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 2bs1_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLAMKL 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 0.000 177.630 177.584 0.076 0.000 1.274 1 A CA 0.000 52.070 52.037 0.056 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 S N 0.127 115.881 115.700 0.089 0.000 2.578 2 S HA 0.524 4.994 4.470 -0.000 0.000 0.285 2 S C -0.788 173.896 174.600 0.141 0.000 1.126 2 S CA 0.167 58.443 58.200 0.127 0.000 0.878 2 S CB 0.975 64.261 63.200 0.143 0.000 1.091 2 S HN 1.770 nan 8.310 nan 0.000 0.450 3 N N 2.275 121.085 118.700 0.183 0.000 2.177 3 N HA 0.142 4.882 4.740 -0.000 0.000 0.218 3 N C -0.408 175.313 175.510 0.352 0.000 1.182 3 N CA -0.198 52.970 53.050 0.197 0.000 0.882 3 N CB 0.027 38.601 38.487 0.144 0.000 1.052 3 N HN 0.396 nan 8.380 nan 0.000 0.519 4 F N 3.192 123.221 119.950 0.132 0.000 2.640 4 F HA 0.404 4.931 4.527 0.000 0.000 0.331 4 F C 0.141 176.028 175.800 0.146 0.000 1.200 4 F CA -0.889 57.164 58.000 0.087 0.000 1.278 4 F CB -0.623 38.303 39.000 -0.122 0.000 1.571 4 F HN 0.003 nan 8.300 nan 0.000 0.576 5 T N -0.509 114.219 114.554 0.290 0.000 2.938 5 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 5 T C -0.339 174.589 174.700 0.380 0.000 1.028 5 T CA -0.951 61.258 62.100 0.182 0.000 1.005 5 T CB 1.658 70.624 68.868 0.163 0.000 1.157 5 T HN 0.471 nan 8.240 nan 0.000 0.550 6 Q N 0.521 120.453 119.800 0.221 0.000 2.299 6 Q HA 0.611 4.951 4.340 -0.000 0.000 0.246 6 Q C -0.962 175.191 176.000 0.254 0.000 0.935 6 Q CA -0.926 55.018 55.803 0.234 0.000 0.887 6 Q CB 0.648 29.420 28.738 0.057 0.000 1.223 6 Q HN 0.757 nan 8.270 nan 0.000 0.439 7 F N -1.874 118.054 119.950 -0.035 0.000 2.685 7 F HA 0.641 5.168 4.527 -0.000 0.000 0.315 7 F C -1.534 174.198 175.800 -0.114 0.000 1.126 7 F CA -1.669 56.277 58.000 -0.090 0.000 0.950 7 F CB 0.734 39.645 39.000 -0.147 0.000 1.360 7 F HN 0.275 nan 8.300 nan 0.000 0.469 8 V N 3.140 123.063 119.914 0.015 0.000 2.408 8 V HA 0.112 4.232 4.120 -0.000 0.000 0.267 8 V C 0.656 176.701 176.094 -0.082 0.000 1.047 8 V CA -0.128 62.108 62.300 -0.106 0.000 0.937 8 V CB 0.677 32.477 31.823 -0.037 0.000 0.999 8 V HN 0.877 nan 8.190 nan 0.000 0.472 9 L N 6.691 127.741 121.223 -0.289 0.000 2.127 9 L HA 0.247 4.587 4.340 -0.000 0.000 0.203 9 L C 0.682 177.486 176.870 -0.110 0.000 1.080 9 L CA 1.745 56.472 54.840 -0.188 0.000 0.768 9 L CB 0.486 42.351 42.059 -0.323 0.000 0.924 9 L HN 0.433 nan 8.230 nan 0.000 0.444 10 V N 1.103 120.908 119.914 -0.183 0.000 2.444 10 V HA 0.352 4.472 4.120 -0.000 0.000 0.294 10 V C -1.113 174.917 176.094 -0.106 0.000 1.022 10 V CA -0.952 61.273 62.300 -0.125 0.000 0.850 10 V CB 1.391 33.114 31.823 -0.167 0.000 0.992 10 V HN 0.080 nan 8.190 nan 0.000 0.426 11 D N 4.119 124.484 120.400 -0.058 0.000 2.329 11 D HA 0.301 4.941 4.640 -0.000 0.000 0.232 11 D C -0.530 175.748 176.300 -0.037 0.000 1.088 11 D CA -0.238 53.734 54.000 -0.047 0.000 0.835 11 D CB 1.009 41.792 40.800 -0.028 0.000 1.078 11 D HN 0.477 nan 8.370 nan 0.000 0.495 12 N N 3.119 121.795 118.700 -0.040 0.000 2.791 12 N HA 0.364 5.104 4.740 -0.000 0.000 0.265 12 N C 0.643 176.138 175.510 -0.026 0.000 1.580 12 N CA -0.098 52.935 53.050 -0.029 0.000 0.809 12 N CB 1.194 39.663 38.487 -0.030 0.000 1.178 12 N HN 0.760 nan 8.380 nan 0.000 0.499 13 G N 1.176 109.964 108.800 -0.021 0.000 2.514 13 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.265 13 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.265 13 G C 0.750 175.637 174.900 -0.023 0.000 1.150 13 G CA 0.153 45.242 45.100 -0.018 0.000 0.959 13 G HN 0.501 nan 8.290 nan 0.000 0.556 14 G N -0.800 107.987 108.800 -0.022 0.000 2.651 14 G HA2 0.497 4.457 3.960 -0.000 0.000 0.207 14 G HA3 0.497 4.457 3.960 -0.000 0.000 0.207 14 G C 0.874 175.756 174.900 -0.030 0.000 1.131 14 G CA 1.886 46.971 45.100 -0.024 0.000 0.816 14 G HN 1.896 nan 8.290 nan 0.000 0.534 15 T N -3.027 111.510 114.554 -0.028 0.000 2.823 15 T HA 0.543 4.893 4.350 -0.000 0.000 0.279 15 T C 0.698 175.377 174.700 -0.035 0.000 0.998 15 T CA 0.224 62.304 62.100 -0.032 0.000 0.994 15 T CB 1.861 70.714 68.868 -0.025 0.000 0.960 15 T HN 1.277 nan 8.240 nan 0.000 0.448 16 G N 1.835 110.609 108.800 -0.044 0.000 2.154 16 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.186 16 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.186 16 G C -0.563 174.296 174.900 -0.069 0.000 1.000 16 G CA -0.478 44.595 45.100 -0.046 0.000 0.664 16 G HN 0.825 nan 8.290 nan 0.000 0.513 17 D N 0.413 120.764 120.400 -0.081 0.000 2.308 17 D HA 0.490 5.130 4.640 -0.000 0.000 0.251 17 D C 0.471 176.670 176.300 -0.168 0.000 1.127 17 D CA -0.067 53.867 54.000 -0.111 0.000 0.876 17 D CB 1.895 42.641 40.800 -0.090 0.000 1.176 17 D HN 0.110 nan 8.370 nan 0.000 0.446 18 V N 3.108 122.871 119.914 -0.252 0.000 2.406 18 V HA 0.289 4.409 4.120 -0.000 0.000 0.272 18 V C 0.544 176.420 176.094 -0.363 0.000 1.043 18 V CA -0.154 61.907 62.300 -0.399 0.000 0.915 18 V CB 1.327 32.690 31.823 -0.767 0.000 0.988 18 V HN 0.515 nan 8.190 nan 0.000 0.466 19 T N 4.551 118.922 114.554 -0.305 0.000 2.855 19 T HA 0.587 4.937 4.350 -0.000 0.000 0.281 19 T C -0.722 173.792 174.700 -0.310 0.000 1.007 19 T CA -0.321 61.602 62.100 -0.295 0.000 1.009 19 T CB 1.941 70.697 68.868 -0.188 0.000 0.983 19 T HN 0.432 nan 8.240 nan 0.000 0.455 20 V N 2.138 121.801 119.914 -0.418 0.000 2.656 20 V HA 0.871 4.991 4.120 -0.000 0.000 0.307 20 V C -0.795 175.217 176.094 -0.136 0.000 1.051 20 V CA -0.544 61.576 62.300 -0.299 0.000 0.893 20 V CB 1.409 32.984 31.823 -0.414 0.000 0.999 20 V HN 1.102 nan 8.190 nan 0.000 0.426 21 A N 7.213 130.048 122.820 0.024 0.000 2.356 21 A HA 0.986 5.306 4.320 -0.000 0.000 0.323 21 A C -2.932 174.634 177.584 -0.029 0.000 1.119 21 A CA -2.105 49.968 52.037 0.061 0.000 0.790 21 A CB 1.778 20.756 19.000 -0.036 0.000 1.273 21 A HN 0.676 nan 8.150 nan 0.000 0.452 22 P HA 0.027 nan 4.420 nan 0.000 0.264 22 P C 0.585 177.650 177.300 -0.391 0.000 1.183 22 P CA 0.940 63.502 63.100 -0.897 0.000 0.763 22 P CB 0.849 31.630 31.700 -1.532 0.000 0.807 23 S N 1.150 116.723 115.700 -0.213 0.000 2.648 23 S HA 0.164 4.634 4.470 -0.000 0.000 0.270 23 S C 0.282 174.911 174.600 0.048 0.000 1.082 23 S CA -0.178 57.994 58.200 -0.047 0.000 1.116 23 S CB 0.110 63.308 63.200 -0.003 0.000 1.040 23 S HN 0.527 nan 8.310 nan 0.000 0.572 24 N N -0.480 118.296 118.700 0.127 0.000 2.935 24 N HA 0.301 5.041 4.740 -0.000 0.000 0.248 24 N C -2.301 173.333 175.510 0.207 0.000 1.276 24 N CA -0.265 52.881 53.050 0.160 0.000 0.906 24 N CB 1.547 40.094 38.487 0.100 0.000 1.564 24 N HN 0.102 nan 8.380 nan 0.000 0.500 25 F N 1.721 121.650 119.950 -0.035 0.000 2.605 25 F HA 0.504 5.031 4.527 -0.000 0.000 0.391 25 F C -0.567 175.160 175.800 -0.121 0.000 1.429 25 F CA -0.630 57.255 58.000 -0.191 0.000 1.138 25 F CB -0.194 38.573 39.000 -0.388 0.000 1.198 25 F HN 0.548 nan 8.300 nan 0.000 0.516 26 A N 0.975 123.878 122.820 0.137 0.000 2.363 26 A HA 0.427 4.747 4.320 -0.000 0.000 0.270 26 A C 0.795 178.390 177.584 0.020 0.000 1.121 26 A CA 0.340 52.394 52.037 0.028 0.000 0.800 26 A CB -0.197 18.822 19.000 0.033 0.000 1.052 26 A HN 0.657 nan 8.150 nan 0.000 0.493 27 N N 0.722 119.392 118.700 -0.049 0.000 2.776 27 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 27 N C 0.767 176.259 175.510 -0.031 0.000 1.111 27 N CA 0.781 53.807 53.050 -0.041 0.000 0.711 27 N CB -1.252 37.234 38.487 -0.002 0.000 1.065 27 N HN 1.991 nan 8.380 nan 0.000 0.556 28 G N -1.283 107.453 108.800 -0.106 0.000 2.179 28 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 28 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 28 G C -0.037 175.025 174.900 0.270 0.000 1.010 28 G CA 0.440 45.530 45.100 -0.017 0.000 0.736 28 G HN 0.435 nan 8.290 nan 0.000 0.513 29 V N 0.678 120.770 119.914 0.295 0.000 2.326 29 V HA 0.739 4.859 4.120 -0.000 0.000 0.281 29 V C 0.707 176.881 176.094 0.134 0.000 1.015 29 V CA -0.556 61.870 62.300 0.210 0.000 0.823 29 V CB 1.225 33.126 31.823 0.130 0.000 1.009 29 V HN 1.014 nan 8.190 nan 0.000 0.436 30 A N 4.308 127.005 122.820 -0.205 0.000 2.409 30 A HA 0.606 4.926 4.320 -0.000 0.000 0.262 30 A C 0.072 177.538 177.584 -0.197 0.000 1.113 30 A CA -0.125 51.480 52.037 -0.720 0.000 0.790 30 A CB 0.365 18.706 19.000 -1.099 0.000 1.046 30 A HN 0.887 nan 8.150 nan 0.000 0.496 31 E N 2.811 122.912 120.200 -0.166 0.000 2.256 31 E HA 0.437 4.787 4.350 -0.000 0.000 0.268 31 E C -1.588 175.035 176.600 0.038 0.000 0.877 31 E CA -0.564 55.892 56.400 0.093 0.000 0.757 31 E CB 1.144 30.909 29.700 0.109 0.000 1.183 31 E HN 0.753 nan 8.360 nan 0.000 0.418 32 W N 5.221 126.607 121.300 0.143 0.000 2.666 32 W HA 0.525 5.185 4.660 -0.000 0.000 0.334 32 W C -0.595 175.934 176.519 0.017 0.000 1.051 32 W CA -0.828 56.550 57.345 0.055 0.000 1.224 32 W CB 1.772 31.270 29.460 0.063 0.000 1.405 32 W HN 0.382 nan 8.180 nan 0.000 0.513 33 I N 2.197 122.877 120.570 0.182 0.000 2.619 33 I HA 0.114 4.284 4.170 -0.000 0.000 0.292 33 I C 0.531 176.677 176.117 0.048 0.000 1.100 33 I CA -0.746 60.618 61.300 0.107 0.000 1.043 33 I CB 1.792 39.837 38.000 0.075 0.000 1.239 33 I HN 0.305 nan 8.210 nan 0.000 0.420 34 S N 3.591 119.317 115.700 0.043 0.000 2.608 34 S HA 0.377 4.847 4.470 -0.000 0.000 0.261 34 S C 0.350 174.951 174.600 0.002 0.000 1.314 34 S CA -0.365 57.829 58.200 -0.010 0.000 0.992 34 S CB 1.544 64.746 63.200 0.004 0.000 0.935 34 S HN 0.636 nan 8.310 nan 0.000 0.564 35 S N 0.915 116.602 115.700 -0.022 0.000 2.634 35 S HA 0.427 4.897 4.470 -0.000 0.000 0.261 35 S C 0.338 174.936 174.600 -0.003 0.000 1.271 35 S CA -0.180 58.011 58.200 -0.015 0.000 0.985 35 S CB -0.648 62.535 63.200 -0.028 0.000 0.968 35 S HN 0.897 nan 8.310 nan 0.000 0.568 36 N N -0.464 118.232 118.700 -0.005 0.000 6.884 36 N HA -0.179 4.561 4.740 -0.000 0.000 0.419 36 N C -0.928 174.583 175.510 0.000 0.000 0.937 36 N CA 0.754 53.801 53.050 -0.004 0.000 1.199 36 N CB -1.313 37.171 38.487 -0.005 0.000 0.842 36 N HN 0.682 nan 8.380 nan 0.000 0.253 37 S N 1.134 116.832 115.700 -0.003 0.000 3.074 37 S HA -0.129 4.341 4.470 -0.000 0.000 0.359 37 S C 1.507 176.107 174.600 -0.000 0.000 1.207 37 S CA 0.542 58.740 58.200 -0.004 0.000 1.061 37 S CB 0.632 63.825 63.200 -0.011 0.000 0.769 37 S HN 0.544 nan 8.310 nan 0.000 0.512 38 R N 4.062 124.565 120.500 0.004 0.000 2.139 38 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 38 R C 2.237 178.538 176.300 0.003 0.000 1.145 38 R CA 2.233 58.340 56.100 0.011 0.000 0.976 38 R CB -1.039 29.270 30.300 0.015 0.000 0.866 38 R HN 0.732 nan 8.270 nan 0.000 0.449 39 S N -0.667 115.030 115.700 -0.006 0.000 2.442 39 S HA -0.145 4.325 4.470 -0.000 0.000 0.236 39 S C 1.255 175.829 174.600 -0.043 0.000 1.007 39 S CA 1.087 59.277 58.200 -0.017 0.000 0.965 39 S CB -0.146 63.044 63.200 -0.016 0.000 0.773 39 S HN 0.603 nan 8.310 nan 0.000 0.504 40 Q N 0.605 120.380 119.800 -0.043 0.000 2.155 40 Q HA 0.544 4.884 4.340 -0.000 0.000 0.220 40 Q C 0.138 176.108 176.000 -0.049 0.000 0.819 40 Q CA -0.129 55.630 55.803 -0.073 0.000 1.032 40 Q CB 0.967 29.669 28.738 -0.060 0.000 1.151 40 Q HN 0.635 nan 8.270 nan 0.000 0.487 41 A N 0.311 123.121 122.820 -0.016 0.000 2.286 41 A HA 0.480 4.800 4.320 -0.000 0.000 0.286 41 A C -0.993 176.614 177.584 0.039 0.000 1.097 41 A CA -0.281 51.789 52.037 0.056 0.000 0.821 41 A CB 0.334 19.367 19.000 0.055 0.000 1.076 41 A HN 0.189 nan 8.150 nan 0.000 0.490 42 Y N 0.414 120.679 120.300 -0.058 0.000 2.301 42 Y HA 0.506 5.056 4.550 0.000 0.000 0.325 42 Y C 0.652 176.539 175.900 -0.020 0.000 1.203 42 Y CA 0.269 58.334 58.100 -0.059 0.000 1.255 42 Y CB 1.213 39.626 38.460 -0.079 0.000 1.232 42 Y HN 0.677 nan 8.280 nan 0.000 0.501 43 K N 1.551 122.034 120.400 0.138 0.000 2.422 43 K HA 0.801 5.121 4.320 -0.000 0.000 0.251 43 K C -2.201 174.504 176.600 0.174 0.000 0.933 43 K CA -0.646 55.730 56.287 0.148 0.000 0.798 43 K CB 1.740 34.309 32.500 0.115 0.000 1.238 43 K HN 0.493 nan 8.250 nan 0.000 0.428 44 V N 2.160 122.226 119.914 0.253 0.000 2.760 44 V HA 0.490 4.610 4.120 -0.000 0.000 0.309 44 V C -0.756 175.600 176.094 0.438 0.000 1.077 44 V CA -0.718 61.755 62.300 0.287 0.000 0.910 44 V CB 1.917 33.880 31.823 0.234 0.000 1.008 44 V HN 1.017 nan 8.190 nan 0.000 0.424 45 T N 0.356 115.121 114.554 0.351 0.000 2.909 45 T HA 0.775 5.125 4.350 -0.000 0.000 0.299 45 T C -0.956 173.938 174.700 0.324 0.000 1.073 45 T CA -0.721 61.595 62.100 0.360 0.000 0.999 45 T CB 1.763 70.769 68.868 0.230 0.000 1.098 45 T HN 0.985 nan 8.240 nan 0.000 0.477 46 C N 2.407 121.904 119.300 0.329 0.000 2.985 46 C HA 0.949 5.409 4.460 -0.000 0.000 0.314 46 C C -1.090 174.012 174.990 0.186 0.000 1.215 46 C CA 0.300 59.480 59.018 0.270 0.000 1.414 46 C CB 0.784 28.734 27.740 0.350 0.000 1.842 46 C HN 1.626 nan 8.230 nan 0.000 0.477 47 S N 2.946 118.749 115.700 0.172 0.000 2.578 47 S HA 0.814 5.284 4.470 -0.000 0.000 0.272 47 S C -1.424 173.190 174.600 0.024 0.000 1.145 47 S CA -0.552 57.714 58.200 0.110 0.000 0.835 47 S CB 0.887 64.143 63.200 0.094 0.000 1.104 47 S HN 1.665 nan 8.310 nan 0.000 0.458 48 V N 0.082 119.945 119.914 -0.086 0.000 2.962 48 V HA 0.981 5.101 4.120 -0.000 0.000 0.313 48 V C -0.389 175.591 176.094 -0.190 0.000 1.099 48 V CA -1.000 61.112 62.300 -0.313 0.000 0.971 48 V CB 1.527 33.012 31.823 -0.564 0.000 1.028 48 V HN 1.380 nan 8.190 nan 0.000 0.430 49 R N 1.284 121.664 120.500 -0.201 0.000 2.663 49 R HA 0.589 4.929 4.340 -0.000 0.000 0.267 49 R C -1.349 174.880 176.300 -0.119 0.000 1.038 49 R CA -0.890 55.137 56.100 -0.123 0.000 0.886 49 R CB 1.756 32.012 30.300 -0.073 0.000 1.249 49 R HN 0.576 nan 8.270 nan 0.000 0.463 50 Q N 1.496 121.242 119.800 -0.090 0.000 2.348 50 Q HA 0.121 4.461 4.340 -0.000 0.000 0.251 50 Q C 0.404 176.370 176.000 -0.057 0.000 1.113 50 Q CA 0.543 56.300 55.803 -0.077 0.000 0.902 50 Q CB 1.074 29.772 28.738 -0.067 0.000 1.333 50 Q HN 0.766 nan 8.270 nan 0.000 0.457 51 S N 1.439 117.109 115.700 -0.051 0.000 2.453 51 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 51 S C 0.681 175.267 174.600 -0.022 0.000 1.005 51 S CA 0.506 58.687 58.200 -0.030 0.000 0.949 51 S CB -0.051 63.138 63.200 -0.019 0.000 0.774 51 S HN 0.649 nan 8.310 nan 0.000 0.510 52 S N -1.057 114.626 115.700 -0.028 0.000 2.724 52 S HA 0.747 5.217 4.470 -0.000 0.000 0.278 52 S C 0.831 175.413 174.600 -0.031 0.000 1.190 52 S CA -0.330 57.858 58.200 -0.020 0.000 0.860 52 S CB 0.562 63.758 63.200 -0.007 0.000 1.206 52 S HN 0.565 nan 8.310 nan 0.000 0.507 53 A N 0.487 123.295 122.820 -0.021 0.000 1.940 53 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 53 A C 1.846 179.395 177.584 -0.059 0.000 1.176 53 A CA 1.720 53.739 52.037 -0.029 0.000 0.631 53 A CB -0.874 18.122 19.000 -0.007 0.000 0.814 53 A HN 0.760 nan 8.150 nan 0.000 0.446 54 Q N -0.930 118.840 119.800 -0.050 0.000 2.171 54 Q HA 0.201 4.541 4.340 -0.000 0.000 0.218 54 Q C -0.855 175.080 176.000 -0.109 0.000 0.822 54 Q CA -0.266 55.469 55.803 -0.113 0.000 0.987 54 Q CB 0.527 29.262 28.738 -0.006 0.000 1.144 54 Q HN 0.479 nan 8.270 nan 0.000 0.494 55 N N 1.071 119.733 118.700 -0.062 0.000 2.238 55 N HA 0.403 5.143 4.740 -0.000 0.000 0.302 55 N C -0.917 174.562 175.510 -0.052 0.000 1.072 55 N CA -0.431 52.594 53.050 -0.041 0.000 0.792 55 N CB 1.921 40.405 38.487 -0.004 0.000 1.425 55 N HN -0.013 nan 8.380 nan 0.000 0.478 56 R N 0.862 121.334 120.500 -0.047 0.000 2.732 56 R HA 0.488 4.828 4.340 -0.000 0.000 0.278 56 R C -0.456 175.808 176.300 -0.060 0.000 0.976 56 R CA -0.729 55.320 56.100 -0.084 0.000 0.963 56 R CB 2.274 32.510 30.300 -0.106 0.000 1.150 56 R HN 0.422 nan 8.270 nan 0.000 0.478 57 K N 2.080 122.407 120.400 -0.121 0.000 2.507 57 K HA 0.303 4.623 4.320 -0.000 0.000 0.251 57 K C -1.625 174.906 176.600 -0.116 0.000 0.943 57 K CA -0.531 55.730 56.287 -0.044 0.000 0.794 57 K CB 1.192 33.686 32.500 -0.011 0.000 1.188 57 K HN 0.401 nan 8.250 nan 0.000 0.428 58 Y N 0.959 121.272 120.300 0.021 0.000 2.352 58 Y HA 0.334 4.884 4.550 0.000 0.000 0.326 58 Y C 0.164 176.085 175.900 0.035 0.000 1.166 58 Y CA -0.241 57.876 58.100 0.029 0.000 1.182 58 Y CB 2.357 40.832 38.460 0.024 0.000 1.216 58 Y HN 0.391 nan 8.280 nan 0.000 0.474 59 T N 5.056 119.729 114.554 0.197 0.000 2.963 59 T HA 0.447 4.797 4.350 -0.000 0.000 0.328 59 T C -0.873 173.920 174.700 0.154 0.000 1.048 59 T CA -0.509 61.676 62.100 0.141 0.000 1.033 59 T CB 0.002 68.929 68.868 0.098 0.000 1.010 59 T HN 0.208 nan 8.240 nan 0.000 0.469 60 I N 3.106 123.758 120.570 0.137 0.000 2.412 60 I HA 0.569 4.739 4.170 -0.000 0.000 0.296 60 I C 0.227 176.415 176.117 0.118 0.000 0.987 60 I CA -1.007 60.368 61.300 0.126 0.000 1.180 60 I CB 1.508 39.556 38.000 0.081 0.000 1.340 60 I HN 0.439 nan 8.210 nan 0.000 0.455 61 K N 4.174 124.656 120.400 0.137 0.000 2.464 61 K HA 0.803 5.123 4.320 -0.000 0.000 0.253 61 K C -1.495 175.192 176.600 0.145 0.000 0.933 61 K CA -0.676 55.696 56.287 0.141 0.000 0.801 61 K CB 3.245 35.837 32.500 0.154 0.000 1.271 61 K HN 0.302 nan 8.250 nan 0.000 0.430 62 V N 1.692 121.684 119.914 0.131 0.000 2.841 62 V HA 0.358 4.478 4.120 -0.000 0.000 0.310 62 V C -1.065 175.069 176.094 0.067 0.000 1.090 62 V CA -0.875 61.491 62.300 0.110 0.000 0.930 62 V CB 2.131 34.011 31.823 0.095 0.000 1.014 62 V HN 0.745 nan 8.190 nan 0.000 0.425 63 E N 2.198 122.405 120.200 0.012 0.000 2.216 63 E HA 0.595 4.945 4.350 -0.000 0.000 0.260 63 E C -1.537 174.927 176.600 -0.228 0.000 0.880 63 E CA -0.487 55.816 56.400 -0.162 0.000 0.765 63 E CB 2.497 32.096 29.700 -0.169 0.000 1.174 63 E HN 0.456 nan 8.360 nan 0.000 0.417 64 V N 5.722 125.457 119.914 -0.298 0.000 2.370 64 V HA 0.380 4.500 4.120 -0.000 0.000 0.283 64 V C -2.053 173.734 176.094 -0.513 0.000 1.023 64 V CA -1.660 60.364 62.300 -0.460 0.000 0.857 64 V CB 1.234 32.942 31.823 -0.193 0.000 0.985 64 V HN 0.568 nan 8.190 nan 0.000 0.443 65 P HA 0.403 nan 4.420 nan 0.000 0.285 65 P C -1.298 175.626 177.300 -0.627 0.000 1.269 65 P CA -0.949 61.807 63.100 -0.574 0.000 0.844 65 P CB 1.858 33.262 31.700 -0.492 0.000 1.094 66 K N 2.251 122.178 120.400 -0.788 0.000 2.414 66 K HA 0.284 4.604 4.320 -0.000 0.000 0.251 66 K C -0.859 175.393 176.600 -0.580 0.000 1.037 66 K CA -0.770 54.950 56.287 -0.945 0.000 0.980 66 K CB -0.621 30.630 32.500 -2.081 0.000 1.280 66 K HN 0.122 nan 8.250 nan 0.000 0.451 67 V N 3.071 122.771 119.914 -0.358 0.000 2.694 67 V HA 0.398 4.518 4.120 -0.000 0.000 0.306 67 V C 0.480 176.459 176.094 -0.192 0.000 1.054 67 V CA 0.888 63.054 62.300 -0.223 0.000 1.161 67 V CB 0.272 32.016 31.823 -0.133 0.000 0.916 67 V HN 0.919 nan 8.190 nan 0.000 0.490 68 A N 3.969 126.703 122.820 -0.143 0.000 2.566 68 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 68 A C -0.588 176.956 177.584 -0.066 0.000 1.071 68 A CA -0.605 51.372 52.037 -0.101 0.000 0.658 68 A CB 1.615 20.548 19.000 -0.112 0.000 1.285 68 A HN 0.595 nan 8.150 nan 0.000 0.427 69 T N 1.668 116.196 114.554 -0.043 0.000 2.786 69 T HA 0.512 4.862 4.350 -0.000 0.000 0.283 69 T C -0.463 174.226 174.700 -0.019 0.000 0.992 69 T CA -0.188 61.895 62.100 -0.029 0.000 0.954 69 T CB 1.154 70.009 68.868 -0.021 0.000 0.934 69 T HN 0.607 nan 8.240 nan 0.000 0.440 70 Q N 2.579 122.370 119.800 -0.015 0.000 2.278 70 Q HA 0.439 4.779 4.340 -0.000 0.000 0.257 70 Q C -1.119 174.880 176.000 -0.003 0.000 0.928 70 Q CA -0.386 55.414 55.803 -0.006 0.000 0.932 70 Q CB 0.838 29.574 28.738 -0.004 0.000 1.221 70 Q HN 0.558 nan 8.270 nan 0.000 0.434 71 T N 3.144 117.699 114.554 0.001 0.000 2.809 71 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 71 T C -1.065 173.637 174.700 0.004 0.000 0.992 71 T CA -0.473 61.627 62.100 0.001 0.000 0.957 71 T CB 1.317 70.186 68.868 0.001 0.000 0.942 71 T HN 0.384 nan 8.240 nan 0.000 0.439 72 V N 2.055 121.971 119.914 0.004 0.000 2.612 72 V HA 0.658 4.778 4.120 -0.000 0.000 0.301 72 V C 0.895 176.992 176.094 0.004 0.000 1.059 72 V CA -0.382 61.922 62.300 0.005 0.000 0.886 72 V CB 1.368 33.194 31.823 0.006 0.000 1.007 72 V HN 1.169 nan 8.190 nan 0.000 0.426 73 G N 3.194 111.996 108.800 0.004 0.000 2.168 73 G HA2 0.043 4.003 3.960 -0.000 0.000 0.257 73 G HA3 0.043 4.003 3.960 -0.000 0.000 0.257 73 G C 1.242 176.143 174.900 0.003 0.000 0.997 73 G CA 0.964 46.066 45.100 0.004 0.000 0.708 73 G HN 2.440 nan 8.290 nan 0.000 0.520 74 G N -3.026 105.776 108.800 0.002 0.000 2.199 74 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.254 74 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.254 74 G C 0.396 175.296 174.900 0.001 0.000 0.982 74 G CA 0.528 45.629 45.100 0.002 0.000 0.632 74 G HN 1.667 nan 8.290 nan 0.000 0.529 75 V N 2.161 122.076 119.914 0.001 0.000 2.439 75 V HA 0.575 4.695 4.120 -0.000 0.000 0.282 75 V C 0.360 176.454 176.094 -0.001 0.000 1.039 75 V CA -0.115 62.186 62.300 0.000 0.000 0.913 75 V CB 1.444 33.267 31.823 0.001 0.000 0.983 75 V HN 0.564 nan 8.190 nan 0.000 0.460 76 E N 5.868 126.066 120.200 -0.002 0.000 2.212 76 E HA 0.819 5.169 4.350 -0.000 0.000 0.268 76 E C -1.529 175.067 176.600 -0.006 0.000 0.902 76 E CA -0.903 55.494 56.400 -0.004 0.000 0.779 76 E CB 2.412 32.109 29.700 -0.005 0.000 1.172 76 E HN 0.488 nan 8.360 nan 0.000 0.409 77 L N 1.768 122.987 121.223 -0.007 0.000 2.388 77 L HA 0.495 4.835 4.340 -0.000 0.000 0.264 77 L C -2.547 174.313 176.870 -0.016 0.000 0.998 77 L CA -2.762 52.072 54.840 -0.009 0.000 0.817 77 L CB 2.493 44.548 42.059 -0.007 0.000 1.338 77 L HN 0.425 nan 8.230 nan 0.000 0.414 78 P HA 0.185 nan 4.420 nan 0.000 0.281 78 P C -0.852 176.428 177.300 -0.032 0.000 1.286 78 P CA -0.169 62.915 63.100 -0.027 0.000 0.772 78 P CB 1.023 32.709 31.700 -0.023 0.000 0.862 79 V N 0.726 120.613 119.914 -0.046 0.000 3.105 79 V HA 0.962 5.082 4.120 -0.000 0.000 0.311 79 V C -1.058 174.981 176.094 -0.092 0.000 1.287 79 V CA -1.689 60.580 62.300 -0.052 0.000 1.066 79 V CB 1.709 33.511 31.823 -0.035 0.000 1.105 79 V HN 0.372 nan 8.190 nan 0.000 0.462 80 A N -0.125 122.633 122.820 -0.104 0.000 2.273 80 A HA 0.860 5.180 4.320 -0.000 0.000 0.315 80 A C 1.079 178.558 177.584 -0.175 0.000 1.256 80 A CA -0.061 51.865 52.037 -0.185 0.000 0.851 80 A CB 1.002 19.891 19.000 -0.185 0.000 1.172 80 A HN 2.112 nan 8.150 nan 0.000 0.508 81 A N 3.264 125.920 122.820 -0.274 0.000 1.917 81 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 81 A C 0.881 178.454 177.584 -0.019 0.000 1.182 81 A CA 1.841 53.770 52.037 -0.179 0.000 0.633 81 A CB -0.444 18.386 19.000 -0.284 0.000 0.819 81 A HN 1.464 nan 8.150 nan 0.000 0.448 82 W N -4.030 117.252 121.300 -0.031 0.000 2.926 82 W HA 0.703 5.363 4.660 -0.000 0.000 0.361 82 W C -1.083 175.390 176.519 -0.078 0.000 1.195 82 W CA -1.177 56.155 57.345 -0.021 0.000 1.177 82 W CB 0.399 29.857 29.460 -0.003 0.000 1.453 82 W HN -0.087 nan 8.180 nan 0.000 0.571 83 R N 0.891 121.589 120.500 0.329 0.000 2.744 83 R HA 0.538 4.878 4.340 -0.000 0.000 0.279 83 R C -0.819 175.502 176.300 0.033 0.000 0.977 83 R CA -0.823 55.266 56.100 -0.017 0.000 0.906 83 R CB 2.584 32.643 30.300 -0.401 0.000 1.197 83 R HN 0.400 nan 8.270 nan 0.000 0.463 84 S N 1.677 117.324 115.700 -0.089 0.000 2.462 84 S HA 0.480 4.950 4.470 -0.000 0.000 0.294 84 S C -1.382 173.086 174.600 -0.219 0.000 1.144 84 S CA -0.461 57.741 58.200 0.003 0.000 1.088 84 S CB 0.390 63.658 63.200 0.113 0.000 1.009 84 S HN 0.386 nan 8.310 nan 0.000 0.484 85 Y N 3.765 124.108 120.300 0.071 0.000 2.335 85 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 85 Y C -0.165 175.766 175.900 0.052 0.000 0.977 85 Y CA -0.940 57.194 58.100 0.057 0.000 1.114 85 Y CB 1.437 39.928 38.460 0.051 0.000 1.182 85 Y HN 0.546 nan 8.280 nan 0.000 0.463 86 L N 3.345 124.677 121.223 0.181 0.000 2.329 86 L HA 0.955 5.295 4.340 -0.000 0.000 0.279 86 L C -0.951 175.998 176.870 0.132 0.000 1.014 86 L CA -0.713 54.204 54.840 0.129 0.000 0.814 86 L CB 1.437 43.551 42.059 0.091 0.000 1.257 86 L HN 0.655 nan 8.230 nan 0.000 0.424 87 A N 7.001 129.884 122.820 0.105 0.000 2.414 87 A HA 0.763 5.083 4.320 -0.000 0.000 0.286 87 A C -0.922 176.706 177.584 0.074 0.000 1.073 87 A CA -0.582 51.512 52.037 0.095 0.000 0.727 87 A CB 1.012 20.065 19.000 0.088 0.000 1.215 87 A HN 0.787 nan 8.150 nan 0.000 0.430 88 M N 1.489 121.133 119.600 0.073 0.000 2.465 88 M HA 0.705 5.185 4.480 -0.000 0.000 0.316 88 M C -1.150 175.194 176.300 0.073 0.000 1.121 88 M CA -0.781 54.556 55.300 0.062 0.000 0.934 88 M CB 2.248 34.877 32.600 0.048 0.000 1.692 88 M HN 0.258 nan 8.290 nan 0.000 0.444 89 K N 2.908 123.348 120.400 0.067 0.000 2.323 89 K HA 0.642 4.962 4.320 -0.000 0.000 0.259 89 K C -1.811 174.838 176.600 0.081 0.000 0.947 89 K CA -0.652 55.681 56.287 0.078 0.000 0.819 89 K CB 2.614 35.150 32.500 0.060 0.000 1.109 89 K HN 0.759 nan 8.250 nan 0.000 0.429 90 L N 2.269 123.565 121.223 0.122 0.000 2.372 90 L HA 0.353 4.693 4.340 -0.000 0.000 0.273 90 L C -0.879 176.088 176.870 0.163 0.000 0.989 90 L CA 0.005 54.919 54.840 0.122 0.000 0.841 90 L CB 1.766 43.884 42.059 0.099 0.000 1.225 90 L HN 0.447 nan 8.230 nan 0.000 0.414 91 T N 6.643 121.261 114.554 0.105 0.000 2.767 91 T HA 0.635 4.985 4.350 -0.000 0.000 0.288 91 T C -0.133 174.623 174.700 0.093 0.000 0.963 91 T CA 0.028 62.183 62.100 0.092 0.000 1.019 91 T CB 0.478 69.381 68.868 0.059 0.000 0.923 91 T HN 0.415 nan 8.240 nan 0.000 0.468 92 I N 5.405 126.036 120.570 0.102 0.000 2.468 92 I HA 0.317 4.487 4.170 -0.000 0.000 0.285 92 I C -2.489 173.661 176.117 0.054 0.000 1.039 92 I CA -2.715 58.640 61.300 0.092 0.000 1.074 92 I CB 2.400 40.481 38.000 0.136 0.000 1.228 92 I HN 0.304 nan 8.210 nan 0.000 0.436 93 P HA 0.070 nan 4.420 nan 0.000 0.267 93 P C 1.148 178.403 177.300 -0.075 0.000 1.200 93 P CA -0.133 62.982 63.100 0.025 0.000 0.772 93 P CB 0.556 32.355 31.700 0.165 0.000 0.855 94 I N -2.267 118.128 120.570 -0.292 0.000 3.241 94 I HA -0.118 4.052 4.170 -0.000 0.000 0.280 94 I C 0.552 176.427 176.117 -0.403 0.000 1.320 94 I CA 1.337 62.416 61.300 -0.368 0.000 1.413 94 I CB -0.745 36.973 38.000 -0.469 0.000 1.060 94 I HN 0.106 nan 8.210 nan 0.000 0.500 95 F N 2.270 122.231 119.950 0.018 0.000 2.743 95 F HA 0.410 4.937 4.527 -0.000 0.000 0.297 95 F C 1.875 177.686 175.800 0.017 0.000 1.131 95 F CA -0.255 57.754 58.000 0.015 0.000 1.426 95 F CB -0.534 38.473 39.000 0.012 0.000 1.116 95 F HN 0.018 nan 8.300 nan 0.000 0.583 96 A N 1.172 124.077 122.820 0.142 0.000 2.492 96 A HA 0.384 4.704 4.320 -0.000 0.000 0.254 96 A C 0.832 178.459 177.584 0.071 0.000 1.091 96 A CA 0.077 52.174 52.037 0.100 0.000 0.768 96 A CB -0.455 18.591 19.000 0.077 0.000 1.028 96 A HN 0.311 nan 8.150 nan 0.000 0.498 97 T N 0.819 115.412 114.554 0.065 0.000 2.810 97 T HA 0.197 4.547 4.350 -0.000 0.000 0.277 97 T C 1.006 175.727 174.700 0.036 0.000 0.973 97 T CA 0.000 62.129 62.100 0.048 0.000 0.949 97 T CB 0.312 69.206 68.868 0.044 0.000 1.075 97 T HN 0.495 nan 8.240 nan 0.000 0.537 98 N N 0.190 118.908 118.700 0.029 0.000 2.166 98 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 98 N C 2.156 177.675 175.510 0.015 0.000 1.019 98 N CA 1.398 54.461 53.050 0.021 0.000 0.856 98 N CB -0.512 37.986 38.487 0.018 0.000 0.993 98 N HN 0.565 nan 8.380 nan 0.000 0.426 99 S N 0.506 116.215 115.700 0.017 0.000 2.356 99 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 99 S C 1.198 175.805 174.600 0.012 0.000 1.032 99 S CA 1.093 59.300 58.200 0.012 0.000 1.005 99 S CB -0.338 62.870 63.200 0.013 0.000 0.867 99 S HN 0.372 nan 8.310 nan 0.000 0.449 100 D N 0.991 121.403 120.400 0.021 0.000 2.123 100 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 100 D C 2.070 178.380 176.300 0.015 0.000 0.992 100 D CA 1.009 55.023 54.000 0.023 0.000 0.833 100 D CB -0.524 40.300 40.800 0.040 0.000 0.954 100 D HN 0.377 nan 8.370 nan 0.000 0.455 101 C N 0.826 120.134 119.300 0.014 0.000 2.440 101 C HA -0.056 4.404 4.460 -0.000 0.000 0.278 101 C C 2.605 177.583 174.990 -0.020 0.000 1.295 101 C CA 0.229 59.247 59.018 -0.000 0.000 1.738 101 C CB -0.796 26.948 27.740 0.006 0.000 1.987 101 C HN 0.395 nan 8.230 nan 0.000 0.492 102 E N 0.378 120.570 120.200 -0.014 0.000 2.204 102 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 102 E C 1.942 178.528 176.600 -0.022 0.000 0.990 102 E CA 0.797 57.184 56.400 -0.022 0.000 0.821 102 E CB -0.159 29.532 29.700 -0.014 0.000 0.750 102 E HN 0.517 nan 8.360 nan 0.000 0.477 103 L N 0.707 121.922 121.223 -0.013 0.000 2.044 103 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 103 L C 1.975 178.835 176.870 -0.017 0.000 1.075 103 L CA 1.380 56.213 54.840 -0.012 0.000 0.747 103 L CB -0.131 41.926 42.059 -0.003 0.000 0.903 103 L HN 0.095 nan 8.230 nan 0.000 0.435 104 I N -1.505 119.054 120.570 -0.018 0.000 2.208 104 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 104 I C 2.322 178.413 176.117 -0.042 0.000 1.097 104 I CA 1.198 62.483 61.300 -0.024 0.000 1.363 104 I CB -0.391 37.595 38.000 -0.024 0.000 1.051 104 I HN 0.083 nan 8.210 nan 0.000 0.413 105 V N 0.769 120.650 119.914 -0.055 0.000 2.358 105 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 105 V C 2.403 178.467 176.094 -0.051 0.000 1.047 105 V CA 1.767 64.026 62.300 -0.069 0.000 1.035 105 V CB -0.614 31.161 31.823 -0.080 0.000 0.658 105 V HN 0.387 nan 8.190 nan 0.000 0.452 106 K N 0.132 120.508 120.400 -0.038 0.000 2.097 106 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 106 K C 2.285 178.869 176.600 -0.027 0.000 1.049 106 K CA 1.372 57.641 56.287 -0.030 0.000 0.933 106 K CB -0.362 32.124 32.500 -0.023 0.000 0.717 106 K HN 0.485 nan 8.250 nan 0.000 0.442 107 A N 1.375 124.180 122.820 -0.025 0.000 1.902 107 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 107 A C 2.130 179.700 177.584 -0.023 0.000 1.181 107 A CA 1.451 53.476 52.037 -0.020 0.000 0.623 107 A CB -0.415 18.576 19.000 -0.016 0.000 0.818 107 A HN 0.176 nan 8.150 nan 0.000 0.443 108 M N -0.985 118.596 119.600 -0.031 0.000 2.132 108 M HA -0.213 4.267 4.480 -0.000 0.000 0.263 108 M C 2.415 178.697 176.300 -0.030 0.000 1.065 108 M CA 1.641 56.922 55.300 -0.032 0.000 1.122 108 M CB -0.425 32.146 32.600 -0.047 0.000 1.365 108 M HN 0.497 nan 8.290 nan 0.000 0.411 109 Q N -0.299 119.480 119.800 -0.034 0.000 2.119 109 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 109 Q C 2.214 178.200 176.000 -0.022 0.000 0.972 109 Q CA 1.356 57.141 55.803 -0.031 0.000 0.847 109 Q CB -0.351 28.366 28.738 -0.035 0.000 0.903 109 Q HN 0.670 nan 8.270 nan 0.000 0.433 110 G N 1.160 109.947 108.800 -0.021 0.000 2.402 110 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 110 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 110 G C 1.398 176.290 174.900 -0.015 0.000 1.162 110 G CA 0.481 45.571 45.100 -0.016 0.000 0.777 110 G HN 0.264 nan 8.290 nan 0.000 0.539 111 L N 0.133 121.347 121.223 -0.015 0.000 2.081 111 L HA 0.058 4.398 4.340 -0.000 0.000 0.212 111 L C 2.058 178.923 176.870 -0.009 0.000 1.080 111 L CA 1.583 56.416 54.840 -0.012 0.000 0.754 111 L CB -0.112 41.941 42.059 -0.011 0.000 0.893 111 L HN 0.207 nan 8.230 nan 0.000 0.433 112 L N -0.980 120.238 121.223 -0.009 0.000 2.728 112 L HA 0.171 4.511 4.340 -0.000 0.000 0.238 112 L C 0.799 177.666 176.870 -0.005 0.000 1.143 112 L CA -0.295 54.542 54.840 -0.005 0.000 0.937 112 L CB -0.264 41.794 42.059 -0.003 0.000 1.225 112 L HN 0.079 nan 8.230 nan 0.000 0.507 113 K N 1.296 121.691 120.400 -0.008 0.000 2.436 113 K HA 0.003 4.323 4.320 -0.000 0.000 0.275 113 K C -0.246 176.352 176.600 -0.004 0.000 0.999 113 K CA -0.413 55.869 56.287 -0.008 0.000 0.980 113 K CB 0.610 33.105 32.500 -0.010 0.000 0.919 113 K HN -0.054 nan 8.250 nan 0.000 0.484 114 D N 2.186 122.584 120.400 -0.002 0.000 2.488 114 D HA 0.040 4.680 4.640 -0.000 0.000 0.238 114 D C 1.102 177.401 176.300 -0.001 0.000 1.138 114 D CA 1.760 55.761 54.000 0.001 0.000 0.873 114 D CB 0.977 41.778 40.800 0.002 0.000 1.183 114 D HN 0.850 nan 8.370 nan 0.000 0.458 115 G N 2.746 111.547 108.800 0.001 0.000 2.317 115 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.227 115 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.227 115 G C 0.566 175.461 174.900 -0.008 0.000 1.042 115 G CA -0.290 44.810 45.100 -0.001 0.000 0.623 115 G HN 0.519 nan 8.290 nan 0.000 0.509 116 N N 2.178 120.871 118.700 -0.010 0.000 2.444 116 N HA 0.393 5.133 4.740 -0.000 0.000 0.255 116 N C -1.061 174.435 175.510 -0.024 0.000 1.255 116 N CA -0.929 52.110 53.050 -0.018 0.000 0.933 116 N CB 0.634 39.112 38.487 -0.016 0.000 1.143 116 N HN 0.079 nan 8.380 nan 0.000 0.453 117 P HA -0.180 nan 4.420 nan 0.000 0.209 117 P C 1.356 178.634 177.300 -0.037 0.000 1.167 117 P CA 1.165 64.232 63.100 -0.056 0.000 0.941 117 P CB 0.127 31.787 31.700 -0.066 0.000 0.787 118 I N -0.101 120.454 120.570 -0.025 0.000 2.087 118 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 118 I C -0.555 175.563 176.117 0.001 0.000 1.054 118 I CA 2.553 63.847 61.300 -0.010 0.000 1.311 118 I CB -2.353 35.643 38.000 -0.006 0.000 1.024 118 I HN 0.184 nan 8.210 nan 0.000 0.402 119 P HA -0.086 nan 4.420 nan 0.000 0.218 119 P C 1.620 178.930 177.300 0.017 0.000 1.149 119 P CA 1.511 64.617 63.100 0.011 0.000 0.817 119 P CB 0.000 31.705 31.700 0.007 0.000 0.785 120 S N 0.218 115.926 115.700 0.012 0.000 2.387 120 S HA 0.024 4.494 4.470 -0.000 0.000 0.226 120 S C 2.250 176.875 174.600 0.042 0.000 1.026 120 S CA 1.076 59.290 58.200 0.024 0.000 0.972 120 S CB -0.802 62.407 63.200 0.015 0.000 0.814 120 S HN 0.193 nan 8.310 nan 0.000 0.477 121 A N 1.711 124.551 122.820 0.033 0.000 1.873 121 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 121 A C 2.048 179.664 177.584 0.053 0.000 1.186 121 A CA 1.053 53.125 52.037 0.058 0.000 0.616 121 A CB -0.701 18.320 19.000 0.035 0.000 0.823 121 A HN 0.453 nan 8.150 nan 0.000 0.442 122 I N -0.091 120.501 120.570 0.037 0.000 2.163 122 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 122 I C 2.801 178.940 176.117 0.038 0.000 1.085 122 I CA 1.211 62.532 61.300 0.035 0.000 1.347 122 I CB -0.307 37.712 38.000 0.032 0.000 1.044 122 I HN 0.342 nan 8.210 nan 0.000 0.408 123 A N 0.270 123.113 122.820 0.039 0.000 2.216 123 A HA 0.139 4.459 4.320 -0.000 0.000 0.214 123 A C 1.902 179.511 177.584 0.041 0.000 1.160 123 A CA 1.442 53.503 52.037 0.040 0.000 0.725 123 A CB -0.485 18.537 19.000 0.037 0.000 0.784 123 A HN 0.455 nan 8.150 nan 0.000 0.472 124 A N -1.052 121.796 122.820 0.046 0.000 2.564 124 A HA 0.378 4.698 4.320 -0.000 0.000 0.279 124 A C 0.559 178.164 177.584 0.035 0.000 1.232 124 A CA -0.020 52.043 52.037 0.044 0.000 0.950 124 A CB -0.195 18.843 19.000 0.064 0.000 1.138 124 A HN 0.339 nan 8.150 nan 0.000 0.526 125 N N 0.226 118.943 118.700 0.029 0.000 2.721 125 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 125 N C -0.228 175.296 175.510 0.023 0.000 1.072 125 N CA 1.354 54.413 53.050 0.014 0.000 0.710 125 N CB -1.139 37.348 38.487 -0.001 0.000 0.993 125 N HN 0.514 nan 8.380 nan 0.000 0.547 126 S N -1.672 114.058 115.700 0.050 0.000 2.751 126 S HA 0.873 5.343 4.470 -0.000 0.000 0.310 126 S C 0.905 175.560 174.600 0.091 0.000 1.128 126 S CA -0.185 58.063 58.200 0.080 0.000 0.931 126 S CB 2.467 65.754 63.200 0.144 0.000 1.177 126 S HN 0.374 nan 8.310 nan 0.000 0.530 127 G N -0.105 108.772 108.800 0.128 0.000 3.008 127 G HA2 0.633 4.593 3.960 -0.000 0.000 0.181 127 G HA3 0.633 4.593 3.960 -0.000 0.000 0.181 127 G C -0.949 174.026 174.900 0.125 0.000 1.309 127 G CA -0.551 44.609 45.100 0.100 0.000 1.009 127 G HN 0.485 nan 8.290 nan 0.000 0.584 128 I N 0.585 121.194 120.570 0.065 0.000 2.499 128 I HA 0.511 4.681 4.170 -0.000 0.000 0.296 128 I C -0.255 175.897 176.117 0.060 0.000 0.992 128 I CA -0.651 60.630 61.300 -0.032 0.000 1.297 128 I CB 0.683 38.653 38.000 -0.051 0.000 1.410 128 I HN 0.664 nan 8.210 nan 0.000 0.507 129 Y N 0.000 120.300 120.300 0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758