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 3e6q_1_C DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXPHLV IEATANLRLE TSPGELLEQA NAALFASGQF GEADIKSRFV DATA SEQUENCE TLEAYRQGTA AVERAYLHAC LSILDGRDAA TRQALGESLC EVLAGAVAGG DATA SEQUENCE GEEGVQVSVE VREXERASYA KRVVAR 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.813 176.870 -0.095 0.000 1.165 -4 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 -4 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 -3 Y N 3.224 123.646 120.300 0.203 0.000 2.328 -3 Y HA 0.825 5.375 4.550 -0.000 0.000 0.337 -3 Y C -0.165 175.920 175.900 0.308 0.000 1.008 -3 Y CA -0.286 57.937 58.100 0.204 0.000 1.129 -3 Y CB 1.663 40.187 38.460 0.105 0.000 1.185 -3 Y HN 0.665 nan 8.280 nan 0.000 0.476 -2 F N -0.351 119.714 119.950 0.191 0.000 2.665 -2 F HA 0.448 4.975 4.527 -0.000 0.000 0.308 -2 F C 0.096 175.987 175.800 0.151 0.000 1.112 -2 F CA -1.055 57.029 58.000 0.140 0.000 0.972 -2 F CB 1.437 40.490 39.000 0.087 0.000 1.295 -2 F HN 0.353 nan 8.300 nan 0.000 0.440 -1 Q N 2.231 122.071 119.800 0.066 0.000 2.083 -1 Q HA 0.329 4.669 4.340 -0.000 0.000 0.198 -1 Q C 1.089 177.049 176.000 -0.067 0.000 0.969 -1 Q CA 1.156 56.952 55.803 -0.013 0.000 0.838 -1 Q CB -0.203 28.599 28.738 0.108 0.000 0.900 -1 Q HN 1.213 nan 8.270 nan 0.000 0.436 3 H N 0.410 119.416 119.070 -0.106 0.000 2.466 3 H HA 0.589 5.145 4.556 -0.000 0.000 0.338 3 H C -0.870 174.420 175.328 -0.063 0.000 1.091 3 H CA -0.535 55.484 56.048 -0.047 0.000 1.207 3 H CB 2.659 32.423 29.762 0.004 0.000 1.466 3 H HN 0.272 nan 8.280 nan 0.000 0.493 4 L N 4.072 125.330 121.223 0.057 0.000 2.381 4 L HA 0.376 4.716 4.340 -0.000 0.000 0.274 4 L C -1.353 175.536 176.870 0.032 0.000 0.988 4 L CA -0.643 54.205 54.840 0.014 0.000 0.824 4 L CB 1.585 43.632 42.059 -0.020 0.000 1.263 4 L HN 0.290 nan 8.230 nan 0.000 0.410 5 V N 6.624 126.542 119.914 0.006 0.000 2.409 5 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 5 V C -0.017 176.046 176.094 -0.051 0.000 1.020 5 V CA -0.409 61.889 62.300 -0.004 0.000 0.848 5 V CB 1.497 33.321 31.823 0.000 0.000 0.990 5 V HN 0.611 nan 8.190 nan 0.000 0.430 6 I N 4.353 124.891 120.570 -0.054 0.000 2.354 6 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 6 I C -0.015 175.909 176.117 -0.322 0.000 0.989 6 I CA -0.345 60.884 61.300 -0.118 0.000 1.188 6 I CB 1.653 39.676 38.000 0.039 0.000 1.342 6 I HN 0.612 nan 8.210 nan 0.000 0.457 7 E N 5.194 125.240 120.200 -0.258 0.000 2.187 7 E HA 0.742 5.091 4.350 -0.000 0.000 0.268 7 E C -1.029 175.383 176.600 -0.314 0.000 0.896 7 E CA -0.814 55.403 56.400 -0.305 0.000 0.766 7 E CB 2.459 32.129 29.700 -0.050 0.000 1.142 7 E HN 0.669 nan 8.360 nan 0.000 0.408 8 A N 2.011 124.548 122.820 -0.470 0.000 2.374 8 A HA 0.499 4.819 4.320 -0.000 0.000 0.305 8 A C -0.034 177.297 177.584 -0.423 0.000 1.053 8 A CA -0.892 50.939 52.037 -0.343 0.000 0.726 8 A CB 1.015 19.925 19.000 -0.151 0.000 1.229 8 A HN 0.617 nan 8.150 nan 0.000 0.431 9 T N 0.197 114.355 114.554 -0.661 0.000 2.932 9 T HA 0.393 4.743 4.350 -0.000 0.000 0.312 9 T C 1.379 175.746 174.700 -0.556 0.000 1.071 9 T CA 0.143 61.652 62.100 -0.985 0.000 1.128 9 T CB 1.092 68.957 68.868 -1.672 0.000 0.984 9 T HN 1.474 nan 8.240 nan 0.000 0.549 10 A N 2.923 125.501 122.820 -0.403 0.000 2.024 10 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 10 A C 2.167 179.726 177.584 -0.042 0.000 1.164 10 A CA 1.481 53.476 52.037 -0.070 0.000 0.643 10 A CB -0.864 18.199 19.000 0.105 0.000 0.806 10 A HN 0.979 nan 8.150 nan 0.000 0.451 11 N N -0.408 118.245 118.700 -0.080 0.000 2.461 11 N HA 0.063 4.803 4.740 -0.000 0.000 0.188 11 N C 0.155 175.633 175.510 -0.052 0.000 1.134 11 N CA -0.074 52.969 53.050 -0.012 0.000 0.878 11 N CB -0.578 37.957 38.487 0.080 0.000 0.972 11 N HN 0.353 nan 8.380 nan 0.000 0.456 12 L N 1.492 122.651 121.223 -0.106 0.000 2.367 12 L HA 0.264 4.604 4.340 -0.000 0.000 0.275 12 L C -0.080 176.780 176.870 -0.016 0.000 1.129 12 L CA -0.205 54.595 54.840 -0.067 0.000 0.839 12 L CB 0.512 42.516 42.059 -0.092 0.000 1.133 12 L HN 0.026 nan 8.230 nan 0.000 0.453 13 R N 5.867 126.364 120.500 -0.003 0.000 2.294 13 R HA 0.547 4.887 4.340 -0.000 0.000 0.319 13 R C -1.033 175.272 176.300 0.008 0.000 0.984 13 R CA -0.669 55.434 56.100 0.004 0.000 0.861 13 R CB 0.997 31.300 30.300 0.004 0.000 1.104 13 R HN 0.621 nan 8.270 nan 0.000 0.451 14 L N 2.034 123.260 121.223 0.005 0.000 2.352 14 L HA 0.256 4.596 4.340 -0.000 0.000 0.269 14 L C 1.368 178.232 176.870 -0.010 0.000 1.034 14 L CA -0.691 54.150 54.840 0.001 0.000 0.806 14 L CB 1.389 43.441 42.059 -0.011 0.000 1.244 14 L HN 0.555 nan 8.230 nan 0.000 0.447 15 E N 0.376 120.572 120.200 -0.008 0.000 2.274 15 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 15 E C 0.599 177.186 176.600 -0.021 0.000 0.996 15 E CA 0.824 57.218 56.400 -0.010 0.000 0.840 15 E CB 0.161 29.858 29.700 -0.005 0.000 0.772 15 E HN 0.827 nan 8.360 nan 0.000 0.491 16 T N -2.425 112.108 114.554 -0.035 0.000 2.716 16 T HA 0.420 4.770 4.350 -0.000 0.000 0.286 16 T C 0.220 174.868 174.700 -0.087 0.000 1.052 16 T CA -0.652 61.417 62.100 -0.051 0.000 1.024 16 T CB 1.657 70.496 68.868 -0.048 0.000 1.349 16 T HN -0.018 nan 8.240 nan 0.000 0.525 17 S N 0.206 115.842 115.700 -0.106 0.000 2.624 17 S HA 0.391 4.861 4.470 -0.000 0.000 0.263 17 S C -1.879 172.559 174.600 -0.270 0.000 1.287 17 S CA -0.991 57.114 58.200 -0.159 0.000 0.990 17 S CB 0.296 63.419 63.200 -0.129 0.000 0.950 17 S HN 0.555 nan 8.310 nan 0.000 0.561 18 P HA -0.007 nan 4.420 nan 0.000 0.215 18 P C 1.762 178.792 177.300 -0.450 0.000 1.153 18 P CA 1.657 64.249 63.100 -0.848 0.000 0.853 18 P CB -0.507 30.449 31.700 -1.239 0.000 0.788 19 G N 0.095 108.736 108.800 -0.265 0.000 2.446 19 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.217 19 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.217 19 G C 1.427 176.263 174.900 -0.106 0.000 1.168 19 G CA 0.828 45.844 45.100 -0.140 0.000 0.771 19 G HN 0.295 nan 8.290 nan 0.000 0.551 20 E N -0.338 119.797 120.200 -0.110 0.000 2.106 20 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 20 E C 2.360 178.922 176.600 -0.063 0.000 0.984 20 E CA 0.597 56.954 56.400 -0.073 0.000 0.806 20 E CB -0.152 29.509 29.700 -0.065 0.000 0.750 20 E HN 0.344 nan 8.360 nan 0.000 0.458 21 L N 0.973 122.139 121.223 -0.095 0.000 2.056 21 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 21 L C 1.975 178.838 176.870 -0.012 0.000 1.078 21 L CA 1.499 56.308 54.840 -0.051 0.000 0.749 21 L CB -0.306 41.715 42.059 -0.062 0.000 0.901 21 L HN 0.119 nan 8.230 nan 0.000 0.433 22 L N -0.608 120.599 121.223 -0.026 0.000 2.042 22 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 22 L C 2.539 179.412 176.870 0.006 0.000 1.076 22 L CA 1.685 56.533 54.840 0.013 0.000 0.749 22 L CB -0.657 41.409 42.059 0.012 0.000 0.893 22 L HN 0.366 nan 8.230 nan 0.000 0.432 23 E N -0.331 119.863 120.200 -0.011 0.000 2.058 23 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 23 E C 2.251 178.858 176.600 0.011 0.000 0.997 23 E CA 1.341 57.738 56.400 -0.005 0.000 0.801 23 E CB -0.146 29.544 29.700 -0.016 0.000 0.746 23 E HN 0.552 nan 8.360 nan 0.000 0.450 24 Q N 0.066 119.872 119.800 0.010 0.000 2.084 24 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 24 Q C 2.260 178.283 176.000 0.038 0.000 0.978 24 Q CA 1.297 57.114 55.803 0.023 0.000 0.844 24 Q CB -0.160 28.587 28.738 0.016 0.000 0.898 24 Q HN 0.253 nan 8.270 nan 0.000 0.426 25 A N 1.363 124.205 122.820 0.036 0.000 1.873 25 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 25 A C 1.740 179.355 177.584 0.052 0.000 1.186 25 A CA 1.645 53.708 52.037 0.043 0.000 0.616 25 A CB -0.513 18.511 19.000 0.040 0.000 0.823 25 A HN 0.289 nan 8.150 nan 0.000 0.442 26 N N 0.526 119.253 118.700 0.045 0.000 2.166 26 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 26 N C 1.798 177.378 175.510 0.117 0.000 1.019 26 N CA 1.586 54.670 53.050 0.057 0.000 0.856 26 N CB -0.539 37.961 38.487 0.022 0.000 0.993 26 N HN 0.471 nan 8.380 nan 0.000 0.426 27 A N 0.672 123.553 122.820 0.101 0.000 1.902 27 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 27 A C 2.310 179.991 177.584 0.161 0.000 1.181 27 A CA 1.885 54.007 52.037 0.141 0.000 0.623 27 A CB -0.949 18.105 19.000 0.090 0.000 0.818 27 A HN 0.307 nan 8.150 nan 0.000 0.443 28 A N -0.302 122.586 122.820 0.113 0.000 1.902 28 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 28 A C 2.186 179.850 177.584 0.133 0.000 1.181 28 A CA 1.499 53.594 52.037 0.098 0.000 0.623 28 A CB -0.597 18.445 19.000 0.071 0.000 0.818 28 A HN 0.468 nan 8.150 nan 0.000 0.443 29 L N -2.244 119.082 121.223 0.172 0.000 2.017 29 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 29 L C 2.473 179.567 176.870 0.373 0.000 1.073 29 L CA 1.513 56.517 54.840 0.273 0.000 0.745 29 L CB -0.535 41.631 42.059 0.178 0.000 0.894 29 L HN 0.466 nan 8.230 nan 0.000 0.432 30 F N 0.980 121.035 119.950 0.176 0.000 2.171 30 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 30 F C 2.388 178.242 175.800 0.091 0.000 1.090 30 F CA 1.014 59.105 58.000 0.153 0.000 1.293 30 F CB -0.332 38.724 39.000 0.094 0.000 1.013 30 F HN 0.001 nan 8.300 nan 0.000 0.486 31 A N -0.519 122.304 122.820 0.005 0.000 2.125 31 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 31 A C 2.305 179.806 177.584 -0.139 0.000 1.156 31 A CA 1.521 53.500 52.037 -0.096 0.000 0.671 31 A CB -1.269 17.736 19.000 0.007 0.000 0.794 31 A HN 0.502 nan 8.150 nan 0.000 0.459 32 S N -1.320 114.315 115.700 -0.109 0.000 2.447 32 S HA 0.220 4.690 4.470 -0.000 0.000 0.233 32 S C 1.665 176.115 174.600 -0.250 0.000 1.006 32 S CA 1.355 59.468 58.200 -0.145 0.000 0.957 32 S CB -0.701 62.428 63.200 -0.119 0.000 0.773 32 S HN 1.939 nan 8.310 nan 0.000 0.507 33 G N 0.625 109.220 108.800 -0.342 0.000 2.162 33 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 33 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 33 G C 0.722 175.402 174.900 -0.366 0.000 0.976 33 G CA 0.485 45.372 45.100 -0.354 0.000 0.655 33 G HN 0.533 nan 8.290 nan 0.000 0.533 34 Q N -1.231 118.229 119.800 -0.566 0.000 2.384 34 Q HA 0.380 4.720 4.340 -0.000 0.000 0.207 34 Q C 0.195 175.718 176.000 -0.796 0.000 0.904 34 Q CA 0.666 55.987 55.803 -0.804 0.000 0.933 34 Q CB 0.429 28.430 28.738 -1.227 0.000 1.077 34 Q HN 0.577 nan 8.270 nan 0.000 0.522 35 F N -0.582 119.369 119.950 0.002 0.000 2.576 35 F HA 0.608 5.135 4.527 -0.000 0.000 0.313 35 F C 0.853 176.769 175.800 0.192 0.000 1.078 35 F CA -1.793 56.257 58.000 0.083 0.000 0.921 35 F CB 0.935 39.998 39.000 0.105 0.000 1.232 35 F HN -0.193 nan 8.300 nan 0.000 0.459 36 G N 0.863 109.892 108.800 0.381 0.000 2.483 36 G HA2 0.148 4.107 3.960 -0.000 0.000 0.248 36 G HA3 0.148 4.107 3.960 -0.000 0.000 0.248 36 G C 0.746 175.842 174.900 0.327 0.000 1.248 36 G CA -0.206 45.096 45.100 0.336 0.000 0.838 36 G HN 0.757 nan 8.290 nan 0.000 0.566 37 E N 1.828 122.148 120.200 0.200 0.000 2.058 37 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 37 E C 2.482 179.032 176.600 -0.083 0.000 0.997 37 E CA 1.514 57.795 56.400 -0.198 0.000 0.801 37 E CB -0.193 29.204 29.700 -0.504 0.000 0.746 37 E HN 0.475 nan 8.360 nan 0.000 0.450 38 A N 0.717 123.526 122.820 -0.018 0.000 2.206 38 A HA -0.081 4.239 4.320 -0.000 0.000 0.211 38 A C 1.493 179.094 177.584 0.028 0.000 1.158 38 A CA 0.983 53.013 52.037 -0.012 0.000 0.761 38 A CB -0.063 18.932 19.000 -0.010 0.000 0.801 38 A HN 0.189 nan 8.150 nan 0.000 0.473 39 D N -0.391 120.053 120.400 0.072 0.000 2.354 39 D HA 0.120 4.760 4.640 -0.000 0.000 0.209 39 D C 0.187 176.461 176.300 -0.043 0.000 1.015 39 D CA 0.277 54.323 54.000 0.077 0.000 0.867 39 D CB 0.225 41.113 40.800 0.148 0.000 0.933 39 D HN 0.423 nan 8.370 nan 0.000 0.520 40 I N 1.811 122.352 120.570 -0.049 0.000 2.363 40 I HA 0.067 4.237 4.170 -0.000 0.000 0.292 40 I C 0.268 176.321 176.117 -0.106 0.000 1.075 40 I CA 0.201 61.425 61.300 -0.128 0.000 1.333 40 I CB 0.412 38.375 38.000 -0.061 0.000 1.415 40 I HN -0.477 nan 8.210 nan 0.000 0.502 41 K N 5.168 125.478 120.400 -0.150 0.000 2.507 41 K HA 0.512 4.832 4.320 -0.000 0.000 0.253 41 K C -0.955 175.641 176.600 -0.005 0.000 0.969 41 K CA -0.385 55.860 56.287 -0.070 0.000 0.908 41 K CB 1.760 34.208 32.500 -0.087 0.000 1.127 41 K HN 0.483 nan 8.250 nan 0.000 0.437 42 S N 2.698 118.410 115.700 0.019 0.000 2.566 42 S HA 0.589 5.059 4.470 -0.000 0.000 0.298 42 S C -0.896 173.746 174.600 0.069 0.000 1.083 42 S CA -1.095 57.130 58.200 0.042 0.000 0.978 42 S CB 1.456 64.672 63.200 0.026 0.000 1.073 42 S HN 0.609 nan 8.310 nan 0.000 0.491 43 R N 0.817 121.369 120.500 0.087 0.000 2.707 43 R HA 0.571 4.911 4.340 -0.000 0.000 0.272 43 R C -2.062 174.330 176.300 0.153 0.000 1.011 43 R CA -0.733 55.433 56.100 0.110 0.000 0.893 43 R CB 0.772 31.123 30.300 0.085 0.000 1.233 43 R HN 0.600 nan 8.270 nan 0.000 0.464 44 F N 1.893 121.847 119.950 0.006 0.000 2.507 44 F HA 0.573 5.100 4.527 -0.000 0.000 0.325 44 F C -0.814 174.988 175.800 0.003 0.000 1.116 44 F CA -0.628 57.373 58.000 0.001 0.000 0.930 44 F CB 1.894 40.891 39.000 -0.005 0.000 1.146 44 F HN 0.449 nan 8.300 nan 0.000 0.447 45 V N 1.944 121.628 119.914 -0.383 0.000 2.656 45 V HA 0.638 4.758 4.120 -0.000 0.000 0.307 45 V C -0.467 175.375 176.094 -0.419 0.000 1.051 45 V CA -0.576 61.590 62.300 -0.222 0.000 0.893 45 V CB 1.209 32.968 31.823 -0.107 0.000 0.999 45 V HN 0.756 nan 8.190 nan 0.000 0.426 46 T N 6.073 120.557 114.554 -0.116 0.000 2.771 46 T HA 0.571 4.920 4.350 -0.000 0.000 0.291 46 T C -0.045 174.614 174.700 -0.068 0.000 0.954 46 T CA -0.159 61.895 62.100 -0.078 0.000 1.045 46 T CB 0.643 69.566 68.868 0.092 0.000 0.917 46 T HN 0.618 nan 8.240 nan 0.000 0.484 47 L N 3.939 125.091 121.223 -0.118 0.000 2.278 47 L HA 0.296 4.636 4.340 -0.000 0.000 0.287 47 L C 1.446 178.380 176.870 0.107 0.000 1.072 47 L CA -0.472 54.353 54.840 -0.026 0.000 0.819 47 L CB 0.681 42.693 42.059 -0.077 0.000 1.176 47 L HN 0.624 nan 8.230 nan 0.000 0.435 48 E N 2.536 122.819 120.200 0.137 0.000 2.250 48 E HA 0.107 4.457 4.350 -0.000 0.000 0.192 48 E C 0.438 177.135 176.600 0.161 0.000 0.986 48 E CA 0.272 56.773 56.400 0.168 0.000 0.849 48 E CB 0.651 30.401 29.700 0.082 0.000 0.797 48 E HN 0.631 nan 8.360 nan 0.000 0.482 49 A N 1.310 124.213 122.820 0.138 0.000 2.323 49 A HA 0.532 4.852 4.320 -0.000 0.000 0.305 49 A C -1.086 176.548 177.584 0.083 0.000 1.275 49 A CA -0.681 51.360 52.037 0.006 0.000 0.804 49 A CB -0.062 18.940 19.000 0.003 0.000 1.152 49 A HN 0.162 nan 8.150 nan 0.000 0.487 50 Y N 0.101 120.406 120.300 0.008 0.000 2.571 50 Y HA 0.899 5.449 4.550 -0.000 0.000 0.341 50 Y C -0.682 175.259 175.900 0.069 0.000 1.076 50 Y CA -1.508 56.620 58.100 0.046 0.000 1.029 50 Y CB 1.366 39.816 38.460 -0.018 0.000 1.308 50 Y HN 0.450 nan 8.280 nan 0.000 0.461 51 R N 1.960 122.598 120.500 0.231 0.000 2.626 51 R HA 0.351 4.691 4.340 -0.000 0.000 0.274 51 R C -1.829 174.618 176.300 0.245 0.000 1.031 51 R CA -0.849 55.344 56.100 0.156 0.000 0.898 51 R CB 2.407 32.735 30.300 0.047 0.000 1.222 51 R HN 1.000 nan 8.270 nan 0.000 0.455 52 Q N 1.095 121.026 119.800 0.218 0.000 2.327 52 Q HA 0.494 4.834 4.340 -0.000 0.000 0.270 52 Q C 0.117 176.163 176.000 0.077 0.000 1.022 52 Q CA 0.086 55.982 55.803 0.154 0.000 0.773 52 Q CB 1.581 30.460 28.738 0.235 0.000 1.251 52 Q HN 0.840 nan 8.270 nan 0.000 0.457 53 G N 1.871 110.689 108.800 0.030 0.000 2.569 53 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.259 53 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.259 53 G C 0.416 175.327 174.900 0.018 0.000 1.263 53 G CA 0.378 45.488 45.100 0.016 0.000 0.928 53 G HN 0.930 nan 8.290 nan 0.000 0.572 54 T N -2.361 112.201 114.554 0.014 0.000 2.954 54 T HA 0.684 5.034 4.350 -0.000 0.000 0.252 54 T C 1.329 176.035 174.700 0.011 0.000 0.983 54 T CA 1.386 63.492 62.100 0.010 0.000 0.941 54 T CB 0.107 68.977 68.868 0.004 0.000 1.141 54 T HN 2.223 nan 8.240 nan 0.000 0.500 55 A N 1.213 124.043 122.820 0.015 0.000 2.466 55 A HA 0.740 5.060 4.320 -0.000 0.000 0.238 55 A C 1.846 179.441 177.584 0.018 0.000 1.074 55 A CA 0.154 52.201 52.037 0.015 0.000 0.774 55 A CB -0.223 18.787 19.000 0.017 0.000 1.015 55 A HN 0.739 nan 8.150 nan 0.000 0.498 56 A N 1.795 124.623 122.820 0.014 0.000 2.178 56 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 56 A C 0.971 178.567 177.584 0.019 0.000 1.157 56 A CA 0.867 52.911 52.037 0.012 0.000 0.689 56 A CB -0.882 18.123 19.000 0.007 0.000 0.787 56 A HN 0.870 nan 8.150 nan 0.000 0.465 57 V N 1.983 121.913 119.914 0.026 0.000 2.694 57 V HA -0.009 4.110 4.120 -0.000 0.000 0.306 57 V C 0.231 176.354 176.094 0.048 0.000 1.054 57 V CA -0.201 62.120 62.300 0.034 0.000 1.161 57 V CB 0.172 32.016 31.823 0.035 0.000 0.916 57 V HN 0.429 nan 8.190 nan 0.000 0.490 58 E N 5.272 125.502 120.200 0.050 0.000 2.290 58 E HA 0.409 4.759 4.350 -0.000 0.000 0.277 58 E C -0.132 176.519 176.600 0.085 0.000 1.035 58 E CA 0.044 56.486 56.400 0.070 0.000 0.873 58 E CB 0.778 30.514 29.700 0.060 0.000 1.029 58 E HN 0.536 nan 8.360 nan 0.000 0.419 59 R N 0.654 121.229 120.500 0.125 0.000 2.740 59 R HA 0.766 5.106 4.340 -0.000 0.000 0.273 59 R C -1.005 175.377 176.300 0.135 0.000 0.998 59 R CA -0.851 55.325 56.100 0.128 0.000 0.900 59 R CB 2.195 32.584 30.300 0.149 0.000 1.223 59 R HN 0.524 nan 8.270 nan 0.000 0.466 60 A N 1.536 124.399 122.820 0.072 0.000 2.413 60 A HA 0.804 5.124 4.320 -0.000 0.000 0.307 60 A C -1.631 175.967 177.584 0.023 0.000 1.087 60 A CA -0.636 51.364 52.037 -0.063 0.000 0.750 60 A CB 1.128 20.079 19.000 -0.083 0.000 1.296 60 A HN 0.716 nan 8.150 nan 0.000 0.423 61 Y N -0.811 119.428 120.300 -0.101 0.000 2.625 61 Y HA 0.820 5.370 4.550 -0.000 0.000 0.338 61 Y C -1.688 174.175 175.900 -0.062 0.000 1.123 61 Y CA -1.912 56.156 58.100 -0.054 0.000 1.046 61 Y CB 1.364 39.807 38.460 -0.029 0.000 1.299 61 Y HN 0.772 nan 8.280 nan 0.000 0.464 62 L N 2.744 124.114 121.223 0.245 0.000 2.470 62 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 62 L C -1.950 175.057 176.870 0.228 0.000 0.964 62 L CA -0.374 54.552 54.840 0.144 0.000 0.839 62 L CB 1.837 43.944 42.059 0.080 0.000 1.276 62 L HN 1.009 nan 8.230 nan 0.000 0.403 63 H N 3.587 122.707 119.070 0.083 0.000 2.806 63 H HA 0.913 5.469 4.556 -0.000 0.000 0.367 63 H C -1.570 173.767 175.328 0.016 0.000 1.136 63 H CA 0.098 56.180 56.048 0.056 0.000 1.178 63 H CB 2.021 31.826 29.762 0.071 0.000 1.718 63 H HN 0.896 nan 8.280 nan 0.000 0.540 64 A N 2.885 125.291 122.820 -0.691 0.000 2.413 64 A HA 0.593 4.913 4.320 -0.000 0.000 0.307 64 A C -1.160 176.039 177.584 -0.642 0.000 1.087 64 A CA -0.490 51.253 52.037 -0.491 0.000 0.750 64 A CB 0.997 19.874 19.000 -0.205 0.000 1.296 64 A HN 0.800 nan 8.150 nan 0.000 0.423 65 C N 3.100 122.221 119.300 -0.298 0.000 2.344 65 C HA 0.664 5.124 4.460 -0.000 0.000 0.326 65 C C -0.941 174.014 174.990 -0.058 0.000 1.201 65 C CA -0.570 58.370 59.018 -0.128 0.000 1.410 65 C CB -0.459 27.274 27.740 -0.012 0.000 2.070 65 C HN 0.919 nan 8.230 nan 0.000 0.445 66 L N 6.105 127.302 121.223 -0.043 0.000 2.265 66 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 66 L C 0.061 176.928 176.870 -0.006 0.000 1.058 66 L CA 0.873 55.697 54.840 -0.026 0.000 0.809 66 L CB 1.402 43.447 42.059 -0.024 0.000 1.179 66 L HN 0.731 nan 8.230 nan 0.000 0.429 67 S N 6.749 122.452 115.700 0.005 0.000 2.438 67 S HA 0.677 5.147 4.470 -0.000 0.000 0.316 67 S C -0.253 174.334 174.600 -0.021 0.000 1.084 67 S CA -0.561 57.648 58.200 0.014 0.000 1.107 67 S CB 0.551 63.784 63.200 0.054 0.000 0.981 67 S HN 0.620 nan 8.310 nan 0.000 0.466 68 I N 0.127 120.681 120.570 -0.026 0.000 3.067 68 I HA 0.617 4.787 4.170 -0.000 0.000 0.312 68 I C -0.764 175.309 176.117 -0.073 0.000 1.073 68 I CA -1.503 59.776 61.300 -0.035 0.000 1.016 68 I CB 1.009 39.050 38.000 0.067 0.000 1.227 68 I HN 0.341 nan 8.210 nan 0.000 0.456 69 L N 2.154 123.317 121.223 -0.100 0.000 2.461 69 L HA 0.126 4.465 4.340 -0.000 0.000 0.272 69 L C 0.040 176.880 176.870 -0.050 0.000 1.197 69 L CA -0.127 54.638 54.840 -0.125 0.000 0.836 69 L CB 0.171 42.148 42.059 -0.136 0.000 1.105 69 L HN 0.755 nan 8.230 nan 0.000 0.477 70 D N 0.878 121.250 120.400 -0.046 0.000 2.419 70 D HA 0.343 4.983 4.640 -0.000 0.000 0.236 70 D C 0.912 177.202 176.300 -0.015 0.000 1.165 70 D CA 0.429 54.417 54.000 -0.021 0.000 0.882 70 D CB 1.083 41.875 40.800 -0.014 0.000 1.201 70 D HN 0.718 nan 8.370 nan 0.000 0.443 71 G N 0.942 109.736 108.800 -0.009 0.000 2.421 71 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.188 71 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.188 71 G C 0.199 175.092 174.900 -0.011 0.000 1.001 71 G CA -0.517 44.577 45.100 -0.010 0.000 0.693 71 G HN 0.545 nan 8.290 nan 0.000 0.479 72 R N 1.701 122.197 120.500 -0.007 0.000 2.560 72 R HA 0.490 4.830 4.340 -0.000 0.000 0.270 72 R C 0.221 176.515 176.300 -0.009 0.000 1.074 72 R CA -0.050 56.044 56.100 -0.011 0.000 1.140 72 R CB 0.320 30.617 30.300 -0.005 0.000 1.073 72 R HN 0.602 nan 8.270 nan 0.000 0.527 73 D N -0.264 120.128 120.400 -0.013 0.000 2.377 73 D HA 0.165 4.805 4.640 -0.000 0.000 0.245 73 D C 0.850 177.146 176.300 -0.006 0.000 1.196 73 D CA -0.273 53.721 54.000 -0.011 0.000 0.962 73 D CB 0.426 41.217 40.800 -0.015 0.000 1.127 73 D HN 0.365 nan 8.370 nan 0.000 0.471 74 A N 0.838 123.655 122.820 -0.004 0.000 1.908 74 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 74 A C 2.189 179.773 177.584 -0.001 0.000 1.181 74 A CA 2.589 54.626 52.037 -0.001 0.000 0.627 74 A CB -1.370 17.630 19.000 -0.001 0.000 0.818 74 A HN 0.742 nan 8.150 nan 0.000 0.445 75 A N -1.222 121.595 122.820 -0.006 0.000 1.933 75 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 75 A C 2.295 179.874 177.584 -0.008 0.000 1.175 75 A CA 2.265 54.298 52.037 -0.008 0.000 0.628 75 A CB -1.172 17.820 19.000 -0.012 0.000 0.814 75 A HN 0.443 nan 8.150 nan 0.000 0.444 76 T N -0.179 114.368 114.554 -0.012 0.000 2.737 76 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 76 T C 2.066 176.770 174.700 0.006 0.000 1.038 76 T CA 1.541 63.632 62.100 -0.015 0.000 1.144 76 T CB -0.240 68.611 68.868 -0.027 0.000 0.866 76 T HN 0.545 nan 8.240 nan 0.000 0.434 77 R N 0.909 121.417 120.500 0.013 0.000 2.081 77 R HA -0.075 4.264 4.340 -0.000 0.000 0.235 77 R C 2.694 179.009 176.300 0.025 0.000 1.131 77 R CA 1.100 57.216 56.100 0.027 0.000 0.960 77 R CB -0.321 29.992 30.300 0.023 0.000 0.856 77 R HN 0.328 nan 8.270 nan 0.000 0.436 78 Q N 1.136 120.945 119.800 0.016 0.000 2.050 78 Q HA -0.130 4.209 4.340 -0.000 0.000 0.202 78 Q C 2.036 178.045 176.000 0.016 0.000 0.980 78 Q CA 2.045 57.857 55.803 0.015 0.000 0.840 78 Q CB -0.130 28.613 28.738 0.009 0.000 0.898 78 Q HN 0.340 nan 8.270 nan 0.000 0.424 79 A N 0.952 123.778 122.820 0.011 0.000 1.902 79 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 79 A C 2.336 179.935 177.584 0.024 0.000 1.181 79 A CA 1.332 53.375 52.037 0.010 0.000 0.623 79 A CB -0.757 18.242 19.000 -0.003 0.000 0.818 79 A HN 0.421 nan 8.150 nan 0.000 0.443 80 L N -0.729 120.517 121.223 0.039 0.000 2.046 80 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 80 L C 2.847 179.750 176.870 0.055 0.000 1.077 80 L CA 1.212 56.096 54.840 0.072 0.000 0.747 80 L CB -0.796 41.335 42.059 0.121 0.000 0.896 80 L HN 0.489 nan 8.230 nan 0.000 0.432 81 G N -0.769 108.055 108.800 0.040 0.000 2.418 81 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 81 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 81 G C 1.449 176.363 174.900 0.024 0.000 1.158 81 G CA 0.473 45.589 45.100 0.027 0.000 0.771 81 G HN 0.388 nan 8.290 nan 0.000 0.545 82 E N 0.682 120.896 120.200 0.024 0.000 2.077 82 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 82 E C 2.956 179.570 176.600 0.023 0.000 0.989 82 E CA 1.304 57.717 56.400 0.021 0.000 0.800 82 E CB -0.114 29.595 29.700 0.016 0.000 0.746 82 E HN 0.577 nan 8.360 nan 0.000 0.452 83 S N 1.006 116.723 115.700 0.028 0.000 2.368 83 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 83 S C 2.095 176.715 174.600 0.034 0.000 1.030 83 S CA 0.792 59.011 58.200 0.032 0.000 0.999 83 S CB -0.483 62.741 63.200 0.040 0.000 0.844 83 S HN 0.168 nan 8.310 nan 0.000 0.459 84 L N 0.482 121.725 121.223 0.033 0.000 2.056 84 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 84 L C 3.056 179.939 176.870 0.022 0.000 1.078 84 L CA 1.112 55.968 54.840 0.027 0.000 0.749 84 L CB -0.724 41.344 42.059 0.016 0.000 0.901 84 L HN 0.544 nan 8.230 nan 0.000 0.433 85 C N 0.483 119.795 119.300 0.020 0.000 2.425 85 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 85 C C 2.614 177.619 174.990 0.025 0.000 1.280 85 C CA 1.077 60.109 59.018 0.022 0.000 1.744 85 C CB -0.616 27.138 27.740 0.023 0.000 1.989 85 C HN 0.506 nan 8.230 nan 0.000 0.491 86 E N -0.308 119.907 120.200 0.024 0.000 2.077 86 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 86 E C 2.170 178.785 176.600 0.025 0.000 0.989 86 E CA 1.530 57.944 56.400 0.023 0.000 0.800 86 E CB -0.075 29.637 29.700 0.021 0.000 0.746 86 E HN 0.563 nan 8.360 nan 0.000 0.452 87 V N 1.371 121.301 119.914 0.028 0.000 2.307 87 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 87 V C 2.297 178.410 176.094 0.032 0.000 1.045 87 V CA 1.494 63.812 62.300 0.029 0.000 1.024 87 V CB -0.435 31.407 31.823 0.033 0.000 0.651 87 V HN 0.241 nan 8.190 nan 0.000 0.449 88 L N 0.167 121.411 121.223 0.035 0.000 2.017 88 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 88 L C 2.749 179.644 176.870 0.042 0.000 1.073 88 L CA 1.697 56.564 54.840 0.044 0.000 0.745 88 L CB -0.862 41.222 42.059 0.042 0.000 0.894 88 L HN 0.344 nan 8.230 nan 0.000 0.432 89 A N 0.287 123.128 122.820 0.036 0.000 1.902 89 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 89 A C 2.372 179.973 177.584 0.028 0.000 1.181 89 A CA 1.753 53.809 52.037 0.033 0.000 0.623 89 A CB -1.290 17.728 19.000 0.030 0.000 0.818 89 A HN 0.459 nan 8.150 nan 0.000 0.443 90 G N -0.995 107.820 108.800 0.025 0.000 2.471 90 G HA2 0.116 4.076 3.960 -0.000 0.000 0.219 90 G HA3 0.116 4.076 3.960 -0.000 0.000 0.219 90 G C 1.441 176.352 174.900 0.018 0.000 1.125 90 G CA 1.079 46.191 45.100 0.020 0.000 0.775 90 G HN 0.792 nan 8.290 nan 0.000 0.548 91 A N -0.162 122.672 122.820 0.023 0.000 2.169 91 A HA 0.435 4.755 4.320 -0.000 0.000 0.212 91 A C 0.933 178.530 177.584 0.021 0.000 1.153 91 A CA 0.099 52.148 52.037 0.020 0.000 0.756 91 A CB 0.127 19.143 19.000 0.027 0.000 0.813 91 A HN 0.136 nan 8.150 nan 0.000 0.471 92 V N 0.654 120.584 119.914 0.026 0.000 2.427 92 V HA 0.328 4.447 4.120 -0.000 0.000 0.268 92 V C 1.385 177.490 176.094 0.017 0.000 1.046 92 V CA 0.361 62.676 62.300 0.025 0.000 0.970 92 V CB 0.582 32.423 31.823 0.030 0.000 1.001 92 V HN 0.448 nan 8.190 nan 0.000 0.476 93 A N 4.096 126.924 122.820 0.013 0.000 1.911 93 A HA 0.662 4.981 4.320 -0.000 0.000 0.212 93 A C 1.105 178.696 177.584 0.012 0.000 1.189 93 A CA 0.986 53.029 52.037 0.010 0.000 0.639 93 A CB 0.001 19.005 19.000 0.006 0.000 0.839 93 A HN 1.265 nan 8.150 nan 0.000 0.449 94 G N -3.646 105.161 108.800 0.012 0.000 2.315 94 G HA2 0.581 4.541 3.960 -0.000 0.000 0.294 94 G HA3 0.581 4.541 3.960 -0.000 0.000 0.294 94 G C -0.515 174.391 174.900 0.010 0.000 1.300 94 G CA 0.097 45.205 45.100 0.013 0.000 0.843 94 G HN 1.680 nan 8.290 nan 0.000 0.527 95 G N -1.769 107.038 108.800 0.013 0.000 2.378 95 G HA2 0.718 4.678 3.960 -0.000 0.000 0.302 95 G HA3 0.718 4.678 3.960 -0.000 0.000 0.302 95 G C 0.565 175.479 174.900 0.023 0.000 1.669 95 G CA 1.364 46.470 45.100 0.009 0.000 0.920 95 G HN 2.751 nan 8.290 nan 0.000 0.697 96 G N 0.698 109.518 108.800 0.034 0.000 2.645 96 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.246 96 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.246 96 G C 0.427 175.350 174.900 0.039 0.000 1.322 96 G CA 0.756 45.885 45.100 0.049 0.000 0.898 96 G HN 1.256 nan 8.290 nan 0.000 0.573 97 E N 1.068 121.292 120.200 0.041 0.000 2.501 97 E HA 0.320 4.670 4.350 -0.000 0.000 0.201 97 E C 0.872 177.490 176.600 0.031 0.000 1.016 97 E CA 0.765 57.185 56.400 0.032 0.000 0.920 97 E CB 0.318 30.037 29.700 0.031 0.000 1.023 97 E HN 0.704 nan 8.360 nan 0.000 0.474 98 E N -1.469 118.752 120.200 0.035 0.000 2.391 98 E HA 0.512 4.862 4.350 -0.000 0.000 0.256 98 E C 0.180 176.801 176.600 0.034 0.000 0.975 98 E CA -1.314 55.105 56.400 0.032 0.000 0.881 98 E CB 0.126 29.846 29.700 0.033 0.000 1.728 98 E HN -0.011 nan 8.360 nan 0.000 0.446 99 G N -0.136 108.684 108.800 0.033 0.000 2.690 99 G HA2 0.358 4.318 3.960 -0.000 0.000 0.239 99 G HA3 0.358 4.318 3.960 -0.000 0.000 0.239 99 G C -0.491 174.436 174.900 0.045 0.000 1.233 99 G CA -0.430 44.690 45.100 0.034 0.000 0.847 99 G HN 0.193 nan 8.290 nan 0.000 0.588 100 V N 1.611 121.553 119.914 0.046 0.000 2.384 100 V HA 0.213 4.333 4.120 -0.000 0.000 0.287 100 V C 0.237 176.372 176.094 0.068 0.000 1.020 100 V CA -0.520 61.816 62.300 0.061 0.000 0.850 100 V CB 1.345 33.197 31.823 0.049 0.000 0.987 100 V HN 0.771 nan 8.190 nan 0.000 0.436 101 Q N 3.111 122.965 119.800 0.089 0.000 2.296 101 Q HA 0.429 4.769 4.340 -0.000 0.000 0.262 101 Q C -0.833 175.230 176.000 0.105 0.000 0.981 101 Q CA -0.141 55.709 55.803 0.078 0.000 0.905 101 Q CB 1.740 30.510 28.738 0.052 0.000 1.186 101 Q HN 0.579 nan 8.270 nan 0.000 0.399 102 V N 2.427 122.390 119.914 0.083 0.000 2.495 102 V HA 0.524 4.644 4.120 -0.000 0.000 0.298 102 V C -0.258 175.891 176.094 0.092 0.000 1.031 102 V CA -0.501 61.855 62.300 0.093 0.000 0.871 102 V CB 1.751 33.615 31.823 0.067 0.000 0.988 102 V HN 0.915 nan 8.190 nan 0.000 0.432 103 S N 3.143 118.924 115.700 0.135 0.000 2.588 103 S HA 0.888 5.358 4.470 -0.000 0.000 0.275 103 S C -1.260 173.401 174.600 0.102 0.000 1.130 103 S CA -0.816 57.477 58.200 0.155 0.000 0.855 103 S CB 2.157 65.490 63.200 0.222 0.000 1.116 103 S HN 0.457 nan 8.310 nan 0.000 0.472 104 V N 1.393 121.341 119.914 0.056 0.000 2.569 104 V HA 0.518 4.638 4.120 -0.000 0.000 0.301 104 V C -0.411 175.699 176.094 0.026 0.000 1.044 104 V CA -0.537 61.737 62.300 -0.043 0.000 0.874 104 V CB 1.437 33.241 31.823 -0.032 0.000 1.002 104 V HN 1.033 nan 8.190 nan 0.000 0.424 105 E N 3.627 123.842 120.200 0.024 0.000 2.216 105 E HA 0.634 4.984 4.350 -0.000 0.000 0.279 105 E C -1.463 175.148 176.600 0.018 0.000 0.997 105 E CA -0.506 55.935 56.400 0.068 0.000 0.817 105 E CB 1.969 31.751 29.700 0.136 0.000 1.096 105 E HN 0.476 nan 8.360 nan 0.000 0.393 106 V N 5.636 125.566 119.914 0.026 0.000 2.384 106 V HA 0.421 4.541 4.120 -0.000 0.000 0.287 106 V C -0.032 176.076 176.094 0.024 0.000 1.020 106 V CA -0.581 61.733 62.300 0.022 0.000 0.850 106 V CB 0.985 32.825 31.823 0.028 0.000 0.987 106 V HN 0.716 nan 8.190 nan 0.000 0.436 107 R N 3.266 123.778 120.500 0.021 0.000 2.892 107 R HA 0.850 5.190 4.340 -0.000 0.000 0.265 107 R C -0.833 175.473 176.300 0.010 0.000 1.025 107 R CA -0.952 55.159 56.100 0.018 0.000 0.982 107 R CB 2.484 32.797 30.300 0.022 0.000 1.185 107 R HN 0.562 nan 8.270 nan 0.000 0.484 111 R N 2.847 123.353 120.500 0.009 0.000 2.096 111 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 111 R C 1.712 178.058 176.300 0.077 0.000 1.139 111 R CA 2.291 58.405 56.100 0.024 0.000 0.952 111 R CB -0.176 30.126 30.300 0.004 0.000 0.854 111 R HN 0.493 nan 8.270 nan 0.000 0.436 112 A N 0.054 122.907 122.820 0.055 0.000 2.019 112 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 112 A C 1.951 179.574 177.584 0.066 0.000 1.164 112 A CA 1.859 53.928 52.037 0.053 0.000 0.644 112 A CB -0.275 18.746 19.000 0.036 0.000 0.805 112 A HN 0.604 nan 8.150 nan 0.000 0.449 113 S N -2.968 112.783 115.700 0.085 0.000 2.539 113 S HA 0.211 4.681 4.470 -0.000 0.000 0.221 113 S C 0.205 174.878 174.600 0.121 0.000 0.987 113 S CA -0.483 57.766 58.200 0.082 0.000 0.929 113 S CB -0.413 62.825 63.200 0.063 0.000 0.832 113 S HN 0.375 nan 8.310 nan 0.000 0.492 114 Y N 3.375 123.680 120.300 0.008 0.000 2.436 114 Y HA 0.550 5.100 4.550 -0.000 0.000 0.336 114 Y C 0.176 176.080 175.900 0.006 0.000 1.049 114 Y CA -1.110 56.996 58.100 0.010 0.000 1.294 114 Y CB 0.127 38.592 38.460 0.009 0.000 1.179 114 Y HN 0.346 nan 8.280 nan 0.000 0.520 115 A N 7.682 130.319 122.820 -0.304 0.000 2.324 115 A HA 0.768 5.088 4.320 -0.000 0.000 0.330 115 A C -1.059 176.316 177.584 -0.348 0.000 1.165 115 A CA -0.829 51.075 52.037 -0.221 0.000 0.813 115 A CB 0.670 19.596 19.000 -0.124 0.000 1.197 115 A HN 0.762 nan 8.150 nan 0.000 0.484 116 K N 1.711 122.012 120.400 -0.165 0.000 2.527 116 K HA 0.787 5.107 4.320 -0.000 0.000 0.260 116 K C -1.281 175.413 176.600 0.157 0.000 0.937 116 K CA -0.910 55.349 56.287 -0.047 0.000 0.826 116 K CB 2.018 34.444 32.500 -0.124 0.000 1.359 116 K HN 0.685 nan 8.250 nan 0.000 0.434 117 R N 1.076 121.740 120.500 0.272 0.000 2.739 117 R HA 0.452 4.791 4.340 -0.000 0.000 0.271 117 R C -1.409 174.940 176.300 0.081 0.000 1.010 117 R CA -1.171 55.059 56.100 0.216 0.000 0.897 117 R CB 2.544 32.887 30.300 0.071 0.000 1.236 117 R HN 0.379 nan 8.270 nan 0.000 0.466 118 V N 2.318 122.166 119.914 -0.111 0.000 2.384 118 V HA 0.277 4.397 4.120 -0.000 0.000 0.287 118 V C -0.184 175.839 176.094 -0.118 0.000 1.020 118 V CA -0.777 61.382 62.300 -0.235 0.000 0.850 118 V CB 1.847 33.404 31.823 -0.442 0.000 0.987 118 V HN 0.437 nan 8.190 nan 0.000 0.436 119 V N 5.290 125.153 119.914 -0.085 0.000 2.368 119 V HA 0.511 4.631 4.120 -0.000 0.000 0.266 119 V C 0.874 176.929 176.094 -0.066 0.000 1.045 119 V CA -0.377 61.888 62.300 -0.058 0.000 0.899 119 V CB 1.019 32.820 31.823 -0.037 0.000 1.006 119 V HN 0.993 nan 8.190 nan 0.000 0.470 120 A N 5.370 128.153 122.820 -0.061 0.000 2.448 120 A HA 0.488 4.808 4.320 -0.000 0.000 0.239 120 A C 0.500 178.056 177.584 -0.047 0.000 1.080 120 A CA -0.051 51.950 52.037 -0.061 0.000 0.779 120 A CB 0.212 19.181 19.000 -0.051 0.000 1.026 120 A HN 0.914 nan 8.150 nan 0.000 0.499 121 R N 0.000 120.473 120.500 -0.045 0.000 2.786 121 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 121 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 121 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535