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 1r5v_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEHTIIQAEF YLLPDKRGEF MFDFDGDEIF HVDIEKSETI WRLEEFAKFA DATA SEQUENCE SFEAQGALAN IAVDKANLDV MKERSNNTPD ANVAPEVTVL SRSPVNLGEP DATA SEQUENCE NILIcFIDKF SPPVVNVTWL RNGRPVTEGV SETVFLPRDD HLFRKFHYLT DATA SEQUENCE FLPSTDDFYD cEVDHWGLEE PLRKHWEFEE 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.487 176.600 -0.188 0.000 1.382 3 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 3 E CB 0.000 29.759 29.700 0.098 0.000 0.812 4 E N 2.807 122.783 120.200 -0.374 0.000 2.156 4 E HA 0.445 4.794 4.350 -0.000 0.000 0.279 4 E C -0.516 175.762 176.600 -0.538 0.000 0.965 4 E CA -0.403 55.820 56.400 -0.295 0.000 0.789 4 E CB 1.032 30.617 29.700 -0.192 0.000 1.098 4 E HN 0.414 nan 8.360 nan 0.000 0.397 5 H N 0.353 119.404 119.070 -0.031 0.000 3.008 5 H HA 0.468 5.024 4.556 -0.000 0.000 0.354 5 H C -0.747 174.530 175.328 -0.086 0.000 1.252 5 H CA -0.513 55.479 56.048 -0.093 0.000 1.117 5 H CB 2.281 32.056 29.762 0.023 0.000 1.857 5 H HN 0.288 nan 8.280 nan 0.000 0.547 6 T N 2.098 116.638 114.554 -0.025 0.000 3.071 6 T HA 0.448 4.798 4.350 -0.000 0.000 0.311 6 T C -0.102 174.600 174.700 0.004 0.000 1.042 6 T CA -0.540 61.551 62.100 -0.015 0.000 1.028 6 T CB 1.071 69.907 68.868 -0.053 0.000 1.068 6 T HN 0.295 nan 8.240 nan 0.000 0.451 7 I N 4.009 124.640 120.570 0.102 0.000 2.382 7 I HA 0.502 4.672 4.170 -0.000 0.000 0.286 7 I C -0.622 175.535 176.117 0.066 0.000 1.002 7 I CA -0.772 60.636 61.300 0.180 0.000 1.135 7 I CB 1.381 39.556 38.000 0.292 0.000 1.288 7 I HN 0.469 nan 8.210 nan 0.000 0.448 8 I N 6.019 126.586 120.570 -0.005 0.000 2.378 8 I HA 0.298 4.467 4.170 -0.000 0.000 0.291 8 I C -0.257 175.636 176.117 -0.374 0.000 0.992 8 I CA -0.624 60.593 61.300 -0.139 0.000 1.154 8 I CB 1.704 39.639 38.000 -0.108 0.000 1.315 8 I HN 0.504 nan 8.210 nan 0.000 0.448 9 Q N 6.051 125.514 119.800 -0.561 0.000 2.307 9 Q HA 0.729 5.069 4.340 -0.000 0.000 0.262 9 Q C -1.616 174.015 176.000 -0.614 0.000 0.961 9 Q CA -0.593 54.589 55.803 -1.034 0.000 0.882 9 Q CB 2.101 30.041 28.738 -1.330 0.000 1.264 9 Q HN 0.796 nan 8.270 nan 0.000 0.446 10 A N 4.171 126.641 122.820 -0.584 0.000 2.386 10 A HA 0.776 5.096 4.320 -0.000 0.000 0.311 10 A C -1.091 176.305 177.584 -0.314 0.000 1.068 10 A CA -0.538 51.316 52.037 -0.305 0.000 0.743 10 A CB 1.228 20.161 19.000 -0.112 0.000 1.258 10 A HN 0.848 nan 8.150 nan 0.000 0.429 11 E N 0.419 120.553 120.200 -0.111 0.000 2.392 11 E HA 0.755 5.105 4.350 -0.000 0.000 0.279 11 E C -1.368 175.327 176.600 0.159 0.000 0.964 11 E CA -0.702 55.667 56.400 -0.052 0.000 0.777 11 E CB 1.802 31.502 29.700 -0.001 0.000 1.249 11 E HN 1.151 nan 8.360 nan 0.000 0.449 12 F N -0.398 119.625 119.950 0.120 0.000 2.741 12 F HA 0.714 5.241 4.527 -0.000 0.000 0.313 12 F C -2.305 173.600 175.800 0.174 0.000 1.153 12 F CA -1.260 56.815 58.000 0.124 0.000 0.931 12 F CB 1.212 40.262 39.000 0.084 0.000 1.335 12 F HN 0.521 nan 8.300 nan 0.000 0.460 13 Y N 2.106 122.668 120.300 0.436 0.000 2.421 13 Y HA 0.746 5.296 4.550 -0.000 0.000 0.339 13 Y C -2.058 173.998 175.900 0.260 0.000 0.996 13 Y CA -1.425 56.846 58.100 0.285 0.000 1.046 13 Y CB 1.958 40.505 38.460 0.144 0.000 1.226 13 Y HN 0.941 nan 8.280 nan 0.000 0.445 14 L N 6.458 127.427 121.223 -0.423 0.000 2.365 14 L HA 0.748 5.088 4.340 -0.000 0.000 0.273 14 L C -1.953 174.694 176.870 -0.372 0.000 1.000 14 L CA -0.438 54.218 54.840 -0.307 0.000 0.819 14 L CB 1.496 43.392 42.059 -0.271 0.000 1.284 14 L HN 0.700 nan 8.230 nan 0.000 0.418 15 L N 5.649 126.784 121.223 -0.146 0.000 2.341 15 L HA 0.609 4.949 4.340 -0.000 0.000 0.267 15 L C -1.469 175.424 176.870 0.039 0.000 1.009 15 L CA -1.380 53.433 54.840 -0.045 0.000 0.819 15 L CB 2.369 44.454 42.059 0.043 0.000 1.323 15 L HN 0.556 nan 8.230 nan 0.000 0.425 16 P HA 0.021 nan 4.420 nan 0.000 0.249 16 P C 0.194 177.515 177.300 0.034 0.000 1.229 16 P CA 0.327 63.463 63.100 0.061 0.000 0.788 16 P CB 0.246 31.992 31.700 0.076 0.000 1.072 17 D N 1.339 121.742 120.400 0.004 0.000 2.311 17 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 17 D C 0.407 176.672 176.300 -0.060 0.000 0.972 17 D CA 0.661 54.643 54.000 -0.031 0.000 0.887 17 D CB -0.444 40.298 40.800 -0.097 0.000 0.915 17 D HN 0.147 nan 8.370 nan 0.000 0.497 18 K N -0.312 120.011 120.400 -0.130 0.000 3.150 18 K HA -0.223 4.097 4.320 -0.000 0.000 0.267 18 K C -0.636 175.872 176.600 -0.154 0.000 1.028 18 K CA 0.316 56.528 56.287 -0.126 0.000 0.753 18 K CB -1.097 31.446 32.500 0.071 0.000 1.288 18 K HN 0.269 nan 8.250 nan 0.000 0.473 19 R N -0.341 119.962 120.500 -0.329 0.000 2.599 19 R HA 0.557 4.896 4.340 -0.000 0.000 0.295 19 R C 0.237 176.458 176.300 -0.132 0.000 0.963 19 R CA -0.460 55.562 56.100 -0.129 0.000 0.883 19 R CB 2.059 32.334 30.300 -0.040 0.000 1.171 19 R HN 0.227 nan 8.270 nan 0.000 0.450 20 G N 0.637 109.446 108.800 0.016 0.000 2.537 20 G HA2 0.529 4.489 3.960 -0.000 0.000 0.308 20 G HA3 0.529 4.489 3.960 -0.000 0.000 0.308 20 G C -1.405 173.308 174.900 -0.313 0.000 1.237 20 G CA -0.260 44.822 45.100 -0.030 0.000 0.968 20 G HN 0.516 nan 8.290 nan 0.000 0.481 21 E N -0.864 118.970 120.200 -0.610 0.000 2.390 21 E HA 0.608 4.958 4.350 -0.000 0.000 0.277 21 E C -2.276 174.212 176.600 -0.187 0.000 0.939 21 E CA -0.806 55.302 56.400 -0.487 0.000 0.769 21 E CB 2.659 31.818 29.700 -0.902 0.000 1.251 21 E HN 0.312 nan 8.360 nan 0.000 0.450 22 F N 4.440 124.289 119.950 -0.168 0.000 2.630 22 F HA 0.495 5.022 4.527 -0.000 0.000 0.325 22 F C -1.655 174.071 175.800 -0.123 0.000 1.184 22 F CA -0.433 57.507 58.000 -0.101 0.000 1.011 22 F CB 1.285 40.284 39.000 -0.001 0.000 1.268 22 F HN 0.558 nan 8.300 nan 0.000 0.480 23 M N 4.339 123.688 119.600 -0.419 0.000 2.721 23 M HA 0.706 5.186 4.480 -0.000 0.000 0.271 23 M C -2.340 173.588 176.300 -0.621 0.000 1.259 23 M CA -0.714 54.343 55.300 -0.405 0.000 0.835 23 M CB 1.836 34.347 32.600 -0.148 0.000 1.689 23 M HN 0.277 nan 8.290 nan 0.000 0.470 24 F N 0.678 120.194 119.950 -0.725 0.000 2.532 24 F HA 0.703 5.229 4.527 -0.000 0.000 0.321 24 F C -0.671 175.024 175.800 -0.175 0.000 1.089 24 F CA -0.166 57.568 58.000 -0.442 0.000 0.926 24 F CB 1.661 40.412 39.000 -0.415 0.000 1.168 24 F HN 0.737 nan 8.300 nan 0.000 0.459 25 D N 2.881 123.319 120.400 0.064 0.000 2.646 25 D HA 0.248 4.888 4.640 -0.000 0.000 0.245 25 D C -1.866 174.561 176.300 0.212 0.000 1.099 25 D CA -0.259 53.812 54.000 0.118 0.000 0.849 25 D CB 1.839 42.657 40.800 0.030 0.000 1.448 25 D HN 0.321 nan 8.370 nan 0.000 0.489 26 F N 3.426 123.426 119.950 0.084 0.000 2.460 26 F HA 0.258 4.785 4.527 -0.000 0.000 0.341 26 F C -0.121 175.720 175.800 0.069 0.000 1.130 26 F CA -0.743 57.297 58.000 0.067 0.000 0.962 26 F CB 0.740 39.757 39.000 0.028 0.000 1.171 26 F HN 0.271 nan 8.300 nan 0.000 0.436 27 D N 4.675 124.729 120.400 -0.577 0.000 2.737 27 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 27 D C 1.260 177.476 176.300 -0.141 0.000 1.155 27 D CA 1.871 55.626 54.000 -0.409 0.000 0.667 27 D CB -1.096 39.360 40.800 -0.573 0.000 1.060 27 D HN 1.269 nan 8.370 nan 0.000 0.427 28 G N -0.939 107.830 108.800 -0.051 0.000 2.194 28 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 28 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 28 G C -0.207 174.748 174.900 0.091 0.000 0.987 28 G CA 0.247 45.365 45.100 0.030 0.000 0.635 28 G HN 0.439 nan 8.290 nan 0.000 0.520 29 D N 0.545 121.012 120.400 0.112 0.000 2.350 29 D HA 0.431 5.070 4.640 -0.000 0.000 0.245 29 D C 0.085 176.508 176.300 0.205 0.000 1.036 29 D CA -0.466 53.628 54.000 0.156 0.000 0.848 29 D CB 1.683 42.585 40.800 0.170 0.000 1.307 29 D HN 0.427 nan 8.370 nan 0.000 0.469 30 E N 1.958 122.277 120.200 0.198 0.000 2.376 30 E HA 0.037 4.387 4.350 -0.000 0.000 0.266 30 E C 0.509 177.305 176.600 0.327 0.000 1.009 30 E CA -0.101 56.429 56.400 0.215 0.000 0.902 30 E CB 0.639 30.456 29.700 0.196 0.000 0.972 30 E HN 0.421 nan 8.360 nan 0.000 0.439 31 I N 4.469 125.232 120.570 0.322 0.000 2.512 31 I HA 0.092 4.262 4.170 -0.000 0.000 0.247 31 I C 0.433 176.940 176.117 0.650 0.000 1.094 31 I CA 0.413 62.006 61.300 0.487 0.000 1.427 31 I CB 0.050 38.298 38.000 0.413 0.000 1.149 31 I HN 0.509 nan 8.210 nan 0.000 0.438 32 F N -0.034 120.067 119.950 0.252 0.000 2.807 32 F HA 0.486 5.013 4.527 -0.000 0.000 0.316 32 F C -1.078 174.757 175.800 0.059 0.000 1.162 32 F CA -1.195 56.828 58.000 0.039 0.000 0.910 32 F CB 0.830 39.583 39.000 -0.412 0.000 1.314 32 F HN 0.003 nan 8.300 nan 0.000 0.454 33 H N -0.506 118.528 119.070 -0.059 0.000 2.980 33 H HA 0.777 5.333 4.556 -0.000 0.000 0.367 33 H C -2.103 173.297 175.328 0.119 0.000 1.206 33 H CA -1.170 54.833 56.048 -0.076 0.000 1.126 33 H CB 1.527 31.273 29.762 -0.026 0.000 1.838 33 H HN 0.705 nan 8.280 nan 0.000 0.552 34 V N 2.001 122.066 119.914 0.252 0.000 2.394 34 V HA 0.034 4.154 4.120 -0.000 0.000 0.282 34 V C 0.293 176.513 176.094 0.210 0.000 1.031 34 V CA -0.497 61.903 62.300 0.167 0.000 0.881 34 V CB 1.129 33.048 31.823 0.160 0.000 0.982 34 V HN 0.751 nan 8.190 nan 0.000 0.451 35 D N 4.772 125.247 120.400 0.124 0.000 2.346 35 D HA 0.087 4.727 4.640 -0.000 0.000 0.260 35 D C 1.148 177.509 176.300 0.101 0.000 1.252 35 D CA -0.278 53.812 54.000 0.151 0.000 0.895 35 D CB 0.915 41.775 40.800 0.101 0.000 1.097 35 D HN 0.280 nan 8.370 nan 0.000 0.489 36 I N 3.769 124.401 120.570 0.103 0.000 2.163 36 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 36 I C 2.073 178.226 176.117 0.061 0.000 1.085 36 I CA 1.100 62.444 61.300 0.075 0.000 1.347 36 I CB -0.970 37.078 38.000 0.080 0.000 1.044 36 I HN 0.513 nan 8.210 nan 0.000 0.408 37 E N 1.751 121.990 120.200 0.065 0.000 2.023 37 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 37 E C 1.992 178.618 176.600 0.044 0.000 1.003 37 E CA 1.349 57.782 56.400 0.054 0.000 0.809 37 E CB -0.476 29.258 29.700 0.057 0.000 0.755 37 E HN 0.570 nan 8.360 nan 0.000 0.449 38 K N 0.825 121.253 120.400 0.046 0.000 2.486 38 K HA 0.049 4.369 4.320 -0.000 0.000 0.194 38 K C 0.734 177.350 176.600 0.026 0.000 1.033 38 K CA 0.483 56.791 56.287 0.035 0.000 1.004 38 K CB 0.124 32.647 32.500 0.038 0.000 0.798 38 K HN 0.004 nan 8.250 nan 0.000 0.495 39 S N 1.688 117.405 115.700 0.028 0.000 3.706 39 S HA -0.183 4.287 4.470 -0.000 0.000 0.363 39 S C -0.649 173.959 174.600 0.013 0.000 0.999 39 S CA 1.077 59.288 58.200 0.017 0.000 1.143 39 S CB -1.420 61.783 63.200 0.005 0.000 0.902 39 S HN 0.598 nan 8.310 nan 0.000 0.476 40 E N -0.464 119.746 120.200 0.016 0.000 2.408 40 E HA 0.645 4.994 4.350 -0.000 0.000 0.275 40 E C -0.716 175.862 176.600 -0.037 0.000 0.935 40 E CA -1.195 55.204 56.400 -0.002 0.000 0.775 40 E CB 1.006 30.705 29.700 -0.001 0.000 1.277 40 E HN 0.102 nan 8.360 nan 0.000 0.455 41 T N 1.998 116.496 114.554 -0.092 0.000 2.832 41 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 41 T C -0.137 174.333 174.700 -0.384 0.000 0.968 41 T CA -0.328 61.605 62.100 -0.278 0.000 1.107 41 T CB 0.118 68.683 68.868 -0.506 0.000 0.916 41 T HN 0.294 nan 8.240 nan 0.000 0.517 42 I N 3.478 123.778 120.570 -0.450 0.000 2.382 42 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 42 I C -0.554 175.399 176.117 -0.272 0.000 1.007 42 I CA -1.300 59.783 61.300 -0.361 0.000 1.142 42 I CB 0.888 38.598 38.000 -0.484 0.000 1.289 42 I HN 0.722 nan 8.210 nan 0.000 0.453 43 W N 5.261 126.597 121.300 0.061 0.000 2.272 43 W HA 0.327 4.987 4.660 -0.000 0.000 0.318 43 W C 1.682 178.249 176.519 0.081 0.000 1.255 43 W CA -0.584 56.858 57.345 0.160 0.000 1.200 43 W CB 0.636 30.180 29.460 0.140 0.000 1.170 43 W HN 0.483 nan 8.180 nan 0.000 0.549 44 R N 1.838 122.561 120.500 0.372 0.000 2.096 44 R HA 0.022 4.361 4.340 -0.000 0.000 0.235 44 R C -0.028 176.234 176.300 -0.063 0.000 1.127 44 R CA 1.453 57.658 56.100 0.175 0.000 0.968 44 R CB -0.374 30.075 30.300 0.248 0.000 0.861 44 R HN 0.533 nan 8.270 nan 0.000 0.440 45 L N 0.749 121.750 121.223 -0.371 0.000 2.349 45 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 45 L C 0.552 177.160 176.870 -0.438 0.000 0.996 45 L CA -0.845 53.623 54.840 -0.621 0.000 0.825 45 L CB 2.115 43.443 42.059 -1.219 0.000 1.243 45 L HN 0.018 nan 8.230 nan 0.000 0.412 46 E N 1.403 121.480 120.200 -0.204 0.000 2.065 46 E HA -0.307 4.043 4.350 -0.000 0.000 0.201 46 E C 1.626 178.140 176.600 -0.142 0.000 1.016 46 E CA 2.126 58.465 56.400 -0.101 0.000 0.818 46 E CB -0.187 29.473 29.700 -0.068 0.000 0.749 46 E HN 0.755 nan 8.360 nan 0.000 0.453 47 E N 0.366 120.477 120.200 -0.148 0.000 2.233 47 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 47 E C 1.610 178.280 176.600 0.116 0.000 1.004 47 E CA 1.212 57.602 56.400 -0.017 0.000 0.819 47 E CB -0.500 29.216 29.700 0.026 0.000 0.738 47 E HN 0.200 nan 8.360 nan 0.000 0.478 48 F N 1.857 121.724 119.950 -0.138 0.000 2.161 48 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 48 F C 2.747 178.107 175.800 -0.735 0.000 1.089 48 F CA 0.490 58.308 58.000 -0.304 0.000 1.282 48 F CB -1.306 37.558 39.000 -0.227 0.000 1.010 48 F HN 0.132 nan 8.300 nan 0.000 0.485 49 A N 0.728 123.047 122.820 -0.835 0.000 1.986 49 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 49 A C 2.211 179.505 177.584 -0.484 0.000 1.171 49 A CA 2.046 53.473 52.037 -1.016 0.000 0.640 49 A CB -0.896 17.759 19.000 -0.576 0.000 0.811 49 A HN 0.539 nan 8.150 nan 0.000 0.451 50 K N -2.179 118.026 120.400 -0.325 0.000 2.486 50 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 50 K C 0.649 176.924 176.600 -0.543 0.000 1.033 50 K CA 0.829 56.886 56.287 -0.384 0.000 1.004 50 K CB -0.208 32.045 32.500 -0.412 0.000 0.798 50 K HN 0.401 nan 8.250 nan 0.000 0.495 51 F N 0.958 120.749 119.950 -0.266 0.000 2.720 51 F HA 0.387 4.914 4.527 -0.000 0.000 0.301 51 F C 0.808 176.470 175.800 -0.230 0.000 1.103 51 F CA -0.211 57.656 58.000 -0.221 0.000 1.291 51 F CB 1.123 39.995 39.000 -0.214 0.000 1.086 51 F HN 0.131 nan 8.300 nan 0.000 0.592 52 A N -0.616 122.103 122.820 -0.169 0.000 2.564 52 A HA 0.756 5.076 4.320 -0.000 0.000 0.291 52 A C -0.929 176.638 177.584 -0.027 0.000 1.102 52 A CA -0.197 51.782 52.037 -0.097 0.000 0.660 52 A CB 0.822 19.789 19.000 -0.055 0.000 1.283 52 A HN 0.032 nan 8.150 nan 0.000 0.430 53 S N -0.824 114.971 115.700 0.158 0.000 2.596 53 S HA 0.857 5.327 4.470 -0.000 0.000 0.270 53 S C -1.178 173.555 174.600 0.222 0.000 1.155 53 S CA -0.563 57.807 58.200 0.283 0.000 0.827 53 S CB 1.535 64.809 63.200 0.125 0.000 1.130 53 S HN 1.916 nan 8.310 nan 0.000 0.467 54 F N 0.826 120.733 119.950 -0.071 0.000 2.601 54 F HA 0.627 5.154 4.527 -0.000 0.000 0.309 54 F C -0.970 174.747 175.800 -0.139 0.000 1.089 54 F CA -0.490 57.389 58.000 -0.202 0.000 0.940 54 F CB 1.817 40.493 39.000 -0.539 0.000 1.273 54 F HN 0.727 nan 8.300 nan 0.000 0.450 55 E N 4.154 123.792 120.200 -0.937 0.000 2.035 55 E HA 0.403 4.753 4.350 -0.000 0.000 0.271 55 E C 0.388 176.516 176.600 -0.787 0.000 0.953 55 E CA 0.141 56.166 56.400 -0.627 0.000 0.777 55 E CB 1.410 30.837 29.700 -0.456 0.000 1.104 55 E HN 0.859 nan 8.360 nan 0.000 0.408 56 A N 5.103 127.751 122.820 -0.287 0.000 1.917 56 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 56 A C 1.799 179.309 177.584 -0.124 0.000 1.182 56 A CA 1.241 53.247 52.037 -0.051 0.000 0.633 56 A CB -0.237 18.778 19.000 0.025 0.000 0.819 56 A HN 0.591 nan 8.150 nan 0.000 0.448 57 Q N -0.602 119.111 119.800 -0.145 0.000 2.217 57 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 57 Q C 2.154 178.073 176.000 -0.134 0.000 0.988 57 Q CA 1.660 57.394 55.803 -0.115 0.000 0.878 57 Q CB -1.046 27.633 28.738 -0.098 0.000 0.909 57 Q HN 0.707 nan 8.270 nan 0.000 0.424 58 G N 0.429 109.107 108.800 -0.203 0.000 2.422 58 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 58 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 58 G C 1.541 176.355 174.900 -0.143 0.000 1.146 58 G CA 1.160 46.165 45.100 -0.158 0.000 0.769 58 G HN 0.477 nan 8.290 nan 0.000 0.547 59 A N 0.542 123.199 122.820 -0.271 0.000 1.930 59 A HA 0.173 4.492 4.320 -0.000 0.000 0.217 59 A C 2.404 179.833 177.584 -0.258 0.000 1.175 59 A CA 1.043 52.692 52.037 -0.646 0.000 0.627 59 A CB -0.331 17.969 19.000 -1.167 0.000 0.815 59 A HN 0.344 nan 8.150 nan 0.000 0.443 60 L N -0.780 120.359 121.223 -0.141 0.000 2.131 60 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 60 L C 3.043 179.891 176.870 -0.036 0.000 1.092 60 L CA 0.968 55.773 54.840 -0.058 0.000 0.759 60 L CB -0.639 41.395 42.059 -0.042 0.000 0.903 60 L HN 0.445 nan 8.230 nan 0.000 0.435 61 A N 0.390 123.186 122.820 -0.040 0.000 1.898 61 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 61 A C 2.035 179.627 177.584 0.012 0.000 1.181 61 A CA 1.962 53.990 52.037 -0.016 0.000 0.620 61 A CB -0.579 18.412 19.000 -0.014 0.000 0.819 61 A HN 0.379 nan 8.150 nan 0.000 0.442 62 N N 0.135 118.861 118.700 0.044 0.000 2.104 62 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 62 N C 1.468 177.038 175.510 0.099 0.000 1.024 62 N CA 1.476 54.594 53.050 0.114 0.000 0.853 62 N CB -0.283 38.355 38.487 0.252 0.000 1.008 62 N HN 0.389 nan 8.380 nan 0.000 0.424 63 I N 0.711 121.330 120.570 0.082 0.000 2.286 63 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 63 I C 2.176 178.262 176.117 -0.051 0.000 1.115 63 I CA 0.738 62.072 61.300 0.056 0.000 1.392 63 I CB -1.623 36.416 38.000 0.066 0.000 1.065 63 I HN 0.051 nan 8.210 nan 0.000 0.418 64 A N 0.678 123.465 122.820 -0.055 0.000 1.908 64 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 64 A C 2.559 180.093 177.584 -0.083 0.000 1.181 64 A CA 1.855 53.835 52.037 -0.096 0.000 0.627 64 A CB -0.945 18.020 19.000 -0.058 0.000 0.818 64 A HN 0.255 nan 8.150 nan 0.000 0.445 65 V N 0.642 120.539 119.914 -0.028 0.000 2.427 65 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 65 V C 2.073 178.163 176.094 -0.006 0.000 1.051 65 V CA 2.184 64.479 62.300 -0.007 0.000 1.048 65 V CB -0.743 31.096 31.823 0.027 0.000 0.666 65 V HN 0.525 nan 8.190 nan 0.000 0.456 66 D N -0.087 120.318 120.400 0.007 0.000 2.144 66 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 66 D C 2.195 178.482 176.300 -0.021 0.000 0.978 66 D CA 1.032 55.060 54.000 0.046 0.000 0.833 66 D CB -0.114 40.765 40.800 0.132 0.000 0.961 66 D HN 0.412 nan 8.370 nan 0.000 0.470 67 K N 0.779 121.025 120.400 -0.256 0.000 2.009 67 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 67 K C 2.189 178.701 176.600 -0.146 0.000 1.049 67 K CA 1.348 57.340 56.287 -0.491 0.000 0.929 67 K CB -0.110 31.980 32.500 -0.682 0.000 0.714 67 K HN 0.011 nan 8.250 nan 0.000 0.440 68 A N 1.904 124.664 122.820 -0.101 0.000 1.877 68 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 68 A C 1.799 179.384 177.584 0.003 0.000 1.186 68 A CA 1.819 53.834 52.037 -0.036 0.000 0.620 68 A CB -0.614 18.369 19.000 -0.030 0.000 0.822 68 A HN 0.272 nan 8.150 nan 0.000 0.443 69 N N -0.199 118.510 118.700 0.014 0.000 2.205 69 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 69 N C 1.536 177.080 175.510 0.057 0.000 1.015 69 N CA 1.403 54.475 53.050 0.037 0.000 0.862 69 N CB -0.578 37.937 38.487 0.047 0.000 0.986 69 N HN 0.429 nan 8.380 nan 0.000 0.429 70 L N 1.676 122.949 121.223 0.083 0.000 2.046 70 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 70 L C 1.377 178.299 176.870 0.087 0.000 1.077 70 L CA 1.855 56.765 54.840 0.115 0.000 0.747 70 L CB -0.703 41.481 42.059 0.209 0.000 0.896 70 L HN -0.010 nan 8.230 nan 0.000 0.432 71 D N -0.909 119.534 120.400 0.071 0.000 2.144 71 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 71 D C 2.324 178.649 176.300 0.041 0.000 0.984 71 D CA 1.529 55.562 54.000 0.055 0.000 0.834 71 D CB -0.127 40.699 40.800 0.042 0.000 0.955 71 D HN 0.292 nan 8.370 nan 0.000 0.465 72 V N 1.077 121.012 119.914 0.036 0.000 2.358 72 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 72 V C 2.444 178.557 176.094 0.031 0.000 1.047 72 V CA 1.101 63.419 62.300 0.029 0.000 1.035 72 V CB -0.290 31.548 31.823 0.025 0.000 0.658 72 V HN 0.195 nan 8.190 nan 0.000 0.452 73 M N -0.296 119.327 119.600 0.039 0.000 2.159 73 M HA -0.152 4.327 4.480 -0.000 0.000 0.263 73 M C 2.110 178.430 176.300 0.034 0.000 1.063 73 M CA 1.645 56.967 55.300 0.037 0.000 1.110 73 M CB -1.145 31.483 32.600 0.047 0.000 1.374 73 M HN 0.336 nan 8.290 nan 0.000 0.411 74 K N -0.114 120.310 120.400 0.039 0.000 2.026 74 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 74 K C 2.019 178.634 176.600 0.024 0.000 1.048 74 K CA 1.513 57.821 56.287 0.034 0.000 0.929 74 K CB -0.179 32.345 32.500 0.040 0.000 0.713 74 K HN 0.145 nan 8.250 nan 0.000 0.439 75 E N 1.311 121.526 120.200 0.024 0.000 2.106 75 E HA -0.163 4.186 4.350 -0.000 0.000 0.192 75 E C 1.907 178.515 176.600 0.014 0.000 0.984 75 E CA 1.236 57.646 56.400 0.017 0.000 0.806 75 E CB 0.004 29.714 29.700 0.018 0.000 0.750 75 E HN 0.117 nan 8.360 nan 0.000 0.458 76 R N -0.135 120.374 120.500 0.016 0.000 2.148 76 R HA -0.073 4.267 4.340 -0.000 0.000 0.227 76 R C 2.011 178.317 176.300 0.010 0.000 1.103 76 R CA 1.566 57.673 56.100 0.013 0.000 0.983 76 R CB -0.131 30.177 30.300 0.014 0.000 0.874 76 R HN 0.340 nan 8.270 nan 0.000 0.451 77 S N -0.805 114.901 115.700 0.011 0.000 2.456 77 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 77 S C 0.575 175.178 174.600 0.005 0.000 1.035 77 S CA 0.451 58.655 58.200 0.007 0.000 0.940 77 S CB -0.682 62.522 63.200 0.008 0.000 0.799 77 S HN 0.634 nan 8.310 nan 0.000 0.508 78 N N 0.512 119.216 118.700 0.006 0.000 2.424 78 N HA 0.124 4.864 4.740 -0.000 0.000 0.295 78 N C 0.351 175.861 175.510 0.001 0.000 1.468 78 N CA 1.152 54.205 53.050 0.004 0.000 0.651 78 N CB -2.804 nan 38.487 nan 0.000 0.969 78 N HN 2.200 nan 8.380 nan 0.000 0.482 79 N N -2.765 115.935 118.700 -0.000 0.000 2.783 79 N HA 0.153 4.893 4.740 -0.000 0.000 0.247 79 N C 1.833 177.341 175.510 -0.003 0.000 1.089 79 N CA 2.606 55.654 53.050 -0.004 0.000 0.690 79 N CB -2.135 nan 38.487 nan 0.000 0.991 79 N HN 2.669 nan 8.380 nan 0.000 0.552 80 T N -1.541 113.014 114.554 0.001 0.000 3.067 80 T HA 0.631 4.981 4.350 -0.000 0.000 0.261 80 T C 0.625 175.327 174.700 0.002 0.000 1.110 80 T CA 1.717 63.819 62.100 0.002 0.000 1.113 80 T CB -1.290 nan 68.868 nan 0.000 0.917 80 T HN 1.761 nan 8.240 nan 0.000 0.499 81 P HA 0.503 nan 4.420 nan 0.000 0.268 81 P C -0.025 177.274 177.300 -0.001 0.000 1.189 81 P CA 1.027 64.127 63.100 -0.001 0.000 0.771 81 P CB -0.264 nan 31.700 nan 0.000 0.822 82 D N -1.389 119.014 120.400 0.005 0.000 3.831 82 D HA 0.744 5.384 4.640 -0.000 0.000 0.327 82 D C 0.434 176.744 176.300 0.017 0.000 1.505 82 D CA 0.517 54.521 54.000 0.008 0.000 0.976 82 D CB 0.310 nan 40.800 nan 0.000 1.421 82 D HN 0.816 nan 8.370 nan 0.000 0.624 83 A N -0.791 122.047 122.820 0.030 0.000 2.710 83 A HA 0.814 5.134 4.320 -0.000 0.000 0.253 83 A C 0.190 177.826 177.584 0.087 0.000 1.658 83 A CA 1.043 53.108 52.037 0.047 0.000 0.851 83 A CB 0.019 19.046 19.000 0.044 0.000 1.658 83 A HN 1.467 nan 8.150 nan 0.000 0.585 84 N N -3.825 114.944 118.700 0.115 0.000 3.020 84 N HA 0.472 5.212 4.740 -0.000 0.000 0.248 84 N C -1.835 173.777 175.510 0.170 0.000 1.480 84 N CA -0.588 52.566 53.050 0.173 0.000 0.874 84 N CB 1.155 39.788 38.487 0.244 0.000 1.433 84 N HN 0.407 nan 8.380 nan 0.000 0.530 85 V N -0.207 119.828 119.914 0.201 0.000 2.407 85 V HA 0.814 4.934 4.120 -0.000 0.000 0.291 85 V C 0.276 176.430 176.094 0.100 0.000 1.018 85 V CA -0.953 61.423 62.300 0.127 0.000 0.842 85 V CB 0.702 32.566 31.823 0.068 0.000 0.996 85 V HN 1.013 nan 8.190 nan 0.000 0.426 86 A N 8.186 131.047 122.820 0.069 0.000 2.445 86 A HA 0.646 4.966 4.320 -0.000 0.000 0.242 86 A C -1.996 175.508 177.584 -0.134 0.000 1.075 86 A CA -0.856 51.168 52.037 -0.023 0.000 0.777 86 A CB 0.022 19.035 19.000 0.022 0.000 1.013 86 A HN 0.641 nan 8.150 nan 0.000 0.493 87 P HA 0.309 nan 4.420 nan 0.000 0.279 87 P C -0.740 176.430 177.300 -0.217 0.000 1.252 87 P CA -0.360 62.577 63.100 -0.270 0.000 0.811 87 P CB 1.010 32.336 31.700 -0.622 0.000 1.035 88 E N -0.023 120.054 120.200 -0.206 0.000 2.231 88 E HA 0.430 4.779 4.350 -0.000 0.000 0.277 88 E C -0.794 175.647 176.600 -0.265 0.000 0.999 88 E CA -0.845 55.443 56.400 -0.187 0.000 0.827 88 E CB 1.311 30.918 29.700 -0.156 0.000 1.101 88 E HN 0.154 nan 8.360 nan 0.000 0.393 89 V N 2.486 122.281 119.914 -0.199 0.000 2.656 89 V HA 0.468 4.587 4.120 -0.000 0.000 0.307 89 V C -0.298 175.738 176.094 -0.096 0.000 1.051 89 V CA -0.648 61.526 62.300 -0.210 0.000 0.893 89 V CB 2.225 33.921 31.823 -0.211 0.000 0.999 89 V HN 0.689 nan 8.190 nan 0.000 0.426 90 T N 3.181 117.707 114.554 -0.047 0.000 2.909 90 T HA 0.708 5.058 4.350 -0.000 0.000 0.299 90 T C -1.092 173.673 174.700 0.109 0.000 1.073 90 T CA -0.453 61.692 62.100 0.075 0.000 0.999 90 T CB 2.074 71.046 68.868 0.173 0.000 1.098 90 T HN 0.392 nan 8.240 nan 0.000 0.477 91 V N 4.548 124.554 119.914 0.154 0.000 2.577 91 V HA 0.762 4.882 4.120 -0.000 0.000 0.303 91 V C -0.638 175.583 176.094 0.213 0.000 1.042 91 V CA -0.826 61.578 62.300 0.174 0.000 0.872 91 V CB 1.375 33.322 31.823 0.206 0.000 0.998 91 V HN 0.816 nan 8.190 nan 0.000 0.423 92 L N 2.235 123.519 121.223 0.102 0.000 2.568 92 L HA 0.915 5.255 4.340 -0.000 0.000 0.257 92 L C -0.158 176.655 176.870 -0.096 0.000 1.024 92 L CA -0.705 54.194 54.840 0.098 0.000 0.854 92 L CB 2.324 44.480 42.059 0.161 0.000 1.460 92 L HN 0.596 nan 8.230 nan 0.000 0.409 93 S N -0.059 115.602 115.700 -0.065 0.000 2.601 93 S HA 0.374 4.844 4.470 -0.000 0.000 0.271 93 S C 0.776 175.398 174.600 0.037 0.000 1.305 93 S CA -0.283 57.855 58.200 -0.104 0.000 1.022 93 S CB 1.889 65.105 63.200 0.026 0.000 0.940 93 S HN 0.932 nan 8.310 nan 0.000 0.525 94 R N 1.271 121.798 120.500 0.044 0.000 2.073 94 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 94 R C 0.655 176.988 176.300 0.055 0.000 1.134 94 R CA 1.625 57.763 56.100 0.062 0.000 0.952 94 R CB -0.268 30.058 30.300 0.045 0.000 0.850 94 R HN 0.896 nan 8.270 nan 0.000 0.433 95 S N -1.240 114.494 115.700 0.057 0.000 2.697 95 S HA 0.528 4.998 4.470 -0.000 0.000 0.289 95 S C -2.887 171.768 174.600 0.093 0.000 1.149 95 S CA -1.792 56.443 58.200 0.058 0.000 0.850 95 S CB 1.999 65.215 63.200 0.026 0.000 1.151 95 S HN -0.081 nan 8.310 nan 0.000 0.491 96 P HA 0.135 nan 4.420 nan 0.000 0.261 96 P C -0.943 176.446 177.300 0.148 0.000 1.173 96 P CA -0.082 63.096 63.100 0.129 0.000 0.760 96 P CB 0.152 31.909 31.700 0.096 0.000 0.783 97 V N 5.249 125.318 119.914 0.259 0.000 2.406 97 V HA 0.232 4.352 4.120 -0.000 0.000 0.272 97 V C 0.374 176.620 176.094 0.252 0.000 1.043 97 V CA -0.098 62.374 62.300 0.287 0.000 0.915 97 V CB 0.510 32.697 31.823 0.606 0.000 0.988 97 V HN 0.521 nan 8.190 nan 0.000 0.466 98 N N 4.457 123.167 118.700 0.017 0.000 2.399 98 N HA 0.454 5.194 4.740 -0.000 0.000 0.284 98 N C -0.531 174.848 175.510 -0.219 0.000 1.025 98 N CA -0.605 52.426 53.050 -0.032 0.000 0.885 98 N CB 2.505 40.986 38.487 -0.009 0.000 1.339 98 N HN 0.520 nan 8.380 nan 0.000 0.487 99 L N 1.093 122.135 121.223 -0.301 0.000 2.628 99 L HA -0.133 4.206 4.340 -0.000 0.000 0.292 99 L C 1.691 178.441 176.870 -0.200 0.000 1.250 99 L CA 1.003 55.648 54.840 -0.325 0.000 0.892 99 L CB -0.083 41.864 42.059 -0.187 0.000 1.138 99 L HN 0.950 nan 8.230 nan 0.000 0.502 100 G N 1.923 110.599 108.800 -0.206 0.000 2.284 100 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.261 100 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.261 100 G C 0.338 175.136 174.900 -0.170 0.000 0.997 100 G CA 0.457 45.465 45.100 -0.154 0.000 0.621 100 G HN 0.706 nan 8.290 nan 0.000 0.534 101 E N 1.844 121.922 120.200 -0.203 0.000 2.046 101 E HA 0.457 4.807 4.350 -0.000 0.000 0.279 101 E C -2.356 174.070 176.600 -0.289 0.000 0.989 101 E CA -2.302 53.983 56.400 -0.193 0.000 0.798 101 E CB 0.960 30.574 29.700 -0.143 0.000 1.086 101 E HN 0.155 nan 8.360 nan 0.000 0.399 102 P HA -0.051 nan 4.420 nan 0.000 0.263 102 P C -0.701 176.381 177.300 -0.364 0.000 1.175 102 P CA 0.361 63.254 63.100 -0.344 0.000 0.761 102 P CB 0.509 32.080 31.700 -0.215 0.000 0.794 103 N N 2.220 120.596 118.700 -0.540 0.000 3.387 103 N HA 0.546 5.286 4.740 -0.000 0.000 0.322 103 N C -1.473 173.979 175.510 -0.096 0.000 1.588 103 N CA -0.540 52.309 53.050 -0.334 0.000 0.778 103 N CB 1.330 39.587 38.487 -0.383 0.000 1.883 103 N HN 0.122 nan 8.380 nan 0.000 0.628 104 I N 1.628 122.268 120.570 0.116 0.000 2.569 104 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 104 I C -0.592 175.513 176.117 -0.020 0.000 1.088 104 I CA -0.562 60.797 61.300 0.098 0.000 1.047 104 I CB 2.452 40.465 38.000 0.021 0.000 1.237 104 I HN 0.281 nan 8.210 nan 0.000 0.421 105 L N 6.398 127.411 121.223 -0.350 0.000 2.312 105 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 105 L C -0.474 176.357 176.870 -0.066 0.000 1.070 105 L CA -0.580 53.933 54.840 -0.546 0.000 0.805 105 L CB 1.446 42.858 42.059 -1.077 0.000 1.174 105 L HN 0.430 nan 8.230 nan 0.000 0.434 106 I N 2.402 123.028 120.570 0.093 0.000 2.378 106 I HA 0.222 4.391 4.170 -0.000 0.000 0.291 106 I C -0.432 175.851 176.117 0.276 0.000 0.992 106 I CA -0.381 61.066 61.300 0.245 0.000 1.154 106 I CB 1.968 40.112 38.000 0.240 0.000 1.315 106 I HN 0.541 nan 8.210 nan 0.000 0.448 107 c N 7.748 126.489 118.600 0.235 0.000 2.271 107 c HA 0.464 5.034 4.570 -0.000 0.000 0.323 107 c C -0.398 173.700 174.090 0.012 0.000 1.245 107 c CA -0.604 55.721 56.329 -0.008 0.000 1.548 107 c CB -0.450 41.768 42.510 -0.486 0.000 2.214 107 c HN 0.611 nan 8.230 nan 0.000 0.477 108 F N 7.805 127.655 119.950 -0.165 0.000 2.371 108 F HA 0.658 5.185 4.527 -0.000 0.000 0.363 108 F C -0.282 175.350 175.800 -0.281 0.000 1.122 108 F CA -1.411 56.404 58.000 -0.308 0.000 1.129 108 F CB 0.530 39.385 39.000 -0.242 0.000 1.173 108 F HN 0.494 nan 8.300 nan 0.000 0.489 109 I N 6.053 126.235 120.570 -0.647 0.000 2.330 109 I HA 0.283 4.452 4.170 -0.000 0.000 0.289 109 I C -0.701 175.056 176.117 -0.600 0.000 1.001 109 I CA -0.453 60.483 61.300 -0.606 0.000 1.193 109 I CB 1.240 38.935 38.000 -0.508 0.000 1.345 109 I HN 0.453 nan 8.210 nan 0.000 0.461 110 D N 4.931 124.980 120.400 -0.585 0.000 2.477 110 D HA 0.373 5.013 4.640 -0.000 0.000 0.234 110 D C -0.666 175.610 176.300 -0.039 0.000 1.048 110 D CA -0.682 53.081 54.000 -0.396 0.000 0.959 110 D CB 1.493 41.830 40.800 -0.772 0.000 1.408 110 D HN 0.325 nan 8.370 nan 0.000 0.496 111 K N 0.620 120.980 120.400 -0.066 0.000 3.451 111 K HA -0.190 4.130 4.320 -0.000 0.000 0.273 111 K C -0.865 175.729 176.600 -0.010 0.000 0.944 111 K CA 0.696 56.926 56.287 -0.095 0.000 0.734 111 K CB -1.690 30.753 32.500 -0.094 0.000 1.437 111 K HN 0.361 nan 8.250 nan 0.000 0.454 112 F N -2.743 117.098 119.950 -0.181 0.000 2.650 112 F HA 0.839 5.366 4.527 -0.000 0.000 0.320 112 F C -0.325 175.456 175.800 -0.031 0.000 1.091 112 F CA -1.242 56.636 58.000 -0.203 0.000 0.962 112 F CB 2.256 40.986 39.000 -0.450 0.000 1.363 112 F HN -0.111 nan 8.300 nan 0.000 0.482 113 S N 1.306 117.092 115.700 0.143 0.000 2.606 113 S HA 0.519 4.989 4.470 -0.000 0.000 0.290 113 S C -3.209 171.562 174.600 0.285 0.000 1.103 113 S CA -0.962 57.323 58.200 0.142 0.000 0.870 113 S CB 1.619 64.869 63.200 0.084 0.000 1.077 113 S HN 0.699 nan 8.310 nan 0.000 0.448 114 P HA 0.262 nan 4.420 nan 0.000 0.271 114 P C -2.738 174.394 177.300 -0.281 0.000 1.244 114 P CA -1.125 61.889 63.100 -0.143 0.000 0.793 114 P CB -0.445 31.112 31.700 -0.237 0.000 0.984 115 P HA 0.136 nan 4.420 nan 0.000 0.231 115 P C -0.885 175.529 177.300 -1.476 0.000 1.811 115 P CA 0.036 62.232 63.100 -1.507 0.000 1.051 115 P CB -0.128 30.007 31.700 -2.609 0.000 1.951 116 V N 2.950 122.542 119.914 -0.537 0.000 2.817 116 V HA 0.514 4.634 4.120 -0.000 0.000 0.303 116 V C 0.058 176.132 176.094 -0.034 0.000 1.151 116 V CA -0.858 61.252 62.300 -0.317 0.000 0.929 116 V CB 2.463 33.910 31.823 -0.626 0.000 1.030 116 V HN 0.305 nan 8.190 nan 0.000 0.427 117 V N 0.780 120.756 119.914 0.102 0.000 3.204 117 V HA 0.729 4.848 4.120 -0.000 0.000 0.298 117 V C -1.368 174.689 176.094 -0.062 0.000 1.328 117 V CA -0.814 61.475 62.300 -0.018 0.000 1.035 117 V CB 2.711 34.482 31.823 -0.086 0.000 1.095 117 V HN 0.745 nan 8.190 nan 0.000 0.442 118 N N 1.095 119.721 118.700 -0.124 0.000 2.443 118 N HA 0.684 5.424 4.740 -0.000 0.000 0.269 118 N C -1.154 174.229 175.510 -0.210 0.000 0.985 118 N CA -0.214 52.764 53.050 -0.120 0.000 0.921 118 N CB 2.174 40.611 38.487 -0.082 0.000 1.195 118 N HN 0.662 nan 8.380 nan 0.000 0.492 119 V N 1.757 121.501 119.914 -0.284 0.000 2.495 119 V HA 0.550 4.669 4.120 -0.000 0.000 0.298 119 V C 0.019 175.915 176.094 -0.330 0.000 1.031 119 V CA -0.367 61.648 62.300 -0.475 0.000 0.871 119 V CB 1.962 33.156 31.823 -1.049 0.000 0.988 119 V HN 0.562 nan 8.190 nan 0.000 0.432 120 T N 3.234 117.606 114.554 -0.305 0.000 2.881 120 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 120 T C -1.016 173.616 174.700 -0.115 0.000 1.000 120 T CA -0.374 61.647 62.100 -0.131 0.000 0.978 120 T CB 1.044 69.884 68.868 -0.048 0.000 0.997 120 T HN 0.580 nan 8.240 nan 0.000 0.443 121 W N 3.069 124.370 121.300 0.001 0.000 2.351 121 W HA 0.643 5.303 4.660 -0.000 0.000 0.311 121 W C -0.444 176.097 176.519 0.036 0.000 1.168 121 W CA -0.839 56.523 57.345 0.028 0.000 1.200 121 W CB 0.814 30.306 29.460 0.054 0.000 1.221 121 W HN 0.305 nan 8.180 nan 0.000 0.519 122 L N 4.052 125.493 121.223 0.364 0.000 2.362 122 L HA 0.566 4.906 4.340 -0.000 0.000 0.275 122 L C -0.144 176.769 176.870 0.071 0.000 0.998 122 L CA -1.191 53.758 54.840 0.180 0.000 0.820 122 L CB 1.974 44.120 42.059 0.144 0.000 1.270 122 L HN 0.346 nan 8.230 nan 0.000 0.415 123 R N 3.688 124.117 120.500 -0.119 0.000 2.337 123 R HA 0.312 4.652 4.340 -0.000 0.000 0.319 123 R C -0.447 175.525 176.300 -0.547 0.000 0.954 123 R CA -0.397 55.414 56.100 -0.482 0.000 0.840 123 R CB 0.546 30.644 30.300 -0.337 0.000 1.164 123 R HN 0.713 nan 8.270 nan 0.000 0.472 124 N N 3.302 121.389 118.700 -1.022 0.000 2.740 124 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 124 N C 0.534 175.802 175.510 -0.403 0.000 1.062 124 N CA 1.623 53.946 53.050 -1.212 0.000 0.704 124 N CB -1.167 36.912 38.487 -0.681 0.000 0.968 124 N HN 1.096 nan 8.380 nan 0.000 0.547 125 G N -1.486 107.219 108.800 -0.158 0.000 2.184 125 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.264 125 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.264 125 G C -0.006 174.905 174.900 0.018 0.000 0.975 125 G CA 0.629 45.769 45.100 0.067 0.000 0.642 125 G HN 0.475 nan 8.290 nan 0.000 0.536 126 R N 0.262 120.737 120.500 -0.041 0.000 2.532 126 R HA 0.529 4.869 4.340 -0.000 0.000 0.295 126 R C -2.824 173.491 176.300 0.024 0.000 0.968 126 R CA -2.533 53.562 56.100 -0.009 0.000 0.916 126 R CB 0.893 31.174 30.300 -0.031 0.000 1.124 126 R HN 0.103 nan 8.270 nan 0.000 0.463 127 P HA 0.095 nan 4.420 nan 0.000 0.271 127 P C -0.518 176.832 177.300 0.084 0.000 1.220 127 P CA -0.201 62.945 63.100 0.076 0.000 0.768 127 P CB 0.599 32.336 31.700 0.062 0.000 0.848 128 V N 3.382 123.376 119.914 0.134 0.000 2.448 128 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 128 V C 1.068 177.247 176.094 0.142 0.000 1.025 128 V CA -0.130 62.240 62.300 0.117 0.000 0.859 128 V CB 1.417 33.306 31.823 0.111 0.000 0.988 128 V HN 0.711 nan 8.190 nan 0.000 0.431 129 T N -0.541 114.074 114.554 0.102 0.000 3.043 129 T HA 0.320 4.670 4.350 -0.000 0.000 0.272 129 T C 0.208 174.958 174.700 0.084 0.000 0.990 129 T CA -0.255 61.911 62.100 0.109 0.000 0.897 129 T CB 0.420 69.342 68.868 0.089 0.000 1.111 129 T HN 0.441 nan 8.240 nan 0.000 0.529 130 E N 1.240 121.477 120.200 0.060 0.000 2.171 130 E HA 0.563 4.913 4.350 -0.000 0.000 0.271 130 E C 0.726 177.341 176.600 0.025 0.000 0.916 130 E CA -0.168 56.256 56.400 0.041 0.000 0.774 130 E CB 1.355 31.072 29.700 0.028 0.000 1.128 130 E HN 0.444 nan 8.360 nan 0.000 0.403 131 G N 1.407 110.219 108.800 0.020 0.000 2.171 131 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.238 131 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.238 131 G C 0.103 174.999 174.900 -0.006 0.000 1.039 131 G CA 0.389 45.487 45.100 -0.003 0.000 0.759 131 G HN 0.516 nan 8.290 nan 0.000 0.501 132 V N -2.835 117.110 119.914 0.052 0.000 3.001 132 V HA 1.032 5.152 4.120 -0.000 0.000 0.314 132 V C 0.064 176.256 176.094 0.164 0.000 1.099 132 V CA 0.094 62.467 62.300 0.122 0.000 0.989 132 V CB 2.018 33.983 31.823 0.238 0.000 1.040 132 V HN 1.776 nan 8.190 nan 0.000 0.434 133 S N 0.843 116.691 115.700 0.247 0.000 2.643 133 S HA 0.852 5.322 4.470 -0.000 0.000 0.270 133 S C -1.097 173.613 174.600 0.182 0.000 1.166 133 S CA -0.302 58.015 58.200 0.196 0.000 0.815 133 S CB 2.081 65.375 63.200 0.156 0.000 1.139 133 S HN 1.601 nan 8.310 nan 0.000 0.472 134 E N -0.644 119.585 120.200 0.049 0.000 2.437 134 E HA 0.627 4.977 4.350 -0.000 0.000 0.280 134 E C -1.070 175.498 176.600 -0.053 0.000 1.044 134 E CA -1.067 55.210 56.400 -0.205 0.000 0.826 134 E CB 1.316 30.573 29.700 -0.738 0.000 1.358 134 E HN 0.826 nan 8.360 nan 0.000 0.459 135 T N -1.773 112.734 114.554 -0.077 0.000 2.937 135 T HA 0.652 5.001 4.350 -0.000 0.000 0.283 135 T C 0.778 175.376 174.700 -0.171 0.000 1.012 135 T CA -0.190 61.908 62.100 -0.003 0.000 0.997 135 T CB 1.163 70.123 68.868 0.153 0.000 1.136 135 T HN 0.704 nan 8.240 nan 0.000 0.551 136 V N -1.590 118.207 119.914 -0.195 0.000 3.610 136 V HA 0.590 4.709 4.120 -0.000 0.000 0.285 136 V C -0.045 175.919 176.094 -0.217 0.000 1.012 136 V CA -1.254 60.874 62.300 -0.286 0.000 0.975 136 V CB -0.448 31.157 31.823 -0.364 0.000 1.247 136 V HN 0.749 nan 8.190 nan 0.000 0.424 137 F N 1.637 121.625 119.950 0.063 0.000 2.466 137 F HA 0.493 5.020 4.527 -0.000 0.000 0.363 137 F C 0.386 176.328 175.800 0.237 0.000 1.109 137 F CA -0.010 58.069 58.000 0.132 0.000 1.161 137 F CB -0.068 38.916 39.000 -0.028 0.000 1.117 137 F HN 0.240 nan 8.300 nan 0.000 0.539 138 L N 6.381 127.820 121.223 0.360 0.000 2.357 138 L HA 0.444 4.783 4.340 -0.000 0.000 0.273 138 L C -2.055 174.971 176.870 0.259 0.000 1.080 138 L CA -2.151 52.864 54.840 0.292 0.000 0.803 138 L CB 1.013 43.239 42.059 0.277 0.000 1.174 138 L HN 0.332 nan 8.230 nan 0.000 0.443 139 P HA 0.312 nan 4.420 nan 0.000 0.277 139 P C -0.981 176.269 177.300 -0.084 0.000 1.240 139 P CA -0.439 62.622 63.100 -0.065 0.000 0.798 139 P CB 1.526 33.187 31.700 -0.065 0.000 0.979 140 R N 0.539 120.923 120.500 -0.193 0.000 3.006 140 R HA 0.278 4.618 4.340 -0.000 0.000 0.235 140 R C 1.071 177.294 176.300 -0.129 0.000 1.362 140 R CA -0.698 55.320 56.100 -0.137 0.000 1.067 140 R CB 0.382 30.568 30.300 -0.190 0.000 1.396 140 R HN 0.308 nan 8.270 nan 0.000 0.504 141 D N 0.427 120.773 120.400 -0.090 0.000 2.269 141 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 141 D C 0.247 176.499 176.300 -0.079 0.000 0.963 141 D CA 1.343 55.300 54.000 -0.071 0.000 0.864 141 D CB -0.032 40.742 40.800 -0.043 0.000 0.936 141 D HN 0.446 nan 8.370 nan 0.000 0.505 142 D N -1.281 119.054 120.400 -0.108 0.000 2.466 142 D HA 0.018 4.658 4.640 -0.000 0.000 0.271 142 D C 1.103 177.320 176.300 -0.137 0.000 1.193 142 D CA -0.259 53.699 54.000 -0.069 0.000 1.103 142 D CB -0.658 40.127 40.800 -0.026 0.000 1.184 142 D HN 0.253 nan 8.370 nan 0.000 0.593 143 H N -1.923 117.021 119.070 -0.210 0.000 2.539 143 H HA 0.441 4.996 4.556 -0.000 0.000 0.269 143 H C 0.194 175.269 175.328 -0.422 0.000 0.980 143 H CA -0.534 55.350 56.048 -0.274 0.000 1.152 143 H CB -0.292 29.370 29.762 -0.167 0.000 1.407 143 H HN 0.004 nan 8.280 nan 0.000 0.564 144 L N 0.156 120.891 121.223 -0.814 0.000 2.376 144 L HA 0.406 4.746 4.340 -0.000 0.000 0.267 144 L C -0.614 175.740 176.870 -0.861 0.000 1.035 144 L CA -1.222 53.164 54.840 -0.756 0.000 0.800 144 L CB 0.961 42.669 42.059 -0.585 0.000 1.290 144 L HN 0.090 nan 8.230 nan 0.000 0.462 145 F N -0.514 119.060 119.950 -0.626 0.000 2.557 145 F HA 0.689 5.216 4.527 -0.000 0.000 0.336 145 F C 0.112 175.546 175.800 -0.611 0.000 1.058 145 F CA -0.728 56.906 58.000 -0.610 0.000 0.988 145 F CB 1.515 40.086 39.000 -0.716 0.000 1.275 145 F HN 0.359 nan 8.300 nan 0.000 0.488 146 R N 0.802 121.296 120.500 -0.011 0.000 2.836 146 R HA 0.840 5.180 4.340 -0.000 0.000 0.269 146 R C -1.781 174.645 176.300 0.211 0.000 1.010 146 R CA -1.193 54.964 56.100 0.094 0.000 0.930 146 R CB 2.728 33.064 30.300 0.061 0.000 1.218 146 R HN 0.680 nan 8.270 nan 0.000 0.473 147 K N 1.092 121.544 120.400 0.087 0.000 2.587 147 K HA 0.418 4.738 4.320 -0.000 0.000 0.276 147 K C -1.938 174.632 176.600 -0.051 0.000 0.956 147 K CA -0.682 55.653 56.287 0.080 0.000 0.857 147 K CB 1.856 34.385 32.500 0.048 0.000 1.431 147 K HN 0.457 nan 8.250 nan 0.000 0.420 148 F N 2.049 122.013 119.950 0.023 0.000 2.520 148 F HA 0.465 4.992 4.527 -0.000 0.000 0.322 148 F C 0.153 175.730 175.800 -0.372 0.000 1.103 148 F CA -0.579 57.345 58.000 -0.126 0.000 0.926 148 F CB 1.720 40.594 39.000 -0.211 0.000 1.154 148 F HN 0.316 nan 8.300 nan 0.000 0.453 149 H N 1.948 120.865 119.070 -0.255 0.000 2.622 149 H HA 0.460 5.016 4.556 -0.000 0.000 0.363 149 H C -1.494 173.789 175.328 -0.075 0.000 1.151 149 H CA -0.747 55.222 56.048 -0.132 0.000 1.184 149 H CB 2.461 32.125 29.762 -0.163 0.000 1.643 149 H HN 0.550 nan 8.280 nan 0.000 0.531 150 Y N 1.269 121.905 120.300 0.560 0.000 2.477 150 Y HA 0.322 4.872 4.550 -0.000 0.000 0.347 150 Y C -0.706 175.226 175.900 0.054 0.000 0.981 150 Y CA -0.925 57.380 58.100 0.342 0.000 1.033 150 Y CB 2.011 40.545 38.460 0.123 0.000 1.245 150 Y HN 0.338 nan 8.280 nan 0.000 0.455 151 L N 2.151 123.164 121.223 -0.350 0.000 2.381 151 L HA 0.676 5.016 4.340 -0.000 0.000 0.274 151 L C -0.562 176.072 176.870 -0.393 0.000 0.988 151 L CA -0.121 54.242 54.840 -0.796 0.000 0.824 151 L CB 1.981 42.841 42.059 -1.998 0.000 1.263 151 L HN 0.639 nan 8.230 nan 0.000 0.410 152 T N 5.566 120.004 114.554 -0.193 0.000 2.897 152 T HA 0.654 5.004 4.350 -0.000 0.000 0.294 152 T C -0.750 173.971 174.700 0.035 0.000 1.004 152 T CA 0.276 62.342 62.100 -0.056 0.000 1.106 152 T CB 0.350 69.183 68.868 -0.059 0.000 0.949 152 T HN 0.489 nan 8.240 nan 0.000 0.520 153 F N 0.879 120.676 119.950 -0.256 0.000 2.713 153 F HA 0.656 5.183 4.527 -0.000 0.000 0.311 153 F C -2.365 173.346 175.800 -0.148 0.000 1.141 153 F CA -1.830 56.044 58.000 -0.210 0.000 0.939 153 F CB 0.825 39.591 39.000 -0.390 0.000 1.325 153 F HN 0.319 nan 8.300 nan 0.000 0.453 154 L N 3.356 124.467 121.223 -0.186 0.000 2.262 154 L HA 0.493 4.833 4.340 -0.000 0.000 0.288 154 L C -2.412 174.327 176.870 -0.218 0.000 1.035 154 L CA -1.815 52.855 54.840 -0.283 0.000 0.820 154 L CB 1.489 43.489 42.059 -0.099 0.000 1.204 154 L HN 0.417 nan 8.230 nan 0.000 0.424 155 P HA 0.047 nan 4.420 nan 0.000 0.265 155 P C -0.662 176.545 177.300 -0.156 0.000 1.193 155 P CA 0.190 63.129 63.100 -0.268 0.000 0.765 155 P CB 0.956 32.338 31.700 -0.529 0.000 0.823 156 S N 0.838 116.552 115.700 0.024 0.000 2.537 156 S HA 0.353 4.822 4.470 -0.000 0.000 0.271 156 S C 0.935 175.674 174.600 0.231 0.000 1.148 156 S CA -0.128 58.117 58.200 0.075 0.000 0.868 156 S CB 0.630 63.904 63.200 0.123 0.000 1.115 156 S HN 0.468 nan 8.310 nan 0.000 0.461 157 T N -0.175 114.519 114.554 0.233 0.000 3.035 157 T HA 0.014 4.364 4.350 -0.000 0.000 0.268 157 T C 0.791 175.628 174.700 0.229 0.000 1.109 157 T CA 1.368 63.652 62.100 0.308 0.000 1.119 157 T CB -0.431 68.578 68.868 0.236 0.000 0.900 157 T HN 0.722 nan 8.240 nan 0.000 0.503 158 D N 0.151 120.665 120.400 0.191 0.000 2.398 158 D HA 0.093 4.733 4.640 -0.000 0.000 0.210 158 D C -0.210 176.204 176.300 0.190 0.000 1.094 158 D CA -0.297 53.806 54.000 0.171 0.000 0.839 158 D CB 0.068 40.940 40.800 0.120 0.000 0.963 158 D HN 0.323 nan 8.370 nan 0.000 0.506 159 D N 0.760 121.279 120.400 0.199 0.000 2.332 159 D HA 0.436 5.076 4.640 -0.000 0.000 0.252 159 D C -0.066 176.360 176.300 0.211 0.000 1.050 159 D CA -0.359 53.692 54.000 0.084 0.000 0.970 159 D CB 1.437 42.246 40.800 0.015 0.000 1.141 159 D HN 0.117 nan 8.370 nan 0.000 0.485 160 F N -1.118 118.785 119.950 -0.078 0.000 2.613 160 F HA 0.637 5.164 4.527 -0.000 0.000 0.310 160 F C -1.661 173.946 175.800 -0.321 0.000 1.085 160 F CA -1.123 56.859 58.000 -0.030 0.000 0.945 160 F CB 0.860 39.907 39.000 0.078 0.000 1.298 160 F HN 0.119 nan 8.300 nan 0.000 0.455 161 Y N -0.104 120.303 120.300 0.178 0.000 2.598 161 Y HA 0.676 5.226 4.550 -0.000 0.000 0.340 161 Y C -0.761 175.229 175.900 0.150 0.000 1.038 161 Y CA -1.048 57.132 58.100 0.133 0.000 1.100 161 Y CB 1.853 40.376 38.460 0.105 0.000 1.281 161 Y HN 0.589 nan 8.280 nan 0.000 0.488 162 D N 0.017 120.650 120.400 0.388 0.000 2.837 162 D HA 0.221 4.861 4.640 -0.000 0.000 0.220 162 D C -1.676 174.771 176.300 0.245 0.000 1.236 162 D CA -0.302 53.880 54.000 0.304 0.000 0.838 162 D CB 2.754 43.723 40.800 0.282 0.000 1.647 162 D HN 0.559 nan 8.370 nan 0.000 0.486 163 c N 2.032 120.658 118.600 0.044 0.000 2.264 163 c HA 0.401 4.971 4.570 -0.000 0.000 0.324 163 c C 0.012 173.963 174.090 -0.231 0.000 1.267 163 c CA -0.337 55.802 56.329 -0.316 0.000 1.618 163 c CB -0.055 42.123 42.510 -0.554 0.000 2.278 163 c HN 0.520 nan 8.230 nan 0.000 0.499 164 E N 4.187 124.239 120.200 -0.247 0.000 2.133 164 E HA 0.578 4.928 4.350 -0.000 0.000 0.274 164 E C -1.266 175.184 176.600 -0.251 0.000 0.930 164 E CA -0.278 56.017 56.400 -0.174 0.000 0.770 164 E CB 1.410 31.056 29.700 -0.090 0.000 1.104 164 E HN 0.635 nan 8.360 nan 0.000 0.403 165 V N 4.285 124.063 119.914 -0.227 0.000 2.487 165 V HA 0.263 4.383 4.120 -0.000 0.000 0.298 165 V C -0.533 175.462 176.094 -0.165 0.000 1.028 165 V CA -0.816 61.329 62.300 -0.258 0.000 0.860 165 V CB 1.891 33.518 31.823 -0.327 0.000 0.991 165 V HN 0.658 nan 8.190 nan 0.000 0.427 166 D N 2.327 122.643 120.400 -0.140 0.000 2.375 166 D HA 0.573 5.212 4.640 -0.000 0.000 0.247 166 D C -1.150 175.128 176.300 -0.037 0.000 1.061 166 D CA -0.171 53.789 54.000 -0.065 0.000 0.834 166 D CB 1.621 42.392 40.800 -0.048 0.000 1.247 166 D HN 0.743 nan 8.370 nan 0.000 0.489 167 H N 2.129 121.137 119.070 -0.102 0.000 2.996 167 H HA 0.221 4.777 4.556 -0.000 0.000 0.368 167 H C 0.109 175.484 175.328 0.079 0.000 1.185 167 H CA -0.686 55.296 56.048 -0.110 0.000 1.160 167 H CB 0.683 30.345 29.762 -0.167 0.000 1.820 167 H HN 0.260 nan 8.280 nan 0.000 0.547 168 W N 2.439 123.429 121.300 -0.517 0.000 2.341 168 W HA -0.038 4.622 4.660 -0.000 0.000 0.283 168 W C 1.915 178.380 176.519 -0.089 0.000 1.215 168 W CA 1.752 58.935 57.345 -0.270 0.000 1.211 168 W CB -0.991 28.286 29.460 -0.306 0.000 1.131 168 W HN 0.801 nan 8.180 nan 0.000 0.552 169 G N -0.430 108.558 108.800 0.312 0.000 2.920 169 G HA2 0.164 4.123 3.960 -0.000 0.000 0.208 169 G HA3 0.164 4.123 3.960 -0.000 0.000 0.208 169 G C 0.380 175.386 174.900 0.176 0.000 1.159 169 G CA -0.209 45.061 45.100 0.284 0.000 0.784 169 G HN -0.009 nan 8.290 nan 0.000 0.535 170 L N 0.346 121.663 121.223 0.158 0.000 2.322 170 L HA 0.358 4.698 4.340 -0.000 0.000 0.279 170 L C 1.143 178.045 176.870 0.054 0.000 1.036 170 L CA -0.952 53.936 54.840 0.080 0.000 0.807 170 L CB 1.693 43.786 42.059 0.057 0.000 1.226 170 L HN -0.013 nan 8.230 nan 0.000 0.433 171 E N 2.227 122.444 120.200 0.029 0.000 2.007 171 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 171 E C 0.040 176.649 176.600 0.015 0.000 0.999 171 E CA 1.390 57.800 56.400 0.017 0.000 0.811 171 E CB 0.087 29.791 29.700 0.007 0.000 0.762 171 E HN 0.744 nan 8.360 nan 0.000 0.450 172 E N 0.983 121.188 120.200 0.009 0.000 2.320 172 E HA 0.425 4.775 4.350 -0.000 0.000 0.264 172 E C -2.599 174.001 176.600 -0.000 0.000 0.923 172 E CA -2.453 53.950 56.400 0.005 0.000 0.796 172 E CB 1.196 30.895 29.700 -0.001 0.000 1.262 172 E HN -0.168 nan 8.360 nan 0.000 0.428 173 P HA -0.031 nan 4.420 nan 0.000 0.265 173 P C -0.779 176.502 177.300 -0.033 0.000 1.193 173 P CA -0.307 62.779 63.100 -0.023 0.000 0.765 173 P CB 0.503 32.189 31.700 -0.024 0.000 0.823 174 L N 4.224 125.414 121.223 -0.056 0.000 2.326 174 L HA 0.379 4.719 4.340 -0.000 0.000 0.278 174 L C 0.333 177.165 176.870 -0.064 0.000 1.092 174 L CA -0.143 54.661 54.840 -0.060 0.000 0.810 174 L CB 0.324 42.332 42.059 -0.086 0.000 1.153 174 L HN 0.336 nan 8.230 nan 0.000 0.439 175 R N 3.953 124.435 120.500 -0.030 0.000 2.451 175 R HA 0.413 4.753 4.340 -0.000 0.000 0.307 175 R C -1.109 175.214 176.300 0.038 0.000 0.965 175 R CA -0.898 55.203 56.100 0.001 0.000 0.865 175 R CB 1.188 31.512 30.300 0.039 0.000 1.174 175 R HN 0.435 nan 8.270 nan 0.000 0.455 176 K N 2.568 122.992 120.400 0.040 0.000 2.235 176 K HA 0.246 4.566 4.320 -0.000 0.000 0.266 176 K C -0.435 176.289 176.600 0.207 0.000 0.980 176 K CA -0.549 55.797 56.287 0.099 0.000 0.849 176 K CB 1.301 33.831 32.500 0.050 0.000 1.098 176 K HN 0.536 nan 8.250 nan 0.000 0.445 177 H N 1.374 120.529 119.070 0.142 0.000 2.482 177 H HA 0.297 4.853 4.556 -0.000 0.000 0.344 177 H C -1.056 174.459 175.328 0.313 0.000 1.151 177 H CA -0.212 55.964 56.048 0.213 0.000 1.300 177 H CB 1.088 30.916 29.762 0.110 0.000 1.494 177 H HN 0.635 nan 8.280 nan 0.000 0.542 178 W N 3.587 124.745 121.300 -0.237 0.000 3.425 178 W HA 0.296 4.955 4.660 -0.000 0.000 0.318 178 W C -1.635 174.874 176.519 -0.017 0.000 1.201 178 W CA -0.365 56.959 57.345 -0.034 0.000 1.212 178 W CB 1.304 30.773 29.460 0.015 0.000 1.355 178 W HN 0.601 nan 8.180 nan 0.000 0.515 179 E N 3.919 123.665 120.200 -0.757 0.000 2.356 179 E HA 0.319 4.669 4.350 -0.000 0.000 0.275 179 E C -1.568 174.349 176.600 -1.137 0.000 0.904 179 E CA -1.215 54.871 56.400 -0.523 0.000 0.757 179 E CB 2.451 32.070 29.700 -0.135 0.000 1.232 179 E HN 0.306 nan 8.360 nan 0.000 0.442 180 F N 2.125 121.684 119.950 -0.652 0.000 2.429 180 F HA 0.275 4.802 4.527 -0.000 0.000 0.348 180 F C -0.363 175.325 175.800 -0.187 0.000 1.109 180 F CA 0.125 57.899 58.000 -0.377 0.000 1.232 180 F CB 0.632 39.719 39.000 0.146 0.000 1.157 180 F HN 0.310 nan 8.300 nan 0.000 0.564 181 E N 4.543 123.972 120.200 -1.286 0.000 2.290 181 E HA 0.193 4.543 4.350 -0.000 0.000 0.274 181 E C -0.986 174.970 176.600 -1.072 0.000 0.889 181 E CA -0.839 54.995 56.400 -0.944 0.000 0.760 181 E CB 2.130 31.552 29.700 -0.462 0.000 1.206 181 E HN 0.655 nan 8.360 nan 0.000 0.419 182 E N 0.000 119.779 120.200 -0.701 0.000 2.725 182 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 182 E CA 0.000 56.232 56.400 -0.281 0.000 0.976 182 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440