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 1nki_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTGLNHLTL AVADLPASIA FYRDLLGFRL EARWDQGAYL ELGSLWLCLS DATA SEQUENCE REPQYGGPAA DYTHYAFGIA AADFARFAAQ LRAHGVREWK QNRSEGDSFY DATA SEQUENCE FLDPDGHRLE AHVGDLRSRL AACRQAPYAG MRFA 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 L N 3.003 124.228 121.223 0.004 0.000 2.399 2 L HA 0.549 4.888 4.340 -0.001 0.000 0.266 2 L C 1.534 178.409 176.870 0.007 0.000 1.114 2 L CA -0.102 54.740 54.840 0.003 0.000 0.804 2 L CB 1.611 43.667 42.059 -0.004 0.000 1.146 2 L HN 0.806 nan 8.230 nan 0.000 0.451 3 T N -2.627 111.933 114.554 0.010 0.000 3.001 3 T HA 0.503 4.853 4.350 -0.001 0.000 0.251 3 T C 0.598 175.309 174.700 0.018 0.000 1.040 3 T CA 0.198 62.308 62.100 0.016 0.000 0.985 3 T CB 0.690 69.571 68.868 0.021 0.000 1.011 3 T HN 0.935 nan 8.240 nan 0.000 0.509 4 G N 1.033 109.841 108.800 0.013 0.000 2.302 4 G HA2 0.286 4.246 3.960 -0.001 0.000 0.276 4 G HA3 0.286 4.246 3.960 -0.001 0.000 0.276 4 G C -1.935 172.969 174.900 0.006 0.000 1.316 4 G CA -0.670 44.440 45.100 0.016 0.000 0.988 4 G HN 0.470 nan 8.290 nan 0.000 0.479 5 L N 1.593 122.823 121.223 0.013 0.000 2.319 5 L HA 0.493 4.832 4.340 -0.001 0.000 0.280 5 L C 1.447 178.331 176.870 0.023 0.000 1.099 5 L CA -0.078 54.759 54.840 -0.005 0.000 0.828 5 L CB 0.996 43.058 42.059 0.004 0.000 1.150 5 L HN 0.722 nan 8.230 nan 0.000 0.442 6 N N 2.653 121.344 118.700 -0.014 0.000 2.349 6 N HA 0.013 4.752 4.740 -0.001 0.000 0.180 6 N C -0.461 175.134 175.510 0.142 0.000 1.024 6 N CA 0.546 53.647 53.050 0.084 0.000 0.869 6 N CB 0.362 38.890 38.487 0.069 0.000 1.022 6 N HN 0.816 nan 8.380 nan 0.000 0.433 7 H N -1.325 117.644 119.070 -0.167 0.000 3.003 7 H HA 0.339 4.895 4.556 -0.001 0.000 0.327 7 H C -1.820 173.326 175.328 -0.305 0.000 1.353 7 H CA -0.848 54.992 56.048 -0.346 0.000 1.142 7 H CB 0.926 30.043 29.762 -1.074 0.000 1.864 7 H HN -0.015 nan 8.280 nan 0.000 0.529 8 L N 1.425 122.546 121.223 -0.171 0.000 2.333 8 L HA 0.527 4.866 4.340 -0.001 0.000 0.280 8 L C -0.832 175.897 176.870 -0.235 0.000 1.004 8 L CA 0.106 54.801 54.840 -0.242 0.000 0.820 8 L CB 1.954 43.881 42.059 -0.221 0.000 1.247 8 L HN 0.797 nan 8.230 nan 0.000 0.416 9 T N 6.415 120.824 114.554 -0.241 0.000 2.792 9 T HA 0.613 4.962 4.350 -0.001 0.000 0.280 9 T C -0.520 174.015 174.700 -0.275 0.000 0.990 9 T CA -0.302 61.681 62.100 -0.194 0.000 0.960 9 T CB 0.912 69.726 68.868 -0.089 0.000 0.939 9 T HN 0.454 nan 8.240 nan 0.000 0.439 10 L N 2.543 123.584 121.223 -0.303 0.000 2.341 10 L HA 0.702 5.041 4.340 -0.001 0.000 0.278 10 L C 0.561 177.303 176.870 -0.214 0.000 1.005 10 L CA -1.300 53.319 54.840 -0.369 0.000 0.818 10 L CB 1.497 43.242 42.059 -0.522 0.000 1.259 10 L HN 0.676 nan 8.230 nan 0.000 0.418 11 A N 3.394 126.088 122.820 -0.211 0.000 2.477 11 A HA 0.529 4.848 4.320 -0.001 0.000 0.246 11 A C -0.164 177.330 177.584 -0.150 0.000 1.078 11 A CA -0.254 51.576 52.037 -0.346 0.000 0.770 11 A CB 0.390 18.864 19.000 -0.877 0.000 1.011 11 A HN 0.605 nan 8.150 nan 0.000 0.494 12 V N -0.381 119.488 119.914 -0.075 0.000 2.760 12 V HA 0.756 4.875 4.120 -0.001 0.000 0.309 12 V C 0.520 176.672 176.094 0.097 0.000 1.077 12 V CA -0.083 62.278 62.300 0.101 0.000 0.910 12 V CB 1.031 32.894 31.823 0.068 0.000 1.008 12 V HN 1.331 nan 8.190 nan 0.000 0.424 13 A N 2.405 125.329 122.820 0.174 0.000 1.975 13 A HA 0.157 4.476 4.320 -0.001 0.000 0.215 13 A C 1.000 178.611 177.584 0.045 0.000 1.170 13 A CA 1.473 53.576 52.037 0.110 0.000 0.656 13 A CB -0.213 18.846 19.000 0.098 0.000 0.821 13 A HN 0.964 nan 8.150 nan 0.000 0.449 14 D N -0.217 120.206 120.400 0.039 0.000 2.432 14 D HA 0.283 4.922 4.640 -0.001 0.000 0.265 14 D C 0.701 177.010 176.300 0.015 0.000 1.160 14 D CA -0.501 53.511 54.000 0.019 0.000 0.911 14 D CB 0.742 41.554 40.800 0.020 0.000 1.052 14 D HN 0.032 nan 8.370 nan 0.000 0.508 15 L N 5.403 126.616 121.223 -0.016 0.000 2.012 15 L HA 0.050 4.390 4.340 -0.001 0.000 0.210 15 L C -1.071 175.791 176.870 -0.013 0.000 1.073 15 L CA 2.002 56.816 54.840 -0.042 0.000 0.748 15 L CB -1.023 40.965 42.059 -0.118 0.000 0.891 15 L HN 0.248 nan 8.230 nan 0.000 0.431 16 P HA -0.181 nan 4.420 nan 0.000 0.215 16 P C 1.589 178.921 177.300 0.054 0.000 1.157 16 P CA 2.162 65.273 63.100 0.018 0.000 0.874 16 P CB -0.236 31.471 31.700 0.013 0.000 0.790 17 A N -0.793 122.061 122.820 0.056 0.000 1.902 17 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 17 A C 2.346 180.007 177.584 0.128 0.000 1.181 17 A CA 2.207 54.294 52.037 0.083 0.000 0.623 17 A CB -1.508 17.526 19.000 0.056 0.000 0.818 17 A HN 0.134 nan 8.150 nan 0.000 0.443 18 S N -0.239 115.535 115.700 0.124 0.000 2.368 18 S HA -0.056 4.413 4.470 -0.001 0.000 0.224 18 S C 1.796 176.579 174.600 0.304 0.000 1.029 18 S CA 1.274 59.606 58.200 0.221 0.000 0.988 18 S CB -0.457 62.862 63.200 0.199 0.000 0.838 18 S HN 0.539 nan 8.310 nan 0.000 0.462 19 I N 1.870 122.543 120.570 0.172 0.000 2.163 19 I HA -0.247 3.922 4.170 -0.001 0.000 0.243 19 I C 2.731 178.955 176.117 0.178 0.000 1.085 19 I CA 1.193 62.585 61.300 0.154 0.000 1.347 19 I CB -0.523 37.519 38.000 0.070 0.000 1.044 19 I HN 0.269 nan 8.210 nan 0.000 0.408 20 A N 0.581 123.494 122.820 0.155 0.000 1.908 20 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 20 A C 2.248 179.925 177.584 0.155 0.000 1.181 20 A CA 1.598 53.718 52.037 0.138 0.000 0.627 20 A CB -1.008 18.067 19.000 0.126 0.000 0.818 20 A HN 0.454 nan 8.150 nan 0.000 0.445 21 F N -0.799 119.163 119.950 0.020 0.000 2.075 21 F HA -0.192 4.334 4.527 -0.001 0.000 0.297 21 F C 2.183 177.908 175.800 -0.125 0.000 1.113 21 F CA 1.984 59.938 58.000 -0.077 0.000 1.218 21 F CB -0.436 38.477 39.000 -0.144 0.000 0.984 21 F HN 0.301 nan 8.300 nan 0.000 0.472 22 Y N -0.136 120.282 120.300 0.197 0.000 2.242 22 Y HA -0.131 4.418 4.550 -0.001 0.000 0.291 22 Y C 2.774 178.706 175.900 0.054 0.000 1.137 22 Y CA 1.740 59.825 58.100 -0.026 0.000 1.181 22 Y CB -0.508 37.773 38.460 -0.298 0.000 0.989 22 Y HN -0.004 nan 8.280 nan 0.000 0.527 23 R N 0.350 120.972 120.500 0.204 0.000 2.051 23 R HA -0.127 4.213 4.340 -0.001 0.000 0.225 23 R C 1.347 177.702 176.300 0.092 0.000 1.155 23 R CA 1.978 58.184 56.100 0.177 0.000 0.945 23 R CB -0.229 30.157 30.300 0.143 0.000 0.840 23 R HN 0.207 nan 8.270 nan 0.000 0.432 24 D N 0.366 120.788 120.400 0.037 0.000 2.213 24 D HA -0.089 4.550 4.640 -0.001 0.000 0.205 24 D C 1.757 177.999 176.300 -0.096 0.000 0.961 24 D CA 0.596 54.590 54.000 -0.009 0.000 0.853 24 D CB 0.072 40.877 40.800 0.008 0.000 0.967 24 D HN 0.170 nan 8.370 nan 0.000 0.496 25 L N 0.042 121.143 121.223 -0.204 0.000 2.168 25 L HA 0.131 4.470 4.340 -0.001 0.000 0.203 25 L C 1.803 178.507 176.870 -0.277 0.000 1.078 25 L CA 1.126 55.739 54.840 -0.379 0.000 0.780 25 L CB -0.075 41.580 42.059 -0.673 0.000 0.939 25 L HN -0.081 nan 8.230 nan 0.000 0.451 26 L N -1.016 120.095 121.223 -0.187 0.000 2.585 26 L HA 0.319 4.658 4.340 -0.001 0.000 0.226 26 L C 1.361 178.326 176.870 0.157 0.000 1.113 26 L CA 0.645 55.518 54.840 0.055 0.000 0.876 26 L CB -0.353 41.809 42.059 0.171 0.000 1.072 26 L HN 0.511 nan 8.230 nan 0.000 0.468 27 G N 0.005 108.881 108.800 0.127 0.000 2.141 27 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.242 27 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.242 27 G C 0.117 175.077 174.900 0.100 0.000 0.982 27 G CA -0.438 44.711 45.100 0.081 0.000 0.662 27 G HN 0.118 nan 8.290 nan 0.000 0.527 28 F N 0.640 120.604 119.950 0.024 0.000 2.553 28 F HA 0.414 4.940 4.527 -0.001 0.000 0.356 28 F C 1.349 177.179 175.800 0.050 0.000 1.142 28 F CA -0.009 58.017 58.000 0.043 0.000 1.322 28 F CB 0.541 39.595 39.000 0.089 0.000 1.126 28 F HN 0.132 nan 8.300 nan 0.000 0.599 29 R N 2.878 123.497 120.500 0.198 0.000 2.254 29 R HA 0.395 4.734 4.340 -0.001 0.000 0.318 29 R C -1.088 175.317 176.300 0.176 0.000 1.031 29 R CA -0.983 55.201 56.100 0.141 0.000 0.905 29 R CB 0.563 30.908 30.300 0.075 0.000 1.050 29 R HN 0.602 nan 8.270 nan 0.000 0.456 30 L N 4.828 126.139 121.223 0.146 0.000 2.369 30 L HA 0.123 4.462 4.340 -0.001 0.000 0.279 30 L C 0.537 177.481 176.870 0.124 0.000 1.108 30 L CA 0.678 55.603 54.840 0.142 0.000 0.852 30 L CB 0.980 43.107 42.059 0.113 0.000 1.169 30 L HN 0.747 nan 8.230 nan 0.000 0.452 31 E N 4.293 124.584 120.200 0.151 0.000 2.251 31 E HA 0.342 4.691 4.350 -0.001 0.000 0.194 31 E C -0.060 176.628 176.600 0.147 0.000 0.964 31 E CA 0.705 57.180 56.400 0.124 0.000 0.868 31 E CB 0.563 30.322 29.700 0.099 0.000 0.828 31 E HN 0.676 nan 8.360 nan 0.000 0.481 32 A N 0.762 123.706 122.820 0.206 0.000 2.589 32 A HA 0.673 4.992 4.320 -0.001 0.000 0.296 32 A C -1.094 176.613 177.584 0.205 0.000 1.062 32 A CA -0.654 51.506 52.037 0.204 0.000 0.686 32 A CB 1.845 20.995 19.000 0.251 0.000 1.282 32 A HN 0.030 nan 8.150 nan 0.000 0.404 33 R N 0.701 121.317 120.500 0.194 0.000 2.621 33 R HA 0.687 5.026 4.340 -0.001 0.000 0.284 33 R C -1.496 174.948 176.300 0.240 0.000 0.998 33 R CA -0.462 55.706 56.100 0.114 0.000 0.895 33 R CB 1.465 31.785 30.300 0.033 0.000 1.195 33 R HN 1.155 nan 8.270 nan 0.000 0.450 34 W N 2.706 123.951 121.300 -0.091 0.000 3.098 34 W HA 0.478 5.137 4.660 -0.001 0.000 0.367 34 W C -0.357 176.128 176.519 -0.056 0.000 1.163 34 W CA -0.689 56.613 57.345 -0.072 0.000 1.113 34 W CB 0.325 29.730 29.460 -0.091 0.000 1.501 34 W HN 0.372 nan 8.180 nan 0.000 0.598 35 D N -0.222 120.231 120.400 0.089 0.000 2.263 35 D HA -0.149 4.490 4.640 -0.001 0.000 0.208 35 D C 1.354 177.536 176.300 -0.198 0.000 0.971 35 D CA 1.576 55.554 54.000 -0.036 0.000 0.867 35 D CB 0.014 40.848 40.800 0.057 0.000 0.929 35 D HN 0.436 nan 8.370 nan 0.000 0.492 36 Q N -0.596 118.958 119.800 -0.409 0.000 2.159 36 Q HA 0.386 4.725 4.340 -0.001 0.000 0.217 36 Q C -0.039 175.464 176.000 -0.828 0.000 0.818 36 Q CA -0.221 55.346 55.803 -0.394 0.000 1.008 36 Q CB 1.118 29.854 28.738 -0.004 0.000 1.148 36 Q HN 0.166 nan 8.270 nan 0.000 0.491 37 G N -1.131 106.692 108.800 -1.629 0.000 2.340 37 G HA2 0.685 4.644 3.960 -0.001 0.000 0.299 37 G HA3 0.685 4.644 3.960 -0.001 0.000 0.299 37 G C -1.854 172.069 174.900 -1.629 0.000 1.291 37 G CA -0.204 43.917 45.100 -1.632 0.000 0.841 37 G HN 0.255 nan 8.290 nan 0.000 0.500 38 A N -1.108 121.107 122.820 -1.008 0.000 2.604 38 A HA 0.803 5.123 4.320 -0.001 0.000 0.295 38 A C -1.954 175.624 177.584 -0.010 0.000 1.067 38 A CA -0.627 51.172 52.037 -0.397 0.000 0.683 38 A CB 0.996 19.888 19.000 -0.180 0.000 1.281 38 A HN 0.952 nan 8.150 nan 0.000 0.407 39 Y N 0.717 121.203 120.300 0.310 0.000 2.364 39 Y HA 0.633 5.182 4.550 -0.001 0.000 0.340 39 Y C -0.424 175.611 175.900 0.224 0.000 0.975 39 Y CA -0.840 57.465 58.100 0.342 0.000 1.089 39 Y CB 1.827 40.503 38.460 0.360 0.000 1.192 39 Y HN 0.558 nan 8.280 nan 0.000 0.454 40 L N 2.351 123.824 121.223 0.417 0.000 2.327 40 L HA 0.589 4.928 4.340 -0.001 0.000 0.258 40 L C -0.772 176.339 176.870 0.402 0.000 1.024 40 L CA -0.884 54.161 54.840 0.342 0.000 0.825 40 L CB 2.376 44.606 42.059 0.285 0.000 1.386 40 L HN 0.568 nan 8.230 nan 0.000 0.417 41 E N 0.967 121.367 120.200 0.333 0.000 2.314 41 E HA 0.663 5.012 4.350 -0.001 0.000 0.272 41 E C -1.972 174.644 176.600 0.028 0.000 0.884 41 E CA -0.742 55.784 56.400 0.209 0.000 0.753 41 E CB 2.497 32.247 29.700 0.084 0.000 1.213 41 E HN 0.493 nan 8.360 nan 0.000 0.432 42 L N 5.025 126.145 121.223 -0.171 0.000 2.457 42 L HA 0.578 4.917 4.340 -0.001 0.000 0.266 42 L C 0.278 177.023 176.870 -0.207 0.000 0.979 42 L CA 0.801 55.364 54.840 -0.463 0.000 0.857 42 L CB 1.127 42.421 42.059 -1.274 0.000 1.213 42 L HN 0.823 nan 8.230 nan 0.000 0.418 43 G N 3.412 112.133 108.800 -0.132 0.000 2.591 43 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.298 43 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.298 43 G C 0.782 175.673 174.900 -0.015 0.000 1.195 43 G CA 0.786 45.851 45.100 -0.058 0.000 0.989 43 G HN 1.393 nan 8.290 nan 0.000 0.551 44 S N -0.284 115.426 115.700 0.017 0.000 2.558 44 S HA 0.448 4.918 4.470 -0.001 0.000 0.217 44 S C 1.002 175.664 174.600 0.104 0.000 0.975 44 S CA 1.058 59.289 58.200 0.050 0.000 0.912 44 S CB 0.289 63.521 63.200 0.054 0.000 0.776 44 S HN 1.392 nan 8.310 nan 0.000 0.526 45 L N 2.902 124.192 121.223 0.112 0.000 2.361 45 L HA 0.444 4.783 4.340 -0.001 0.000 0.278 45 L C -0.494 176.555 176.870 0.299 0.000 1.113 45 L CA -0.619 54.341 54.840 0.201 0.000 0.849 45 L CB 0.137 42.323 42.059 0.213 0.000 1.155 45 L HN 0.493 nan 8.230 nan 0.000 0.452 46 W N 7.800 129.164 121.300 0.108 0.000 2.332 46 W HA 0.446 5.105 4.660 -0.001 0.000 0.306 46 W C -1.638 174.965 176.519 0.139 0.000 1.149 46 W CA -1.373 56.031 57.345 0.097 0.000 1.271 46 W CB 0.898 30.376 29.460 0.029 0.000 1.243 46 W HN 0.504 nan 8.180 nan 0.000 0.459 47 L N 8.545 130.030 121.223 0.436 0.000 2.307 47 L HA 0.505 4.844 4.340 -0.001 0.000 0.284 47 L C -0.815 176.156 176.870 0.168 0.000 1.023 47 L CA -0.493 54.431 54.840 0.140 0.000 0.810 47 L CB 1.299 43.367 42.059 0.015 0.000 1.231 47 L HN 0.510 nan 8.230 nan 0.000 0.423 48 C N 6.484 125.778 119.300 -0.010 0.000 2.417 48 C HA 0.662 5.121 4.460 -0.001 0.000 0.324 48 C C -0.523 174.430 174.990 -0.063 0.000 1.240 48 C CA -0.957 58.142 59.018 0.135 0.000 1.632 48 C CB 0.187 28.027 27.740 0.167 0.000 2.241 48 C HN 0.809 nan 8.230 nan 0.000 0.499 49 L N 5.250 126.419 121.223 -0.090 0.000 2.296 49 L HA 0.499 4.838 4.340 -0.001 0.000 0.286 49 L C 0.238 176.986 176.870 -0.203 0.000 1.023 49 L CA 0.088 54.825 54.840 -0.172 0.000 0.812 49 L CB 1.631 43.585 42.059 -0.175 0.000 1.223 49 L HN 0.717 nan 8.230 nan 0.000 0.421 50 S N 3.884 119.486 115.700 -0.164 0.000 2.566 50 S HA 0.334 4.803 4.470 -0.001 0.000 0.324 50 S C -0.215 174.294 174.600 -0.152 0.000 1.081 50 S CA -0.773 57.337 58.200 -0.150 0.000 1.105 50 S CB 0.725 63.877 63.200 -0.081 0.000 0.981 50 S HN 0.622 nan 8.310 nan 0.000 0.464 51 R N 2.879 123.273 120.500 -0.176 0.000 2.484 51 R HA 0.087 4.426 4.340 -0.001 0.000 0.293 51 R C -0.597 175.656 176.300 -0.079 0.000 1.023 51 R CA 0.372 56.398 56.100 -0.123 0.000 1.037 51 R CB 0.282 30.496 30.300 -0.144 0.000 0.951 51 R HN 0.630 nan 8.270 nan 0.000 0.418 52 E N 5.926 126.096 120.200 -0.050 0.000 2.580 52 E HA 0.307 4.657 4.350 -0.001 0.000 0.248 52 E C -2.530 174.097 176.600 0.044 0.000 1.018 52 E CA -2.271 54.113 56.400 -0.027 0.000 0.775 52 E CB 1.283 30.911 29.700 -0.119 0.000 1.378 52 E HN 0.409 nan 8.360 nan 0.000 0.401 53 P HA -0.060 nan 4.420 nan 0.000 0.261 53 P C -0.564 176.773 177.300 0.062 0.000 1.173 53 P CA 0.677 63.799 63.100 0.038 0.000 0.760 53 P CB 0.508 32.221 31.700 0.022 0.000 0.783 54 Q N -0.920 118.912 119.800 0.054 0.000 2.406 54 Q HA -0.273 4.066 4.340 -0.001 0.000 0.236 54 Q C -0.163 175.880 176.000 0.071 0.000 0.799 54 Q CA 0.874 56.701 55.803 0.040 0.000 1.286 54 Q CB -2.712 26.040 28.738 0.024 0.000 1.615 54 Q HN 0.525 nan 8.270 nan 0.000 0.621 55 Y N 0.030 120.315 120.300 -0.026 0.000 2.620 55 Y HA 0.327 4.876 4.550 -0.001 0.000 0.330 55 Y C 1.373 177.243 175.900 -0.051 0.000 1.186 55 Y CA 1.008 59.089 58.100 -0.033 0.000 1.467 55 Y CB 0.633 39.079 38.460 -0.024 0.000 1.262 55 Y HN 0.113 nan 8.280 nan 0.000 0.550 56 G N 3.067 111.500 108.800 -0.612 0.000 3.277 56 G HA2 0.451 4.410 3.960 -0.001 0.000 0.243 56 G HA3 0.451 4.410 3.960 -0.001 0.000 0.243 56 G C 0.393 174.841 174.900 -0.754 0.000 1.107 56 G CA 0.201 44.985 45.100 -0.528 0.000 0.771 56 G HN 1.357 nan 8.290 nan 0.000 0.544 57 G N 0.368 108.262 108.800 -1.509 0.000 2.707 57 G HA2 0.023 3.983 3.960 -0.001 0.000 0.686 57 G HA3 0.023 3.983 3.960 -0.001 0.000 0.686 57 G C -2.677 171.873 174.900 -0.583 0.000 1.315 57 G CA -0.497 44.010 45.100 -0.989 0.000 0.832 57 G HN 0.293 nan 8.290 nan 0.000 0.573 58 P HA 0.576 nan 4.420 nan 0.000 0.276 58 P C 0.432 177.639 177.300 -0.155 0.000 1.252 58 P CA 0.458 63.485 63.100 -0.122 0.000 0.802 58 P CB 0.945 32.610 31.700 -0.058 0.000 1.035 59 A N 1.126 123.886 122.820 -0.099 0.000 2.267 59 A HA 0.555 4.874 4.320 -0.001 0.000 0.271 59 A C 0.253 177.778 177.584 -0.098 0.000 1.131 59 A CA -0.263 51.719 52.037 -0.092 0.000 0.818 59 A CB -0.463 18.502 19.000 -0.059 0.000 1.118 59 A HN 0.597 nan 8.150 nan 0.000 0.501 60 A N 0.685 123.457 122.820 -0.079 0.000 2.310 60 A HA 0.565 4.884 4.320 -0.001 0.000 0.300 60 A C -0.305 177.253 177.584 -0.044 0.000 1.269 60 A CA 0.239 52.230 52.037 -0.075 0.000 0.909 60 A CB -0.611 18.361 19.000 -0.047 0.000 1.144 60 A HN 1.000 nan 8.150 nan 0.000 0.540 61 D N -0.117 120.252 120.400 -0.052 0.000 2.713 61 D HA 0.164 4.803 4.640 -0.001 0.000 0.306 61 D C -0.388 175.935 176.300 0.037 0.000 1.299 61 D CA -0.493 53.512 54.000 0.008 0.000 0.823 61 D CB 0.175 40.977 40.800 0.002 0.000 1.353 61 D HN 0.126 nan 8.370 nan 0.000 0.447 62 Y N 0.079 120.359 120.300 -0.033 0.000 2.461 62 Y HA 0.281 4.831 4.550 0.000 0.000 0.277 62 Y C 0.160 176.101 175.900 0.067 0.000 1.182 62 Y CA 0.005 58.134 58.100 0.048 0.000 1.276 62 Y CB 0.016 38.542 38.460 0.110 0.000 1.087 62 Y HN 0.360 nan 8.280 nan 0.000 0.519 63 T N 3.982 118.488 114.554 -0.080 0.000 2.867 63 T HA 0.123 4.472 4.350 -0.001 0.000 0.297 63 T C -0.451 173.989 174.700 -0.434 0.000 0.989 63 T CA 0.478 62.454 62.100 -0.207 0.000 1.159 63 T CB -0.167 68.611 68.868 -0.149 0.000 0.928 63 T HN 0.451 nan 8.240 nan 0.000 0.538 64 H N 0.815 119.487 119.070 -0.662 0.000 2.967 64 H HA 0.310 4.865 4.556 -0.002 0.000 0.318 64 H C -2.075 172.787 175.328 -0.777 0.000 1.375 64 H CA -1.155 54.368 56.048 -0.875 0.000 1.132 64 H CB 0.644 30.137 29.762 -0.448 0.000 1.848 64 H HN 0.620 nan 8.280 nan 0.000 0.524 65 Y N 0.219 120.477 120.300 -0.071 0.000 2.338 65 Y HA 0.665 5.214 4.550 -0.001 0.000 0.333 65 Y C -0.055 175.613 175.900 -0.386 0.000 0.968 65 Y CA -0.939 57.011 58.100 -0.250 0.000 1.123 65 Y CB 2.164 40.481 38.460 -0.239 0.000 1.165 65 Y HN 0.855 nan 8.280 nan 0.000 0.452 66 A N 4.286 126.972 122.820 -0.223 0.000 2.304 66 A HA 0.820 5.140 4.320 -0.001 0.000 0.323 66 A C -1.279 176.148 177.584 -0.261 0.000 1.195 66 A CA -0.586 51.334 52.037 -0.196 0.000 0.826 66 A CB 0.367 19.376 19.000 0.016 0.000 1.184 66 A HN 0.702 nan 8.150 nan 0.000 0.496 67 F N 1.311 121.415 119.950 0.256 0.000 2.425 67 F HA 0.579 5.106 4.527 -0.001 0.000 0.331 67 F C 1.229 177.115 175.800 0.143 0.000 1.085 67 F CA -0.519 57.602 58.000 0.201 0.000 1.028 67 F CB 1.888 41.030 39.000 0.237 0.000 1.177 67 F HN 0.686 nan 8.300 nan 0.000 0.487 68 G N 1.677 110.637 108.800 0.267 0.000 2.507 68 G HA2 0.564 4.523 3.960 -0.001 0.000 0.271 68 G HA3 0.564 4.523 3.960 -0.001 0.000 0.271 68 G C -1.369 173.569 174.900 0.063 0.000 1.189 68 G CA -0.422 44.764 45.100 0.144 0.000 0.859 68 G HN 0.722 nan 8.290 nan 0.000 0.542 69 I N -0.206 120.377 120.570 0.020 0.000 2.841 69 I HA 0.604 4.773 4.170 -0.001 0.000 0.298 69 I C 0.056 176.169 176.117 -0.007 0.000 1.304 69 I CA -1.069 60.215 61.300 -0.028 0.000 1.019 69 I CB 1.975 39.927 38.000 -0.080 0.000 1.282 69 I HN 0.752 nan 8.210 nan 0.000 0.432 70 A N 4.357 127.172 122.820 -0.007 0.000 2.407 70 A HA 0.586 4.906 4.320 -0.001 0.000 0.248 70 A C 1.208 178.809 177.584 0.028 0.000 1.082 70 A CA 0.453 52.489 52.037 -0.001 0.000 0.785 70 A CB 0.865 19.863 19.000 -0.002 0.000 1.020 70 A HN 1.137 nan 8.150 nan 0.000 0.489 71 A N 1.999 124.823 122.820 0.007 0.000 1.917 71 A HA 0.031 4.350 4.320 -0.001 0.000 0.219 71 A C 2.278 179.904 177.584 0.070 0.000 1.182 71 A CA 2.525 54.575 52.037 0.022 0.000 0.633 71 A CB -1.035 17.956 19.000 -0.016 0.000 0.819 71 A HN 1.803 nan 8.150 nan 0.000 0.448 72 A N -1.038 121.807 122.820 0.042 0.000 2.121 72 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 72 A C 1.455 179.070 177.584 0.051 0.000 1.154 72 A CA 1.613 53.675 52.037 0.042 0.000 0.679 72 A CB -0.271 18.741 19.000 0.020 0.000 0.795 72 A HN 0.483 nan 8.150 nan 0.000 0.458 73 D N -2.094 118.343 120.400 0.061 0.000 2.389 73 D HA 0.079 4.718 4.640 -0.001 0.000 0.206 73 D C 1.252 177.594 176.300 0.070 0.000 1.055 73 D CA -0.039 53.989 54.000 0.048 0.000 0.856 73 D CB -0.144 40.667 40.800 0.018 0.000 0.957 73 D HN 0.434 nan 8.370 nan 0.000 0.509 74 F N 2.718 122.665 119.950 -0.006 0.000 2.069 74 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 74 F C 2.231 178.045 175.800 0.024 0.000 1.113 74 F CA 1.943 59.950 58.000 0.011 0.000 1.214 74 F CB -0.144 38.858 39.000 0.003 0.000 0.978 74 F HN -0.047 nan 8.300 nan 0.000 0.474 75 A N 1.399 124.236 122.820 0.027 0.000 1.902 75 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 75 A C 2.333 179.805 177.584 -0.187 0.000 1.181 75 A CA 1.894 53.885 52.037 -0.078 0.000 0.623 75 A CB -0.919 18.118 19.000 0.062 0.000 0.818 75 A HN 0.612 nan 8.150 nan 0.000 0.443 76 R N -1.851 118.582 120.500 -0.111 0.000 2.115 76 R HA -0.069 4.270 4.340 -0.001 0.000 0.230 76 R C 1.998 178.183 176.300 -0.193 0.000 1.111 76 R CA 1.578 57.604 56.100 -0.124 0.000 0.976 76 R CB -0.751 29.511 30.300 -0.063 0.000 0.870 76 R HN 0.426 nan 8.270 nan 0.000 0.445 77 F N 2.288 122.019 119.950 -0.365 0.000 2.084 77 F HA -0.024 4.503 4.527 -0.001 0.000 0.296 77 F C 2.522 177.904 175.800 -0.697 0.000 1.111 77 F CA 1.652 59.381 58.000 -0.452 0.000 1.224 77 F CB -0.417 38.342 39.000 -0.401 0.000 0.991 77 F HN 0.124 nan 8.300 nan 0.000 0.471 78 A N 0.594 122.899 122.820 -0.858 0.000 1.883 78 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 78 A C 2.407 179.483 177.584 -0.846 0.000 1.186 78 A CA 2.081 53.305 52.037 -1.356 0.000 0.624 78 A CB -1.663 16.663 19.000 -1.124 0.000 0.822 78 A HN 0.550 nan 8.150 nan 0.000 0.444 79 A N -0.884 121.638 122.820 -0.496 0.000 1.902 79 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 79 A C 2.230 179.631 177.584 -0.306 0.000 1.181 79 A CA 1.880 53.738 52.037 -0.298 0.000 0.623 79 A CB -0.615 18.271 19.000 -0.190 0.000 0.818 79 A HN 0.698 nan 8.150 nan 0.000 0.443 80 Q N -0.889 118.679 119.800 -0.387 0.000 2.050 80 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 80 Q C 1.853 177.637 176.000 -0.360 0.000 0.980 80 Q CA 1.684 57.282 55.803 -0.342 0.000 0.840 80 Q CB -0.196 28.315 28.738 -0.379 0.000 0.898 80 Q HN 0.480 nan 8.270 nan 0.000 0.424 81 L N 0.567 121.436 121.223 -0.589 0.000 2.156 81 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 81 L C 2.462 179.265 176.870 -0.111 0.000 1.095 81 L CA 1.450 56.037 54.840 -0.420 0.000 0.770 81 L CB -0.374 41.295 42.059 -0.650 0.000 0.914 81 L HN 0.133 nan 8.230 nan 0.000 0.439 82 R N -0.809 119.615 120.500 -0.125 0.000 2.081 82 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 82 R C 2.292 178.597 176.300 0.009 0.000 1.131 82 R CA 1.339 57.453 56.100 0.022 0.000 0.960 82 R CB -0.602 29.705 30.300 0.011 0.000 0.856 82 R HN 0.370 nan 8.270 nan 0.000 0.436 83 A N 0.316 123.113 122.820 -0.037 0.000 1.972 83 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 83 A C 1.866 179.464 177.584 0.023 0.000 1.169 83 A CA 1.271 53.298 52.037 -0.017 0.000 0.635 83 A CB -0.650 18.325 19.000 -0.042 0.000 0.810 83 A HN 0.386 nan 8.150 nan 0.000 0.446 84 H N -0.866 118.162 119.070 -0.070 0.000 2.551 84 H HA 0.145 4.700 4.556 -0.001 0.000 0.266 84 H C 1.404 176.735 175.328 0.004 0.000 0.977 84 H CA 1.051 57.073 56.048 -0.043 0.000 1.163 84 H CB -0.092 29.625 29.762 -0.074 0.000 1.381 84 H HN 0.572 nan 8.280 nan 0.000 0.581 85 G N 1.049 109.892 108.800 0.071 0.000 2.132 85 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.234 85 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.234 85 G C 0.221 175.204 174.900 0.138 0.000 0.989 85 G CA 0.363 45.498 45.100 0.059 0.000 0.676 85 G HN 0.251 nan 8.290 nan 0.000 0.522 86 V N 0.704 120.747 119.914 0.215 0.000 2.740 86 V HA 0.286 4.406 4.120 -0.001 0.000 0.303 86 V C 1.310 177.546 176.094 0.237 0.000 1.054 86 V CA 0.178 62.648 62.300 0.284 0.000 1.106 86 V CB 1.254 33.278 31.823 0.334 0.000 0.957 86 V HN 0.522 nan 8.190 nan 0.000 0.486 87 R N 3.051 123.688 120.500 0.227 0.000 2.357 87 R HA 0.344 4.683 4.340 -0.001 0.000 0.296 87 R C -0.154 176.269 176.300 0.204 0.000 1.052 87 R CA -0.427 55.779 56.100 0.178 0.000 0.988 87 R CB 0.765 31.148 30.300 0.138 0.000 1.025 87 R HN 0.797 nan 8.270 nan 0.000 0.469 88 E N 3.505 123.784 120.200 0.131 0.000 2.248 88 E HA 0.111 4.460 4.350 -0.001 0.000 0.272 88 E C -0.005 176.684 176.600 0.148 0.000 1.008 88 E CA -0.401 56.037 56.400 0.063 0.000 0.856 88 E CB 0.950 30.616 29.700 -0.056 0.000 1.120 88 E HN 0.728 nan 8.360 nan 0.000 0.397 89 W N 2.297 123.585 121.300 -0.020 0.000 2.714 89 W HA 0.405 5.064 4.660 -0.002 0.000 0.353 89 W C -0.332 176.132 176.519 -0.091 0.000 0.999 89 W CA -0.365 56.951 57.345 -0.048 0.000 1.629 89 W CB 0.624 30.045 29.460 -0.065 0.000 1.106 89 W HN 0.310 nan 8.180 nan 0.000 0.545 90 K N 1.816 121.876 120.400 -0.566 0.000 2.572 90 K HA 0.139 4.458 4.320 -0.001 0.000 0.263 90 K C -1.483 174.876 176.600 -0.403 0.000 0.932 90 K CA -0.366 55.519 56.287 -0.671 0.000 0.838 90 K CB 2.331 33.933 32.500 -1.496 0.000 1.366 90 K HN -0.062 nan 8.250 nan 0.000 0.425 91 Q N 3.017 122.677 119.800 -0.235 0.000 2.256 91 Q HA 0.195 4.534 4.340 -0.001 0.000 0.254 91 Q C -0.679 175.295 176.000 -0.045 0.000 0.916 91 Q CA -0.619 55.148 55.803 -0.061 0.000 0.932 91 Q CB 0.985 29.709 28.738 -0.023 0.000 1.207 91 Q HN 0.561 nan 8.270 nan 0.000 0.426 92 N N 2.631 121.413 118.700 0.137 0.000 2.412 92 N HA -0.053 4.687 4.740 -0.001 0.000 0.254 92 N C -0.003 175.561 175.510 0.090 0.000 1.232 92 N CA 0.738 53.915 53.050 0.212 0.000 0.880 92 N CB 0.548 39.201 38.487 0.277 0.000 1.076 92 N HN 0.660 nan 8.380 nan 0.000 0.458 93 R N 0.481 121.021 120.500 0.067 0.000 2.576 93 R HA 0.112 4.451 4.340 -0.001 0.000 0.237 93 R C 0.160 176.504 176.300 0.074 0.000 0.917 93 R CA -0.096 56.027 56.100 0.039 0.000 1.002 93 R CB 0.013 30.300 30.300 -0.021 0.000 1.428 93 R HN 0.663 nan 8.270 nan 0.000 0.603 94 S N 1.076 116.844 115.700 0.113 0.000 2.693 94 S HA 0.161 4.630 4.470 -0.001 0.000 0.276 94 S C 0.263 174.964 174.600 0.169 0.000 1.192 94 S CA -0.783 57.509 58.200 0.153 0.000 0.994 94 S CB 1.786 65.090 63.200 0.173 0.000 1.012 94 S HN 0.094 nan 8.310 nan 0.000 0.550 95 E N 0.588 120.899 120.200 0.185 0.000 2.481 95 E HA 0.303 4.653 4.350 -0.001 0.000 0.263 95 E C 0.569 177.303 176.600 0.222 0.000 0.992 95 E CA 1.263 57.759 56.400 0.160 0.000 0.938 95 E CB -0.218 29.569 29.700 0.146 0.000 0.933 95 E HN 1.384 nan 8.360 nan 0.000 0.453 96 G N 4.314 113.185 108.800 0.117 0.000 2.862 96 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.686 96 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.686 96 G C -0.614 174.272 174.900 -0.024 0.000 1.134 96 G CA -0.182 44.933 45.100 0.025 0.000 0.791 96 G HN 0.667 nan 8.290 nan 0.000 0.592 97 D N 0.504 120.732 120.400 -0.287 0.000 2.525 97 D HA 0.420 5.059 4.640 -0.001 0.000 0.235 97 D C 0.556 176.637 176.300 -0.364 0.000 1.137 97 D CA 1.202 54.849 54.000 -0.588 0.000 0.868 97 D CB 0.959 40.880 40.800 -1.466 0.000 1.180 97 D HN 0.515 nan 8.370 nan 0.000 0.465 98 S N 1.066 116.714 115.700 -0.086 0.000 2.536 98 S HA 0.456 4.925 4.470 -0.001 0.000 0.271 98 S C -1.136 173.717 174.600 0.422 0.000 1.134 98 S CA -0.756 57.544 58.200 0.167 0.000 0.897 98 S CB 1.447 64.565 63.200 -0.138 0.000 1.094 98 S HN 0.347 nan 8.310 nan 0.000 0.473 99 F N 3.136 123.251 119.950 0.275 0.000 2.477 99 F HA 0.626 5.152 4.527 -0.001 0.000 0.335 99 F C -1.834 174.079 175.800 0.189 0.000 1.130 99 F CA -0.750 57.421 58.000 0.284 0.000 0.948 99 F CB 0.705 39.872 39.000 0.279 0.000 1.154 99 F HN 0.573 nan 8.300 nan 0.000 0.439 100 Y N 7.901 128.021 120.300 -0.300 0.000 2.356 100 Y HA 0.483 5.033 4.550 -0.001 0.000 0.334 100 Y C -0.672 175.017 175.900 -0.352 0.000 0.958 100 Y CA -0.849 56.977 58.100 -0.456 0.000 1.196 100 Y CB 0.867 38.636 38.460 -1.151 0.000 1.137 100 Y HN 0.514 nan 8.280 nan 0.000 0.485 101 F N 0.944 120.961 119.950 0.113 0.000 2.613 101 F HA 0.847 5.373 4.527 -0.001 0.000 0.314 101 F C -1.854 174.229 175.800 0.472 0.000 1.075 101 F CA -1.655 56.471 58.000 0.211 0.000 0.945 101 F CB 1.223 40.271 39.000 0.080 0.000 1.310 101 F HN 0.079 nan 8.300 nan 0.000 0.467 102 L N 2.351 123.821 121.223 0.412 0.000 2.322 102 L HA 0.364 4.703 4.340 -0.001 0.000 0.279 102 L C -0.245 176.698 176.870 0.122 0.000 1.036 102 L CA -0.970 53.963 54.840 0.155 0.000 0.807 102 L CB 1.310 43.419 42.059 0.083 0.000 1.226 102 L HN 0.796 nan 8.230 nan 0.000 0.433 103 D N 2.650 122.999 120.400 -0.085 0.000 2.433 103 D HA 0.182 4.822 4.640 -0.001 0.000 0.255 103 D C -2.096 173.929 176.300 -0.458 0.000 1.226 103 D CA -1.881 51.777 54.000 -0.570 0.000 1.015 103 D CB 0.578 41.218 40.800 -0.266 0.000 1.091 103 D HN 0.138 nan 8.370 nan 0.000 0.527 104 P HA -0.045 nan 4.420 nan 0.000 0.221 104 P C 0.438 177.659 177.300 -0.132 0.000 1.145 104 P CA 1.111 64.058 63.100 -0.256 0.000 0.795 104 P CB 0.181 31.767 31.700 -0.191 0.000 0.775 105 D N -2.215 118.127 120.400 -0.097 0.000 2.354 105 D HA 0.086 4.725 4.640 -0.001 0.000 0.209 105 D C 1.378 177.531 176.300 -0.245 0.000 1.015 105 D CA 0.972 54.895 54.000 -0.127 0.000 0.867 105 D CB 0.229 41.011 40.800 -0.030 0.000 0.933 105 D HN 0.156 nan 8.370 nan 0.000 0.520 106 G N 1.496 110.174 108.800 -0.203 0.000 2.159 106 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.227 106 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.227 106 G C 0.201 174.956 174.900 -0.242 0.000 0.986 106 G CA -0.446 44.523 45.100 -0.219 0.000 0.651 106 G HN 0.347 nan 8.290 nan 0.000 0.523 107 H N 0.620 119.666 119.070 -0.039 0.000 3.001 107 H HA 0.226 4.781 4.556 -0.001 0.000 0.334 107 H C 1.053 176.279 175.328 -0.171 0.000 1.034 107 H CA 0.387 56.428 56.048 -0.012 0.000 1.420 107 H CB 0.499 30.390 29.762 0.215 0.000 1.405 107 H HN 0.321 nan 8.280 nan 0.000 0.593 108 R N 3.205 123.542 120.500 -0.271 0.000 2.221 108 R HA 0.375 4.714 4.340 -0.001 0.000 0.327 108 R C -0.090 176.072 176.300 -0.230 0.000 1.033 108 R CA -0.348 55.387 56.100 -0.608 0.000 0.887 108 R CB 0.747 30.228 30.300 -1.365 0.000 1.057 108 R HN 0.365 nan 8.270 nan 0.000 0.455 109 L N 1.291 122.479 121.223 -0.059 0.000 2.286 109 L HA 0.601 4.941 4.340 -0.001 0.000 0.265 109 L C -0.193 176.645 176.870 -0.053 0.000 1.012 109 L CA -0.852 53.894 54.840 -0.157 0.000 0.818 109 L CB 1.972 43.726 42.059 -0.509 0.000 1.337 109 L HN 0.591 nan 8.230 nan 0.000 0.438 110 E N 0.426 120.607 120.200 -0.031 0.000 2.343 110 E HA 0.653 5.002 4.350 -0.001 0.000 0.278 110 E C -1.895 174.919 176.600 0.358 0.000 0.910 110 E CA -0.743 55.708 56.400 0.085 0.000 0.757 110 E CB 2.443 32.094 29.700 -0.082 0.000 1.218 110 E HN 0.673 nan 8.360 nan 0.000 0.435 111 A N 3.247 126.395 122.820 0.546 0.000 2.287 111 A HA 0.555 4.874 4.320 -0.001 0.000 0.317 111 A C -1.417 176.404 177.584 0.395 0.000 1.220 111 A CA -0.445 51.860 52.037 0.447 0.000 0.835 111 A CB 0.714 19.887 19.000 0.289 0.000 1.180 111 A HN 0.640 nan 8.150 nan 0.000 0.500 112 H N 1.270 120.441 119.070 0.168 0.000 2.679 112 H HA 0.596 5.152 4.556 -0.001 0.000 0.360 112 H C -1.476 173.889 175.328 0.062 0.000 1.105 112 H CA -0.557 55.543 56.048 0.086 0.000 1.196 112 H CB 1.769 31.561 29.762 0.049 0.000 1.636 112 H HN 0.372 nan 8.280 nan 0.000 0.531 113 V N 5.394 124.965 119.914 -0.571 0.000 2.383 113 V HA 0.706 4.825 4.120 -0.001 0.000 0.275 113 V C 0.747 176.361 176.094 -0.799 0.000 1.036 113 V CA 0.648 62.646 62.300 -0.502 0.000 0.889 113 V CB 0.440 32.055 31.823 -0.348 0.000 0.985 113 V HN 1.151 nan 8.190 nan 0.000 0.459 114 G N 4.672 113.207 108.800 -0.442 0.000 2.343 114 G HA2 0.314 4.273 3.960 -0.001 0.000 0.465 114 G HA3 0.314 4.273 3.960 -0.001 0.000 0.465 114 G C -1.547 173.349 174.900 -0.007 0.000 1.282 114 G CA -0.129 44.841 45.100 -0.216 0.000 0.996 114 G HN 1.007 nan 8.290 nan 0.000 0.521 115 D N -2.117 118.342 120.400 0.099 0.000 2.759 115 D HA 0.586 5.225 4.640 -0.001 0.000 0.321 115 D C 1.116 177.496 176.300 0.134 0.000 1.267 115 D CA -0.228 53.849 54.000 0.127 0.000 0.933 115 D CB 0.484 41.327 40.800 0.072 0.000 1.431 115 D HN 1.122 nan 8.370 nan 0.000 0.504 116 L N 0.057 121.344 121.223 0.106 0.000 2.083 116 L HA 0.027 4.367 4.340 -0.001 0.000 0.209 116 L C 1.951 178.871 176.870 0.084 0.000 1.083 116 L CA 1.733 56.631 54.840 0.098 0.000 0.752 116 L CB -0.539 41.567 42.059 0.079 0.000 0.899 116 L HN 0.334 nan 8.230 nan 0.000 0.433 117 R N -0.116 120.422 120.500 0.064 0.000 2.075 117 R HA -0.060 4.279 4.340 -0.001 0.000 0.232 117 R C 2.487 178.811 176.300 0.040 0.000 1.126 117 R CA 1.427 57.554 56.100 0.045 0.000 0.963 117 R CB -1.445 28.872 30.300 0.029 0.000 0.858 117 R HN 0.701 nan 8.270 nan 0.000 0.435 118 S N 0.853 116.582 115.700 0.048 0.000 2.383 118 S HA -0.154 4.316 4.470 -0.001 0.000 0.227 118 S C 2.121 176.757 174.600 0.061 0.000 1.026 118 S CA 1.063 59.288 58.200 0.041 0.000 0.981 118 S CB -0.149 63.071 63.200 0.033 0.000 0.818 118 S HN 0.110 nan 8.310 nan 0.000 0.472 119 R N 1.633 122.192 120.500 0.098 0.000 2.073 119 R HA 0.168 4.507 4.340 -0.001 0.000 0.234 119 R C 2.241 178.589 176.300 0.080 0.000 1.134 119 R CA 1.675 57.842 56.100 0.112 0.000 0.952 119 R CB -1.263 29.124 30.300 0.144 0.000 0.850 119 R HN 0.537 nan 8.270 nan 0.000 0.433 120 L N -0.041 121.233 121.223 0.085 0.000 2.046 120 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 120 L C 2.523 179.386 176.870 -0.012 0.000 1.077 120 L CA 1.437 56.339 54.840 0.103 0.000 0.747 120 L CB -0.675 41.451 42.059 0.111 0.000 0.896 120 L HN 0.348 nan 8.230 nan 0.000 0.432 121 A N 0.015 122.816 122.820 -0.031 0.000 1.902 121 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 121 A C 2.527 180.071 177.584 -0.067 0.000 1.181 121 A CA 1.800 53.792 52.037 -0.075 0.000 0.623 121 A CB -0.726 18.247 19.000 -0.046 0.000 0.818 121 A HN 0.403 nan 8.150 nan 0.000 0.443 122 A N -1.156 121.652 122.820 -0.020 0.000 1.930 122 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 122 A C 2.262 179.833 177.584 -0.022 0.000 1.175 122 A CA 1.632 53.665 52.037 -0.007 0.000 0.627 122 A CB -1.197 17.821 19.000 0.030 0.000 0.815 122 A HN 0.601 nan 8.150 nan 0.000 0.443 123 C N -0.994 118.289 119.300 -0.028 0.000 2.435 123 C HA -0.015 4.445 4.460 -0.001 0.000 0.279 123 C C 2.784 177.809 174.990 0.059 0.000 1.321 123 C CA 0.815 59.807 59.018 -0.044 0.000 1.752 123 C CB -1.322 26.374 27.740 -0.073 0.000 1.959 123 C HN 0.579 nan 8.230 nan 0.000 0.500 124 R N 0.325 120.731 120.500 -0.157 0.000 2.115 124 R HA -0.109 4.230 4.340 -0.001 0.000 0.230 124 R C 2.208 178.429 176.300 -0.132 0.000 1.111 124 R CA 0.956 56.843 56.100 -0.356 0.000 0.976 124 R CB -0.166 29.792 30.300 -0.570 0.000 0.870 124 R HN 0.582 nan 8.270 nan 0.000 0.445 125 Q N -0.735 119.016 119.800 -0.082 0.000 2.331 125 Q HA 0.100 4.439 4.340 -0.001 0.000 0.203 125 Q C 0.190 176.188 176.000 -0.004 0.000 0.944 125 Q CA 0.704 56.483 55.803 -0.039 0.000 0.892 125 Q CB 0.915 29.634 28.738 -0.032 0.000 0.983 125 Q HN 0.195 nan 8.270 nan 0.000 0.482 126 A N 2.115 124.939 122.820 0.008 0.000 3.156 126 A HA 0.380 4.700 4.320 -0.001 0.000 0.311 126 A C -2.577 175.029 177.584 0.036 0.000 1.129 126 A CA -1.057 51.001 52.037 0.035 0.000 0.809 126 A CB 0.595 19.622 19.000 0.045 0.000 1.257 126 A HN -0.100 nan 8.150 nan 0.000 0.491 127 P HA 0.239 nan 4.420 nan 0.000 0.279 127 P C -0.321 177.041 177.300 0.103 0.000 1.239 127 P CA 0.056 63.170 63.100 0.024 0.000 0.789 127 P CB 0.532 32.299 31.700 0.111 0.000 0.933 128 Y N 0.368 120.690 120.300 0.037 0.000 2.459 128 Y HA 0.130 4.679 4.550 -0.002 0.000 0.349 128 Y C 1.663 177.556 175.900 -0.012 0.000 1.266 128 Y CA -1.391 56.710 58.100 0.001 0.000 1.483 128 Y CB 0.234 38.681 38.460 -0.021 0.000 1.362 128 Y HN 0.405 nan 8.280 nan 0.000 0.628 129 A N 1.204 124.113 122.820 0.149 0.000 2.548 129 A HA 0.330 4.650 4.320 -0.001 0.000 0.247 129 A C 1.236 178.848 177.584 0.046 0.000 1.067 129 A CA 0.463 52.541 52.037 0.068 0.000 0.757 129 A CB -1.137 17.882 19.000 0.032 0.000 0.996 129 A HN 1.348 nan 8.150 nan 0.000 0.504 130 G N 1.627 110.442 108.800 0.025 0.000 2.179 130 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.257 130 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.257 130 G C 0.271 175.153 174.900 -0.030 0.000 1.010 130 G CA 0.641 45.742 45.100 0.002 0.000 0.736 130 G HN 1.076 nan 8.290 nan 0.000 0.513 131 M N 0.592 120.163 119.600 -0.048 0.000 2.228 131 M HA 0.514 4.993 4.480 -0.001 0.000 0.351 131 M C 0.351 176.499 176.300 -0.253 0.000 1.233 131 M CA 0.061 55.245 55.300 -0.193 0.000 1.129 131 M CB 0.324 32.762 32.600 -0.269 0.000 1.604 131 M HN 0.167 nan 8.290 nan 0.000 0.457 132 R N 4.474 124.744 120.500 -0.384 0.000 2.686 132 R HA 0.533 4.873 4.340 -0.001 0.000 0.283 132 R C -1.775 174.263 176.300 -0.438 0.000 0.978 132 R CA -0.494 55.449 56.100 -0.261 0.000 0.897 132 R CB 1.282 31.520 30.300 -0.102 0.000 1.192 132 R HN 0.618 nan 8.270 nan 0.000 0.457 133 F N 0.436 120.379 119.950 -0.011 0.000 2.538 133 F HA 0.843 5.370 4.527 -0.001 0.000 0.325 133 F C 0.446 176.243 175.800 -0.005 0.000 1.066 133 F CA -0.448 57.544 58.000 -0.012 0.000 0.946 133 F CB 2.192 41.179 39.000 -0.021 0.000 1.199 133 F HN 0.732 nan 8.300 nan 0.000 0.473 134 A N 0.000 122.924 122.820 0.174 0.000 2.254 134 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 134 A CA 0.000 52.098 52.037 0.101 0.000 0.836 134 A CB 0.000 19.038 19.000 0.063 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486