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_C 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 VA 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 0.000 175.449 175.510 -0.102 0.000 1.280 2 N CA 0.000 53.078 53.050 0.046 0.000 0.885 2 N CB 0.000 38.444 38.487 -0.072 0.000 1.341 3 D N -0.388 120.040 120.400 0.046 0.000 2.264 3 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 3 D C 1.861 178.171 176.300 0.016 0.000 0.966 3 D CA 0.819 54.824 54.000 0.009 0.000 0.864 3 D CB -0.008 40.825 40.800 0.054 0.000 0.933 3 D HN 0.664 nan 8.370 nan 0.000 0.499 4 Y N 0.473 120.827 120.300 0.091 0.000 2.333 4 Y HA -0.097 4.453 4.550 -0.000 0.000 0.290 4 Y C 2.160 178.121 175.900 0.101 0.000 1.144 4 Y CA 0.930 59.143 58.100 0.190 0.000 1.228 4 Y CB -0.714 37.890 38.460 0.240 0.000 0.985 4 Y HN -0.205 nan 8.280 nan 0.000 0.542 5 S N 0.864 116.170 115.700 -0.656 0.000 2.348 5 S HA -0.135 4.335 4.470 -0.000 0.000 0.221 5 S C 0.645 175.119 174.600 -0.210 0.000 1.033 5 S CA 1.587 59.514 58.200 -0.455 0.000 1.010 5 S CB -0.324 62.579 63.200 -0.494 0.000 0.891 5 S HN 0.571 nan 8.310 nan 0.000 0.442 6 R N 1.614 121.996 120.500 -0.197 0.000 2.396 6 R HA 0.674 5.014 4.340 -0.000 0.000 0.292 6 R C -0.807 175.381 176.300 -0.186 0.000 1.240 6 R CA -0.391 55.616 56.100 -0.155 0.000 1.270 6 R CB 0.237 30.468 30.300 -0.116 0.000 1.108 6 R HN 0.138 nan 8.270 nan 0.000 0.573 7 Q N 1.246 120.880 119.800 -0.276 0.000 2.378 7 Q HA 0.262 4.602 4.340 -0.000 0.000 0.262 7 Q C -1.663 173.988 176.000 -0.582 0.000 0.978 7 Q CA -0.437 55.114 55.803 -0.420 0.000 0.918 7 Q CB 1.594 30.026 28.738 -0.510 0.000 1.415 7 Q HN 0.518 nan 8.270 nan 0.000 0.409 8 N N 4.453 122.923 118.700 -0.383 0.000 2.406 8 N HA 0.242 4.982 4.740 -0.000 0.000 0.251 8 N C -1.180 174.180 175.510 -0.249 0.000 1.069 8 N CA 0.014 52.910 53.050 -0.256 0.000 0.947 8 N CB 0.368 38.794 38.487 -0.102 0.000 1.111 8 N HN 0.549 nan 8.380 nan 0.000 0.497 9 F N 2.883 122.860 119.950 0.045 0.000 2.377 9 F HA 0.194 4.721 4.527 -0.000 0.000 0.360 9 F C 1.194 177.026 175.800 0.054 0.000 1.147 9 F CA -0.811 57.221 58.000 0.053 0.000 1.170 9 F CB 0.612 39.642 39.000 0.050 0.000 1.339 9 F HN 0.230 nan 8.300 nan 0.000 0.552 10 Q N 1.433 121.372 119.800 0.232 0.000 2.386 10 Q HA -0.077 4.263 4.340 -0.000 0.000 0.282 10 Q C -0.202 175.887 176.000 0.148 0.000 1.050 10 Q CA 0.002 55.910 55.803 0.176 0.000 0.918 10 Q CB 0.524 29.399 28.738 0.229 0.000 1.266 10 Q HN 0.452 nan 8.270 nan 0.000 0.423 11 D N 1.765 122.192 120.400 0.045 0.000 2.346 11 D HA -0.006 4.634 4.640 -0.000 0.000 0.260 11 D C 0.078 176.320 176.300 -0.097 0.000 1.252 11 D CA -0.072 53.917 54.000 -0.018 0.000 0.895 11 D CB 0.710 41.477 40.800 -0.055 0.000 1.097 11 D HN 0.337 nan 8.370 nan 0.000 0.489 12 L N 4.189 125.414 121.223 0.004 0.000 2.395 12 L HA 0.023 4.363 4.340 -0.000 0.000 0.218 12 L C 1.809 178.666 176.870 -0.021 0.000 1.130 12 L CA 0.680 55.576 54.840 0.093 0.000 0.826 12 L CB -0.627 41.521 42.059 0.149 0.000 0.941 12 L HN 0.484 nan 8.230 nan 0.000 0.451 13 N N -0.622 118.025 118.700 -0.088 0.000 2.309 13 N HA -0.134 4.605 4.740 -0.000 0.000 0.182 13 N C 1.694 177.105 175.510 -0.164 0.000 1.018 13 N CA 0.709 53.705 53.050 -0.090 0.000 0.876 13 N CB -0.068 38.377 38.487 -0.069 0.000 0.972 13 N HN 0.185 nan 8.380 nan 0.000 0.434 14 L N 0.276 121.297 121.223 -0.337 0.000 2.189 14 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 14 L C 1.372 178.006 176.870 -0.394 0.000 1.097 14 L CA 1.308 55.890 54.840 -0.430 0.000 0.764 14 L CB -1.066 40.618 42.059 -0.625 0.000 0.900 14 L HN 0.135 nan 8.230 nan 0.000 0.436 15 F N -1.355 118.599 119.950 0.007 0.000 2.765 15 F HA 0.146 4.673 4.527 -0.000 0.000 0.302 15 F C 1.405 177.180 175.800 -0.042 0.000 1.111 15 F CA -0.443 57.555 58.000 -0.004 0.000 1.359 15 F CB -0.264 38.742 39.000 0.010 0.000 1.097 15 F HN -0.136 nan 8.300 nan 0.000 0.577 16 R N 1.338 121.868 120.500 0.050 0.000 2.480 16 R HA 0.143 4.483 4.340 -0.000 0.000 0.303 16 R C 1.202 177.515 176.300 0.021 0.000 0.985 16 R CA 1.096 57.199 56.100 0.004 0.000 1.051 16 R CB -0.168 30.116 30.300 -0.027 0.000 0.935 16 R HN 0.523 nan 8.270 nan 0.000 0.410 17 G N 3.390 112.225 108.800 0.057 0.000 2.184 17 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.264 17 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.264 17 G C 0.366 175.384 174.900 0.195 0.000 0.975 17 G CA 0.424 45.613 45.100 0.150 0.000 0.642 17 G HN 0.592 nan 8.290 nan 0.000 0.536 18 L N -1.041 120.291 121.223 0.181 0.000 2.678 18 L HA 0.588 4.928 4.340 -0.000 0.000 0.211 18 L C 1.456 178.440 176.870 0.190 0.000 1.043 18 L CA 0.584 55.369 54.840 -0.092 0.000 0.881 18 L CB 0.290 42.111 42.059 -0.396 0.000 1.361 18 L HN 1.293 nan 8.230 nan 0.000 0.484 19 G N 1.159 110.173 108.800 0.357 0.000 2.603 19 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 19 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 19 G C 0.021 175.011 174.900 0.151 0.000 1.286 19 G CA -0.016 45.285 45.100 0.334 0.000 0.871 19 G HN 0.352 nan 8.290 nan 0.000 0.568 20 E N -0.776 119.336 120.200 -0.147 0.000 2.400 20 E HA 0.205 4.555 4.350 -0.000 0.000 0.195 20 E C 0.118 176.621 176.600 -0.161 0.000 1.012 20 E CA 0.515 56.511 56.400 -0.674 0.000 0.875 20 E CB 0.755 29.974 29.700 -0.802 0.000 0.859 20 E HN 0.365 nan 8.360 nan 0.000 0.498 21 D N 0.665 121.106 120.400 0.069 0.000 2.788 21 D HA 0.132 4.772 4.640 -0.000 0.000 0.247 21 D C -1.993 174.404 176.300 0.162 0.000 1.236 21 D CA -2.462 51.612 54.000 0.123 0.000 0.898 21 D CB 2.036 42.904 40.800 0.113 0.000 1.401 21 D HN -0.264 nan 8.370 nan 0.000 0.549 22 P HA 0.071 nan 4.420 nan 0.000 0.223 22 P C 0.234 177.468 177.300 -0.109 0.000 1.151 22 P CA 0.187 63.192 63.100 -0.159 0.000 0.787 22 P CB 0.202 31.626 31.700 -0.460 0.000 0.788 23 A N -0.013 122.757 122.820 -0.084 0.000 2.388 23 A HA 0.202 4.521 4.320 -0.000 0.000 0.257 23 A C -0.506 176.912 177.584 -0.277 0.000 1.095 23 A CA -0.386 51.555 52.037 -0.159 0.000 0.791 23 A CB -0.441 18.453 19.000 -0.176 0.000 1.029 23 A HN 0.119 nan 8.150 nan 0.000 0.489 24 Y N 1.757 121.847 120.300 -0.350 0.000 2.359 24 Y HA 0.405 4.954 4.550 -0.000 0.000 0.330 24 Y C -0.086 175.465 175.900 -0.581 0.000 1.143 24 Y CA 0.508 58.417 58.100 -0.319 0.000 1.318 24 Y CB 0.346 38.706 38.460 -0.167 0.000 1.234 24 Y HN 0.735 nan 8.280 nan 0.000 0.522 25 H N 5.723 124.298 119.070 -0.825 0.000 2.667 25 H HA 0.354 4.910 4.556 -0.000 0.000 0.353 25 H C -2.419 172.218 175.328 -1.151 0.000 1.072 25 H CA -2.229 53.353 56.048 -0.777 0.000 1.214 25 H CB 1.197 30.739 29.762 -0.367 0.000 1.600 25 H HN 0.537 nan 8.280 nan 0.000 0.527 26 P HA 0.005 nan 4.420 nan 0.000 0.265 26 P C -2.364 174.734 177.300 -0.338 0.000 1.187 26 P CA -0.911 61.936 63.100 -0.421 0.000 0.766 26 P CB -0.068 31.558 31.700 -0.124 0.000 0.820 27 P HA 0.035 nan 4.420 nan 0.000 0.267 27 P C -0.763 176.363 177.300 -0.289 0.000 1.200 27 P CA 0.076 62.880 63.100 -0.493 0.000 0.772 27 P CB 0.207 31.202 31.700 -1.175 0.000 0.855 28 V N 0.842 120.652 119.914 -0.175 0.000 2.581 28 V HA 0.470 4.590 4.120 -0.000 0.000 0.303 28 V C -0.422 175.681 176.094 0.014 0.000 1.041 28 V CA -1.086 61.172 62.300 -0.070 0.000 0.907 28 V CB 1.586 33.374 31.823 -0.058 0.000 0.994 28 V HN 0.165 nan 8.190 nan 0.000 0.442 29 L N 3.604 124.853 121.223 0.043 0.000 2.326 29 L HA 0.566 4.906 4.340 -0.000 0.000 0.278 29 L C 1.109 178.014 176.870 0.059 0.000 1.092 29 L CA 0.736 55.629 54.840 0.088 0.000 0.810 29 L CB 1.116 43.232 42.059 0.096 0.000 1.153 29 L HN 0.998 nan 8.230 nan 0.000 0.439 30 T N 0.197 114.788 114.554 0.063 0.000 3.156 30 T HA 0.004 4.354 4.350 -0.000 0.000 0.236 30 T C 0.642 175.370 174.700 0.047 0.000 0.978 30 T CA 0.648 62.774 62.100 0.043 0.000 1.240 30 T CB 0.224 69.115 68.868 0.038 0.000 0.951 30 T HN 0.735 nan 8.240 nan 0.000 0.420 31 D N 1.591 122.024 120.400 0.055 0.000 2.358 31 D HA 0.139 4.779 4.640 -0.000 0.000 0.224 31 D C 0.215 176.576 176.300 0.102 0.000 1.123 31 D CA -0.294 53.743 54.000 0.061 0.000 0.833 31 D CB 0.069 40.897 40.800 0.046 0.000 0.946 31 D HN 0.280 nan 8.370 nan 0.000 0.505 32 R N -0.601 119.972 120.500 0.121 0.000 2.734 32 R HA 0.611 4.951 4.340 -0.000 0.000 0.271 32 R C -2.850 173.541 176.300 0.151 0.000 1.021 32 R CA -1.500 54.717 56.100 0.195 0.000 0.893 32 R CB -0.582 29.906 30.300 0.314 0.000 1.244 32 R HN -0.175 nan 8.270 nan 0.000 0.464 33 P HA 0.242 nan 4.420 nan 0.000 0.277 33 P C -0.361 177.035 177.300 0.160 0.000 1.240 33 P CA -0.697 62.467 63.100 0.106 0.000 0.798 33 P CB 1.440 33.159 31.700 0.031 0.000 0.979 34 R N 0.840 121.406 120.500 0.110 0.000 2.096 34 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 34 R C 0.043 176.427 176.300 0.139 0.000 1.127 34 R CA 1.277 57.445 56.100 0.114 0.000 0.968 34 R CB -0.046 30.298 30.300 0.075 0.000 0.861 34 R HN 0.475 nan 8.270 nan 0.000 0.440 35 D N 0.088 120.560 120.400 0.119 0.000 2.412 35 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 35 D C -1.196 175.193 176.300 0.148 0.000 1.093 35 D CA -0.169 53.905 54.000 0.123 0.000 0.850 35 D CB 0.537 41.375 40.800 0.063 0.000 1.046 35 D HN 0.244 nan 8.370 nan 0.000 0.507 36 W N 5.399 126.723 121.300 0.041 0.000 2.338 36 W HA 0.239 4.899 4.660 -0.000 0.000 0.307 36 W C -2.226 174.330 176.519 0.063 0.000 1.167 36 W CA -1.813 55.557 57.345 0.042 0.000 1.208 36 W CB 1.229 30.709 29.460 0.033 0.000 1.228 36 W HN 0.197 nan 8.180 nan 0.000 0.499 37 P HA 0.004 nan 4.420 nan 0.000 0.271 37 P C 0.399 177.807 177.300 0.180 0.000 1.216 37 P CA -0.213 62.866 63.100 -0.035 0.000 0.776 37 P CB 1.606 33.202 31.700 -0.175 0.000 0.881 38 L N 2.343 123.677 121.223 0.186 0.000 2.341 38 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 38 L C 1.860 178.868 176.870 0.230 0.000 1.115 38 L CA 1.578 56.571 54.840 0.254 0.000 0.820 38 L CB -1.113 41.034 42.059 0.147 0.000 0.944 38 L HN 0.467 nan 8.230 nan 0.000 0.452 39 D N -1.191 119.297 120.400 0.147 0.000 2.378 39 D HA -0.159 4.480 4.640 -0.000 0.000 0.227 39 D C 0.954 177.356 176.300 0.171 0.000 1.012 39 D CA 0.466 54.543 54.000 0.128 0.000 0.905 39 D CB 0.033 40.872 40.800 0.066 0.000 0.895 39 D HN 0.187 nan 8.370 nan 0.000 0.532 40 R N -0.589 120.054 120.500 0.239 0.000 2.662 40 R HA 0.094 4.434 4.340 -0.000 0.000 0.396 40 R C 0.799 177.411 176.300 0.519 0.000 1.096 40 R CA -0.574 55.710 56.100 0.306 0.000 1.081 40 R CB -1.138 29.280 30.300 0.198 0.000 1.382 40 R HN 0.203 nan 8.270 nan 0.000 0.580 41 W N 2.054 123.514 121.300 0.266 0.000 2.304 41 W HA -0.292 4.368 4.660 -0.000 0.000 0.315 41 W C 1.734 178.299 176.519 0.078 0.000 1.233 41 W CA 2.662 60.127 57.345 0.200 0.000 1.261 41 W CB -0.036 29.489 29.460 0.110 0.000 1.150 41 W HN 0.220 nan 8.180 nan 0.000 0.494 42 A N -0.132 122.782 122.820 0.158 0.000 2.125 42 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 42 A C 1.590 179.057 177.584 -0.195 0.000 1.156 42 A CA 1.698 53.653 52.037 -0.137 0.000 0.671 42 A CB -0.641 18.448 19.000 0.149 0.000 0.794 42 A HN 0.543 nan 8.150 nan 0.000 0.459 43 E N -0.178 119.999 120.200 -0.038 0.000 2.444 43 E HA 0.368 4.718 4.350 -0.000 0.000 0.191 43 E C 0.401 176.914 176.600 -0.146 0.000 1.041 43 E CA -0.031 56.368 56.400 -0.000 0.000 0.883 43 E CB 0.284 30.088 29.700 0.174 0.000 1.024 43 E HN 0.567 nan 8.360 nan 0.000 0.470 44 A N 2.967 125.434 122.820 -0.589 0.000 2.388 44 A HA 0.285 4.605 4.320 -0.000 0.000 0.257 44 A C -2.058 175.045 177.584 -0.801 0.000 1.095 44 A CA -1.292 49.942 52.037 -1.337 0.000 0.791 44 A CB -0.088 17.898 19.000 -1.690 0.000 1.029 44 A HN -0.036 nan 8.150 nan 0.000 0.489 45 P HA 0.151 nan 4.420 nan 0.000 0.269 45 P C 0.035 177.117 177.300 -0.364 0.000 1.209 45 P CA -0.151 62.715 63.100 -0.391 0.000 0.776 45 P CB 0.608 32.146 31.700 -0.270 0.000 0.876 46 R N 0.736 121.078 120.500 -0.263 0.000 2.308 46 R HA 0.079 4.419 4.340 -0.000 0.000 0.202 46 R C 0.727 176.923 176.300 -0.175 0.000 0.898 46 R CA 0.290 56.254 56.100 -0.226 0.000 1.046 46 R CB -0.151 30.033 30.300 -0.194 0.000 1.026 46 R HN 0.662 nan 8.270 nan 0.000 0.512 47 D N 0.332 120.635 120.400 -0.163 0.000 2.377 47 D HA -0.059 4.581 4.640 -0.000 0.000 0.245 47 D C 1.283 177.473 176.300 -0.183 0.000 1.196 47 D CA -0.497 53.413 54.000 -0.150 0.000 0.962 47 D CB 1.346 42.070 40.800 -0.127 0.000 1.127 47 D HN -0.219 nan 8.370 nan 0.000 0.471 48 L N 0.715 121.799 121.223 -0.232 0.000 2.079 48 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 48 L C 2.001 178.621 176.870 -0.417 0.000 1.081 48 L CA 2.655 57.270 54.840 -0.373 0.000 0.752 48 L CB -1.049 40.692 42.059 -0.530 0.000 0.896 48 L HN 0.965 nan 8.230 nan 0.000 0.433 49 G N -3.060 105.568 108.800 -0.287 0.000 2.213 49 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.236 49 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.236 49 G C 0.168 175.075 174.900 0.012 0.000 0.991 49 G CA 0.270 45.309 45.100 -0.101 0.000 0.629 49 G HN 0.623 nan 8.290 nan 0.000 0.517 50 Y N -0.613 119.675 120.300 -0.019 0.000 2.689 50 Y HA 0.795 5.345 4.550 -0.000 0.000 0.333 50 Y C 0.146 176.037 175.900 -0.015 0.000 1.190 50 Y CA -1.100 56.990 58.100 -0.017 0.000 1.063 50 Y CB 0.545 38.992 38.460 -0.022 0.000 1.294 50 Y HN 0.727 nan 8.280 nan 0.000 0.466 51 S N 0.709 116.527 115.700 0.196 0.000 2.549 51 S HA 0.104 4.574 4.470 -0.000 0.000 0.283 51 S C 0.181 174.871 174.600 0.149 0.000 1.320 51 S CA 0.008 58.281 58.200 0.122 0.000 1.058 51 S CB 0.171 63.453 63.200 0.136 0.000 0.882 51 S HN 0.809 nan 8.310 nan 0.000 0.498 52 D N 4.054 124.491 120.400 0.062 0.000 2.460 52 D HA -0.006 4.634 4.640 -0.000 0.000 0.229 52 D C 0.879 177.227 176.300 0.079 0.000 1.170 52 D CA -0.434 53.583 54.000 0.029 0.000 0.827 52 D CB -0.733 40.055 40.800 -0.020 0.000 0.973 52 D HN 0.622 nan 8.370 nan 0.000 0.496 53 F N 1.378 121.331 119.950 0.005 0.000 2.026 53 F HA -0.156 4.370 4.527 -0.000 0.000 0.296 53 F C 0.863 176.673 175.800 0.016 0.000 1.133 53 F CA 1.462 59.469 58.000 0.013 0.000 1.188 53 F CB 0.214 39.224 39.000 0.016 0.000 0.968 53 F HN 0.092 nan 8.300 nan 0.000 0.476 54 S N 0.677 115.994 115.700 -0.638 0.000 2.488 54 S HA 0.334 4.804 4.470 -0.000 0.000 0.151 54 S C -2.232 172.158 174.600 -0.350 0.000 1.401 54 S CA -0.861 56.967 58.200 -0.621 0.000 1.221 54 S CB 0.667 63.264 63.200 -1.004 0.000 1.407 54 S HN 0.229 nan 8.310 nan 0.000 0.406 55 P HA 0.258 nan 4.420 nan 0.000 0.261 55 P C -0.569 176.530 177.300 -0.336 0.000 1.352 55 P CA -0.157 62.749 63.100 -0.324 0.000 0.891 55 P CB -0.426 31.123 31.700 -0.250 0.000 1.383 56 Y N 1.179 121.490 120.300 0.018 0.000 2.352 56 Y HA 0.427 4.977 4.550 -0.000 0.000 0.326 56 Y C 1.269 177.122 175.900 -0.078 0.000 1.166 56 Y CA -0.681 57.401 58.100 -0.029 0.000 1.182 56 Y CB 1.301 39.710 38.460 -0.086 0.000 1.216 56 Y HN -0.027 nan 8.280 nan 0.000 0.474 57 Q N 1.451 121.245 119.800 -0.011 0.000 2.544 57 Q HA 0.447 4.787 4.340 -0.000 0.000 0.291 57 Q C -1.897 174.090 176.000 -0.022 0.000 1.068 57 Q CA -1.085 54.577 55.803 -0.236 0.000 0.785 57 Q CB 2.928 31.100 28.738 -0.943 0.000 1.481 57 Q HN 0.821 nan 8.270 nan 0.000 0.430 58 W N 2.277 123.435 121.300 -0.236 0.000 2.802 58 W HA 0.373 5.033 4.660 -0.000 0.000 0.331 58 W C -0.803 175.646 176.519 -0.117 0.000 1.021 58 W CA -0.651 56.618 57.345 -0.127 0.000 1.259 58 W CB 1.181 30.614 29.460 -0.046 0.000 1.323 58 W HN 0.941 nan 8.180 nan 0.000 0.432 59 R N 3.633 123.738 120.500 -0.658 0.000 3.322 59 R HA -0.221 4.119 4.340 -0.000 0.000 0.253 59 R C 0.908 177.042 176.300 -0.277 0.000 0.987 59 R CA 1.375 57.165 56.100 -0.516 0.000 0.666 59 R CB -1.904 28.038 30.300 -0.598 0.000 1.072 59 R HN 1.116 nan 8.270 nan 0.000 0.447 60 G N -0.860 107.767 108.800 -0.288 0.000 2.179 60 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 60 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 60 G C 0.136 174.969 174.900 -0.111 0.000 0.977 60 G CA 0.405 45.398 45.100 -0.178 0.000 0.641 60 G HN 0.308 nan 8.290 nan 0.000 0.533 61 L N 0.348 121.495 121.223 -0.125 0.000 2.317 61 L HA 0.590 4.930 4.340 -0.000 0.000 0.281 61 L C 1.097 177.944 176.870 -0.038 0.000 1.024 61 L CA -1.226 53.598 54.840 -0.026 0.000 0.810 61 L CB 1.321 43.407 42.059 0.044 0.000 1.240 61 L HN 0.041 nan 8.230 nan 0.000 0.427 62 R N 2.482 123.009 120.500 0.045 0.000 2.623 62 R HA 0.257 4.597 4.340 -0.000 0.000 0.271 62 R C -0.559 175.775 176.300 0.057 0.000 1.043 62 R CA 0.068 56.220 56.100 0.087 0.000 1.083 62 R CB 0.444 30.838 30.300 0.156 0.000 0.974 62 R HN 0.406 nan 8.270 nan 0.000 0.436 63 M N 4.359 123.981 119.600 0.037 0.000 2.085 63 M HA 0.170 4.650 4.480 -0.000 0.000 0.309 63 M C 0.284 176.579 176.300 -0.009 0.000 0.947 63 M CA -0.263 55.022 55.300 -0.025 0.000 0.918 63 M CB 1.703 34.248 32.600 -0.092 0.000 1.504 63 M HN 0.594 nan 8.290 nan 0.000 0.420 64 L N 1.653 122.862 121.223 -0.023 0.000 2.558 64 L HA 0.112 4.452 4.340 -0.000 0.000 0.225 64 L C 0.607 177.440 176.870 -0.062 0.000 1.128 64 L CA 0.403 55.226 54.840 -0.029 0.000 0.868 64 L CB -0.187 41.872 42.059 -0.000 0.000 1.006 64 L HN 0.470 nan 8.230 nan 0.000 0.454 65 K N 1.980 122.290 120.400 -0.151 0.000 2.248 65 K HA 0.175 4.494 4.320 -0.000 0.000 0.281 65 K C -0.602 175.808 176.600 -0.318 0.000 1.054 65 K CA -0.565 55.593 56.287 -0.216 0.000 0.903 65 K CB 1.057 33.371 32.500 -0.310 0.000 1.077 65 K HN -0.015 nan 8.250 nan 0.000 0.474 66 D N 2.946 123.180 120.400 -0.277 0.000 2.354 66 D HA 0.102 4.742 4.640 -0.000 0.000 0.247 66 D C -1.928 174.049 176.300 -0.539 0.000 1.138 66 D CA -2.200 51.504 54.000 -0.493 0.000 0.958 66 D CB 0.484 41.138 40.800 -0.243 0.000 1.144 66 D HN 0.058 nan 8.370 nan 0.000 0.458 67 P HA -0.166 nan 4.420 nan 0.000 0.216 67 P C 0.432 177.574 177.300 -0.263 0.000 1.154 67 P CA 1.915 64.748 63.100 -0.444 0.000 0.865 67 P CB -0.038 31.429 31.700 -0.388 0.000 0.789 68 D N -2.372 117.906 120.400 -0.204 0.000 2.183 68 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 68 D C 1.539 177.762 176.300 -0.128 0.000 0.969 68 D CA 1.128 55.051 54.000 -0.128 0.000 0.842 68 D CB -1.452 39.299 40.800 -0.082 0.000 0.957 68 D HN 0.059 nan 8.370 nan 0.000 0.484 69 T N 0.480 114.940 114.554 -0.157 0.000 2.746 69 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 69 T C 1.888 176.513 174.700 -0.126 0.000 1.039 69 T CA 1.343 63.352 62.100 -0.152 0.000 1.142 69 T CB -0.319 68.477 68.868 -0.120 0.000 0.866 69 T HN 0.245 nan 8.240 nan 0.000 0.444 70 Q N 0.437 120.105 119.800 -0.221 0.000 2.135 70 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 70 Q C 2.691 178.753 176.000 0.104 0.000 0.981 70 Q CA 1.468 57.126 55.803 -0.242 0.000 0.856 70 Q CB -0.305 28.126 28.738 -0.511 0.000 0.902 70 Q HN 0.571 nan 8.270 nan 0.000 0.425 71 A N 0.173 122.995 122.820 0.003 0.000 1.898 71 A HA -0.125 4.194 4.320 -0.000 0.000 0.216 71 A C 2.321 179.943 177.584 0.063 0.000 1.181 71 A CA 1.218 53.279 52.037 0.038 0.000 0.620 71 A CB -0.678 18.305 19.000 -0.028 0.000 0.819 71 A HN 0.211 nan 8.150 nan 0.000 0.442 72 V N -1.427 118.466 119.914 -0.036 0.000 2.332 72 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 72 V C 2.343 178.284 176.094 -0.255 0.000 1.055 72 V CA 2.138 64.336 62.300 -0.170 0.000 1.038 72 V CB -1.038 30.614 31.823 -0.284 0.000 0.651 72 V HN 0.700 nan 8.190 nan 0.000 0.450 73 Y N -1.108 119.188 120.300 -0.007 0.000 2.314 73 Y HA -0.174 4.375 4.550 -0.000 0.000 0.293 73 Y C 2.714 178.651 175.900 0.062 0.000 1.129 73 Y CA 1.553 59.689 58.100 0.060 0.000 1.201 73 Y CB -0.217 38.444 38.460 0.336 0.000 0.999 73 Y HN 0.335 nan 8.280 nan 0.000 0.541 74 H N 0.719 119.910 119.070 0.201 0.000 2.321 74 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 74 H C 1.124 176.494 175.328 0.070 0.000 1.087 74 H CA 2.110 58.208 56.048 0.083 0.000 1.319 74 H CB -0.030 29.768 29.762 0.061 0.000 1.379 74 H HN 0.332 nan 8.280 nan 0.000 0.501 75 D N 0.454 120.956 120.400 0.171 0.000 2.097 75 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 75 D C 2.509 178.849 176.300 0.066 0.000 0.984 75 D CA 0.879 54.984 54.000 0.175 0.000 0.826 75 D CB -0.444 40.485 40.800 0.215 0.000 0.973 75 D HN 0.386 nan 8.370 nan 0.000 0.460 76 M N -0.112 119.348 119.600 -0.233 0.000 2.080 76 M HA -0.184 4.295 4.480 -0.000 0.000 0.260 76 M C 1.566 177.820 176.300 -0.078 0.000 1.068 76 M CA 1.197 56.319 55.300 -0.296 0.000 1.109 76 M CB 0.049 32.321 32.600 -0.546 0.000 1.342 76 M HN -0.024 nan 8.290 nan 0.000 0.405 77 L N -0.788 120.411 121.223 -0.041 0.000 2.201 77 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 77 L C 2.099 178.969 176.870 0.000 0.000 1.105 77 L CA 1.591 56.407 54.840 -0.039 0.000 0.775 77 L CB -1.037 40.979 42.059 -0.072 0.000 0.913 77 L HN 0.584 nan 8.230 nan 0.000 0.440 78 W N 0.110 121.304 121.300 -0.178 0.000 2.476 78 W HA -0.091 4.569 4.660 -0.000 0.000 0.281 78 W C 2.122 178.623 176.519 -0.030 0.000 1.230 78 W CA 1.047 58.313 57.345 -0.131 0.000 1.287 78 W CB 0.347 29.715 29.460 -0.154 0.000 1.108 78 W HN 0.295 nan 8.180 nan 0.000 0.567 79 E N 0.434 120.685 120.200 0.085 0.000 2.033 79 E HA -0.178 4.172 4.350 -0.000 0.000 0.189 79 E C 2.394 178.996 176.600 0.004 0.000 0.979 79 E CA 0.757 57.191 56.400 0.057 0.000 0.802 79 E CB -0.425 29.398 29.700 0.206 0.000 0.763 79 E HN 0.160 nan 8.360 nan 0.000 0.449 80 L N 0.509 121.755 121.223 0.038 0.000 2.131 80 L HA 0.037 4.377 4.340 -0.000 0.000 0.206 80 L C 0.299 177.163 176.870 -0.008 0.000 1.087 80 L CA 0.793 55.669 54.840 0.059 0.000 0.767 80 L CB -0.001 42.122 42.059 0.106 0.000 0.917 80 L HN 0.192 nan 8.230 nan 0.000 0.441 81 R N 0.103 120.566 120.500 -0.062 0.000 3.146 81 R HA -0.114 4.226 4.340 -0.000 0.000 0.250 81 R C -2.285 173.986 176.300 -0.049 0.000 0.912 81 R CA -0.014 56.033 56.100 -0.088 0.000 0.633 81 R CB -1.694 28.528 30.300 -0.130 0.000 1.180 81 R HN 0.345 nan 8.270 nan 0.000 0.464 82 P HA 0.019 nan 4.420 nan 0.000 0.275 82 P C -0.057 177.210 177.300 -0.055 0.000 1.227 82 P CA -0.015 63.062 63.100 -0.038 0.000 0.781 82 P CB 0.694 32.356 31.700 -0.064 0.000 0.906 83 R N 0.632 121.106 120.500 -0.044 0.000 2.280 83 R HA 0.171 4.511 4.340 -0.000 0.000 0.195 83 R C 0.194 176.453 176.300 -0.068 0.000 0.935 83 R CA 0.536 56.609 56.100 -0.046 0.000 1.033 83 R CB 0.250 30.539 30.300 -0.018 0.000 0.964 83 R HN 0.492 nan 8.270 nan 0.000 0.489 84 T N 0.783 115.280 114.554 -0.095 0.000 2.909 84 T HA 0.542 4.892 4.350 -0.000 0.000 0.299 84 T C -0.615 173.994 174.700 -0.151 0.000 1.073 84 T CA -0.495 61.539 62.100 -0.110 0.000 0.999 84 T CB 2.416 71.219 68.868 -0.108 0.000 1.098 84 T HN -0.068 nan 8.240 nan 0.000 0.477 85 I N 2.021 122.470 120.570 -0.201 0.000 2.533 85 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 85 I C -0.977 174.965 176.117 -0.292 0.000 1.056 85 I CA -1.085 60.017 61.300 -0.330 0.000 1.057 85 I CB 2.201 39.848 38.000 -0.588 0.000 1.240 85 I HN 0.278 nan 8.210 nan 0.000 0.423 86 V N 5.288 125.017 119.914 -0.308 0.000 2.448 86 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 86 V C -0.299 175.515 176.094 -0.467 0.000 1.025 86 V CA -0.636 61.470 62.300 -0.323 0.000 0.859 86 V CB 2.001 33.647 31.823 -0.294 0.000 0.988 86 V HN 0.589 nan 8.190 nan 0.000 0.431 87 E N 4.118 124.115 120.200 -0.339 0.000 2.102 87 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 87 E C -0.884 175.566 176.600 -0.250 0.000 0.894 87 E CA -0.453 55.779 56.400 -0.280 0.000 0.746 87 E CB 2.122 31.748 29.700 -0.123 0.000 1.129 87 E HN 0.557 nan 8.360 nan 0.000 0.416 88 L N 2.872 123.902 121.223 -0.322 0.000 2.433 88 L HA 0.293 4.633 4.340 -0.000 0.000 0.284 88 L C 0.270 177.089 176.870 -0.085 0.000 1.120 88 L CA 0.316 55.072 54.840 -0.141 0.000 0.879 88 L CB 0.098 42.127 42.059 -0.050 0.000 1.232 88 L HN 0.731 nan 8.230 nan 0.000 0.454 89 G N 3.144 111.922 108.800 -0.037 0.000 3.373 89 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.685 89 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.685 89 G C -0.297 174.620 174.900 0.028 0.000 1.166 89 G CA -0.451 44.647 45.100 -0.002 0.000 1.063 89 G HN 0.390 nan 8.290 nan 0.000 0.481 90 V N 3.432 123.385 119.914 0.066 0.000 2.806 90 V HA 0.242 4.362 4.120 -0.000 0.000 0.239 90 V C 1.592 177.785 176.094 0.164 0.000 1.113 90 V CA 2.108 64.455 62.300 0.079 0.000 1.137 90 V CB -0.955 30.892 31.823 0.040 0.000 0.865 90 V HN 1.664 nan 8.190 nan 0.000 0.482 91 Y N 2.403 122.720 120.300 0.027 0.000 2.819 91 Y HA -0.502 4.048 4.550 -0.000 0.000 0.471 91 Y C 1.801 177.726 175.900 0.042 0.000 1.144 91 Y CA 2.345 60.471 58.100 0.044 0.000 2.720 91 Y CB -1.578 36.917 38.460 0.058 0.000 1.169 91 Y HN 0.497 nan 8.280 nan 0.000 0.619 92 N N 1.949 120.441 118.700 -0.347 0.000 2.373 92 N HA 0.199 4.939 4.740 -0.000 0.000 0.181 92 N C 1.549 177.001 175.510 -0.096 0.000 1.082 92 N CA 1.566 54.416 53.050 -0.334 0.000 0.885 92 N CB 0.496 38.769 38.487 -0.357 0.000 0.977 92 N HN 1.545 nan 8.380 nan 0.000 0.462 93 G N -0.564 108.231 108.800 -0.009 0.000 2.176 93 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.253 93 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.253 93 G C 1.013 175.946 174.900 0.055 0.000 0.979 93 G CA 0.458 45.572 45.100 0.024 0.000 0.641 93 G HN 0.643 nan 8.290 nan 0.000 0.530 94 G N 1.099 109.934 108.800 0.058 0.000 2.440 94 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.218 94 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.218 94 G C 2.155 177.099 174.900 0.074 0.000 1.154 94 G CA 2.393 47.545 45.100 0.085 0.000 0.767 94 G HN 1.614 nan 8.290 nan 0.000 0.552 95 S N 0.407 116.126 115.700 0.032 0.000 2.387 95 S HA -0.000 4.470 4.470 -0.000 0.000 0.226 95 S C 2.240 176.920 174.600 0.134 0.000 1.026 95 S CA 0.990 59.183 58.200 -0.013 0.000 0.972 95 S CB -0.311 62.879 63.200 -0.016 0.000 0.814 95 S HN 0.068 nan 8.310 nan 0.000 0.477 96 L N 2.560 123.879 121.223 0.161 0.000 1.990 96 L HA -0.019 4.321 4.340 -0.000 0.000 0.213 96 L C 3.062 180.014 176.870 0.137 0.000 1.072 96 L CA 1.712 56.652 54.840 0.165 0.000 0.755 96 L CB -1.734 40.373 42.059 0.080 0.000 0.889 96 L HN 0.465 nan 8.230 nan 0.000 0.432 97 A N -1.988 120.907 122.820 0.125 0.000 1.933 97 A HA -0.264 4.055 4.320 -0.000 0.000 0.218 97 A C 2.186 179.847 177.584 0.130 0.000 1.175 97 A CA 1.463 53.593 52.037 0.155 0.000 0.628 97 A CB -1.167 17.967 19.000 0.224 0.000 0.814 97 A HN 0.599 nan 8.150 nan 0.000 0.444 98 W N -0.290 120.846 121.300 -0.273 0.000 2.355 98 W HA -0.155 4.505 4.660 -0.000 0.000 0.309 98 W C 1.819 178.035 176.519 -0.506 0.000 1.206 98 W CA 1.862 58.731 57.345 -0.794 0.000 1.284 98 W CB -0.570 28.244 29.460 -1.077 0.000 1.145 98 W HN 0.298 nan 8.180 nan 0.000 0.502 99 F N 0.477 120.250 119.950 -0.293 0.000 2.095 99 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 99 F C 2.878 178.458 175.800 -0.366 0.000 1.104 99 F CA 1.832 59.565 58.000 -0.444 0.000 1.232 99 F CB -0.670 38.185 39.000 -0.241 0.000 0.987 99 F HN -0.227 nan 8.300 nan 0.000 0.475 100 R N 0.996 121.491 120.500 -0.008 0.000 2.083 100 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 100 R C 1.619 177.878 176.300 -0.068 0.000 1.137 100 R CA 2.169 58.251 56.100 -0.031 0.000 0.951 100 R CB -0.863 29.445 30.300 0.013 0.000 0.851 100 R HN 0.208 nan 8.270 nan 0.000 0.434 101 D N 0.599 120.955 120.400 -0.073 0.000 2.144 101 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 101 D C 1.909 178.132 176.300 -0.128 0.000 0.984 101 D CA 0.767 54.761 54.000 -0.010 0.000 0.834 101 D CB -0.168 40.765 40.800 0.222 0.000 0.955 101 D HN 0.139 nan 8.370 nan 0.000 0.465 102 L N 0.694 121.685 121.223 -0.386 0.000 2.044 102 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 102 L C 2.548 179.281 176.870 -0.228 0.000 1.075 102 L CA 1.668 56.246 54.840 -0.437 0.000 0.747 102 L CB -0.946 40.560 42.059 -0.921 0.000 0.903 102 L HN 0.130 nan 8.230 nan 0.000 0.435 103 T N -2.841 111.595 114.554 -0.198 0.000 2.746 103 T HA -0.283 4.066 4.350 -0.000 0.000 0.267 103 T C 1.981 176.648 174.700 -0.054 0.000 1.039 103 T CA 1.542 63.578 62.100 -0.106 0.000 1.142 103 T CB -0.485 68.326 68.868 -0.094 0.000 0.866 103 T HN 0.272 nan 8.240 nan 0.000 0.444 104 K N 0.447 120.819 120.400 -0.047 0.000 2.032 104 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 104 K C 2.272 178.877 176.600 0.007 0.000 1.048 104 K CA 1.326 57.605 56.287 -0.014 0.000 0.927 104 K CB -0.288 32.209 32.500 -0.004 0.000 0.712 104 K HN 0.257 nan 8.250 nan 0.000 0.441 105 I N 1.375 121.950 120.570 0.008 0.000 2.454 105 I HA -0.209 3.960 4.170 -0.000 0.000 0.254 105 I C 2.045 178.204 176.117 0.070 0.000 1.156 105 I CA 1.293 62.615 61.300 0.037 0.000 1.433 105 I CB -0.456 37.569 38.000 0.041 0.000 1.082 105 I HN 0.356 nan 8.210 nan 0.000 0.432 106 M N -0.699 118.947 119.600 0.077 0.000 2.562 106 M HA 0.064 4.544 4.480 -0.000 0.000 0.257 106 M C 1.367 177.743 176.300 0.126 0.000 1.099 106 M CA 0.879 56.292 55.300 0.189 0.000 1.099 106 M CB -0.004 32.717 32.600 0.201 0.000 1.427 106 M HN 0.383 nan 8.290 nan 0.000 0.489 107 G N 1.766 110.599 108.800 0.055 0.000 2.132 107 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.234 107 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.234 107 G C -0.037 174.856 174.900 -0.011 0.000 0.989 107 G CA -0.411 44.703 45.100 0.023 0.000 0.676 107 G HN 0.460 nan 8.290 nan 0.000 0.522 108 I N 0.855 121.413 120.570 -0.020 0.000 2.354 108 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 108 I C -0.172 175.924 176.117 -0.035 0.000 0.989 108 I CA -0.831 60.445 61.300 -0.041 0.000 1.188 108 I CB 1.575 39.540 38.000 -0.057 0.000 1.342 108 I HN 0.048 nan 8.210 nan 0.000 0.457 109 D N 6.290 126.671 120.400 -0.032 0.000 2.435 109 D HA 0.136 4.776 4.640 -0.000 0.000 0.230 109 D C -1.020 175.261 176.300 -0.033 0.000 1.215 109 D CA 0.082 54.066 54.000 -0.025 0.000 0.947 109 D CB 0.432 41.221 40.800 -0.017 0.000 1.048 109 D HN 0.470 nan 8.370 nan 0.000 0.512 110 C N 4.931 124.207 119.300 -0.040 0.000 2.369 110 C HA 0.431 4.891 4.460 -0.000 0.000 0.322 110 C C -0.601 174.360 174.990 -0.049 0.000 1.258 110 C CA -0.740 58.246 59.018 -0.054 0.000 1.487 110 C CB 1.040 28.735 27.740 -0.075 0.000 2.165 110 C HN 0.509 nan 8.230 nan 0.000 0.483 111 Q N 3.310 123.081 119.800 -0.049 0.000 2.279 111 Q HA 0.440 4.780 4.340 -0.000 0.000 0.256 111 Q C -0.635 175.326 176.000 -0.065 0.000 0.937 111 Q CA 0.050 55.828 55.803 -0.042 0.000 0.933 111 Q CB 1.750 30.473 28.738 -0.024 0.000 1.189 111 Q HN 0.689 nan 8.270 nan 0.000 0.417 112 V N 5.464 125.343 119.914 -0.058 0.000 2.394 112 V HA 0.483 4.603 4.120 -0.000 0.000 0.282 112 V C 0.219 176.277 176.094 -0.060 0.000 1.031 112 V CA -0.507 61.747 62.300 -0.076 0.000 0.881 112 V CB 1.365 33.161 31.823 -0.044 0.000 0.982 112 V HN 0.587 nan 8.190 nan 0.000 0.451 113 I N 3.651 124.178 120.570 -0.071 0.000 2.433 113 I HA 0.692 4.862 4.170 -0.000 0.000 0.292 113 I C 0.535 176.618 176.117 -0.056 0.000 1.001 113 I CA -0.315 60.962 61.300 -0.038 0.000 1.119 113 I CB 2.067 40.084 38.000 0.028 0.000 1.289 113 I HN 0.721 nan 8.210 nan 0.000 0.438 114 G N 6.882 115.655 108.800 -0.045 0.000 2.530 114 G HA2 0.790 4.750 3.960 -0.000 0.000 0.316 114 G HA3 0.790 4.750 3.960 -0.000 0.000 0.316 114 G C -1.012 173.879 174.900 -0.015 0.000 1.298 114 G CA -0.377 44.698 45.100 -0.042 0.000 0.948 114 G HN 0.461 nan 8.290 nan 0.000 0.486 115 I N 1.959 122.517 120.570 -0.020 0.000 2.465 115 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 115 I C -1.063 175.043 176.117 -0.019 0.000 1.014 115 I CA -0.630 60.660 61.300 -0.016 0.000 1.093 115 I CB 2.424 40.387 38.000 -0.061 0.000 1.267 115 I HN 0.322 nan 8.210 nan 0.000 0.431 116 D N 4.155 124.547 120.400 -0.012 0.000 2.654 116 D HA 0.190 4.830 4.640 -0.000 0.000 0.231 116 D C 0.270 176.571 176.300 0.001 0.000 1.239 116 D CA -0.582 53.422 54.000 0.006 0.000 0.790 116 D CB 2.688 43.506 40.800 0.030 0.000 1.480 116 D HN 0.474 nan 8.370 nan 0.000 0.442 117 R N 0.615 121.123 120.500 0.014 0.000 2.105 117 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 117 R C -0.302 176.008 176.300 0.017 0.000 1.135 117 R CA 1.357 57.464 56.100 0.011 0.000 0.967 117 R CB 0.193 30.508 30.300 0.024 0.000 0.861 117 R HN 0.344 nan 8.270 nan 0.000 0.442 118 D N -0.960 119.458 120.400 0.031 0.000 2.602 118 D HA 0.127 4.767 4.640 -0.000 0.000 0.245 118 D C -0.161 176.160 176.300 0.033 0.000 1.325 118 D CA -0.324 53.696 54.000 0.033 0.000 0.952 118 D CB 1.391 42.219 40.800 0.046 0.000 1.317 118 D HN 0.043 nan 8.370 nan 0.000 0.577 119 L N 2.467 123.700 121.223 0.016 0.000 2.640 119 L HA 0.105 4.445 4.340 -0.000 0.000 0.230 119 L C 2.000 178.868 176.870 -0.003 0.000 1.123 119 L CA 0.165 55.007 54.840 0.004 0.000 0.900 119 L CB 0.065 42.121 42.059 -0.006 0.000 1.146 119 L HN 0.393 nan 8.230 nan 0.000 0.484 120 S N -0.226 115.477 115.700 0.006 0.000 2.547 120 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 120 S C 1.821 176.415 174.600 -0.009 0.000 0.980 120 S CA 0.564 58.766 58.200 0.003 0.000 0.941 120 S CB -0.137 63.072 63.200 0.015 0.000 0.763 120 S HN 0.428 nan 8.310 nan 0.000 0.532 121 R N -0.043 120.443 120.500 -0.024 0.000 2.265 121 R HA 0.325 4.665 4.340 -0.000 0.000 0.194 121 R C 0.904 177.118 176.300 -0.144 0.000 0.931 121 R CA 0.152 56.200 56.100 -0.087 0.000 1.032 121 R CB -0.763 29.464 30.300 -0.121 0.000 0.980 121 R HN 0.449 nan 8.270 nan 0.000 0.497 122 C N 2.266 121.509 119.300 -0.095 0.000 2.523 122 C HA -0.017 4.443 4.460 -0.000 0.000 0.406 122 C C 1.051 175.997 174.990 -0.074 0.000 1.449 122 C CA 0.172 59.139 59.018 -0.085 0.000 1.588 122 C CB 0.071 27.784 27.740 -0.045 0.000 2.514 122 C HN 0.491 nan 8.230 nan 0.000 0.606 123 Q N 4.305 124.060 119.800 -0.075 0.000 2.217 123 Q HA 0.285 4.625 4.340 -0.000 0.000 0.217 123 Q C 0.240 176.223 176.000 -0.027 0.000 0.844 123 Q CA 0.171 55.941 55.803 -0.055 0.000 0.957 123 Q CB 0.111 28.809 28.738 -0.068 0.000 1.127 123 Q HN 0.817 nan 8.270 nan 0.000 0.503 124 I N 3.977 124.537 120.570 -0.016 0.000 2.587 124 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 124 I C -1.880 174.235 176.117 -0.004 0.000 1.134 124 I CA -1.427 59.875 61.300 0.002 0.000 1.410 124 I CB 0.068 38.076 38.000 0.013 0.000 1.392 124 I HN -0.195 nan 8.210 nan 0.000 0.545 125 P HA -0.028 nan 4.420 nan 0.000 0.265 125 P C 0.486 177.784 177.300 -0.004 0.000 1.187 125 P CA 0.003 63.099 63.100 -0.006 0.000 0.766 125 P CB 0.819 32.514 31.700 -0.007 0.000 0.820 126 A N 3.067 125.883 122.820 -0.006 0.000 1.892 126 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 126 A C 2.228 179.810 177.584 -0.004 0.000 1.188 126 A CA 2.387 54.420 52.037 -0.007 0.000 0.631 126 A CB -1.784 17.211 19.000 -0.007 0.000 0.822 126 A HN 0.635 nan 8.150 nan 0.000 0.447 127 S N 0.573 116.271 115.700 -0.004 0.000 2.441 127 S HA -0.178 4.292 4.470 -0.000 0.000 0.242 127 S C 0.600 175.200 174.600 0.000 0.000 1.018 127 S CA 1.358 59.556 58.200 -0.003 0.000 0.988 127 S CB -0.482 62.715 63.200 -0.005 0.000 0.778 127 S HN 0.752 nan 8.310 nan 0.000 0.498 128 D N -0.590 119.812 120.400 0.004 0.000 2.739 128 D HA 0.219 4.859 4.640 -0.000 0.000 0.335 128 D C 0.078 176.387 176.300 0.016 0.000 1.216 128 D CA -0.496 53.511 54.000 0.012 0.000 0.808 128 D CB 0.253 41.064 40.800 0.018 0.000 1.121 128 D HN 0.214 nan 8.370 nan 0.000 0.499 129 M N 0.604 120.208 119.600 0.006 0.000 2.453 129 M HA 0.101 4.580 4.480 -0.000 0.000 0.239 129 M C 0.599 176.899 176.300 -0.001 0.000 1.151 129 M CA -0.052 55.249 55.300 0.002 0.000 0.989 129 M CB -0.473 32.122 32.600 -0.009 0.000 1.548 129 M HN 0.319 nan 8.290 nan 0.000 0.479 130 E N 1.853 122.055 120.200 0.004 0.000 2.465 130 E HA -0.113 4.237 4.350 -0.000 0.000 0.260 130 E C -0.015 176.584 176.600 -0.002 0.000 0.980 130 E CA 0.257 56.658 56.400 0.001 0.000 0.927 130 E CB 0.340 30.043 29.700 0.005 0.000 0.934 130 E HN 0.296 nan 8.360 nan 0.000 0.459 131 N N 2.451 121.146 118.700 -0.008 0.000 2.708 131 N HA -0.215 4.524 4.740 -0.000 0.000 0.249 131 N C -1.030 174.468 175.510 -0.019 0.000 1.097 131 N CA 1.183 54.225 53.050 -0.014 0.000 0.710 131 N CB -1.285 37.194 38.487 -0.013 0.000 1.032 131 N HN 0.459 nan 8.380 nan 0.000 0.551 132 I N 0.158 120.715 120.570 -0.022 0.000 2.406 132 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 132 I C 0.024 176.104 176.117 -0.062 0.000 0.999 132 I CA -0.431 60.849 61.300 -0.033 0.000 1.124 132 I CB 2.030 40.019 38.000 -0.018 0.000 1.289 132 I HN -0.190 nan 8.210 nan 0.000 0.441 133 T N 6.744 121.242 114.554 -0.092 0.000 2.786 133 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 133 T C -0.434 174.102 174.700 -0.274 0.000 0.992 133 T CA -0.508 61.484 62.100 -0.179 0.000 0.954 133 T CB 1.226 69.993 68.868 -0.169 0.000 0.934 133 T HN 0.064 nan 8.240 nan 0.000 0.440 134 L N 3.495 124.537 121.223 -0.302 0.000 2.325 134 L HA 0.536 4.876 4.340 -0.000 0.000 0.279 134 L C -0.082 176.533 176.870 -0.424 0.000 1.054 134 L CA -0.475 54.209 54.840 -0.261 0.000 0.804 134 L CB 0.753 42.735 42.059 -0.129 0.000 1.200 134 L HN 0.712 nan 8.230 nan 0.000 0.436 135 H N 0.692 119.737 119.070 -0.041 0.000 2.759 135 H HA 0.429 4.985 4.556 -0.000 0.000 0.354 135 H C -0.989 174.298 175.328 -0.067 0.000 1.074 135 H CA -0.642 55.374 56.048 -0.054 0.000 1.226 135 H CB 2.039 31.756 29.762 -0.074 0.000 1.648 135 H HN 0.507 nan 8.280 nan 0.000 0.529 136 Q N 2.535 122.378 119.800 0.071 0.000 2.290 136 Q HA 0.607 4.947 4.340 -0.000 0.000 0.259 136 Q C -0.681 175.300 176.000 -0.032 0.000 0.941 136 Q CA -0.608 55.201 55.803 0.010 0.000 0.912 136 Q CB 1.114 29.858 28.738 0.010 0.000 1.244 136 Q HN 0.902 nan 8.270 nan 0.000 0.441 137 G N 2.634 111.394 108.800 -0.066 0.000 2.489 137 G HA2 0.219 4.179 3.960 -0.000 0.000 0.291 137 G HA3 0.219 4.179 3.960 -0.000 0.000 0.291 137 G C -1.894 172.941 174.900 -0.107 0.000 1.487 137 G CA -0.833 44.195 45.100 -0.119 0.000 0.795 137 G HN 0.598 nan 8.290 nan 0.000 0.513 138 D N -1.079 119.259 120.400 -0.103 0.000 2.253 138 D HA 0.511 5.151 4.640 -0.000 0.000 0.249 138 D C 1.102 177.384 176.300 -0.030 0.000 1.049 138 D CA -0.316 53.657 54.000 -0.046 0.000 0.929 138 D CB 1.628 42.413 40.800 -0.025 0.000 1.176 138 D HN 0.335 nan 8.370 nan 0.000 0.437 139 C N 0.074 119.409 119.300 0.057 0.000 2.492 139 C HA -0.067 4.393 4.460 -0.000 0.000 0.279 139 C C 2.586 177.673 174.990 0.162 0.000 1.335 139 C CA 0.793 59.913 59.018 0.171 0.000 1.734 139 C CB -0.968 26.888 27.740 0.193 0.000 2.027 139 C HN 0.804 nan 8.230 nan 0.000 0.496 140 S N 0.320 116.081 115.700 0.102 0.000 2.528 140 S HA -0.133 4.337 4.470 -0.000 0.000 0.244 140 S C -0.154 174.481 174.600 0.058 0.000 0.982 140 S CA 1.170 59.419 58.200 0.082 0.000 0.953 140 S CB -0.567 62.670 63.200 0.062 0.000 0.754 140 S HN 0.600 nan 8.310 nan 0.000 0.529 141 D N 0.544 120.967 120.400 0.039 0.000 2.392 141 D HA 0.425 5.065 4.640 -0.000 0.000 0.228 141 D C 0.719 177.027 176.300 0.013 0.000 1.074 141 D CA -0.299 53.696 54.000 -0.008 0.000 0.838 141 D CB 1.198 41.954 40.800 -0.074 0.000 1.067 141 D HN 0.099 nan 8.370 nan 0.000 0.511 142 L N 1.923 123.156 121.223 0.016 0.000 2.362 142 L HA -0.104 4.235 4.340 -0.000 0.000 0.219 142 L C 2.326 179.116 176.870 -0.134 0.000 1.134 142 L CA 0.945 55.785 54.840 0.001 0.000 0.807 142 L CB -0.466 41.584 42.059 -0.016 0.000 0.927 142 L HN 0.521 nan 8.230 nan 0.000 0.447 143 T N -4.886 109.556 114.554 -0.187 0.000 2.788 143 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 143 T C 1.805 176.143 174.700 -0.603 0.000 1.044 143 T CA 1.639 63.531 62.100 -0.348 0.000 1.139 143 T CB -0.713 67.963 68.868 -0.321 0.000 0.867 143 T HN 0.182 nan 8.240 nan 0.000 0.454 144 T N 1.464 115.695 114.554 -0.538 0.000 2.760 144 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 144 T C 1.244 175.459 174.700 -0.808 0.000 1.047 144 T CA 1.618 63.316 62.100 -0.670 0.000 1.139 144 T CB -0.566 67.877 68.868 -0.709 0.000 0.855 144 T HN 0.549 nan 8.240 nan 0.000 0.471 145 F N 0.708 120.335 119.950 -0.537 0.000 2.374 145 F HA 0.225 4.752 4.527 -0.000 0.000 0.291 145 F C 2.356 177.832 175.800 -0.540 0.000 1.084 145 F CA 0.156 57.680 58.000 -0.794 0.000 1.413 145 F CB -0.261 37.733 39.000 -1.678 0.000 1.099 145 F HN 0.105 nan 8.300 nan 0.000 0.534 146 E N -0.343 119.716 120.200 -0.234 0.000 2.160 146 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 146 E C 1.611 178.342 176.600 0.218 0.000 0.991 146 E CA 1.414 57.884 56.400 0.116 0.000 0.810 146 E CB -0.340 29.410 29.700 0.083 0.000 0.742 146 E HN 0.606 nan 8.360 nan 0.000 0.466 147 H N -0.540 118.492 119.070 -0.063 0.000 2.502 147 H HA -0.010 4.545 4.556 -0.000 0.000 0.283 147 H C 0.130 175.414 175.328 -0.072 0.000 1.015 147 H CA -0.764 55.240 56.048 -0.072 0.000 1.298 147 H CB 0.223 29.906 29.762 -0.132 0.000 1.411 147 H HN 0.018 nan 8.280 nan 0.000 0.556 148 L N 2.651 123.907 121.223 0.054 0.000 2.578 148 L HA -0.104 4.235 4.340 -0.000 0.000 0.279 148 L C 0.918 177.856 176.870 0.114 0.000 1.227 148 L CA 0.689 55.547 54.840 0.031 0.000 0.900 148 L CB 0.108 42.254 42.059 0.145 0.000 1.144 148 L HN 0.171 nan 8.230 nan 0.000 0.496 149 R N 2.046 122.597 120.500 0.085 0.000 2.783 149 R HA 0.137 4.477 4.340 -0.000 0.000 0.276 149 R C 0.040 176.418 176.300 0.129 0.000 1.223 149 R CA -0.678 55.481 56.100 0.099 0.000 1.173 149 R CB 0.111 30.461 30.300 0.084 0.000 1.157 149 R HN 0.563 nan 8.270 nan 0.000 0.600 150 E N 0.376 120.644 120.200 0.113 0.000 2.366 150 E HA 0.156 4.506 4.350 -0.000 0.000 0.266 150 E C -0.531 176.136 176.600 0.110 0.000 1.051 150 E CA 0.038 56.512 56.400 0.123 0.000 0.884 150 E CB 0.658 30.422 29.700 0.107 0.000 1.006 150 E HN 0.229 nan 8.360 nan 0.000 0.417 151 M N 2.414 122.082 119.600 0.112 0.000 2.530 151 M HA 0.504 4.984 4.480 -0.000 0.000 0.307 151 M C -0.431 175.879 176.300 0.016 0.000 1.161 151 M CA -1.034 54.293 55.300 0.046 0.000 0.903 151 M CB 2.107 34.715 32.600 0.014 0.000 1.711 151 M HN 0.562 nan 8.290 nan 0.000 0.451 152 A N 1.540 124.355 122.820 -0.009 0.000 2.327 152 A HA 0.512 4.832 4.320 -0.000 0.000 0.255 152 A C -0.641 176.848 177.584 -0.158 0.000 1.099 152 A CA -0.129 51.930 52.037 0.037 0.000 0.801 152 A CB 0.318 19.337 19.000 0.032 0.000 1.062 152 A HN 0.878 nan 8.150 nan 0.000 0.496 153 H N -0.452 118.632 119.070 0.024 0.000 2.747 153 H HA 0.403 4.959 4.556 -0.000 0.000 0.371 153 H C -2.472 172.866 175.328 0.016 0.000 1.161 153 H CA -1.515 54.549 56.048 0.027 0.000 1.167 153 H CB 1.452 31.229 29.762 0.026 0.000 1.732 153 H HN 0.462 nan 8.280 nan 0.000 0.544 154 P HA 0.199 nan 4.420 nan 0.000 0.274 154 P C -0.775 176.542 177.300 0.027 0.000 1.256 154 P CA -0.469 62.711 63.100 0.134 0.000 0.795 154 P CB 1.012 32.783 31.700 0.119 0.000 1.038 155 L N 0.423 121.677 121.223 0.051 0.000 2.409 155 L HA 0.603 4.943 4.340 -0.000 0.000 0.262 155 L C -1.418 175.513 176.870 0.103 0.000 0.992 155 L CA -0.665 54.169 54.840 -0.010 0.000 0.817 155 L CB 1.515 43.505 42.059 -0.116 0.000 1.350 155 L HN 0.207 nan 8.230 nan 0.000 0.411 156 I N 3.555 124.148 120.570 0.039 0.000 2.447 156 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 156 I C -1.309 174.826 176.117 0.031 0.000 1.023 156 I CA -0.329 61.017 61.300 0.077 0.000 1.083 156 I CB 1.901 39.860 38.000 -0.067 0.000 1.245 156 I HN 0.416 nan 8.210 nan 0.000 0.434 157 F N 7.747 127.673 119.950 -0.040 0.000 2.404 157 F HA 0.625 5.152 4.527 -0.000 0.000 0.354 157 F C -0.520 175.097 175.800 -0.305 0.000 1.122 157 F CA -0.432 57.478 58.000 -0.150 0.000 1.080 157 F CB 0.812 39.752 39.000 -0.101 0.000 1.131 157 F HN 0.210 nan 8.300 nan 0.000 0.471 158 I N 5.046 125.342 120.570 -0.457 0.000 2.406 158 I HA 0.202 4.371 4.170 -0.000 0.000 0.290 158 I C -1.132 174.788 176.117 -0.329 0.000 0.999 158 I CA -0.815 60.318 61.300 -0.278 0.000 1.124 158 I CB 1.757 39.654 38.000 -0.171 0.000 1.289 158 I HN 0.460 nan 8.210 nan 0.000 0.441 159 D N 5.452 125.736 120.400 -0.194 0.000 2.359 159 D HA 0.197 4.837 4.640 -0.000 0.000 0.230 159 D C 0.122 176.317 176.300 -0.176 0.000 1.118 159 D CA -0.068 53.858 54.000 -0.123 0.000 0.844 159 D CB 0.691 41.507 40.800 0.026 0.000 1.059 159 D HN 0.325 nan 8.370 nan 0.000 0.493 160 N N 2.725 121.269 118.700 -0.261 0.000 2.234 160 N HA 0.180 4.920 4.740 -0.000 0.000 0.227 160 N C 0.160 175.329 175.510 -0.570 0.000 1.151 160 N CA 0.052 52.902 53.050 -0.333 0.000 0.865 160 N CB 1.347 39.787 38.487 -0.079 0.000 1.066 160 N HN 0.475 nan 8.380 nan 0.000 0.515 161 A N -0.540 121.908 122.820 -0.620 0.000 2.026 161 A HA 0.148 4.468 4.320 -0.000 0.000 0.201 161 A C 0.212 177.740 177.584 -0.093 0.000 1.318 161 A CA 0.462 52.351 52.037 -0.247 0.000 0.857 161 A CB -0.223 18.760 19.000 -0.030 0.000 0.939 161 A HN 0.436 nan 8.150 nan 0.000 0.476 162 H N -1.598 117.602 119.070 0.217 0.000 2.992 162 H HA -0.154 4.401 4.556 -0.000 0.000 0.266 162 H C 0.299 175.859 175.328 0.386 0.000 1.200 162 H CA 0.231 56.480 56.048 0.334 0.000 1.135 162 H CB -2.039 27.856 29.762 0.221 0.000 1.282 162 H HN 0.789 nan 8.280 nan 0.000 0.351 163 A N 0.717 123.739 122.820 0.335 0.000 2.317 163 A HA 0.552 4.872 4.320 -0.000 0.000 0.327 163 A C 0.985 178.715 177.584 0.244 0.000 1.178 163 A CA 0.080 52.283 52.037 0.277 0.000 0.817 163 A CB 0.684 19.803 19.000 0.198 0.000 1.189 163 A HN 0.451 nan 8.150 nan 0.000 0.489 164 N N 1.123 119.949 118.700 0.209 0.000 2.710 164 N HA -0.166 4.573 4.740 -0.000 0.000 0.249 164 N C 0.885 176.495 175.510 0.166 0.000 1.059 164 N CA 1.497 54.646 53.050 0.165 0.000 0.720 164 N CB -1.207 37.364 38.487 0.140 0.000 0.983 164 N HN 0.678 nan 8.380 nan 0.000 0.544 165 T N -1.321 113.352 114.554 0.199 0.000 2.746 165 T HA -0.066 4.283 4.350 -0.000 0.000 0.267 165 T C 1.320 176.012 174.700 -0.013 0.000 1.039 165 T CA 1.569 63.767 62.100 0.163 0.000 1.142 165 T CB -0.288 68.766 68.868 0.310 0.000 0.866 165 T HN 0.413 nan 8.240 nan 0.000 0.444 166 F N 1.647 121.615 119.950 0.029 0.000 2.259 166 F HA 0.024 4.552 4.527 0.000 0.000 0.298 166 F C 2.405 178.204 175.800 -0.002 0.000 1.088 166 F CA 0.435 58.412 58.000 -0.039 0.000 1.358 166 F CB -0.275 38.662 39.000 -0.104 0.000 1.040 166 F HN 0.086 nan 8.300 nan 0.000 0.505 167 N N 0.547 119.336 118.700 0.149 0.000 2.188 167 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 167 N C 1.960 177.515 175.510 0.075 0.000 1.018 167 N CA 1.229 54.339 53.050 0.099 0.000 0.858 167 N CB -0.337 38.194 38.487 0.073 0.000 0.989 167 N HN 0.285 nan 8.380 nan 0.000 0.426 168 I N 0.557 121.133 120.570 0.011 0.000 2.286 168 I HA -0.161 4.008 4.170 -0.000 0.000 0.245 168 I C 2.372 178.424 176.117 -0.109 0.000 1.104 168 I CA 0.643 61.879 61.300 -0.107 0.000 1.397 168 I CB -0.145 37.754 38.000 -0.168 0.000 1.072 168 I HN 0.083 nan 8.210 nan 0.000 0.417 169 M N 0.716 120.155 119.600 -0.268 0.000 2.106 169 M HA -0.297 4.183 4.480 -0.000 0.000 0.259 169 M C 2.438 178.597 176.300 -0.235 0.000 1.068 169 M CA 2.005 56.857 55.300 -0.746 0.000 1.100 169 M CB -0.405 31.550 32.600 -1.076 0.000 1.351 169 M HN 0.177 nan 8.290 nan 0.000 0.404 170 K N -0.437 120.025 120.400 0.103 0.000 2.002 170 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 170 K C 1.819 178.483 176.600 0.107 0.000 1.048 170 K CA 2.087 58.491 56.287 0.194 0.000 0.930 170 K CB -0.694 31.901 32.500 0.157 0.000 0.714 170 K HN 0.442 nan 8.250 nan 0.000 0.438 171 W N 1.150 122.435 121.300 -0.025 0.000 2.342 171 W HA -0.189 4.470 4.660 -0.000 0.000 0.297 171 W C 1.910 178.442 176.519 0.022 0.000 1.213 171 W CA 2.366 59.742 57.345 0.052 0.000 1.251 171 W CB -0.344 29.100 29.460 -0.025 0.000 1.136 171 W HN 0.264 nan 8.180 nan 0.000 0.526 172 A N -0.307 122.456 122.820 -0.095 0.000 1.930 172 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 172 A C 1.978 179.361 177.584 -0.334 0.000 1.175 172 A CA 2.001 53.831 52.037 -0.345 0.000 0.627 172 A CB -1.084 17.778 19.000 -0.230 0.000 0.815 172 A HN 0.198 nan 8.150 nan 0.000 0.443 173 V N 0.497 120.275 119.914 -0.227 0.000 2.548 173 V HA -0.162 3.957 4.120 -0.000 0.000 0.249 173 V C 1.627 177.573 176.094 -0.246 0.000 1.055 173 V CA 2.128 64.326 62.300 -0.169 0.000 1.065 173 V CB -0.542 31.255 31.823 -0.043 0.000 0.681 173 V HN 0.506 nan 8.190 nan 0.000 0.462 174 D N -1.439 118.746 120.400 -0.358 0.000 2.346 174 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 174 D C 1.238 177.042 176.300 -0.828 0.000 1.001 174 D CA 0.772 54.437 54.000 -0.557 0.000 0.871 174 D CB 0.161 40.579 40.800 -0.637 0.000 0.943 174 D HN 0.608 nan 8.370 nan 0.000 0.518 175 H N -1.503 117.255 119.070 -0.520 0.000 3.367 175 H HA 0.268 4.823 4.556 -0.000 0.000 0.257 175 H C 0.856 175.856 175.328 -0.546 0.000 1.201 175 H CA -0.051 55.657 56.048 -0.566 0.000 1.102 175 H CB 1.392 30.666 29.762 -0.814 0.000 1.656 175 H HN -0.077 nan 8.280 nan 0.000 0.662 176 L N -0.704 120.288 121.223 -0.384 0.000 2.463 176 L HA 0.367 4.707 4.340 -0.000 0.000 0.208 176 L C -0.877 176.018 176.870 0.042 0.000 1.082 176 L CA 0.438 55.177 54.840 -0.168 0.000 0.997 176 L CB 0.463 42.375 42.059 -0.246 0.000 1.953 176 L HN -0.027 nan 8.230 nan 0.000 0.499 177 L N 1.625 122.832 121.223 -0.027 0.000 2.305 177 L HA 0.361 4.700 4.340 -0.000 0.000 0.281 177 L C -0.201 176.681 176.870 0.019 0.000 1.085 177 L CA -0.002 54.875 54.840 0.061 0.000 0.813 177 L CB 0.961 43.032 42.059 0.020 0.000 1.157 177 L HN 0.174 nan 8.230 nan 0.000 0.436 178 E N 1.587 121.823 120.200 0.061 0.000 2.249 178 E HA 0.225 4.575 4.350 -0.000 0.000 0.263 178 E C -0.795 175.802 176.600 -0.005 0.000 0.950 178 E CA -0.978 55.398 56.400 -0.040 0.000 0.827 178 E CB 1.720 31.312 29.700 -0.180 0.000 1.220 178 E HN 0.472 nan 8.360 nan 0.000 0.411 179 E N 0.171 120.351 120.200 -0.034 0.000 2.652 179 E HA -0.075 4.274 4.350 -0.000 0.000 0.255 179 E C 0.456 177.051 176.600 -0.007 0.000 0.952 179 E CA 1.190 57.573 56.400 -0.028 0.000 0.947 179 E CB 0.012 29.692 29.700 -0.034 0.000 0.912 179 E HN 0.780 nan 8.360 nan 0.000 0.489 180 G N 4.047 112.829 108.800 -0.030 0.000 2.194 180 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.236 180 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.236 180 G C -0.252 174.643 174.900 -0.009 0.000 0.987 180 G CA 0.133 45.217 45.100 -0.026 0.000 0.635 180 G HN 0.626 nan 8.290 nan 0.000 0.520 181 D N 0.043 120.461 120.400 0.031 0.000 2.304 181 D HA 0.566 5.206 4.640 -0.000 0.000 0.247 181 D C 0.169 176.495 176.300 0.044 0.000 1.089 181 D CA 0.060 54.136 54.000 0.127 0.000 0.910 181 D CB 0.474 41.381 40.800 0.178 0.000 1.199 181 D HN 0.215 nan 8.370 nan 0.000 0.426 182 Y N 0.591 120.982 120.300 0.151 0.000 2.352 182 Y HA 0.426 4.976 4.550 -0.000 0.000 0.326 182 Y C -0.270 175.782 175.900 0.254 0.000 1.166 182 Y CA -0.731 57.480 58.100 0.184 0.000 1.182 182 Y CB 1.031 39.590 38.460 0.164 0.000 1.216 182 Y HN 0.247 nan 8.280 nan 0.000 0.474 183 F N 4.324 124.416 119.950 0.237 0.000 2.553 183 F HA 0.600 5.127 4.527 -0.000 0.000 0.335 183 F C -1.441 174.490 175.800 0.217 0.000 1.148 183 F CA -0.734 57.392 58.000 0.210 0.000 0.963 183 F CB 0.472 39.494 39.000 0.036 0.000 1.217 183 F HN 0.281 nan 8.300 nan 0.000 0.441 184 I N 7.320 127.965 120.570 0.125 0.000 2.406 184 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 184 I C -0.716 175.472 176.117 0.119 0.000 0.999 184 I CA -0.695 60.724 61.300 0.198 0.000 1.124 184 I CB 1.992 40.125 38.000 0.222 0.000 1.289 184 I HN 0.436 nan 8.210 nan 0.000 0.441 185 I N 6.228 126.929 120.570 0.217 0.000 2.330 185 I HA 0.236 4.406 4.170 -0.000 0.000 0.286 185 I C 0.078 176.310 176.117 0.191 0.000 1.025 185 I CA -0.440 60.997 61.300 0.228 0.000 1.197 185 I CB 0.669 38.858 38.000 0.315 0.000 1.358 185 I HN 0.528 nan 8.210 nan 0.000 0.467 186 E N 6.326 126.650 120.200 0.206 0.000 2.338 186 E HA 0.090 4.440 4.350 -0.000 0.000 0.272 186 E C -0.197 176.489 176.600 0.144 0.000 1.029 186 E CA -0.161 56.348 56.400 0.181 0.000 0.872 186 E CB 0.899 30.714 29.700 0.190 0.000 1.015 186 E HN 0.608 nan 8.360 nan 0.000 0.417 187 D N 0.779 121.206 120.400 0.046 0.000 3.164 187 D HA -0.254 4.385 4.640 -0.000 0.000 0.194 187 D C 1.188 177.441 176.300 -0.077 0.000 1.437 187 D CA 1.846 55.840 54.000 -0.009 0.000 2.125 187 D CB -0.695 40.071 40.800 -0.057 0.000 1.321 187 D HN 0.410 nan 8.370 nan 0.000 0.465 188 M N 0.754 120.152 119.600 -0.336 0.000 2.388 188 M HA 0.134 4.614 4.480 -0.000 0.000 0.265 188 M C 2.011 177.944 176.300 -0.611 0.000 1.088 188 M CA 0.757 55.644 55.300 -0.687 0.000 1.134 188 M CB -0.029 31.741 32.600 -1.383 0.000 1.384 188 M HN 0.163 nan 8.290 nan 0.000 0.447 189 I N 1.112 121.513 120.570 -0.282 0.000 2.091 189 I HA -0.259 3.911 4.170 -0.000 0.000 0.239 189 I C -0.549 175.431 176.117 -0.229 0.000 1.061 189 I CA 2.008 63.261 61.300 -0.079 0.000 1.317 189 I CB -2.736 35.346 38.000 0.137 0.000 1.031 189 I HN 0.167 nan 8.210 nan 0.000 0.401 190 P HA -0.171 nan 4.420 nan 0.000 0.216 190 P C 1.698 178.762 177.300 -0.393 0.000 1.150 190 P CA 1.604 64.532 63.100 -0.287 0.000 0.837 190 P CB -0.172 31.303 31.700 -0.375 0.000 0.786 191 Y N -2.321 117.799 120.300 -0.302 0.000 2.163 191 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 191 Y C 2.406 178.162 175.900 -0.239 0.000 1.136 191 Y CA 0.892 58.757 58.100 -0.392 0.000 1.147 191 Y CB -1.133 37.164 38.460 -0.271 0.000 0.987 191 Y HN -0.030 nan 8.280 nan 0.000 0.509 192 W N -1.117 120.180 121.300 -0.005 0.000 2.363 192 W HA -0.254 4.406 4.660 -0.000 0.000 0.296 192 W C 2.402 178.810 176.519 -0.185 0.000 1.212 192 W CA 0.968 58.306 57.345 -0.010 0.000 1.260 192 W CB -1.515 27.957 29.460 0.019 0.000 1.131 192 W HN 0.187 nan 8.180 nan 0.000 0.530 193 Y N 1.497 121.571 120.300 -0.378 0.000 2.145 193 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 193 Y C 2.793 178.620 175.900 -0.121 0.000 1.145 193 Y CA 2.473 60.396 58.100 -0.295 0.000 1.148 193 Y CB -0.824 37.443 38.460 -0.320 0.000 0.981 193 Y HN -0.140 nan 8.280 nan 0.000 0.507 194 R N -0.596 119.726 120.500 -0.297 0.000 2.094 194 R HA -0.237 4.103 4.340 -0.000 0.000 0.239 194 R C 2.161 178.322 176.300 -0.232 0.000 1.137 194 R CA 2.546 58.408 56.100 -0.397 0.000 0.943 194 R CB -1.084 28.874 30.300 -0.571 0.000 0.850 194 R HN 0.571 nan 8.270 nan 0.000 0.433 195 Y N -2.019 118.294 120.300 0.021 0.000 2.314 195 Y HA 0.239 4.789 4.550 -0.000 0.000 0.294 195 Y C 0.965 176.886 175.900 0.035 0.000 1.119 195 Y CA 0.088 58.222 58.100 0.055 0.000 1.179 195 Y CB 0.323 38.868 38.460 0.141 0.000 1.025 195 Y HN 0.185 nan 8.280 nan 0.000 0.541 196 A N 0.189 123.133 122.820 0.206 0.000 3.297 196 A HA 0.314 4.634 4.320 -0.000 0.000 0.304 196 A C -2.052 175.598 177.584 0.109 0.000 0.963 196 A CA -1.129 50.984 52.037 0.127 0.000 0.935 196 A CB -0.168 18.910 19.000 0.131 0.000 1.093 196 A HN -0.012 nan 8.150 nan 0.000 0.480 197 P HA -0.266 nan 4.420 nan 0.000 0.216 197 P C 1.497 178.894 177.300 0.161 0.000 1.153 197 P CA 1.420 64.543 63.100 0.038 0.000 0.858 197 P CB 0.302 31.875 31.700 -0.212 0.000 0.789 198 Q N -0.345 119.484 119.800 0.050 0.000 2.016 198 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 198 Q C 2.414 178.378 176.000 -0.061 0.000 0.978 198 Q CA 1.399 57.209 55.803 0.012 0.000 0.833 198 Q CB -0.630 28.096 28.738 -0.021 0.000 0.895 198 Q HN 0.145 nan 8.270 nan 0.000 0.427 199 L N -0.222 120.909 121.223 -0.153 0.000 2.056 199 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 199 L C 2.351 178.874 176.870 -0.579 0.000 1.078 199 L CA 0.866 55.421 54.840 -0.474 0.000 0.749 199 L CB -0.462 41.264 42.059 -0.555 0.000 0.901 199 L HN 0.330 nan 8.230 nan 0.000 0.433 200 F N 0.611 120.381 119.950 -0.301 0.000 2.091 200 F HA -0.306 4.221 4.527 -0.001 0.000 0.299 200 F C 2.656 178.453 175.800 -0.005 0.000 1.103 200 F CA 1.938 59.888 58.000 -0.083 0.000 1.228 200 F CB -0.366 38.767 39.000 0.222 0.000 0.984 200 F HN -0.061 nan 8.300 nan 0.000 0.477 201 S N -0.023 115.698 115.700 0.035 0.000 2.359 201 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 201 S C 1.872 176.407 174.600 -0.109 0.000 1.035 201 S CA 1.713 59.900 58.200 -0.022 0.000 1.018 201 S CB -0.427 62.840 63.200 0.112 0.000 0.876 201 S HN 0.521 nan 8.310 nan 0.000 0.448 202 E N -0.200 119.922 120.200 -0.129 0.000 2.077 202 E HA -0.135 4.214 4.350 -0.000 0.000 0.193 202 E C 1.834 178.431 176.600 -0.005 0.000 0.989 202 E CA 1.290 57.643 56.400 -0.078 0.000 0.800 202 E CB -0.220 29.422 29.700 -0.096 0.000 0.746 202 E HN 0.659 nan 8.360 nan 0.000 0.452 203 Y N 0.352 120.468 120.300 -0.307 0.000 2.163 203 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 203 Y C 2.481 178.286 175.900 -0.157 0.000 1.136 203 Y CA 0.133 57.976 58.100 -0.429 0.000 1.147 203 Y CB 0.011 37.819 38.460 -1.086 0.000 0.987 203 Y HN 0.082 nan 8.280 nan 0.000 0.509 204 L N -0.523 120.658 121.223 -0.070 0.000 2.056 204 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 204 L C 2.524 179.480 176.870 0.143 0.000 1.078 204 L CA 1.543 56.421 54.840 0.063 0.000 0.749 204 L CB -0.896 40.993 42.059 -0.284 0.000 0.901 204 L HN 0.290 nan 8.230 nan 0.000 0.433 205 G N -1.193 107.626 108.800 0.032 0.000 2.509 205 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 205 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 205 G C 1.592 176.507 174.900 0.024 0.000 1.124 205 G CA 0.648 45.767 45.100 0.032 0.000 0.776 205 G HN 0.513 nan 8.290 nan 0.000 0.547 206 A N 0.220 123.048 122.820 0.013 0.000 2.067 206 A HA 0.233 4.552 4.320 -0.000 0.000 0.219 206 A C 1.644 179.067 177.584 -0.268 0.000 1.158 206 A CA 0.585 52.535 52.037 -0.146 0.000 0.661 206 A CB -0.347 18.506 19.000 -0.245 0.000 0.801 206 A HN 0.320 nan 8.150 nan 0.000 0.452 207 F N 0.194 120.120 119.950 -0.041 0.000 2.732 207 F HA 0.117 4.644 4.527 -0.000 0.000 0.303 207 F C 2.123 177.896 175.800 -0.045 0.000 1.110 207 F CA 0.265 58.235 58.000 -0.049 0.000 1.355 207 F CB -0.008 38.964 39.000 -0.047 0.000 1.081 207 F HN 0.312 nan 8.300 nan 0.000 0.565 208 R N -0.075 120.475 120.500 0.083 0.000 2.170 208 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 208 R C 0.208 176.519 176.300 0.019 0.000 1.145 208 R CA 1.886 58.012 56.100 0.044 0.000 0.984 208 R CB -0.611 29.698 30.300 0.016 0.000 0.869 208 R HN 0.150 nan 8.270 nan 0.000 0.455 209 D N 0.639 121.037 120.400 -0.003 0.000 2.340 209 D HA 0.040 4.680 4.640 -0.000 0.000 0.217 209 D C 1.428 177.720 176.300 -0.013 0.000 1.081 209 D CA 0.591 54.580 54.000 -0.018 0.000 0.842 209 D CB 1.134 41.908 40.800 -0.042 0.000 0.934 209 D HN 0.368 nan 8.370 nan 0.000 0.511 210 V N -3.752 116.173 119.914 0.018 0.000 3.161 210 V HA 0.316 4.436 4.120 -0.000 0.000 0.228 210 V C 0.403 176.512 176.094 0.025 0.000 1.415 210 V CA -0.183 62.128 62.300 0.018 0.000 1.285 210 V CB 0.625 32.468 31.823 0.035 0.000 1.100 210 V HN -0.139 nan 8.190 nan 0.000 0.478 211 L N 2.548 123.806 121.223 0.059 0.000 2.346 211 L HA 0.855 5.195 4.340 -0.000 0.000 0.274 211 L C -0.098 176.786 176.870 0.023 0.000 1.007 211 L CA -0.164 54.688 54.840 0.019 0.000 0.818 211 L CB 2.100 44.149 42.059 -0.016 0.000 1.284 211 L HN 0.486 nan 8.230 nan 0.000 0.424 212 S N 2.128 117.830 115.700 0.003 0.000 2.638 212 S HA 0.682 5.151 4.470 -0.000 0.000 0.302 212 S C -0.625 173.991 174.600 0.027 0.000 1.096 212 S CA -0.893 57.315 58.200 0.012 0.000 0.953 212 S CB 1.997 65.196 63.200 -0.002 0.000 1.107 212 S HN 0.655 nan 8.310 nan 0.000 0.503 213 M N 2.607 122.232 119.600 0.043 0.000 2.108 213 M HA 0.302 4.782 4.480 -0.000 0.000 0.354 213 M C -0.852 175.487 176.300 0.065 0.000 1.229 213 M CA -0.284 55.058 55.300 0.070 0.000 1.081 213 M CB 0.529 33.173 32.600 0.073 0.000 1.606 213 M HN 0.774 nan 8.290 nan 0.000 0.467 214 D N 5.825 126.288 120.400 0.106 0.000 2.359 214 D HA 0.070 4.710 4.640 -0.000 0.000 0.250 214 D C 0.760 177.101 176.300 0.069 0.000 1.264 214 D CA -0.039 54.025 54.000 0.106 0.000 0.911 214 D CB 0.702 41.658 40.800 0.261 0.000 1.056 214 D HN 0.688 nan 8.370 nan 0.000 0.499 215 M N 3.540 123.146 119.600 0.010 0.000 2.557 215 M HA -0.090 4.390 4.480 -0.000 0.000 0.259 215 M C 1.693 177.954 176.300 -0.064 0.000 1.086 215 M CA 0.234 55.529 55.300 -0.008 0.000 1.096 215 M CB -0.576 32.018 32.600 -0.011 0.000 1.424 215 M HN 0.375 nan 8.290 nan 0.000 0.488 216 L N -0.463 120.656 121.223 -0.174 0.000 2.131 216 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 216 L C 1.542 178.194 176.870 -0.363 0.000 1.092 216 L CA 2.044 56.664 54.840 -0.366 0.000 0.759 216 L CB -0.468 41.187 42.059 -0.674 0.000 0.903 216 L HN 0.282 nan 8.230 nan 0.000 0.435 217 Y N -2.937 117.395 120.300 0.052 0.000 2.430 217 Y HA 0.344 4.894 4.550 -0.000 0.000 0.254 217 Y C 2.170 178.073 175.900 0.005 0.000 1.088 217 Y CA 0.109 58.218 58.100 0.015 0.000 1.267 217 Y CB -0.182 38.278 38.460 -0.001 0.000 1.204 217 Y HN 0.093 nan 8.280 nan 0.000 0.515 218 A N 0.497 123.409 122.820 0.154 0.000 2.067 218 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 218 A C 1.380 179.002 177.584 0.064 0.000 1.158 218 A CA 1.350 53.453 52.037 0.110 0.000 0.661 218 A CB -0.301 18.759 19.000 0.099 0.000 0.801 218 A HN 0.336 nan 8.150 nan 0.000 0.452 219 N N -0.700 118.030 118.700 0.050 0.000 2.214 219 N HA 0.275 5.015 4.740 -0.000 0.000 0.214 219 N C 0.932 176.457 175.510 0.026 0.000 1.132 219 N CA 0.760 53.827 53.050 0.027 0.000 0.856 219 N CB 0.675 39.172 38.487 0.016 0.000 1.020 219 N HN 0.419 nan 8.380 nan 0.000 0.509 220 A N 0.169 123.014 122.820 0.042 0.000 2.238 220 A HA 0.200 4.520 4.320 -0.000 0.000 0.210 220 A C 0.876 178.461 177.584 0.003 0.000 1.179 220 A CA 0.209 52.269 52.037 0.038 0.000 0.827 220 A CB 0.231 19.286 19.000 0.092 0.000 0.856 220 A HN 0.196 nan 8.150 nan 0.000 0.488 221 S N -1.683 114.010 115.700 -0.011 0.000 2.547 221 S HA 0.367 4.837 4.470 -0.000 0.000 0.270 221 S C 0.687 175.274 174.600 -0.022 0.000 1.150 221 S CA 0.431 58.612 58.200 -0.030 0.000 0.850 221 S CB 0.949 64.111 63.200 -0.063 0.000 1.118 221 S HN 0.792 nan 8.310 nan 0.000 0.461 222 S N 1.649 117.337 115.700 -0.020 0.000 2.423 222 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 222 S C 1.437 176.035 174.600 -0.004 0.000 1.014 222 S CA 1.136 59.329 58.200 -0.013 0.000 0.965 222 S CB -0.686 62.511 63.200 -0.005 0.000 0.785 222 S HN 0.773 nan 8.310 nan 0.000 0.495 223 Q N 0.308 120.106 119.800 -0.004 0.000 2.245 223 Q HA 0.259 4.599 4.340 -0.000 0.000 0.201 223 Q C 1.811 177.822 176.000 0.018 0.000 0.955 223 Q CA 0.907 56.719 55.803 0.015 0.000 0.870 223 Q CB -0.160 28.587 28.738 0.015 0.000 0.945 223 Q HN 0.553 nan 8.270 nan 0.000 0.461 224 L N 0.444 121.664 121.223 -0.006 0.000 2.607 224 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 224 L C 0.249 177.135 176.870 0.026 0.000 1.123 224 L CA -0.464 54.377 54.840 0.002 0.000 0.890 224 L CB 0.086 42.104 42.059 -0.068 0.000 1.103 224 L HN 0.110 nan 8.230 nan 0.000 0.468 225 D N 3.290 123.697 120.400 0.011 0.000 2.982 225 D HA -0.189 4.451 4.640 -0.000 0.000 0.222 225 D C 0.714 177.030 176.300 0.028 0.000 1.124 225 D CA 0.363 54.367 54.000 0.008 0.000 0.810 225 D CB 0.482 41.269 40.800 -0.022 0.000 1.152 225 D HN 0.223 nan 8.370 nan 0.000 0.538 226 R N 1.943 122.469 120.500 0.043 0.000 3.121 226 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 226 R C 0.531 176.906 176.300 0.124 0.000 0.884 226 R CA 1.061 57.205 56.100 0.073 0.000 0.600 226 R CB -2.647 27.682 30.300 0.048 0.000 1.023 226 R HN 0.441 nan 8.270 nan 0.000 0.482 227 G N -0.450 108.429 108.800 0.133 0.000 3.651 227 G HA2 0.294 4.254 3.960 -0.000 0.000 0.267 227 G HA3 0.294 4.254 3.960 -0.000 0.000 0.267 227 G C -0.080 174.941 174.900 0.201 0.000 1.009 227 G CA -0.053 45.154 45.100 0.178 0.000 0.866 227 G HN 0.143 nan 8.290 nan 0.000 0.488 228 V N 3.050 123.081 119.914 0.194 0.000 2.339 228 V HA 0.461 4.581 4.120 -0.000 0.000 0.261 228 V C 0.036 176.293 176.094 0.272 0.000 1.058 228 V CA -0.259 62.198 62.300 0.262 0.000 0.897 228 V CB 0.481 32.471 31.823 0.277 0.000 1.052 228 V HN 0.163 nan 8.190 nan 0.000 0.480 229 L N 5.913 127.304 121.223 0.279 0.000 2.313 229 L HA 0.875 5.214 4.340 -0.000 0.000 0.268 229 L C 0.050 176.964 176.870 0.075 0.000 1.010 229 L CA -0.996 53.944 54.840 0.166 0.000 0.814 229 L CB 1.932 44.070 42.059 0.132 0.000 1.304 229 L HN 0.715 nan 8.230 nan 0.000 0.441 230 R N -0.101 120.351 120.500 -0.081 0.000 2.734 230 R HA 0.602 4.942 4.340 -0.000 0.000 0.271 230 R C -1.271 174.948 176.300 -0.135 0.000 1.021 230 R CA -1.154 54.796 56.100 -0.250 0.000 0.893 230 R CB 1.517 31.374 30.300 -0.738 0.000 1.244 230 R HN 0.385 nan 8.270 nan 0.000 0.464 231 R N 1.350 121.781 120.500 -0.114 0.000 2.267 231 R HA 0.313 4.653 4.340 -0.000 0.000 0.319 231 R C -0.809 175.450 176.300 -0.068 0.000 1.067 231 R CA -0.193 55.869 56.100 -0.064 0.000 0.936 231 R CB 0.897 31.174 30.300 -0.038 0.000 1.006 231 R HN 0.503 nan 8.270 nan 0.000 0.452 232 V N 3.849 123.733 119.914 -0.049 0.000 2.837 232 V HA 0.612 4.732 4.120 -0.000 0.000 0.310 232 V C 0.804 176.877 176.094 -0.036 0.000 1.059 232 V CA -0.670 61.605 62.300 -0.041 0.000 1.004 232 V CB 1.458 33.263 31.823 -0.031 0.000 1.045 232 V HN 1.000 nan 8.190 nan 0.000 0.465 233 A N 0.000 122.800 122.820 -0.033 0.000 2.254 233 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 233 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 233 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486