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 2bm8_1_H DATA FIRST_RESID 2 DATA SEQUENCE NDYSRQNFQD LNLFRGLGED PAYHPPVLTD RPRDWPLDRW AEAPRDLGYS DATA SEQUENCE DFSPYQWRGL RMLKDPDTQA VYHDMLWELR PRTIVELGVY NGGSLAWFRD DATA SEQUENCE LTKIMGIDCQ VIGIDRDLSR CQIPASDMEN ITLHQGDCSD LTTFEHLREM DATA SEQUENCE AHPLIFIDNA HANTFNIMKW AVDHLLEEGD YFIIEDMIPY WYRYAPQLFS DATA SEQUENCE EYLGAFRDVL SMDMLYANAS SQLDRGVLRR VAA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.368 175.510 -0.237 0.000 1.280 2 N CA 0.000 52.926 53.050 -0.206 0.000 0.885 2 N CB 0.000 38.388 38.487 -0.165 0.000 1.341 3 D N 0.096 120.449 120.400 -0.079 0.000 2.349 3 D HA -0.059 4.580 4.640 -0.000 0.000 0.214 3 D C 1.297 177.595 176.300 -0.003 0.000 1.063 3 D CA 0.049 54.018 54.000 -0.051 0.000 0.847 3 D CB -0.092 40.712 40.800 0.006 0.000 0.933 3 D HN 0.521 nan 8.370 nan 0.000 0.513 4 Y N 1.539 121.893 120.300 0.089 0.000 2.365 4 Y HA 0.059 4.609 4.550 -0.000 0.000 0.293 4 Y C 2.471 178.469 175.900 0.163 0.000 1.119 4 Y CA 0.725 58.944 58.100 0.199 0.000 1.203 4 Y CB -0.571 38.041 38.460 0.252 0.000 1.026 4 Y HN -0.002 nan 8.280 nan 0.000 0.549 5 S N 0.553 115.929 115.700 -0.541 0.000 2.436 5 S HA -0.039 4.430 4.470 -0.000 0.000 0.228 5 S C 1.709 176.231 174.600 -0.129 0.000 1.014 5 S CA 0.522 58.545 58.200 -0.296 0.000 0.950 5 S CB -0.301 62.618 63.200 -0.468 0.000 0.784 5 S HN 0.547 nan 8.310 nan 0.000 0.504 6 R N 0.732 121.142 120.500 -0.150 0.000 2.140 6 R HA 0.271 4.610 4.340 -0.000 0.000 0.213 6 R C 1.308 177.531 176.300 -0.128 0.000 1.059 6 R CA 0.291 56.325 56.100 -0.110 0.000 1.000 6 R CB -0.168 30.071 30.300 -0.102 0.000 0.910 6 R HN 0.495 nan 8.270 nan 0.000 0.455 7 Q N 1.441 121.131 119.800 -0.184 0.000 2.421 7 Q HA 0.035 4.375 4.340 -0.000 0.000 0.255 7 Q C -0.687 175.035 176.000 -0.462 0.000 1.013 7 Q CA 0.184 55.777 55.803 -0.350 0.000 0.895 7 Q CB 0.645 29.084 28.738 -0.499 0.000 1.271 7 Q HN 0.118 nan 8.270 nan 0.000 0.460 8 N N 2.687 121.118 118.700 -0.448 0.000 2.314 8 N HA 0.286 5.026 4.740 -0.000 0.000 0.294 8 N C -1.681 173.630 175.510 -0.331 0.000 1.029 8 N CA -0.440 52.427 53.050 -0.304 0.000 0.845 8 N CB 0.734 39.164 38.487 -0.094 0.000 1.321 8 N HN 0.356 nan 8.380 nan 0.000 0.481 9 F N 1.925 121.899 119.950 0.041 0.000 2.385 9 F HA 0.303 4.829 4.527 -0.000 0.000 0.360 9 F C 0.974 176.794 175.800 0.032 0.000 1.122 9 F CA -0.681 57.344 58.000 0.043 0.000 1.090 9 F CB 1.288 40.312 39.000 0.040 0.000 1.150 9 F HN 0.263 nan 8.300 nan 0.000 0.472 10 Q N 1.517 121.429 119.800 0.186 0.000 2.361 10 Q HA -0.027 4.312 4.340 -0.000 0.000 0.276 10 Q C -0.443 175.600 176.000 0.072 0.000 1.022 10 Q CA -0.072 55.801 55.803 0.117 0.000 0.898 10 Q CB 0.552 29.386 28.738 0.158 0.000 1.246 10 Q HN 0.502 nan 8.270 nan 0.000 0.410 11 D N 1.748 122.128 120.400 -0.033 0.000 2.371 11 D HA -0.015 4.625 4.640 -0.000 0.000 0.256 11 D C 0.152 176.305 176.300 -0.245 0.000 1.193 11 D CA -0.104 53.838 54.000 -0.098 0.000 0.881 11 D CB 0.714 41.449 40.800 -0.108 0.000 1.143 11 D HN 0.323 nan 8.370 nan 0.000 0.473 12 L N 4.077 125.214 121.223 -0.143 0.000 2.478 12 L HA 0.013 4.353 4.340 -0.000 0.000 0.223 12 L C 1.820 178.564 176.870 -0.210 0.000 1.140 12 L CA 0.672 55.427 54.840 -0.141 0.000 0.842 12 L CB -0.854 41.231 42.059 0.044 0.000 0.953 12 L HN 0.507 nan 8.230 nan 0.000 0.452 13 N N -0.442 118.145 118.700 -0.188 0.000 2.223 13 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 13 N C 1.712 177.104 175.510 -0.198 0.000 1.016 13 N CA 0.834 53.795 53.050 -0.148 0.000 0.863 13 N CB -0.070 38.355 38.487 -0.104 0.000 0.983 13 N HN 0.184 nan 8.380 nan 0.000 0.429 14 L N 0.403 121.411 121.223 -0.358 0.000 2.129 14 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 14 L C 1.477 178.224 176.870 -0.205 0.000 1.087 14 L CA 1.284 55.918 54.840 -0.344 0.000 0.757 14 L CB -1.174 40.588 42.059 -0.496 0.000 0.896 14 L HN 0.165 nan 8.230 nan 0.000 0.434 15 F N -1.175 118.771 119.950 -0.006 0.000 2.769 15 F HA 0.099 4.626 4.527 -0.000 0.000 0.304 15 F C 1.386 177.142 175.800 -0.073 0.000 1.158 15 F CA -0.447 57.539 58.000 -0.023 0.000 1.398 15 F CB -0.275 38.714 39.000 -0.019 0.000 1.094 15 F HN -0.110 nan 8.300 nan 0.000 0.553 16 R N 1.159 121.680 120.500 0.034 0.000 2.370 16 R HA 0.207 4.547 4.340 -0.000 0.000 0.309 16 R C 1.183 177.474 176.300 -0.015 0.000 1.059 16 R CA 0.965 57.051 56.100 -0.023 0.000 0.981 16 R CB 0.339 30.611 30.300 -0.048 0.000 0.972 16 R HN 0.513 nan 8.270 nan 0.000 0.437 17 G N 3.506 112.302 108.800 -0.007 0.000 2.245 17 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.264 17 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.264 17 G C 0.578 175.581 174.900 0.172 0.000 0.985 17 G CA 0.547 45.699 45.100 0.086 0.000 0.625 17 G HN 0.574 nan 8.290 nan 0.000 0.536 18 L N -0.372 120.905 121.223 0.091 0.000 2.433 18 L HA 0.561 4.901 4.340 -0.000 0.000 0.200 18 L C 1.636 178.633 176.870 0.211 0.000 1.059 18 L CA 0.761 55.555 54.840 -0.077 0.000 0.835 18 L CB -0.137 41.695 42.059 -0.379 0.000 1.076 18 L HN 1.277 nan 8.230 nan 0.000 0.481 19 G N 0.567 109.511 108.800 0.239 0.000 2.566 19 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.599 19 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.599 19 G C -0.020 174.854 174.900 -0.042 0.000 1.292 19 G CA -0.135 45.080 45.100 0.193 0.000 0.922 19 G HN 0.210 nan 8.290 nan 0.000 0.514 20 E N -0.439 119.583 120.200 -0.296 0.000 2.170 20 E HA 0.090 4.439 4.350 -0.000 0.000 0.191 20 E C 0.219 176.626 176.600 -0.321 0.000 0.981 20 E CA 0.912 56.873 56.400 -0.730 0.000 0.830 20 E CB 0.377 29.717 29.700 -0.600 0.000 0.775 20 E HN 0.399 nan 8.360 nan 0.000 0.470 21 D N -0.522 119.799 120.400 -0.132 0.000 2.863 21 D HA 0.103 4.742 4.640 -0.000 0.000 0.245 21 D C -1.976 174.324 176.300 0.001 0.000 1.211 21 D CA -2.387 51.581 54.000 -0.053 0.000 0.888 21 D CB 1.899 42.649 40.800 -0.083 0.000 1.483 21 D HN -0.275 nan 8.370 nan 0.000 0.533 22 P HA -0.007 nan 4.420 nan 0.000 0.217 22 P C 0.337 177.579 177.300 -0.096 0.000 1.150 22 P CA 0.383 63.341 63.100 -0.237 0.000 0.832 22 P CB 0.093 31.522 31.700 -0.451 0.000 0.787 23 A N -0.122 122.684 122.820 -0.024 0.000 2.445 23 A HA 0.086 4.406 4.320 -0.000 0.000 0.242 23 A C -0.245 177.409 177.584 0.117 0.000 1.075 23 A CA -0.259 51.816 52.037 0.062 0.000 0.777 23 A CB -0.675 18.381 19.000 0.093 0.000 1.013 23 A HN 0.153 nan 8.150 nan 0.000 0.493 24 Y N 1.632 121.955 120.300 0.039 0.000 2.425 24 Y HA 0.260 4.809 4.550 -0.000 0.000 0.331 24 Y C 0.305 176.316 175.900 0.185 0.000 1.157 24 Y CA 0.380 58.507 58.100 0.045 0.000 1.372 24 Y CB 0.245 38.718 38.460 0.022 0.000 1.253 24 Y HN 0.662 nan 8.280 nan 0.000 0.536 25 H N 7.142 125.830 119.070 -0.637 0.000 2.551 25 H HA 0.280 4.836 4.556 -0.000 0.000 0.321 25 H C -2.244 172.445 175.328 -1.065 0.000 1.028 25 H CA -2.430 53.246 56.048 -0.620 0.000 1.215 25 H CB 1.068 30.634 29.762 -0.326 0.000 1.414 25 H HN 0.539 nan 8.280 nan 0.000 0.480 26 P HA 0.007 nan 4.420 nan 0.000 0.267 26 P C -2.295 174.781 177.300 -0.372 0.000 1.205 26 P CA -1.026 61.758 63.100 -0.526 0.000 0.765 26 P CB 0.112 31.677 31.700 -0.225 0.000 0.828 27 P HA 0.073 nan 4.420 nan 0.000 0.271 27 P C -0.851 176.254 177.300 -0.325 0.000 1.218 27 P CA 0.178 62.972 63.100 -0.510 0.000 0.780 27 P CB 0.589 31.594 31.700 -1.159 0.000 0.901 28 V N 3.691 123.479 119.914 -0.209 0.000 2.495 28 V HA 0.174 4.294 4.120 -0.000 0.000 0.298 28 V C 0.141 176.224 176.094 -0.019 0.000 1.031 28 V CA -0.850 61.392 62.300 -0.096 0.000 0.871 28 V CB 1.656 33.438 31.823 -0.067 0.000 0.988 28 V HN 0.359 nan 8.190 nan 0.000 0.432 29 L N 3.960 125.189 121.223 0.010 0.000 2.281 29 L HA 0.409 4.749 4.340 -0.000 0.000 0.285 29 L C 1.138 178.037 176.870 0.048 0.000 1.074 29 L CA 0.875 55.752 54.840 0.062 0.000 0.817 29 L CB 1.002 43.108 42.059 0.077 0.000 1.168 29 L HN 0.798 nan 8.230 nan 0.000 0.434 30 T N -0.157 114.430 114.554 0.056 0.000 2.978 30 T HA 0.037 4.386 4.350 -0.000 0.000 0.248 30 T C 0.768 175.495 174.700 0.046 0.000 1.018 30 T CA 0.588 62.712 62.100 0.041 0.000 1.026 30 T CB 0.193 69.083 68.868 0.037 0.000 1.032 30 T HN 0.727 nan 8.240 nan 0.000 0.485 31 D N 0.356 120.792 120.400 0.059 0.000 2.503 31 D HA 0.165 4.805 4.640 -0.000 0.000 0.218 31 D C 0.249 176.611 176.300 0.104 0.000 1.183 31 D CA -0.347 53.692 54.000 0.065 0.000 0.827 31 D CB 0.291 41.120 40.800 0.048 0.000 1.034 31 D HN 0.306 nan 8.370 nan 0.000 0.510 32 R N 0.114 120.690 120.500 0.127 0.000 2.799 32 R HA 0.645 4.985 4.340 -0.000 0.000 0.270 32 R C -2.769 173.634 176.300 0.173 0.000 1.010 32 R CA -1.520 54.710 56.100 0.217 0.000 0.916 32 R CB -0.255 30.221 30.300 0.294 0.000 1.228 32 R HN -0.181 nan 8.270 nan 0.000 0.469 33 P HA 0.163 nan 4.420 nan 0.000 0.275 33 P C -0.325 177.075 177.300 0.167 0.000 1.228 33 P CA -0.526 62.642 63.100 0.113 0.000 0.786 33 P CB 1.256 32.971 31.700 0.026 0.000 0.927 34 R N 1.003 121.569 120.500 0.110 0.000 2.092 34 R HA -0.053 4.286 4.340 -0.000 0.000 0.231 34 R C -0.039 176.346 176.300 0.141 0.000 1.119 34 R CA 1.131 57.298 56.100 0.113 0.000 0.970 34 R CB 0.062 30.403 30.300 0.068 0.000 0.864 34 R HN 0.521 nan 8.270 nan 0.000 0.440 35 D N 0.268 120.738 120.400 0.115 0.000 2.467 35 D HA -0.003 4.636 4.640 -0.000 0.000 0.220 35 D C -1.026 175.355 176.300 0.136 0.000 1.103 35 D CA -0.137 53.932 54.000 0.116 0.000 0.886 35 D CB 0.339 41.173 40.800 0.057 0.000 1.025 35 D HN 0.247 nan 8.370 nan 0.000 0.514 36 W N 5.391 126.713 121.300 0.037 0.000 2.345 36 W HA 0.172 4.832 4.660 -0.000 0.000 0.308 36 W C -2.126 174.429 176.519 0.060 0.000 1.273 36 W CA -1.676 55.692 57.345 0.038 0.000 1.243 36 W CB 0.923 30.399 29.460 0.027 0.000 1.260 36 W HN 0.195 nan 8.180 nan 0.000 0.509 37 P HA -0.038 nan 4.420 nan 0.000 0.271 37 P C 0.521 177.882 177.300 0.103 0.000 1.216 37 P CA -0.158 62.871 63.100 -0.118 0.000 0.771 37 P CB 1.292 32.849 31.700 -0.239 0.000 0.864 38 L N 2.581 123.899 121.223 0.159 0.000 2.217 38 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 38 L C 1.955 178.961 176.870 0.226 0.000 1.107 38 L CA 1.629 56.617 54.840 0.248 0.000 0.783 38 L CB -1.185 40.963 42.059 0.148 0.000 0.919 38 L HN 0.484 nan 8.230 nan 0.000 0.442 39 D N -0.824 119.656 120.400 0.133 0.000 2.350 39 D HA -0.191 4.449 4.640 -0.000 0.000 0.216 39 D C 1.181 177.575 176.300 0.157 0.000 0.968 39 D CA 0.604 54.672 54.000 0.115 0.000 0.894 39 D CB -0.048 40.785 40.800 0.055 0.000 0.909 39 D HN 0.329 nan 8.370 nan 0.000 0.520 40 R N -0.786 119.841 120.500 0.212 0.000 2.662 40 R HA 0.117 4.457 4.340 -0.000 0.000 0.396 40 R C 0.738 177.361 176.300 0.538 0.000 1.096 40 R CA -0.548 55.731 56.100 0.298 0.000 1.081 40 R CB -0.354 30.059 30.300 0.188 0.000 1.382 40 R HN 0.148 nan 8.270 nan 0.000 0.580 41 W N 1.681 123.155 121.300 0.289 0.000 2.321 41 W HA -0.274 4.385 4.660 -0.001 0.000 0.306 41 W C 1.809 178.394 176.519 0.110 0.000 1.217 41 W CA 2.292 59.781 57.345 0.240 0.000 1.257 41 W CB 0.026 29.566 29.460 0.133 0.000 1.145 41 W HN 0.169 nan 8.180 nan 0.000 0.509 42 A N 0.065 123.005 122.820 0.200 0.000 2.067 42 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 42 A C 1.709 179.180 177.584 -0.189 0.000 1.158 42 A CA 1.682 53.664 52.037 -0.093 0.000 0.661 42 A CB -0.631 18.481 19.000 0.187 0.000 0.801 42 A HN 0.556 nan 8.150 nan 0.000 0.452 43 E N 0.066 120.248 120.200 -0.030 0.000 2.474 43 E HA 0.299 4.649 4.350 -0.000 0.000 0.194 43 E C 0.707 177.204 176.600 -0.172 0.000 1.041 43 E CA 0.037 56.435 56.400 -0.003 0.000 0.874 43 E CB -0.016 29.794 29.700 0.184 0.000 0.914 43 E HN 0.577 nan 8.360 nan 0.000 0.498 44 A N 3.540 126.019 122.820 -0.568 0.000 2.498 44 A HA 0.158 4.478 4.320 -0.000 0.000 0.239 44 A C -1.927 175.150 177.584 -0.845 0.000 1.068 44 A CA -1.024 50.154 52.037 -1.431 0.000 0.766 44 A CB -0.198 17.684 19.000 -1.862 0.000 1.003 44 A HN -0.039 nan 8.150 nan 0.000 0.497 45 P HA 0.261 nan 4.420 nan 0.000 0.274 45 P C 0.073 177.149 177.300 -0.373 0.000 1.237 45 P CA -0.321 62.531 63.100 -0.413 0.000 0.793 45 P CB 0.764 32.289 31.700 -0.291 0.000 0.977 46 R N 0.115 120.460 120.500 -0.260 0.000 2.279 46 R HA 0.086 4.426 4.340 -0.000 0.000 0.195 46 R C 0.419 176.619 176.300 -0.167 0.000 0.905 46 R CA 0.294 56.262 56.100 -0.220 0.000 1.044 46 R CB -0.177 30.012 30.300 -0.186 0.000 1.056 46 R HN 0.649 nan 8.270 nan 0.000 0.535 47 D N 0.579 120.889 120.400 -0.151 0.000 2.358 47 D HA -0.066 4.574 4.640 -0.000 0.000 0.244 47 D C 1.398 177.604 176.300 -0.157 0.000 1.163 47 D CA -0.493 53.425 54.000 -0.136 0.000 0.945 47 D CB 1.055 41.785 40.800 -0.116 0.000 1.152 47 D HN -0.254 nan 8.370 nan 0.000 0.451 48 L N 1.350 122.454 121.223 -0.199 0.000 2.010 48 L HA -0.106 4.233 4.340 -0.000 0.000 0.219 48 L C 2.035 178.747 176.870 -0.263 0.000 1.077 48 L CA 3.067 57.722 54.840 -0.308 0.000 0.773 48 L CB -1.230 40.522 42.059 -0.511 0.000 0.892 48 L HN 0.997 nan 8.230 nan 0.000 0.436 49 G N -3.696 104.987 108.800 -0.196 0.000 2.179 49 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.220 49 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.220 49 G C 0.101 175.065 174.900 0.106 0.000 0.990 49 G CA 0.243 45.331 45.100 -0.020 0.000 0.646 49 G HN 0.761 nan 8.290 nan 0.000 0.517 50 Y N -1.459 118.828 120.300 -0.021 0.000 2.764 50 Y HA 0.806 5.355 4.550 -0.000 0.000 0.331 50 Y C 0.130 176.021 175.900 -0.016 0.000 1.280 50 Y CA -0.894 57.196 58.100 -0.017 0.000 1.065 50 Y CB 0.508 38.956 38.460 -0.020 0.000 1.319 50 Y HN 0.531 nan 8.280 nan 0.000 0.453 51 S N 0.982 116.780 115.700 0.163 0.000 2.562 51 S HA 0.082 4.552 4.470 -0.000 0.000 0.281 51 S C 0.314 174.933 174.600 0.031 0.000 1.333 51 S CA 0.130 58.378 58.200 0.080 0.000 1.052 51 S CB -0.004 63.279 63.200 0.140 0.000 0.884 51 S HN 0.824 nan 8.310 nan 0.000 0.506 52 D N 4.679 125.063 120.400 -0.026 0.000 2.427 52 D HA -0.028 4.612 4.640 -0.000 0.000 0.224 52 D C 1.151 177.456 176.300 0.009 0.000 1.157 52 D CA -0.244 53.711 54.000 -0.075 0.000 0.828 52 D CB -0.351 40.388 40.800 -0.101 0.000 0.974 52 D HN 0.626 nan 8.370 nan 0.000 0.498 53 F N 1.658 121.585 119.950 -0.038 0.000 1.997 53 F HA -0.118 4.408 4.527 -0.000 0.000 0.296 53 F C 0.871 176.666 175.800 -0.009 0.000 1.160 53 F CA 1.180 59.171 58.000 -0.014 0.000 1.176 53 F CB 0.141 39.137 39.000 -0.007 0.000 0.964 53 F HN -0.036 nan 8.300 nan 0.000 0.484 54 S N 1.079 116.236 115.700 -0.906 0.000 2.359 54 S HA 0.327 4.797 4.470 -0.000 0.000 0.148 54 S C -2.255 172.071 174.600 -0.457 0.000 1.610 54 S CA -0.980 56.749 58.200 -0.784 0.000 1.274 54 S CB 0.530 63.038 63.200 -1.153 0.000 1.380 54 S HN 0.229 nan 8.310 nan 0.000 0.380 55 P HA 0.230 nan 4.420 nan 0.000 0.249 55 P C -0.773 176.298 177.300 -0.381 0.000 1.544 55 P CA -0.136 62.768 63.100 -0.326 0.000 0.932 55 P CB -0.509 31.089 31.700 -0.171 0.000 1.524 56 Y N 0.941 121.238 120.300 -0.005 0.000 2.387 56 Y HA 0.454 5.004 4.550 -0.000 0.000 0.330 56 Y C 1.138 177.009 175.900 -0.049 0.000 1.133 56 Y CA -0.753 57.329 58.100 -0.031 0.000 1.152 56 Y CB 1.736 40.140 38.460 -0.093 0.000 1.215 56 Y HN 0.006 nan 8.280 nan 0.000 0.466 57 Q N 1.496 121.336 119.800 0.066 0.000 2.501 57 Q HA 0.453 4.793 4.340 -0.000 0.000 0.288 57 Q C -1.916 174.113 176.000 0.048 0.000 1.051 57 Q CA -1.079 54.667 55.803 -0.095 0.000 0.788 57 Q CB 2.910 31.306 28.738 -0.570 0.000 1.469 57 Q HN 0.798 nan 8.270 nan 0.000 0.416 58 W N 2.278 123.475 121.300 -0.173 0.000 2.802 58 W HA 0.390 5.050 4.660 -0.000 0.000 0.331 58 W C -0.774 175.692 176.519 -0.088 0.000 1.021 58 W CA -0.617 56.675 57.345 -0.089 0.000 1.259 58 W CB 1.197 30.647 29.460 -0.017 0.000 1.323 58 W HN 0.936 nan 8.180 nan 0.000 0.432 59 R N 3.583 123.744 120.500 -0.565 0.000 3.322 59 R HA -0.221 4.119 4.340 -0.000 0.000 0.253 59 R C 0.916 177.080 176.300 -0.226 0.000 0.987 59 R CA 1.471 57.307 56.100 -0.440 0.000 0.666 59 R CB -1.764 28.243 30.300 -0.487 0.000 1.072 59 R HN 1.117 nan 8.270 nan 0.000 0.447 60 G N -0.967 107.677 108.800 -0.261 0.000 2.176 60 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 60 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 60 G C 0.093 174.921 174.900 -0.118 0.000 0.979 60 G CA 0.306 45.289 45.100 -0.195 0.000 0.641 60 G HN 0.285 nan 8.290 nan 0.000 0.530 61 L N 0.611 121.771 121.223 -0.105 0.000 2.329 61 L HA 0.606 4.945 4.340 -0.000 0.000 0.279 61 L C 1.003 177.864 176.870 -0.015 0.000 1.014 61 L CA -1.248 53.591 54.840 -0.001 0.000 0.814 61 L CB 1.378 43.474 42.059 0.062 0.000 1.257 61 L HN 0.033 nan 8.230 nan 0.000 0.424 62 R N 2.605 123.143 120.500 0.063 0.000 2.585 62 R HA 0.205 4.545 4.340 -0.000 0.000 0.275 62 R C -0.596 175.742 176.300 0.063 0.000 1.018 62 R CA 0.040 56.195 56.100 0.091 0.000 1.072 62 R CB 0.341 30.728 30.300 0.145 0.000 0.953 62 R HN 0.407 nan 8.270 nan 0.000 0.419 63 M N 4.232 123.856 119.600 0.041 0.000 2.101 63 M HA 0.137 4.617 4.480 -0.000 0.000 0.340 63 M C 0.742 177.033 176.300 -0.015 0.000 1.057 63 M CA -0.314 54.972 55.300 -0.024 0.000 0.984 63 M CB 1.551 34.097 32.600 -0.089 0.000 1.560 63 M HN 0.605 nan 8.290 nan 0.000 0.435 64 L N 1.752 122.957 121.223 -0.031 0.000 2.341 64 L HA 0.033 4.372 4.340 -0.000 0.000 0.214 64 L C 0.674 177.496 176.870 -0.079 0.000 1.115 64 L CA 0.733 55.548 54.840 -0.042 0.000 0.820 64 L CB -0.045 42.010 42.059 -0.007 0.000 0.944 64 L HN 0.533 nan 8.230 nan 0.000 0.452 65 K N 1.575 121.879 120.400 -0.161 0.000 2.297 65 K HA 0.114 4.434 4.320 -0.000 0.000 0.286 65 K C -0.510 175.895 176.600 -0.324 0.000 1.053 65 K CA -0.514 55.641 56.287 -0.220 0.000 0.940 65 K CB 0.646 32.964 32.500 -0.304 0.000 1.019 65 K HN 0.009 nan 8.250 nan 0.000 0.475 66 D N 3.015 123.234 120.400 -0.301 0.000 2.383 66 D HA 0.099 4.739 4.640 -0.000 0.000 0.248 66 D C -1.980 173.986 176.300 -0.556 0.000 1.170 66 D CA -2.186 51.492 54.000 -0.537 0.000 0.977 66 D CB 0.457 41.057 40.800 -0.332 0.000 1.120 66 D HN 0.072 nan 8.370 nan 0.000 0.481 67 P HA -0.137 nan 4.420 nan 0.000 0.216 67 P C 0.640 177.776 177.300 -0.273 0.000 1.150 67 P CA 1.229 64.059 63.100 -0.450 0.000 0.843 67 P CB 0.131 31.594 31.700 -0.394 0.000 0.787 68 D N -1.413 118.851 120.400 -0.227 0.000 2.117 68 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 68 D C 1.812 178.030 176.300 -0.136 0.000 0.982 68 D CA 1.398 55.314 54.000 -0.140 0.000 0.828 68 D CB -0.808 39.929 40.800 -0.104 0.000 0.967 68 D HN 0.158 nan 8.370 nan 0.000 0.464 69 T N 1.402 115.856 114.554 -0.167 0.000 2.746 69 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 69 T C 2.011 176.646 174.700 -0.108 0.000 1.039 69 T CA 1.036 63.050 62.100 -0.145 0.000 1.142 69 T CB -0.152 68.649 68.868 -0.112 0.000 0.866 69 T HN 0.240 nan 8.240 nan 0.000 0.444 70 Q N 0.501 120.163 119.800 -0.230 0.000 2.124 70 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 70 Q C 2.642 178.709 176.000 0.112 0.000 0.977 70 Q CA 1.375 57.021 55.803 -0.262 0.000 0.850 70 Q CB -0.264 28.133 28.738 -0.568 0.000 0.901 70 Q HN 0.556 nan 8.270 nan 0.000 0.429 71 A N 0.159 122.987 122.820 0.012 0.000 1.929 71 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 71 A C 2.297 179.932 177.584 0.086 0.000 1.176 71 A CA 0.907 52.977 52.037 0.055 0.000 0.628 71 A CB -0.431 18.558 19.000 -0.019 0.000 0.816 71 A HN 0.189 nan 8.150 nan 0.000 0.444 72 V N -1.382 118.522 119.914 -0.018 0.000 2.261 72 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 72 V C 2.324 178.291 176.094 -0.211 0.000 1.047 72 V CA 2.001 64.213 62.300 -0.146 0.000 1.015 72 V CB -1.134 30.527 31.823 -0.271 0.000 0.642 72 V HN 0.685 nan 8.190 nan 0.000 0.446 73 Y N -0.526 119.775 120.300 0.001 0.000 2.274 73 Y HA -0.246 4.304 4.550 -0.000 0.000 0.290 73 Y C 2.736 178.693 175.900 0.096 0.000 1.145 73 Y CA 1.833 59.981 58.100 0.080 0.000 1.203 73 Y CB -0.317 38.375 38.460 0.387 0.000 0.984 73 Y HN 0.375 nan 8.280 nan 0.000 0.533 74 H N 0.710 119.923 119.070 0.240 0.000 2.321 74 H HA -0.161 4.394 4.556 -0.000 0.000 0.300 74 H C 1.195 176.580 175.328 0.096 0.000 1.087 74 H CA 2.049 58.169 56.048 0.120 0.000 1.319 74 H CB -0.110 29.716 29.762 0.106 0.000 1.379 74 H HN 0.315 nan 8.280 nan 0.000 0.501 75 D N 0.639 121.147 120.400 0.179 0.000 2.117 75 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 75 D C 2.480 178.819 176.300 0.064 0.000 0.987 75 D CA 1.064 55.166 54.000 0.170 0.000 0.829 75 D CB -0.464 40.496 40.800 0.267 0.000 0.961 75 D HN 0.431 nan 8.370 nan 0.000 0.460 76 M N -0.209 119.265 119.600 -0.210 0.000 2.175 76 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 76 M C 1.490 177.741 176.300 -0.082 0.000 1.063 76 M CA 1.065 56.176 55.300 -0.314 0.000 1.119 76 M CB 0.124 32.321 32.600 -0.671 0.000 1.377 76 M HN -0.039 nan 8.290 nan 0.000 0.415 77 L N -0.508 120.689 121.223 -0.043 0.000 2.109 77 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 77 L C 2.182 179.053 176.870 0.002 0.000 1.086 77 L CA 1.647 56.468 54.840 -0.031 0.000 0.760 77 L CB -1.169 40.861 42.059 -0.048 0.000 0.910 77 L HN 0.568 nan 8.230 nan 0.000 0.437 78 W N 0.609 121.791 121.300 -0.196 0.000 2.402 78 W HA -0.193 4.467 4.660 -0.000 0.000 0.286 78 W C 2.180 178.672 176.519 -0.046 0.000 1.221 78 W CA 1.685 58.938 57.345 -0.154 0.000 1.257 78 W CB 0.236 29.563 29.460 -0.221 0.000 1.120 78 W HN 0.386 nan 8.180 nan 0.000 0.551 79 E N 0.003 120.243 120.200 0.066 0.000 2.122 79 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 79 E C 2.286 178.887 176.600 0.001 0.000 0.977 79 E CA 0.707 57.132 56.400 0.041 0.000 0.820 79 E CB -0.358 29.458 29.700 0.192 0.000 0.770 79 E HN 0.165 nan 8.360 nan 0.000 0.462 80 L N 0.658 121.898 121.223 0.029 0.000 2.408 80 L HA 0.181 4.521 4.340 -0.000 0.000 0.215 80 L C 0.142 177.005 176.870 -0.012 0.000 1.081 80 L CA 0.624 55.498 54.840 0.057 0.000 0.840 80 L CB -0.062 42.083 42.059 0.144 0.000 1.002 80 L HN 0.140 nan 8.230 nan 0.000 0.468 81 R N 0.569 121.030 120.500 -0.065 0.000 3.127 81 R HA -0.119 4.221 4.340 -0.000 0.000 0.247 81 R C -2.224 174.043 176.300 -0.055 0.000 0.896 81 R CA 0.025 56.071 56.100 -0.091 0.000 0.624 81 R CB -1.826 28.390 30.300 -0.140 0.000 1.154 81 R HN 0.366 nan 8.270 nan 0.000 0.474 82 P HA 0.006 nan 4.420 nan 0.000 0.271 82 P C 0.264 177.528 177.300 -0.060 0.000 1.216 82 P CA -0.176 62.897 63.100 -0.044 0.000 0.776 82 P CB 0.732 32.389 31.700 -0.071 0.000 0.881 83 R N 0.753 121.225 120.500 -0.047 0.000 2.200 83 R HA 0.120 4.460 4.340 -0.000 0.000 0.208 83 R C 0.338 176.592 176.300 -0.076 0.000 1.033 83 R CA 0.887 56.959 56.100 -0.047 0.000 1.000 83 R CB -0.343 29.948 30.300 -0.014 0.000 0.906 83 R HN 0.512 nan 8.270 nan 0.000 0.462 84 T N 0.685 115.174 114.554 -0.109 0.000 2.991 84 T HA 0.527 4.877 4.350 -0.000 0.000 0.303 84 T C -0.351 174.247 174.700 -0.171 0.000 1.015 84 T CA -0.462 61.559 62.100 -0.132 0.000 1.007 84 T CB 2.122 70.907 68.868 -0.138 0.000 1.034 84 T HN -0.113 nan 8.240 nan 0.000 0.446 85 I N 2.925 123.361 120.570 -0.223 0.000 2.389 85 I HA 0.519 4.689 4.170 -0.000 0.000 0.288 85 I C -0.513 175.426 176.117 -0.296 0.000 0.999 85 I CA -1.129 59.962 61.300 -0.349 0.000 1.129 85 I CB 1.834 39.465 38.000 -0.615 0.000 1.288 85 I HN 0.277 nan 8.210 nan 0.000 0.444 86 V N 5.425 125.166 119.914 -0.288 0.000 2.398 86 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 86 V C -0.032 175.806 176.094 -0.427 0.000 1.026 86 V CA -0.662 61.464 62.300 -0.290 0.000 0.868 86 V CB 1.746 33.428 31.823 -0.234 0.000 0.982 86 V HN 0.598 nan 8.190 nan 0.000 0.443 87 E N 4.015 124.034 120.200 -0.301 0.000 2.114 87 E HA 0.363 4.712 4.350 -0.000 0.000 0.266 87 E C -0.967 175.500 176.600 -0.222 0.000 0.896 87 E CA -0.453 55.798 56.400 -0.249 0.000 0.750 87 E CB 2.079 31.724 29.700 -0.091 0.000 1.121 87 E HN 0.563 nan 8.360 nan 0.000 0.413 88 L N 2.721 123.760 121.223 -0.306 0.000 2.315 88 L HA 0.326 4.666 4.340 -0.000 0.000 0.283 88 L C 0.320 177.149 176.870 -0.069 0.000 1.089 88 L CA 0.445 55.207 54.840 -0.130 0.000 0.833 88 L CB 0.221 42.234 42.059 -0.076 0.000 1.170 88 L HN 0.733 nan 8.230 nan 0.000 0.442 89 G N 3.448 112.239 108.800 -0.015 0.000 3.322 89 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 89 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 89 G C -0.220 174.699 174.900 0.030 0.000 1.015 89 G CA -0.406 44.697 45.100 0.005 0.000 0.826 89 G HN 0.470 nan 8.290 nan 0.000 0.538 90 V N 3.640 123.597 119.914 0.071 0.000 2.854 90 V HA 0.277 4.397 4.120 -0.000 0.000 0.236 90 V C 1.521 177.721 176.094 0.175 0.000 1.157 90 V CA 2.157 64.510 62.300 0.088 0.000 1.187 90 V CB -0.921 30.935 31.823 0.056 0.000 0.949 90 V HN 1.725 nan 8.190 nan 0.000 0.488 91 Y N 2.195 122.512 120.300 0.028 0.000 2.852 91 Y HA -0.481 4.069 4.550 -0.000 0.000 0.469 91 Y C 1.714 177.637 175.900 0.040 0.000 1.168 91 Y CA 2.286 60.411 58.100 0.041 0.000 2.632 91 Y CB -1.521 36.967 38.460 0.048 0.000 1.196 91 Y HN 0.499 nan 8.280 nan 0.000 0.624 92 N N 1.870 120.410 118.700 -0.267 0.000 2.299 92 N HA 0.226 4.965 4.740 -0.000 0.000 0.187 92 N C 1.514 176.983 175.510 -0.069 0.000 1.099 92 N CA 1.411 54.291 53.050 -0.283 0.000 0.867 92 N CB 0.653 38.932 38.487 -0.347 0.000 0.974 92 N HN 1.542 nan 8.380 nan 0.000 0.477 93 G N -0.430 108.375 108.800 0.008 0.000 2.176 93 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 93 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 93 G C 0.990 175.923 174.900 0.055 0.000 0.979 93 G CA 0.491 45.611 45.100 0.034 0.000 0.641 93 G HN 0.644 nan 8.290 nan 0.000 0.530 94 G N 1.144 109.978 108.800 0.057 0.000 2.459 94 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.217 94 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.217 94 G C 2.178 177.102 174.900 0.041 0.000 1.183 94 G CA 2.370 47.514 45.100 0.074 0.000 0.776 94 G HN 1.628 nan 8.290 nan 0.000 0.552 95 S N 0.315 116.008 115.700 -0.011 0.000 2.402 95 S HA -0.009 4.461 4.470 -0.000 0.000 0.229 95 S C 2.260 176.885 174.600 0.041 0.000 1.021 95 S CA 1.037 59.179 58.200 -0.095 0.000 0.974 95 S CB -0.275 62.841 63.200 -0.139 0.000 0.800 95 S HN 0.070 nan 8.310 nan 0.000 0.484 96 L N 2.341 123.632 121.223 0.113 0.000 1.989 96 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 96 L C 3.036 179.971 176.870 0.108 0.000 1.071 96 L CA 1.705 56.630 54.840 0.142 0.000 0.749 96 L CB -1.591 40.514 42.059 0.076 0.000 0.890 96 L HN 0.448 nan 8.230 nan 0.000 0.431 97 A N -2.017 120.861 122.820 0.096 0.000 1.933 97 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 97 A C 2.174 179.797 177.584 0.066 0.000 1.175 97 A CA 1.566 53.676 52.037 0.122 0.000 0.628 97 A CB -1.197 17.925 19.000 0.202 0.000 0.814 97 A HN 0.625 nan 8.150 nan 0.000 0.444 98 W N -0.390 120.707 121.300 -0.338 0.000 2.379 98 W HA -0.118 4.542 4.660 -0.000 0.000 0.307 98 W C 1.786 177.982 176.519 -0.539 0.000 1.200 98 W CA 1.734 58.574 57.345 -0.842 0.000 1.297 98 W CB -0.527 28.275 29.460 -1.096 0.000 1.140 98 W HN 0.290 nan 8.180 nan 0.000 0.507 99 F N 0.527 120.294 119.950 -0.304 0.000 2.134 99 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 99 F C 2.850 178.434 175.800 -0.360 0.000 1.097 99 F CA 1.646 59.380 58.000 -0.442 0.000 1.264 99 F CB -0.604 38.250 39.000 -0.244 0.000 1.001 99 F HN -0.222 nan 8.300 nan 0.000 0.479 100 R N 1.012 121.500 120.500 -0.020 0.000 2.073 100 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 100 R C 1.570 177.830 176.300 -0.067 0.000 1.134 100 R CA 2.115 58.196 56.100 -0.032 0.000 0.952 100 R CB -0.831 29.476 30.300 0.011 0.000 0.850 100 R HN 0.212 nan 8.270 nan 0.000 0.433 101 D N 0.566 120.919 120.400 -0.078 0.000 2.144 101 D HA -0.138 4.501 4.640 -0.000 0.000 0.200 101 D C 1.868 178.090 176.300 -0.129 0.000 0.978 101 D CA 0.579 54.573 54.000 -0.010 0.000 0.833 101 D CB -0.135 40.805 40.800 0.234 0.000 0.961 101 D HN 0.128 nan 8.370 nan 0.000 0.470 102 L N 0.992 121.971 121.223 -0.406 0.000 2.072 102 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 102 L C 2.463 179.203 176.870 -0.217 0.000 1.079 102 L CA 1.712 56.288 54.840 -0.440 0.000 0.752 102 L CB -1.112 40.374 42.059 -0.955 0.000 0.906 102 L HN 0.103 nan 8.230 nan 0.000 0.436 103 T N -3.406 111.039 114.554 -0.183 0.000 2.777 103 T HA -0.212 4.137 4.350 -0.000 0.000 0.266 103 T C 2.016 176.689 174.700 -0.046 0.000 1.040 103 T CA 1.150 63.193 62.100 -0.094 0.000 1.141 103 T CB -0.414 68.400 68.868 -0.089 0.000 0.868 103 T HN 0.220 nan 8.240 nan 0.000 0.444 104 K N 1.104 121.479 120.400 -0.040 0.000 2.044 104 K HA -0.061 4.259 4.320 -0.000 0.000 0.210 104 K C 2.286 178.895 176.600 0.014 0.000 1.049 104 K CA 1.637 57.919 56.287 -0.008 0.000 0.927 104 K CB -0.466 32.035 32.500 0.002 0.000 0.713 104 K HN 0.457 nan 8.250 nan 0.000 0.443 105 I N 0.510 121.090 120.570 0.017 0.000 2.567 105 I HA -0.233 3.936 4.170 -0.000 0.000 0.257 105 I C 2.046 178.210 176.117 0.078 0.000 1.184 105 I CA 0.939 62.266 61.300 0.045 0.000 1.451 105 I CB -0.026 38.003 38.000 0.050 0.000 1.089 105 I HN 0.212 nan 8.210 nan 0.000 0.441 106 M N -0.300 119.350 119.600 0.084 0.000 2.428 106 M HA 0.215 4.695 4.480 -0.000 0.000 0.239 106 M C 1.311 177.677 176.300 0.110 0.000 1.121 106 M CA 0.415 55.824 55.300 0.182 0.000 1.019 106 M CB 0.545 33.259 32.600 0.189 0.000 1.485 106 M HN 0.359 nan 8.290 nan 0.000 0.484 107 G N 2.110 110.942 108.800 0.053 0.000 2.160 107 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.251 107 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.251 107 G C -0.020 174.872 174.900 -0.013 0.000 1.008 107 G CA -0.148 44.964 45.100 0.021 0.000 0.724 107 G HN 0.500 nan 8.290 nan 0.000 0.514 108 I N 0.929 121.486 120.570 -0.021 0.000 2.304 108 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 108 I C 0.234 176.329 176.117 -0.036 0.000 1.018 108 I CA -0.725 60.549 61.300 -0.043 0.000 1.260 108 I CB 1.245 39.211 38.000 -0.057 0.000 1.390 108 I HN 0.048 nan 8.210 nan 0.000 0.475 109 D N 6.716 127.096 120.400 -0.033 0.000 2.398 109 D HA 0.054 4.694 4.640 -0.000 0.000 0.250 109 D C -0.936 175.343 176.300 -0.036 0.000 1.287 109 D CA 0.175 54.158 54.000 -0.028 0.000 0.992 109 D CB 0.229 41.016 40.800 -0.020 0.000 1.071 109 D HN 0.444 nan 8.370 nan 0.000 0.514 110 C N 4.755 124.029 119.300 -0.043 0.000 2.441 110 C HA 0.441 4.901 4.460 -0.000 0.000 0.318 110 C C -0.897 174.059 174.990 -0.057 0.000 1.222 110 C CA -0.726 58.257 59.018 -0.059 0.000 1.474 110 C CB 1.251 28.944 27.740 -0.078 0.000 2.125 110 C HN 0.492 nan 8.230 nan 0.000 0.479 111 Q N 4.104 123.865 119.800 -0.064 0.000 2.340 111 Q HA 0.403 4.742 4.340 -0.000 0.000 0.259 111 Q C -0.523 175.424 176.000 -0.089 0.000 0.964 111 Q CA -0.176 55.589 55.803 -0.063 0.000 0.900 111 Q CB 1.743 30.450 28.738 -0.052 0.000 1.228 111 Q HN 0.657 nan 8.270 nan 0.000 0.449 112 V N 4.835 124.701 119.914 -0.080 0.000 2.465 112 V HA 0.444 4.564 4.120 -0.000 0.000 0.279 112 V C 0.357 176.397 176.094 -0.090 0.000 1.045 112 V CA -0.347 61.898 62.300 -0.093 0.000 0.938 112 V CB 0.951 32.748 31.823 -0.043 0.000 0.986 112 V HN 0.589 nan 8.190 nan 0.000 0.467 113 I N 3.724 124.232 120.570 -0.105 0.000 2.466 113 I HA 0.645 4.815 4.170 -0.000 0.000 0.289 113 I C 0.470 176.542 176.117 -0.075 0.000 1.026 113 I CA -0.339 60.906 61.300 -0.092 0.000 1.078 113 I CB 2.108 40.069 38.000 -0.065 0.000 1.249 113 I HN 0.728 nan 8.210 nan 0.000 0.429 114 G N 6.725 115.491 108.800 -0.056 0.000 2.452 114 G HA2 0.823 4.783 3.960 -0.000 0.000 0.324 114 G HA3 0.823 4.783 3.960 -0.000 0.000 0.324 114 G C -1.037 173.870 174.900 0.011 0.000 1.214 114 G CA -0.433 44.650 45.100 -0.028 0.000 0.947 114 G HN 0.466 nan 8.290 nan 0.000 0.478 115 I N 1.376 121.958 120.570 0.019 0.000 2.545 115 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 115 I C -1.263 174.863 176.117 0.015 0.000 1.040 115 I CA -0.680 60.641 61.300 0.035 0.000 1.068 115 I CB 2.644 40.666 38.000 0.036 0.000 1.251 115 I HN 0.303 nan 8.210 nan 0.000 0.424 116 D N 3.607 124.012 120.400 0.007 0.000 2.706 116 D HA 0.231 4.870 4.640 -0.000 0.000 0.227 116 D C 0.355 176.657 176.300 0.003 0.000 1.233 116 D CA -0.588 53.421 54.000 0.015 0.000 0.768 116 D CB 2.158 42.981 40.800 0.038 0.000 1.490 116 D HN 0.414 nan 8.370 nan 0.000 0.458 117 R N 0.373 120.878 120.500 0.009 0.000 2.211 117 R HA -0.121 4.218 4.340 -0.000 0.000 0.240 117 R C 0.011 176.321 176.300 0.018 0.000 1.144 117 R CA 1.147 57.252 56.100 0.008 0.000 0.992 117 R CB 0.112 30.424 30.300 0.021 0.000 0.869 117 R HN 0.214 nan 8.270 nan 0.000 0.462 118 D N -1.044 119.375 120.400 0.032 0.000 2.479 118 D HA 0.156 4.796 4.640 -0.000 0.000 0.246 118 D C -0.276 176.051 176.300 0.044 0.000 1.336 118 D CA -0.273 53.752 54.000 0.042 0.000 0.967 118 D CB 1.195 42.031 40.800 0.061 0.000 1.275 118 D HN -0.107 nan 8.370 nan 0.000 0.577 119 L N 2.145 123.386 121.223 0.030 0.000 2.808 119 L HA 0.132 4.472 4.340 -0.000 0.000 0.246 119 L C 1.890 178.766 176.870 0.011 0.000 1.153 119 L CA -0.009 54.843 54.840 0.021 0.000 0.956 119 L CB 0.282 42.351 42.059 0.016 0.000 1.270 119 L HN 0.276 nan 8.230 nan 0.000 0.528 120 S N -0.403 115.307 115.700 0.016 0.000 2.481 120 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 120 S C 1.868 176.465 174.600 -0.006 0.000 0.996 120 S CA 0.419 58.625 58.200 0.010 0.000 0.942 120 S CB -0.119 63.094 63.200 0.021 0.000 0.768 120 S HN 0.361 nan 8.310 nan 0.000 0.520 121 R N 0.134 120.621 120.500 -0.022 0.000 2.297 121 R HA 0.305 4.645 4.340 -0.000 0.000 0.197 121 R C 0.660 176.878 176.300 -0.137 0.000 0.943 121 R CA -0.046 55.998 56.100 -0.094 0.000 1.038 121 R CB -0.726 29.485 30.300 -0.149 0.000 0.957 121 R HN 0.431 nan 8.270 nan 0.000 0.484 122 C N 1.911 121.165 119.300 -0.076 0.000 2.523 122 C HA -0.011 4.448 4.460 -0.000 0.000 0.406 122 C C 1.100 176.059 174.990 -0.052 0.000 1.449 122 C CA 0.104 59.085 59.018 -0.061 0.000 1.588 122 C CB 0.042 27.768 27.740 -0.025 0.000 2.514 122 C HN 0.495 nan 8.230 nan 0.000 0.606 123 Q N 3.936 123.705 119.800 -0.052 0.000 2.247 123 Q HA 0.289 4.628 4.340 -0.000 0.000 0.211 123 Q C 0.224 176.222 176.000 -0.003 0.000 0.861 123 Q CA 0.237 56.023 55.803 -0.028 0.000 0.949 123 Q CB 0.112 28.830 28.738 -0.033 0.000 1.115 123 Q HN 0.812 nan 8.270 nan 0.000 0.507 124 I N 4.828 125.400 120.570 0.004 0.000 2.581 124 I HA 0.010 4.180 4.170 -0.000 0.000 0.285 124 I C -1.732 174.392 176.117 0.011 0.000 1.129 124 I CA -1.244 60.068 61.300 0.019 0.000 1.397 124 I CB 0.244 38.259 38.000 0.025 0.000 1.399 124 I HN -0.108 nan 8.210 nan 0.000 0.537 125 P HA 0.039 nan 4.420 nan 0.000 0.269 125 P C 0.498 177.803 177.300 0.008 0.000 1.215 125 P CA -0.296 62.809 63.100 0.008 0.000 0.780 125 P CB 0.904 32.609 31.700 0.008 0.000 0.898 126 A N 2.683 125.506 122.820 0.006 0.000 1.958 126 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 126 A C 2.032 179.619 177.584 0.006 0.000 1.178 126 A CA 2.407 54.447 52.037 0.005 0.000 0.642 126 A CB -1.545 17.458 19.000 0.004 0.000 0.816 126 A HN 0.674 nan 8.150 nan 0.000 0.453 127 S N -1.683 114.020 115.700 0.006 0.000 2.593 127 S HA 0.066 4.535 4.470 -0.000 0.000 0.217 127 S C 0.646 175.251 174.600 0.010 0.000 0.966 127 S CA 0.811 59.015 58.200 0.007 0.000 0.914 127 S CB -0.039 63.164 63.200 0.005 0.000 0.776 127 S HN 0.455 nan 8.310 nan 0.000 0.523 128 D N 0.285 120.693 120.400 0.014 0.000 2.670 128 D HA 0.316 4.955 4.640 -0.000 0.000 0.255 128 D C 0.605 176.920 176.300 0.024 0.000 1.286 128 D CA -0.055 53.958 54.000 0.022 0.000 0.830 128 D CB 0.044 40.861 40.800 0.028 0.000 1.065 128 D HN 0.148 nan 8.370 nan 0.000 0.486 129 M N 0.193 119.801 119.600 0.014 0.000 2.404 129 M HA 0.185 4.664 4.480 -0.000 0.000 0.271 129 M C 0.287 176.589 176.300 0.003 0.000 1.128 129 M CA -0.056 55.248 55.300 0.008 0.000 0.982 129 M CB -0.262 32.338 32.600 0.001 0.000 1.445 129 M HN 0.126 nan 8.290 nan 0.000 0.495 130 E N 1.713 121.917 120.200 0.007 0.000 2.493 130 E HA -0.081 4.269 4.350 -0.000 0.000 0.255 130 E C 0.082 176.681 176.600 -0.001 0.000 0.999 130 E CA 0.426 56.828 56.400 0.003 0.000 0.934 130 E CB 0.220 29.924 29.700 0.007 0.000 0.940 130 E HN 0.318 nan 8.360 nan 0.000 0.473 131 N N 2.058 120.752 118.700 -0.010 0.000 2.909 131 N HA -0.192 4.547 4.740 -0.000 0.000 0.242 131 N C -1.128 174.365 175.510 -0.028 0.000 0.975 131 N CA 1.180 54.219 53.050 -0.019 0.000 0.921 131 N CB -1.196 37.281 38.487 -0.017 0.000 1.112 131 N HN 0.436 nan 8.380 nan 0.000 0.581 132 I N 0.193 120.747 120.570 -0.027 0.000 2.460 132 I HA 0.405 4.575 4.170 -0.000 0.000 0.298 132 I C -0.054 176.022 176.117 -0.068 0.000 0.989 132 I CA -0.421 60.855 61.300 -0.039 0.000 1.173 132 I CB 2.007 39.997 38.000 -0.017 0.000 1.338 132 I HN -0.136 nan 8.210 nan 0.000 0.456 133 T N 6.118 120.602 114.554 -0.116 0.000 2.937 133 T HA 0.440 4.790 4.350 -0.000 0.000 0.297 133 T C -0.560 173.974 174.700 -0.276 0.000 0.991 133 T CA -0.536 61.441 62.100 -0.205 0.000 0.990 133 T CB 1.389 70.092 68.868 -0.274 0.000 0.991 133 T HN 0.061 nan 8.240 nan 0.000 0.440 134 L N 3.236 124.330 121.223 -0.215 0.000 2.357 134 L HA 0.532 4.872 4.340 -0.000 0.000 0.273 134 L C 0.170 176.951 176.870 -0.148 0.000 1.080 134 L CA -0.264 54.493 54.840 -0.137 0.000 0.803 134 L CB 0.288 42.321 42.059 -0.044 0.000 1.174 134 L HN 0.738 nan 8.230 nan 0.000 0.443 135 H N 0.579 119.662 119.070 0.022 0.000 2.856 135 H HA 0.268 4.824 4.556 -0.000 0.000 0.355 135 H C -0.783 174.512 175.328 -0.055 0.000 1.079 135 H CA -0.875 55.173 56.048 0.000 0.000 1.240 135 H CB 2.200 32.006 29.762 0.073 0.000 1.701 135 H HN 0.445 nan 8.280 nan 0.000 0.527 136 Q N 1.197 121.026 119.800 0.048 0.000 2.421 136 Q HA 0.485 4.824 4.340 -0.000 0.000 0.255 136 Q C -0.236 175.686 176.000 -0.131 0.000 1.013 136 Q CA 0.425 56.205 55.803 -0.038 0.000 0.895 136 Q CB 1.032 29.742 28.738 -0.046 0.000 1.271 136 Q HN 0.876 nan 8.270 nan 0.000 0.460 137 G N 1.930 110.649 108.800 -0.135 0.000 2.633 137 G HA2 0.342 4.301 3.960 -0.000 0.000 0.299 137 G HA3 0.342 4.301 3.960 -0.000 0.000 0.299 137 G C -1.993 172.821 174.900 -0.143 0.000 1.501 137 G CA -0.783 44.184 45.100 -0.222 0.000 0.887 137 G HN 0.560 nan 8.290 nan 0.000 0.561 138 D N 0.398 120.716 120.400 -0.137 0.000 2.192 138 D HA 0.491 5.131 4.640 -0.000 0.000 0.246 138 D C 1.245 177.541 176.300 -0.007 0.000 1.042 138 D CA -0.498 53.472 54.000 -0.049 0.000 0.847 138 D CB 1.851 42.634 40.800 -0.029 0.000 1.186 138 D HN 0.252 nan 8.370 nan 0.000 0.461 139 C N 1.108 120.460 119.300 0.087 0.000 2.446 139 C HA -0.100 4.359 4.460 -0.000 0.000 0.277 139 C C 2.578 177.687 174.990 0.199 0.000 1.275 139 C CA 1.358 60.505 59.018 0.216 0.000 1.727 139 C CB -0.988 26.880 27.740 0.214 0.000 2.010 139 C HN 0.804 nan 8.230 nan 0.000 0.486 140 S N 0.091 115.864 115.700 0.120 0.000 2.507 140 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 140 S C -0.209 174.433 174.600 0.070 0.000 0.988 140 S CA 0.906 59.163 58.200 0.094 0.000 0.944 140 S CB -0.440 62.803 63.200 0.070 0.000 0.762 140 S HN 0.568 nan 8.310 nan 0.000 0.526 141 D N 1.400 121.831 120.400 0.052 0.000 2.412 141 D HA 0.374 5.013 4.640 -0.000 0.000 0.224 141 D C 0.673 176.984 176.300 0.018 0.000 1.093 141 D CA -0.291 53.714 54.000 0.009 0.000 0.850 141 D CB 1.391 42.168 40.800 -0.038 0.000 1.046 141 D HN 0.185 nan 8.370 nan 0.000 0.507 142 L N 0.898 122.125 121.223 0.006 0.000 2.478 142 L HA -0.071 4.268 4.340 -0.000 0.000 0.223 142 L C 1.976 178.755 176.870 -0.151 0.000 1.140 142 L CA 0.667 55.474 54.840 -0.055 0.000 0.842 142 L CB -0.212 41.748 42.059 -0.164 0.000 0.953 142 L HN 0.285 nan 8.230 nan 0.000 0.452 143 T N -1.026 113.462 114.554 -0.109 0.000 2.833 143 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 143 T C 1.899 176.494 174.700 -0.174 0.000 1.054 143 T CA 1.842 63.873 62.100 -0.114 0.000 1.135 143 T CB -0.270 68.549 68.868 -0.082 0.000 0.869 143 T HN 0.526 nan 8.240 nan 0.000 0.466 144 T N -0.600 113.800 114.554 -0.257 0.000 3.163 144 T HA 0.089 4.439 4.350 -0.000 0.000 0.260 144 T C 1.203 175.555 174.700 -0.580 0.000 1.156 144 T CA 0.401 62.241 62.100 -0.433 0.000 1.072 144 T CB -0.653 67.932 68.868 -0.471 0.000 0.937 144 T HN 0.372 nan 8.240 nan 0.000 0.528 145 F N 0.481 120.268 119.950 -0.272 0.000 2.695 145 F HA 0.421 4.948 4.527 -0.000 0.000 0.303 145 F C 2.141 178.019 175.800 0.130 0.000 1.091 145 F CA -0.491 57.412 58.000 -0.162 0.000 1.300 145 F CB 0.190 38.725 39.000 -0.775 0.000 1.071 145 F HN 0.121 nan 8.300 nan 0.000 0.578 146 E N 0.585 120.906 120.200 0.201 0.000 2.072 146 E HA -0.229 4.120 4.350 -0.000 0.000 0.191 146 E C 1.979 178.807 176.600 0.379 0.000 0.985 146 E CA 1.758 58.337 56.400 0.299 0.000 0.801 146 E CB -0.463 29.313 29.700 0.127 0.000 0.750 146 E HN 0.679 nan 8.360 nan 0.000 0.452 147 H N -1.397 117.727 119.070 0.090 0.000 2.520 147 H HA -0.133 4.423 4.556 -0.000 0.000 0.295 147 H C 1.619 177.043 175.328 0.160 0.000 1.096 147 H CA 0.959 57.051 56.048 0.072 0.000 1.249 147 H CB -0.084 29.644 29.762 -0.056 0.000 1.365 147 H HN 0.166 nan 8.280 nan 0.000 0.556 148 L N 0.610 121.932 121.223 0.164 0.000 2.567 148 L HA 0.115 4.455 4.340 -0.000 0.000 0.225 148 L C 2.354 179.348 176.870 0.207 0.000 1.119 148 L CA 0.633 55.525 54.840 0.086 0.000 0.871 148 L CB -0.356 41.900 42.059 0.328 0.000 1.036 148 L HN 0.188 nan 8.230 nan 0.000 0.459 149 R N -0.436 120.218 120.500 0.257 0.000 2.152 149 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 149 R C 1.320 177.709 176.300 0.149 0.000 1.117 149 R CA 1.089 57.308 56.100 0.199 0.000 0.981 149 R CB 0.167 30.579 30.300 0.188 0.000 0.870 149 R HN 0.323 nan 8.270 nan 0.000 0.451 150 E N -0.689 119.584 120.200 0.121 0.000 2.481 150 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 150 E C 0.050 176.706 176.600 0.092 0.000 1.047 150 E CA 0.160 56.617 56.400 0.095 0.000 0.867 150 E CB 0.179 29.926 29.700 0.077 0.000 0.858 150 E HN 0.004 nan 8.360 nan 0.000 0.513 151 M N 0.610 120.261 119.600 0.084 0.000 2.248 151 M HA 0.204 4.684 4.480 -0.000 0.000 0.337 151 M C 0.461 176.820 176.300 0.098 0.000 1.121 151 M CA -0.545 54.781 55.300 0.043 0.000 1.155 151 M CB 0.302 32.889 32.600 -0.021 0.000 1.514 151 M HN -0.014 nan 8.290 nan 0.000 0.452 152 A N 3.688 126.549 122.820 0.068 0.000 2.296 152 A HA 0.471 4.791 4.320 -0.000 0.000 0.264 152 A C -0.109 177.505 177.584 0.050 0.000 1.097 152 A CA -0.251 51.876 52.037 0.150 0.000 0.811 152 A CB 0.364 19.408 19.000 0.075 0.000 1.072 152 A HN 0.856 nan 8.150 nan 0.000 0.495 153 H N -0.646 118.426 119.070 0.003 0.000 2.834 153 H HA 0.387 4.943 4.556 -0.000 0.000 0.369 153 H C -2.427 172.900 175.328 -0.001 0.000 1.174 153 H CA -1.671 54.380 56.048 0.006 0.000 1.165 153 H CB 1.391 31.157 29.762 0.007 0.000 1.820 153 H HN 0.452 nan 8.280 nan 0.000 0.558 154 P HA 0.122 nan 4.420 nan 0.000 0.271 154 P C -0.874 176.416 177.300 -0.016 0.000 1.233 154 P CA -0.263 62.900 63.100 0.105 0.000 0.789 154 P CB 0.846 32.599 31.700 0.089 0.000 0.951 155 L N 1.027 122.234 121.223 -0.026 0.000 2.431 155 L HA 0.566 4.906 4.340 -0.000 0.000 0.266 155 L C -1.385 175.512 176.870 0.045 0.000 0.978 155 L CA -0.532 54.252 54.840 -0.095 0.000 0.822 155 L CB 1.361 43.245 42.059 -0.292 0.000 1.310 155 L HN 0.212 nan 8.230 nan 0.000 0.409 156 I N 4.439 125.013 120.570 0.006 0.000 2.410 156 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 156 I C -1.217 174.907 176.117 0.012 0.000 1.009 156 I CA -0.347 60.983 61.300 0.050 0.000 1.111 156 I CB 1.663 39.614 38.000 -0.081 0.000 1.262 156 I HN 0.442 nan 8.210 nan 0.000 0.443 157 F N 7.957 127.866 119.950 -0.068 0.000 2.427 157 F HA 0.625 5.152 4.527 -0.000 0.000 0.346 157 F C -0.547 175.069 175.800 -0.307 0.000 1.120 157 F CA -0.499 57.404 58.000 -0.161 0.000 1.033 157 F CB 0.912 39.847 39.000 -0.109 0.000 1.126 157 F HN 0.210 nan 8.300 nan 0.000 0.462 158 I N 5.349 125.610 120.570 -0.515 0.000 2.411 158 I HA 0.164 4.334 4.170 -0.000 0.000 0.284 158 I C -1.069 174.841 176.117 -0.345 0.000 1.012 158 I CA -0.825 60.293 61.300 -0.304 0.000 1.119 158 I CB 1.452 39.341 38.000 -0.185 0.000 1.261 158 I HN 0.467 nan 8.210 nan 0.000 0.448 159 D N 5.810 126.094 120.400 -0.194 0.000 2.338 159 D HA 0.113 4.753 4.640 -0.000 0.000 0.255 159 D C 0.306 176.541 176.300 -0.109 0.000 1.237 159 D CA 0.328 54.282 54.000 -0.078 0.000 0.883 159 D CB 0.626 41.483 40.800 0.095 0.000 1.087 159 D HN 0.362 nan 8.370 nan 0.000 0.485 160 N N 2.762 121.330 118.700 -0.221 0.000 2.200 160 N HA 0.140 4.880 4.740 -0.000 0.000 0.224 160 N C 0.338 175.500 175.510 -0.580 0.000 1.179 160 N CA -0.020 52.842 53.050 -0.313 0.000 0.877 160 N CB 1.233 39.677 38.487 -0.073 0.000 1.072 160 N HN 0.449 nan 8.380 nan 0.000 0.519 161 A N 0.059 122.543 122.820 -0.561 0.000 1.920 161 A HA 0.091 4.411 4.320 -0.000 0.000 0.209 161 A C 0.166 177.623 177.584 -0.211 0.000 1.229 161 A CA 0.868 52.739 52.037 -0.278 0.000 0.671 161 A CB -0.293 18.693 19.000 -0.023 0.000 0.886 161 A HN 0.491 nan 8.150 nan 0.000 0.461 162 H N -2.034 117.171 119.070 0.225 0.000 2.941 162 H HA -0.087 4.469 4.556 -0.000 0.000 0.279 162 H C 0.050 175.608 175.328 0.384 0.000 1.247 162 H CA 0.110 56.362 56.048 0.340 0.000 1.129 162 H CB -2.037 27.856 29.762 0.218 0.000 1.313 162 H HN 0.820 nan 8.280 nan 0.000 0.384 163 A N 0.808 123.830 122.820 0.336 0.000 2.343 163 A HA 0.574 4.894 4.320 -0.000 0.000 0.316 163 A C 0.771 178.497 177.584 0.237 0.000 1.104 163 A CA -0.034 52.165 52.037 0.271 0.000 0.768 163 A CB 0.965 20.086 19.000 0.202 0.000 1.213 163 A HN 0.452 nan 8.150 nan 0.000 0.456 164 N N 1.236 120.056 118.700 0.199 0.000 2.727 164 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 164 N C 0.800 176.410 175.510 0.165 0.000 1.048 164 N CA 1.609 54.758 53.050 0.165 0.000 0.714 164 N CB -1.079 37.498 38.487 0.150 0.000 0.959 164 N HN 0.669 nan 8.380 nan 0.000 0.544 165 T N -1.268 113.384 114.554 0.163 0.000 2.809 165 T HA 0.022 4.372 4.350 -0.000 0.000 0.260 165 T C 1.355 176.027 174.700 -0.046 0.000 1.039 165 T CA 1.384 63.558 62.100 0.124 0.000 1.141 165 T CB -0.306 68.674 68.868 0.188 0.000 0.869 165 T HN 0.378 nan 8.240 nan 0.000 0.437 166 F N 2.096 122.073 119.950 0.045 0.000 2.234 166 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 166 F C 2.477 178.280 175.800 0.005 0.000 1.087 166 F CA 0.502 58.488 58.000 -0.023 0.000 1.340 166 F CB -0.389 38.565 39.000 -0.076 0.000 1.031 166 F HN 0.104 nan 8.300 nan 0.000 0.500 167 N N 0.598 119.395 118.700 0.161 0.000 2.142 167 N HA -0.121 4.618 4.740 -0.000 0.000 0.186 167 N C 1.992 177.562 175.510 0.100 0.000 1.023 167 N CA 1.237 54.357 53.050 0.115 0.000 0.852 167 N CB -0.395 38.146 38.487 0.090 0.000 0.998 167 N HN 0.273 nan 8.380 nan 0.000 0.424 168 I N 0.883 121.487 120.570 0.056 0.000 2.361 168 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 168 I C 2.437 178.509 176.117 -0.076 0.000 1.133 168 I CA 0.945 62.234 61.300 -0.018 0.000 1.413 168 I CB -0.088 37.905 38.000 -0.013 0.000 1.073 168 I HN 0.134 nan 8.210 nan 0.000 0.424 169 M N 0.513 119.958 119.600 -0.258 0.000 2.334 169 M HA -0.163 4.317 4.480 -0.000 0.000 0.266 169 M C 2.303 178.425 176.300 -0.297 0.000 1.082 169 M CA 1.427 56.264 55.300 -0.773 0.000 1.141 169 M CB -0.003 31.887 32.600 -1.182 0.000 1.380 169 M HN 0.053 nan 8.290 nan 0.000 0.440 170 K N -0.303 120.153 120.400 0.093 0.000 2.002 170 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 170 K C 1.847 178.453 176.600 0.010 0.000 1.048 170 K CA 2.128 58.530 56.287 0.191 0.000 0.930 170 K CB -0.687 31.900 32.500 0.145 0.000 0.714 170 K HN 0.532 nan 8.250 nan 0.000 0.438 171 W N 1.316 122.551 121.300 -0.109 0.000 2.338 171 W HA -0.215 4.444 4.660 -0.000 0.000 0.304 171 W C 1.948 178.386 176.519 -0.134 0.000 1.212 171 W CA 2.597 59.884 57.345 -0.098 0.000 1.264 171 W CB -0.488 28.950 29.460 -0.038 0.000 1.142 171 W HN 0.262 nan 8.180 nan 0.000 0.512 172 A N -0.367 122.246 122.820 -0.344 0.000 1.969 172 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 172 A C 2.016 179.322 177.584 -0.462 0.000 1.169 172 A CA 1.964 53.647 52.037 -0.589 0.000 0.635 172 A CB -1.085 17.686 19.000 -0.382 0.000 0.810 172 A HN 0.198 nan 8.150 nan 0.000 0.445 173 V N 0.555 120.271 119.914 -0.330 0.000 2.358 173 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 173 V C 1.976 177.898 176.094 -0.286 0.000 1.047 173 V CA 2.281 64.446 62.300 -0.226 0.000 1.035 173 V CB -0.620 31.149 31.823 -0.091 0.000 0.658 173 V HN 0.499 nan 8.190 nan 0.000 0.452 174 D N -1.385 118.754 120.400 -0.435 0.000 2.234 174 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 174 D C 1.662 177.643 176.300 -0.533 0.000 0.962 174 D CA 1.285 54.955 54.000 -0.550 0.000 0.855 174 D CB -0.009 40.289 40.800 -0.837 0.000 0.951 174 D HN 0.642 nan 8.370 nan 0.000 0.500 175 H N -1.935 116.844 119.070 -0.485 0.000 3.233 175 H HA 0.241 4.797 4.556 -0.000 0.000 0.263 175 H C 0.973 176.015 175.328 -0.476 0.000 1.168 175 H CA -0.169 55.577 56.048 -0.503 0.000 1.159 175 H CB 1.555 30.890 29.762 -0.713 0.000 1.593 175 H HN -0.073 nan 8.280 nan 0.000 0.580 176 L N -0.397 120.605 121.223 -0.369 0.000 2.603 176 L HA 0.324 4.664 4.340 -0.000 0.000 0.189 176 L C -0.773 176.100 176.870 0.006 0.000 1.082 176 L CA 0.416 55.134 54.840 -0.204 0.000 0.921 176 L CB 0.390 42.224 42.059 -0.375 0.000 1.694 176 L HN -0.040 nan 8.230 nan 0.000 0.491 177 L N 1.997 123.183 121.223 -0.060 0.000 2.360 177 L HA 0.229 4.569 4.340 -0.000 0.000 0.276 177 L C -0.010 176.882 176.870 0.037 0.000 1.121 177 L CA 0.182 55.045 54.840 0.039 0.000 0.845 177 L CB 0.594 42.647 42.059 -0.011 0.000 1.143 177 L HN 0.209 nan 8.230 nan 0.000 0.452 178 E N 2.067 122.334 120.200 0.112 0.000 2.283 178 E HA 0.129 4.478 4.350 -0.000 0.000 0.267 178 E C -0.327 176.281 176.600 0.013 0.000 1.045 178 E CA -0.765 55.642 56.400 0.010 0.000 0.884 178 E CB 1.120 30.779 29.700 -0.068 0.000 1.106 178 E HN 0.483 nan 8.360 nan 0.000 0.408 179 E N 0.488 120.674 120.200 -0.023 0.000 2.652 179 E HA -0.124 4.226 4.350 -0.000 0.000 0.255 179 E C 0.475 177.062 176.600 -0.022 0.000 0.952 179 E CA 1.053 57.434 56.400 -0.031 0.000 0.947 179 E CB -0.106 29.574 29.700 -0.035 0.000 0.912 179 E HN 0.739 nan 8.360 nan 0.000 0.489 180 G N 3.926 112.691 108.800 -0.058 0.000 2.213 180 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.236 180 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.236 180 G C -0.149 174.690 174.900 -0.102 0.000 0.991 180 G CA 0.108 45.161 45.100 -0.078 0.000 0.629 180 G HN 0.649 nan 8.290 nan 0.000 0.517 181 D N -0.249 120.130 120.400 -0.036 0.000 2.344 181 D HA 0.554 5.194 4.640 -0.000 0.000 0.244 181 D C -0.050 176.219 176.300 -0.051 0.000 1.134 181 D CA 0.298 54.324 54.000 0.043 0.000 0.930 181 D CB 0.445 41.312 40.800 0.112 0.000 1.175 181 D HN 0.229 nan 8.370 nan 0.000 0.437 182 Y N 0.098 120.471 120.300 0.122 0.000 2.377 182 Y HA 0.394 4.944 4.550 -0.000 0.000 0.339 182 Y C -0.518 175.514 175.900 0.218 0.000 1.011 182 Y CA -0.914 57.279 58.100 0.154 0.000 1.093 182 Y CB 1.413 39.950 38.460 0.128 0.000 1.201 182 Y HN 0.194 nan 8.280 nan 0.000 0.455 183 F N 5.079 125.164 119.950 0.225 0.000 2.460 183 F HA 0.649 5.176 4.527 -0.000 0.000 0.341 183 F C -1.185 174.751 175.800 0.227 0.000 1.130 183 F CA -0.830 57.292 58.000 0.203 0.000 0.962 183 F CB 0.519 39.540 39.000 0.036 0.000 1.171 183 F HN 0.288 nan 8.300 nan 0.000 0.436 184 I N 7.542 128.138 120.570 0.044 0.000 2.418 184 I HA 0.366 4.535 4.170 -0.000 0.000 0.287 184 I C -0.733 175.432 176.117 0.081 0.000 1.008 184 I CA -0.620 60.764 61.300 0.141 0.000 1.104 184 I CB 1.881 39.977 38.000 0.161 0.000 1.264 184 I HN 0.438 nan 8.210 nan 0.000 0.438 185 I N 6.328 127.018 120.570 0.201 0.000 2.330 185 I HA 0.246 4.415 4.170 -0.000 0.000 0.286 185 I C 0.099 176.323 176.117 0.179 0.000 1.025 185 I CA -0.489 60.948 61.300 0.228 0.000 1.197 185 I CB 0.702 38.890 38.000 0.313 0.000 1.358 185 I HN 0.539 nan 8.210 nan 0.000 0.467 186 E N 6.450 126.774 120.200 0.206 0.000 2.289 186 E HA 0.113 4.463 4.350 -0.000 0.000 0.278 186 E C -0.266 176.379 176.600 0.074 0.000 1.032 186 E CA -0.230 56.263 56.400 0.156 0.000 0.854 186 E CB 1.083 30.889 29.700 0.178 0.000 1.046 186 E HN 0.591 nan 8.360 nan 0.000 0.409 187 D N 0.994 121.386 120.400 -0.013 0.000 2.580 187 D HA -0.209 4.431 4.640 -0.000 0.000 0.203 187 D C 1.154 177.368 176.300 -0.142 0.000 1.389 187 D CA 1.367 55.329 54.000 -0.063 0.000 1.843 187 D CB -0.560 40.186 40.800 -0.089 0.000 1.380 187 D HN 0.416 nan 8.370 nan 0.000 0.551 188 M N 0.439 119.773 119.600 -0.443 0.000 2.501 188 M HA 0.230 4.709 4.480 -0.000 0.000 0.261 188 M C 2.392 178.274 176.300 -0.697 0.000 1.129 188 M CA 0.326 55.165 55.300 -0.767 0.000 1.126 188 M CB -0.181 31.506 32.600 -1.521 0.000 1.359 188 M HN 0.182 nan 8.290 nan 0.000 0.471 189 I N 0.915 121.264 120.570 -0.368 0.000 2.179 189 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 189 I C -0.682 175.256 176.117 -0.299 0.000 1.088 189 I CA 1.611 62.797 61.300 -0.190 0.000 1.357 189 I CB -1.404 36.660 38.000 0.106 0.000 1.051 189 I HN 0.132 nan 8.210 nan 0.000 0.409 190 P HA -0.177 nan 4.420 nan 0.000 0.218 190 P C 1.087 178.148 177.300 -0.400 0.000 1.148 190 P CA 1.587 64.512 63.100 -0.291 0.000 0.822 190 P CB -0.103 31.382 31.700 -0.358 0.000 0.784 191 Y N -2.709 117.405 120.300 -0.311 0.000 2.286 191 Y HA -0.105 4.444 4.550 -0.000 0.000 0.293 191 Y C 2.279 178.074 175.900 -0.174 0.000 1.124 191 Y CA 0.683 58.581 58.100 -0.337 0.000 1.178 191 Y CB -0.952 37.386 38.460 -0.204 0.000 1.010 191 Y HN -0.028 nan 8.280 nan 0.000 0.536 192 W N -1.283 120.010 121.300 -0.013 0.000 2.402 192 W HA -0.217 4.443 4.660 -0.000 0.000 0.286 192 W C 2.288 178.704 176.519 -0.173 0.000 1.221 192 W CA 0.757 58.087 57.345 -0.025 0.000 1.257 192 W CB -1.444 28.020 29.460 0.007 0.000 1.120 192 W HN 0.169 nan 8.180 nan 0.000 0.551 193 Y N 1.529 121.617 120.300 -0.353 0.000 2.200 193 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 193 Y C 2.731 178.552 175.900 -0.131 0.000 1.137 193 Y CA 2.239 60.193 58.100 -0.243 0.000 1.163 193 Y CB -0.627 37.671 38.460 -0.270 0.000 0.988 193 Y HN -0.176 nan 8.280 nan 0.000 0.518 194 R N -0.527 119.776 120.500 -0.328 0.000 2.070 194 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 194 R C 2.057 178.152 176.300 -0.341 0.000 1.137 194 R CA 2.383 58.194 56.100 -0.481 0.000 0.945 194 R CB -1.120 28.751 30.300 -0.715 0.000 0.845 194 R HN 0.521 nan 8.270 nan 0.000 0.430 195 Y N -1.818 118.496 120.300 0.024 0.000 2.420 195 Y HA 0.297 4.847 4.550 -0.000 0.000 0.292 195 Y C 0.618 176.543 175.900 0.042 0.000 1.119 195 Y CA 0.092 58.226 58.100 0.055 0.000 1.229 195 Y CB 0.424 38.963 38.460 0.132 0.000 1.026 195 Y HN 0.163 nan 8.280 nan 0.000 0.554 196 A N 0.143 123.067 122.820 0.173 0.000 3.409 196 A HA 0.313 4.633 4.320 -0.000 0.000 0.282 196 A C -2.163 175.481 177.584 0.102 0.000 1.064 196 A CA -0.976 51.132 52.037 0.117 0.000 0.889 196 A CB 0.080 19.162 19.000 0.135 0.000 1.251 196 A HN -0.065 nan 8.150 nan 0.000 0.538 197 P HA -0.230 nan 4.420 nan 0.000 0.217 197 P C 1.239 178.619 177.300 0.134 0.000 1.150 197 P CA 1.272 64.395 63.100 0.038 0.000 0.832 197 P CB 0.262 31.826 31.700 -0.226 0.000 0.787 198 Q N -0.142 119.678 119.800 0.033 0.000 1.990 198 Q HA -0.065 4.274 4.340 -0.000 0.000 0.200 198 Q C 2.562 178.512 176.000 -0.083 0.000 0.980 198 Q CA 1.134 56.934 55.803 -0.005 0.000 0.832 198 Q CB -0.846 27.875 28.738 -0.029 0.000 0.897 198 Q HN 0.286 nan 8.270 nan 0.000 0.427 199 L N -0.101 121.015 121.223 -0.179 0.000 2.093 199 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 199 L C 2.413 178.899 176.870 -0.639 0.000 1.085 199 L CA 0.816 55.339 54.840 -0.528 0.000 0.755 199 L CB -0.350 41.348 42.059 -0.600 0.000 0.904 199 L HN 0.147 nan 8.230 nan 0.000 0.435 200 F N 0.524 120.299 119.950 -0.292 0.000 2.084 200 F HA -0.224 4.303 4.527 -0.000 0.000 0.296 200 F C 2.636 178.439 175.800 0.005 0.000 1.111 200 F CA 1.813 59.767 58.000 -0.077 0.000 1.224 200 F CB -0.275 38.867 39.000 0.238 0.000 0.991 200 F HN -0.070 nan 8.300 nan 0.000 0.471 201 S N -0.111 115.614 115.700 0.041 0.000 2.370 201 S HA -0.263 4.206 4.470 -0.000 0.000 0.226 201 S C 1.990 176.525 174.600 -0.108 0.000 1.033 201 S CA 1.499 59.683 58.200 -0.027 0.000 1.011 201 S CB -0.567 62.703 63.200 0.117 0.000 0.852 201 S HN 0.572 nan 8.310 nan 0.000 0.457 202 E N 0.148 120.271 120.200 -0.128 0.000 2.072 202 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 202 E C 1.640 178.227 176.600 -0.022 0.000 0.985 202 E CA 0.966 57.316 56.400 -0.083 0.000 0.801 202 E CB -0.146 29.499 29.700 -0.092 0.000 0.750 202 E HN 0.721 nan 8.360 nan 0.000 0.452 203 Y N 0.269 120.375 120.300 -0.324 0.000 2.184 203 Y HA -0.169 4.380 4.550 -0.000 0.000 0.290 203 Y C 2.588 178.346 175.900 -0.237 0.000 1.129 203 Y CA 0.178 58.001 58.100 -0.462 0.000 1.144 203 Y CB 0.028 37.844 38.460 -1.073 0.000 0.995 203 Y HN 0.100 nan 8.280 nan 0.000 0.513 204 L N -0.373 120.755 121.223 -0.158 0.000 2.012 204 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 204 L C 2.592 179.535 176.870 0.123 0.000 1.073 204 L CA 1.604 56.447 54.840 0.005 0.000 0.748 204 L CB -0.935 40.949 42.059 -0.291 0.000 0.891 204 L HN 0.310 nan 8.230 nan 0.000 0.431 205 G N -1.190 107.618 108.800 0.014 0.000 2.470 205 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.220 205 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.220 205 G C 1.615 176.523 174.900 0.012 0.000 1.121 205 G CA 0.681 45.794 45.100 0.020 0.000 0.766 205 G HN 0.530 nan 8.290 nan 0.000 0.553 206 A N 0.289 123.101 122.820 -0.014 0.000 2.070 206 A HA 0.190 4.510 4.320 -0.000 0.000 0.220 206 A C 1.562 178.969 177.584 -0.295 0.000 1.159 206 A CA 0.613 52.546 52.037 -0.174 0.000 0.656 206 A CB -0.385 18.444 19.000 -0.285 0.000 0.800 206 A HN 0.320 nan 8.150 nan 0.000 0.453 207 F N 0.147 120.063 119.950 -0.057 0.000 2.663 207 F HA 0.143 4.670 4.527 -0.000 0.000 0.299 207 F C 2.046 177.817 175.800 -0.048 0.000 1.143 207 F CA 0.206 58.171 58.000 -0.059 0.000 1.387 207 F CB -0.035 38.933 39.000 -0.053 0.000 1.019 207 F HN 0.326 nan 8.300 nan 0.000 0.523 208 R N -0.128 120.413 120.500 0.067 0.000 2.241 208 R HA -0.113 4.227 4.340 -0.000 0.000 0.224 208 R C 0.347 176.659 176.300 0.019 0.000 1.101 208 R CA 1.733 57.857 56.100 0.040 0.000 0.995 208 R CB -0.328 29.979 30.300 0.011 0.000 0.870 208 R HN 0.161 nan 8.270 nan 0.000 0.463 209 D N 0.547 120.948 120.400 0.001 0.000 2.389 209 D HA 0.014 4.654 4.640 -0.000 0.000 0.206 209 D C 1.701 177.995 176.300 -0.009 0.000 1.055 209 D CA 0.775 54.767 54.000 -0.014 0.000 0.856 209 D CB 1.110 41.888 40.800 -0.037 0.000 0.957 209 D HN 0.304 nan 8.370 nan 0.000 0.509 210 V N -2.616 117.307 119.914 0.015 0.000 3.359 210 V HA 0.351 4.471 4.120 -0.000 0.000 0.245 210 V C 0.628 176.736 176.094 0.023 0.000 1.247 210 V CA -0.022 62.286 62.300 0.014 0.000 1.145 210 V CB 0.557 32.393 31.823 0.022 0.000 0.906 210 V HN -0.143 nan 8.190 nan 0.000 0.464 211 L N 1.699 122.956 121.223 0.057 0.000 2.354 211 L HA 0.829 5.169 4.340 -0.000 0.000 0.264 211 L C -0.292 176.598 176.870 0.034 0.000 1.008 211 L CA -0.182 54.675 54.840 0.028 0.000 0.819 211 L CB 2.339 44.401 42.059 0.004 0.000 1.339 211 L HN 0.404 nan 8.230 nan 0.000 0.420 212 S N 1.256 116.968 115.700 0.019 0.000 2.667 212 S HA 0.686 5.156 4.470 -0.000 0.000 0.292 212 S C -0.737 173.893 174.600 0.049 0.000 1.126 212 S CA -0.889 57.329 58.200 0.029 0.000 0.881 212 S CB 2.080 65.288 63.200 0.012 0.000 1.132 212 S HN 0.638 nan 8.310 nan 0.000 0.492 213 M N 2.378 122.014 119.600 0.060 0.000 2.108 213 M HA 0.316 4.795 4.480 -0.000 0.000 0.354 213 M C -0.914 175.435 176.300 0.081 0.000 1.229 213 M CA -0.289 55.063 55.300 0.087 0.000 1.081 213 M CB 0.557 33.206 32.600 0.082 0.000 1.606 213 M HN 0.762 nan 8.290 nan 0.000 0.467 214 D N 5.657 126.134 120.400 0.129 0.000 2.348 214 D HA 0.054 4.694 4.640 -0.000 0.000 0.259 214 D C 0.755 177.095 176.300 0.068 0.000 1.296 214 D CA 0.044 54.118 54.000 0.124 0.000 0.931 214 D CB 0.692 41.676 40.800 0.306 0.000 1.067 214 D HN 0.667 nan 8.370 nan 0.000 0.503 215 M N 3.612 123.216 119.600 0.007 0.000 2.630 215 M HA -0.087 4.393 4.480 -0.000 0.000 0.254 215 M C 1.620 177.874 176.300 -0.075 0.000 1.092 215 M CA 0.201 55.492 55.300 -0.015 0.000 1.087 215 M CB -0.506 32.086 32.600 -0.014 0.000 1.453 215 M HN 0.371 nan 8.290 nan 0.000 0.509 216 L N -0.494 120.612 121.223 -0.194 0.000 2.141 216 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 216 L C 1.457 178.110 176.870 -0.362 0.000 1.094 216 L CA 2.004 56.615 54.840 -0.380 0.000 0.763 216 L CB -0.490 41.154 42.059 -0.692 0.000 0.908 216 L HN 0.280 nan 8.230 nan 0.000 0.437 217 Y N -2.782 117.541 120.300 0.037 0.000 2.430 217 Y HA 0.356 4.906 4.550 -0.000 0.000 0.254 217 Y C 2.189 178.083 175.900 -0.011 0.000 1.088 217 Y CA 0.118 58.216 58.100 -0.003 0.000 1.267 217 Y CB -0.205 38.235 38.460 -0.032 0.000 1.204 217 Y HN 0.091 nan 8.280 nan 0.000 0.515 218 A N 0.600 123.502 122.820 0.137 0.000 2.067 218 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 218 A C 1.377 178.993 177.584 0.054 0.000 1.158 218 A CA 1.420 53.514 52.037 0.096 0.000 0.661 218 A CB -0.311 18.742 19.000 0.088 0.000 0.801 218 A HN 0.341 nan 8.150 nan 0.000 0.452 219 N N -0.699 118.027 118.700 0.043 0.000 2.214 219 N HA 0.267 5.007 4.740 -0.000 0.000 0.214 219 N C 1.001 176.522 175.510 0.020 0.000 1.132 219 N CA 0.767 53.830 53.050 0.021 0.000 0.856 219 N CB 0.570 39.065 38.487 0.012 0.000 1.020 219 N HN 0.418 nan 8.380 nan 0.000 0.509 220 A N -0.047 122.794 122.820 0.035 0.000 2.195 220 A HA 0.181 4.501 4.320 -0.000 0.000 0.210 220 A C 0.965 178.546 177.584 -0.004 0.000 1.165 220 A CA 0.251 52.306 52.037 0.030 0.000 0.806 220 A CB 0.288 19.335 19.000 0.078 0.000 0.847 220 A HN 0.164 nan 8.150 nan 0.000 0.482 221 S N -1.425 114.264 115.700 -0.018 0.000 2.541 221 S HA 0.386 4.856 4.470 -0.000 0.000 0.271 221 S C 0.777 175.360 174.600 -0.029 0.000 1.133 221 S CA 0.407 58.584 58.200 -0.039 0.000 0.876 221 S CB 1.320 64.477 63.200 -0.073 0.000 1.105 221 S HN 0.696 nan 8.310 nan 0.000 0.470 222 S N 2.516 118.200 115.700 -0.027 0.000 2.453 222 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 222 S C 1.382 175.976 174.600 -0.011 0.000 1.005 222 S CA 0.693 58.882 58.200 -0.018 0.000 0.949 222 S CB -0.509 62.684 63.200 -0.011 0.000 0.774 222 S HN 0.772 nan 8.310 nan 0.000 0.510 223 Q N 0.360 120.153 119.800 -0.011 0.000 2.212 223 Q HA 0.278 4.618 4.340 -0.000 0.000 0.199 223 Q C 1.803 177.808 176.000 0.008 0.000 0.950 223 Q CA 0.857 56.663 55.803 0.006 0.000 0.863 223 Q CB -0.148 28.593 28.738 0.005 0.000 0.944 223 Q HN 0.547 nan 8.270 nan 0.000 0.465 224 L N 0.302 121.516 121.223 -0.015 0.000 2.554 224 L HA 0.098 4.438 4.340 -0.000 0.000 0.225 224 L C 0.235 177.112 176.870 0.012 0.000 1.104 224 L CA -0.435 54.398 54.840 -0.010 0.000 0.866 224 L CB 0.052 42.061 42.059 -0.082 0.000 1.047 224 L HN 0.103 nan 8.230 nan 0.000 0.468 225 D N 2.434 122.834 120.400 0.001 0.000 4.368 225 D HA -0.203 4.437 4.640 -0.000 0.000 0.202 225 D C 0.656 176.968 176.300 0.019 0.000 1.209 225 D CA 0.794 54.794 54.000 0.000 0.000 0.766 225 D CB 0.198 40.982 40.800 -0.026 0.000 1.226 225 D HN 0.170 nan 8.370 nan 0.000 0.663 226 R N 1.445 121.968 120.500 0.039 0.000 3.758 226 R HA -0.205 4.135 4.340 -0.000 0.000 0.299 226 R C 1.041 177.413 176.300 0.121 0.000 1.182 226 R CA 0.931 57.070 56.100 0.065 0.000 0.809 226 R CB -1.899 28.420 30.300 0.032 0.000 1.249 226 R HN 0.496 nan 8.270 nan 0.000 0.497 227 G N -0.572 108.303 108.800 0.124 0.000 3.528 227 G HA2 0.334 4.294 3.960 -0.000 0.000 0.266 227 G HA3 0.334 4.294 3.960 -0.000 0.000 0.266 227 G C -0.080 174.935 174.900 0.191 0.000 1.004 227 G CA -0.069 45.132 45.100 0.169 0.000 0.853 227 G HN 0.064 nan 8.290 nan 0.000 0.501 228 V N 2.782 122.807 119.914 0.185 0.000 2.304 228 V HA 0.466 4.586 4.120 -0.000 0.000 0.269 228 V C -0.129 176.134 176.094 0.281 0.000 1.036 228 V CA -0.423 62.022 62.300 0.242 0.000 0.840 228 V CB 0.740 32.702 31.823 0.231 0.000 1.036 228 V HN 0.149 nan 8.190 nan 0.000 0.466 229 L N 6.114 127.519 121.223 0.303 0.000 2.334 229 L HA 0.821 5.161 4.340 -0.000 0.000 0.273 229 L C 0.120 177.086 176.870 0.159 0.000 1.013 229 L CA -0.823 54.144 54.840 0.212 0.000 0.816 229 L CB 1.942 44.107 42.059 0.177 0.000 1.278 229 L HN 0.709 nan 8.230 nan 0.000 0.431 230 R N 0.498 120.985 120.500 -0.023 0.000 2.799 230 R HA 0.645 4.985 4.340 -0.000 0.000 0.270 230 R C -1.036 175.186 176.300 -0.129 0.000 1.010 230 R CA -1.186 54.779 56.100 -0.226 0.000 0.916 230 R CB 1.596 31.487 30.300 -0.682 0.000 1.228 230 R HN 0.351 nan 8.270 nan 0.000 0.469 231 R N 1.471 121.893 120.500 -0.130 0.000 2.296 231 R HA 0.189 4.529 4.340 -0.000 0.000 0.323 231 R C -0.235 176.020 176.300 -0.076 0.000 1.067 231 R CA -0.182 55.873 56.100 -0.075 0.000 0.946 231 R CB 0.498 30.767 30.300 -0.053 0.000 0.991 231 R HN 0.580 nan 8.270 nan 0.000 0.448 232 V N 1.575 121.458 119.914 -0.051 0.000 2.975 232 V HA 0.927 5.047 4.120 -0.000 0.000 0.318 232 V C 0.070 176.143 176.094 -0.035 0.000 1.077 232 V CA -0.871 61.404 62.300 -0.042 0.000 1.000 232 V CB 1.683 33.487 31.823 -0.031 0.000 1.066 232 V HN 0.817 nan 8.190 nan 0.000 0.452 233 A N 2.007 124.807 122.820 -0.033 0.000 2.256 233 A HA 0.970 5.290 4.320 -0.000 0.000 0.318 233 A C 0.441 178.008 177.584 -0.028 0.000 1.103 233 A CA -0.209 51.809 52.037 -0.033 0.000 0.860 233 A CB 0.928 19.908 19.000 -0.033 0.000 1.182 233 A HN 2.067 nan 8.150 nan 0.000 0.501 234 A N 0.000 122.802 122.820 -0.030 0.000 2.254 234 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 234 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 234 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486