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 3hb7_1_G DATA FIRST_RESID 2 DATA SEQUENCE AKHAILVIDX LNDFVGEKAP LRCPGGETII PDLQKIFEWV RGREGDDIHL DATA SEQUENCE VHIQEAHRKN DADFRVRPLH AVKGTWGSDF IPELYPQEDE YIVQKRRHSG DATA SEQUENCE FAHTDLDLYL KEEGIDTVVL TGVWTNVCVR STATDALANA YKVITLSDGT DATA SEQUENCE ASKTEEXHEY GLNDLSIFTK VXTVDQYIQA WE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.739 177.584 0.259 0.000 1.274 2 A CA 0.000 52.139 52.037 0.171 0.000 0.836 2 A CB 0.000 19.072 19.000 0.119 0.000 0.831 3 K N 1.769 122.355 120.400 0.309 0.000 2.482 3 K HA 0.650 4.967 4.320 -0.004 0.000 0.251 3 K C -1.143 175.737 176.600 0.467 0.000 0.936 3 K CA -0.503 55.962 56.287 0.297 0.000 0.791 3 K CB 1.436 34.002 32.500 0.109 0.000 1.213 3 K HN 0.916 nan 8.250 nan 0.000 0.428 4 H N 0.359 119.562 119.070 0.221 0.000 2.679 4 H HA 0.645 5.198 4.556 -0.005 0.000 0.367 4 H C -1.086 174.316 175.328 0.123 0.000 1.162 4 H CA -1.420 54.770 56.048 0.236 0.000 1.181 4 H CB 2.194 32.234 29.762 0.463 0.000 1.693 4 H HN 0.598 nan 8.280 nan 0.000 0.538 5 A N 2.979 125.921 122.820 0.203 0.000 2.330 5 A HA 0.447 4.764 4.320 -0.004 0.000 0.313 5 A C -0.474 177.164 177.584 0.090 0.000 1.124 5 A CA -0.627 51.486 52.037 0.126 0.000 0.774 5 A CB 0.460 19.496 19.000 0.060 0.000 1.198 5 A HN 0.586 nan 8.150 nan 0.000 0.465 6 I N 2.946 123.551 120.570 0.058 0.000 2.395 6 I HA 0.242 4.409 4.170 -0.004 0.000 0.289 6 I C -0.535 175.531 176.117 -0.086 0.000 1.023 6 I CA -0.065 61.223 61.300 -0.019 0.000 1.350 6 I CB 1.035 39.011 38.000 -0.039 0.000 1.409 6 I HN 0.478 nan 8.210 nan 0.000 0.507 7 L N 7.146 128.326 121.223 -0.071 0.000 2.313 7 L HA 0.514 4.851 4.340 -0.004 0.000 0.283 7 L C -0.672 176.166 176.870 -0.052 0.000 1.013 7 L CA -0.901 53.888 54.840 -0.086 0.000 0.816 7 L CB 1.753 43.775 42.059 -0.062 0.000 1.236 7 L HN 0.272 nan 8.230 nan 0.000 0.419 8 V N 4.985 124.858 119.914 -0.069 0.000 2.347 8 V HA 0.413 4.531 4.120 -0.004 0.000 0.280 8 V C 0.043 176.199 176.094 0.103 0.000 1.021 8 V CA -0.278 62.045 62.300 0.040 0.000 0.847 8 V CB 1.688 33.560 31.823 0.081 0.000 0.990 8 V HN 0.523 nan 8.190 nan 0.000 0.444 9 I N 4.802 125.444 120.570 0.120 0.000 2.354 9 I HA 0.461 4.629 4.170 -0.004 0.000 0.286 9 I C -0.163 176.061 176.117 0.180 0.000 1.007 9 I CA -0.084 61.296 61.300 0.134 0.000 1.167 9 I CB 1.034 39.086 38.000 0.087 0.000 1.320 9 I HN 0.635 nan 8.210 nan 0.000 0.458 13 N N 0.312 118.856 118.700 -0.260 0.000 2.166 13 N HA -0.147 4.590 4.740 -0.004 0.000 0.186 13 N C 0.727 176.139 175.510 -0.164 0.000 1.019 13 N CA 1.632 54.531 53.050 -0.251 0.000 0.856 13 N CB 0.031 38.164 38.487 -0.590 0.000 0.993 13 N HN 0.618 nan 8.380 nan 0.000 0.426 14 D N -0.450 119.771 120.400 -0.300 0.000 2.264 14 D HA -0.051 4.587 4.640 -0.004 0.000 0.208 14 D C 1.030 177.165 176.300 -0.276 0.000 0.966 14 D CA 0.634 54.432 54.000 -0.337 0.000 0.864 14 D CB -0.055 40.459 40.800 -0.476 0.000 0.933 14 D HN 0.245 nan 8.370 nan 0.000 0.499 15 F N -0.666 119.327 119.950 0.070 0.000 2.717 15 F HA 0.218 4.743 4.527 -0.004 0.000 0.297 15 F C 0.620 176.470 175.800 0.084 0.000 1.113 15 F CA -0.209 57.856 58.000 0.109 0.000 1.319 15 F CB 0.326 39.418 39.000 0.154 0.000 1.097 15 F HN -0.328 nan 8.300 nan 0.000 0.595 16 V N -0.051 119.977 119.914 0.190 0.000 2.487 16 V HA 0.834 4.952 4.120 -0.004 0.000 0.298 16 V C 0.220 176.363 176.094 0.083 0.000 1.028 16 V CA -0.420 61.955 62.300 0.124 0.000 0.860 16 V CB 0.871 32.758 31.823 0.107 0.000 0.991 16 V HN 0.404 nan 8.190 nan 0.000 0.427 17 G N 3.772 112.613 108.800 0.069 0.000 2.440 17 G HA2 -0.052 3.906 3.960 -0.004 0.000 0.684 17 G HA3 -0.052 3.906 3.960 -0.004 0.000 0.684 17 G C -0.005 174.928 174.900 0.054 0.000 1.309 17 G CA -0.052 45.084 45.100 0.060 0.000 0.931 17 G HN 0.628 nan 8.290 nan 0.000 0.612 18 E N -0.051 120.176 120.200 0.045 0.000 2.110 18 E HA -0.117 4.231 4.350 -0.004 0.000 0.193 18 E C 2.337 178.962 176.600 0.041 0.000 0.988 18 E CA 1.576 57.998 56.400 0.036 0.000 0.804 18 E CB -0.051 29.666 29.700 0.028 0.000 0.745 18 E HN 0.545 nan 8.360 nan 0.000 0.458 19 K N -0.228 120.204 120.400 0.052 0.000 2.374 19 K HA 0.315 4.632 4.320 -0.004 0.000 0.196 19 K C 0.193 176.828 176.600 0.058 0.000 1.023 19 K CA 0.037 56.355 56.287 0.051 0.000 1.103 19 K CB 0.689 33.219 32.500 0.051 0.000 0.848 19 K HN -0.080 nan 8.250 nan 0.000 0.528 20 A N 3.786 126.644 122.820 0.064 0.000 2.520 20 A HA 0.129 4.447 4.320 -0.004 0.000 0.245 20 A C -1.207 176.413 177.584 0.059 0.000 1.072 20 A CA -1.176 50.898 52.037 0.061 0.000 0.761 20 A CB 0.195 19.244 19.000 0.081 0.000 1.004 20 A HN 0.175 nan 8.150 nan 0.000 0.499 21 P HA -0.056 nan 4.420 nan 0.000 0.218 21 P C 0.161 177.496 177.300 0.059 0.000 1.149 21 P CA 1.008 64.128 63.100 0.033 0.000 0.817 21 P CB 0.214 31.919 31.700 0.009 0.000 0.785 22 L N 0.167 121.454 121.223 0.107 0.000 2.637 22 L HA 0.339 4.676 4.340 -0.004 0.000 0.241 22 L C 0.498 177.562 176.870 0.323 0.000 1.398 22 L CA -0.819 54.146 54.840 0.208 0.000 0.895 22 L CB 0.118 42.315 42.059 0.230 0.000 1.183 22 L HN -0.054 nan 8.230 nan 0.000 0.497 23 R N 0.299 120.919 120.500 0.200 0.000 2.570 23 R HA 0.105 4.443 4.340 -0.004 0.000 0.277 23 R C -0.474 175.895 176.300 0.115 0.000 1.039 23 R CA 0.335 56.530 56.100 0.159 0.000 1.065 23 R CB 0.741 31.089 30.300 0.080 0.000 0.964 23 R HN 0.441 nan 8.270 nan 0.000 0.428 24 C N 8.331 127.678 119.300 0.079 0.000 2.294 24 C HA 0.388 4.846 4.460 -0.004 0.000 0.319 24 C C -1.508 173.427 174.990 -0.091 0.000 1.164 24 C CA -2.131 56.824 59.018 -0.105 0.000 1.497 24 C CB 1.156 28.831 27.740 -0.109 0.000 2.061 24 C HN 0.784 nan 8.230 nan 0.000 0.438 25 P HA -0.027 nan 4.420 nan 0.000 0.217 25 P C 1.584 178.823 177.300 -0.101 0.000 1.150 25 P CA 1.421 64.470 63.100 -0.085 0.000 0.832 25 P CB 0.156 31.802 31.700 -0.090 0.000 0.787 26 G N -0.229 108.479 108.800 -0.153 0.000 2.432 26 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.219 26 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.219 26 G C 1.781 176.606 174.900 -0.125 0.000 1.135 26 G CA 0.887 45.886 45.100 -0.168 0.000 0.767 26 G HN 0.351 nan 8.290 nan 0.000 0.550 27 G N 0.680 109.423 108.800 -0.094 0.000 2.442 27 G HA2 -0.143 3.814 3.960 -0.004 0.000 0.219 27 G HA3 -0.143 3.814 3.960 -0.004 0.000 0.219 27 G C 1.589 176.476 174.900 -0.022 0.000 1.141 27 G CA 1.160 46.238 45.100 -0.036 0.000 0.763 27 G HN 0.515 nan 8.290 nan 0.000 0.554 28 E N 0.155 120.339 120.200 -0.026 0.000 2.077 28 E HA -0.094 4.253 4.350 -0.004 0.000 0.193 28 E C 2.890 179.471 176.600 -0.031 0.000 0.989 28 E CA 1.659 58.048 56.400 -0.018 0.000 0.800 28 E CB -0.250 29.442 29.700 -0.013 0.000 0.746 28 E HN 0.557 nan 8.360 nan 0.000 0.452 29 T N 0.557 115.080 114.554 -0.051 0.000 2.833 29 T HA -0.133 4.214 4.350 -0.004 0.000 0.269 29 T C 1.984 176.653 174.700 -0.051 0.000 1.054 29 T CA 1.184 63.251 62.100 -0.055 0.000 1.135 29 T CB -0.560 68.265 68.868 -0.071 0.000 0.869 29 T HN 0.367 nan 8.240 nan 0.000 0.466 30 I N -1.142 119.395 120.570 -0.055 0.000 3.564 30 I HA 0.220 4.388 4.170 -0.004 0.000 0.294 30 I C 1.904 177.999 176.117 -0.036 0.000 1.289 30 I CA 0.303 61.576 61.300 -0.044 0.000 1.325 30 I CB -0.685 37.289 38.000 -0.044 0.000 1.039 30 I HN 0.121 nan 8.210 nan 0.000 0.474 31 I N 2.245 122.792 120.570 -0.038 0.000 2.226 31 I HA -0.126 4.042 4.170 -0.004 0.000 0.245 31 I C -0.226 175.853 176.117 -0.064 0.000 1.100 31 I CA 1.557 62.824 61.300 -0.054 0.000 1.374 31 I CB -1.648 36.328 38.000 -0.041 0.000 1.057 31 I HN 0.248 nan 8.210 nan 0.000 0.413 32 P HA -0.125 nan 4.420 nan 0.000 0.217 32 P C 1.057 178.345 177.300 -0.020 0.000 1.150 32 P CA 1.365 64.447 63.100 -0.030 0.000 0.832 32 P CB -0.026 31.663 31.700 -0.018 0.000 0.787 33 D N -0.563 119.828 120.400 -0.015 0.000 2.117 33 D HA -0.105 4.532 4.640 -0.004 0.000 0.197 33 D C 2.039 178.349 176.300 0.017 0.000 0.987 33 D CA 1.084 55.086 54.000 0.003 0.000 0.829 33 D CB -0.502 40.298 40.800 0.001 0.000 0.961 33 D HN 0.169 nan 8.370 nan 0.000 0.460 34 L N 0.639 121.855 121.223 -0.012 0.000 2.083 34 L HA -0.180 4.157 4.340 -0.004 0.000 0.209 34 L C 2.608 179.413 176.870 -0.109 0.000 1.083 34 L CA 0.995 55.824 54.840 -0.019 0.000 0.752 34 L CB -0.394 41.620 42.059 -0.075 0.000 0.899 34 L HN 0.021 nan 8.230 nan 0.000 0.433 35 Q N -0.033 119.673 119.800 -0.157 0.000 2.124 35 Q HA -0.258 4.079 4.340 -0.004 0.000 0.202 35 Q C 2.268 178.287 176.000 0.032 0.000 0.977 35 Q CA 1.532 57.242 55.803 -0.156 0.000 0.850 35 Q CB -0.062 28.618 28.738 -0.096 0.000 0.901 35 Q HN 0.368 nan 8.270 nan 0.000 0.429 36 K N 0.921 121.358 120.400 0.061 0.000 2.026 36 K HA -0.168 4.150 4.320 -0.004 0.000 0.208 36 K C 1.979 178.709 176.600 0.217 0.000 1.048 36 K CA 1.055 57.412 56.287 0.116 0.000 0.929 36 K CB -0.161 32.383 32.500 0.073 0.000 0.713 36 K HN 0.184 nan 8.250 nan 0.000 0.439 37 I N 0.510 121.226 120.570 0.244 0.000 2.286 37 I HA -0.260 3.907 4.170 -0.004 0.000 0.248 37 I C 1.828 178.238 176.117 0.489 0.000 1.115 37 I CA 1.193 62.715 61.300 0.370 0.000 1.392 37 I CB -0.031 38.154 38.000 0.308 0.000 1.065 37 I HN 0.204 nan 8.210 nan 0.000 0.418 38 F N 0.955 120.988 119.950 0.138 0.000 2.134 38 F HA -0.270 4.255 4.527 -0.004 0.000 0.299 38 F C 2.937 178.793 175.800 0.094 0.000 1.097 38 F CA 1.182 59.241 58.000 0.098 0.000 1.264 38 F CB -0.757 38.287 39.000 0.074 0.000 1.001 38 F HN 0.173 nan 8.300 nan 0.000 0.479 39 E N 0.037 120.428 120.200 0.318 0.000 2.077 39 E HA -0.312 4.036 4.350 -0.004 0.000 0.193 39 E C 1.575 178.285 176.600 0.184 0.000 0.989 39 E CA 1.522 58.044 56.400 0.203 0.000 0.800 39 E CB -1.780 28.023 29.700 0.171 0.000 0.746 39 E HN 0.655 nan 8.360 nan 0.000 0.452 40 W N 0.702 122.043 121.300 0.069 0.000 2.358 40 W HA -0.147 4.510 4.660 -0.005 0.000 0.303 40 W C 2.150 178.664 176.519 -0.009 0.000 1.208 40 W CA 2.121 59.486 57.345 0.034 0.000 1.274 40 W CB -0.316 29.177 29.460 0.055 0.000 1.138 40 W HN 0.132 nan 8.180 nan 0.000 0.515 41 V N 1.485 121.264 119.914 -0.225 0.000 2.358 41 V HA -0.275 3.843 4.120 -0.004 0.000 0.246 41 V C 2.464 178.311 176.094 -0.412 0.000 1.047 41 V CA 2.348 64.306 62.300 -0.570 0.000 1.035 41 V CB -0.894 30.764 31.823 -0.274 0.000 0.658 41 V HN 0.147 nan 8.190 nan 0.000 0.452 42 R N 0.181 120.556 120.500 -0.208 0.000 2.096 42 R HA -0.082 4.256 4.340 -0.004 0.000 0.235 42 R C 2.450 178.653 176.300 -0.161 0.000 1.127 42 R CA 1.380 57.388 56.100 -0.153 0.000 0.968 42 R CB -0.780 29.487 30.300 -0.054 0.000 0.861 42 R HN 0.588 nan 8.270 nan 0.000 0.440 43 G N 0.852 109.557 108.800 -0.159 0.000 2.432 43 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.219 43 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.219 43 G C 0.627 175.403 174.900 -0.208 0.000 1.135 43 G CA -0.077 44.941 45.100 -0.137 0.000 0.767 43 G HN 0.168 nan 8.290 nan 0.000 0.550 44 R N 1.135 121.412 120.500 -0.371 0.000 2.590 44 R HA 0.428 4.765 4.340 -0.004 0.000 0.274 44 R C 0.399 176.535 176.300 -0.274 0.000 1.061 44 R CA 0.345 56.199 56.100 -0.410 0.000 1.081 44 R CB 0.215 30.079 30.300 -0.726 0.000 0.984 44 R HN 0.324 nan 8.270 nan 0.000 0.448 45 E N 1.305 121.385 120.200 -0.200 0.000 2.338 45 E HA 0.449 4.796 4.350 -0.004 0.000 0.272 45 E C 0.559 177.065 176.600 -0.156 0.000 1.029 45 E CA -0.026 56.288 56.400 -0.143 0.000 0.872 45 E CB 0.849 30.495 29.700 -0.090 0.000 1.015 45 E HN 0.935 nan 8.360 nan 0.000 0.417 46 G N 0.936 109.658 108.800 -0.128 0.000 2.685 46 G HA2 -0.044 3.914 3.960 -0.004 0.000 0.387 46 G HA3 -0.044 3.914 3.960 -0.004 0.000 0.387 46 G C -0.131 174.689 174.900 -0.134 0.000 1.324 46 G CA -0.011 45.023 45.100 -0.111 0.000 0.878 46 G HN 0.757 nan 8.290 nan 0.000 0.527 47 D N -0.342 120.007 120.400 -0.085 0.000 2.696 47 D HA 0.321 4.958 4.640 -0.004 0.000 0.269 47 D C 1.312 177.633 176.300 0.036 0.000 1.319 47 D CA -0.096 53.878 54.000 -0.043 0.000 0.826 47 D CB 0.218 41.026 40.800 0.012 0.000 1.086 47 D HN 0.307 nan 8.370 nan 0.000 0.481 48 D N -0.250 120.102 120.400 -0.079 0.000 2.178 48 D HA -0.020 4.618 4.640 -0.004 0.000 0.201 48 D C 0.559 176.810 176.300 -0.082 0.000 0.980 48 D CA 0.977 54.920 54.000 -0.094 0.000 0.842 48 D CB 0.749 41.379 40.800 -0.282 0.000 0.948 48 D HN 0.374 nan 8.370 nan 0.000 0.472 49 I N -0.104 120.383 120.570 -0.138 0.000 2.498 49 I HA 0.226 4.393 4.170 -0.004 0.000 0.290 49 I C -0.253 175.924 176.117 0.101 0.000 1.032 49 I CA -0.603 60.670 61.300 -0.046 0.000 1.073 49 I CB 2.325 40.146 38.000 -0.297 0.000 1.251 49 I HN -0.154 nan 8.210 nan 0.000 0.426 50 H N 5.887 124.931 119.070 -0.043 0.000 2.524 50 H HA 0.532 5.086 4.556 -0.004 0.000 0.353 50 H C -0.943 174.331 175.328 -0.090 0.000 1.136 50 H CA -0.926 55.098 56.048 -0.040 0.000 1.193 50 H CB 2.794 32.594 29.762 0.063 0.000 1.558 50 H HN 0.280 nan 8.280 nan 0.000 0.515 51 L N 3.622 124.787 121.223 -0.097 0.000 2.289 51 L HA 0.351 4.689 4.340 -0.004 0.000 0.285 51 L C -0.646 176.028 176.870 -0.328 0.000 1.049 51 L CA -0.766 53.888 54.840 -0.309 0.000 0.804 51 L CB 1.457 43.200 42.059 -0.526 0.000 1.195 51 L HN 0.283 nan 8.230 nan 0.000 0.428 52 V N 2.888 122.562 119.914 -0.399 0.000 2.588 52 V HA 0.402 4.519 4.120 -0.004 0.000 0.304 52 V C -0.530 175.293 176.094 -0.451 0.000 1.042 52 V CA -0.769 61.334 62.300 -0.329 0.000 0.877 52 V CB 1.859 33.580 31.823 -0.170 0.000 0.996 52 V HN 0.602 nan 8.190 nan 0.000 0.425 53 H N 5.079 124.028 119.070 -0.202 0.000 2.459 53 H HA 0.598 5.151 4.556 -0.004 0.000 0.332 53 H C -0.879 174.430 175.328 -0.032 0.000 1.094 53 H CA -0.379 55.545 56.048 -0.207 0.000 1.224 53 H CB 2.348 31.763 29.762 -0.577 0.000 1.449 53 H HN 0.453 nan 8.280 nan 0.000 0.484 54 I N 3.564 124.251 120.570 0.195 0.000 2.389 54 I HA 0.151 4.318 4.170 -0.004 0.000 0.288 54 I C -0.276 176.008 176.117 0.279 0.000 0.999 54 I CA -0.555 60.849 61.300 0.173 0.000 1.129 54 I CB 1.667 39.708 38.000 0.068 0.000 1.288 54 I HN 0.511 nan 8.210 nan 0.000 0.444 55 Q N 5.435 125.343 119.800 0.179 0.000 2.337 55 Q HA 0.489 4.826 4.340 -0.004 0.000 0.270 55 Q C -1.143 174.881 176.000 0.040 0.000 1.043 55 Q CA -0.936 54.900 55.803 0.054 0.000 0.794 55 Q CB 2.284 30.844 28.738 -0.298 0.000 1.281 55 Q HN 0.451 nan 8.270 nan 0.000 0.446 56 E N 1.371 121.649 120.200 0.130 0.000 2.417 56 E HA 0.229 4.577 4.350 -0.004 0.000 0.261 56 E C -0.751 175.890 176.600 0.068 0.000 1.000 56 E CA 0.249 56.745 56.400 0.160 0.000 0.919 56 E CB 0.858 30.800 29.700 0.404 0.000 0.955 56 E HN 0.653 nan 8.360 nan 0.000 0.455 57 A N 5.480 128.303 122.820 0.005 0.000 3.082 57 A HA 0.195 4.512 4.320 -0.004 0.000 0.328 57 A C -0.575 176.991 177.584 -0.030 0.000 1.089 57 A CA -0.588 51.437 52.037 -0.019 0.000 0.802 57 A CB 0.211 19.172 19.000 -0.064 0.000 1.138 57 A HN 0.630 nan 8.150 nan 0.000 0.474 58 H N 1.180 120.194 119.070 -0.092 0.000 2.671 58 H HA 0.263 4.816 4.556 -0.004 0.000 0.372 58 H C 0.633 175.917 175.328 -0.074 0.000 1.227 58 H CA 0.340 56.310 56.048 -0.129 0.000 1.426 58 H CB 0.966 30.615 29.762 -0.188 0.000 1.480 58 H HN 0.776 nan 8.280 nan 0.000 0.611 59 R N -0.214 120.280 120.500 -0.011 0.000 2.643 59 R HA 0.410 4.748 4.340 -0.004 0.000 0.272 59 R C 0.862 177.207 176.300 0.076 0.000 0.995 59 R CA -0.451 55.652 56.100 0.005 0.000 1.032 59 R CB 0.613 30.883 30.300 -0.050 0.000 1.126 59 R HN 0.565 nan 8.270 nan 0.000 0.505 60 K N 0.744 121.198 120.400 0.091 0.000 2.103 60 K HA -0.173 4.145 4.320 -0.004 0.000 0.207 60 K C 1.651 178.355 176.600 0.174 0.000 1.048 60 K CA 2.235 58.610 56.287 0.147 0.000 0.930 60 K CB -1.643 30.904 32.500 0.078 0.000 0.716 60 K HN 0.853 nan 8.250 nan 0.000 0.444 61 N N 1.820 120.566 118.700 0.076 0.000 2.451 61 N HA 0.132 4.869 4.740 -0.004 0.000 0.264 61 N C -0.126 175.367 175.510 -0.028 0.000 1.167 61 N CA -0.061 53.020 53.050 0.053 0.000 0.898 61 N CB -0.155 38.345 38.487 0.023 0.000 1.176 61 N HN 0.581 nan 8.380 nan 0.000 0.507 62 D N -0.097 120.221 120.400 -0.137 0.000 2.455 62 D HA 0.243 4.881 4.640 -0.004 0.000 0.241 62 D C 1.054 177.162 176.300 -0.320 0.000 1.138 62 D CA 0.249 54.034 54.000 -0.359 0.000 0.877 62 D CB 1.369 41.734 40.800 -0.724 0.000 1.187 62 D HN 0.393 nan 8.370 nan 0.000 0.451 63 A N 3.447 126.138 122.820 -0.214 0.000 2.251 63 A HA -0.059 4.258 4.320 -0.004 0.000 0.209 63 A C 1.576 179.094 177.584 -0.111 0.000 1.187 63 A CA 0.270 52.237 52.037 -0.116 0.000 0.823 63 A CB 0.168 19.118 19.000 -0.085 0.000 0.846 63 A HN 0.491 nan 8.150 nan 0.000 0.486 64 D N -0.502 119.776 120.400 -0.204 0.000 2.144 64 D HA -0.097 4.540 4.640 -0.004 0.000 0.200 64 D C 1.106 177.425 176.300 0.031 0.000 0.978 64 D CA 1.047 54.989 54.000 -0.098 0.000 0.833 64 D CB -0.253 40.528 40.800 -0.031 0.000 0.961 64 D HN 0.401 nan 8.370 nan 0.000 0.470 65 F N 0.545 120.525 119.950 0.050 0.000 2.408 65 F HA -0.035 4.489 4.527 -0.004 0.000 0.300 65 F C 2.673 178.495 175.800 0.037 0.000 1.090 65 F CA 0.826 58.847 58.000 0.034 0.000 1.427 65 F CB -1.252 37.755 39.000 0.013 0.000 1.070 65 F HN -0.012 nan 8.300 nan 0.000 0.549 66 R N 0.361 120.965 120.500 0.174 0.000 2.081 66 R HA -0.082 4.255 4.340 -0.004 0.000 0.235 66 R C 2.272 178.634 176.300 0.103 0.000 1.131 66 R CA 1.846 58.012 56.100 0.111 0.000 0.960 66 R CB -1.735 28.603 30.300 0.063 0.000 0.856 66 R HN 0.253 nan 8.270 nan 0.000 0.436 67 V N -0.497 119.479 119.914 0.104 0.000 2.427 67 V HA 0.135 4.252 4.120 -0.004 0.000 0.248 67 V C 1.752 177.918 176.094 0.119 0.000 1.051 67 V CA 1.981 64.340 62.300 0.099 0.000 1.048 67 V CB -0.893 30.980 31.823 0.084 0.000 0.666 67 V HN 1.031 nan 8.190 nan 0.000 0.456 68 R N -0.726 119.879 120.500 0.175 0.000 2.846 68 R HA 0.717 5.054 4.340 -0.004 0.000 0.263 68 R C -3.139 173.275 176.300 0.191 0.000 1.080 68 R CA -1.625 54.574 56.100 0.165 0.000 0.961 68 R CB -0.351 30.056 30.300 0.179 0.000 1.231 68 R HN 0.117 nan 8.270 nan 0.000 0.465 69 P HA 0.212 nan 4.420 nan 0.000 0.271 69 P C -0.303 177.026 177.300 0.048 0.000 1.218 69 P CA -0.633 62.495 63.100 0.045 0.000 0.780 69 P CB 0.469 32.170 31.700 0.001 0.000 0.901 70 L N 4.693 125.710 121.223 -0.344 0.000 2.540 70 L HA 0.230 4.567 4.340 -0.004 0.000 0.276 70 L C -0.259 176.420 176.870 -0.319 0.000 1.212 70 L CA 0.804 55.036 54.840 -1.013 0.000 0.893 70 L CB -1.330 40.112 42.059 -1.028 0.000 1.138 70 L HN 0.643 nan 8.230 nan 0.000 0.491 71 H N 2.865 121.716 119.070 -0.365 0.000 3.003 71 H HA 0.487 5.040 4.556 -0.005 0.000 0.327 71 H C -0.025 175.236 175.328 -0.112 0.000 1.353 71 H CA -0.643 55.288 56.048 -0.195 0.000 1.142 71 H CB 0.479 30.152 29.762 -0.148 0.000 1.864 71 H HN 1.227 nan 8.280 nan 0.000 0.529 72 A N 0.695 123.409 122.820 -0.178 0.000 2.687 72 A HA -0.121 4.197 4.320 -0.004 0.000 0.299 72 A C -0.125 177.425 177.584 -0.056 0.000 1.497 72 A CA 0.751 52.688 52.037 -0.168 0.000 0.751 72 A CB -2.448 16.470 19.000 -0.137 0.000 1.048 72 A HN 0.590 nan 8.150 nan 0.000 0.464 73 V N 1.396 121.299 119.914 -0.019 0.000 2.614 73 V HA 0.186 4.303 4.120 -0.004 0.000 0.291 73 V C 1.160 177.266 176.094 0.020 0.000 1.049 73 V CA 0.234 62.573 62.300 0.064 0.000 1.038 73 V CB 1.516 33.377 31.823 0.064 0.000 0.980 73 V HN 0.679 nan 8.190 nan 0.000 0.481 74 K N 3.193 123.608 120.400 0.025 0.000 2.484 74 K HA 0.262 4.579 4.320 -0.004 0.000 0.280 74 K C 1.178 177.773 176.600 -0.008 0.000 1.013 74 K CA 0.983 57.263 56.287 -0.012 0.000 1.029 74 K CB 0.057 32.548 32.500 -0.015 0.000 0.902 74 K HN 1.051 nan 8.250 nan 0.000 0.481 75 G N 2.303 111.090 108.800 -0.022 0.000 2.253 75 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.251 75 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.251 75 G C 0.260 175.173 174.900 0.022 0.000 0.998 75 G CA 0.565 45.665 45.100 -0.001 0.000 0.621 75 G HN 0.899 nan 8.290 nan 0.000 0.524 76 T N -2.598 111.967 114.554 0.018 0.000 2.828 76 T HA 0.372 4.719 4.350 -0.004 0.000 0.290 76 T C 1.236 175.985 174.700 0.081 0.000 1.019 76 T CA 0.462 62.597 62.100 0.058 0.000 1.031 76 T CB 1.284 70.177 68.868 0.042 0.000 1.001 76 T HN 0.729 nan 8.240 nan 0.000 0.531 77 W N 1.831 123.106 121.300 -0.042 0.000 2.363 77 W HA -0.041 4.617 4.660 -0.004 0.000 0.296 77 W C 1.906 178.389 176.519 -0.059 0.000 1.212 77 W CA 1.449 58.771 57.345 -0.037 0.000 1.260 77 W CB -0.956 28.487 29.460 -0.029 0.000 1.131 77 W HN 0.936 nan 8.180 nan 0.000 0.530 78 G N 0.362 109.146 108.800 -0.028 0.000 2.422 78 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.218 78 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.218 78 G C 1.626 176.347 174.900 -0.297 0.000 1.146 78 G CA 1.422 46.419 45.100 -0.172 0.000 0.769 78 G HN 0.357 nan 8.290 nan 0.000 0.547 79 S N -0.074 115.488 115.700 -0.231 0.000 2.447 79 S HA -0.043 4.424 4.470 -0.004 0.000 0.233 79 S C 0.934 175.301 174.600 -0.388 0.000 1.006 79 S CA 0.681 58.726 58.200 -0.259 0.000 0.957 79 S CB -0.326 62.776 63.200 -0.162 0.000 0.773 79 S HN 0.354 nan 8.310 nan 0.000 0.507 80 D N 0.071 120.223 120.400 -0.414 0.000 2.362 80 D HA 0.253 4.890 4.640 -0.004 0.000 0.242 80 D C -0.388 175.624 176.300 -0.479 0.000 1.132 80 D CA -0.273 53.446 54.000 -0.469 0.000 0.907 80 D CB 0.272 40.885 40.800 -0.312 0.000 1.195 80 D HN 0.142 nan 8.370 nan 0.000 0.429 81 F N 1.913 121.771 119.950 -0.154 0.000 2.518 81 F HA 0.142 4.666 4.527 -0.005 0.000 0.359 81 F C 1.085 176.868 175.800 -0.029 0.000 1.118 81 F CA -0.691 57.233 58.000 -0.126 0.000 1.287 81 F CB -0.167 38.652 39.000 -0.302 0.000 1.132 81 F HN 0.196 nan 8.300 nan 0.000 0.587 82 I N 1.434 122.094 120.570 0.149 0.000 2.836 82 I HA 0.147 4.315 4.170 -0.004 0.000 0.285 82 I C -2.049 174.189 176.117 0.201 0.000 1.174 82 I CA -1.640 59.712 61.300 0.085 0.000 1.405 82 I CB 0.386 38.422 38.000 0.060 0.000 1.385 82 I HN 0.335 nan 8.210 nan 0.000 0.594 83 P HA -0.097 nan 4.420 nan 0.000 0.217 83 P C 1.039 178.405 177.300 0.109 0.000 1.150 83 P CA 1.422 64.598 63.100 0.127 0.000 0.832 83 P CB 0.137 31.880 31.700 0.071 0.000 0.787 84 E N -0.714 119.521 120.200 0.058 0.000 2.153 84 E HA -0.074 4.273 4.350 -0.004 0.000 0.194 84 E C 0.963 177.529 176.600 -0.058 0.000 0.988 84 E CA 0.858 57.257 56.400 -0.001 0.000 0.811 84 E CB -0.491 29.192 29.700 -0.028 0.000 0.746 84 E HN 0.258 nan 8.360 nan 0.000 0.466 85 L N 0.386 121.591 121.223 -0.030 0.000 3.154 85 L HA 0.260 4.597 4.340 -0.004 0.000 0.266 85 L C -0.517 176.410 176.870 0.095 0.000 1.300 85 L CA -0.606 54.159 54.840 -0.125 0.000 1.028 85 L CB 0.186 42.128 42.059 -0.195 0.000 1.412 85 L HN 0.092 nan 8.230 nan 0.000 0.564 86 Y N 1.845 122.153 120.300 0.014 0.000 2.346 86 Y HA 0.204 4.751 4.550 -0.004 0.000 0.330 86 Y C -1.784 174.054 175.900 -0.102 0.000 1.178 86 Y CA -1.339 56.736 58.100 -0.040 0.000 1.331 86 Y CB 0.800 39.260 38.460 -0.000 0.000 1.253 86 Y HN 0.064 nan 8.280 nan 0.000 0.529 87 P HA 0.129 nan 4.420 nan 0.000 0.272 87 P C -1.451 175.750 177.300 -0.165 0.000 1.240 87 P CA -0.205 62.507 63.100 -0.646 0.000 0.791 87 P CB 0.567 31.627 31.700 -1.066 0.000 0.978 88 Q N 0.074 119.820 119.800 -0.091 0.000 2.365 88 Q HA 0.401 4.738 4.340 -0.004 0.000 0.269 88 Q C 1.220 177.208 176.000 -0.021 0.000 1.061 88 Q CA -0.479 55.319 55.803 -0.008 0.000 0.816 88 Q CB 1.527 30.274 28.738 0.016 0.000 1.325 88 Q HN 0.502 nan 8.270 nan 0.000 0.446 89 E N 2.108 122.309 120.200 0.002 0.000 2.940 89 E HA -0.350 3.997 4.350 -0.004 0.000 0.213 89 E C 0.676 177.274 176.600 -0.002 0.000 0.874 89 E CA 2.665 59.066 56.400 0.002 0.000 1.423 89 E CB -1.250 28.452 29.700 0.003 0.000 1.452 89 E HN 0.831 nan 8.360 nan 0.000 0.461 90 D N 1.735 122.132 120.400 -0.005 0.000 2.328 90 D HA 0.147 4.784 4.640 -0.004 0.000 0.226 90 D C -0.245 176.069 176.300 0.023 0.000 1.066 90 D CA 0.341 54.347 54.000 0.011 0.000 0.861 90 D CB -0.052 40.747 40.800 -0.003 0.000 0.912 90 D HN 0.735 nan 8.370 nan 0.000 0.521 91 E N 0.579 120.781 120.200 0.005 0.000 2.290 91 E HA 0.027 4.374 4.350 -0.004 0.000 0.277 91 E C -0.316 176.322 176.600 0.064 0.000 1.035 91 E CA -0.360 56.059 56.400 0.031 0.000 0.873 91 E CB 0.759 30.499 29.700 0.066 0.000 1.029 91 E HN 0.071 nan 8.360 nan 0.000 0.419 92 Y N 3.164 123.404 120.300 -0.100 0.000 2.497 92 Y HA 0.098 4.646 4.550 -0.004 0.000 0.334 92 Y C -0.080 175.729 175.900 -0.152 0.000 1.199 92 Y CA 0.315 58.292 58.100 -0.205 0.000 1.425 92 Y CB 0.399 38.501 38.460 -0.596 0.000 1.291 92 Y HN 0.397 nan 8.280 nan 0.000 0.562 93 I N 5.648 125.867 120.570 -0.585 0.000 2.433 93 I HA 0.359 4.527 4.170 -0.004 0.000 0.292 93 I C -1.173 174.680 176.117 -0.439 0.000 1.001 93 I CA -1.029 60.073 61.300 -0.331 0.000 1.119 93 I CB 1.727 39.619 38.000 -0.180 0.000 1.289 93 I HN 0.187 nan 8.210 nan 0.000 0.438 94 V N 5.670 125.481 119.914 -0.171 0.000 2.487 94 V HA 0.342 4.459 4.120 -0.004 0.000 0.298 94 V C -0.430 175.639 176.094 -0.041 0.000 1.028 94 V CA -0.625 61.605 62.300 -0.116 0.000 0.860 94 V CB 1.805 33.585 31.823 -0.072 0.000 0.991 94 V HN 0.685 nan 8.190 nan 0.000 0.427 95 Q N 3.788 123.556 119.800 -0.052 0.000 2.271 95 Q HA 0.596 4.933 4.340 -0.004 0.000 0.258 95 Q C -0.492 175.484 176.000 -0.039 0.000 0.936 95 Q CA -0.511 55.267 55.803 -0.042 0.000 0.909 95 Q CB 1.832 30.535 28.738 -0.059 0.000 1.253 95 Q HN 0.802 nan 8.270 nan 0.000 0.440 96 K N 1.030 121.406 120.400 -0.039 0.000 2.375 96 K HA 0.569 4.886 4.320 -0.004 0.000 0.249 96 K C -0.288 176.227 176.600 -0.143 0.000 0.942 96 K CA -0.885 55.373 56.287 -0.049 0.000 0.806 96 K CB 1.892 34.389 32.500 -0.004 0.000 1.227 96 K HN 0.387 nan 8.250 nan 0.000 0.430 97 R N 0.468 120.844 120.500 -0.206 0.000 2.404 97 R HA 0.242 4.580 4.340 -0.004 0.000 0.237 97 R C 0.164 176.205 176.300 -0.431 0.000 0.907 97 R CA -0.390 55.422 56.100 -0.481 0.000 1.063 97 R CB 0.486 30.541 30.300 -0.409 0.000 1.134 97 R HN 0.398 nan 8.270 nan 0.000 0.529 98 R N -0.968 119.434 120.500 -0.164 0.000 2.922 98 R HA 0.298 4.636 4.340 -0.004 0.000 0.256 98 R C 0.745 177.044 176.300 -0.002 0.000 1.138 98 R CA -0.743 55.287 56.100 -0.116 0.000 0.995 98 R CB 0.213 30.483 30.300 -0.050 0.000 1.226 98 R HN 0.060 nan 8.270 nan 0.000 0.481 99 H N -0.357 118.739 119.070 0.045 0.000 2.321 99 H HA -0.033 4.520 4.556 -0.005 0.000 0.300 99 H C 0.661 176.016 175.328 0.046 0.000 1.087 99 H CA 1.369 57.437 56.048 0.034 0.000 1.319 99 H CB 0.174 29.948 29.762 0.019 0.000 1.379 99 H HN 0.273 nan 8.280 nan 0.000 0.501 100 S N 0.076 115.896 115.700 0.199 0.000 2.565 100 S HA 0.126 4.594 4.470 -0.004 0.000 0.276 100 S C 1.662 176.339 174.600 0.127 0.000 1.326 100 S CA -0.208 58.098 58.200 0.177 0.000 1.045 100 S CB 1.238 64.555 63.200 0.196 0.000 0.918 100 S HN 0.466 nan 8.310 nan 0.000 0.505 101 G N 3.358 112.213 108.800 0.091 0.000 2.432 101 G HA2 -0.132 3.825 3.960 -0.004 0.000 0.219 101 G HA3 -0.132 3.825 3.960 -0.004 0.000 0.219 101 G C 0.870 175.671 174.900 -0.165 0.000 1.135 101 G CA 0.616 45.674 45.100 -0.071 0.000 0.767 101 G HN 0.754 nan 8.290 nan 0.000 0.550 102 F N 1.602 121.566 119.950 0.023 0.000 2.325 102 F HA 0.326 4.850 4.527 -0.004 0.000 0.299 102 F C 2.064 177.846 175.800 -0.031 0.000 1.090 102 F CA 0.071 58.077 58.000 0.010 0.000 1.392 102 F CB -0.030 38.979 39.000 0.016 0.000 1.053 102 F HN 0.113 nan 8.300 nan 0.000 0.521 103 A N 0.052 122.935 122.820 0.104 0.000 2.395 103 A HA 0.241 4.558 4.320 -0.004 0.000 0.286 103 A C 0.050 177.594 177.584 -0.068 0.000 1.193 103 A CA -0.165 51.818 52.037 -0.091 0.000 0.852 103 A CB -0.850 18.105 19.000 -0.075 0.000 1.118 103 A HN 0.570 nan 8.150 nan 0.000 0.524 104 H N 0.533 119.630 119.070 0.045 0.000 2.936 104 H HA -0.165 4.388 4.556 -0.004 0.000 0.276 104 H C 0.554 175.892 175.328 0.017 0.000 1.216 104 H CA 1.385 57.444 56.048 0.019 0.000 1.132 104 H CB -2.368 27.384 29.762 -0.016 0.000 1.303 104 H HN 1.029 nan 8.280 nan 0.000 0.370 105 T N -2.215 112.399 114.554 0.100 0.000 2.905 105 T HA 0.384 4.732 4.350 -0.004 0.000 0.283 105 T C 0.973 175.722 174.700 0.082 0.000 1.031 105 T CA -0.227 61.915 62.100 0.070 0.000 1.002 105 T CB 2.626 71.509 68.868 0.024 0.000 1.200 105 T HN 0.117 nan 8.240 nan 0.000 0.560 106 D N -0.057 120.395 120.400 0.087 0.000 2.388 106 D HA 0.030 4.667 4.640 -0.004 0.000 0.221 106 D C 1.533 177.910 176.300 0.128 0.000 1.133 106 D CA -0.325 53.747 54.000 0.120 0.000 0.831 106 D CB 0.008 40.898 40.800 0.150 0.000 0.962 106 D HN 0.342 nan 8.370 nan 0.000 0.502 107 L N 1.146 122.399 121.223 0.050 0.000 2.046 107 L HA -0.107 4.231 4.340 -0.004 0.000 0.208 107 L C 1.743 178.647 176.870 0.058 0.000 1.077 107 L CA 1.957 56.775 54.840 -0.037 0.000 0.747 107 L CB -0.705 41.129 42.059 -0.375 0.000 0.896 107 L HN -0.094 nan 8.230 nan 0.000 0.432 108 D N -0.905 119.604 120.400 0.182 0.000 2.117 108 D HA -0.232 4.406 4.640 -0.004 0.000 0.197 108 D C 2.126 178.560 176.300 0.224 0.000 0.987 108 D CA 1.434 55.636 54.000 0.338 0.000 0.829 108 D CB -0.164 40.886 40.800 0.416 0.000 0.961 108 D HN 0.326 nan 8.370 nan 0.000 0.460 109 L N -0.328 120.992 121.223 0.162 0.000 2.046 109 L HA -0.122 4.215 4.340 -0.004 0.000 0.208 109 L C 2.123 179.036 176.870 0.072 0.000 1.077 109 L CA 1.638 56.543 54.840 0.109 0.000 0.747 109 L CB -1.139 40.977 42.059 0.096 0.000 0.896 109 L HN 0.189 nan 8.230 nan 0.000 0.432 110 Y N -0.885 119.382 120.300 -0.054 0.000 2.145 110 Y HA -0.243 4.305 4.550 -0.004 0.000 0.286 110 Y C 2.166 177.997 175.900 -0.115 0.000 1.145 110 Y CA 1.730 59.728 58.100 -0.170 0.000 1.148 110 Y CB -0.191 38.086 38.460 -0.305 0.000 0.981 110 Y HN 0.161 nan 8.280 nan 0.000 0.507 111 L N 0.799 122.014 121.223 -0.014 0.000 2.046 111 L HA -0.194 4.144 4.340 -0.004 0.000 0.208 111 L C 2.298 179.151 176.870 -0.029 0.000 1.077 111 L CA 1.705 56.501 54.840 -0.074 0.000 0.747 111 L CB -1.305 40.730 42.059 -0.039 0.000 0.896 111 L HN 0.214 nan 8.230 nan 0.000 0.432 112 K N -0.389 120.046 120.400 0.057 0.000 2.026 112 K HA -0.170 4.148 4.320 -0.004 0.000 0.208 112 K C 2.005 178.569 176.600 -0.061 0.000 1.048 112 K CA 1.409 57.718 56.287 0.036 0.000 0.929 112 K CB -0.071 32.464 32.500 0.058 0.000 0.713 112 K HN 0.344 nan 8.250 nan 0.000 0.439 113 E N 0.394 120.521 120.200 -0.121 0.000 2.118 113 E HA -0.168 4.179 4.350 -0.004 0.000 0.195 113 E C 1.302 177.788 176.600 -0.190 0.000 0.992 113 E CA 0.897 57.211 56.400 -0.142 0.000 0.804 113 E CB 0.137 29.731 29.700 -0.177 0.000 0.741 113 E HN 0.227 nan 8.360 nan 0.000 0.458 114 E N -0.424 119.587 120.200 -0.316 0.000 2.465 114 E HA 0.049 4.396 4.350 -0.004 0.000 0.191 114 E C 0.789 177.257 176.600 -0.220 0.000 1.053 114 E CA 0.428 56.626 56.400 -0.336 0.000 0.869 114 E CB 0.607 29.927 29.700 -0.633 0.000 0.977 114 E HN 0.336 nan 8.360 nan 0.000 0.483 115 G N 2.209 110.932 108.800 -0.128 0.000 2.305 115 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.287 115 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.287 115 G C 0.243 175.125 174.900 -0.031 0.000 1.036 115 G CA 0.225 45.291 45.100 -0.056 0.000 0.887 115 G HN 0.287 nan 8.290 nan 0.000 0.505 116 I N 0.244 120.798 120.570 -0.028 0.000 2.395 116 I HA 0.291 4.458 4.170 -0.004 0.000 0.289 116 I C 1.202 177.438 176.117 0.198 0.000 1.023 116 I CA 0.044 61.364 61.300 0.032 0.000 1.350 116 I CB 1.226 39.183 38.000 -0.072 0.000 1.409 116 I HN 0.368 nan 8.210 nan 0.000 0.507 117 D N 1.661 122.175 120.400 0.190 0.000 2.423 117 D HA 0.045 4.682 4.640 -0.004 0.000 0.208 117 D C -0.030 176.405 176.300 0.226 0.000 1.068 117 D CA 0.121 54.248 54.000 0.213 0.000 0.860 117 D CB 0.477 41.353 40.800 0.126 0.000 0.992 117 D HN 0.347 nan 8.370 nan 0.000 0.504 118 T N 0.477 115.107 114.554 0.126 0.000 2.886 118 T HA 0.551 4.898 4.350 -0.004 0.000 0.292 118 T C -0.677 174.002 174.700 -0.034 0.000 1.012 118 T CA -0.857 61.227 62.100 -0.027 0.000 0.982 118 T CB 2.338 70.957 68.868 -0.415 0.000 1.018 118 T HN 0.119 nan 8.240 nan 0.000 0.451 119 V N 0.669 120.575 119.914 -0.014 0.000 2.555 119 V HA 0.940 5.057 4.120 -0.004 0.000 0.302 119 V C -0.160 175.933 176.094 -0.002 0.000 1.038 119 V CA -0.965 61.327 62.300 -0.013 0.000 0.887 119 V CB 1.404 33.221 31.823 -0.010 0.000 0.991 119 V HN 0.789 nan 8.190 nan 0.000 0.434 120 V N 6.070 125.983 119.914 -0.003 0.000 2.495 120 V HA 0.714 4.831 4.120 -0.004 0.000 0.298 120 V C -0.994 175.075 176.094 -0.042 0.000 1.031 120 V CA -0.606 61.674 62.300 -0.034 0.000 0.871 120 V CB 1.508 33.270 31.823 -0.103 0.000 0.988 120 V HN 0.848 nan 8.190 nan 0.000 0.432 121 L N 6.432 127.638 121.223 -0.028 0.000 2.289 121 L HA 0.810 5.147 4.340 -0.004 0.000 0.285 121 L C 0.586 177.455 176.870 -0.002 0.000 1.049 121 L CA 0.566 55.404 54.840 -0.004 0.000 0.804 121 L CB 1.429 43.497 42.059 0.015 0.000 1.195 121 L HN 1.079 nan 8.230 nan 0.000 0.428 122 T N -0.391 114.174 114.554 0.019 0.000 2.883 122 T HA 0.943 5.290 4.350 -0.004 0.000 0.296 122 T C -0.030 174.711 174.700 0.068 0.000 1.117 122 T CA -0.145 61.981 62.100 0.044 0.000 1.006 122 T CB 2.078 70.982 68.868 0.061 0.000 1.191 122 T HN 1.176 nan 8.240 nan 0.000 0.508 123 G N -0.133 108.715 108.800 0.080 0.000 2.428 123 G HA2 0.367 4.324 3.960 -0.004 0.000 0.202 123 G HA3 0.367 4.324 3.960 -0.004 0.000 0.202 123 G C -0.616 174.341 174.900 0.095 0.000 1.247 123 G CA 0.166 45.323 45.100 0.096 0.000 1.020 123 G HN 2.213 nan 8.290 nan 0.000 0.529 124 V N -4.152 115.829 119.914 0.111 0.000 3.130 124 V HA 0.908 5.025 4.120 -0.004 0.000 0.310 124 V C -0.738 175.447 176.094 0.151 0.000 1.158 124 V CA -1.352 61.041 62.300 0.156 0.000 1.029 124 V CB 1.886 33.808 31.823 0.165 0.000 1.057 124 V HN 1.295 nan 8.190 nan 0.000 0.436 125 W N 1.049 122.249 121.300 -0.166 0.000 2.313 125 W HA 0.624 5.281 4.660 -0.005 0.000 0.328 125 W C 1.653 178.122 176.519 -0.083 0.000 1.197 125 W CA -0.242 57.031 57.345 -0.120 0.000 1.235 125 W CB 0.390 29.761 29.460 -0.148 0.000 1.158 125 W HN 0.790 nan 8.180 nan 0.000 0.578 126 T N 1.366 116.026 114.554 0.177 0.000 2.759 126 T HA -0.251 4.096 4.350 -0.004 0.000 0.269 126 T C 1.196 175.902 174.700 0.010 0.000 1.042 126 T CA 2.109 64.247 62.100 0.063 0.000 1.140 126 T CB -0.140 68.731 68.868 0.004 0.000 0.864 126 T HN 0.595 nan 8.240 nan 0.000 0.455 127 N N 0.266 118.983 118.700 0.028 0.000 2.280 127 N HA 0.183 4.920 4.740 -0.004 0.000 0.192 127 N C 0.938 176.462 175.510 0.024 0.000 1.109 127 N CA -0.093 52.953 53.050 -0.007 0.000 0.855 127 N CB 0.379 38.799 38.487 -0.112 0.000 0.974 127 N HN 0.181 nan 8.380 nan 0.000 0.482 128 V N -0.637 119.278 119.914 0.003 0.000 4.535 128 V HA 0.013 4.131 4.120 -0.004 0.000 0.173 128 V C 1.953 177.931 176.094 -0.193 0.000 1.036 128 V CA -0.108 62.077 62.300 -0.191 0.000 1.412 128 V CB -0.542 31.032 31.823 -0.415 0.000 1.991 128 V HN 0.338 nan 8.190 nan 0.000 0.469 129 C N 0.563 119.740 119.300 -0.205 0.000 2.425 129 C HA -0.070 4.388 4.460 -0.004 0.000 0.277 129 C C 2.775 177.777 174.990 0.021 0.000 1.280 129 C CA 0.889 59.866 59.018 -0.069 0.000 1.744 129 C CB -0.680 27.031 27.740 -0.049 0.000 1.989 129 C HN 0.494 nan 8.230 nan 0.000 0.491 130 V N 1.635 121.567 119.914 0.030 0.000 2.343 130 V HA -0.223 3.894 4.120 -0.004 0.000 0.247 130 V C 2.658 178.792 176.094 0.067 0.000 1.051 130 V CA 2.358 64.691 62.300 0.055 0.000 1.036 130 V CB -0.750 31.105 31.823 0.053 0.000 0.654 130 V HN 0.613 nan 8.190 nan 0.000 0.451 131 R N 0.644 121.178 120.500 0.055 0.000 2.081 131 R HA -0.137 4.200 4.340 -0.004 0.000 0.235 131 R C 2.234 178.615 176.300 0.134 0.000 1.131 131 R CA 2.150 58.304 56.100 0.091 0.000 0.960 131 R CB -0.631 29.715 30.300 0.078 0.000 0.856 131 R HN 0.458 nan 8.270 nan 0.000 0.436 132 S N 0.112 115.872 115.700 0.101 0.000 2.382 132 S HA -0.112 4.355 4.470 -0.004 0.000 0.228 132 S C 1.841 176.539 174.600 0.163 0.000 1.027 132 S CA 1.691 59.965 58.200 0.123 0.000 0.991 132 S CB -0.347 62.931 63.200 0.129 0.000 0.823 132 S HN 0.495 nan 8.310 nan 0.000 0.469 133 T N 2.471 117.134 114.554 0.183 0.000 2.746 133 T HA -0.021 4.326 4.350 -0.004 0.000 0.267 133 T C 2.183 177.053 174.700 0.283 0.000 1.039 133 T CA 1.199 63.463 62.100 0.273 0.000 1.142 133 T CB -0.507 68.478 68.868 0.194 0.000 0.866 133 T HN 0.484 nan 8.240 nan 0.000 0.444 134 A N 1.311 124.258 122.820 0.213 0.000 1.877 134 A HA -0.131 4.186 4.320 -0.004 0.000 0.216 134 A C 2.571 180.302 177.584 0.245 0.000 1.186 134 A CA 2.104 54.279 52.037 0.230 0.000 0.620 134 A CB -1.279 17.852 19.000 0.219 0.000 0.822 134 A HN 0.457 nan 8.150 nan 0.000 0.443 135 T N 0.182 114.860 114.554 0.208 0.000 2.708 135 T HA -0.127 4.220 4.350 -0.004 0.000 0.266 135 T C 1.512 176.177 174.700 -0.059 0.000 1.037 135 T CA 1.679 63.799 62.100 0.034 0.000 1.146 135 T CB -0.457 68.407 68.868 -0.007 0.000 0.865 135 T HN 0.470 nan 8.240 nan 0.000 0.435 136 D N 1.160 121.521 120.400 -0.064 0.000 2.144 136 D HA 0.022 4.659 4.640 -0.004 0.000 0.199 136 D C 2.272 178.246 176.300 -0.544 0.000 0.984 136 D CA 1.082 54.921 54.000 -0.267 0.000 0.834 136 D CB -0.449 40.232 40.800 -0.197 0.000 0.955 136 D HN 0.396 nan 8.370 nan 0.000 0.465 137 A N 0.560 123.154 122.820 -0.375 0.000 1.902 137 A HA -0.108 4.209 4.320 -0.004 0.000 0.217 137 A C 2.255 179.845 177.584 0.011 0.000 1.181 137 A CA 0.746 52.667 52.037 -0.194 0.000 0.623 137 A CB -0.739 18.358 19.000 0.161 0.000 0.818 137 A HN 0.230 nan 8.150 nan 0.000 0.443 138 L N -0.762 120.469 121.223 0.014 0.000 2.046 138 L HA -0.203 4.134 4.340 -0.004 0.000 0.208 138 L C 2.988 179.815 176.870 -0.071 0.000 1.077 138 L CA 1.394 56.240 54.840 0.010 0.000 0.747 138 L CB -0.548 41.522 42.059 0.019 0.000 0.896 138 L HN 0.472 nan 8.230 nan 0.000 0.432 139 A N -0.533 122.212 122.820 -0.126 0.000 2.019 139 A HA -0.180 4.138 4.320 -0.004 0.000 0.219 139 A C 1.612 179.113 177.584 -0.140 0.000 1.164 139 A CA 1.454 53.408 52.037 -0.138 0.000 0.644 139 A CB -0.377 18.532 19.000 -0.152 0.000 0.805 139 A HN 0.499 nan 8.150 nan 0.000 0.449 140 N N -0.937 117.667 118.700 -0.160 0.000 2.251 140 N HA 0.315 5.052 4.740 -0.004 0.000 0.217 140 N C 0.614 175.961 175.510 -0.272 0.000 1.124 140 N CA 0.815 53.769 53.050 -0.160 0.000 0.843 140 N CB 0.555 38.984 38.487 -0.097 0.000 1.024 140 N HN 0.595 nan 8.380 nan 0.000 0.501 141 A N -0.339 122.359 122.820 -0.203 0.000 3.028 141 A HA -0.254 4.064 4.320 -0.004 0.000 0.248 141 A C -0.478 176.923 177.584 -0.305 0.000 1.316 141 A CA 0.532 52.430 52.037 -0.232 0.000 1.003 141 A CB -2.630 16.219 19.000 -0.251 0.000 1.148 141 A HN 0.359 nan 8.150 nan 0.000 0.828 142 Y N 0.124 120.413 120.300 -0.019 0.000 2.304 142 Y HA 0.505 5.053 4.550 -0.003 0.000 0.327 142 Y C 1.048 176.955 175.900 0.012 0.000 1.209 142 Y CA 0.023 58.130 58.100 0.011 0.000 1.299 142 Y CB 0.606 39.096 38.460 0.050 0.000 1.249 142 Y HN 0.301 nan 8.280 nan 0.000 0.519 143 K N 1.331 121.827 120.400 0.161 0.000 2.295 143 K HA 0.456 4.773 4.320 -0.004 0.000 0.270 143 K C -1.141 175.518 176.600 0.098 0.000 1.011 143 K CA -0.319 56.024 56.287 0.094 0.000 0.953 143 K CB 0.650 33.175 32.500 0.043 0.000 0.956 143 K HN 0.337 nan 8.250 nan 0.000 0.477 144 V N 4.353 124.314 119.914 0.078 0.000 2.531 144 V HA 0.444 4.561 4.120 -0.004 0.000 0.301 144 V C -0.359 175.751 176.094 0.027 0.000 1.034 144 V CA -0.812 61.528 62.300 0.067 0.000 0.865 144 V CB 1.362 33.248 31.823 0.104 0.000 0.995 144 V HN 0.610 nan 8.190 nan 0.000 0.424 145 I N 3.067 123.647 120.570 0.016 0.000 2.465 145 I HA 0.519 4.686 4.170 -0.004 0.000 0.291 145 I C -0.187 175.926 176.117 -0.008 0.000 1.014 145 I CA -0.253 61.058 61.300 0.018 0.000 1.093 145 I CB 2.457 40.501 38.000 0.073 0.000 1.267 145 I HN 0.532 nan 8.210 nan 0.000 0.431 146 T N 6.517 121.057 114.554 -0.023 0.000 2.807 146 T HA 0.440 4.787 4.350 -0.004 0.000 0.279 146 T C -0.447 174.238 174.700 -0.024 0.000 0.993 146 T CA -0.496 61.583 62.100 -0.036 0.000 0.970 146 T CB 1.404 70.229 68.868 -0.071 0.000 0.950 146 T HN 0.085 nan 8.240 nan 0.000 0.441 147 L N 3.922 125.133 121.223 -0.021 0.000 2.261 147 L HA 0.293 4.630 4.340 -0.004 0.000 0.289 147 L C 1.805 178.692 176.870 0.029 0.000 1.059 147 L CA 0.123 54.961 54.840 -0.004 0.000 0.816 147 L CB 0.699 42.742 42.059 -0.027 0.000 1.191 147 L HN 0.898 nan 8.230 nan 0.000 0.431 148 S N 1.496 117.218 115.700 0.036 0.000 2.382 148 S HA -0.143 4.324 4.470 -0.004 0.000 0.228 148 S C 0.907 175.587 174.600 0.133 0.000 1.027 148 S CA 1.143 59.389 58.200 0.077 0.000 0.991 148 S CB -0.181 63.050 63.200 0.050 0.000 0.823 148 S HN 0.698 nan 8.310 nan 0.000 0.469 149 D N 0.335 120.773 120.400 0.065 0.000 2.363 149 D HA 0.254 4.892 4.640 -0.004 0.000 0.214 149 D C 1.228 177.537 176.300 0.015 0.000 1.093 149 D CA 0.354 54.371 54.000 0.028 0.000 0.837 149 D CB -0.426 40.380 40.800 0.011 0.000 0.948 149 D HN 0.491 nan 8.370 nan 0.000 0.507 150 G N 0.017 108.839 108.800 0.036 0.000 3.233 150 G HA2 0.224 4.182 3.960 -0.004 0.000 0.234 150 G HA3 0.224 4.182 3.960 -0.004 0.000 0.234 150 G C 0.347 175.277 174.900 0.050 0.000 1.137 150 G CA 0.213 45.333 45.100 0.033 0.000 0.763 150 G HN 0.388 nan 8.290 nan 0.000 0.549 151 T N -2.977 111.630 114.554 0.087 0.000 2.906 151 T HA 0.817 5.165 4.350 -0.004 0.000 0.295 151 T C -0.692 174.063 174.700 0.093 0.000 1.075 151 T CA -0.286 61.893 62.100 0.131 0.000 1.005 151 T CB 2.621 71.591 68.868 0.171 0.000 1.136 151 T HN 0.807 nan 8.240 nan 0.000 0.498 152 A N 0.579 123.432 122.820 0.055 0.000 2.599 152 A HA 0.923 5.241 4.320 -0.004 0.000 0.290 152 A C -0.450 177.105 177.584 -0.049 0.000 1.101 152 A CA -0.550 51.407 52.037 -0.134 0.000 0.674 152 A CB 1.352 20.218 19.000 -0.224 0.000 1.277 152 A HN 1.312 nan 8.150 nan 0.000 0.419 153 S N -1.171 114.406 115.700 -0.204 0.000 2.794 153 S HA 0.499 4.967 4.470 -0.004 0.000 0.299 153 S C 0.878 175.075 174.600 -0.672 0.000 1.179 153 S CA 0.180 58.124 58.200 -0.428 0.000 0.838 153 S CB 1.551 64.603 63.200 -0.247 0.000 1.206 153 S HN 0.815 nan 8.310 nan 0.000 0.523 154 K N -0.064 119.674 120.400 -1.103 0.000 2.057 154 K HA -0.020 4.297 4.320 -0.004 0.000 0.207 154 K C 0.611 176.962 176.600 -0.414 0.000 1.049 154 K CA 1.760 57.542 56.287 -0.842 0.000 0.931 154 K CB -0.372 31.531 32.500 -0.994 0.000 0.714 154 K HN 0.735 nan 8.250 nan 0.000 0.440 155 T N -3.071 111.287 114.554 -0.326 0.000 2.907 155 T HA 0.241 4.589 4.350 -0.004 0.000 0.292 155 T C 0.461 175.079 174.700 -0.138 0.000 1.043 155 T CA -0.857 61.136 62.100 -0.177 0.000 1.003 155 T CB 1.851 70.657 68.868 -0.103 0.000 1.084 155 T HN 0.099 nan 8.240 nan 0.000 0.483 156 E N 0.750 120.895 120.200 -0.091 0.000 2.153 156 E HA 0.052 4.400 4.350 -0.004 0.000 0.194 156 E C 1.446 178.047 176.600 0.002 0.000 0.988 156 E CA 1.308 57.678 56.400 -0.050 0.000 0.811 156 E CB -0.201 29.471 29.700 -0.047 0.000 0.746 156 E HN 0.907 nan 8.360 nan 0.000 0.466 160 E N 1.152 121.296 120.200 -0.093 0.000 2.047 160 E HA -0.113 4.234 4.350 -0.004 0.000 0.191 160 E C 2.048 178.612 176.600 -0.059 0.000 0.987 160 E CA 2.101 58.457 56.400 -0.072 0.000 0.799 160 E CB -0.409 29.312 29.700 0.036 0.000 0.752 160 E HN 0.659 nan 8.360 nan 0.000 0.449 161 Y N -1.530 118.745 120.300 -0.041 0.000 2.293 161 Y HA 0.078 4.625 4.550 -0.005 0.000 0.291 161 Y C 2.089 177.956 175.900 -0.055 0.000 1.137 161 Y CA 1.198 59.278 58.100 -0.035 0.000 1.202 161 Y CB -1.120 37.336 38.460 -0.008 0.000 0.990 161 Y HN -0.028 nan 8.280 nan 0.000 0.537 162 G N 1.748 110.358 108.800 -0.317 0.000 2.418 162 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.217 162 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.217 162 G C 1.687 176.475 174.900 -0.187 0.000 1.158 162 G CA 1.236 46.202 45.100 -0.224 0.000 0.771 162 G HN 0.480 nan 8.290 nan 0.000 0.545 163 L N 0.360 121.416 121.223 -0.278 0.000 2.131 163 L HA -0.109 4.228 4.340 -0.004 0.000 0.210 163 L C 2.729 179.513 176.870 -0.142 0.000 1.092 163 L CA 0.919 55.613 54.840 -0.244 0.000 0.759 163 L CB -0.410 41.475 42.059 -0.290 0.000 0.903 163 L HN 0.308 nan 8.230 nan 0.000 0.435 164 N N 0.073 118.728 118.700 -0.076 0.000 2.120 164 N HA -0.202 4.536 4.740 -0.004 0.000 0.188 164 N C 1.328 176.825 175.510 -0.022 0.000 1.024 164 N CA 1.501 54.536 53.050 -0.025 0.000 0.852 164 N CB 0.082 38.589 38.487 0.034 0.000 1.003 164 N HN 0.291 nan 8.380 nan 0.000 0.424 165 D N 1.009 121.413 120.400 0.007 0.000 2.117 165 D HA -0.088 4.549 4.640 -0.004 0.000 0.197 165 D C 2.145 178.359 176.300 -0.143 0.000 0.987 165 D CA 0.471 54.494 54.000 0.038 0.000 0.829 165 D CB -0.266 40.606 40.800 0.121 0.000 0.961 165 D HN 0.285 nan 8.370 nan 0.000 0.460 166 L N 0.927 121.990 121.223 -0.267 0.000 2.083 166 L HA -0.165 4.173 4.340 -0.004 0.000 0.209 166 L C 2.468 179.016 176.870 -0.538 0.000 1.083 166 L CA 1.271 55.784 54.840 -0.546 0.000 0.752 166 L CB -0.416 41.444 42.059 -0.331 0.000 0.899 166 L HN 0.069 nan 8.230 nan 0.000 0.433 167 S N -0.365 115.170 115.700 -0.274 0.000 2.447 167 S HA -0.132 4.335 4.470 -0.004 0.000 0.233 167 S C 1.868 176.387 174.600 -0.134 0.000 1.006 167 S CA 0.688 58.784 58.200 -0.173 0.000 0.957 167 S CB -0.571 62.572 63.200 -0.095 0.000 0.773 167 S HN 0.377 nan 8.310 nan 0.000 0.507 168 I N 0.532 121.027 120.570 -0.125 0.000 2.226 168 I HA -0.093 4.074 4.170 -0.004 0.000 0.245 168 I C 1.696 177.888 176.117 0.124 0.000 1.100 168 I CA 1.531 62.859 61.300 0.045 0.000 1.374 168 I CB -0.153 37.965 38.000 0.198 0.000 1.057 168 I HN 0.586 nan 8.210 nan 0.000 0.413 169 F N -0.987 118.966 119.950 0.004 0.000 2.772 169 F HA 0.382 4.906 4.527 -0.005 0.000 0.316 169 F C 0.355 176.158 175.800 0.006 0.000 1.114 169 F CA -0.651 57.350 58.000 0.003 0.000 1.191 169 F CB -0.501 38.500 39.000 0.002 0.000 1.065 169 F HN -0.178 nan 8.300 nan 0.000 0.534 170 T N -1.352 113.071 114.554 -0.218 0.000 2.896 170 T HA 0.471 4.818 4.350 -0.004 0.000 0.297 170 T C -1.105 173.542 174.700 -0.087 0.000 1.108 170 T CA -0.921 61.106 62.100 -0.122 0.000 1.004 170 T CB 2.310 71.065 68.868 -0.189 0.000 1.159 170 T HN 0.175 nan 8.240 nan 0.000 0.499 171 K N 1.757 122.135 120.400 -0.036 0.000 2.339 171 K HA 0.566 4.883 4.320 -0.004 0.000 0.286 171 K C -0.670 175.914 176.600 -0.027 0.000 1.050 171 K CA -0.267 56.008 56.287 -0.019 0.000 0.956 171 K CB 0.156 32.664 32.500 0.012 0.000 0.990 171 K HN 0.575 nan 8.250 nan 0.000 0.475 175 V N 1.023 120.961 119.914 0.041 0.000 2.295 175 V HA -0.089 4.028 4.120 -0.004 0.000 0.246 175 V C 2.491 178.605 176.094 0.033 0.000 1.049 175 V CA 2.333 64.659 62.300 0.043 0.000 1.024 175 V CB -0.760 31.077 31.823 0.023 0.000 0.648 175 V HN 0.941 nan 8.190 nan 0.000 0.447 176 D N -0.492 119.909 120.400 0.002 0.000 2.117 176 D HA -0.168 4.470 4.640 -0.004 0.000 0.197 176 D C 2.372 178.656 176.300 -0.027 0.000 0.987 176 D CA 1.212 55.193 54.000 -0.032 0.000 0.829 176 D CB -0.155 40.630 40.800 -0.025 0.000 0.961 176 D HN 0.540 nan 8.370 nan 0.000 0.460 177 Q N -0.739 119.068 119.800 0.011 0.000 2.084 177 Q HA -0.185 4.153 4.340 -0.004 0.000 0.202 177 Q C 2.036 178.048 176.000 0.020 0.000 0.978 177 Q CA 1.050 56.859 55.803 0.010 0.000 0.844 177 Q CB -0.235 28.517 28.738 0.024 0.000 0.898 177 Q HN 0.430 nan 8.270 nan 0.000 0.426 178 Y N 0.947 121.226 120.300 -0.035 0.000 2.181 178 Y HA -0.205 4.342 4.550 -0.005 0.000 0.288 178 Y C 1.863 177.758 175.900 -0.008 0.000 1.146 178 Y CA 1.338 59.445 58.100 0.011 0.000 1.164 178 Y CB -0.036 38.467 38.460 0.071 0.000 0.982 178 Y HN 0.004 nan 8.280 nan 0.000 0.515 179 I N 0.138 120.644 120.570 -0.108 0.000 2.286 179 I HA -0.321 3.846 4.170 -0.004 0.000 0.248 179 I C 2.491 178.447 176.117 -0.268 0.000 1.115 179 I CA 1.694 62.681 61.300 -0.521 0.000 1.392 179 I CB -0.350 37.214 38.000 -0.726 0.000 1.065 179 I HN 0.300 nan 8.210 nan 0.000 0.418 180 Q N 0.724 120.430 119.800 -0.157 0.000 2.124 180 Q HA -0.185 4.152 4.340 -0.004 0.000 0.202 180 Q C 2.230 178.185 176.000 -0.075 0.000 0.977 180 Q CA 1.916 57.669 55.803 -0.085 0.000 0.850 180 Q CB -0.163 28.537 28.738 -0.065 0.000 0.901 180 Q HN 0.539 nan 8.270 nan 0.000 0.429 181 A N -0.774 121.955 122.820 -0.153 0.000 2.070 181 A HA -0.161 4.156 4.320 -0.004 0.000 0.220 181 A C 1.216 178.628 177.584 -0.286 0.000 1.159 181 A CA 0.960 52.852 52.037 -0.242 0.000 0.656 181 A CB -0.898 17.892 19.000 -0.350 0.000 0.800 181 A HN 0.655 nan 8.150 nan 0.000 0.453 182 W N 0.090 121.297 121.300 -0.154 0.000 3.292 182 W HA 0.278 4.936 4.660 -0.004 0.000 0.263 182 W C 0.461 176.989 176.519 0.015 0.000 1.318 182 W CA -0.012 57.305 57.345 -0.048 0.000 1.663 182 W CB 0.240 29.765 29.460 0.107 0.000 1.114 182 W HN 0.237 nan 8.180 nan 0.000 0.706 183 E N 0.000 120.284 120.200 0.140 0.000 2.725 183 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 183 E CA 0.000 56.459 56.400 0.099 0.000 0.976 183 E CB 0.000 29.753 29.700 0.088 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440