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 3o65_1_G DATA FIRST_RESID 1 DATA SEQUENCE GXDFIFHEKQ EGFLCAQHCL NNLLQGEYFS PVELASIAHQ LDEEERXRXA DATA SEQUENCE EGGVTSEEYL AFLQQPSENX DDTGFFSIQV ISNALKFWGL EIIHFNNPEY DATA SEQUENCE QKLGIDPINE RSFICNYKQH WFTIRKFGKH WFNLNSLLAG PELISDTCLA DATA SEQUENCE NFLARLQQQA YSVFVVKGDL PDCEADQLLQ I 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.004 0.000 0.502 4 F N -0.564 119.331 119.950 -0.092 0.000 2.317 4 F HA 0.492 5.019 4.527 -0.000 0.000 0.290 4 F C 0.658 176.324 175.800 -0.223 0.000 1.075 4 F CA 0.122 58.036 58.000 -0.143 0.000 1.380 4 F CB 0.280 39.175 39.000 -0.174 0.000 1.093 4 F HN 0.067 nan 8.300 nan 0.000 0.524 5 I N 0.753 120.702 120.570 -1.037 0.000 2.474 5 I HA 0.219 4.389 4.170 -0.000 0.000 0.294 5 I C -1.348 174.512 176.117 -0.430 0.000 1.005 5 I CA -1.039 59.808 61.300 -0.755 0.000 1.113 5 I CB 2.214 39.630 38.000 -0.974 0.000 1.289 5 I HN -0.007 nan 8.210 nan 0.000 0.436 6 F N 6.742 126.530 119.950 -0.269 0.000 2.390 6 F HA 0.345 4.872 4.527 -0.000 0.000 0.361 6 F C -0.393 175.403 175.800 -0.007 0.000 1.124 6 F CA -0.113 57.816 58.000 -0.118 0.000 1.149 6 F CB 0.105 39.085 39.000 -0.033 0.000 1.160 6 F HN 0.398 nan 8.300 nan 0.000 0.501 7 H N 4.222 122.876 119.070 -0.694 0.000 2.547 7 H HA 0.335 4.891 4.556 -0.000 0.000 0.342 7 H C -1.263 173.677 175.328 -0.647 0.000 1.048 7 H CA -0.709 55.013 56.048 -0.543 0.000 1.204 7 H CB 1.298 30.872 29.762 -0.314 0.000 1.493 7 H HN 0.722 nan 8.280 nan 0.000 0.511 8 E N 4.448 124.063 120.200 -0.976 0.000 2.101 8 E HA 0.233 4.583 4.350 -0.000 0.000 0.260 8 E C -0.683 175.449 176.600 -0.780 0.000 0.897 8 E CA -0.854 55.116 56.400 -0.718 0.000 0.744 8 E CB 0.409 29.884 29.700 -0.375 0.000 1.140 8 E HN 0.508 nan 8.360 nan 0.000 0.419 9 K N 2.427 122.440 120.400 -0.644 0.000 2.436 9 K HA -0.028 4.292 4.320 -0.000 0.000 0.275 9 K C -0.038 176.190 176.600 -0.620 0.000 0.999 9 K CA 0.171 56.155 56.287 -0.505 0.000 0.980 9 K CB 0.622 32.959 32.500 -0.272 0.000 0.919 9 K HN 0.429 nan 8.250 nan 0.000 0.484 10 Q N 2.802 122.291 119.800 -0.518 0.000 2.360 10 Q HA 0.083 4.423 4.340 -0.000 0.000 0.254 10 Q C -1.017 174.875 176.000 -0.180 0.000 0.975 10 Q CA -0.496 55.008 55.803 -0.498 0.000 0.912 10 Q CB 0.925 29.586 28.738 -0.129 0.000 1.212 10 Q HN 0.373 nan 8.270 nan 0.000 0.452 11 E N 3.035 123.178 120.200 -0.096 0.000 2.204 11 E HA 0.628 4.978 4.350 -0.000 0.000 0.276 11 E C 0.062 176.654 176.600 -0.014 0.000 0.974 11 E CA 0.961 57.327 56.400 -0.057 0.000 0.815 11 E CB 1.376 31.050 29.700 -0.044 0.000 1.119 11 E HN 0.861 nan 8.360 nan 0.000 0.393 12 G N 2.698 111.406 108.800 -0.153 0.000 2.553 12 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 12 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 12 G C -0.014 174.684 174.900 -0.338 0.000 1.277 12 G CA 0.025 44.955 45.100 -0.285 0.000 0.910 12 G HN 0.453 nan 8.290 nan 0.000 0.576 13 F N 0.509 120.558 119.950 0.165 0.000 2.772 13 F HA 0.471 4.998 4.527 -0.000 0.000 0.302 13 F C 1.464 177.367 175.800 0.172 0.000 1.136 13 F CA -0.164 57.939 58.000 0.172 0.000 1.322 13 F CB 0.418 39.549 39.000 0.218 0.000 0.967 13 F HN 0.169 nan 8.300 nan 0.000 0.513 14 L N 0.624 122.025 121.223 0.296 0.000 2.939 14 L HA 0.057 4.397 4.340 -0.000 0.000 0.239 14 L C 1.834 178.741 176.870 0.062 0.000 1.325 14 L CA -0.338 54.596 54.840 0.158 0.000 1.170 14 L CB -0.865 41.185 42.059 -0.015 0.000 1.538 14 L HN 0.504 nan 8.230 nan 0.000 0.452 15 C N -1.574 117.870 119.300 0.239 0.000 2.413 15 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 15 C C 2.932 177.997 174.990 0.125 0.000 1.228 15 C CA 0.761 59.924 59.018 0.243 0.000 1.731 15 C CB -1.098 26.742 27.740 0.166 0.000 2.042 15 C HN 0.619 nan 8.230 nan 0.000 0.468 16 A N 0.988 123.885 122.820 0.129 0.000 1.927 16 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 16 A C 2.418 179.824 177.584 -0.297 0.000 1.185 16 A CA 2.433 54.363 52.037 -0.179 0.000 0.639 16 A CB -1.063 17.795 19.000 -0.237 0.000 0.820 16 A HN 0.865 nan 8.150 nan 0.000 0.451 17 Q N -1.224 118.407 119.800 -0.283 0.000 1.993 17 Q HA -0.258 4.081 4.340 -0.000 0.000 0.202 17 Q C 2.045 177.966 176.000 -0.131 0.000 0.984 17 Q CA 1.763 57.401 55.803 -0.275 0.000 0.837 17 Q CB -0.416 28.139 28.738 -0.305 0.000 0.902 17 Q HN 0.793 nan 8.270 nan 0.000 0.423 18 H N 0.172 119.258 119.070 0.027 0.000 2.319 18 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 18 H C 2.554 177.907 175.328 0.041 0.000 1.097 18 H CA 1.410 57.477 56.048 0.032 0.000 1.285 18 H CB -1.141 28.627 29.762 0.009 0.000 1.368 18 H HN 0.471 nan 8.280 nan 0.000 0.495 19 C N 1.206 120.589 119.300 0.137 0.000 2.388 19 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 19 C C 2.995 177.999 174.990 0.023 0.000 1.210 19 C CA 0.952 60.021 59.018 0.086 0.000 1.743 19 C CB -1.418 26.342 27.740 0.034 0.000 2.047 19 C HN 0.426 nan 8.230 nan 0.000 0.458 20 L N 1.029 122.209 121.223 -0.071 0.000 1.971 20 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 20 L C 2.513 179.433 176.870 0.085 0.000 1.072 20 L CA 2.263 57.062 54.840 -0.069 0.000 0.758 20 L CB -0.962 40.976 42.059 -0.202 0.000 0.889 20 L HN 0.459 nan 8.230 nan 0.000 0.433 21 N N 0.150 118.970 118.700 0.199 0.000 2.104 21 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 21 N C 1.558 177.297 175.510 0.382 0.000 1.024 21 N CA 1.300 54.546 53.050 0.326 0.000 0.853 21 N CB -0.663 38.089 38.487 0.440 0.000 1.008 21 N HN 0.345 nan 8.380 nan 0.000 0.424 22 N N 0.926 119.805 118.700 0.299 0.000 2.120 22 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 22 N C 1.830 177.485 175.510 0.241 0.000 1.024 22 N CA 0.446 53.675 53.050 0.297 0.000 0.852 22 N CB -0.574 38.039 38.487 0.209 0.000 1.003 22 N HN 0.210 nan 8.380 nan 0.000 0.424 23 L N 0.852 122.147 121.223 0.121 0.000 1.989 23 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 23 L C 1.699 178.528 176.870 -0.067 0.000 1.071 23 L CA 1.605 56.455 54.840 0.016 0.000 0.749 23 L CB -0.867 41.166 42.059 -0.043 0.000 0.890 23 L HN 0.006 nan 8.230 nan 0.000 0.431 24 L N -0.232 120.901 121.223 -0.150 0.000 2.376 24 L HA 0.030 4.370 4.340 -0.000 0.000 0.219 24 L C 0.954 177.647 176.870 -0.295 0.000 1.133 24 L CA 0.732 55.310 54.840 -0.435 0.000 0.816 24 L CB -0.747 40.761 42.059 -0.918 0.000 0.933 24 L HN 0.468 nan 8.230 nan 0.000 0.449 25 Q N -0.213 119.592 119.800 0.007 0.000 2.470 25 Q HA -0.128 4.212 4.340 -0.000 0.000 0.290 25 Q C 0.240 176.031 176.000 -0.349 0.000 1.353 25 Q CA 0.925 56.778 55.803 0.084 0.000 0.787 25 Q CB -1.831 26.970 28.738 0.105 0.000 1.158 25 Q HN 0.541 nan 8.270 nan 0.000 0.426 26 G N -0.628 107.810 108.800 -0.603 0.000 2.466 26 G HA2 0.360 4.320 3.960 -0.000 0.000 0.291 26 G HA3 0.360 4.320 3.960 -0.000 0.000 0.291 26 G C -1.090 173.585 174.900 -0.376 0.000 1.460 26 G CA -0.862 43.705 45.100 -0.888 0.000 0.791 26 G HN 0.035 nan 8.290 nan 0.000 0.505 27 E N 1.046 121.036 120.200 -0.351 0.000 1.972 27 E HA 0.179 4.529 4.350 -0.000 0.000 0.292 27 E C -0.125 176.406 176.600 -0.114 0.000 1.193 27 E CA -0.156 56.235 56.400 -0.016 0.000 1.228 27 E CB 0.277 29.982 29.700 0.007 0.000 1.167 27 E HN 0.486 nan 8.360 nan 0.000 0.479 28 Y N 0.048 120.267 120.300 -0.135 0.000 2.269 28 Y HA 0.032 4.582 4.550 -0.000 0.000 0.294 28 Y C 0.777 176.465 175.900 -0.354 0.000 1.120 28 Y CA 0.727 58.654 58.100 -0.289 0.000 1.159 28 Y CB 0.324 38.521 38.460 -0.439 0.000 1.024 28 Y HN 0.211 nan 8.280 nan 0.000 0.532 29 F N -0.224 119.827 119.950 0.168 0.000 2.458 29 F HA 0.464 4.991 4.527 -0.000 0.000 0.330 29 F C 0.257 176.067 175.800 0.016 0.000 1.082 29 F CA -0.989 57.053 58.000 0.071 0.000 0.995 29 F CB 1.508 40.495 39.000 -0.023 0.000 1.170 29 F HN -0.317 nan 8.300 nan 0.000 0.478 30 S N 1.478 117.295 115.700 0.196 0.000 2.599 30 S HA 0.542 5.012 4.470 -0.000 0.000 0.294 30 S C -2.480 172.161 174.600 0.068 0.000 1.094 30 S CA -1.650 56.611 58.200 0.102 0.000 0.931 30 S CB 2.285 65.534 63.200 0.081 0.000 1.093 30 S HN 0.240 nan 8.310 nan 0.000 0.488 31 P HA -0.149 nan 4.420 nan 0.000 0.215 31 P C 1.672 179.023 177.300 0.085 0.000 1.163 31 P CA 0.952 64.096 63.100 0.073 0.000 0.894 31 P CB -0.126 31.637 31.700 0.105 0.000 0.791 32 V N -0.134 119.834 119.914 0.089 0.000 2.380 32 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 32 V C 2.370 178.517 176.094 0.088 0.000 1.063 32 V CA 2.236 64.592 62.300 0.093 0.000 1.055 32 V CB -0.836 31.039 31.823 0.087 0.000 0.657 32 V HN 0.128 nan 8.190 nan 0.000 0.455 33 E N -0.556 119.701 120.200 0.095 0.000 2.028 33 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 33 E C 2.230 178.862 176.600 0.054 0.000 0.988 33 E CA 1.590 58.070 56.400 0.133 0.000 0.799 33 E CB -0.205 29.634 29.700 0.231 0.000 0.755 33 E HN 0.648 nan 8.360 nan 0.000 0.447 34 L N 0.564 121.740 121.223 -0.077 0.000 2.042 34 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 34 L C 2.679 179.470 176.870 -0.132 0.000 1.076 34 L CA 1.067 55.707 54.840 -0.333 0.000 0.749 34 L CB -0.601 40.939 42.059 -0.865 0.000 0.893 34 L HN 0.235 nan 8.230 nan 0.000 0.432 35 A N -0.327 122.503 122.820 0.017 0.000 1.859 35 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 35 A C 2.489 179.949 177.584 -0.207 0.000 1.198 35 A CA 2.472 54.495 52.037 -0.023 0.000 0.629 35 A CB -0.886 18.131 19.000 0.028 0.000 0.830 35 A HN 0.390 nan 8.150 nan 0.000 0.446 36 S N -0.436 115.257 115.700 -0.012 0.000 2.419 36 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 36 S C 1.720 176.366 174.600 0.077 0.000 1.016 36 S CA 1.320 59.574 58.200 0.089 0.000 0.974 36 S CB -0.514 62.769 63.200 0.137 0.000 0.786 36 S HN 0.528 nan 8.310 nan 0.000 0.492 37 I N 1.521 122.103 120.570 0.021 0.000 2.193 37 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 37 I C 2.780 178.902 176.117 0.009 0.000 1.084 37 I CA 0.963 62.267 61.300 0.008 0.000 1.365 37 I CB -0.730 37.206 38.000 -0.106 0.000 1.064 37 I HN 0.249 nan 8.210 nan 0.000 0.410 38 A N 0.802 123.610 122.820 -0.019 0.000 1.896 38 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 38 A C 2.196 179.818 177.584 0.063 0.000 1.206 38 A CA 2.168 54.216 52.037 0.018 0.000 0.647 38 A CB -1.144 17.865 19.000 0.014 0.000 0.828 38 A HN 0.454 nan 8.150 nan 0.000 0.455 39 H N -0.793 118.332 119.070 0.092 0.000 2.387 39 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 39 H C 2.244 177.612 175.328 0.067 0.000 1.090 39 H CA 1.706 57.800 56.048 0.075 0.000 1.332 39 H CB -0.478 29.327 29.762 0.072 0.000 1.386 39 H HN 0.708 nan 8.280 nan 0.000 0.516 40 Q N -0.191 119.717 119.800 0.180 0.000 2.020 40 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 40 Q C 2.333 178.392 176.000 0.099 0.000 0.982 40 Q CA 0.733 56.608 55.803 0.121 0.000 0.838 40 Q CB 0.063 28.861 28.738 0.101 0.000 0.899 40 Q HN 0.234 nan 8.270 nan 0.000 0.423 41 L N 1.319 122.594 121.223 0.086 0.000 2.081 41 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 41 L C 1.779 178.699 176.870 0.084 0.000 1.080 41 L CA 1.739 56.621 54.840 0.071 0.000 0.754 41 L CB -1.317 40.776 42.059 0.055 0.000 0.893 41 L HN 0.333 nan 8.230 nan 0.000 0.433 42 D N -0.356 120.110 120.400 0.111 0.000 2.097 42 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 42 D C 2.068 178.427 176.300 0.100 0.000 0.989 42 D CA 1.111 55.181 54.000 0.117 0.000 0.827 42 D CB 0.015 40.910 40.800 0.159 0.000 0.966 42 D HN 0.289 nan 8.370 nan 0.000 0.456 43 E N 1.355 121.614 120.200 0.098 0.000 2.085 43 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 43 E C 1.803 178.437 176.600 0.057 0.000 0.994 43 E CA 1.321 57.766 56.400 0.075 0.000 0.801 43 E CB -0.059 29.683 29.700 0.070 0.000 0.743 43 E HN 0.340 nan 8.360 nan 0.000 0.453 44 E N 0.122 120.356 120.200 0.057 0.000 2.085 44 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 44 E C 2.162 178.787 176.600 0.041 0.000 0.994 44 E CA 1.369 57.795 56.400 0.045 0.000 0.801 44 E CB -0.181 29.546 29.700 0.045 0.000 0.743 44 E HN 0.451 nan 8.360 nan 0.000 0.453 45 E N 0.783 121.013 120.200 0.049 0.000 2.106 45 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 45 E C 1.475 178.098 176.600 0.037 0.000 0.984 45 E CA 0.142 56.569 56.400 0.046 0.000 0.806 45 E CB -0.001 29.733 29.700 0.056 0.000 0.750 45 E HN 0.083 nan 8.360 nan 0.000 0.458 51 E N 0.822 121.015 120.200 -0.011 0.000 2.055 51 E HA -0.222 4.128 4.350 -0.000 0.000 0.209 51 E C 1.800 178.395 176.600 -0.008 0.000 1.036 51 E CA 2.020 58.416 56.400 -0.007 0.000 0.849 51 E CB -0.741 28.958 29.700 -0.002 0.000 0.767 51 E HN 0.638 nan 8.360 nan 0.000 0.461 52 G N -0.231 108.565 108.800 -0.006 0.000 3.088 52 G HA2 0.323 4.283 3.960 -0.000 0.000 0.212 52 G HA3 0.323 4.283 3.960 -0.000 0.000 0.212 52 G C 0.450 175.344 174.900 -0.010 0.000 1.173 52 G CA 0.431 45.528 45.100 -0.006 0.000 0.779 52 G HN 0.505 nan 8.290 nan 0.000 0.540 53 G N -0.746 108.045 108.800 -0.015 0.000 2.999 53 G HA2 0.137 4.096 3.960 -0.000 0.000 0.686 53 G HA3 0.137 4.096 3.960 -0.000 0.000 0.686 53 G C -0.048 174.843 174.900 -0.014 0.000 1.057 53 G CA -0.534 44.553 45.100 -0.021 0.000 0.784 53 G HN 1.335 nan 8.290 nan 0.000 0.575 54 V N 0.714 120.617 119.914 -0.018 0.000 2.811 54 V HA 0.728 4.848 4.120 -0.000 0.000 0.302 54 V C 1.137 177.240 176.094 0.016 0.000 1.063 54 V CA 0.373 62.676 62.300 0.005 0.000 1.088 54 V CB 0.818 32.653 31.823 0.020 0.000 0.982 54 V HN 1.219 nan 8.190 nan 0.000 0.485 55 T N 2.755 117.332 114.554 0.038 0.000 2.754 55 T HA 0.168 4.518 4.350 -0.000 0.000 0.286 55 T C 1.261 176.003 174.700 0.070 0.000 0.997 55 T CA 0.361 62.486 62.100 0.041 0.000 0.982 55 T CB 1.192 70.086 68.868 0.043 0.000 1.027 55 T HN 0.935 nan 8.240 nan 0.000 0.529 56 S N -0.579 115.155 115.700 0.057 0.000 2.414 56 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 56 S C 1.872 176.544 174.600 0.119 0.000 1.022 56 S CA 1.057 59.304 58.200 0.079 0.000 0.958 56 S CB -0.308 62.917 63.200 0.041 0.000 0.797 56 S HN 0.793 nan 8.310 nan 0.000 0.493 57 E N 0.328 120.580 120.200 0.087 0.000 2.371 57 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 57 E C 1.813 178.471 176.600 0.096 0.000 1.012 57 E CA 0.641 57.090 56.400 0.082 0.000 0.860 57 E CB -0.125 29.606 29.700 0.052 0.000 0.811 57 E HN 0.661 nan 8.360 nan 0.000 0.502 58 E N -0.785 119.482 120.200 0.112 0.000 2.299 58 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 58 E C 1.405 178.116 176.600 0.185 0.000 0.998 58 E CA 0.268 56.739 56.400 0.118 0.000 0.851 58 E CB -0.009 29.744 29.700 0.088 0.000 0.795 58 E HN 0.384 nan 8.360 nan 0.000 0.492 59 Y N 0.205 120.559 120.300 0.090 0.000 2.286 59 Y HA -0.077 4.472 4.550 -0.000 0.000 0.293 59 Y C 1.841 177.869 175.900 0.213 0.000 1.124 59 Y CA 0.824 59.017 58.100 0.154 0.000 1.178 59 Y CB 0.079 38.590 38.460 0.085 0.000 1.010 59 Y HN 0.115 nan 8.280 nan 0.000 0.536 60 L N 0.142 121.469 121.223 0.174 0.000 2.156 60 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 60 L C 2.341 179.213 176.870 0.004 0.000 1.095 60 L CA 1.881 56.759 54.840 0.063 0.000 0.770 60 L CB -1.002 41.108 42.059 0.085 0.000 0.914 60 L HN 0.247 nan 8.230 nan 0.000 0.439 61 A N -1.707 121.141 122.820 0.046 0.000 2.119 61 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 61 A C 2.084 179.686 177.584 0.029 0.000 1.152 61 A CA 1.081 53.134 52.037 0.027 0.000 0.708 61 A CB -0.824 18.204 19.000 0.048 0.000 0.805 61 A HN 0.519 nan 8.150 nan 0.000 0.460 62 F N 0.070 119.953 119.950 -0.111 0.000 2.219 62 F HA 0.105 4.632 4.527 -0.000 0.000 0.294 62 F C 1.629 177.306 175.800 -0.206 0.000 1.086 62 F CA 1.023 58.933 58.000 -0.150 0.000 1.330 62 F CB -0.161 38.735 39.000 -0.173 0.000 1.047 62 F HN 0.086 nan 8.300 nan 0.000 0.495 63 L N 0.524 121.422 121.223 -0.542 0.000 2.141 63 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 63 L C 2.546 179.195 176.870 -0.370 0.000 1.094 63 L CA 1.609 56.101 54.840 -0.581 0.000 0.763 63 L CB -0.748 41.099 42.059 -0.353 0.000 0.908 63 L HN 0.352 nan 8.230 nan 0.000 0.437 64 Q N 0.234 119.892 119.800 -0.236 0.000 2.096 64 Q HA -0.145 4.195 4.340 -0.000 0.000 0.197 64 Q C 1.000 176.904 176.000 -0.159 0.000 0.964 64 Q CA 0.981 56.690 55.803 -0.156 0.000 0.838 64 Q CB 0.098 28.781 28.738 -0.093 0.000 0.906 64 Q HN 0.226 nan 8.270 nan 0.000 0.444 65 Q N -0.153 119.549 119.800 -0.163 0.000 2.444 65 Q HA 0.352 4.692 4.340 -0.000 0.000 0.251 65 Q C -2.397 173.519 176.000 -0.139 0.000 0.939 65 Q CA -2.275 53.450 55.803 -0.131 0.000 0.740 65 Q CB 1.902 30.592 28.738 -0.080 0.000 1.308 65 Q HN 0.052 nan 8.270 nan 0.000 0.461 66 P HA -0.131 nan 4.420 nan 0.000 0.216 66 P C -0.316 176.991 177.300 0.012 0.000 1.150 66 P CA 1.233 64.227 63.100 -0.177 0.000 0.843 66 P CB 0.303 31.896 31.700 -0.179 0.000 0.787 67 S N -1.866 113.847 115.700 0.021 0.000 2.568 67 S HA 0.577 5.047 4.470 -0.000 0.000 0.302 67 S C -0.259 174.369 174.600 0.046 0.000 1.082 67 S CA -0.715 57.527 58.200 0.071 0.000 1.009 67 S CB 2.245 65.519 63.200 0.123 0.000 1.069 67 S HN -0.240 nan 8.310 nan 0.000 0.500 68 E N 0.939 121.177 120.200 0.062 0.000 2.285 68 E HA 0.665 5.015 4.350 -0.000 0.000 0.254 68 E C -0.262 176.376 176.600 0.064 0.000 1.011 68 E CA -0.373 56.058 56.400 0.051 0.000 0.873 68 E CB 0.579 30.314 29.700 0.057 0.000 1.229 68 E HN 0.909 nan 8.360 nan 0.000 0.422 72 D N -0.628 119.691 120.400 -0.136 0.000 2.317 72 D HA -0.074 4.566 4.640 -0.000 0.000 0.211 72 D C 1.744 177.982 176.300 -0.103 0.000 0.966 72 D CA 1.746 55.690 54.000 -0.094 0.000 0.876 72 D CB 0.385 41.141 40.800 -0.074 0.000 0.927 72 D HN 0.422 nan 8.370 nan 0.000 0.519 73 T N -3.372 111.070 114.554 -0.187 0.000 2.788 73 T HA -0.005 4.345 4.350 -0.000 0.000 0.268 73 T C 1.834 176.524 174.700 -0.016 0.000 1.044 73 T CA 1.259 63.215 62.100 -0.239 0.000 1.139 73 T CB -0.247 68.276 68.868 -0.575 0.000 0.867 73 T HN 0.204 nan 8.240 nan 0.000 0.454 74 G N 0.272 109.089 108.800 0.029 0.000 2.151 74 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.140 74 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.140 74 G C -0.234 174.701 174.900 0.059 0.000 1.020 74 G CA -0.476 44.655 45.100 0.052 0.000 0.688 74 G HN 0.430 nan 8.290 nan 0.000 0.500 75 F N 0.305 120.087 119.950 -0.280 0.000 2.389 75 F HA 0.791 5.318 4.527 -0.000 0.000 0.337 75 F C 0.526 176.116 175.800 -0.349 0.000 1.112 75 F CA -1.103 56.819 58.000 -0.130 0.000 1.192 75 F CB 0.648 39.615 39.000 -0.056 0.000 1.185 75 F HN -0.028 nan 8.300 nan 0.000 0.552 76 F N 0.236 120.378 119.950 0.319 0.000 2.551 76 F HA 0.411 4.938 4.527 -0.000 0.000 0.316 76 F C 0.178 176.159 175.800 0.301 0.000 1.089 76 F CA -0.995 57.123 58.000 0.197 0.000 0.915 76 F CB 1.863 40.866 39.000 0.005 0.000 1.186 76 F HN 0.393 nan 8.300 nan 0.000 0.456 77 S N 2.212 118.124 115.700 0.353 0.000 2.603 77 S HA 0.202 4.672 4.470 -0.000 0.000 0.268 77 S C 1.156 175.885 174.600 0.215 0.000 1.317 77 S CA -0.574 57.812 58.200 0.310 0.000 1.012 77 S CB 0.856 64.168 63.200 0.187 0.000 0.926 77 S HN 0.698 nan 8.310 nan 0.000 0.539 78 I N 2.000 122.734 120.570 0.273 0.000 2.248 78 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 78 I C 2.456 178.485 176.117 -0.147 0.000 1.107 78 I CA 1.863 63.182 61.300 0.031 0.000 1.373 78 I CB -0.661 37.412 38.000 0.121 0.000 1.055 78 I HN 0.861 nan 8.210 nan 0.000 0.418 79 Q N -0.599 119.178 119.800 -0.039 0.000 2.119 79 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 79 Q C 2.286 178.209 176.000 -0.128 0.000 0.972 79 Q CA 1.794 57.560 55.803 -0.063 0.000 0.847 79 Q CB -0.445 28.295 28.738 0.003 0.000 0.903 79 Q HN 0.468 nan 8.270 nan 0.000 0.433 80 V N 1.419 121.258 119.914 -0.125 0.000 2.295 80 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 80 V C 2.263 178.118 176.094 -0.397 0.000 1.049 80 V CA 1.319 63.495 62.300 -0.206 0.000 1.024 80 V CB -0.493 31.261 31.823 -0.115 0.000 0.648 80 V HN 0.371 nan 8.190 nan 0.000 0.447 81 I N 0.164 120.439 120.570 -0.492 0.000 2.118 81 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 81 I C 2.750 178.573 176.117 -0.488 0.000 1.070 81 I CA 2.317 63.230 61.300 -0.645 0.000 1.327 81 I CB -1.273 36.192 38.000 -0.890 0.000 1.034 81 I HN 0.419 nan 8.210 nan 0.000 0.405 82 S N 1.217 116.696 115.700 -0.370 0.000 2.359 82 S HA -0.224 4.246 4.470 -0.000 0.000 0.223 82 S C 1.739 176.210 174.600 -0.215 0.000 1.039 82 S CA 2.047 60.096 58.200 -0.251 0.000 1.042 82 S CB -0.285 62.815 63.200 -0.167 0.000 0.915 82 S HN 0.422 nan 8.310 nan 0.000 0.439 83 N N 1.368 119.940 118.700 -0.214 0.000 2.364 83 N HA 0.068 4.808 4.740 -0.000 0.000 0.183 83 N C 1.564 176.857 175.510 -0.362 0.000 1.022 83 N CA 1.095 54.036 53.050 -0.182 0.000 0.883 83 N CB -0.599 37.812 38.487 -0.125 0.000 0.965 83 N HN 0.522 nan 8.380 nan 0.000 0.438 84 A N 0.379 122.876 122.820 -0.539 0.000 1.874 84 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 84 A C 2.148 179.545 177.584 -0.311 0.000 1.189 84 A CA 0.594 52.149 52.037 -0.803 0.000 0.615 84 A CB -0.623 17.696 19.000 -1.136 0.000 0.830 84 A HN 0.205 nan 8.150 nan 0.000 0.443 85 L N -0.438 120.668 121.223 -0.195 0.000 2.187 85 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 85 L C 2.383 179.325 176.870 0.120 0.000 1.100 85 L CA 1.351 56.207 54.840 0.027 0.000 0.765 85 L CB -0.347 41.668 42.059 -0.074 0.000 0.904 85 L HN 0.362 nan 8.230 nan 0.000 0.437 86 K N -0.825 119.603 120.400 0.047 0.000 2.211 86 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 86 K C 2.007 178.719 176.600 0.188 0.000 1.050 86 K CA 0.836 57.185 56.287 0.103 0.000 0.945 86 K CB -0.107 32.438 32.500 0.075 0.000 0.732 86 K HN 0.058 nan 8.250 nan 0.000 0.451 87 F N 0.012 119.898 119.950 -0.107 0.000 2.111 87 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 87 F C 1.015 176.474 175.800 -0.567 0.000 1.088 87 F CA 1.079 58.833 58.000 -0.411 0.000 1.243 87 F CB -0.741 37.920 39.000 -0.565 0.000 0.996 87 F HN 0.144 nan 8.300 nan 0.000 0.483 88 W N -0.294 121.135 121.300 0.215 0.000 2.616 88 W HA 0.546 5.206 4.660 -0.000 0.000 0.419 88 W C 1.196 177.739 176.519 0.040 0.000 0.835 88 W CA -0.182 57.217 57.345 0.091 0.000 2.483 88 W CB -0.386 29.099 29.460 0.042 0.000 1.289 88 W HN 0.142 nan 8.180 nan 0.000 0.755 89 G N 1.962 110.859 108.800 0.162 0.000 2.386 89 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.295 89 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.295 89 G C -0.507 174.450 174.900 0.096 0.000 0.979 89 G CA 0.110 45.272 45.100 0.103 0.000 1.193 89 G HN 0.374 nan 8.290 nan 0.000 0.508 90 L N -0.727 120.552 121.223 0.094 0.000 2.381 90 L HA 0.731 5.071 4.340 -0.000 0.000 0.268 90 L C 0.100 176.980 176.870 0.016 0.000 0.997 90 L CA -0.913 53.955 54.840 0.047 0.000 0.818 90 L CB 2.356 44.441 42.059 0.043 0.000 1.310 90 L HN 0.343 nan 8.230 nan 0.000 0.416 91 E N 2.186 122.385 120.200 -0.002 0.000 2.299 91 E HA 0.550 4.900 4.350 -0.000 0.000 0.265 91 E C -1.643 174.943 176.600 -0.022 0.000 0.911 91 E CA -0.813 55.583 56.400 -0.006 0.000 0.789 91 E CB 3.191 32.900 29.700 0.014 0.000 1.246 91 E HN 0.527 nan 8.360 nan 0.000 0.427 92 I N 4.686 125.244 120.570 -0.021 0.000 2.382 92 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 92 I C -1.357 174.802 176.117 0.070 0.000 1.002 92 I CA -0.746 60.547 61.300 -0.012 0.000 1.135 92 I CB 0.653 38.583 38.000 -0.117 0.000 1.288 92 I HN 0.434 nan 8.210 nan 0.000 0.448 93 I N 6.791 127.414 120.570 0.089 0.000 2.465 93 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 93 I C 0.032 176.220 176.117 0.119 0.000 1.014 93 I CA -0.604 60.757 61.300 0.102 0.000 1.093 93 I CB 1.412 39.409 38.000 -0.005 0.000 1.267 93 I HN 0.571 nan 8.210 nan 0.000 0.431 94 H N 3.920 123.068 119.070 0.130 0.000 2.948 94 H HA -0.045 4.511 4.556 -0.000 0.000 0.351 94 H C 0.645 175.982 175.328 0.016 0.000 1.079 94 H CA 0.872 56.893 56.048 -0.045 0.000 1.407 94 H CB 0.938 30.672 29.762 -0.046 0.000 1.373 94 H HN 0.534 nan 8.280 nan 0.000 0.605 95 F N 1.261 121.160 119.950 -0.085 0.000 2.367 95 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 95 F C 1.050 176.901 175.800 0.085 0.000 1.094 95 F CA 0.305 58.305 58.000 -0.001 0.000 1.409 95 F CB 0.365 39.324 39.000 -0.068 0.000 1.064 95 F HN 0.538 nan 8.300 nan 0.000 0.528 96 N N 1.482 120.198 118.700 0.028 0.000 2.375 96 N HA -0.051 4.689 4.740 -0.000 0.000 0.220 96 N C -0.688 174.812 175.510 -0.016 0.000 1.170 96 N CA 0.071 53.080 53.050 -0.068 0.000 0.833 96 N CB -0.684 37.770 38.487 -0.056 0.000 1.069 96 N HN 0.214 nan 8.380 nan 0.000 0.479 97 N N 1.880 120.620 118.700 0.066 0.000 2.470 97 N HA 0.128 4.868 4.740 -0.000 0.000 0.268 97 N C -1.523 174.031 175.510 0.073 0.000 1.136 97 N CA -1.576 51.535 53.050 0.102 0.000 0.961 97 N CB 1.407 40.008 38.487 0.191 0.000 1.067 97 N HN -0.076 nan 8.380 nan 0.000 0.468 98 P HA -0.207 nan 4.420 nan 0.000 0.210 98 P C 0.888 178.209 177.300 0.035 0.000 1.185 98 P CA 1.269 64.377 63.100 0.013 0.000 0.924 98 P CB 0.119 31.823 31.700 0.007 0.000 0.786 99 E N -1.830 118.407 120.200 0.062 0.000 2.114 99 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 99 E C 2.049 178.712 176.600 0.103 0.000 1.008 99 E CA 1.270 57.714 56.400 0.074 0.000 0.810 99 E CB -0.556 29.197 29.700 0.088 0.000 0.739 99 E HN 0.187 nan 8.360 nan 0.000 0.456 100 Y N 0.919 121.236 120.300 0.029 0.000 2.130 100 Y HA -0.147 4.403 4.550 -0.000 0.000 0.287 100 Y C 2.253 178.161 175.900 0.014 0.000 1.124 100 Y CA 2.098 60.224 58.100 0.044 0.000 1.118 100 Y CB -0.381 38.129 38.460 0.084 0.000 0.994 100 Y HN 0.019 nan 8.280 nan 0.000 0.497 101 Q N 0.284 120.025 119.800 -0.099 0.000 2.515 101 Q HA -0.086 4.253 4.340 -0.000 0.000 0.212 101 Q C 1.713 177.612 176.000 -0.168 0.000 0.970 101 Q CA 0.593 56.256 55.803 -0.234 0.000 0.941 101 Q CB 0.016 28.637 28.738 -0.195 0.000 0.998 101 Q HN 0.456 nan 8.270 nan 0.000 0.518 102 K N -0.195 120.140 120.400 -0.110 0.000 2.103 102 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 102 K C 1.496 178.040 176.600 -0.092 0.000 1.052 102 K CA 0.696 56.937 56.287 -0.077 0.000 0.945 102 K CB 0.138 32.616 32.500 -0.037 0.000 0.722 102 K HN 0.278 nan 8.250 nan 0.000 0.443 103 L N 0.627 121.773 121.223 -0.129 0.000 2.633 103 L HA -0.001 4.339 4.340 -0.000 0.000 0.235 103 L C 0.979 177.754 176.870 -0.158 0.000 1.163 103 L CA 0.278 55.040 54.840 -0.130 0.000 0.859 103 L CB -0.718 41.256 42.059 -0.143 0.000 0.973 103 L HN 0.373 nan 8.230 nan 0.000 0.451 104 G N 1.425 110.117 108.800 -0.180 0.000 2.439 104 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.305 104 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.305 104 G C 0.409 175.232 174.900 -0.129 0.000 0.966 104 G CA 0.107 45.118 45.100 -0.147 0.000 0.890 104 G HN 0.422 nan 8.290 nan 0.000 0.513 105 I N 1.498 121.940 120.570 -0.214 0.000 2.668 105 I HA 0.032 4.202 4.170 -0.000 0.000 0.285 105 I C 0.789 176.927 176.117 0.036 0.000 1.168 105 I CA -0.214 61.028 61.300 -0.097 0.000 1.424 105 I CB 0.410 38.325 38.000 -0.141 0.000 1.377 105 I HN 0.346 nan 8.210 nan 0.000 0.560 106 D N 8.389 128.838 120.400 0.083 0.000 2.434 106 D HA 0.013 4.653 4.640 -0.000 0.000 0.252 106 D C -2.020 174.416 176.300 0.227 0.000 1.185 106 D CA -1.559 52.520 54.000 0.131 0.000 0.886 106 D CB 1.036 41.902 40.800 0.109 0.000 1.148 106 D HN 0.252 nan 8.370 nan 0.000 0.483 107 P HA -0.115 nan 4.420 nan 0.000 0.218 107 P C 1.436 178.909 177.300 0.288 0.000 1.148 107 P CA 0.295 63.591 63.100 0.327 0.000 0.822 107 P CB 0.053 31.826 31.700 0.122 0.000 0.784 108 I N -1.089 119.598 120.570 0.194 0.000 3.164 108 I HA -0.128 4.042 4.170 -0.000 0.000 0.278 108 I C 1.266 177.714 176.117 0.550 0.000 1.320 108 I CA 1.346 62.800 61.300 0.257 0.000 1.422 108 I CB -0.889 37.219 38.000 0.179 0.000 1.066 108 I HN -0.138 nan 8.210 nan 0.000 0.503 109 N N -1.054 117.922 118.700 0.459 0.000 2.210 109 N HA 0.053 4.793 4.740 -0.000 0.000 0.203 109 N C 0.661 176.374 175.510 0.337 0.000 1.175 109 N CA -0.108 53.159 53.050 0.361 0.000 0.894 109 N CB 0.359 38.978 38.487 0.220 0.000 1.041 109 N HN 0.126 nan 8.380 nan 0.000 0.506 110 E N 0.390 120.865 120.200 0.459 0.000 2.470 110 E HA -0.018 4.332 4.350 -0.000 0.000 0.258 110 E C 0.579 177.257 176.600 0.131 0.000 1.295 110 E CA 0.357 56.926 56.400 0.281 0.000 1.032 110 E CB 0.575 30.396 29.700 0.201 0.000 0.980 110 E HN 0.237 nan 8.360 nan 0.000 0.500 111 R N -0.689 119.752 120.500 -0.098 0.000 2.167 111 R HA 0.064 4.404 4.340 -0.000 0.000 0.201 111 R C 0.129 176.234 176.300 -0.324 0.000 1.024 111 R CA 0.545 56.480 56.100 -0.275 0.000 1.053 111 R CB 0.444 30.606 30.300 -0.230 0.000 0.987 111 R HN 0.499 nan 8.270 nan 0.000 0.493 112 S N -0.984 114.538 115.700 -0.297 0.000 2.537 112 S HA 0.542 5.012 4.470 -0.000 0.000 0.271 112 S C -1.184 173.140 174.600 -0.461 0.000 1.148 112 S CA -0.958 57.119 58.200 -0.205 0.000 0.868 112 S CB 1.526 64.622 63.200 -0.172 0.000 1.115 112 S HN -0.011 nan 8.310 nan 0.000 0.461 113 F N 0.573 120.607 119.950 0.142 0.000 2.565 113 F HA 0.664 5.191 4.527 -0.000 0.000 0.313 113 F C -0.350 175.440 175.800 -0.016 0.000 1.091 113 F CA -0.929 57.087 58.000 0.025 0.000 0.915 113 F CB 1.636 40.601 39.000 -0.059 0.000 1.208 113 F HN 0.520 nan 8.300 nan 0.000 0.453 114 I N 2.635 123.320 120.570 0.191 0.000 2.406 114 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 114 I C -1.054 175.157 176.117 0.157 0.000 0.999 114 I CA -0.394 60.960 61.300 0.090 0.000 1.124 114 I CB 1.474 39.506 38.000 0.053 0.000 1.289 114 I HN 0.532 nan 8.210 nan 0.000 0.441 115 C N 4.278 123.524 119.300 -0.091 0.000 2.529 115 C HA 0.481 4.941 4.460 -0.000 0.000 0.329 115 C C 0.117 175.193 174.990 0.144 0.000 1.194 115 C CA -0.717 58.271 59.018 -0.051 0.000 1.779 115 C CB 1.516 28.998 27.740 -0.430 0.000 2.322 115 C HN 0.688 nan 8.230 nan 0.000 0.500 116 N N 1.119 119.948 118.700 0.215 0.000 2.682 116 N HA 0.223 4.963 4.740 -0.000 0.000 0.252 116 N C -1.670 173.974 175.510 0.223 0.000 1.081 116 N CA -0.216 52.859 53.050 0.043 0.000 0.844 116 N CB 0.408 38.745 38.487 -0.251 0.000 1.167 116 N HN 0.817 nan 8.380 nan 0.000 0.523 117 Y N 2.690 123.091 120.300 0.169 0.000 2.328 117 Y HA 0.235 4.785 4.550 -0.000 0.000 0.337 117 Y C 0.627 176.491 175.900 -0.060 0.000 1.008 117 Y CA -0.547 57.523 58.100 -0.051 0.000 1.129 117 Y CB 0.724 39.209 38.460 0.041 0.000 1.185 117 Y HN 0.440 nan 8.280 nan 0.000 0.476 118 K N 5.803 126.141 120.400 -0.103 0.000 3.356 118 K HA -0.350 3.970 4.320 -0.000 0.000 0.270 118 K C -0.251 176.477 176.600 0.214 0.000 0.901 118 K CA 1.436 57.843 56.287 0.201 0.000 0.688 118 K CB -0.896 31.737 32.500 0.221 0.000 1.460 118 K HN 0.927 nan 8.250 nan 0.000 0.458 119 Q N -0.964 118.922 119.800 0.142 0.000 2.463 119 Q HA -0.272 4.068 4.340 -0.000 0.000 0.299 119 Q C -0.588 175.371 176.000 -0.068 0.000 1.353 119 Q CA 1.056 56.866 55.803 0.011 0.000 0.828 119 Q CB -1.184 27.660 28.738 0.177 0.000 1.157 119 Q HN 0.634 nan 8.270 nan 0.000 0.436 120 H N -1.151 117.827 119.070 -0.155 0.000 3.018 120 H HA 0.250 4.806 4.556 -0.000 0.000 0.334 120 H C -1.121 174.251 175.328 0.074 0.000 0.983 120 H CA -0.673 55.333 56.048 -0.070 0.000 1.363 120 H CB 0.694 30.481 29.762 0.041 0.000 1.668 120 H HN 0.212 nan 8.280 nan 0.000 0.513 121 W N 6.550 127.696 121.300 -0.257 0.000 2.261 121 W HA 0.336 4.996 4.660 -0.000 0.000 0.323 121 W C -0.278 176.163 176.519 -0.130 0.000 1.243 121 W CA -0.453 56.815 57.345 -0.128 0.000 1.210 121 W CB 0.486 29.874 29.460 -0.119 0.000 1.149 121 W HN 0.422 nan 8.180 nan 0.000 0.562 122 F N -0.596 119.421 119.950 0.112 0.000 2.693 122 F HA 0.708 5.235 4.527 -0.000 0.000 0.309 122 F C -0.914 175.001 175.800 0.191 0.000 1.129 122 F CA -1.742 56.327 58.000 0.115 0.000 0.948 122 F CB 0.790 39.877 39.000 0.146 0.000 1.315 122 F HN 0.008 nan 8.300 nan 0.000 0.447 123 T N 3.016 117.692 114.554 0.204 0.000 2.823 123 T HA 0.713 5.063 4.350 -0.000 0.000 0.279 123 T C -0.542 174.292 174.700 0.224 0.000 0.998 123 T CA -0.425 61.751 62.100 0.126 0.000 0.994 123 T CB 1.128 70.080 68.868 0.139 0.000 0.960 123 T HN 0.558 nan 8.240 nan 0.000 0.448 124 I N 3.296 123.996 120.570 0.218 0.000 2.420 124 I HA 0.472 4.642 4.170 -0.000 0.000 0.282 124 I C 0.125 176.502 176.117 0.433 0.000 1.019 124 I CA -0.714 60.808 61.300 0.370 0.000 1.130 124 I CB 1.215 39.441 38.000 0.378 0.000 1.262 124 I HN 0.287 nan 8.210 nan 0.000 0.454 125 R N 5.790 126.496 120.500 0.344 0.000 2.589 125 R HA 0.476 4.816 4.340 -0.000 0.000 0.293 125 R C -0.687 175.530 176.300 -0.140 0.000 0.963 125 R CA -0.797 55.314 56.100 0.018 0.000 0.905 125 R CB 1.889 32.058 30.300 -0.219 0.000 1.144 125 R HN 0.505 nan 8.270 nan 0.000 0.459 126 K N 3.555 123.501 120.400 -0.756 0.000 2.143 126 K HA 0.195 4.515 4.320 -0.000 0.000 0.272 126 K C -1.364 174.794 176.600 -0.737 0.000 1.001 126 K CA -0.317 55.369 56.287 -1.001 0.000 0.915 126 K CB 0.653 32.061 32.500 -1.820 0.000 1.047 126 K HN 0.447 nan 8.250 nan 0.000 0.458 127 F N 3.816 123.659 119.950 -0.178 0.000 2.449 127 F HA 0.256 4.783 4.527 -0.000 0.000 0.344 127 F C 0.979 176.700 175.800 -0.132 0.000 1.180 127 F CA 0.266 58.205 58.000 -0.102 0.000 1.209 127 F CB 1.156 40.147 39.000 -0.015 0.000 1.440 127 F HN 1.031 nan 8.300 nan 0.000 0.526 128 G N 2.064 110.803 108.800 -0.102 0.000 2.595 128 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.297 128 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.297 128 G C 1.298 176.101 174.900 -0.162 0.000 1.181 128 G CA 0.399 45.427 45.100 -0.119 0.000 0.963 128 G HN 0.451 nan 8.290 nan 0.000 0.541 129 K N 1.339 121.594 120.400 -0.241 0.000 2.432 129 K HA 0.070 4.390 4.320 -0.000 0.000 0.196 129 K C 0.246 176.783 176.600 -0.104 0.000 1.038 129 K CA 0.901 57.028 56.287 -0.267 0.000 0.986 129 K CB 0.016 32.260 32.500 -0.426 0.000 0.782 129 K HN 0.598 nan 8.250 nan 0.000 0.485 130 H N -1.448 117.683 119.070 0.103 0.000 2.600 130 H HA 0.191 4.747 4.556 -0.000 0.000 0.357 130 H C -1.209 174.225 175.328 0.177 0.000 1.106 130 H CA -1.190 54.954 56.048 0.160 0.000 1.193 130 H CB 0.443 30.352 29.762 0.245 0.000 1.594 130 H HN -0.008 nan 8.280 nan 0.000 0.526 131 W N 2.298 123.728 121.300 0.217 0.000 2.351 131 W HA 0.416 5.076 4.660 -0.000 0.000 0.311 131 W C -0.578 175.956 176.519 0.025 0.000 1.168 131 W CA -0.267 57.188 57.345 0.182 0.000 1.200 131 W CB 0.711 30.238 29.460 0.112 0.000 1.221 131 W HN 0.340 nan 8.180 nan 0.000 0.519 132 F N 2.911 123.155 119.950 0.490 0.000 2.532 132 F HA 0.245 4.772 4.527 -0.000 0.000 0.321 132 F C 0.208 176.204 175.800 0.326 0.000 1.089 132 F CA -1.071 57.143 58.000 0.356 0.000 0.926 132 F CB 1.453 40.669 39.000 0.361 0.000 1.168 132 F HN 0.169 nan 8.300 nan 0.000 0.459 133 N N 3.264 122.173 118.700 0.347 0.000 2.426 133 N HA 0.377 5.117 4.740 -0.000 0.000 0.275 133 N C -0.654 175.029 175.510 0.289 0.000 1.019 133 N CA -0.152 53.066 53.050 0.280 0.000 0.941 133 N CB 0.776 39.323 38.487 0.099 0.000 1.123 133 N HN 0.661 nan 8.380 nan 0.000 0.486 134 L N 1.982 123.419 121.223 0.357 0.000 3.218 134 L HA 0.302 4.642 4.340 -0.000 0.000 0.279 134 L C 0.483 177.619 176.870 0.443 0.000 1.287 134 L CA -0.592 54.467 54.840 0.366 0.000 1.024 134 L CB -0.356 41.932 42.059 0.381 0.000 1.409 134 L HN 0.475 nan 8.230 nan 0.000 0.580 135 N N 1.263 120.208 118.700 0.408 0.000 2.365 135 N HA -0.114 4.626 4.740 -0.000 0.000 0.265 135 N C 1.311 177.005 175.510 0.307 0.000 1.288 135 N CA 0.558 53.817 53.050 0.349 0.000 0.869 135 N CB 1.112 39.621 38.487 0.037 0.000 1.071 135 N HN 0.319 nan 8.380 nan 0.000 0.480 136 S N 3.284 119.126 115.700 0.237 0.000 2.507 136 S HA -0.059 4.410 4.470 -0.000 0.000 0.235 136 S C 1.538 176.137 174.600 -0.001 0.000 0.988 136 S CA 0.438 58.648 58.200 0.017 0.000 0.944 136 S CB -0.147 63.033 63.200 -0.033 0.000 0.762 136 S HN 0.614 nan 8.310 nan 0.000 0.526 137 L N 1.041 122.304 121.223 0.067 0.000 2.645 137 L HA 0.394 4.734 4.340 -0.000 0.000 0.234 137 L C 0.138 176.984 176.870 -0.041 0.000 1.165 137 L CA -0.082 54.734 54.840 -0.040 0.000 0.944 137 L CB -0.335 41.626 42.059 -0.163 0.000 1.149 137 L HN 0.263 nan 8.230 nan 0.000 0.446 138 L N -1.317 119.933 121.223 0.044 0.000 2.332 138 L HA 0.471 4.811 4.340 -0.000 0.000 0.269 138 L C 1.386 178.309 176.870 0.088 0.000 1.016 138 L CA -0.397 54.464 54.840 0.035 0.000 0.809 138 L CB 1.482 43.551 42.059 0.017 0.000 1.280 138 L HN -0.059 nan 8.230 nan 0.000 0.447 139 A N 0.822 123.653 122.820 0.018 0.000 2.066 139 A HA 0.406 4.726 4.320 -0.000 0.000 0.218 139 A C 0.818 178.418 177.584 0.027 0.000 1.157 139 A CA 1.133 53.181 52.037 0.018 0.000 0.670 139 A CB -0.269 18.722 19.000 -0.014 0.000 0.804 139 A HN 0.875 nan 8.150 nan 0.000 0.453 140 G N -2.136 106.616 108.800 -0.080 0.000 2.451 140 G HA2 0.453 4.413 3.960 -0.000 0.000 0.292 140 G HA3 0.453 4.413 3.960 -0.000 0.000 0.292 140 G C -3.532 171.066 174.900 -0.503 0.000 1.427 140 G CA -0.813 44.102 45.100 -0.309 0.000 0.792 140 G HN -0.151 nan 8.290 nan 0.000 0.498 141 P HA 0.182 nan 4.420 nan 0.000 0.266 141 P C -0.211 177.186 177.300 0.162 0.000 1.419 141 P CA 0.122 63.112 63.100 -0.185 0.000 1.112 141 P CB 0.451 32.055 31.700 -0.159 0.000 1.438 142 E N 3.255 123.494 120.200 0.065 0.000 2.299 142 E HA 0.070 4.420 4.350 -0.000 0.000 0.272 142 E C -0.257 176.329 176.600 -0.023 0.000 1.043 142 E CA -0.670 55.750 56.400 0.033 0.000 0.895 142 E CB 0.423 30.095 29.700 -0.047 0.000 1.011 142 E HN 0.203 nan 8.360 nan 0.000 0.432 143 L N 5.782 126.887 121.223 -0.197 0.000 2.439 143 L HA 0.290 4.629 4.340 -0.000 0.000 0.269 143 L C -0.944 175.706 176.870 -0.367 0.000 1.179 143 L CA 0.092 54.516 54.840 -0.694 0.000 0.828 143 L CB 0.696 42.335 42.059 -0.700 0.000 1.106 143 L HN 0.436 nan 8.230 nan 0.000 0.467 144 I N 3.455 123.825 120.570 -0.332 0.000 2.569 144 I HA 0.283 4.452 4.170 -0.000 0.000 0.290 144 I C -0.105 175.971 176.117 -0.069 0.000 1.088 144 I CA -0.413 60.791 61.300 -0.160 0.000 1.047 144 I CB 1.697 39.615 38.000 -0.136 0.000 1.237 144 I HN 0.804 nan 8.210 nan 0.000 0.421 145 S N 2.967 118.638 115.700 -0.049 0.000 2.603 145 S HA 0.173 4.643 4.470 -0.000 0.000 0.268 145 S C 0.656 175.292 174.600 0.061 0.000 1.317 145 S CA -0.295 57.911 58.200 0.011 0.000 1.012 145 S CB 1.202 64.397 63.200 -0.008 0.000 0.926 145 S HN 0.540 nan 8.310 nan 0.000 0.539 146 D N 1.366 121.839 120.400 0.123 0.000 2.228 146 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 146 D C 2.034 178.365 176.300 0.052 0.000 0.988 146 D CA 2.069 56.146 54.000 0.128 0.000 0.864 146 D CB -0.654 40.248 40.800 0.170 0.000 0.928 146 D HN 0.867 nan 8.370 nan 0.000 0.469 147 T N -2.880 111.698 114.554 0.041 0.000 3.009 147 T HA -0.027 4.323 4.350 -0.000 0.000 0.258 147 T C 2.187 176.898 174.700 0.018 0.000 1.063 147 T CA 0.258 62.374 62.100 0.027 0.000 1.139 147 T CB -0.645 68.238 68.868 0.026 0.000 0.890 147 T HN 0.122 nan 8.240 nan 0.000 0.471 148 C N 0.892 120.199 119.300 0.011 0.000 2.472 148 C HA 0.355 4.815 4.460 -0.000 0.000 0.278 148 C C 2.335 177.343 174.990 0.030 0.000 1.447 148 C CA -0.068 58.958 59.018 0.013 0.000 1.773 148 C CB -1.469 26.262 27.740 -0.016 0.000 1.793 148 C HN 0.544 nan 8.230 nan 0.000 0.544 149 L N 1.414 122.635 121.223 -0.003 0.000 2.200 149 L HA 0.311 4.651 4.340 -0.000 0.000 0.200 149 L C 2.549 179.402 176.870 -0.028 0.000 1.072 149 L CA 1.986 56.807 54.840 -0.031 0.000 0.787 149 L CB -1.036 40.897 42.059 -0.209 0.000 0.957 149 L HN 0.126 nan 8.230 nan 0.000 0.459 150 A N 0.047 122.842 122.820 -0.041 0.000 1.997 150 A HA -0.292 4.028 4.320 -0.000 0.000 0.221 150 A C 2.187 179.768 177.584 -0.005 0.000 1.172 150 A CA 2.138 54.160 52.037 -0.025 0.000 0.645 150 A CB -0.969 18.033 19.000 0.002 0.000 0.813 150 A HN 0.649 nan 8.150 nan 0.000 0.454 151 N N -1.204 117.509 118.700 0.021 0.000 2.148 151 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 151 N C 1.568 177.104 175.510 0.044 0.000 1.031 151 N CA 1.589 54.659 53.050 0.033 0.000 0.848 151 N CB -0.440 38.076 38.487 0.048 0.000 1.005 151 N HN 0.445 nan 8.380 nan 0.000 0.427 152 F N 1.292 121.205 119.950 -0.061 0.000 2.084 152 F HA -0.093 4.434 4.527 -0.000 0.000 0.296 152 F C 2.148 177.902 175.800 -0.077 0.000 1.111 152 F CA 0.847 58.815 58.000 -0.054 0.000 1.224 152 F CB -0.626 38.343 39.000 -0.051 0.000 0.991 152 F HN 0.050 nan 8.300 nan 0.000 0.471 153 L N 1.212 122.359 121.223 -0.126 0.000 2.079 153 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 153 L C 2.376 179.056 176.870 -0.315 0.000 1.081 153 L CA 2.025 56.661 54.840 -0.340 0.000 0.752 153 L CB -1.593 40.230 42.059 -0.393 0.000 0.896 153 L HN 0.245 nan 8.230 nan 0.000 0.433 154 A N -0.334 122.382 122.820 -0.174 0.000 1.933 154 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 154 A C 2.504 180.011 177.584 -0.127 0.000 1.175 154 A CA 1.587 53.574 52.037 -0.083 0.000 0.628 154 A CB -0.659 18.318 19.000 -0.037 0.000 0.814 154 A HN 0.551 nan 8.150 nan 0.000 0.444 155 R N -0.379 119.991 120.500 -0.217 0.000 2.096 155 R HA -0.111 4.229 4.340 -0.000 0.000 0.240 155 R C 1.628 177.814 176.300 -0.190 0.000 1.139 155 R CA 1.908 57.882 56.100 -0.209 0.000 0.952 155 R CB -0.391 29.735 30.300 -0.288 0.000 0.854 155 R HN 0.487 nan 8.270 nan 0.000 0.436 156 L N 0.531 121.577 121.223 -0.294 0.000 2.554 156 L HA -0.018 4.322 4.340 -0.000 0.000 0.226 156 L C 2.446 179.286 176.870 -0.051 0.000 1.137 156 L CA 0.325 55.073 54.840 -0.154 0.000 0.863 156 L CB -0.072 41.873 42.059 -0.190 0.000 0.985 156 L HN 0.393 nan 8.230 nan 0.000 0.451 157 Q N 0.654 120.429 119.800 -0.042 0.000 2.096 157 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 157 Q C 1.256 177.266 176.000 0.017 0.000 0.982 157 Q CA 1.376 57.207 55.803 0.045 0.000 0.850 157 Q CB 0.127 28.913 28.738 0.080 0.000 0.901 157 Q HN 0.632 nan 8.270 nan 0.000 0.422 158 Q N -1.020 118.778 119.800 -0.002 0.000 2.247 158 Q HA 0.086 4.426 4.340 -0.000 0.000 0.184 158 Q C -0.348 175.656 176.000 0.006 0.000 1.067 158 Q CA -0.035 55.763 55.803 -0.009 0.000 1.115 158 Q CB 0.379 29.109 28.738 -0.014 0.000 1.147 158 Q HN 0.303 nan 8.270 nan 0.000 0.599 159 Q N -1.881 117.905 119.800 -0.024 0.000 2.416 159 Q HA -0.355 3.985 4.340 -0.000 0.000 0.235 159 Q C 0.640 176.463 176.000 -0.296 0.000 0.773 159 Q CA 0.676 56.444 55.803 -0.059 0.000 1.286 159 Q CB -2.346 26.505 28.738 0.188 0.000 1.556 159 Q HN 1.016 nan 8.270 nan 0.000 0.650 160 A N -1.837 120.867 122.820 -0.194 0.000 2.617 160 A HA -0.346 3.974 4.320 -0.000 0.000 0.236 160 A C 0.088 177.568 177.584 -0.174 0.000 0.551 160 A CA 1.688 53.592 52.037 -0.221 0.000 1.144 160 A CB -2.200 16.612 19.000 -0.313 0.000 1.384 160 A HN 0.591 nan 8.150 nan 0.000 0.694 161 Y N 2.496 122.749 120.300 -0.079 0.000 2.831 161 Y HA 0.198 4.748 4.550 -0.000 0.000 0.378 161 Y C 1.232 177.109 175.900 -0.039 0.000 1.332 161 Y CA 0.902 58.958 58.100 -0.074 0.000 1.693 161 Y CB -0.400 37.969 38.460 -0.151 0.000 1.191 161 Y HN 0.361 nan 8.280 nan 0.000 0.516 162 S N 2.966 118.735 115.700 0.115 0.000 2.505 162 S HA 0.332 4.802 4.470 -0.000 0.000 0.276 162 S C -0.030 174.510 174.600 -0.099 0.000 1.274 162 S CA -0.805 57.361 58.200 -0.057 0.000 1.053 162 S CB 0.503 63.616 63.200 -0.145 0.000 0.919 162 S HN 0.347 nan 8.310 nan 0.000 0.490 163 V N 5.043 124.835 119.914 -0.204 0.000 2.481 163 V HA 0.488 4.607 4.120 -0.000 0.000 0.286 163 V C -0.670 175.232 176.094 -0.320 0.000 1.042 163 V CA -0.394 61.810 62.300 -0.161 0.000 0.928 163 V CB 0.708 32.352 31.823 -0.299 0.000 0.986 163 V HN 0.699 nan 8.190 nan 0.000 0.462 164 F N 2.976 122.953 119.950 0.046 0.000 2.520 164 F HA 0.583 5.109 4.527 -0.000 0.000 0.322 164 F C 0.083 175.955 175.800 0.119 0.000 1.103 164 F CA -0.807 57.212 58.000 0.031 0.000 0.926 164 F CB 1.893 40.863 39.000 -0.051 0.000 1.154 164 F HN 0.272 nan 8.300 nan 0.000 0.453 165 V N 4.105 124.152 119.914 0.222 0.000 2.644 165 V HA 0.604 4.724 4.120 -0.000 0.000 0.295 165 V C -0.880 175.188 176.094 -0.044 0.000 1.053 165 V CA -0.512 61.823 62.300 0.058 0.000 0.987 165 V CB 1.764 33.532 31.823 -0.091 0.000 1.006 165 V HN 0.525 nan 8.190 nan 0.000 0.472 166 V N 7.472 127.303 119.914 -0.138 0.000 2.328 166 V HA 0.521 4.641 4.120 -0.000 0.000 0.278 166 V C 0.045 176.076 176.094 -0.106 0.000 1.021 166 V CA -0.795 61.441 62.300 -0.106 0.000 0.838 166 V CB 1.303 33.056 31.823 -0.116 0.000 0.999 166 V HN 0.752 nan 8.190 nan 0.000 0.447 167 K N 3.243 123.607 120.400 -0.059 0.000 2.159 167 K HA 0.870 5.190 4.320 -0.000 0.000 0.266 167 K C 0.273 176.864 176.600 -0.016 0.000 0.975 167 K CA 0.017 56.286 56.287 -0.029 0.000 0.865 167 K CB 1.804 34.308 32.500 0.008 0.000 1.087 167 K HN 1.020 nan 8.250 nan 0.000 0.446 168 G N 1.953 110.745 108.800 -0.014 0.000 2.359 168 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.314 168 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.314 168 G C -1.839 173.050 174.900 -0.018 0.000 1.364 168 G CA -0.966 44.133 45.100 -0.002 0.000 0.978 168 G HN 0.384 nan 8.290 nan 0.000 0.615 169 D N 1.158 121.556 120.400 -0.004 0.000 2.347 169 D HA 0.490 5.130 4.640 -0.000 0.000 0.235 169 D C 1.321 177.603 176.300 -0.030 0.000 1.149 169 D CA -0.104 53.884 54.000 -0.019 0.000 0.850 169 D CB 1.012 41.811 40.800 -0.002 0.000 1.061 169 D HN 0.475 nan 8.370 nan 0.000 0.487 170 L N 3.242 124.419 121.223 -0.076 0.000 2.461 170 L HA 0.229 4.569 4.340 -0.000 0.000 0.259 170 L C -1.562 175.238 176.870 -0.115 0.000 1.248 170 L CA -1.353 53.413 54.840 -0.123 0.000 0.823 170 L CB -0.359 41.599 42.059 -0.168 0.000 1.111 170 L HN 0.210 nan 8.230 nan 0.000 0.516 171 P HA 0.128 nan 4.420 nan 0.000 0.278 171 P C -1.272 175.971 177.300 -0.094 0.000 1.266 171 P CA -0.601 62.411 63.100 -0.147 0.000 0.807 171 P CB 0.371 31.899 31.700 -0.287 0.000 1.094 172 D N 0.341 120.712 120.400 -0.049 0.000 2.422 172 D HA 0.008 4.647 4.640 -0.000 0.000 0.263 172 D C 0.506 176.790 176.300 -0.027 0.000 1.334 172 D CA 0.089 54.072 54.000 -0.030 0.000 1.105 172 D CB -0.963 39.828 40.800 -0.015 0.000 1.107 172 D HN 0.307 nan 8.370 nan 0.000 0.522 173 C N 2.398 121.686 119.300 -0.020 0.000 2.801 173 C HA -0.006 4.454 4.460 -0.000 0.000 0.376 173 C C 2.039 177.045 174.990 0.026 0.000 1.323 173 C CA -0.297 58.731 59.018 0.016 0.000 2.170 173 C CB 0.372 28.164 27.740 0.086 0.000 2.650 173 C HN 0.608 nan 8.230 nan 0.000 0.736 174 E N 1.119 121.337 120.200 0.031 0.000 2.112 174 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 174 E C 2.260 178.883 176.600 0.038 0.000 0.979 174 E CA 1.320 57.730 56.400 0.016 0.000 0.814 174 E CB -0.292 29.406 29.700 -0.004 0.000 0.762 174 E HN 0.848 nan 8.360 nan 0.000 0.460 175 A N 1.913 124.771 122.820 0.065 0.000 2.019 175 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 175 A C 1.648 179.283 177.584 0.085 0.000 1.164 175 A CA 1.457 53.533 52.037 0.065 0.000 0.644 175 A CB -0.286 18.720 19.000 0.009 0.000 0.805 175 A HN 0.097 nan 8.150 nan 0.000 0.449 176 D N 0.052 120.507 120.400 0.092 0.000 2.123 176 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 176 D C 1.579 177.897 176.300 0.030 0.000 0.992 176 D CA 1.224 55.258 54.000 0.056 0.000 0.833 176 D CB -0.467 40.353 40.800 0.033 0.000 0.954 176 D HN 0.604 nan 8.370 nan 0.000 0.455 177 Q N -0.377 119.438 119.800 0.025 0.000 2.491 177 Q HA 0.015 4.355 4.340 -0.000 0.000 0.214 177 Q C 1.178 177.187 176.000 0.016 0.000 0.970 177 Q CA 0.087 55.899 55.803 0.014 0.000 0.960 177 Q CB 0.320 29.064 28.738 0.009 0.000 0.996 177 Q HN 0.170 nan 8.270 nan 0.000 0.524 178 L N -1.786 119.450 121.223 0.021 0.000 2.713 178 L HA 0.095 4.435 4.340 -0.000 0.000 0.223 178 L C 1.308 178.181 176.870 0.005 0.000 1.040 178 L CA 0.631 55.481 54.840 0.016 0.000 0.894 178 L CB 0.214 42.292 42.059 0.032 0.000 1.361 178 L HN 0.109 nan 8.230 nan 0.000 0.490 179 L N 0.484 121.714 121.223 0.012 0.000 2.450 179 L HA -0.210 4.130 4.340 -0.000 0.000 0.225 179 L C 2.292 179.157 176.870 -0.008 0.000 1.145 179 L CA 0.581 55.421 54.840 -0.000 0.000 0.801 179 L CB -0.799 41.265 42.059 0.009 0.000 0.924 179 L HN 0.450 nan 8.230 nan 0.000 0.447 180 Q N 0.615 120.413 119.800 -0.003 0.000 2.062 180 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 180 Q C 1.382 177.377 176.000 -0.007 0.000 0.996 180 Q CA 1.469 57.269 55.803 -0.005 0.000 0.859 180 Q CB -0.330 28.406 28.738 -0.002 0.000 0.920 180 Q HN 0.517 nan 8.270 nan 0.000 0.415 181 I N 0.000 120.565 120.570 -0.009 0.000 2.984 181 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 181 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 181 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 181 I HN 0.000 nan 8.210 nan 0.000 0.494