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 3djo_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.293 56.287 0.011 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 2.201 122.408 120.200 0.012 0.000 2.608 2 E HA -0.027 4.334 4.350 0.019 0.000 0.259 2 E C -0.317 176.294 176.600 0.020 0.000 0.951 2 E CA 0.334 56.742 56.400 0.014 0.000 0.945 2 E CB 0.527 30.234 29.700 0.012 0.000 0.916 2 E HN 0.533 nan 8.360 nan 0.000 0.477 3 S N 3.222 118.935 115.700 0.023 0.000 2.585 3 S HA 0.250 4.732 4.470 0.019 0.000 0.273 3 S C 1.109 175.733 174.600 0.042 0.000 1.339 3 S CA -0.197 58.019 58.200 0.027 0.000 1.028 3 S CB 1.717 64.931 63.200 0.023 0.000 0.906 3 S HN 0.632 nan 8.310 nan 0.000 0.528 4 A N 2.720 125.566 122.820 0.043 0.000 1.940 4 A HA 0.120 4.452 4.320 0.019 0.000 0.219 4 A C 2.423 180.066 177.584 0.099 0.000 1.176 4 A CA 1.846 53.922 52.037 0.066 0.000 0.631 4 A CB -1.684 17.346 19.000 0.049 0.000 0.814 4 A HN 1.398 nan 8.150 nan 0.000 0.446 5 A N -0.074 122.786 122.820 0.067 0.000 1.883 5 A HA 0.114 4.445 4.320 0.019 0.000 0.217 5 A C 2.529 180.191 177.584 0.131 0.000 1.186 5 A CA 2.284 54.368 52.037 0.079 0.000 0.624 5 A CB -1.092 17.926 19.000 0.030 0.000 0.822 5 A HN 1.111 nan 8.150 nan 0.000 0.444 6 A N -0.404 122.467 122.820 0.085 0.000 1.933 6 A HA -0.158 4.174 4.320 0.019 0.000 0.218 6 A C 2.133 179.761 177.584 0.074 0.000 1.175 6 A CA 2.003 54.081 52.037 0.070 0.000 0.628 6 A CB -0.441 18.581 19.000 0.037 0.000 0.814 6 A HN 0.583 nan 8.150 nan 0.000 0.444 7 K N -1.473 118.976 120.400 0.081 0.000 2.057 7 K HA -0.157 4.175 4.320 0.019 0.000 0.207 7 K C 1.796 178.442 176.600 0.077 0.000 1.049 7 K CA 1.590 57.911 56.287 0.056 0.000 0.931 7 K CB -0.338 32.198 32.500 0.060 0.000 0.714 7 K HN 0.396 nan 8.250 nan 0.000 0.440 8 F N 2.262 122.239 119.950 0.045 0.000 2.102 8 F HA -0.171 4.368 4.527 0.020 0.000 0.298 8 F C 1.860 177.708 175.800 0.080 0.000 1.105 8 F CA 1.779 59.855 58.000 0.127 0.000 1.239 8 F CB -0.006 39.068 39.000 0.123 0.000 0.991 8 F HN 0.136 nan 8.300 nan 0.000 0.474 9 E N -0.128 120.211 120.200 0.232 0.000 2.077 9 E HA -0.267 4.095 4.350 0.019 0.000 0.193 9 E C 2.329 178.899 176.600 -0.050 0.000 0.989 9 E CA 1.204 57.670 56.400 0.111 0.000 0.800 9 E CB -0.304 29.471 29.700 0.125 0.000 0.746 9 E HN 0.411 nan 8.360 nan 0.000 0.452 10 R N 1.036 121.498 120.500 -0.063 0.000 2.073 10 R HA -0.170 4.182 4.340 0.019 0.000 0.234 10 R C 2.163 178.337 176.300 -0.211 0.000 1.134 10 R CA 1.611 57.646 56.100 -0.108 0.000 0.952 10 R CB 0.048 30.300 30.300 -0.081 0.000 0.850 10 R HN 0.178 nan 8.270 nan 0.000 0.433 11 Q N -1.520 118.068 119.800 -0.353 0.000 2.245 11 Q HA -0.074 4.278 4.340 0.019 0.000 0.201 11 Q C 0.969 176.506 176.000 -0.772 0.000 0.955 11 Q CA 0.858 56.291 55.803 -0.615 0.000 0.870 11 Q CB 0.437 28.634 28.738 -0.900 0.000 0.945 11 Q HN 0.589 nan 8.270 nan 0.000 0.461 12 H N -2.152 116.673 119.070 -0.409 0.000 3.360 12 H HA 0.253 4.821 4.556 0.019 0.000 0.262 12 H C 0.015 175.142 175.328 -0.335 0.000 1.149 12 H CA 0.012 55.761 56.048 -0.499 0.000 1.181 12 H CB 0.940 30.090 29.762 -1.021 0.000 1.564 12 H HN 0.082 nan 8.280 nan 0.000 0.565 13 M N 1.350 120.864 119.600 -0.143 0.000 2.205 13 M HA 0.218 4.710 4.480 0.019 0.000 0.344 13 M C -0.522 175.761 176.300 -0.030 0.000 1.085 13 M CA -0.275 55.006 55.300 -0.032 0.000 1.001 13 M CB 1.652 34.276 32.600 0.039 0.000 1.626 13 M HN -0.037 nan 8.290 nan 0.000 0.442 14 D N 0.948 121.341 120.400 -0.011 0.000 2.735 14 D HA 0.305 4.957 4.640 0.019 0.000 0.291 14 D C 0.324 176.626 176.300 0.003 0.000 1.205 14 D CA 0.045 54.039 54.000 -0.011 0.000 0.777 14 D CB 0.701 41.489 40.800 -0.021 0.000 1.234 14 D HN 0.420 nan 8.370 nan 0.000 0.520 15 S N -0.592 115.115 115.700 0.011 0.000 2.399 15 S HA -0.014 4.468 4.470 0.019 0.000 0.231 15 S C 1.872 176.478 174.600 0.010 0.000 1.022 15 S CA 0.987 59.196 58.200 0.016 0.000 0.983 15 S CB 0.258 63.471 63.200 0.022 0.000 0.803 15 S HN 0.508 nan 8.310 nan 0.000 0.480 16 G N 1.139 109.943 108.800 0.006 0.000 3.088 16 G HA2 0.202 4.174 3.960 0.019 0.000 0.217 16 G HA3 0.202 4.174 3.960 0.019 0.000 0.217 16 G C 0.243 175.146 174.900 0.005 0.000 1.159 16 G CA -0.289 44.814 45.100 0.005 0.000 0.760 16 G HN 0.331 nan 8.290 nan 0.000 0.550 17 N N -0.641 118.061 118.700 0.003 0.000 2.774 17 N HA 0.521 5.272 4.740 0.019 0.000 0.264 17 N C -1.236 174.275 175.510 0.002 0.000 1.415 17 N CA -0.345 52.707 53.050 0.003 0.000 0.815 17 N CB 2.014 40.501 38.487 0.001 0.000 1.514 17 N HN 0.157 nan 8.380 nan 0.000 0.523 18 S N -1.209 114.492 115.700 0.002 0.000 2.607 18 S HA 0.532 5.013 4.470 0.019 0.000 0.273 18 S C -2.408 172.192 174.600 -0.001 0.000 1.148 18 S CA -0.918 57.282 58.200 0.000 0.000 0.833 18 S CB 2.132 65.333 63.200 0.002 0.000 1.130 18 S HN 0.186 nan 8.310 nan 0.000 0.470 19 P HA -0.015 nan 4.420 nan 0.000 0.217 19 P C 1.294 178.594 177.300 -0.001 0.000 1.148 19 P CA 1.228 64.326 63.100 -0.004 0.000 0.828 19 P CB -0.084 31.612 31.700 -0.007 0.000 0.783 20 S N -0.982 114.717 115.700 -0.001 0.000 2.474 20 S HA -0.052 4.430 4.470 0.019 0.000 0.235 20 S C 1.147 175.748 174.600 0.002 0.000 0.997 20 S CA 0.381 58.580 58.200 -0.001 0.000 0.949 20 S CB -0.665 62.534 63.200 -0.001 0.000 0.766 20 S HN 0.231 nan 8.310 nan 0.000 0.517 21 S N 0.658 116.362 115.700 0.007 0.000 2.579 21 S HA 0.190 4.672 4.470 0.019 0.000 0.275 21 S C 0.978 175.589 174.600 0.018 0.000 1.345 21 S CA -0.425 57.783 58.200 0.013 0.000 1.031 21 S CB 0.821 64.032 63.200 0.019 0.000 0.892 21 S HN 0.242 nan 8.310 nan 0.000 0.529 22 S N 1.707 117.418 115.700 0.019 0.000 2.524 22 S HA 0.036 4.517 4.470 0.019 0.000 0.222 22 S C 1.836 176.467 174.600 0.051 0.000 1.040 22 S CA 0.284 58.496 58.200 0.019 0.000 0.915 22 S CB 0.157 63.351 63.200 -0.010 0.000 0.831 22 S HN 0.880 nan 8.310 nan 0.000 0.492 23 S N 1.933 117.664 115.700 0.051 0.000 2.522 23 S HA 0.070 4.551 4.470 0.019 0.000 0.227 23 S C 1.279 175.935 174.600 0.094 0.000 0.986 23 S CA 0.674 58.915 58.200 0.069 0.000 0.929 23 S CB -0.367 62.864 63.200 0.050 0.000 0.769 23 S HN 0.341 nan 8.310 nan 0.000 0.529 24 N N 0.440 119.190 118.700 0.083 0.000 2.398 24 N HA 0.068 4.820 4.740 0.019 0.000 0.188 24 N C 0.988 176.541 175.510 0.072 0.000 1.122 24 N CA -0.016 53.076 53.050 0.070 0.000 0.866 24 N CB -0.578 37.931 38.487 0.036 0.000 0.970 24 N HN 0.557 nan 8.380 nan 0.000 0.462 25 Y N 0.416 120.705 120.300 -0.019 0.000 2.040 25 Y HA -0.374 4.188 4.550 0.020 0.000 0.275 25 Y C 2.231 178.088 175.900 -0.071 0.000 1.171 25 Y CA 2.016 60.081 58.100 -0.059 0.000 1.123 25 Y CB -0.703 37.719 38.460 -0.062 0.000 0.963 25 Y HN 0.146 nan 8.280 nan 0.000 0.493 26 c N 0.917 119.561 118.600 0.074 0.000 2.429 26 c HA -0.198 4.383 4.570 0.019 0.000 0.277 26 c C 2.520 176.536 174.090 -0.123 0.000 1.262 26 c CA 1.269 57.569 56.329 -0.049 0.000 1.733 26 c CB -1.452 41.135 42.510 0.128 0.000 2.010 26 c HN 0.656 nan 8.230 nan 0.000 0.483 27 N N 1.150 119.876 118.700 0.043 0.000 2.061 27 N HA -0.098 4.654 4.740 0.019 0.000 0.193 27 N C 1.599 177.087 175.510 -0.037 0.000 1.030 27 N CA 1.337 54.444 53.050 0.096 0.000 0.856 27 N CB -0.555 37.991 38.487 0.099 0.000 1.023 27 N HN 0.514 nan 8.380 nan 0.000 0.424 28 L N -0.236 120.907 121.223 -0.133 0.000 2.095 28 L HA 0.010 4.362 4.340 0.019 0.000 0.204 28 L C 2.293 178.998 176.870 -0.274 0.000 1.080 28 L CA 0.676 55.409 54.840 -0.178 0.000 0.759 28 L CB -0.263 41.687 42.059 -0.181 0.000 0.914 28 L HN 0.122 nan 8.230 nan 0.000 0.439 29 M N -0.760 118.548 119.600 -0.487 0.000 2.175 29 M HA -0.125 4.366 4.480 0.019 0.000 0.264 29 M C 2.357 178.488 176.300 -0.281 0.000 1.063 29 M CA 1.587 56.519 55.300 -0.613 0.000 1.119 29 M CB -0.543 31.257 32.600 -1.334 0.000 1.377 29 M HN 0.224 nan 8.290 nan 0.000 0.415 30 M N -1.046 118.437 119.600 -0.195 0.000 2.159 30 M HA -0.216 4.276 4.480 0.019 0.000 0.263 30 M C 2.571 178.850 176.300 -0.034 0.000 1.063 30 M CA 1.254 56.494 55.300 -0.099 0.000 1.110 30 M CB -1.804 30.563 32.600 -0.388 0.000 1.374 30 M HN 0.474 nan 8.290 nan 0.000 0.411 31 C N -0.022 119.250 119.300 -0.045 0.000 2.462 31 C HA -0.179 4.293 4.460 0.019 0.000 0.278 31 C C 3.246 178.214 174.990 -0.036 0.000 1.253 31 C CA 1.317 60.325 59.018 -0.017 0.000 1.713 31 C CB -1.244 26.482 27.740 -0.024 0.000 2.049 31 C HN 0.737 nan 8.230 nan 0.000 0.477 32 C N 2.040 121.292 119.300 -0.081 0.000 2.398 32 C HA -0.056 4.415 4.460 0.019 0.000 0.276 32 C C 2.619 177.584 174.990 -0.041 0.000 1.222 32 C CA 1.252 60.222 59.018 -0.080 0.000 1.746 32 C CB -1.482 26.176 27.740 -0.137 0.000 2.039 32 C HN 0.673 nan 8.230 nan 0.000 0.470 33 R N 0.573 121.062 120.500 -0.018 0.000 2.356 33 R HA 0.133 4.484 4.340 0.019 0.000 0.234 33 R C 0.528 176.849 176.300 0.035 0.000 0.929 33 R CA 0.083 56.204 56.100 0.035 0.000 1.084 33 R CB -0.706 29.675 30.300 0.135 0.000 1.105 33 R HN 0.696 nan 8.270 nan 0.000 0.515 34 K N -0.047 120.366 120.400 0.022 0.000 3.125 34 K HA -0.173 4.159 4.320 0.019 0.000 0.268 34 K C 0.267 176.887 176.600 0.035 0.000 1.078 34 K CA 0.736 57.039 56.287 0.028 0.000 0.775 34 K CB -1.433 31.080 32.500 0.022 0.000 1.253 34 K HN 0.180 nan 8.250 nan 0.000 0.486 35 M N -0.024 119.600 119.600 0.040 0.000 2.484 35 M HA 0.007 4.499 4.480 0.019 0.000 0.307 35 M C 0.992 177.352 176.300 0.100 0.000 1.149 35 M CA 0.426 55.751 55.300 0.042 0.000 0.972 35 M CB 0.719 33.318 32.600 -0.002 0.000 1.400 35 M HN 0.303 nan 8.290 nan 0.000 0.508 36 T N -3.559 111.071 114.554 0.126 0.000 3.200 36 T HA 0.305 4.666 4.350 0.019 0.000 0.284 36 T C 0.198 175.056 174.700 0.263 0.000 1.009 36 T CA -0.434 61.791 62.100 0.209 0.000 0.907 36 T CB 0.164 69.153 68.868 0.202 0.000 1.120 36 T HN 0.232 nan 8.240 nan 0.000 0.534 37 Q N 0.681 120.587 119.800 0.177 0.000 2.278 37 Q HA 0.551 4.902 4.340 0.019 0.000 0.257 37 Q C 1.137 177.197 176.000 0.099 0.000 0.928 37 Q CA -0.053 55.861 55.803 0.185 0.000 0.932 37 Q CB 1.497 30.297 28.738 0.103 0.000 1.221 37 Q HN 0.441 nan 8.270 nan 0.000 0.434 38 G N 3.121 111.970 108.800 0.082 0.000 2.900 38 G HA2 -0.345 3.626 3.960 0.019 0.000 0.223 38 G HA3 -0.345 3.626 3.960 0.019 0.000 0.223 38 G C -0.024 174.424 174.900 -0.754 0.000 1.293 38 G CA 0.660 45.632 45.100 -0.213 0.000 0.792 38 G HN 0.630 nan 8.290 nan 0.000 0.527 39 K N -1.149 118.942 120.400 -0.515 0.000 2.578 39 K HA 0.655 4.986 4.320 0.019 0.000 0.287 39 K C -0.799 175.774 176.600 -0.044 0.000 1.010 39 K CA -0.548 55.437 56.287 -0.503 0.000 0.889 39 K CB 0.812 33.139 32.500 -0.288 0.000 1.514 39 K HN 0.375 nan 8.250 nan 0.000 0.424 40 c N 1.772 120.416 118.600 0.074 0.000 2.464 40 c HA 0.289 4.871 4.570 0.019 0.000 0.370 40 c C 0.256 174.426 174.090 0.134 0.000 1.267 40 c CA -0.492 55.940 56.329 0.172 0.000 1.781 40 c CB -0.611 41.965 42.510 0.111 0.000 2.431 40 c HN 0.814 nan 8.230 nan 0.000 0.556 41 K N 4.726 125.231 120.400 0.176 0.000 2.453 41 K HA 0.037 4.369 4.320 0.019 0.000 0.280 41 K C -1.529 175.190 176.600 0.197 0.000 1.045 41 K CA -0.598 55.763 56.287 0.124 0.000 1.059 41 K CB 0.684 33.224 32.500 0.067 0.000 0.901 41 K HN 0.372 nan 8.250 nan 0.000 0.475 42 P HA -0.101 nan 4.420 nan 0.000 0.217 42 P C -0.616 176.777 177.300 0.155 0.000 1.151 42 P CA 0.579 63.744 63.100 0.109 0.000 0.828 42 P CB 0.349 32.079 31.700 0.050 0.000 0.788 43 V N -0.695 119.275 119.914 0.095 0.000 2.733 43 V HA 0.497 4.628 4.120 0.019 0.000 0.306 43 V C -0.859 175.200 176.094 -0.058 0.000 1.084 43 V CA -0.612 61.717 62.300 0.048 0.000 0.905 43 V CB 1.925 33.765 31.823 0.029 0.000 1.010 43 V HN -0.054 nan 8.190 nan 0.000 0.424 44 N N 1.334 119.945 118.700 -0.147 0.000 2.371 44 N HA 0.607 5.358 4.740 0.019 0.000 0.280 44 N C -1.199 174.013 175.510 -0.497 0.000 1.084 44 N CA -0.260 52.576 53.050 -0.357 0.000 0.892 44 N CB 2.420 40.646 38.487 -0.434 0.000 1.653 44 N HN 0.635 nan 8.380 nan 0.000 0.480 45 T N 2.583 116.693 114.554 -0.741 0.000 2.797 45 T HA 0.505 4.866 4.350 0.019 0.000 0.279 45 T C -0.920 173.234 174.700 -0.910 0.000 0.991 45 T CA -0.153 61.457 62.100 -0.817 0.000 0.979 45 T CB 0.178 68.272 68.868 -1.291 0.000 0.943 45 T HN 0.243 nan 8.240 nan 0.000 0.444 46 F N 1.722 121.473 119.950 -0.332 0.000 2.421 46 F HA 0.576 5.114 4.527 0.018 0.000 0.337 46 F C 0.143 175.636 175.800 -0.511 0.000 1.105 46 F CA -0.977 56.844 58.000 -0.299 0.000 1.049 46 F CB 1.307 40.269 39.000 -0.065 0.000 1.139 46 F HN 0.172 nan 8.300 nan 0.000 0.479 47 V N 3.539 123.307 119.914 -0.244 0.000 2.435 47 V HA 0.240 4.372 4.120 0.019 0.000 0.290 47 V C 0.237 176.147 176.094 -0.305 0.000 1.030 47 V CA -0.650 61.483 62.300 -0.277 0.000 0.881 47 V CB 1.364 33.173 31.823 -0.023 0.000 0.983 47 V HN 0.763 nan 8.190 nan 0.000 0.445 48 H N 1.087 120.195 119.070 0.062 0.000 2.586 48 H HA 0.292 4.859 4.556 0.018 0.000 0.273 48 H C 0.598 175.942 175.328 0.026 0.000 0.997 48 H CA -0.228 55.840 56.048 0.033 0.000 1.177 48 H CB 0.650 30.408 29.762 -0.007 0.000 1.471 48 H HN 0.586 nan 8.280 nan 0.000 0.538 49 E N 1.611 121.867 120.200 0.092 0.000 2.391 49 E HA 0.067 4.429 4.350 0.019 0.000 0.255 49 E C 0.713 177.347 176.600 0.057 0.000 1.187 49 E CA -0.164 56.275 56.400 0.064 0.000 0.941 49 E CB 0.840 30.567 29.700 0.045 0.000 1.010 49 E HN 0.238 nan 8.360 nan 0.000 0.458 50 S N 0.187 115.913 115.700 0.043 0.000 2.573 50 S HA -0.035 4.446 4.470 0.019 0.000 0.277 50 S C 1.159 175.781 174.600 0.036 0.000 1.346 50 S CA -0.603 57.619 58.200 0.037 0.000 1.034 50 S CB 0.554 63.769 63.200 0.026 0.000 0.879 50 S HN 0.496 nan 8.310 nan 0.000 0.528 51 L N 2.547 123.791 121.223 0.034 0.000 2.079 51 L HA -0.004 4.347 4.340 0.019 0.000 0.210 51 L C 2.594 179.477 176.870 0.022 0.000 1.081 51 L CA 2.379 57.238 54.840 0.031 0.000 0.752 51 L CB -1.586 40.490 42.059 0.029 0.000 0.896 51 L HN 0.962 nan 8.230 nan 0.000 0.433 52 A N -0.782 122.048 122.820 0.017 0.000 1.883 52 A HA -0.256 4.075 4.320 0.019 0.000 0.217 52 A C 2.022 179.611 177.584 0.008 0.000 1.186 52 A CA 2.057 54.100 52.037 0.009 0.000 0.624 52 A CB -0.910 18.095 19.000 0.008 0.000 0.822 52 A HN 0.523 nan 8.150 nan 0.000 0.444 53 D N -0.536 119.873 120.400 0.014 0.000 2.144 53 D HA -0.083 4.568 4.640 0.019 0.000 0.199 53 D C 2.049 178.359 176.300 0.017 0.000 0.984 53 D CA 1.356 55.365 54.000 0.015 0.000 0.834 53 D CB -0.322 40.490 40.800 0.020 0.000 0.955 53 D HN 0.225 nan 8.370 nan 0.000 0.465 54 V N 0.787 120.715 119.914 0.024 0.000 2.379 54 V HA -0.193 3.938 4.120 0.019 0.000 0.245 54 V C 2.267 178.368 176.094 0.013 0.000 1.044 54 V CA 1.381 63.699 62.300 0.031 0.000 1.036 54 V CB -0.332 31.521 31.823 0.050 0.000 0.664 54 V HN 0.150 nan 8.190 nan 0.000 0.453 55 K N 0.492 120.895 120.400 0.005 0.000 2.103 55 K HA -0.168 4.164 4.320 0.019 0.000 0.207 55 K C 2.221 178.798 176.600 -0.037 0.000 1.048 55 K CA 1.514 57.792 56.287 -0.014 0.000 0.930 55 K CB -0.429 32.064 32.500 -0.011 0.000 0.716 55 K HN 0.482 nan 8.250 nan 0.000 0.444 56 A N 0.925 123.729 122.820 -0.026 0.000 2.070 56 A HA -0.098 4.233 4.320 0.019 0.000 0.220 56 A C 2.214 179.768 177.584 -0.051 0.000 1.159 56 A CA 1.112 53.127 52.037 -0.037 0.000 0.656 56 A CB -0.475 18.516 19.000 -0.016 0.000 0.800 56 A HN 0.080 nan 8.150 nan 0.000 0.453 57 V N -0.889 119.004 119.914 -0.034 0.000 2.469 57 V HA -0.321 3.810 4.120 0.019 0.000 0.251 57 V C 2.381 178.415 176.094 -0.100 0.000 1.064 57 V CA 1.877 64.165 62.300 -0.020 0.000 1.066 57 V CB -1.217 30.614 31.823 0.013 0.000 0.667 57 V HN 0.712 nan 8.190 nan 0.000 0.461 58 c N -0.117 118.358 118.600 -0.208 0.000 2.430 58 c HA -0.042 4.539 4.570 0.019 0.000 0.288 58 c C 2.489 176.143 174.090 -0.728 0.000 1.448 58 c CA 1.064 57.068 56.329 -0.542 0.000 1.784 58 c CB -1.289 41.011 42.510 -0.350 0.000 1.776 58 c HN 0.564 nan 8.230 nan 0.000 0.547 59 S N -0.504 114.993 115.700 -0.338 0.000 2.554 59 S HA 0.111 4.593 4.470 0.019 0.000 0.226 59 S C 0.762 175.312 174.600 -0.082 0.000 0.980 59 S CA -0.076 57.996 58.200 -0.215 0.000 0.939 59 S CB 0.199 63.328 63.200 -0.119 0.000 0.832 59 S HN 0.695 nan 8.310 nan 0.000 0.486 60 Q N 1.251 121.031 119.800 -0.034 0.000 2.846 60 Q HA 0.345 4.697 4.340 0.019 0.000 0.185 60 Q C 0.081 176.193 176.000 0.188 0.000 1.105 60 Q CA -0.683 55.162 55.803 0.071 0.000 0.724 60 Q CB 0.319 29.093 28.738 0.060 0.000 4.033 60 Q HN 0.044 nan 8.270 nan 0.000 0.373 61 K N 1.962 122.451 120.400 0.149 0.000 2.383 61 K HA 0.025 4.356 4.320 0.019 0.000 0.286 61 K C -0.629 176.025 176.600 0.089 0.000 1.051 61 K CA -0.062 56.287 56.287 0.104 0.000 0.974 61 K CB 0.440 32.958 32.500 0.030 0.000 0.968 61 K HN 0.160 nan 8.250 nan 0.000 0.475 62 K N 3.606 124.011 120.400 0.008 0.000 2.447 62 K HA 0.049 4.380 4.320 0.019 0.000 0.281 62 K C -0.182 176.298 176.600 -0.201 0.000 1.031 62 K CA 0.036 56.160 56.287 -0.271 0.000 1.019 62 K CB 0.603 32.968 32.500 -0.226 0.000 0.918 62 K HN 0.514 nan 8.250 nan 0.000 0.476 63 V N -0.568 119.194 119.914 -0.253 0.000 3.160 63 V HA 0.488 4.619 4.120 0.019 0.000 0.310 63 V C 0.055 176.048 176.094 -0.169 0.000 1.181 63 V CA -1.164 61.039 62.300 -0.162 0.000 1.047 63 V CB 1.424 33.178 31.823 -0.116 0.000 1.068 63 V HN 0.784 nan 8.190 nan 0.000 0.441 64 T N -0.448 114.035 114.554 -0.118 0.000 2.916 64 T HA 0.335 4.697 4.350 0.019 0.000 0.303 64 T C 0.231 174.872 174.700 -0.099 0.000 1.025 64 T CA -0.186 61.853 62.100 -0.103 0.000 1.142 64 T CB -0.036 68.788 68.868 -0.073 0.000 0.947 64 T HN 0.970 nan 8.240 nan 0.000 0.544 65 c N 4.069 122.609 118.600 -0.101 0.000 2.539 65 c HA 0.307 4.889 4.570 0.019 0.000 0.392 65 c C 2.172 176.225 174.090 -0.061 0.000 1.269 65 c CA -0.828 55.448 56.329 -0.088 0.000 2.250 65 c CB 0.322 42.767 42.510 -0.110 0.000 2.584 65 c HN 0.998 nan 8.230 nan 0.000 0.589 66 K N 1.922 122.299 120.400 -0.038 0.000 2.211 66 K HA -0.154 4.178 4.320 0.019 0.000 0.204 66 K C 1.292 177.879 176.600 -0.023 0.000 1.047 66 K CA 1.580 57.858 56.287 -0.016 0.000 0.935 66 K CB -0.101 32.410 32.500 0.018 0.000 0.728 66 K HN 0.784 nan 8.250 nan 0.000 0.452 67 N N -0.521 118.151 118.700 -0.046 0.000 2.268 67 N HA 0.005 4.757 4.740 0.019 0.000 0.204 67 N C 0.874 176.350 175.510 -0.056 0.000 1.124 67 N CA 0.818 53.837 53.050 -0.051 0.000 0.838 67 N CB 0.580 39.023 38.487 -0.075 0.000 0.994 67 N HN 0.201 nan 8.380 nan 0.000 0.489 68 G N -0.440 108.325 108.800 -0.058 0.000 2.184 68 G HA2 -0.327 3.644 3.960 0.019 0.000 0.264 68 G HA3 -0.327 3.644 3.960 0.019 0.000 0.264 68 G C -0.100 174.762 174.900 -0.064 0.000 0.975 68 G CA 0.354 45.421 45.100 -0.055 0.000 0.642 68 G HN 0.518 nan 8.290 nan 0.000 0.536 69 Q N -0.130 119.623 119.800 -0.079 0.000 2.471 69 Q HA 0.466 4.818 4.340 0.019 0.000 0.223 69 Q C 1.229 177.174 176.000 -0.091 0.000 1.045 69 Q CA 0.836 56.591 55.803 -0.081 0.000 0.956 69 Q CB 0.418 29.099 28.738 -0.095 0.000 1.249 69 Q HN 0.494 nan 8.270 nan 0.000 0.549 70 T N -1.907 112.596 114.554 -0.086 0.000 3.293 70 T HA 0.135 4.497 4.350 0.019 0.000 0.276 70 T C 0.081 174.702 174.700 -0.131 0.000 1.003 70 T CA -0.591 61.444 62.100 -0.108 0.000 0.916 70 T CB -0.305 68.514 68.868 -0.081 0.000 1.134 70 T HN 0.599 nan 8.240 nan 0.000 0.530 71 N N -0.027 118.602 118.700 -0.119 0.000 2.338 71 N HA 0.183 4.935 4.740 0.019 0.000 0.251 71 N C -0.544 174.911 175.510 -0.091 0.000 1.199 71 N CA -0.440 52.575 53.050 -0.059 0.000 0.879 71 N CB -0.561 37.945 38.487 0.031 0.000 1.159 71 N HN 0.303 nan 8.380 nan 0.000 0.514 72 c N 0.682 119.108 118.600 -0.290 0.000 2.366 72 c HA 0.624 5.206 4.570 0.019 0.000 0.345 72 c C -0.757 173.026 174.090 -0.512 0.000 1.209 72 c CA -0.367 55.824 56.329 -0.229 0.000 2.050 72 c CB -0.451 41.965 42.510 -0.158 0.000 2.359 72 c HN 0.393 nan 8.230 nan 0.000 0.527 73 Y N 0.595 120.861 120.300 -0.056 0.000 2.504 73 Y HA 0.476 5.037 4.550 0.019 0.000 0.344 73 Y C -0.071 175.794 175.900 -0.059 0.000 1.023 73 Y CA -0.500 57.571 58.100 -0.048 0.000 1.020 73 Y CB 1.233 39.672 38.460 -0.035 0.000 1.282 73 Y HN 0.618 nan 8.280 nan 0.000 0.454 74 Q N 1.959 121.812 119.800 0.089 0.000 2.282 74 Q HA 0.517 4.868 4.340 0.019 0.000 0.260 74 Q C -0.524 175.526 176.000 0.084 0.000 0.964 74 Q CA -0.864 54.964 55.803 0.042 0.000 0.880 74 Q CB 1.351 30.083 28.738 -0.010 0.000 1.286 74 Q HN 0.815 nan 8.270 nan 0.000 0.445 75 S N 2.496 118.258 115.700 0.103 0.000 2.572 75 S HA 0.032 4.514 4.470 0.019 0.000 0.279 75 S C 0.786 175.514 174.600 0.215 0.000 1.341 75 S CA -0.081 58.197 58.200 0.129 0.000 1.043 75 S CB 0.957 64.218 63.200 0.102 0.000 0.887 75 S HN 0.841 nan 8.310 nan 0.000 0.516 76 K N 1.193 121.684 120.400 0.151 0.000 2.288 76 K HA 0.084 4.415 4.320 0.019 0.000 0.201 76 K C 0.271 177.019 176.600 0.247 0.000 1.048 76 K CA 0.554 56.933 56.287 0.153 0.000 0.956 76 K CB -0.121 32.429 32.500 0.083 0.000 0.746 76 K HN 0.414 nan 8.250 nan 0.000 0.461 77 S N 0.604 116.404 115.700 0.167 0.000 2.667 77 S HA 0.250 4.732 4.470 0.019 0.000 0.292 77 S C -0.785 173.582 174.600 -0.388 0.000 1.126 77 S CA -0.817 57.371 58.200 -0.019 0.000 0.881 77 S CB 1.914 65.106 63.200 -0.014 0.000 1.132 77 S HN 0.418 nan 8.310 nan 0.000 0.492 78 T N 0.086 114.276 114.554 -0.606 0.000 2.900 78 T HA 0.557 4.918 4.350 0.019 0.000 0.307 78 T C -0.152 174.437 174.700 -0.186 0.000 1.065 78 T CA -0.240 61.562 62.100 -0.497 0.000 1.105 78 T CB -0.060 68.608 68.868 -0.334 0.000 0.979 78 T HN 0.469 nan 8.240 nan 0.000 0.544 79 M N 1.216 120.757 119.600 -0.098 0.000 2.591 79 M HA 0.397 4.889 4.480 0.019 0.000 0.306 79 M C -0.017 176.290 176.300 0.012 0.000 1.190 79 M CA -0.878 54.410 55.300 -0.019 0.000 0.889 79 M CB 2.748 35.359 32.600 0.019 0.000 1.728 79 M HN 0.572 nan 8.290 nan 0.000 0.458 80 R N 2.905 123.428 120.500 0.038 0.000 2.296 80 R HA 0.498 4.849 4.340 0.019 0.000 0.323 80 R C -0.565 175.794 176.300 0.098 0.000 1.067 80 R CA 0.082 56.232 56.100 0.083 0.000 0.946 80 R CB -0.152 30.211 30.300 0.106 0.000 0.991 80 R HN 0.605 nan 8.270 nan 0.000 0.448 81 I N -1.838 118.779 120.570 0.079 0.000 3.042 81 I HA 0.582 4.764 4.170 0.019 0.000 0.310 81 I C -0.815 175.336 176.117 0.056 0.000 1.117 81 I CA -0.865 60.414 61.300 -0.035 0.000 1.003 81 I CB 2.897 40.882 38.000 -0.025 0.000 1.228 81 I HN 0.190 nan 8.210 nan 0.000 0.443 82 T N 1.873 116.444 114.554 0.028 0.000 2.809 82 T HA 0.345 4.707 4.350 0.019 0.000 0.284 82 T C -1.037 173.709 174.700 0.076 0.000 0.992 82 T CA -0.332 61.846 62.100 0.130 0.000 0.957 82 T CB 1.078 70.096 68.868 0.251 0.000 0.942 82 T HN 0.491 nan 8.240 nan 0.000 0.439 83 D N 1.921 122.351 120.400 0.050 0.000 2.264 83 D HA 0.332 4.983 4.640 0.019 0.000 0.250 83 D C -0.422 175.929 176.300 0.085 0.000 1.113 83 D CA -0.293 53.716 54.000 0.016 0.000 0.871 83 D CB 0.918 41.730 40.800 0.019 0.000 1.167 83 D HN 0.490 nan 8.370 nan 0.000 0.447 84 c N 3.274 121.908 118.600 0.057 0.000 2.271 84 c HA 0.524 5.105 4.570 0.019 0.000 0.323 84 c C 0.391 174.594 174.090 0.189 0.000 1.245 84 c CA -0.808 55.588 56.329 0.111 0.000 1.548 84 c CB -0.191 42.303 42.510 -0.027 0.000 2.214 84 c HN 0.439 nan 8.230 nan 0.000 0.477 85 R N 2.362 123.032 120.500 0.284 0.000 2.439 85 R HA 0.344 4.695 4.340 0.019 0.000 0.310 85 R C -0.251 176.189 176.300 0.233 0.000 0.955 85 R CA -0.213 56.030 56.100 0.238 0.000 0.853 85 R CB 0.596 30.968 30.300 0.121 0.000 1.171 85 R HN 0.820 nan 8.270 nan 0.000 0.449 86 E N 2.804 123.068 120.200 0.107 0.000 2.465 86 E HA 0.002 4.364 4.350 0.019 0.000 0.260 86 E C -0.444 176.086 176.600 -0.116 0.000 0.980 86 E CA 0.154 56.404 56.400 -0.250 0.000 0.927 86 E CB 0.594 30.136 29.700 -0.264 0.000 0.934 86 E HN 0.735 nan 8.360 nan 0.000 0.459 87 T N 1.165 115.634 114.554 -0.141 0.000 2.816 87 T HA 0.274 4.636 4.350 0.019 0.000 0.282 87 T C 1.325 175.989 174.700 -0.060 0.000 0.993 87 T CA -0.340 61.722 62.100 -0.063 0.000 0.994 87 T CB 1.497 70.337 68.868 -0.046 0.000 1.025 87 T HN 0.501 nan 8.240 nan 0.000 0.529 88 G N 0.236 109.017 108.800 -0.031 0.000 2.432 88 G HA2 -0.130 3.842 3.960 0.019 0.000 0.219 88 G HA3 -0.130 3.842 3.960 0.019 0.000 0.219 88 G C 1.563 176.447 174.900 -0.027 0.000 1.135 88 G CA 0.579 45.664 45.100 -0.024 0.000 0.767 88 G HN 0.699 nan 8.290 nan 0.000 0.550 89 S N -0.217 115.465 115.700 -0.030 0.000 2.562 89 S HA 0.178 4.659 4.470 0.019 0.000 0.221 89 S C 1.306 175.882 174.600 -0.040 0.000 0.975 89 S CA -0.012 58.172 58.200 -0.027 0.000 0.918 89 S CB 0.077 63.265 63.200 -0.020 0.000 0.772 89 S HN 0.338 nan 8.310 nan 0.000 0.531 90 S N 2.414 118.074 115.700 -0.066 0.000 2.549 90 S HA 0.238 4.719 4.470 0.019 0.000 0.283 90 S C -0.329 174.240 174.600 -0.050 0.000 1.320 90 S CA 0.057 58.203 58.200 -0.091 0.000 1.058 90 S CB 0.193 63.282 63.200 -0.184 0.000 0.882 90 S HN 0.099 nan 8.310 nan 0.000 0.498 91 K N 4.027 124.410 120.400 -0.029 0.000 2.619 91 K HA 0.107 4.438 4.320 0.019 0.000 0.251 91 K C -1.476 175.148 176.600 0.040 0.000 0.987 91 K CA -0.575 55.721 56.287 0.014 0.000 0.844 91 K CB 1.065 33.569 32.500 0.006 0.000 1.237 91 K HN 0.808 nan 8.250 nan 0.000 0.447 92 Y N 5.664 125.945 120.300 -0.031 0.000 2.805 92 Y HA -0.030 4.531 4.550 0.019 0.000 0.337 92 Y C -1.060 174.835 175.900 -0.009 0.000 1.252 92 Y CA -0.183 57.908 58.100 -0.016 0.000 1.515 92 Y CB 0.774 39.230 38.460 -0.008 0.000 1.305 92 Y HN 0.469 nan 8.280 nan 0.000 0.600 93 P HA 0.039 nan 4.420 nan 0.000 0.249 93 P C -0.991 176.074 177.300 -0.392 0.000 1.229 93 P CA 0.504 62.943 63.100 -1.103 0.000 0.788 93 P CB 0.032 31.153 31.700 -0.964 0.000 1.072 94 N N 0.274 118.853 118.700 -0.202 0.000 2.968 94 N HA 0.130 4.882 4.740 0.019 0.000 0.271 94 N C -0.503 174.973 175.510 -0.057 0.000 1.174 94 N CA -0.312 52.680 53.050 -0.098 0.000 1.096 94 N CB -0.329 38.115 38.487 -0.072 0.000 1.403 94 N HN 0.074 nan 8.380 nan 0.000 0.522 95 c N 2.072 120.661 118.600 -0.020 0.000 2.555 95 c HA 0.528 5.110 4.570 0.019 0.000 0.385 95 c C 1.006 175.038 174.090 -0.097 0.000 1.296 95 c CA -0.845 55.460 56.329 -0.039 0.000 1.757 95 c CB -1.491 41.100 42.510 0.135 0.000 2.445 95 c HN 0.589 nan 8.230 nan 0.000 0.571 96 A N 4.076 126.730 122.820 -0.277 0.000 2.318 96 A HA 0.818 5.150 4.320 0.019 0.000 0.324 96 A C -1.240 176.101 177.584 -0.405 0.000 1.170 96 A CA -0.329 51.595 52.037 -0.190 0.000 0.810 96 A CB 0.579 19.519 19.000 -0.099 0.000 1.198 96 A HN 0.809 nan 8.150 nan 0.000 0.484 97 Y N 0.705 121.026 120.300 0.036 0.000 2.462 97 Y HA 0.539 5.100 4.550 0.017 0.000 0.346 97 Y C 0.215 176.146 175.900 0.051 0.000 0.976 97 Y CA -0.858 57.271 58.100 0.047 0.000 1.044 97 Y CB 2.158 40.656 38.460 0.063 0.000 1.230 97 Y HN 0.671 nan 8.280 nan 0.000 0.455 98 K N 1.291 121.809 120.400 0.197 0.000 2.258 98 K HA 0.356 4.687 4.320 0.019 0.000 0.284 98 K C -0.821 175.882 176.600 0.171 0.000 1.051 98 K CA -0.091 56.282 56.287 0.144 0.000 0.923 98 K CB 0.648 33.204 32.500 0.094 0.000 1.046 98 K HN 0.621 nan 8.250 nan 0.000 0.474 99 T N 4.220 118.865 114.554 0.151 0.000 2.743 99 T HA 0.279 4.641 4.350 0.019 0.000 0.293 99 T C -0.734 174.024 174.700 0.096 0.000 0.945 99 T CA -0.331 61.861 62.100 0.152 0.000 1.030 99 T CB 0.737 69.706 68.868 0.167 0.000 0.912 99 T HN 0.590 nan 8.240 nan 0.000 0.483 100 T N 4.843 119.449 114.554 0.087 0.000 2.815 100 T HA 0.289 4.651 4.350 0.019 0.000 0.289 100 T C -0.137 174.589 174.700 0.043 0.000 1.000 100 T CA -0.780 61.353 62.100 0.056 0.000 0.958 100 T CB 1.165 70.066 68.868 0.055 0.000 0.944 100 T HN 0.482 nan 8.240 nan 0.000 0.442 101 Q N 2.191 122.002 119.800 0.018 0.000 2.295 101 Q HA 0.546 4.897 4.340 0.019 0.000 0.259 101 Q C -0.217 175.796 176.000 0.023 0.000 0.976 101 Q CA -0.541 55.267 55.803 0.008 0.000 0.923 101 Q CB 1.689 30.409 28.738 -0.031 0.000 1.185 101 Q HN 0.548 nan 8.270 nan 0.000 0.410 102 V N 1.101 121.037 119.914 0.037 0.000 2.962 102 V HA 0.485 4.616 4.120 0.019 0.000 0.313 102 V C -1.399 174.717 176.094 0.037 0.000 1.099 102 V CA -0.676 61.647 62.300 0.037 0.000 0.971 102 V CB 2.469 34.319 31.823 0.045 0.000 1.028 102 V HN 0.815 nan 8.190 nan 0.000 0.430 103 E N 3.949 124.165 120.200 0.026 0.000 2.331 103 E HA 0.551 4.912 4.350 0.019 0.000 0.243 103 E C -1.218 175.381 176.600 -0.001 0.000 0.925 103 E CA -0.524 55.881 56.400 0.008 0.000 0.760 103 E CB 1.834 31.531 29.700 -0.005 0.000 1.254 103 E HN 0.682 nan 8.360 nan 0.000 0.419 104 K N 0.971 121.374 120.400 0.004 0.000 2.509 104 K HA 0.390 4.721 4.320 0.019 0.000 0.266 104 K C -0.685 175.904 176.600 -0.019 0.000 0.987 104 K CA -0.955 55.344 56.287 0.021 0.000 0.868 104 K CB 1.830 34.383 32.500 0.089 0.000 1.421 104 K HN 0.389 nan 8.250 nan 0.000 0.444 105 H N 1.669 120.763 119.070 0.040 0.000 2.815 105 H HA 0.128 4.690 4.556 0.011 0.000 0.350 105 H C 0.156 175.497 175.328 0.022 0.000 1.080 105 H CA 0.335 56.399 56.048 0.027 0.000 1.433 105 H CB 0.484 30.253 29.762 0.012 0.000 1.432 105 H HN 0.466 nan 8.280 nan 0.000 0.592 106 I N 0.311 120.938 120.570 0.096 0.000 2.607 106 I HA 0.517 4.698 4.170 0.019 0.000 0.305 106 I C -0.490 175.538 176.117 -0.147 0.000 0.995 106 I CA -0.945 60.325 61.300 -0.050 0.000 1.148 106 I CB 1.608 39.583 38.000 -0.040 0.000 1.323 106 I HN 0.329 nan 8.210 nan 0.000 0.461 107 I N 5.519 125.878 120.570 -0.352 0.000 2.418 107 I HA 0.436 4.617 4.170 0.019 0.000 0.287 107 I C -0.477 175.412 176.117 -0.381 0.000 1.008 107 I CA -0.925 60.224 61.300 -0.250 0.000 1.104 107 I CB 1.971 39.873 38.000 -0.162 0.000 1.264 107 I HN 0.538 nan 8.210 nan 0.000 0.438 108 V N 2.826 122.629 119.914 -0.184 0.000 2.769 108 V HA 0.899 5.031 4.120 0.019 0.000 0.312 108 V C 0.117 176.234 176.094 0.039 0.000 1.061 108 V CA -0.725 61.511 62.300 -0.107 0.000 0.931 108 V CB 1.639 33.430 31.823 -0.054 0.000 1.010 108 V HN 0.743 nan 8.190 nan 0.000 0.433 109 A N 2.531 125.400 122.820 0.080 0.000 2.331 109 A HA 0.701 5.033 4.320 0.019 0.000 0.283 109 A C 0.043 177.699 177.584 0.120 0.000 1.142 109 A CA -0.253 51.835 52.037 0.085 0.000 0.812 109 A CB 0.208 19.219 19.000 0.017 0.000 1.074 109 A HN 1.145 nan 8.150 nan 0.000 0.497 110 c N 1.123 119.818 118.600 0.158 0.000 2.493 110 c HA 0.975 5.557 4.570 0.019 0.000 0.326 110 c C 0.794 174.932 174.090 0.079 0.000 1.200 110 c CA 0.078 56.470 56.329 0.104 0.000 1.739 110 c CB 1.184 43.727 42.510 0.056 0.000 2.300 110 c HN 1.231 nan 8.230 nan 0.000 0.500 111 G N 0.065 108.891 108.800 0.043 0.000 2.660 111 G HA2 0.792 4.764 3.960 0.019 0.000 0.290 111 G HA3 0.792 4.764 3.960 0.019 0.000 0.290 111 G C -0.529 174.382 174.900 0.017 0.000 1.432 111 G CA 0.446 45.566 45.100 0.032 0.000 0.807 111 G HN 1.849 nan 8.290 nan 0.000 0.485 112 G N -0.451 108.358 108.800 0.014 0.000 2.756 112 G HA2 0.253 4.224 3.960 0.019 0.000 0.678 112 G HA3 0.253 4.224 3.960 0.019 0.000 0.678 112 G C -1.025 173.875 174.900 0.001 0.000 1.349 112 G CA -0.414 44.691 45.100 0.008 0.000 0.847 112 G HN 0.847 nan 8.290 nan 0.000 0.548 113 K N 1.509 121.909 120.400 -0.001 0.000 2.640 113 K HA 0.391 4.723 4.320 0.019 0.000 0.245 113 K C -1.878 174.718 176.600 -0.006 0.000 0.962 113 K CA -1.174 55.110 56.287 -0.005 0.000 0.896 113 K CB 1.924 34.422 32.500 -0.003 0.000 1.147 113 K HN 0.721 nan 8.250 nan 0.000 0.445 114 P HA 0.096 nan 4.420 nan 0.000 0.269 114 P C -0.119 177.167 177.300 -0.024 0.000 1.215 114 P CA -0.332 62.756 63.100 -0.020 0.000 0.780 114 P CB 0.745 32.431 31.700 -0.023 0.000 0.898 115 S N 0.690 116.367 115.700 -0.038 0.000 2.481 115 S HA 0.310 4.791 4.470 0.019 0.000 0.282 115 S C 0.160 174.726 174.600 -0.056 0.000 1.243 115 S CA -0.601 57.571 58.200 -0.046 0.000 1.078 115 S CB -0.811 62.342 63.200 -0.080 0.000 0.916 115 S HN 0.384 nan 8.310 nan 0.000 0.495 116 V N 3.432 123.330 119.914 -0.027 0.000 3.074 116 V HA 0.772 4.904 4.120 0.019 0.000 0.314 116 V C -2.948 173.149 176.094 0.005 0.000 1.117 116 V CA -3.040 59.249 62.300 -0.018 0.000 1.014 116 V CB 1.240 33.060 31.823 -0.004 0.000 1.057 116 V HN 0.548 nan 8.190 nan 0.000 0.438 117 P HA 0.264 nan 4.420 nan 0.000 0.268 117 P C 0.512 177.848 177.300 0.060 0.000 1.204 117 P CA 0.288 63.415 63.100 0.044 0.000 0.768 117 P CB 1.005 32.735 31.700 0.049 0.000 0.842 118 V N -0.320 119.646 119.914 0.087 0.000 3.562 118 V HA 0.356 4.488 4.120 0.019 0.000 0.270 118 V C 0.151 176.339 176.094 0.156 0.000 1.418 118 V CA 0.418 62.776 62.300 0.098 0.000 1.033 118 V CB -0.714 31.158 31.823 0.081 0.000 0.820 118 V HN 0.523 nan 8.190 nan 0.000 0.441 119 H N -0.383 118.713 119.070 0.043 0.000 2.954 119 H HA 0.575 5.141 4.556 0.018 0.000 0.361 119 H C -1.910 173.463 175.328 0.074 0.000 1.122 119 H CA -0.722 55.358 56.048 0.054 0.000 1.217 119 H CB 2.118 31.898 29.762 0.030 0.000 1.776 119 H HN 0.168 nan 8.280 nan 0.000 0.533 120 F N 4.741 124.582 119.950 -0.183 0.000 2.350 120 F HA 0.196 4.731 4.527 0.014 0.000 0.365 120 F C 0.561 176.333 175.800 -0.047 0.000 1.122 120 F CA -0.313 57.633 58.000 -0.089 0.000 1.139 120 F CB 0.789 39.700 39.000 -0.148 0.000 1.220 120 F HN 0.751 nan 8.300 nan 0.000 0.499 121 D N 3.689 124.045 120.400 -0.074 0.000 2.149 121 D HA 0.308 4.959 4.640 0.019 0.000 0.206 121 D C -0.067 176.271 176.300 0.064 0.000 0.967 121 D CA 1.389 55.454 54.000 0.110 0.000 0.848 121 D CB 0.383 41.208 40.800 0.041 0.000 0.998 121 D HN 0.597 nan 8.370 nan 0.000 0.474 122 A N -1.314 121.437 122.820 -0.115 0.000 2.522 122 A HA 0.546 4.878 4.320 0.019 0.000 0.291 122 A C -1.251 176.338 177.584 0.008 0.000 1.039 122 A CA -0.287 51.783 52.037 0.056 0.000 0.643 122 A CB 0.589 19.607 19.000 0.031 0.000 1.310 122 A HN 0.163 nan 8.150 nan 0.000 0.436 123 S N -0.522 115.279 115.700 0.169 0.000 2.568 123 S HA 0.876 5.357 4.470 0.019 0.000 0.302 123 S C -0.496 174.163 174.600 0.098 0.000 1.082 123 S CA -0.189 58.098 58.200 0.145 0.000 1.009 123 S CB 1.472 64.812 63.200 0.233 0.000 1.069 123 S HN 2.260 nan 8.310 nan 0.000 0.500 124 V N 0.000 119.974 119.914 0.100 0.000 2.409 124 V HA 0.000 4.132 4.120 0.019 0.000 0.244 124 V CA 0.000 62.349 62.300 0.081 0.000 1.235 124 V CB 0.000 31.842 31.823 0.032 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556