.237 176.094 0.056 0.000 1.073 62 V CA -0.868 61.495 62.300 0.105 0.000 0.921 62 V CB 2.118 33.998 31.823 0.095 0.000 1.009 62 V HN 0.738 nan 8.190 nan 0.000 0.426 63 E N 2.150 122.349 120.200 -0.002 0.000 2.199 63 E HA 0.617 4.967 4.350 0.000 0.000 0.265 63 E C -1.534 174.925 176.600 -0.235 0.000 0.882 63 E CA -0.522 55.765 56.400 -0.189 0.000 0.759 63 E CB 2.497 32.077 29.700 -0.199 0.000 1.148 63 E HN 0.460 nan 8.360 nan 0.000 0.412 64 V N 5.737 125.466 119.914 -0.308 0.000 2.357 64 V HA 0.368 4.488 4.120 0.000 0.000 0.284 64 V C -2.112 173.678 176.094 -0.506 0.000 1.018 64 V CA -1.682 60.362 62.300 -0.425 0.000 0.841 64 V CB 1.176 32.910 31.823 -0.148 0.000 0.991 64 V HN 0.571 nan 8.190 nan 0.000 0.437 65 P HA 0.384 nan 4.420 nan 0.000 0.287 65 P C -1.211 175.716 177.300 -0.622 0.000 1.270 65 P CA -0.920 61.827 63.100 -0.588 0.000 0.844 65 P CB 1.871 33.263 31.700 -0.514 0.000 1.068 66 K N 2.738 122.665 120.400 -0.787 0.000 2.354 66 K HA 0.266 4.586 4.320 0.000 0.000 0.257 66 K C -0.863 175.394 176.600 -0.571 0.000 1.062 66 K CA -0.747 54.977 56.287 -0.938 0.000 0.971 66 K CB -0.740 30.526 32.500 -2.057 0.000 1.305 66 K HN 0.134 nan 8.250 nan 0.000 0.449 67 V N 3.143 122.846 119.914 -0.351 0.000 2.617 67 V HA 0.423 4.543 4.120 0.000 0.000 0.304 67 V C 0.417 176.399 176.094 -0.186 0.000 1.040 67 V CA 0.527 62.696 62.300 -0.218 0.000 1.149 67 V CB 0.081 31.828 31.823 -0.127 0.000 0.914 67 V HN 0.865 nan 8.190 nan 0.000 0.487 68 A N 3.935 126.668 122.820 -0.146 0.000 2.608 68 A HA 0.719 5.039 4.320 0.000 0.000 0.292 68 A C -0.474 177.068 177.584 -0.070 0.000 1.066 68 A CA -0.625 51.350 52.037 -0.103 0.000 0.676 68 A CB 1.582 20.512 19.000 -0.116 0.000 1.277 68 A HN 0.614 nan 8.150 nan 0.000 0.413 69 T N 1.432 115.959 114.554 -0.045 0.000 2.907 69 T HA 0.567 4.917 4.350 0.000 0.000 0.284 69 T C -0.313 174.374 174.700 -0.023 0.000 1.004 69 T CA -0.177 61.904 62.100 -0.031 0.000 1.063 69 T CB 1.148 70.002 68.868 -0.022 0.000 0.992 69 T HN 0.596 nan 8.240 nan 0.000 0.483 70 Q N 2.026 121.816 119.800 -0.017 0.000 2.339 70 Q HA 0.349 4.689 4.340 0.000 0.000 0.268 70 Q C -1.293 174.705 176.000 -0.005 0.000 1.027 70 Q CA -0.534 55.264 55.803 -0.009 0.000 0.759 70 Q CB 1.023 29.756 28.738 -0.008 0.000 1.244 70 Q HN 0.578 nan 8.270 nan 0.000 0.464 71 T N 2.899 117.452 114.554 -0.001 0.000 2.767 71 T HA 0.475 4.825 4.350 0.000 0.000 0.288 71 T C -0.747 173.955 174.700 0.003 0.000 0.963 71 T CA -0.331 61.769 62.100 0.000 0.000 1.019 71 T CB 1.087 69.956 68.868 0.000 0.000 0.923 71 T HN 0.373 nan 8.240 nan 0.000 0.468 72 V N 2.565 122.481 119.914 0.003 0.000 2.509 72 V HA 0.599 4.719 4.120 0.000 0.000 0.289 72 V C 0.804 176.900 176.094 0.003 0.000 1.026 72 V CA -0.410 61.892 62.300 0.004 0.000 0.872 72 V CB 1.153 32.979 31.823 0.005 0.000 1.017 72 V HN 1.148 nan 8.190 nan 0.000 0.436 73 G N 3.202 112.004 108.800 0.003 0.000 2.143 73 G HA2 0.072 4.032 3.960 0.000 0.000 0.248 73 G HA3 0.072 4.032 3.960 0.000 0.000 0.248 73 G C 1.200 176.101 174.900 0.002 0.000 0.991 73 G CA 0.771 45.873 45.100 0.003 0.000 0.689 73 G HN 2.364 nan 8.290 nan 0.000 0.522 74 G N -2.849 105.952 108.800 0.002 0.000 2.176 74 G HA2 -0.035 3.925 3.960 0.000 0.000 0.253 74 G HA3 -0.035 3.925 3.960 0.000 0.000 0.253 74 G C 0.397 175.297 174.900 0.000 0.000 0.979 74 G CA 0.513 45.614 45.100 0.001 0.000 0.641 74 G HN 1.687 nan 8.290 nan 0.000 0.530 75 V N 2.446 122.360 119.914 0.000 0.000 2.364 75 V HA 0.499 4.619 4.120 0.000 0.000 0.272 75 V C 0.395 176.488 176.094 -0.001 0.000 1.036 75 V CA -0.123 62.177 62.300 -0.000 0.000 0.880 75 V CB 1.188 33.011 31.823 0.000 0.000 0.991 75 V HN 0.538 nan 8.190 nan 0.000 0.460 76 E N 6.390 126.588 120.200 -0.003 0.000 2.151 76 E HA 0.722 5.072 4.350 0.000 0.000 0.275 76 E C -1.327 175.269 176.600 -0.007 0.000 0.936 76 E CA -0.772 55.625 56.400 -0.005 0.000 0.777 76 E CB 1.907 31.603 29.700 -0.006 0.000 1.108 76 E HN 0.514 nan 8.360 nan 0.000 0.401 77 L N 3.256 124.474 121.223 -0.008 0.000 2.342 77 L HA 0.498 4.838 4.340 0.000 0.000 0.271 77 L C -2.392 174.468 176.870 -0.017 0.000 1.008 77 L CA -2.767 52.067 54.840 -0.010 0.000 0.818 77 L CB 2.038 44.093 42.059 -0.008 0.000 1.296 77 L HN 0.420 nan 8.230 nan 0.000 0.427 78 P HA 0.187 nan 4.420 nan 0.000 0.282 78 P C -0.755 176.525 177.300 -0.034 0.000 1.274 78 P CA -0.165 62.918 63.100 -0.028 0.000 0.770 78 P CB 1.168 32.853 31.700 -0.024 0.000 0.867 79 V N 0.676 120.561 119.914 -0.048 0.000 3.087 79 V HA 0.984 5.104 4.120 0.000 0.000 0.311 79 V C -1.268 174.767 176.094 -0.098 0.000 1.333 79 V CA -1.578 60.688 62.300 -0.056 0.000 1.054 79 V CB 1.482 33.281 31.823 -0.040 0.000 1.123 79 V HN 0.389 nan 8.190 nan 0.000 0.473 80 A N -0.778 121.974 122.820 -0.113 0.000 2.357 80 A HA 0.888 5.208 4.320 0.000 0.000 0.295 80 A C 0.838 178.309 177.584 -0.189 0.000 1.121 80 A CA -0.044 51.873 52.037 -0.199 0.000 0.742 80 A CB 1.240 20.117 19.000 -0.205 0.000 1.181 80 A HN 2.142 nan 8.150 nan 0.000 0.454 81 A N 2.972 125.618 122.820 -0.290 0.000 1.917 81 A HA 0.150 4.470 4.320 0.000 0.000 0.219 81 A C 0.899 178.458 177.584 -0.041 0.000 1.182 81 A CA 1.943 53.865 52.037 -0.191 0.000 0.633 81 A CB -0.445 18.381 19.000 -0.290 0.000 0.819 81 A HN 1.559 nan 8.150 nan 0.000 0.448 82 W N -4.025 117.261 121.300 -0.022 0.000 2.926 82 W HA 0.713 5.373 4.660 -0.000 0.000 0.361 82 W C -1.090 175.391 176.519 -0.064 0.000 1.195 82 W CA -1.157 56.182 57.345 -0.009 0.000 1.177 82 W CB 0.412 29.878 29.460 0.010 0.000 1.453 82 W HN -0.070 nan 8.180 nan 0.000 0.571 83 R N 0.861 121.573 120.500 0.353 0.000 2.725 83 R HA 0.513 4.853 4.340 0.000 0.000 0.277 83 R C -0.847 175.497 176.300 0.072 0.000 0.987 83 R CA -0.798 55.303 56.100 0.001 0.000 0.901 83 R CB 2.593 32.650 30.300 -0.405 0.000 1.207 83 R HN 0.403 nan 8.270 nan 0.000 0.463 84 S N 1.735 117.404 115.700 -0.052 0.000 2.462 84 S HA 0.465 4.935 4.470 0.000 0.000 0.294 84 S C -1.345 173.145 174.600 -0.183 0.000 1.144 84 S CA -0.449 57.772 58.200 0.034 0.000 1.088 84 S CB 0.366 63.638 63.200 0.120 0.000 1.009 84 S HN 0.394 nan 8.310 nan 0.000 0.484 85 Y N 4.077 124.421 120.300 0.074 0.000 2.328 85 Y HA 0.562 5.112 4.550 0.000 0.000 0.337 85 Y C -0.164 175.768 175.900 0.052 0.000 0.966 85 Y CA -0.961 57.175 58.100 0.059 0.000 1.136 85 Y CB 1.347 39.838 38.460 0.052 0.000 1.170 85 Y HN 0.547 nan 8.280 nan 0.000 0.470 86 L N 3.568 124.895 121.223 0.173 0.000 2.307 86 L HA 0.944 5.284 4.340 0.000 0.000 0.284 86 L C -0.830 176.116 176.870 0.127 0.000 1.023 86 L CA -0.742 54.172 54.840 0.124 0.000 0.810 86 L CB 1.200 43.312 42.059 0.088 0.000 1.231 86 L HN 0.644 nan 8.230 nan 0.000 0.423 87 A N 7.216 130.098 122.820 0.103 0.000 2.414 87 A HA 0.772 5.092 4.320 0.000 0.000 0.286 87 A C -0.847 176.779 177.584 0.071 0.000 1.073 87 A CA -0.592 51.501 52.037 0.093 0.000 0.727 87 A CB 1.014 20.068 19.000 0.090 0.000 1.215 87 A HN 0.815 nan 8.150 nan 0.000 0.430 88 M N 1.043 120.684 119.600 0.068 0.000 2.530 88 M HA 0.768 5.248 4.480 0.000 0.000 0.307 88 M C -1.118 175.222 176.300 0.066 0.000 1.161 88 M CA -0.402 54.931 55.300 0.056 0.000 0.903 88 M CB 2.186 34.810 32.600 0.040 0.000 1.711 88 M HN 0.489 nan 8.290 nan 0.000 0.451 89 E N 2.473 122.709 120.200 0.060 0.000 2.218 89 E HA 0.549 4.899 4.350 0.000 0.000 0.263 89 E C -1.903 174.740 176.600 0.072 0.000 0.879 89 E CA -0.857 55.588 56.400 0.075 0.000 0.762 89 E CB 3.205 32.942 29.700 0.062 0.000 1.166 89 E HN 0.616 nan 8.360 nan 0.000 0.415 90 L N 2.522 123.809 121.223 0.106 0.000 2.319 90 L HA 0.378 4.718 4.340 0.000 0.000 0.281 90 L C -0.801 176.157 176.870 0.146 0.000 1.005 90 L CA -0.071 54.824 54.840 0.091 0.000 0.828 90 L CB 1.813 43.887 42.059 0.026 0.000 1.227 90 L HN 0.315 nan 8.230 nan 0.000 0.415 91 T N 6.898 121.511 114.554 0.097 0.000 2.749 91 T HA 0.626 4.976 4.350 0.000 0.000 0.287 91 T C -0.222 174.532 174.700 0.090 0.000 0.970 91 T CA -0.022 62.135 62.100 0.095 0.000 0.980 91 T CB 0.297 69.203 68.868 0.063 0.000 0.924 91 T HN 0.418 nan 8.240 nan 0.000 0.456 92 I N 5.653 126.288 120.570 0.108 0.000 2.447 92 I HA 0.338 4.508 4.170 0.000 0.000 0.287 92 I C -2.494 173.658 176.117 0.058 0.000 1.023 92 I CA -2.765 58.589 61.300 0.091 0.000 1.083 92 I CB 2.312 40.385 38.000 0.122 0.000 1.245 92 I HN 0.295 nan 8.210 nan 0.000 0.434 93 P HA 0.097 nan 4.420 nan 0.000 0.269 93 P C 1.157 178.409 177.300 -0.081 0.000 1.209 93 P CA -0.224 62.891 63.100 0.025 0.000 0.776 93 P CB 0.606 32.410 31.700 0.173 0.000 0.876 94 I N -2.271 118.115 120.570 -0.308 0.000 3.083 94 I HA -0.118 4.052 4.170 0.000 0.000 0.273 94 I C 0.517 176.398 176.117 -0.394 0.000 1.297 94 I CA 1.354 62.433 61.300 -0.369 0.000 1.452 94 I CB -0.737 36.989 38.000 -0.456 0.000 1.078 94 I HN 0.097 nan 8.210 nan 0.000 0.484 95 F N 2.319 122.280 119.950 0.019 0.000 2.743 95 F HA 0.406 4.933 4.527 -0.000 0.000 0.297 95 F C 1.847 177.657 175.800 0.016 0.000 1.131 95 F CA -0.204 57.805 58.000 0.015 0.000 1.426 95 F CB -0.565 38.443 39.000 0.012 0.000 1.116 95 F HN 0.022 nan 8.300 nan 0.000 0.583 96 A N 1.097 124.000 122.820 0.138 0.000 2.492 96 A HA 0.408 4.728 4.320 0.000 0.000 0.254 96 A C 0.805 178.430 177.584 0.067 0.000 1.091 96 A CA 0.043 52.139 52.037 0.097 0.000 0.768 96 A CB -0.375 18.668 19.000 0.073 0.000 1.028 96 A HN 0.304 nan 8.150 nan 0.000 0.498 97 T N 0.575 115.165 114.554 0.061 0.000 2.814 97 T HA 0.212 4.562 4.350 0.000 0.000 0.284 97 T C 0.994 175.714 174.700 0.033 0.000 0.998 97 T CA -0.267 61.860 62.100 0.045 0.000 0.935 97 T CB 0.335 69.228 68.868 0.042 0.000 1.167 97 T HN 0.466 nan 8.240 nan 0.000 0.545 98 N N 0.261 118.977 118.700 0.026 0.000 2.223 98 N HA -0.048 4.692 4.740 0.000 0.000 0.185 98 N C 2.107 177.625 175.510 0.012 0.000 1.016 98 N CA 1.143 54.204 53.050 0.019 0.000 0.863 98 N CB -0.704 37.793 38.487 0.016 0.000 0.983 98 N HN 0.584 nan 8.380 nan 0.000 0.429 99 S N 0.626 116.335 115.700 0.014 0.000 2.368 99 S HA -0.069 4.401 4.470 0.000 0.000 0.224 99 S C 1.177 175.783 174.600 0.009 0.000 1.029 99 S CA 0.871 59.077 58.200 0.010 0.000 0.988 99 S CB -0.172 63.035 63.200 0.011 0.000 0.838 99 S HN 0.347 nan 8.310 nan 0.000 0.462 100 D N 1.030 121.441 120.400 0.018 0.000 2.144 100 D HA -0.066 4.574 4.640 0.000 0.000 0.199 100 D C 1.994 178.300 176.300 0.009 0.000 0.984 100 D CA 0.829 54.840 54.000 0.019 0.000 0.834 100 D CB -0.424 40.398 40.800 0.037 0.000 0.955 100 D HN 0.376 nan 8.370 nan 0.000 0.465 101 C N 0.826 120.130 119.300 0.007 0.000 2.466 101 C HA -0.036 4.424 4.460 0.000 0.000 0.278 101 C C 2.606 177.579 174.990 -0.028 0.000 1.288 101 C CA 0.151 59.163 59.018 -0.011 0.000 1.722 101 C CB -0.725 27.013 27.740 -0.004 0.000 2.017 101 C HN 0.395 nan 8.230 nan 0.000 0.488 102 E N 0.501 120.689 120.200 -0.020 0.000 2.160 102 E HA -0.239 4.111 4.350 0.000 0.000 0.195 102 E C 1.951 178.535 176.600 -0.027 0.000 0.991 102 E CA 0.979 57.363 56.400 -0.026 0.000 0.810 102 E CB -0.212 29.478 29.700 -0.017 0.000 0.742 102 E HN 0.514 nan 8.360 nan 0.000 0.466 103 L N 0.786 121.998 121.223 -0.018 0.000 2.027 103 L HA -0.127 4.213 4.340 0.000 0.000 0.206 103 L C 2.043 178.899 176.870 -0.023 0.000 1.074 103 L CA 1.401 56.232 54.840 -0.016 0.000 0.745 103 L CB -0.135 41.919 42.059 -0.007 0.000 0.898 103 L HN 0.104 nan 8.230 nan 0.000 0.433 104 I N -1.550 119.004 120.570 -0.026 0.000 2.264 104 I HA -0.293 3.877 4.170 0.000 0.000 0.248 104 I C 2.258 178.344 176.117 -0.052 0.000 1.111 104 I CA 1.080 62.359 61.300 -0.034 0.000 1.382 104 I CB -0.326 37.652 38.000 -0.037 0.000 1.060 104 I HN 0.092 nan 8.210 nan 0.000 0.418 105 V N 0.638 120.514 119.914 -0.063 0.000 2.427 105 V HA -0.247 3.873 4.120 0.000 0.000 0.248 105 V C 2.376 178.436 176.094 -0.057 0.000 1.051 105 V CA 1.690 63.945 62.300 -0.076 0.000 1.048 105 V CB -0.593 31.179 31.823 -0.084 0.000 0.666 105 V HN 0.368 nan 8.190 nan 0.000 0.456 106 K N 0.206 120.580 120.400 -0.043 0.000 2.097 106 K HA -0.116 4.204 4.320 0.000 0.000 0.206 106 K C 2.283 178.865 176.600 -0.031 0.000 1.049 106 K CA 1.383 57.650 56.287 -0.034 0.000 0.933 106 K CB -0.363 32.121 32.500 -0.026 0.000 0.717 106 K HN 0.481 nan 8.250 nan 0.000 0.442 107 A N 1.112 123.915 122.820 -0.030 0.000 1.902 107 A HA -0.166 4.154 4.320 0.000 0.000 0.217 107 A C 2.095 179.662 177.584 -0.027 0.000 1.181 107 A CA 1.446 53.468 52.037 -0.025 0.000 0.623 107 A CB -0.399 18.588 19.000 -0.021 0.000 0.818 107 A HN 0.182 nan 8.150 nan 0.000 0.443 108 M N -0.949 118.629 119.600 -0.036 0.000 2.132 108 M HA -0.205 4.275 4.480 0.000 0.000 0.263 108 M C 2.417 178.696 176.300 -0.035 0.000 1.065 108 M CA 1.585 56.862 55.300 -0.038 0.000 1.122 108 M CB -0.404 32.163 32.600 -0.054 0.000 1.365 108 M HN 0.493 nan 8.290 nan 0.000 0.411 109 Q N -0.328 119.448 119.800 -0.039 0.000 2.119 109 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 109 Q C 2.215 178.200 176.000 -0.025 0.000 0.972 109 Q CA 1.363 57.145 55.803 -0.034 0.000 0.847 109 Q CB -0.350 28.366 28.738 -0.038 0.000 0.903 109 Q HN 0.669 nan 8.270 nan 0.000 0.433 110 G N 1.202 109.988 108.800 -0.024 0.000 2.402 110 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 110 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 110 G C 1.407 176.296 174.900 -0.017 0.000 1.162 110 G CA 0.446 45.535 45.100 -0.019 0.000 0.777 110 G HN 0.257 nan 8.290 nan 0.000 0.539 111 L N 0.158 121.370 121.223 -0.018 0.000 2.129 111 L HA 0.051 4.391 4.340 0.000 0.000 0.212 111 L C 2.226 179.089 176.870 -0.012 0.000 1.087 111 L CA 1.582 56.413 54.840 -0.015 0.000 0.757 111 L CB -0.130 41.921 42.059 -0.014 0.000 0.896 111 L HN 0.215 nan 8.230 nan 0.000 0.434 112 L N -1.176 120.040 121.223 -0.012 0.000 2.616 112 L HA 0.120 4.460 4.340 0.000 0.000 0.229 112 L C 1.040 177.906 176.870 -0.008 0.000 1.110 112 L CA -0.273 54.562 54.840 -0.008 0.000 0.884 112 L CB -0.297 41.758 42.059 -0.007 0.000 1.115 112 L HN 0.101 nan 8.230 nan 0.000 0.481 113 K N 1.502 121.895 120.400 -0.011 0.000 2.559 113 K HA -0.081 4.239 4.320 0.000 0.000 0.279 113 K C -0.168 176.428 176.600 -0.007 0.000 0.967 113 K CA -0.078 56.203 56.287 -0.010 0.000 1.000 113 K CB 0.466 32.959 32.500 -0.012 0.000 0.890 113 K HN -0.051 nan 8.250 nan 0.000 0.501 114 D N 1.972 122.370 120.400 -0.005 0.000 2.488 114 D HA 0.049 4.689 4.640 0.000 0.000 0.238 114 D C 1.035 177.333 176.300 -0.003 0.000 1.138 114 D CA 1.771 55.770 54.000 -0.002 0.000 0.873 114 D CB 0.876 41.676 40.800 0.000 0.000 1.183 114 D HN 0.835 nan 8.370 nan 0.000 0.458 115 G N 2.484 111.283 108.800 -0.002 0.000 2.217 115 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 115 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 115 G C 0.523 175.416 174.900 -0.012 0.000 0.990 115 G CA -0.225 44.872 45.100 -0.005 0.000 0.627 115 G HN 0.507 nan 8.290 nan 0.000 0.522 116 N N 1.296 119.988 118.700 -0.014 0.000 2.513 116 N HA 0.471 5.211 4.740 0.000 0.000 0.274 116 N C -0.940 174.554 175.510 -0.027 0.000 1.189 116 N CA -1.590 51.447 53.050 -0.021 0.000 0.975 116 N CB 0.998 39.474 38.487 -0.018 0.000 1.157 116 N HN -0.023 nan 8.380 nan 0.000 0.465 117 P HA -0.211 nan 4.420 nan 0.000 0.218 117 P C 1.274 178.549 177.300 -0.040 0.000 1.165 117 P CA 1.506 64.570 63.100 -0.060 0.000 0.922 117 P CB 0.221 31.880 31.700 -0.068 0.000 0.794 118 I N -0.511 120.043 120.570 -0.026 0.000 2.142 118 I HA -0.139 4.031 4.170 0.000 0.000 0.240 118 I C -0.378 175.740 176.117 0.001 0.000 1.078 118 I CA 1.836 63.130 61.300 -0.011 0.000 1.343 118 I CB -2.012 35.983 38.000 -0.007 0.000 1.046 118 I HN 0.101 nan 8.210 nan 0.000 0.405 119 P HA -0.090 nan 4.420 nan 0.000 0.218 119 P C 1.601 178.910 177.300 0.015 0.000 1.149 119 P CA 1.452 64.557 63.100 0.009 0.000 0.817 119 P CB 0.036 31.740 31.700 0.006 0.000 0.785 120 S N 0.638 116.344 115.700 0.009 0.000 2.355 120 S HA -0.072 4.398 4.470 0.000 0.000 0.222 120 S C 2.311 176.933 174.600 0.036 0.000 1.031 120 S CA 1.362 59.573 58.200 0.019 0.000 0.993 120 S CB -1.083 62.120 63.200 0.006 0.000 0.859 120 S HN 0.204 nan 8.310 nan 0.000 0.453 121 A N 1.789 124.627 122.820 0.031 0.000 1.865 121 A HA -0.095 4.225 4.320 0.000 0.000 0.217 121 A C 2.108 179.723 177.584 0.052 0.000 1.191 121 A CA 1.449 53.521 52.037 0.059 0.000 0.623 121 A CB -0.903 18.122 19.000 0.042 0.000 0.826 121 A HN 0.462 nan 8.150 nan 0.000 0.444 122 I N -0.142 120.450 120.570 0.036 0.000 2.127 122 I HA -0.322 3.848 4.170 0.000 0.000 0.241 122 I C 2.880 179.017 176.117 0.035 0.000 1.075 122 I CA 1.261 62.580 61.300 0.032 0.000 1.334 122 I CB -0.409 37.608 38.000 0.029 0.000 1.040 122 I HN 0.363 nan 8.210 nan 0.000 0.405 123 A N 0.346 123.187 122.820 0.036 0.000 2.186 123 A HA 0.036 4.356 4.320 0.000 0.000 0.219 123 A C 1.851 179.458 177.584 0.037 0.000 1.159 123 A CA 1.685 53.745 52.037 0.037 0.000 0.680 123 A CB -0.507 18.514 19.000 0.034 0.000 0.787 123 A HN 0.479 nan 8.150 nan 0.000 0.467 124 A N -1.129 121.715 122.820 0.041 0.000 2.676 124 A HA 0.423 4.743 4.320 0.000 0.000 0.297 124 A C 0.517 178.120 177.584 0.031 0.000 1.132 124 A CA -0.052 52.009 52.037 0.039 0.000 0.972 124 A CB -0.251 18.781 19.000 0.053 0.000 1.197 124 A HN 0.327 nan 8.150 nan 0.000 0.524 125 N N 0.122 118.836 118.700 0.023 0.000 2.693 125 N HA -0.146 4.594 4.740 0.000 0.000 0.249 125 N C -0.045 175.476 175.510 0.018 0.000 1.119 125 N CA 1.417 54.472 53.050 0.009 0.000 0.717 125 N CB -1.020 37.463 38.487 -0.007 0.000 1.071 125 N HN 0.544 nan 8.380 nan 0.000 0.555 126 S N -1.567 114.160 115.700 0.046 0.000 2.739 126 S HA 0.852 5.322 4.470 0.000 0.000 0.306 126 S C 0.961 175.614 174.600 0.089 0.000 1.115 126 S CA -0.175 58.071 58.200 0.076 0.000 0.985 126 S CB 2.388 65.675 63.200 0.145 0.000 1.133 126 S HN 0.386 nan 8.310 nan 0.000 0.541 127 G N -0.162 108.715 108.800 0.129 0.000 3.122 127 G HA2 0.633 4.593 3.960 0.000 0.000 0.180 127 G HA3 0.633 4.593 3.960 0.000 0.000 0.180 127 G C -0.922 174.074 174.900 0.161 0.000 1.279 127 G CA -0.574 44.591 45.100 0.109 0.000 0.987 127 G HN 0.488 nan 8.290 nan 0.000 0.589 128 I N 0.325 120.960 120.570 0.107 0.000 2.566 128 I HA 0.562 4.732 4.170 0.000 0.000 0.303 128 I C -0.178 176.025 176.117 0.142 0.000 0.983 128 I CA -0.641 60.677 61.300 0.030 0.000 1.235 128 I CB 0.707 38.695 38.000 -0.019 0.000 1.386 128 I HN 0.719 nan 8.210 nan 0.000 0.494 129 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758