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 2a9k_1_A DATA FIRST_RESID 13 DATA SEQUENCE ALHKVIMVGS GGVGKSALTL QFMYDEFVED YEPTKADSYR KKVVLDGEEV DATA SEQUENCE QIDILDTAGQ EDYAAIRDNY FRSGEGFLCV FSITEMESFA ATADFREQIL DATA SEQUENCE RVKEDENVPF LLVGNKSDLE DKRQVSVEEA KNRAEQWNVN YVETSAKTRA DATA SEQUENCE NVDKVFFDLM REIRARKMED 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.402 177.584 -0.304 0.000 1.274 13 A CA 0.000 51.921 52.037 -0.194 0.000 0.836 13 A CB 0.000 18.867 19.000 -0.222 0.000 0.831 14 L N 3.176 124.219 121.223 -0.300 0.000 2.372 14 L HA 0.679 4.904 4.340 -0.191 0.000 0.274 14 L C -1.280 175.454 176.870 -0.227 0.000 0.988 14 L CA -0.165 54.526 54.840 -0.249 0.000 0.833 14 L CB 1.189 43.183 42.059 -0.108 0.000 1.236 14 L HN 0.730 nan 8.230 nan 0.000 0.410 15 H N 4.714 123.763 119.070 -0.036 0.000 2.594 15 H HA 0.371 4.813 4.556 -0.189 0.000 0.304 15 H C -0.641 174.649 175.328 -0.063 0.000 1.068 15 H CA -0.461 55.557 56.048 -0.050 0.000 1.308 15 H CB 0.968 30.693 29.762 -0.061 0.000 1.409 15 H HN 0.453 nan 8.280 nan 0.000 0.460 16 K N 3.270 123.697 120.400 0.045 0.000 2.267 16 K HA 0.346 4.551 4.320 -0.191 0.000 0.282 16 K C -0.383 176.147 176.600 -0.117 0.000 1.078 16 K CA -0.502 55.767 56.287 -0.031 0.000 0.903 16 K CB 1.489 33.971 32.500 -0.029 0.000 1.111 16 K HN 0.185 nan 8.250 nan 0.000 0.475 17 V N 4.946 124.789 119.914 -0.119 0.000 2.483 17 V HA 0.371 4.376 4.120 -0.191 0.000 0.295 17 V C -0.038 175.922 176.094 -0.223 0.000 1.035 17 V CA -0.895 61.285 62.300 -0.199 0.000 0.896 17 V CB 1.525 33.286 31.823 -0.102 0.000 0.986 17 V HN 0.585 nan 8.190 nan 0.000 0.447 18 I N 5.151 125.500 120.570 -0.367 0.000 2.433 18 I HA 0.450 4.505 4.170 -0.191 0.000 0.292 18 I C -0.207 175.833 176.117 -0.129 0.000 1.001 18 I CA -0.803 60.359 61.300 -0.230 0.000 1.119 18 I CB 1.850 39.748 38.000 -0.170 0.000 1.289 18 I HN 0.421 nan 8.210 nan 0.000 0.438 19 M N 6.957 126.506 119.600 -0.084 0.000 2.120 19 M HA 0.400 4.765 4.480 -0.191 0.000 0.354 19 M C -0.008 176.259 176.300 -0.055 0.000 1.287 19 M CA -0.521 54.731 55.300 -0.081 0.000 1.103 19 M CB 0.963 33.529 32.600 -0.056 0.000 1.623 19 M HN 0.449 nan 8.290 nan 0.000 0.471 20 V N 0.423 120.282 119.914 -0.091 0.000 3.074 20 V HA 1.146 5.151 4.120 -0.191 0.000 0.314 20 V C -0.020 175.838 176.094 -0.394 0.000 1.117 20 V CA -0.459 61.708 62.300 -0.222 0.000 1.014 20 V CB 1.778 33.509 31.823 -0.154 0.000 1.057 20 V HN 1.089 nan 8.190 nan 0.000 0.438 21 G N 0.498 108.781 108.800 -0.862 0.000 2.317 21 G HA2 0.342 4.187 3.960 -0.191 0.000 0.445 21 G HA3 0.342 4.187 3.960 -0.191 0.000 0.445 21 G C -0.628 174.119 174.900 -0.255 0.000 1.486 21 G CA -0.316 44.465 45.100 -0.532 0.000 0.991 21 G HN 1.179 nan 8.290 nan 0.000 0.660 22 S N -0.572 115.259 115.700 0.219 0.000 2.569 22 S HA 0.481 4.836 4.470 -0.191 0.000 0.274 22 S C 1.367 176.069 174.600 0.170 0.000 1.353 22 S CA 0.440 58.828 58.200 0.312 0.000 1.023 22 S CB 0.872 64.272 63.200 0.334 0.000 0.876 22 S HN 1.756 nan 8.310 nan 0.000 0.540 23 G N -0.320 108.578 108.800 0.163 0.000 2.305 23 G HA2 0.403 4.249 3.960 -0.191 0.000 0.243 23 G HA3 0.403 4.249 3.960 -0.191 0.000 0.243 23 G C 1.079 176.050 174.900 0.119 0.000 1.288 23 G CA -0.046 45.127 45.100 0.122 0.000 0.901 23 G HN 1.544 nan 8.290 nan 0.000 0.516 24 G N 0.019 108.882 108.800 0.106 0.000 2.157 24 G HA2 -0.211 3.635 3.960 -0.191 0.000 0.248 24 G HA3 -0.211 3.635 3.960 -0.191 0.000 0.248 24 G C 1.186 176.151 174.900 0.108 0.000 0.979 24 G CA 0.800 45.963 45.100 0.105 0.000 0.650 24 G HN 1.914 nan 8.290 nan 0.000 0.529 25 V N -2.683 117.295 119.914 0.107 0.000 2.871 25 V HA 0.546 4.551 4.120 -0.191 0.000 0.256 25 V C 1.920 178.054 176.094 0.068 0.000 1.082 25 V CA 1.782 64.142 62.300 0.101 0.000 1.105 25 V CB -0.044 31.851 31.823 0.121 0.000 0.713 25 V HN 2.219 nan 8.190 nan 0.000 0.473 26 G N 0.025 108.867 108.800 0.070 0.000 2.147 26 G HA2 -0.167 3.678 3.960 -0.191 0.000 0.128 26 G HA3 -0.167 3.678 3.960 -0.191 0.000 0.128 26 G C 0.506 175.434 174.900 0.046 0.000 1.026 26 G CA 0.197 45.340 45.100 0.072 0.000 0.693 26 G HN 0.443 nan 8.290 nan 0.000 0.499 27 K N 0.552 120.970 120.400 0.029 0.000 2.032 27 K HA -0.058 4.147 4.320 -0.191 0.000 0.209 27 K C 2.591 179.191 176.600 0.000 0.000 1.048 27 K CA 1.799 58.090 56.287 0.006 0.000 0.927 27 K CB -0.223 32.273 32.500 -0.008 0.000 0.712 27 K HN 0.291 nan 8.250 nan 0.000 0.441 28 S N 0.812 116.506 115.700 -0.011 0.000 2.355 28 S HA -0.120 4.235 4.470 -0.191 0.000 0.222 28 S C 2.182 176.711 174.600 -0.118 0.000 1.031 28 S CA 1.166 59.288 58.200 -0.129 0.000 0.993 28 S CB -0.261 62.852 63.200 -0.144 0.000 0.859 28 S HN 0.443 nan 8.310 nan 0.000 0.453 29 A N 1.484 124.308 122.820 0.007 0.000 1.908 29 A HA -0.049 4.157 4.320 -0.191 0.000 0.218 29 A C 2.133 179.776 177.584 0.100 0.000 1.181 29 A CA 1.240 53.334 52.037 0.095 0.000 0.627 29 A CB -0.807 18.343 19.000 0.250 0.000 0.818 29 A HN 0.443 nan 8.150 nan 0.000 0.445 30 L N -0.744 120.532 121.223 0.088 0.000 2.017 30 L HA -0.185 4.041 4.340 -0.191 0.000 0.208 30 L C 2.845 179.792 176.870 0.128 0.000 1.073 30 L CA 1.878 56.799 54.840 0.136 0.000 0.745 30 L CB -0.896 41.243 42.059 0.134 0.000 0.894 30 L HN 0.375 nan 8.230 nan 0.000 0.432 31 T N 0.084 114.648 114.554 0.016 0.000 2.746 31 T HA -0.157 4.079 4.350 -0.191 0.000 0.267 31 T C 1.925 176.388 174.700 -0.395 0.000 1.039 31 T CA 1.250 63.227 62.100 -0.205 0.000 1.142 31 T CB -0.237 68.450 68.868 -0.301 0.000 0.866 31 T HN 0.188 nan 8.240 nan 0.000 0.444 32 L N 0.586 121.624 121.223 -0.308 0.000 2.156 32 L HA -0.036 4.189 4.340 -0.191 0.000 0.208 32 L C 2.833 179.638 176.870 -0.107 0.000 1.095 32 L CA 0.810 55.510 54.840 -0.233 0.000 0.770 32 L CB -0.418 41.572 42.059 -0.116 0.000 0.914 32 L HN 0.185 nan 8.230 nan 0.000 0.439 33 Q N 0.252 120.035 119.800 -0.028 0.000 2.050 33 Q HA -0.244 3.981 4.340 -0.191 0.000 0.202 33 Q C 2.052 178.021 176.000 -0.050 0.000 0.980 33 Q CA 1.938 57.754 55.803 0.022 0.000 0.840 33 Q CB -0.464 28.329 28.738 0.090 0.000 0.898 33 Q HN 0.384 nan 8.270 nan 0.000 0.424 34 F N -0.328 119.460 119.950 -0.268 0.000 2.095 34 F HA -0.222 4.194 4.527 -0.185 0.000 0.298 34 F C 1.832 177.358 175.800 -0.456 0.000 1.104 34 F CA 1.575 59.325 58.000 -0.416 0.000 1.232 34 F CB -0.211 38.228 39.000 -0.934 0.000 0.987 34 F HN 0.128 nan 8.300 nan 0.000 0.475 35 M N -1.131 118.089 119.600 -0.634 0.000 2.099 35 M HA -0.165 4.200 4.480 -0.191 0.000 0.262 35 M C 1.442 177.198 176.300 -0.907 0.000 1.067 35 M CA 1.891 56.608 55.300 -0.972 0.000 1.124 35 M CB -1.330 30.451 32.600 -1.365 0.000 1.353 35 M HN 0.300 nan 8.290 nan 0.000 0.410 36 Y N -0.841 119.336 120.300 -0.205 0.000 2.626 36 Y HA 0.182 4.619 4.550 -0.190 0.000 0.248 36 Y C -0.215 175.628 175.900 -0.095 0.000 1.147 36 Y CA -0.990 57.033 58.100 -0.129 0.000 1.219 36 Y CB 0.419 38.828 38.460 -0.083 0.000 1.279 36 Y HN 0.241 nan 8.280 nan 0.000 0.541 37 D N 2.487 122.875 120.400 -0.021 0.000 2.697 37 D HA -0.180 4.345 4.640 -0.191 0.000 0.238 37 D C -0.372 175.958 176.300 0.050 0.000 1.152 37 D CA 1.345 55.343 54.000 -0.003 0.000 0.666 37 D CB -1.019 39.766 40.800 -0.024 0.000 1.037 37 D HN 0.762 nan 8.370 nan 0.000 0.423 38 E N -0.639 119.611 120.200 0.083 0.000 2.356 38 E HA 0.503 4.739 4.350 -0.191 0.000 0.275 38 E C -0.955 175.754 176.600 0.180 0.000 0.904 38 E CA -1.050 55.417 56.400 0.112 0.000 0.757 38 E CB 1.493 31.247 29.700 0.091 0.000 1.232 38 E HN -0.053 nan 8.360 nan 0.000 0.442 39 F N 2.871 122.831 119.950 0.017 0.000 2.371 39 F HA 0.358 4.770 4.527 -0.192 0.000 0.363 39 F C -1.203 174.615 175.800 0.029 0.000 1.122 39 F CA -1.074 56.937 58.000 0.018 0.000 1.129 39 F CB 0.982 39.991 39.000 0.015 0.000 1.173 39 F HN 0.299 nan 8.300 nan 0.000 0.489 40 V N 6.773 126.537 119.914 -0.249 0.000 2.333 40 V HA 0.268 4.273 4.120 -0.191 0.000 0.274 40 V C -0.171 175.650 176.094 -0.455 0.000 1.028 40 V CA -0.726 61.412 62.300 -0.271 0.000 0.851 40 V CB 1.016 32.810 31.823 -0.049 0.000 1.000 40 V HN 0.636 nan 8.190 nan 0.000 0.456 41 E N 3.505 123.409 120.200 -0.495 0.000 2.266 41 E HA 0.284 4.520 4.350 -0.191 0.000 0.277 41 E C -0.374 176.149 176.600 -0.129 0.000 1.018 41 E CA -0.578 55.580 56.400 -0.405 0.000 0.840 41 E CB 0.696 30.158 29.700 -0.397 0.000 1.082 41 E HN 0.674 nan 8.360 nan 0.000 0.395 42 D N 1.536 121.907 120.400 -0.049 0.000 2.686 42 D HA -0.262 4.263 4.640 -0.191 0.000 0.235 42 D C -0.602 175.727 176.300 0.049 0.000 1.160 42 D CA 0.934 54.942 54.000 0.013 0.000 0.645 42 D CB -1.436 39.359 40.800 -0.007 0.000 1.039 42 D HN 0.453 nan 8.370 nan 0.000 0.423 43 Y N 0.981 121.261 120.300 -0.034 0.000 2.597 43 Y HA 0.002 4.438 4.550 -0.191 0.000 0.336 43 Y C 1.058 176.964 175.900 0.009 0.000 1.216 43 Y CA 0.061 58.157 58.100 -0.007 0.000 1.463 43 Y CB 0.527 38.995 38.460 0.014 0.000 1.303 43 Y HN 0.056 nan 8.280 nan 0.000 0.576 44 E N 7.839 127.753 120.200 -0.476 0.000 2.905 44 E HA -0.114 4.122 4.350 -0.191 0.000 0.240 44 E C -1.818 174.721 176.600 -0.101 0.000 0.990 44 E CA -0.815 55.405 56.400 -0.299 0.000 0.954 44 E CB 0.597 30.061 29.700 -0.392 0.000 0.908 44 E HN 0.564 nan 8.360 nan 0.000 0.532 45 P HA -0.191 nan 4.420 nan 0.000 0.216 45 P C 0.981 178.317 177.300 0.061 0.000 1.153 45 P CA 1.704 64.840 63.100 0.061 0.000 0.858 45 P CB 0.113 31.841 31.700 0.047 0.000 0.789 46 T N -4.805 109.762 114.554 0.021 0.000 3.144 46 T HA 0.117 4.352 4.350 -0.191 0.000 0.249 46 T C 0.516 175.230 174.700 0.023 0.000 1.089 46 T CA -0.260 61.853 62.100 0.023 0.000 0.989 46 T CB -0.405 68.467 68.868 0.007 0.000 0.992 46 T HN -0.011 nan 8.240 nan 0.000 0.540 47 K N 1.400 121.817 120.400 0.029 0.000 2.183 47 K HA 0.659 4.864 4.320 -0.191 0.000 0.274 47 K C -0.687 176.019 176.600 0.177 0.000 1.009 47 K CA -0.652 55.665 56.287 0.049 0.000 0.888 47 K CB 1.046 33.492 32.500 -0.089 0.000 1.078 47 K HN 0.277 nan 8.250 nan 0.000 0.459 48 A N 3.516 126.407 122.820 0.118 0.000 2.337 48 A HA 0.537 4.742 4.320 -0.191 0.000 0.331 48 A C -1.150 176.484 177.584 0.084 0.000 1.137 48 A CA -0.554 51.546 52.037 0.105 0.000 0.807 48 A CB 1.275 20.295 19.000 0.032 0.000 1.250 48 A HN 0.803 nan 8.150 nan 0.000 0.468 49 D N -0.503 119.927 120.400 0.051 0.000 2.609 49 D HA 0.568 5.093 4.640 -0.191 0.000 0.239 49 D C -0.993 175.179 176.300 -0.213 0.000 1.229 49 D CA -0.057 53.873 54.000 -0.118 0.000 0.808 49 D CB 2.324 42.998 40.800 -0.210 0.000 1.448 49 D HN 0.348 nan 8.370 nan 0.000 0.433 50 S N 0.777 116.280 115.700 -0.328 0.000 2.549 50 S HA 0.696 5.051 4.470 -0.191 0.000 0.297 50 S C -1.055 173.274 174.600 -0.451 0.000 1.115 50 S CA -0.459 57.598 58.200 -0.238 0.000 1.059 50 S CB 0.791 63.918 63.200 -0.122 0.000 1.046 50 S HN 0.281 nan 8.310 nan 0.000 0.506 51 Y N 0.557 120.842 120.300 -0.026 0.000 2.512 51 Y HA 0.662 5.096 4.550 -0.193 0.000 0.348 51 Y C 0.143 176.017 175.900 -0.043 0.000 0.990 51 Y CA -0.965 57.116 58.100 -0.032 0.000 1.033 51 Y CB 1.740 40.154 38.460 -0.076 0.000 1.259 51 Y HN 0.509 nan 8.280 nan 0.000 0.461 52 R N 2.508 123.073 120.500 0.109 0.000 2.604 52 R HA 0.605 4.830 4.340 -0.191 0.000 0.281 52 R C -1.807 174.500 176.300 0.012 0.000 1.020 52 R CA -0.895 55.229 56.100 0.040 0.000 0.899 52 R CB 1.672 31.980 30.300 0.015 0.000 1.205 52 R HN 0.840 nan 8.270 nan 0.000 0.450 53 K N 2.547 122.936 120.400 -0.018 0.000 2.546 53 K HA 0.368 4.574 4.320 -0.191 0.000 0.264 53 K C -1.433 175.138 176.600 -0.049 0.000 0.937 53 K CA -1.045 55.211 56.287 -0.053 0.000 0.833 53 K CB 2.023 34.443 32.500 -0.134 0.000 1.378 53 K HN 0.309 nan 8.250 nan 0.000 0.432 54 K N 1.963 122.336 120.400 -0.045 0.000 2.322 54 K HA 0.313 4.519 4.320 -0.191 0.000 0.283 54 K C -0.204 176.379 176.600 -0.029 0.000 1.042 54 K CA -0.681 55.587 56.287 -0.033 0.000 0.958 54 K CB 1.321 33.808 32.500 -0.022 0.000 0.984 54 K HN 0.514 nan 8.250 nan 0.000 0.473 55 V N -0.893 119.017 119.914 -0.006 0.000 3.078 55 V HA 0.480 4.485 4.120 -0.191 0.000 0.311 55 V C -0.527 175.626 176.094 0.098 0.000 1.138 55 V CA -1.187 61.144 62.300 0.052 0.000 1.007 55 V CB 1.905 33.739 31.823 0.019 0.000 1.045 55 V HN 0.353 nan 8.190 nan 0.000 0.432 56 V N 3.576 123.595 119.914 0.175 0.000 2.348 56 V HA 0.440 4.446 4.120 -0.191 0.000 0.270 56 V C -0.287 175.983 176.094 0.294 0.000 1.037 56 V CA -0.156 62.245 62.300 0.168 0.000 0.872 56 V CB 0.998 32.886 31.823 0.109 0.000 1.002 56 V HN 0.772 nan 8.190 nan 0.000 0.464 57 L N 5.472 126.839 121.223 0.240 0.000 2.277 57 L HA 0.563 4.789 4.340 -0.191 0.000 0.284 57 L C 0.231 177.212 176.870 0.185 0.000 1.028 57 L CA 0.250 55.266 54.840 0.295 0.000 0.835 57 L CB 0.493 42.683 42.059 0.220 0.000 1.215 57 L HN 0.710 nan 8.230 nan 0.000 0.425 58 D N 4.805 125.303 120.400 0.162 0.000 2.697 58 D HA -0.219 4.307 4.640 -0.191 0.000 0.235 58 D C 1.114 177.459 176.300 0.075 0.000 1.167 58 D CA 1.325 55.382 54.000 0.096 0.000 0.656 58 D CB -0.942 39.910 40.800 0.087 0.000 1.025 58 D HN 1.192 nan 8.370 nan 0.000 0.419 59 G N -0.542 108.301 108.800 0.072 0.000 2.184 59 G HA2 -0.319 3.526 3.960 -0.191 0.000 0.264 59 G HA3 -0.319 3.526 3.960 -0.191 0.000 0.264 59 G C 0.011 174.944 174.900 0.054 0.000 0.975 59 G CA 0.497 45.629 45.100 0.053 0.000 0.642 59 G HN 0.439 nan 8.290 nan 0.000 0.536 60 E N 0.776 121.019 120.200 0.070 0.000 2.187 60 E HA 0.328 4.564 4.350 -0.191 0.000 0.268 60 E C -0.240 176.396 176.600 0.061 0.000 0.896 60 E CA -0.587 55.849 56.400 0.059 0.000 0.766 60 E CB 1.242 30.979 29.700 0.061 0.000 1.142 60 E HN 0.493 nan 8.360 nan 0.000 0.408 61 E N 1.914 122.137 120.200 0.038 0.000 2.257 61 E HA 0.242 4.478 4.350 -0.191 0.000 0.278 61 E C 0.078 176.680 176.600 0.003 0.000 1.049 61 E CA -0.180 56.236 56.400 0.026 0.000 0.876 61 E CB 1.120 30.829 29.700 0.014 0.000 1.035 61 E HN 0.275 nan 8.360 nan 0.000 0.419 62 V N 0.239 120.148 119.914 -0.008 0.000 3.160 62 V HA 0.464 4.469 4.120 -0.191 0.000 0.310 62 V C -0.711 175.336 176.094 -0.080 0.000 1.181 62 V CA -1.159 61.098 62.300 -0.071 0.000 1.047 62 V CB 2.126 33.892 31.823 -0.094 0.000 1.068 62 V HN 0.527 nan 8.190 nan 0.000 0.441 63 Q N 0.969 120.690 119.800 -0.131 0.000 2.312 63 Q HA 0.639 4.864 4.340 -0.191 0.000 0.263 63 Q C -1.171 174.769 176.000 -0.100 0.000 0.995 63 Q CA -0.657 55.090 55.803 -0.094 0.000 0.853 63 Q CB 2.858 31.549 28.738 -0.078 0.000 1.300 63 Q HN 0.829 nan 8.270 nan 0.000 0.448 64 I N 1.587 122.133 120.570 -0.041 0.000 2.437 64 I HA 0.277 4.333 4.170 -0.191 0.000 0.298 64 I C -1.065 175.053 176.117 0.003 0.000 0.984 64 I CA -0.327 60.969 61.300 -0.006 0.000 1.214 64 I CB 1.147 39.157 38.000 0.017 0.000 1.365 64 I HN 0.560 nan 8.210 nan 0.000 0.469 65 D N 8.459 128.863 120.400 0.006 0.000 2.481 65 D HA 0.413 4.938 4.640 -0.191 0.000 0.246 65 D C -1.025 175.285 176.300 0.018 0.000 1.109 65 D CA -0.287 53.719 54.000 0.010 0.000 0.845 65 D CB 1.382 42.178 40.800 -0.007 0.000 1.160 65 D HN 0.369 nan 8.370 nan 0.000 0.534 66 I N 3.750 124.354 120.570 0.056 0.000 2.389 66 I HA 0.223 4.279 4.170 -0.191 0.000 0.288 66 I C -0.408 175.762 176.117 0.090 0.000 0.999 66 I CA -1.090 60.255 61.300 0.075 0.000 1.129 66 I CB 2.086 40.145 38.000 0.099 0.000 1.288 66 I HN 0.195 nan 8.210 nan 0.000 0.444 67 L N 6.412 127.639 121.223 0.006 0.000 2.255 67 L HA 0.389 4.615 4.340 -0.191 0.000 0.289 67 L C -0.372 176.481 176.870 -0.028 0.000 1.046 67 L CA -0.004 54.813 54.840 -0.038 0.000 0.816 67 L CB 0.733 42.702 42.059 -0.151 0.000 1.197 67 L HN 0.449 nan 8.230 nan 0.000 0.427 68 D N 3.424 123.861 120.400 0.062 0.000 2.422 68 D HA 0.167 4.692 4.640 -0.191 0.000 0.227 68 D C -0.083 176.215 176.300 -0.003 0.000 1.190 68 D CA -0.094 53.938 54.000 0.053 0.000 0.905 68 D CB 0.518 41.410 40.800 0.153 0.000 1.034 68 D HN 0.664 nan 8.370 nan 0.000 0.507 69 T N 0.498 115.004 114.554 -0.080 0.000 2.918 69 T HA 0.516 4.751 4.350 -0.191 0.000 0.302 69 T C 1.177 175.877 174.700 -0.002 0.000 1.045 69 T CA -0.318 61.717 62.100 -0.109 0.000 1.114 69 T CB 1.822 70.581 68.868 -0.182 0.000 0.965 69 T HN 0.254 nan 8.240 nan 0.000 0.540 70 A N 2.193 125.029 122.820 0.027 0.000 1.849 70 A HA 0.585 4.790 4.320 -0.191 0.000 0.214 70 A C 2.110 179.728 177.584 0.057 0.000 1.269 70 A CA 0.974 53.045 52.037 0.058 0.000 0.605 70 A CB -1.231 17.802 19.000 0.055 0.000 0.937 70 A HN 2.149 nan 8.150 nan 0.000 0.461 71 G N -2.154 106.681 108.800 0.059 0.000 2.232 71 G HA2 -0.266 3.579 3.960 -0.191 0.000 0.226 71 G HA3 -0.266 3.579 3.960 -0.191 0.000 0.226 71 G C 0.824 175.750 174.900 0.043 0.000 0.996 71 G CA 0.805 45.957 45.100 0.086 0.000 0.626 71 G HN 0.429 nan 8.290 nan 0.000 0.509 72 Q N 0.426 120.238 119.800 0.020 0.000 2.364 72 Q HA 0.203 4.429 4.340 -0.191 0.000 0.207 72 Q C 1.655 177.594 176.000 -0.101 0.000 0.970 72 Q CA 1.671 57.472 55.803 -0.002 0.000 0.888 72 Q CB 0.041 28.789 28.738 0.017 0.000 0.951 72 Q HN 0.743 nan 8.270 nan 0.000 0.469 73 E N -0.185 119.895 120.200 -0.200 0.000 2.876 73 E HA 0.082 4.317 4.350 -0.191 0.000 0.208 73 E C -0.870 175.307 176.600 -0.705 0.000 0.981 73 E CA -0.138 55.958 56.400 -0.507 0.000 1.174 73 E CB 0.731 30.251 29.700 -0.300 0.000 1.047 73 E HN 0.154 nan 8.360 nan 0.000 0.477 74 D N 1.368 121.540 120.400 -0.379 0.000 2.494 74 D HA 0.101 4.626 4.640 -0.191 0.000 0.217 74 D C -0.280 175.871 176.300 -0.250 0.000 1.153 74 D CA 0.058 53.910 54.000 -0.248 0.000 0.954 74 D CB -0.260 40.528 40.800 -0.020 0.000 1.034 74 D HN 0.147 nan 8.370 nan 0.000 0.518 75 Y N 0.504 120.778 120.300 -0.043 0.000 2.335 75 Y HA 0.148 4.583 4.550 -0.192 0.000 0.348 75 Y C 2.071 177.911 175.900 -0.101 0.000 1.280 75 Y CA -0.867 57.203 58.100 -0.050 0.000 1.504 75 Y CB 0.593 39.035 38.460 -0.030 0.000 1.366 75 Y HN 0.300 nan 8.280 nan 0.000 0.621 76 A N 1.382 124.267 122.820 0.108 0.000 1.909 76 A HA -0.355 3.850 4.320 -0.191 0.000 0.221 76 A C 2.247 179.795 177.584 -0.060 0.000 1.223 76 A CA 2.855 54.893 52.037 0.001 0.000 0.658 76 A CB -1.598 17.411 19.000 0.015 0.000 0.831 76 A HN 0.914 nan 8.150 nan 0.000 0.462 77 A N -0.884 121.921 122.820 -0.024 0.000 1.969 77 A HA 0.025 4.230 4.320 -0.191 0.000 0.218 77 A C 2.139 179.657 177.584 -0.111 0.000 1.169 77 A CA 1.433 53.441 52.037 -0.049 0.000 0.635 77 A CB -0.530 18.463 19.000 -0.011 0.000 0.810 77 A HN 0.535 nan 8.150 nan 0.000 0.445 78 I N -0.123 120.372 120.570 -0.126 0.000 2.163 78 I HA -0.272 3.783 4.170 -0.191 0.000 0.240 78 I C 2.712 178.460 176.117 -0.616 0.000 1.081 78 I CA 1.828 63.000 61.300 -0.214 0.000 1.353 78 I CB -0.268 37.664 38.000 -0.113 0.000 1.054 78 I HN 0.459 nan 8.210 nan 0.000 0.407 79 R N 0.678 120.707 120.500 -0.785 0.000 2.092 79 R HA -0.100 4.125 4.340 -0.191 0.000 0.231 79 R C 1.555 177.155 176.300 -1.167 0.000 1.119 79 R CA 1.520 56.724 56.100 -1.494 0.000 0.970 79 R CB -0.898 28.806 30.300 -0.993 0.000 0.864 79 R HN 0.193 nan 8.270 nan 0.000 0.440 80 D N 0.442 120.530 120.400 -0.521 0.000 2.144 80 D HA -0.154 4.371 4.640 -0.191 0.000 0.199 80 D C 1.468 177.692 176.300 -0.126 0.000 0.984 80 D CA 1.419 55.297 54.000 -0.203 0.000 0.834 80 D CB -0.478 40.273 40.800 -0.082 0.000 0.955 80 D HN 0.402 nan 8.370 nan 0.000 0.465 81 N N 0.009 118.602 118.700 -0.177 0.000 2.084 81 N HA -0.211 4.414 4.740 -0.191 0.000 0.190 81 N C 1.927 177.464 175.510 0.046 0.000 1.030 81 N CA 1.499 54.518 53.050 -0.051 0.000 0.849 81 N CB -0.303 38.159 38.487 -0.041 0.000 1.012 81 N HN 0.452 nan 8.380 nan 0.000 0.423 82 Y N -2.577 117.724 120.300 0.000 0.000 2.420 82 Y HA 0.202 4.632 4.550 -0.200 0.000 0.292 82 Y C 1.727 177.788 175.900 0.268 0.000 1.119 82 Y CA 0.077 58.216 58.100 0.065 0.000 1.229 82 Y CB -0.704 37.763 38.460 0.011 0.000 1.026 82 Y HN -0.002 nan 8.280 nan 0.000 0.554 83 F N 1.300 121.471 119.950 0.369 0.000 2.171 83 F HA -0.133 4.307 4.527 -0.145 0.000 0.300 83 F C 2.557 178.560 175.800 0.338 0.000 1.090 83 F CA 0.780 59.038 58.000 0.429 0.000 1.293 83 F CB -0.168 38.954 39.000 0.202 0.000 1.013 83 F HN -0.001 nan 8.300 nan 0.000 0.486 84 R N 0.321 121.044 120.500 0.372 0.000 2.075 84 R HA -0.129 4.096 4.340 -0.191 0.000 0.232 84 R C 2.414 178.839 176.300 0.208 0.000 1.126 84 R CA 1.690 57.933 56.100 0.239 0.000 0.963 84 R CB -0.540 29.847 30.300 0.145 0.000 0.858 84 R HN 0.286 nan 8.270 nan 0.000 0.435 85 S N 0.122 115.942 115.700 0.200 0.000 2.406 85 S HA -0.014 4.341 4.470 -0.191 0.000 0.228 85 S C 1.304 175.972 174.600 0.113 0.000 1.020 85 S CA 0.412 58.696 58.200 0.139 0.000 0.965 85 S CB -0.428 62.846 63.200 0.123 0.000 0.798 85 S HN 0.316 nan 8.310 nan 0.000 0.488 86 G N 0.761 109.648 108.800 0.144 0.000 2.432 86 G HA2 0.316 4.162 3.960 -0.191 0.000 0.239 86 G HA3 0.316 4.162 3.960 -0.191 0.000 0.239 86 G C 0.177 175.032 174.900 -0.075 0.000 1.291 86 G CA -0.383 44.673 45.100 -0.073 0.000 0.863 86 G HN 0.537 nan 8.290 nan 0.000 0.560 87 E N 0.858 120.958 120.200 -0.166 0.000 2.340 87 E HA 0.221 4.457 4.350 -0.191 0.000 0.198 87 E C 1.175 177.721 176.600 -0.089 0.000 0.961 87 E CA 0.408 56.776 56.400 -0.054 0.000 0.905 87 E CB 0.861 30.555 29.700 -0.009 0.000 0.884 87 E HN 0.563 nan 8.360 nan 0.000 0.491 88 G N 0.400 109.007 108.800 -0.321 0.000 2.696 88 G HA2 0.555 4.401 3.960 -0.191 0.000 0.295 88 G HA3 0.555 4.401 3.960 -0.191 0.000 0.295 88 G C -1.616 172.935 174.900 -0.582 0.000 1.398 88 G CA -0.669 44.290 45.100 -0.234 0.000 0.920 88 G HN -0.045 nan 8.290 nan 0.000 0.492 89 F N 0.223 120.089 119.950 -0.141 0.000 2.518 89 F HA 0.495 4.932 4.527 -0.149 0.000 0.323 89 F C 0.081 175.614 175.800 -0.444 0.000 1.129 89 F CA -0.749 57.091 58.000 -0.267 0.000 0.920 89 F CB 2.428 41.257 39.000 -0.285 0.000 1.160 89 F HN 0.100 nan 8.300 nan 0.000 0.440 90 L N 3.714 124.771 121.223 -0.276 0.000 2.255 90 L HA 0.333 4.558 4.340 -0.191 0.000 0.289 90 L C -0.491 176.196 176.870 -0.305 0.000 1.046 90 L CA -0.502 54.123 54.840 -0.359 0.000 0.816 90 L CB 1.034 42.822 42.059 -0.451 0.000 1.197 90 L HN 0.688 nan 8.230 nan 0.000 0.427 91 C N 5.870 124.942 119.300 -0.380 0.000 2.200 91 C HA 0.547 4.892 4.460 -0.191 0.000 0.328 91 C C 0.307 175.322 174.990 0.042 0.000 1.148 91 C CA -0.456 58.448 59.018 -0.191 0.000 1.624 91 C CB -0.289 27.309 27.740 -0.237 0.000 2.167 91 C HN 0.548 nan 8.230 nan 0.000 0.484 92 V N 7.671 127.602 119.914 0.028 0.000 2.472 92 V HA 0.651 4.656 4.120 -0.191 0.000 0.290 92 V C -0.023 176.212 176.094 0.235 0.000 1.037 92 V CA -0.283 62.049 62.300 0.054 0.000 0.908 92 V CB 1.097 32.894 31.823 -0.044 0.000 0.985 92 V HN 0.790 nan 8.190 nan 0.000 0.454 93 F N 1.452 121.501 119.950 0.165 0.000 2.640 93 F HA 0.835 5.244 4.527 -0.196 0.000 0.324 93 F C -0.115 175.786 175.800 0.168 0.000 1.077 93 F CA -1.148 56.975 58.000 0.204 0.000 0.965 93 F CB 1.828 41.011 39.000 0.305 0.000 1.351 93 F HN 0.363 nan 8.300 nan 0.000 0.487 94 S N 1.629 117.489 115.700 0.267 0.000 2.480 94 S HA 0.364 4.720 4.470 -0.191 0.000 0.286 94 S C 1.089 175.842 174.600 0.255 0.000 1.180 94 S CA -0.672 57.599 58.200 0.119 0.000 1.075 94 S CB 0.420 63.705 63.200 0.143 0.000 0.996 94 S HN 0.862 nan 8.310 nan 0.000 0.487 95 I N 3.112 123.732 120.570 0.084 0.000 2.850 95 I HA -0.009 4.046 4.170 -0.191 0.000 0.266 95 I C 1.653 177.864 176.117 0.156 0.000 1.257 95 I CA 1.570 62.986 61.300 0.194 0.000 1.465 95 I CB -0.838 37.216 38.000 0.089 0.000 1.091 95 I HN 0.706 nan 8.210 nan 0.000 0.467 96 T N -2.473 112.157 114.554 0.127 0.000 3.107 96 T HA 0.219 4.454 4.350 -0.191 0.000 0.249 96 T C 0.596 175.367 174.700 0.118 0.000 1.096 96 T CA -0.074 62.085 62.100 0.100 0.000 1.012 96 T CB -0.084 68.829 68.868 0.075 0.000 0.977 96 T HN 0.402 nan 8.240 nan 0.000 0.527 97 E N 0.859 121.163 120.200 0.173 0.000 2.460 97 E HA 0.284 4.519 4.350 -0.191 0.000 0.249 97 E C 0.141 176.864 176.600 0.205 0.000 0.962 97 E CA -0.348 56.154 56.400 0.171 0.000 0.787 97 E CB 1.677 31.482 29.700 0.175 0.000 1.341 97 E HN 0.136 nan 8.360 nan 0.000 0.407 98 M N 2.557 122.243 119.600 0.144 0.000 2.149 98 M HA -0.170 4.195 4.480 -0.191 0.000 0.261 98 M C 1.410 177.811 176.300 0.168 0.000 1.064 98 M CA 2.019 57.403 55.300 0.140 0.000 1.102 98 M CB -0.057 32.591 32.600 0.080 0.000 1.369 98 M HN 0.395 nan 8.290 nan 0.000 0.408 99 E N -0.592 119.690 120.200 0.136 0.000 2.085 99 E HA -0.193 4.042 4.350 -0.191 0.000 0.194 99 E C 1.980 178.667 176.600 0.145 0.000 0.994 99 E CA 1.707 58.177 56.400 0.116 0.000 0.801 99 E CB -0.285 29.474 29.700 0.099 0.000 0.743 99 E HN 0.777 nan 8.360 nan 0.000 0.453 100 S N 0.481 116.308 115.700 0.211 0.000 2.383 100 S HA -0.173 4.182 4.470 -0.191 0.000 0.227 100 S C 1.903 176.679 174.600 0.293 0.000 1.026 100 S CA 0.647 59.020 58.200 0.287 0.000 0.981 100 S CB -0.435 62.969 63.200 0.340 0.000 0.818 100 S HN 0.324 nan 8.310 nan 0.000 0.472 101 F N 3.053 123.018 119.950 0.025 0.000 2.113 101 F HA 0.154 4.570 4.527 -0.184 0.000 0.297 101 F C 2.543 178.235 175.800 -0.181 0.000 1.103 101 F CA 0.890 58.676 58.000 -0.358 0.000 1.248 101 F CB -1.005 37.614 39.000 -0.635 0.000 0.999 101 F HN 0.285 nan 8.300 nan 0.000 0.475 102 A N 0.721 123.465 122.820 -0.126 0.000 1.908 102 A HA -0.149 4.056 4.320 -0.191 0.000 0.218 102 A C 2.400 179.877 177.584 -0.178 0.000 1.181 102 A CA 2.016 53.941 52.037 -0.187 0.000 0.627 102 A CB -1.681 17.299 19.000 -0.033 0.000 0.818 102 A HN 0.548 nan 8.150 nan 0.000 0.445 103 A N -0.243 122.531 122.820 -0.077 0.000 2.070 103 A HA -0.088 4.118 4.320 -0.191 0.000 0.220 103 A C 2.332 179.838 177.584 -0.130 0.000 1.159 103 A CA 2.359 54.322 52.037 -0.122 0.000 0.656 103 A CB -1.429 17.569 19.000 -0.004 0.000 0.800 103 A HN 0.852 nan 8.150 nan 0.000 0.453 104 T N -1.970 112.624 114.554 0.066 0.000 2.803 104 T HA -0.053 4.183 4.350 -0.191 0.000 0.269 104 T C 1.877 176.747 174.700 0.283 0.000 1.052 104 T CA 1.627 63.924 62.100 0.327 0.000 1.136 104 T CB -0.613 68.434 68.868 0.299 0.000 0.864 104 T HN 0.609 nan 8.240 nan 0.000 0.467 105 A N 2.237 125.147 122.820 0.150 0.000 1.972 105 A HA -0.112 4.093 4.320 -0.191 0.000 0.219 105 A C 2.173 179.693 177.584 -0.106 0.000 1.169 105 A CA 1.714 53.817 52.037 0.109 0.000 0.635 105 A CB -0.687 18.373 19.000 0.101 0.000 0.810 105 A HN 0.525 nan 8.150 nan 0.000 0.446 106 D N -0.421 119.861 120.400 -0.197 0.000 2.097 106 D HA -0.113 4.412 4.640 -0.191 0.000 0.197 106 D C 1.619 177.771 176.300 -0.246 0.000 0.984 106 D CA 1.182 55.011 54.000 -0.284 0.000 0.826 106 D CB -0.573 39.970 40.800 -0.429 0.000 0.973 106 D HN 0.462 nan 8.370 nan 0.000 0.460 107 F N 1.166 121.124 119.950 0.013 0.000 2.126 107 F HA -0.073 4.331 4.527 -0.205 0.000 0.299 107 F C 2.556 178.251 175.800 -0.174 0.000 1.096 107 F CA 0.765 58.764 58.000 -0.001 0.000 1.255 107 F CB -0.715 38.331 39.000 0.076 0.000 0.997 107 F HN -0.121 nan 8.300 nan 0.000 0.479 108 R N 0.640 121.121 120.500 -0.032 0.000 2.081 108 R HA -0.194 4.031 4.340 -0.191 0.000 0.235 108 R C 2.287 178.348 176.300 -0.398 0.000 1.131 108 R CA 1.735 57.639 56.100 -0.327 0.000 0.960 108 R CB -0.425 29.394 30.300 -0.801 0.000 0.856 108 R HN 0.416 nan 8.270 nan 0.000 0.436 109 E N -0.155 119.860 120.200 -0.309 0.000 2.058 109 E HA -0.249 3.986 4.350 -0.191 0.000 0.194 109 E C 1.847 178.340 176.600 -0.180 0.000 0.997 109 E CA 1.354 57.610 56.400 -0.240 0.000 0.801 109 E CB 0.109 29.707 29.700 -0.170 0.000 0.746 109 E HN 0.363 nan 8.360 nan 0.000 0.450 110 Q N 0.182 119.912 119.800 -0.118 0.000 2.119 110 Q HA -0.106 4.119 4.340 -0.191 0.000 0.201 110 Q C 2.354 178.291 176.000 -0.105 0.000 0.972 110 Q CA 0.923 56.723 55.803 -0.005 0.000 0.847 110 Q CB -0.204 28.652 28.738 0.197 0.000 0.903 110 Q HN 0.463 nan 8.270 nan 0.000 0.433 111 I N 0.447 120.737 120.570 -0.466 0.000 2.142 111 I HA -0.290 3.765 4.170 -0.191 0.000 0.240 111 I C 2.262 178.153 176.117 -0.376 0.000 1.078 111 I CA 0.990 61.848 61.300 -0.737 0.000 1.343 111 I CB -0.353 36.967 38.000 -1.132 0.000 1.046 111 I HN 0.115 nan 8.210 nan 0.000 0.405 112 L N 0.092 121.115 121.223 -0.334 0.000 2.079 112 L HA -0.213 4.012 4.340 -0.191 0.000 0.210 112 L C 2.742 179.528 176.870 -0.141 0.000 1.081 112 L CA 1.346 56.042 54.840 -0.239 0.000 0.752 112 L CB -0.581 41.312 42.059 -0.277 0.000 0.896 112 L HN 0.192 nan 8.230 nan 0.000 0.433 113 R N -0.371 120.062 120.500 -0.111 0.000 2.096 113 R HA -0.143 4.082 4.340 -0.191 0.000 0.235 113 R C 2.171 178.462 176.300 -0.015 0.000 1.127 113 R CA 1.729 57.798 56.100 -0.053 0.000 0.968 113 R CB -0.310 29.972 30.300 -0.030 0.000 0.861 113 R HN 0.427 nan 8.270 nan 0.000 0.440 114 V N -2.065 117.855 119.914 0.010 0.000 2.878 114 V HA 0.034 4.039 4.120 -0.191 0.000 0.250 114 V C 1.541 177.662 176.094 0.045 0.000 1.075 114 V CA 1.011 63.344 62.300 0.055 0.000 1.096 114 V CB -0.136 31.770 31.823 0.139 0.000 0.724 114 V HN 0.099 nan 8.190 nan 0.000 0.467 115 K N -0.081 120.326 120.400 0.012 0.000 2.323 115 K HA 0.149 4.355 4.320 -0.191 0.000 0.197 115 K C 0.468 177.068 176.600 -0.000 0.000 1.043 115 K CA 0.591 56.892 56.287 0.024 0.000 0.997 115 K CB 0.018 32.531 32.500 0.021 0.000 0.807 115 K HN 0.511 nan 8.250 nan 0.000 0.497 116 E N 1.710 121.894 120.200 -0.028 0.000 2.403 116 E HA -0.221 4.014 4.350 -0.191 0.000 0.241 116 E C -0.774 175.807 176.600 -0.031 0.000 1.201 116 E CA 0.786 57.166 56.400 -0.032 0.000 0.721 116 E CB -0.951 28.740 29.700 -0.015 0.000 1.245 116 E HN 0.261 nan 8.360 nan 0.000 0.392 117 D N -0.745 119.629 120.400 -0.043 0.000 2.478 117 D HA 0.120 4.645 4.640 -0.191 0.000 0.240 117 D C 0.397 176.658 176.300 -0.064 0.000 1.364 117 D CA -0.479 53.501 54.000 -0.034 0.000 0.987 117 D CB 0.985 41.785 40.800 -0.001 0.000 1.328 117 D HN 0.032 nan 8.370 nan 0.000 0.584 118 E N 1.765 121.919 120.200 -0.077 0.000 2.347 118 E HA -0.061 4.174 4.350 -0.191 0.000 0.196 118 E C 0.458 177.009 176.600 -0.081 0.000 1.008 118 E CA 0.347 56.679 56.400 -0.112 0.000 0.852 118 E CB 0.204 29.840 29.700 -0.107 0.000 0.783 118 E HN 0.402 nan 8.360 nan 0.000 0.505 119 N N 1.093 119.772 118.700 -0.035 0.000 2.370 119 N HA -0.022 4.604 4.740 -0.191 0.000 0.198 119 N C 0.216 175.743 175.510 0.028 0.000 1.156 119 N CA 0.058 53.106 53.050 -0.003 0.000 0.839 119 N CB 0.389 38.880 38.487 0.006 0.000 0.989 119 N HN -0.017 nan 8.380 nan 0.000 0.468 120 V N 2.913 122.846 119.914 0.031 0.000 2.557 120 V HA 0.039 4.044 4.120 -0.191 0.000 0.301 120 V C -2.053 174.146 176.094 0.176 0.000 1.026 120 V CA -1.196 61.170 62.300 0.109 0.000 1.137 120 V CB 0.322 32.213 31.823 0.115 0.000 0.917 120 V HN 0.066 nan 8.190 nan 0.000 0.484 121 P HA 0.152 nan 4.420 nan 0.000 0.261 121 P C -1.118 176.360 177.300 0.298 0.000 1.183 121 P CA 0.691 63.892 63.100 0.167 0.000 0.761 121 P CB -0.054 31.688 31.700 0.070 0.000 0.785 122 F N 4.170 124.170 119.950 0.083 0.000 2.639 122 F HA 0.448 4.876 4.527 -0.164 0.000 0.326 122 F C -1.993 173.862 175.800 0.093 0.000 1.150 122 F CA -0.817 57.247 58.000 0.107 0.000 1.057 122 F CB 1.111 40.150 39.000 0.065 0.000 1.300 122 F HN -0.016 nan 8.300 nan 0.000 0.486 123 L N 5.975 127.177 121.223 -0.035 0.000 2.362 123 L HA 0.566 4.791 4.340 -0.191 0.000 0.275 123 L C -1.233 175.659 176.870 0.037 0.000 0.998 123 L CA -0.758 54.126 54.840 0.073 0.000 0.820 123 L CB 1.809 43.837 42.059 -0.051 0.000 1.270 123 L HN 0.608 nan 8.230 nan 0.000 0.415 124 L N 4.716 126.147 121.223 0.346 0.000 2.281 124 L HA 0.565 4.790 4.340 -0.191 0.000 0.285 124 L C -0.832 176.253 176.870 0.357 0.000 1.074 124 L CA 0.108 55.231 54.840 0.471 0.000 0.817 124 L CB 1.133 43.596 42.059 0.673 0.000 1.168 124 L HN 0.331 nan 8.230 nan 0.000 0.434 125 V N 5.123 125.169 119.914 0.220 0.000 2.350 125 V HA 0.527 4.533 4.120 -0.191 0.000 0.285 125 V C 0.616 176.548 176.094 -0.270 0.000 1.014 125 V CA -0.469 61.800 62.300 -0.053 0.000 0.831 125 V CB 1.281 33.010 31.823 -0.157 0.000 1.000 125 V HN 0.900 nan 8.190 nan 0.000 0.433 126 G N 3.279 111.830 108.800 -0.416 0.000 2.457 126 G HA2 0.342 4.187 3.960 -0.191 0.000 0.316 126 G HA3 0.342 4.187 3.960 -0.191 0.000 0.316 126 G C -0.246 174.358 174.900 -0.492 0.000 1.030 126 G CA -0.260 44.327 45.100 -0.856 0.000 1.073 126 G HN 0.617 nan 8.290 nan 0.000 0.430 127 N N 1.262 119.700 118.700 -0.435 0.000 2.458 127 N HA 0.307 4.932 4.740 -0.191 0.000 0.271 127 N C 0.558 175.983 175.510 -0.143 0.000 1.210 127 N CA -0.507 52.412 53.050 -0.219 0.000 0.978 127 N CB 0.484 38.888 38.487 -0.139 0.000 1.206 127 N HN 0.489 nan 8.380 nan 0.000 0.536 128 K N -0.972 119.373 120.400 -0.093 0.000 3.200 128 K HA -0.154 4.051 4.320 -0.191 0.000 0.272 128 K C 0.433 176.996 176.600 -0.062 0.000 1.150 128 K CA 0.725 56.977 56.287 -0.059 0.000 0.801 128 K CB -2.401 30.093 32.500 -0.011 0.000 1.269 128 K HN 0.647 nan 8.250 nan 0.000 0.500 129 S N 0.317 115.966 115.700 -0.085 0.000 2.469 129 S HA -0.169 4.186 4.470 -0.191 0.000 0.238 129 S C 1.471 176.037 174.600 -0.057 0.000 0.998 129 S CA 1.299 59.456 58.200 -0.071 0.000 0.957 129 S CB -0.150 62.997 63.200 -0.088 0.000 0.764 129 S HN 0.521 nan 8.310 nan 0.000 0.514 130 D N 1.575 121.933 120.400 -0.070 0.000 2.350 130 D HA -0.086 4.439 4.640 -0.191 0.000 0.216 130 D C 1.121 177.400 176.300 -0.036 0.000 0.968 130 D CA 0.490 54.453 54.000 -0.061 0.000 0.894 130 D CB -0.288 40.458 40.800 -0.091 0.000 0.909 130 D HN 0.474 nan 8.370 nan 0.000 0.520 131 L N 1.063 122.271 121.223 -0.025 0.000 3.036 131 L HA 0.145 4.371 4.340 -0.191 0.000 0.237 131 L C 1.583 178.454 176.870 0.002 0.000 1.319 131 L CA -0.335 54.502 54.840 -0.004 0.000 1.112 131 L CB 0.280 42.344 42.059 0.010 0.000 1.480 131 L HN -0.213 nan 8.230 nan 0.000 0.506 132 E N 1.235 121.432 120.200 -0.005 0.000 2.171 132 E HA -0.247 3.988 4.350 -0.191 0.000 0.197 132 E C 1.529 178.132 176.600 0.005 0.000 0.997 132 E CA 1.630 58.030 56.400 -0.000 0.000 0.810 132 E CB 0.081 29.778 29.700 -0.006 0.000 0.738 132 E HN 0.682 nan 8.360 nan 0.000 0.467 133 D N 0.161 120.564 120.400 0.005 0.000 2.310 133 D HA -0.163 4.362 4.640 -0.191 0.000 0.212 133 D C 1.010 177.318 176.300 0.013 0.000 0.965 133 D CA 0.812 54.816 54.000 0.008 0.000 0.879 133 D CB 0.047 40.851 40.800 0.007 0.000 0.921 133 D HN -0.007 nan 8.370 nan 0.000 0.510 134 K N 0.411 120.822 120.400 0.017 0.000 2.537 134 K HA 0.130 4.336 4.320 -0.191 0.000 0.206 134 K C 0.348 176.965 176.600 0.029 0.000 1.041 134 K CA -0.515 55.787 56.287 0.024 0.000 1.090 134 K CB 1.044 33.562 32.500 0.030 0.000 0.833 134 K HN 0.143 nan 8.250 nan 0.000 0.493 135 R N 1.397 121.911 120.500 0.024 0.000 2.489 135 R HA 0.010 4.235 4.340 -0.191 0.000 0.287 135 R C 0.552 176.866 176.300 0.023 0.000 1.053 135 R CA 0.693 56.810 56.100 0.029 0.000 1.036 135 R CB 0.515 30.827 30.300 0.021 0.000 0.966 135 R HN 0.171 nan 8.270 nan 0.000 0.432 136 Q N 2.165 121.985 119.800 0.033 0.000 2.391 136 Q HA 0.143 4.369 4.340 -0.191 0.000 0.243 136 Q C -0.363 175.623 176.000 -0.024 0.000 0.874 136 Q CA 0.155 55.968 55.803 0.017 0.000 0.950 136 Q CB 1.284 30.047 28.738 0.041 0.000 1.103 136 Q HN 0.386 nan 8.270 nan 0.000 0.544 137 V N 2.588 122.485 119.914 -0.029 0.000 2.370 137 V HA 0.193 4.198 4.120 -0.191 0.000 0.279 137 V C 0.228 176.233 176.094 -0.148 0.000 1.029 137 V CA -0.685 61.511 62.300 -0.172 0.000 0.870 137 V CB 1.250 32.948 31.823 -0.208 0.000 0.984 137 V HN 0.221 nan 8.190 nan 0.000 0.451 138 S N 4.077 119.653 115.700 -0.205 0.000 2.585 138 S HA 0.246 4.602 4.470 -0.191 0.000 0.273 138 S C 1.104 175.612 174.600 -0.153 0.000 1.339 138 S CA -0.544 57.573 58.200 -0.138 0.000 1.028 138 S CB 1.536 64.659 63.200 -0.127 0.000 0.906 138 S HN 0.375 nan 8.310 nan 0.000 0.528 139 V N 1.850 121.732 119.914 -0.054 0.000 2.407 139 V HA -0.133 3.872 4.120 -0.191 0.000 0.248 139 V C 2.751 178.793 176.094 -0.087 0.000 1.055 139 V CA 2.281 64.582 62.300 0.002 0.000 1.049 139 V CB -1.425 30.446 31.823 0.079 0.000 0.662 139 V HN 1.047 nan 8.190 nan 0.000 0.455 140 E N 1.141 121.286 120.200 -0.091 0.000 2.033 140 E HA -0.308 3.927 4.350 -0.191 0.000 0.199 140 E C 2.210 178.715 176.600 -0.160 0.000 1.011 140 E CA 2.297 58.638 56.400 -0.100 0.000 0.815 140 E CB -0.395 29.258 29.700 -0.078 0.000 0.755 140 E HN 0.661 nan 8.360 nan 0.000 0.451 141 E N -0.722 119.345 120.200 -0.221 0.000 2.077 141 E HA -0.207 4.028 4.350 -0.191 0.000 0.193 141 E C 1.936 178.352 176.600 -0.307 0.000 0.989 141 E CA 1.096 57.341 56.400 -0.259 0.000 0.800 141 E CB -0.275 29.224 29.700 -0.335 0.000 0.746 141 E HN 0.400 nan 8.360 nan 0.000 0.452 142 A N 1.075 123.590 122.820 -0.508 0.000 1.898 142 A HA -0.162 4.043 4.320 -0.191 0.000 0.216 142 A C 2.015 179.254 177.584 -0.576 0.000 1.181 142 A CA 1.424 53.100 52.037 -0.603 0.000 0.620 142 A CB -0.285 18.126 19.000 -0.981 0.000 0.819 142 A HN 0.099 nan 8.150 nan 0.000 0.442 143 K N -0.304 119.839 120.400 -0.427 0.000 2.057 143 K HA -0.142 4.063 4.320 -0.191 0.000 0.207 143 K C 1.764 178.284 176.600 -0.133 0.000 1.049 143 K CA 1.435 57.622 56.287 -0.166 0.000 0.931 143 K CB -0.223 32.264 32.500 -0.022 0.000 0.714 143 K HN 0.380 nan 8.250 nan 0.000 0.440 144 N N 0.821 119.431 118.700 -0.151 0.000 2.120 144 N HA -0.176 4.450 4.740 -0.191 0.000 0.188 144 N C 1.702 177.093 175.510 -0.199 0.000 1.024 144 N CA 1.097 54.067 53.050 -0.133 0.000 0.852 144 N CB -0.206 38.212 38.487 -0.114 0.000 1.003 144 N HN 0.192 nan 8.380 nan 0.000 0.424 145 R N 0.707 121.034 120.500 -0.287 0.000 2.081 145 R HA -0.004 4.221 4.340 -0.191 0.000 0.235 145 R C 1.982 177.905 176.300 -0.628 0.000 1.131 145 R CA 1.391 57.149 56.100 -0.570 0.000 0.960 145 R CB -0.242 29.651 30.300 -0.679 0.000 0.856 145 R HN 0.177 nan 8.270 nan 0.000 0.436 146 A N 0.971 123.599 122.820 -0.320 0.000 1.908 146 A HA -0.210 3.995 4.320 -0.191 0.000 0.218 146 A C 1.929 179.520 177.584 0.012 0.000 1.181 146 A CA 1.805 53.808 52.037 -0.056 0.000 0.627 146 A CB -0.484 18.578 19.000 0.103 0.000 0.818 146 A HN 0.541 nan 8.150 nan 0.000 0.445 147 E N -0.891 119.292 120.200 -0.030 0.000 2.077 147 E HA -0.241 3.995 4.350 -0.191 0.000 0.193 147 E C 2.256 178.863 176.600 0.012 0.000 0.989 147 E CA 1.251 57.655 56.400 0.006 0.000 0.800 147 E CB -0.172 29.523 29.700 -0.010 0.000 0.746 147 E HN 0.793 nan 8.360 nan 0.000 0.452 148 Q N -0.260 119.512 119.800 -0.046 0.000 2.135 148 Q HA -0.186 4.039 4.340 -0.191 0.000 0.204 148 Q C 1.023 177.133 176.000 0.182 0.000 0.981 148 Q CA 1.313 57.119 55.803 0.006 0.000 0.856 148 Q CB 0.040 28.717 28.738 -0.101 0.000 0.902 148 Q HN 0.360 nan 8.270 nan 0.000 0.425 149 W N 0.661 121.919 121.300 -0.070 0.000 3.290 149 W HA 0.207 4.804 4.660 -0.104 0.000 0.287 149 W C 0.442 176.904 176.519 -0.095 0.000 1.288 149 W CA -0.046 57.225 57.345 -0.123 0.000 1.725 149 W CB -0.771 28.577 29.460 -0.186 0.000 1.103 149 W HN 0.270 nan 8.180 nan 0.000 0.670 150 N N 0.439 119.235 118.700 0.160 0.000 2.725 150 N HA -0.193 4.433 4.740 -0.191 0.000 0.251 150 N C -0.805 174.781 175.510 0.127 0.000 1.031 150 N CA 1.209 54.322 53.050 0.105 0.000 0.720 150 N CB -1.165 37.359 38.487 0.061 0.000 0.930 150 N HN 0.006 nan 8.380 nan 0.000 0.543 151 V N -3.064 116.961 119.914 0.184 0.000 3.141 151 V HA 0.710 4.716 4.120 -0.191 0.000 0.312 151 V C 0.211 176.436 176.094 0.218 0.000 1.157 151 V CA -1.343 61.096 62.300 0.231 0.000 1.041 151 V CB 2.061 34.115 31.823 0.385 0.000 1.071 151 V HN 0.144 nan 8.190 nan 0.000 0.441 152 N N 0.879 119.705 118.700 0.210 0.000 2.524 152 N HA 0.395 5.021 4.740 -0.191 0.000 0.283 152 N C -1.452 174.217 175.510 0.265 0.000 1.142 152 N CA -0.081 53.082 53.050 0.188 0.000 0.984 152 N CB 1.509 40.066 38.487 0.116 0.000 1.155 152 N HN 0.921 nan 8.380 nan 0.000 0.467 153 Y N 1.058 121.419 120.300 0.102 0.000 2.352 153 Y HA 0.482 4.915 4.550 -0.196 0.000 0.339 153 Y C -1.068 174.868 175.900 0.059 0.000 0.992 153 Y CA -0.737 57.429 58.100 0.109 0.000 1.100 153 Y CB 0.880 39.411 38.460 0.118 0.000 1.192 153 Y HN 0.156 nan 8.280 nan 0.000 0.458 154 V N 6.014 125.627 119.914 -0.501 0.000 2.638 154 V HA 0.340 4.345 4.120 -0.191 0.000 0.306 154 V C -0.859 174.830 176.094 -0.676 0.000 1.052 154 V CA -1.146 60.859 62.300 -0.492 0.000 0.885 154 V CB 1.876 33.561 31.823 -0.229 0.000 0.999 154 V HN 0.731 nan 8.190 nan 0.000 0.424 155 E N 2.748 122.607 120.200 -0.568 0.000 2.200 155 E HA 0.561 4.796 4.350 -0.191 0.000 0.283 155 E C -0.237 176.216 176.600 -0.245 0.000 1.015 155 E CA -0.306 55.850 56.400 -0.407 0.000 0.819 155 E CB 1.820 31.352 29.700 -0.279 0.000 1.081 155 E HN 0.858 nan 8.360 nan 0.000 0.397 156 T N -0.709 113.716 114.554 -0.215 0.000 2.930 156 T HA 0.566 4.802 4.350 -0.191 0.000 0.290 156 T C -0.329 174.294 174.700 -0.128 0.000 1.052 156 T CA -0.950 61.061 62.100 -0.149 0.000 1.017 156 T CB 1.869 70.657 68.868 -0.134 0.000 1.137 156 T HN 0.219 nan 8.240 nan 0.000 0.511 157 S N -0.513 115.122 115.700 -0.109 0.000 2.736 157 S HA 0.584 4.939 4.470 -0.191 0.000 0.285 157 S C 0.961 175.478 174.600 -0.138 0.000 1.163 157 S CA -0.206 57.916 58.200 -0.131 0.000 1.025 157 S CB 0.787 63.897 63.200 -0.150 0.000 1.030 157 S HN 1.136 nan 8.310 nan 0.000 0.486 158 A N 4.662 127.407 122.820 -0.124 0.000 2.121 158 A HA 0.031 4.236 4.320 -0.191 0.000 0.218 158 A C 1.921 179.267 177.584 -0.397 0.000 1.154 158 A CA 1.415 53.401 52.037 -0.085 0.000 0.679 158 A CB -0.324 18.741 19.000 0.109 0.000 0.795 158 A HN 0.814 nan 8.150 nan 0.000 0.458 159 K N -0.228 119.691 120.400 -0.803 0.000 2.076 159 K HA -0.102 4.104 4.320 -0.191 0.000 0.204 159 K C 1.800 178.073 176.600 -0.544 0.000 1.051 159 K CA 1.782 57.276 56.287 -1.322 0.000 0.949 159 K CB -0.134 31.710 32.500 -1.094 0.000 0.726 159 K HN 0.534 nan 8.250 nan 0.000 0.443 160 T N -2.529 111.836 114.554 -0.315 0.000 3.069 160 T HA 0.246 4.482 4.350 -0.191 0.000 0.252 160 T C 0.433 175.067 174.700 -0.109 0.000 1.053 160 T CA -0.113 61.885 62.100 -0.170 0.000 0.964 160 T CB 0.043 68.834 68.868 -0.129 0.000 1.005 160 T HN 0.360 nan 8.240 nan 0.000 0.532 161 R N -0.209 120.227 120.500 -0.106 0.000 3.840 161 R HA -0.120 4.105 4.340 -0.191 0.000 0.464 161 R C 0.537 176.817 176.300 -0.033 0.000 0.986 161 R CA 0.512 56.586 56.100 -0.043 0.000 1.305 161 R CB -2.634 27.652 30.300 -0.023 0.000 1.950 161 R HN 0.609 nan 8.270 nan 0.000 0.526 162 A N 1.831 124.615 122.820 -0.061 0.000 2.563 162 A HA 0.147 4.352 4.320 -0.191 0.000 0.256 162 A C 0.813 178.367 177.584 -0.049 0.000 1.056 162 A CA 1.254 53.257 52.037 -0.058 0.000 0.775 162 A CB -0.484 18.471 19.000 -0.076 0.000 0.973 162 A HN 0.577 nan 8.150 nan 0.000 0.516 163 N N 0.614 119.293 118.700 -0.034 0.000 2.732 163 N HA -0.229 4.396 4.740 -0.191 0.000 0.250 163 N C 0.801 176.319 175.510 0.013 0.000 1.097 163 N CA 0.634 53.667 53.050 -0.028 0.000 0.812 163 N CB -1.325 37.117 38.487 -0.074 0.000 1.148 163 N HN 0.447 nan 8.380 nan 0.000 0.572 164 V N 0.344 120.293 119.914 0.060 0.000 2.244 164 V HA -0.226 3.779 4.120 -0.191 0.000 0.244 164 V C 1.929 178.215 176.094 0.320 0.000 1.042 164 V CA 2.255 64.653 62.300 0.163 0.000 1.006 164 V CB -0.343 31.582 31.823 0.170 0.000 0.641 164 V HN 0.285 nan 8.190 nan 0.000 0.446 165 D N -0.098 120.499 120.400 0.328 0.000 2.133 165 D HA -0.206 4.319 4.640 -0.191 0.000 0.195 165 D C 2.121 178.667 176.300 0.411 0.000 0.997 165 D CA 1.553 55.850 54.000 0.496 0.000 0.840 165 D CB -0.281 40.694 40.800 0.292 0.000 0.947 165 D HN 0.445 nan 8.370 nan 0.000 0.452 166 K N 0.765 121.275 120.400 0.183 0.000 2.020 166 K HA -0.183 4.022 4.320 -0.191 0.000 0.212 166 K C 2.117 178.771 176.600 0.091 0.000 1.050 166 K CA 1.989 58.341 56.287 0.109 0.000 0.929 166 K CB -0.096 32.417 32.500 0.021 0.000 0.714 166 K HN 0.162 nan 8.250 nan 0.000 0.443 167 V N -1.355 118.558 119.914 -0.001 0.000 2.407 167 V HA -0.183 3.822 4.120 -0.191 0.000 0.248 167 V C 2.039 177.972 176.094 -0.268 0.000 1.055 167 V CA 1.530 63.728 62.300 -0.170 0.000 1.049 167 V CB -0.986 30.654 31.823 -0.306 0.000 0.662 167 V HN 0.177 nan 8.190 nan 0.000 0.455 168 F N -0.104 119.708 119.950 -0.229 0.000 2.163 168 F HA 0.141 4.556 4.527 -0.186 0.000 0.297 168 F C 2.124 177.738 175.800 -0.310 0.000 1.094 168 F CA 1.806 59.524 58.000 -0.470 0.000 1.290 168 F CB -0.645 37.618 39.000 -1.228 0.000 1.017 168 F HN 0.086 nan 8.300 nan 0.000 0.483 169 F N 0.583 120.548 119.950 0.024 0.000 2.146 169 F HA -0.175 4.237 4.527 -0.191 0.000 0.298 169 F C 2.191 177.986 175.800 -0.008 0.000 1.096 169 F CA 1.392 59.420 58.000 0.047 0.000 1.275 169 F CB -0.681 38.372 39.000 0.089 0.000 1.008 169 F HN -0.118 nan 8.300 nan 0.000 0.480 170 D N -0.010 120.476 120.400 0.142 0.000 2.117 170 D HA -0.166 4.359 4.640 -0.191 0.000 0.197 170 D C 2.228 178.519 176.300 -0.015 0.000 0.987 170 D CA 0.932 54.962 54.000 0.050 0.000 0.829 170 D CB -0.620 40.193 40.800 0.023 0.000 0.961 170 D HN 0.125 nan 8.370 nan 0.000 0.460 171 L N 0.222 121.400 121.223 -0.074 0.000 2.046 171 L HA -0.096 4.129 4.340 -0.191 0.000 0.208 171 L C 2.207 178.999 176.870 -0.131 0.000 1.077 171 L CA 1.471 56.244 54.840 -0.113 0.000 0.747 171 L CB -0.402 41.541 42.059 -0.194 0.000 0.896 171 L HN 0.018 nan 8.230 nan 0.000 0.432 172 M N -1.227 118.286 119.600 -0.144 0.000 2.108 172 M HA -0.241 4.124 4.480 -0.191 0.000 0.261 172 M C 2.401 178.541 176.300 -0.267 0.000 1.066 172 M CA 1.707 56.871 55.300 -0.227 0.000 1.107 172 M CB -0.395 32.114 32.600 -0.152 0.000 1.356 172 M HN 0.216 nan 8.290 nan 0.000 0.406 173 R N 0.057 120.495 120.500 -0.104 0.000 2.091 173 R HA -0.160 4.065 4.340 -0.191 0.000 0.238 173 R C 2.011 178.264 176.300 -0.078 0.000 1.136 173 R CA 1.485 57.548 56.100 -0.060 0.000 0.959 173 R CB -0.357 29.952 30.300 0.016 0.000 0.856 173 R HN 0.520 nan 8.270 nan 0.000 0.437 174 E N 0.464 120.623 120.200 -0.068 0.000 2.072 174 E HA -0.161 4.074 4.350 -0.191 0.000 0.191 174 E C 2.049 178.604 176.600 -0.076 0.000 0.985 174 E CA 1.054 57.428 56.400 -0.044 0.000 0.801 174 E CB -0.080 29.617 29.700 -0.006 0.000 0.750 174 E HN 0.322 nan 8.360 nan 0.000 0.452 175 I N 0.986 121.465 120.570 -0.151 0.000 2.226 175 I HA -0.287 3.768 4.170 -0.191 0.000 0.245 175 I C 2.773 178.773 176.117 -0.196 0.000 1.100 175 I CA 0.960 62.155 61.300 -0.176 0.000 1.374 175 I CB -0.327 37.522 38.000 -0.251 0.000 1.057 175 I HN 0.057 nan 8.210 nan 0.000 0.413 176 R N 1.694 121.999 120.500 -0.326 0.000 2.091 176 R HA -0.195 4.030 4.340 -0.191 0.000 0.238 176 R C 2.272 178.546 176.300 -0.045 0.000 1.136 176 R CA 1.910 57.908 56.100 -0.170 0.000 0.959 176 R CB -0.357 29.850 30.300 -0.155 0.000 0.856 176 R HN 0.364 nan 8.270 nan 0.000 0.437 177 A N 1.093 123.887 122.820 -0.043 0.000 1.933 177 A HA -0.179 4.026 4.320 -0.191 0.000 0.218 177 A C 2.219 179.804 177.584 0.001 0.000 1.175 177 A CA 1.554 53.585 52.037 -0.009 0.000 0.628 177 A CB -0.471 18.527 19.000 -0.004 0.000 0.814 177 A HN 0.342 nan 8.150 nan 0.000 0.444 178 R N 0.251 120.749 120.500 -0.004 0.000 2.092 178 R HA -0.022 4.203 4.340 -0.191 0.000 0.231 178 R C 1.853 178.165 176.300 0.019 0.000 1.119 178 R CA 1.937 58.044 56.100 0.011 0.000 0.970 178 R CB -0.394 29.915 30.300 0.015 0.000 0.864 178 R HN 0.520 nan 8.270 nan 0.000 0.440 179 K N -0.678 119.735 120.400 0.021 0.000 2.217 179 K HA -0.086 4.119 4.320 -0.191 0.000 0.202 179 K C 1.772 178.394 176.600 0.036 0.000 1.051 179 K CA 1.310 57.621 56.287 0.039 0.000 0.952 179 K CB -0.104 32.435 32.500 0.066 0.000 0.736 179 K HN 0.117 nan 8.250 nan 0.000 0.453 180 M N 1.827 121.444 119.600 0.029 0.000 2.374 180 M HA -0.117 4.249 4.480 -0.191 0.000 0.264 180 M C -0.252 176.062 176.300 0.023 0.000 1.067 180 M CA 1.436 56.752 55.300 0.027 0.000 1.103 180 M CB 0.136 32.751 32.600 0.024 0.000 1.402 180 M HN -0.005 nan 8.290 nan 0.000 0.444 181 E N 0.844 121.056 120.200 0.021 0.000 2.267 181 E HA 0.322 4.557 4.350 -0.191 0.000 0.241 181 E C -1.094 175.519 176.600 0.021 0.000 0.950 181 E CA -0.726 55.685 56.400 0.019 0.000 0.776 181 E CB 0.010 29.720 29.700 0.017 0.000 1.207 181 E HN 0.320 nan 8.360 nan 0.000 0.436 182 D N 0.000 120.413 120.400 0.022 0.000 6.856 182 D HA 0.000 4.525 4.640 -0.191 0.000 0.175 182 D CA 0.000 54.012 54.000 0.021 0.000 0.868 182 D CB 0.000 40.811 40.800 0.018 0.000 0.688 182 D HN 0.000 nan 8.370 nan 0.000 0.683