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 3aaa_1_C DATA FIRST_RESID 2 DATA SEQUENCE CDKEFMWALK NGDLDEVKDY VAKGEDVNRT LEGGRKPLHY AADCGQLEIL DATA SEQUENCE EFLLLKGADI NAPDKHHITP LLSAVYEGHV SCVKLLLSKG ADKTVKGPDG DATA SEQUENCE LTAFEATDNQ AIKALLQ 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.080 174.990 0.149 0.000 1.270 2 C CA 0.000 59.072 59.018 0.089 0.000 1.963 2 C CB 0.000 27.785 27.740 0.074 0.000 2.134 3 D N 1.865 122.356 120.400 0.151 0.000 2.158 3 D HA -0.152 4.488 4.640 0.000 0.000 0.197 3 D C 2.020 178.396 176.300 0.128 0.000 0.995 3 D CA 1.886 56.004 54.000 0.195 0.000 0.846 3 D CB -0.191 40.701 40.800 0.154 0.000 0.941 3 D HN 0.834 nan 8.370 nan 0.000 0.456 4 K N 0.774 121.220 120.400 0.077 0.000 2.148 4 K HA -0.115 4.205 4.320 0.000 0.000 0.204 4 K C 1.723 178.365 176.600 0.071 0.000 1.050 4 K CA 1.156 57.465 56.287 0.037 0.000 0.942 4 K CB -0.165 32.343 32.500 0.014 0.000 0.724 4 K HN 0.102 nan 8.250 nan 0.000 0.446 5 E N 0.158 120.421 120.200 0.104 0.000 2.072 5 E HA -0.129 4.221 4.350 0.000 0.000 0.190 5 E C 1.831 178.576 176.600 0.242 0.000 0.982 5 E CA 0.904 57.394 56.400 0.151 0.000 0.803 5 E CB -0.199 29.571 29.700 0.118 0.000 0.755 5 E HN 0.269 nan 8.360 nan 0.000 0.453 6 F N 1.513 121.481 119.950 0.030 0.000 2.134 6 F HA -0.150 4.377 4.527 0.000 0.000 0.299 6 F C 2.222 177.967 175.800 -0.092 0.000 1.097 6 F CA 1.388 59.368 58.000 -0.034 0.000 1.264 6 F CB -0.348 38.597 39.000 -0.092 0.000 1.001 6 F HN -0.053 nan 8.300 nan 0.000 0.479 7 M N -0.671 118.803 119.600 -0.210 0.000 2.108 7 M HA -0.281 4.199 4.480 0.000 0.000 0.261 7 M C 2.434 178.569 176.300 -0.274 0.000 1.066 7 M CA 2.256 57.252 55.300 -0.505 0.000 1.107 7 M CB -0.839 31.443 32.600 -0.530 0.000 1.356 7 M HN 0.536 nan 8.290 nan 0.000 0.406 8 W N 1.020 122.187 121.300 -0.222 0.000 2.381 8 W HA -0.185 4.475 4.660 0.000 0.000 0.301 8 W C 2.041 178.493 176.519 -0.113 0.000 1.205 8 W CA 1.817 59.079 57.345 -0.138 0.000 1.285 8 W CB -0.484 28.931 29.460 -0.074 0.000 1.133 8 W HN 0.395 nan 8.180 nan 0.000 0.521 9 A N 1.154 123.986 122.820 0.019 0.000 1.908 9 A HA -0.215 4.105 4.320 0.000 0.000 0.218 9 A C 2.206 179.683 177.584 -0.178 0.000 1.181 9 A CA 1.942 53.947 52.037 -0.052 0.000 0.627 9 A CB -1.173 17.897 19.000 0.117 0.000 0.818 9 A HN 0.373 nan 8.150 nan 0.000 0.445 10 L N -0.874 120.189 121.223 -0.266 0.000 2.017 10 L HA -0.201 4.139 4.340 0.000 0.000 0.208 10 L C 2.615 179.355 176.870 -0.216 0.000 1.073 10 L CA 1.855 56.530 54.840 -0.275 0.000 0.745 10 L CB -0.399 41.413 42.059 -0.412 0.000 0.894 10 L HN 0.330 nan 8.230 nan 0.000 0.432 11 K N -0.270 119.976 120.400 -0.256 0.000 2.097 11 K HA -0.102 4.218 4.320 0.000 0.000 0.206 11 K C 1.498 177.919 176.600 -0.299 0.000 1.049 11 K CA 1.066 57.215 56.287 -0.230 0.000 0.933 11 K CB -0.121 32.232 32.500 -0.245 0.000 0.717 11 K HN 0.297 nan 8.250 nan 0.000 0.442 12 N N -0.155 118.295 118.700 -0.417 0.000 2.336 12 N HA 0.003 4.743 4.740 0.000 0.000 0.189 12 N C 0.519 175.882 175.510 -0.245 0.000 1.113 12 N CA 0.837 53.644 53.050 -0.405 0.000 0.858 12 N CB 1.184 39.286 38.487 -0.640 0.000 0.970 12 N HN 0.345 nan 8.380 nan 0.000 0.471 13 G N 1.750 110.434 108.800 -0.195 0.000 2.160 13 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 13 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 13 G C -0.298 174.539 174.900 -0.105 0.000 1.022 13 G CA 0.035 45.055 45.100 -0.132 0.000 0.741 13 G HN 0.330 nan 8.290 nan 0.000 0.508 14 D N 0.375 120.715 120.400 -0.100 0.000 2.483 14 D HA 0.313 4.953 4.640 0.000 0.000 0.220 14 D C 1.700 177.970 176.300 -0.049 0.000 1.173 14 D CA -0.655 53.310 54.000 -0.059 0.000 0.964 14 D CB 0.287 41.072 40.800 -0.025 0.000 1.046 14 D HN 0.092 nan 8.370 nan 0.000 0.517 15 L N 3.426 124.601 121.223 -0.081 0.000 2.079 15 L HA -0.160 4.180 4.340 0.000 0.000 0.210 15 L C 1.431 178.210 176.870 -0.153 0.000 1.081 15 L CA 1.777 56.532 54.840 -0.142 0.000 0.752 15 L CB -0.211 41.740 42.059 -0.180 0.000 0.896 15 L HN 0.292 nan 8.230 nan 0.000 0.433 16 D N -0.676 119.671 120.400 -0.088 0.000 2.144 16 D HA -0.157 4.483 4.640 0.000 0.000 0.199 16 D C 2.040 178.337 176.300 -0.006 0.000 0.984 16 D CA 0.991 54.956 54.000 -0.058 0.000 0.834 16 D CB 0.057 40.839 40.800 -0.029 0.000 0.955 16 D HN 0.419 nan 8.370 nan 0.000 0.465 17 E N 0.506 120.727 120.200 0.035 0.000 2.106 17 E HA -0.082 4.268 4.350 0.000 0.000 0.192 17 E C 2.463 179.164 176.600 0.168 0.000 0.984 17 E CA 0.322 56.785 56.400 0.105 0.000 0.806 17 E CB -0.172 29.613 29.700 0.141 0.000 0.750 17 E HN 0.178 nan 8.360 nan 0.000 0.458 18 V N 1.575 121.583 119.914 0.157 0.000 2.358 18 V HA -0.232 3.888 4.120 0.000 0.000 0.246 18 V C 2.288 178.535 176.094 0.255 0.000 1.047 18 V CA 1.627 64.099 62.300 0.286 0.000 1.035 18 V CB -0.435 31.521 31.823 0.223 0.000 0.658 18 V HN 0.181 nan 8.190 nan 0.000 0.452 19 K N 0.081 120.479 120.400 -0.002 0.000 2.044 19 K HA -0.241 4.079 4.320 0.000 0.000 0.210 19 K C 1.944 178.619 176.600 0.125 0.000 1.049 19 K CA 2.084 58.379 56.287 0.013 0.000 0.927 19 K CB -0.361 32.048 32.500 -0.151 0.000 0.713 19 K HN 0.422 nan 8.250 nan 0.000 0.443 20 D N -0.320 120.133 120.400 0.089 0.000 2.123 20 D HA -0.183 4.457 4.640 0.000 0.000 0.196 20 D C 1.641 177.986 176.300 0.075 0.000 0.992 20 D CA 0.969 55.012 54.000 0.072 0.000 0.833 20 D CB -0.272 40.564 40.800 0.060 0.000 0.954 20 D HN 0.204 nan 8.370 nan 0.000 0.455 21 Y N 1.283 121.561 120.300 -0.037 0.000 2.070 21 Y HA -0.279 4.271 4.550 0.000 0.000 0.280 21 Y C 2.255 178.114 175.900 -0.068 0.000 1.148 21 Y CA 1.442 59.447 58.100 -0.159 0.000 1.125 21 Y CB -0.499 37.727 38.460 -0.389 0.000 0.975 21 Y HN -0.175 nan 8.280 nan 0.000 0.492 22 V N 0.592 120.631 119.914 0.209 0.000 2.255 22 V HA -0.390 3.730 4.120 0.000 0.000 0.247 22 V C 2.691 178.798 176.094 0.021 0.000 1.051 22 V CA 2.076 64.458 62.300 0.136 0.000 1.018 22 V CB -1.724 30.274 31.823 0.291 0.000 0.641 22 V HN 0.603 nan 8.190 nan 0.000 0.445 23 A N -0.500 122.352 122.820 0.053 0.000 1.978 23 A HA -0.260 4.060 4.320 0.000 0.000 0.220 23 A C 2.158 179.718 177.584 -0.039 0.000 1.170 23 A CA 1.941 53.988 52.037 0.017 0.000 0.636 23 A CB -0.486 18.534 19.000 0.032 0.000 0.810 23 A HN 0.591 nan 8.150 nan 0.000 0.448 24 K N -1.238 119.108 120.400 -0.089 0.000 2.525 24 K HA 0.187 4.507 4.320 0.000 0.000 0.192 24 K C 0.912 177.411 176.600 -0.167 0.000 1.029 24 K CA 0.426 56.636 56.287 -0.129 0.000 1.029 24 K CB -0.233 32.169 32.500 -0.164 0.000 0.814 24 K HN 0.692 nan 8.250 nan 0.000 0.503 25 G N 1.962 110.664 108.800 -0.163 0.000 2.182 25 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 25 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 25 G C -0.337 174.431 174.900 -0.221 0.000 1.042 25 G CA -0.075 44.938 45.100 -0.145 0.000 0.775 25 G HN 0.261 nan 8.290 nan 0.000 0.501 26 E N -0.271 119.679 120.200 -0.417 0.000 2.254 26 E HA 0.396 4.746 4.350 0.000 0.000 0.261 26 E C -0.745 175.676 176.600 -0.299 0.000 1.051 26 E CA -0.750 55.309 56.400 -0.569 0.000 0.902 26 E CB 1.090 30.006 29.700 -1.308 0.000 1.168 26 E HN 0.151 nan 8.360 nan 0.000 0.423 27 D N 1.101 121.472 120.400 -0.049 0.000 2.396 27 D HA 0.059 4.699 4.640 0.000 0.000 0.225 27 D C 1.022 177.528 176.300 0.342 0.000 1.121 27 D CA -0.424 53.657 54.000 0.136 0.000 0.853 27 D CB 1.030 41.890 40.800 0.101 0.000 1.043 27 D HN 0.207 nan 8.370 nan 0.000 0.500 28 V N 2.048 122.145 119.914 0.306 0.000 2.982 28 V HA -0.080 4.040 4.120 0.000 0.000 0.265 28 V C 0.929 177.134 176.094 0.184 0.000 1.122 28 V CA 1.135 63.604 62.300 0.283 0.000 1.143 28 V CB -0.462 31.464 31.823 0.173 0.000 0.726 28 V HN 0.414 nan 8.190 nan 0.000 0.507 29 N N 0.584 119.375 118.700 0.152 0.000 2.203 29 N HA 0.172 4.912 4.740 0.000 0.000 0.207 29 N C 0.668 176.254 175.510 0.127 0.000 1.130 29 N CA -0.007 53.110 53.050 0.111 0.000 0.861 29 N CB 0.364 38.893 38.487 0.070 0.000 1.005 29 N HN 0.587 nan 8.380 nan 0.000 0.507 30 R N 1.068 121.673 120.500 0.175 0.000 2.438 30 R HA 0.145 4.485 4.340 0.000 0.000 0.287 30 R C -0.431 175.972 176.300 0.172 0.000 1.077 30 R CA 0.014 56.213 56.100 0.165 0.000 1.034 30 R CB 0.506 30.922 30.300 0.193 0.000 0.993 30 R HN -0.148 nan 8.270 nan 0.000 0.459 31 T N 5.883 120.514 114.554 0.129 0.000 2.853 31 T HA 0.125 4.475 4.350 0.000 0.000 0.298 31 T C 0.529 175.320 174.700 0.151 0.000 0.978 31 T CA -0.122 62.048 62.100 0.118 0.000 1.152 31 T CB 0.189 69.094 68.868 0.062 0.000 0.914 31 T HN 0.376 nan 8.240 nan 0.000 0.539 32 L N 3.160 124.505 121.223 0.203 0.000 2.476 32 L HA 0.188 4.528 4.340 0.000 0.000 0.255 32 L C 2.256 179.220 176.870 0.158 0.000 1.218 32 L CA -0.503 54.469 54.840 0.220 0.000 0.819 32 L CB 0.244 42.468 42.059 0.275 0.000 1.119 32 L HN 0.786 nan 8.230 nan 0.000 0.485 33 E N 0.683 120.961 120.200 0.131 0.000 2.171 33 E HA -0.199 4.151 4.350 0.000 0.000 0.197 33 E C 1.631 178.282 176.600 0.086 0.000 0.997 33 E CA 1.375 57.829 56.400 0.090 0.000 0.810 33 E CB -0.312 29.433 29.700 0.074 0.000 0.738 33 E HN 0.910 nan 8.360 nan 0.000 0.467 34 G N 0.033 108.908 108.800 0.125 0.000 2.559 34 G HA2 0.065 4.025 3.960 0.000 0.000 0.216 34 G HA3 0.065 4.025 3.960 0.000 0.000 0.216 34 G C 1.180 176.157 174.900 0.128 0.000 1.126 34 G CA 0.376 45.567 45.100 0.151 0.000 0.778 34 G HN 0.711 nan 8.290 nan 0.000 0.543 35 G N -1.108 107.742 108.800 0.084 0.000 2.179 35 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 35 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 35 G C 0.349 175.177 174.900 -0.121 0.000 0.990 35 G CA 0.048 45.120 45.100 -0.047 0.000 0.646 35 G HN 0.720 nan 8.290 nan 0.000 0.517 36 R N -0.269 120.191 120.500 -0.066 0.000 2.888 36 R HA 0.670 5.010 4.340 0.000 0.000 0.266 36 R C -0.238 176.032 176.300 -0.050 0.000 1.020 36 R CA -1.024 54.899 56.100 -0.294 0.000 0.963 36 R CB 1.473 31.324 30.300 -0.748 0.000 1.197 36 R HN 0.096 nan 8.270 nan 0.000 0.481 37 K N 0.958 121.441 120.400 0.139 0.000 2.090 37 K HA 0.219 4.539 4.320 0.000 0.000 0.249 37 K C -1.847 174.809 176.600 0.094 0.000 0.995 37 K CA -1.872 54.524 56.287 0.182 0.000 0.914 37 K CB 0.850 33.462 32.500 0.188 0.000 1.057 37 K HN 0.168 nan 8.250 nan 0.000 0.462 38 P HA -0.186 nan 4.420 nan 0.000 0.217 38 P C 1.180 178.466 177.300 -0.023 0.000 1.151 38 P CA 1.329 64.443 63.100 0.024 0.000 0.849 38 P CB 0.145 31.853 31.700 0.013 0.000 0.787 39 L N -2.035 119.137 121.223 -0.085 0.000 2.042 39 L HA -0.253 4.088 4.340 0.000 0.000 0.210 39 L C 2.475 179.211 176.870 -0.224 0.000 1.076 39 L CA 1.780 56.517 54.840 -0.172 0.000 0.749 39 L CB -0.966 40.943 42.059 -0.251 0.000 0.893 39 L HN 0.154 nan 8.230 nan 0.000 0.432 40 H N -1.993 116.976 119.070 -0.168 0.000 2.293 40 H HA -0.197 4.359 4.556 0.000 0.000 0.300 40 H C 2.077 177.252 175.328 -0.255 0.000 1.082 40 H CA 2.142 58.046 56.048 -0.241 0.000 1.308 40 H CB -0.287 29.258 29.762 -0.361 0.000 1.375 40 H HN 0.199 nan 8.280 nan 0.000 0.495 41 Y N 0.537 120.866 120.300 0.048 0.000 2.114 41 Y HA -0.248 4.302 4.550 0.000 0.000 0.282 41 Y C 2.735 178.584 175.900 -0.084 0.000 1.165 41 Y CA 1.016 59.090 58.100 -0.044 0.000 1.148 41 Y CB -0.870 37.514 38.460 -0.128 0.000 0.972 41 Y HN 0.277 nan 8.280 nan 0.000 0.504 42 A N -0.130 122.704 122.820 0.025 0.000 1.898 42 A HA -0.066 4.255 4.320 0.000 0.000 0.216 42 A C 2.449 179.991 177.584 -0.071 0.000 1.181 42 A CA 1.809 53.820 52.037 -0.043 0.000 0.620 42 A CB -1.200 17.772 19.000 -0.046 0.000 0.819 42 A HN 0.403 nan 8.150 nan 0.000 0.442 43 A N -0.174 122.612 122.820 -0.056 0.000 1.929 43 A HA -0.133 4.187 4.320 0.000 0.000 0.216 43 A C 1.781 179.378 177.584 0.021 0.000 1.176 43 A CA 1.921 53.932 52.037 -0.043 0.000 0.628 43 A CB -0.707 18.262 19.000 -0.052 0.000 0.816 43 A HN 0.576 nan 8.150 nan 0.000 0.444 44 D N -0.989 119.438 120.400 0.044 0.000 2.149 44 D HA -0.158 4.482 4.640 0.000 0.000 0.198 44 D C 1.330 177.712 176.300 0.137 0.000 0.990 44 D CA 1.798 55.867 54.000 0.114 0.000 0.839 44 D CB -0.181 40.675 40.800 0.093 0.000 0.948 44 D HN 0.382 nan 8.370 nan 0.000 0.460 45 C N -0.371 118.908 119.300 -0.035 0.000 2.855 45 C HA 0.542 5.002 4.460 0.000 0.000 0.279 45 C C 1.403 176.068 174.990 -0.542 0.000 1.270 45 C CA 0.129 59.053 59.018 -0.157 0.000 1.702 45 C CB -0.608 27.065 27.740 -0.112 0.000 1.949 45 C HN 0.595 nan 8.230 nan 0.000 0.618 46 G N 1.595 109.944 108.800 -0.752 0.000 2.246 46 G HA2 -0.197 3.763 3.960 0.000 0.000 0.273 46 G HA3 -0.197 3.763 3.960 0.000 0.000 0.273 46 G C -0.126 174.557 174.900 -0.362 0.000 1.055 46 G CA -0.102 44.489 45.100 -0.848 0.000 0.851 46 G HN 0.554 nan 8.290 nan 0.000 0.500 47 Q N -0.208 119.453 119.800 -0.231 0.000 2.681 47 Q HA 0.327 4.667 4.340 0.000 0.000 0.222 47 Q C 1.739 177.686 176.000 -0.089 0.000 1.258 47 Q CA -0.550 55.168 55.803 -0.142 0.000 1.014 47 Q CB 0.789 29.453 28.738 -0.122 0.000 1.384 47 Q HN 0.489 nan 8.270 nan 0.000 0.570 48 L N 2.341 123.517 121.223 -0.077 0.000 1.990 48 L HA -0.260 4.080 4.340 0.000 0.000 0.213 48 L C 1.414 178.277 176.870 -0.012 0.000 1.072 48 L CA 2.163 56.979 54.840 -0.040 0.000 0.755 48 L CB 0.003 42.044 42.059 -0.031 0.000 0.889 48 L HN 0.363 nan 8.230 nan 0.000 0.432 49 E N -0.392 119.801 120.200 -0.012 0.000 2.110 49 E HA -0.164 4.186 4.350 0.000 0.000 0.193 49 E C 2.206 178.837 176.600 0.051 0.000 0.988 49 E CA 1.622 58.030 56.400 0.012 0.000 0.804 49 E CB -0.319 29.373 29.700 -0.013 0.000 0.745 49 E HN 0.573 nan 8.360 nan 0.000 0.458 50 I N 0.230 120.817 120.570 0.028 0.000 2.202 50 I HA -0.248 3.922 4.170 0.000 0.000 0.242 50 I C 2.106 178.286 176.117 0.105 0.000 1.091 50 I CA 0.862 62.207 61.300 0.075 0.000 1.368 50 I CB -0.264 37.743 38.000 0.011 0.000 1.058 50 I HN 0.100 nan 8.210 nan 0.000 0.410 51 L N 0.486 121.730 121.223 0.035 0.000 1.989 51 L HA -0.253 4.087 4.340 0.000 0.000 0.211 51 L C 2.561 179.451 176.870 0.034 0.000 1.071 51 L CA 1.669 56.518 54.840 0.014 0.000 0.749 51 L CB -0.666 41.382 42.059 -0.019 0.000 0.890 51 L HN 0.261 nan 8.230 nan 0.000 0.431 52 E N -0.460 119.771 120.200 0.052 0.000 2.049 52 E HA -0.287 4.063 4.350 0.000 0.000 0.198 52 E C 2.005 178.660 176.600 0.091 0.000 1.007 52 E CA 1.813 58.248 56.400 0.057 0.000 0.809 52 E CB -0.242 29.498 29.700 0.067 0.000 0.749 52 E HN 0.369 nan 8.360 nan 0.000 0.450 53 F N 1.294 121.245 119.950 0.001 0.000 2.102 53 F HA -0.167 4.360 4.527 0.000 0.000 0.298 53 F C 1.933 177.749 175.800 0.027 0.000 1.105 53 F CA 1.276 59.286 58.000 0.017 0.000 1.239 53 F CB -0.175 38.840 39.000 0.024 0.000 0.991 53 F HN -0.083 nan 8.300 nan 0.000 0.474 54 L N -0.174 121.036 121.223 -0.021 0.000 2.042 54 L HA -0.261 4.079 4.340 0.000 0.000 0.210 54 L C 2.548 179.334 176.870 -0.139 0.000 1.076 54 L CA 1.205 55.984 54.840 -0.101 0.000 0.749 54 L CB -0.843 41.230 42.059 0.024 0.000 0.893 54 L HN 0.245 nan 8.230 nan 0.000 0.432 55 L N -0.127 121.042 121.223 -0.090 0.000 2.012 55 L HA -0.228 4.113 4.340 0.000 0.000 0.210 55 L C 2.358 179.164 176.870 -0.106 0.000 1.073 55 L CA 1.166 55.959 54.840 -0.078 0.000 0.748 55 L CB -0.539 41.491 42.059 -0.048 0.000 0.891 55 L HN 0.376 nan 8.230 nan 0.000 0.431 56 L N -2.856 118.284 121.223 -0.138 0.000 2.622 56 L HA 0.002 4.342 4.340 0.000 0.000 0.233 56 L C 1.455 178.197 176.870 -0.213 0.000 1.156 56 L CA 1.348 56.103 54.840 -0.141 0.000 0.866 56 L CB -0.573 41.431 42.059 -0.091 0.000 0.980 56 L HN -0.040 nan 8.230 nan 0.000 0.448 57 K N 0.790 121.014 120.400 -0.294 0.000 2.455 57 K HA 0.472 4.792 4.320 0.000 0.000 0.206 57 K C 1.072 177.594 176.600 -0.130 0.000 1.027 57 K CA 0.453 56.584 56.287 -0.258 0.000 1.113 57 K CB 0.492 32.742 32.500 -0.417 0.000 0.850 57 K HN 0.441 nan 8.250 nan 0.000 0.503 58 G N 1.054 109.795 108.800 -0.100 0.000 2.144 58 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 58 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 58 G C 0.260 175.140 174.900 -0.034 0.000 0.988 58 G CA -0.020 45.047 45.100 -0.054 0.000 0.659 58 G HN 0.444 nan 8.290 nan 0.000 0.522 59 A N 0.247 123.042 122.820 -0.041 0.000 2.477 59 A HA 0.470 4.791 4.320 0.000 0.000 0.246 59 A C 0.518 178.083 177.584 -0.031 0.000 1.078 59 A CA 0.578 52.601 52.037 -0.023 0.000 0.770 59 A CB 0.367 19.350 19.000 -0.029 0.000 1.011 59 A HN 0.450 nan 8.150 nan 0.000 0.494 60 D N 2.425 122.812 120.400 -0.022 0.000 2.346 60 D HA 0.027 4.667 4.640 0.000 0.000 0.260 60 D C 0.983 177.252 176.300 -0.052 0.000 1.252 60 D CA -0.044 53.941 54.000 -0.026 0.000 0.895 60 D CB 0.359 41.155 40.800 -0.006 0.000 1.097 60 D HN 0.484 nan 8.370 nan 0.000 0.489 61 I N 3.802 124.340 120.570 -0.053 0.000 2.700 61 I HA -0.234 3.936 4.170 0.000 0.000 0.261 61 I C 0.860 176.934 176.117 -0.072 0.000 1.219 61 I CA 0.777 62.035 61.300 -0.070 0.000 1.463 61 I CB 0.202 38.171 38.000 -0.052 0.000 1.092 61 I HN 0.293 nan 8.210 nan 0.000 0.452 62 N N 0.859 119.532 118.700 -0.044 0.000 2.184 62 N HA 0.210 4.950 4.740 0.000 0.000 0.206 62 N C 0.375 175.889 175.510 0.007 0.000 1.151 62 N CA 0.263 53.300 53.050 -0.021 0.000 0.878 62 N CB 0.361 38.845 38.487 -0.006 0.000 1.014 62 N HN 0.164 nan 8.380 nan 0.000 0.512 63 A N 3.243 126.066 122.820 0.005 0.000 2.546 63 A HA 0.203 4.523 4.320 0.000 0.000 0.243 63 A C -2.033 175.651 177.584 0.167 0.000 1.063 63 A CA -0.448 51.628 52.037 0.065 0.000 0.757 63 A CB -0.156 18.884 19.000 0.065 0.000 0.991 63 A HN 0.028 nan 8.150 nan 0.000 0.503 64 P HA 0.294 nan 4.420 nan 0.000 0.278 64 P C -0.936 176.374 177.300 0.018 0.000 1.258 64 P CA -0.330 62.854 63.100 0.141 0.000 0.811 64 P CB 1.017 32.774 31.700 0.096 0.000 1.063 65 D N 0.021 120.262 120.400 -0.266 0.000 2.564 65 D HA 0.127 4.768 4.640 0.000 0.000 0.273 65 D C 1.073 177.157 176.300 -0.360 0.000 1.192 65 D CA -0.686 53.033 54.000 -0.468 0.000 1.080 65 D CB 0.353 40.624 40.800 -0.883 0.000 1.160 65 D HN 0.369 nan 8.370 nan 0.000 0.607 66 K N -1.053 119.092 120.400 -0.425 0.000 2.504 66 K HA -0.105 4.215 4.320 0.000 0.000 0.195 66 K C 0.579 176.754 176.600 -0.709 0.000 1.036 66 K CA 0.934 56.917 56.287 -0.508 0.000 0.984 66 K CB -0.516 31.718 32.500 -0.443 0.000 0.788 66 K HN 0.417 nan 8.250 nan 0.000 0.488 67 H N -0.223 118.607 119.070 -0.399 0.000 2.539 67 H HA 0.147 4.704 4.556 0.000 0.000 0.269 67 H C -0.629 174.554 175.328 -0.242 0.000 0.980 67 H CA 0.275 56.150 56.048 -0.289 0.000 1.152 67 H CB 0.034 29.729 29.762 -0.112 0.000 1.407 67 H HN 0.488 nan 8.280 nan 0.000 0.564 68 H N -1.129 117.975 119.070 0.056 0.000 2.886 68 H HA -0.124 4.432 4.556 0.000 0.000 0.294 68 H C -0.729 174.646 175.328 0.079 0.000 1.246 68 H CA 0.534 56.613 56.048 0.052 0.000 1.142 68 H CB -2.304 27.491 29.762 0.055 0.000 1.358 68 H HN 0.358 nan 8.280 nan 0.000 0.406 69 I N 1.167 121.797 120.570 0.100 0.000 2.433 69 I HA 0.296 4.466 4.170 0.000 0.000 0.292 69 I C 0.891 177.092 176.117 0.140 0.000 1.001 69 I CA -0.655 60.709 61.300 0.108 0.000 1.119 69 I CB 1.795 39.867 38.000 0.119 0.000 1.289 69 I HN 0.293 nan 8.210 nan 0.000 0.438 70 T N 1.919 116.539 114.554 0.110 0.000 2.902 70 T HA 0.348 4.698 4.350 0.000 0.000 0.280 70 T C -2.093 172.632 174.700 0.041 0.000 0.992 70 T CA -1.826 60.350 62.100 0.127 0.000 1.015 70 T CB 1.537 70.419 68.868 0.023 0.000 1.044 70 T HN 0.254 nan 8.240 nan 0.000 0.520 71 P HA -0.057 nan 4.420 nan 0.000 0.216 71 P C 1.703 178.936 177.300 -0.112 0.000 1.150 71 P CA 0.346 63.328 63.100 -0.196 0.000 0.837 71 P CB -0.060 31.466 31.700 -0.290 0.000 0.786 72 L N -0.845 120.318 121.223 -0.101 0.000 1.994 72 L HA -0.153 4.187 4.340 0.000 0.000 0.208 72 L C 2.187 178.964 176.870 -0.155 0.000 1.071 72 L CA 1.861 56.645 54.840 -0.093 0.000 0.745 72 L CB -1.420 40.599 42.059 -0.066 0.000 0.892 72 L HN -0.141 nan 8.230 nan 0.000 0.431 73 L N -0.857 120.230 121.223 -0.226 0.000 2.079 73 L HA -0.229 4.111 4.340 0.000 0.000 0.210 73 L C 2.769 179.233 176.870 -0.677 0.000 1.081 73 L CA 1.552 56.075 54.840 -0.527 0.000 0.752 73 L CB -0.800 40.920 42.059 -0.564 0.000 0.896 73 L HN 0.461 nan 8.230 nan 0.000 0.433 74 S N -0.340 115.177 115.700 -0.305 0.000 2.356 74 S HA -0.203 4.268 4.470 0.000 0.000 0.223 74 S C 2.149 176.730 174.600 -0.032 0.000 1.032 74 S CA 1.309 59.443 58.200 -0.110 0.000 1.005 74 S CB -0.131 63.085 63.200 0.028 0.000 0.867 74 S HN 0.439 nan 8.310 nan 0.000 0.449 75 A N 0.715 123.518 122.820 -0.029 0.000 1.933 75 A HA 0.005 4.325 4.320 0.000 0.000 0.218 75 A C 2.339 179.928 177.584 0.008 0.000 1.175 75 A CA 1.769 53.837 52.037 0.051 0.000 0.628 75 A CB -0.981 18.036 19.000 0.029 0.000 0.814 75 A HN 0.464 nan 8.150 nan 0.000 0.444 76 V N -1.096 118.774 119.914 -0.073 0.000 2.270 76 V HA -0.253 3.867 4.120 0.000 0.000 0.245 76 V C 2.418 178.535 176.094 0.037 0.000 1.043 76 V CA 1.845 64.117 62.300 -0.047 0.000 1.014 76 V CB -1.115 30.660 31.823 -0.081 0.000 0.645 76 V HN 0.623 nan 8.190 nan 0.000 0.447 77 Y N 0.750 121.032 120.300 -0.031 0.000 2.151 77 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 77 Y C 2.533 178.380 175.900 -0.088 0.000 1.166 77 Y CA 1.022 59.092 58.100 -0.050 0.000 1.163 77 Y CB -0.628 37.810 38.460 -0.036 0.000 0.974 77 Y HN 0.337 nan 8.280 nan 0.000 0.511 78 E N -1.115 119.115 120.200 0.050 0.000 2.489 78 E HA 0.145 4.495 4.350 0.000 0.000 0.193 78 E C 1.613 177.936 176.600 -0.462 0.000 1.057 78 E CA 0.706 57.018 56.400 -0.147 0.000 0.866 78 E CB -0.159 29.520 29.700 -0.036 0.000 0.916 78 E HN 0.481 nan 8.360 nan 0.000 0.500 79 G N 2.253 110.885 108.800 -0.280 0.000 2.160 79 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 79 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 79 G C -0.197 174.542 174.900 -0.268 0.000 1.022 79 G CA -0.195 44.761 45.100 -0.240 0.000 0.741 79 G HN 0.295 nan 8.290 nan 0.000 0.508 80 H N 0.432 119.502 119.070 0.001 0.000 2.908 80 H HA 0.372 4.928 4.556 0.000 0.000 0.269 80 H C 1.780 177.103 175.328 -0.008 0.000 1.303 80 H CA 0.105 56.149 56.048 -0.006 0.000 1.341 80 H CB 0.910 30.666 29.762 -0.011 0.000 1.519 80 H HN 0.092 nan 8.280 nan 0.000 0.505 81 V N 2.739 122.702 119.914 0.083 0.000 2.255 81 V HA -0.287 3.833 4.120 0.000 0.000 0.247 81 V C 2.397 178.518 176.094 0.044 0.000 1.051 81 V CA 2.376 64.703 62.300 0.045 0.000 1.018 81 V CB -0.490 31.349 31.823 0.027 0.000 0.641 81 V HN 0.677 nan 8.190 nan 0.000 0.445 82 S N -1.065 114.663 115.700 0.046 0.000 2.402 82 S HA -0.202 4.268 4.470 0.000 0.000 0.229 82 S C 1.947 176.560 174.600 0.022 0.000 1.021 82 S CA 1.574 59.791 58.200 0.027 0.000 0.974 82 S CB -1.015 62.196 63.200 0.019 0.000 0.800 82 S HN 0.570 nan 8.310 nan 0.000 0.484 83 C N 1.111 120.432 119.300 0.034 0.000 2.457 83 C HA 0.118 4.578 4.460 0.000 0.000 0.278 83 C C 2.757 177.756 174.990 0.015 0.000 1.309 83 C CA 0.386 59.414 59.018 0.016 0.000 1.735 83 C CB -1.361 26.388 27.740 0.015 0.000 1.992 83 C HN 0.522 nan 8.230 nan 0.000 0.493 84 V N 1.443 121.374 119.914 0.028 0.000 2.332 84 V HA -0.265 3.856 4.120 0.000 0.000 0.248 84 V C 2.600 178.700 176.094 0.009 0.000 1.055 84 V CA 2.144 64.452 62.300 0.014 0.000 1.038 84 V CB -0.673 31.161 31.823 0.018 0.000 0.651 84 V HN 0.579 nan 8.190 nan 0.000 0.450 85 K N -0.199 120.209 120.400 0.013 0.000 2.026 85 K HA -0.213 4.107 4.320 0.000 0.000 0.208 85 K C 2.233 178.835 176.600 0.004 0.000 1.048 85 K CA 1.920 58.214 56.287 0.010 0.000 0.929 85 K CB -0.271 32.236 32.500 0.013 0.000 0.713 85 K HN 0.359 nan 8.250 nan 0.000 0.439 86 L N 1.676 122.900 121.223 0.002 0.000 2.017 86 L HA -0.161 4.179 4.340 0.000 0.000 0.208 86 L C 2.061 178.926 176.870 -0.009 0.000 1.073 86 L CA 1.498 56.336 54.840 -0.003 0.000 0.745 86 L CB -0.395 41.662 42.059 -0.003 0.000 0.894 86 L HN 0.214 nan 8.230 nan 0.000 0.432 87 L N -1.115 120.100 121.223 -0.013 0.000 2.012 87 L HA -0.262 4.079 4.340 0.000 0.000 0.210 87 L C 2.585 179.444 176.870 -0.018 0.000 1.073 87 L CA 1.576 56.402 54.840 -0.023 0.000 0.748 87 L CB -0.645 41.394 42.059 -0.033 0.000 0.891 87 L HN 0.328 nan 8.230 nan 0.000 0.431 88 L N -0.425 120.792 121.223 -0.010 0.000 1.989 88 L HA -0.259 4.081 4.340 0.000 0.000 0.211 88 L C 2.933 179.799 176.870 -0.007 0.000 1.071 88 L CA 1.798 56.634 54.840 -0.006 0.000 0.749 88 L CB -0.710 41.350 42.059 0.002 0.000 0.890 88 L HN 0.436 nan 8.230 nan 0.000 0.431 89 S N -0.462 115.235 115.700 -0.005 0.000 2.400 89 S HA -0.183 4.287 4.470 0.000 0.000 0.232 89 S C 1.725 176.320 174.600 -0.008 0.000 1.025 89 S CA 1.051 59.248 58.200 -0.005 0.000 0.993 89 S CB -0.213 62.986 63.200 -0.002 0.000 0.808 89 S HN 0.290 nan 8.310 nan 0.000 0.478 90 K N 0.793 121.186 120.400 -0.011 0.000 2.437 90 K HA 0.283 4.603 4.320 0.000 0.000 0.198 90 K C 1.243 177.833 176.600 -0.017 0.000 1.024 90 K CA 0.582 56.860 56.287 -0.015 0.000 1.148 90 K CB -0.075 32.414 32.500 -0.018 0.000 0.860 90 K HN 0.634 nan 8.250 nan 0.000 0.515 91 G N 1.059 109.850 108.800 -0.015 0.000 2.144 91 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 91 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 91 G C 0.290 175.180 174.900 -0.017 0.000 0.988 91 G CA -0.024 45.067 45.100 -0.015 0.000 0.659 91 G HN 0.455 nan 8.290 nan 0.000 0.522 92 A N 0.400 123.207 122.820 -0.020 0.000 2.566 92 A HA 0.408 4.728 4.320 0.000 0.000 0.245 92 A C 0.599 178.173 177.584 -0.017 0.000 1.056 92 A CA 0.885 52.907 52.037 -0.023 0.000 0.757 92 A CB 0.255 19.236 19.000 -0.030 0.000 0.979 92 A HN 0.544 nan 8.150 nan 0.000 0.508 93 D N 2.140 122.531 120.400 -0.014 0.000 2.346 93 D HA 0.047 4.687 4.640 0.000 0.000 0.260 93 D C 1.209 177.506 176.300 -0.006 0.000 1.252 93 D CA -0.018 53.977 54.000 -0.009 0.000 0.895 93 D CB 0.687 41.484 40.800 -0.005 0.000 1.097 93 D HN 0.620 nan 8.370 nan 0.000 0.489 94 K N 1.397 121.795 120.400 -0.003 0.000 2.444 94 K HA -0.030 4.291 4.320 0.000 0.000 0.193 94 K C 1.054 177.663 176.600 0.015 0.000 1.024 94 K CA 0.374 56.666 56.287 0.007 0.000 1.077 94 K CB -0.050 32.458 32.500 0.013 0.000 0.833 94 K HN 0.304 nan 8.250 nan 0.000 0.517 95 T N -1.794 112.765 114.554 0.008 0.000 3.065 95 T HA 0.113 4.463 4.350 0.000 0.000 0.252 95 T C 0.717 175.430 174.700 0.021 0.000 1.099 95 T CA -0.343 61.764 62.100 0.012 0.000 1.063 95 T CB -0.181 68.688 68.868 0.002 0.000 0.948 95 T HN -0.036 nan 8.240 nan 0.000 0.506 96 V N 2.886 122.812 119.914 0.020 0.000 2.599 96 V HA 0.128 4.248 4.120 0.000 0.000 0.300 96 V C 0.588 176.706 176.094 0.040 0.000 1.034 96 V CA -0.239 62.077 62.300 0.027 0.000 1.115 96 V CB 0.095 31.934 31.823 0.026 0.000 0.934 96 V HN 0.434 nan 8.190 nan 0.000 0.485 97 K N 3.621 124.048 120.400 0.045 0.000 2.249 97 K HA 0.450 4.770 4.320 0.000 0.000 0.280 97 K C 0.634 177.283 176.600 0.080 0.000 1.033 97 K CA -0.047 56.275 56.287 0.060 0.000 0.946 97 K CB 1.250 33.778 32.500 0.046 0.000 1.005 97 K HN 0.880 nan 8.250 nan 0.000 0.469 98 G N 2.037 110.906 108.800 0.115 0.000 2.543 98 G HA2 0.131 4.091 3.960 0.000 0.000 0.290 98 G HA3 0.131 4.091 3.960 0.000 0.000 0.290 98 G C -1.454 173.536 174.900 0.151 0.000 1.310 98 G CA -1.077 44.128 45.100 0.174 0.000 1.025 98 G HN 0.348 nan 8.290 nan 0.000 0.502 99 P HA -0.064 nan 4.420 nan 0.000 0.225 99 P C 0.582 177.926 177.300 0.072 0.000 1.148 99 P CA 1.282 64.465 63.100 0.138 0.000 0.779 99 P CB 0.139 31.958 31.700 0.199 0.000 0.780 100 D N -1.647 118.793 120.400 0.067 0.000 2.339 100 D HA 0.120 4.760 4.640 0.000 0.000 0.217 100 D C 1.442 177.761 176.300 0.033 0.000 1.050 100 D CA 0.411 54.430 54.000 0.031 0.000 0.856 100 D CB -0.853 39.951 40.800 0.007 0.000 0.922 100 D HN 0.225 nan 8.370 nan 0.000 0.518 101 G N 0.071 108.899 108.800 0.046 0.000 2.157 101 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 101 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 101 G C -0.078 174.853 174.900 0.053 0.000 0.979 101 G CA 0.264 45.387 45.100 0.039 0.000 0.650 101 G HN 0.397 nan 8.290 nan 0.000 0.529 102 L N 1.579 122.846 121.223 0.074 0.000 2.322 102 L HA 0.601 4.941 4.340 0.000 0.000 0.279 102 L C 1.448 178.383 176.870 0.108 0.000 1.036 102 L CA -0.426 54.466 54.840 0.087 0.000 0.807 102 L CB 1.597 43.706 42.059 0.084 0.000 1.226 102 L HN 0.358 nan 8.230 nan 0.000 0.433 103 T N -0.947 113.671 114.554 0.107 0.000 2.766 103 T HA 0.253 4.603 4.350 0.000 0.000 0.295 103 T C 1.239 176.015 174.700 0.127 0.000 1.024 103 T CA 0.006 62.171 62.100 0.109 0.000 1.018 103 T CB 1.309 70.250 68.868 0.121 0.000 1.002 103 T HN 0.661 nan 8.240 nan 0.000 0.532 104 A N 0.813 123.693 122.820 0.100 0.000 1.883 104 A HA 0.011 4.331 4.320 0.000 0.000 0.217 104 A C 1.976 179.631 177.584 0.119 0.000 1.186 104 A CA 1.665 53.748 52.037 0.078 0.000 0.624 104 A CB -1.335 17.678 19.000 0.023 0.000 0.822 104 A HN 0.907 nan 8.150 nan 0.000 0.444 105 F N 0.977 120.938 119.950 0.017 0.000 2.095 105 F HA -0.205 4.323 4.527 0.000 0.000 0.298 105 F C 2.219 178.035 175.800 0.027 0.000 1.104 105 F CA 2.384 60.395 58.000 0.017 0.000 1.232 105 F CB -0.237 38.769 39.000 0.010 0.000 0.987 105 F HN 0.381 nan 8.300 nan 0.000 0.475 106 E N -0.147 120.144 120.200 0.152 0.000 2.107 106 E HA -0.108 4.242 4.350 0.000 0.000 0.191 106 E C 2.232 178.822 176.600 -0.017 0.000 0.982 106 E CA 0.881 57.312 56.400 0.052 0.000 0.809 106 E CB -0.330 29.445 29.700 0.126 0.000 0.756 106 E HN 0.493 nan 8.360 nan 0.000 0.459 107 A N 0.954 123.799 122.820 0.041 0.000 2.021 107 A HA -0.017 4.303 4.320 0.000 0.000 0.216 107 A C 1.589 179.191 177.584 0.031 0.000 1.163 107 A CA 0.449 52.527 52.037 0.068 0.000 0.676 107 A CB -0.130 19.000 19.000 0.216 0.000 0.818 107 A HN 0.169 nan 8.150 nan 0.000 0.453 108 T N 1.168 115.719 114.554 -0.005 0.000 2.940 108 T HA 0.201 4.551 4.350 0.000 0.000 0.309 108 T C 0.604 175.257 174.700 -0.078 0.000 1.056 108 T CA 0.487 62.571 62.100 -0.027 0.000 1.137 108 T CB 0.378 69.213 68.868 -0.055 0.000 0.976 108 T HN 0.469 nan 8.240 nan 0.000 0.547 109 D N 2.823 123.190 120.400 -0.055 0.000 2.398 109 D HA 0.023 4.664 4.640 0.000 0.000 0.210 109 D C 0.340 176.602 176.300 -0.063 0.000 1.094 109 D CA -0.173 53.788 54.000 -0.065 0.000 0.839 109 D CB -0.128 40.640 40.800 -0.054 0.000 0.963 109 D HN 0.393 nan 8.370 nan 0.000 0.506 110 N N 1.582 120.246 118.700 -0.061 0.000 2.437 110 N HA 0.016 4.756 4.740 0.000 0.000 0.259 110 N C 0.740 176.217 175.510 -0.054 0.000 0.983 110 N CA -0.120 52.900 53.050 -0.050 0.000 0.937 110 N CB 2.057 40.520 38.487 -0.041 0.000 1.122 110 N HN 0.062 nan 8.380 nan 0.000 0.499 111 Q N 3.741 123.514 119.800 -0.044 0.000 2.030 111 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 111 Q C 1.549 177.537 176.000 -0.021 0.000 0.986 111 Q CA 2.242 58.022 55.803 -0.038 0.000 0.843 111 Q CB -0.048 28.674 28.738 -0.026 0.000 0.904 111 Q HN 0.782 nan 8.270 nan 0.000 0.420 112 A N 0.275 123.087 122.820 -0.012 0.000 1.972 112 A HA -0.143 4.177 4.320 0.000 0.000 0.219 112 A C 1.954 179.543 177.584 0.008 0.000 1.169 112 A CA 1.235 53.273 52.037 0.001 0.000 0.635 112 A CB -0.549 18.452 19.000 0.002 0.000 0.810 112 A HN 0.502 nan 8.150 nan 0.000 0.446 113 I N -1.032 119.536 120.570 -0.003 0.000 2.353 113 I HA -0.188 3.983 4.170 0.000 0.000 0.248 113 I C 2.463 178.591 176.117 0.018 0.000 1.119 113 I CA 1.313 62.617 61.300 0.007 0.000 1.417 113 I CB -0.151 37.846 38.000 -0.005 0.000 1.078 113 I HN 0.293 nan 8.210 nan 0.000 0.421 114 K N 1.083 121.468 120.400 -0.024 0.000 2.057 114 K HA -0.195 4.125 4.320 0.000 0.000 0.207 114 K C 2.213 178.886 176.600 0.122 0.000 1.049 114 K CA 1.524 57.777 56.287 -0.056 0.000 0.931 114 K CB -0.118 32.255 32.500 -0.212 0.000 0.714 114 K HN 0.308 nan 8.250 nan 0.000 0.440 115 A N 1.037 123.906 122.820 0.081 0.000 1.902 115 A HA -0.141 4.179 4.320 0.000 0.000 0.217 115 A C 2.045 179.688 177.584 0.098 0.000 1.181 115 A CA 1.234 53.331 52.037 0.099 0.000 0.623 115 A CB -0.585 18.448 19.000 0.055 0.000 0.818 115 A HN 0.288 nan 8.150 nan 0.000 0.443 116 L N -0.927 120.342 121.223 0.076 0.000 2.191 116 L HA -0.124 4.216 4.340 0.000 0.000 0.212 116 L C 2.203 179.121 176.870 0.080 0.000 1.103 116 L CA 0.846 55.724 54.840 0.062 0.000 0.769 116 L CB -0.299 41.786 42.059 0.044 0.000 0.908 116 L HN 0.373 nan 8.230 nan 0.000 0.438 117 L N -1.365 119.943 121.223 0.142 0.000 2.509 117 L HA 0.011 4.352 4.340 0.000 0.000 0.222 117 L C 1.464 178.410 176.870 0.128 0.000 1.123 117 L CA -0.126 54.819 54.840 0.174 0.000 0.856 117 L CB -0.075 42.157 42.059 0.288 0.000 0.985 117 L HN 0.283 nan 8.230 nan 0.000 0.456 118 Q N 0.000 119.885 119.800 0.141 0.000 2.315 118 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 118 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 118 Q CB 0.000 28.782 28.738 0.074 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481