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 1ux1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNRQELITEA LKARDMAYAP YSKFQVGAAL LTKDGKVYRG CNIENAAYSM DATA SEQUENCE CNHAEQTALF KAVSEGDTEF QMLAVAADTP GPVSPCGACR QVISELCTKD DATA SEQUENCE VIVVLTNLQG QIKEMTVEEL LPGAFSSEDL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 0.953 119.655 118.700 0.004 0.000 2.294 2 N HA 0.317 5.057 4.740 -0.000 0.000 0.248 2 N C 0.936 176.449 175.510 0.005 0.000 1.300 2 N CA 0.160 53.213 53.050 0.005 0.000 0.925 2 N CB 0.346 38.835 38.487 0.003 0.000 1.188 2 N HN 0.630 nan 8.380 nan 0.000 0.512 3 R N -1.607 118.896 120.500 0.006 0.000 2.092 3 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 3 R C 1.578 177.878 176.300 0.000 0.000 1.119 3 R CA 0.875 56.978 56.100 0.005 0.000 0.970 3 R CB -0.487 29.816 30.300 0.006 0.000 0.864 3 R HN 0.550 nan 8.270 nan 0.000 0.440 4 Q N 1.139 120.939 119.800 -0.001 0.000 2.181 4 Q HA -0.158 4.182 4.340 -0.000 0.000 0.205 4 Q C 1.588 177.585 176.000 -0.005 0.000 0.980 4 Q CA 1.838 57.639 55.803 -0.003 0.000 0.862 4 Q CB 0.044 28.780 28.738 -0.003 0.000 0.905 4 Q HN 0.633 nan 8.270 nan 0.000 0.429 5 E N -0.374 119.824 120.200 -0.004 0.000 2.158 5 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 5 E C 1.878 178.474 176.600 -0.008 0.000 0.982 5 E CA 0.301 56.697 56.400 -0.007 0.000 0.823 5 E CB 0.064 29.761 29.700 -0.005 0.000 0.766 5 E HN 0.110 nan 8.360 nan 0.000 0.468 6 L N 0.974 122.194 121.223 -0.005 0.000 2.072 6 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 6 L C 1.972 178.836 176.870 -0.010 0.000 1.079 6 L CA 1.285 56.122 54.840 -0.005 0.000 0.752 6 L CB -0.106 41.953 42.059 0.001 0.000 0.906 6 L HN 0.095 nan 8.230 nan 0.000 0.436 7 I N -1.000 119.565 120.570 -0.009 0.000 2.264 7 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 7 I C 2.147 178.254 176.117 -0.016 0.000 1.111 7 I CA 1.670 62.962 61.300 -0.013 0.000 1.382 7 I CB -0.550 37.444 38.000 -0.011 0.000 1.060 7 I HN 0.279 nan 8.210 nan 0.000 0.418 8 T N 0.157 114.702 114.554 -0.015 0.000 2.746 8 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 8 T C 1.802 176.490 174.700 -0.019 0.000 1.039 8 T CA 1.157 63.247 62.100 -0.017 0.000 1.142 8 T CB -0.170 68.690 68.868 -0.014 0.000 0.866 8 T HN 0.312 nan 8.240 nan 0.000 0.444 9 E N 1.274 121.463 120.200 -0.018 0.000 2.085 9 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 9 E C 2.580 179.168 176.600 -0.021 0.000 0.994 9 E CA 1.239 57.627 56.400 -0.019 0.000 0.801 9 E CB -0.495 29.194 29.700 -0.018 0.000 0.743 9 E HN 0.519 nan 8.360 nan 0.000 0.453 10 A N 1.141 123.948 122.820 -0.022 0.000 1.933 10 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 10 A C 2.385 179.948 177.584 -0.035 0.000 1.175 10 A CA 0.982 53.003 52.037 -0.027 0.000 0.628 10 A CB -0.637 18.346 19.000 -0.028 0.000 0.814 10 A HN 0.161 nan 8.150 nan 0.000 0.444 11 L N -0.940 120.263 121.223 -0.034 0.000 2.056 11 L HA -0.186 4.153 4.340 -0.000 0.000 0.207 11 L C 2.586 179.434 176.870 -0.037 0.000 1.078 11 L CA 1.653 56.470 54.840 -0.040 0.000 0.749 11 L CB -0.379 41.660 42.059 -0.034 0.000 0.901 11 L HN 0.346 nan 8.230 nan 0.000 0.433 12 K N -0.014 120.369 120.400 -0.029 0.000 2.057 12 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 12 K C 2.254 178.840 176.600 -0.024 0.000 1.050 12 K CA 1.235 57.507 56.287 -0.025 0.000 0.935 12 K CB -0.267 32.221 32.500 -0.020 0.000 0.715 12 K HN 0.250 nan 8.250 nan 0.000 0.439 13 A N 1.686 124.492 122.820 -0.023 0.000 1.940 13 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 13 A C 2.082 179.650 177.584 -0.026 0.000 1.176 13 A CA 1.652 53.678 52.037 -0.018 0.000 0.631 13 A CB -0.542 18.449 19.000 -0.015 0.000 0.814 13 A HN 0.259 nan 8.150 nan 0.000 0.446 14 R N -0.263 120.211 120.500 -0.043 0.000 2.127 14 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 14 R C 1.011 177.277 176.300 -0.057 0.000 1.134 14 R CA 1.787 57.848 56.100 -0.066 0.000 0.975 14 R CB -0.338 29.907 30.300 -0.092 0.000 0.865 14 R HN 0.451 nan 8.270 nan 0.000 0.447 15 D N -0.047 120.328 120.400 -0.041 0.000 2.310 15 D HA -0.135 4.505 4.640 -0.000 0.000 0.212 15 D C 1.415 177.708 176.300 -0.013 0.000 0.965 15 D CA 0.845 54.826 54.000 -0.031 0.000 0.879 15 D CB 0.073 40.858 40.800 -0.025 0.000 0.921 15 D HN 0.287 nan 8.370 nan 0.000 0.510 16 M N 0.399 119.997 119.600 -0.005 0.000 2.618 16 M HA 0.150 4.630 4.480 -0.000 0.000 0.240 16 M C 0.703 177.027 176.300 0.040 0.000 1.123 16 M CA -0.121 55.189 55.300 0.017 0.000 1.060 16 M CB -0.680 31.930 32.600 0.016 0.000 1.535 16 M HN -0.196 nan 8.290 nan 0.000 0.507 17 A N 0.665 123.496 122.820 0.019 0.000 2.565 17 A HA 0.016 4.336 4.320 -0.000 0.000 0.237 17 A C -0.542 177.095 177.584 0.089 0.000 1.053 17 A CA 0.229 52.285 52.037 0.032 0.000 0.755 17 A CB -0.401 18.577 19.000 -0.036 0.000 0.980 17 A HN 0.452 nan 8.150 nan 0.000 0.506 18 Y N 2.592 122.884 120.300 -0.013 0.000 2.944 18 Y HA 0.494 5.044 4.550 -0.000 0.000 0.335 18 Y C 0.394 176.295 175.900 0.002 0.000 1.075 18 Y CA -0.601 57.495 58.100 -0.007 0.000 1.240 18 Y CB 0.308 38.778 38.460 0.017 0.000 1.167 18 Y HN 0.701 nan 8.280 nan 0.000 0.555 19 A N 7.282 129.937 122.820 -0.276 0.000 3.214 19 A HA 0.389 4.709 4.320 -0.000 0.000 0.304 19 A C -2.045 175.342 177.584 -0.328 0.000 0.969 19 A CA -1.075 50.809 52.037 -0.254 0.000 0.986 19 A CB -0.014 18.923 19.000 -0.105 0.000 1.073 19 A HN 0.533 nan 8.150 nan 0.000 0.487 20 P HA -0.150 nan 4.420 nan 0.000 0.226 20 P C 0.536 177.493 177.300 -0.571 0.000 1.153 20 P CA 1.286 64.022 63.100 -0.607 0.000 0.777 20 P CB 0.000 31.200 31.700 -0.834 0.000 0.794 21 Y N 0.756 120.938 120.300 -0.197 0.000 2.389 21 Y HA -0.005 4.545 4.550 -0.000 0.000 0.292 21 Y C 2.888 178.736 175.900 -0.086 0.000 1.117 21 Y CA 1.340 59.372 58.100 -0.114 0.000 1.195 21 Y CB -0.797 37.556 38.460 -0.179 0.000 1.076 21 Y HN 0.051 nan 8.280 nan 0.000 0.548 22 S N -1.009 114.701 115.700 0.016 0.000 2.492 22 S HA 0.108 4.578 4.470 -0.000 0.000 0.218 22 S C 0.891 175.519 174.600 0.047 0.000 1.016 22 S CA 0.278 58.493 58.200 0.025 0.000 0.916 22 S CB 0.020 63.224 63.200 0.007 0.000 0.791 22 S HN 0.199 nan 8.310 nan 0.000 0.513 23 K N -0.409 119.991 120.400 0.001 0.000 3.349 23 K HA -0.148 4.172 4.320 -0.000 0.000 0.310 23 K C -0.648 175.994 176.600 0.070 0.000 1.267 23 K CA 0.988 57.276 56.287 0.000 0.000 0.920 23 K CB -2.492 30.012 32.500 0.006 0.000 1.240 23 K HN 0.603 nan 8.250 nan 0.000 0.453 24 F N 2.177 122.079 119.950 -0.081 0.000 2.332 24 F HA 0.300 4.827 4.527 -0.000 0.000 0.368 24 F C 0.080 175.831 175.800 -0.081 0.000 1.110 24 F CA -0.529 57.427 58.000 -0.073 0.000 1.087 24 F CB 0.673 39.628 39.000 -0.075 0.000 1.235 24 F HN -0.039 nan 8.300 nan 0.000 0.470 25 Q N 4.632 124.166 119.800 -0.444 0.000 2.243 25 Q HA 0.652 4.992 4.340 -0.000 0.000 0.252 25 Q C -1.158 174.536 176.000 -0.510 0.000 0.909 25 Q CA -0.907 54.682 55.803 -0.357 0.000 0.922 25 Q CB 2.560 31.164 28.738 -0.224 0.000 1.215 25 Q HN 0.448 nan 8.270 nan 0.000 0.427 26 V N 0.891 120.627 119.914 -0.296 0.000 2.709 26 V HA 0.775 4.895 4.120 -0.000 0.000 0.308 26 V C -0.002 176.020 176.094 -0.121 0.000 1.062 26 V CA -0.841 61.322 62.300 -0.229 0.000 0.901 26 V CB 2.031 33.773 31.823 -0.134 0.000 1.003 26 V HN 0.886 nan 8.190 nan 0.000 0.425 27 G N 1.863 110.603 108.800 -0.100 0.000 2.519 27 G HA2 0.888 4.848 3.960 -0.000 0.000 0.307 27 G HA3 0.888 4.848 3.960 -0.000 0.000 0.307 27 G C -1.044 173.828 174.900 -0.047 0.000 1.266 27 G CA -0.313 44.749 45.100 -0.062 0.000 0.970 27 G HN 1.231 nan 8.290 nan 0.000 0.481 28 A N -0.400 122.398 122.820 -0.036 0.000 2.549 28 A HA 0.949 5.269 4.320 -0.000 0.000 0.297 28 A C -0.619 176.947 177.584 -0.029 0.000 1.061 28 A CA -0.161 51.854 52.037 -0.037 0.000 0.690 28 A CB 1.808 20.779 19.000 -0.049 0.000 1.287 28 A HN 2.196 nan 8.150 nan 0.000 0.402 29 A N 1.041 123.844 122.820 -0.029 0.000 2.375 29 A HA 0.661 4.981 4.320 -0.000 0.000 0.295 29 A C -1.414 176.158 177.584 -0.020 0.000 1.066 29 A CA -0.355 51.673 52.037 -0.014 0.000 0.722 29 A CB 0.952 19.945 19.000 -0.011 0.000 1.206 29 A HN 1.626 nan 8.150 nan 0.000 0.435 30 L N 2.967 124.186 121.223 -0.006 0.000 2.296 30 L HA 0.726 5.066 4.340 -0.000 0.000 0.286 30 L C -1.050 175.863 176.870 0.071 0.000 1.023 30 L CA -0.669 54.151 54.840 -0.033 0.000 0.812 30 L CB 1.420 43.375 42.059 -0.173 0.000 1.223 30 L HN 0.656 nan 8.230 nan 0.000 0.421 31 L N 5.322 126.594 121.223 0.082 0.000 2.287 31 L HA 0.576 4.916 4.340 -0.000 0.000 0.287 31 L C 0.370 177.380 176.870 0.233 0.000 1.022 31 L CA 0.090 55.007 54.840 0.128 0.000 0.814 31 L CB 1.346 43.452 42.059 0.078 0.000 1.217 31 L HN 0.856 nan 8.230 nan 0.000 0.420 32 T N 0.862 115.587 114.554 0.285 0.000 2.788 32 T HA 0.238 4.588 4.350 -0.000 0.000 0.287 32 T C 1.060 175.859 174.700 0.165 0.000 1.007 32 T CA -0.351 61.943 62.100 0.324 0.000 1.005 32 T CB 0.677 69.735 68.868 0.316 0.000 1.012 32 T HN 0.686 nan 8.240 nan 0.000 0.530 33 K N 0.044 120.505 120.400 0.101 0.000 2.209 33 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 33 K C 1.061 177.688 176.600 0.045 0.000 1.048 33 K CA 1.253 57.572 56.287 0.053 0.000 0.940 33 K CB -0.051 32.454 32.500 0.010 0.000 0.729 33 K HN 0.578 nan 8.250 nan 0.000 0.451 34 D N -0.432 120.000 120.400 0.052 0.000 2.328 34 D HA 0.031 4.671 4.640 -0.000 0.000 0.226 34 D C 0.939 177.262 176.300 0.039 0.000 1.066 34 D CA 0.620 54.644 54.000 0.040 0.000 0.861 34 D CB 0.641 41.465 40.800 0.040 0.000 0.912 34 D HN 0.392 nan 8.370 nan 0.000 0.521 35 G N 1.531 110.361 108.800 0.050 0.000 2.159 35 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.256 35 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.256 35 G C 0.427 175.339 174.900 0.019 0.000 0.977 35 G CA 0.155 45.276 45.100 0.034 0.000 0.652 35 G HN 0.386 nan 8.290 nan 0.000 0.531 36 K N 0.309 120.728 120.400 0.032 0.000 2.174 36 K HA 0.603 4.923 4.320 -0.000 0.000 0.275 36 K C 0.008 176.572 176.600 -0.060 0.000 1.015 36 K CA -0.551 55.710 56.287 -0.044 0.000 0.933 36 K CB 1.092 33.559 32.500 -0.056 0.000 1.025 36 K HN 0.026 nan 8.250 nan 0.000 0.463 37 V N 4.645 124.451 119.914 -0.179 0.000 2.459 37 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 37 V C -1.219 174.696 176.094 -0.299 0.000 1.029 37 V CA -0.726 61.494 62.300 -0.133 0.000 0.874 37 V CB 1.076 32.855 31.823 -0.074 0.000 0.985 37 V HN 0.659 nan 8.190 nan 0.000 0.438 38 Y N 3.523 123.820 120.300 -0.006 0.000 2.341 38 Y HA 0.591 5.141 4.550 -0.000 0.000 0.338 38 Y C 0.592 176.470 175.900 -0.036 0.000 0.965 38 Y CA -0.670 57.421 58.100 -0.015 0.000 1.108 38 Y CB 1.670 40.117 38.460 -0.022 0.000 1.180 38 Y HN 0.477 nan 8.280 nan 0.000 0.458 39 R N 1.633 122.194 120.500 0.101 0.000 2.457 39 R HA 0.750 5.090 4.340 -0.000 0.000 0.284 39 R C -0.112 176.215 176.300 0.046 0.000 1.024 39 R CA -0.759 55.368 56.100 0.046 0.000 1.025 39 R CB 1.333 31.645 30.300 0.020 0.000 1.063 39 R HN 0.875 nan 8.270 nan 0.000 0.493 40 G N 0.386 109.194 108.800 0.012 0.000 2.659 40 G HA2 0.583 4.543 3.960 -0.000 0.000 0.296 40 G HA3 0.583 4.543 3.960 -0.000 0.000 0.296 40 G C -1.077 173.821 174.900 -0.003 0.000 1.369 40 G CA -0.536 44.565 45.100 0.003 0.000 0.937 40 G HN 0.844 nan 8.290 nan 0.000 0.485 41 C N 0.402 119.709 119.300 0.011 0.000 3.288 41 C HA 0.814 5.274 4.460 -0.000 0.000 0.318 41 C C -0.539 174.471 174.990 0.033 0.000 1.356 41 C CA -1.441 57.582 59.018 0.008 0.000 1.359 41 C CB 1.453 29.201 27.740 0.013 0.000 1.688 41 C HN 0.922 nan 8.230 nan 0.000 0.467 42 N N 0.796 119.509 118.700 0.020 0.000 2.529 42 N HA 0.557 5.297 4.740 -0.000 0.000 0.278 42 N C -1.095 174.472 175.510 0.094 0.000 1.146 42 N CA -0.317 52.761 53.050 0.045 0.000 0.980 42 N CB 0.842 39.313 38.487 -0.028 0.000 1.124 42 N HN 0.866 nan 8.380 nan 0.000 0.458 43 I N 0.701 121.359 120.570 0.147 0.000 2.439 43 I HA 0.193 4.363 4.170 -0.000 0.000 0.283 43 I C 0.212 176.479 176.117 0.250 0.000 1.023 43 I CA -0.581 60.868 61.300 0.249 0.000 1.100 43 I CB 1.423 39.551 38.000 0.215 0.000 1.238 43 I HN 0.417 nan 8.210 nan 0.000 0.445 44 E N 4.863 125.215 120.200 0.252 0.000 2.322 44 E HA 0.376 4.726 4.350 -0.000 0.000 0.257 44 E C -0.495 176.281 176.600 0.294 0.000 1.155 44 E CA -0.724 55.775 56.400 0.165 0.000 0.936 44 E CB 1.257 31.010 29.700 0.089 0.000 1.130 44 E HN 0.456 nan 8.360 nan 0.000 0.465 45 N N -0.964 117.781 118.700 0.075 0.000 2.331 45 N HA 0.159 4.899 4.740 -0.000 0.000 0.280 45 N C -0.217 175.066 175.510 -0.378 0.000 1.155 45 N CA -0.003 53.080 53.050 0.055 0.000 0.822 45 N CB 1.820 40.350 38.487 0.072 0.000 1.619 45 N HN 0.446 nan 8.380 nan 0.000 0.476 46 A N 2.155 124.812 122.820 -0.271 0.000 1.948 46 A HA 0.014 4.334 4.320 -0.000 0.000 0.220 46 A C 1.012 178.518 177.584 -0.131 0.000 1.177 46 A CA 1.882 53.699 52.037 -0.367 0.000 0.636 46 A CB -0.514 18.501 19.000 0.025 0.000 0.815 46 A HN 0.685 nan 8.150 nan 0.000 0.449 47 A N -1.000 121.802 122.820 -0.030 0.000 2.621 47 A HA 0.546 4.866 4.320 -0.000 0.000 0.329 47 A C 0.528 178.180 177.584 0.114 0.000 1.458 47 A CA -0.629 51.427 52.037 0.032 0.000 1.052 47 A CB -0.663 18.348 19.000 0.018 0.000 1.142 47 A HN 0.503 nan 8.150 nan 0.000 0.523 48 Y N 1.688 121.898 120.300 -0.151 0.000 2.172 48 Y HA -0.408 4.142 4.550 -0.000 0.000 0.280 48 Y C 2.861 178.743 175.900 -0.031 0.000 1.209 48 Y CA 1.528 59.566 58.100 -0.103 0.000 1.171 48 Y CB -0.184 38.228 38.460 -0.081 0.000 0.965 48 Y HN 0.813 nan 8.280 nan 0.000 0.520 49 S N -0.438 115.344 115.700 0.136 0.000 2.419 49 S HA -0.207 4.263 4.470 -0.000 0.000 0.233 49 S C 1.676 176.316 174.600 0.066 0.000 1.016 49 S CA 1.297 59.547 58.200 0.083 0.000 0.974 49 S CB -0.297 62.933 63.200 0.051 0.000 0.786 49 S HN 0.325 nan 8.310 nan 0.000 0.492 50 M N 1.354 120.992 119.600 0.062 0.000 2.394 50 M HA 0.196 4.676 4.480 -0.000 0.000 0.264 50 M C 0.942 177.291 176.300 0.082 0.000 1.073 50 M CA -0.704 54.632 55.300 0.061 0.000 1.111 50 M CB -2.018 30.615 32.600 0.056 0.000 1.401 50 M HN 0.285 nan 8.290 nan 0.000 0.448 51 C N 3.039 122.390 119.300 0.085 0.000 2.378 51 C HA -0.070 4.390 4.460 -0.000 0.000 0.395 51 C C 1.073 176.184 174.990 0.202 0.000 1.476 51 C CA -0.325 58.769 59.018 0.126 0.000 1.541 51 C CB -1.757 26.038 27.740 0.091 0.000 2.524 51 C HN 0.417 nan 8.230 nan 0.000 0.595 52 N N 1.323 120.158 118.700 0.226 0.000 2.362 52 N HA 0.376 5.116 4.740 -0.000 0.000 0.298 52 N C -0.444 175.270 175.510 0.340 0.000 1.048 52 N CA -0.389 52.807 53.050 0.244 0.000 0.858 52 N CB 0.764 39.369 38.487 0.195 0.000 1.218 52 N HN 0.748 nan 8.380 nan 0.000 0.488 53 H N 0.744 119.833 119.070 0.032 0.000 2.508 53 H HA 0.357 4.913 4.556 -0.000 0.000 0.344 53 H C 0.727 176.037 175.328 -0.030 0.000 1.192 53 H CA -0.671 55.381 56.048 0.006 0.000 1.290 53 H CB 1.581 31.342 29.762 -0.002 0.000 1.571 53 H HN 0.707 nan 8.280 nan 0.000 0.555 54 A N 2.170 125.039 122.820 0.083 0.000 1.883 54 A HA -0.251 4.068 4.320 -0.000 0.000 0.217 54 A C 2.008 179.567 177.584 -0.041 0.000 1.186 54 A CA 1.993 54.036 52.037 0.009 0.000 0.624 54 A CB -0.512 18.479 19.000 -0.014 0.000 0.822 54 A HN 0.810 nan 8.150 nan 0.000 0.444 55 E N -0.051 120.124 120.200 -0.041 0.000 2.085 55 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 55 E C 2.218 178.670 176.600 -0.247 0.000 0.994 55 E CA 1.681 58.013 56.400 -0.113 0.000 0.801 55 E CB -0.292 29.361 29.700 -0.078 0.000 0.743 55 E HN 0.759 nan 8.360 nan 0.000 0.453 56 Q N -0.214 119.404 119.800 -0.304 0.000 2.167 56 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 56 Q C 2.053 177.536 176.000 -0.861 0.000 0.970 56 Q CA 1.570 56.938 55.803 -0.726 0.000 0.855 56 Q CB -0.028 28.367 28.738 -0.573 0.000 0.911 56 Q HN 0.287 nan 8.270 nan 0.000 0.438 57 T N 0.838 115.283 114.554 -0.182 0.000 2.777 57 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 57 T C 1.924 176.574 174.700 -0.082 0.000 1.040 57 T CA 1.126 63.195 62.100 -0.052 0.000 1.141 57 T CB -0.250 68.635 68.868 0.029 0.000 0.868 57 T HN 0.379 nan 8.240 nan 0.000 0.444 58 A N 1.308 124.056 122.820 -0.121 0.000 1.883 58 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 58 A C 2.300 179.754 177.584 -0.217 0.000 1.186 58 A CA 1.331 53.304 52.037 -0.106 0.000 0.624 58 A CB -0.905 18.034 19.000 -0.102 0.000 0.822 58 A HN 0.466 nan 8.150 nan 0.000 0.444 59 L N -1.808 119.210 121.223 -0.341 0.000 2.056 59 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 59 L C 2.508 179.296 176.870 -0.137 0.000 1.078 59 L CA 1.231 55.841 54.840 -0.384 0.000 0.749 59 L CB -0.481 41.323 42.059 -0.424 0.000 0.901 59 L HN 0.480 nan 8.230 nan 0.000 0.433 60 F N -0.001 119.886 119.950 -0.106 0.000 2.234 60 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 60 F C 2.485 178.228 175.800 -0.095 0.000 1.087 60 F CA 0.573 58.531 58.000 -0.070 0.000 1.340 60 F CB -0.123 38.855 39.000 -0.036 0.000 1.031 60 F HN -0.014 nan 8.300 nan 0.000 0.500 61 K N 0.573 121.007 120.400 0.058 0.000 2.057 61 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 61 K C 2.318 178.744 176.600 -0.290 0.000 1.050 61 K CA 1.042 57.317 56.287 -0.021 0.000 0.935 61 K CB -0.359 32.178 32.500 0.062 0.000 0.715 61 K HN 0.162 nan 8.250 nan 0.000 0.439 62 A N 1.122 123.577 122.820 -0.608 0.000 1.845 62 A HA -0.147 4.172 4.320 -0.000 0.000 0.215 62 A C 2.398 179.807 177.584 -0.292 0.000 1.195 62 A CA 1.634 53.062 52.037 -1.016 0.000 0.616 62 A CB -0.905 17.688 19.000 -0.679 0.000 0.832 62 A HN 0.063 nan 8.150 nan 0.000 0.443 63 V N 1.208 121.104 119.914 -0.030 0.000 2.332 63 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 63 V C 2.881 178.988 176.094 0.022 0.000 1.055 63 V CA 2.433 64.775 62.300 0.070 0.000 1.038 63 V CB -0.994 30.920 31.823 0.151 0.000 0.651 63 V HN 0.823 nan 8.190 nan 0.000 0.450 64 S N -0.746 114.959 115.700 0.009 0.000 2.547 64 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 64 S C 1.498 176.107 174.600 0.016 0.000 0.980 64 S CA 0.926 59.131 58.200 0.009 0.000 0.941 64 S CB -0.214 62.994 63.200 0.014 0.000 0.763 64 S HN 0.634 nan 8.310 nan 0.000 0.532 65 E N 0.447 120.651 120.200 0.006 0.000 2.476 65 E HA 0.256 4.606 4.350 -0.000 0.000 0.199 65 E C 1.370 178.006 176.600 0.061 0.000 1.021 65 E CA 0.571 57.006 56.400 0.058 0.000 0.907 65 E CB 0.475 30.256 29.700 0.135 0.000 0.974 65 E HN 0.669 nan 8.360 nan 0.000 0.489 66 G N 1.660 110.480 108.800 0.033 0.000 2.179 66 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 66 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 66 G C -0.222 174.694 174.900 0.027 0.000 0.990 66 G CA -0.114 45.005 45.100 0.031 0.000 0.646 66 G HN 0.136 nan 8.290 nan 0.000 0.517 67 D N 0.905 121.332 120.400 0.044 0.000 2.280 67 D HA 0.556 5.196 4.640 -0.000 0.000 0.243 67 D C 1.404 177.683 176.300 -0.035 0.000 1.129 67 D CA 0.748 54.777 54.000 0.049 0.000 0.848 67 D CB 1.402 42.328 40.800 0.210 0.000 1.107 67 D HN 0.346 nan 8.370 nan 0.000 0.471 68 T N -1.489 112.890 114.554 -0.292 0.000 3.058 68 T HA 0.105 4.455 4.350 -0.000 0.000 0.278 68 T C 0.273 174.322 174.700 -1.084 0.000 0.974 68 T CA -0.403 61.371 62.100 -0.544 0.000 0.893 68 T CB 0.531 69.273 68.868 -0.210 0.000 1.138 68 T HN 0.104 nan 8.240 nan 0.000 0.529 69 E N 1.612 121.258 120.200 -0.923 0.000 2.113 69 E HA 0.541 4.891 4.350 -0.000 0.000 0.273 69 E C -1.237 174.973 176.600 -0.651 0.000 0.924 69 E CA -0.425 55.580 56.400 -0.658 0.000 0.764 69 E CB 1.165 30.704 29.700 -0.269 0.000 1.104 69 E HN 0.488 nan 8.360 nan 0.000 0.406 70 F N 0.440 120.406 119.950 0.026 0.000 2.598 70 F HA 0.263 4.790 4.527 -0.000 0.000 0.327 70 F C 1.559 177.375 175.800 0.025 0.000 1.057 70 F CA -0.722 57.298 58.000 0.032 0.000 0.957 70 F CB 1.440 40.456 39.000 0.027 0.000 1.278 70 F HN 0.254 nan 8.300 nan 0.000 0.484 71 Q N 0.467 120.407 119.800 0.234 0.000 2.384 71 Q HA 0.393 4.733 4.340 -0.000 0.000 0.264 71 Q C -0.223 175.839 176.000 0.103 0.000 0.825 71 Q CA -0.043 55.837 55.803 0.128 0.000 0.984 71 Q CB 2.049 30.840 28.738 0.088 0.000 1.183 71 Q HN 0.710 nan 8.270 nan 0.000 0.537 72 M N 1.295 120.957 119.600 0.103 0.000 2.465 72 M HA 0.516 4.996 4.480 -0.000 0.000 0.284 72 M C -2.426 173.889 176.300 0.026 0.000 1.212 72 M CA -1.171 54.163 55.300 0.056 0.000 0.910 72 M CB 3.005 35.630 32.600 0.042 0.000 1.725 72 M HN 0.199 nan 8.290 nan 0.000 0.477 73 L N 3.635 124.859 121.223 0.001 0.000 2.406 73 L HA 0.928 5.268 4.340 -0.000 0.000 0.272 73 L C -1.558 175.299 176.870 -0.021 0.000 0.980 73 L CA -0.022 54.798 54.840 -0.032 0.000 0.831 73 L CB 1.836 43.856 42.059 -0.064 0.000 1.253 73 L HN 0.757 nan 8.230 nan 0.000 0.406 74 A N 4.658 127.464 122.820 -0.023 0.000 2.324 74 A HA 0.894 5.214 4.320 -0.000 0.000 0.330 74 A C -1.306 176.263 177.584 -0.024 0.000 1.165 74 A CA -0.522 51.505 52.037 -0.018 0.000 0.813 74 A CB 1.532 20.524 19.000 -0.013 0.000 1.197 74 A HN 0.607 nan 8.150 nan 0.000 0.484 75 V N 0.568 120.470 119.914 -0.019 0.000 2.760 75 V HA 0.819 4.939 4.120 -0.000 0.000 0.309 75 V C 0.027 176.109 176.094 -0.020 0.000 1.077 75 V CA -0.211 62.077 62.300 -0.021 0.000 0.910 75 V CB 1.480 33.297 31.823 -0.010 0.000 1.008 75 V HN 1.482 nan 8.190 nan 0.000 0.424 76 A N 3.007 125.805 122.820 -0.036 0.000 2.486 76 A HA 1.064 5.384 4.320 -0.000 0.000 0.300 76 A C -0.540 176.989 177.584 -0.092 0.000 1.048 76 A CA -0.016 51.992 52.037 -0.048 0.000 0.696 76 A CB 2.046 21.017 19.000 -0.048 0.000 1.278 76 A HN 1.894 nan 8.150 nan 0.000 0.405 77 A N 0.646 123.407 122.820 -0.099 0.000 2.602 77 A HA 0.702 5.022 4.320 -0.000 0.000 0.290 77 A C -1.394 176.105 177.584 -0.140 0.000 1.114 77 A CA -0.390 51.514 52.037 -0.220 0.000 0.683 77 A CB 1.240 20.103 19.000 -0.230 0.000 1.281 77 A HN 0.756 nan 8.150 nan 0.000 0.416 78 D N 1.605 121.885 120.400 -0.201 0.000 2.631 78 D HA 0.421 5.061 4.640 -0.000 0.000 0.227 78 D C 0.210 176.555 176.300 0.075 0.000 1.146 78 D CA 0.599 54.563 54.000 -0.059 0.000 1.009 78 D CB -0.207 40.546 40.800 -0.078 0.000 1.057 78 D HN 0.643 nan 8.370 nan 0.000 0.509 79 T N -0.522 114.086 114.554 0.089 0.000 2.932 79 T HA 0.459 4.809 4.350 -0.000 0.000 0.289 79 T C -1.767 172.970 174.700 0.061 0.000 1.039 79 T CA -1.919 60.253 62.100 0.120 0.000 1.024 79 T CB 1.790 70.749 68.868 0.152 0.000 1.090 79 T HN -0.208 nan 8.240 nan 0.000 0.496 80 P HA 0.033 nan 4.420 nan 0.000 0.216 80 P C 0.851 178.165 177.300 0.025 0.000 1.157 80 P CA 1.450 64.568 63.100 0.030 0.000 0.880 80 P CB -0.217 31.497 31.700 0.024 0.000 0.791 81 G N -2.273 106.544 108.800 0.028 0.000 3.016 81 G HA2 0.512 4.472 3.960 -0.000 0.000 0.270 81 G HA3 0.512 4.472 3.960 -0.000 0.000 0.270 81 G C -2.955 171.961 174.900 0.027 0.000 1.352 81 G CA -1.728 43.386 45.100 0.022 0.000 1.060 81 G HN -0.177 nan 8.290 nan 0.000 0.538 82 P HA 0.105 nan 4.420 nan 0.000 0.265 82 P C 0.239 177.560 177.300 0.035 0.000 1.187 82 P CA -0.214 62.900 63.100 0.022 0.000 0.766 82 P CB 0.861 32.571 31.700 0.016 0.000 0.820 83 V N 3.467 123.406 119.914 0.042 0.000 2.740 83 V HA 0.081 4.200 4.120 -0.000 0.000 0.303 83 V C 0.343 176.469 176.094 0.054 0.000 1.054 83 V CA 0.533 62.874 62.300 0.069 0.000 1.106 83 V CB 0.778 32.648 31.823 0.079 0.000 0.957 83 V HN 0.549 nan 8.190 nan 0.000 0.486 84 S N 7.636 123.371 115.700 0.059 0.000 2.422 84 S HA 0.571 5.041 4.470 -0.000 0.000 0.308 84 S C -2.344 172.287 174.600 0.051 0.000 1.097 84 S CA -1.311 56.915 58.200 0.043 0.000 1.099 84 S CB 0.993 64.211 63.200 0.030 0.000 0.976 84 S HN 0.788 nan 8.310 nan 0.000 0.471 85 P HA 0.129 nan 4.420 nan 0.000 0.265 85 P C 0.089 177.425 177.300 0.059 0.000 1.193 85 P CA -0.472 62.661 63.100 0.055 0.000 0.765 85 P CB 0.041 31.761 31.700 0.033 0.000 0.823 86 C N 1.156 120.510 119.300 0.090 0.000 2.639 86 C HA 0.457 4.917 4.460 -0.000 0.000 0.360 86 C C 2.240 177.259 174.990 0.047 0.000 1.351 86 C CA 0.397 59.463 59.018 0.080 0.000 2.408 86 C CB -0.344 27.482 27.740 0.144 0.000 2.517 86 C HN 0.758 nan 8.230 nan 0.000 0.696 87 G N 0.583 109.402 108.800 0.032 0.000 2.440 87 G HA2 0.012 3.972 3.960 -0.000 0.000 0.218 87 G HA3 0.012 3.972 3.960 -0.000 0.000 0.218 87 G C 1.709 176.611 174.900 0.004 0.000 1.154 87 G CA 1.280 46.390 45.100 0.017 0.000 0.767 87 G HN 1.399 nan 8.290 nan 0.000 0.552 88 A N -0.056 122.756 122.820 -0.014 0.000 1.908 88 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 88 A C 2.588 180.142 177.584 -0.049 0.000 1.181 88 A CA 1.864 53.872 52.037 -0.047 0.000 0.627 88 A CB -1.037 17.894 19.000 -0.115 0.000 0.818 88 A HN 0.426 nan 8.150 nan 0.000 0.445 89 C N -1.085 118.187 119.300 -0.046 0.000 2.440 89 C HA -0.030 4.430 4.460 -0.000 0.000 0.278 89 C C 2.860 177.836 174.990 -0.023 0.000 1.295 89 C CA 0.915 59.906 59.018 -0.045 0.000 1.738 89 C CB -1.284 26.456 27.740 -0.001 0.000 1.987 89 C HN 0.595 nan 8.230 nan 0.000 0.492 90 R N 0.365 120.865 120.500 0.000 0.000 2.096 90 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 90 R C 2.205 178.517 176.300 0.019 0.000 1.127 90 R CA 1.449 57.555 56.100 0.010 0.000 0.968 90 R CB -0.391 29.921 30.300 0.019 0.000 0.861 90 R HN 0.478 nan 8.270 nan 0.000 0.440 91 Q N 0.851 120.664 119.800 0.023 0.000 2.079 91 Q HA -0.095 4.244 4.340 -0.000 0.000 0.200 91 Q C 1.974 178.004 176.000 0.050 0.000 0.974 91 Q CA 1.532 57.363 55.803 0.046 0.000 0.840 91 Q CB -0.082 28.683 28.738 0.045 0.000 0.898 91 Q HN 0.121 nan 8.270 nan 0.000 0.430 92 V N 0.361 120.291 119.914 0.026 0.000 2.427 92 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 92 V C 2.201 178.306 176.094 0.018 0.000 1.051 92 V CA 1.617 63.936 62.300 0.032 0.000 1.048 92 V CB -0.497 31.313 31.823 -0.022 0.000 0.666 92 V HN 0.386 nan 8.190 nan 0.000 0.456 93 I N 1.040 121.605 120.570 -0.008 0.000 2.226 93 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 93 I C 2.626 178.766 176.117 0.037 0.000 1.100 93 I CA 1.820 63.118 61.300 -0.003 0.000 1.374 93 I CB -0.420 37.571 38.000 -0.015 0.000 1.057 93 I HN 0.489 nan 8.210 nan 0.000 0.413 94 S N 0.013 115.738 115.700 0.042 0.000 2.453 94 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 94 S C 1.798 176.434 174.600 0.060 0.000 1.005 94 S CA 1.271 59.501 58.200 0.050 0.000 0.949 94 S CB -0.192 63.038 63.200 0.051 0.000 0.774 94 S HN 0.537 nan 8.310 nan 0.000 0.510 95 E N 1.207 121.450 120.200 0.071 0.000 2.102 95 E HA 0.154 4.504 4.350 -0.000 0.000 0.190 95 E C 1.775 178.431 176.600 0.094 0.000 0.971 95 E CA 0.700 57.148 56.400 0.079 0.000 0.821 95 E CB -0.228 29.529 29.700 0.094 0.000 0.777 95 E HN 0.591 nan 8.360 nan 0.000 0.460 96 L N 0.001 121.296 121.223 0.119 0.000 2.513 96 L HA 0.268 4.608 4.340 -0.000 0.000 0.222 96 L C 0.184 177.207 176.870 0.254 0.000 1.096 96 L CA -0.393 54.558 54.840 0.185 0.000 0.857 96 L CB 0.587 42.775 42.059 0.215 0.000 1.026 96 L HN 0.156 nan 8.230 nan 0.000 0.469 97 C N 0.214 119.627 119.300 0.189 0.000 2.391 97 C HA 0.472 4.932 4.460 -0.000 0.000 0.339 97 C C 1.063 176.122 174.990 0.114 0.000 1.205 97 C CA -0.984 58.163 59.018 0.213 0.000 1.937 97 C CB 1.401 29.241 27.740 0.166 0.000 2.341 97 C HN 0.371 nan 8.230 nan 0.000 0.516 98 T N 0.930 115.540 114.554 0.092 0.000 2.860 98 T HA 0.149 4.499 4.350 -0.000 0.000 0.299 98 T C 0.986 175.715 174.700 0.048 0.000 1.045 98 T CA -0.417 61.712 62.100 0.048 0.000 1.071 98 T CB 0.576 69.459 68.868 0.026 0.000 0.985 98 T HN 0.577 nan 8.240 nan 0.000 0.537 99 K N 1.148 121.567 120.400 0.032 0.000 2.360 99 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 99 K C 1.638 178.256 176.600 0.029 0.000 1.046 99 K CA 1.116 57.420 56.287 0.029 0.000 0.940 99 K CB -0.350 32.162 32.500 0.019 0.000 0.748 99 K HN 0.853 nan 8.250 nan 0.000 0.465 100 D N -0.191 120.227 120.400 0.031 0.000 2.354 100 D HA -0.042 4.598 4.640 -0.000 0.000 0.209 100 D C 0.482 176.806 176.300 0.039 0.000 1.015 100 D CA -0.131 53.887 54.000 0.030 0.000 0.867 100 D CB -0.119 40.696 40.800 0.024 0.000 0.933 100 D HN -0.239 nan 8.370 nan 0.000 0.520 101 V N 2.015 121.961 119.914 0.054 0.000 2.617 101 V HA -0.060 4.060 4.120 -0.000 0.000 0.304 101 V C 0.974 177.096 176.094 0.047 0.000 1.040 101 V CA 0.094 62.434 62.300 0.068 0.000 1.149 101 V CB 0.558 32.441 31.823 0.100 0.000 0.914 101 V HN 0.107 nan 8.190 nan 0.000 0.487 102 I N 5.339 125.935 120.570 0.042 0.000 2.371 102 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 102 I C -0.145 175.986 176.117 0.022 0.000 1.028 102 I CA -0.206 61.112 61.300 0.029 0.000 1.345 102 I CB 1.350 39.366 38.000 0.026 0.000 1.407 102 I HN 0.281 nan 8.210 nan 0.000 0.501 103 V N 7.804 127.727 119.914 0.016 0.000 2.347 103 V HA 0.229 4.349 4.120 -0.000 0.000 0.280 103 V C 0.070 176.168 176.094 0.007 0.000 1.021 103 V CA -0.609 61.696 62.300 0.008 0.000 0.847 103 V CB 1.547 33.374 31.823 0.007 0.000 0.990 103 V HN 0.386 nan 8.190 nan 0.000 0.444 104 V N 7.223 127.139 119.914 0.003 0.000 2.333 104 V HA 0.421 4.541 4.120 -0.000 0.000 0.274 104 V C -0.007 176.088 176.094 0.001 0.000 1.028 104 V CA -0.354 61.948 62.300 0.003 0.000 0.851 104 V CB 1.146 32.970 31.823 0.002 0.000 1.000 104 V HN 0.617 nan 8.190 nan 0.000 0.456 105 L N 4.646 125.871 121.223 0.004 0.000 2.309 105 L HA 0.809 5.149 4.340 -0.000 0.000 0.282 105 L C 0.249 177.122 176.870 0.005 0.000 1.036 105 L CA 0.119 54.962 54.840 0.006 0.000 0.806 105 L CB 1.834 43.900 42.059 0.012 0.000 1.220 105 L HN 0.702 nan 8.230 nan 0.000 0.429 106 T N 0.717 115.273 114.554 0.002 0.000 2.665 106 T HA 0.500 4.850 4.350 -0.000 0.000 0.303 106 T C -1.401 173.297 174.700 -0.002 0.000 1.334 106 T CA -0.545 61.555 62.100 -0.000 0.000 1.011 106 T CB 1.743 70.608 68.868 -0.006 0.000 1.573 106 T HN 0.863 nan 8.240 nan 0.000 0.492 107 N N -0.123 118.574 118.700 -0.006 0.000 3.566 107 N HA 0.415 5.155 4.740 -0.000 0.000 0.354 107 N C 0.093 175.591 175.510 -0.020 0.000 1.632 107 N CA -0.750 52.294 53.050 -0.011 0.000 0.690 107 N CB -0.174 38.316 38.487 0.004 0.000 2.273 107 N HN 0.477 nan 8.380 nan 0.000 0.643 108 L N -0.552 120.659 121.223 -0.021 0.000 2.592 108 L HA 0.275 4.615 4.340 -0.000 0.000 0.227 108 L C 1.003 177.864 176.870 -0.014 0.000 1.127 108 L CA 0.440 55.266 54.840 -0.024 0.000 0.884 108 L CB -0.209 41.832 42.059 -0.030 0.000 1.065 108 L HN 0.444 nan 8.230 nan 0.000 0.457 109 Q N -0.388 119.407 119.800 -0.008 0.000 2.220 109 Q HA 0.202 4.542 4.340 -0.000 0.000 0.205 109 Q C 1.431 177.429 176.000 -0.003 0.000 0.865 109 Q CA 0.447 56.248 55.803 -0.004 0.000 0.960 109 Q CB 0.894 29.632 28.738 0.000 0.000 1.097 109 Q HN 0.455 nan 8.270 nan 0.000 0.493 110 G N 0.995 109.792 108.800 -0.005 0.000 2.212 110 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.266 110 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.266 110 G C 0.053 174.952 174.900 -0.001 0.000 0.978 110 G CA -0.064 45.033 45.100 -0.004 0.000 0.632 110 G HN 0.387 nan 8.290 nan 0.000 0.537 111 Q N 0.074 119.874 119.800 0.001 0.000 2.271 111 Q HA 0.557 4.897 4.340 -0.000 0.000 0.273 111 Q C 0.193 176.195 176.000 0.003 0.000 1.051 111 Q CA 0.420 56.224 55.803 0.003 0.000 0.901 111 Q CB 0.863 29.605 28.738 0.006 0.000 1.174 111 Q HN 0.556 nan 8.270 nan 0.000 0.385 112 I N 2.497 123.070 120.570 0.004 0.000 2.465 112 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 112 I C -0.441 175.679 176.117 0.006 0.000 1.014 112 I CA -0.729 60.574 61.300 0.004 0.000 1.093 112 I CB 1.916 39.918 38.000 0.002 0.000 1.267 112 I HN 0.418 nan 8.210 nan 0.000 0.431 113 K N 5.665 126.069 120.400 0.007 0.000 2.397 113 K HA 0.492 4.812 4.320 -0.000 0.000 0.253 113 K C -1.288 175.317 176.600 0.008 0.000 0.932 113 K CA -0.518 55.774 56.287 0.008 0.000 0.795 113 K CB 2.286 34.792 32.500 0.010 0.000 1.159 113 K HN 0.660 nan 8.250 nan 0.000 0.424 114 E N 4.951 125.156 120.200 0.009 0.000 2.227 114 E HA 0.534 4.884 4.350 -0.000 0.000 0.268 114 E C -1.100 175.506 176.600 0.011 0.000 0.907 114 E CA -0.789 55.617 56.400 0.010 0.000 0.786 114 E CB 1.313 31.018 29.700 0.009 0.000 1.191 114 E HN 0.641 nan 8.360 nan 0.000 0.411 115 M N 0.157 119.764 119.600 0.012 0.000 2.790 115 M HA 0.348 4.828 4.480 -0.000 0.000 0.272 115 M C -0.837 175.472 176.300 0.016 0.000 1.168 115 M CA -0.984 54.324 55.300 0.013 0.000 0.829 115 M CB 1.486 34.094 32.600 0.013 0.000 1.675 115 M HN 0.469 nan 8.290 nan 0.000 0.505 116 T N -1.054 113.510 114.554 0.017 0.000 2.847 116 T HA 0.498 4.848 4.350 -0.000 0.000 0.279 116 T C 0.976 175.689 174.700 0.021 0.000 0.984 116 T CA -0.609 61.503 62.100 0.020 0.000 0.988 116 T CB 1.506 70.386 68.868 0.019 0.000 1.040 116 T HN 0.503 nan 8.240 nan 0.000 0.528 117 V N 1.081 121.011 119.914 0.026 0.000 2.295 117 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 117 V C 2.882 178.991 176.094 0.025 0.000 1.049 117 V CA 2.425 64.741 62.300 0.027 0.000 1.024 117 V CB -1.104 30.741 31.823 0.036 0.000 0.648 117 V HN 1.042 nan 8.190 nan 0.000 0.447 118 E N 0.789 121.004 120.200 0.024 0.000 2.077 118 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 118 E C 2.071 178.683 176.600 0.020 0.000 0.989 118 E CA 1.817 58.229 56.400 0.021 0.000 0.800 118 E CB -0.287 29.424 29.700 0.018 0.000 0.746 118 E HN 0.687 nan 8.360 nan 0.000 0.452 119 E N -0.461 119.751 120.200 0.019 0.000 2.150 119 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 119 E C 1.955 178.565 176.600 0.018 0.000 0.985 119 E CA 0.739 57.150 56.400 0.017 0.000 0.814 119 E CB -0.122 29.587 29.700 0.015 0.000 0.752 119 E HN 0.210 nan 8.360 nan 0.000 0.466 120 L N 0.316 121.550 121.223 0.019 0.000 2.093 120 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 120 L C 0.613 177.496 176.870 0.022 0.000 1.085 120 L CA 1.323 56.175 54.840 0.019 0.000 0.755 120 L CB 0.258 42.328 42.059 0.019 0.000 0.904 120 L HN 0.054 nan 8.230 nan 0.000 0.435 121 L N 0.514 121.752 121.223 0.025 0.000 2.489 121 L HA 0.488 4.828 4.340 -0.000 0.000 0.257 121 L C -2.559 174.330 176.870 0.032 0.000 1.215 121 L CA -1.713 53.145 54.840 0.030 0.000 0.915 121 L CB 0.688 42.769 42.059 0.036 0.000 1.146 121 L HN -0.127 nan 8.230 nan 0.000 0.494 122 P HA 0.272 nan 4.420 nan 0.000 0.264 122 P C 0.721 178.040 177.300 0.030 0.000 1.193 122 P CA 0.762 63.877 63.100 0.025 0.000 0.763 122 P CB 0.626 32.339 31.700 0.021 0.000 0.810 123 G N 2.610 111.426 108.800 0.026 0.000 2.323 123 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.292 123 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.292 123 G C 0.493 175.419 174.900 0.045 0.000 1.040 123 G CA -0.075 45.041 45.100 0.027 0.000 0.942 123 G HN 0.825 nan 8.290 nan 0.000 0.506 124 A N -0.435 122.415 122.820 0.049 0.000 2.520 124 A HA 0.488 4.808 4.320 -0.000 0.000 0.235 124 A C 0.464 178.106 177.584 0.097 0.000 1.065 124 A CA 0.109 52.196 52.037 0.082 0.000 0.764 124 A CB 0.247 19.289 19.000 0.071 0.000 1.002 124 A HN 1.472 nan 8.150 nan 0.000 0.502 125 F N 2.831 122.787 119.950 0.010 0.000 2.572 125 F HA 0.399 4.926 4.527 -0.000 0.000 0.370 125 F C 0.873 176.681 175.800 0.012 0.000 1.103 125 F CA 1.229 59.235 58.000 0.010 0.000 1.286 125 F CB 0.548 39.554 39.000 0.009 0.000 1.105 125 F HN 0.747 nan 8.300 nan 0.000 0.583 126 S N 1.885 117.241 115.700 -0.574 0.000 2.720 126 S HA 0.335 4.805 4.470 -0.000 0.000 0.287 126 S C 0.483 174.845 174.600 -0.398 0.000 1.168 126 S CA -0.201 57.812 58.200 -0.312 0.000 0.832 126 S CB 0.996 64.102 63.200 -0.158 0.000 1.166 126 S HN 0.730 nan 8.310 nan 0.000 0.493 127 S N 0.171 115.768 115.700 -0.171 0.000 2.419 127 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 127 S C 1.247 175.762 174.600 -0.142 0.000 1.016 127 S CA 1.455 59.584 58.200 -0.119 0.000 0.974 127 S CB -0.801 62.371 63.200 -0.046 0.000 0.786 127 S HN 0.713 nan 8.310 nan 0.000 0.492 128 E N 1.874 121.980 120.200 -0.157 0.000 2.153 128 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 128 E C 1.469 177.974 176.600 -0.159 0.000 0.988 128 E CA 1.286 57.609 56.400 -0.128 0.000 0.811 128 E CB -0.344 29.290 29.700 -0.109 0.000 0.746 128 E HN 0.565 nan 8.360 nan 0.000 0.466 129 D N -0.200 120.032 120.400 -0.280 0.000 2.310 129 D HA -0.044 4.596 4.640 -0.000 0.000 0.212 129 D C 0.697 176.900 176.300 -0.162 0.000 0.965 129 D CA 0.461 54.292 54.000 -0.282 0.000 0.879 129 D CB 0.097 40.555 40.800 -0.570 0.000 0.921 129 D HN 0.195 nan 8.370 nan 0.000 0.510 130 L N 0.000 121.141 121.223 -0.136 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 130 L CB 0.000 42.061 42.059 0.003 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502